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 1w8o_1_A DATA FIRST_RESID 47 DATA SEQUENCE GEPLYTEQDL AVNGREGFPN YRIPALTVTP DGDLLASYDG RPTGIGAPGP DATA SEQUENCE NSILQRRSTD GGRTWGEQQV VSAGQTTAPI KGFSDPSYLV DRETGTIFNF DATA SEQUENCE HVYSQRQGFA GSRPGTDPAD PNVLHANVAT STDGGLTWSH RTITADITPD DATA SEQUENCE PGWRSRFAAS GEGIQLRYGP HAGRLIQQYT IINAAGAFQA VSVYSDDHGR DATA SEQUENCE TWRAGEAVGV GMDENKTVEL SDGRVLLNSR DSARSGYRKV AVSTDGGHSY DATA SEQUENCE GPVTIDRDLP DPTNNASIIR AFPDAPAGSA RAKVLLFSNA ASQTSRSQGT DATA SEQUENCE IRMScDDGQT WPVSKVFQPG SMSYSTLTAL PDGTYGLLYE PGTGIRYANF DATA SEQUENCE NLAWLGGIcA PFTIPDVALE PGQQVTVPVA VTNQSGIAVP KPSLQLDASP DATA SEQUENCE DWQVQGSVEP LMPGRQAKGQ VTITVPAGTT PGRYRVGATL RTSAGNASTT DATA SEQUENCE FTVTVGLLDQ ARMSIADVDS EETAREDGRA SNVIDGNPST FWHTEWSRAD DATA SEQUENCE APGYPHRISL DLGGTHTISG LQYTRRQNSA NEQVADYEIY TSLNGTTWDG DATA SEQUENCE PVASGRFTTS LAPQRAVFPA RDARYIRLVA LSEQTGHKYA AVAELEVEGQ DATA SEQUENCE R 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 47 G C 0.000 174.963 174.900 0.104 0.000 0.946 47 G CA 0.000 45.155 45.100 0.091 0.000 0.502 48 E N 0.876 121.136 120.200 0.100 0.000 2.324 48 E HA 0.462 4.813 4.350 0.002 0.000 0.271 48 E C -2.013 174.679 176.600 0.152 0.000 1.028 48 E CA -1.004 55.462 56.400 0.110 0.000 0.890 48 E CB 0.661 30.417 29.700 0.092 0.000 1.004 48 E HN 0.166 nan 8.360 nan 0.000 0.431 49 P HA 0.031 nan 4.420 nan 0.000 0.265 49 P C -1.257 176.206 177.300 0.271 0.000 1.193 49 P CA -0.067 63.200 63.100 0.279 0.000 0.765 49 P CB 0.468 32.345 31.700 0.296 0.000 0.823 50 L N 4.947 126.354 121.223 0.308 0.000 2.409 50 L HA 0.623 4.964 4.340 0.002 0.000 0.272 50 L C -1.855 175.095 176.870 0.133 0.000 0.980 50 L CA -0.754 54.200 54.840 0.190 0.000 0.826 50 L CB 1.406 43.539 42.059 0.124 0.000 1.268 50 L HN 0.309 nan 8.230 nan 0.000 0.407 51 Y N 3.925 124.168 120.300 -0.094 0.000 2.298 51 Y HA 0.620 5.171 4.550 0.002 0.000 0.322 51 Y C -0.935 174.885 175.900 -0.133 0.000 1.138 51 Y CA -0.120 57.794 58.100 -0.310 0.000 1.127 51 Y CB 1.659 39.671 38.460 -0.746 0.000 1.178 51 Y HN 0.794 nan 8.280 nan 0.000 0.428 52 T N 1.966 116.220 114.554 -0.501 0.000 2.906 52 T HA 0.792 5.143 4.350 0.002 0.000 0.295 52 T C -1.093 173.375 174.700 -0.387 0.000 1.061 52 T CA -0.906 61.038 62.100 -0.260 0.000 1.000 52 T CB 2.624 71.428 68.868 -0.106 0.000 1.103 52 T HN 0.601 nan 8.240 nan 0.000 0.486 53 E N 0.979 121.092 120.200 -0.145 0.000 2.367 53 E HA 0.562 4.913 4.350 0.002 0.000 0.273 53 E C -1.226 175.365 176.600 -0.016 0.000 0.903 53 E CA -1.092 55.245 56.400 -0.105 0.000 0.764 53 E CB 2.596 32.307 29.700 0.018 0.000 1.252 53 E HN 0.848 nan 8.360 nan 0.000 0.446 54 Q N 0.755 120.548 119.800 -0.013 0.000 2.353 54 Q HA 0.369 4.711 4.340 0.002 0.000 0.275 54 Q C -1.545 174.391 176.000 -0.108 0.000 1.029 54 Q CA -0.969 54.825 55.803 -0.016 0.000 0.848 54 Q CB 1.645 30.416 28.738 0.055 0.000 1.390 54 Q HN 0.235 nan 8.270 nan 0.000 0.401 55 D N 2.663 122.982 120.400 -0.135 0.000 2.390 55 D HA 0.140 4.781 4.640 0.002 0.000 0.249 55 D C 0.492 176.627 176.300 -0.275 0.000 1.144 55 D CA 0.132 54.004 54.000 -0.213 0.000 0.880 55 D CB 1.357 42.055 40.800 -0.170 0.000 1.182 55 D HN 0.591 nan 8.370 nan 0.000 0.451 56 L N 0.616 121.600 121.223 -0.399 0.000 2.470 56 L HA 0.269 4.610 4.340 0.002 0.000 0.219 56 L C 0.752 177.329 176.870 -0.489 0.000 1.071 56 L CA 0.268 54.822 54.840 -0.477 0.000 0.850 56 L CB 0.265 41.940 42.059 -0.640 0.000 1.040 56 L HN 0.309 nan 8.230 nan 0.000 0.475 57 A N 0.136 122.598 122.820 -0.597 0.000 2.459 57 A HA 0.662 4.984 4.320 0.002 0.000 0.296 57 A C -1.231 176.074 177.584 -0.465 0.000 1.039 57 A CA -0.310 51.270 52.037 -0.762 0.000 0.698 57 A CB 1.825 19.942 19.000 -1.472 0.000 1.261 57 A HN -0.162 nan 8.150 nan 0.000 0.405 58 V N 3.132 122.902 119.914 -0.241 0.000 2.444 58 V HA 0.292 4.413 4.120 0.002 0.000 0.294 58 V C -0.356 175.847 176.094 0.182 0.000 1.022 58 V CA -1.154 61.127 62.300 -0.032 0.000 0.850 58 V CB 1.711 33.514 31.823 -0.033 0.000 0.992 58 V HN 0.881 nan 8.190 nan 0.000 0.426 59 N N 3.360 122.178 118.700 0.196 0.000 2.359 59 N HA 0.218 4.960 4.740 0.002 0.000 0.261 59 N C 1.275 176.858 175.510 0.123 0.000 1.267 59 N CA 1.539 54.702 53.050 0.189 0.000 0.864 59 N CB 0.928 39.459 38.487 0.074 0.000 1.063 59 N HN 1.184 nan 8.380 nan 0.000 0.474 60 G N 1.703 110.567 108.800 0.108 0.000 2.195 60 G HA2 -0.276 3.686 3.960 0.002 0.000 0.246 60 G HA3 -0.276 3.686 3.960 0.002 0.000 0.246 60 G C 0.078 175.038 174.900 0.100 0.000 0.984 60 G CA -0.207 44.934 45.100 0.067 0.000 0.633 60 G HN 0.585 nan 8.290 nan 0.000 0.525 61 R N 0.199 120.811 120.500 0.186 0.000 2.589 61 R HA 0.556 4.897 4.340 0.002 0.000 0.293 61 R C 0.263 176.717 176.300 0.257 0.000 0.963 61 R CA -0.463 55.734 56.100 0.162 0.000 0.905 61 R CB 0.952 31.316 30.300 0.107 0.000 1.144 61 R HN 0.186 nan 8.270 nan 0.000 0.459 62 E N 0.568 120.873 120.200 0.175 0.000 2.868 62 E HA -0.233 4.118 4.350 0.002 0.000 0.278 62 E C 0.580 177.341 176.600 0.269 0.000 1.009 62 E CA 1.220 57.741 56.400 0.200 0.000 0.856 62 E CB -1.555 28.262 29.700 0.194 0.000 1.428 62 E HN 1.209 nan 8.360 nan 0.000 0.423 63 G N -1.151 107.728 108.800 0.131 0.000 2.229 63 G HA2 -0.181 3.780 3.960 0.002 0.000 0.189 63 G HA3 -0.181 3.780 3.960 0.002 0.000 0.189 63 G C -0.074 174.503 174.900 -0.538 0.000 1.000 63 G CA -0.131 44.877 45.100 -0.154 0.000 0.663 63 G HN 0.149 nan 8.290 nan 0.000 0.493 64 F N 0.173 120.065 119.950 -0.097 0.000 2.588 64 F HA 0.572 5.100 4.527 0.002 0.000 0.310 64 F C -1.666 173.945 175.800 -0.315 0.000 1.082 64 F CA -1.845 55.973 58.000 -0.303 0.000 0.929 64 F CB 2.349 40.970 39.000 -0.631 0.000 1.254 64 F HN -0.175 nan 8.300 nan 0.000 0.455 65 P HA -0.066 nan 4.420 nan 0.000 0.236 65 P C -0.591 176.652 177.300 -0.095 0.000 1.177 65 P CA 0.971 64.033 63.100 -0.063 0.000 0.773 65 P CB 0.620 32.294 31.700 -0.044 0.000 0.878 66 N N -0.878 117.700 118.700 -0.203 0.000 2.406 66 N HA 0.185 4.926 4.740 0.002 0.000 0.283 66 N C -1.876 173.416 175.510 -0.362 0.000 1.074 66 N CA -0.353 52.589 53.050 -0.180 0.000 0.916 66 N CB 1.537 39.962 38.487 -0.102 0.000 1.639 66 N HN -0.281 nan 8.380 nan 0.000 0.485 67 Y N 1.469 121.736 120.300 -0.056 0.000 2.425 67 Y HA 0.592 5.143 4.550 0.002 0.000 0.344 67 Y C 0.304 176.130 175.900 -0.123 0.000 0.969 67 Y CA -0.599 57.443 58.100 -0.096 0.000 1.052 67 Y CB 1.903 40.267 38.460 -0.160 0.000 1.215 67 Y HN 0.284 nan 8.280 nan 0.000 0.451 68 R N 2.265 122.802 120.500 0.062 0.000 2.716 68 R HA 0.598 4.940 4.340 0.002 0.000 0.271 68 R C -1.774 174.525 176.300 -0.002 0.000 1.028 68 R CA -1.034 55.041 56.100 -0.042 0.000 0.883 68 R CB 2.374 32.601 30.300 -0.122 0.000 1.250 68 R HN 0.649 nan 8.270 nan 0.000 0.465 69 I N -0.058 120.483 120.570 -0.048 0.000 6.421 69 I HA -0.113 4.058 4.170 0.002 0.000 0.126 69 I C -2.565 173.633 176.117 0.135 0.000 1.825 69 I CA -0.501 60.825 61.300 0.044 0.000 2.037 69 I CB -1.706 36.314 38.000 0.033 0.000 3.486 69 I HN 0.498 nan 8.210 nan 0.000 0.169 70 P HA 0.550 nan 4.420 nan 0.000 0.279 70 P C -0.431 176.965 177.300 0.160 0.000 1.239 70 P CA -0.077 63.123 63.100 0.167 0.000 0.789 70 P CB 2.185 33.974 31.700 0.148 0.000 0.933 71 A N 3.232 126.148 122.820 0.159 0.000 2.422 71 A HA 0.719 5.040 4.320 0.002 0.000 0.302 71 A C -1.594 176.206 177.584 0.361 0.000 1.041 71 A CA -0.663 51.482 52.037 0.180 0.000 0.708 71 A CB 1.194 20.180 19.000 -0.024 0.000 1.257 71 A HN 0.528 nan 8.150 nan 0.000 0.414 72 L N 1.259 122.729 121.223 0.411 0.000 2.455 72 L HA 0.902 5.244 4.340 0.002 0.000 0.264 72 L C -0.336 176.700 176.870 0.276 0.000 0.968 72 L CA 0.368 55.429 54.840 0.369 0.000 0.827 72 L CB 2.348 44.577 42.059 0.283 0.000 1.317 72 L HN 0.919 nan 8.230 nan 0.000 0.407 73 T N 2.489 117.089 114.554 0.076 0.000 2.792 73 T HA 0.732 5.083 4.350 0.002 0.000 0.303 73 T C -1.815 172.836 174.700 -0.083 0.000 1.310 73 T CA -0.346 61.736 62.100 -0.030 0.000 1.007 73 T CB 1.434 70.217 68.868 -0.141 0.000 1.335 73 T HN 0.386 nan 8.240 nan 0.000 0.504 74 V N 2.990 122.868 119.914 -0.061 0.000 2.495 74 V HA 0.581 4.702 4.120 0.002 0.000 0.298 74 V C 0.859 176.900 176.094 -0.088 0.000 1.031 74 V CA -0.741 61.513 62.300 -0.077 0.000 0.871 74 V CB 1.584 33.376 31.823 -0.051 0.000 0.988 74 V HN 1.127 nan 8.190 nan 0.000 0.432 75 T N 2.358 116.846 114.554 -0.109 0.000 2.828 75 T HA 0.279 4.631 4.350 0.002 0.000 0.290 75 T C -1.678 172.976 174.700 -0.076 0.000 1.019 75 T CA -1.453 60.586 62.100 -0.102 0.000 1.031 75 T CB 1.149 69.945 68.868 -0.120 0.000 1.001 75 T HN 0.434 nan 8.240 nan 0.000 0.531 76 P HA -0.072 nan 4.420 nan 0.000 0.216 76 P C 0.854 178.118 177.300 -0.060 0.000 1.150 76 P CA 0.998 64.066 63.100 -0.053 0.000 0.843 76 P CB 0.006 31.673 31.700 -0.054 0.000 0.787 77 D N -2.261 118.094 120.400 -0.075 0.000 2.349 77 D HA 0.094 4.736 4.640 0.002 0.000 0.224 77 D C 1.540 177.791 176.300 -0.081 0.000 1.029 77 D CA 1.117 55.072 54.000 -0.075 0.000 0.879 77 D CB -0.245 40.506 40.800 -0.082 0.000 0.906 77 D HN 0.184 nan 8.370 nan 0.000 0.528 78 G N 1.019 109.767 108.800 -0.087 0.000 2.159 78 G HA2 -0.207 3.754 3.960 0.002 0.000 0.227 78 G HA3 -0.207 3.754 3.960 0.002 0.000 0.227 78 G C -0.227 174.597 174.900 -0.126 0.000 0.986 78 G CA -0.359 44.684 45.100 -0.095 0.000 0.651 78 G HN 0.178 nan 8.290 nan 0.000 0.523 79 D N 0.233 120.551 120.400 -0.136 0.000 2.341 79 D HA 0.547 5.188 4.640 0.002 0.000 0.245 79 D C 0.545 176.737 176.300 -0.181 0.000 1.106 79 D CA -0.071 53.824 54.000 -0.175 0.000 0.905 79 D CB 1.309 42.015 40.800 -0.157 0.000 1.202 79 D HN 0.106 nan 8.370 nan 0.000 0.426 80 L N 1.555 122.624 121.223 -0.255 0.000 2.325 80 L HA 0.407 4.748 4.340 0.002 0.000 0.279 80 L C -0.199 176.615 176.870 -0.094 0.000 1.054 80 L CA -0.312 54.416 54.840 -0.188 0.000 0.804 80 L CB 0.877 42.769 42.059 -0.278 0.000 1.200 80 L HN 0.151 nan 8.230 nan 0.000 0.436 81 L N 2.955 124.176 121.223 -0.004 0.000 2.356 81 L HA 0.821 5.162 4.340 0.002 0.000 0.277 81 L C -0.310 176.735 176.870 0.291 0.000 0.996 81 L CA -0.708 54.192 54.840 0.100 0.000 0.822 81 L CB 1.781 43.752 42.059 -0.147 0.000 1.256 81 L HN 0.694 nan 8.230 nan 0.000 0.413 82 A N 2.264 125.335 122.820 0.419 0.000 2.318 82 A HA 0.755 5.076 4.320 0.002 0.000 0.317 82 A C -0.534 177.231 177.584 0.302 0.000 1.159 82 A CA -0.406 51.838 52.037 0.345 0.000 0.799 82 A CB 1.779 20.821 19.000 0.071 0.000 1.194 82 A HN 0.570 nan 8.150 nan 0.000 0.479 83 S N 1.191 117.042 115.700 0.251 0.000 2.568 83 S HA 0.938 5.409 4.470 0.002 0.000 0.293 83 S C -1.197 173.384 174.600 -0.032 0.000 1.089 83 S CA -0.431 57.694 58.200 -0.124 0.000 0.945 83 S CB 0.978 63.960 63.200 -0.363 0.000 1.077 83 S HN 1.395 nan 8.310 nan 0.000 0.485 84 Y N -0.558 119.675 120.300 -0.113 0.000 2.732 84 Y HA 0.531 5.082 4.550 0.002 0.000 0.342 84 Y C -1.489 174.337 175.900 -0.124 0.000 1.203 84 Y CA -1.357 56.685 58.100 -0.096 0.000 1.092 84 Y CB -0.023 38.389 38.460 -0.081 0.000 1.345 84 Y HN 0.362 nan 8.280 nan 0.000 0.458 85 D N 0.915 121.353 120.400 0.064 0.000 2.304 85 D HA 0.465 5.106 4.640 0.002 0.000 0.250 85 D C 0.018 176.271 176.300 -0.079 0.000 1.107 85 D CA 0.396 54.354 54.000 -0.069 0.000 0.885 85 D CB 1.630 42.393 40.800 -0.060 0.000 1.192 85 D HN 0.965 nan 8.370 nan 0.000 0.436 86 G N 1.768 110.296 108.800 -0.453 0.000 2.322 86 G HA2 0.470 4.431 3.960 0.002 0.000 0.309 86 G HA3 0.470 4.431 3.960 0.002 0.000 0.309 86 G C -0.278 174.258 174.900 -0.607 0.000 1.121 86 G CA -0.722 43.718 45.100 -1.100 0.000 0.886 86 G HN 0.286 nan 8.290 nan 0.000 0.447 87 R N 3.534 123.862 120.500 -0.287 0.000 2.352 87 R HA 0.224 4.565 4.340 0.002 0.000 0.304 87 R C -1.965 174.384 176.300 0.081 0.000 1.104 87 R CA -1.597 54.469 56.100 -0.056 0.000 0.991 87 R CB 2.466 32.711 30.300 -0.090 0.000 1.140 87 R HN 0.320 nan 8.270 nan 0.000 0.540 88 P HA -0.121 nan 4.420 nan 0.000 0.222 88 P C 0.965 178.279 177.300 0.022 0.000 1.147 88 P CA 1.282 64.450 63.100 0.112 0.000 0.790 88 P CB 0.355 32.103 31.700 0.081 0.000 0.780 89 T N -6.405 108.155 114.554 0.010 0.000 3.132 89 T HA 0.478 4.829 4.350 0.002 0.000 0.274 89 T C 1.293 175.979 174.700 -0.024 0.000 1.011 89 T CA 0.214 62.306 62.100 -0.012 0.000 0.899 89 T CB -0.484 68.376 68.868 -0.015 0.000 1.089 89 T HN 0.193 nan 8.240 nan 0.000 0.543 90 G N 2.084 110.866 108.800 -0.030 0.000 2.148 90 G HA2 -0.216 3.745 3.960 0.002 0.000 0.254 90 G HA3 -0.216 3.745 3.960 0.002 0.000 0.254 90 G C -0.009 174.861 174.900 -0.050 0.000 0.981 90 G CA 0.397 45.471 45.100 -0.044 0.000 0.670 90 G HN 1.133 nan 8.290 nan 0.000 0.528 91 I N -2.727 117.814 120.570 -0.048 0.000 2.892 91 I HA 0.913 5.084 4.170 0.002 0.000 0.306 91 I C 0.805 176.884 176.117 -0.063 0.000 1.078 91 I CA -0.958 60.310 61.300 -0.053 0.000 1.032 91 I CB 1.601 39.575 38.000 -0.043 0.000 1.229 91 I HN 0.184 nan 8.210 nan 0.000 0.435 92 G N 1.561 110.317 108.800 -0.074 0.000 2.553 92 G HA2 0.533 4.494 3.960 0.002 0.000 0.278 92 G HA3 0.533 4.494 3.960 0.002 0.000 0.278 92 G C -0.002 174.852 174.900 -0.077 0.000 1.349 92 G CA -0.361 44.686 45.100 -0.088 0.000 1.037 92 G HN 1.093 nan 8.290 nan 0.000 0.508 93 A N 0.291 123.059 122.820 -0.086 0.000 2.561 93 A HA 0.379 4.700 4.320 0.002 0.000 0.234 93 A C -1.150 176.396 177.584 -0.063 0.000 1.055 93 A CA -0.287 51.705 52.037 -0.074 0.000 0.756 93 A CB 0.103 19.059 19.000 -0.073 0.000 0.986 93 A HN 0.453 nan 8.150 nan 0.000 0.505 94 P HA 0.139 nan 4.420 nan 0.000 0.249 94 P C 0.633 177.897 177.300 -0.061 0.000 1.583 94 P CA 0.251 63.309 63.100 -0.070 0.000 0.988 94 P CB -0.272 31.388 31.700 -0.067 0.000 1.530 95 G N 2.990 111.758 108.800 -0.053 0.000 2.484 95 G HA2 0.091 4.052 3.960 0.002 0.000 0.235 95 G HA3 0.091 4.052 3.960 0.002 0.000 0.235 95 G C -1.957 172.919 174.900 -0.041 0.000 1.282 95 G CA -0.756 44.319 45.100 -0.041 0.000 0.857 95 G HN 0.108 nan 8.290 nan 0.000 0.571 96 P HA 0.081 nan 4.420 nan 0.000 0.225 96 P C -0.462 176.858 177.300 0.034 0.000 1.768 96 P CA -0.481 62.614 63.100 -0.008 0.000 0.943 96 P CB -0.015 31.689 31.700 0.008 0.000 1.936 97 N N 0.314 119.021 118.700 0.011 0.000 2.445 97 N HA 0.263 5.004 4.740 0.002 0.000 0.264 97 N C 0.198 175.755 175.510 0.078 0.000 1.227 97 N CA -0.045 53.021 53.050 0.027 0.000 0.963 97 N CB 0.525 38.995 38.487 -0.028 0.000 1.188 97 N HN 0.071 nan 8.380 nan 0.000 0.491 98 S N 0.328 116.034 115.700 0.009 0.000 2.536 98 S HA 0.522 4.993 4.470 0.002 0.000 0.298 98 S C -0.190 174.300 174.600 -0.183 0.000 1.083 98 S CA -0.749 57.440 58.200 -0.019 0.000 0.995 98 S CB 1.280 64.500 63.200 0.034 0.000 1.058 98 S HN 0.268 nan 8.310 nan 0.000 0.488 99 I N 3.324 123.744 120.570 -0.250 0.000 2.325 99 I HA 0.344 4.515 4.170 0.002 0.000 0.291 99 I C -0.267 175.614 176.117 -0.392 0.000 1.019 99 I CA -0.124 60.944 61.300 -0.387 0.000 1.302 99 I CB 0.008 37.643 38.000 -0.607 0.000 1.401 99 I HN 0.458 nan 8.210 nan 0.000 0.485 100 L N 5.828 126.769 121.223 -0.469 0.000 2.313 100 L HA 0.615 4.956 4.340 0.002 0.000 0.268 100 L C -0.157 176.380 176.870 -0.556 0.000 1.010 100 L CA -0.728 53.817 54.840 -0.491 0.000 0.814 100 L CB 1.817 43.532 42.059 -0.572 0.000 1.304 100 L HN 0.535 nan 8.230 nan 0.000 0.441 101 Q N 1.120 120.722 119.800 -0.329 0.000 2.340 101 Q HA 0.510 4.851 4.340 0.002 0.000 0.276 101 Q C -1.680 174.327 176.000 0.011 0.000 1.048 101 Q CA -0.795 54.932 55.803 -0.127 0.000 0.832 101 Q CB 2.712 31.487 28.738 0.062 0.000 1.373 101 Q HN 0.587 nan 8.270 nan 0.000 0.409 102 R N 1.996 122.579 120.500 0.138 0.000 2.670 102 R HA 0.560 4.901 4.340 0.002 0.000 0.289 102 R C -0.859 175.677 176.300 0.393 0.000 0.965 102 R CA -0.856 55.403 56.100 0.265 0.000 0.899 102 R CB 2.386 32.863 30.300 0.294 0.000 1.173 102 R HN 0.500 nan 8.270 nan 0.000 0.456 103 R N 0.886 121.560 120.500 0.291 0.000 2.562 103 R HA 0.350 4.691 4.340 0.002 0.000 0.298 103 R C -1.163 175.039 176.300 -0.163 0.000 0.961 103 R CA -0.296 55.861 56.100 0.095 0.000 0.881 103 R CB 2.036 32.349 30.300 0.022 0.000 1.159 103 R HN 0.551 nan 8.270 nan 0.000 0.450 104 S N 1.321 116.646 115.700 -0.625 0.000 2.498 104 S HA 0.177 4.648 4.470 0.002 0.000 0.317 104 S C 0.529 174.813 174.600 -0.527 0.000 1.090 104 S CA -0.578 57.072 58.200 -0.918 0.000 1.089 104 S CB 1.315 63.426 63.200 -1.814 0.000 0.997 104 S HN 0.721 nan 8.310 nan 0.000 0.470 105 T N 0.263 114.600 114.554 -0.361 0.000 3.105 105 T HA 0.180 4.531 4.350 0.002 0.000 0.253 105 T C 0.130 174.698 174.700 -0.220 0.000 1.047 105 T CA 0.041 61.995 62.100 -0.243 0.000 0.944 105 T CB -0.296 68.474 68.868 -0.164 0.000 1.016 105 T HN 0.625 nan 8.240 nan 0.000 0.544 106 D N 0.192 120.431 120.400 -0.269 0.000 2.788 106 D HA 0.349 4.990 4.640 0.002 0.000 0.289 106 D C 1.287 177.462 176.300 -0.209 0.000 1.340 106 D CA -0.446 53.434 54.000 -0.202 0.000 0.831 106 D CB -0.298 40.407 40.800 -0.159 0.000 1.103 106 D HN 0.323 nan 8.370 nan 0.000 0.476 107 G N -0.422 108.232 108.800 -0.243 0.000 2.153 107 G HA2 -0.058 3.903 3.960 0.002 0.000 0.252 107 G HA3 -0.058 3.903 3.960 0.002 0.000 0.252 107 G C 1.129 175.910 174.900 -0.198 0.000 0.994 107 G CA 0.341 45.326 45.100 -0.193 0.000 0.698 107 G HN 1.520 nan 8.290 nan 0.000 0.521 108 G N -1.517 107.049 108.800 -0.390 0.000 2.179 108 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 108 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 108 G C 0.996 175.838 174.900 -0.096 0.000 0.990 108 G CA 0.996 45.864 45.100 -0.387 0.000 0.646 108 G HN 0.861 nan 8.290 nan 0.000 0.517 109 R N 0.248 120.668 120.500 -0.134 0.000 2.093 109 R HA 0.182 4.524 4.340 0.002 0.000 0.224 109 R C 1.370 177.683 176.300 0.021 0.000 1.101 109 R CA 1.680 57.779 56.100 -0.001 0.000 0.979 109 R CB -0.035 30.249 30.300 -0.026 0.000 0.877 109 R HN 0.637 nan 8.270 nan 0.000 0.441 110 T N -2.827 111.635 114.554 -0.153 0.000 2.909 110 T HA 0.484 4.835 4.350 0.002 0.000 0.299 110 T C -1.360 173.171 174.700 -0.281 0.000 1.073 110 T CA -0.910 61.158 62.100 -0.055 0.000 0.999 110 T CB 1.674 70.523 68.868 -0.032 0.000 1.098 110 T HN 0.111 nan 8.240 nan 0.000 0.477 111 W N 0.593 121.861 121.300 -0.053 0.000 2.736 111 W HA 0.691 5.352 4.660 0.002 0.000 0.335 111 W C 0.709 177.210 176.519 -0.030 0.000 1.059 111 W CA -0.613 56.699 57.345 -0.057 0.000 1.226 111 W CB 1.951 31.371 29.460 -0.067 0.000 1.416 111 W HN 1.189 nan 8.180 nan 0.000 0.505 112 G N 1.024 109.926 108.800 0.170 0.000 2.588 112 G HA2 0.273 4.234 3.960 0.002 0.000 0.278 112 G HA3 0.273 4.234 3.960 0.002 0.000 0.278 112 G C -0.237 174.742 174.900 0.132 0.000 1.307 112 G CA -0.592 44.573 45.100 0.108 0.000 1.016 112 G HN 0.340 nan 8.290 nan 0.000 0.503 113 E N -0.209 120.047 120.200 0.093 0.000 2.390 113 E HA 0.064 4.415 4.350 0.002 0.000 0.261 113 E C 0.375 177.037 176.600 0.103 0.000 1.076 113 E CA -0.156 56.299 56.400 0.091 0.000 0.905 113 E CB 0.866 30.608 29.700 0.070 0.000 0.984 113 E HN 0.523 nan 8.360 nan 0.000 0.427 114 Q N 1.702 121.565 119.800 0.105 0.000 2.289 114 Q HA -0.002 4.340 4.340 0.002 0.000 0.273 114 Q C -0.621 175.432 176.000 0.089 0.000 1.029 114 Q CA 0.433 56.299 55.803 0.104 0.000 0.896 114 Q CB 0.459 29.281 28.738 0.139 0.000 1.182 114 Q HN 0.302 nan 8.270 nan 0.000 0.385 115 Q N 1.929 121.764 119.800 0.058 0.000 2.399 115 Q HA 0.523 4.864 4.340 0.002 0.000 0.276 115 Q C -1.301 174.706 176.000 0.013 0.000 1.098 115 Q CA -1.031 54.807 55.803 0.059 0.000 0.827 115 Q CB 2.452 31.240 28.738 0.083 0.000 1.386 115 Q HN 0.451 nan 8.270 nan 0.000 0.443 116 V N 2.142 122.070 119.914 0.024 0.000 2.383 116 V HA 0.083 4.204 4.120 0.002 0.000 0.275 116 V C 0.806 176.856 176.094 -0.073 0.000 1.036 116 V CA -0.073 62.209 62.300 -0.030 0.000 0.889 116 V CB 1.188 33.018 31.823 0.012 0.000 0.985 116 V HN 0.728 nan 8.190 nan 0.000 0.459 117 V N 3.483 123.260 119.914 -0.228 0.000 2.331 117 V HA 0.023 4.145 4.120 0.002 0.000 0.242 117 V C 0.857 176.787 176.094 -0.273 0.000 1.034 117 V CA 1.290 63.341 62.300 -0.415 0.000 1.027 117 V CB 0.281 31.639 31.823 -0.776 0.000 0.667 117 V HN 0.833 nan 8.190 nan 0.000 0.457 118 S N -0.060 115.412 115.700 -0.380 0.000 2.733 118 S HA 0.744 5.215 4.470 0.002 0.000 0.294 118 S C -0.398 173.989 174.600 -0.356 0.000 1.149 118 S CA -0.377 57.490 58.200 -0.555 0.000 1.034 118 S CB 1.623 64.241 63.200 -0.970 0.000 1.015 118 S HN 0.467 nan 8.310 nan 0.000 0.486 119 A N 2.621 125.294 122.820 -0.245 0.000 2.276 119 A HA 0.743 5.065 4.320 0.002 0.000 0.300 119 A C 0.787 178.526 177.584 0.259 0.000 1.235 119 A CA -0.449 51.601 52.037 