REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w76_1_A DATA FIRST_RESID 44 DATA SEQUENCE QEVEFDIPPQ ALGSALQEFG RQADIQVLYR PEEVRNKRSS AIKGKLEPNQ DATA SEQUENCE AITELLRGTG ASVDFQGNAI TISVAEAADS SVDLGATMIT SNQLGTITED DATA SEQUENCE SGSYTPGTIA TATRLVLTPR ETPQSITVVT RQNMDDFGLN NIDDVMRHTP DATA SEQUENCE GITVSAYDTD RNNYYARGFS INNFQYDGIP STARNVGYSA GNTLSDMAIY DATA SEQUENCE DRVEVLKGAT GLLTGAGSLG ATINLIRKKP THEFKGHVEL GAGSWDNYRS DATA SEQUENCE ELDVSGPLTE SGNVRGRAVA AYQDKHSFMD HYERKTSVYY GILEFDLNPD DATA SEQUENCE TMLTVGADYQ DNDPKGSGWS GSFPLFDSQG NRNDVSRSFN NGAKWSSWEQ DATA SEQUENCE YTRTVFANLE HNFANGWVGK VQLDHKINGY HAPLGAIMGD WPAPDNSAKI DATA SEQUENCE VAQKYTGETK SNSLDIYLTG PFQFLGREHE LVVGTSASFS HWEGKSYWNL DATA SEQUENCE RNYDNTTDDF INWDGDIGKP DWGTPSQYID DKTRQLGSYM TARFNVTDDL DATA SEQUENCE NLFLGGRVVD YRVTGLNPTI RESGRFIPYV GAVYDLNDTY SVYASYTDIF DATA SEQUENCE MPQDSWYRDS SNKLLEPDEG QNYEIGIKGE YLDGRLNTSL AYFEIHEENR DATA SEQUENCE AEEDALYNSK PTNPAITYAY KGIKAKTKGY EAEISGELAP GWQVQAGYTH DATA SEQUENCE KIIRDDSGKK VSTWEPQDQL SLYTSYKFKG ALDKLTVGGG ARWQGKSWQM DATA SEQUENCE VYNNPRSRWE KFSQEDYWLV DLMARYQITD KLSASVNVNN VFDKTYYTNI DATA SEQUENCE GFYTSASYGD PRNLMFSTRW DF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.044 176.000 0.073 0.000 1.003 44 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 44 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 45 E N 0.828 121.070 120.200 0.071 0.000 2.415 45 E HA 0.271 4.618 4.350 -0.005 0.000 0.263 45 E C -1.092 175.546 176.600 0.064 0.000 0.995 45 E CA 0.062 56.512 56.400 0.084 0.000 0.915 45 E CB 0.768 30.512 29.700 0.072 0.000 0.951 45 E HN 0.242 nan 8.360 nan 0.000 0.449 46 V N 3.322 123.283 119.914 0.078 0.000 2.960 46 V HA 0.229 4.346 4.120 -0.005 0.000 0.315 46 V C -0.488 175.518 176.094 -0.145 0.000 1.087 46 V CA -0.870 61.372 62.300 -0.095 0.000 0.982 46 V CB 2.018 33.659 31.823 -0.303 0.000 1.039 46 V HN 0.652 nan 8.190 nan 0.000 0.437 47 E N 1.443 121.463 120.200 -0.300 0.000 2.046 47 E HA 0.486 4.833 4.350 -0.005 0.000 0.279 47 E C -1.490 174.889 176.600 -0.368 0.000 0.989 47 E CA -0.064 56.219 56.400 -0.196 0.000 0.798 47 E CB 0.403 30.038 29.700 -0.110 0.000 1.086 47 E HN 0.403 nan 8.360 nan 0.000 0.399 48 F N 2.355 122.291 119.950 -0.023 0.000 2.432 48 F HA 0.383 4.907 4.527 -0.005 0.000 0.329 48 F C 0.129 175.926 175.800 -0.005 0.000 1.076 48 F CA -0.760 57.222 58.000 -0.030 0.000 1.018 48 F CB 1.571 40.576 39.000 0.007 0.000 1.201 48 F HN 0.307 nan 8.300 nan 0.000 0.489 49 D N 2.858 123.373 120.400 0.191 0.000 2.411 49 D HA 0.341 4.978 4.640 -0.005 0.000 0.239 49 D C -1.465 174.910 176.300 0.124 0.000 1.307 49 D CA -0.002 54.075 54.000 0.129 0.000 0.930 49 D CB 0.145 40.988 40.800 0.071 0.000 1.395 49 D HN 0.360 nan 8.370 nan 0.000 0.536 50 I N 4.349 125.004 120.570 0.142 0.000 2.448 50 I HA 0.393 4.560 4.170 -0.005 0.000 0.281 50 I C -2.190 173.970 176.117 0.073 0.000 1.027 50 I CA -1.798 59.570 61.300 0.113 0.000 1.111 50 I CB 2.193 40.286 38.000 0.155 0.000 1.236 50 I HN 0.110 nan 8.210 nan 0.000 0.452 51 P HA 0.341 nan 4.420 nan 0.000 0.279 51 P C -2.694 174.621 177.300 0.025 0.000 1.252 51 P CA -2.039 61.083 63.100 0.036 0.000 0.811 51 P CB 0.034 31.755 31.700 0.034 0.000 1.035 52 P HA 0.046 nan 4.420 nan 0.000 0.265 52 P C -0.254 177.050 177.300 0.006 0.000 1.193 52 P CA 0.746 63.848 63.100 0.004 0.000 0.765 52 P CB 0.160 31.861 31.700 0.002 0.000 0.823 53 Q N 1.253 121.052 119.800 -0.001 0.000 2.894 53 Q HA 0.629 4.966 4.340 -0.005 0.000 0.328 53 Q C -1.349 174.646 176.000 -0.008 0.000 0.807 53 Q CA -1.300 54.504 55.803 0.002 0.000 0.831 53 Q CB 0.434 29.178 28.738 0.009 0.000 1.389 53 Q HN 0.284 nan 8.270 nan 0.000 0.489 54 A N 0.999 123.818 122.820 -0.002 0.000 2.548 54 A HA 0.178 4.495 4.320 -0.005 0.000 0.247 54 A C 0.823 178.381 177.584 -0.044 0.000 1.067 54 A CA -0.214 51.817 52.037 -0.010 0.000 0.757 54 A CB -0.028 18.980 19.000 0.013 0.000 0.996 54 A HN 0.674 nan 8.150 nan 0.000 0.504 55 L N 4.155 125.334 121.223 -0.074 0.000 2.089 55 L HA -0.135 4.202 4.340 -0.005 0.000 0.213 55 L C 2.281 179.015 176.870 -0.226 0.000 1.079 55 L CA 2.800 57.555 54.840 -0.141 0.000 0.758 55 L CB -1.091 40.879 42.059 -0.149 0.000 0.891 55 L HN 0.837 nan 8.230 nan 0.000 0.433 56 G N -1.565 107.126 108.800 -0.183 0.000 2.545 56 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.217 56 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.217 56 G C 1.573 176.418 174.900 -0.090 0.000 1.218 56 G CA 1.092 46.085 45.100 -0.179 0.000 0.787 56 G HN 0.491 nan 8.290 nan 0.000 0.571 57 S N 1.183 116.875 115.700 -0.014 0.000 2.374 57 S HA -0.123 4.344 4.470 -0.005 0.000 0.227 57 S C 2.725 177.329 174.600 0.006 0.000 1.037 57 S CA 1.489 59.696 58.200 0.012 0.000 1.024 57 S CB -0.477 62.732 63.200 0.015 0.000 0.861 57 S HN 0.664 nan 8.310 nan 0.000 0.456 58 A N 0.957 123.760 122.820 -0.030 0.000 1.969 58 A HA 0.077 4.394 4.320 -0.005 0.000 0.218 58 A C 2.102 179.694 177.584 0.013 0.000 1.169 58 A CA 0.951 52.984 52.037 -0.006 0.000 0.635 58 A CB -0.534 18.438 19.000 -0.046 0.000 0.810 58 A HN 0.456 nan 8.150 nan 0.000 0.445 59 L N -1.556 119.613 121.223 -0.089 0.000 2.109 59 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 59 L C 2.817 179.762 176.870 0.125 0.000 1.086 59 L CA 1.352 56.149 54.840 -0.073 0.000 0.760 59 L CB -0.351 41.462 42.059 -0.409 0.000 0.910 59 L HN 0.390 nan 8.230 nan 0.000 0.437 60 Q N 0.059 119.929 119.800 0.116 0.000 2.079 60 Q HA -0.245 4.092 4.340 -0.005 0.000 0.200 60 Q C 2.072 178.159 176.000 0.144 0.000 0.974 60 Q CA 1.649 57.548 55.803 0.160 0.000 0.840 60 Q CB 0.053 28.871 28.738 0.134 0.000 0.898 60 Q HN 0.335 nan 8.270 nan 0.000 0.430 61 E N -0.932 119.343 120.200 0.124 0.000 2.077 61 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 61 E C 1.547 178.237 176.600 0.150 0.000 0.989 61 E CA 1.041 57.508 56.400 0.112 0.000 0.800 61 E CB -0.177 29.582 29.700 0.099 0.000 0.746 61 E HN 0.376 nan 8.360 nan 0.000 0.452 62 F N 0.491 120.480 119.950 0.065 0.000 2.069 62 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 62 F C 2.098 177.970 175.800 0.120 0.000 1.113 62 F CA 1.992 60.061 58.000 0.115 0.000 1.214 62 F CB -0.688 38.349 39.000 0.061 0.000 0.978 62 F HN 0.092 nan 8.300 nan 0.000 0.474 63 G N -0.000 108.969 108.800 0.282 0.000 2.469 63 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.220 63 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.220 63 G C 1.836 176.760 174.900 0.039 0.000 1.136 63 G CA 0.894 46.103 45.100 0.182 0.000 0.759 63 G HN 0.299 nan 8.290 nan 0.000 0.562 64 R N -0.300 120.219 120.500 0.032 0.000 2.075 64 R HA -0.057 4.280 4.340 -0.005 0.000 0.230 64 R C 2.866 179.033 176.300 -0.223 0.000 1.140 64 R CA 1.725 57.829 56.100 0.007 0.000 0.928 64 R CB -0.393 29.942 30.300 0.059 0.000 0.834 64 R HN 0.389 nan 8.270 nan 0.000 0.429 65 Q N -0.820 118.743 119.800 -0.395 0.000 2.291 65 Q HA -0.086 4.251 4.340 -0.005 0.000 0.206 65 Q C 1.492 176.982 176.000 -0.849 0.000 0.976 65 Q CA 1.499 56.787 55.803 -0.859 0.000 0.875 65 Q CB 0.184 28.582 28.738 -0.565 0.000 0.927 65 Q HN 0.351 nan 8.270 nan 0.000 0.450 66 A N 0.064 122.564 122.820 -0.532 0.000 2.303 66 A HA 0.040 4.357 4.320 -0.005 0.000 0.217 66 A C -0.380 177.129 177.584 -0.125 0.000 1.205 66 A CA 0.007 51.815 52.037 -0.383 0.000 0.875 66 A CB 0.489 19.190 19.000 -0.497 0.000 0.910 66 A HN 0.295 nan 8.150 nan 0.000 0.501 67 D N -0.699 119.676 120.400 -0.041 0.000 2.746 67 D HA -0.156 4.481 4.640 -0.005 0.000 0.241 67 D C -0.396 175.941 176.300 0.063 0.000 1.140 67 D CA 1.135 55.168 54.000 0.056 0.000 0.707 67 D CB -1.333 39.514 40.800 0.078 0.000 1.034 67 D HN 0.527 nan 8.370 nan 0.000 0.423 68 I N 0.080 120.695 120.570 0.075 0.000 2.775 68 I HA 0.088 4.255 4.170 -0.005 0.000 0.295 68 I C -0.281 175.919 176.117 0.138 0.000 1.287 68 I CA -0.648 60.723 61.300 0.119 0.000 1.029 68 I CB 2.458 40.559 38.000 0.168 0.000 1.282 68 I HN -0.117 nan 8.210 nan 0.000 0.426 69 Q N 4.649 124.524 119.800 0.126 0.000 2.256 69 Q HA 0.556 4.893 4.340 -0.005 0.000 0.254 69 Q C -1.611 174.468 176.000 0.132 0.000 0.916 69 Q CA -0.550 55.324 55.803 0.119 0.000 0.932 69 Q CB 1.687 30.476 28.738 0.084 0.000 1.207 69 Q HN 0.460 nan 8.270 nan 0.000 0.426 70 V N 5.972 125.981 119.914 0.157 0.000 2.384 70 V HA 0.405 4.522 4.120 -0.005 0.000 0.287 70 V C -0.365 175.820 176.094 0.152 0.000 1.020 70 V CA -0.688 61.718 62.300 0.177 0.000 0.850 70 V CB 1.253 33.227 31.823 0.252 0.000 0.987 70 V HN 0.666 nan 8.190 nan 0.000 0.436 71 L N 6.365 127.644 121.223 0.093 0.000 2.329 71 L HA 0.793 5.130 4.340 -0.005 0.000 0.279 71 L C -0.776 176.138 176.870 0.073 0.000 1.014 71 L CA -0.747 54.093 54.840 -0.001 0.000 0.814 71 L CB 1.345 43.383 42.059 -0.036 0.000 1.257 71 L HN 0.792 nan 8.230 nan 0.000 0.424 72 Y N -0.243 120.036 120.300 -0.036 0.000 2.581 72 Y HA 0.619 5.165 4.550 -0.005 0.000 0.337 72 Y C -0.998 174.876 175.900 -0.043 0.000 1.108 72 Y CA -1.582 56.491 58.100 -0.045 0.000 1.033 72 Y CB 1.228 39.661 38.460 -0.045 0.000 1.318 72 Y HN 0.391 nan 8.280 nan 0.000 0.459 73 R N 3.583 124.142 120.500 0.099 0.000 2.216 73 R HA 0.250 4.587 4.340 -0.005 0.000 0.332 73 R C -2.010 174.369 176.300 0.131 0.000 1.056 73 R CA -1.661 54.456 56.100 0.028 0.000 0.901 73 R CB 0.817 31.119 30.300 0.003 0.000 1.039 73 R HN 0.513 nan 8.270 nan 0.000 0.456 74 P HA -0.274 nan 4.420 nan 0.000 0.215 74 P C 0.938 178.292 177.300 0.089 0.000 1.157 74 P CA 1.441 64.618 63.100 0.128 0.000 0.874 74 P CB 0.220 31.945 31.700 0.042 0.000 0.790 75 E N 0.984 121.204 120.200 0.033 0.000 2.338 75 E HA -0.191 4.156 4.350 -0.005 0.000 0.197 75 E C 1.572 178.188 176.600 0.027 0.000 1.007 75 E CA 1.157 57.572 56.400 0.024 0.000 0.849 75 E CB -0.699 28.997 29.700 -0.007 0.000 0.774 75 E HN 0.370 nan 8.360 nan 0.000 0.506 76 E N 0.513 120.735 120.200 0.036 0.000 2.158 76 E HA -0.056 4.291 4.350 -0.005 0.000 0.191 76 E C 1.928 178.539 176.600 0.018 0.000 0.982 76 E CA 1.295 57.709 56.400 0.024 0.000 0.823 76 E CB 0.327 30.041 29.700 0.023 0.000 0.766 76 E HN 0.309 nan 8.360 nan 0.000 0.468 77 V N -0.945 118.989 119.914 0.034 0.000 3.514 77 V HA 0.205 4.322 4.120 -0.005 0.000 0.301 77 V C 1.794 177.887 176.094 -0.001 0.000 1.346 77 V CA 0.242 62.534 62.300 -0.012 0.000 1.156 77 V CB -0.051 31.725 31.823 -0.077 0.000 1.029 77 V HN 0.039 nan 8.190 nan 0.000 0.428 78 R N 2.577 123.093 120.500 0.025 0.000 2.119 78 R HA -0.001 4.336 4.340 -0.005 0.000 0.222 78 R C 0.946 177.262 176.300 0.028 0.000 1.088 78 R CA 1.761 57.886 56.100 0.041 0.000 0.984 78 R CB 0.052 30.384 30.300 0.053 0.000 0.884 78 R HN 0.753 nan 8.270 nan 0.000 0.447 79 N N 0.274 118.983 118.700 0.015 0.000 2.467 79 N HA 0.169 4.906 4.740 -0.005 0.000 0.278 79 N C -1.318 174.192 175.510 0.000 0.000 1.306 79 N CA -0.381 52.677 53.050 0.012 0.000 0.905 79 N CB 0.820 39.315 38.487 0.014 0.000 1.236 79 N HN 0.025 nan 8.380 nan 0.000 0.509 80 K N 0.171 120.565 120.400 -0.010 0.000 2.435 80 K HA 0.537 4.854 4.320 -0.005 0.000 0.251 80 K C -0.593 175.988 176.600 -0.032 0.000 0.954 80 K CA -0.693 55.580 56.287 -0.024 0.000 0.820 80 K CB 2.426 34.904 32.500 -0.037 0.000 1.292 80 K HN 0.031 nan 8.250 nan 0.000 0.436 81 R N 0.244 120.725 120.500 -0.033 0.000 2.803 81 R HA 0.380 4.717 4.340 -0.005 0.000 0.276 81 R C -0.562 175.710 176.300 -0.047 0.000 0.978 81 R CA -0.809 55.270 56.100 -0.035 0.000 0.939 81 R CB 2.013 32.302 30.300 -0.018 0.000 1.179 81 R HN 0.766 nan 8.270 nan 0.000 0.472 82 S N 0.143 115.812 115.700 -0.051 0.000 2.617 82 S HA 0.332 4.799 4.470 -0.005 0.000 0.269 82 S C 0.036 174.612 174.600 -0.039 0.000 1.292 82 S CA -0.931 57.233 58.200 -0.059 0.000 1.010 82 S CB 1.310 64.473 63.200 -0.062 0.000 0.944 82 S HN 0.545 nan 8.310 nan 0.000 0.536 83 S N 0.795 116.469 115.700 -0.043 0.000 2.616 83 S HA 0.668 5.135 4.470 -0.005 0.000 0.277 83 S C 0.300 174.887 174.600 -0.022 0.000 1.234 83 S CA -0.779 57.404 58.200 -0.028 0.000 1.028 83 S CB 0.751 63.934 63.200 -0.029 0.000 0.988 83 S HN 1.165 nan 8.310 nan 0.000 0.522 84 A N 1.848 124.664 122.820 -0.006 0.000 2.540 84 A HA 0.438 4.755 4.320 -0.005 0.000 0.239 84 A C 0.184 177.773 177.584 0.008 0.000 1.061 84 A CA -0.302 51.740 52.037 0.008 0.000 0.758 84 A CB -0.844 18.164 19.000 0.014 0.000 0.991 84 A HN 0.878 nan 8.150 nan 0.000 0.502 85 I N -0.580 120.005 120.570 0.026 0.000 2.545 85 I HA 0.802 4.969 4.170 -0.005 0.000 0.292 85 I C -0.483 175.679 176.117 0.076 0.000 1.040 85 I CA -1.076 60.240 61.300 0.028 0.000 1.068 85 I CB 2.329 40.319 38.000 -0.017 0.000 1.251 85 I HN 0.369 nan 8.210 nan 0.000 0.424 86 K N 3.889 124.336 120.400 0.079 0.000 2.637 86 K HA 0.804 5.121 4.320 -0.005 0.000 0.248 86 K C -0.385 176.281 176.600 0.109 0.000 0.971 86 K CA 0.409 56.753 56.287 0.095 0.000 0.858 86 K CB 1.443 33.980 32.500 0.061 0.000 1.170 86 K HN 1.228 nan 8.250 nan 0.000 0.443 87 G N 2.321 111.207 108.800 0.144 0.000 2.409 87 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.421 87 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.421 87 G C -1.383 173.615 174.900 0.164 0.000 1.259 87 G CA -0.983 44.189 45.100 0.121 0.000 1.011 87 G HN 0.525 nan 8.290 nan 0.000 0.497 88 K N 0.055 120.523 120.400 0.113 0.000 2.412 88 K HA 0.546 4.863 4.320 -0.005 0.000 0.284 88 K C -0.094 176.603 176.600 0.161 0.000 1.046 88 K CA 0.313 56.669 56.287 0.115 0.000 0.999 88 K CB -0.099 32.443 32.500 0.070 0.000 0.941 88 K HN 0.448 nan 8.250 nan 0.000 0.474 89 L N 2.342 123.714 121.223 0.248 0.000 2.568 89 L HA 0.331 4.668 4.340 -0.005 0.000 0.257 89 L C -0.657 176.373 176.870 0.265 0.000 1.024 89 L CA -0.944 54.041 54.840 0.241 0.000 0.854 89 L CB 2.287 44.484 42.059 0.229 0.000 1.460 89 L HN 0.548 nan 8.230 nan 0.000 0.409 90 E N 1.568 121.872 120.200 0.174 0.000 2.227 90 E HA 0.198 4.545 4.350 -0.005 0.000 0.282 90 E C -1.772 174.949 176.600 0.202 0.000 1.015 90 E CA -1.713 54.787 56.400 0.167 0.000 0.823 90 E CB 1.728 31.481 29.700 0.088 0.000 1.081 90 E HN 0.261 nan 8.360 nan 0.000 0.396 91 P HA -0.192 nan 4.420 nan 0.000 0.220 91 P C 0.676 178.191 177.300 0.359 0.000 1.144 91 P CA 1.160 64.493 63.100 0.389 0.000 0.800 91 P CB 0.176 32.099 31.700 0.372 0.000 0.772 92 N N -0.933 117.894 118.700 0.212 0.000 2.395 92 N HA -0.065 4.672 4.740 -0.005 0.000 0.175 92 N C 1.635 177.207 175.510 0.105 0.000 1.029 92 N CA 0.697 53.857 53.050 0.183 0.000 0.897 92 N CB -0.751 37.610 38.487 -0.209 0.000 0.991 92 N HN 0.179 nan 8.380 nan 0.000 0.441 93 Q N 1.027 120.856 119.800 0.048 0.000 1.942 93 Q HA 0.032 4.369 4.340 -0.005 0.000 0.203 93 Q C 2.266 178.258 176.000 -0.013 0.000 0.987 93 Q CA 2.112 57.926 55.803 0.017 0.000 0.844 93 Q CB -0.397 28.350 28.738 0.015 0.000 0.911 93 Q HN 0.451 nan 8.270 nan 0.000 0.423 94 A N 0.869 123.658 122.820 -0.053 0.000 1.942 94 A HA -0.323 3.994 4.320 -0.005 0.000 0.227 94 A C 2.037 179.510 177.584 -0.184 0.000 1.445 94 A CA 2.280 54.196 52.037 -0.200 0.000 0.704 94 A CB -1.096 17.561 19.000 -0.572 0.000 0.841 94 A HN 0.515 nan 8.150 nan 0.000 0.495 95 I N -0.207 120.277 120.570 -0.143 0.000 2.252 95 I HA -0.148 4.019 4.170 -0.005 0.000 0.245 95 I C 2.653 178.623 176.117 -0.247 0.000 1.102 95 I CA 2.640 63.687 61.300 -0.422 0.000 1.385 95 I CB -0.509 37.215 38.000 -0.460 0.000 1.064 95 I HN 0.544 nan 8.210 nan 0.000 0.414 96 T N -2.866 111.635 114.554 -0.088 0.000 3.035 96 T HA -0.098 4.249 4.350 -0.005 0.000 0.268 96 T C 1.767 176.422 174.700 -0.075 0.000 1.109 96 T CA 1.269 63.332 62.100 -0.062 0.000 1.119 96 T CB -0.403 68.470 68.868 0.009 0.000 0.900 96 T HN 0.487 nan 8.240 nan 0.000 0.503 97 E N 0.638 120.788 120.200 -0.083 0.000 2.016 97 E HA 0.040 4.387 4.350 -0.005 0.000 0.190 97 E C 2.084 178.630 176.600 -0.089 0.000 0.985 97 E CA 0.841 57.198 56.400 -0.071 0.000 0.802 97 E CB -0.331 29.330 29.700 -0.064 0.000 0.762 97 E HN 0.450 nan 8.360 nan 0.000 0.448 98 L N 0.753 121.899 121.223 -0.128 0.000 2.054 98 L HA -0.267 4.070 4.340 -0.005 0.000 0.220 98 L C 2.019 178.806 176.870 -0.139 0.000 1.081 98 L CA 1.500 56.255 54.840 -0.142 0.000 0.780 98 L CB -0.149 41.777 42.059 -0.223 0.000 0.893 98 L HN 0.236 nan 8.230 nan 0.000 0.438 99 L N -0.617 120.511 121.223 -0.158 0.000 2.599 99 L HA -0.008 4.329 4.340 -0.005 0.000 0.230 99 L C 1.308 178.124 176.870 -0.090 0.000 1.141 99 L CA -0.258 54.500 54.840 -0.136 0.000 0.877 99 L CB -0.493 41.475 42.059 -0.152 0.000 1.009 99 L HN 0.225 nan 8.230 nan 0.000 0.447 100 R N 0.865 121.321 120.500 -0.074 0.000 2.538 100 R HA 0.094 4.431 4.340 -0.005 0.000 0.282 100 R C 1.173 177.447 176.300 -0.044 0.000 1.009 100 R CA 1.074 57.144 56.100 -0.050 0.000 1.063 100 R CB 0.223 30.498 30.300 -0.041 0.000 0.945 100 R HN 0.296 nan 8.270 nan 0.000 0.414 101 G N 2.297 111.076 108.800 -0.036 0.000 2.234 101 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.260 101 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.260 101 G C 0.721 175.601 174.900 -0.034 0.000 0.987 101 G CA 0.822 45.904 45.100 -0.031 0.000 0.625 101 G HN 0.758 nan 8.290 nan 0.000 0.532 102 T N -2.069 112.458 114.554 -0.046 0.000 3.065 102 T HA 0.435 4.782 4.350 -0.005 0.000 0.252 102 T C 2.359 177.033 174.700 -0.044 0.000 1.099 102 T CA 1.591 63.661 62.100 -0.050 0.000 1.063 102 T CB 0.287 69.112 68.868 -0.071 0.000 0.948 102 T HN 2.223 nan 8.240 nan 0.000 0.506 103 G N 1.144 109.920 108.800 -0.040 0.000 2.143 103 G HA2 0.033 3.990 3.960 -0.005 0.000 0.248 103 G HA3 0.033 3.990 3.960 -0.005 0.000 0.248 103 G C 0.181 175.057 174.900 -0.040 0.000 0.991 103 G CA -0.018 45.062 45.100 -0.034 0.000 0.689 103 G HN 1.186 nan 8.290 nan 0.000 0.522 104 A N -0.686 122.102 122.820 -0.054 0.000 2.299 104 A HA 0.952 5.269 4.320 -0.005 0.000 0.332 104 A C 0.368 177.913 177.584 -0.064 0.000 1.131 104 A CA 0.452 52.452 52.037 -0.062 0.000 0.844 104 A CB 1.438 20.388 19.000 -0.084 0.000 1.251 104 A HN 1.110 nan 8.150 nan 0.000 0.486 105 S N -0.907 114.753 115.700 -0.066 0.000 2.600 105 S HA 0.679 5.146 4.470 -0.005 0.000 0.300 105 S C -0.790 173.741 174.600 -0.114 0.000 1.087 105 S CA -0.583 57.578 58.200 -0.065 0.000 0.965 105 S CB 1.738 64.916 63.200 -0.038 0.000 1.089 105 S HN 0.640 nan 8.310 nan 0.000 0.496 106 V N 1.732 121.554 119.914 -0.154 0.000 2.555 106 V HA 0.456 4.573 4.120 -0.005 0.000 0.302 106 V C -0.850 175.053 176.094 -0.319 0.000 1.038 106 V CA -0.695 61.405 62.300 -0.333 0.000 0.887 106 V CB 1.891 33.344 31.823 -0.616 0.000 0.991 106 V HN 0.884 nan 8.190 nan 0.000 0.434 107 D N 3.440 123.654 120.400 -0.311 0.000 2.427 107 D HA 0.352 4.989 4.640 -0.005 0.000 0.226 107 D C -0.670 175.473 176.300 -0.262 0.000 1.076 107 D CA -0.441 53.455 54.000 -0.173 0.000 0.849 107 D CB 0.633 41.384 40.800 -0.081 0.000 1.052 107 D HN 0.244 nan 8.370 nan 0.000 0.515 108 F N 2.654 122.617 119.950 0.022 0.000 2.502 108 F HA 0.150 4.674 4.527 -0.005 0.000 0.371 108 F C 1.211 177.033 175.800 0.036 0.000 1.083 108 F CA 0.035 58.057 58.000 0.036 0.000 1.174 108 F CB 0.678 39.701 39.000 0.039 0.000 1.096 108 F HN 0.284 nan 8.300 nan 0.000 0.545 109 Q N 2.855 122.740 119.800 0.142 0.000 2.928 109 Q HA 0.519 4.856 4.340 -0.005 0.000 0.353 109 Q C 0.531 176.596 176.000 0.108 0.000 0.870 109 Q CA -0.273 55.593 55.803 0.106 0.000 0.963 109 Q CB 1.123 29.894 28.738 0.055 0.000 1.419 109 Q HN 0.888 nan 8.270 nan 0.000 0.396 110 G N 2.928 111.810 108.800 0.136 0.000 2.652 110 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.278 110 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.278 110 G C 0.364 175.338 174.900 0.123 0.000 1.263 110 G CA 0.238 45.405 45.100 0.113 0.000 0.966 110 G HN 0.474 nan 8.290 nan 0.000 0.544 111 N N 2.838 121.599 118.700 0.101 0.000 2.383 111 N HA 0.492 5.229 4.740 -0.005 0.000 0.192 111 N C 0.517 176.090 175.510 0.104 0.000 1.141 111 N CA 1.160 54.271 53.050 0.102 0.000 0.851 111 N CB 0.433 38.970 38.487 0.084 0.000 0.976 111 N HN 1.054 nan 8.380 nan 0.000 0.465 112 A N 0.741 123.621 122.820 0.100 0.000 2.401 112 A HA 0.759 5.076 4.320 -0.005 0.000 0.310 112 A C -0.410 177.216 177.584 0.070 0.000 1.075 112 A CA -0.825 51.262 52.037 0.082 0.000 0.746 112 A CB 1.317 20.349 19.000 0.054 0.000 1.277 112 A HN 0.209 nan 8.150 nan 0.000 0.425 113 I N -0.261 120.333 120.570 0.039 0.000 2.465 113 I HA 0.749 4.916 4.170 -0.005 0.000 0.291 113 I C -0.398 175.674 176.117 -0.075 0.000 1.014 113 I CA -0.336 60.915 61.300 -0.082 0.000 1.093 113 I CB 2.105 39.992 38.000 -0.189 0.000 1.267 113 I HN 0.577 nan 8.210 nan 0.000 0.431 114 T N 5.744 120.233 114.554 -0.109 0.000 2.794 114 T HA 0.629 4.976 4.350 -0.005 0.000 0.280 114 T C -0.505 174.138 174.700 -0.094 0.000 0.987 114 T CA -0.373 61.688 62.100 -0.065 0.000 0.993 114 T CB 1.030 69.873 68.868 -0.042 0.000 0.939 114 T HN 0.486 nan 8.240 nan 0.000 0.449 115 I N 4.422 124.965 120.570 -0.044 0.000 2.499 115 I HA 0.549 4.716 4.170 -0.005 0.000 0.296 115 I C 0.501 176.601 176.117 -0.029 0.000 0.992 115 I CA 0.441 61.702 61.300 -0.065 0.000 1.297 115 I CB 1.823 39.786 38.000 -0.060 0.000 1.410 115 I HN 0.961 nan 8.210 nan 0.000 0.507 116 S N 3.849 119.521 115.700 -0.048 0.000 2.579 116 S HA 0.778 5.245 4.470 -0.005 0.000 0.272 116 S C -1.211 173.369 174.600 -0.034 0.000 1.141 116 S CA -0.843 57.340 58.200 -0.029 0.000 0.843 116 S CB 1.790 64.972 63.200 -0.030 0.000 1.122 116 S HN 0.199 nan 8.310 nan 0.000 0.468 117 V N 1.569 121.469 119.914 -0.024 0.000 2.327 117 V HA 0.691 4.808 4.120 -0.005 0.000 0.272 117 V C 0.601 176.684 176.094 -0.019 0.000 1.019 117 V CA -0.478 61.807 62.300 -0.024 0.000 0.814 117 V CB 0.490 32.300 31.823 -0.022 0.000 1.040 117 V HN 1.234 nan 8.190 nan 0.000 0.440 118 A N 4.346 127.155 122.820 -0.019 0.000 2.498 118 A HA 0.511 4.828 4.320 -0.005 0.000 0.239 118 A C 0.380 177.956 177.584 -0.013 0.000 1.068 118 A CA 0.043 52.071 52.037 -0.015 0.000 0.766 118 A CB 0.256 19.247 19.000 -0.014 0.000 1.003 118 A HN 0.702 nan 8.150 nan 0.000 0.497 119 E N 0.762 120.956 120.200 -0.011 0.000 2.232 119 E HA 0.511 4.858 4.350 -0.005 0.000 0.264 119 E C 1.036 177.632 176.600 -0.007 0.000 0.973 119 E CA -0.089 56.305 56.400 -0.009 0.000 0.849 119 E CB 1.347 31.042 29.700 -0.008 0.000 1.198 119 E HN 0.607 nan 8.360 nan 0.000 0.407 120 A N 0.987 123.803 122.820 -0.006 0.000 2.019 120 A HA -0.077 4.240 4.320 -0.005 0.000 0.219 120 A C 1.766 179.348 177.584 -0.004 0.000 1.164 120 A CA 1.999 54.034 52.037 -0.004 0.000 0.644 120 A CB -0.471 18.526 19.000 -0.004 0.000 0.805 120 A HN 0.609 nan 8.150 nan 0.000 0.449 121 A N -0.604 122.213 122.820 -0.005 0.000 1.935 121 A HA 0.221 4.538 4.320 -0.005 0.000 0.211 121 A C 0.559 178.140 177.584 -0.005 0.000 1.388 121 A CA 0.865 52.899 52.037 -0.004 0.000 0.600 121 A CB -0.482 18.515 19.000 -0.004 0.000 1.011 121 A HN 0.441 nan 8.150 nan 0.000 0.481 122 D N -0.870 119.526 120.400 -0.007 0.000 3.908 122 D HA -0.108 4.529 4.640 -0.005 0.000 0.237 122 D C 0.566 176.862 176.300 -0.007 0.000 1.091 122 D CA 1.008 55.003 54.000 -0.008 0.000 1.147 122 D CB -1.056 39.739 40.800 -0.009 0.000 0.857 122 D HN 0.542 nan 8.370 nan 0.000 0.410 123 S N 0.210 115.906 115.700 -0.007 0.000 2.710 123 S HA 0.324 4.791 4.470 -0.005 0.000 0.224 123 S C 0.275 174.871 174.600 -0.005 0.000 0.948 123 S CA 0.902 59.099 58.200 -0.005 0.000 0.949 123 S CB -0.011 63.188 63.200 -0.003 0.000 0.778 123 S HN 1.350 nan 8.310 nan 0.000 0.498 124 S N -1.388 114.307 115.700 -0.009 0.000 2.900 124 S HA -0.003 4.464 4.470 -0.005 0.000 0.255 124 S C -1.124 173.466 174.600 -0.017 0.000 0.587 124 S CA -0.395 57.798 58.200 -0.012 0.000 1.157 124 S CB -0.777 62.416 63.200 -0.011 0.000 1.328 124 S HN 1.148 nan 8.310 nan 0.000 0.574 125 V N 1.903 121.803 119.914 -0.023 0.000 2.612 125 V HA 0.682 4.799 4.120 -0.005 0.000 0.301 125 V C -0.534 175.540 176.094 -0.033 0.000 1.046 125 V CA -0.176 62.108 62.300 -0.027 0.000 0.946 125 V CB 1.708 33.514 31.823 -0.028 0.000 1.003 125 V HN 0.998 nan 8.190 nan 0.000 0.459 126 D N 4.879 125.260 120.400 -0.032 0.000 2.485 126 D HA 0.260 4.897 4.640 -0.005 0.000 0.221 126 D C 0.891 177.169 176.300 -0.037 0.000 1.112 126 D CA 0.006 53.986 54.000 -0.033 0.000 0.911 126 D CB 1.008 41.791 40.800 -0.029 0.000 1.019 126 D HN 0.544 nan 8.370 nan 0.000 0.516 127 L N 1.844 123.042 121.223 -0.043 0.000 2.156 127 L HA 0.077 4.414 4.340 -0.005 0.000 0.208 127 L C 1.894 178.742 176.870 -0.038 0.000 1.095 127 L CA 0.853 55.667 54.840 -0.045 0.000 0.770 127 L CB 0.200 42.226 42.059 -0.055 0.000 0.914 127 L HN 0.397 nan 8.230 nan 0.000 0.439 128 G N -0.209 108.574 108.800 -0.029 0.000 3.949 128 G HA2 0.442 4.399 3.960 -0.005 0.000 0.295 128 G HA3 0.442 4.399 3.960 -0.005 0.000 0.295 128 G C 0.365 175.247 174.900 -0.030 0.000 1.286 128 G CA -0.001 45.088 45.100 -0.018 0.000 1.171 128 G HN 0.251 nan 8.290 nan 0.000 0.586 129 A N 0.450 123.244 122.820 -0.042 0.000 2.498 129 A HA 0.468 4.785 4.320 -0.005 0.000 0.239 129 A C 1.027 178.564 177.584 -0.078 0.000 1.068 129 A CA 0.100 52.102 52.037 -0.058 0.000 0.766 129 A CB 0.064 19.030 19.000 -0.057 0.000 1.003 129 A HN 0.271 nan 8.150 nan 0.000 0.497 130 T N 3.409 117.899 114.554 -0.106 0.000 2.800 130 T HA 0.184 4.531 4.350 -0.005 0.000 0.283 130 T C 0.069 174.683 174.700 -0.143 0.000 0.999 130 T CA 1.222 63.239 62.100 -0.138 0.000 1.176 130 T CB -0.597 68.163 68.868 -0.180 0.000 0.973 130 T HN 0.500 nan 8.240 nan 0.000 0.519 131 M N 4.473 123.979 119.600 -0.156 0.000 2.259 131 M HA 0.407 4.884 4.480 -0.005 0.000 0.304 131 M C -0.885 175.249 176.300 -0.277 0.000 1.019 131 M CA -0.982 54.197 55.300 -0.201 0.000 0.922 131 M CB 1.839 34.350 32.600 -0.148 0.000 1.600 131 M HN 0.289 nan 8.290 nan 0.000 0.433 132 I N 2.270 122.560 120.570 -0.466 0.000 2.396 132 I HA 0.393 4.560 4.170 -0.005 0.000 0.292 132 I C 0.474 176.247 176.117 -0.574 0.000 0.999 132 I CA -0.069 60.924 61.300 -0.511 0.000 1.310 132 I CB 1.588 39.251 38.000 -0.562 0.000 1.404 132 I HN 0.601 nan 8.210 nan 0.000 0.496 133 T N 3.887 118.280 114.554 -0.268 0.000 2.932 133 T HA 0.281 4.628 4.350 -0.005 0.000 0.289 133 T C 0.918 175.619 174.700 0.002 0.000 1.039 133 T CA -0.410 61.620 62.100 -0.116 0.000 1.024 133 T CB 1.578 70.409 68.868 -0.062 0.000 1.090 133 T HN 0.706 nan 8.240 nan 0.000 0.496 134 S N 1.298 117.046 115.700 0.081 0.000 2.517 134 S HA 0.131 4.598 4.470 -0.005 0.000 0.214 134 S C 0.559 175.221 174.600 0.102 0.000 0.991 134 S CA -0.201 58.073 58.200 0.124 0.000 0.906 134 S CB 0.002 63.307 63.200 0.175 0.000 0.789 134 S HN 0.548 nan 8.310 nan 0.000 0.513 135 N N 1.513 120.265 118.700 0.085 0.000 2.479 135 N HA 0.238 4.975 4.740 -0.005 0.000 0.261 135 N C 0.451 176.008 175.510 0.078 0.000 0.979 135 N CA -0.308 52.794 53.050 0.086 0.000 0.930 135 N CB 1.430 39.967 38.487 0.083 0.000 1.172 135 N HN 0.074 nan 8.380 nan 0.000 0.499 136 Q N 2.709 122.570 119.800 0.102 0.000 2.297 136 Q HA -0.052 4.285 4.340 -0.005 0.000 0.208 136 Q C 1.192 177.243 176.000 0.084 0.000 0.981 136 Q CA 1.018 56.894 55.803 0.121 0.000 0.876 136 Q CB 0.271 29.140 28.738 0.218 0.000 0.921 136 Q HN 0.684 nan 8.270 nan 0.000 0.446 137 L N -1.044 120.223 121.223 0.074 0.000 2.567 137 L HA 0.151 4.488 4.340 -0.005 0.000 0.225 137 L C 0.991 177.874 176.870 0.022 0.000 1.119 137 L CA 0.380 55.246 54.840 0.043 0.000 0.871 137 L CB 0.183 42.276 42.059 0.057 0.000 1.036 137 L HN 0.270 nan 8.230 nan 0.000 0.459 138 G N -0.646 108.172 108.800 0.030 0.000 2.466 138 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.316 138 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.316 138 G C -0.415 174.507 174.900 0.037 0.000 1.270 138 G CA -0.596 44.516 45.100 0.021 0.000 0.982 138 G HN -0.096 nan 8.290 nan 0.000 0.506 139 T N 1.102 115.676 114.554 0.033 0.000 2.834 139 T HA 0.479 4.826 4.350 -0.005 0.000 0.298 139 T C 1.144 175.874 174.700 0.050 0.000 0.966 139 T CA 0.105 62.233 62.100 0.046 0.000 1.141 139 T CB 0.564 69.458 68.868 0.042 0.000 0.905 139 T HN 0.576 nan 8.240 nan 0.000 0.535 140 I N 3.412 124.018 120.570 0.060 0.000 2.648 140 I HA 0.010 4.177 4.170 -0.005 0.000 0.284 140 I C 2.046 178.199 176.117 0.061 0.000 1.153 140 I CA -0.033 61.304 61.300 0.062 0.000 1.426 140 I CB 0.918 38.958 38.000 0.067 0.000 1.381 140 I HN 0.838 nan 8.210 nan 0.000 0.571 141 T N 1.002 115.592 114.554 0.059 0.000 3.051 141 T HA -0.013 4.334 4.350 -0.005 0.000 0.255 141 T C 0.750 175.490 174.700 0.067 0.000 1.085 141 T CA -0.288 61.850 62.100 0.064 0.000 1.109 141 T CB -0.117 68.788 68.868 0.062 0.000 0.921 141 T HN 0.685 nan 8.240 nan 0.000 0.488 142 E N 1.928 122.165 120.200 0.062 0.000 2.465 142 E HA -0.037 4.310 4.350 -0.005 0.000 0.260 142 E C -0.349 176.282 176.600 0.050 0.000 0.980 142 E CA 0.387 56.821 56.400 0.055 0.000 0.927 142 E CB -0.085 29.649 29.700 0.055 0.000 0.934 142 E HN 0.288 nan 8.360 nan 0.000 0.459 143 D N 2.010 122.435 120.400 0.042 0.000 2.946 143 D HA -0.236 4.401 4.640 -0.005 0.000 0.202 143 D C 0.972 177.301 176.300 0.049 0.000 1.068 143 D CA 1.422 55.445 54.000 0.038 0.000 1.011 143 D CB -1.641 39.180 40.800 0.035 0.000 1.105 143 D HN 0.553 nan 8.370 nan 0.000 0.425 144 S N -0.381 115.356 115.700 0.062 0.000 2.481 144 S HA 0.162 4.629 4.470 -0.005 0.000 0.231 144 S C 1.974 176.609 174.600 0.058 0.000 0.996 144 S CA 1.529 59.768 58.200 0.065 0.000 0.942 144 S CB 0.091 63.335 63.200 0.074 0.000 0.768 144 S HN 0.981 nan 8.310 nan 0.000 0.520 145 G N 0.522 109.358 108.800 0.060 0.000 2.200 145 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.267 145 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.267 145 G C 0.147 175.073 174.900 0.042 0.000 0.993 145 G CA 0.733 45.861 45.100 0.048 0.000 0.701 145 G HN 0.967 nan 8.290 nan 0.000 0.524 146 S N -1.933 113.823 115.700 0.092 0.000 2.689 146 S HA 0.773 5.240 4.470 -0.005 0.000 0.306 146 S C 0.284 175.068 174.600 0.308 0.000 1.104 146 S CA -0.689 57.563 58.200 0.087 0.000 0.973 146 S CB 1.006 64.250 63.200 0.074 0.000 1.121 146 S HN 0.283 nan 8.310 nan 0.000 0.523 147 Y N 0.679 121.013 120.300 0.058 0.000 2.641 147 Y HA 0.381 4.928 4.550 -0.004 0.000 0.248 147 Y C 0.891 176.812 175.900 0.035 0.000 1.170 147 Y CA -0.455 57.680 58.100 0.058 0.000 1.201 147 Y CB 0.109 38.616 38.460 0.078 0.000 1.232 147 Y HN 0.513 nan 8.280 nan 0.000 0.537 148 T N 2.615 117.278 114.554 0.183 0.000 2.887 148 T HA 0.546 4.893 4.350 -0.005 0.000 0.288 148 T C -2.539 172.207 174.700 0.077 0.000 1.021 148 T CA -2.005 60.158 62.100 0.106 0.000 1.000 148 T CB 1.989 70.905 68.868 0.079 0.000 1.034 148 T HN -0.151 nan 8.240 nan 0.000 0.467 149 P HA 0.495 nan 4.420 nan 0.000 0.317 149 P C 0.305 177.622 177.300 0.029 0.000 1.307 149 P CA -0.242 62.878 63.100 0.033 0.000 0.749 149 P CB 0.809 32.514 31.700 0.008 0.000 1.377 150 G N -0.992 107.821 108.800 0.022 0.000 2.463 150 G HA2 0.372 4.329 3.960 -0.005 0.000 0.211 150 G HA3 0.372 4.329 3.960 -0.005 0.000 0.211 150 G C -0.192 174.713 174.900 0.008 0.000 1.881 150 G CA 0.380 45.493 45.100 0.022 0.000 0.722 150 G HN 0.741 nan 8.290 nan 0.000 0.709 151 T N -1.726 112.831 114.554 0.005 0.000 2.907 151 T HA 0.760 5.107 4.350 -0.005 0.000 0.290 151 T C -1.233 173.459 174.700 -0.014 0.000 1.066 151 T CA -0.650 61.445 62.100 -0.008 0.000 1.012 151 T CB 2.642 71.507 68.868 -0.006 0.000 1.184 151 T HN 0.181 nan 8.240 nan 0.000 0.522 152 I N -0.020 120.533 120.570 -0.029 0.000 2.842 152 I HA 0.639 4.806 4.170 -0.005 0.000 0.297 152 I C -0.124 175.958 176.117 -0.058 0.000 1.380 152 I CA -1.203 60.070 61.300 -0.045 0.000 1.018 152 I CB 2.014 39.980 38.000 -0.056 0.000 1.311 152 I HN 1.022 nan 8.210 nan 0.000 0.439 153 A N 2.728 125.502 122.820 -0.076 0.000 2.603 153 A HA 0.265 4.582 4.320 -0.005 0.000 0.277 153 A C 1.186 178.683 177.584 -0.146 0.000 1.158 153 A CA 0.313 52.290 52.037 -0.100 0.000 0.962 153 A CB -0.275 18.671 19.000 -0.091 0.000 1.189 153 A HN 0.695 nan 8.150 nan 0.000 0.552 154 T N 0.277 114.745 114.554 -0.142 0.000 2.759 154 T HA -0.108 4.239 4.350 -0.005 0.000 0.269 154 T C 2.157 176.735 174.700 -0.204 0.000 1.042 154 T CA 1.813 63.811 62.100 -0.171 0.000 1.140 154 T CB -0.184 68.590 68.868 -0.157 0.000 0.864 154 T HN 0.577 nan 8.240 nan 0.000 0.455 155 A N 1.540 124.244 122.820 -0.192 0.000 1.874 155 A HA 0.032 4.349 4.320 -0.005 0.000 0.214 155 A C 2.365 179.762 177.584 -0.312 0.000 1.189 155 A CA 1.747 53.652 52.037 -0.220 0.000 0.615 155 A CB -0.463 18.426 19.000 -0.185 0.000 0.830 155 A HN 0.592 nan 8.150 nan 0.000 0.443 156 T N -6.941 107.448 114.554 -0.274 0.000 3.192 156 T HA 0.405 4.752 4.350 -0.005 0.000 0.295 156 T C 0.612 175.148 174.700 -0.273 0.000 0.947 156 T CA 0.611 62.511 62.100 -0.333 0.000 0.916 156 T CB 0.546 69.289 68.868 -0.208 0.000 1.169 156 T HN 0.344 nan 8.240 nan 0.000 0.540 157 R N -0.366 119.972 120.500 -0.270 0.000 3.862 157 R HA -0.115 4.222 4.340 -0.005 0.000 0.470 157 R C -0.531 175.674 176.300 -0.159 0.000 0.879 157 R CA 1.089 57.023 56.100 -0.277 0.000 1.508 157 R CB -2.390 27.671 30.300 -0.397 0.000 2.170 157 R HN 0.636 nan 8.270 nan 0.000 0.496 158 L N 1.148 122.316 121.223 -0.092 0.000 2.331 158 L HA 0.269 4.606 4.340 -0.005 0.000 0.278 158 L C 0.472 177.321 176.870 -0.036 0.000 1.106 158 L CA -0.698 54.116 54.840 -0.044 0.000 0.824 158 L CB 1.202 43.259 42.059 -0.004 0.000 1.142 158 L HN -0.175 nan 8.230 nan 0.000 0.443 159 V N 6.010 125.902 119.914 -0.036 0.000 2.403 159 V HA 0.106 4.223 4.120 -0.005 0.000 0.265 159 V C 0.393 176.471 176.094 -0.026 0.000 1.034 159 V CA 0.407 62.688 62.300 -0.031 0.000 1.036 159 V CB -0.269 31.538 31.823 -0.025 0.000 1.032 159 V HN 0.480 nan 8.190 nan 0.000 0.478 160 L N 4.144 125.357 121.223 -0.016 0.000 2.309 160 L HA 0.672 5.009 4.340 -0.005 0.000 0.261 160 L C 0.520 177.380 176.870 -0.016 0.000 1.021 160 L CA -0.734 54.105 54.840 -0.001 0.000 0.823 160 L CB 2.644 44.729 42.059 0.043 0.000 1.366 160 L HN 0.612 nan 8.230 nan 0.000 0.423 161 T N -3.218 111.327 114.554 -0.014 0.000 2.874 161 T HA 0.310 4.657 4.350 -0.005 0.000 0.281 161 T C -2.120 172.555 174.700 -0.041 0.000 0.994 161 T CA -1.758 60.327 62.100 -0.025 0.000 1.015 161 T CB 1.415 70.268 68.868 -0.024 0.000 1.028 161 T HN 0.294 nan 8.240 nan 0.000 0.523 162 P HA -0.132 nan 4.420 nan 0.000 0.216 162 P C 1.651 178.901 177.300 -0.083 0.000 1.153 162 P CA 1.019 64.079 63.100 -0.068 0.000 0.858 162 P CB 0.020 31.695 31.700 -0.043 0.000 0.789 163 R N 0.492 120.957 120.500 -0.058 0.000 2.096 163 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 163 R C 1.873 178.145 176.300 -0.046 0.000 1.127 163 R CA 1.587 57.654 56.100 -0.055 0.000 0.968 163 R CB -0.374 29.894 30.300 -0.053 0.000 0.861 163 R HN 0.226 nan 8.270 nan 0.000 0.440 164 E N -0.475 119.712 120.200 -0.022 0.000 2.347 164 E HA -0.032 4.315 4.350 -0.005 0.000 0.196 164 E C -0.186 176.440 176.600 0.045 0.000 1.008 164 E CA 0.617 57.041 56.400 0.040 0.000 0.852 164 E CB 0.312 30.046 29.700 0.056 0.000 0.783 164 E HN 0.174 nan 8.360 nan 0.000 0.505 165 T N 3.332 117.832 114.554 -0.091 0.000 2.728 165 T HA 0.130 4.477 4.350 -0.005 0.000 0.296 165 T C -2.204 172.265 174.700 -0.384 0.000 0.940 165 T CA -1.404 60.573 62.100 -0.205 0.000 1.013 165 T CB 1.335 70.094 68.868 -0.182 0.000 0.912 165 T HN -0.009 nan 8.240 nan 0.000 0.484 166 P HA 0.204 nan 4.420 nan 0.000 0.226 166 P C -0.431 176.673 177.300 -0.326 0.000 1.758 166 P CA -0.067 62.780 63.100 -0.420 0.000 0.896 166 P CB 0.146 31.699 31.700 -0.245 0.000 1.784 167 Q N -0.958 118.593 119.800 -0.415 0.000 2.522 167 Q HA 0.330 4.667 4.340 -0.005 0.000 0.285 167 Q C -0.812 175.076 176.000 -0.187 0.000 0.982 167 Q CA -0.653 55.035 55.803 -0.192 0.000 0.805 167 Q CB 1.878 30.523 28.738 -0.154 0.000 1.457 167 Q HN -0.142 nan 8.270 nan 0.000 0.394 168 S N 1.352 116.994 115.700 -0.096 0.000 2.455 168 S HA 0.404 4.871 4.470 -0.005 0.000 0.278 168 S C -0.775 173.753 174.600 -0.119 0.000 1.216 168 S CA -0.124 58.029 58.200 -0.078 0.000 1.055 168 S CB -0.064 63.089 63.200 -0.078 0.000 0.939 168 S HN 0.352 nan 8.310 nan 0.000 0.494 169 I N 4.341 124.844 120.570 -0.112 0.000 2.468 169 I HA 0.415 4.582 4.170 -0.005 0.000 0.285 169 I C -0.604 175.462 176.117 -0.085 0.000 1.039 169 I CA 0.156 61.387 61.300 -0.115 0.000 1.074 169 I CB 1.724 39.648 38.000 -0.128 0.000 1.228 169 I HN 0.423 nan 8.210 nan 0.000 0.436 170 T N 6.260 120.760 114.554 -0.090 0.000 2.829 170 T HA 0.707 5.054 4.350 -0.005 0.000 0.280 170 T C -0.951 173.700 174.700 -0.082 0.000 0.999 170 T CA -0.476 61.582 62.100 -0.070 0.000 0.983 170 T CB 1.727 70.550 68.868 -0.074 0.000 0.968 170 T HN 0.319 nan 8.240 nan 0.000 0.446 171 V N 3.264 123.142 119.914 -0.060 0.000 2.656 171 V HA 0.460 4.577 4.120 -0.005 0.000 0.307 171 V C -0.454 175.603 176.094 -0.061 0.000 1.051 171 V CA -0.774 61.486 62.300 -0.065 0.000 0.893 171 V CB 2.281 34.079 31.823 -0.042 0.000 0.999 171 V HN 0.716 nan 8.190 nan 0.000 0.426 172 V N 4.284 124.146 119.914 -0.087 0.000 2.318 172 V HA 0.321 4.438 4.120 -0.005 0.000 0.271 172 V C 0.695 176.745 176.094 -0.073 0.000 1.030 172 V CA -0.397 61.844 62.300 -0.099 0.000 0.844 172 V CB 1.255 32.997 31.823 -0.135 0.000 1.015 172 V HN 1.058 nan 8.190 nan 0.000 0.460 173 T N 2.047 116.573 114.554 -0.047 0.000 2.828 173 T HA 0.262 4.609 4.350 -0.005 0.000 0.290 173 T C 1.196 175.897 174.700 0.001 0.000 1.019 173 T CA -0.429 61.676 62.100 0.008 0.000 1.031 173 T CB 1.234 70.152 68.868 0.084 0.000 1.001 173 T HN 0.476 nan 8.240 nan 0.000 0.531 174 R N 0.814 121.335 120.500 0.035 0.000 2.119 174 R HA -0.192 4.145 4.340 -0.005 0.000 0.246 174 R C 2.357 178.682 176.300 0.042 0.000 1.146 174 R CA 2.238 58.362 56.100 0.040 0.000 0.962 174 R CB -1.026 29.307 30.300 0.055 0.000 0.863 174 R HN 0.806 nan 8.270 nan 0.000 0.442 175 Q N -0.102 119.749 119.800 0.086 0.000 2.245 175 Q HA -0.013 4.324 4.340 -0.005 0.000 0.201 175 Q C 1.659 177.729 176.000 0.116 0.000 0.955 175 Q CA 1.432 57.313 55.803 0.130 0.000 0.870 175 Q CB -0.355 28.521 28.738 0.231 0.000 0.945 175 Q HN 0.393 nan 8.270 nan 0.000 0.461 176 N N -0.223 118.441 118.700 -0.060 0.000 2.104 176 N HA -0.159 4.578 4.740 -0.005 0.000 0.190 176 N C 1.540 177.024 175.510 -0.043 0.000 1.024 176 N CA 1.549 54.384 53.050 -0.357 0.000 0.853 176 N CB -0.086 38.090 38.487 -0.517 0.000 1.008 176 N HN 0.365 nan 8.380 nan 0.000 0.424 177 M N 0.241 119.808 119.600 -0.055 0.000 2.175 177 M HA -0.131 4.346 4.480 -0.005 0.000 0.264 177 M C 1.184 177.478 176.300 -0.011 0.000 1.063 177 M CA 1.354 56.628 55.300 -0.042 0.000 1.119 177 M CB -0.051 32.526 32.600 -0.038 0.000 1.377 177 M HN -0.014 nan 8.290 nan 0.000 0.415 178 D N 0.372 120.771 120.400 -0.002 0.000 2.097 178 D HA -0.156 4.481 4.640 -0.005 0.000 0.197 178 D C 1.580 177.851 176.300 -0.048 0.000 0.984 178 D CA 1.219 55.207 54.000 -0.021 0.000 0.826 178 D CB -0.342 40.445 40.800 -0.022 0.000 0.973 178 D HN 0.268 nan 8.370 nan 0.000 0.460 179 D N -0.797 119.577 120.400 -0.044 0.000 2.144 179 D HA -0.073 4.564 4.640 -0.005 0.000 0.200 179 D C 1.348 177.358 176.300 -0.485 0.000 0.978 179 D CA 0.691 54.552 54.000 -0.233 0.000 0.833 179 D CB -0.131 40.556 40.800 -0.188 0.000 0.961 179 D HN 0.275 nan 8.370 nan 0.000 0.470 180 F N -0.639 119.263 119.950 -0.081 0.000 2.695 180 F HA 0.300 4.824 4.527 -0.005 0.000 0.303 180 F C 1.662 177.378 175.800 -0.140 0.000 1.091 180 F CA 0.143 58.084 58.000 -0.099 0.000 1.300 180 F CB 0.461 39.378 39.000 -0.138 0.000 1.071 180 F HN -0.055 nan 8.300 nan 0.000 0.578 181 G N 1.551 110.342 108.800 -0.015 0.000 2.198 181 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.257 181 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.257 181 G C 0.109 174.974 174.900 -0.058 0.000 1.042 181 G CA -0.298 44.780 45.100 -0.037 0.000 0.791 181 G HN 0.305 nan 8.290 nan 0.000 0.502 182 L N 0.012 121.174 121.223 -0.102 0.000 2.617 182 L HA 0.193 4.530 4.340 -0.005 0.000 0.282 182 L C 1.259 178.088 176.870 -0.068 0.000 1.174 182 L CA 0.107 54.856 54.840 -0.151 0.000 1.016 182 L CB -0.212 41.703 42.059 -0.240 0.000 1.337 182 L HN 0.267 nan 8.230 nan 0.000 0.460 183 N N 1.656 120.335 118.700 -0.035 0.000 2.280 183 N HA -0.005 4.732 4.740 -0.005 0.000 0.192 183 N C -0.085 175.434 175.510 0.016 0.000 1.109 183 N CA -0.182 52.869 53.050 0.002 0.000 0.855 183 N CB 0.278 38.775 38.487 0.016 0.000 0.974 183 N HN 0.650 nan 8.380 nan 0.000 0.482 184 N N -0.601 118.098 118.700 -0.002 0.000 2.972 184 N HA 0.121 4.858 4.740 -0.005 0.000 0.262 184 N C 0.063 175.564 175.510 -0.016 0.000 1.478 184 N CA -0.793 52.266 53.050 0.015 0.000 0.841 184 N CB 0.583 39.088 38.487 0.029 0.000 1.512 184 N HN -0.178 nan 8.380 nan 0.000 0.548 185 I N -0.001 120.571 120.570 0.004 0.000 2.830 185 I HA -0.036 4.131 4.170 -0.005 0.000 0.263 185 I C 0.755 176.829 176.117 -0.070 0.000 1.230 185 I CA 1.183 62.460 61.300 -0.039 0.000 1.480 185 I CB -0.304 37.709 38.000 0.021 0.000 1.095 185 I HN 0.454 nan 8.210 nan 0.000 0.455 186 D N 0.958 121.378 120.400 0.033 0.000 2.084 186 D HA -0.174 4.463 4.640 -0.005 0.000 0.194 186 D C 1.731 178.009 176.300 -0.037 0.000 0.990 186 D CA 1.468 55.502 54.000 0.057 0.000 0.826 186 D CB -0.242 40.627 40.800 0.116 0.000 0.971 186 D HN 0.358 nan 8.370 nan 0.000 0.453 187 D N 0.098 120.467 120.400 -0.050 0.000 2.117 187 D HA -0.104 4.533 4.640 -0.005 0.000 0.197 187 D C 2.317 178.489 176.300 -0.213 0.000 0.987 187 D CA 0.477 54.404 54.000 -0.121 0.000 0.829 187 D CB -0.337 40.376 40.800 -0.145 0.000 0.961 187 D HN 0.088 nan 8.370 nan 0.000 0.460 188 V N 1.391 121.185 119.914 -0.200 0.000 2.295 188 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 188 V C 2.543 178.507 176.094 -0.217 0.000 1.049 188 V CA 1.245 63.413 62.300 -0.219 0.000 1.024 188 V CB -0.380 31.328 31.823 -0.192 0.000 0.648 188 V HN 0.180 nan 8.190 nan 0.000 0.447 189 M N -0.367 119.057 119.600 -0.293 0.000 2.080 189 M HA -0.177 4.300 4.480 -0.005 0.000 0.260 189 M C 2.326 178.523 176.300 -0.171 0.000 1.068 189 M CA 1.752 56.832 55.300 -0.367 0.000 1.109 189 M CB -1.325 30.798 32.600 -0.795 0.000 1.342 189 M HN 0.288 nan 8.290 nan 0.000 0.405 190 R N -0.842 119.614 120.500 -0.073 0.000 2.117 190 R HA -0.184 4.153 4.340 -0.005 0.000 0.243 190 R C 1.489 177.883 176.300 0.157 0.000 1.143 190 R CA 1.270 57.414 56.100 0.074 0.000 0.968 190 R CB -0.452 29.940 30.300 0.153 0.000 0.863 190 R HN 0.482 nan 8.270 nan 0.000 0.444 191 H N -0.935 118.051 119.070 -0.141 0.000 2.526 191 H HA 0.147 4.700 4.556 -0.005 0.000 0.274 191 H C -0.270 174.978 175.328 -0.134 0.000 0.999 191 H CA 0.107 56.039 56.048 -0.193 0.000 1.157 191 H CB 0.356 29.802 29.762 -0.528 0.000 1.407 191 H HN -0.054 nan 8.280 nan 0.000 0.568 192 T N 4.119 118.657 114.554 -0.025 0.000 2.728 192 T HA 0.176 4.523 4.350 -0.005 0.000 0.296 192 T C -2.507 172.160 174.700 -0.055 0.000 0.940 192 T CA -1.664 60.394 62.100 -0.071 0.000 1.013 192 T CB 1.373 70.158 68.868 -0.138 0.000 0.912 192 T HN 0.056 nan 8.240 nan 0.000 0.484 193 P HA 0.149 nan 4.420 nan 0.000 0.261 193 P C 1.008 178.271 177.300 -0.062 0.000 1.183 193 P CA 0.728 63.809 63.100 -0.033 0.000 0.761 193 P CB 0.212 31.908 31.700 -0.006 0.000 0.785 194 G N 2.496 111.248 108.800 -0.079 0.000 2.159 194 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.227 194 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.227 194 G C -0.119 174.721 174.900 -0.100 0.000 0.986 194 G CA -0.508 44.535 45.100 -0.096 0.000 0.651 194 G HN 0.475 nan 8.290 nan 0.000 0.523 195 I N 1.292 121.808 120.570 -0.090 0.000 2.569 195 I HA 0.527 4.694 4.170 -0.005 0.000 0.296 195 I C -0.126 175.968 176.117 -0.039 0.000 1.028 195 I CA -0.334 60.925 61.300 -0.068 0.000 1.082 195 I CB 1.959 39.893 38.000 -0.110 0.000 1.264 195 I HN 0.018 nan 8.210 nan 0.000 0.429 196 T N 4.806 119.382 114.554 0.036 0.000 2.809 196 T HA 0.505 4.852 4.350 -0.005 0.000 0.284 196 T C -0.228 174.552 174.700 0.134 0.000 0.992 196 T CA -0.503 61.640 62.100 0.072 0.000 0.957 196 T CB 2.010 70.940 68.868 0.103 0.000 0.942 196 T HN 0.207 nan 8.240 nan 0.000 0.439 197 V N 4.092 124.077 119.914 0.119 0.000 2.350 197 V HA 0.601 4.718 4.120 -0.005 0.000 0.276 197 V C 0.347 176.528 176.094 0.145 0.000 1.028 197 V CA -0.620 61.776 62.300 0.160 0.000 0.860 197 V CB 0.980 32.907 31.823 0.173 0.000 0.990 197 V HN 1.080 nan 8.190 nan 0.000 0.453 198 S N 3.891 119.619 115.700 0.047 0.000 2.600 198 S HA 0.913 5.380 4.470 -0.005 0.000 0.300 198 S C -0.299 174.208 174.600 -0.154 0.000 1.087 198 S CA -0.602 57.651 58.200 0.089 0.000 0.965 198 S CB 2.151 65.516 63.200 0.274 0.000 1.089 198 S HN 1.089 nan 8.310 nan 0.000 0.496 199 A N 1.094 123.850 122.820 -0.107 0.000 2.290 199 A HA 0.673 4.990 4.320 -0.005 0.000 0.310 199 A C -0.360 177.015 177.584 -0.347 0.000 1.202 199 A CA -0.631 51.302 52.037 -0.173 0.000 0.837 199 A CB -0.055 18.920 19.000 -0.041 0.000 1.139 199 A HN 0.859 nan 8.150 nan 0.000 0.509 200 Y N 1.240 121.347 120.300 -0.322 0.000 2.266 200 Y HA 0.160 4.707 4.550 -0.005 0.000 0.294 200 Y C 0.704 176.486 175.900 -0.197 0.000 1.127 200 Y CA 1.181 58.931 58.100 -0.583 0.000 1.140 200 Y CB 0.178 38.261 38.460 -0.628 0.000 1.071 200 Y HN 0.847 nan 8.280 nan 0.000 0.525 201 D N -4.255 116.210 120.400 0.107 0.000 2.768 201 D HA 0.123 4.760 4.640 -0.005 0.000 0.327 201 D C 0.593 176.910 176.300 0.029 0.000 1.302 201 D CA 0.043 54.122 54.000 0.132 0.000 0.897 201 D CB 0.292 41.250 40.800 0.264 0.000 1.420 201 D HN -0.055 nan 8.370 nan 0.000 0.494 202 T N -3.389 111.157 114.554 -0.014 0.000 2.996 202 T HA -0.083 4.264 4.350 -0.005 0.000 0.271 202 T C 0.207 174.825 174.700 -0.136 0.000 1.126 202 T CA 1.226 63.209 62.100 -0.195 0.000 1.103 202 T CB -0.363 68.271 68.868 -0.390 0.000 0.870 202 T HN 0.484 nan 8.240 nan 0.000 0.528 203 D N 0.223 120.586 120.400 -0.062 0.000 2.563 203 D HA 0.201 4.838 4.640 -0.005 0.000 0.237 203 D C -0.006 176.037 176.300 -0.429 0.000 1.282 203 D CA -0.260 53.624 54.000 -0.194 0.000 0.816 203 D CB 0.785 41.487 40.800 -0.164 0.000 1.066 203 D HN 0.154 nan 8.370 nan 0.000 0.501 204 R N 1.096 121.449 120.500 -0.244 0.000 2.542 204 R HA 0.285 4.622 4.340 -0.005 0.000 0.284 204 R C -1.160 175.073 176.300 -0.113 0.000 1.167 204 R CA -0.283 55.677 56.100 -0.234 0.000 1.000 204 R CB 1.291 31.471 30.300 -0.200 0.000 1.229 204 R HN 0.039 nan 8.270 nan 0.000 0.416 205 N N 0.852 119.433 118.700 -0.199 0.000 2.478 205 N HA 0.360 5.097 4.740 -0.005 0.000 0.275 205 N C -0.721 174.463 175.510 -0.543 0.000 1.221 205 N CA -0.704 52.172 53.050 -0.290 0.000 0.979 205 N CB 0.986 39.416 38.487 -0.095 0.000 1.202 205 N HN 0.367 nan 8.380 nan 0.000 0.564 206 N N -0.386 117.934 118.700 -0.634 0.000 2.238 206 N HA 0.345 5.082 4.740 -0.005 0.000 0.302 206 N C -2.052 173.181 175.510 -0.461 0.000 1.072 206 N CA -0.473 52.136 53.050 -0.734 0.000 0.792 206 N CB 0.805 38.680 38.487 -1.021 0.000 1.425 206 N HN 0.338 nan 8.380 nan 0.000 0.478 207 Y N 2.107 122.216 120.300 -0.318 0.000 2.331 207 Y HA 0.408 4.955 4.550 -0.005 0.000 0.334 207 Y C -0.972 174.794 175.900 -0.223 0.000 0.960 207 Y CA -0.880 57.081 58.100 -0.232 0.000 1.130 207 Y CB 0.516 38.881 38.460 -0.158 0.000 1.164 207 Y HN 0.390 nan 8.280 nan 0.000 0.458 208 Y N 1.221 121.553 120.300 0.053 0.000 2.420 208 Y HA 0.787 5.335 4.550 -0.004 0.000 0.334 208 Y C 0.078 175.951 175.900 -0.045 0.000 1.094 208 Y CA -1.240 56.856 58.100 -0.007 0.000 1.126 208 Y CB 1.809 40.237 38.460 -0.053 0.000 1.217 208 Y HN 0.653 nan 8.280 nan 0.000 0.462 209 A N 2.308 125.213 122.820 0.141 0.000 2.374 209 A HA 0.708 5.025 4.320 -0.005 0.000 0.305 209 A C -0.022 177.583 177.584 0.035 0.000 1.053 209 A CA -1.117 50.931 52.037 0.019 0.000 0.726 209 A CB 0.785 19.752 19.000 -0.055 0.000 1.229 209 A HN 0.947 nan 8.150 nan 0.000 0.431 210 R N 1.103 121.578 120.500 -0.043 0.000 3.641 210 R HA -0.254 4.083 4.340 -0.005 0.000 0.286 210 R C 1.105 177.417 176.300 0.020 0.000 1.153 210 R CA 1.347 57.451 56.100 0.006 0.000 0.775 210 R CB -1.912 28.343 30.300 -0.076 0.000 1.215 210 R HN 2.488 nan 8.270 nan 0.000 0.474 211 G N -1.747 106.939 108.800 -0.191 0.000 2.213 211 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.226 211 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.226 211 G C -0.009 174.462 174.900 -0.715 0.000 0.992 211 G CA 0.072 44.847 45.100 -0.541 0.000 0.632 211 G HN 0.215 nan 8.290 nan 0.000 0.511 212 F N 1.602 121.585 119.950 0.054 0.000 2.522 212 F HA 0.740 5.264 4.527 -0.005 0.000 0.324 212 F C 0.790 176.716 175.800 0.209 0.000 1.077 212 F CA -0.849 57.219 58.000 0.114 0.000 0.944 212 F CB 2.140 41.153 39.000 0.021 0.000 1.175 212 F HN -0.051 nan 8.300 nan 0.000 0.468 213 S N 2.604 118.511 115.700 0.345 0.000 2.488 213 S HA 0.323 4.790 4.470 -0.005 0.000 0.278 213 S C -0.016 174.638 174.600 0.090 0.000 1.259 213 S CA -0.414 57.866 58.200 0.134 0.000 1.061 213 S CB -0.244 63.010 63.200 0.089 0.000 0.910 213 S HN 0.317 nan 8.310 nan 0.000 0.491 214 I N 4.126 124.705 120.570 0.015 0.000 2.556 214 I HA 0.099 4.266 4.170 -0.005 0.000 0.284 214 I C 0.890 176.963 176.117 -0.073 0.000 1.114 214 I CA 0.317 61.573 61.300 -0.073 0.000 1.418 214 I CB 0.388 38.299 38.000 -0.148 0.000 1.394 214 I HN 0.606 nan 8.210 nan 0.000 0.552 215 N N 3.544 122.201 118.700 -0.072 0.000 2.307 215 N HA 0.160 4.897 4.740 -0.005 0.000 0.248 215 N C -1.123 174.412 175.510 0.043 0.000 1.322 215 N CA -0.243 52.836 53.050 0.049 0.000 0.861 215 N CB 0.343 38.862 38.487 0.053 0.000 1.303 215 N HN 0.455 nan 8.380 nan 0.000 0.498 216 N N 0.616 119.227 118.700 -0.150 0.000 2.424 216 N HA 0.350 5.087 4.740 -0.005 0.000 0.271 216 N C -1.319 174.029 175.510 -0.271 0.000 0.985 216 N CA 0.004 52.975 53.050 -0.132 0.000 0.921 216 N CB 0.897 39.265 38.487 -0.199 0.000 1.149 216 N HN -0.018 nan 8.380 nan 0.000 0.492 217 F N 0.371 120.242 119.950 -0.131 0.000 2.563 217 F HA 0.451 4.976 4.527 -0.003 0.000 0.316 217 F C 0.361 175.984 175.800 -0.296 0.000 1.076 217 F CA -0.668 57.195 58.000 -0.229 0.000 0.921 217 F CB 1.986 40.888 39.000 -0.164 0.000 1.209 217 F HN 0.128 nan 8.300 nan 0.000 0.462 218 Q N 0.921 120.522 119.800 -0.331 0.000 2.451 218 Q HA 0.545 4.882 4.340 -0.005 0.000 0.281 218 Q C -1.965 173.591 176.000 -0.740 0.000 1.099 218 Q CA -1.103 54.498 55.803 -0.336 0.000 0.806 218 Q CB 3.182 31.797 28.738 -0.206 0.000 1.419 218 Q HN 0.538 nan 8.270 nan 0.000 0.427 219 Y N 0.584 120.871 120.300 -0.021 0.000 2.332 219 Y HA 0.212 4.760 4.550 -0.004 0.000 0.326 219 Y C -0.542 175.326 175.900 -0.054 0.000 0.978 219 Y CA -0.926 57.160 58.100 -0.023 0.000 1.205 219 Y CB 1.307 39.768 38.460 0.003 0.000 1.131 219 Y HN 0.619 nan 8.280 nan 0.000 0.462 220 D N 2.726 123.145 120.400 0.033 0.000 2.772 220 D HA -0.174 4.463 4.640 -0.005 0.000 0.233 220 D C 1.229 177.520 176.300 -0.014 0.000 1.143 220 D CA 1.822 55.823 54.000 0.003 0.000 0.700 220 D CB -0.986 39.796 40.800 -0.030 0.000 1.076 220 D HN 1.152 nan 8.370 nan 0.000 0.430 221 G N -0.537 108.229 108.800 -0.057 0.000 2.198 221 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.260 221 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.260 221 G C 0.193 175.064 174.900 -0.048 0.000 1.025 221 G CA 0.296 45.346 45.100 -0.083 0.000 0.769 221 G HN 0.479 nan 8.290 nan 0.000 0.507 222 I N 1.755 122.325 120.570 0.000 0.000 2.328 222 I HA 0.327 4.494 4.170 -0.005 0.000 0.287 222 I C -1.858 174.290 176.117 0.052 0.000 1.012 222 I CA -3.368 57.957 61.300 0.042 0.000 1.195 222 I CB 1.072 39.121 38.000 0.082 0.000 1.350 222 I HN -0.100 nan 8.210 nan 0.000 0.464 223 P HA 0.114 nan 4.420 nan 0.000 0.271 223 P C -0.052 177.294 177.300 0.076 0.000 1.218 223 P CA -0.028 63.081 63.100 0.015 0.000 0.780 223 P CB 0.819 32.500 31.700 -0.032 0.000 0.901 224 S N 1.259 117.031 115.700 0.120 0.000 2.738 224 S HA 0.471 4.938 4.470 -0.005 0.000 0.284 224 S C -0.085 174.545 174.600 0.050 0.000 1.146 224 S CA -0.509 57.766 58.200 0.126 0.000 0.997 224 S CB 0.081 63.413 63.200 0.220 0.000 1.081 224 S HN 0.367 nan 8.310 nan 0.000 0.553 225 T N 1.183 115.745 114.554 0.013 0.000 2.771 225 T HA 0.651 4.998 4.350 -0.005 0.000 0.291 225 T C 0.580 175.237 174.700 -0.072 0.000 0.954 225 T CA -0.217 61.834 62.100 -0.083 0.000 1.045 225 T CB 1.235 69.989 68.868 -0.191 0.000 0.917 225 T HN 0.907 nan 8.240 nan 0.000 0.484 226 A N 3.198 125.975 122.820 -0.072 0.000 2.585 226 A HA 0.285 4.602 4.320 -0.005 0.000 0.266 226 A C 1.961 179.528 177.584 -0.029 0.000 1.178 226 A CA -0.295 51.734 52.037 -0.014 0.000 0.966 226 A CB -0.094 18.965 19.000 0.099 0.000 1.170 226 A HN 0.830 nan 8.150 nan 0.000 0.558 227 R N 0.591 121.019 120.500 -0.120 0.000 2.311 227 R HA -0.313 4.024 4.340 -0.005 0.000 0.255 227 R C 0.421 176.763 176.300 0.068 0.000 1.101 227 R CA 2.479 58.549 56.100 -0.050 0.000 0.948 227 R CB -0.394 29.812 30.300 -0.157 0.000 0.943 227 R HN 0.887 nan 8.270 nan 0.000 0.448 228 N N -4.302 114.460 118.700 0.103 0.000 3.277 228 N HA 0.078 4.815 4.740 -0.005 0.000 0.278 228 N C 0.445 175.906 175.510 -0.082 0.000 1.544 228 N CA -0.090 52.994 53.050 0.057 0.000 0.869 228 N CB 0.838 39.405 38.487 0.133 0.000 1.584 228 N HN -0.175 nan 8.380 nan 0.000 0.564 229 V N -3.010 116.811 119.914 -0.155 0.000 2.867 229 V HA 0.096 4.213 4.120 -0.005 0.000 0.260 229 V C 1.758 177.591 176.094 -0.434 0.000 1.099 229 V CA 1.880 64.044 62.300 -0.228 0.000 1.122 229 V CB -1.549 30.174 31.823 -0.167 0.000 0.708 229 V HN 0.782 nan 8.190 nan 0.000 0.490 230 G N -0.210 108.131 108.800 -0.764 0.000 2.511 230 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.216 230 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.216 230 G C 1.321 175.639 174.900 -0.970 0.000 1.218 230 G CA 1.300 45.541 45.100 -1.432 0.000 0.788 230 G HN 0.598 nan 8.290 nan 0.000 0.560 231 Y N 0.286 120.135 120.300 -0.751 0.000 2.497 231 Y HA 0.118 4.667 4.550 -0.003 0.000 0.292 231 Y C 2.877 178.628 175.900 -0.248 0.000 1.137 231 Y CA 1.099 58.972 58.100 -0.378 0.000 1.285 231 Y CB 0.233 38.554 38.460 -0.232 0.000 0.991 231 Y HN 0.238 nan 8.280 nan 0.000 0.556 232 S N -0.525 115.102 115.700 -0.121 0.000 2.539 232 S HA 0.397 4.864 4.470 -0.005 0.000 0.221 232 S C 0.748 175.229 174.600 -0.198 0.000 0.987 232 S CA -0.231 57.883 58.200 -0.143 0.000 0.929 232 S CB -0.398 62.725 63.200 -0.128 0.000 0.832 232 S HN 0.274 nan 8.310 nan 0.000 0.492 233 A N 0.665 123.387 122.820 -0.163 0.000 2.580 233 A HA 0.408 4.725 4.320 -0.005 0.000 0.244 233 A C 1.519 178.974 177.584 -0.215 0.000 1.045 233 A CA 0.801 52.751 52.037 -0.145 0.000 0.761 233 A CB -0.888 18.104 19.000 -0.014 0.000 0.962 233 A HN 1.232 nan 8.150 nan 0.000 0.512 234 G N 2.530 111.172 108.800 -0.263 0.000 2.162 234 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.260 234 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.260 234 G C 0.652 175.400 174.900 -0.253 0.000 0.976 234 G CA 0.695 45.648 45.100 -0.247 0.000 0.655 234 G HN 0.767 nan 8.290 nan 0.000 0.533 235 N N 0.115 118.603 118.700 -0.355 0.000 2.216 235 N HA -0.029 4.708 4.740 -0.005 0.000 0.183 235 N C 2.242 177.578 175.510 -0.290 0.000 1.017 235 N CA 1.783 54.516 53.050 -0.528 0.000 0.861 235 N CB -0.548 37.247 38.487 -1.153 0.000 0.986 235 N HN 0.510 nan 8.380 nan 0.000 0.428 236 T N -0.455 113.971 114.554 -0.213 0.000 3.025 236 T HA 0.032 4.379 4.350 -0.005 0.000 0.270 236 T C 1.173 175.885 174.700 0.022 0.000 1.126 236 T CA 0.706 62.773 62.100 -0.054 0.000 1.105 236 T CB -0.060 68.678 68.868 -0.216 0.000 0.884 236 T HN 0.136 nan 8.240 nan 0.000 0.522 237 L N 0.702 121.892 121.223 -0.054 0.000 2.966 237 L HA 0.353 4.690 4.340 -0.005 0.000 0.262 237 L C 0.479 177.348 176.870 -0.001 0.000 1.165 237 L CA -0.384 54.434 54.840 -0.036 0.000 0.978 237 L CB 0.543 42.544 42.059 -0.097 0.000 1.337 237 L HN 0.040 nan 8.230 nan 0.000 0.563 238 S N 1.102 116.818 115.700 0.027 0.000 2.544 238 S HA -0.050 4.417 4.470 -0.005 0.000 0.290 238 S C 0.150 174.818 174.600 0.113 0.000 1.276 238 S CA 0.020 58.269 58.200 0.082 0.000 1.075 238 S CB 0.434 63.725 63.200 0.152 0.000 0.849 238 S HN 0.185 nan 8.310 nan 0.000 0.494 239 D N 1.618 122.085 120.400 0.111 0.000 2.399 239 D HA 0.013 4.650 4.640 -0.005 0.000 0.241 239 D C 0.575 176.996 176.300 0.202 0.000 1.133 239 D CA -0.120 53.943 54.000 0.105 0.000 0.890 239 D CB 0.483 41.312 40.800 0.048 0.000 1.201 239 D HN 0.329 nan 8.370 nan 0.000 0.432 240 M N 2.536 122.227 119.600 0.152 0.000 2.495 240 M HA 0.047 4.524 4.480 -0.005 0.000 0.237 240 M C 1.637 178.028 176.300 0.152 0.000 1.131 240 M CA 0.087 55.520 55.300 0.221 0.000 1.032 240 M CB -0.623 32.041 32.600 0.107 0.000 1.513 240 M HN 0.454 nan 8.290 nan 0.000 0.488 241 A N 1.047 123.909 122.820 0.070 0.000 2.070 241 A HA -0.094 4.223 4.320 -0.005 0.000 0.220 241 A C 1.880 179.444 177.584 -0.033 0.000 1.159 241 A CA 1.152 53.211 52.037 0.036 0.000 0.656 241 A CB -0.737 18.284 19.000 0.034 0.000 0.800 241 A HN 0.643 nan 8.150 nan 0.000 0.453 242 I N -5.300 115.134 120.570 -0.226 0.000 3.956 242 I HA 0.331 4.498 4.170 -0.005 0.000 0.333 242 I C -0.463 175.299 176.117 -0.591 0.000 1.302 242 I CA -0.548 60.468 61.300 -0.473 0.000 1.122 242 I CB 0.115 37.599 38.000 -0.860 0.000 1.013 242 I HN 0.084 nan 8.210 nan 0.000 0.405 243 Y N 1.142 121.420 120.300 -0.037 0.000 2.409 243 Y HA 0.303 4.849 4.550 -0.006 0.000 0.339 243 Y C 0.967 176.871 175.900 0.006 0.000 1.033 243 Y CA -0.775 57.310 58.100 -0.025 0.000 1.094 243 Y CB 1.539 39.983 38.460 -0.026 0.000 1.210 243 Y HN -0.060 nan 8.280 nan 0.000 0.456 244 D N 1.393 121.901 120.400 0.180 0.000 2.178 244 D HA -0.046 4.591 4.640 -0.005 0.000 0.202 244 D C 0.166 176.523 176.300 0.095 0.000 0.974 244 D CA 1.038 55.109 54.000 0.119 0.000 0.841 244 D CB 0.427 41.286 40.800 0.098 0.000 0.953 244 D HN 0.644 nan 8.370 nan 0.000 0.478 245 R N -1.763 118.791 120.500 0.090 0.000 2.825 245 R HA 0.317 4.654 4.340 -0.005 0.000 0.274 245 R C -2.128 174.137 176.300 -0.058 0.000 1.026 245 R CA -0.963 55.145 56.100 0.012 0.000 0.867 245 R CB 0.700 31.007 30.300 0.011 0.000 1.268 245 R HN -0.094 nan 8.270 nan 0.000 0.491 246 V N 0.947 120.798 119.914 -0.106 0.000 2.555 246 V HA 0.671 4.788 4.120 -0.005 0.000 0.302 246 V C -0.912 175.090 176.094 -0.154 0.000 1.038 246 V CA -0.233 61.965 62.300 -0.171 0.000 0.887 246 V CB 1.722 33.407 31.823 -0.231 0.000 0.991 246 V HN 0.916 nan 8.190 nan 0.000 0.434 247 E N 5.190 125.287 120.200 -0.171 0.000 2.218 247 E HA 0.586 4.933 4.350 -0.005 0.000 0.263 247 E C -1.319 175.171 176.600 -0.184 0.000 0.879 247 E CA -0.858 55.451 56.400 -0.152 0.000 0.762 247 E CB 2.264 31.890 29.700 -0.123 0.000 1.166 247 E HN 0.911 nan 8.360 nan 0.000 0.415 248 V N 4.111 123.920 119.914 -0.175 0.000 2.350 248 V HA 0.392 4.509 4.120 -0.005 0.000 0.285 248 V C -1.204 174.782 176.094 -0.180 0.000 1.014 248 V CA -0.865 61.317 62.300 -0.198 0.000 0.831 248 V CB 1.069 32.764 31.823 -0.214 0.000 1.000 248 V HN 0.701 nan 8.190 nan 0.000 0.433 249 L N 7.819 128.927 121.223 -0.192 0.000 2.261 249 L HA 0.539 4.876 4.340 -0.005 0.000 0.289 249 L C 0.230 176.984 176.870 -0.192 0.000 1.059 249 L CA 0.250 54.981 54.840 -0.182 0.000 0.816 249 L CB 0.631 42.579 42.059 -0.185 0.000 1.191 249 L HN 0.685 nan 8.230 nan 0.000 0.431 250 K N 4.212 124.499 120.400 -0.189 0.000 2.130 250 K HA 0.848 5.165 4.320 -0.005 0.000 0.268 250 K C 0.200 176.662 176.600 -0.230 0.000 0.983 250 K CA -0.200 55.958 56.287 -0.215 0.000 0.893 250 K CB 1.701 34.060 32.500 -0.236 0.000 1.066 250 K HN 0.832 nan 8.250 nan 0.000 0.450 251 G N 0.803 109.459 108.800 -0.240 0.000 2.204 251 G HA2 0.164 4.121 3.960 -0.005 0.000 0.153 251 G HA3 0.164 4.121 3.960 -0.005 0.000 0.153 251 G C -1.677 173.089 174.900 -0.223 0.000 1.295 251 G CA -0.298 44.663 45.100 -0.231 0.000 1.257 251 G HN 0.718 nan 8.290 nan 0.000 0.495 252 A N 0.369 123.053 122.820 -0.226 0.000 2.311 252 A HA 0.765 5.082 4.320 -0.005 0.000 0.306 252 A C 0.375 177.827 177.584 -0.220 0.000 1.189 252 A CA 0.782 52.670 52.037 -0.248 0.000 0.791 252 A CB 0.921 19.755 19.000 -0.278 0.000 1.172 252 A HN 2.048 nan 8.150 nan 0.000 0.481 253 T N -0.371 114.050 114.554 -0.220 0.000 3.313 253 T HA 0.336 4.683 4.350 -0.005 0.000 0.263 253 T C 1.202 175.771 174.700 -0.219 0.000 0.983 253 T CA 0.453 62.432 62.100 -0.203 0.000 0.963 253 T CB 0.383 69.125 68.868 -0.210 0.000 1.141 253 T HN 0.764 nan 8.240 nan 0.000 0.526 254 G N 1.580 110.249 108.800 -0.219 0.000 2.448 254 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.219 254 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.219 254 G C 1.232 175.998 174.900 -0.223 0.000 1.127 254 G CA 0.748 45.709 45.100 -0.232 0.000 0.766 254 G HN 0.538 nan 8.290 nan 0.000 0.552 255 L N 0.058 121.152 121.223 -0.215 0.000 2.013 255 L HA 0.002 4.339 4.340 -0.005 0.000 0.212 255 L C 2.280 178.921 176.870 -0.380 0.000 1.073 255 L CA 1.806 56.479 54.840 -0.279 0.000 0.753 255 L CB -0.152 41.683 42.059 -0.373 0.000 0.890 255 L HN 0.243 nan 8.230 nan 0.000 0.432 256 L N -2.693 118.300 121.223 -0.383 0.000 2.701 256 L HA 0.118 4.455 4.340 -0.005 0.000 0.238 256 L C 1.903 178.597 176.870 -0.293 0.000 1.106 256 L CA 0.377 54.958 54.840 -0.431 0.000 0.898 256 L CB -0.355 41.429 42.059 -0.457 0.000 1.188 256 L HN 0.056 nan 8.230 nan 0.000 0.508 257 T N 0.080 114.485 114.554 -0.249 0.000 2.904 257 T HA 0.112 4.459 4.350 -0.005 0.000 0.267 257 T C 1.349 175.937 174.700 -0.186 0.000 1.059 257 T CA 1.085 63.062 62.100 -0.205 0.000 1.137 257 T CB -0.115 68.624 68.868 -0.215 0.000 0.879 257 T HN 0.584 nan 8.240 nan 0.000 0.467 258 G N 1.380 110.056 108.800 -0.207 0.000 2.527 258 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.268 258 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.268 258 G C 0.151 174.837 174.900 -0.357 0.000 1.175 258 G CA -0.308 44.665 45.100 -0.212 0.000 0.962 258 G HN 0.943 nan 8.290 nan 0.000 0.560 259 A N 0.337 122.886 122.820 -0.452 0.000 2.450 259 A HA 0.777 5.094 4.320 -0.005 0.000 0.255 259 A C 0.973 178.300 177.584 -0.429 0.000 1.096 259 A CA 1.486 53.098 52.037 -0.708 0.000 0.778 259 A CB 0.286 18.738 19.000 -0.914 0.000 1.031 259 A HN 2.592 nan 8.150 nan 0.000 0.494 260 G N 0.390 108.941 108.800 -0.415 0.000 2.554 260 G HA2 0.562 4.519 3.960 -0.005 0.000 0.306 260 G HA3 0.562 4.519 3.960 -0.005 0.000 0.306 260 G C -0.331 174.418 174.900 -0.251 0.000 1.320 260 G CA 0.119 45.056 45.100 -0.271 0.000 0.800 260 G HN 1.338 nan 8.290 nan 0.000 0.481 261 S N -1.013 114.571 115.700 -0.193 0.000 2.655 261 S HA 0.691 5.158 4.470 -0.005 0.000 0.265 261 S C 0.521 174.957 174.600 -0.273 0.000 1.240 261 S CA -0.624 57.462 58.200 -0.189 0.000 0.986 261 S CB 0.915 64.053 63.200 -0.104 0.000 0.985 261 S HN 0.588 nan 8.310 nan 0.000 0.562 262 L N 0.447 121.425 121.223 -0.408 0.000 2.479 262 L HA 0.569 4.906 4.340 -0.005 0.000 0.249 262 L C 1.762 178.441 176.870 -0.319 0.000 1.178 262 L CA 0.450 54.953 54.840 -0.562 0.000 0.811 262 L CB -0.086 41.225 42.059 -1.247 0.000 1.187 262 L HN 1.087 nan 8.230 nan 0.000 0.480 263 G N 0.145 108.812 108.800 -0.222 0.000 2.956 263 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.210 263 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.210 263 G C -0.018 174.795 174.900 -0.146 0.000 1.316 263 G CA 0.127 45.194 45.100 -0.054 0.000 0.819 263 G HN 1.431 nan 8.290 nan 0.000 0.544 264 A N -1.818 120.895 122.820 -0.178 0.000 2.583 264 A HA 0.677 4.994 4.320 -0.005 0.000 0.300 264 A C -0.510 176.931 177.584 -0.238 0.000 0.966 264 A CA 0.808 52.723 52.037 -0.202 0.000 0.673 264 A CB 0.130 19.018 19.000 -0.186 0.000 1.297 264 A HN 1.402 nan 8.150 nan 0.000 0.418 265 T N 1.237 115.638 114.554 -0.254 0.000 2.918 265 T HA 0.715 5.062 4.350 -0.005 0.000 0.286 265 T C -0.269 174.231 174.700 -0.332 0.000 1.026 265 T CA -0.244 61.679 62.100 -0.294 0.000 1.031 265 T CB 1.098 69.814 68.868 -0.254 0.000 1.046 265 T HN 0.511 nan 8.240 nan 0.000 0.479 266 I N 3.102 123.420 120.570 -0.421 0.000 2.382 266 I HA 0.341 4.508 4.170 -0.005 0.000 0.285 266 I C -0.387 175.518 176.117 -0.353 0.000 1.007 266 I CA -0.734 60.326 61.300 -0.401 0.000 1.142 266 I CB 1.237 38.921 38.000 -0.527 0.000 1.289 266 I HN 0.462 nan 8.210 nan 0.000 0.453 267 N N 7.429 125.947 118.700 -0.303 0.000 2.417 267 N HA 0.542 5.279 4.740 -0.005 0.000 0.274 267 N C -1.545 173.783 175.510 -0.302 0.000 0.987 267 N CA -0.340 52.529 53.050 -0.301 0.000 0.912 267 N CB 1.169 39.518 38.487 -0.230 0.000 1.177 267 N HN 0.360 nan 8.380 nan 0.000 0.490 268 L N 3.987 124.981 121.223 -0.381 0.000 2.296 268 L HA 0.514 4.851 4.340 -0.005 0.000 0.286 268 L C -0.363 176.444 176.870 -0.105 0.000 1.023 268 L CA -0.585 54.025 54.840 -0.383 0.000 0.812 268 L CB 1.294 42.908 42.059 -0.742 0.000 1.223 268 L HN 0.458 nan 8.230 nan 0.000 0.421 269 I N 3.298 123.884 120.570 0.026 0.000 2.336 269 I HA 0.391 4.558 4.170 -0.005 0.000 0.292 269 I C 0.548 176.838 176.117 0.288 0.000 0.991 269 I CA -0.471 60.901 61.300 0.119 0.000 1.227 269 I CB 1.247 39.285 38.000 0.064 0.000 1.366 269 I HN 0.581 nan 8.210 nan 0.000 0.466 270 R N 4.105 124.734 120.500 0.215 0.000 2.582 270 R HA 0.251 4.588 4.340 -0.005 0.000 0.271 270 R C 0.044 176.408 176.300 0.106 0.000 1.078 270 R CA -0.656 55.495 56.100 0.086 0.000 1.127 270 R CB 1.038 31.333 30.300 -0.008 0.000 1.038 270 R HN 0.462 nan 8.270 nan 0.000 0.500 271 K N 2.356 122.798 120.400 0.070 0.000 2.401 271 K HA 0.041 4.358 4.320 -0.005 0.000 0.278 271 K C -0.079 176.664 176.600 0.238 0.000 1.018 271 K CA 0.403 56.784 56.287 0.157 0.000 0.981 271 K CB 0.711 33.306 32.500 0.157 0.000 0.933 271 K HN 0.259 nan 8.250 nan 0.000 0.477 272 K N 2.813 123.305 120.400 0.152 0.000 2.123 272 K HA 0.354 4.671 4.320 -0.005 0.000 0.248 272 K C -2.321 174.305 176.600 0.044 0.000 0.969 272 K CA -2.087 54.271 56.287 0.118 0.000 0.882 272 K CB 1.098 33.655 32.500 0.094 0.000 1.080 272 K HN 0.322 nan 8.250 nan 0.000 0.441 273 P HA 0.143 nan 4.420 nan 0.000 0.277 273 P C -1.025 176.219 177.300 -0.093 0.000 1.271 273 P CA -0.437 62.615 63.100 -0.080 0.000 0.795 273 P CB 0.694 32.312 31.700 -0.136 0.000 1.101 274 T N -4.529 109.942 114.554 -0.137 0.000 2.900 274 T HA 0.378 4.725 4.350 -0.005 0.000 0.303 274 T C 0.484 175.070 174.700 -0.190 0.000 1.142 274 T CA -0.374 61.663 62.100 -0.105 0.000 1.007 274 T CB 0.819 69.653 68.868 -0.057 0.000 1.156 274 T HN 0.254 nan 8.240 nan 0.000 0.490 275 H N 0.350 119.374 119.070 -0.077 0.000 2.462 275 H HA 0.142 4.695 4.556 -0.005 0.000 0.292 275 H C 0.794 176.082 175.328 -0.065 0.000 1.049 275 H CA 1.257 57.249 56.048 -0.092 0.000 1.334 275 H CB 0.245 29.914 29.762 -0.154 0.000 1.404 275 H HN 0.771 nan 8.280 nan 0.000 0.544 276 E N 0.481 120.712 120.200 0.053 0.000 2.242 276 E HA 0.188 4.535 4.350 -0.005 0.000 0.275 276 E C -0.699 175.941 176.600 0.067 0.000 1.002 276 E CA -0.953 55.484 56.400 0.062 0.000 0.841 276 E CB 1.084 30.812 29.700 0.047 0.000 1.109 276 E HN 0.141 nan 8.360 nan 0.000 0.394 277 F N 2.552 122.497 119.950 -0.008 0.000 2.506 277 F HA 0.255 4.779 4.527 -0.005 0.000 0.351 277 F C -0.124 175.693 175.800 0.028 0.000 1.136 277 F CA 0.346 58.345 58.000 -0.002 0.000 1.298 277 F CB 0.493 39.492 39.000 -0.002 0.000 1.145 277 F HN 0.675 nan 8.300 nan 0.000 0.593 278 K N 3.749 123.307 120.400 -1.404 0.000 2.675 278 K HA 0.709 5.026 4.320 -0.005 0.000 0.280 278 K C -1.408 174.744 176.600 -0.747 0.000 0.993 278 K CA -0.818 54.844 56.287 -1.042 0.000 0.863 278 K CB 1.124 33.413 32.500 -0.352 0.000 1.438 278 K HN 1.070 nan 8.250 nan 0.000 0.389 279 G N 0.866 109.426 108.800 -0.400 0.000 2.495 279 G HA2 0.606 4.563 3.960 -0.005 0.000 0.294 279 G HA3 0.606 4.563 3.960 -0.005 0.000 0.294 279 G C -1.863 172.509 174.900 -0.880 0.000 1.397 279 G CA -0.601 44.282 45.100 -0.361 0.000 0.790 279 G HN 1.048 nan 8.290 nan 0.000 0.486 280 H N -2.580 115.984 119.070 -0.843 0.000 2.990 280 H HA 0.801 5.354 4.556 -0.005 0.000 0.343 280 H C -1.769 173.210 175.328 -0.582 0.000 1.270 280 H CA -1.000 54.432 56.048 -1.026 0.000 1.118 280 H CB 1.537 31.002 29.762 -0.496 0.000 1.861 280 H HN 0.607 nan 8.280 nan 0.000 0.544 281 V N 0.428 120.175 119.914 -0.278 0.000 2.876 281 V HA 0.389 4.506 4.120 -0.005 0.000 0.312 281 V C -0.388 175.802 176.094 0.160 0.000 1.085 281 V CA -0.706 61.599 62.300 0.008 0.000 0.945 281 V CB 2.169 34.072 31.823 0.133 0.000 1.017 281 V HN 0.865 nan 8.190 nan 0.000 0.428 282 E N 2.242 122.553 120.200 0.184 0.000 2.340 282 E HA 0.796 5.143 4.350 -0.005 0.000 0.273 282 E C -1.919 174.783 176.600 0.169 0.000 0.891 282 E CA -0.558 55.950 56.400 0.179 0.000 0.757 282 E CB 2.336 32.139 29.700 0.172 0.000 1.231 282 E HN 0.571 nan 8.360 nan 0.000 0.439 283 L N 1.787 123.107 121.223 0.161 0.000 2.434 283 L HA 0.861 5.198 4.340 -0.005 0.000 0.260 283 L C -0.327 176.631 176.870 0.148 0.000 0.983 283 L CA -0.803 54.135 54.840 0.163 0.000 0.820 283 L CB 2.465 44.627 42.059 0.171 0.000 1.361 283 L HN 0.706 nan 8.230 nan 0.000 0.410 284 G N 1.077 109.969 108.800 0.154 0.000 2.703 284 G HA2 0.752 4.709 3.960 -0.005 0.000 0.294 284 G HA3 0.752 4.709 3.960 -0.005 0.000 0.294 284 G C -2.124 172.853 174.900 0.129 0.000 1.451 284 G CA -0.245 44.935 45.100 0.134 0.000 0.869 284 G HN 0.743 nan 8.290 nan 0.000 0.516 285 A N -0.093 122.788 122.820 0.101 0.000 2.429 285 A HA 0.947 5.264 4.320 -0.005 0.000 0.289 285 A C 0.001 177.581 177.584 -0.007 0.000 1.043 285 A CA 0.098 52.129 52.037 -0.011 0.000 0.722 285 A CB 1.572 20.594 19.000 0.036 0.000 1.243 285 A HN 1.992 nan 8.150 nan 0.000 0.415 286 G N 0.179 108.889 108.800 -0.150 0.000 2.680 286 G HA2 0.571 4.528 3.960 -0.005 0.000 0.290 286 G HA3 0.571 4.528 3.960 -0.005 0.000 0.290 286 G C -0.315 174.442 174.900 -0.239 0.000 1.355 286 G CA -0.485 44.539 45.100 -0.127 0.000 0.903 286 G HN 1.004 nan 8.290 nan 0.000 0.474 287 S N 1.005 116.481 115.700 -0.373 0.000 2.817 287 S HA 0.024 4.491 4.470 -0.005 0.000 0.333 287 S C -0.095 174.200 174.600 -0.510 0.000 1.227 287 S CA 1.013 58.746 58.200 -0.780 0.000 1.027 287 S CB -0.361 61.928 63.200 -1.519 0.000 0.732 287 S HN 0.782 nan 8.310 nan 0.000 0.499 288 W N 1.689 123.003 121.300 0.024 0.000 4.359 288 W HA -0.164 4.493 4.660 -0.005 0.000 0.384 288 W C -0.308 176.192 176.519 -0.032 0.000 1.485 288 W CA 0.139 57.512 57.345 0.046 0.000 0.802 288 W CB -3.070 26.471 29.460 0.135 0.000 2.645 288 W HN 0.982 nan 8.180 nan 0.000 1.286 289 D N -0.302 120.061 120.400 -0.061 0.000 2.735 289 D HA -0.223 4.414 4.640 -0.005 0.000 0.235 289 D C 0.120 176.279 176.300 -0.235 0.000 1.175 289 D CA 1.292 55.148 54.000 -0.240 0.000 0.683 289 D CB -1.113 39.617 40.800 -0.115 0.000 1.008 289 D HN 0.314 nan 8.370 nan 0.000 0.416 290 N N 0.872 119.366 118.700 -0.343 0.000 2.501 290 N HA 0.256 4.993 4.740 -0.005 0.000 0.245 290 N C -1.489 173.839 175.510 -0.303 0.000 0.974 290 N CA -0.203 52.763 53.050 -0.139 0.000 0.941 290 N CB 0.421 38.886 38.487 -0.036 0.000 1.122 290 N HN 0.086 nan 8.380 nan 0.000 0.507 291 Y N 1.689 122.012 120.300 0.038 0.000 2.409 291 Y HA 0.461 5.007 4.550 -0.006 0.000 0.343 291 Y C 0.481 176.392 175.900 0.018 0.000 0.973 291 Y CA -0.943 57.181 58.100 0.040 0.000 1.064 291 Y CB 1.782 40.271 38.460 0.050 0.000 1.207 291 Y HN 0.372 nan 8.280 nan 0.000 0.452 292 R N 1.677 122.291 120.500 0.190 0.000 2.673 292 R HA 0.837 5.174 4.340 -0.005 0.000 0.281 292 R C -1.509 174.883 176.300 0.153 0.000 0.991 292 R CA -0.588 55.581 56.100 0.116 0.000 0.896 292 R CB 1.728 32.069 30.300 0.070 0.000 1.201 292 R HN 0.767 nan 8.270 nan 0.000 0.457 293 S N 1.558 117.352 115.700 0.157 0.000 2.595 293 S HA 0.564 5.031 4.470 -0.005 0.000 0.281 293 S C -1.120 173.566 174.600 0.142 0.000 1.117 293 S CA -0.863 57.436 58.200 0.165 0.000 0.873 293 S CB 2.148 65.464 63.200 0.193 0.000 1.108 293 S HN 0.755 nan 8.310 nan 0.000 0.477 294 E N 0.410 120.689 120.200 0.131 0.000 2.352 294 E HA 0.563 4.910 4.350 -0.005 0.000 0.280 294 E C -2.344 174.298 176.600 0.070 0.000 0.930 294 E CA -0.843 55.618 56.400 0.102 0.000 0.765 294 E CB 1.911 31.676 29.700 0.108 0.000 1.219 294 E HN 0.610 nan 8.360 nan 0.000 0.434 295 L N 3.447 124.683 121.223 0.021 0.000 2.431 295 L HA 0.645 4.982 4.340 -0.005 0.000 0.266 295 L C -1.999 174.798 176.870 -0.122 0.000 0.978 295 L CA -0.335 54.481 54.840 -0.041 0.000 0.822 295 L CB 1.947 44.031 42.059 0.042 0.000 1.310 295 L HN 0.562 nan 8.230 nan 0.000 0.409 296 D N 3.817 124.031 120.400 -0.310 0.000 2.736 296 D HA 0.614 5.251 4.640 -0.005 0.000 0.243 296 D C -1.726 174.427 176.300 -0.244 0.000 1.304 296 D CA -0.056 53.755 54.000 -0.315 0.000 0.934 296 D CB 1.952 42.442 40.800 -0.516 0.000 1.382 296 D HN 0.414 nan 8.370 nan 0.000 0.571 297 V N 1.289 121.130 119.914 -0.123 0.000 2.760 297 V HA 0.839 4.956 4.120 -0.005 0.000 0.309 297 V C -0.232 175.783 176.094 -0.131 0.000 1.077 297 V CA -0.806 61.432 62.300 -0.102 0.000 0.910 297 V CB 1.609 33.428 31.823 -0.008 0.000 1.008 297 V HN 0.507 nan 8.190 nan 0.000 0.424 298 S N 1.530 117.107 115.700 -0.205 0.000 2.536 298 S HA 0.981 5.448 4.470 -0.005 0.000 0.271 298 S C -0.195 174.305 174.600 -0.167 0.000 1.134 298 S CA 0.445 58.542 58.200 -0.170 0.000 0.897 298 S CB 1.744 64.848 63.200 -0.160 0.000 1.094 298 S HN 2.130 nan 8.310 nan 0.000 0.473 299 G N 3.163 111.902 108.800 -0.102 0.000 2.356 299 G HA2 0.293 4.250 3.960 -0.005 0.000 0.288 299 G HA3 0.293 4.250 3.960 -0.005 0.000 0.288 299 G C -3.604 171.252 174.900 -0.073 0.000 1.302 299 G CA -0.658 44.411 45.100 -0.053 0.000 0.887 299 G HN 0.560 nan 8.290 nan 0.000 0.521 300 P HA 0.450 nan 4.420 nan 0.000 0.279 300 P C 0.321 177.590 177.300 -0.052 0.000 1.239 300 P CA -0.264 62.789 63.100 -0.077 0.000 0.789 300 P CB 1.474 33.151 31.700 -0.038 0.000 0.933 301 L N 0.992 122.163 121.223 -0.088 0.000 2.766 301 L HA 0.185 4.522 4.340 -0.005 0.000 0.242 301 L C 0.883 177.715 176.870 -0.063 0.000 1.136 301 L CA 0.367 55.158 54.840 -0.081 0.000 0.933 301 L CB 0.384 42.367 42.059 -0.126 0.000 1.241 301 L HN 0.493 nan 8.230 nan 0.000 0.522 302 T N -5.031 109.491 114.554 -0.053 0.000 2.903 302 T HA 0.220 4.567 4.350 -0.005 0.000 0.299 302 T C 0.820 175.508 174.700 -0.020 0.000 1.093 302 T CA -0.680 61.401 62.100 -0.031 0.000 1.002 302 T CB 1.842 70.698 68.868 -0.020 0.000 1.127 302 T HN 0.242 nan 8.240 nan 0.000 0.488 303 E N 1.636 121.828 120.200 -0.013 0.000 2.169 303 E HA -0.273 4.074 4.350 -0.005 0.000 0.202 303 E C 1.754 178.355 176.600 0.001 0.000 1.016 303 E CA 1.973 58.369 56.400 -0.007 0.000 0.817 303 E CB -0.585 29.112 29.700 -0.005 0.000 0.736 303 E HN 0.726 nan 8.360 nan 0.000 0.462 304 S N -0.583 115.121 115.700 0.006 0.000 2.478 304 S HA 0.272 4.739 4.470 -0.005 0.000 0.222 304 S C 1.732 176.346 174.600 0.025 0.000 1.008 304 S CA 0.122 58.331 58.200 0.015 0.000 0.928 304 S CB 0.496 63.708 63.200 0.021 0.000 0.781 304 S HN 0.619 nan 8.310 nan 0.000 0.518 305 G N 3.095 111.904 108.800 0.015 0.000 2.132 305 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.234 305 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.234 305 G C 0.621 175.532 174.900 0.019 0.000 0.989 305 G CA 0.262 45.375 45.100 0.022 0.000 0.676 305 G HN 0.667 nan 8.290 nan 0.000 0.522 306 N N -0.160 118.549 118.700 0.016 0.000 2.494 306 N HA 0.107 4.844 4.740 -0.005 0.000 0.182 306 N C 0.842 176.337 175.510 -0.026 0.000 1.076 306 N CA 1.110 54.177 53.050 0.029 0.000 0.908 306 N CB 0.358 38.876 38.487 0.052 0.000 0.967 306 N HN 1.278 nan 8.380 nan 0.000 0.449 307 V N -0.977 118.877 119.914 -0.100 0.000 2.656 307 V HA 0.676 4.793 4.120 -0.005 0.000 0.307 307 V C -1.103 174.832 176.094 -0.266 0.000 1.051 307 V CA -0.945 61.199 62.300 -0.261 0.000 0.893 307 V CB 2.110 33.710 31.823 -0.371 0.000 0.999 307 V HN 0.092 nan 8.190 nan 0.000 0.426 308 R N 3.164 123.462 120.500 -0.336 0.000 2.740 308 R HA 0.843 5.180 4.340 -0.005 0.000 0.273 308 R C -0.499 175.631 176.300 -0.283 0.000 0.998 308 R CA -0.236 55.691 56.100 -0.288 0.000 0.900 308 R CB 2.562 32.659 30.300 -0.338 0.000 1.223 308 R HN 1.140 nan 8.270 nan 0.000 0.466 309 G N 0.868 109.537 108.800 -0.218 0.000 2.696 309 G HA2 0.626 4.583 3.960 -0.005 0.000 0.295 309 G HA3 0.626 4.583 3.960 -0.005 0.000 0.295 309 G C -1.766 173.032 174.900 -0.170 0.000 1.398 309 G CA -0.550 44.427 45.100 -0.204 0.000 0.920 309 G HN 0.443 nan 8.290 nan 0.000 0.492 310 R N -0.037 120.345 120.500 -0.197 0.000 2.651 310 R HA 0.732 5.069 4.340 -0.005 0.000 0.278 310 R C -1.267 174.885 176.300 -0.247 0.000 1.010 310 R CA -0.563 55.429 56.100 -0.179 0.000 0.896 310 R CB 2.077 32.300 30.300 -0.127 0.000 1.211 310 R HN 1.000 nan 8.270 nan 0.000 0.456 311 A N 2.918 125.644 122.820 -0.156 0.000 2.422 311 A HA 0.692 5.009 4.320 -0.005 0.000 0.302 311 A C -1.542 176.028 177.584 -0.023 0.000 1.041 311 A CA -0.615 51.349 52.037 -0.122 0.000 0.708 311 A CB 2.011 20.962 19.000 -0.083 0.000 1.257 311 A HN 0.635 nan 8.150 nan 0.000 0.414 312 V N 0.530 120.485 119.914 0.068 0.000 2.932 312 V HA 0.943 5.060 4.120 -0.005 0.000 0.307 312 V C -0.756 175.431 176.094 0.155 0.000 1.147 312 V CA 0.173 62.536 62.300 0.105 0.000 0.951 312 V CB 1.713 33.611 31.823 0.125 0.000 1.031 312 V HN 2.263 nan 8.190 nan 0.000 0.426 313 A N 4.369 127.256 122.820 0.112 0.000 2.449 313 A HA 1.082 5.399 4.320 -0.005 0.000 0.302 313 A C -0.396 177.218 177.584 0.049 0.000 1.048 313 A CA -0.168 51.932 52.037 0.106 0.000 0.708 313 A CB 1.879 21.000 19.000 0.203 0.000 1.274 313 A HN 2.533 nan 8.150 nan 0.000 0.410 314 A N 0.815 123.632 122.820 -0.005 0.000 2.520 314 A HA 0.734 5.051 4.320 -0.005 0.000 0.298 314 A C -1.751 175.878 177.584 0.075 0.000 1.051 314 A CA -0.377 51.688 52.037 0.047 0.000 0.690 314 A CB 1.172 20.190 19.000 0.030 0.000 1.281 314 A HN 1.809 nan 8.150 nan 0.000 0.402 315 Y N 0.891 121.189 120.300 -0.004 0.000 2.457 315 Y HA 0.693 5.239 4.550 -0.007 0.000 0.343 315 Y C -0.655 175.278 175.900 0.055 0.000 0.994 315 Y CA -0.467 57.639 58.100 0.009 0.000 1.031 315 Y CB 2.058 40.535 38.460 0.029 0.000 1.246 315 Y HN 0.841 nan 8.280 nan 0.000 0.449 316 Q N 4.664 124.080 119.800 -0.640 0.000 2.268 316 Q HA 0.339 4.676 4.340 -0.005 0.000 0.266 316 Q C -2.439 173.264 176.000 -0.494 0.000 1.006 316 Q CA -0.732 54.827 55.803 -0.406 0.000 0.824 316 Q CB 1.709 30.364 28.738 -0.139 0.000 1.306 316 Q HN 0.706 nan 8.270 nan 0.000 0.424 317 D N 3.495 123.727 120.400 -0.280 0.000 2.549 317 D HA 0.371 5.008 4.640 -0.005 0.000 0.251 317 D C -1.628 174.729 176.300 0.095 0.000 1.153 317 D CA -0.304 53.634 54.000 -0.103 0.000 0.861 317 D CB 1.075 41.877 40.800 0.003 0.000 1.207 317 D HN 0.601 nan 8.370 nan 0.000 0.543 318 K N 2.219 122.693 120.400 0.123 0.000 2.422 318 K HA 0.486 4.803 4.320 -0.005 0.000 0.251 318 K C -0.296 176.495 176.600 0.317 0.000 0.933 318 K CA -0.784 55.626 56.287 0.204 0.000 0.798 318 K CB 2.208 34.811 32.500 0.172 0.000 1.238 318 K HN 0.328 nan 8.250 nan 0.000 0.428 319 H N 0.130 119.292 119.070 0.153 0.000 2.689 319 H HA 0.449 5.002 4.556 -0.004 0.000 0.240 319 H C -0.287 175.168 175.328 0.212 0.000 1.561 319 H CA -0.783 55.351 56.048 0.144 0.000 1.600 319 H CB 1.460 31.316 29.762 0.156 0.000 1.620 319 H HN 0.651 nan 8.280 nan 0.000 0.865 320 S N -0.909 114.964 115.700 0.289 0.000 2.615 320 S HA 0.037 4.504 4.470 -0.005 0.000 0.268 320 S C 0.003 174.245 174.600 -0.597 0.000 1.146 320 S CA -0.553 57.633 58.200 -0.024 0.000 0.818 320 S CB 0.109 63.246 63.200 -0.104 0.000 1.111 320 S HN 0.545 nan 8.310 nan 0.000 0.465 321 F N 1.476 120.587 119.950 -1.399 0.000 2.293 321 F HA 0.429 4.955 4.527 -0.002 0.000 0.300 321 F C 0.892 176.326 175.800 -0.610 0.000 1.086 321 F CA 0.143 57.250 58.000 -1.489 0.000 1.375 321 F CB -0.409 37.654 39.000 -1.562 0.000 1.045 321 F HN 0.340 nan 8.300 nan 0.000 0.516 322 M N 2.192 121.021 119.600 -1.286 0.000 2.228 322 M HA 0.017 4.494 4.480 -0.005 0.000 0.351 322 M C 0.283 176.294 176.300 -0.481 0.000 1.233 322 M CA 0.027 54.831 55.300 -0.826 0.000 1.129 322 M CB 0.257 32.336 32.600 -0.868 0.000 1.604 322 M HN 0.107 nan 8.290 nan 0.000 0.457 323 D N 3.708 123.882 120.400 -0.377 0.000 2.443 323 D HA -0.082 4.555 4.640 -0.005 0.000 0.239 323 D C 0.736 176.690 176.300 -0.577 0.000 1.136 323 D CA 0.564 54.380 54.000 -0.306 0.000 0.879 323 D CB 0.456 41.164 40.800 -0.152 0.000 1.195 323 D HN 0.919 nan 8.370 nan 0.000 0.443 324 H N 1.208 120.179 119.070 -0.164 0.000 2.822 324 H HA -0.304 4.249 4.556 -0.005 0.000 0.295 324 H C -1.328 173.918 175.328 -0.137 0.000 1.151 324 H CA 0.544 56.484 56.048 -0.181 0.000 1.151 324 H CB -2.756 26.867 29.762 -0.232 0.000 1.343 324 H HN 0.435 nan 8.280 nan 0.000 0.382 325 Y N 2.253 122.344 120.300 -0.347 0.000 2.335 325 Y HA 0.445 4.993 4.550 -0.003 0.000 0.339 325 Y C 0.230 175.996 175.900 -0.224 0.000 0.987 325 Y CA -0.296 57.648 58.100 -0.261 0.000 1.140 325 Y CB 1.007 39.292 38.460 -0.292 0.000 1.173 325 Y HN 0.527 nan 8.280 nan 0.000 0.486 326 E N 4.894 124.700 120.200 -0.657 0.000 2.359 326 E HA 0.651 4.998 4.350 -0.005 0.000 0.266 326 E C -1.513 174.707 176.600 -0.633 0.000 0.920 326 E CA -1.493 54.586 56.400 -0.534 0.000 0.788 326 E CB 2.302 31.781 29.700 -0.368 0.000 1.279 326 E HN 0.599 nan 8.360 nan 0.000 0.438 327 R N 0.937 121.267 120.500 -0.284 0.000 2.531 327 R HA 0.267 4.604 4.340 -0.005 0.000 0.293 327 R C -1.364 174.896 176.300 -0.066 0.000 1.124 327 R CA -0.602 55.389 56.100 -0.182 0.000 0.945 327 R CB 1.189 31.430 30.300 -0.098 0.000 1.195 327 R HN 0.502 nan 8.270 nan 0.000 0.433 328 K N 2.944 123.317 120.400 -0.045 0.000 2.262 328 K HA 0.178 4.495 4.320 -0.005 0.000 0.282 328 K C -0.227 176.344 176.600 -0.047 0.000 1.066 328 K CA -0.354 55.899 56.287 -0.056 0.000 0.901 328 K CB 1.592 34.139 32.500 0.079 0.000 1.089 328 K HN 0.605 nan 8.250 nan 0.000 0.476 329 T N -0.807 113.674 114.554 -0.123 0.000 2.895 329 T HA 0.473 4.820 4.350 -0.005 0.000 0.283 329 T C -0.143 174.545 174.700 -0.019 0.000 1.014 329 T CA -0.658 61.411 62.100 -0.052 0.000 1.037 329 T CB 1.340 70.182 68.868 -0.043 0.000 1.006 329 T HN 0.264 nan 8.240 nan 0.000 0.468 330 S N 1.396 117.137 115.700 0.069 0.000 2.538 330 S HA 0.743 5.210 4.470 -0.005 0.000 0.288 330 S C -0.865 173.693 174.600 -0.071 0.000 1.108 330 S CA -0.785 57.468 58.200 0.088 0.000 