0.022 0.000 0.867 119 A CB 0.010 19.012 19.000 0.004 0.000 1.137 119 A HN 0.902 nan 8.150 nan 0.000 0.527 120 G N 0.821 109.799 108.800 0.297 0.000 2.614 120 G HA2 0.422 4.384 3.960 0.002 0.000 0.239 120 G HA3 0.422 4.384 3.960 0.002 0.000 0.239 120 G C -0.099 174.891 174.900 0.149 0.000 1.240 120 G CA -0.100 45.141 45.100 0.235 0.000 0.842 120 G HN 0.893 nan 8.290 nan 0.000 0.584 121 Q N -0.950 118.909 119.800 0.098 0.000 2.292 121 Q HA 0.379 4.721 4.340 0.002 0.000 0.270 121 Q C 0.672 176.694 176.000 0.037 0.000 1.024 121 Q CA -0.488 55.355 55.803 0.067 0.000 0.768 121 Q CB 1.363 30.148 28.738 0.077 0.000 1.250 121 Q HN 0.581 nan 8.270 nan 0.000 0.447 122 T N -1.042 113.528 114.554 0.026 0.000 3.060 122 T HA 0.108 4.459 4.350 0.002 0.000 0.249 122 T C 0.701 175.405 174.700 0.008 0.000 1.079 122 T CA 0.539 62.646 62.100 0.012 0.000 1.013 122 T CB -0.040 68.831 68.868 0.004 0.000 0.975 122 T HN 0.604 nan 8.240 nan 0.000 0.518 123 T N 0.219 114.781 114.554 0.013 0.000 2.944 123 T HA 0.774 5.125 4.350 0.002 0.000 0.284 123 T C 0.198 174.908 174.700 0.016 0.000 1.010 123 T CA -0.742 61.364 62.100 0.011 0.000 1.025 123 T CB 1.437 70.312 68.868 0.010 0.000 1.079 123 T HN 0.350 nan 8.240 nan 0.000 0.516 124 A N 2.861 125.689 122.820 0.014 0.000 2.477 124 A HA 0.545 4.867 4.320 0.002 0.000 0.246 124 A C -1.793 175.806 177.584 0.024 0.000 1.078 124 A CA -1.112 50.935 52.037 0.017 0.000 0.770 124 A CB -0.863 18.145 19.000 0.013 0.000 1.011 124 A HN 0.790 nan 8.150 nan 0.000 0.494 125 P HA 0.316 nan 4.420 nan 0.000 0.285 125 P C -0.414 176.911 177.300 0.042 0.000 1.259 125 P CA -0.434 62.689 63.100 0.038 0.000 0.794 125 P CB 0.694 32.426 31.700 0.053 0.000 0.940 126 I N 3.038 123.623 120.570 0.025 0.000 2.648 126 I HA 0.108 4.279 4.170 0.002 0.000 0.284 126 I C 0.999 177.128 176.117 0.020 0.000 1.153 126 I CA 0.423 61.731 61.300 0.013 0.000 1.426 126 I CB -0.394 37.600 38.000 -0.009 0.000 1.381 126 I HN 0.377 nan 8.210 nan 0.000 0.571 127 K N 3.731 124.136 120.400 0.009 0.000 2.498 127 K HA 0.693 5.014 4.320 0.002 0.000 0.254 127 K C -0.396 176.094 176.600 -0.183 0.000 0.933 127 K CA -0.747 55.519 56.287 -0.036 0.000 0.806 127 K CB 2.672 35.203 32.500 0.051 0.000 1.301 127 K HN 0.803 nan 8.250 nan 0.000 0.432 128 G N 1.617 110.194 108.800 -0.372 0.000 2.591 128 G HA2 0.741 4.702 3.960 0.002 0.000 0.306 128 G HA3 0.741 4.702 3.960 0.002 0.000 0.306 128 G C -1.560 172.950 174.900 -0.649 0.000 1.334 128 G CA -0.503 44.386 45.100 -0.351 0.000 0.981 128 G HN 0.309 nan 8.290 nan 0.000 0.491 129 F N 0.919 120.908 119.950 0.065 0.000 2.507 129 F HA 0.690 5.219 4.527 0.003 0.000 0.328 129 F C 0.339 176.112 175.800 -0.044 0.000 1.136 129 F CA -0.708 57.319 58.000 0.046 0.000 0.930 129 F CB 2.701 41.651 39.000 -0.084 0.000 1.166 129 F HN 0.369 nan 8.300 nan 0.000 0.436 130 S N 1.005 116.797 115.700 0.153 0.000 2.556 130 S HA 0.546 5.017 4.470 0.002 0.000 0.271 130 S C -1.665 172.990 174.600 0.092 0.000 1.135 130 S CA -1.156 57.074 58.200 0.051 0.000 0.858 130 S CB 2.028 65.225 63.200 -0.005 0.000 1.114 130 S HN 0.648 nan 8.310 nan 0.000 0.468 131 D N 1.458 121.885 120.400 0.045 0.000 3.293 131 D HA -0.076 4.566 4.640 0.002 0.000 0.252 131 D C -2.694 173.657 176.300 0.086 0.000 1.073 131 D CA 0.374 54.420 54.000 0.076 0.000 0.957 131 D CB -0.666 40.201 40.800 0.112 0.000 0.987 131 D HN 0.232 nan 8.370 nan 0.000 0.422 132 P HA 0.276 nan 4.420 nan 0.000 0.278 132 P C -0.585 176.697 177.300 -0.030 0.000 1.238 132 P CA -0.317 62.766 63.100 -0.028 0.000 0.794 132 P CB 1.783 33.363 31.700 -0.200 0.000 0.955 133 S N 2.086 117.780 115.700 -0.009 0.000 2.614 133 S HA 0.461 4.933 4.470 0.002 0.000 0.288 133 S C -1.224 173.461 174.600 0.143 0.000 1.137 133 S CA -0.561 57.664 58.200 0.041 0.000 0.992 133 S CB 0.218 63.427 63.200 0.015 0.000 1.026 133 S HN 0.240 nan 8.310 nan 0.000 0.486 134 Y N 3.301 123.727 120.300 0.210 0.000 2.307 134 Y HA 0.622 5.174 4.550 0.002 0.000 0.324 134 Y C 0.206 176.294 175.900 0.315 0.000 1.238 134 Y CA -0.504 57.751 58.100 0.260 0.000 1.280 134 Y CB 1.152 39.740 38.460 0.213 0.000 1.248 134 Y HN 0.558 nan 8.280 nan 0.000 0.508 135 L N 3.096 124.694 121.223 0.625 0.000 2.516 135 L HA 0.507 4.849 4.340 0.002 0.000 0.267 135 L C -1.823 175.381 176.870 0.556 0.000 0.957 135 L CA -0.709 54.465 54.840 0.555 0.000 0.860 135 L CB 1.392 43.844 42.059 0.656 0.000 1.265 135 L HN 0.359 nan 8.230 nan 0.000 0.403 136 V N 3.029 123.165 119.914 0.371 0.000 2.394 136 V HA 0.282 4.403 4.120 0.002 0.000 0.282 136 V C -0.240 176.032 176.094 0.298 0.000 1.031 136 V CA -0.560 61.902 62.300 0.271 0.000 0.881 136 V CB 1.583 33.486 31.823 0.134 0.000 0.982 136 V HN 0.609 nan 8.190 nan 0.000 0.451 137 D N 4.470 125.063 120.400 0.322 0.000 2.352 137 D HA 0.170 4.812 4.640 0.002 0.000 0.245 137 D C 1.144 177.537 176.300 0.154 0.000 1.224 137 D CA -0.191 53.986 54.000 0.294 0.000 0.879 137 D CB 0.768 41.809 40.800 0.402 0.000 1.057 137 D HN 0.431 nan 8.370 nan 0.000 0.491 138 R N 2.529 123.106 120.500 0.129 0.000 2.276 138 R HA -0.002 4.340 4.340 0.002 0.000 0.203 138 R C 1.148 177.477 176.300 0.048 0.000 1.017 138 R CA 0.470 56.613 56.100 0.071 0.000 1.010 138 R CB 0.535 30.875 30.300 0.067 0.000 0.900 138 R HN 0.546 nan 8.270 nan 0.000 0.469 139 E N -0.126 120.112 120.200 0.063 0.000 2.140 139 E HA -0.069 4.283 4.350 0.002 0.000 0.191 139 E C 1.668 178.224 176.600 -0.073 0.000 0.973 139 E CA 1.541 57.948 56.400 0.011 0.000 0.829 139 E CB 0.276 30.010 29.700 0.057 0.000 0.781 139 E HN 0.308 nan 8.360 nan 0.000 0.466 140 T N -3.677 110.828 114.554 -0.081 0.000 3.015 140 T HA 0.277 4.628 4.350 0.002 0.000 0.250 140 T C 1.621 176.282 174.700 -0.066 0.000 1.057 140 T CA 0.538 62.572 62.100 -0.110 0.000 1.066 140 T CB 0.844 69.630 68.868 -0.136 0.000 0.959 140 T HN 0.255 nan 8.240 nan 0.000 0.488 141 G N 1.003 109.781 108.800 -0.037 0.000 2.175 141 G HA2 -0.224 3.738 3.960 0.002 0.000 0.244 141 G HA3 -0.224 3.738 3.960 0.002 0.000 0.244 141 G C 0.223 175.065 174.900 -0.097 0.000 0.982 141 G CA 0.139 45.203 45.100 -0.059 0.000 0.641 141 G HN 0.735 nan 8.290 nan 0.000 0.527 142 T N 1.230 115.724 114.554 -0.099 0.000 2.913 142 T HA 0.573 4.924 4.350 0.002 0.000 0.297 142 T C 0.544 175.049 174.700 -0.325 0.000 1.029 142 T CA 0.401 62.351 62.100 -0.251 0.000 1.104 142 T CB 1.316 70.026 68.868 -0.264 0.000 0.964 142 T HN 0.346 nan 8.240 nan 0.000 0.532 143 I N 2.748 123.044 120.570 -0.457 0.000 2.433 143 I HA 0.464 4.635 4.170 0.002 0.000 0.292 143 I C -0.887 175.036 176.117 -0.323 0.000 1.001 143 I CA -0.786 60.370 61.300 -0.241 0.000 1.119 143 I CB 1.378 39.320 38.000 -0.096 0.000 1.289 143 I HN 0.469 nan 8.210 nan 0.000 0.438 144 F N 4.068 124.227 119.950 0.350 0.000 2.492 144 F HA 0.452 4.980 4.527 0.002 0.000 0.327 144 F C 0.355 176.332 175.800 0.296 0.000 1.079 144 F CA -0.750 57.403 58.000 0.254 0.000 0.967 144 F CB 1.307 40.363 39.000 0.093 0.000 1.169 144 F HN 0.371 nan 8.300 nan 0.000 0.472 145 N N 2.996 121.818 118.700 0.203 0.000 2.540 145 N HA 0.284 5.025 4.740 0.002 0.000 0.275 145 N C -1.583 173.835 175.510 -0.153 0.000 1.053 145 N CA -0.276 52.767 53.050 -0.012 0.000 0.876 145 N CB 0.626 38.910 38.487 -0.339 0.000 1.284 145 N HN 0.358 nan 8.380 nan 0.000 0.518 146 F N 2.840 122.741 119.950 -0.081 0.000 2.389 146 F HA 0.319 4.847 4.527 0.002 0.000 0.337 146 F C 0.865 176.567 175.800 -0.163 0.000 1.112 146 F CA 0.266 58.133 58.000 -0.221 0.000 1.192 146 F CB 0.697 39.566 39.000 -0.219 0.000 1.185 146 F HN 0.547 nan 8.300 nan 0.000 0.552 147 H N -1.539 117.616 119.070 0.142 0.000 2.987 147 H HA 0.513 5.071 4.556 0.002 0.000 0.316 147 H C -1.254 174.203 175.328 0.215 0.000 1.380 147 H CA -1.660 54.462 56.048 0.123 0.000 1.160 147 H CB 0.079 29.879 29.762 0.064 0.000 1.865 147 H HN 0.487 nan 8.280 nan 0.000 0.521 148 V N -0.246 119.866 119.914 0.331 0.000 3.051 148 V HA 0.327 4.448 4.120 0.002 0.000 0.306 148 V C -0.704 175.661 176.094 0.450 0.000 1.083 148 V CA -0.362 62.125 62.300 0.311 0.000 1.104 148 V CB 0.756 32.690 31.823 0.186 0.000 1.027 148 V HN 0.889 nan 8.190 nan 0.000 0.483 149 Y N 4.388 124.823 120.300 0.225 0.000 2.363 149 Y HA 0.691 5.243 4.550 0.003 0.000 0.325 149 Y C -0.053 175.849 175.900 0.002 0.000 0.984 149 Y CA -0.946 57.207 58.100 0.089 0.000 1.248 149 Y CB 0.971 39.593 38.460 0.269 0.000 1.116 149 Y HN 1.080 nan 8.280 nan 0.000 0.470 150 S N 4.538 120.096 115.700 -0.238 0.000 2.608 150 S HA 0.652 5.123 4.470 0.002 0.000 0.291 150 S C -0.175 174.191 174.600 -0.391 0.000 1.146 150 S CA -0.526 57.493 58.200 -0.302 0.000 1.043 150 S CB 2.861 65.966 63.200 -0.158 0.000 1.037 150 S HN 0.835 nan 8.310 nan 0.000 0.520 151 Q N 0.610 120.227 119.800 -0.304 0.000 2.061 151 Q HA 0.357 4.698 4.340 0.002 0.000 0.159 151 Q C 1.897 177.825 176.000 -0.119 0.000 0.530 151 Q CA -0.552 55.134 55.803 -0.196 0.000 0.728 151 Q CB 0.069 28.688 28.738 -0.199 0.000 1.004 151 Q HN 0.761 nan 8.270 nan 0.000 0.426 152 R N -0.148 120.292 120.500 -0.100 0.000 2.189 152 R HA 0.103 4.444 4.340 0.002 0.000 0.203 152 R C -0.033 176.226 176.300 -0.068 0.000 1.012 152 R CA 0.523 56.582 56.100 -0.069 0.000 1.015 152 R CB 0.728 30.997 30.300 -0.052 0.000 0.938 152 R HN 0.142 nan 8.270 nan 0.000 0.472 153 Q N -0.518 119.232 119.800 -0.083 0.000 2.377 153 Q HA 0.378 4.719 4.340 0.002 0.000 0.271 153 Q C -0.453 175.507 176.000 -0.068 0.000 1.077 153 Q CA -0.505 55.255 55.803 -0.071 0.000 0.820 153 Q CB 1.992 30.685 28.738 -0.074 0.000 1.347 153 Q HN 0.283 nan 8.270 nan 0.000 0.444 154 G N 0.024 108.795 108.800 -0.048 0.000 2.510 154 G HA2 0.222 4.184 3.960 0.002 0.000 0.280 154 G HA3 0.222 4.184 3.960 0.002 0.000 0.280 154 G C 0.187 175.095 174.900 0.013 0.000 1.386 154 G CA -0.309 44.776 45.100 -0.025 0.000 1.047 154 G HN 0.541 nan 8.290 nan 0.000 0.527 155 F N 1.009 120.871 119.950 -0.147 0.000 2.102 155 F HA -0.000 4.529 4.527 0.003 0.000 0.298 155 F C 2.659 178.405 175.800 -0.089 0.000 1.105 155 F CA 2.033 59.944 58.000 -0.150 0.000 1.239 155 F CB -0.373 38.451 39.000 -0.294 0.000 0.991 155 F HN 0.310 nan 8.300 nan 0.000 0.474 156 A N -0.138 122.591 122.820 -0.152 0.000 1.969 156 A HA 0.043 4.365 4.320 0.002 0.000 0.218 156 A C 2.339 179.838 177.584 -0.141 0.000 1.169 156 A CA 1.444 53.371 52.037 -0.184 0.000 0.635 156 A CB -1.623 17.372 19.000 -0.009 0.000 0.810 156 A HN 0.504 nan 8.150 nan 0.000 0.445 157 G N -1.050 107.692 108.800 -0.095 0.000 2.939 157 G HA2 0.221 4.183 3.960 0.002 0.000 0.210 157 G HA3 0.221 4.183 3.960 0.002 0.000 0.210 157 G C 0.781 175.631 174.900 -0.083 0.000 1.160 157 G CA 0.697 45.754 45.100 -0.073 0.000 0.770 157 G HN 0.480 nan 8.290 nan 0.000 0.543 158 S N 0.415 116.050 115.700 -0.108 0.000 2.558 158 S HA 0.269 4.741 4.470 0.002 0.000 0.288 158 S C 0.624 175.172 174.600 -0.086 0.000 1.318 158 S CA -0.186 57.955 58.200 -0.099 0.000 1.056 158 S CB 0.411 63.551 63.200 -0.100 0.000 0.853 158 S HN 0.402 nan 8.310 nan 0.000 0.505 159 R N 3.569 124.026 120.500 -0.072 0.000 2.720 159 R HA 0.467 4.808 4.340 0.002 0.000 0.272 159 R C -2.560 173.715 176.300 -0.042 0.000 0.991 159 R CA -2.259 53.812 56.100 -0.049 0.000 1.010 159 R CB 0.552 30.828 30.300 -0.039 0.000 1.141 159 R HN 0.435 nan 8.270 nan 0.000 0.494 160 P HA 0.089 nan 4.420 nan 0.000 0.266 160 P C -0.376 176.916 177.300 -0.012 0.000 1.193 160 P CA 0.422 63.519 63.100 -0.005 0.000 0.770 160 P CB 0.584 32.288 31.700 0.006 0.000 0.836 161 G N 0.470 109.267 108.800 -0.006 0.000 2.375 161 G HA2 0.228 4.189 3.960 0.002 0.000 0.663 161 G HA3 0.228 4.189 3.960 0.002 0.000 0.663 161 G C -0.092 174.811 174.900 0.006 0.000 1.391 161 G CA -0.059 45.042 45.100 0.003 0.000 0.949 161 G HN 0.631 nan 8.290 nan 0.000 0.646 162 T N -2.386 112.206 114.554 0.062 0.000 3.144 162 T HA 0.329 4.680 4.350 0.002 0.000 0.290 162 T C 0.065 174.927 174.700 0.271 0.000 0.966 162 T CA 0.704 62.890 62.100 0.144 0.000 0.907 162 T CB 0.644 69.577 68.868 0.108 0.000 1.152 162 T HN 0.649 nan 8.240 nan 0.000 0.532 163 D N 2.911 123.437 120.400 0.211 0.000 2.371 163 D HA 0.231 4.872 4.640 0.002 0.000 0.256 163 D C -1.538 174.908 176.300 0.242 0.000 1.193 163 D CA -2.105 52.001 54.000 0.178 0.000 0.881 163 D CB 1.889 42.758 40.800 0.115 0.000 1.143 163 D HN 0.005 nan 8.370 nan 0.000 0.473 164 P HA -0.118 nan 4.420 nan 0.000 0.217 164 P C 0.663 177.958 177.300 -0.008 0.000 1.148 164 P CA 1.301 64.250 63.100 -0.253 0.000 0.828 164 P CB 0.217 31.840 31.700 -0.128 0.000 0.783 165 A N -1.204 121.659 122.820 0.072 0.000 2.208 165 A HA -0.047 4.274 4.320 0.002 0.000 0.209 165 A C 1.065 178.706 177.584 0.094 0.000 1.161 165 A CA 0.318 52.405 52.037 0.084 0.000 0.782 165 A CB -0.892 18.146 19.000 0.063 0.000 0.816 165 A HN 0.059 nan 8.150 nan 0.000 0.477 166 D N 0.585 121.068 120.400 0.139 0.000 2.336 166 D HA 0.164 4.806 4.640 0.002 0.000 0.249 166 D C -1.583 174.759 176.300 0.069 0.000 1.213 166 D CA -2.031 52.028 54.000 0.097 0.000 0.870 166 D CB 1.280 42.137 40.800 0.096 0.000 1.076 166 D HN 0.122 nan 8.370 nan 0.000 0.483 167 P HA -0.031 nan 4.420 nan 0.000 0.233 167 P C 0.443 177.707 177.300 -0.059 0.000 1.167 167 P CA 0.374 63.456 63.100 -0.030 0.000 0.770 167 P CB 0.521 32.209 31.700 -0.021 0.000 0.837 168 N N -0.338 118.334 118.700 -0.047 0.000 2.336 168 N HA 0.067 4.808 4.740 0.002 0.000 0.189 168 N C 0.094 175.546 175.510 -0.097 0.000 1.113 168 N CA 0.147 53.159 53.050 -0.063 0.000 0.858 168 N CB 0.679 39.141 38.487 -0.042 0.000 0.970 168 N HN 0.065 nan 8.380 nan 0.000 0.471 169 V N 1.880 121.708 119.914 -0.143 0.000 2.509 169 V HA 0.192 4.314 4.120 0.002 0.000 0.284 169 V C 0.128 176.039 176.094 -0.304 0.000 1.047 169 V CA -0.852 61.286 62.300 -0.270 0.000 0.952 169 V CB 1.972 33.507 31.823 -0.480 0.000 0.988 169 V HN 0.025 nan 8.190 nan 0.000 0.469 170 L N 6.059 127.153 121.223 -0.214 0.000 2.295 170 L HA 0.362 4.704 4.340 0.002 0.000 0.288 170 L C 0.168 176.977 176.870 -0.102 0.000 1.079 170 L CA 0.487 55.259 54.840 -0.113 0.000 0.830 170 L CB -0.256 41.814 42.059 0.018 0.000 1.200 170 L HN 0.590 nan 8.230 nan 0.000 0.438 171 H N 3.569 122.654 119.070 0.025 0.000 2.505 171 H HA 0.494 5.052 4.556 0.002 0.000 0.351 171 H C -0.392 175.068 175.328 0.221 0.000 1.151 171 H CA -0.091 56.032 56.048 0.125 0.000 1.339 171 H CB 1.647 31.514 29.762 0.174 0.000 1.483 171 H HN 0.705 nan 8.280 nan 0.000 0.558 172 A N 3.602 126.645 122.820 0.372 0.000 2.294 172 A HA 0.261 4.582 4.320 0.002 0.000 0.316 172 A C 0.069 177.817 177.584 0.272 0.000 1.359 172 A CA -0.600 51.643 52.037 0.343 0.000 0.956 172 A CB -0.265 18.922 19.000 0.312 0.000 1.155 172 A HN 0.628 nan 8.150 nan 0.000 0.544 173 N N 0.027 118.848 118.700 0.202 0.000 2.459 173 N HA 0.665 5.406 4.740 0.002 0.000 0.288 173 N C -1.184 174.174 175.510 -0.253 0.000 1.186 173 N CA -0.397 52.665 53.050 0.020 0.000 0.917 173 N CB 2.024 40.555 38.487 0.074 0.000 1.219 173 N HN 0.426 nan 8.380 nan 0.000 0.525 174 V N 0.000 119.723 119.914 -0.318 0.000 2.777 174 V HA 0.797 4.919 4.120 0.002 0.000 0.306 174 V C -1.317 174.613 176.094 -0.275 0.000 1.112 174 V CA -0.659 61.326 62.300 -0.524 0.000 0.917 174 V CB 1.484 32.791 31.823 -0.859 0.000 1.018 174 V HN 0.791 nan 8.190 nan 0.000 0.426 175 A N 4.281 126.965 122.820 -0.226 0.000 2.301 175 A HA 0.856 5.178 4.320 0.002 0.000 0.312 175 A C 0.048 177.753 177.584 0.202 0.000 1.182 175 A CA -0.310 51.673 52.037 -0.090 0.000 0.826 175 A CB 1.013 19.868 19.000 -0.241 0.000 1.134 175 A HN 0.895 nan 8.150 nan 0.000 0.501 176 T N 1.454 116.137 114.554 0.214 0.000 2.829 176 T HA 0.592 4.944 4.350 0.002 0.000 0.280 176 T C -0.311 174.339 174.700 -0.085 0.000 0.999 176 T CA -0.351 61.804 62.100 0.092 0.000 0.983 176 T CB 1.408 70.322 68.868 0.077 0.000 0.968 176 T HN 0.708 nan 8.240 nan 0.000 0.446 177 S N 0.920 116.362 115.700 -0.430 0.000 2.557 177 S HA 0.506 4.977 4.470 0.002 0.000 0.291 177 S C 0.817 175.125 174.600 -0.487 0.000 1.116 177 S CA -0.632 57.146 58.200 -0.702 0.000 0.992 177 S CB 0.989 63.323 63.200 -1.443 0.000 1.028 177 S HN 0.831 nan 8.310 nan 0.000 0.484 178 T N -0.019 114.321 114.554 -0.358 0.000 3.092 178 T HA 0.207 4.558 4.350 0.002 0.000 0.258 178 T C 0.084 174.641 174.700 -0.238 0.000 1.031 178 T CA 0.012 61.959 62.100 -0.255 0.000 0.925 178 T CB -0.286 68.480 68.868 -0.171 0.000 1.036 178 T HN 0.612 nan 8.240 nan 0.000 0.544 179 D N 0.482 120.702 120.400 -0.300 0.000 2.788 179 D HA 0.346 4.987 4.640 0.002 0.000 0.289 179 D C 1.245 177.389 176.300 -0.260 0.000 1.340 179 D CA -0.512 53.342 54.000 -0.243 0.000 0.831 179 D CB -0.324 40.349 40.800 -0.211 0.000 1.103 179 D HN 0.333 nan 8.370 nan 0.000 0.476 180 G N -0.242 108.391 108.800 -0.278 0.000 2.176 180 G HA2 -0.021 3.941 3.960 0.002 0.000 0.252 180 G HA3 -0.021 3.941 3.960 0.002 0.000 0.252 180 G C 1.136 175.878 174.900 -0.263 0.000 1.024 180 G CA 0.295 45.256 45.100 -0.232 0.000 0.755 180 G HN 1.465 nan 8.290 nan 0.000 0.507 181 G N -1.640 106.877 108.800 -0.471 0.000 2.141 181 G HA2 -0.256 3.705 3.960 0.002 0.000 0.242 181 G HA3 -0.256 3.705 3.960 0.002 0.000 0.242 181 G C 1.212 175.911 174.900 -0.336 0.000 0.982 181 G CA 0.908 45.695 45.100 -0.522 0.000 0.662 181 G HN 1.210 nan 8.290 nan 0.000 0.527 182 L N 0.355 121.375 121.223 -0.338 0.000 2.044 182 L HA 0.202 4.544 4.340 0.002 0.000 0.205 182 L C 1.887 178.648 176.870 -0.182 0.000 1.075 182 L CA 1.866 56.601 54.840 -0.175 0.000 0.747 182 L CB -0.356 41.618 42.059 -0.141 0.000 0.903 182 L HN 0.610 nan 8.230 nan 0.000 0.435 183 T N -4.220 110.105 114.554 -0.381 0.000 2.906 183 T HA 0.499 4.850 4.350 0.002 0.000 0.295 183 T C -1.513 172.829 174.700 -0.597 0.000 1.075 183 T CA -0.672 61.258 62.100 -0.283 0.000 1.005 183 T CB 1.841 70.632 68.868 -0.128 0.000 1.136 183 T HN 0.045 nan 8.240 nan 0.000 0.498 184 W N 0.942 122.187 121.300 -0.092 0.000 3.022 184 W HA 0.624 5.286 4.660 0.003 0.000 0.335 184 W C 0.042 176.414 176.519 -0.245 0.000 1.133 184 W CA -0.724 56.496 57.345 -0.208 0.000 1.219 184 W CB 2.102 31.380 29.460 -0.302 0.000 1.409 184 W HN 0.990 nan 8.180 nan 0.000 0.507 185 S N 0.577 116.242 115.700 -0.058 0.000 2.690 185 S HA 0.724 5.195 4.470 0.002 0.000 0.291 185 S C -1.088 173.332 174.600 -0.301 0.000 1.138 185 S CA -0.725 57.432 58.200 -0.071 0.000 1.013 185 S CB 1.309 64.513 63.200 0.007 0.000 1.053 185 S HN 0.518 nan 8.310 nan 0.000 0.539 186 H N 0.171 119.267 119.070 0.042 0.000 2.637 186 H HA 0.735 5.292 4.556 0.002 0.000 0.363 186 H C -0.035 175.290 175.328 -0.006 0.000 1.131 186 H CA -0.812 55.232 56.048 -0.007 0.000 1.183 186 H CB 1.524 31.235 29.762 -0.085 0.000 1.637 186 H HN 0.808 nan 8.280 nan 0.000 0.531 187 R N 0.903 121.455 120.500 0.087 0.000 2.740 187 R HA 0.667 5.009 4.340 0.002 0.000 0.273 187 R C -1.444 174.885 176.300 0.049 0.000 0.998 187 R CA -0.937 55.202 56.100 0.065 0.000 0.900 187 R CB 1.511 31.857 30.300 0.078 0.000 1.223 187 R HN 0.464 nan 8.270 nan 0.000 0.466 188 T N 2.586 117.176 114.554 0.060 0.000 2.794 188 T HA 0.364 4.715 4.350 0.002 0.000 0.280 188 T C 0.833 175.593 174.700 0.100 0.000 0.987 188 T CA -0.749 61.405 62.100 0.091 0.000 0.993 188 T CB 0.867 69.769 68.868 0.058 0.000 0.939 188 T HN 0.686 nan 8.240 nan 0.000 0.449 189 I N -0.555 120.087 120.570 0.120 0.000 4.050 189 I HA 0.236 4.407 4.170 0.002 0.000 0.327 189 I C 1.491 177.679 176.117 0.119 0.000 1.473 189 I CA -0.448 60.918 61.300 0.111 0.000 1.124 189 I CB -0.121 37.922 38.000 0.071 0.000 1.129 189 I HN 0.404 nan 8.210 nan 0.000 0.428 190 T N 1.793 116.456 114.554 0.183 0.000 2.684 190 T HA -0.178 4.174 4.350 0.002 0.000 0.267 190 T C 2.150 176.922 174.700 0.120 0.000 1.036 190 T CA 2.116 64.324 62.100 0.181 0.000 1.148 190 T CB -0.214 68.849 68.868 0.326 0.000 0.863 190 T HN 0.595 nan 8.240 nan 0.000 0.436 191 A N 1.958 124.854 122.820 0.126 0.000 2.019 191 A HA -0.146 4.176 4.320 0.002 0.000 0.219 191 A C 1.980 179.594 177.584 0.049 0.000 1.164 191 A CA 1.573 53.659 52.037 0.081 0.000 0.644 191 A CB -0.465 18.583 19.000 0.080 0.000 0.805 191 A HN 0.411 nan 8.150 nan 0.000 0.449 192 D N -0.249 120.187 120.400 0.060 0.000 2.277 192 D HA -0.013 4.628 4.640 0.002 0.000 0.208 192 D C 1.367 177.677 176.300 0.018 0.000 0.962 192 D CA 1.263 55.291 54.000 0.046 0.000 0.865 192 D CB -0.112 40.742 40.800 0.091 0.000 0.939 192 D HN 0.771 nan 8.370 nan 0.000 0.510 193 I N -2.487 118.090 120.570 0.012 0.000 3.856 193 I HA 0.257 4.429 4.170 0.002 0.000 0.330 193 I C -0.396 175.753 176.117 0.054 0.000 1.546 193 I CA -0.200 61.093 61.300 -0.011 0.000 1.132 193 I CB 0.561 38.486 38.000 -0.124 0.000 1.157 193 I HN -0.376 nan 8.210 nan 0.000 0.440 194 T N 3.350 117.904 114.554 -0.001 0.000 3.466 194 T HA 0.336 4.687 4.350 0.002 0.000 0.297 194 T C -1.526 173.018 174.700 -0.260 0.000 1.640 194 T CA -0.654 61.416 62.100 -0.050 0.000 1.631 194 T CB 0.716 69.602 68.868 0.030 0.000 0.928 194 T HN 0.214 nan 8.240 nan 0.000 0.688 195 P HA 0.027 nan 4.420 nan 0.000 0.226 195 P C 0.029 177.037 177.300 -0.488 0.000 1.153 195 P CA 0.820 63.683 63.100 -0.394 0.000 0.777 195 P CB 0.405 31.894 31.700 -0.351 0.000 0.794 196 D N 0.042 119.951 120.400 -0.818 0.000 2.425 196 D HA 0.199 4.840 4.640 0.002 0.000 0.240 196 D C -2.002 174.032 176.300 -0.443 0.000 1.080 196 D CA -2.444 51.148 54.000 -0.680 0.000 0.836 196 D CB 1.943 42.110 40.800 -1.056 0.000 1.125 196 D HN -0.155 nan 8.370 nan 0.000 0.525 197 P HA 0.040 nan 4.420 nan 0.000 0.225 197 P C 1.188 178.473 177.300 -0.026 0.000 1.148 197 P CA 0.534 63.578 63.100 -0.095 0.000 0.779 197 P CB 0.332 31.993 31.700 -0.064 0.000 0.780 198 G N -2.060 106.733 108.800 -0.012 0.000 2.650 198 G HA2 -0.115 3.846 3.960 0.002 0.000 0.214 198 G HA3 -0.115 3.846 3.960 0.002 0.000 0.214 198 G C -0.204 174.839 174.900 0.238 0.000 1.136 198 G CA -0.253 44.902 45.100 0.093 0.000 0.789 198 G HN 0.157 nan 8.290 nan 0.000 0.536 199 W N 2.103 123.401 121.300 -0.004 0.000 2.659 199 W HA 0.379 5.040 4.660 0.002 0.000 0.342 199 W C 1.458 177.965 176.519 -0.020 0.000 1.287 199 W CA -1.386 55.956 57.345 -0.005 0.000 1.460 199 W CB -0.041 29.417 29.460 -0.002 0.000 1.503 199 W HN 0.273 nan 8.180 nan 0.000 0.483 200 R N 0.865 121.456 120.500 0.152 0.000 2.300 200 R HA 0.294 4.635 4.340 0.002 0.000 0.199 200 R C 0.386 176.682 176.300 -0.006 0.000 0.920 200 R CA 0.051 56.180 56.100 0.047 0.000 1.046 200 R CB 0.574 30.878 30.300 0.006 0.000 0.984 200 R HN 0.147 nan 8.270 nan 0.000 0.493 201 S N 0.224 115.927 115.700 0.005 0.000 2.552 201 S HA 0.514 4.985 4.470 0.002 0.000 0.272 201 S C -1.921 172.782 174.600 0.172 0.000 1.150 201 S CA -1.002 57.199 58.200 0.002 0.000 0.849 201 S CB 1.364 64.411 63.200 -0.256 0.000 1.113 201 S HN 0.468 nan 8.310 nan 0.000 0.458 202 R N 1.400 122.114 120.500 0.356 0.000 2.664 202 R HA 0.631 4.973 4.340 0.002 0.000 0.266 202 R C -1.945 174.681 176.300 0.542 0.000 1.046 202 R CA -0.834 55.532 56.100 0.444 0.000 0.885 202 R CB 0.470 30.934 30.300 0.273 0.000 1.254 202 R HN 0.799 nan 8.270 nan 0.000 0.465 203 F N -0.939 119.087 119.950 0.127 0.000 2.615 203 F HA 0.779 5.307 4.527 0.002 0.000 0.312 203 F C -0.964 174.616 175.800 -0.367 0.000 1.119 203 F CA -1.076 56.878 58.000 -0.076 0.000 0.979 203 F CB 1.759 40.609 39.000 -0.250 0.000 1.266 203 F HN 0.827 nan 8.300 nan 0.000 0.444 204 A N 2.617 124.979 122.820 -0.763 0.000 2.520 204 A HA 0.569 4.890 4.320 0.002 0.000 0.245 204 A C 0.458 177.634 177.584 -0.680 0.000 1.072 204 A CA 0.026 51.308 52.037 -1.258 0.000 0.761 204 A CB -0.342 18.070 19.000 -0.980 0.000 1.004 204 A HN 1.620 nan 8.150 nan 0.000 0.499 205 A N 3.664 126.077 122.820 -0.679 0.000 2.491 205 A HA 0.477 4.799 4.320 0.002 0.000 0.261 205 A C 1.035 178.490 177.584 -0.214 0.000 1.101 205 A CA 0.315 52.093 52.037 -0.432 0.000 0.772 205 A CB -0.577 18.191 19.000 -0.388 0.000 1.043 205 A HN 1.838 nan 8.150 nan 0.000 0.501 206 S N 2.555 118.219 115.700 -0.061 0.000 2.568 206 S HA 0.601 5.073 4.470 0.002 0.000 0.282 206 S C 0.922 175.522 174.600 -0.001 0.000 1.338 206 S CA 0.239 58.448 58.200 0.014 0.000 1.045 206 S CB 1.000 64.281 63.200 0.134 0.000 0.873 206 S HN 2.470 nan 8.310 nan 0.000 0.516 207 G N 1.300 110.123 108.800 0.038 0.000 1.954 207 G HA2 0.083 4.045 3.960 0.002 0.000 0.169 207 G HA3 0.083 4.045 3.960 0.002 0.000 0.169 207 G C -0.879 174.093 174.900 0.119 0.000 1.013 207 G CA -0.099 45.044 45.100 0.071 0.000 1.258 207 G HN 1.048 nan 8.290 nan 0.000 0.442 208 E N -0.160 120.105 120.200 0.109 0.000 2.321 208 E HA 0.539 4.890 4.350 0.002 0.000 0.281 208 E C 0.192 176.865 176.600 0.121 0.000 0.910 208 E CA -0.117 56.385 56.400 0.170 0.000 0.770 208 E CB 1.315 31.135 29.700 0.200 0.000 1.225 208 E HN 0.959 nan 8.360 nan 0.000 0.417 209 G N 2.848 111.736 108.800 0.146 0.000 2.531 209 G HA2 0.687 4.648 3.960 0.002 0.000 0.281 209 G HA3 0.687 4.648 3.960 0.002 0.000 0.281 209 G C -0.115 174.880 174.900 0.157 0.000 1.382 209 G CA -0.529 44.639 45.100 0.113 0.000 1.045 209 G HN 0.592 nan 8.290 nan 0.000 0.533 210 I N -3.692 116.970 120.570 0.153 0.000 3.042 210 I HA 0.694 4.865 4.170 0.002 0.000 0.310 210 I C -1.085 175.128 176.117 0.159 0.000 1.117 210 I CA -1.164 60.222 61.300 0.143 0.000 1.003 210 I CB 2.524 40.586 38.000 0.104 0.000 1.228 210 I HN 0.470 nan 8.210 nan 0.000 0.443 211 Q N 3.118 122.997 119.800 0.130 0.000 2.330 211 Q HA 0.562 4.903 4.340 0.002 0.000 0.269 211 Q C -1.561 174.469 176.000 0.051 0.000 1.022 211 Q CA -0.823 55.050 55.803 0.116 0.000 0.796 211 Q CB 2.099 30.921 28.738 0.139 0.000 1.271 211 Q HN 0.725 nan 8.270 nan 0.000 0.450 212 L N 3.902 125.148 121.223 0.039 0.000 2.453 212 L HA 0.180 4.521 4.340 0.002 0.000 0.272 212 L C 1.195 178.039 176.870 -0.043 0.000 1.182 212 L CA -0.018 54.813 54.840 -0.015 0.000 0.858 212 L CB 0.344 42.415 42.059 0.020 0.000 1.120 212 L HN 0.692 nan 8.230 nan 0.000 0.474 213 R N 1.616 122.009 120.500 -0.179 0.000 2.307 213 R HA 0.165 4.506 4.340 0.002 0.000 0.200 213 R C -0.545 175.756 176.300 0.003 0.000 0.893 213 R CA 0.210 56.223 56.100 -0.145 0.000 1.042 213 R CB 0.306 30.430 30.300 -0.293 0.000 1.059 213 R HN 0.386 nan 8.270 nan 0.000 0.530 214 Y N 0.578 120.906 120.300 0.046 0.000 2.528 214 Y HA 0.594 5.146 4.550 0.002 0.000 0.335 214 Y C 1.156 177.062 175.900 0.011 0.000 1.093 214 Y CA -1.032 57.085 58.100 0.027 0.000 1.134 214 Y CB 0.852 39.329 38.460 0.028 0.000 1.253 214 Y HN 0.329 nan 8.280 nan 0.000 0.478 215 G N 1.507 110.405 108.800 0.162 0.000 2.796 215 G HA2 -0.163 3.799 3.960 0.002 0.000 0.571 215 G HA3 -0.163 3.799 3.960 0.002 0.000 0.571 215 G C -1.991 172.881 174.900 -0.047 0.000 1.370 215 G CA -0.609 44.517 45.100 0.042 0.000 0.856 215 G HN 0.494 nan 8.290 nan 0.000 0.538 216 P HA -0.031 nan 4.420 nan 0.000 0.222 216 P C 0.724 177.801 177.300 -0.372 0.000 1.147 216 P CA 1.529 64.445 63.100 -0.306 0.000 0.790 216 P CB -0.062 31.350 31.700 -0.480 0.000 0.780 217 H N -0.793 118.273 119.070 -0.007 0.000 2.507 217 H HA 0.452 5.009 4.556 0.002 0.000 0.294 217 H C 0.711 176.032 175.328 -0.010 0.000 1.064 217 H CA -0.805 55.228 56.048 -0.024 0.000 1.138 217 H CB -0.291 29.434 29.762 -0.063 0.000 1.515 217 H HN 0.067 nan 8.280 nan 0.000 0.547 218 A N 0.625 123.485 122.820 0.067 0.000 2.565 218 A HA 0.341 4.662 4.320 0.002 0.000 0.237 218 A C 1.633 179.253 177.584 0.061 0.000 1.053 218 A CA 1.130 53.206 52.037 0.066 0.000 0.755 218 A CB -0.273 18.769 19.000 0.070 0.000 0.980 218 A HN 0.656 nan 8.150 nan 0.000 0.506 219 G N 1.107 109.945 108.800 0.062 0.000 2.268 219 G HA2 -0.274 3.688 3.960 0.002 0.000 0.240 219 G HA3 -0.274 3.688 3.960 0.002 0.000 0.240 219 G C 0.596 175.509 174.900 0.022 0.000 1.010 219 G CA 0.498 45.639 45.100 0.068 0.000 0.618 219 G HN 1.146 nan 8.290 nan 0.000 0.516 220 R N 0.881 121.395 120.500 0.023 0.000 2.585 220 R HA 0.389 4.730 4.340 0.002 0.000 0.275 220 R C 0.151 176.493 176.300 0.070 0.000 1.018 220 R CA 0.026 56.138 56.100 0.020 0.000 1.072 220 R CB -0.023 30.290 30.300 0.021 0.000 0.953 220 R HN 0.318 nan 8.270 nan 0.000 0.419 221 L N 6.614 127.886 121.223 0.081 0.000 2.275 221 L HA 0.442 4.784 4.340 0.002 0.000 0.288 221 L C -0.187 176.865 176.870 0.303 0.000 1.046 221 L CA -0.593 54.366 54.840 0.199 0.000 0.805 221 L CB 1.339 43.523 42.059 0.208 0.000 1.193 221 L HN 0.579 nan 8.230 nan 0.000 0.426 222 I N 3.245 123.979 120.570 0.274 0.000 2.447 222 I HA 0.314 4.486 4.170 0.002 0.000 0.287 222 I C -0.652 175.553 176.117 0.146 0.000 1.023 222 I CA -0.576 60.873 61.300 0.248 0.000 1.083 222 I CB 2.091 40.191 38.000 0.167 0.000 1.245 222 I HN 0.509 nan 8.210 nan 0.000 0.434 223 Q N 5.637 125.470 119.800 0.056 0.000 2.330 223 Q HA 0.364 4.706 4.340 0.002 0.000 0.269 223 Q C -1.189 174.753 176.000 -0.096 0.000 1.022 223 Q CA -0.627 55.050 55.803 -0.210 0.000 0.796 223 Q CB 1.632 29.866 28.738 -0.839 0.000 1.271 223 Q HN 0.375 nan 8.270 nan 0.000 0.450 224 Q N 2.504 122.213 119.800 -0.152 0.000 2.293 224 Q HA 0.312 4.653 4.340 0.002 0.000 0.251 224 Q C -0.946 174.898 176.000 -0.260 0.000 0.930 224 Q CA 0.212 55.944 55.803 -0.118 0.000 0.893 224 Q CB 0.734 29.380 28.738 -0.154 0.000 1.215 224 Q HN 0.640 nan 8.270 nan 0.000 0.425 225 Y N -0.740 119.388 120.300 -0.287 0.000 2.602 225 Y HA 0.406 4.957 4.550 0.002 0.000 0.342 225 Y C 0.130 175.771 175.900 -0.431 0.000 1.029 225 Y CA -0.732 57.143 58.100 -0.375 0.000 1.080 225 Y CB 2.020 40.321 38.460 -0.265 0.000 1.284 225 Y HN 0.339 nan 8.280 nan 0.000 0.485 226 T N 3.706 117.992 114.554 -0.447 0.000 2.823 226 T HA 0.674 5.026 4.350 0.002 0.000 0.279 226 T C -0.748 173.866 174.700 -0.144 0.000 0.998 226 T CA -0.495 61.380 62.100 -0.375 0.000 0.994 226 T CB 0.559 69.065 68.868 -0.603 0.000 0.960 226 T HN 0.464 nan 8.240 nan 0.000 0.448 227 I N -0.276 120.202 120.570 -0.154 0.000 2.846 227 I HA 0.723 4.895 4.170 0.002 0.000 0.307 227 I C -1.009 175.038 176.117 -0.117 0.000 1.053 227 I CA -1.240 59.963 61.300 -0.161 0.000 1.050 227 I CB 1.404 39.037 38.000 -0.613 0.000 1.239 227 I HN 0.539 nan 8.210 nan 0.000 0.439 228 I N 4.172 124.664 120.570 -0.130 0.000 2.339 228 I HA 0.360 4.532 4.170 0.002 0.000 0.290 228 I C -0.338 175.757 176.117 -0.037 0.000 0.994 228 I CA -0.593 60.651 61.300 -0.094 0.000 1.191 228 I CB 1.101 38.965 38.000 -0.227 0.000 1.343 228 I HN 0.828 nan 8.210 nan 0.000 0.458 229 N N 5.425 124.134 118.700 0.015 0.000 2.418 229 N HA 0.304 5.046 4.740 0.002 0.000 0.283 229 N C 0.864 176.448 175.510 0.123 0.000 1.267 229 N CA -0.384 52.738 53.050 0.120 0.000 0.975 229 N CB 0.544 39.111 38.487 0.132 0.000 1.167 229 N HN 0.553 nan 8.380 nan 0.000 0.581 230 A N -1.062 121.847 122.820 0.148 0.000 2.067 230 A HA 0.118 4.439 4.320 0.002 0.000 0.219 230 A C 1.940 179.564 177.584 0.065 0.000 1.158 230 A CA 1.617 53.711 52.037 0.094 0.000 0.661 230 A CB -1.331 17.721 19.000 0.087 0.000 0.801 230 A HN 0.844 nan 8.150 nan 0.000 0.452 231 A N -1.895 120.966 122.820 0.068 0.000 2.208 231 A HA 0.403 4.725 4.320 0.002 0.000 0.209 231 A C 1.818 179.426 177.584 0.040 0.000 1.161 231 A CA 1.229 53.295 52.037 0.047 0.000 0.782 231 A CB -0.769 18.259 19.000 0.046 0.000 0.816 231 A HN 1.805 nan 8.150 nan 0.000 0.477 232 G N -2.120 106.714 108.800 0.056 0.000 2.157 232 G HA2 0.089 4.050 3.960 0.002 0.000 0.248 232 G HA3 0.089 4.050 3.960 0.002 0.000 0.248 232 G C 0.413 175.371 174.900 0.097 0.000 0.979 232 G CA 0.284 45.422 45.100 0.064 0.000 0.650 232 G HN 1.557 nan 8.290 nan 0.000 0.529 233 A N 0.175 123.052 122.820 0.095 0.000 2.371 233 A HA 0.693 5.014 4.320 0.002 0.000 0.257 233 A C -0.068 177.695 177.584 0.298 0.000 1.089 233 A CA -0.211 51.890 52.037 0.107 0.000 0.794 233 A CB 0.250 19.288 19.000 0.062 0.000 1.029 233 A HN 0.567 nan 8.150 nan 0.000 0.488 234 F N 1.309 121.265 119.950 0.011 0.000 2.411 234 F HA 0.375 4.903 4.527 0.002 0.000 0.355 234 F C 0.850 176.637 175.800 -0.022 0.000 1.117 234 F CA -0.453 57.571 58.000 0.039 0.000 1.139 234 F CB 0.812 39.879 39.000 0.111 0.000 1.120 234 F HN 0.586 nan 8.300 nan 0.000 0.493 235 Q N 1.512 121.347 119.800 0.059 0.000 2.399 235 Q HA 0.827 5.169 4.340 0.002 0.000 0.276 235 Q C -0.878 175.043 176.000 -0.130 0.000 1.098 235 Q CA -1.355 54.415 55.803 -0.054 0.000 0.827 235 Q CB 2.817 31.480 28.738 -0.126 0.000 1.386 235 Q HN 0.655 nan 8.270 nan 0.000 0.443 236 A N 0.916 123.654 122.820 -0.137 0.000 2.303 236 A HA 0.735 5.056 4.320 0.002 0.000 0.317 236 A C -0.999 176.482 177.584 -0.170 0.000 1.149 236 A CA -0.539 51.392 52.037 -0.176 0.000 0.822 236 A CB 1.365 20.246 19.000 -0.198 0.000 1.131 236 A HN 0.393 nan 8.150 nan 0.000 0.493 237 V N 1.714 121.546 119.914 -0.137 0.000 2.891 237 V HA 0.507 4.628 4.120 0.002 0.000 0.304 237 V C -0.382 175.748 176.094 0.059 0.000 1.171 237 V CA -0.414 61.860 62.300 -0.043 0.000 0.943 237 V CB 2.459 34.213 31.823 -0.115 0.000 1.037 237 V HN 0.975 nan 8.190 nan 0.000 0.427 238 S N 4.562 120.366 115.700 0.173 0.000 2.513 238 S HA 0.598 5.069 4.470 0.002 0.000 0.276 238 S C -0.374 174.405 174.600 0.298 0.000 1.254 238 S CA -0.349 57.996 58.200 0.242 0.000 1.053 238 S CB 1.422 64.810 63.200 0.314 0.000 0.958 238 S HN 0.627 nan 8.310 nan 0.000 0.491 239 V N 5.211 125.281 119.914 0.259 0.000 2.427 239 V HA 0.587 4.709 4.120 0.002 0.000 0.286 239 V C -0.727 175.617 176.094 0.417 0.000 1.034 239 V CA -0.476 61.951 62.300 0.211 0.000 0.893 239 V CB 0.538 32.360 31.823 -0.000 0.000 0.982 239 V HN 0.873 nan 8.190 nan 0.000 0.452 240 Y N 2.040 122.533 120.300 0.321 0.000 2.625 240 Y HA 0.825 5.376 4.550 0.002 0.000 0.338 240 Y C -0.568 175.369 175.900 0.062 0.000 1.123 240 Y CA -1.140 57.124 58.100 0.273 0.000 1.046 240 Y CB 1.937 40.468 38.460 0.118 0.000 1.299 240 Y HN 0.427 nan 8.280 nan 0.000 0.464 241 S N 0.469 116.106 115.700 -0.105 0.000 2.557 241 S HA 0.404 4.876 4.470 0.002 0.000 0.291 241 S C -1.119 173.332 174.600 -0.248 0.000 1.116 241 S CA -0.617 57.265 58.200 -0.530 0.000 0.992 241 S CB 1.111 63.418 63.200 -1.487 0.000 1.028 241 S HN 0.773 nan 8.310 nan 0.000 0.484 242 D N 2.336 122.620 120.400 -0.193 0.000 2.395 242 D HA 0.153 4.794 4.640 0.002 0.000 0.213 242 D C -0.212 175.925 176.300 -0.272 0.000 1.110 242 D CA 0.222 54.126 54.000 -0.159 0.000 0.835 242 D CB 0.540 41.322 40.800 -0.031 0.000 0.965 242 D HN 0.738 nan 8.370 nan 0.000 0.505 243 D N -0.819 119.388 120.400 -0.322 0.000 2.891 243 D HA 0.008 4.650 4.640 0.002 0.000 0.332 243 D C 0.079 176.271 176.300 -0.180 0.000 1.369 243 D CA -0.632 53.217 54.000 -0.251 0.000 0.827 243 D CB -0.536 40.189 40.800 -0.125 0.000 1.141 243 D HN -0.051 nan 8.370 nan 0.000 0.464 244 H N 0.030 119.043 119.070 -0.095 0.000 2.899 244 H HA -0.143 4.414 4.556 0.002 0.000 0.282 244 H C 1.394 176.743 175.328 0.034 0.000 1.198 244 H CA 1.224 57.277 56.048 0.008 0.000 1.140 244 H CB -1.587 28.215 29.762 0.066 0.000 1.317 244 H HN 0.736 nan 8.280 nan 0.000 0.375 245 G N -0.588 108.047 108.800 -0.275 0.000 2.157 245 G HA2 -0.365 3.596 3.960 0.002 0.000 0.239 245 G HA3 -0.365 3.596 3.960 0.002 0.000 0.239 245 G C 1.319 176.157 174.900 -0.104 0.000 0.982 245 G CA 0.542 45.398 45.100 -0.408 0.000 0.650 245 G HN 0.529 nan 8.290 nan 0.000 0.527 246 R N 0.290 120.732 120.500 -0.098 0.000 2.075 246 R HA 0.107 4.448 4.340 0.002 0.000 0.232 246 R C 1.437 177.704 176.300 -0.055 0.000 1.126 246 R CA 1.765 57.863 56.100 -0.004 0.000 0.963 246 R CB -0.188 30.119 30.300 0.011 0.000 0.858 246 R HN 0.666 nan 8.270 nan 0.000 0.435 247 T N -2.956 111.450 114.554 -0.246 0.000 2.906 247 T HA 0.503 4.855 4.350 0.002 0.000 0.295 247 T C -1.251 173.174 174.700 -0.457 0.000 1.061 247 T CA -0.928 61.066 62.100 -0.176 0.000 1.000 247 T CB 1.742 70.554 68.868 -0.092 0.000 1.103 247 T HN 0.149 nan 8.240 nan 0.000 0.486 248 W N 1.027 122.293 121.300 -0.057 0.000 2.844 248 W HA 0.746 5.408 4.660 0.002 0.000 0.340 248 W C 0.109 176.528 176.519 -0.167 0.000 1.093 248 W CA -0.887 56.398 57.345 -0.099 0.000 1.212 248 W CB 2.044 31.493 29.460 -0.017 0.000 1.422 248 W HN 1.080 nan 8.180 nan 0.000 0.515 249 R N 1.037 121.476 120.500 -0.103 0.000 2.817 249 R HA 0.959 5.301 4.340 0.002 0.000 0.268 249 R C -1.133 175.027 176.300 -0.233 0.000 1.027 249 R CA -1.301 54.694 56.100 -0.175 0.000 0.928 249 R CB 1.151 31.295 30.300 -0.259 0.000 1.228 249 R HN 0.438 nan 8.270 nan 0.000 0.469 250 A N 0.686 123.451 122.820 -0.091 0.000 2.310 250 A HA 0.660 4.981 4.320 0.002 0.000 0.299 250 A C 0.399 178.061 177.584 0.131 0.000 1.147 250 A CA -0.037 52.027 52.037 0.046 0.000 0.818 250 A CB 0.804 19.923 19.000 0.197 0.000 1.096 250 A HN 0.839 nan 8.150 nan 0.000 0.495 251 G N 0.256 109.218 108.800 0.271 0.000 2.504 251 G HA2 0.457 4.419 3.960 0.002 0.000 0.257 251 G HA3 0.457 4.419 3.960 0.002 0.000 0.257 251 G C -0.262 174.667 174.900 0.048 0.000 1.451 251 G CA -0.518 44.666 45.100 0.140 0.000 1.059 251 G HN 0.785 nan 8.290 nan 0.000 0.550 252 E N -0.174 119.941 120.200 -0.141 0.000 2.249 252 E HA 0.487 4.838 4.350 0.002 0.000 0.280 252 E C 0.242 176.920 176.600 0.130 0.000 1.016 252 E CA -0.493 55.927 56.400 0.033 0.000 0.830 252 E CB 1.573 31.247 29.700 -0.044 0.000 1.081 252 E HN 0.550 nan 8.360 nan 0.000 0.395 253 A N 2.629 125.568 122.820 0.197 0.000 2.386 253 A HA 0.392 4.713 4.320 0.002 0.000 0.248 253 A C -0.450 177.173 177.584 0.064 0.000 1.082 253 A CA -0.409 51.668 52.037 0.066 0.000 0.789 253 A CB 0.925 19.910 19.000 -0.026 0.000 1.025 253 A HN 0.405 nan 8.150 nan 0.000 0.490 254 V N 1.085 121.001 119.914 0.002 0.000 2.760 254 V HA 0.739 4.860 4.120 0.002 0.000 0.309 254 V C 0.219 176.300 176.094 -0.021 0.000 1.077 254 V CA 1.038 63.346 62.300 0.014 0.000 0.910 254 V CB 1.256 33.096 31.823 0.028 0.000 1.008 254 V HN 2.694 nan 8.190 nan 0.000 0.424 255 G N 3.936 112.739 108.800 0.006 0.000 2.746 255 G HA2 0.268 4.229 3.960 0.002 0.000 0.685 255 G HA3 0.268 4.229 3.960 0.002 0.000 0.685 255 G C -0.810 174.098 174.900 0.013 0.000 1.350 255 G CA 0.068 45.170 45.100 0.003 0.000 0.837 255 G HN 2.071 nan 8.290 nan 0.000 0.564 256 V N -2.607 117.317 119.914 0.017 0.000 3.102 256 V HA 0.979 5.100 4.120 0.002 0.000 0.312 256 V C 1.482 177.590 176.094 0.025 0.000 1.135 256 V CA 0.319 62.634 62.300 0.025 0.000 1.022 256 V CB 1.175 33.007 31.823 0.015 0.000 1.056 256 V HN 3.096 nan 8.190 nan 0.000 0.436 257 G N 1.372 110.186 108.800 0.023 0.000 2.225 257 G HA2 -0.170 3.791 3.960 0.002 0.000 0.267 257 G HA3 -0.170 3.791 3.960 0.002 0.000 0.267 257 G C 0.003 174.943 174.900 0.066 0.000 1.024 257 G CA 0.824 45.932 45.100 0.013 0.000 0.784 257 G HN 0.777 nan 8.290 nan 0.000 0.507 258 M N -0.692 118.977 119.600 0.116 0.000 2.363 258 M HA 0.702 5.183 4.480 0.002 0.000 0.280 258 M C 0.557 176.970 176.300 0.187 0.000 1.182 258 M CA -0.484 54.872 55.300 0.093 0.000 0.974 258 M CB 0.884 33.502 32.600 0.029 0.000 1.452 258 M HN 0.267 nan 8.290 nan 0.000 0.507 259 D N -0.911 119.534 120.400 0.075 0.000 3.435 259 D HA 0.141 4.782 4.640 0.002 0.000 0.352 259 D C -1.309 174.919 176.300 -0.120 0.000 1.460 259 D CA -0.397 53.642 54.000 0.065 0.000 0.935 259 D CB 0.641 41.532 40.800 0.151 0.000 1.468 259 D HN 0.530 nan 8.370 nan 0.000 0.573 260 E N 0.965 121.077 120.200 -0.146 0.000 2.608 260 E HA 0.125 4.476 4.350 0.002 0.000 0.259 260 E C 0.084 176.570 176.600 -0.189 0.000 0.951 260 E CA 0.655 56.907 56.400 -0.246 0.000 0.945 260 E CB 0.058 29.643 29.700 -0.191 0.000 0.916 260 E HN 0.277 nan 8.360 nan 0.000 0.477 261 N N 1.762 120.333 118.700 -0.215 0.000 2.396 261 N HA 0.373 5.115 4.740 0.002 0.000 0.275 261 N C -1.224 174.205 175.510 -0.135 0.000 1.218 261 N CA -0.988 51.970 53.050 -0.153 0.000 0.812 261 N CB 1.765 40.154 38.487 -0.163 0.000 1.592 261 N HN 0.056 nan 8.380 nan 0.000 0.480 262 K N 0.648 121.004 120.400 -0.074 0.000 2.435 262 K HA 0.551 4.872 4.320 0.002 0.000 0.251 262 K C -0.565 176.040 176.600 0.008 0.000 0.954 262 K CA -0.414 55.854 56.287 -0.031 0.000 0.820 262 K CB 2.131 34.632 32.500 0.002 0.000 1.292 262 K HN 0.856 nan 8.250 nan 0.000 0.436 263 T N -2.606 111.971 114.554 0.038 0.000 2.924 263 T HA 0.737 5.088 4.350 0.002 0.000 0.291 263 T C -0.649 174.113 174.700 0.104 0.000 1.045 263 T CA -0.934 61.217 62.100 0.086 0.000 1.015 263 T CB 1.782 70.719 68.868 0.115 0.000 1.103 263 T HN 0.275 nan 8.240 nan 0.000 0.496 264 V N 0.316 120.303 119.914 0.122 0.000 2.969 264 V HA 0.516 4.637 4.120 0.002 0.000 0.304 264 V C -1.245 174.915 176.094 0.110 0.000 1.192 264 V CA -0.802 61.568 62.300 0.117 0.000 0.962 264 V CB 1.991 33.898 31.823 0.140 0.000 1.045 264 V HN 1.142 nan 8.190 nan 0.000 0.428 265 E N 5.396 125.646 120.200 0.082 0.000 2.194 265 E HA 0.468 4.819 4.350 0.002 0.000 0.284 265 E C -0.658 176.010 176.600 0.112 0.000 1.035 265 E CA -0.433 56.011 56.400 0.072 0.000 0.836 265 E CB 0.983 30.672 29.700 -0.019 0.000 1.070 265 E HN 0.662 nan 8.360 nan 0.000 0.401 266 L N 2.575 123.886 121.223 0.146 0.000 2.479 266 L HA 0.094 4.436 4.340 0.002 0.000 0.249 266 L C 1.944 178.962 176.870 0.246 0.000 1.178 266 L CA -0.160 54.773 54.840 0.156 0.000 0.811 266 L CB 0.790 42.916 42.059 0.112 0.000 1.187 266 L HN 0.686 nan 8.230 nan 0.000 0.480 267 S N -0.620 115.191 115.700 0.185 0.000 2.419 267 S HA -0.167 4.304 4.470 0.002 0.000 0.233 267 S C 0.958 175.586 174.600 0.045 0.000 1.016 267 S CA 1.155 59.458 58.200 0.172 0.000 0.974 267 S CB -0.372 62.874 63.200 0.077 0.000 0.786 267 S HN 0.843 nan 8.310 nan 0.000 0.492 268 D N -0.380 120.056 120.400 0.061 0.000 2.368 268 D HA 0.303 4.944 4.640 0.002 0.000 0.218 268 D C 1.356 177.699 176.300 0.072 0.000 1.112 268 D CA 0.426 54.428 54.000 0.002 0.000 0.834 268 D CB -0.297 40.506 40.800 0.005 0.000 0.953 268 D HN 0.542 nan 8.370 nan 0.000 0.505 269 G N 0.646 109.588 108.800 0.236 0.000 2.225 269 G HA2 -0.332 3.630 3.960 0.002 0.000 0.254 269 G HA3 -0.332 3.630 3.960 0.002 0.000 0.254 269 G C 0.501 175.490 174.900 0.149 0.000 0.988 269 G CA 0.008 45.267 45.100 0.265 0.000 0.625 269 G HN 0.460 nan 8.290 nan 0.000 0.527 270 R N -0.237 120.328 120.500 0.108 0.000 2.784 270 R HA 0.444 4.785 4.340 0.002 0.000 0.266 270 R C -0.030 176.325 176.300 0.093 0.000 1.044 270 R CA 0.173 56.318 56.100 0.076 0.000 1.151 270 R CB 0.849 31.187 30.300 0.064 0.000 1.037 270 R HN 0.115 nan 8.270 nan 0.000 0.478 271 V N 3.565 123.527 119.914 0.080 0.000 2.417 271 V HA 0.221 4.342 4.120 0.002 0.000 0.291 271 V C -0.644 175.566 176.094 0.194 0.000 1.024 271 V CA -0.805 61.569 62.300 0.123 0.000 0.861 271 V CB 1.492 33.377 31.823 0.103 0.000 0.985 271 V HN 0.417 nan 8.190 nan 0.000 0.436 272 L N 6.292 127.625 121.223 0.182 0.000 2.282 272 L HA 0.644 4.985 4.340 0.002 0.000 0.288 272 L C -0.737 176.232 176.870 0.166 0.000 1.033 272 L CA -0.030 54.916 54.840 0.177 0.000 0.807 272 L CB 1.299 43.444 42.059 0.144 0.000 1.209 272 L HN 0.660 nan 8.230 nan 0.000 0.423 273 L N 5.792 127.088 121.223 0.122 0.000 2.295 273 L HA 0.555 4.897 4.340 0.002 0.000 0.285 273 L C -0.860 176.008 176.870 -0.003 0.000 1.035 273 L CA -0.200 54.627 54.840 -0.021 0.000 0.806 273 L CB 0.948 42.828 42.059 -0.299 0.000 1.214 273 L HN 0.776 nan 8.230 nan 0.000 0.426 274 N N 3.234 121.939 118.700 0.008 0.000 2.504 274 N HA 0.282 5.023 4.740 0.002 0.000 0.280 274 N C -1.893 173.625 175.510 0.014 0.000 1.052 274 N CA -0.149 52.926 53.050 0.041 0.000 0.887 274 N CB 1.988 40.546 38.487 0.118 0.000 1.323 274 N HN 0.567 nan 8.380 nan 0.000 0.509 275 S N 2.147 117.844 115.700 -0.004 0.000 2.532 275 S HA 0.435 4.906 4.470 0.002 0.000 0.301 275 S C -0.225 174.375 174.600 0.001 0.000 1.083 275 S CA -0.786 57.398 58.200 -0.026 0.000 1.025 275 S CB 1.458 64.628 63.200 -0.050 0.000 1.056 275 S HN 0.635 nan 8.310 nan 0.000 0.494 276 R N 1.956 122.446 120.500 -0.017 0.000 2.623 276 R HA 0.061 4.402 4.340 0.002 0.000 0.271 276 R C -0.975 175.341 176.300 0.026 0.000 1.043 276 R CA 0.130 56.231 56.100 0.001 0.000 1.083 276 R CB 0.271 30.559 30.300 -0.020 0.000 0.974 276 R HN 0.562 nan 8.270 nan 0.000 0.436 277 D N 2.050 122.472 120.400 0.036 0.000 2.427 277 D HA 0.065 4.706 4.640 0.002 0.000 0.226 277 D C 0.612 176.943 176.300 0.051 0.000 1.076 277 D CA -0.308 53.718 54.000 0.044 0.000 0.849 277 D CB 1.404 42.230 40.800 0.043 0.000 1.052 277 D HN 0.565 nan 8.370 nan 0.000 0.515 278 S N 2.311 118.055 115.700 0.073 0.000 2.515 278 S HA -0.061 4.411 4.470 0.002 0.000 0.231 278 S C 1.694 176.291 174.600 -0.004 0.000 0.987 278 S CA 0.472 58.714 58.200 0.069 0.000 0.936 278 S CB 0.041 63.324 63.200 0.139 0.000 0.766 278 S HN 0.398 nan 8.310 nan 0.000 0.528 279 A N 1.494 124.311 122.820 -0.005 0.000 2.238 279 A HA 0.328 4.649 4.320 0.002 0.000 0.208 279 A C 0.976 178.564 177.584 0.007 0.000 1.177 279 A CA -0.171 51.859 52.037 -0.013 0.000 0.804 279 A CB -0.518 18.475 19.000 -0.011 0.000 0.823 279 A HN 0.497 nan 8.150 nan 0.000 0.482 280 R N -0.846 119.662 120.500 0.014 0.000 3.418 280 R HA -0.168 4.174 4.340 0.002 0.000 0.274 280 R C 1.175 177.483 176.300 0.012 0.000 1.108 280 R CA 0.626 56.731 56.100 0.008 0.000 0.741 280 R CB -2.834 27.468 30.300 0.004 0.000 1.223 280 R HN 0.791 nan 8.270 nan 0.000 0.434 281 S N -0.821 114.900 115.700 0.035 0.000 2.442 281 S HA -0.023 4.448 4.470 0.002 0.000 0.236 281 S C 1.657 176.268 174.600 0.017 0.000 1.007 281 S CA 1.175 59.422 58.200 0.078 0.000 0.965 281 S CB 0.352 63.648 63.200 0.160 0.000 0.773 281 S HN 1.119 nan 8.310 nan 0.000 0.504 282 G N -0.778 107.952 108.800 -0.117 0.000 2.176 282 G HA2 -0.176 3.786 3.960 0.002 0.000 0.232 282 G HA3 -0.176 3.786 3.960 0.002 0.000 0.232 282 G C -0.127 174.343 174.900 -0.717 0.000 0.986 282 G CA 0.209 45.067 45.100 -0.403 0.000 0.643 282 G HN 0.589 nan 8.290 nan 0.000 0.522 283 Y N -0.514 119.776 120.300 -0.016 0.000 2.644 283 Y HA 0.798 5.350 4.550 0.002 0.000 0.338 283 Y C 0.535 176.424 175.900 -0.019 0.000 1.119 283 Y CA -1.433 56.652 58.100 -0.025 0.000 1.060 283 Y CB 0.801 39.241 38.460 -0.034 0.000 1.294 283 Y HN -0.003 nan 8.280 nan 0.000 0.472 284 R N 1.237 121.823 120.500 0.144 0.000 2.531 284 R HA 0.384 4.725 4.340 0.002 0.000 0.273 284 R C -0.837 175.499 176.300 0.059 0.000 1.070 284 R CA -0.610 55.533 56.100 0.073 0.000 1.112 284 R CB 0.612 30.927 30.300 0.026 0.000 1.049 284 R HN 0.656 nan 8.270 nan 0.000 0.508 285 K N 0.687 121.108 120.400 0.035 0.000 2.156 285 K HA 0.516 4.838 4.320 0.002 0.000 0.250 285 K C -0.508 176.095 176.600 0.005 0.000 0.955 285 K CA -0.807 55.490 56.287 0.018 0.000 0.855 285 K CB 1.932 34.439 32.500 0.012 0.000 1.101 285 K HN 0.440 nan 8.250 nan 0.000 0.434 286 V N -1.820 118.097 119.914 0.006 0.000 2.971 286 V HA 0.960 5.082 4.120 0.002 0.000 0.309 286 V C -1.200 174.907 176.094 0.021 0.000 1.130 286 V CA -0.841 61.469 62.300 0.017 0.000 0.964 286 V CB 1.568 33.413 31.823 0.037 0.000 1.029 286 V HN 0.904 nan 8.190 nan 0.000 0.427 287 A N 2.475 125.316 122.820 0.035 0.000 2.609 287 A HA 0.976 5.297 4.320 0.002 0.000 0.291 287 A C -1.410 176.286 177.584 0.187 0.000 1.096 287 A CA -0.653 51.437 52.037 0.088 0.000 0.684 287 A CB 2.111 21.149 19.000 0.064 0.000 1.282 287 A HN 1.670 nan 8.150 nan 0.000 0.412 288 V N 0.317 120.379 119.914 0.246 0.000 2.841 288 V HA 0.747 4.869 4.120 0.002 0.000 0.310 288 V C -0.033 176.165 176.094 0.172 0.000 1.090 288 V CA -0.454 61.988 62.300 0.236 0.000 0.930 288 V CB 2.103 33.998 31.823 0.121 0.000 1.014 288 V HN 1.085 nan 8.190 nan 0.000 0.425 289 S N 1.493 117.204 115.700 0.018 0.000 2.501 289 S HA 0.567 5.039 4.470 0.002 0.000 0.301 289 S C 0.555 175.093 174.600 -0.104 0.000 1.096 289 S CA 0.231 58.272 58.200 -0.265 0.000 1.063 289 S CB 1.624 64.383 63.200 -0.736 0.000 1.042 289 S HN 1.031 nan 8.310 nan 0.000 0.494 290 T N -0.066 114.440 114.554 -0.079 0.000 3.182 290 T HA 0.250 4.602 4.350 0.002 0.000 0.277 290 T C -0.071 174.626 174.700 -0.006 0.000 1.013 290 T CA -0.186 61.901 62.100 -0.022 0.000 0.900 290 T CB -0.241 68.626 68.868 -0.002 0.000 1.098 290 T HN 0.622 nan 8.240 nan 0.000 0.543 291 D N 0.399 120.777 120.400 -0.037 0.000 2.720 291 D HA 0.302 4.943 4.640 0.002 0.000 0.285 291 D C 1.252 177.531 176.300 -0.034 0.000 1.359 291 D CA -0.364 53.647 54.000 0.019 0.000 0.818 291 D CB -0.310 40.501 40.800 0.018 0.000 1.108 291 D HN 0.377 nan 8.370 nan 0.000 0.474 292 G N -0.164 108.621 108.800 -0.025 0.000 2.198 292 G HA2 -0.006 3.955 3.960 0.002 0.000 0.257 292 G HA3 -0.006 3.955 3.960 0.002 0.000 0.257 292 G C 1.173 175.941 174.900 -0.221 0.000 1.042 292 G CA 0.407 45.471 45.100 -0.061 0.000 0.791 292 G HN 1.442 nan 8.290 nan 0.000 0.502 293 G N -1.606 107.037 108.800 -0.262 0.000 2.179 293 G HA2 -0.283 3.678 3.960 0.002 0.000 0.260 293 G HA3 -0.283 3.678 3.960 0.002 0.000 0.260 293 G C 0.804 175.540 174.900 -0.273 0.000 0.977 293 G CA 1.600 46.528 45.100 -0.286 0.000 0.641 293 G HN 1.789 nan 8.290 nan 0.000 0.533 294 H N 1.370 120.209 119.070 -0.384 0.000 2.321 294 H HA 0.255 4.812 4.556 0.002 0.000 0.300 294 H C 1.667 176.954 175.328 -0.068 0.000 1.087 294 H CA 2.716 58.644 56.048 -0.200 0.000 1.319 294 H CB 0.101 29.737 29.762 -0.210 0.000 1.379 294 H HN 0.880 nan 8.280 nan 0.000 0.501 295 S N -1.730 113.798 115.700 -0.286 0.000 2.564 295 S HA 0.490 4.961 4.470 0.002 0.000 0.274 295 S C -1.514 172.861 174.600 -0.375 0.000 1.124 295 S CA -1.014 57.068 58.200 -0.196 0.000 0.869 295 S CB 1.821 65.003 63.200 -0.031 0.000 1.105 295 S HN 0.215 nan 8.310 nan 0.000 0.472 296 Y N -0.010 120.293 120.300 0.004 0.000 2.562 296 Y HA 0.732 5.283 4.550 0.002 0.000 0.343 296 Y C 1.147 177.060 175.900 0.021 0.000 1.025 296 Y CA -0.406 57.703 58.100 0.015 0.000 1.082 296 Y CB 1.751 40.217 38.460 0.009 0.000 1.264 296 Y HN 1.071 nan 8.280 nan 0.000 0.478 297 G N 0.822 109.721 108.800 0.166 0.000 2.516 297 G HA2 0.430 4.392 3.960 0.002 0.000 0.276 297 G HA3 0.430 4.392 3.960 0.002 0.000 0.276 297 G C -2.620 172.343 174.900 0.105 0.000 1.390 297 G CA -1.298 43.867 45.100 0.108 0.000 1.050 297 G HN 0.358 nan 8.290 nan 0.000 0.519 298 P HA 0.268 nan 4.420 nan 0.000 0.269 298 P C -0.457 176.872 177.300 0.048 0.000 1.215 298 P CA -0.411 62.720 63.100 0.052 0.000 0.780 298 P CB 0.958 32.680 31.700 0.037 0.000 0.898 299 V N 2.255 122.189 119.914 0.032 0.000 2.465 299 V HA 0.419 4.540 4.120 0.002 0.000 0.279 299 V C 0.671 176.772 176.094 0.013 0.000 1.045 299 V CA -0.059 62.252 62.300 0.018 0.000 0.938 299 V CB 0.849 32.675 31.823 0.005 0.000 0.986 299 V HN 0.761 nan 8.190 nan 0.000 0.467 300 T N 2.266 116.826 114.554 0.010 0.000 2.930 300 T HA 0.724 5.075 4.350 0.002 0.000 0.290 300 T C -0.465 174.232 174.700 -0.004 0.000 1.052 300 T CA -0.771 61.329 62.100 0.000 0.000 1.017 300 T CB 1.622 70.489 68.868 -0.003 0.000 1.137 300 T HN 0.292 nan 8.240 nan 0.000 0.511 301 I N 1.967 122.526 120.570 -0.019 0.000 2.416 301 I HA 0.205 4.376 4.170 0.002 0.000 0.288 301 I C 0.024 176.098 176.117 -0.072 0.000 1.051 301 I CA -0.266 61.016 61.300 -0.029 0.000 1.375 301 I CB 0.681 38.655 38.000 -0.043 0.000 1.407 301 I HN 0.672 nan 8.210 nan 0.000 0.516 302 D N 6.924 127.295 120.400 -0.048 0.000 2.456 302 D HA 0.163 4.805 4.640 0.002 0.000 0.219 302 D C 0.918 177.138 176.300 -0.134 0.000 1.126 302 D CA -0.296 53.663 54.000 -0.068 0.000 0.890 302 D CB 0.671 41.453 40.800 -0.030 0.000 1.025 302 D HN 0.394 nan 8.370 nan 0.000 0.511 303 R N 1.930 122.262 120.500 -0.280 0.000 2.323 303 R HA -0.006 4.336 4.340 0.002 0.000 0.198 303 R C 0.452 176.662 176.300 -0.150 0.000 0.988 303 R CA 0.293 56.082 56.100 -0.518 0.000 1.041 303 R CB 0.471 30.414 30.300 -0.596 0.000 0.926 303 R HN 0.359 nan 8.270 nan 0.000 0.476 304 D N 0.445 120.810 120.400 -0.058 0.000 2.348 304 D HA -0.027 4.614 4.640 0.002 0.000 0.216 304 D C 0.345 176.605 176.300 -0.067 0.000 0.970 304 D CA 0.943 54.938 54.000 -0.008 0.000 0.889 304 D CB 0.355 41.206 40.800 0.084 0.000 0.912 304 D HN 0.191 nan 8.370 nan 0.000 0.524 305 L N 2.327 123.519 121.223 -0.052 0.000 2.495 305 L HA 0.284 4.625 4.340 0.002 0.000 0.248 305 L C -2.450 174.463 176.870 0.071 0.000 1.229 305 L CA -1.701 53.047 54.840 -0.153 0.000 0.942 305 L CB 1.685 43.470 42.059 -0.456 0.000 1.242 305 L HN -0.308 nan 8.230 nan 0.000 0.484 306 P HA 0.060 nan 4.420 nan 0.000 0.269 306 P C -0.942 176.302 177.300 -0.093 0.000 1.209 306 P CA 0.184 63.215 63.100 -0.114 0.000 0.776 306 P CB 1.498 33.116 31.700 -0.136 0.000 0.876 307 D N 2.226 122.529 120.400 -0.162 0.000 2.836 307 D HA 0.126 4.767 4.640 0.002 0.000 0.215 307 D C -2.450 173.785 176.300 -0.108 0.000 1.255 307 D CA -1.654 52.300 54.000 -0.078 0.000 0.822 307 D CB 2.701 43.497 40.800 -0.007 0.000 1.656 307 D HN 0.101 nan 8.370 nan 0.000 0.511 308 P HA 0.127 nan 4.420 nan 0.000 0.256 308 P C -0.722 176.562 177.300 -0.027 0.000 1.384 308 P CA 0.269 63.332 63.100 -0.062 0.000 0.879 308 P CB -0.050 31.621 31.700 -0.049 0.000 1.403 309 T N -0.804 113.742 114.554 -0.015 0.000 3.386 309 T HA -0.126 4.226 4.350 0.002 0.000 0.422 309 T C -0.487 174.235 174.700 0.037 0.000 0.767 309 T CA 0.397 62.506 62.100 0.015 0.000 2.225 309 T CB -2.117 66.766 68.868 0.026 0.000 1.714 309 T HN 0.478 nan 8.240 nan 0.000 0.727 310 N N 0.777 119.485 118.700 0.014 0.000 2.823 310 N HA 0.503 5.244 4.740 0.002 0.000 0.251 310 N C -0.955 174.472 175.510 -0.138 0.000 1.392 310 N CA -0.732 52.328 53.050 0.016 0.000 0.864 310 N CB 1.197 39.709 38.487 0.041 0.000 1.481 310 N HN 0.209 nan 8.380 nan 0.000 0.508 311 N N 0.265 118.712 118.700 -0.421 0.000 2.354 311 N HA 0.730 5.471 4.740 0.002 0.000 0.246 311 N C -1.121 174.204 175.510 -0.309 0.000 1.285 311 N CA 0.322 53.034 53.050 -0.562 0.000 0.925 311 N CB 0.858 38.589 38.487 -1.260 0.000 1.174 311 N HN 0.699 nan 8.380 nan 0.000 0.478 312 A N -0.489 122.170 122.820 -0.268 0.000 2.564 312 A HA 0.575 4.896 4.320 0.002 0.000 0.291 312 A C -1.276 176.161 177.584 -0.246 0.000 1.102 312 A CA -0.571 51.291 52.037 -0.292 0.000 0.660 312 A CB 0.724 19.522 19.000 -0.337 0.000 1.283 312 A HN 0.577 nan 8.150 nan 0.000 0.430 313 S N -0.540 114.960 115.700 -0.332 0.000 2.569 313 S HA 0.834 5.306 4.470 0.002 0.000 0.280 313 S C -1.453 173.088 174.600 -0.098 0.000 1.111 313 S CA -0.397 57.713 58.200 -0.149 0.000 0.887 313 S CB 1.264 64.408 63.200 -0.094 0.000 1.095 313 S HN 1.599 nan 8.310 nan 0.000 0.476 314 I N 4.450 125.071 120.570 0.086 0.000 2.571 314 I HA 0.635 4.806 4.170 0.002 0.000 0.289 314 I C -1.446 174.776 176.117 0.176 0.000 1.115 314 I CA -0.967 60.470 61.300 0.229 0.000 1.045 314 I CB 1.360 39.577 38.000 0.363 0.000 1.238 314 I HN 0.863 nan 8.210 nan 0.000 0.424 315 I N 3.876 124.553 120.570 0.179 0.000 2.969 315 I HA 0.588 4.759 4.170 0.002 0.000 0.307 315 I C -0.873 175.322 176.117 0.129 0.000 1.149 315 I CA -1.074 60.310 61.300 0.139 0.000 1.008 315 I CB 1.889 39.962 38.000 0.121 0.000 1.232 315 I HN 0.408 nan 8.210 nan 0.000 0.435 316 R N 2.653 123.220 120.500 0.112 0.000 2.449 316 R HA 0.266 4.608 4.340 0.002 0.000 0.296 316 R C 0.854 177.187 176.300 0.055 0.000 1.047 316 R CA 0.514 56.673 56.100 0.097 0.000 1.018 316 R CB 1.322 31.687 30.300 0.109 0.000 0.962 316 R HN 0.967 nan 8.270 nan 0.000 0.428 317 A N 3.725 126.514 122.820 -0.052 0.000 1.968 317 A HA -0.041 4.280 4.320 0.002 0.000 0.217 317 A C 0.301 177.611 177.584 -0.456 0.000 1.169 317 A CA 1.042 52.894 52.037 -0.308 0.000 0.638 317 A CB 0.102 18.739 19.000 -0.605 0.000 0.812 317 A HN 0.540 nan 8.150 nan 0.000 0.446 318 F N -0.675 119.388 119.950 0.187 0.000 2.660 318 F HA 0.335 4.863 4.527 0.002 0.000 0.352 318 F C -1.922 173.949 175.800 0.118 0.000 1.257 318 F CA -2.346 55.741 58.000 0.146 0.000 1.200 318 F CB 1.390 40.466 39.000 0.127 0.000 1.473 318 F HN 0.023 nan 8.300 nan 0.000 0.561 319 P HA -0.084 nan 4.420 nan 0.000 0.223 319 P C 0.492 177.866 177.300 0.124 0.000 1.151 319 P CA 1.221 64.403 63.100 0.136 0.000 0.787 319 P CB 0.478 32.236 31.700 0.096 0.000 0.788 320 D N -0.434 120.058 120.400 0.153 0.000 2.339 320 D HA 0.157 4.798 4.640 0.002 0.000 0.217 320 D C 0.932 177.325 176.300 0.154 0.000 1.050 320 D CA 0.050 54.127 54.000 0.128 0.000 0.856 320 D CB -0.165 40.700 40.800 0.109 0.000 0.922 320 D HN 0.106 nan 8.370 nan 0.000 0.518 321 A N 2.241 125.180 122.820 0.197 0.000 2.445 321 A HA 0.368 4.689 4.320 0.002 0.000 0.242 321 A C -2.059 175.652 177.584 0.212 0.000 1.075 321 A CA -0.829 51.313 52.037 0.175 0.000 0.777 321 A CB -0.015 19.096 19.000 0.186 0.000 1.013 321 A HN -0.055 nan 8.150 nan 0.000 0.493 322 P HA 0.327 nan 4.420 nan 0.000 0.274 322 P C -0.106 177.201 177.300 0.012 0.000 1.231 322 P CA -0.032 63.133 63.100 0.108 0.000 0.790 322 P CB 0.603 32.325 31.700 0.037 0.000 0.951 323 A N 1.660 124.330 122.820 -0.250 0.000 2.565 323 A HA 0.360 4.681 4.320 0.002 0.000 0.237 323 A C 1.586 179.018 177.584 -0.254 0.000 1.053 323 A CA 0.876 52.542 52.037 -0.618 0.000 0.755 323 A CB -1.560 16.880 19.000 -0.933 0.000 0.980 323 A HN 0.929 nan 8.150 nan 0.000 0.506 324 G N 1.463 110.153 108.800 -0.183 0.000 2.212 324 G HA2 -0.236 3.725 3.960 0.002 0.000 0.266 324 G HA3 -0.236 3.725 3.960 0.002 0.000 0.266 324 G C 0.704 175.580 174.900 -0.040 0.000 0.978 324 G CA 1.194 46.241 45.100 -0.089 0.000 0.632 324 G HN 2.214 nan 8.290 nan 0.000 0.537 325 S N -0.011 115.677 115.700 -0.021 0.000 2.600 325 S HA 0.702 5.174 4.470 0.002 0.000 0.265 325 S C 1.791 176.399 174.600 0.014 0.000 1.325 325 S CA 0.488 58.686 58.200 -0.004 0.000 1.002 325 S CB 1.646 64.849 63.200 0.005 0.000 0.921 325 S HN 1.675 nan 8.310 nan 0.000 0.554 326 A N 1.762 124.583 122.820 0.002 0.000 1.883 326 A HA -0.110 4.211 4.320 0.002 0.000 0.217 326 A C 2.351 179.961 177.584 0.043 0.000 1.186 326 A CA 1.495 53.540 52.037 0.013 0.000 0.624 326 A CB -0.798 18.199 19.000 -0.004 0.000 0.822 326 A HN 0.905 nan 8.150 nan 0.000 0.444 327 R N -0.629 119.881 120.500 0.017 0.000 2.152 327 R HA -0.040 4.301 4.340 0.002 0.000 0.232 327 R C 2.183 178.627 176.300 0.239 0.000 1.117 327 R CA 0.993 57.130 56.100 0.062 0.000 0.981 327 R CB -0.376 29.806 30.300 -0.198 0.000 0.870 327 R HN 0.513 nan 8.270 nan 0.000 0.451 328 A N 0.854 123.777 122.820 0.172 0.000 2.168 328 A HA -0.089 4.232 4.320 0.002 0.000 0.215 328 A C 1.443 179.133 177.584 0.177 0.000 1.152 328 A CA 0.953 53.117 52.037 0.212 0.000 0.716 328 A CB -0.008 19.116 19.000 0.207 0.000 0.794 328 A HN 0.177 nan 8.150 nan 0.000 0.465 329 K N -0.439 120.039 120.400 0.130 0.000 2.404 329 K HA 0.204 4.525 4.320 0.002 0.000 0.194 329 K C -0.500 176.138 176.600 0.063 0.000 1.023 329 K CA -0.061 56.273 56.287 0.077 0.000 1.094 329 K CB 0.617 33.138 32.500 0.034 0.000 0.841 329 K HN 0.252 nan 8.250 nan 0.000 0.523 330 V N 2.878 122.873 119.914 0.135 0.000 2.432 330 V HA 0.264 4.386 4.120 0.002 0.000 0.275 330 V C -0.139 175.998 176.094 0.073 0.000 1.043 330 V CA -0.462 61.908 62.300 0.116 0.000 0.925 330 V CB 0.924 32.900 31.823 0.256 0.000 0.985 330 V HN 0.129 nan 8.190 nan 0.000 0.466 331 L N 5.826 127.066 121.223 0.028 0.000 2.354 331 L HA 0.670 5.012 4.340 0.002 0.000 0.269 331 L C -0.703 176.291 176.870 0.208 0.000 1.005 331 L CA -0.619 54.288 54.840 0.112 0.000 0.819 331 L CB 2.176 44.323 42.059 0.145 0.000 1.311 331 L HN 0.408 nan 8.230 nan 0.000 0.423 332 L N 1.883 123.244 121.223 0.230 0.000 2.342 332 L HA 0.581 4.923 4.340 0.002 0.000 0.271 332 L C -1.219 175.872 176.870 0.368 0.000 1.008 332 L CA -0.506 54.487 54.840 0.256 0.000 0.818 332 L CB 2.367 44.436 42.059 0.017 0.000 1.296 332 L HN 0.382 nan 8.230 nan 0.000 0.427 333 F N 1.635 121.663 119.950 0.131 0.000 2.569 333 F HA 0.627 5.155 4.527 0.002 0.000 0.312 333 F C -0.558 175.224 175.800 -0.030 0.000 1.109 333 F CA -0.403 57.578 58.000 -0.032 0.000 0.919 333 F CB 2.090 40.865 39.000 -0.376 0.000 1.211 333 F HN 0.402 nan 8.300 nan 0.000 0.446 334 S N 5.861 121.173 115.700 -0.645 0.000 2.532 334 S HA 0.815 5.286 4.470 0.002 0.000 0.299 334 S C -1.316 172.870 174.600 -0.691 0.000 1.105 334 S CA -0.557 57.380 58.200 -0.439 0.000 1.018 334 S CB 1.888 64.958 63.200 -0.217 0.000 1.021 334 S HN 1.019 nan 8.310 nan 0.000 0.483 335 N N 0.833 119.319 118.700 -0.356 0.000 3.308 335 N HA 0.425 5.166 4.740 0.002 0.000 0.276 335 N C -1.647 173.806 175.510 -0.095 0.000 1.533 335 N CA -0.655 52.249 53.050 -0.243 0.000 0.878 335 N CB 1.035 39.344 38.487 -0.295 0.000 1.566 335 N HN 0.904 nan 8.380 nan 0.000 0.546 336 A N -0.147 122.626 122.820 -0.079 0.000 2.310 336 A HA 0.684 5.006 4.320 0.002 0.000 0.300 336 A C 0.436 177.976 177.584 -0.074 0.000 1.269 336 A CA -0.087 51.894 52.037 -0.093 0.000 0.909 336 A CB -0.614 18.347 19.000 -0.065 0.000 1.144 336 A HN 0.921 nan 8.150 nan 0.000 0.540 337 A N 3.067 125.833 122.820 -0.089 0.000 3.118 337 A HA 0.549 4.870 4.320 0.002 0.000 0.256 337 A C 0.508 178.042 177.584 -0.083 0.000 1.667 337 A CA 0.425 52.424 52.037 -0.064 0.000 1.338 337 A CB -0.731 18.234 19.000 -0.059 0.000 1.127 337 A HN 1.306 nan 8.150 nan 0.000 0.634 338 S N -0.346 115.298 115.700 -0.093 0.000 2.547 338 S HA 0.375 4.846 4.470 0.002 0.000 0.270 338 S C 0.123 174.643 174.600 -0.134 0.000 1.150 338 S CA -0.482 57.654 58.200 -0.106 0.000 0.850 338 S CB 1.247 64.391 63.200 -0.094 0.000 1.118 338 S HN 0.519 nan 8.310 nan 0.000 0.461 339 Q N 1.058 120.765 119.800 -0.155 0.000 2.352 339 Q HA 0.096 4.438 4.340 0.002 0.000 0.212 339 Q C 1.402 177.321 176.000 -0.134 0.000 0.888 339 Q CA 0.958 56.642 55.803 -0.198 0.000 0.934 339 Q CB 0.555 29.138 28.738 -0.258 0.000 1.093 339 Q HN 0.901 nan 8.270 nan 0.000 0.523 340 T N -3.044 111.449 114.554 -0.101 0.000 3.098 340 T HA 0.091 4.443 4.350 0.002 0.000 0.246 340 T C 1.001 175.666 174.700 -0.058 0.000 0.983 340 T CA 0.378 62.433 62.100 -0.075 0.000 1.094 340 T CB 0.380 69.206 68.868 -0.071 0.000 1.035 340 T HN 0.097 nan 