0.971 330 S CB 1.569 64.894 63.200 0.207 0.000 1.041 330 S HN 1.282 nan 8.310 nan 0.000 0.483 331 V N 2.925 122.679 119.914 -0.266 0.000 2.808 331 V HA 0.794 4.911 4.120 -0.005 0.000 0.308 331 V C -2.396 173.426 176.094 -0.455 0.000 1.099 331 V CA -0.521 61.646 62.300 -0.221 0.000 0.920 331 V CB 1.347 33.128 31.823 -0.069 0.000 1.014 331 V HN 0.847 nan 8.190 nan 0.000 0.425 332 Y N 5.228 125.701 120.300 0.288 0.000 2.536 332 Y HA 0.839 5.385 4.550 -0.007 0.000 0.347 332 Y C -0.846 175.220 175.900 0.277 0.000 1.000 332 Y CA -0.956 57.274 58.100 0.217 0.000 1.051 332 Y CB 2.141 40.682 38.460 0.136 0.000 1.259 332 Y HN 0.820 nan 8.280 nan 0.000 0.468 333 Y N 0.423 120.850 120.300 0.210 0.000 2.442 333 Y HA 0.725 5.271 4.550 -0.006 0.000 0.330 333 Y C -0.993 174.954 175.900 0.078 0.000 1.100 333 Y CA -1.575 56.596 58.100 0.119 0.000 1.034 333 Y CB 2.024 40.511 38.460 0.045 0.000 1.285 333 Y HN 0.725 nan 8.280 nan 0.000 0.440 334 G N 6.059 114.666 108.800 -0.321 0.000 2.707 334 G HA2 0.616 4.573 3.960 -0.005 0.000 0.299 334 G HA3 0.616 4.573 3.960 -0.005 0.000 0.299 334 G C -2.219 172.355 174.900 -0.543 0.000 1.442 334 G CA -0.705 44.141 45.100 -0.423 0.000 1.009 334 G HN 0.783 nan 8.290 nan 0.000 0.515 335 I N 1.899 122.144 120.570 -0.543 0.000 2.619 335 I HA 0.649 4.816 4.170 -0.005 0.000 0.292 335 I C -1.467 174.512 176.117 -0.230 0.000 1.100 335 I CA -1.205 59.901 61.300 -0.322 0.000 1.043 335 I CB 1.970 39.845 38.000 -0.207 0.000 1.239 335 I HN 0.330 nan 8.210 nan 0.000 0.420 336 L N 6.746 127.866 121.223 -0.173 0.000 2.362 336 L HA 0.559 4.896 4.340 -0.005 0.000 0.275 336 L C -0.778 175.960 176.870 -0.220 0.000 0.998 336 L CA -0.540 54.144 54.840 -0.260 0.000 0.820 336 L CB 2.041 43.915 42.059 -0.309 0.000 1.270 336 L HN 0.536 nan 8.230 nan 0.000 0.415 337 E N 2.336 122.352 120.200 -0.307 0.000 2.183 337 E HA 0.579 4.926 4.350 -0.005 0.000 0.271 337 E C -1.595 174.810 176.600 -0.326 0.000 0.919 337 E CA -0.527 55.778 56.400 -0.158 0.000 0.781 337 E CB 1.975 31.625 29.700 -0.083 0.000 1.140 337 E HN 0.227 nan 8.360 nan 0.000 0.402 338 F N 1.410 121.356 119.950 -0.006 0.000 2.507 338 F HA 0.281 4.804 4.527 -0.006 0.000 0.325 338 F C -0.245 175.565 175.800 0.016 0.000 1.116 338 F CA -1.099 56.900 58.000 -0.002 0.000 0.930 338 F CB 1.466 40.463 39.000 -0.005 0.000 1.146 338 F HN 0.210 nan 8.300 nan 0.000 0.447 339 D N 4.543 125.054 120.400 0.185 0.000 2.428 339 D HA 0.277 4.914 4.640 -0.005 0.000 0.221 339 D C 1.259 177.633 176.300 0.123 0.000 1.123 339 D CA -0.033 54.047 54.000 0.133 0.000 0.869 339 D CB 1.285 42.145 40.800 0.101 0.000 1.032 339 D HN 0.471 nan 8.370 nan 0.000 0.506 340 L N 2.103 123.390 121.223 0.107 0.000 2.127 340 L HA -0.158 4.179 4.340 -0.005 0.000 0.211 340 L C 0.530 177.437 176.870 0.062 0.000 1.089 340 L CA 1.078 55.960 54.840 0.071 0.000 0.757 340 L CB -0.583 41.505 42.059 0.048 0.000 0.899 340 L HN 0.425 nan 8.230 nan 0.000 0.434 341 N N -4.785 113.955 118.700 0.067 0.000 3.185 341 N HA 0.176 4.913 4.740 -0.005 0.000 0.238 341 N C -2.522 173.020 175.510 0.053 0.000 1.451 341 N CA -1.257 51.827 53.050 0.056 0.000 0.888 341 N CB 0.318 38.836 38.487 0.051 0.000 1.413 341 N HN -0.410 nan 8.380 nan 0.000 0.511 342 P HA -0.156 nan 4.420 nan 0.000 0.221 342 P C -0.525 176.787 177.300 0.021 0.000 1.141 342 P CA 1.806 64.929 63.100 0.039 0.000 0.794 342 P CB -0.153 31.569 31.700 0.036 0.000 0.764 343 D N -3.663 116.737 120.400 0.000 0.000 2.540 343 D HA 0.091 4.728 4.640 -0.005 0.000 0.229 343 D C -0.414 175.835 176.300 -0.085 0.000 1.250 343 D CA -0.289 53.666 54.000 -0.075 0.000 0.817 343 D CB -0.132 40.573 40.800 -0.158 0.000 1.060 343 D HN -0.163 nan 8.370 nan 0.000 0.508 344 T N 0.908 115.488 114.554 0.044 0.000 2.881 344 T HA 0.433 4.780 4.350 -0.005 0.000 0.291 344 T C -1.062 173.694 174.700 0.092 0.000 0.990 344 T CA -0.601 61.566 62.100 0.112 0.000 0.976 344 T CB 1.716 70.691 68.868 0.179 0.000 0.970 344 T HN 0.131 nan 8.240 nan 0.000 0.438 345 M N 4.358 124.015 119.600 0.095 0.000 2.321 345 M HA 0.671 5.148 4.480 -0.005 0.000 0.315 345 M C -1.827 174.548 176.300 0.125 0.000 1.052 345 M CA -1.182 54.185 55.300 0.112 0.000 0.936 345 M CB 1.468 34.132 32.600 0.108 0.000 1.639 345 M HN 0.537 nan 8.290 nan 0.000 0.433 346 L N 4.646 125.963 121.223 0.157 0.000 2.307 346 L HA 0.697 5.034 4.340 -0.005 0.000 0.284 346 L C -1.203 175.816 176.870 0.248 0.000 1.023 346 L CA 0.438 55.375 54.840 0.162 0.000 0.810 346 L CB 2.025 44.140 42.059 0.094 0.000 1.231 346 L HN 0.736 nan 8.230 nan 0.000 0.423 347 T N 4.969 119.650 114.554 0.211 0.000 2.881 347 T HA 0.644 4.991 4.350 -0.005 0.000 0.290 347 T C -0.932 173.865 174.700 0.162 0.000 1.000 347 T CA -0.408 61.822 62.100 0.217 0.000 0.978 347 T CB 1.561 70.571 68.868 0.237 0.000 0.997 347 T HN 0.663 nan 8.240 nan 0.000 0.443 348 V N 0.434 120.402 119.914 0.090 0.000 2.823 348 V HA 1.099 5.216 4.120 -0.005 0.000 0.312 348 V C -0.360 175.526 176.094 -0.348 0.000 1.072 348 V CA -0.425 61.812 62.300 -0.106 0.000 0.937 348 V CB 1.689 33.498 31.823 -0.023 0.000 1.013 348 V HN 1.185 nan 8.190 nan 0.000 0.430 349 G N 1.742 110.070 108.800 -0.788 0.000 2.632 349 G HA2 0.904 4.861 3.960 -0.005 0.000 0.292 349 G HA3 0.904 4.861 3.960 -0.005 0.000 0.292 349 G C -1.162 173.324 174.900 -0.690 0.000 1.465 349 G CA -0.198 44.426 45.100 -0.794 0.000 0.824 349 G HN 1.826 nan 8.290 nan 0.000 0.509 350 A N 0.365 123.092 122.820 -0.156 0.000 2.498 350 A HA 0.937 5.254 4.320 -0.005 0.000 0.298 350 A C -1.181 176.626 177.584 0.371 0.000 1.075 350 A CA -0.253 51.852 52.037 0.113 0.000 0.714 350 A CB 2.205 21.249 19.000 0.073 0.000 1.299 350 A HN 1.358 nan 8.150 nan 0.000 0.407 351 D N -1.181 119.451 120.400 0.388 0.000 2.596 351 D HA 0.620 5.257 4.640 -0.005 0.000 0.234 351 D C -1.198 175.317 176.300 0.358 0.000 1.181 351 D CA -0.426 53.806 54.000 0.386 0.000 0.856 351 D CB 1.195 42.143 40.800 0.247 0.000 1.498 351 D HN 0.628 nan 8.370 nan 0.000 0.446 352 Y N -0.198 120.214 120.300 0.187 0.000 2.482 352 Y HA 0.483 5.029 4.550 -0.008 0.000 0.334 352 Y C -1.937 174.034 175.900 0.119 0.000 1.091 352 Y CA -0.519 57.694 58.100 0.188 0.000 1.027 352 Y CB 2.040 40.677 38.460 0.295 0.000 1.306 352 Y HN 0.662 nan 8.280 nan 0.000 0.446 353 Q N 4.728 124.185 119.800 -0.572 0.000 2.281 353 Q HA 0.331 4.668 4.340 -0.005 0.000 0.263 353 Q C -2.466 173.257 176.000 -0.461 0.000 0.989 353 Q CA -0.736 54.846 55.803 -0.370 0.000 0.852 353 Q CB 1.797 30.445 28.738 -0.151 0.000 1.337 353 Q HN 0.712 nan 8.270 nan 0.000 0.418 354 D N 2.658 122.896 120.400 -0.270 0.000 2.505 354 D HA 0.360 4.997 4.640 -0.005 0.000 0.249 354 D C -1.279 175.020 176.300 -0.002 0.000 1.082 354 D CA -0.322 53.619 54.000 -0.098 0.000 0.839 354 D CB 1.261 42.081 40.800 0.033 0.000 1.317 354 D HN 0.545 nan 8.370 nan 0.000 0.497 355 N N 3.127 121.837 118.700 0.016 0.000 2.443 355 N HA 0.237 4.974 4.740 -0.005 0.000 0.269 355 N C -1.433 174.105 175.510 0.047 0.000 0.985 355 N CA -0.493 52.561 53.050 0.006 0.000 0.921 355 N CB 1.789 40.251 38.487 -0.042 0.000 1.195 355 N HN 0.379 nan 8.380 nan 0.000 0.492 356 D N 2.808 123.234 120.400 0.044 0.000 2.375 356 D HA 0.336 4.973 4.640 -0.005 0.000 0.259 356 D C -2.655 173.652 176.300 0.011 0.000 1.235 356 D CA -1.526 52.513 54.000 0.066 0.000 0.924 356 D CB 1.767 42.619 40.800 0.086 0.000 1.143 356 D HN 0.218 nan 8.370 nan 0.000 0.529 357 P HA 0.562 nan 4.420 nan 0.000 0.287 357 P C -0.981 176.267 177.300 -0.085 0.000 1.292 357 P CA -0.903 62.112 63.100 -0.142 0.000 0.879 357 P CB 1.787 33.434 31.700 -0.088 0.000 1.214 358 K N -0.582 119.688 120.400 -0.217 0.000 2.427 358 K HA 0.602 4.919 4.320 -0.005 0.000 0.252 358 K C 0.435 176.980 176.600 -0.093 0.000 0.931 358 K CA -0.038 56.197 56.287 -0.087 0.000 0.793 358 K CB 0.935 33.373 32.500 -0.102 0.000 1.211 358 K HN 0.739 nan 8.250 nan 0.000 0.426 359 G N 1.182 110.002 108.800 0.033 0.000 2.147 359 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.244 359 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.244 359 G C 0.004 175.052 174.900 0.246 0.000 1.005 359 G CA 0.382 45.556 45.100 0.122 0.000 0.713 359 G HN 0.493 nan 8.290 nan 0.000 0.515 360 S N -0.231 115.624 115.700 0.258 0.000 2.566 360 S HA 0.505 4.972 4.470 -0.005 0.000 0.280 360 S C 1.038 175.780 174.600 0.236 0.000 1.343 360 S CA 0.556 58.950 58.200 0.324 0.000 1.036 360 S CB 1.235 64.634 63.200 0.332 0.000 0.866 360 S HN 1.384 nan 8.310 nan 0.000 0.526 361 G N -0.287 108.655 108.800 0.237 0.000 2.644 361 G HA2 0.507 4.464 3.960 -0.005 0.000 0.307 361 G HA3 0.507 4.464 3.960 -0.005 0.000 0.307 361 G C -0.333 174.760 174.900 0.322 0.000 1.250 361 G CA -0.802 44.452 45.100 0.257 0.000 0.996 361 G HN 0.820 nan 8.290 nan 0.000 0.489 362 W N 0.282 121.650 121.300 0.114 0.000 2.674 362 W HA 0.269 4.924 4.660 -0.008 0.000 0.298 362 W C 1.278 177.876 176.519 0.133 0.000 1.115 362 W CA 1.202 58.584 57.345 0.063 0.000 1.532 362 W CB 0.483 29.942 29.460 -0.002 0.000 1.142 362 W HN 0.596 nan 8.180 nan 0.000 0.528 363 S N 0.784 116.858 115.700 0.623 0.000 2.746 363 S HA 0.640 5.107 4.470 -0.005 0.000 0.273 363 S C -0.275 174.540 174.600 0.358 0.000 1.172 363 S CA -0.156 58.410 58.200 0.609 0.000 1.116 363 S CB 0.746 64.199 63.200 0.421 0.000 1.057 363 S HN 0.944 nan 8.310 nan 0.000 0.483 364 G N 2.661 111.638 108.800 0.295 0.000 2.829 364 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.628 364 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.628 364 G C 0.443 175.397 174.900 0.090 0.000 1.412 364 G CA -0.277 44.885 45.100 0.102 0.000 0.864 364 G HN 1.175 nan 8.290 nan 0.000 0.544 365 S N -0.493 115.230 115.700 0.039 0.000 2.458 365 S HA 0.462 4.929 4.470 -0.005 0.000 0.223 365 S C 0.440 175.337 174.600 0.494 0.000 1.019 365 S CA 1.773 60.126 58.200 0.254 0.000 0.937 365 S CB -0.155 63.264 63.200 0.365 0.000 0.788 365 S HN 1.445 nan 8.310 nan 0.000 0.511 366 F N -0.739 119.307 119.950 0.161 0.000 2.741 366 F HA 0.683 5.207 4.527 -0.006 0.000 0.313 366 F C -3.546 172.259 175.800 0.007 0.000 1.153 366 F CA -2.807 55.274 58.000 0.135 0.000 0.931 366 F CB 0.625 39.619 39.000 -0.009 0.000 1.335 366 F HN -0.329 nan 8.300 nan 0.000 0.460 367 P HA 0.337 nan 4.420 nan 0.000 0.292 367 P C 0.651 177.889 177.300 -0.104 0.000 1.287 367 P CA -0.395 62.669 63.100 -0.059 0.000 0.800 367 P CB 1.843 33.554 31.700 0.018 0.000 0.945 368 L N 2.130 123.106 121.223 -0.412 0.000 1.965 368 L HA -0.188 4.149 4.340 -0.005 0.000 0.226 368 L C 0.968 177.518 176.870 -0.533 0.000 1.083 368 L CA 1.918 56.375 54.840 -0.638 0.000 0.790 368 L CB -0.739 40.582 42.059 -1.230 0.000 0.898 368 L HN 0.285 nan 8.230 nan 0.000 0.439 369 F N -0.225 119.667 119.950 -0.097 0.000 2.403 369 F HA 0.244 4.768 4.527 -0.005 0.000 0.326 369 F C 0.541 176.246 175.800 -0.159 0.000 1.081 369 F CA -1.618 56.323 58.000 -0.098 0.000 1.041 369 F CB 0.359 39.283 39.000 -0.126 0.000 1.234 369 F HN 0.078 nan 8.300 nan 0.000 0.503 370 D N -0.858 119.558 120.400 0.027 0.000 2.511 370 D HA 0.162 4.799 4.640 -0.005 0.000 0.276 370 D C 1.198 177.403 176.300 -0.158 0.000 1.220 370 D CA -0.130 53.800 54.000 -0.116 0.000 1.077 370 D CB 0.017 40.741 40.800 -0.126 0.000 1.126 370 D HN 0.447 nan 8.370 nan 0.000 0.583 371 S N -0.711 114.871 115.700 -0.198 0.000 2.370 371 S HA -0.285 4.182 4.470 -0.005 0.000 0.226 371 S C 1.478 175.968 174.600 -0.182 0.000 1.033 371 S CA 1.486 59.533 58.200 -0.255 0.000 1.011 371 S CB -0.920 62.175 63.200 -0.175 0.000 0.852 371 S HN 0.695 nan 8.310 nan 0.000 0.457 372 Q N 0.628 120.357 119.800 -0.118 0.000 2.365 372 Q HA 0.410 4.747 4.340 -0.005 0.000 0.203 372 Q C 1.299 177.232 176.000 -0.112 0.000 0.929 372 Q CA 0.351 56.092 55.803 -0.104 0.000 0.948 372 Q CB -0.216 28.481 28.738 -0.069 0.000 1.043 372 Q HN 0.764 nan 8.270 nan 0.000 0.505 373 G N 1.410 110.147 108.800 -0.105 0.000 2.157 373 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.248 373 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.248 373 G C -0.284 174.612 174.900 -0.006 0.000 0.979 373 G CA -0.139 44.882 45.100 -0.132 0.000 0.650 373 G HN 0.365 nan 8.290 nan 0.000 0.529 374 N N 0.476 119.208 118.700 0.053 0.000 2.508 374 N HA 0.378 5.115 4.740 -0.005 0.000 0.264 374 N C 0.762 176.404 175.510 0.220 0.000 1.216 374 N CA -0.126 52.989 53.050 0.109 0.000 0.943 374 N CB 0.479 38.995 38.487 0.048 0.000 1.113 374 N HN 0.347 nan 8.380 nan 0.000 0.447 375 R N 1.066 121.706 120.500 0.233 0.000 2.623 375 R HA 0.066 4.403 4.340 -0.005 0.000 0.271 375 R C 0.291 176.641 176.300 0.083 0.000 1.043 375 R CA 0.169 56.366 56.100 0.161 0.000 1.083 375 R CB 0.176 30.568 30.300 0.154 0.000 0.974 375 R HN 0.450 nan 8.270 nan 0.000 0.436 376 N N 1.270 120.000 118.700 0.050 0.000 2.518 376 N HA 0.049 4.786 4.740 -0.005 0.000 0.283 376 N C -1.071 174.456 175.510 0.028 0.000 1.119 376 N CA -0.091 52.975 53.050 0.027 0.000 0.983 376 N CB 1.339 39.840 38.487 0.023 0.000 1.139 376 N HN 0.435 nan 8.380 nan 0.000 0.465 377 D N 1.289 121.689 120.400 -0.000 0.000 2.425 377 D HA 0.426 5.063 4.640 -0.005 0.000 0.240 377 D C -1.066 175.190 176.300 -0.072 0.000 1.080 377 D CA -0.522 53.477 54.000 -0.003 0.000 0.836 377 D CB 0.888 41.721 40.800 0.056 0.000 1.125 377 D HN 0.213 nan 8.370 nan 0.000 0.525 378 V N 0.699 120.503 119.914 -0.183 0.000 3.007 378 V HA 0.633 4.750 4.120 -0.005 0.000 0.311 378 V C 0.470 176.562 176.094 -0.004 0.000 1.120 378 V CA -1.073 61.125 62.300 -0.169 0.000 0.980 378 V CB 1.487 33.003 31.823 -0.511 0.000 1.033 378 V HN 0.454 nan 8.190 nan 0.000 0.429 379 S N 1.334 117.077 115.700 0.072 0.000 2.542 379 S HA 0.042 4.509 4.470 -0.005 0.000 0.287 379 S C 1.456 176.127 174.600 0.119 0.000 1.315 379 S CA 0.208 58.455 58.200 0.077 0.000 1.037 379 S CB 0.160 63.423 63.200 0.106 0.000 0.822 379 S HN 0.842 nan 8.310 nan 0.000 0.513 380 R N 1.359 121.788 120.500 -0.118 0.000 2.159 380 R HA -0.123 4.214 4.340 -0.005 0.000 0.237 380 R C 2.437 178.890 176.300 0.255 0.000 1.131 380 R CA 1.609 57.614 56.100 -0.157 0.000 0.982 380 R CB -0.464 29.529 30.300 -0.511 0.000 0.868 380 R HN 0.784 nan 8.270 nan 0.000 0.453 381 S N 0.284 116.082 115.700 0.163 0.000 2.474 381 S HA -0.110 4.357 4.470 -0.005 0.000 0.235 381 S C 0.678 175.319 174.600 0.069 0.000 0.997 381 S CA -0.044 58.209 58.200 0.087 0.000 0.949 381 S CB -0.425 62.792 63.200 0.028 0.000 0.766 381 S HN 0.190 nan 8.310 nan 0.000 0.517 382 F N 3.824 123.811 119.950 0.061 0.000 2.604 382 F HA 0.209 4.734 4.527 -0.003 0.000 0.393 382 F C 0.409 176.271 175.800 0.103 0.000 1.043 382 F CA 0.317 58.362 58.000 0.074 0.000 1.227 382 F CB 0.128 39.147 39.000 0.030 0.000 1.016 382 F HN 0.208 nan 8.300 nan 0.000 0.556 383 N N 4.484 122.959 118.700 -0.375 0.000 2.519 383 N HA 0.154 4.891 4.740 -0.005 0.000 0.286 383 N C 0.031 175.590 175.510 0.081 0.000 1.079 383 N CA -0.744 52.216 53.050 -0.151 0.000 0.878 383 N CB 0.566 38.748 38.487 -0.509 0.000 1.375 383 N HN 0.515 nan 8.380 nan 0.000 0.514 384 N N 2.071 120.958 118.700 0.311 0.000 2.409 384 N HA 0.048 4.785 4.740 -0.005 0.000 0.179 384 N C 0.821 176.627 175.510 0.494 0.000 1.032 384 N CA 0.316 53.600 53.050 0.390 0.000 0.898 384 N CB -0.579 38.114 38.487 0.343 0.000 0.971 384 N HN 0.478 nan 8.380 nan 0.000 0.441 385 G N -0.050 108.968 108.800 0.363 0.000 2.562 385 G HA2 0.391 4.348 3.960 -0.005 0.000 0.233 385 G HA3 0.391 4.348 3.960 -0.005 0.000 0.233 385 G C -0.038 175.085 174.900 0.373 0.000 1.266 385 G CA 0.186 45.460 45.100 0.291 0.000 0.852 385 G HN 0.548 nan 8.290 nan 0.000 0.581 386 A N 1.410 124.257 122.820 0.045 0.000 2.332 386 A HA 0.418 4.735 4.320 -0.005 0.000 0.258 386 A C 1.565 178.886 177.584 -0.438 0.000 1.087 386 A CA -0.100 51.760 52.037 -0.295 0.000 0.802 386 A CB 0.549 19.063 19.000 -0.810 0.000 1.042 386 A HN 0.787 nan 8.150 nan 0.000 0.489 387 K N 0.652 120.768 120.400 -0.473 0.000 2.034 387 K HA -0.182 4.135 4.320 -0.005 0.000 0.214 387 K C 1.514 178.050 176.600 -0.106 0.000 1.051 387 K CA 2.462 58.602 56.287 -0.244 0.000 0.931 387 K CB -0.249 32.135 32.500 -0.194 0.000 0.715 387 K HN 0.972 nan 8.250 nan 0.000 0.446 388 W N 0.807 122.150 121.300 0.072 0.000 3.077 388 W HA 0.170 4.848 4.660 0.030 0.000 0.245 388 W C 0.246 176.854 176.519 0.149 0.000 1.316 388 W CA -0.324 57.082 57.345 0.102 0.000 1.537 388 W CB -0.734 28.791 29.460 0.109 0.000 1.131 388 W HN -0.111 nan 8.180 nan 0.000 0.695 389 S N 1.867 117.468 115.700 -0.165 0.000 2.528 389 S HA 0.319 4.786 4.470 -0.005 0.000 0.277 389 S C -0.288 174.404 174.600 0.152 0.000 1.297 389 S CA -0.014 58.156 58.200 -0.049 0.000 1.052 389 S CB 1.021 64.071 63.200 -0.251 0.000 0.917 389 S HN 0.189 nan 8.310 nan 0.000 0.492 390 S N 4.922 120.764 115.700 0.237 0.000 2.572 390 S HA 0.486 4.953 4.470 -0.005 0.000 0.274 390 S C -1.784 173.003 174.600 0.312 0.000 1.150 390 S CA -0.608 57.742 58.200 0.249 0.000 0.944 390 S CB 0.864 64.212 63.200 0.247 0.000 1.071 390 S HN 0.838 nan 8.310 nan 0.000 0.479 391 W N 6.514 127.873 121.300 0.099 0.000 2.101 391 W HA 0.403 5.058 4.660 -0.007 0.000 0.301 391 W C -0.145 176.436 176.519 0.104 0.000 0.846 391 W CA -1.429 55.960 57.345 0.074 0.000 1.823 391 W CB -0.149 29.319 29.460 0.012 0.000 2.007 391 W HN 0.821 nan 8.180 nan 0.000 0.373 392 E N 2.024 122.483 120.200 0.432 0.000 2.360 392 E HA 0.232 4.579 4.350 -0.005 0.000 0.269 392 E C -0.877 175.930 176.600 0.345 0.000 1.022 392 E CA 0.408 56.992 56.400 0.307 0.000 0.887 392 E CB 0.963 30.832 29.700 0.281 0.000 0.990 392 E HN 0.441 nan 8.360 nan 0.000 0.426 393 Q N 2.591 122.494 119.800 0.172 0.000 2.305 393 Q HA 0.400 4.737 4.340 -0.005 0.000 0.271 393 Q C -1.425 174.631 176.000 0.093 0.000 1.046 393 Q CA -1.038 54.832 55.803 0.112 0.000 0.798 393 Q CB 1.808 30.474 28.738 -0.119 0.000 1.286 393 Q HN 0.757 nan 8.270 nan 0.000 0.435 394 Y N -1.464 118.836 120.300 -0.001 0.000 2.570 394 Y HA 0.899 5.446 4.550 -0.006 0.000 0.345 394 Y C -0.764 175.064 175.900 -0.121 0.000 1.014 394 Y CA -0.930 57.108 58.100 -0.102 0.000 1.063 394 Y CB 1.917 40.323 38.460 -0.091 0.000 1.272 394 Y HN 0.563 nan 8.280 nan 0.000 0.477 395 T N 0.638 115.157 114.554 -0.058 0.000 2.900 395 T HA 0.822 5.169 4.350 -0.005 0.000 0.303 395 T C -1.178 173.507 174.700 -0.025 0.000 1.142 395 T CA -1.096 60.941 62.100 -0.105 0.000 1.007 395 T CB 2.338 71.104 68.868 -0.171 0.000 1.156 395 T HN 1.267 nan 8.240 nan 0.000 0.490 396 R N -0.025 120.502 120.500 0.044 0.000 2.664 396 R HA 0.680 5.017 4.340 -0.005 0.000 0.266 396 R C -1.966 174.421 176.300 0.145 0.000 1.046 396 R CA -0.838 55.352 56.100 0.149 0.000 0.885 396 R CB 1.436 31.930 30.300 0.324 0.000 1.254 396 R HN 0.696 nan 8.270 nan 0.000 0.465 397 T N 1.498 116.177 114.554 0.208 0.000 2.912 397 T HA 0.498 4.845 4.350 -0.005 0.000 0.299 397 T C -1.063 173.829 174.700 0.320 0.000 1.052 397 T CA -0.672 61.578 62.100 0.250 0.000 0.996 397 T CB 1.985 71.013 68.868 0.267 0.000 1.070 397 T HN 0.359 nan 8.240 nan 0.000 0.465 398 V N 3.797 123.909 119.914 0.330 0.000 2.604 398 V HA 0.840 4.957 4.120 -0.005 0.000 0.305 398 V C -0.936 175.349 176.094 0.319 0.000 1.043 398 V CA -0.953 61.484 62.300 0.228 0.000 0.888 398 V CB 1.080 32.999 31.823 0.160 0.000 0.995 398 V HN 0.911 nan 8.190 nan 0.000 0.429 399 F N 2.010 122.053 119.950 0.154 0.000 2.601 399 F HA 0.990 5.514 4.527 -0.006 0.000 0.309 399 F C -0.400 175.478 175.800 0.131 0.000 1.089 399 F CA -1.173 56.916 58.000 0.149 0.000 0.940 399 F CB 1.647 40.742 39.000 0.159 0.000 1.273 399 F HN 0.631 nan 8.300 nan 0.000 0.450 400 A N 2.480 125.477 122.820 0.295 0.000 2.386 400 A HA 0.845 5.162 4.320 -0.005 0.000 0.311 400 A C -1.553 176.201 177.584 0.283 0.000 1.068 400 A CA -0.913 51.248 52.037 0.206 0.000 0.743 400 A CB 1.299 20.363 19.000 0.107 0.000 1.258 400 A HN 0.958 nan 8.150 nan 0.000 0.429 401 N N -0.268 118.587 118.700 0.258 0.000 2.405 401 N HA 0.730 5.467 4.740 -0.005 0.000 0.285 401 N C -1.595 174.006 175.510 0.151 0.000 1.262 401 N CA -0.683 52.492 53.050 0.210 0.000 0.773 401 N CB 2.098 40.722 38.487 0.228 0.000 1.490 401 N HN 0.475 nan 8.380 nan 0.000 0.486 402 L N 0.437 121.731 121.223 0.119 0.000 2.436 402 L HA 0.494 4.831 4.340 -0.005 0.000 0.268 402 L C -1.362 175.557 176.870 0.083 0.000 0.974 402 L CA -0.375 54.521 54.840 0.093 0.000 0.826 402 L CB 1.832 43.930 42.059 0.065 0.000 1.291 402 L HN 0.731 nan 8.230 nan 0.000 0.406 403 E N 2.868 123.121 120.200 0.088 0.000 2.246 403 E HA 0.388 4.735 4.350 -0.005 0.000 0.266 403 E C -1.837 174.815 176.600 0.087 0.000 0.880 403 E CA -0.652 55.793 56.400 0.075 0.000 0.762 403 E CB 1.289 31.035 29.700 0.076 0.000 1.180 403 E HN 0.769 nan 8.360 nan 0.000 0.416 404 H N 3.012 122.044 119.070 -0.064 0.000 2.600 404 H HA 0.424 4.977 4.556 -0.005 0.000 0.357 404 H C -1.170 174.044 175.328 -0.190 0.000 1.106 404 H CA -0.760 55.178 56.048 -0.182 0.000 1.193 404 H CB 1.016 30.569 29.762 -0.349 0.000 1.594 404 H HN 0.352 nan 8.280 nan 0.000 0.526 405 N N 4.643 122.934 118.700 -0.682 0.000 2.414 405 N HA 0.130 4.867 4.740 -0.005 0.000 0.256 405 N C -1.070 174.062 175.510 -0.631 0.000 1.029 405 N CA -0.132 52.676 53.050 -0.404 0.000 0.948 405 N CB 0.259 38.623 38.487 -0.206 0.000 1.102 405 N HN 0.351 nan 8.380 nan 0.000 0.496 406 F N 0.718 120.651 119.950 -0.028 0.000 2.427 406 F HA 0.267 4.791 4.527 -0.005 0.000 0.352 406 F C 1.694 177.552 175.800 0.097 0.000 1.100 406 F CA -0.697 57.363 58.000 0.100 0.000 1.191 406 F CB 0.855 39.984 39.000 0.215 0.000 1.128 406 F HN 0.542 nan 8.300 nan 0.000 0.533 407 A N 2.987 125.941 122.820 0.223 0.000 2.024 407 A HA -0.258 4.059 4.320 -0.005 0.000 0.220 407 A C 2.028 179.732 177.584 0.201 0.000 1.164 407 A CA 1.973 54.104 52.037 0.156 0.000 0.643 407 A CB -1.142 17.928 19.000 0.117 0.000 0.806 407 A HN 0.990 nan 8.150 nan 0.000 0.451 408 N N -1.237 117.619 118.700 0.261 0.000 2.182 408 N HA -0.279 4.458 4.740 -0.005 0.000 0.200 408 N C 1.272 176.995 175.510 0.354 0.000 0.989 408 N CA 1.867 55.102 53.050 0.309 0.000 0.907 408 N CB -0.205 38.506 38.487 0.373 0.000 1.048 408 N HN 0.798 nan 8.380 nan 0.000 0.494 409 G N -1.861 107.144 108.800 0.341 0.000 2.195 409 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.224 409 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.224 409 G C -0.282 174.775 174.900 0.262 0.000 0.990 409 G CA 0.065 45.334 45.100 0.282 0.000 0.639 409 G HN 0.256 nan 8.290 nan 0.000 0.514 410 W N -0.202 121.209 121.300 0.184 0.000 2.161 410 W HA 0.620 5.277 4.660 -0.005 0.000 0.344 410 W C 0.422 177.143 176.519 0.337 0.000 1.262 410 W CA 0.357 57.820 57.345 0.197 0.000 1.270 410 W CB 1.315 30.827 29.460 0.086 0.000 1.126 410 W HN 0.521 nan 8.180 nan 0.000 0.598 411 V N 2.364 122.565 119.914 0.478 0.000 2.808 411 V HA 0.896 5.013 4.120 -0.005 0.000 0.308 411 V C -0.457 175.864 176.094 0.377 0.000 1.099 411 V CA -0.659 61.876 62.300 0.392 0.000 0.920 411 V CB 1.475 33.398 31.823 0.167 0.000 1.014 411 V HN 0.630 nan 8.190 nan 0.000 0.425 412 G N 3.835 112.889 108.800 0.424 0.000 2.420 412 G HA2 0.699 4.656 3.960 -0.005 0.000 0.331 412 G HA3 0.699 4.656 3.960 -0.005 0.000 0.331 412 G C -1.304 173.590 174.900 -0.009 0.000 1.168 412 G CA -0.804 44.460 45.100 0.272 0.000 0.936 412 G HN 0.961 nan 8.290 nan 0.000 0.479 413 K N 1.204 121.456 120.400 -0.246 0.000 2.581 413 K HA 0.514 4.831 4.320 -0.005 0.000 0.249 413 K C -1.444 175.085 176.600 -0.118 0.000 0.966 413 K CA -0.536 55.603 56.287 -0.246 0.000 0.811 413 K CB 2.359 34.578 32.500 -0.470 0.000 1.223 413 K HN 0.316 nan 8.250 nan 0.000 0.438 414 V N 4.430 124.355 119.914 0.020 0.000 2.398 414 V HA 0.378 4.495 4.120 -0.005 0.000 0.286 414 V C -0.703 175.466 176.094 0.126 0.000 1.026 414 V CA -0.600 61.747 62.300 0.079 0.000 0.868 414 V CB 1.589 33.458 31.823 0.078 0.000 0.982 414 V HN 0.764 nan 8.190 nan 0.000 0.443 415 Q N 4.727 124.624 119.800 0.162 0.000 2.330 415 Q HA 0.654 4.991 4.340 -0.005 0.000 0.269 415 Q C -1.363 174.750 176.000 0.188 0.000 1.022 415 Q CA -0.434 55.482 55.803 0.189 0.000 0.796 415 Q CB 2.856 31.714 28.738 0.200 0.000 1.271 415 Q HN 0.601 nan 8.270 nan 0.000 0.450 416 L N 2.395 123.743 121.223 0.210 0.000 2.356 416 L HA 0.538 4.875 4.340 -0.005 0.000 0.277 416 L C -1.195 175.831 176.870 0.260 0.000 0.996 416 L CA -0.521 54.444 54.840 0.209 0.000 0.822 416 L CB 1.892 44.057 42.059 0.176 0.000 1.256 416 L HN 0.616 nan 8.230 nan 0.000 0.413 417 D N 0.068 120.617 120.400 0.249 0.000 2.780 417 D HA 0.366 5.003 4.640 -0.005 0.000 0.242 417 D C -1.392 175.085 176.300 0.296 0.000 1.135 417 D CA -0.380 53.788 54.000 0.279 0.000 0.859 417 D CB 1.764 42.694 40.800 0.215 0.000 1.530 417 D HN 0.361 nan 8.370 nan 0.000 0.493 418 H N 1.460 120.644 119.070 0.190 0.000 2.646 418 H HA 0.474 5.026 4.556 -0.006 0.000 0.328 418 H C -1.240 174.181 175.328 0.155 0.000 0.998 418 H CA -0.638 55.505 56.048 0.158 0.000 1.225 418 H CB 0.819 30.663 29.762 0.138 0.000 1.457 418 H HN 0.129 nan 8.280 nan 0.000 0.505 419 K N 5.219 125.543 120.400 -0.126 0.000 2.371 419 K HA 0.524 4.841 4.320 -0.005 0.000 0.251 419 K C -1.358 175.145 176.600 -0.163 0.000 0.934 419 K CA -0.816 55.420 56.287 -0.084 0.000 0.798 419 K CB 1.395 33.872 32.500 -0.039 0.000 1.204 419 K HN 0.586 nan 8.250 nan 0.000 0.427 420 I N 2.725 123.252 120.570 -0.071 0.000 2.465 420 I HA 0.276 4.443 4.170 -0.005 0.000 0.291 420 I C -1.100 174.950 176.117 -0.112 0.000 1.014 420 I CA -0.888 60.384 61.300 -0.047 0.000 1.093 420 I CB 2.038 40.090 38.000 0.087 0.000 1.267 420 I HN 0.553 nan 8.210 nan 0.000 0.431 421 N N 3.897 122.487 118.700 -0.185 0.000 2.531 421 N HA 0.628 5.365 4.740 -0.005 0.000 0.268 421 N C -0.556 174.702 175.510 -0.421 0.000 1.023 421 N CA -0.334 52.548 53.050 -0.280 0.000 0.896 421 N CB 2.019 40.412 38.487 -0.157 0.000 1.233 421 N HN 0.747 nan 8.380 nan 0.000 0.512 422 G N 0.775 108.998 108.800 -0.961 0.000 2.533 422 G HA2 0.667 4.624 3.960 -0.005 0.000 0.304 422 G HA3 0.667 4.624 3.960 -0.005 0.000 0.304 422 G C -1.601 173.029 174.900 -0.449 0.000 1.263 422 G CA -0.558 43.931 45.100 -1.019 0.000 0.964 422 G HN 0.413 nan 8.290 nan 0.000 0.479 423 Y N -1.423 118.857 120.300 -0.034 0.000 2.597 423 Y HA 0.787 5.334 4.550 -0.005 0.000 0.340 423 Y C -1.072 175.010 175.900 0.303 0.000 1.097 423 Y CA -1.665 56.554 58.100 0.199 0.000 1.037 423 Y CB 1.998 40.606 38.460 0.246 0.000 1.305 423 Y HN 0.735 nan 8.280 nan 0.000 0.463 424 H N 1.264 120.555 119.070 0.370 0.000 3.162 424 H HA 0.751 5.293 4.556 -0.023 0.000 0.309 424 H C -1.787 173.671 175.328 0.216 0.000 1.156 424 H CA -0.395 55.772 56.048 0.198 0.000 1.586 424 H CB 0.959 30.811 29.762 0.149 0.000 1.740 424 H HN 1.073 nan 8.280 nan 0.000 0.525 425 A N 6.091 128.883 122.820 -0.046 0.000 3.064 425 A HA 0.355 4.672 4.320 -0.005 0.000 0.339 425 A C -2.760 174.689 177.584 -0.225 0.000 1.078 425 A CA -1.509 50.487 52.037 -0.068 0.000 0.869 425 A CB 0.206 19.055 19.000 -0.250 0.000 1.067 425 A HN 0.480 nan 8.150 nan 0.000 0.480 426 P HA 0.227 nan 4.420 nan 0.000 0.252 426 P C -0.504 176.933 177.300 0.227 0.000 1.727 426 P CA 0.299 63.240 63.100 -0.264 0.000 1.134 426 P CB 0.160 31.763 31.700 -0.163 0.000 1.876 427 L N 2.295 123.637 121.223 0.198 0.000 2.334 427 L HA 0.722 5.059 4.340 -0.005 0.000 0.277 427 L C 1.050 178.215 176.870 0.491 0.000 1.075 427 L CA -0.258 54.761 54.840 0.298 0.000 0.804 427 L CB 1.347 43.518 