8.240 nan 0.000 0.456 341 S N 0.386 116.051 115.700 -0.059 0.000 2.599 341 S HA 0.606 5.077 4.470 0.002 0.000 0.294 341 S C -0.829 173.745 174.600 -0.044 0.000 1.094 341 S CA -1.082 57.091 58.200 -0.046 0.000 0.931 341 S CB 1.786 64.959 63.200 -0.045 0.000 1.093 341 S HN 0.356 nan 8.310 nan 0.000 0.488 342 R N 2.206 122.689 120.500 -0.027 0.000 2.893 342 R HA 0.402 4.743 4.340 0.002 0.000 0.243 342 R C -0.075 176.203 176.300 -0.037 0.000 1.481 342 R CA -0.044 56.045 56.100 -0.018 0.000 1.250 342 R CB -0.163 30.148 30.300 0.017 0.000 1.213 342 R HN 0.824 nan 8.270 nan 0.000 0.609 343 S N -0.141 115.516 115.700 -0.071 0.000 2.688 343 S HA 0.209 4.680 4.470 0.002 0.000 0.275 343 S C -0.786 173.720 174.600 -0.157 0.000 1.175 343 S CA -1.068 57.070 58.200 -0.103 0.000 0.818 343 S CB 1.585 64.736 63.200 -0.083 0.000 1.157 343 S HN 0.336 nan 8.310 nan 0.000 0.482 344 Q N -0.260 119.421 119.800 -0.199 0.000 2.460 344 Q HA -0.111 4.230 4.340 0.002 0.000 0.311 344 Q C 0.359 176.154 176.000 -0.341 0.000 1.396 344 Q CA 1.020 56.681 55.803 -0.237 0.000 0.838 344 Q CB -2.284 26.358 28.738 -0.160 0.000 1.140 344 Q HN 1.228 nan 8.270 nan 0.000 0.415 345 G N 1.029 109.477 108.800 -0.586 0.000 2.272 345 G HA2 0.283 4.244 3.960 0.002 0.000 0.247 345 G HA3 0.283 4.244 3.960 0.002 0.000 0.247 345 G C -0.050 174.309 174.900 -0.902 0.000 1.272 345 G CA 0.385 44.903 45.100 -0.969 0.000 0.921 345 G HN 0.162 nan 8.290 nan 0.000 0.495 346 T N 2.905 117.319 114.554 -0.233 0.000 2.893 346 T HA 0.435 4.786 4.350 0.002 0.000 0.293 346 T C -0.196 174.651 174.700 0.244 0.000 1.027 346 T CA -0.512 61.610 62.100 0.037 0.000 0.988 346 T CB 1.525 70.379 68.868 -0.023 0.000 1.043 346 T HN 0.259 nan 8.240 nan 0.000 0.461 347 I N 3.106 123.818 120.570 0.238 0.000 2.353 347 I HA 0.443 4.614 4.170 0.002 0.000 0.293 347 I C 0.549 176.744 176.117 0.131 0.000 0.992 347 I CA -0.605 60.770 61.300 0.125 0.000 1.268 347 I CB 1.178 39.175 38.000 -0.006 0.000 1.387 347 I HN 0.483 nan 8.210 nan 0.000 0.478 348 R N 5.728 126.345 120.500 0.195 0.000 2.732 348 R HA 0.740 5.081 4.340 0.002 0.000 0.278 348 R C -0.594 175.959 176.300 0.423 0.000 0.976 348 R CA -0.823 55.436 56.100 0.265 0.000 0.963 348 R CB 2.677 33.077 30.300 0.168 0.000 1.150 348 R HN 0.554 nan 8.270 nan 0.000 0.478 349 M N 1.139 121.001 119.600 0.437 0.000 2.395 349 M HA 0.335 4.817 4.480 0.002 0.000 0.307 349 M C -1.225 175.209 176.300 0.224 0.000 1.091 349 M CA -0.370 55.142 55.300 0.353 0.000 0.919 349 M CB 2.297 35.006 32.600 0.181 0.000 1.662 349 M HN 0.591 nan 8.290 nan 0.000 0.440 350 S N 2.577 118.210 115.700 -0.113 0.000 2.503 350 S HA 0.530 5.001 4.470 0.002 0.000 0.301 350 S C -0.229 174.239 174.600 -0.219 0.000 1.087 350 S CA -0.746 57.167 58.200 -0.479 0.000 1.042 350 S CB 1.207 63.621 63.200 -1.311 0.000 1.043 350 S HN 0.931 nan 8.310 nan 0.000 0.489 351 c N 2.785 121.292 118.600 -0.155 0.000 3.000 351 c HA 0.394 4.965 4.570 0.002 0.000 0.286 351 c C 0.294 174.341 174.090 -0.071 0.000 1.343 351 c CA -0.533 55.763 56.329 -0.054 0.000 1.742 351 c CB -1.695 40.815 42.510 0.000 0.000 2.200 351 c HN 0.905 nan 8.230 nan 0.000 0.621 352 D N -1.480 118.832 120.400 -0.147 0.000 2.940 352 D HA 0.116 4.758 4.640 0.002 0.000 0.366 352 D C -0.132 176.085 176.300 -0.139 0.000 1.446 352 D CA -0.235 53.694 54.000 -0.119 0.000 0.780 352 D CB -0.699 40.035 40.800 -0.110 0.000 1.206 352 D HN 0.009 nan 8.370 nan 0.000 0.454 353 D N 0.246 120.572 120.400 -0.123 0.000 2.945 353 D HA -0.138 4.503 4.640 0.002 0.000 0.225 353 D C 1.291 177.505 176.300 -0.143 0.000 1.158 353 D CA 1.719 55.668 54.000 -0.084 0.000 0.805 353 D CB -1.367 39.419 40.800 -0.023 0.000 1.098 353 D HN 0.816 nan 8.370 nan 0.000 0.426 354 G N -0.528 108.055 108.800 -0.363 0.000 2.157 354 G HA2 -0.403 3.559 3.960 0.002 0.000 0.248 354 G HA3 -0.403 3.559 3.960 0.002 0.000 0.248 354 G C 0.954 175.650 174.900 -0.341 0.000 0.979 354 G CA 0.784 45.606 45.100 -0.464 0.000 0.650 354 G HN 0.489 nan 8.290 nan 0.000 0.529 355 Q N -0.185 119.444 119.800 -0.286 0.000 2.123 355 Q HA 0.134 4.475 4.340 0.002 0.000 0.199 355 Q C 1.474 177.365 176.000 -0.182 0.000 0.966 355 Q CA 1.554 57.262 55.803 -0.159 0.000 0.845 355 Q CB 0.114 28.786 28.738 -0.110 0.000 0.907 355 Q HN 0.818 nan 8.270 nan 0.000 0.439 356 T N -3.588 110.765 114.554 -0.335 0.000 2.906 356 T HA 0.484 4.835 4.350 0.002 0.000 0.295 356 T C -1.615 172.788 174.700 -0.494 0.000 1.061 356 T CA -0.859 61.090 62.100 -0.251 0.000 1.000 356 T CB 1.033 69.830 68.868 -0.118 0.000 1.103 356 T HN 0.201 nan 8.240 nan 0.000 0.486 357 W N 2.405 123.683 121.300 -0.037 0.000 2.317 357 W HA 0.384 5.046 4.660 0.002 0.000 0.290 357 W C -1.937 174.574 176.519 -0.014 0.000 0.937 357 W CA -2.123 55.207 57.345 -0.026 0.000 1.790 357 W CB 1.180 30.608 29.460 -0.054 0.000 1.847 357 W HN 0.596 nan 8.180 nan 0.000 0.411 358 P HA -0.055 nan 4.420 nan 0.000 0.221 358 P C 0.295 177.672 177.300 0.127 0.000 1.150 358 P CA 1.072 64.236 63.100 0.107 0.000 0.800 358 P CB 0.862 32.622 31.700 0.101 0.000 0.787 359 V N 0.653 120.655 119.914 0.146 0.000 2.459 359 V HA 0.478 4.599 4.120 0.002 0.000 0.295 359 V C 0.160 176.325 176.094 0.118 0.000 1.029 359 V CA -0.312 62.057 62.300 0.115 0.000 0.874 359 V CB 1.657 33.544 31.823 0.107 0.000 0.985 359 V HN 0.232 nan 8.190 nan 0.000 0.438 360 S N 4.070 119.799 115.700 0.050 0.000 2.550 360 S HA 0.841 5.312 4.470 0.002 0.000 0.270 360 S C -1.213 173.344 174.600 -0.072 0.000 1.145 360 S CA -0.931 57.282 58.200 0.022 0.000 0.852 360 S CB 2.405 65.624 63.200 0.032 0.000 1.119 360 S HN 0.720 nan 8.310 nan 0.000 0.465 361 K N 1.428 121.767 120.400 -0.101 0.000 2.543 361 K HA 0.524 4.846 4.320 0.002 0.000 0.255 361 K C -1.697 174.852 176.600 -0.086 0.000 0.934 361 K CA -0.735 55.418 56.287 -0.223 0.000 0.810 361 K CB 2.167 34.307 32.500 -0.600 0.000 1.315 361 K HN 0.625 nan 8.250 nan 0.000 0.433 362 V N 6.124 125.977 119.914 -0.101 0.000 2.508 362 V HA 0.103 4.224 4.120 0.002 0.000 0.281 362 V C 0.746 176.865 176.094 0.043 0.000 1.041 362 V CA 0.180 62.429 62.300 -0.085 0.000 1.016 362 V CB 0.270 32.008 31.823 -0.141 0.000 0.984 362 V HN 0.786 nan 8.190 nan 0.000 0.478 363 F N 2.284 122.202 119.950 -0.053 0.000 2.622 363 F HA 0.449 4.977 4.527 0.002 0.000 0.288 363 F C 0.758 176.431 175.800 -0.211 0.000 1.120 363 F CA -0.153 57.735 58.000 -0.187 0.000 1.423 363 F CB 0.345 39.209 39.000 -0.227 0.000 1.127 363 F HN 0.463 nan 8.300 nan 0.000 0.588 364 Q N 1.803 121.184 119.800 -0.699 0.000 2.483 364 Q HA 0.388 4.730 4.340 0.002 0.000 0.245 364 Q C -2.464 173.315 176.000 -0.368 0.000 0.902 364 Q CA -2.370 53.160 55.803 -0.456 0.000 0.767 364 Q CB 1.751 30.155 28.738 -0.557 0.000 1.341 364 Q HN -0.086 nan 8.270 nan 0.000 0.453 365 P HA 0.026 nan 4.420 nan 0.000 0.221 365 P C 0.465 177.689 177.300 -0.126 0.000 1.150 365 P CA 1.014 64.019 63.100 -0.158 0.000 0.800 365 P CB 0.391 32.030 31.700 -0.101 0.000 0.787 366 G N -0.350 108.394 108.800 -0.092 0.000 2.714 366 G HA2 0.208 4.169 3.960 0.002 0.000 0.197 366 G HA3 0.208 4.169 3.960 0.002 0.000 0.197 366 G C -0.457 174.409 174.900 -0.057 0.000 1.449 366 G CA -0.229 44.836 45.100 -0.058 0.000 1.065 366 G HN 0.129 nan 8.290 nan 0.000 0.575 367 S N -0.178 115.513 115.700 -0.016 0.000 2.552 367 S HA 0.392 4.863 4.470 0.002 0.000 0.289 367 S C -0.097 174.524 174.600 0.036 0.000 1.304 367 S CA 0.241 58.441 58.200 0.001 0.000 1.063 367 S CB -0.036 63.172 63.200 0.014 0.000 0.848 367 S HN 0.433 nan 8.310 nan 0.000 0.499 368 M N 4.753 124.369 119.600 0.027 0.000 2.331 368 M HA 0.267 4.749 4.480 0.002 0.000 0.228 368 M C -0.584 175.769 176.300 0.087 0.000 0.986 368 M CA -0.196 55.149 55.300 0.074 0.000 0.972 368 M CB 0.997 33.518 32.600 -0.131 0.000 2.359 368 M HN 0.725 nan 8.290 nan 0.000 0.459 369 S N 2.970 118.767 115.700 0.163 0.000 3.171 369 S HA 0.485 4.957 4.470 0.002 0.000 0.170 369 S C -0.514 174.277 174.600 0.319 0.000 0.773 369 S CA -0.025 58.288 58.200 0.188 0.000 1.114 369 S CB 0.128 63.393 63.200 0.108 0.000 0.657 369 S HN 0.604 nan 8.310 nan 0.000 0.624 370 Y N 2.824 123.169 120.300 0.074 0.000 2.336 370 Y HA 0.515 5.066 4.550 0.002 0.000 0.331 370 Y C 0.831 176.805 175.900 0.123 0.000 1.211 370 Y CA -1.396 56.745 58.100 0.068 0.000 1.346 370 Y CB 0.227 38.718 38.460 0.050 0.000 1.271 370 Y HN 0.428 nan 8.280 nan 0.000 0.538 371 S N 0.459 116.280 115.700 0.202 0.000 2.536 371 S HA 0.704 5.175 4.470 0.002 0.000 0.271 371 S C -0.849 173.789 174.600 0.064 0.000 1.134 371 S CA -0.788 57.510 58.200 0.162 0.000 0.897 371 S CB 2.284 65.563 63.200 0.132 0.000 1.094 371 S HN 0.615 nan 8.310 nan 0.000 0.473 372 T N 2.522 117.126 114.554 0.083 0.000 2.971 372 T HA 0.576 4.927 4.350 0.002 0.000 0.304 372 T C -1.278 173.471 174.700 0.082 0.000 1.038 372 T CA -0.569 61.572 62.100 0.068 0.000 1.007 372 T CB 0.697 69.627 68.868 0.105 0.000 1.055 372 T HN 0.698 nan 8.240 nan 0.000 0.451 373 L N 2.908 124.174 121.223 0.072 0.000 2.344 373 L HA 0.801 5.143 4.340 0.002 0.000 0.272 373 L C 0.302 177.252 176.870 0.133 0.000 1.035 373 L CA -0.646 54.256 54.840 0.103 0.000 0.807 373 L CB 2.145 44.261 42.059 0.095 0.000 1.237 373 L HN 0.598 nan 8.230 nan 0.000 0.442 374 T N 1.112 115.755 114.554 0.150 0.000 2.956 374 T HA 0.613 4.964 4.350 0.002 0.000 0.312 374 T C -1.074 173.704 174.700 0.130 0.000 1.151 374 T CA -0.455 61.728 62.100 0.139 0.000 1.024 374 T CB 1.523 70.468 68.868 0.129 0.000 1.140 374 T HN 0.638 nan 8.240 nan 0.000 0.473 375 A N 4.470 127.354 122.820 0.107 0.000 2.362 375 A HA 0.700 5.022 4.320 0.002 0.000 0.276 375 A C -0.248 177.253 177.584 -0.139 0.000 1.153 375 A CA -0.287 51.722 52.037 -0.047 0.000 0.813 375 A CB -0.122 18.902 19.000 0.039 0.000 1.081 375 A HN 0.784 nan 8.150 nan 0.000 0.507 376 L N 3.710 124.764 121.223 -0.283 0.000 2.334 376 L HA 0.340 4.681 4.340 0.002 0.000 0.275 376 L C -1.443 175.324 176.870 -0.172 0.000 1.036 376 L CA -1.986 52.743 54.840 -0.185 0.000 0.807 376 L CB 1.598 43.550 42.059 -0.179 0.000 1.231 376 L HN 0.477 nan 8.230 nan 0.000 0.438 377 P HA -0.166 nan 4.420 nan 0.000 0.219 377 P C 0.550 177.801 177.300 -0.082 0.000 1.146 377 P CA 0.999 64.051 63.100 -0.080 0.000 0.808 377 P CB 0.008 31.668 31.700 -0.066 0.000 0.779 378 D N -1.862 118.476 120.400 -0.103 0.000 2.336 378 D HA 0.079 4.720 4.640 0.002 0.000 0.229 378 D C 1.388 177.629 176.300 -0.098 0.000 1.061 378 D CA 0.532 54.481 54.000 -0.084 0.000 0.875 378 D CB -0.898 39.856 40.800 -0.076 0.000 0.904 378 D HN 0.216 nan 8.370 nan 0.000 0.525 379 G N -0.074 108.633 108.800 -0.156 0.000 2.176 379 G HA2 -0.279 3.682 3.960 0.002 0.000 0.253 379 G HA3 -0.279 3.682 3.960 0.002 0.000 0.253 379 G C 0.543 175.209 174.900 -0.389 0.000 0.979 379 G CA 0.699 45.688 45.100 -0.184 0.000 0.641 379 G HN 0.809 nan 8.290 nan 0.000 0.530 380 T N -2.167 112.124 114.554 -0.440 0.000 2.880 380 T HA 0.736 5.087 4.350 0.002 0.000 0.279 380 T C -0.248 173.869 174.700 -0.972 0.000 0.990 380 T CA -0.686 61.106 62.100 -0.513 0.000 0.938 380 T CB 1.843 70.564 68.868 -0.243 0.000 1.206 380 T HN 0.454 nan 8.240 nan 0.000 0.573 381 Y N -1.258 118.732 120.300 -0.516 0.000 2.462 381 Y HA 0.633 5.184 4.550 0.002 0.000 0.346 381 Y C 0.716 176.316 175.900 -0.500 0.000 0.976 381 Y CA -0.968 56.775 58.100 -0.594 0.000 1.044 381 Y CB 2.261 40.119 38.460 -1.005 0.000 1.230 381 Y HN 1.104 nan 8.280 nan 0.000 0.455 382 G N 1.789 110.539 108.800 -0.083 0.000 2.410 382 G HA2 0.593 4.554 3.960 0.002 0.000 0.330 382 G HA3 0.593 4.554 3.960 0.002 0.000 0.330 382 G C -1.991 172.931 174.900 0.036 0.000 1.142 382 G CA -0.569 44.548 45.100 0.029 0.000 0.902 382 G HN 0.485 nan 8.290 nan 0.000 0.491 383 L N 1.500 122.682 121.223 -0.068 0.000 2.482 383 L HA 0.622 4.963 4.340 0.002 0.000 0.269 383 L C -1.558 175.341 176.870 0.048 0.000 0.967 383 L CA -0.817 54.016 54.840 -0.013 0.000 0.851 383 L CB 1.900 43.888 42.059 -0.117 0.000 1.242 383 L HN 0.418 nan 8.230 nan 0.000 0.404 384 L N 6.695 128.014 121.223 0.160 0.000 2.287 384 L HA 0.713 5.054 4.340 0.002 0.000 0.287 384 L C -1.086 175.917 176.870 0.221 0.000 1.022 384 L CA -0.178 54.768 54.840 0.176 0.000 0.814 384 L CB 1.087 43.259 42.059 0.189 0.000 1.217 384 L HN 0.684 nan 8.230 nan 0.000 0.420 385 Y N 1.317 121.631 120.300 0.023 0.000 2.644 385 Y HA 0.662 5.213 4.550 0.002 0.000 0.338 385 Y C -1.135 174.790 175.900 0.041 0.000 1.119 385 Y CA -1.195 56.947 58.100 0.071 0.000 1.060 385 Y CB 1.204 39.755 38.460 0.153 0.000 1.294 385 Y HN 0.527 nan 8.280 nan 0.000 0.472 386 E N 3.245 123.579 120.200 0.224 0.000 2.055 386 E HA 0.236 4.587 4.350 0.002 0.000 0.274 386 E C -2.198 174.476 176.600 0.123 0.000 0.949 386 E CA -2.098 54.333 56.400 0.051 0.000 0.775 386 E CB 1.450 31.178 29.700 0.047 0.000 1.097 386 E HN 0.487 nan 8.360 nan 0.000 0.404 387 P HA 0.079 nan 4.420 nan 0.000 0.255 387 P C 0.793 178.107 177.300 0.023 0.000 1.248 387 P CA 0.514 63.648 63.100 0.058 0.000 0.807 387 P CB 0.778 32.439 31.700 -0.064 0.000 1.150 388 G N -0.150 108.643 108.800 -0.011 0.000 2.278 388 G HA2 -0.232 3.729 3.960 0.002 0.000 0.210 388 G HA3 -0.232 3.729 3.960 0.002 0.000 0.210 388 G C 0.879 175.761 174.900 -0.029 0.000 1.000 388 G CA 0.503 45.593 45.100 -0.017 0.000 0.635 388 G HN 0.433 nan 8.290 nan 0.000 0.495 389 T N -1.469 113.058 114.554 -0.044 0.000 3.054 389 T HA 0.595 4.946 4.350 0.002 0.000 0.255 389 T C 1.560 176.231 174.700 -0.047 0.000 1.035 389 T CA 1.458 63.534 62.100 -0.039 0.000 0.941 389 T CB 1.145 69.985 68.868 -0.046 0.000 1.026 389 T HN 2.190 nan 8.240 nan 0.000 0.533 390 G N 1.531 110.283 108.800 -0.080 0.000 2.249 390 G HA2 0.207 4.168 3.960 0.002 0.000 0.089 390 G HA3 0.207 4.168 3.960 0.002 0.000 0.089 390 G C -1.858 172.903 174.900 -0.232 0.000 1.206 390 G CA -0.558 44.475 45.100 -0.111 0.000 1.190 390 G HN 0.302 nan 8.290 nan 0.000 0.454 391 I N 1.296 121.634 120.570 -0.385 0.000 2.466 391 I HA 0.628 4.799 4.170 0.002 0.000 0.289 391 I C 0.033 175.877 176.117 -0.454 0.000 1.026 391 I CA -0.464 60.565 61.300 -0.453 0.000 1.078 391 I CB 1.659 39.239 38.000 -0.699 0.000 1.249 391 I HN 0.672 nan 8.210 nan 0.000 0.429 392 R N 4.676 124.890 120.500 -0.477 0.000 2.670 392 R HA 0.454 4.796 4.340 0.002 0.000 0.289 392 R C -1.831 174.264 176.300 -0.342 0.000 0.965 392 R CA -0.638 55.176 56.100 -0.476 0.000 0.899 392 R CB 2.333 32.217 30.300 -0.693 0.000 1.173 392 R HN 0.526 nan 8.270 nan 0.000 0.456 393 Y N 2.607 122.706 120.300 -0.334 0.000 2.331 393 Y HA 0.647 5.198 4.550 0.002 0.000 0.338 393 Y C -1.264 174.581 175.900 -0.092 0.000 0.992 393 Y CA -0.488 57.492 58.100 -0.201 0.000 1.121 393 Y CB 1.628 39.904 38.460 -0.307 0.000 1.184 393 Y HN 0.732 nan 8.280 nan 0.000 0.469 394 A N 5.134 127.478 122.820 -0.793 0.000 2.380 394 A HA 0.634 4.956 4.320 0.002 0.000 0.315 394 A C -1.492 175.513 177.584 -0.965 0.000 1.101 394 A CA -0.872 50.719 52.037 -0.743 0.000 0.771 394 A CB 1.229 19.973 19.000 -0.427 0.000 1.287 394 A HN 0.761 nan 8.150 nan 0.000 0.436 395 N N 0.187 118.446 118.700 -0.735 0.000 2.296 395 N HA 0.755 5.497 4.740 0.002 0.000 0.294 395 N C -1.213 174.075 175.510 -0.370 0.000 1.033 395 N CA -0.513 52.265 53.050 -0.454 0.000 0.839 395 N CB 1.169 39.525 38.487 -0.218 0.000 1.395 395 N HN 0.610 nan 8.380 nan 0.000 0.479 396 F N 0.853 120.628 119.950 -0.292 0.000 2.643 396 F HA 0.680 5.209 4.527 0.002 0.000 0.314 396 F C -0.915 174.948 175.800 0.105 0.000 1.096 396 F CA -1.101 56.789 58.000 -0.183 0.000 0.953 396 F CB 1.011 39.830 39.000 -0.301 0.000 1.345 396 F HN 0.419 nan 8.300 nan 0.000 0.468 397 N N 1.185 120.130 118.700 0.407 0.000 2.545 397 N HA 0.405 5.147 4.740 0.002 0.000 0.289 397 N C -0.153 175.719 175.510 0.603 0.000 1.279 397 N CA -1.037 52.240 53.050 0.379 0.000 0.824 397 N CB 1.155 39.784 38.487 0.237 0.000 1.395 397 N HN 0.848 nan 8.380 nan 0.000 0.526 398 L N -0.489 121.016 121.223 0.471 0.000 2.291 398 L HA 0.026 4.367 4.340 0.002 0.000 0.214 398 L C 2.257 179.330 176.870 0.338 0.000 1.120 398 L CA 1.242 56.331 54.840 0.415 0.000 0.799 398 L CB -0.620 41.645 42.059 0.343 0.000 0.925 398 L HN 0.764 nan 8.230 nan 0.000 0.446 399 A N -0.174 122.834 122.820 0.312 0.000 1.933 399 A HA -0.267 4.055 4.320 0.002 0.000 0.218 399 A C 2.006 179.756 177.584 0.276 0.000 1.175 399 A CA 1.438 53.623 52.037 0.246 0.000 0.628 399 A CB -0.903 18.224 19.000 0.211 0.000 0.814 399 A HN 0.644 nan 8.150 nan 0.000 0.444 400 W N 0.302 121.718 121.300 0.193 0.000 2.358 400 W HA -0.153 4.509 4.660 0.002 0.000 0.303 400 W C 1.626 178.221 176.519 0.125 0.000 1.208 400 W CA 1.700 59.151 57.345 0.176 0.000 1.274 400 W CB -0.312 29.305 29.460 0.261 0.000 1.138 400 W HN 0.279 nan 8.180 nan 0.000 0.515 401 L N 1.713 123.060 121.223 0.207 0.000 2.131 401 L HA 0.125 4.467 4.340 0.002 0.000 0.210 401 L C 2.025 178.790 176.870 -0.175 0.000 1.092 401 L CA 2.376 57.141 54.840 -0.124 0.000 0.759 401 L CB -1.133 41.039 42.059 0.189 0.000 0.903 401 L HN 0.355 nan 8.230 nan 0.000 0.435 402 G N -1.314 107.467 108.800 -0.033 0.000 2.176 402 G HA2 -0.201 3.760 3.960 0.002 0.000 0.252 402 G HA3 -0.201 3.760 3.960 0.002 0.000 0.252 402 G C 0.570 175.465 174.900 -0.008 0.000 1.024 402 G CA 0.225 45.303 45.100 -0.036 0.000 0.755 402 G HN 0.877 nan 8.290 nan 0.000 0.507 403 G N -1.083 107.736 108.800 0.032 0.000 2.462 403 G HA2 0.714 4.676 3.960 0.002 0.000 0.319 403 G HA3 0.714 4.676 3.960 0.002 0.000 0.319 403 G C -0.368 174.569 174.900 0.062 0.000 1.171 403 G CA -0.512 44.616 45.100 0.047 0.000 0.920 403 G HN 0.977 nan 8.290 nan 0.000 0.499 404 I N -0.449 120.158 120.570 0.062 0.000 2.545 404 I HA 0.300 4.472 4.170 0.002 0.000 0.292 404 I C -0.364 175.795 176.117 0.070 0.000 1.040 404 I CA -0.943 60.393 61.300 0.060 0.000 1.068 404 I CB 1.797 39.821 38.000 0.041 0.000 1.251 404 I HN 0.403 nan 8.210 nan 0.000 0.424 405 c N 7.274 125.913 118.600 0.065 0.000 3.031 405 c HA 0.486 5.057 4.570 0.002 0.000 0.489 405 c C 0.817 174.939 174.090 0.055 0.000 1.020 405 c CA -0.134 56.229 56.329 0.058 0.000 1.104 405 c CB -2.189 40.351 42.510 0.050 0.000 1.470 405 c HN 0.633 nan 8.230 nan 0.000 0.583 406 A N 3.916 126.783 122.820 0.079 0.000 3.370 406 A HA 0.485 4.807 4.320 0.002 0.000 0.295 406 A C -2.521 175.176 177.584 0.187 0.000 1.030 406 A CA -0.788 51.303 52.037 0.090 0.000 0.883 406 A CB 0.290 19.321 19.000 0.051 0.000 1.191 406 A HN 0.484 nan 8.150 nan 0.000 0.507 407 P HA 0.419 nan 4.420 nan 0.000 0.269 407 P C -0.647 176.807 177.300 0.258 0.000 1.209 407 P CA 0.440 63.638 63.100 0.163 0.000 0.776 407 P CB 0.286 32.015 31.700 0.049 0.000 0.876 408 F N -1.281 118.673 119.950 0.006 0.000 2.645 408 F HA 0.736 5.264 4.527 0.002 0.000 0.310 408 F C -0.970 174.830 175.800 -0.000 0.000 1.102 408 F CA -0.971 57.028 58.000 -0.002 0.000 0.952 408 F CB 1.590 40.587 39.000 -0.005 0.000 1.326 408 F HN 0.349 nan 8.300 nan 0.000 0.456 409 T N 0.479 115.069 114.554 0.061 0.000 2.893 409 T HA 0.831 5.182 4.350 0.002 0.000 0.291 409 T C -1.025 173.666 174.700 -0.014 0.000 1.028 409 T CA -0.670 61.402 62.100 -0.046 0.000 0.995 409 T CB 1.893 70.749 68.868 -0.020 0.000 1.051 409 T HN 0.774 nan 8.240 nan 0.000 0.470 410 I N 3.068 123.580 120.570 -0.097 0.000 2.569 410 I HA 0.416 4.587 4.170 0.002 0.000 0.290 410 I C -2.375 173.640 176.117 -0.170 0.000 1.088 410 I CA -2.553 58.611 61.300 -0.227 0.000 1.047 410 I CB 2.904 40.581 38.000 -0.537 0.000 1.237 410 I HN 0.516 nan 8.210 nan 0.000 0.421 411 P HA 0.182 nan 4.420 nan 0.000 0.274 411 P C -1.060 176.287 177.300 0.078 0.000 1.231 411 P CA -0.339 62.750 63.100 -0.018 0.000 0.790 411 P CB 0.867 32.556 31.700 -0.018 0.000 0.951 412 D N -0.107 120.379 120.400 0.143 0.000 2.382 412 D HA 0.266 4.907 4.640 0.002 0.000 0.240 412 D C -0.142 176.256 176.300 0.163 0.000 1.146 412 D CA 0.241 54.368 54.000 0.212 0.000 0.897 412 D CB 0.798 41.680 40.800 0.136 0.000 1.197 412 D HN 0.038 nan 8.370 nan 0.000 0.432 413 V N -0.283 119.747 119.914 0.193 0.000 3.147 413 V HA 0.733 4.855 4.120 0.002 0.000 0.306 413 V C -1.690 174.469 176.094 0.109 0.000 1.209 413 V CA -0.608 61.769 62.300 0.129 0.000 1.023 413 V CB 2.127 34.028 31.823 0.130 0.000 1.059 413 V HN 0.667 nan 8.190 nan 0.000 0.435 414 A N 4.998 127.857 122.820 0.065 0.000 2.371 414 A HA 0.966 5.287 4.320 0.002 0.000 0.311 414 A C -1.353 176.241 177.584 0.016 0.000 1.068 414 A CA -0.454 51.611 52.037 0.046 0.000 0.744 414 A CB 1.443 20.465 19.000 0.037 0.000 1.239 414 A HN 1.624 nan 8.150 nan 0.000 0.435 415 L N -0.980 120.238 121.223 -0.008 0.000 2.510 415 L HA 0.839 5.180 4.340 0.002 0.000 0.252 415 L C -0.563 176.278 176.870 -0.048 0.000 1.091 415 L CA -1.096 53.721 54.840 -0.039 0.000 0.888 415 L CB 0.310 42.324 42.059 -0.074 0.000 1.507 415 L HN 0.480 nan 8.230 nan 0.000 0.407 416 E N 0.174 120.340 120.200 -0.057 0.000 2.248 416 E HA 0.533 4.884 4.350 0.002 0.000 0.272 416 E C -2.505 174.036 176.600 -0.099 0.000 1.008 416 E CA -2.152 54.214 56.400 -0.056 0.000 0.856 416 E CB 0.581 30.260 29.700 -0.035 0.000 1.120 416 E HN 0.467 nan 8.360 nan 0.000 0.397 417 P HA 0.076 nan 4.420 nan 0.000 0.266 417 P C 0.741 177.975 177.300 -0.109 0.000 1.195 417 P CA 0.847 63.872 63.100 -0.126 0.000 0.768 417 P CB 0.433 32.089 31.700 -0.074 0.000 0.838 418 G N 0.732 109.451 108.800 -0.135 0.000 2.217 418 G HA2 -0.223 3.738 3.960 0.002 0.000 0.246 418 G HA3 -0.223 3.738 3.960 0.002 0.000 0.246 418 G C 0.107 174.945 174.900 -0.103 0.000 0.990 418 G CA -0.227 44.812 45.100 -0.102 0.000 0.627 418 G HN 0.575 nan 8.290 nan 0.000 0.522 419 Q N -0.259 119.465 119.800 -0.127 0.000 2.204 419 Q HA 0.669 5.010 4.340 0.002 0.000 0.254 419 Q C -0.160 175.764 176.000 -0.126 0.000 0.981 419 Q CA -0.551 55.189 55.803 -0.105 0.000 0.897 419 Q CB 1.447 30.132 28.738 -0.088 0.000 1.273 419 Q HN 0.385 nan 8.270 nan 0.000 0.464 420 Q N 0.796 120.544 119.800 -0.087 0.000 2.365 420 Q HA 0.688 5.030 4.340 0.002 0.000 0.269 420 Q C -1.942 174.027 176.000 -0.051 0.000 1.061 420 Q CA -0.591 55.168 55.803 -0.074 0.000 0.816 420 Q CB 2.333 31.041 28.738 -0.050 0.000 1.325 420 Q HN 0.461 nan 8.270 nan 0.000 0.446 421 V N 1.877 121.769 119.914 -0.036 0.000 3.087 421 V HA 0.626 4.747 4.120 0.002 0.000 0.306 421 V C -1.493 174.602 176.094 0.003 0.000 1.187 421 V CA -0.219 62.072 62.300 -0.014 0.000 0.999 421 V CB 2.873 34.692 31.823 -0.008 0.000 1.049 421 V HN 0.903 nan 8.190 nan 0.000 0.431 422 T N 4.418 118.972 114.554 0.001 0.000 2.824 422 T HA 0.678 5.029 4.350 0.002 0.000 0.282 422 T C -0.747 173.947 174.700 -0.009 0.000 0.993 422 T CA -0.314 61.786 62.100 -0.000 0.000 0.967 422 T CB 1.365 70.230 68.868 -0.005 0.000 0.960 422 T HN 1.053 nan 8.240 nan 0.000 0.441 423 V N 1.975 121.874 119.914 -0.026 0.000 2.769 423 V HA 0.843 4.964 4.120 0.002 0.000 0.312 423 V C -2.746 173.306 176.094 -0.071 0.000 1.061 423 V CA -2.998 59.269 62.300 -0.055 0.000 0.931 423 V CB 1.711 33.472 31.823 -0.102 0.000 1.010 423 V HN 0.585 nan 8.190 nan 0.000 0.433 424 P HA 0.430 nan 4.420 nan 0.000 0.277 424 P C -0.886 176.378 177.300 -0.060 0.000 1.240 424 P CA -0.272 62.799 63.100 -0.049 0.000 0.798 424 P CB 1.783 33.464 31.700 -0.032 0.000 0.979 425 V N 1.386 121.280 119.914 -0.033 0.000 2.604 425 V HA 0.677 4.799 4.120 0.002 0.000 0.305 425 V C 0.035 176.143 176.094 0.023 0.000 1.043 425 V CA -0.769 61.534 62.300 0.005 0.000 0.888 425 V CB 1.667 33.494 31.823 0.007 0.000 0.995 425 V HN 0.770 nan 8.190 nan 0.000 0.429 426 A N 4.223 127.082 122.820 0.066 0.000 2.375 426 A HA 0.794 5.116 4.320 0.002 0.000 0.291 426 A C -0.946 176.700 177.584 0.103 0.000 1.160 426 A CA -0.459 51.610 52.037 0.054 0.000 0.747 426 A CB 1.286 20.308 19.000 0.035 0.000 1.170 426 A HN 0.642 nan 8.150 nan 0.000 0.458 427 V N 2.251 122.204 119.914 0.064 0.000 2.427 427 V HA 0.448 4.570 4.120 0.002 0.000 0.286 427 V C 0.318 176.444 176.094 0.054 0.000 1.034 427 V CA -0.239 62.108 62.300 0.078 0.000 0.893 427 V CB 1.605 33.417 31.823 -0.018 0.000 0.982 427 V HN 0.826 nan 8.190 nan 0.000 0.452 428 T N 4.217 118.813 114.554 0.070 0.000 2.832 428 T HA 0.196 4.547 4.350 0.002 0.000 0.313 428 T C 0.154 174.875 174.700 0.034 0.000 1.035 428 T CA -0.257 61.867 62.100 0.039 0.000 0.950 428 T CB -0.025 68.862 68.868 0.033 0.000 0.984 428 T HN 0.609 nan 8.240 nan 0.000 0.486 429 N N 2.952 121.664 118.700 0.019 0.000 2.399 429 N HA 0.080 4.821 4.740 0.002 0.000 0.259 429 N C 0.751 176.269 175.510 0.013 0.000 1.160 429 N CA 0.012 53.071 53.050 0.015 0.000 0.946 429 N CB 0.731 39.221 38.487 0.004 0.000 1.156 429 N HN 0.543 nan 8.380 nan 0.000 0.489 430 Q N 0.916 120.726 119.800 0.018 0.000 2.282 430 Q HA 0.066 4.408 4.340 0.002 0.000 0.206 430 Q C 1.115 177.126 176.000 0.018 0.000 0.878 430 Q CA -0.028 55.783 55.803 0.013 0.000 0.944 430 Q CB 0.386 29.130 28.738 0.009 0.000 1.100 430 Q HN 0.742 nan 8.270 nan 0.000 0.509 431 S N -1.069 114.643 115.700 0.021 0.000 2.496 431 S HA 0.097 4.569 4.470 0.002 0.000 0.224 431 S C 1.677 176.288 174.600 0.017 0.000 0.996 431 S CA 0.535 58.750 58.200 0.026 0.000 0.927 431 S CB 0.101 63.317 63.200 0.027 0.000 0.774 431 S HN 0.470 nan 8.310 nan 0.000 0.524 432 G N 1.484 110.290 108.800 0.010 0.000 2.184 432 G HA2 -0.275 3.687 3.960 0.002 0.000 0.264 432 G HA3 -0.275 3.687 3.960 0.002 0.000 0.264 432 G C 0.048 174.950 174.900 0.004 0.000 0.975 432 G CA 0.592 45.694 45.100 0.004 0.000 0.642 432 G HN 1.116 nan 8.290 nan 0.000 0.536 433 I N -2.681 117.893 120.570 0.006 0.000 2.957 433 I HA 0.929 5.100 4.170 0.002 0.000 0.310 433 I C 0.213 176.331 176.117 0.001 0.000 1.063 433 I CA -1.178 60.125 61.300 0.005 0.000 1.033 433 I CB 2.107 40.112 38.000 0.009 0.000 1.230 433 I HN 0.442 nan 8.210 nan 0.000 0.447 434 A N 3.419 126.239 122.820 -0.000 0.000 2.327 434 A HA 0.721 5.043 4.320 0.002 0.000 0.283 434 A C -0.477 177.104 177.584 -0.005 0.000 1.127 434 A CA -0.500 51.535 52.037 -0.004 0.000 0.810 434 A CB 0.930 19.928 19.000 -0.004 0.000 1.066 434 A HN 0.618 nan 8.150 nan 0.000 0.492 435 V N 4.809 124.717 119.914 -0.010 0.000 2.357 435 V HA 0.276 4.397 4.120 0.002 0.000 0.281 435 V C -1.792 174.292 176.094 -0.016 0.000 1.015 435 V CA -0.830 61.462 62.300 -0.013 0.000 0.827 435 V CB 1.540 33.351 31.823 -0.019 0.000 1.018 435 V HN 0.853 nan 8.190 nan 0.000 0.432 436 P HA -0.014 nan 4.420 nan 0.000 0.221 436 P C 0.423 177.713 177.300 -0.017 0.000 1.150 436 P CA 0.933 64.025 63.100 -0.013 0.000 0.800 436 P CB 0.423 32.118 31.700 -0.009 0.000 0.787 437 K N 0.150 120.539 120.400 -0.018 0.000 3.084 437 K HA 0.270 4.591 4.320 0.002 0.000 0.172 437 K C -2.449 174.134 176.600 -0.028 0.000 1.078 437 K CA -1.353 54.922 56.287 -0.020 0.000 0.875 437 K CB 1.003 33.495 32.500 -0.014 0.000 1.064 437 K HN 0.166 nan 8.250 nan 0.000 0.597 438 P HA 0.073 nan 4.420 nan 0.000 0.274 438 P C -0.367 176.898 177.300 -0.059 0.000 1.231 438 P CA -0.085 62.981 63.100 -0.056 0.000 0.790 438 P CB 1.427 33.081 31.700 -0.077 0.000 0.951 439 S N 1.387 117.048 115.700 -0.065 0.000 2.667 439 S HA 0.706 5.178 4.470 0.002 0.000 0.292 439 S C -1.169 173.385 174.600 -0.078 0.000 1.126 439 S CA -0.811 57.355 58.200 -0.058 0.000 0.881 439 S CB 1.501 64.682 63.200 -0.033 0.000 1.132 439 S HN 0.357 nan 8.310 nan 0.000 0.492 440 L N 1.393 122.582 121.223 -0.057 0.000 2.404 440 L HA 0.561 4.902 4.340 0.002 0.000 0.272 440 L C -0.753 176.121 176.870 0.007 0.000 0.980 440 L CA -0.150 54.658 54.840 -0.053 0.000 0.836 440 L CB 1.727 43.740 42.059 -0.075 0.000 1.238 440 L HN 0.961 nan 8.230 nan 0.000 0.408 441 Q N 4.355 124.174 119.800 0.031 0.000 2.316 441 Q HA 0.683 5.025 4.340 0.002 0.000 0.264 441 Q C -1.762 174.290 176.000 0.087 0.000 0.987 441 Q CA -0.695 55.137 55.803 0.048 0.000 0.852 441 Q CB 1.543 30.301 28.738 0.033 0.000 1.287 441 Q HN 0.743 nan 8.270 nan 0.000 0.448 442 L N 2.616 123.894 121.223 0.091 0.000 2.334 442 L HA 0.459 4.800 4.340 0.002 0.000 0.273 442 L C -0.690 176.217 176.870 0.063 0.000 1.013 442 L CA -0.707 54.205 54.840 0.119 0.000 0.816 442 L CB 1.816 43.979 42.059 0.173 0.000 1.278 442 L HN 0.586 nan 8.230 nan 0.000 0.431 443 D N 1.955 122.376 120.400 0.036 0.000 2.446 443 D HA 0.693 5.334 4.640 0.002 0.000 0.251 443 D C -0.969 175.277 176.300 -0.091 0.000 1.137 443 D CA -0.068 53.918 54.000 -0.024 0.000 0.890 443 D CB 1.268 42.054 40.800 -0.024 0.000 1.071 443 D HN 0.648 nan 8.370 nan 0.000 0.528 444 A N 1.941 124.684 122.820 -0.129 0.000 2.524 444 A HA 0.718 5.039 4.320 0.002 0.000 0.286 444 A C -0.187 177.171 177.584 -0.377 0.000 1.203 444 A CA -0.759 51.107 52.037 -0.286 0.000 0.736 444 A CB 0.999 19.882 19.000 -0.195 0.000 1.322 444 A HN 0.342 nan 8.150 nan 0.000 0.424 445 S N 1.773 117.028 115.700 -0.742 0.000 2.642 445 S HA 0.100 4.572 4.470 0.002 0.000 0.308 445 S C -1.672 172.728 174.600 -0.333 0.000 1.255 445 S CA 0.095 57.895 58.200 -0.667 0.000 1.057 445 S CB 0.151 62.594 63.200 -1.262 0.000 0.785 445 S HN 0.492 nan 8.310 nan 0.000 0.500 446 P HA -0.099 nan 4.420 nan 0.000 0.219 446 P C 0.554 177.862 177.300 0.014 0.000 1.146 446 P CA 0.964 64.031 63.100 -0.054 0.000 0.808 446 P CB 0.100 31.776 31.700 -0.041 0.000 0.779 447 D N -2.704 117.722 120.400 0.044 0.000 2.355 447 D HA -0.035 4.606 4.640 0.002 0.000 0.218 447 D C 0.451 176.923 176.300 0.286 0.000 1.004 447 D CA 0.498 54.584 54.000 0.143 0.000 0.880 447 D CB -0.154 40.739 40.800 0.154 0.000 0.911 447 D HN 0.185 nan 8.370 nan 0.000 0.528 448 W N 1.296 122.565 121.300 -0.052 0.000 2.253 448 W HA 0.403 5.065 4.660 0.002 0.000 0.348 448 W C 0.333 176.834 176.519 -0.030 0.000 1.229 448 W CA -0.805 56.506 57.345 -0.057 0.000 1.335 448 W CB 0.118 29.527 29.460 -0.084 0.000 1.165 448 W HN -0.278 nan 8.180 nan 0.000 0.631 449 Q N 0.887 120.803 119.800 0.193 0.000 2.372 449 Q HA 0.528 4.870 4.340 0.002 0.000 0.259 449 Q C -0.925 175.155 176.000 0.135 0.000 0.993 449 Q CA -0.369 55.506 55.803 0.120 0.000 0.854 449 Q CB 1.570 30.344 28.738 0.060 0.000 1.231 449 Q HN 0.136 nan 8.270 nan 0.000 0.462 450 V N 3.415 123.415 119.914 0.144 0.000 2.588 450 V HA 0.637 4.758 4.120 0.002 0.000 0.304 450 V C -0.551 175.607 176.094 0.107 0.000 1.042 450 V CA -0.770 61.621 62.300 0.152 0.000 0.877 450 V CB 1.719 33.669 31.823 0.211 0.000 0.996 450 V HN 0.788 nan 8.190 nan 0.000 0.425 451 Q N 2.882 122.739 119.800 0.094 0.000 2.435 451 Q HA 0.844 5.185 4.340 0.002 0.000 0.282 451 Q C -0.737 175.298 176.000 0.060 0.000 1.020 451 Q CA -0.885 54.959 55.803 0.067 0.000 0.820 451 Q CB 2.785 31.551 28.738 0.046 0.000 1.436 451 Q HN 0.846 nan 8.270 nan 0.000 0.395 452 G N 0.300 109.126 108.800 0.044 0.000 2.694 452 G HA2 0.728 4.689 3.960 0.002 0.000 0.290 452 G HA3 0.728 4.689 3.960 0.002 0.000 0.290 452 G C -1.262 173.639 174.900 0.001 0.000 1.386 452 G CA -0.299 44.817 45.100 0.026 0.000 0.872 452 G HN 0.997 nan 8.290 nan 0.000 0.475 453 S N -2.026 113.664 115.700 -0.016 0.000 2.607 453 S HA 0.812 5.283 4.470 0.002 0.000 0.273 453 S C -1.626 172.944 174.600 -0.049 0.000 1.148 453 S CA -0.764 57.418 58.200 -0.030 0.000 0.833 453 S CB 1.895 65.084 63.200 -0.020 0.000 1.130 453 S HN 1.850 nan 8.310 nan 0.000 0.470 454 V N 0.836 120.714 119.914 -0.060 0.000 2.932 454 V HA 0.534 4.655 4.120 0.002 0.000 0.307 454 V C -0.855 175.205 176.094 -0.057 0.000 1.147 454 V CA -0.580 61.675 62.300 -0.074 0.000 0.951 454 V CB 1.889 33.636 31.823 -0.127 0.000 1.031 454 V HN 1.089 nan 8.190 nan 0.000 0.426 455 E N 5.414 125.585 120.200 -0.047 0.000 2.392 455 E HA 0.311 4.662 4.350 0.002 0.000 0.256 455 E C -2.429 174.148 176.600 -0.038 0.000 1.145 455 E CA -1.494 54.885 56.400 -0.036 0.000 0.929 455 E CB 0.502 30.185 29.700 -0.028 0.000 0.998 455 E HN 0.550 nan 8.360 nan 0.000 0.442 456 P HA -0.024 nan 4.420 nan 0.000 0.267 456 P C -0.763 176.520 177.300 -0.028 0.000 1.200 456 P CA 0.405 63.488 63.100 -0.028 0.000 0.772 456 P CB 0.391 32.079 31.700 -0.020 0.000 0.855 457 L N 3.184 124.390 121.223 -0.028 0.000 2.326 457 L HA 0.436 4.777 4.340 0.002 0.000 0.278 457 L C 0.432 177.293 176.870 -0.015 0.000 1.092 457 L CA -0.230 54.596 54.840 -0.024 0.000 0.810 457 L CB 0.234 42.278 42.059 -0.026 0.000 1.153 457 L HN 0.289 nan 8.230 nan 0.000 0.439 458 M N 3.346 122.939 119.600 -0.012 0.000 2.535 458 M HA 0.478 4.959 4.480 0.002 0.000 0.314 458 M C -2.522 173.775 176.300 -0.005 0.000 1.153 458 M CA -2.051 53.244 55.300 -0.008 0.000 0.924 458 M CB 1.703 34.298 32.600 -0.008 0.000 1.710 458 M HN 0.207 nan 8.290 nan 0.000 0.451 459 P HA 0.079 nan 4.420 nan 0.000 0.262 459 P C 0.816 178.114 177.300 -0.003 0.000 1.182 459 P CA 1.015 64.114 63.100 -0.002 0.000 0.761 459 P CB 0.326 32.024 31.700 -0.003 0.000 0.795 460 G N 1.965 110.764 108.800 -0.002 0.000 2.168 460 G HA2 -0.242 3.719 3.960 0.002 0.000 0.257 460 G HA3 -0.242 3.719 3.960 0.002 0.000 0.257 460 G C 0.141 175.039 174.900 -0.002 0.000 0.997 460 G CA -0.223 44.876 45.100 -0.002 0.000 0.708 460 G HN 0.544 nan 8.290 nan 0.000 0.520 461 R N -0.493 120.005 120.500 -0.002 0.000 2.854 461 R HA 0.489 4.831 4.340 0.002 0.000 0.271 461 R C 0.062 176.362 176.300 -0.001 0.000 0.994 461 R CA -0.772 55.326 56.100 -0.003 0.000 0.945 461 R CB 0.982 31.279 30.300 -0.005 0.000 1.194 461 R HN 0.398 nan 8.270 nan 0.000 0.476 462 Q N 0.354 120.154 119.800 -0.000 0.000 2.259 462 Q HA 0.570 4.911 4.340 0.002 0.000 0.246 462 Q C -0.694 175.303 176.000 -0.004 0.000 0.920 462 Q CA -0.386 55.418 55.803 0.002 0.000 0.895 462 Q CB 1.867 30.608 28.738 0.004 0.000 1.220 462 Q HN 0.609 nan 8.270 nan 0.000 0.439 463 A N 2.386 125.202 122.820 -0.007 0.000 2.365 463 A HA 0.537 4.859 4.320 0.002 0.000 0.318 463 A C -0.953 176.621 177.584 -0.017 0.000 1.091 463 A CA -0.746 51.280 52.037 -0.017 0.000 0.763 463 A CB 1.167 20.149 19.000 -0.030 0.000 1.248 463 A HN 0.629 nan 8.150 nan 0.000 0.442 464 K N 0.412 120.801 120.400 -0.020 0.000 2.098 464 K HA 0.661 4.982 4.320 0.002 0.000 0.258 464 K C 0.308 176.890 176.600 -0.031 0.000 0.973 464 K CA 0.017 56.292 56.287 -0.020 0.000 0.898 464 K CB 1.915 34.405 32.500 -0.016 0.000 1.057 464 K HN 0.909 nan 8.250 nan 0.000 0.447 465 G N 0.383 109.165 108.800 -0.030 0.000 2.782 465 G HA2 0.475 4.437 3.960 0.002 0.000 0.304 465 G HA3 0.475 4.437 3.960 0.002 0.000 0.304 465 G C -1.896 172.985 174.900 -0.031 0.000 1.315 465 G CA -0.638 44.439 45.100 -0.037 0.000 0.791 465 G HN 0.579 nan 8.290 nan 0.000 0.519 466 Q N -1.685 118.096 119.800 -0.031 0.000 2.472 466 Q HA 0.675 5.017 4.340 0.002 0.000 0.281 466 Q C -2.039 173.948 176.000 -0.022 0.000 0.997 466 Q CA -0.975 54.811 55.803 -0.030 0.000 0.828 466 Q CB 2.342 31.068 28.738 -0.021 0.000 1.443 466 Q HN 0.526 nan 8.270 nan 0.000 0.390 467 V N 1.146 121.044 119.914 -0.026 0.000 2.656 467 V HA 0.612 4.733 4.120 0.002 0.000 0.307 467 V C -0.672 175.438 176.094 0.027 0.000 1.051 467 V CA -0.461 61.845 62.300 0.010 0.000 0.893 467 V CB 2.131 33.956 31.823 0.003 0.000 0.999 467 V HN 0.924 nan 8.190 nan 0.000 0.426 468 T N 5.769 120.352 114.554 0.048 0.000 2.797 468 T HA 0.737 5.089 4.350 0.002 0.000 0.279 468 T C -0.511 174.234 174.700 0.075 0.000 0.991 468 T CA -0.137 61.989 62.100 0.044 0.000 0.979 468 T CB 1.010 69.894 68.868 0.025 0.000 0.943 468 T HN 0.401 nan 8.240 nan 0.000 0.444 469 I N 2.597 123.205 120.570 0.063 0.000 2.466 469 I HA 0.383 4.554 4.170 0.002 0.000 0.289 469 I C -0.128 175.965 176.117 -0.041 0.000 1.026 469 I CA -0.609 60.730 61.300 0.065 0.000 1.078 469 I CB 2.237 40.304 38.000 0.112 0.000 1.249 469 I HN 0.503 nan 8.210 nan 0.000 0.429 470 T N 5.339 119.853 114.554 -0.066 0.000 2.792 470 T HA 0.513 4.864 4.350 0.002 0.000 0.280 470 T C -0.377 174.130 174.700 -0.322 0.000 0.990 470 T CA -0.531 61.478 62.100 -0.152 0.000 0.960 470 T CB 1.787 70.609 68.868 -0.077 0.000 0.939 470 T HN 0.145 nan 8.240 nan 0.000 0.439 471 V N 6.384 126.003 119.914 -0.491 0.000 2.398 471 V HA 0.408 4.529 4.120 0.002 0.000 0.286 471 V C -2.121 173.721 176.094 -0.420 0.000 1.026 471 V CA -2.255 59.555 62.300 -0.817 0.000 0.868 471 V CB 1.424 32.636 31.823 -1.020 0.000 0.982 471 V HN 0.687 nan 8.190 nan 0.000 0.443 472 P HA 0.210 nan 4.420 nan 0.000 0.271 472 P C -0.205 177.029 177.300 -0.110 0.000 1.218 472 P CA -0.127 62.895 63.100 -0.131 0.000 0.780 472 P CB 0.606 32.282 31.700 -0.040 0.000 0.901 473 A N 2.054 124.832 122.820 -0.070 0.000 2.561 473 A HA 0.360 4.681 4.320 0.002 0.000 0.234 473 A C 1.564 179.135 177.584 -0.023 0.000 1.055 473 A CA 0.945 52.954 52.037 -0.047 0.000 0.756 473 A CB -1.533 17.449 19.000 -0.030 0.000 0.986 473 A HN 0.930 nan 8.150 nan 0.000 0.505 474 G N 1.345 110.137 108.800 -0.013 0.000 2.179 474 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 474 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 474 G C 0.502 175.423 174.900 0.036 0.000 0.977 474 G CA 0.580 45.687 45.100 0.011 0.000 0.641 474 G HN 1.296 nan 8.290 nan 0.000 0.533 475 T N 2.588 117.159 114.554 0.028 0.000 2.908 475 T HA 0.400 4.752 4.350 0.002 0.000 0.301 475 T C 0.984 175.757 174.700 0.123 0.000 1.019 475 T CA 0.982 63.134 62.100 0.086 0.000 1.152 475 T CB 0.682 69.561 68.868 0.018 0.000 0.966 475 T HN 0.343 nan 8.240 nan 0.000 0.540 476 T N 7.118 121.785 114.554 0.189 0.000 2.908 476 T HA 0.152 4.503 4.350 0.002 0.000 0.301 476 T C -2.060 172.788 174.700 0.247 0.000 1.019 476 T CA -0.881 61.329 62.100 0.183 0.000 1.152 476 T CB 0.181 69.157 68.868 0.180 0.000 0.966 476 T HN 0.353 nan 8.240 nan 0.000 0.540 477 P HA 0.442 nan 4.420 nan 0.000 0.268 477 P C 0.227 177.612 177.300 0.142 0.000 1.205 477 P CA 0.194 63.385 63.100 0.152 0.000 0.771 477 P CB 0.592 32.330 31.700 0.063 0.000 0.858 478 G N 1.264 110.160 108.800 0.160 0.000 2.325 478 G HA2 0.264 4.225 3.960 0.002 0.000 0.297 478 G HA3 0.264 4.225 3.960 0.002 0.000 0.297 478 G C -1.688 173.207 174.900 -0.009 0.000 1.448 478 G CA -0.938 44.135 45.100 -0.046 0.000 0.838 478 G HN 0.357 nan 8.290 nan 0.000 0.579 479 R N 0.061 120.474 120.500 -0.144 0.000 2.229 479 R HA 0.453 4.794 4.340 0.002 0.000 0.328 479 R C -1.309 174.880 176.300 -0.186 0.000 1.009 479 R CA -0.395 55.679 56.100 -0.043 0.000 0.864 479 R CB 1.195 31.472 30.300 -0.038 0.000 1.085 479 R HN 0.494 nan 8.270 nan 0.000 0.453 480 Y N 1.793 122.110 120.300 0.028 0.000 2.328 480 Y HA 0.289 4.840 4.550 0.002 0.000 0.337 480 Y C 0.563 176.388 175.900 -0.124 0.000 0.966 480 Y CA -0.744 57.327 58.100 -0.048 0.000 1.136 480 Y CB 1.387 39.844 38.460 -0.005 0.000 1.170 480 Y HN 0.308 nan 8.280 nan 0.000 0.470 481 R N 2.850 123.317 120.500 -0.056 0.000 2.298 481 R HA 0.547 4.888 4.340 0.002 0.000 0.310 481 R C -1.508 174.668 176.300 -0.207 0.000 1.068 481 R CA -0.300 55.724 56.100 -0.128 0.000 0.957 481 R CB 0.529 30.771 30.300 -0.097 0.000 1.003 481 R HN 0.528 nan 8.270 nan 0.000 0.454 482 V N 4.094 123.780 119.914 -0.381 0.000 2.448 482 V HA 0.415 4.536 4.120 0.002 0.000 0.295 482 V C 0.654 176.604 176.094 -0.239 0.000 1.025 482 V CA -0.777 61.273 62.300 -0.415 0.000 0.859 482 V CB 1.645 33.017 31.823 -0.753 0.000 0.988 482 V HN 0.964 nan 8.190 nan 0.000 0.431 483 G N 3.097 111.848 108.800 -0.081 0.000 2.420 483 G HA2 0.658 4.619 3.960 0.002 0.000 0.284 483 G HA3 0.658 4.619 3.960 0.002 0.000 0.284 483 G C -0.392 174.591 174.900 0.138 0.000 1.177 483 G CA 0.021 45.137 45.100 0.027 0.000 0.841 483 G HN 1.158 nan 8.290 nan 0.000 0.527 484 A N 1.171 124.115 122.820 0.207 0.000 2.422 484 A HA 0.808 5.129 4.320 0.002 0.000 0.302 484 A C -0.287 177.509 177.584 0.353 0.000 1.041 484 A CA -0.575 51.652 52.037 0.316 0.000 0.708 484 A CB 1.877 21.159 19.000 0.469 0.000 1.257 484 A HN 0.661 nan 8.150 nan 0.000 0.414 485 T N 2.539 117.255 114.554 0.271 0.000 2.840 485 T HA 0.428 4.779 4.350 0.002 0.000 0.287 485 T C -0.715 174.036 174.700 0.084 0.000 0.991 485 T CA -0.242 61.990 62.100 0.220 0.000 0.964 485 T CB 0.923 69.856 68.868 0.107 0.000 0.954 485 T HN 0.662 nan 8.240 nan 0.000 0.438 486 L N 5.172 126.386 121.223 -0.016 0.000 2.315 486 L HA 0.445 4.787 4.340 0.002 0.000 0.283 486 L C -0.000 176.820 176.870 -0.083 0.000 1.089 486 L CA 0.173 54.867 54.840 -0.243 0.000 0.833 486 L CB -0.065 41.670 42.059 -0.540 0.000 1.170 486 L HN 0.489 nan 8.230 nan 0.000 0.442 487 R N 3.610 124.067 120.500 -0.071 0.000 2.393 487 R HA 0.689 5.030 4.340 0.002 0.000 0.310 487 R C -0.439 175.837 176.300 -0.040 0.000 0.968 487 R CA -0.420 55.659 56.100 -0.036 0.000 0.867 487 R CB 1.611 31.897 30.300 -0.023 0.000 1.124 487 R HN 0.778 nan 8.270 nan 0.000 0.450 488 T N -2.372 112.167 114.554 -0.025 0.000 2.843 488 T HA 0.124 4.476 4.350 0.002 0.000 0.302 488 T C 0.927 175.623 174.700 -0.006 0.000 1.232 488 T CA -0.723 61.365 62.100 -0.019 0.000 1.009 488 T CB 1.645 70.500 68.868 -0.021 0.000 1.254 488 T HN 0.463 nan 8.240 nan 0.000 0.504 489 S N 0.243 115.942 115.700 -0.002 0.000 2.547 489 S HA 0.150 4.621 4.470 0.002 0.000 0.235 489 S C 1.704 176.312 174.600 0.014 0.000 0.980 489 S CA 0.372 58.575 58.200 0.006 0.000 0.941 489 S CB -0.566 62.638 63.200 0.007 0.000 0.763 489 S HN 1.182 nan 8.310 nan 0.000 0.532 490 A N 0.549 123.378 122.820 0.014 0.000 2.387 490 A HA 0.689 5.010 