42.059 0.187 0.000 1.174 427 L HN 0.298 nan 8.230 nan 0.000 0.438 428 G N 1.830 110.758 108.800 0.213 0.000 2.719 428 G HA2 0.697 4.654 3.960 -0.005 0.000 0.284 428 G HA3 0.697 4.654 3.960 -0.005 0.000 0.284 428 G C -1.454 173.487 174.900 0.068 0.000 1.488 428 G CA -0.196 44.999 45.100 0.158 0.000 1.139 428 G HN 0.787 nan 8.290 nan 0.000 0.552 429 A N 2.482 125.404 122.820 0.170 0.000 2.539 429 A HA 0.814 5.131 4.320 -0.005 0.000 0.296 429 A C -0.348 177.252 177.584 0.027 0.000 1.073 429 A CA -0.759 51.362 52.037 0.139 0.000 0.700 429 A CB 1.135 20.254 19.000 0.198 0.000 1.296 429 A HN 0.734 nan 8.150 nan 0.000 0.405 430 I N 1.691 122.195 120.570 -0.109 0.000 2.556 430 I HA 0.330 4.497 4.170 -0.005 0.000 0.284 430 I C 0.285 176.419 176.117 0.030 0.000 1.114 430 I CA 0.683 61.882 61.300 -0.169 0.000 1.418 430 I CB 0.643 38.462 38.000 -0.302 0.000 1.394 430 I HN 0.791 nan 8.210 nan 0.000 0.552 431 M N 5.501 125.159 119.600 0.097 0.000 2.465 431 M HA 0.664 5.141 4.480 -0.005 0.000 0.284 431 M C -0.615 175.852 176.300 0.279 0.000 1.212 431 M CA -0.057 55.303 55.300 0.099 0.000 0.910 431 M CB 2.339 34.876 32.600 -0.106 0.000 1.725 431 M HN 0.772 nan 8.290 nan 0.000 0.477 432 G N 2.113 110.966 108.800 0.089 0.000 2.462 432 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.685 432 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.685 432 G C -1.816 172.822 174.900 -0.437 0.000 1.295 432 G CA -0.676 44.343 45.100 -0.134 0.000 0.941 432 G HN 0.740 nan 8.290 nan 0.000 0.554 433 D N 0.941 120.858 120.400 -0.805 0.000 2.470 433 D HA 0.419 5.056 4.640 -0.005 0.000 0.226 433 D C -0.292 175.404 176.300 -1.008 0.000 1.196 433 D CA 0.755 54.351 54.000 -0.673 0.000 0.979 433 D CB -0.180 40.325 40.800 -0.490 0.000 1.059 433 D HN 0.377 nan 8.370 nan 0.000 0.515 434 W N 1.660 122.858 121.300 -0.170 0.000 2.975 434 W HA 0.324 4.983 4.660 -0.003 0.000 0.342 434 W C -1.956 174.205 176.519 -0.597 0.000 1.168 434 W CA -2.028 55.143 57.345 -0.290 0.000 1.141 434 W CB 0.874 30.208 29.460 -0.210 0.000 1.445 434 W HN -0.011 nan 8.180 nan 0.000 0.560 435 P HA 0.241 nan 4.420 nan 0.000 0.275 435 P C -0.665 176.674 177.300 0.065 0.000 1.270 435 P CA 0.054 63.024 63.100 -0.216 0.000 0.791 435 P CB 0.619 32.080 31.700 -0.398 0.000 1.089 436 A N 0.079 123.013 122.820 0.191 0.000 2.261 436 A HA 0.557 4.874 4.320 -0.005 0.000 0.323 436 A C -1.746 175.880 177.584 0.070 0.000 1.107 436 A CA -1.621 50.513 52.037 0.162 0.000 0.883 436 A CB -0.438 18.725 19.000 0.272 0.000 1.251 436 A HN 0.267 nan 8.150 nan 0.000 0.502 437 P HA -0.108 nan 4.420 nan 0.000 0.220 437 P C 0.259 177.586 177.300 0.045 0.000 1.148 437 P CA 1.520 64.639 63.100 0.032 0.000 0.803 437 P CB 0.007 31.720 31.700 0.021 0.000 0.782 438 D N -1.982 118.451 120.400 0.055 0.000 2.319 438 D HA -0.051 4.586 4.640 -0.005 0.000 0.230 438 D C 0.546 176.888 176.300 0.070 0.000 1.094 438 D CA -0.366 53.667 54.000 0.055 0.000 0.856 438 D CB -1.434 39.395 40.800 0.047 0.000 0.915 438 D HN 0.080 nan 8.370 nan 0.000 0.517 439 N N -0.392 118.359 118.700 0.084 0.000 2.800 439 N HA -0.210 4.527 4.740 -0.005 0.000 0.250 439 N C -0.652 174.941 175.510 0.139 0.000 1.078 439 N CA 0.813 53.939 53.050 0.126 0.000 0.804 439 N CB -1.156 37.418 38.487 0.144 0.000 1.135 439 N HN 0.500 nan 8.380 nan 0.000 0.565 440 S N -0.478 115.268 115.700 0.076 0.000 2.713 440 S HA 0.903 5.370 4.470 -0.005 0.000 0.283 440 S C 0.025 174.552 174.600 -0.121 0.000 1.161 440 S CA 0.134 58.333 58.200 -0.002 0.000 0.999 440 S CB 2.755 65.926 63.200 -0.048 0.000 1.039 440 S HN 0.565 nan 8.310 nan 0.000 0.548 441 A N 0.798 123.404 122.820 -0.357 0.000 2.602 441 A HA 0.788 5.105 4.320 -0.005 0.000 0.290 441 A C -1.310 175.607 177.584 -1.111 0.000 1.114 441 A CA -1.011 50.517 52.037 -0.847 0.000 0.683 441 A CB 1.308 20.139 19.000 -0.283 0.000 1.281 441 A HN 0.787 nan 8.150 nan 0.000 0.416 442 K N 0.660 120.047 120.400 -1.688 0.000 2.324 442 K HA 0.577 4.894 4.320 -0.005 0.000 0.253 442 K C -1.281 175.085 176.600 -0.390 0.000 0.932 442 K CA -0.784 55.001 56.287 -0.838 0.000 0.799 442 K CB 1.741 33.884 32.500 -0.595 0.000 1.154 442 K HN 0.481 nan 8.250 nan 0.000 0.425 443 I N 2.822 123.284 120.570 -0.180 0.000 2.385 443 I HA 0.236 4.403 4.170 -0.005 0.000 0.294 443 I C 0.200 176.370 176.117 0.088 0.000 0.988 443 I CA -0.977 60.315 61.300 -0.013 0.000 1.265 443 I CB 1.183 39.264 38.000 0.136 0.000 1.388 443 I HN 0.240 nan 8.210 nan 0.000 0.480 444 V N 5.247 125.206 119.914 0.076 0.000 2.481 444 V HA 0.781 4.898 4.120 -0.005 0.000 0.286 444 V C 0.266 176.502 176.094 0.236 0.000 1.042 444 V CA -0.562 61.798 62.300 0.100 0.000 0.928 444 V CB 1.518 33.293 31.823 -0.079 0.000 0.986 444 V HN 0.917 nan 8.190 nan 0.000 0.462 445 A N 4.961 127.979 122.820 0.331 0.000 2.375 445 A HA 0.819 5.136 4.320 -0.005 0.000 0.295 445 A C -0.783 177.133 177.584 0.555 0.000 1.066 445 A CA -0.568 51.769 52.037 0.500 0.000 0.722 445 A CB 1.411 20.690 19.000 0.465 0.000 1.206 445 A HN 0.784 nan 8.150 nan 0.000 0.435 446 Q N 0.400 120.544 119.800 0.575 0.000 2.495 446 Q HA 0.645 4.982 4.340 -0.005 0.000 0.287 446 Q C -1.035 174.914 176.000 -0.085 0.000 1.078 446 Q CA -0.828 55.179 55.803 0.340 0.000 0.793 446 Q CB 2.975 31.923 28.738 0.349 0.000 1.459 446 Q HN 0.658 nan 8.270 nan 0.000 0.422 447 K N 1.158 121.222 120.400 -0.560 0.000 2.471 447 K HA 0.490 4.807 4.320 -0.005 0.000 0.252 447 K C -1.991 174.172 176.600 -0.729 0.000 0.938 447 K CA -0.390 55.389 56.287 -0.846 0.000 0.796 447 K CB 1.042 32.658 32.500 -1.472 0.000 1.161 447 K HN 0.518 nan 8.250 nan 0.000 0.425 448 Y N 1.955 122.138 120.300 -0.195 0.000 2.329 448 Y HA 0.248 4.797 4.550 -0.001 0.000 0.328 448 Y C 0.162 176.122 175.900 0.101 0.000 0.992 448 Y CA -0.789 57.313 58.100 0.004 0.000 1.151 448 Y CB 2.150 40.592 38.460 -0.029 0.000 1.150 448 Y HN 0.590 nan 8.280 nan 0.000 0.450 449 T N 0.007 114.645 114.554 0.141 0.000 2.940 449 T HA 0.981 5.328 4.350 -0.005 0.000 0.288 449 T C 0.055 174.582 174.700 -0.288 0.000 1.033 449 T CA -0.525 61.553 62.100 -0.038 0.000 1.033 449 T CB 2.004 70.852 68.868 -0.034 0.000 1.079 449 T HN 0.988 nan 8.240 nan 0.000 0.496 450 G N 0.239 108.511 108.800 -0.879 0.000 2.466 450 G HA2 0.512 4.469 3.960 -0.005 0.000 0.291 450 G HA3 0.512 4.469 3.960 -0.005 0.000 0.291 450 G C -2.056 172.485 174.900 -0.599 0.000 1.460 450 G CA -0.814 43.858 45.100 -0.712 0.000 0.791 450 G HN 0.957 nan 8.290 nan 0.000 0.505 451 E N -1.031 119.074 120.200 -0.159 0.000 2.356 451 E HA 0.707 5.054 4.350 -0.005 0.000 0.275 451 E C -1.389 175.252 176.600 0.069 0.000 0.904 451 E CA -0.654 55.705 56.400 -0.069 0.000 0.757 451 E CB 2.286 31.986 29.700 0.001 0.000 1.232 451 E HN 0.412 nan 8.360 nan 0.000 0.442 452 T N 3.403 117.966 114.554 0.015 0.000 2.881 452 T HA 0.377 4.724 4.350 -0.005 0.000 0.291 452 T C -1.100 173.616 174.700 0.028 0.000 0.990 452 T CA -0.874 61.255 62.100 0.049 0.000 0.976 452 T CB 1.006 69.870 68.868 -0.008 0.000 0.970 452 T HN 0.268 nan 8.240 nan 0.000 0.438 453 K N 2.289 122.724 120.400 0.059 0.000 2.213 453 K HA 0.680 4.997 4.320 -0.005 0.000 0.270 453 K C -0.494 176.154 176.600 0.081 0.000 1.002 453 K CA -0.758 55.537 56.287 0.013 0.000 0.868 453 K CB 1.474 33.996 32.500 0.037 0.000 1.093 453 K HN 0.431 nan 8.250 nan 0.000 0.454 454 S N 2.164 117.869 115.700 0.009 0.000 2.503 454 S HA 0.358 4.825 4.470 -0.005 0.000 0.301 454 S C -0.682 173.977 174.600 0.099 0.000 1.087 454 S CA -0.978 57.281 58.200 0.099 0.000 1.042 454 S CB 1.130 64.387 63.200 0.096 0.000 1.043 454 S HN 0.545 nan 8.310 nan 0.000 0.489 455 N N 0.480 119.310 118.700 0.217 0.000 2.284 455 N HA 0.597 5.334 4.740 -0.005 0.000 0.300 455 N C -1.370 174.301 175.510 0.270 0.000 1.047 455 N CA -0.479 52.729 53.050 0.262 0.000 0.821 455 N CB 1.713 40.379 38.487 0.299 0.000 1.337 455 N HN 0.440 nan 8.380 nan 0.000 0.482 456 S N 1.387 117.223 115.700 0.226 0.000 2.526 456 S HA 0.553 5.020 4.470 -0.005 0.000 0.293 456 S C -1.432 173.286 174.600 0.198 0.000 1.092 456 S CA -0.610 57.707 58.200 0.194 0.000 0.980 456 S CB 1.540 64.829 63.200 0.148 0.000 1.048 456 S HN 0.395 nan 8.310 nan 0.000 0.483 457 L N 2.436 123.771 121.223 0.187 0.000 2.356 457 L HA 0.674 5.011 4.340 -0.005 0.000 0.277 457 L C -1.364 175.600 176.870 0.156 0.000 0.996 457 L CA -0.025 54.918 54.840 0.172 0.000 0.822 457 L CB 1.491 43.654 42.059 0.174 0.000 1.256 457 L HN 0.628 nan 8.230 nan 0.000 0.413 458 D N 5.030 125.531 120.400 0.168 0.000 2.757 458 D HA 0.456 5.093 4.640 -0.005 0.000 0.249 458 D C -1.427 174.995 176.300 0.205 0.000 1.168 458 D CA -0.190 53.926 54.000 0.194 0.000 0.870 458 D CB 2.157 43.090 40.800 0.223 0.000 1.411 458 D HN 0.632 nan 8.370 nan 0.000 0.525 459 I N 2.828 123.508 120.570 0.184 0.000 2.582 459 I HA 0.646 4.813 4.170 -0.005 0.000 0.292 459 I C -2.000 174.233 176.117 0.193 0.000 1.066 459 I CA -0.599 60.794 61.300 0.154 0.000 1.053 459 I CB 1.764 39.816 38.000 0.087 0.000 1.241 459 I HN 0.274 nan 8.210 nan 0.000 0.421 460 Y N 4.783 125.139 120.300 0.093 0.000 2.597 460 Y HA 0.843 5.390 4.550 -0.005 0.000 0.340 460 Y C -2.265 173.721 175.900 0.143 0.000 1.097 460 Y CA -1.485 56.667 58.100 0.086 0.000 1.037 460 Y CB 1.411 39.970 38.460 0.164 0.000 1.305 460 Y HN 0.680 nan 8.280 nan 0.000 0.463 461 L N 2.209 123.609 121.223 0.296 0.000 2.385 461 L HA 0.718 5.055 4.340 -0.005 0.000 0.273 461 L C -0.759 176.312 176.870 0.335 0.000 0.990 461 L CA -0.448 54.573 54.840 0.302 0.000 0.821 461 L CB 2.606 44.853 42.059 0.314 0.000 1.279 461 L HN 0.953 nan 8.230 nan 0.000 0.412 462 T N 2.107 116.777 114.554 0.193 0.000 2.921 462 T HA 0.849 5.196 4.350 -0.005 0.000 0.297 462 T C -0.641 173.570 174.700 -0.814 0.000 1.013 462 T CA -0.275 61.721 62.100 -0.174 0.000 0.990 462 T CB 1.381 70.292 68.868 0.072 0.000 1.023 462 T HN 0.820 nan 8.240 nan 0.000 0.447 463 G N 4.315 112.188 108.800 -1.545 0.000 2.576 463 G HA2 0.706 4.663 3.960 -0.005 0.000 0.290 463 G HA3 0.706 4.663 3.960 -0.005 0.000 0.290 463 G C -3.475 170.806 174.900 -1.033 0.000 1.442 463 G CA -0.957 42.880 45.100 -2.106 0.000 0.792 463 G HN 0.528 nan 8.290 nan 0.000 0.491 464 P HA 0.750 nan 4.420 nan 0.000 0.283 464 P C -1.387 176.127 177.300 0.357 0.000 1.271 464 P CA -0.682 62.390 63.100 -0.047 0.000 0.841 464 P CB 1.503 33.154 31.700 -0.082 0.000 1.122 465 F N -2.426 117.589 119.950 0.109 0.000 2.672 465 F HA 0.391 4.915 4.527 -0.005 0.000 0.311 465 F C -1.015 174.886 175.800 0.169 0.000 1.113 465 F CA -1.101 57.015 58.000 0.193 0.000 0.996 465 F CB 0.908 40.060 39.000 0.254 0.000 1.286 465 F HN 0.121 nan 8.300 nan 0.000 0.441 466 Q N 2.757 122.693 119.800 0.226 0.000 2.327 466 Q HA 0.229 4.566 4.340 -0.005 0.000 0.254 466 Q C -0.931 175.353 176.000 0.472 0.000 0.952 466 Q CA -0.102 55.801 55.803 0.167 0.000 0.884 466 Q CB 1.593 30.440 28.738 0.181 0.000 1.224 466 Q HN 0.814 nan 8.270 nan 0.000 0.422 467 F N 1.977 122.102 119.950 0.292 0.000 2.171 467 F HA 0.244 4.768 4.527 -0.005 0.000 0.220 467 F C 0.366 176.304 175.800 0.229 0.000 1.118 467 F CA -0.182 58.043 58.000 0.376 0.000 1.229 467 F CB 0.010 39.289 39.000 0.465 0.000 1.616 467 F HN 0.399 nan 8.300 nan 0.000 0.477 468 L N 1.267 122.509 121.223 0.031 0.000 2.865 468 L HA 0.337 4.674 4.340 -0.005 0.000 0.233 468 L C 0.906 177.755 176.870 -0.034 0.000 1.320 468 L CA 0.456 55.170 54.840 -0.211 0.000 1.225 468 L CB -0.103 41.708 42.059 -0.413 0.000 1.542 468 L HN 0.745 nan 8.230 nan 0.000 0.432 469 G N 0.266 109.080 108.800 0.023 0.000 2.205 469 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.261 469 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.261 469 G C 0.437 175.334 174.900 -0.004 0.000 0.980 469 G CA 0.103 45.210 45.100 0.013 0.000 0.632 469 G HN 0.485 nan 8.290 nan 0.000 0.533 470 R N -0.127 120.372 120.500 -0.003 0.000 2.902 470 R HA 0.729 5.066 4.340 -0.005 0.000 0.258 470 R C -0.931 175.054 176.300 -0.525 0.000 1.071 470 R CA -1.040 54.972 56.100 -0.148 0.000 1.024 470 R CB 1.269 31.539 30.300 -0.051 0.000 1.184 470 R HN 0.095 nan 8.270 nan 0.000 0.492 471 E N 2.099 121.943 120.200 -0.594 0.000 2.156 471 E HA 0.275 4.622 4.350 -0.005 0.000 0.279 471 E C -0.522 175.547 176.600 -0.884 0.000 0.965 471 E CA -0.311 55.696 56.400 -0.655 0.000 0.789 471 E CB 1.237 30.755 29.700 -0.304 0.000 1.098 471 E HN 0.489 nan 8.360 nan 0.000 0.397 472 H N 0.723 119.509 119.070 -0.474 0.000 2.906 472 H HA 0.509 5.062 4.556 -0.005 0.000 0.337 472 H C 0.058 175.027 175.328 -0.598 0.000 1.257 472 H CA -0.786 54.879 56.048 -0.638 0.000 1.192 472 H CB 1.752 30.907 29.762 -1.012 0.000 1.912 472 H HN 0.527 nan 8.280 nan 0.000 0.573 473 E N 0.259 120.292 120.200 -0.279 0.000 2.458 473 E HA 0.630 4.977 4.350 -0.005 0.000 0.278 473 E C -1.711 174.914 176.600 0.041 0.000 1.004 473 E CA -1.121 55.224 56.400 -0.091 0.000 0.823 473 E CB 2.609 32.196 29.700 -0.187 0.000 1.396 473 E HN 0.205 nan 8.360 nan 0.000 0.463 474 L N 0.520 121.725 121.223 -0.030 0.000 2.545 474 L HA 0.510 4.847 4.340 -0.005 0.000 0.258 474 L C -1.969 174.868 176.870 -0.054 0.000 0.942 474 L CA -0.562 54.280 54.840 0.003 0.000 0.855 474 L CB 2.409 44.528 42.059 0.099 0.000 1.374 474 L HN 0.627 nan 8.230 nan 0.000 0.411 475 V N 2.735 122.669 119.914 0.034 0.000 2.588 475 V HA 0.838 4.955 4.120 -0.005 0.000 0.304 475 V C -0.796 175.389 176.094 0.152 0.000 1.042 475 V CA -0.900 61.468 62.300 0.114 0.000 0.877 475 V CB 1.612 33.512 31.823 0.128 0.000 0.996 475 V HN 0.588 nan 8.190 nan 0.000 0.425 476 V N 3.273 123.285 119.914 0.163 0.000 2.638 476 V HA 1.019 5.136 4.120 -0.005 0.000 0.306 476 V C 0.167 176.227 176.094 -0.056 0.000 1.052 476 V CA 0.658 62.988 62.300 0.051 0.000 0.885 476 V CB 1.581 33.438 31.823 0.056 0.000 0.999 476 V HN 1.319 nan 8.190 nan 0.000 0.424 477 G N 2.931 111.439 108.800 -0.487 0.000 2.684 477 G HA2 0.685 4.642 3.960 -0.005 0.000 0.290 477 G HA3 0.685 4.642 3.960 -0.005 0.000 0.290 477 G C -1.162 173.250 174.900 -0.814 0.000 1.425 477 G CA -0.195 44.510 45.100 -0.658 0.000 0.822 477 G HN 0.890 nan 8.290 nan 0.000 0.482 478 T N -1.202 113.114 114.554 -0.397 0.000 2.894 478 T HA 0.744 5.091 4.350 -0.005 0.000 0.309 478 T C -0.568 174.125 174.700 -0.011 0.000 1.208 478 T CA 0.173 62.157 62.100 -0.194 0.000 1.016 478 T CB 1.502 70.322 68.868 -0.080 0.000 1.192 478 T HN 1.654 nan 8.240 nan 0.000 0.491 479 S N 1.609 117.343 115.700 0.058 0.000 2.618 479 S HA 0.927 5.394 4.470 -0.005 0.000 0.277 479 S C -1.254 173.378 174.600 0.052 0.000 1.138 479 S CA -0.633 57.628 58.200 0.102 0.000 0.844 479 S CB 1.748 65.044 63.200 0.160 0.000 1.127 479 S HN 1.369 nan 8.310 nan 0.000 0.474 480 A N 1.293 124.139 122.820 0.043 0.000 2.429 480 A HA 0.810 5.127 4.320 -0.005 0.000 0.289 480 A C -0.465 177.069 177.584 -0.084 0.000 1.043 480 A CA -0.422 51.584 52.037 -0.053 0.000 0.722 480 A CB 1.216 20.253 19.000 0.062 0.000 1.243 480 A HN 1.876 nan 8.150 nan 0.000 0.415 481 S N 0.947 116.474 115.700 -0.287 0.000 2.538 481 S HA 0.886 5.353 4.470 -0.005 0.000 0.288 481 S C -1.110 173.228 174.600 -0.436 0.000 1.108 481 S CA -0.555 57.534 58.200 -0.185 0.000 0.971 481 S CB 0.941 64.100 63.200 -0.068 0.000 1.041 481 S HN 0.524 nan 8.310 nan 0.000 0.483 482 F N 1.782 121.765 119.950 0.054 0.000 2.507 482 F HA 0.672 5.196 4.527 -0.006 0.000 0.328 482 F C 0.412 176.271 175.800 0.099 0.000 1.136 482 F CA -0.384 57.650 58.000 0.057 0.000 0.930 482 F CB 2.350 41.389 39.000 0.065 0.000 1.166 482 F HN 0.814 nan 8.300 nan 0.000 0.436 483 S N 1.649 117.507 115.700 0.264 0.000 2.536 483 S HA 0.527 4.994 4.470 -0.005 0.000 0.287 483 S C -1.545 173.329 174.600 0.456 0.000 1.101 483 S CA -0.690 57.703 58.200 0.322 0.000 0.950 483 S CB 1.659 65.027 63.200 0.279 0.000 1.056 483 S HN 0.846 nan 8.310 nan 0.000 0.481 484 H N 1.859 121.106 119.070 0.294 0.000 2.800 484 H HA 0.379 4.933 4.556 -0.003 0.000 0.322 484 H C -1.724 173.744 175.328 0.233 0.000 0.979 484 H CA -0.639 55.563 56.048 0.257 0.000 1.277 484 H CB 0.610 30.484 29.762 0.186 0.000 1.484 484 H HN 0.753 nan 8.280 nan 0.000 0.512 485 W N 5.856 127.193 121.300 0.061 0.000 2.351 485 W HA 0.352 5.008 4.660 -0.008 0.000 0.311 485 W C -1.188 175.243 176.519 -0.147 0.000 1.168 485 W CA -0.645 56.574 57.345 -0.209 0.000 1.200 485 W CB 0.800 29.940 29.460 -0.533 0.000 1.221 485 W HN 0.658 nan 8.180 nan 0.000 0.519 486 E N 2.974 123.108 120.200 -0.111 0.000 2.314 486 E HA 0.703 5.050 4.350 -0.005 0.000 0.272 486 E C -0.422 176.010 176.600 -0.281 0.000 0.884 486 E CA -0.805 55.420 56.400 -0.292 0.000 0.753 486 E CB 2.188 31.749 29.700 -0.231 0.000 1.213 486 E HN 0.595 nan 8.360 nan 0.000 0.432 487 G N 1.588 110.194 108.800 -0.323 0.000 2.576 487 G HA2 0.469 4.426 3.960 -0.005 0.000 0.290 487 G HA3 0.469 4.426 3.960 -0.005 0.000 0.290 487 G C -1.591 173.151 174.900 -0.264 0.000 1.442 487 G CA -0.772 44.193 45.100 -0.225 0.000 0.792 487 G HN 0.233 nan 8.290 nan 0.000 0.491 488 K N 0.315 120.571 120.400 -0.241 0.000 2.397 488 K HA 0.691 5.008 4.320 -0.005 0.000 0.253 488 K C -0.830 175.579 176.600 -0.318 0.000 0.932 488 K CA -0.641 55.366 56.287 -0.466 0.000 0.795 488 K CB 2.266 34.504 32.500 -0.437 0.000 1.159 488 K HN 0.467 nan 8.250 nan 0.000 0.424 489 S N 1.481 116.873 115.700 -0.513 0.000 2.568 489 S HA 0.537 5.004 4.470 -0.005 0.000 0.302 489 S C -1.286 172.828 174.600 -0.810 0.000 1.082 489 S CA -0.774 57.162 58.200 -0.441 0.000 1.009 489 S CB 0.709 63.828 63.200 -0.135 0.000 1.069 489 S HN 0.387 nan 8.310 nan 0.000 0.500 490 Y N 1.191 121.120 120.300 -0.619 0.000 2.338 490 Y HA 0.425 4.986 4.550 0.019 0.000 0.333 490 Y C -0.020 175.742 175.900 -0.231 0.000 0.968 490 Y CA -1.039 56.782 58.100 -0.465 0.000 1.123 490 Y CB 1.107 39.402 38.460 -0.275 0.000 1.165 490 Y HN 0.995 nan 8.280 nan 0.000 0.452 491 W N -0.066 121.251 121.300 0.029 0.000 2.355 491 W HA 0.368 5.028 4.660 -0.001 0.000 0.303 491 W C -0.749 175.821 176.519 0.085 0.000 0.939 491 W CA -0.413 56.973 57.345 0.067 0.000 1.377 491 W CB 0.081 29.563 29.460 0.036 0.000 1.048 491 W HN 0.154 nan 8.180 nan 0.000 0.542 492 N N 3.263 122.036 118.700 0.122 0.000 2.968 492 N HA 0.194 4.931 4.740 -0.005 0.000 0.271 492 N C -0.381 175.192 175.510 0.104 0.000 1.174 492 N CA 0.193 53.329 53.050 0.144 0.000 1.096 492 N CB 0.233 38.741 38.487 0.035 0.000 1.403 492 N HN 0.141 nan 8.380 nan 0.000 0.522 493 L N 1.431 122.723 121.223 0.114 0.000 2.380 493 L HA 0.306 4.643 4.340 -0.005 0.000 0.273 493 L C 0.837 177.719 176.870 0.019 0.000 1.138 493 L CA -0.490 54.360 54.840 0.017 0.000 0.832 493 L CB 0.566 42.598 42.059 -0.046 0.000 1.124 493 L HN 0.023 nan 8.230 nan 0.000 0.454 494 R N 2.941 123.423 120.500 -0.030 0.000 2.215 494 R HA 0.216 4.553 4.340 -0.005 0.000 0.336 494 R C -0.170 176.130 176.300 -0.001 0.000 0.996 494 R CA -0.603 55.491 56.100 -0.009 0.000 0.847 494 R CB 0.389 30.675 30.300 -0.024 0.000 1.127 494 R HN 0.655 nan 8.270 nan 0.000 0.465 495 N N 0.798 119.517 118.700 0.031 0.000 2.780 495 N HA -0.273 4.464 4.740 -0.005 0.000 0.248 495 N C -1.173 174.380 175.510 0.071 0.000 1.102 495 N CA 0.663 53.731 53.050 0.031 0.000 0.697 495 N CB -1.382 37.108 38.487 0.005 0.000 1.028 495 N HN 0.560 nan 8.380 nan 0.000 0.554 496 Y N 1.341 121.596 120.300 -0.075 0.000 2.323 496 Y HA 0.431 4.982 4.550 0.002 0.000 0.331 496 Y C -0.152 175.719 175.900 -0.049 0.000 1.092 496 Y CA -1.559 56.489 58.100 -0.087 0.000 1.150 496 Y CB 1.013 39.404 38.460 -0.115 0.000 1.200 496 Y HN 0.118 nan 8.280 nan 0.000 0.472 497 D N 4.631 124.707 120.400 -0.540 0.000 2.473 497 D HA 0.090 4.727 4.640 -0.005 0.000 0.226 497 D C 0.075 175.906 176.300 -0.782 0.000 1.089 497 D CA -0.474 53.243 54.000 -0.472 0.000 0.883 497 D CB 0.118 40.762 40.800 -0.259 0.000 1.029 497 D HN 0.661 nan 8.370 nan 0.000 0.517 498 N N 2.328 120.649 118.700 -0.631 0.000 2.434 498 N HA -0.062 4.675 4.740 -0.005 0.000 0.196 498 N C 0.066 175.418 175.510 -0.263 0.000 1.183 498 N CA -0.178 52.594 53.050 -0.464 0.000 0.849 498 N CB -0.241 38.179 38.487 -0.111 0.000 0.992 498 N HN 0.387 nan 8.380 nan 0.000 0.460 499 T N -2.225 112.179 114.554 -0.250 0.000 2.909 499 T HA 0.306 4.653 4.350 -0.005 0.000 0.289 499 T C -0.166 174.446 174.700 -0.147 0.000 1.005 499 T CA -0.448 61.516 62.100 -0.226 0.000 1.084 499 T CB 1.664 70.412 68.868 -0.199 0.000 0.975 499 T HN 0.065 nan 8.240 nan 0.000 0.509 500 T N 1.180 115.651 114.554 -0.137 0.000 2.841 500 T HA 0.331 4.678 4.350 -0.005 0.000 0.283 500 T C 1.003 175.704 174.700 0.002 0.000 1.000 500 T CA -0.605 61.494 62.100 -0.002 0.000 0.977 500 T CB 1.216 70.157 68.868 0.121 0.000 0.979 500 T HN 0.810 nan 8.240 nan 0.000 0.446 501 D N 2.643 123.072 120.400 0.048 0.000 2.137 501 D HA -0.054 4.583 4.640 -0.005 0.000 0.202 501 D C 0.236 176.594 176.300 0.098 0.000 0.970 501 D CA 0.515 54.545 54.000 0.049 0.000 0.837 501 D CB 0.135 40.959 40.800 0.040 0.000 0.981 501 D HN 0.440 nan 8.370 nan 0.000 0.475 502 D N -0.641 119.846 120.400 0.146 0.000 2.454 502 D HA 0.094 4.731 4.640 -0.005 0.000 0.225 502 D C -0.055 176.424 176.300 0.299 0.000 1.081 502 D CA -0.726 53.391 54.000 0.195 0.000 0.864 502 D CB 0.875 41.769 40.800 0.156 0.000 1.040 502 D HN -0.085 nan 8.370 nan 0.000 0.517 503 F N 3.763 123.817 119.950 0.173 0.000 2.118 503 F HA 0.031 4.555 4.527 -0.005 0.000 0.293 503 F C 1.913 177.931 175.800 0.363 0.000 1.102 503 F CA 0.800 58.944 58.000 0.241 0.000 1.247 503 F CB -0.032 39.056 39.000 0.148 0.000 1.017 503 F HN 0.370 nan 8.300 nan 0.000 0.475 504 I N 0.806 121.631 120.570 0.424 0.000 2.423 504 I HA -0.332 3.835 4.170 -0.005 0.000 0.254 504 I C 0.741 176.984 176.117 0.211 0.000 1.151 504 I CA 1.801 63.287 61.300 0.310 0.000 1.421 504 I CB -0.428 37.740 38.000 0.280 0.000 1.079 504 I HN 0.255 nan 8.210 nan 0.000 0.431 505 N N -0.791 118.017 118.700 0.179 0.000 2.234 505 N HA -0.005 4.732 4.740 -0.005 0.000 0.227 505 N C -0.340 175.215 175.510 0.074 0.000 1.151 505 N CA -0.327 52.789 53.050 0.110 0.000 0.865 505 N CB 0.113 38.649 38.487 0.080 0.000 1.066 505 N HN 0.295 nan 8.380 nan 0.000 0.515 506 W N 1.868 123.096 121.300 -0.120 0.000 2.484 506 W HA -0.149 4.506 4.660 -0.008 0.000 0.337 506 W C -0.047 176.308 176.519 -0.275 0.000 1.214 506 W CA 0.895 58.105 57.345 -0.223 0.000 1.296 506 W CB 0.566 29.814 29.460 -0.352 0.000 1.174 506 W HN 0.207 nan 8.180 nan 0.000 0.564 507 D N 2.448 122.275 120.400 -0.954 0.000 2.514 507 D HA 0.127 4.764 4.640 -0.005 0.000 0.225 507 D C 1.602 176.882 176.300 -1.700 0.000 1.159 507 D CA 0.782 54.235 54.000 -0.913 0.000 0.823 507 D CB 0.190 40.656 40.800 -0.557 0.000 1.097 507 D HN 0.697 nan 8.370 nan 0.000 0.519 508 G N 1.592 108.848 108.800 -2.574 0.000 2.184 508 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.264 508 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.264 508 G C 0.274 174.494 174.900 -1.135 0.000 0.975 508 G CA 0.382 44.267 45.100 -2.024 0.000 0.642 508 G HN 0.415 nan 8.290 nan 0.000 0.536 509 D N 0.702 120.550 120.400 -0.920 0.000 2.608 509 D HA 0.468 5.105 4.640 -0.005 0.000 0.224 509 D C 0.437 176.639 176.300 -0.163 0.000 1.123 509 D CA -0.186 53.576 54.000 -0.396 0.000 1.030 509 D CB -0.505 40.116 40.800 -0.298 0.000 1.093 509 D HN 0.488 nan 8.370 nan 0.000 0.497 510 I N 0.601 121.171 120.570 0.001 0.000 2.892 510 I HA 0.589 4.756 4.170 -0.005 0.000 0.306 510 I C 0.712 177.062 176.117 0.388 0.000 1.078 510 I CA -1.026 60.417 61.300 0.239 0.000 1.032 510 I CB 1.966 40.227 38.000 0.435 0.000 1.229 510 I HN 0.248 nan 8.210 nan 0.000 0.435 511 G N 3.134 112.130 108.800 0.326 0.000 2.634 511 G HA2 0.203 4.160 3.960 -0.005 0.000 0.255 511 G HA3 0.203 4.160 3.960 -0.005 0.000 0.255 511 G C -0.956 174.119 174.900 0.292 0.000 1.205 511 G CA -0.417 44.842 45.100 0.266 0.000 0.884 511 G HN 0.672 nan 8.290 nan 0.000 0.549 512 K N 0.941 121.194 120.400 -0.244 0.000 2.235 512 K HA 0.467 4.784 4.320 -0.005 0.000 0.266 512 K C -2.020 174.054 176.600 -0.876 0.000 0.980 512 K CA -1.582 54.105 56.287 -1.000 0.000 0.849 512 K CB 1.829 33.609 32.500 -1.200 0.000 1.098 512 K HN 0.329 nan 8.250 nan 0.000 0.445 513 P HA 0.165 nan 4.420 nan 0.000 0.293 513 P C -1.212 175.415 177.300 -1.121 0.000 1.304 513 P CA -0.391 61.905 63.100 -1.340 0.000 0.767 513 P CB 0.548 31.024 31.700 -2.039 0.000 1.247 514 D N -1.155 118.801 120.400 -0.740 0.000 2.329 514 D HA 0.143 4.780 4.640 -0.005 0.000 0.232 514 D C 0.208 176.229 176.300 -0.465 0.000 1.088 514 D CA -0.499 53.187 54.000 -0.523 0.000 0.835 514 D CB 0.104 40.751 40.800 -0.256 0.000 1.078 514 D HN 0.250 nan 8.370 nan 0.000 0.495 515 W N 3.670 124.840 121.300 -0.217 0.000 2.699 515 W HA 0.199 4.827 4.660 -0.054 0.000 0.249 515 W C 1.817 178.327 176.519 -0.015 0.000 1.280 515 W CA 0.393 57.621 57.345 -0.196 0.000 1.345 515 W CB -0.120 29.060 29.460 -0.468 0.000 1.128 515 W HN 0.752 nan 8.180 nan 0.000 0.642 516 G N 0.640 109.505 108.800 0.109 0.000 2.552 516 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.265 516 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.265 516 G C 0.158 175.178 174.900 0.199 0.000 1.234 516 G CA 0.415 45.575 45.100 0.100 0.000 0.944 516 G HN 0.270 nan 8.290 nan 0.000 0.568 517 T N -0.710 113.898 114.554 0.091 0.000 2.952 517 T HA 0.702 5.049 4.350 -0.005 0.000 0.286 517 T C -2.849 171.670 174.700 -0.301 0.000 1.024 517 T CA -1.221 60.894 62.100 0.024 0.000 1.029 517 T CB 2.074 70.935 68.868 -0.011 0.000 1.094 517 T HN 0.563 nan 8.240 nan 0.000 0.515 518 P HA 0.195 nan 4.420 nan 0.000 0.264 518 P C 0.413 177.244 177.300 -0.781 0.000 1.193 518 P CA -0.014 62.413 63.100 -1.122 0.000 0.763 518 P CB 0.361 31.457 31.700 -1.006 0.000 0.810 519 S N 1.045 116.135 115.700 -1.016 0.000 2.489 519 S HA -0.055 4.412 4.470 -0.005 0.000 0.228 519 S C 0.610 174.759 174.600 -0.751 0.000 0.995 519 S CA 0.596 58.179 58.200 -1.028 0.000 0.934 519 S CB -0.177 61.708 63.200 -2.191 0.000 0.771 519 S HN 0.613 nan 8.310 nan 0.000 0.522 520 Q N -0.664 118.707 119.800 -0.716 0.000 2.503 520 Q HA 0.334 4.671 4.340 -0.005 0.000 0.268 520 Q C -2.291 173.420 176.000 -0.481 0.000 0.982 520 Q CA -0.642 54.934 55.803 -0.378 0.000 0.907 520 Q CB 0.871 29.454 28.738 -0.259 0.000 1.467 520 Q HN 0.208 nan 8.270 nan 0.000 0.394 521 Y N 2.625 122.802 120.300 -0.206 0.000 2.341 521 Y HA 0.478 5.025 4.550 -0.004 0.000 0.337 521 Y C 0.205 175.978 175.900 -0.212 0.000 1.014 521 Y CA -0.869 57.110 58.100 -0.202 0.000 1.111 521 Y CB 1.213 39.576 38.460 -0.162 0.000 1.194 521 Y HN 0.425 nan 8.280 nan 0.000 0.462 522 I N 2.658 123.102 120.570 -0.210 0.000 2.440 522 I HA 0.249 4.416 4.170 -0.005 0.000 0.294 522 I C -0.618 175.316 176.117 -0.306 0.000 0.995 522 I CA -0.333 60.714 61.300 -0.422 0.000 1.306 522 I CB 1.442 38.850 38.000 -0.987 0.000 1.407 522 I HN 0.664 nan 8.210 nan 0.000 0.501 523 D N 3.570 123.850 120.400 -0.201 0.000 2.365 523 D HA 0.347 4.984 4.640 -0.005 0.000 0.235 523 D C -1.515 174.832 176.300 0.079 0.000 1.368 523 D CA -0.175 53.820 54.000 -0.008 0.000 1.001 523 D CB 1.043 41.890 40.800 0.077 0.000 1.364 523 D HN 0.423 nan 8.370 nan 0.000 0.577 524 D N 2.014 122.529 120.400 0.191 0.000 2.649 524 D HA 0.454 5.091 4.640 -0.005 0.000 0.249 524 D C -1.006 175.544 176.300 0.416 0.000 1.112 524 D CA -0.463 53.734 54.000 0.328 0.000 0.850 524 D CB 1.312 42.422 40.800 0.516 0.000 1.399 524 D HN 0.079 nan 8.370 nan 0.000 0.503 525 K N 1.675 122.256 120.400 0.301 0.000 2.345 525 K HA 0.595 4.912 4.320 -0.005 0.000 0.255 525 K C -0.952 175.768 176.600 0.200 0.000 0.934 525 K CA -0.752 55.679 56.287 0.241 0.000 0.801 525 K CB 2.218 34.744 32.500 0.044 0.000 1.137 525 K HN 0.255 nan 8.250 nan 0.000 0.424 526 T N 2.250 116.905 114.554 0.168 0.000 2.856 526 T HA 0.394 4.741 4.350 -0.005 0.000 0.283 526 T C -0.863 173.731 174.700 -0.176 0.000 1.008 526 T CA -0.736 61.304 62.100 -0.099 0.000 0.997 526 T CB 1.176 69.887 68.868 -0.262 0.000 0.992 526 T HN 0.317 nan 8.240 nan 0.000 0.454 527 R N 2.601 122.898 120.500 -0.339 0.000 2.514 527 R HA 0.312 4.649 4.340 -0.005 0.000 0.296 527 R C -1.550 174.483 176.300 -0.445 0.000 1.012 527 R CA -0.487 55.384 56.100 -0.383 0.000 0.897 527 R CB 1.624 31.788 30.300 -0.226 0.000 1.184 527 R HN 0.608 nan 8.270 nan 0.000 0.440 528 Q N 5.105 124.654 119.800 -0.418 0.000 2.340 528 Q HA 0.467 4.804 4.340 -0.005 0.000 0.268 528 Q C -1.179 174.703 176.000 -0.196 0.000 1.031 528 Q CA -0.763 54.902 55.803 -0.230 0.000 0.804 528 Q CB 2.059 30.720 28.738 -0.129 0.000 1.286 528 Q HN 0.571 nan 8.270 nan 0.000 0.448 529 L N 1.821 122.996 121.223 -0.080 0.000 2.356 529 L HA 0.753 5.090 4.340 -0.005 0.000 0.277 529 L C 0.131 177.023 176.870 0.037 0.000 0.996 529 L CA -0.846 53.971 54.840 -0.038 0.000 0.822 529 L CB 2.145 44.191 42.059 -0.023 0.000 1.256 529 L HN 0.647 nan 8.230 nan 0.000 0.413 530 G N 1.077 109.911 108.800 0.057 0.000 2.519 530 G HA2 0.741 4.698 3.960 -0.005 0.000 0.307 530 G HA3 0.741 4.698 3.960 -0.005 0.000 0.307 530 G C -1.267 173.688 174.900 0.091 0.000 1.266 530 G CA -0.387 44.776 45.100 0.105 0.000 0.970 530 G HN 0.474 nan 8.290 nan 0.000 0.481 531 S N -0.540 115.215 115.700 0.093 0.000 2.548 531 S HA 0.811 5.278 4.470 -0.005 0.000 0.286 531 S C -1.298 173.356 174.600 0.090 0.000 1.098 531 S CA -0.630 57.566 58.200 -0.006 0.000 0.930 531 S CB 1.430 64.626 63.200 -0.006 0.000 1.070 531 S HN 0.875 nan 8.310 nan 0.000 0.480 532 Y N -0.808 119.516 120.300 0.041 0.000 2.597 532 Y HA 0.829 5.376 4.550 -0.005 0.000 0.340 532 Y C -0.992 174.925 175.900 0.029 0.000 1.097 532 Y CA -1.422 56.689 58.100 0.019 0.000 1.037 532 Y CB 1.594 40.030 38.460 -0.039 0.000 1.305 532 Y HN 0.657 nan 8.280 nan 0.000 0.463 533 M N 2.496 122.245 119.600 0.248 0.000 2.277 533 M HA 0.592 5.069 4.480 -0.005 0.000 0.282 533 M C -2.082 174.303 176.300 0.142 0.000 1.074 533 M CA -0.109 55.292 55.300 0.169 0.000 0.954 533 M CB 2.299 34.975 32.600 0.126 0.000 1.672 533 M HN 0.901 nan 8.290 nan 0.000 0.471 534 T N 3.044 117.660 114.554 0.103 0.000 2.861 534 T HA 0.851 5.198 4.350 -0.005 0.000 0.287 534 T C -0.959 173.762 174.700 0.036 0.000 1.003 534 T CA -0.694 61.448 62.100 0.071 0.000 0.977 534 T CB 1.735 70.605 68.868 0.004 0.000 0.996 534 T HN 0.706 nan 8.240 nan 0.000 0.448 535 A N 2.666 125.493 122.820 0.012 0.000 2.330 535 A HA 0.811 5.128 4.320 -0.005 0.000 0.327 535 A C -0.210 177.183 177.584 -0.318 0.000 1.155 535 A CA -0.880 51.050 52.037 -0.178 0.000 0.803 535 A CB 1.018 19.840 19.000 -0.296 0.000 1.208 535 A HN 0.785 nan 8.150 nan 0.000 0.477 536 R N 2.452 122.681 120.500 -0.451 0.000 2.337 536 R HA 0.533 4.870 4.340 -0.005 0.000 0.319 536 R C -1.952 174.083 176.300 -0.443 0.000 0.954 536 R CA -0.312 55.439 56.100 -0.581 0.000 0.840 536 R CB 0.421 30.323 30.300 -0.663 0.000 1.164 536 R HN 0.555 nan 8.270 nan 0.000 0.472 537 F N 2.778 122.621 119.950 -0.178 0.000 2.404 537 F HA 0.256 4.780 4.527 -0.005 0.000 0.354 537 F C 0.944 176.766 175.800 0.036 0.000 1.122 537 F CA -0.632 57.304 58.000 -0.106 0.000 1.080 537 F CB 1.424 40.313 39.000 -0.186 0.000 1.131 537 F HN 0.422 nan 8.300 nan 0.000 0.471 538 N N 3.987 122.968 118.700 0.468 0.000 2.807 538 N HA 0.108 4.845 4.740 -0.005 0.000 0.259 538 N C 0.828 176.497 175.510 0.265 0.000 1.149 538 N CA -0.112 53.082 53.050 0.240 0.000 1.042 538 N CB 0.601 39.139 38.487 0.085 0.000 1.367 538 N HN 0.443 nan 8.380 nan 0.000 0.516 539 V N 1.621 121.654 119.914 0.198 0.000 2.216 539 V HA -0.155 3.962 4.120 -0.005 0.000 0.243 539 V C 1.679 177.838 176.094 0.110 0.000 1.044 539 V CA 1.978 64.364 62.300 0.142 0.000 0.995 539 V CB -0.825 31.055 31.823 0.095 0.000 0.633 539 V HN 0.728 nan 8.190 nan 0.000 0.446 540 T N -3.054 111.558 114.554 0.096 0.000 2.819 540 T HA 0.245 4.592 4.350 -0.005 0.000 0.271 540 T C 0.595 175.325 174.700 0.049 0.000 0.986 540 T CA -0.269 61.873 62.100 0.069 0.000 0.989 540 T CB 1.140 70.054 68.868 0.078 0.000 1.396 540 T HN 0.205 nan 8.240 nan 0.000 0.597 541 D N 0.580 120.994 120.400 0.024 0.000 2.348 541 D HA 0.004 4.641 4.640 -0.005 0.000 0.216 541 D C 0.577 176.863 176.300 -0.024 0.000 0.970 541 D CA 0.835 54.834 54.000 -0.002 0.000 0.889 541 D CB 0.040 40.832 40.800 -0.013 0.000 0.912 541 D HN 0.582 nan 8.370 nan 0.000 0.524 542 D N -0.151 120.234 120.400 -0.026 0.000 2.474 542 D HA 0.054 4.691 4.640 -0.005 0.000 0.213 542 D C 0.401 176.685 176.300 -0.026 0.000 1.120 542 D CA -0.259 53.670 54.000 -0.119 0.000 0.836 542 D CB 0.894 41.472 40.800 -0.370 0.000 1.019 542 D HN 0.078 nan 8.370 nan 0.000 0.507 543 L N 1.737 123.023 121.223 0.104 0.000 2.325 543 L HA 0.426 4.763 4.340 -0.005 0.000 0.281 543 L C -1.131 175.835 176.870 0.160 0.000 1.004 543 L CA -0.540 54.421 54.840 0.201 0.000 0.823 543 L CB 1.332 43.551 42.059 0.267 0.000 1.236 543 L HN -0.235 nan 8.230 nan 0.000 0.415 544 N N 5.074 123.881 118.700 0.179 0.000 2.372 544 N HA 0.448 5.185 4.740 -0.005 0.000 0.285 544 N C -1.507 174.128 175.510 0.208 0.000 1.008 544 N CA -0.522 52.618 53.050 0.150 0.000 0.880 544 N CB 2.675 41.216 38.487 0.090 0.000 1.239 544 N HN 0.435 nan 8.380 nan 0.000 0.484 545 L N 2.597 123.920 121.223 0.166 0.000 2.322 545 L HA 0.594 4.931 4.340 -0.005 0.000 0.281 545 L C -1.455 175.536 176.870 0.202 0.000 1.014 545 L CA -0.452 54.540 54.840 0.253 0.000 0.815 545 L CB 0.740 42.944 42.059 0.242 0.000 1.247 545 L HN 0.342 nan 8.230 nan 0.000 0.421 546 F N 5.674 125.767 119.950 0.238 0.000 2.426 546 F HA 0.608 5.132 4.527 -0.005 0.000 0.348 546 F C -0.484 175.495 175.800 0.298 0.000 1.124 546 F CA -0.364 57.795 58.000 0.265 0.000 1.008 546 F CB 1.426 40.618 39.000 0.320 0.000 1.139 546 F HN 0.199 nan 8.300 nan 0.000 0.452 547 L N 3.750 125.242 121.223 0.449 0.000 2.441 547 L HA 0.841 5.178 4.340 -0.005 0.000 0.270 547 L C -0.086 176.993 176.870 0.348 0.000 0.973 547 L CA -0.393 54.685 54.840 0.397 0.000 0.842 547 L CB 1.703 43.988 42.059 0.377 0.000 1.239 547 L HN 0.792 nan 8.230 nan 0.000 0.406 548 G N 1.382 110.404 108.800 0.370 0.000 2.554 548 G HA2 0.791 4.748 3.960 -0.005 0.000 0.306 548 G HA3 0.791 4.748 3.960 -0.005 0.000 0.306 548 G C -1.185 173.853 174.900 0.229 0.000 1.320 548 G CA 0.046 45.306 45.100 0.267 0.000 0.800 548 G HN 0.845 nan 8.290 nan 0.000 0.481 549 G N -1.341 107.533 108.800 0.124 0.000 2.340 549 G HA2 0.613 4.570 3.960 -0.005 0.000 0.299 549 G HA3 0.613 4.570 3.960 -0.005 0.000 0.299 549 G C -1.815 173.077 174.900 -0.013 0.000 1.291 549 G CA -0.499 44.543 45.100 -0.096 0.000 0.841 549 G HN 0.711 nan 8.290 nan 0.000 0.500 550 R N -0.431 119.987 120.500 -0.137 0.000 2.538 550 R HA 0.607 4.944 4.340 -0.005 0.000 0.292 550 R C -1.243 175.103 176.300 0.077 0.000 1.008 550 R CA -0.617 55.509 56.100 0.044 0.000 0.896 550 R CB 2.127 32.429 30.300 0.005 0.000 1.187 550 R HN 0.815 nan 8.270 nan 0.000 0.440 551 V N 5.247 125.282 119.914 0.203 0.000 2.567 551 V HA 0.642 4.759 4.120 -0.005 0.000 0.289 551 V C -1.077 175.123 176.094 0.176 0.000 1.049 551 V CA -0.107 62.333 62.300 0.234 0.000 0.969 551 V CB 1.668 33.646 31.823 0.258 0.000 0.995 551 V HN 0.552 nan 8.190 nan 0.000 0.471 552 V N 5.976 126.008 119.914 0.196 0.000 2.760 552 V HA 0.534 4.651 4.120 -0.005 0.000 0.309 552 V C -1.075 175.150 176.094 0.218 0.000 1.077 552 V CA -0.608 61.815 62.300 0.205 0.000 0.910 552 V CB 1.945 33.938 31.823 0.283 0.000 1.008 552 V HN 1.019 nan 8.190 nan 0.000 0.424 553 D N 2.944 123.451 120.400 0.179 0.000 2.593 553 D HA 0.344 4.981 4.640 -0.005 0.000 0.251 553 D C -1.980 174.433 176.300 0.188 0.000 1.140 553 D CA -0.254 53.846 54.000 0.166 0.000 0.855 553 D CB 1.992 42.850 40.800 0.097 0.000 1.267 553 D HN 0.493 nan 8.370 nan 0.000 0.532 554 Y N 3.520 123.862 120.300 0.070 0.000 2.346 554 Y HA 0.370 4.917 4.550 -0.005 0.000 0.332 554 Y C -0.921 175.004 175.900 0.042 0.000 0.985 554 Y CA -0.886 57.239 58.100 0.042 0.000 1.112 554 Y CB 1.251 39.763 38.460 0.088 0.000 1.170 554 Y HN 0.417 nan 8.280 nan 0.000 0.447 555 R N 5.674 126.068 120.500 -0.176 0.000 2.513 555 R HA 0.735 5.072 4.340 -0.005 0.000 0.301 555 R C -2.350 173.863 176.300 -0.144 0.000 0.968 555 R CA -0.771 55.293 56.100 -0.060 0.000 0.872 555 R CB 1.788 32.081 30.300 -0.012 0.000 1.177 555 R HN 0.525 nan 8.270 nan 0.000 0.444 556 V N 3.921 123.830 119.914 -0.009 0.000 2.487 556 V HA 0.621 4.738 4.120 -0.005 0.000 0.298 556 V C -1.297 174.852 176.094 0.091 0.000 1.028 556 V CA 0.016 62.336 62.300 0.032 0.000 0.860 556 V CB 1.997 33.870 31.823 0.083 0.000 0.991 556 V HN 0.944 nan 8.190 nan 0.000 0.427 557 T N 4.599 119.214 114.554 0.102 0.000 2.906 557 T HA 0.947 5.295 4.350 -0.005 0.000 0.295 557 T C 0.099 174.866 174.700 0.111 0.000 1.075 557 T CA 0.496 62.651 62.100 0.091 0.000 1.005 557 T CB 1.532 70.437 68.868 0.062 0.000 1.136 557 T HN 1.799 nan 8.240 nan 0.000 0.498 558 G N 0.674 109.527 108.800 0.089 0.000 2.250 558 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.189 558 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.189 558 G C 0.285 175.235 174.900 0.084 0.000 1.298 558 G CA -0.323 44.831 45.100 0.090 0.000 1.246 558 G HN 0.670 nan 8.290 nan 0.000 0.513 559 L N 1.662 122.937 121.223 0.086 0.000 2.478 559 L HA 0.173 4.510 4.340 -0.005 0.000 0.223 559 L C 0.745 177.675 176.870 0.100 0.000 1.140 559 L CA 0.569 55.455 54.840 0.077 0.000 0.842 559 L CB -0.653 41.440 42.059 0.057 0.000 0.953 559 L HN 0.321 nan 8.230 nan 0.000 0.452 560 N N -0.102 118.673 118.700 0.126 0.000 2.485 560 N HA 0.366 5.103 4.740 -0.005 0.000 0.280 560 N C -2.356 173.221 175.510 0.112 0.000 1.205 560 N CA -1.564 51.567 53.050 0.135 0.000 0.959 560 N CB 0.197 38.790 38.487 0.177 0.000 1.206 560 N HN -0.224 nan 8.380 nan 0.000 0.545 561 P HA 0.078 nan 4.420 nan 0.000 0.267 561 P C -0.385 176.969 177.300 0.091 0.000 1.205 561 P CA 0.171 63.323 63.100 0.088 0.000 0.765 561 P CB -0.016 31.733 31.700 0.082 0.000 0.828 562 T N 3.805 118.408 114.554 0.081 0.000 2.777 562 T HA -0.039 4.308 4.350 -0.005 0.000 0.273 562 T C 0.608 175.362 174.700 0.089 0.000 1.016 562 T CA 0.821 62.970 62.100 0.082 0.000 1.156 562 T CB -0.554 68.354 68.868 0.067 0.000 1.019 562 T HN 0.191 nan 8.240 nan 0.000 0.503 563 I N 4.403 125.036 120.570 0.105 0.000 2.339 563 I HA 0.448 4.615 4.170 -0.005 0.000 0.290 563 I C 0.520 176.721 176.117 0.140 0.000 0.994 563 I CA -0.515 60.858 61.300 0.122 0.000 1.191 563 I CB 0.998 39.087 38.000 0.148 0.000 1.343 563 I HN 0.271 nan 8.210 nan 0.000 0.458 564 R N 5.154 125.728 120.500 0.124 0.000 2.686 564 R HA 0.553 4.890 4.340 -0.005 0.000 0.283 564 R C -1.375 174.998 176.300 0.122 0.000 0.978 564 R CA -0.717 55.458 56.100 0.125 0.000 0.897 564 R CB 2.307 32.658 30.300 0.085 0.000 1.192 564 R HN 0.479 nan 8.270 nan 0.000 0.457 565 E N 1.228 121.519 120.200 0.152 0.000 2.274 565 E HA 0.321 4.668 4.350 -0.005 0.000 0.269 565 E C -1.151 175.522 176.600 0.121 0.000 0.891 565 E CA -0.424 56.042 56.400 0.111 0.000 0.784 565 E CB 2.427 32.212 29.700 0.142 0.000 1.225 565 E HN 0.377 nan 8.360 nan 0.000 0.412 566 S N -0.187 115.555 115.700 0.070 0.000 2.537 566 S HA 0.562 5.029 4.470 -0.005 0.000 0.301 566 S C 0.770 175.406 174.600 0.060 0.000 1.092 566 S CA -0.003 58.240 58.200 0.072 0.000 1.048 566 S CB 1.611 64.843 63.200 0.052 0.000 1.053 566 S HN 0.764 nan 8.310 nan 0.000 0.501 567 G N 2.546 111.395 108.800 0.080 0.000 2.380 567 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.298 567 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.298 567 G C 0.095 175.050 174.900 0.090 0.000 0.989 567 G CA 0.310 45.461 45.100 0.085 0.000 0.836 567 G HN 0.564 nan 8.290 nan 0.000 0.511 568 R N -0.884 119.662 120.500 0.076 0.000 2.449 568 R HA 0.281 4.618 4.340 -0.005 0.000 0.296 568 R C -0.231 176.180 176.300 0.185 0.000 1.047 568 R CA -0.329 55.784 56.100 0.021 0.000 1.018 568 R CB 0.418 30.571 30.300 -0.246 0.000 0.962 568 R HN 0.221 nan 8.270 nan 0.000 0.428 569 F N 4.476 124.436 119.950 0.017 0.000 2.415 569 F HA 0.403 4.928 4.527 -0.005 0.000 0.348 569 F C -0.230 175.624 175.800 0.090 0.000 1.119 569 F CA -0.948 57.092 58.000 0.067 0.000 1.069 569 F CB 0.749 39.779 39.000 0.051 0.000 1.124 569 F HN 0.342 nan 8.300 nan 0.000 0.472 570 I N 9.006 129.235 120.570 -0.567 0.000 2.359 570 I HA 0.299 4.466 4.170 -0.005 0.000 0.284 570 I C -2.192 173.448 176.117 -0.794 0.000 1.018 570 I CA -2.092 58.939 61.300 -0.449 0.000 1.173 570 I CB 1.454 39.338 38.000 -0.194 0.000 1.326 570 I HN 0.418 nan 8.210 nan 0.000 0.462 571 P HA 0.091 nan 4.420 nan 0.000 0.274 571 P C -1.500 175.760 177.300 -0.067 0.000 1.237 571 P CA -0.114 62.812 63.100 -0.288 0.000 0.793 571 P CB 1.095 32.889 31.700 0.158 0.000 0.977 572 Y N 0.853 121.123 120.300 -0.051 0.000 2.330 572 Y HA 0.417 4.964 4.550 -0.005 0.000 0.324 572 Y C -1.640 174.330 175.900 0.117 0.000 1.093 572 Y CA -0.594 57.492 58.100 -0.024 0.000 1.103 572 Y CB 1.486 39.911 38.460 -0.057 0.000 1.183 572 Y HN 0.073 nan 8.280 nan 0.000 0.433 573 V N 5.548 125.354 119.914 -0.180 0.000 2.482 573 V HA 0.883 5.000 4.120 -0.005 0.000 0.295 573 V C -0.111 175.882 176.094 -0.170 0.000 1.026 573 V CA -0.255 62.046 62.300 0.002 0.000 0.856 573 V CB 1.494 33.408 31.823 0.152 0.000 1.001 573 V HN 0.956 nan 8.190 nan 0.000 0.424 574 G N 2.766 111.571 108.800 0.009 0.000 2.619 574 G HA2 0.896 4.853 3.960 -0.005 0.000 0.296 574 G HA3 0.896 4.853 3.960 -0.005 0.000 0.296 574 G C -1.268 173.798 174.900 0.276 0.000 1.334 574 G CA -0.294 44.817 45.100 0.018 0.000 0.934 574 G HN 1.165 nan 8.290 nan 0.000 0.476 575 A N -0.033 122.940 122.820 0.254 0.000 2.520 575 A HA 0.754 5.071 4.320 -0.005 0.000 0.298 575 A C -1.479 176.299 177.584 0.324 0.000 1.051 575 A CA -0.545 51.680 52.037 0.312 0.000 0.690 575 A CB 2.168 21.302 19.000 0.223 0.000 1.281 575 A HN 1.298 nan 8.150 nan 0.000 0.402 576 V N 2.707 122.826 119.914 0.343 0.000 2.409 576 V HA 0.327 4.444 4.120 -0.005 0.000 0.290 576 V C -1.426 174.844 176.094 0.294 0.000 1.017 576 V CA -0.351 62.139 62.300 0.317 0.000 0.841 576 V CB 1.194 33.187 31.823 0.284 0.000 1.003 576 V HN 0.811 nan 8.190 nan 0.000 0.426 577 Y N 4.098 124.487 120.300 0.148 0.000 2.335 577 Y HA 0.490 5.037 4.550 -0.005 0.000 0.339 577 Y C 0.262 176.222 175.900 0.100 0.000 0.987 577 Y CA -1.076 57.088 58.100 0.107 0.000 1.140 577 Y CB 0.918 39.429 38.460 0.086 0.000 1.173 577 Y HN 0.639 nan 8.280 nan 0.000 0.486 578 D N 6.442 126.610 120.400 -0.387 0.000 2.350 578 D HA 0.149 4.786 4.640 -0.005 0.000 0.249 578 D C 0.591 176.626 176.300 -0.442 0.000 1.119 578 D CA 0.180 53.995 54.000 -0.307 0.000 0.886 578 D CB 1.716 42.388 40.800 -0.213 0.000 1.195 578 D HN 0.692 nan 8.370 nan 0.000 0.437 579 L N 1.364 122.506 121.223 -0.134 0.000 2.435 579 L HA 0.105 4.442 4.340 -0.005 0.000 0.195 579 L C 1.066 177.929 176.870 -0.012 0.000 1.072 579 L CA 0.353 55.174 54.840 -0.032 0.000 0.833 579 L CB 0.050 42.171 42.059 0.104 0.000 1.081 579 L HN 0.435 nan 8.230 nan 0.000 0.485 580 N N -2.138 116.571 118.700 0.015 0.000 3.343 580 N HA 0.107 4.844 4.740 -0.005 0.000 0.330 580 N C -0.278 175.202 175.510 -0.050 0.000 1.560 580 N CA -0.574 52.472 53.050 -0.006 0.000 0.752 580 N CB 0.523 39.032 38.487 0.038 0.000 1.863 580 N HN -0.271 nan 8.380 nan 0.000 0.636 581 D N 0.192 120.559 120.400 -0.055 0.000 2.203 581 D HA -0.105 4.532 4.640 -0.005 0.000 0.199 581 D C 1.150 177.354 176.300 -0.159 0.000 0.997 581 D CA 1.833 55.782 54.000 -0.086 0.000 0.863 581 D CB -0.100 40.661 40.800 -0.065 0.000 0.928 581 D HN 0.513 nan 8.370 nan 0.000 0.458 582 T N -1.457 112.969 114.554 -0.214 0.000 3.046 582 T HA 0.057 4.404 4.350 -0.005 0.000 0.242 582 T C 0.063 174.377 174.700 -0.643 0.000 1.018 582 T CA 0.215 62.011 62.100 -0.508 0.000 1.131 582 T CB 0.301 68.776 68.868 -0.655 0.000 0.904 582 T HN -0.022 nan 8.240 nan 0.000 0.459 583 Y N 1.216 121.449 120.300 -0.111 0.000 2.409 583 Y HA 0.640 5.187 4.550 -0.005 0.000 0.339 583 Y C 0.164 176.046 175.900 -0.029 0.000 1.033 583 Y CA -1.000 57.062 58.100 -0.063 0.000 1.094 583 Y CB 1.656 40.107 38.460 -0.015 0.000 1.210 583 Y HN -0.070 nan 8.280 nan 0.000 0.456 584 S N 1.722 117.527 115.700 0.174 0.000 2.542 584 S HA 0.725 5.192 4.470 -0.005 0.000 0.293 584 S C -0.817 173.930 174.600 0.244 0.000 1.089 584 S CA -0.889 57.407 58.200 0.160 0.000 0.961 584 S CB 1.691 64.958 63.200 0.113 0.000 1.062 584 S HN 0.534 nan 8.310 nan 0.000 0.483 585 V N 1.052 121.118 119.914 0.254 0.000 2.881 585 V HA 0.984 5.101 4.120 -0.005 0.000 0.316 585 V C -1.193 175.079 176.094 0.297 0.000 1.070 585 V CA -0.730 61.709 62.300 0.233 0.000 0.976 585 V CB 1.127 33.035 31.823 0.141 0.000 1.038 585 V HN 1.001 nan 8.190 nan 0.000 0.446 586 Y N 0.428 120.803 120.300 0.126 0.000 2.624 586 Y HA 0.948 5.495 4.550 -0.005 0.000 0.334 586 Y C -0.832 175.121 175.900 0.088 0.000 1.155 586 Y CA -0.731 57.434 58.100 0.108 0.000 1.046 586 Y CB 1.171 39.680 38.460 0.083 0.000 1.316 586 Y HN 1.323 nan 8.280 nan 0.000 0.457 587 A N 1.846 124.748 122.820 0.137 0.000 2.517 587 A HA 0.814 5.131 4.320 -0.005 0.000 0.297 587 A C -1.225 176.439 177.584 0.133 0.000 1.050 587 A CA -0.099 51.969 52.037 0.052 0.000 0.694 587 A CB 1.221 20.242 19.000 0.036 0.000 1.277 587 A HN 1.695 nan 8.150 nan 0.000 0.400 588 S N 0.679 116.438 115.700 0.098 0.000 2.564 588 S HA 0.759 5.226 4.470 -0.005 0.000 0.274 588 S C -1.250 173.340 174.600 -0.018 0.000 1.124 588 S CA -0.621 57.563 58.200 -0.026 0.000 0.869 588 S CB 1.562 64.675 63.200 -0.145 0.000 1.105 588 S HN 1.661 nan 8.310 nan 0.000 0.472 589 Y N 1.859 122.012 120.300 -0.245 0.000 2.326 589 Y HA 0.638 5.185 4.550 -0.005 0.000 0.331 589 Y C -0.532 175.150 175.900 -0.363 0.000 0.962 589 Y CA -0.139 57.781 58.100 -0.300 0.000 1.167 589 Y CB 1.510 39.858 38.460 -0.185 0.000 1.148 589 Y HN 1.102 nan 8.280 nan 0.000 0.463 590 T N 2.064 116.138 114.554 -0.800 0.000 2.906 590 T HA 0.642 4.989 4.350 -0.005 0.000 0.295 590 T C -1.508 172.800 174.700 -0.655 0.000 1.075 590 T CA -0.753 60.969 62.100 -0.630 0.000 1.005 590 T CB 2.458 71.111 68.868 -0.358 0.000 1.136 590 T HN 0.621 nan 8.240 nan 0.000 0.498 591 D N -0.450 119.686 120.400 -0.440 0.000 2.552 591 D HA 0.791 5.428 4.640 -0.005 0.000 0.239 591 D C -1.357 174.807 176.300 -0.227 0.000 1.139 591 D CA -0.694 53.094 54.000 -0.353 0.000 0.914 591 D CB 1.956 42.556 40.800 -0.333 0.000 1.461 591 D HN 0.838 nan 8.370 nan 0.000 0.462 592 I N 1.434 121.908 120.570 -0.159 0.000 2.739 592 I HA 0.397 4.564 4.170 -0.005 0.000 0.295 592 I C -1.862 174.227 176.117 -0.046 0.000 1.677 592 I CA -0.714 60.494 61.300 -0.153 0.000 0.976 592 I CB 1.299 39.150 38.000 -0.249 0.000 1.430 592 I HN 0.552 nan 8.210 nan 0.000 0.525 593 F N 5.217 125.048 119.950 -0.198 0.000 2.668 593 F HA 0.854 5.378 4.527 -0.005 0.000 0.309 593 F C -1.549 174.110 175.800 -0.236 0.000 1.117 593 F CA -1.017 56.867 58.000 -0.192 0.000 0.951 593 F CB 1.705 40.611 39.000 -0.158 0.000 1.323 593 F HN 0.323 nan 8.300 nan 0.000 0.451 594 M N 3.761 123.273 119.600 -0.146 0.000 2.213 594 M HA 0.618 5.095 4.480 -0.005 0.000 0.286 594 M C -3.095 173.132 176.300 -0.122 0.000 1.008 594 M CA -2.711 52.408 55.300 -0.300 0.000 0.937 594 M CB 2.150 34.605 32.600 -0.242 0.000 1.600 594 M HN 0.334 nan 8.290 nan 0.000 0.450 595 P HA 0.100 nan 4.420 nan 0.000 0.266 595 P C -1.273 175.989 177.300 -0.064 0.000 1.195 595 P CA 0.033 63.085 63.100 -0.079 0.000 0.768 595 P CB 0.436 32.090 31.700 -0.078 0.000 0.838 596 Q N 2.046 121.833 119.800 -0.022 0.000 2.373 596 Q HA 0.085 4.422 4.340 -0.005 0.000 0.255 596 Q C -0.043 175.894 176.000 -0.105 0.000 0.980 596 Q CA 0.061 55.852 55.803 -0.020 0.000 0.882 596 Q CB 0.227 28.973 28.738 0.012 0.000 1.249 596 Q HN 0.390 nan 8.270 nan 0.000 0.438 597 D N 0.312 120.552 120.400 -0.268 0.000 2.419 597 D HA -0.093 4.544 4.640 -0.005 0.000 0.236 597 D C 0.466 176.273 176.300 -0.823 0.000 1.165 597 D CA 0.362 53.874 54.000 -0.813 0.000 0.882 597 D CB 0.994 40.652 40.800 -1.902 0.000 1.201 597 D HN 0.607 nan 8.370 nan 0.000 0.443 598 S N 1.151 116.474 115.700 -0.629 0.000 2.562 598 S HA -0.061 4.406 4.470 -0.005 0.000 0.221 598 S C 1.241 175.827 174.600 -0.023 0.000 0.975 598 S CA -0.034 58.085 58.200 -0.136 0.000 0.918 598 S CB -0.191 63.084 63.200 0.124 0.000 0.772 598 S HN 0.603 nan 8.310 nan 0.000 0.531 599 W N -0.628 120.600 121.300 -0.119 0.000 3.290 599 W HA 0.459 5.117 4.660 -0.003 0.000 0.287 599 W C -0.496 176.043 176.519 0.034 0.000 1.288 599 W CA -0.783 56.537 57.345 -0.042 0.000 1.725 599 W CB -0.530 28.897 29.460 -0.056 0.000 1.103 599 W HN 0.082 nan 8.180 nan 0.000 0.670 600 Y N 3.791 123.904 120.300 -0.312 0.000 2.667 600 Y HA 0.347 4.894 4.550 -0.004 0.000 0.340 600 Y C 0.588 176.488 175.900 0.002 0.000 1.303 600 Y CA -1.311 56.612 58.100 -0.293 0.000 1.769 600 Y CB -0.852 37.309 38.460 -0.498 0.000 1.804 600 Y HN -0.004 nan 8.280 nan 0.000 0.451 601 R N 0.356 121.070 120.500 0.356 0.000 2.758 601 R HA 0.465 4.802 4.340 -0.005 0.000 0.265 601 R C -0.511 175.903 176.300 0.190 0.000 1.016 601 R CA -1.052 55.181 56.100 0.222 0.000 1.040 601 R CB 1.066 31.474 30.300 0.180 0.000 1.152 601 R HN 0.284 nan 8.270 nan 0.000 0.503 602 D N -0.763 119.672 120.400 0.058 0.000 2.494 602 D HA 0.153 4.790 4.640 -0.005 0.000 0.259 602 D C 0.500 176.680 176.300 -0.200 0.000 1.109 602 D CA -0.842 53.127 54.000 -0.051 0.000 1.040 602 D CB 0.524 41.297 40.800 -0.044 0.000 1.175 602 D HN 0.243 nan 8.370 nan 0.000 0.584 603 S N -0.875 114.603 115.700 -0.369 0.000 2.441 603 S HA -0.236 4.231 4.470 -0.005 0.000 0.249 603 S C 1.637 176.048 174.600 -0.316 0.000 1.097 603 S CA 2.028 59.891 58.200 -0.561 0.000 1.080 603 S CB -0.472 62.536 63.200 -0.320 0.000 0.914 603 S HN 0.536 nan 8.310 nan 0.000 0.464 604 S N 0.247 115.855 115.700 -0.154 0.000 2.556 604 S HA 0.195 4.662 4.470 -0.005 0.000 0.216 604 S C 0.551 175.132 174.600 -0.031 0.000 0.970 604 S CA -0.050 58.110 58.200 -0.067 0.000 0.912 604 S CB -0.034 63.144 63.200 -0.037 0.000 0.790 604 S HN 0.569 nan 8.310 nan 0.000 0.504 605 N N 1.626 120.305 118.700 -0.035 0.000 2.783 605 N HA -0.148 4.589 4.740 -0.005 0.000 0.247 605 N C -0.887 174.644 175.510 0.035 0.000 1.089 605 N CA 0.744 53.806 53.050 0.021 0.000 0.690 605 N CB -1.183 37.328 38.487 0.041 0.000 0.991 605 N HN 0.430 nan 8.380 nan 0.000 0.552 606 K N 0.154 120.569 120.400 0.025 0.000 2.259 606 K HA 0.440 4.757 4.320 -0.005 0.000 0.252 606 K C -0.116 176.513 176.600 0.049 0.000 0.936 606 K CA -0.966 55.341 56.287 0.034 0.000 0.810 606 K CB 1.662 34.173 32.500 0.019 0.000 1.143 606 K HN 0.107 nan 8.250 nan 0.000 0.427 607 L N 3.505 124.761 121.223 0.054 0.000 2.456 607 L HA 0.137 4.474 4.340 -0.005 0.000 0.272 607 L C -0.499 176.396 176.870 0.042 0.000 1.189 607 L CA 0.225 55.100 54.840 0.059 0.000 0.846 607 L CB 0.311 42.400 42.059 0.050 0.000 1.111 607 L HN 0.491 nan 8.230 nan 0.000 0.475 608 L N 3.386 124.635 121.223 0.044 0.000 2.467 608 L HA 0.082 4.419 4.340 -0.005 0.000 0.270 608 L C 0.712 177.582 176.870 0.000 0.000 1.205 608 L CA -0.161 54.688 54.840 0.015 0.000 0.828 608 L CB 0.271 42.324 42.059 -0.009 0.000 1.101 608 L HN 0.665 nan 8.230 nan 0.000 0.479 609 E N 2.813 123.007 120.200 -0.010 0.000 2.436 609 E HA 0.031 4.378 4.350 -0.005 0.000 0.262 609 E C -2.239 174.346 176.600 -0.025 0.000 1.063 609 E CA -1.027 55.361 56.400 -0.021 0.000 0.944 609 E CB 0.426 30.110 29.700 -0.027 0.000 0.950 609 E HN 0.259 nan 8.360 nan 0.000 0.444 610 P HA -0.101 nan 4.420 nan 0.000 0.264 610 P C -0.868 176.434 177.300 0.004 0.000 1.183 610 P CA 0.248 63.352 63.100 0.007 0.000 0.763 610 P CB 0.390 32.124 31.700 0.057 0.000 0.807 611 D N 2.884 123.277 120.400 -0.012 0.000 2.434 611 D HA 0.016 4.653 4.640 -0.005 0.000 0.252 611 D C -0.194 176.098 176.300 -0.013 0.000 1.185 611 D CA 0.824 54.805 54.000 -0.032 0.000 0.886 611 D CB 0.178 40.940 40.800 -0.063 0.000 1.148 611 D HN 0.318 nan 8.370 nan 0.000 0.483 612 E N 1.539 121.728 120.200 -0.017 0.000 2.356 612 E HA 0.701 5.048 4.350 -0.005 0.000 0.275 612 E C -1.069 175.502 176.600 -0.049 0.000 0.904 612 E CA -1.033 55.367 56.400 0.000 0.000 0.757 612 E CB 1.754 31.467 29.700 0.022 0.000 1.232 612 E HN 0.462 nan 8.360 nan 0.000 0.442 613 G N 1.792 110.540 108.800 -0.087 0.000 2.720 613 G HA2 0.450 4.407 3.960 -0.005 0.000 0.295 613 G HA3 0.450 4.407 3.960 -0.005 0.000 0.295 613 G C -1.763 173.046 174.900 -0.153 0.000 1.437 613 G CA -0.622 44.416 45.100 -0.102 0.000 0.886 613 G HN 0.290 nan 8.290 nan 0.000 0.509 614 Q N 0.026 119.746 119.800 -0.134 0.000 2.337 614 Q HA 0.461 4.798 4.340 -0.005 0.000 0.266 614 Q C -0.393 175.393 176.000 -0.358 0.000 1.023 614 Q CA -0.749 54.840 55.803 -0.357 0.000 0.829 614 Q CB 2.242 30.725 28.738 -0.426 0.000 1.306 614 Q HN 0.629 nan 8.270 nan 0.000 0.449 615 N N 1.163 119.599 118.700 -0.440 0.000 2.419 615 N HA 0.362 5.099 4.740 -0.005 0.000 0.277 615 N C -1.601 173.683 175.510 -0.376 0.000 1.006 615 N CA -0.277 52.614 53.050 -0.266 0.000 0.923 615 N CB 0.570 38.941 38.487 -0.194 0.000 1.140 615 N HN 0.421 nan 8.380 nan 0.000 0.488 616 Y N 1.506 121.816 120.300 0.016 0.000 2.328 616 Y HA 0.337 4.884 4.550 -0.005 0.000 0.337 616 Y C -0.046 175.904 175.900 0.083 0.000 0.966 616 Y CA -0.731 57.402 58.100 0.055 0.000 1.136 616 Y CB 1.449 39.929 38.460 0.033 0.000 1.170 616 Y HN 0.496 nan 8.280 nan 0.000 0.470 617 E N 4.101 124.424 120.200 0.205 0.000 2.275 617 E HA 0.589 4.936 4.350 -0.005 0.000 0.270 617 E C -1.894 174.759 176.600 0.088 0.000 0.882 617 E CA -0.587 55.919 56.400 0.177 0.000 0.758 617 E CB 1.749 31.556 29.700 0.178 0.000 1.195 617 E HN 0.671 nan 8.360 nan 0.000 0.419 618 I N 3.272 123.866 120.570 0.040 0.000 2.730 618 I HA 0.822 4.989 4.170 -0.005 0.000 0.298 618 I C -0.508 175.421 176.117 -0.313 0.000 1.089 618 I CA -0.383 60.819 61.300 -0.164 0.000 1.041 618 I CB 1.907 39.889 38.000 -0.029 0.000 1.235 618 I HN 0.757 nan 8.210 nan 0.000 0.423 619 G N 6.293 114.666 108.800 -0.712 0.000 2.495 619 G HA2 0.447 4.404 3.960 -0.005 0.000 0.294 619 G HA3 0.447 4.404 3.960 -0.005 0.000 0.294 619 G C -2.291 172.459 174.900 -0.250 0.000 1.397 619 G CA -0.533 44.286 45.100 -0.468 0.000 0.790 619 G HN 0.603 nan 8.290 nan 0.000 0.486 620 I N -0.212 120.414 120.570 0.094 0.000 2.545 620 I HA 0.689 4.856 4.170 -0.005 0.000 0.292 620 I C -0.985 175.330 176.117 0.330 0.000 1.040 620 I CA -0.966 60.464 61.300 0.216 0.000 1.068 620 I CB 1.863 39.932 38.000 0.115 0.000 1.251 620 I HN 0.403 nan 8.210 nan 0.000 0.424 621 K N 4.848 125.453 120.400 0.343 0.000 2.324 621 K HA 0.696 5.013 4.320 -0.005 0.000 0.253 621 K C -0.625 176.086 176.600 0.186 0.000 0.932 621 K CA -0.676 55.758 56.287 0.244 0.000 0.799 621 K CB 2.193 34.782 32.500 0.148 0.000 1.154 621 K HN 0.747 nan 8.250 nan 0.000 0.425 622 G N 1.218 110.073 108.800 0.090 0.000 2.482 622 G HA2 0.393 4.350 3.960 -0.005 0.000 0.317 622 G HA3 0.393 4.350 3.960 -0.005 0.000 0.317 622 G C -1.474 173.124 174.900 -0.503 0.000 1.241 622 G CA -0.308 44.583 45.100 -0.349 0.000 0.967 622 G HN 0.559 nan 8.290 nan 0.000 0.482 623 E N 0.700 120.417 120.200 -0.805 0.000 2.218 623 E HA 0.522 4.869 4.350 -0.005 0.000 0.263 623 E C -1.322 174.856 176.600 -0.702 0.000 0.879 623 E CA -0.631 55.453 56.400 -0.527 0.000 0.762 623 E CB 1.305 30.837 29.700 -0.280 0.000 1.166 623 E HN 0.461 nan 8.360 nan 0.000 0.415 624 Y N 2.536 122.776 120.300 -0.101 0.000 2.587 624 Y HA 0.400 4.947 4.550 -0.005 0.000 0.337 624 Y C 0.604 176.474 175.900 -0.050 0.000 1.065 624 Y CA -1.341 56.708 58.100 -0.084 0.000 1.126 624 Y CB 0.979 39.394 38.460 -0.076 0.000 1.279 624 Y HN 0.493 nan 8.280 nan 0.000 0.489 625 L N 1.470 122.768 121.223 0.126 0.000 3.742 625 L HA -0.313 4.024 4.340 -0.005 0.000 0.431 625 L C -0.194 176.704 176.870 0.046 0.000 1.220 625 L CA 1.105 55.989 54.840 0.074 0.000 0.863 625 L CB -1.380 40.722 42.059 0.072 0.000 1.751 625 L HN 0.880 nan 8.230 nan 0.000 0.922 626 D N 0.212 120.625 120.400 0.021 0.000 2.746 626 D HA -0.162 4.475 4.640 -0.005 0.000 0.236 626 D C 1.230 177.536 176.300 0.011 0.000 1.129 626 D CA 2.036 56.041 54.000 0.009 0.000 0.691 626 D CB -0.999 39.815 40.800 0.023 0.000 1.077 626 D HN 1.023 nan 8.370 nan 0.000 0.432 627 G N -0.262 108.541 108.800 0.005 0.000 2.162 627 G HA2 -0.433 3.524 3.960 -0.005 0.000 0.260 627 G HA3 -0.433 3.524 3.960 -0.005 0.000 0.260 627 G C 1.097 176.017 174.900 0.033 0.000 0.976 627 G CA 0.745 45.851 45.100 0.010 0.000 0.655 627 G HN 0.563 nan 8.290 nan 0.000 0.533 628 R N -1.177 119.349 120.500 0.044 0.000 2.280 628 R HA 0.416 4.753 4.340 -0.005 0.000 0.207 628 R C 0.686 177.015 176.300 0.049 0.000 1.043 628 R CA 1.033 57.160 56.100 0.044 0.000 1.006 628 R CB 0.080 30.405 30.300 0.041 0.000 0.885 628 R HN 0.492 nan 8.270 nan 0.000 0.467 629 L N -0.292 120.981 121.223 0.083 0.000 2.482 629 L HA 0.390 4.727 4.340 -0.005 0.000 0.263 629 L C -1.818 175.175 176.870 0.205 0.000 0.957 629 L CA -0.531 54.376 54.840 0.111 0.000 0.836 629 L CB 2.298 44.404 42.059 0.078 0.000 1.324 629 L HN -0.124 nan 8.230 nan 0.000 0.406 630 N N 1.242 120.040 118.700 0.164 0.000 2.258 630 N HA 0.848 5.585 4.740 -0.005 0.000 0.299 630 N C -1.514 174.113 175.510 0.194 0.000 1.047 630 N CA -0.540 52.601 53.050 0.151 0.000 0.814 630 N CB 2.273 40.803 38.487 0.071 0.000 1.413 630 N HN 0.706 nan 8.380 nan 0.000 0.478 631 T N -1.665 113.033 114.554 0.241 0.000 2.909 631 T HA 0.824 5.171 4.350 -0.005 0.000 0.299 631 T C -0.921 173.906 174.700 0.212 0.000 1.073 631 T CA -0.839 61.409 62.100 0.246 0.000 0.999 631 T CB 1.333 70.423 68.868 0.370 0.000 1.098 631 T HN 0.389 nan 8.240 nan 0.000 0.477 632 S N 1.784 117.600 115.700 0.194 0.000 2.540 632 S HA 0.765 5.232 4.470 -0.005 0.000 0.275 632 S C -1.478 173.249 174.600 0.211 0.000 1.123 632 S CA -0.978 57.346 58.200 0.208 0.000 0.907 632 S CB 1.754 65.057 63.200 0.171 0.000 1.081 632 S HN 1.106 nan 8.310 nan 0.000 0.476 633 L N 1.722 123.081 121.223 0.226 0.000 2.439 633 L HA 0.927 5.264 4.340 -0.005 0.000 0.270 633 L C -0.830 176.178 176.870 0.230 0.000 0.972 633 L CA -0.413 54.551 54.840 0.208 0.000 0.836 633 L CB 1.361 43.504 42.059 0.140 0.000 1.255 633 L HN 1.196 nan 8.230 nan 0.000 0.404 634 A N 4.073 127.064 122.820 0.285 0.000 2.414 634 A HA 0.675 4.992 4.320 -0.005 0.000 0.306 634 A C -2.101 175.704 177.584 0.369 0.000 1.054 634 A CA -0.474 51.746 52.037 0.305 0.000 0.724 634 A CB 1.099 20.319 19.000 0.367 0.000 1.267 634 A HN 0.714 nan 8.150 nan 0.000 0.418 635 Y N 2.322 122.727 120.300 0.175 0.000 2.341 635 Y HA 0.675 5.223 4.550 -0.005 0.000 0.337 635 Y C -1.030 174.969 175.900 0.166 0.000 1.014 635 Y CA -1.259 56.909 58.100 0.113 0.000 1.111 635 Y CB 1.154 39.626 38.460 0.021 0.000 1.194 635 Y HN 0.729 nan 8.280 nan 0.000 0.462 636 F N 2.543 122.070 119.950 -0.706 0.000 2.601 636 F HA 0.727 5.251 4.527 -0.005 0.000 0.309 636 F C -1.533 173.989 175.800 -0.463 0.000 1.089 636 F CA -1.204 56.568 58.000 -0.380 0.000 0.940 636 F CB 1.711 40.626 39.000 -0.141 0.000 1.273 636 F HN 0.445 nan 8.300 nan 0.000 0.450 637 E N 2.612 122.848 120.200 0.060 0.000 2.272 637 E HA 0.663 5.010 4.350 -0.005 0.000 0.269 637 E C -1.708 175.118 176.600 0.378 0.000 0.877 637 E CA -0.845 55.663 56.400 0.180 0.000 0.755 637 E CB 2.551 32.406 29.700 0.260 0.000 1.192 637 E HN 0.772 nan 8.360 nan 0.000 0.422 638 I N 3.623 124.437 120.570 0.406 0.000 2.418 638 I HA 0.252 4.419 4.170 -0.005 0.000 0.287 638 I C -0.700 175.715 176.117 0.497 0.000 1.008 638 I CA -0.525 60.991 61.300 0.360 0.000 1.104 638 I CB 1.230 39.409 38.000 0.298 0.000 1.264 638 I HN 0.476 nan 8.210 nan 0.000 0.438 639 H N 5.767 124.968 119.070 0.217 0.000 2.556 639 H HA 0.274 4.827 4.556 -0.005 0.000 0.310 639 H C -0.610 174.787 175.328 0.114 0.000 1.057 639 H CA -0.597 55.566 56.048 0.192 0.000 1.264 639 H CB 1.618 31.537 29.762 0.261 0.000 1.404 639 H HN 0.534 nan 8.280 nan 0.000 0.462 640 E N 4.126 124.454 120.200 0.213 0.000 2.216 640 E HA 0.089 4.436 4.350 -0.005 0.000 0.279 640 E C -0.581 176.078 176.600 0.099 0.000 0.997 640 E CA -0.816 55.661 56.400 0.128 0.000 0.817 640 E CB 0.969 30.779 29.700 0.183 0.000 1.096 640 E HN 0.660 nan 8.360 nan 0.000 0.393 641 E N 3.675 123.913 120.200 0.063 0.000 2.336 641 E HA 0.267 4.614 4.350 -0.005 0.000 0.267 641 E C -0.554 176.055 176.600 0.015 0.000 0.906 641 E CA -1.045 55.382 56.400 0.044 0.000 0.781 641 E CB 0.802 30.533 29.700 0.051 0.000 1.261 641 E HN 0.588 nan 8.360 nan 0.000 0.436 642 N N 0.857 119.559 118.700 0.003 0.000 2.714 642 N HA -0.218 4.519 4.740 -0.005 0.000 0.253 642 N C -0.510 174.974 175.510 -0.043 0.000 1.024 642 N CA 0.930 53.967 53.050 -0.021 0.000 0.726 642 N CB -1.042 37.430 38.487 -0.025 0.000 0.908 642 N HN 0.614 nan 8.380 nan 0.000 0.542 643 R N 0.311 120.793 120.500 -0.030 0.000 2.216 643 R HA 0.502 4.839 4.340 -0.005 0.000 0.332 643 R C 0.418 176.652 176.300 -0.110 0.000 1.056 643 R CA -0.153 55.918 56.100 -0.048 0.000 0.901 643 R CB 0.568 30.880 30.300 0.020 0.000 1.039 643 R HN 0.202 nan 8.270 nan 0.000 0.456 644 A N 4.067 126.729 122.820 -0.264 0.000 2.603 644 A HA -0.052 4.265 4.320 -0.005 0.000 0.235 644 A C -0.129 177.367 177.584 -0.146 0.000 1.035 644 A CA 0.722 52.512 52.037 -0.410 0.000 0.755 644 A CB 0.157 18.446 19.000 -1.185 0.000 0.954 644 A HN 0.864 nan 8.150 nan 0.000 0.511 645 E N 1.602 121.832 120.200 0.049 0.000 2.367 645 E HA 0.092 4.439 4.350 -0.005 0.000 0.292 645 E C 0.565 177.287 176.600 0.204 0.000 0.900 645 E CA -0.398 56.084 56.400 0.137 0.000 0.807 645 E CB 0.953 30.681 29.700 0.048 0.000 1.337 645 E HN 0.920 nan 8.360 nan 0.000 0.394 646 E N 2.153 122.503 120.200 0.250 0.000 2.755 646 E HA -0.361 3.986 4.350 -0.005 0.000 0.241 646 E C -0.343 176.068 176.600 -0.316 0.000 0.977 646 E CA 2.599 58.943 56.400 -0.093 0.000 1.398 646 E CB -0.080 29.624 29.700 0.007 0.000 1.343 646 E HN 0.767 nan 8.360 nan 0.000 0.482 647 D N -2.338 117.973 120.400 -0.149 0.000 3.114 647 D HA -0.115 4.522 4.640 -0.005 0.000 0.253 647 D C 0.307 176.530 176.300 -0.127 0.000 1.046 647 D CA 0.928 54.851 54.000 -0.129 0.000 0.897 647 D CB -1.163 39.555 40.800 -0.136 0.000 1.018 647 D HN 0.374 nan 8.370 nan 0.000 0.425 648 A N 2.091 124.863 122.820 -0.081 0.000 1.865 648 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 648 A C 2.598 180.157 177.584 -0.042 0.000 1.191 648 A CA 1.646 53.648 52.037 -0.059 0.000 0.623 648 A CB -0.499 18.482 19.000 -0.033 0.000 0.826 648 A HN 0.552 nan 8.150 nan 0.000 0.444 649 L N -2.231 118.982 121.223 -0.017 0.000 2.013 649 L HA -0.250 4.087 4.340 -0.005 0.000 0.212 649 L C 2.623 179.494 176.870 0.003 0.000 1.073 649 L CA 2.203 57.041 54.840 -0.004 0.000 0.753 649 L CB -0.662 41.403 42.059 0.011 0.000 0.890 649 L HN 0.629 nan 8.230 nan 0.000 0.432 650 Y N 1.461 121.711 120.300 -0.083 0.000 2.070 650 Y HA -0.281 4.266 4.550 -0.005 0.000 0.279 650 Y C 2.519 178.362 175.900 -0.096 0.000 1.134 650 Y CA 1.958 60.006 58.100 -0.087 0.000 1.113 650 Y CB -0.352 38.045 38.460 -0.106 0.000 0.981 650 Y HN 0.230 nan 8.280 nan 0.000 0.487 651 N N -0.228 118.402 118.700 -0.117 0.000 2.430 651 N HA -0.168 4.569 4.740 -0.005 0.000 0.186 651 N C 1.977 177.407 175.510 -0.133 0.000 1.032 651 N CA 1.193 54.135 53.050 -0.179 0.000 0.893 651 N CB -0.564 37.759 38.487 -0.274 0.000 0.957 651 N HN 0.301 nan 8.380 nan 0.000 0.442 652 S N 0.135 115.764 115.700 -0.118 0.000 2.392 652 S HA -0.171 4.296 4.470 -0.005 0.000 0.232 652 S C 0.844 175.369 174.600 -0.126 0.000 1.041 652 S CA 1.415 59.558 58.200 -0.094 0.000 1.026 652 S CB 0.019 63.172 63.200 -0.078 0.000 0.845 652 S HN 0.423 nan 8.310 nan 0.000 0.465 653 K N 0.221 120.488 120.400 -0.221 0.000 2.659 653 K HA 0.263 4.580 4.320 -0.005 0.000 0.308 653 K C -3.355 172.995 176.600 -0.417 0.000 1.342 653 K CA -1.181 54.973 56.287 -0.222 0.000 1.052 653 K CB 0.705 33.120 32.500 -0.142 0.000 1.416 653 K HN -0.129 nan 8.250 nan 0.000 0.524 654 P HA 0.095 nan 4.420 nan 0.000 0.266 654 P C -0.303 176.802 177.300 -0.325 0.000 1.193 654 P CA -0.021 62.635 63.100 -0.740 0.000 0.770 654 P CB 1.008 32.528 31.700 -0.299 0.000 0.836 655 T N -1.291 113.175 114.554 -0.147 0.000 3.123 655 T HA 0.060 4.407 4.350 -0.005 0.000 0.259 655 T C 0.206 174.992 174.700 0.143 0.000 0.871 655 T CA 0.030 62.143 62.100 0.022 0.000 0.857 655 T CB -0.159 68.721 68.868 0.019 0.000 1.267 655 T HN 0.335 nan 8.240 nan 0.000 0.556 656 N N 2.727 121.600 118.700 0.289 0.000 2.414 656 N HA 0.266 5.003 4.740 -0.005 0.000 0.256 656 N C -2.234 173.382 175.510 0.178 0.000 1.029 656 N CA -2.068 51.104 53.050 0.204 0.000 0.948 656 N CB 1.930 40.524 38.487 0.179 0.000 1.102 656 N HN -0.053 nan 8.380 nan 0.000 0.496 657 P HA -0.017 nan 4.420 nan 0.000 0.220 657 P C 0.814 178.174 177.300 0.100 0.000 1.148 657 P CA 0.818 63.972 63.100 0.090 0.000 0.803 657 P CB 0.231 31.969 31.700 0.063 0.000 0.782 658 A N -0.637 122.242 122.820 0.099 0.000 1.873 658 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 658 A C 1.095 178.749 177.584 0.116 0.000 1.193 658 A CA 1.565 53.658 52.037 0.093 0.000 0.629 658 A CB -1.367 17.678 19.000 0.075 0.000 0.826 658 A HN 0.174 nan 8.150 nan 0.000 0.447 659 I N -4.502 116.156 120.570 0.146 0.000 2.982 659 I HA 0.590 4.757 4.170 -0.005 0.000 0.312 659 I C 0.916 177.191 176.117 0.264 0.000 1.041 659 I CA 0.010 61.420 61.300 0.184 0.000 1.053 659 I CB 1.771 39.852 38.000 0.136 0.000 1.248 659 I HN -0.060 nan 8.210 nan 0.000 0.471 660 T N -0.130 114.594 114.554 0.284 0.000 3.073 660 T HA 0.239 4.586 4.350 -0.005 0.000 0.264 660 T C -1.325 173.570 174.700 0.325 0.000 0.893 660 T CA 0.189 62.437 62.100 0.246 0.000 0.863 660 T CB 0.069 69.034 68.868 0.163 0.000 1.247 660 T HN 0.502 nan 8.240 nan 0.000 0.546 661 Y N 1.637 122.045 120.300 0.180 0.000 2.278 661 Y HA 0.630 5.178 4.550 -0.004 0.000 0.328 661 Y C -0.800 175.114 175.900 0.023 0.000 1.166 661 Y CA -1.006 57.149 58.100 0.091 0.000 1.211 661 Y CB 0.611 39.100 38.460 0.047 0.000 1.167 661 Y HN 0.188 nan 8.280 nan 0.000 0.434 662 A N 4.132 126.828 122.820 -0.207 0.000 2.311 662 A HA 0.828 5.145 4.320 -0.005 0.000 0.334 662 A C -1.750 175.538 177.584 -0.493 0.000 1.139 662 A CA -0.342 51.570 52.037 -0.207 0.000 0.830 662 A CB 0.800 19.578 19.000 -0.370 0.000 1.234 662 A HN 0.673 nan 8.150 nan 0.000 0.483 663 Y N -0.162 120.129 120.300 -0.015 0.000 2.654 663 Y HA 0.691 5.238 4.550 -0.005 0.000 0.327 663 Y C 0.315 176.180 175.900 -0.059 0.000 1.122 663 Y CA -0.595 57.493 58.100 -0.020 0.000 1.227 663 Y CB 1.614 40.108 38.460 0.057 0.000 1.370 663 Y HN 0.633 nan 8.280 nan 0.000 0.528 664 K N -0.222 120.249 120.400 0.119 0.000 2.507 664 K HA 0.556 4.873 4.320 -0.005 0.000 0.251 664 K C -0.855 175.759 176.600 0.023 0.000 0.943 664 K CA -0.580 55.726 56.287 0.032 0.000 0.794 664 K CB 1.475 33.976 32.500 0.003 0.000 1.188 664 K HN 0.879 nan 8.250 nan 0.000 0.428 665 G N 5.632 114.433 108.800 0.002 0.000 2.457 665 G HA2 0.396 4.353 3.960 -0.005 0.000 0.316 665 G HA3 0.396 4.353 3.960 -0.005 0.000 0.316 665 G C 0.108 175.002 174.900 -0.010 0.000 1.030 665 G CA -0.483 44.607 45.100 -0.018 0.000 1.073 665 G HN 0.631 nan 8.290 nan 0.000 0.430 666 I N -1.178 119.386 120.570 -0.010 0.000 3.474 666 I HA 0.746 4.913 4.170 -0.005 0.000 0.294 666 I C -0.222 175.900 176.117 0.009 0.000 1.185 666 I CA -1.466 59.834 61.300 -0.000 0.000 1.003 666 I CB 1.733 39.734 38.000 0.001 0.000 1.327 666 I HN 0.068 nan 8.210 nan 0.000 0.541 667 K N 0.938 121.346 120.400 0.012 0.000 2.208 667 K HA 0.833 5.150 4.320 -0.005 0.000 0.247 667 K C -1.048 175.566 176.600 0.023 0.000 0.953 667 K CA -0.894 55.407 56.287 0.023 0.000 0.837 667 K CB 2.114 34.622 32.500 0.014 0.000 1.131 667 K HN 0.832 nan 8.250 nan 0.000 0.431 668 A N 1.645 124.493 122.820 0.047 0.000 2.566 668 A HA 0.640 4.957 4.320 -0.005 0.000 0.292 668 A C -1.584 176.032 177.584 0.054 0.000 1.112 668 A CA -0.706 51.356 52.037 0.043 0.000 0.707 668 A CB 1.808 20.847 19.000 0.065 0.000 1.302 668 A HN 0.618 nan 8.150 nan 0.000 0.409 669 K N 0.451 120.865 120.400 0.023 0.000 2.482 669 K HA 0.602 4.919 4.320 -0.005 0.000 0.251 669 K C -1.447 175.186 176.600 0.055 0.000 0.936 669 K CA -0.231 56.072 56.287 0.026 0.000 0.791 669 K CB 2.114 34.557 32.500 -0.094 0.000 1.213 669 K HN 0.687 nan 8.250 nan 0.000 0.428 670 T N 3.569 118.208 114.554 0.142 0.000 2.794 670 T HA 0.380 4.727 4.350 -0.005 0.000 0.280 670 T C -0.977 173.771 174.700 0.080 0.000 0.987 670 T CA -0.540 61.623 62.100 0.106 0.000 0.993 670 T CB 0.983 69.972 68.868 0.202 0.000 0.939 670 T HN 0.390 nan 8.240 nan 0.000 0.449 671 K N 1.670 122.054 120.400 -0.027 0.000 2.345 671 K HA 0.760 5.077 4.320 -0.005 0.000 0.255 671 K C -0.006 176.412 176.600 -0.304 0.000 0.934 671 K CA -0.711 55.500 56.287 -0.127 0.000 0.801 671 K CB 2.193 34.718 32.500 0.042 0.000 1.137 671 K HN 0.808 nan 8.250 nan 0.000 0.424 672 G N 1.337 109.674 108.800 -0.771 0.000 2.430 672 G HA2 0.439 4.396 3.960 -0.005 0.000 0.300 672 G HA3 0.439 4.396 3.960 -0.005 0.000 0.300 672 G C -2.203 172.058 174.900 -1.066 0.000 1.330 672 G CA -0.747 43.906 45.100 -0.746 0.000 0.813 672 G HN 0.507 nan 8.290 nan 0.000 0.487 673 Y N -1.642 118.483 120.300 -0.292 0.000 2.615 673 Y HA 0.891 5.438 4.550 -0.005 0.000 0.341 673 Y C -0.802 175.307 175.900 0.349 0.000 1.089 673 Y CA -1.388 56.731 58.100 0.032 0.000 1.049 673 Y CB 2.134 40.708 38.460 0.190 0.000 1.296 673 Y HN 0.734 nan 8.280 nan 0.000 0.470 674 E N 1.146 121.686 120.200 0.566 0.000 2.321 674 E HA 0.770 5.117 4.350 -0.005 0.000 0.278 674 E C -1.893 174.932 176.600 0.375 0.000 0.902 674 E CA -1.007 55.651 56.400 0.431 0.000 0.758 674 E CB 2.080 31.979 29.700 0.332 0.000 1.213 674 E HN 1.066 nan 8.360 nan 0.000 0.426 675 A N 3.903 126.927 122.820 0.339 0.000 2.365 675 A HA 0.743 5.060 4.320 -0.005 0.000 0.318 675 A C -1.030 176.673 177.584 0.199 0.000 1.091 675 A CA -0.537 51.651 52.037 0.251 0.000 0.763 675 A CB 1.319 20.454 19.000 0.226 0.000 1.248 675 A HN 0.629 nan 8.150 nan 0.000 0.442 676 E N 0.785 121.079 120.200 0.157 0.000 2.390 676 E HA 0.611 4.958 4.350 -0.005 0.000 0.277 676 E C -1.646 175.016 176.600 0.103 0.000 0.939 676 E CA -0.518 55.952 56.400 0.117 0.000 0.769 676 E CB 2.791 32.547 29.700 0.094 0.000 1.251 676 E HN 0.612 nan 8.360 nan 0.000 0.450 677 I N 1.161 121.777 120.570 0.077 0.000 2.752 677 I HA 0.485 4.652 4.170 -0.005 0.000 0.295 677 I C -1.738 174.410 176.117 0.052 0.000 1.219 677 I CA -0.281 61.054 61.300 0.059 0.000 1.030 677 I CB 1.788 39.798 38.000 0.017 0.000 1.259 677 I HN 0.725 nan 8.210 nan 0.000 0.423 678 S N 4.625 120.357 115.700 0.054 0.000 2.535 678 S HA 0.972 5.439 4.470 -0.005 0.000 0.272 678 S C -0.457 174.174 174.600 0.051 0.000 1.149 678 S CA -0.014 58.230 58.200 0.073 0.000 0.888 678 S CB 1.581 64.840 63.200 0.098 0.000 1.110 678 S HN 1.697 nan 8.310 nan 0.000 0.463 679 G N 1.465 110.286 108.800 0.035 0.000 2.297 679 G HA2 0.083 4.040 3.960 -0.005 0.000 0.209 679 G HA3 0.083 4.040 3.960 -0.005 0.000 0.209 679 G C -1.172 173.672 174.900 -0.093 0.000 1.267 679 G CA -0.339 44.755 45.100 -0.010 0.000 1.127 679 G HN 1.061 nan 8.290 nan 0.000 0.498 680 E N 0.486 120.639 120.200 -0.078 0.000 2.105 680 E HA 0.511 4.858 4.350 -0.005 0.000 0.285 680 E C 1.262 177.770 176.600 -0.153 0.000 1.055 680 E CA -0.516 55.829 56.400 -0.092 0.000 0.843 680 E CB 0.503 30.187 29.700 -0.026 0.000 1.067 680 E HN 0.414 nan 8.360 nan 0.000 0.398 681 L N 3.292 124.344 121.223 -0.285 0.000 2.179 681 L HA 0.211 4.548 4.340 -0.005 0.000 0.208 681 L C 0.772 177.572 176.870 -0.116 0.000 1.096 681 L CA 0.582 55.187 54.840 -0.392 0.000 0.779 681 L CB 0.007 41.454 42.059 -1.020 0.000 0.922 681 L HN 0.538 nan 8.230 nan 0.000 0.443 682 A N -2.229 120.641 122.820 0.082 0.000 2.601 682 A HA 0.475 4.792 4.320 -0.005 0.000 0.291 682 A C -2.298 175.411 177.584 0.207 0.000 1.075 682 A CA -0.876 51.281 52.037 0.199 0.000 0.671 682 A CB 0.367 19.577 19.000 0.349 0.000 1.277 682 A HN -0.230 nan 8.150 nan 0.000 0.417 683 P HA -0.221 nan 4.420 nan 0.000 0.219 683 P C 1.358 178.728 177.300 0.117 0.000 1.159 683 P CA 2.888 66.057 63.100 0.115 0.000 0.944 683 P CB 0.188 31.940 31.700 0.088 0.000 0.792 684 G N -3.920 104.973 108.800 0.155 0.000 3.233 684 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.227 684 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.227 684 G C -0.736 174.272 174.900 0.180 0.000 1.175 684 G CA -0.199 44.908 45.100 0.012 0.000 0.781 684 G HN 0.167 nan 8.290 nan 0.000 0.542 685 W N 1.514 122.870 121.300 0.094 0.000 2.411 685 W HA 0.607 5.264 4.660 -0.005 0.000 0.317 685 W C -0.841 175.665 176.519 -0.023 0.000 1.030 685 W CA -1.579 55.848 57.345 0.137 0.000 1.239 685 W CB 1.142 30.670 29.460 0.114 0.000 1.304 685 W HN -0.127 nan 8.180 nan 0.000 0.437 686 Q N 4.366 124.245 119.800 0.133 0.000 2.365 686 Q HA 0.659 4.996 4.340 -0.005 0.000 0.269 686 Q C -0.626 175.254 176.000 -0.200 0.000 1.061 686 Q CA -0.757 54.896 55.803 -0.251 0.000 0.816 686 Q CB 2.877 31.235 28.738 -0.633 0.000 1.325 686 Q HN 0.443 nan 8.270 nan 0.000 0.446 687 V N -0.901 118.925 119.914 -0.146 0.000 3.159 687 V HA 0.740 4.857 4.120 -0.005 0.000 0.308 687 V C -1.190 175.060 176.094 0.260 0.000 1.190 687 V CA -0.947 61.417 62.300 0.107 0.000 1.037 687 V CB 2.328 34.115 31.823 -0.059 0.000 1.060 687 V HN 0.803 nan 8.190 nan 0.000 0.437 688 Q N 1.049 121.022 119.800 0.288 0.000 2.289 688 Q HA 0.846 5.183 4.340 -0.005 0.000 0.270 688 Q C -1.211 174.853 176.000 0.106 0.000 1.038 688 Q CA -0.199 55.710 55.803 0.176 0.000 0.812 688 Q CB 2.165 31.000 28.738 0.161 0.000 1.300 688 Q HN 1.828 nan 8.270 nan 0.000 0.427 689 A N 1.974 124.834 122.820 0.066 0.000 2.612 689 A HA 0.977 5.294 4.320 -0.005 0.000 0.293 689 A C -1.071 176.548 177.584 0.058 0.000 1.075 689 A CA -0.095 51.968 52.037 0.042 0.000 0.680 689 A CB 1.940 20.955 19.000 0.025 0.000 1.279 689 A HN 0.900 nan 8.150 nan 0.000 0.411 690 G N -1.007 107.831 108.800 0.065 0.000 2.673 690 G HA2 0.587 4.544 3.960 -0.005 0.000 0.292 690 G HA3 0.587 4.544 3.960 -0.005 0.000 0.292 690 G C -2.115 172.872 174.900 0.145 0.000 1.450 690 G CA -0.377 44.783 45.100 0.100 0.000 0.837 690 G HN 1.447 nan 8.290 nan 0.000 0.505 691 Y N 0.622 120.964 120.300 0.070 0.000 2.406 691 Y HA 0.684 5.231 4.550 -0.005 0.000 0.340 691 Y C -0.619 175.332 175.900 0.086 0.000 0.975 691 Y CA -0.537 57.612 58.100 0.081 0.000 1.056 691 Y CB 2.445 40.972 38.460 0.111 0.000 1.210 691 Y HN 0.559 nan 8.280 nan 0.000 0.448 692 T N 5.122 119.524 114.554 -0.254 0.000 2.879 692 T HA 0.211 4.558 4.350 -0.005 0.000 0.290 692 T C -1.783 172.760 174.700 -0.263 0.000 0.993 692 T CA -0.527 61.510 62.100 -0.104 0.000 0.975 692 T CB 0.597 69.410 68.868 -0.091 0.000 0.981 692 T HN 0.669 nan 8.240 nan 0.000 0.439 693 H N 2.695 121.573 119.070 -0.321 0.000 2.469 693 H HA 0.700 5.253 4.556 -0.005 0.000 0.342 693 H C -0.561 174.586 175.328 -0.301 0.000 1.115 693 H CA -0.637 55.176 56.048 -0.392 0.000 1.204 693 H CB 0.800 30.146 29.762 -0.693 0.000 1.492 693 H HN 0.541 nan 8.280 nan 0.000 0.499 694 K N 4.111 123.969 120.400 -0.904 0.000 2.527 694 K HA 0.509 4.826 4.320 -0.005 0.000 0.260 694 K C -2.105 174.144 176.600 -0.584 0.000 0.937 694 K CA -0.639 55.287 56.287 -0.603 0.000 0.826 694 K CB 1.072 33.418 32.500 -0.257 0.000 1.359 694 K HN 0.543 nan 8.250 nan 0.000 0.434 695 I N 3.009 123.372 120.570 -0.345 0.000 2.512 695 I HA 0.434 4.601 4.170 -0.005 0.000 0.287 695 I C -1.096 174.937 176.117 -0.139 0.000 1.069 695 I CA -0.934 60.249 61.300 -0.195 0.000 1.056 695 I CB 1.987 39.941 38.000 -0.078 0.000 1.229 695 I HN 0.764 nan 8.210 nan 0.000 0.429 696 I N 6.703 127.175 120.570 -0.164 0.000 2.339 696 I HA 0.505 4.672 4.170 -0.005 0.000 0.290 696 I C -0.579 175.472 176.117 -0.110 0.000 0.994 696 I CA -0.227 60.984 61.300 -0.147 0.000 1.191 696 I CB 0.373 38.218 38.000 -0.257 0.000 1.343 696 I HN 0.575 nan 8.210 nan 0.000 0.458 697 R N 5.172 125.634 120.500 -0.064 0.000 2.732 697 R HA 0.457 4.794 4.340 -0.005 0.000 0.278 697 R C -1.146 175.133 176.300 -0.035 0.000 0.976 697 R CA -0.874 55.201 56.100 -0.042 0.000 0.963 697 R CB 1.570 31.857 30.300 -0.022 0.000 1.150 697 R HN 0.656 nan 8.270 nan 0.000 0.478 698 D N -0.477 119.907 120.400 -0.028 0.000 2.569 698 D HA 0.092 4.729 4.640 -0.005 0.000 0.266 698 D C 0.089 176.381 176.300 -0.014 0.000 1.164 698 D CA -0.593 53.397 54.000 -0.016 0.000 1.071 698 D CB 0.471 41.264 40.800 -0.012 0.000 1.183 698 D HN 0.241 nan 8.370 nan 0.000 0.613 699 D N -1.026 119.368 120.400 -0.010 0.000 2.218 699 D HA -0.133 4.504 4.640 -0.005 0.000 0.204 699 D C 1.812 178.105 176.300 -0.012 0.000 0.976 699 D CA 1.501 55.494 54.000 -0.011 0.000 0.853 699 D CB -0.375 40.421 40.800 -0.007 0.000 0.939 699 D HN 0.452 nan 8.370 nan 0.000 0.481 700 S N -0.794 114.898 115.700 -0.012 0.000 2.528 700 S HA -0.025 4.442 4.470 -0.005 0.000 0.244 700 S C 1.898 176.490 174.600 -0.013 0.000 0.982 700 S CA 1.260 59.451 58.200 -0.015 0.000 0.953 700 S CB -0.333 62.855 63.200 -0.020 0.000 0.754 700 S HN 0.353 nan 8.310 nan 0.000 0.529 701 G N 1.710 110.503 108.800 -0.011 0.000 2.304 701 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.252 701 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.252 701 G C 0.122 175.021 174.900 -0.001 0.000 1.014 701 G CA 0.525 45.620 45.100 -0.007 0.000 0.619 701 G HN 1.035 nan 8.290 nan 0.000 0.525 702 K N 1.246 121.646 120.400 -0.001 0.000 2.276 702 K HA 0.484 4.801 4.320 -0.005 0.000 0.259 702 K C 0.120 176.726 176.600 0.011 0.000 1.001 702 K CA -0.345 55.949 56.287 0.013 0.000 0.927 702 K CB 0.753 33.258 32.500 0.008 0.000 0.969 702 K HN 0.206 nan 8.250 nan 0.000 0.490 703 K N 1.449 121.875 120.400 0.043 0.000 2.412 703 K HA 0.116 4.433 4.320 -0.005 0.000 0.281 703 K C -0.415 176.163 176.600 -0.037 0.000 1.027 703 K CA -0.456 55.842 56.287 0.019 0.000 0.989 703 K CB 1.289 33.855 32.500 0.109 0.000 0.935 703 K HN 0.320 nan 8.250 nan 0.000 0.475 704 V N 1.464 121.315 119.914 -0.104 0.000 3.177 704 V HA 0.100 4.217 4.120 -0.005 0.000 0.319 704 V C 0.001 175.955 176.094 -0.234 0.000 1.125 704 V CA -0.403 61.816 62.300 -0.134 0.000 1.029 704 V CB 1.847 33.601 31.823 -0.114 0.000 1.119 704 V HN 1.012 nan 8.190 nan 0.000 0.452 705 S N 0.675 116.239 115.700 -0.227 0.000 3.614 705 S HA -0.188 4.279 4.470 -0.005 0.000 0.360 705 S C 1.207 175.534 174.600 -0.456 0.000 1.023 705 S CA 1.053 59.050 58.200 -0.337 0.000 1.114 705 S CB -1.329 61.594 63.200 -0.461 0.000 0.907 705 S HN 1.249 nan 8.310 nan 0.000 0.470 706 T N -2.785 111.497 114.554 -0.453 0.000 3.118 706 T HA -0.033 4.314 4.350 -0.005 0.000 0.260 706 T C 1.119 175.396 174.700 -0.704 0.000 1.139 706 T CA 0.619 62.215 62.100 -0.841 0.000 1.085 706 T CB -0.265 67.877 68.868 -1.211 0.000 0.934 706 T HN 0.753 nan 8.240 nan 0.000 0.518 707 W N 1.711 122.693 121.300 -0.531 0.000 2.523 707 W HA 0.242 4.899 4.660 -0.004 0.000 0.278 707 W C 0.643 176.971 176.519 -0.318 0.000 1.236 707 W CA -0.068 57.093 57.345 -0.306 0.000 1.306 707 W CB 0.129 29.544 29.460 -0.074 0.000 1.101 707 W HN 0.346 nan 8.180 nan 0.000 0.577 708 E N 3.022 122.837 120.200 -0.642 0.000 2.366 708 E HA 0.034 4.381 4.350 -0.005 0.000 0.266 708 E C -2.084 174.168 176.600 -0.579 0.000 1.015 708 E CA -1.755 54.206 56.400 -0.732 0.000 0.906 708 E CB 0.850 29.929 29.700 -1.034 0.000 0.979 708 E HN -0.172 nan 8.360 nan 0.000 0.443 709 P HA -0.053 nan 4.420 nan 0.000 0.272 709 P C -0.195 176.881 177.300 -0.373 0.000 1.230 709 P CA 0.190 63.025 63.100 -0.441 0.000 0.788 709 P CB 0.768 32.172 31.700 -0.494 0.000 0.949 710 Q N -0.074 119.565 119.800 -0.269 0.000 2.331 710 Q HA 0.045 4.382 4.340 -0.005 0.000 0.203 710 Q C -0.117 175.747 176.000 -0.226 0.000 0.944 710 Q CA 1.070 56.733 55.803 -0.233 0.000 0.892 710 Q CB 0.273 28.966 28.738 -0.074 0.000 0.983 710 Q HN 0.546 nan 8.270 nan 0.000 0.482 711 D N 0.571 120.838 120.400 -0.221 0.000 2.964 711 D HA 0.202 4.839 4.640 -0.005 0.000 0.234 711 D C -0.797 175.253 176.300 -0.417 0.000 1.223 711 D CA -0.131 53.752 54.000 -0.194 0.000 0.889 711 D CB 1.773 42.656 40.800 0.138 0.000 1.609 711 D HN 0.072 nan 8.370 nan 0.000 0.523 712 Q N 0.549 120.041 119.800 -0.513 0.000 2.511 712 Q HA 0.772 5.109 4.340 -0.005 0.000 0.289 712 Q C -1.760 173.961 176.000 -0.464 0.000 1.021 712 Q CA -1.182 54.344 55.803 -0.461 0.000 0.785 712 Q CB 2.816 31.315 28.738 -0.398 0.000 1.472 712 Q HN 0.298 nan 8.270 nan 0.000 0.411 713 L N -0.653 120.437 121.223 -0.223 0.000 2.549 713 L HA 0.784 5.121 4.340 -0.005 0.000 0.259 713 L C -1.878 174.948 176.870 -0.072 0.000 0.934 713 L CA 0.029 54.818 54.840 -0.085 0.000 0.865 713 L CB 2.651 44.762 42.059 0.087 0.000 1.352 713 L HN 0.718 nan 8.230 nan 0.000 0.410 714 S N 4.140 119.807 115.700 -0.055 0.000 2.571 714 S HA 0.859 5.326 4.470 -0.005 0.000 0.284 714 S C -1.543 172.974 174.600 -0.138 0.000 1.128 714 S CA -0.498 57.627 58.200 -0.126 0.000 0.970 714 S CB 1.566 64.731 63.200 -0.059 0.000 1.039 714 S HN 0.891 nan 8.310 nan 0.000 0.485 715 L N 4.059 125.086 121.223 -0.327 0.000 2.438 715 L HA 0.712 5.049 4.340 -0.005 0.000 0.270 715 L C -2.216 174.357 176.870 -0.495 0.000 0.972 715 L CA -0.474 54.224 54.840 -0.238 0.000 0.831 715 L CB 1.139 43.145 42.059 -0.087 0.000 1.273 715 L HN 0.682 nan 8.230 nan 0.000 0.405 716 Y N 2.719 123.000 120.300 -0.032 0.000 2.442 716 Y HA 0.734 5.281 4.550 -0.005 0.000 0.344 716 Y C 0.043 176.074 175.900 0.219 0.000 0.976 716 Y CA -0.529 57.536 58.100 -0.059 0.000 1.040 716 Y CB 2.678 40.843 38.460 -0.492 0.000 1.228 716 Y HN 0.553 nan 8.280 nan 0.000 0.451 717 T N 1.785 116.703 114.554 0.607 0.000 2.853 717 T HA 0.738 5.085 4.350 -0.005 0.000 0.311 717 T C -1.362 173.741 174.700 0.672 0.000 1.307 717 T CA -0.588 61.878 62.100 0.610 0.000 1.019 717 T CB 0.999 70.138 68.868 0.451 0.000 1.264 717 T HN 0.732 nan 8.240 nan 0.000 0.497 718 S N 1.959 117.975 115.700 0.527 0.000 2.607 718 S HA 0.789 5.256 4.470 -0.005 0.000 0.273 718 S C -1.999 172.798 174.600 0.329 0.000 1.148 718 S CA -0.817 57.593 58.200 0.351 0.000 0.833 718 S CB 1.861 65.213 63.200 0.254 0.000 1.130 718 S HN 0.746 nan 8.310 nan 0.000 0.470 719 Y N 0.861 121.138 120.300 -0.038 0.000 2.373 719 Y HA 0.582 5.129 4.550 -0.005 0.000 0.336 719 Y C -0.930 174.793 175.900 -0.295 0.000 0.979 719 Y CA -1.028 56.938 58.100 -0.223 0.000 1.080 719 Y CB 1.615 39.756 38.460 -0.531 0.000 1.190 719 Y HN 0.724 nan 8.280 nan 0.000 0.446 720 K N 6.610 126.497 120.400 -0.854 0.000 2.267 720 K HA 0.225 4.542 4.320 -0.005 0.000 0.282 720 K C -1.041 174.942 176.600 -1.029 0.000 1.078 720 K CA -0.290 55.580 56.287 -0.696 0.000 0.903 720 K CB 0.085 32.373 32.500 -0.352 0.000 1.111 720 K HN 0.570 nan 8.250 nan 0.000 0.475 721 F N 2.020 121.617 119.950 -0.588 0.000 2.545 721 F HA 0.054 4.578 4.527 -0.005 0.000 0.348 721 F C 1.221 176.893 175.800 -0.214 0.000 1.163 721 F CA 0.371 58.161 58.000 -0.351 0.000 1.331 721 F CB 0.414 39.348 39.000 -0.109 0.000 1.138 721 F HN 0.314 nan 8.300 nan 0.000 0.602 722 K N 0.562 121.030 120.400 0.112 0.000 2.245 722 K HA 0.710 5.027 4.320 -0.005 0.000 0.234 722 K C 0.532 177.174 176.600 0.070 0.000 1.021 722 K CA 0.234 56.557 56.287 0.059 0.000 0.898 722 K CB 1.246 33.767 32.500 0.036 0.000 1.163 722 K HN 0.701 nan 8.250 nan 0.000 0.459 723 G N 0.495 109.317 108.800 0.037 0.000 2.556 723 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.283 723 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.283 723 G C 0.971 175.880 174.900 0.016 0.000 1.177 723 G CA 0.918 46.033 45.100 0.025 0.000 0.978 723 G HN 0.952 nan 8.290 nan 0.000 0.554 724 A N -0.412 122.413 122.820 0.008 0.000 1.958 724 A HA 0.095 4.412 4.320 -0.005 0.000 0.221 724 A C 2.224 179.813 177.584 0.008 0.000 1.178 724 A CA 2.733 54.772 52.037 0.002 0.000 0.642 724 A CB -0.646 18.347 19.000 -0.012 0.000 0.816 724 A HN 1.518 nan 8.150 nan 0.000 0.453 725 L N -1.447 119.774 121.223 -0.002 0.000 2.984 725 L HA 0.276 4.613 4.340 -0.005 0.000 0.246 725 L C 0.330 177.238 176.870 0.063 0.000 1.268 725 L CA 0.415 55.262 54.840 0.013 0.000 1.054 725 L CB -0.398 41.580 42.059 -0.135 0.000 1.393 725 L HN 0.278 nan 8.230 nan 0.000 0.532 726 D N -0.139 120.276 120.400 0.024 0.000 2.378 726 D HA -0.148 4.489 4.640 -0.005 0.000 0.227 726 D C 1.318 177.572 176.300 -0.077 0.000 1.012 726 D CA 0.661 54.657 54.000 -0.006 0.000 0.905 726 D CB 0.178 40.967 40.800 -0.018 0.000 0.895 726 D HN 0.326 nan 8.370 nan 0.000 0.532 727 K N -0.849 119.462 120.400 -0.147 0.000 2.374 727 K HA 0.206 4.523 4.320 -0.005 0.000 0.196 727 K C -0.072 176.266 176.600 -0.437 0.000 1.023 727 K CA -0.393 55.672 56.287 -0.370 0.000 1.103 727 K CB 0.539 32.698 32.500 -0.568 0.000 0.848 727 K HN 0.123 nan 8.250 nan 0.000 0.528 728 L N 0.897 122.057 121.223 -0.104 0.000 2.295 728 L HA 0.315 4.652 4.340 -0.005 0.000 0.285 728 L C -1.012 175.939 176.870 0.135 0.000 1.035 728 L CA 0.212 55.132 54.840 0.132 0.000 0.806 728 L CB 1.775 44.041 42.059 0.346 0.000 1.214 728 L HN -0.147 nan 8.230 nan 0.000 0.426 729 T N 4.282 118.887 114.554 0.085 0.000 2.841 729 T HA 0.627 4.974 4.350 -0.005 0.000 0.285 729 T C -0.694 174.035 174.700 0.048 0.000 0.991 729 T CA -0.431 61.671 62.100 0.003 0.000 0.966 729 T CB 1.621 70.464 68.868 -0.043 0.000 0.962 729 T HN 0.384 nan 8.240 nan 0.000 0.438 730 V N 1.890 121.820 119.914 0.026 0.000 2.815 730 V HA 0.989 5.106 4.120 -0.005 0.000 0.314 730 V C 0.346 176.476 176.094 0.060 0.000 1.064 730 V CA -0.288 62.058 62.300 0.076 0.000 0.952 730 V CB 2.144 34.074 31.823 0.178 0.000 1.020 730 V HN 1.140 nan 8.190 nan 0.000 0.439 731 G N 1.042 109.884 108.800 0.070 0.000 2.703 731 G HA2 0.710 4.667 3.960 -0.005 0.000 0.294 731 G HA3 0.710 4.667 3.960 -0.005 0.000 0.294 731 G C -0.854 174.164 174.900 0.196 0.000 1.451 731 G CA 0.071 45.251 45.100 0.133 0.000 0.869 731 G HN 1.153 nan 8.290 nan 0.000 0.516 732 G N -1.490 107.527 108.800 0.362 0.000 2.660 732 G HA2 0.996 4.953 3.960 -0.005 0.000 0.290 732 G HA3 0.996 4.953 3.960 -0.005 0.000 0.290 732 G C -0.492 174.713 174.900 0.509 0.000 1.432 732 G CA 0.198 45.521 45.100 0.372 0.000 0.807 732 G HN 1.653 nan 8.290 nan 0.000 0.485 733 G N -1.722 107.319 108.800 0.402 0.000 2.660 733 G HA2 0.917 4.874 3.960 -0.005 0.000 0.290 733 G HA3 0.917 4.874 3.960 -0.005 0.000 0.290 733 G C -1.205 173.614 174.900 -0.135 0.000 1.432 733 G CA 0.363 45.494 45.100 0.053 0.000 0.807 733 G HN 1.786 nan 8.290 nan 0.000 0.485 734 A N -0.258 122.295 122.820 -0.446 0.000 2.556 734 A HA 0.949 5.266 4.320 -0.005 0.000 0.294 734 A C -0.958 176.472 177.584 -0.255 0.000 1.091 734 A CA -0.749 51.202 52.037 -0.144 0.000 0.704 734 A CB 2.452 21.519 19.000 0.112 0.000 1.300 734 A HN 1.094 nan 8.150 nan 0.000 0.406 735 R N 0.185 120.684 120.500 -0.003 0.000 2.574 735 R HA 0.598 4.935 4.340 -0.005 0.000 0.288 735 R C -2.320 173.946 176.300 -0.056 0.000 1.004 735 R CA -0.937 55.118 56.100 -0.075 0.000 0.895 735 R CB 0.953 31.208 30.300 -0.075 0.000 1.191 735 R HN 0.918 nan 8.270 nan 0.000 0.444 736 W N 5.611 126.627 121.300 -0.473 0.000 2.785 736 W HA 0.513 5.170 4.660 -0.004 0.000 0.333 736 W C -1.330 174.742 176.519 -0.746 0.000 1.062 736 W CA -0.420 56.400 57.345 -0.875 0.000 1.233 736 W CB 1.649 30.183 29.460 -1.543 0.000 1.413 736 W HN 0.692 nan 8.180 nan 0.000 0.489 737 Q N 4.533 123.272 119.800 -1.768 0.000 2.359 737 Q HA 0.720 5.057 4.340 -0.005 0.000 0.274 737 Q C 0.025 174.731 176.000 -2.157 0.000 1.074 737 Q CA -1.117 53.635 55.803 -1.752 0.000 0.810 737 Q CB 2.088 30.218 28.738 -1.012 0.000 1.342 737 Q HN 0.642 nan 8.270 nan 0.000 0.427 738 G N 1.766 109.459 108.800 -1.845 0.000 2.683 738 G HA2 0.187 4.144 3.960 -0.005 0.000 0.260 738 G HA3 0.187 4.144 3.960 -0.005 0.000 0.260 738 G C -0.526 174.117 174.900 -0.428 0.000 1.238 738 G CA -0.714 43.838 45.100 -0.914 0.000 0.934 738 G HN 0.537 nan 8.290 nan 0.000 0.534 739 K N -0.462 119.861 120.400 -0.129 0.000 2.604 739 K HA 0.134 4.451 4.320 -0.005 0.000 0.278 739 K C 0.384 177.021 176.600 0.062 0.000 0.975 739 K CA 1.009 57.326 56.287 0.050 0.000 1.066 739 K CB 0.157 32.756 32.500 0.166 0.000 0.840 739 K HN 0.681 nan 8.250 nan 0.000 0.491 740 S N 1.123 116.892 115.700 0.115 0.000 2.536 740 S HA 0.798 5.265 4.470 -0.005 0.000 0.271 740 S C -1.506 173.344 174.600 0.417 0.000 1.134 740 S CA -1.300 56.911 58.200 0.019 0.000 0.897 740 S CB 0.926 63.783 63.200 -0.572 0.000 1.094 740 S HN 0.728 nan 8.310 nan 0.000 0.473 741 W N 0.399 121.850 121.300 0.252 0.000 3.075 741 W HA 0.814 5.471 4.660 -0.005 0.000 0.334 741 W C -1.558 175.239 176.519 0.462 0.000 1.243 741 W CA -0.803 56.788 57.345 0.410 0.000 1.170 741 W CB 0.947 30.547 29.460 0.232 0.000 1.452 741 W HN 0.577 nan 8.180 nan 0.000 0.572 742 Q N 2.017 122.128 119.800 0.517 0.000 2.394 742 Q HA 0.436 4.773 4.340 -0.005 0.000 0.273 742 Q C -0.753 175.506 176.000 0.431 0.000 1.089 742 Q CA -1.128 54.851 55.803 0.292 0.000 0.812 742 Q CB 2.513 31.287 28.738 0.060 0.000 1.353 742 Q HN 0.532 nan 8.270 nan 0.000 0.438 743 M N 2.255 122.084 119.600 0.381 0.000 2.063 743 M HA 0.321 4.798 4.480 -0.005 0.000 0.348 743 M C -0.312 176.323 176.300 0.558 0.000 1.180 743 M CA -0.554 55.035 55.300 0.481 0.000 1.059 743 M CB 0.453 33.271 32.600 0.363 0.000 1.544 743 M HN 0.358 nan 8.290 nan 0.000 0.447 744 V N 5.854 126.086 119.914 0.530 0.000 2.680 744 V HA 0.479 4.596 4.120 -0.005 0.000 0.309 744 V C -1.659 174.534 176.094 0.166 0.000 1.052 744 V CA -0.714 61.780 62.300 0.323 0.000 0.908 744 V CB 2.249 34.120 31.823 0.080 0.000 1.001 744 V HN 0.721 nan 8.190 nan 0.000 0.431 745 Y N 5.944 125.956 120.300 -0.480 0.000 2.393 745 Y HA 0.395 4.942 4.550 -0.005 0.000 0.338 745 Y C 0.611 176.231 175.900 -0.467 0.000 1.029 745 Y CA -0.110 57.461 58.100 -0.880 0.000 1.239 745 Y CB 0.654 38.353 38.460 -1.268 0.000 1.170 745 Y HN 0.832 nan 8.280 nan 0.000 0.515 746 N N 5.657 123.724 118.700 -1.055 0.000 2.482 746 N HA -0.055 4.682 4.740 -0.005 0.000 0.242 746 N C 0.652 175.480 175.510 -1.137 0.000 1.100 746 N CA 0.211 52.494 53.050 -1.279 0.000 0.946 746 N CB 0.109 37.754 38.487 -1.404 0.000 1.227 746 N HN 0.884 nan 8.380 nan 0.000 0.508 747 N N 4.920 123.209 118.700 -0.684 0.000 2.058 747 N HA -0.028 4.710 4.740 -0.005 0.000 0.191 747 N C -1.196 174.108 175.510 -0.342 0.000 1.037 747 N CA 1.241 54.075 53.050 -0.359 0.000 0.848 747 N CB -0.792 37.622 38.487 -0.121 0.000 1.021 747 N HN 0.422 nan 8.380 nan 0.000 0.422 748 P HA -0.014 nan 4.420 nan 0.000 0.226 748 P C 0.559 177.696 177.300 -0.272 0.000 1.146 748 P CA 1.187 64.120 63.100 -0.278 0.000 0.773 748 P CB 0.101 31.642 31.700 -0.265 0.000 0.772 749 R N -3.079 117.200 120.500 -0.368 0.000 2.521 749 R HA 0.241 4.578 4.340 -0.005 0.000 0.289 749 R C 0.358 176.463 176.300 -0.324 0.000 0.936 749 R CA 0.161 56.075 56.100 -0.311 0.000 1.089 749 R CB 0.386 30.487 30.300 -0.331 0.000 1.348 749 R HN -0.176 nan 8.270 nan 0.000 0.536 750 S N 0.915 116.345 115.700 -0.450 0.000 3.490 750 S HA -0.181 4.286 4.470 -0.005 0.000 0.301 750 S C -0.337 174.032 174.600 -0.386 0.000 1.233 750 S CA 1.313 59.298 58.200 -0.357 0.000 0.914 750 S CB -0.982 62.168 63.200 -0.083 0.000 1.047 750 S HN 0.544 nan 8.310 nan 0.000 0.602 751 R N -1.131 118.993 120.500 -0.628 0.000 2.740 751 R HA 0.650 4.987 4.340 -0.005 0.000 0.282 751 R C -0.907 175.100 176.300 -0.489 0.000 0.969 751 R CA -0.980 54.920 56.100 -0.334 0.000 0.918 751 R CB 0.764 30.958 30.300 -0.177 0.000 1.175 751 R HN 0.169 nan 8.270 nan 0.000 0.464 752 W N 1.853 123.113 121.300 -0.066 0.000 2.266 752 W HA 0.202 4.859 4.660 -0.005 0.000 0.317 752 W C 0.101 176.634 176.519 0.024 0.000 1.310 752 W CA 0.101 57.478 57.345 0.053 0.000 1.207 752 W CB 0.867 30.423 29.460 0.159 0.000 1.199 752 W HN 0.459 nan 8.180 nan 0.000 0.544 753 E N 2.360 122.736 120.200 0.293 0.000 2.244 753 E HA 0.270 4.617 4.350 -0.005 0.000 0.266 753 E C -0.780 176.024 176.600 0.341 0.000 0.914 753 E CA -1.350 55.194 56.400 0.241 0.000 0.794 753 E CB 2.087 31.900 29.700 0.189 0.000 1.210 753 E HN 0.261 nan 8.360 nan 0.000 0.414 754 K N 2.306 122.823 120.400 0.194 0.000 2.172 754 K HA 0.300 4.617 4.320 -0.005 0.000 0.276 754 K C -1.399 175.295 176.600 0.157 0.000 1.013 754 K CA -0.343 56.095 56.287 0.250 0.000 0.913 754 K CB 0.536 33.109 32.500 0.122 0.000 1.055 754 K HN 0.307 nan 8.250 nan 0.000 0.461 755 F N 1.735 121.820 119.950 0.225 0.000 2.444 755 F HA 0.291 4.816 4.527 -0.004 0.000 0.342 755 F C -0.212 175.763 175.800 0.292 0.000 1.121 755 F CA -0.323 57.779 58.000 0.170 0.000 0.997 755 F CB 2.255 41.285 39.000 0.050 0.000 1.130 755 F HN 0.408 nan 8.300 nan 0.000 0.454 756 S N 2.442 118.354 115.700 0.352 0.000 2.454 756 S HA 0.364 4.831 4.470 -0.005 0.000 0.306 756 S C -0.821 174.012 174.600 0.389 0.000 1.100 756 S CA -0.665 57.761 58.200 0.377 0.000 1.087 756 S CB 1.540 64.865 63.200 0.209 0.000 1.019 756 S HN 0.499 nan 8.310 nan 0.000 0.480 757 Q N 2.889 122.944 119.800 0.426 0.000 2.398 757 Q HA 0.228 4.565 4.340 -0.005 0.000 0.251 757 Q C -0.338 175.803 176.000 0.234 0.000 0.999 757 Q CA -0.168 55.843 55.803 0.345 0.000 0.874 757 Q CB 0.396 29.313 28.738 0.299 0.000 1.215 757 Q HN 0.516 nan 8.270 nan 0.000 0.470 758 E N 2.886 123.220 120.200 0.223 0.000 2.415 758 E HA -0.026 4.321 4.350 -0.005 0.000 0.262 758 E C -0.300 176.416 176.600 0.194 0.000 1.038 758 E CA 0.104 56.611 56.400 0.179 0.000 0.921 758 E CB 0.535 30.338 29.700 0.171 0.000 0.950 758 E HN 0.826 nan 8.360 nan 0.000 0.438 759 D N 2.169 122.622 120.400 0.088 0.000 2.474 759 D HA -0.130 4.507 4.640 -0.005 0.000 0.232 759 D C -0.252 176.096 176.300 0.080 0.000 1.177 759 D CA 0.766 54.704 54.000 -0.103 0.000 0.876 759 D CB 0.126 40.884 40.800 -0.070 0.000 1.208 759 D HN 0.367 nan 8.370 nan 0.000 0.464 760 Y N -2.997 117.090 120.300 -0.355 0.000 2.656 760 Y HA 0.603 5.150 4.550 -0.005 0.000 0.334 760 Y C -1.805 173.982 175.900 -0.188 0.000 1.179 760 Y CA -1.816 56.211 58.100 -0.121 0.000 1.050 760 Y CB 0.521 38.934 38.460 -0.079 0.000 1.308 760 Y HN 0.349 nan 8.280 nan 0.000 0.456 761 W N 2.010 123.403 121.300 0.156 0.000 2.578 761 W HA 0.808 5.465 4.660 -0.005 0.000 0.346 761 W C -1.209 175.365 176.519 0.092 0.000 1.075 761 W CA -0.844 56.565 57.345 0.108 0.000 1.233 761 W CB 1.846 31.407 29.460 0.169 0.000 1.358 761 W HN 0.458 nan 8.180 nan 0.000 0.574 762 L N 2.882 124.285 121.223 0.299 0.000 2.409 762 L HA 0.559 4.896 4.340 -0.005 0.000 0.272 762 L C -0.848 176.174 176.870 0.253 0.000 0.980 762 L CA -1.115 53.867 54.840 0.236 0.000 0.826 762 L CB 1.511 43.639 42.059 0.116 0.000 1.268 762 L HN 0.039 nan 8.230 nan 0.000 0.407 763 V N 2.050 122.119 119.914 0.259 0.000 2.459 763 V HA 0.482 4.599 4.120 -0.005 0.000 0.295 763 V C -0.660 175.540 176.094 0.175 0.000 1.029 763 V CA -0.618 61.808 62.300 0.210 0.000 0.874 763 V CB 2.055 34.025 31.823 0.245 0.000 0.985 763 V HN 0.608 nan 8.190 nan 0.000 0.438 764 D N 3.481 124.016 120.400 0.225 0.000 2.350 764 D HA 0.819 5.456 4.640 -0.005 0.000 0.238 764 D C -0.613 175.831 176.300 0.239 0.000 0.989 764 D CA -0.234 53.922 54.000 0.261 0.000 0.921 764 D CB 2.525 43.587 40.800 0.436 0.000 1.297 764 D HN 0.289 nan 8.370 nan 0.000 0.490 765 L N 0.674 121.996 121.223 0.166 0.000 2.479 765 L HA 0.636 4.973 4.340 -0.005 0.000 0.255 765 L C -0.996 175.893 176.870 0.033 0.000 1.026 765 L CA -0.807 54.094 54.840 0.102 0.000 0.842 765 L CB 2.638 44.711 42.059 0.024 0.000 1.444 765 L HN 0.202 nan 8.230 nan 0.000 0.409 766 M N 2.048 121.640 119.600 -0.013 0.000 2.389 766 M HA 0.670 5.147 4.480 -0.005 0.000 0.287 766 M C -2.433 173.829 176.300 -0.063 0.000 1.063 766 M CA -0.201 55.040 55.300 -0.097 0.000 0.913 766 M CB 1.869 34.328 32.600 -0.234 0.000 1.883 766 M HN 0.747 nan 8.290 nan 0.000 0.508 767 A N 4.645 127.430 122.820 -0.060 0.000 2.547 767 A HA 0.905 5.222 4.320 -0.005 0.000 0.297 767 A C -1.576 176.013 177.584 0.008 0.000 1.056 767 A CA -0.744 51.295 52.037 0.003 0.000 0.688 767 A CB 2.034 21.060 19.000 0.042 0.000 1.282 767 A HN 0.937 nan 8.150 nan 0.000 0.400 768 R N 1.010 121.535 120.500 0.042 0.000 2.771 768 R HA 0.683 5.020 4.340 -0.005 0.000 0.274 768 R C -2.276 174.106 176.300 0.137 0.000 0.987 768 R CA -0.531 55.605 56.100 0.061 0.000 0.908 768 R CB 1.731 32.032 30.300 0.001 0.000 1.213 768 R HN 0.855 nan 8.270 nan 0.000 0.468 769 Y N 1.856 122.165 120.300 0.015 0.000 2.373 769 Y HA 0.225 4.772 4.550 -0.005 0.000 0.336 769 Y C -0.990 174.919 175.900 0.016 0.000 0.979 769 Y CA -0.672 57.440 58.100 0.020 0.000 1.080 769 Y CB 2.119 40.592 38.460 0.022 0.000 1.190 769 Y HN 0.594 nan 8.280 nan 0.000 0.446 770 Q N 6.167 125.709 119.800 -0.431 0.000 2.553 770 Q HA 0.322 4.659 4.340 -0.005 0.000 0.221 770 Q C 0.150 176.011 176.000 -0.232 0.000 1.219 770 Q CA 0.331 55.993 55.803 -0.236 0.000 0.955 770 Q CB -0.130 28.484 28.738 -0.207 0.000 1.399 770 Q HN 0.914 nan 8.270 nan 0.000 0.551 771 I N 0.282 120.888 120.570 0.060 0.000 2.361 771 I HA -0.131 4.036 4.170 -0.005 0.000 0.251 771 I C 0.512 176.677 176.117 0.080 0.000 1.133 771 I CA 0.753 62.174 61.300 0.202 0.000 1.413 771 I CB -0.027 38.090 38.000 0.195 0.000 1.073 771 I HN 0.366 nan 8.210 nan 0.000 0.424 772 T N -0.893 113.681 114.554 0.033 0.000 2.889 772 T HA 0.120 4.467 4.350 -0.005 0.000 0.315 772 T C -0.010 174.704 174.700 0.023 0.000 1.291 772 T CA -0.659 61.457 62.100 0.027 0.000 1.028 772 T CB 2.272 71.156 68.868 0.028 0.000 1.235 772 T HN -0.110 nan 8.240 nan 0.000 0.491 773 D N 1.192 121.610 120.400 0.029 0.000 2.200 773 D HA -0.142 4.495 4.640 -0.005 0.000 0.192 773 D C 1.495 177.837 176.300 0.071 0.000 1.008 773 D CA 1.648 55.673 54.000 0.042 0.000 0.872 773 D CB 0.248 41.081 40.800 0.054 0.000 0.923 773 D HN 0.411 nan 8.370 nan 0.000 0.447 774 K N -1.149 119.312 120.400 0.101 0.000 2.374 774 K HA 0.258 4.575 4.320 -0.005 0.000 0.202 774 K C 0.151 176.875 176.600 0.206 0.000 1.040 774 K CA -0.174 56.227 56.287 0.191 0.000 1.085 774 K CB 1.628 34.287 32.500 0.265 0.000 0.873 774 K HN 0.093 nan 8.250 nan 0.000 0.539 775 L N 1.256 122.543 121.223 0.106 0.000 2.516 775 L HA 0.223 4.560 4.340 -0.005 0.000 0.267 775 L C -1.172 175.741 176.870 0.071 0.000 0.957 775 L CA -0.342 54.556 54.840 0.096 0.000 0.860 775 L CB 1.930 44.009 42.059 0.033 0.000 1.265 775 L HN 0.013 nan 8.230 nan 0.000 0.403 776 S N 3.428 119.172 115.700 0.074 0.000 2.600 776 S HA 0.969 5.436 4.470 -0.005 0.000 0.300 776 S C -0.624 174.030 174.600 0.090 0.000 1.087 776 S CA -0.419 57.822 58.200 0.068 0.000 0.965 776 S CB 2.146 65.362 63.200 0.026 0.000 1.089 776 S HN 0.870 nan 8.310 nan 0.000 0.496 777 A N 1.538 124.427 122.820 0.115 0.000 2.343 777 A HA 0.789 5.106 4.320 -0.005 0.000 0.308 777 A C -0.242 177.408 177.584 0.110 0.000 1.092 777 A CA -0.712 51.396 52.037 0.118 0.000 0.751 777 A CB 1.187 20.263 19.000 0.128 0.000 1.203 777 A HN 0.811 nan 8.150 nan 0.000 0.452 778 S N 0.266 116.013 115.700 0.078 0.000 2.621 778 S HA 0.743 5.210 4.470 -0.005 0.000 0.302 778 S C -0.594 174.009 174.600 0.005 0.000 1.093 778 S CA -0.677 57.541 58.200 0.029 0.000 1.017 778 S CB 1.827 65.016 63.200 -0.018 0.000 1.077 778 S HN 1.337 nan 8.310 nan 0.000 0.517 779 V N 1.794 121.655 119.914 -0.088 0.000 2.789 779 V HA 0.641 4.758 4.120 -0.005 0.000 0.311 779 V C -1.806 174.125 176.094 -0.271 0.000 1.073 779 V CA -0.731 61.380 62.300 -0.316 0.000 0.921 779 V CB 2.054 33.608 31.823 -0.449 0.000 1.009 779 V HN 0.925 nan 8.190 nan 0.000 0.426 780 N N 3.755 122.257 118.700 -0.330 0.000 2.354 780 N HA 0.708 5.445 4.740 -0.005 0.000 0.287 780 N C -1.310 174.071 175.510 -0.215 0.000 1.016 780 N CA -0.367 52.559 53.050 -0.206 0.000 0.871 780 N CB 2.251 40.659 38.487 -0.132 0.000 1.299 780 N HN 0.504 nan 8.380 nan 0.000 0.482 781 V N 2.086 121.925 119.914 -0.125 0.000 2.448 781 V HA 0.502 4.619 4.120 -0.005 0.000 0.295 781 V C -0.571 175.518 176.094 -0.008 0.000 1.025 781 V CA -0.869 61.371 62.300 -0.101 0.000 0.859 781 V CB 1.398 33.152 31.823 -0.115 0.000 0.988 781 V HN 0.619 nan 8.190 nan 0.000 0.431 782 N N 3.754 122.460 118.700 0.011 0.000 2.321 782 N HA 0.331 5.068 4.740 -0.005 0.000 0.299 782 N C -0.140 175.424 175.510 0.090 0.000 1.048 782 N CA -0.455 52.650 53.050 0.091 0.000 0.836 782 N CB 1.541 40.099 38.487 0.119 0.000 1.269 782 N HN 0.796 nan 8.380 nan 0.000 0.486 783 N N 1.167 119.944 118.700 0.130 0.000 2.648 783 N HA -0.155 4.582 4.740 -0.005 0.000 0.265 783 N C 0.304 175.850 175.510 0.061 0.000 1.100 783 N CA 0.174 53.308 53.050 0.141 0.000 0.715 783 N CB -1.048 37.553 38.487 0.190 0.000 0.881 783 N HN 0.347 nan 8.380 nan 0.000 0.548 784 V N 0.742 120.638 119.914 -0.031 0.000 2.407 784 V HA -0.159 3.958 4.120 -0.005 0.000 0.248 784 V C 1.575 177.451 176.094 -0.363 0.000 1.055 784 V CA 2.025 64.169 62.300 -0.261 0.000 1.049 784 V CB -0.528 31.037 31.823 -0.428 0.000 0.662 784 V HN 0.516 nan 8.190 nan 0.000 0.455 785 F N -0.337 119.658 119.950 0.075 0.000 2.692 785 F HA 0.281 4.805 4.527 -0.005 0.000 0.303 785 F C 1.039 176.885 175.800 0.077 0.000 1.114 785 F CA -0.111 57.930 58.000 0.069 0.000 1.361 785 F CB -0.567 38.474 39.000 0.069 0.000 1.063 785 F HN 0.162 nan 8.300 nan 0.000 0.550 786 D N 1.551 122.056 120.400 0.175 0.000 2.701 786 D HA -0.286 4.351 4.640 -0.005 0.000 0.235 786 D C 0.276 176.671 176.300 0.158 0.000 1.155 786 D CA 0.419 54.501 54.000 0.136 0.000 0.649 786 D CB -0.815 40.043 40.800 0.096 0.000 1.050 786 D HN 0.218 nan 8.370 nan 0.000 0.425 787 K N 0.536 121.064 120.400 0.213 0.000 2.436 787 K HA 0.172 4.489 4.320 -0.005 0.000 0.282 787 K C -0.075 176.653 176.600 0.213 0.000 1.044 787 K CA 0.258 56.672 56.287 0.211 0.000 1.028 787 K CB 0.540 33.178 32.500 0.230 0.000 0.919 787 K HN 0.195 nan 8.250 nan 0.000 0.474 788 T N 4.910 119.533 114.554 0.114 0.000 2.728 788 T HA 0.413 4.760 4.350 -0.005 0.000 0.296 788 T C -0.777 173.950 174.700 0.045 0.000 0.940 788 T CA -0.358 61.745 62.100 0.004 0.000 1.013 788 T CB 0.002 68.787 68.868 -0.138 0.000 0.912 788 T HN 0.536 nan 8.240 nan 0.000 0.484 789 Y N 2.324 122.482 120.300 -0.237 0.000 2.829 789 Y HA 0.758 5.305 4.550 -0.004 0.000 0.322 789 Y C -2.202 173.526 175.900 -0.286 0.000 1.357 789 Y CA -2.221 55.671 58.100 -0.347 0.000 1.081 789 Y CB 0.851 38.900 38.460 -0.686 0.000 1.339 789 Y HN 0.499 nan 8.280 nan 0.000 0.469 790 Y N -0.051 120.274 120.300 0.042 0.000 2.393 790 Y HA 0.474 5.020 4.550 -0.006 0.000 0.341 790 Y C 0.849 176.915 175.900 0.276 0.000 0.988 790 Y CA -0.344 57.813 58.100 0.095 0.000 1.078 790 Y CB 2.617 41.209 38.460 0.219 0.000 1.203 790 Y HN 0.773 nan 8.280 nan 0.000 0.453 791 T N -2.390 112.377 114.554 0.356 0.000 3.023 791 T HA 0.202 4.549 4.350 -0.005 0.000 0.253 791 T C -0.057 174.910 174.700 0.444 0.000 1.038 791 T CA -0.033 62.323 62.100 0.426 0.000 0.962 791 T CB -0.167 68.831 68.868 0.217 0.000 1.018 791 T HN 0.502 nan 8.240 nan 0.000 0.521 792 N N 0.515 119.326 118.700 0.186 0.000 2.503 792 N HA 0.431 5.168 4.740 -0.005 0.000 0.287 792 N C -1.888 173.297 175.510 -0.542 0.000 1.096 792 N CA -0.773 52.108 53.050 -0.281 0.000 0.936 792 N CB 1.210 39.590 38.487 -0.179 0.000 1.570 792 N HN 0.276 nan 8.380 nan 0.000 0.504 793 I N 2.632 122.545 120.570 -1.095 0.000 2.478 793 I HA 0.629 4.796 4.170 -0.005 0.000 0.287 793 I C 0.946 176.614 176.117 -0.748 0.000 1.042 793 I CA -0.612 60.155 61.300 -0.888 0.000 1.067 793 I CB 1.843 39.371 38.000 -0.788 0.000 1.233 793 I HN 0.918 nan 8.210 nan 0.000 0.431 794 G N 5.086 113.547 108.800 -0.565 0.000 2.259 794 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 794 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 794 G C 0.135 174.934 174.900 -0.168 0.000 1.001 794 G CA -0.530 44.353 45.100 -0.361 0.000 0.627 794 G HN 0.519 nan 8.290 nan 0.000 0.501 795 F N 2.966 122.776 119.950 -0.232 0.000 2.518 795 F HA 0.464 4.987 4.527 -0.007 0.000 0.375 795 F C 1.078 176.942 175.800 0.106 0.000 1.097 795 F CA 0.142 58.136 58.000 -0.011 0.000 1.108 795 F CB -0.640 38.416 39.000 0.093 0.000 1.078 795 F HN 0.356 nan 8.300 nan 0.000 0.564 796 Y N 3.652 123.621 120.300 -0.553 0.000 3.108 796 Y HA -0.328 4.221 4.550 -0.002 0.000 0.208 796 Y C 1.106 176.825 175.900 -0.301 0.000 1.245 796 Y CA 0.921 58.752 58.100 -0.448 0.000 1.171 796 Y CB -2.401 35.717 38.460 -0.571 0.000 1.331 796 Y HN 0.796 nan 8.280 nan 0.000 0.534 797 T N -1.202 113.233 114.554 -0.199 0.000 3.946 797 T HA -0.149 4.198 4.350 -0.005 0.000 0.356 797 T C 0.217 174.737 174.700 -0.300 0.000 0.758 797 T CA 0.913 62.872 62.100 -0.235 0.000 1.911 797 T CB -1.489 67.301 68.868 -0.129 0.000 1.835 797 T HN 1.086 nan 8.240 nan 0.000 0.807 798 S N -1.190 114.313 115.700 -0.330 0.000 2.740 798 S HA 0.945 5.412 4.470 -0.005 0.000 0.300 798 S C -0.772 173.460 174.600 -0.613 0.000 1.147 798 S CA -0.408 57.549 58.200 -0.405 0.000 0.871 798 S CB 2.679 65.770 63.200 -0.182 0.000 1.173 798 S HN 1.461 nan 8.310 nan 0.000 0.510 799 A N 0.421 122.708 122.820 -0.888 0.000 2.520 799 A HA 0.801 5.118 4.320 -0.005 0.000 0.298 799 A C -0.823 176.340 177.584 -0.702 0.000 1.051 799 A CA -0.662 50.826 52.037 -0.915 0.000 0.690 799 A CB 1.674 19.972 19.000 -1.170 0.000 1.281 799 A HN 0.819 nan 8.150 nan 0.000 0.402 800 S N 0.776 116.317 115.700 -0.264 0.000 2.519 800 S HA 0.598 5.065 4.470 -0.005 0.000 0.309 800 S C -1.265 173.405 174.600 0.117 0.000 1.100 800 S CA -0.204 57.986 58.200 -0.016 0.000 1.059 800 S CB 0.443 63.647 63.200 0.007 0.000 1.008 800 S HN 0.458 nan 8.310 nan 0.000 0.478 801 Y N 1.722 122.160 120.300 0.231 0.000 2.346 801 Y HA 0.451 4.998 4.550 -0.006 0.000 0.330 801 Y C 1.269 177.077 175.900 -0.154 0.000 1.178 801 Y CA -0.118 57.955 58.100 -0.045 0.000 1.331 801 Y CB 0.409 38.880 38.460 0.019 0.000 1.253 801 Y HN 0.754 nan 8.280 nan 0.000 0.529 802 G N 1.805 110.346 108.800 -0.432 0.000 2.599 802 G HA2 0.090 4.047 3.960 -0.005 0.000 0.264 802 G HA3 0.090 4.047 3.960 -0.005 0.000 0.264 802 G C -0.668 174.013 174.900 -0.365 0.000 1.200 802 G CA -0.791 44.017 45.100 -0.486 0.000 0.896 802 G HN 0.556 nan 8.290 nan 0.000 0.536 803 D N 1.304 121.652 120.400 -0.088 0.000 2.493 803 D HA 0.143 4.780 4.640 -0.005 0.000 0.240 803 D C -1.706 174.477 176.300 -0.196 0.000 1.142 803 D CA -0.162 53.712 54.000 -0.209 0.000 0.872 803 D CB 1.218 42.120 40.800 0.170 0.000 1.173 803 D HN 0.021 nan 8.370 nan 0.000 0.467 804 P HA 0.055 nan 4.420 nan 0.000 0.274 804 P C 0.248 177.636 177.300 0.148 0.000 1.260 804 P CA -0.526 62.516 63.100 -0.096 0.000 0.793 804 P CB 0.588 32.206 31.700 -0.136 0.000 1.048 805 R N 1.583 122.153 120.500 0.117 0.000 2.481 805 R HA -0.080 4.257 4.340 -0.005 0.000 0.291 805 R C -0.039 176.277 176.300 0.026 0.000 0.934 805 R CA 1.043 57.187 56.100 0.074 0.000 1.116 805 R CB -0.832 29.486 30.300 0.031 0.000 0.895 805 R HN 0.697 nan 8.270 nan 0.000 0.410 806 N N 2.357 121.035 118.700 -0.038 0.000 2.284 806 N HA 0.443 5.180 4.740 -0.005 0.000 0.289 806 N C -1.696 173.700 175.510 -0.190 0.000 1.179 806 N CA -0.911 51.999 53.050 -0.233 0.000 0.774 806 N CB 1.301 39.672 38.487 -0.194 0.000 1.548 806 N HN 0.162 nan 8.380 nan 0.000 0.473 807 L N 0.298 121.368 121.223 -0.255 0.000 2.330 807 L HA 0.714 5.051 4.340 -0.005 0.000 0.271 807 L C -0.604 176.117 176.870 -0.248 0.000 1.013 807 L CA -0.734 53.954 54.840 -0.253 0.000 0.816 807 L CB 1.778 43.702 42.059 -0.225 0.000 1.287 807 L HN 0.778 nan 8.230 nan 0.000 0.435 808 M N 1.982 121.378 119.600 -0.341 0.000 2.267 808 M HA 0.601 5.078 4.480 -0.005 0.000 0.289 808 M C -1.894 174.177 176.300 -0.383 0.000 1.043 808 M CA -0.048 55.113 55.300 -0.231 0.000 0.928 808 M CB 1.423 33.950 32.600 -0.122 0.000 1.613 808 M HN 0.244 nan 8.290 nan 0.000 0.450 809 F N 2.442 122.364 119.950 -0.048 0.000 2.480 809 F HA 0.854 5.378 4.527 -0.006 0.000 0.329 809 F C -0.113 175.686 175.800 -0.002 0.000 1.091 809 F CA -0.146 57.839 58.000 -0.024 0.000 0.972 809 F CB 2.285 41.268 39.000 -0.027 0.000 1.150 809 F HN 0.691 nan 8.300 nan 0.000 0.467 810 S N -0.372 115.439 115.700 0.186 0.000 2.537 810 S HA 0.660 5.127 4.470 -0.005 0.000 0.271 810 S C -1.119 173.555 174.600 0.123 0.000 1.148 810 S CA -1.176 57.105 58.200 0.136 0.000 0.868 810 S CB 1.520 64.771 63.200 0.084 0.000 1.115 810 S HN 0.541 nan 8.310 nan 0.000 0.461 811 T N 0.025 114.653 114.554 0.124 0.000 2.888 811 T HA 0.749 5.096 4.350 -0.005 0.000 0.284 811 T C -0.477 174.299 174.700 0.126 0.000 1.017 811 T CA -0.899 61.272 62.100 0.119 0.000 1.022 811 T CB 1.600 70.542 68.868 0.124 0.000 1.013 811 T HN 0.776 nan 8.240 nan 0.000 0.465 812 R N 1.336 121.904 120.500 0.115 0.000 2.561 812 R HA 0.447 4.784 4.340 -0.005 0.000 0.297 812 R C -1.966 174.449 176.300 0.192 0.000 0.969 812 R CA -0.813 55.355 56.100 0.114 0.000 0.879 812 R CB 1.384 31.688 30.300 0.006 0.000 1.178 812 R HN 0.780 nan 8.270 nan 0.000 0.445 813 W N 5.743 127.038 121.300 -0.009 0.000 2.361 813 W HA 0.364 5.020 4.660 -0.005 0.000 0.314 813 W C -1.546 174.865 176.519 -0.180 0.000 1.041 813 W CA -1.347 55.979 57.345 -0.031 0.000 1.241 813 W CB 1.005 30.495 29.460 0.051 0.000 1.279 813 W HN 0.564 nan 8.180 nan 0.000 0.436 814 D N 6.558 126.992 120.400 0.057 0.000 2.313 814 D HA 0.242 4.879 4.640 -0.005 0.000 0.239 814 D C -0.005 176.220 176.300 -0.126 0.000 1.142 814 D CA 0.048 53.910 54.000 -0.229 0.000 0.847 814 D CB 0.436 41.200 40.800 -0.059 0.000 1.082 814 D HN -0.030 nan 8.370 nan 0.000 0.480 815 F N 0.000 119.892 119.950 -0.096 0.000 2.286 815 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 815 F CA 0.000 58.050 58.000 0.082 0.000 1.383 815 F CB 0.000 39.040 39.000 0.067 0.000 1.145 815 F HN 0.000 nan 8.300 nan 0.000 0.574