4.320 0.002 0.000 0.234 490 A C 1.030 178.633 177.584 0.031 0.000 1.253 490 A CA 0.078 52.130 52.037 0.025 0.000 0.894 490 A CB -0.424 18.590 19.000 0.023 0.000 0.963 490 A HN 1.360 nan 8.150 nan 0.000 0.508 491 G N -0.489 108.324 108.800 0.022 0.000 2.381 491 G HA2 0.131 4.092 3.960 0.002 0.000 0.672 491 G HA3 0.131 4.092 3.960 0.002 0.000 0.672 491 G C -1.712 173.197 174.900 0.015 0.000 1.324 491 G CA -0.805 44.308 45.100 0.021 0.000 0.975 491 G HN 0.283 nan 8.290 nan 0.000 0.593 492 N N -0.345 118.366 118.700 0.017 0.000 2.292 492 N HA 0.887 5.629 4.740 0.002 0.000 0.303 492 N C 0.006 175.556 175.510 0.067 0.000 1.140 492 N CA 0.308 53.374 53.050 0.027 0.000 0.788 492 N CB 2.012 40.508 38.487 0.015 0.000 1.361 492 N HN 1.405 nan 8.380 nan 0.000 0.489 493 A N -0.092 122.801 122.820 0.123 0.000 2.469 493 A HA 0.841 5.162 4.320 0.002 0.000 0.299 493 A C -0.659 177.152 177.584 0.378 0.000 1.098 493 A CA -0.539 51.636 52.037 0.230 0.000 0.737 493 A CB 1.054 20.229 19.000 0.291 0.000 1.312 493 A HN 0.698 nan 8.150 nan 0.000 0.414 494 S N -0.354 115.517 115.700 0.285 0.000 2.595 494 S HA 0.910 5.381 4.470 0.002 0.000 0.281 494 S C -0.478 174.030 174.600 -0.153 0.000 1.117 494 S CA -0.100 58.215 58.200 0.191 0.000 0.873 494 S CB 1.862 65.128 63.200 0.110 0.000 1.108 494 S HN 1.568 nan 8.310 nan 0.000 0.477 495 T N 0.319 114.714 114.554 -0.265 0.000 2.731 495 T HA 0.826 5.177 4.350 0.002 0.000 0.300 495 T C -1.344 173.318 174.700 -0.064 0.000 1.283 495 T CA 0.009 61.926 62.100 -0.305 0.000 1.005 495 T CB 1.394 69.837 68.868 -0.708 0.000 1.420 495 T HN 1.409 nan 8.240 nan 0.000 0.503 496 T N 0.234 114.787 114.554 -0.002 0.000 2.901 496 T HA 0.865 5.216 4.350 0.002 0.000 0.293 496 T C -1.054 173.774 174.700 0.214 0.000 1.084 496 T CA -0.827 61.326 62.100 0.087 0.000 1.008 496 T CB 1.498 70.371 68.868 0.008 0.000 1.170 496 T HN 0.809 nan 8.240 nan 0.000 0.509 497 F N -1.678 118.274 119.950 0.004 0.000 2.662 497 F HA 0.799 5.328 4.527 0.002 0.000 0.312 497 F C -1.070 174.763 175.800 0.055 0.000 1.113 497 F CA -1.133 56.881 58.000 0.022 0.000 0.951 497 F CB 1.406 40.425 39.000 0.032 0.000 1.344 497 F HN 0.592 nan 8.300 nan 0.000 0.462 498 T N 1.976 116.565 114.554 0.059 0.000 2.797 498 T HA 0.569 4.920 4.350 0.002 0.000 0.279 498 T C -0.918 173.842 174.700 0.101 0.000 0.991 498 T CA -0.606 61.493 62.100 -0.002 0.000 0.979 498 T CB 1.664 70.559 68.868 0.046 0.000 0.943 498 T HN 0.551 nan 8.240 nan 0.000 0.444 499 V N 4.141 124.115 119.914 0.102 0.000 2.333 499 V HA 0.328 4.449 4.120 0.002 0.000 0.274 499 V C 0.476 176.732 176.094 0.270 0.000 1.028 499 V CA -0.623 61.808 62.300 0.218 0.000 0.851 499 V CB 1.194 33.196 31.823 0.299 0.000 1.000 499 V HN 0.944 nan 8.190 nan 0.000 0.456 500 T N 5.162 119.826 114.554 0.185 0.000 2.743 500 T HA 0.473 4.824 4.350 0.002 0.000 0.293 500 T C -0.148 174.638 174.700 0.143 0.000 0.945 500 T CA -0.177 62.025 62.100 0.171 0.000 1.030 500 T CB 1.236 70.164 68.868 0.099 0.000 0.912 500 T HN 0.344 nan 8.240 nan 0.000 0.483 501 V N 3.159 123.194 119.914 0.203 0.000 2.384 501 V HA 0.593 4.714 4.120 0.002 0.000 0.287 501 V C 1.116 177.267 176.094 0.095 0.000 1.020 501 V CA -0.347 62.019 62.300 0.110 0.000 0.850 501 V CB 1.151 33.052 31.823 0.129 0.000 0.987 501 V HN 1.157 nan 8.190 nan 0.000 0.436 502 G N 4.910 113.730 108.800 0.033 0.000 2.283 502 G HA2 -0.235 3.726 3.960 0.002 0.000 0.280 502 G HA3 -0.235 3.726 3.960 0.002 0.000 0.280 502 G C -0.193 174.717 174.900 0.017 0.000 1.029 502 G CA 0.617 45.729 45.100 0.020 0.000 0.840 502 G HN 0.560 nan 8.290 nan 0.000 0.505 503 L N -0.549 120.684 121.223 0.018 0.000 2.346 503 L HA 0.579 4.921 4.340 0.002 0.000 0.274 503 L C 1.051 177.905 176.870 -0.027 0.000 1.007 503 L CA -1.260 53.581 54.840 0.001 0.000 0.818 503 L CB 1.613 43.681 42.059 0.016 0.000 1.284 503 L HN -0.036 nan 8.230 nan 0.000 0.424 504 L N 1.024 122.211 121.223 -0.061 0.000 2.472 504 L HA 0.132 4.473 4.340 0.002 0.000 0.260 504 L C 0.180 177.002 176.870 -0.080 0.000 1.209 504 L CA -0.180 54.586 54.840 -0.124 0.000 0.817 504 L CB 0.435 42.372 42.059 -0.203 0.000 1.106 504 L HN 0.580 nan 8.230 nan 0.000 0.479 505 D N 0.794 121.140 120.400 -0.090 0.000 2.336 505 D HA 0.054 4.696 4.640 0.002 0.000 0.249 505 D C 0.839 177.118 176.300 -0.034 0.000 1.213 505 D CA 0.107 54.082 54.000 -0.042 0.000 0.870 505 D CB 1.107 41.892 40.800 -0.025 0.000 1.076 505 D HN 0.398 nan 8.370 nan 0.000 0.483 506 Q N 2.687 122.476 119.800 -0.018 0.000 2.234 506 Q HA -0.165 4.177 4.340 0.002 0.000 0.206 506 Q C 1.747 177.744 176.000 -0.005 0.000 0.980 506 Q CA 1.368 57.166 55.803 -0.009 0.000 0.869 506 Q CB 0.014 28.751 28.738 -0.001 0.000 0.912 506 Q HN 0.640 nan 8.270 nan 0.000 0.436 507 A N 0.964 123.783 122.820 -0.003 0.000 2.125 507 A HA -0.136 4.186 4.320 0.002 0.000 0.219 507 A C 1.770 179.355 177.584 0.003 0.000 1.156 507 A CA 0.921 52.959 52.037 0.001 0.000 0.671 507 A CB -0.065 18.937 19.000 0.004 0.000 0.794 507 A HN 0.113 nan 8.150 nan 0.000 0.459 508 R N -0.926 119.574 120.500 0.001 0.000 2.300 508 R HA 0.266 4.608 4.340 0.002 0.000 0.199 508 R C 0.346 176.648 176.300 0.004 0.000 0.920 508 R CA 0.093 56.198 56.100 0.008 0.000 1.046 508 R CB -0.442 29.869 30.300 0.020 0.000 0.984 508 R HN 0.533 nan 8.270 nan 0.000 0.493 509 M N 0.684 120.283 119.600 -0.002 0.000 2.247 509 M HA 0.124 4.605 4.480 0.002 0.000 0.326 509 M C 0.401 176.705 176.300 0.006 0.000 1.134 509 M CA 0.140 55.440 55.300 -0.000 0.000 1.136 509 M CB 1.457 34.057 32.600 0.000 0.000 1.454 509 M HN -0.060 nan 8.290 nan 0.000 0.467 510 S N 0.839 116.547 115.700 0.013 0.000 2.607 510 S HA 0.620 5.092 4.470 0.002 0.000 0.273 510 S C -0.761 173.858 174.600 0.032 0.000 1.148 510 S CA -1.135 57.077 58.200 0.020 0.000 0.833 510 S CB 1.200 64.415 63.200 0.026 0.000 1.130 510 S HN 0.497 nan 8.310 nan 0.000 0.470 511 I N 2.130 122.711 120.570 0.017 0.000 2.436 511 I HA 0.272 4.444 4.170 0.002 0.000 0.289 511 I C 1.430 177.579 176.117 0.053 0.000 1.083 511 I CA -0.175 61.128 61.300 0.006 0.000 1.372 511 I CB 0.197 38.170 38.000 -0.045 0.000 1.408 511 I HN 0.994 nan 8.210 nan 0.000 0.516 512 A N 5.997 128.881 122.820 0.107 0.000 1.935 512 A HA 0.036 4.357 4.320 0.002 0.000 0.214 512 A C 0.364 177.999 177.584 0.084 0.000 1.178 512 A CA 1.110 53.246 52.037 0.164 0.000 0.640 512 A CB -0.120 19.080 19.000 0.333 0.000 0.825 512 A HN 0.835 nan 8.150 nan 0.000 0.447 513 D N -4.507 115.910 120.400 0.028 0.000 2.694 513 D HA 0.474 5.115 4.640 0.002 0.000 0.260 513 D C -1.122 175.122 176.300 -0.094 0.000 1.250 513 D CA -0.294 53.694 54.000 -0.020 0.000 0.763 513 D CB 1.448 42.242 40.800 -0.009 0.000 1.311 513 D HN 0.492 nan 8.370 nan 0.000 0.420 514 V N 0.718 120.581 119.914 -0.085 0.000 3.000 514 V HA 0.336 4.457 4.120 0.002 0.000 0.300 514 V C -0.398 175.707 176.094 0.017 0.000 1.251 514 V CA -0.259 61.972 62.300 -0.115 0.000 0.972 514 V CB 2.037 33.734 31.823 -0.211 0.000 1.065 514 V HN 0.870 nan 8.190 nan 0.000 0.431 515 D N 3.155 123.617 120.400 0.104 0.000 2.149 515 D HA 0.023 4.664 4.640 0.002 0.000 0.201 515 D C 0.630 177.044 176.300 0.189 0.000 0.972 515 D CA 1.262 55.351 54.000 0.148 0.000 0.835 515 D CB 0.735 41.650 40.800 0.192 0.000 0.966 515 D HN 0.546 nan 8.370 nan 0.000 0.476 516 S N -0.671 115.196 115.700 0.278 0.000 2.542 516 S HA 0.377 4.848 4.470 0.002 0.000 0.276 516 S C -2.071 172.746 174.600 0.361 0.000 1.148 516 S CA -0.814 57.536 58.200 0.250 0.000 0.886 516 S CB 1.579 64.913 63.200 0.223 0.000 1.109 516 S HN 0.379 nan 8.310 nan 0.000 0.458 517 E N 1.884 122.237 120.200 0.255 0.000 2.352 517 E HA 0.495 4.846 4.350 0.002 0.000 0.280 517 E C -1.408 175.264 176.600 0.120 0.000 0.930 517 E CA -0.931 55.647 56.400 0.296 0.000 0.765 517 E CB 1.490 31.405 29.700 0.358 0.000 1.219 517 E HN 0.361 nan 8.360 nan 0.000 0.434 518 E N 1.382 121.631 120.200 0.082 0.000 2.229 518 E HA 0.219 4.570 4.350 0.002 0.000 0.283 518 E C 0.002 176.567 176.600 -0.058 0.000 1.030 518 E CA 0.119 56.466 56.400 -0.088 0.000 0.836 518 E CB 1.263 30.846 29.700 -0.194 0.000 1.068 518 E HN 0.678 nan 8.360 nan 0.000 0.401 519 T N 0.737 115.224 114.554 -0.111 0.000 2.966 519 T HA 0.314 4.665 4.350 0.002 0.000 0.254 519 T C 1.558 176.178 174.700 -0.134 0.000 0.961 519 T CA 0.287 62.335 62.100 -0.088 0.000 0.915 519 T CB 0.055 68.894 68.868 -0.047 0.000 1.186 519 T HN 0.286 nan 8.240 nan 0.000 0.505 520 A N 2.424 125.125 122.820 -0.198 0.000 1.855 520 A HA 0.065 4.387 4.320 0.002 0.000 0.215 520 A C 2.480 179.929 177.584 -0.224 0.000 1.191 520 A CA 0.952 52.867 52.037 -0.203 0.000 0.613 520 A CB -0.330 18.530 19.000 -0.232 0.000 0.829 520 A HN 0.263 nan 8.150 nan 0.000 0.442 521 R N -0.287 120.002 120.500 -0.350 0.000 2.237 521 R HA 0.147 4.489 4.340 0.002 0.000 0.195 521 R C 0.272 176.507 176.300 -0.109 0.000 0.956 521 R CA 1.007 56.929 56.100 -0.296 0.000 1.029 521 R CB 0.030 29.957 30.300 -0.622 0.000 0.972 521 R HN 0.907 nan 8.270 nan 0.000 0.493 522 E N -0.613 119.526 120.200 -0.102 0.000 2.447 522 E HA 0.118 4.470 4.350 0.002 0.000 0.279 522 E C -1.611 174.960 176.600 -0.049 0.000 1.053 522 E CA -0.772 55.621 56.400 -0.011 0.000 0.840 522 E CB 0.945 30.716 29.700 0.118 0.000 1.409 522 E HN -0.289 nan 8.360 nan 0.000 0.461 523 D N 0.545 120.900 120.400 -0.076 0.000 2.453 523 D HA 0.277 4.919 4.640 0.002 0.000 0.223 523 D C -0.209 176.027 176.300 -0.106 0.000 1.183 523 D CA -0.057 53.890 54.000 -0.089 0.000 0.933 523 D CB 0.559 41.292 40.800 -0.112 0.000 1.038 523 D HN 0.595 nan 8.370 nan 0.000 0.513 524 G N 3.542 112.351 108.800 0.015 0.000 4.098 524 G HA2 0.091 4.052 3.960 0.002 0.000 0.300 524 G HA3 0.091 4.052 3.960 0.002 0.000 0.300 524 G C 0.518 175.568 174.900 0.250 0.000 1.187 524 G CA -0.534 44.657 45.100 0.152 0.000 0.964 524 G HN 0.283 nan 8.290 nan 0.000 0.559 525 R N -0.013 120.574 120.500 0.145 0.000 2.679 525 R HA 0.296 4.638 4.340 0.002 0.000 0.268 525 R C 1.651 178.078 176.300 0.212 0.000 1.044 525 R CA 0.318 56.510 56.100 0.154 0.000 1.105 525 R CB 0.937 31.273 30.300 0.059 0.000 0.989 525 R HN 0.190 nan 8.270 nan 0.000 0.447 526 A N 1.918 124.804 122.820 0.109 0.000 1.940 526 A HA -0.216 4.106 4.320 0.002 0.000 0.219 526 A C 2.053 179.594 177.584 -0.073 0.000 1.176 526 A CA 2.059 53.996 52.037 -0.167 0.000 0.631 526 A CB -0.630 18.150 19.000 -0.367 0.000 0.814 526 A HN 0.851 nan 8.150 nan 0.000 0.446 527 S N 0.436 116.123 115.700 -0.021 0.000 2.469 527 S HA -0.157 4.315 4.470 0.002 0.000 0.238 527 S C 1.334 175.946 174.600 0.020 0.000 0.998 527 S CA 1.186 59.382 58.200 -0.007 0.000 0.957 527 S CB -0.653 62.545 63.200 -0.002 0.000 0.764 527 S HN 0.576 nan 8.310 nan 0.000 0.514 528 N N 1.949 120.682 118.700 0.054 0.000 2.520 528 N HA -0.029 4.713 4.740 0.002 0.000 0.185 528 N C 1.690 177.255 175.510 0.092 0.000 1.068 528 N CA 1.170 54.259 53.050 0.065 0.000 0.911 528 N CB -0.413 38.116 38.487 0.071 0.000 0.961 528 N HN 0.688 nan 8.380 nan 0.000 0.446 529 V N -0.784 119.188 119.914 0.097 0.000 3.217 529 V HA 0.065 4.186 4.120 0.002 0.000 0.264 529 V C 1.289 177.412 176.094 0.047 0.000 1.135 529 V CA 0.863 63.219 62.300 0.093 0.000 1.142 529 V CB -0.759 31.122 31.823 0.097 0.000 0.754 529 V HN 0.301 nan 8.190 nan 0.000 0.484 530 I N -1.301 119.287 120.570 0.029 0.000 3.658 530 I HA 0.459 4.630 4.170 0.002 0.000 0.328 530 I C 0.825 176.949 176.117 0.012 0.000 1.567 530 I CA 0.097 61.407 61.300 0.016 0.000 1.078 530 I CB 0.324 38.330 38.000 0.009 0.000 1.267 530 I HN 0.204 nan 8.210 nan 0.000 0.495 531 D N 0.906 121.314 120.400 0.015 0.000 2.369 531 D HA 0.155 4.796 4.640 0.002 0.000 0.211 531 D C 1.569 177.873 176.300 0.006 0.000 1.077 531 D CA 0.545 54.550 54.000 0.008 0.000 0.842 531 D CB 0.435 41.238 40.800 0.005 0.000 0.947 531 D HN 0.457 nan 8.370 nan 0.000 0.509 532 G N 0.516 109.320 108.800 0.008 0.000 2.179 532 G HA2 -0.300 3.662 3.960 0.002 0.000 0.260 532 G HA3 -0.300 3.662 3.960 0.002 0.000 0.260 532 G C 0.006 174.911 174.900 0.007 0.000 0.977 532 G CA 0.147 45.250 45.100 0.005 0.000 0.641 532 G HN 0.585 nan 8.290 nan 0.000 0.533 533 N N 0.529 119.237 118.700 0.013 0.000 2.476 533 N HA 0.492 5.233 4.740 0.002 0.000 0.257 533 N C -1.181 174.347 175.510 0.031 0.000 0.970 533 N CA -2.152 50.911 53.050 0.021 0.000 0.938 533 N CB 2.104 40.600 38.487 0.016 0.000 1.144 533 N HN -0.018 nan 8.380 nan 0.000 0.500 534 P HA 0.017 nan 4.420 nan 0.000 0.230 534 P C 0.424 177.762 177.300 0.063 0.000 1.158 534 P CA 0.778 63.893 63.100 0.026 0.000 0.769 534 P CB 0.420 32.121 31.700 0.000 0.000 0.807 535 S N -1.263 114.481 115.700 0.073 0.000 2.548 535 S HA 0.044 4.516 4.470 0.002 0.000 0.215 535 S C 0.958 175.607 174.600 0.082 0.000 0.976 535 S CA 0.233 58.491 58.200 0.097 0.000 0.908 535 S CB -0.430 62.815 63.200 0.075 0.000 0.781 535 S HN 0.342 nan 8.310 nan 0.000 0.519 536 T N 1.246 115.824 114.554 0.040 0.000 2.824 536 T HA 0.726 5.077 4.350 0.002 0.000 0.280 536 T C -0.575 174.160 174.700 0.059 0.000 0.995 536 T CA -0.885 61.169 62.100 -0.077 0.000 1.009 536 T CB 0.937 69.764 68.868 -0.068 0.000 0.955 536 T HN 0.165 nan 8.240 nan 0.000 0.452 537 F N -0.415 119.583 119.950 0.081 0.000 2.599 537 F HA 0.761 5.289 4.527 0.002 0.000 0.311 537 F C -0.848 175.076 175.800 0.207 0.000 1.076 537 F CA -2.250 55.819 58.000 0.117 0.000 0.937 537 F CB 0.842 39.883 39.000 0.069 0.000 1.282 537 F HN 0.786 nan 8.300 nan 0.000 0.460 538 W N 4.097 125.567 121.300 0.283 0.000 2.238 538 W HA 0.452 5.114 4.660 0.003 0.000 0.321 538 W C -1.277 175.464 176.519 0.369 0.000 1.293 538 W CA -0.125 57.359 57.345 0.233 0.000 1.204 538 W CB 0.280 29.821 29.460 0.136 0.000 1.167 538 W HN 0.729 nan 8.180 nan 0.000 0.553 539 H N 4.117 123.157 119.070 -0.050 0.000 2.759 539 H HA 0.265 4.823 4.556 0.002 0.000 0.354 539 H C -0.213 174.864 175.328 -0.418 0.000 1.074 539 H CA -0.164 55.727 56.048 -0.260 0.000 1.226 539 H CB 1.638 31.520 29.762 0.199 0.000 1.648 539 H HN 0.506 nan 8.280 nan 0.000 0.529 540 T N 0.844 115.163 114.554 -0.392 0.000 2.813 540 T HA 0.091 4.442 4.350 0.002 0.000 0.297 540 T C 0.504 175.281 174.700 0.129 0.000 1.036 540 T CA -0.857 61.129 62.100 -0.191 0.000 1.044 540 T CB 1.014 69.544 68.868 -0.564 0.000 0.993 540 T HN 0.641 nan 8.240 nan 0.000 0.535 541 E N 1.414 121.670 120.200 0.093 0.000 2.465 541 E HA -0.004 4.348 4.350 0.002 0.000 0.260 541 E C 0.303 176.931 176.600 0.047 0.000 0.980 541 E CA -0.335 56.078 56.400 0.022 0.000 0.927 541 E CB 0.147 29.868 29.700 0.036 0.000 0.934 541 E HN 0.887 nan 8.360 nan 0.000 0.459 542 W N 3.385 124.512 121.300 -0.288 0.000 2.413 542 W HA 0.109 4.770 4.660 0.001 0.000 0.288 542 W C 0.803 177.210 176.519 -0.187 0.000 0.958 542 W CA 0.315 57.380 57.345 -0.468 0.000 1.333 542 W CB -0.428 28.382 29.460 -1.083 0.000 1.002 542 W HN 0.494 nan 8.180 nan 0.000 0.562 543 S N 1.017 116.414 115.700 -0.505 0.000 2.558 543 S HA 0.266 4.737 4.470 0.002 0.000 0.217 543 S C 0.616 175.121 174.600 -0.158 0.000 0.975 543 S CA -0.148 57.766 58.200 -0.477 0.000 0.912 543 S CB -0.151 62.518 63.200 -0.886 0.000 0.776 543 S HN 0.117 nan 8.310 nan 0.000 0.526 544 R N 0.292 120.747 120.500 -0.076 0.000 2.474 544 R HA 0.659 5.001 4.340 0.002 0.000 0.295 544 R C 1.218 177.571 176.300 0.088 0.000 0.980 544 R CA 0.120 56.222 56.100 0.005 0.000 0.934 544 R CB 1.101 31.399 30.300 -0.002 0.000 1.101 544 R HN 0.217 nan 8.270 nan 0.000 0.469 545 A N 2.229 125.101 122.820 0.087 0.000 1.908 545 A HA -0.212 4.109 4.320 0.002 0.000 0.218 545 A C 1.319 178.968 177.584 0.107 0.000 1.181 545 A CA 2.028 54.129 52.037 0.108 0.000 0.627 545 A CB -0.353 18.692 19.000 0.076 0.000 0.818 545 A HN 0.870 nan 8.150 nan 0.000 0.445 546 D N 0.040 120.490 120.400 0.082 0.000 2.324 546 D HA 0.347 4.988 4.640 0.002 0.000 0.235 546 D C 0.603 176.961 176.300 0.095 0.000 1.095 546 D CA 0.430 54.476 54.000 0.076 0.000 0.871 546 D CB -0.752 40.078 40.800 0.051 0.000 0.906 546 D HN 0.414 nan 8.370 nan 0.000 0.522 547 A N 1.827 124.727 122.820 0.133 0.000 2.507 547 A HA 0.358 4.680 4.320 0.002 0.000 0.235 547 A C -1.953 175.742 177.584 0.186 0.000 1.070 547 A CA -0.826 51.315 52.037 0.174 0.000 0.768 547 A CB -0.236 18.912 19.000 0.248 0.000 1.011 547 A HN 0.193 nan 8.150 nan 0.000 0.502 548 P HA 0.309 nan 4.420 nan 0.000 0.274 548 P C 0.432 177.852 177.300 0.201 0.000 1.231 548 P CA 0.182 63.377 63.100 0.159 0.000 0.790 548 P CB 0.930 32.714 31.700 0.139 0.000 0.951 549 G N 0.618 109.456 108.800 0.063 0.000 2.543 549 G HA2 0.316 4.278 3.960 0.002 0.000 0.267 549 G HA3 0.316 4.278 3.960 0.002 0.000 0.267 549 G C -0.795 173.870 174.900 -0.392 0.000 1.406 549 G CA -0.620 44.484 45.100 0.007 0.000 1.048 549 G HN 0.382 nan 8.290 nan 0.000 0.548 550 Y N 0.645 120.703 120.300 -0.404 0.000 2.314 550 Y HA 0.310 4.862 4.550 0.002 0.000 0.334 550 Y C -1.257 174.479 175.900 -0.274 0.000 1.266 550 Y CA -0.928 56.874 58.100 -0.496 0.000 1.391 550 Y CB 0.336 38.678 38.460 -0.195 0.000 1.306 550 Y HN 0.220 nan 8.280 nan 0.000 0.558 551 P HA 0.152 nan 4.420 nan 0.000 0.272 551 P C -1.031 176.091 177.300 -0.296 0.000 1.223 551 P CA 0.057 63.124 63.100 -0.055 0.000 0.784 551 P CB 0.629 32.347 31.700 0.030 0.000 0.923 552 H N 1.068 120.127 119.070 -0.019 0.000 2.737 552 H HA 0.641 5.198 4.556 0.002 0.000 0.358 552 H C -0.076 175.346 175.328 0.158 0.000 1.187 552 H CA -0.433 55.624 56.048 0.014 0.000 1.221 552 H CB 2.263 31.934 29.762 -0.152 0.000 1.799 552 H HN 0.361 nan 8.280 nan 0.000 0.568 553 R N 1.182 121.898 120.500 0.361 0.000 2.561 553 R HA 0.445 4.786 4.340 0.002 0.000 0.266 553 R C -1.863 174.431 176.300 -0.010 0.000 1.091 553 R CA -0.549 55.638 56.100 0.146 0.000 0.927 553 R CB 2.180 32.480 30.300 0.001 0.000 1.240 553 R HN 0.666 nan 8.270 nan 0.000 0.449 554 I N 2.214 122.691 120.570 -0.154 0.000 2.619 554 I HA 0.453 4.624 4.170 0.002 0.000 0.292 554 I C -1.392 174.609 176.117 -0.192 0.000 1.100 554 I CA -0.337 60.742 61.300 -0.368 0.000 1.043 554 I CB 2.427 39.940 38.000 -0.812 0.000 1.239 554 I HN 0.607 nan 8.210 nan 0.000 0.420 555 S N 7.314 122.925 115.700 -0.147 0.000 2.521 555 S HA 0.663 5.135 4.470 0.002 0.000 0.295 555 S C -0.859 173.790 174.600 0.082 0.000 1.098 555 S CA -0.657 57.537 58.200 -0.010 0.000 0.999 555 S CB 1.824 65.021 63.200 -0.005 0.000 1.034 555 S HN 0.428 nan 8.310 nan 0.000 0.483 556 L N 2.153 123.478 121.223 0.170 0.000 2.329 556 L HA 0.534 4.875 4.340 0.002 0.000 0.279 556 L C -0.519 176.486 176.870 0.225 0.000 1.014 556 L CA -0.886 54.043 54.840 0.148 0.000 0.814 556 L CB 1.323 43.442 42.059 0.100 0.000 1.257 556 L HN 0.533 nan 8.230 nan 0.000 0.424 557 D N 2.757 123.240 120.400 0.139 0.000 2.280 557 D HA 0.219 4.860 4.640 0.002 0.000 0.243 557 D C 0.717 176.973 176.300 -0.074 0.000 1.129 557 D CA -0.182 53.784 54.000 -0.056 0.000 0.848 557 D CB 1.576 42.377 40.800 0.001 0.000 1.107 557 D HN 0.419 nan 8.370 nan 0.000 0.471 558 L N 3.098 124.251 121.223 -0.116 0.000 2.478 558 L HA 0.126 4.468 4.340 0.002 0.000 0.223 558 L C 1.860 178.738 176.870 0.012 0.000 1.140 558 L CA 0.661 55.487 54.840 -0.024 0.000 0.842 558 L CB -0.259 41.827 42.059 0.045 0.000 0.953 558 L HN 0.774 nan 8.230 nan 0.000 0.452 559 G N -0.525 108.248 108.800 -0.045 0.000 2.217 559 G HA2 -0.161 3.800 3.960 0.002 0.000 0.246 559 G HA3 -0.161 3.800 3.960 0.002 0.000 0.246 559 G C 0.415 175.311 174.900 -0.008 0.000 0.990 559 G CA -0.227 44.868 45.100 -0.008 0.000 0.627 559 G HN 0.717 nan 8.290 nan 0.000 0.522 560 G N -1.987 106.806 108.800 -0.013 0.000 2.451 560 G HA2 0.600 4.562 3.960 0.002 0.000 0.292 560 G HA3 0.600 4.562 3.960 0.002 0.000 0.292 560 G C -0.768 174.026 174.900 -0.176 0.000 1.427 560 G CA 0.498 45.530 45.100 -0.113 0.000 0.792 560 G HN 0.809 nan 8.290 nan 0.000 0.498 561 T N 1.190 115.594 114.554 -0.250 0.000 2.794 561 T HA 0.561 4.912 4.350 0.002 0.000 0.296 561 T C -0.462 173.997 174.700 -0.401 0.000 0.949 561 T CA 0.494 62.475 62.100 -0.198 0.000 1.101 561 T CB 0.308 69.104 68.868 -0.120 0.000 0.905 561 T HN 0.484 nan 8.240 nan 0.000 0.516 562 H N 0.143 119.214 119.070 0.001 0.000 2.865 562 H HA 0.412 4.969 4.556 0.002 0.000 0.372 562 H C -0.053 175.298 175.328 0.039 0.000 1.173 562 H CA -0.707 55.352 56.048 0.017 0.000 1.147 562 H CB 1.209 30.983 29.762 0.020 0.000 1.805 562 H HN 0.413 nan 8.280 nan 0.000 0.553 563 T N 3.611 118.266 114.554 0.169 0.000 2.752 563 T HA 0.355 4.706 4.350 0.002 0.000 0.295 563 T C 0.248 175.028 174.700 0.134 0.000 0.923 563 T CA -0.197 61.980 62.100 0.129 0.000 1.112 563 T CB -0.773 68.147 68.868 0.085 0.000 0.884 563 T HN 0.419 nan 8.240 nan 0.000 0.525 564 I N 0.186 120.850 120.570 0.156 0.000 2.892 564 I HA 0.771 4.943 4.170 0.002 0.000 0.306 564 I C 0.316 176.483 176.117 0.083 0.000 1.078 564 I CA -1.014 60.369 61.300 0.139 0.000 1.032 564 I CB 2.581 40.720 38.000 0.231 0.000 1.229 564 I HN 0.495 nan 8.210 nan 0.000 0.435 565 S N 1.270 116.836 115.700 -0.223 0.000 2.998 565 S HA 0.657 5.128 4.470 0.002 0.000 0.256 565 S C 0.072 173.969 174.600 -1.172 0.000 0.970 565 S CA 0.043 57.845 58.200 -0.662 0.000 1.238 565 S CB 0.188 63.223 63.200 -0.274 0.000 1.170 565 S HN 1.499 nan 8.310 nan 0.000 0.663 566 G N 0.704 108.941 108.800 -0.939 0.000 2.489 566 G HA2 0.544 4.505 3.960 0.002 0.000 0.291 566 G HA3 0.544 4.505 3.960 0.002 0.000 0.291 566 G C -2.500 172.393 174.900 -0.011 0.000 1.487 566 G CA -0.667 44.137 45.100 -0.494 0.000 0.795 566 G HN 0.494 nan 8.290 nan 0.000 0.513 567 L N -0.365 120.940 121.223 0.136 0.000 2.401 567 L HA 0.738 5.079 4.340 0.002 0.000 0.266 567 L C -0.534 176.409 176.870 0.123 0.000 0.991 567 L CA -0.523 54.420 54.840 0.171 0.000 0.818 567 L CB 2.233 44.442 42.059 0.250 0.000 1.321 567 L HN 0.617 nan 8.230 nan 0.000 0.413 568 Q N 3.506 123.358 119.800 0.087 0.000 2.325 568 Q HA 0.313 4.654 4.340 0.002 0.000 0.270 568 Q C -1.833 174.191 176.000 0.040 0.000 1.020 568 Q CA -0.624 55.211 55.803 0.054 0.000 0.785 568 Q CB 2.578 31.323 28.738 0.013 0.000 1.259 568 Q HN 0.607 nan 8.270 nan 0.000 0.452 569 Y N 1.374 121.551 120.300 -0.204 0.000 2.330 569 Y HA 0.416 4.968 4.550 0.002 0.000 0.336 569 Y C -0.882 174.836 175.900 -0.304 0.000 1.036 569 Y CA -0.218 57.681 58.100 -0.335 0.000 1.125 569 Y CB 1.549 39.506 38.460 -0.840 0.000 1.194 569 Y HN 0.416 nan 8.280 nan 0.000 0.469 570 T N 7.373 121.526 114.554 -0.669 0.000 2.786 570 T HA 0.368 4.719 4.350 0.002 0.000 0.283 570 T C -0.551 173.581 174.700 -0.948 0.000 0.992 570 T CA -0.927 60.747 62.100 -0.710 0.000 0.954 570 T CB 0.427 69.104 68.868 -0.319 0.000 0.934 570 T HN 0.786 nan 8.240 nan 0.000 0.440 571 R N 2.291 122.179 120.500 -1.019 0.000 2.784 571 R HA 0.297 4.639 4.340 0.002 0.000 0.266 571 R C 0.363 176.472 176.300 -0.319 0.000 1.044 571 R CA -0.795 54.931 56.100 -0.624 0.000 1.151 571 R CB 0.823 30.926 30.300 -0.329 0.000 1.037 571 R HN 0.520 nan 8.270 nan 0.000 0.478 572 R N 1.049 121.399 120.500 -0.250 0.000 2.585 572 R HA -0.090 4.252 4.340 0.002 0.000 0.275 572 R C 0.325 176.506 176.300 -0.198 0.000 1.018 572 R CA 0.145 56.088 56.100 -0.262 0.000 1.072 572 R CB 0.684 30.663 30.300 -0.536 0.000 0.953 572 R HN 0.715 nan 8.270 nan 0.000 0.419 573 Q N 2.009 121.738 119.800 -0.118 0.000 2.354 573 Q HA -0.057 4.285 4.340 0.002 0.000 0.203 573 Q C 0.397 176.349 176.000 -0.080 0.000 0.933 573 Q CA 0.893 56.644 55.803 -0.085 0.000 0.901 573 Q CB 0.260 28.973 28.738 -0.041 0.000 1.007 573 Q HN 0.742 nan 8.270 nan 0.000 0.495 574 N N -0.931 117.717 118.700 -0.085 0.000 2.200 574 N HA 0.059 4.800 4.740 0.002 0.000 0.224 574 N C -0.589 174.861 175.510 -0.100 0.000 1.179 574 N CA -0.134 52.878 53.050 -0.063 0.000 0.877 574 N CB 0.881 39.365 38.487 -0.004 0.000 1.072 574 N HN -0.148 nan 8.380 nan 0.000 0.519 575 S N -1.301 114.307 115.700 -0.154 0.000 2.537 575 S HA 0.706 5.177 4.470 0.002 0.000 0.270 575 S C -0.515 173.983 174.600 -0.170 0.000 1.142 575 S CA -0.164 57.935 58.200 -0.170 0.000 0.870 575 S CB 1.295 64.362 63.200 -0.221 0.000 1.112 575 S HN 0.251 nan 8.310 nan 0.000 0.466 576 A N 2.994 125.725 122.820 -0.148 0.000 2.252 576 A HA 0.314 4.635 4.320 0.002 0.000 0.213 576 A C 0.935 178.433 177.584 -0.143 0.000 1.188 576 A CA 0.097 52.061 52.037 -0.122 0.000 0.863 576 A CB -0.137 18.807 19.000 -0.092 0.000 0.893 576 A HN 0.697 nan 8.150 nan 0.000 0.495 577 N N 0.530 119.101 118.700 -0.215 0.000 2.235 577 N HA 0.120 4.861 4.740 0.002 0.000 0.209 577 N C -0.547 174.843 175.510 -0.199 0.000 1.122 577 N CA 0.374 53.228 53.050 -0.326 0.000 0.845 577 N CB 0.655 38.761 38.487 -0.635 0.000 1.004 577 N HN 0.465 nan 8.380 nan 0.000 0.499 578 E N -0.152 119.960 120.200 -0.146 0.000 2.995 578 E HA 0.176 4.528 4.350 0.002 0.000 0.203 578 E C -0.515 176.067 176.600 -0.031 0.000 0.980 578 E CA -0.174 56.163 56.400 -0.105 0.000 1.172 578 E CB 0.408 29.905 29.700 -0.338 0.000 1.088 578 E HN 0.175 nan 8.360 nan 0.000 0.463 579 Q N 0.799 120.619 119.800 0.032 0.000 2.279 579 Q HA 0.323 4.664 4.340 0.002 0.000 0.256 579 Q C -0.160 175.951 176.000 0.186 0.000 0.937 579 Q CA -0.604 55.270 55.803 0.119 0.000 0.933 579 Q CB 1.878 30.673 28.738 0.094 0.000 1.189 579 Q HN 0.073 nan 8.270 nan 0.000 0.417 580 V N 2.277 122.344 119.914 0.255 0.000 2.655 580 V HA 0.111 4.233 4.120 0.002 0.000 0.300 580 V C 0.543 176.761 176.094 0.208 0.000 1.044 580 V CA 0.649 63.086 62.300 0.228 0.000 1.095 580 V CB 0.726 32.625 31.823 0.127 0.000 0.952 580 V HN 1.023 nan 8.190 nan 0.000 0.485 581 A N 3.837 126.745 122.820 0.148 0.000 2.336 581 A HA 0.328 4.649 4.320 0.002 0.000 0.212 581 A C 0.477 178.101 177.584 0.067 0.000 2.317 581 A CA -0.197 51.902 52.037 0.102 0.000 1.564 581 A CB -0.134 18.866 19.000 0.001 0.000 1.096 581 A HN 0.691 nan 8.150 nan 0.000 0.441 582 D N 0.448 120.838 120.400 -0.018 0.000 2.389 582 D HA 0.461 5.102 4.640 0.002 0.000 0.247 582 D C -0.897 175.390 176.300 -0.022 0.000 1.128 582 D CA 0.875 54.814 54.000 -0.102 0.000 0.884 582 D CB 0.631 41.365 40.800 -0.110 0.000 1.194 582 D HN 0.450 nan 8.370 nan 0.000 0.441 583 Y N -1.678 118.506 120.300 -0.194 0.000 2.615 583 Y HA 0.650 5.201 4.550 0.002 0.000 0.341 583 Y C -0.867 174.963 175.900 -0.118 0.000 1.089 583 Y CA -1.159 56.858 58.100 -0.138 0.000 1.049 583 Y CB 1.421 39.731 38.460 -0.251 0.000 1.296 583 Y HN 0.164 nan 8.280 nan 0.000 0.470 584 E N 1.714 121.993 120.200 0.132 0.000 2.340 584 E HA 0.642 4.993 4.350 0.002 0.000 0.273 584 E C -1.570 175.126 176.600 0.160 0.000 0.891 584 E CA -0.921 55.497 56.400 0.030 0.000 0.757 584 E CB 3.196 32.897 29.700 0.001 0.000 1.231 584 E HN 0.635 nan 8.360 nan 0.000 0.439 585 I N 2.293 122.857 120.570 -0.010 0.000 2.474 585 I HA 0.413 4.584 4.170 0.002 0.000 0.294 585 I C -1.072 174.882 176.117 -0.273 0.000 1.005 585 I CA -0.693 60.615 61.300 0.013 0.000 1.113 585 I CB 0.959 39.004 38.000 0.076 0.000 1.289 585 I HN 0.457 nan 8.210 nan 0.000 0.436 586 Y N 2.527 122.830 120.300 0.004 0.000 2.598 586 Y HA 0.668 5.220 4.550 0.002 0.000 0.340 586 Y C 0.461 176.495 175.900 0.223 0.000 1.038 586 Y CA -0.660 57.491 58.100 0.085 0.000 1.100 586 Y CB 2.391 40.932 38.460 0.134 0.000 1.281 586 Y HN 0.554 nan 8.280 nan 0.000 0.488 587 T N -1.989 112.833 114.554 0.446 0.000 2.865 587 T HA 0.790 5.142 4.350 0.002 0.000 0.294 587 T C -0.934 173.872 174.700 0.176 0.000 1.119 587 T CA -0.875 61.444 62.100 0.366 0.000 1.007 587 T CB 1.842 70.778 68.868 0.114 0.000 1.225 587 T HN 0.606 nan 8.240 nan 0.000 0.515 588 S N -0.468 115.189 115.700 -0.072 0.000 2.537 588 S HA 0.519 4.991 4.470 0.002 0.000 0.271 588 S C 0.064 174.623 174.600 -0.067 0.000 1.148 588 S CA -0.863 57.116 58.200 -0.369 0.000 0.868 588 S CB 1.346 63.784 63.200 -1.270 0.000 1.115 588 S HN 0.752 nan 8.310 nan 0.000 0.461 589 L N 2.742 123.915 121.223 -0.082 0.000 2.354 589 L HA 0.178 4.519 4.340 0.002 0.000 0.212 589 L C 1.685 178.607 176.870 0.087 0.000 1.091 589 L CA 0.615 55.471 54.840 0.026 0.000 0.828 589 L CB -0.192 41.861 42.059 -0.012 0.000 0.973 589 L HN 0.807 nan 8.230 nan 0.000 0.461 590 N N -1.121 117.516 118.700 -0.105 0.000 2.210 590 N HA 0.084 4.825 4.740 0.002 0.000 0.203 590 N C 1.244 176.448 175.510 -0.509 0.000 1.175 590 N CA 0.770 53.736 53.050 -0.140 0.000 0.894 590 N CB 0.815 39.213 38.487 -0.148 0.000 1.041 590 N HN 0.103 nan 8.380 nan 0.000 0.506 591 G N -0.419 107.728 108.800 -1.088 0.000 2.199 591 G HA2 -0.348 3.613 3.960 0.002 0.000 0.254 591 G HA3 -0.348 3.613 3.960 0.002 0.000 0.254 591 G C 0.924 175.435 174.900 -0.648 0.000 0.982 591 G CA 1.207 45.464 45.100 -1.406 0.000 0.632 591 G HN 0.718 nan 8.290 nan 0.000 0.529 592 T N -2.984 111.241 114.554 -0.548 0.000 3.019 592 T HA 0.397 4.749 4.350 0.002 0.000 0.247 592 T C 1.154 175.700 174.700 -0.257 0.000 0.992 592 T CA 1.559 63.519 62.100 -0.234 0.000 1.036 592 T CB 0.458 69.247 68.868 -0.131 0.000 1.063 592 T HN 1.423 nan 8.240 nan 0.000 0.476 593 T N 0.302 114.608 114.554 -0.413 0.000 2.749 593 T HA 0.580 4.931 4.350 0.002 0.000 0.287 593 T C -1.306 173.123 174.700 -0.451 0.000 0.970 593 T CA -0.832 61.107 62.100 -0.268 0.000 0.980 593 T CB 0.365 69.151 68.868 -0.136 0.000 0.924 593 T HN 0.418 nan 8.240 nan 0.000 0.456 594 W N 2.240 123.522 121.300 -0.030 0.000 2.496 594 W HA 0.562 5.224 4.660 0.003 0.000 0.327 594 W C -0.320 176.252 176.519 0.090 0.000 1.086 594 W CA -0.558 56.797 57.345 0.016 0.000 1.222 594 W CB 1.270 30.689 29.460 -0.068 0.000 1.304 594 W HN 0.563 nan 8.180 nan 0.000 0.547 595 D N 0.946 121.545 120.400 0.332 0.000 2.217 595 D HA 0.679 5.321 4.640 0.002 0.000 0.243 595 D C 0.498 176.962 176.300 0.274 0.000 1.054 595 D CA 0.422 54.558 54.000 0.226 0.000 0.838 595 D CB 1.639 42.500 40.800 0.100 0.000 1.162 595 D HN 0.551 nan 8.370 nan 0.000 0.472 596 G N 2.143 111.040 108.800 0.163 0.000 2.260 596 G HA2 0.015 3.976 3.960 0.002 0.000 0.250 596 G HA3 0.015 3.976 3.960 0.002 0.000 0.250 596 G C -2.613 172.224 174.900 -0.106 0.000 1.340 596 G CA -1.000 44.044 45.100 -0.094 0.000 1.056 596 G HN 0.450 nan 8.290 nan 0.000 0.471 597 P HA 0.308 nan 4.420 nan 0.000 0.266 597 P C 1.327 178.406 177.300 -0.369 0.000 1.215 597 P CA 0.582 63.248 63.100 -0.723 0.000 0.763 597 P CB 1.180 32.537 31.700 -0.572 0.000 0.806 598 V N 1.031 120.724 119.914 -0.369 0.000 2.871 598 V HA 0.271 4.392 4.120 0.002 0.000 0.256 598 V C 0.697 176.724 176.094 -0.111 0.000 1.082 598 V CA 1.254 63.409 62.300 -0.242 0.000 1.105 598 V CB -0.843 30.730 31.823 -0.416 0.000 0.713 598 V HN 0.635 nan 8.190 nan 0.000 0.473 599 A N 0.161 122.918 122.820 -0.105 0.000 2.539 599 A HA 0.870 5.191 4.320 0.002 0.000 0.296 599 A C -0.367 177.177 177.584 -0.066 0.000 1.073 599 A CA 0.125 52.188 52.037 0.043 0.000 0.700 599 A CB 1.832 21.005 19.000 0.289 0.000 1.296 599 A HN 1.149 nan 8.150 nan 0.000 0.405 600 S N -0.192 115.407 115.700 -0.168 0.000 2.556 600 S HA 0.976 5.447 4.470 0.002 0.000 0.271 600 S C -0.178 173.983 174.600 -0.731 0.000 1.135 600 S CA -0.059 57.847 58.200 -0.489 0.000 0.858 600 S CB 1.509 64.505 63.200 -0.340 0.000 1.114 600 S HN 2.597 nan 8.310 nan 0.000 0.468 601 G N 0.595 108.595 108.800 -1.333 0.000 2.325 601 G HA2 0.554 4.515 3.960 0.002 0.000 0.295 601 G HA3 0.554 4.515 3.960 0.002 0.000 0.295 601 G C -2.058 172.304 174.900 -0.896 0.000 1.274 601 G CA -0.933 43.618 45.100 -0.915 0.000 0.857 601 G HN 0.828 nan 8.290 nan 0.000 0.499 602 R N -0.223 120.066 120.500 -0.351 0.000 2.514 602 R HA 0.602 4.944 4.340 0.002 0.000 0.296 602 R C -1.064 175.259 176.300 0.039 0.000 1.012 602 R CA -0.659 55.351 56.100 -0.149 0.000 0.897 602 R CB 0.886 31.128 30.300 -0.096 0.000 1.184 602 R HN 0.268 nan 8.270 nan 0.000 0.440 603 F N 1.482 121.569 119.950 0.229 0.000 2.444 603 F HA 0.152 4.680 4.527 0.002 0.000 0.331 603 F C 1.581 177.443 175.800 0.104 0.000 1.167 603 F CA 0.154 58.232 58.000 0.130 0.000 1.262 603 F CB 0.891 39.878 39.000 -0.021 0.000 1.196 603 F HN 0.517 nan 8.300 nan 0.000 0.583 604 T N -3.005 111.753 114.554 0.341 0.000 2.852 604 T HA 0.299 4.651 4.350 0.002 0.000 0.281 604 T C 0.904 175.716 174.700 0.187 0.000 0.993 604 T CA 0.024 62.244 62.100 0.201 0.000 0.933 604 T CB 0.944 69.897 68.868 0.143 0.000 1.187 604 T HN 0.635 nan 8.240 nan 0.000 0.559 605 T N -1.890 112.730 114.554 0.110 0.000 3.188 605 T HA 0.224 4.576 4.350 0.002 0.000 0.250 605 T C 0.930 175.652 174.700 0.037 0.000 1.077 605 T CA -0.139 62.005 62.100 0.074 0.000 0.967 605 T CB -0.544 68.349 68.868 0.041 0.000 1.006 605 T HN 0.644 nan 8.240 nan 0.000 0.552 606 S N 0.718 116.444 115.700 0.044 0.000 2.558 606 S HA 0.154 4.625 4.470 0.002 0.000 0.293 606 S C 1.122 175.694 174.600 -0.046 0.000 1.292 606 S CA -0.519 57.683 58.200 0.003 0.000 1.063 606 S CB 0.004 63.214 63.200 0.017 0.000 0.831 606 S HN 0.506 nan 8.310 nan 0.000 0.499 607 L N 3.706 124.890 121.223 -0.065 0.000 2.478 607 L HA 0.197 4.538 4.340 0.002 0.000 0.223 607 L C 1.401 178.197 176.870 -0.124 0.000 1.140 607 L CA 0.356 55.135 54.840 -0.102 0.000 0.842 607 L CB -0.561 41.449 42.059 -0.082 0.000 0.953 607 L HN 0.720 nan 8.230 nan 0.000 0.452 608 A N -0.075 122.685 122.820 -0.099 0.000 2.286 608 A HA 0.499 4.821 4.320 0.002 0.000 0.286 608 A C -2.255 175.255 177.584 -0.123 0.000 1.097 608 A CA -1.350 50.626 52.037 -0.102 0.000 0.821 608 A CB -0.223 18.734 19.000 -0.073 0.000 1.076 608 A HN -0.100 nan 8.150 nan 0.000 0.490 609 P HA 0.118 nan 4.420 nan 0.000 0.264 609 P C -0.904 176.358 177.300 -0.063 0.000 1.183 609 P CA 0.511 63.539 63.100 -0.121 0.000 0.763 609 P CB 0.292 31.933 31.700 -0.098 0.000 0.807 610 Q N 2.441 122.216 119.800 -0.043 0.000 2.340 610 Q HA 0.419 4.760 4.340 0.002 0.000 0.268 610 Q C -0.264 175.812 176.000 0.126 0.000 1.031 610 Q CA -0.753 55.090 55.803 0.067 0.000 0.804 610 Q CB 2.419 31.236 28.738 0.131 0.000 1.286 610 Q HN 0.333 nan 8.270 nan 0.000 0.448 611 R N 0.852 121.440 120.500 0.147 0.000 2.404 611 R HA 0.654 4.995 4.340 0.002 0.000 0.291 611 R C -0.706 175.718 176.300 0.207 0.000 1.025 611 R CA -0.389 55.796 56.100 0.141 0.000 0.991 611 R CB 1.082 31.434 30.300 0.086 0.000 1.053 611 R HN 0.541 nan 8.270 nan 0.000 0.479 612 A N 2.851 125.787 122.820 0.193 0.000 2.311 612 A HA 0.487 4.809 4.320 0.002 0.000 0.306 612 A C -0.305 177.390 177.584 0.186 0.000 1.189 612 A CA -0.731 51.443 52.037 0.228 0.000 0.791 612 A CB 0.943 20.067 19.000 0.206 0.000 1.172 612 A HN 0.538 nan 8.150 nan 0.000 0.481 613 V N 0.412 120.408 119.914 0.137 0.000 2.769 613 V HA 1.020 5.141 4.120 0.002 0.000 0.312 613 V C -0.642 175.509 176.094 0.096 0.000 1.058 613 V CA -1.026 61.252 62.300 -0.037 0.000 0.952 613 V CB 0.979 32.772 31.823 -0.050 0.000 1.019 613 V HN 1.147 nan 8.190 nan 0.000 0.445 614 F N -0.000 119.988 119.950 0.064 0.000 2.668 614 F HA 0.905 5.434 4.527 0.002 0.000 0.309 614 F C -3.110 172.717 175.800 0.045 0.000 1.117 614 F CA -2.854 55.175 58.000 0.049 0.000 0.951 614 F CB 0.635 39.666 39.000 0.051 0.000 1.323 614 F HN 0.340 nan 8.300 nan 0.000 0.451 615 P HA 0.164 nan 4.420 nan 0.000 0.261 615 P C -0.342 177.082 177.300 0.207 0.000 1.173 615 P CA 0.236 63.432 63.100 0.159 0.000 0.760 615 P CB 0.331 32.113 31.700 0.137 0.000 0.783 616 A N 4.725 127.606 122.820 0.102 0.000 2.565 616 A HA 0.264 4.586 4.320 0.002 0.000 0.237 616 A C 0.674 178.349 177.584 0.150 0.000 1.053 616 A CA 0.418 52.520 52.037 0.108 0.000 0.755 616 A CB -0.302 18.729 19.000 0.051 0.000 0.980 616 A HN 0.695 nan 8.150 nan 0.000 0.506 617 R N 1.519 122.133 120.500 0.191 0.000 2.680 617 R HA 0.500 4.842 4.340 0.002 0.000 0.269 617 R C -1.990 174.398 176.300 0.147 0.000 1.026 617 R CA -0.978 55.219 56.100 0.162 0.000 0.889 617 R CB 1.065 31.474 30.300 0.182 0.000 1.241 617 R HN 0.442 nan 8.270 nan 0.000 0.463 618 D N 0.810 121.270 120.400 0.100 0.000 2.304 618 D HA 0.585 5.226 4.640 0.002 0.000 0.250 618 D C -0.570 175.781 176.300 0.086 0.000 1.107 618 D CA 0.214 54.265 54.000 0.085 0.000 0.885 618 D CB 1.787 42.614 40.800 0.045 0.000 1.192 618 D HN 0.714 nan 8.370 nan 0.000 0.436 619 A N 2.108 124.987 122.820 0.098 0.000 2.604 619 A HA 0.460 4.781 4.320 0.002 0.000 0.295 619 A C 0.384 178.009 177.584 0.068 0.000 1.067 619 A CA -0.696 51.398 52.037 0.094 0.000 0.683 619 A CB 1.707 20.793 19.000 0.143 0.000 1.281 619 A HN 0.473 nan 8.150 nan 0.000 0.407 620 R N -0.636 119.878 120.500 0.023 0.000 2.282 620 R HA 0.289 4.631 4.340 0.002 0.000 0.195 620 R C -0.984 175.105 176.300 -0.352 0.000 0.909 620 R CA 0.731 56.732 56.100 -0.165 0.000 1.039 620 R CB 0.247 30.378 30.300 -0.281 0.000 1.015 620 R HN 0.717 nan 8.270 nan 0.000 0.513 621 Y N -0.525 119.808 120.300 0.054 0.000 2.524 621 Y HA 0.471 5.022 4.550 0.002 0.000 0.347 621 Y C -0.685 175.371 175.900 0.260 0.000 1.005 621 Y CA -1.013 57.168 58.100 0.135 0.000 1.025 621 Y CB 2.150 40.652 38.460 0.071 0.000 1.275 621 Y HN -0.147 nan 8.280 nan 0.000 0.460 622 I N 2.728 123.588 120.570 0.483 0.000 2.647 622 I HA 0.610 4.782 4.170 0.002 0.000 0.295 622 I C -1.353 174.971 176.117 0.346 0.000 1.078 622 I CA -0.906 60.644 61.300 0.417 0.000 1.048 622 I CB 1.858 40.026 38.000 0.281 0.000 1.239 622 I HN 0.773 nan 8.210 nan 0.000 0.421 623 R N 6.879 127.527 120.500 0.245 0.000 2.532 623 R HA 0.545 4.887 4.340 0.002 0.000 0.297 623 R C -2.184 174.173 176.300 0.095 0.000 0.984 623 R CA -0.726 55.370 56.100 -0.008 0.000 0.884 623 R CB 1.819 31.800 30.300 -0.532 0.000 1.182 623 R HN 0.590 nan 8.270 nan 0.000 0.442 624 L N 5.373 126.645 121.223 0.081 0.000 2.272 624 L HA 0.429 4.770 4.340 0.002 0.000 0.289 624 L C -1.403 175.563 176.870 0.162 0.000 1.032 624 L CA -0.387 54.552 54.840 0.164 0.000 0.810 624 L CB 1.823 43.993 42.059 0.185 0.000 1.205 624 L HN 0.411 nan 8.230 nan 0.000 0.422 625 V N 5.617 125.662 119.914 0.218 0.000 2.350 625 V HA 0.659 4.781 4.120 0.002 0.000 0.276 625 V C 0.503 176.755 176.094 0.262 0.000 1.028 625 V CA -0.412 62.011 62.300 0.204 0.000 0.860 625 V CB 1.023 32.963 31.823 0.195 0.000 0.990 625 V HN 0.951 nan 8.190 nan 0.000 0.453 626 A N 5.544 128.544 122.820 0.301 0.000 2.279 626 A HA 0.635 4.956 4.320 0.002 0.000 0.306 626 A C 0.709 178.527 177.584 0.389 0.000 1.300 626 A CA -0.331 51.930 52.037 0.373 0.000 0.925 626 A CB 0.327 19.598 19.000 0.452 0.000 1.152 626 A HN 0.899 nan 8.150 nan 0.000 0.544 627 L N 2.012 123.401 121.223 0.276 0.000 2.307 627 L HA 0.109 4.450 4.340 0.002 0.000 0.211 627 L C 1.025 177.967 176.870 0.121 0.000 1.099 627 L CA 1.034 55.981 54.840 0.178 0.000 0.816 627 L CB -0.029 42.065 42.059 0.059 0.000 0.952 627 L HN 0.835 nan 8.230 nan 0.000 0.455 628 S N -2.219 113.463 115.700 -0.031 0.000 2.570 628 S HA 0.391 4.862 4.470 0.002 0.000 0.270 628 S C -0.991 173.188 174.600 -0.702 0.000 1.149 628 S CA -0.942 56.963 58.200 -0.492 0.000 0.837 628 S CB 2.667 65.710 63.200 -0.263 0.000 1.124 628 S HN -0.019 nan 8.310 nan 0.000 0.465 629 E N 0.218 119.825 120.200 -0.987 0.000 2.248 629 E HA 0.256 4.607 4.350 0.002 0.000 0.272 629 E C 0.567 177.058 176.600 -0.181 0.000 1.008 629 E CA -0.549 55.578 56.400 -0.455 0.000 0.856 629 E CB 1.162 30.653 29.700 -0.349 0.000 1.120 629 E HN 0.685 nan 8.360 nan 0.000 0.397 630 Q N 0.532 120.309 119.800 -0.037 0.000 2.112 630 Q HA -0.141 4.200 4.340 0.002 0.000 0.206 630 Q C 1.274 177.266 176.000 -0.013 0.000 0.987 630 Q CA 2.216 58.017 55.803 -0.002 0.000 0.858 630 Q CB -0.180 28.582 28.738 0.040 0.000 0.905 630 Q HN 0.612 nan 8.270 nan 0.000 0.420 631 T N -4.911 109.654 114.554 0.018 0.000 3.339 631 T HA 0.511 4.862 4.350 0.002 0.000 0.292 631 T C 0.811 175.433 174.700 -0.129 0.000 1.012 631 T CA 0.288 62.382 62.100 -0.009 0.000 0.937 631 T CB 0.765 69.674 68.868 0.068 0.000 1.164 631 T HN 0.364 nan 8.240 nan 0.000 0.509 632 G N 1.247 109.951 108.800 -0.160 0.000 2.141 632 G HA2 -0.228 3.733 3.960 0.002 0.000 0.242 632 G HA3 -0.228 3.733 3.960 0.002 0.000 0.242 632 G C -0.083 174.648 174.900 -0.283 0.000 0.982 632 G CA -0.002 44.954 45.100 -0.239 0.000 0.662 632 G HN 0.767 nan 8.290 nan 0.000 0.527 633 H N -0.629 118.372 119.070 -0.115 0.000 2.581 633 H HA 0.516 5.073 4.556 0.002 0.000 0.369 633 H C 1.474 176.776 175.328 -0.043 0.000 1.351 633 H CA 0.747 56.743 56.048 -0.088 0.000 1.434 633 H CB 0.747 30.474 29.762 -0.057 0.000 1.558 633 H HN 0.125 nan 8.280 nan 0.000 0.608 634 K N 0.141 120.498 120.400 -0.072 0.000 2.262 634 K HA 0.003 4.325 4.320 0.002 0.000 0.200 634 K C -0.546 176.054 176.600 0.000 0.000 1.049 634 K CA 0.621 56.800 56.287 -0.180 0.000 0.979 634 K CB 0.389 32.501 32.500 -0.646 0.000 0.773 634 K HN 0.399 nan 8.250 nan 0.000 0.474 635 Y N -0.225 120.279 120.300 0.341 0.000 2.528 635 Y HA 0.583 5.134 4.550 0.002 0.000 0.335 635 Y C -0.124 175.710 175.900 -0.110 0.000 1.093 635 Y CA -1.614 56.496 58.100 0.016 0.000 1.134 635 Y CB 1.550 39.991 38.460 -0.031 0.000 1.253 635 Y HN -0.116 nan 8.280 nan 0.000 0.478 636 A N 0.884 123.440 122.820 -0.441 0.000 2.350 636 A HA 0.948 5.270 4.320 0.002 0.000 0.324 636 A C -1.136 175.957 177.584 -0.819 0.000 1.118 636 A CA -0.452 51.297 52.037 -0.480 0.000 0.783 636 A CB 0.828 19.462 19.000 -0.609 0.000 1.236 636 A HN 0.972 nan 8.150 nan 0.000 0.457 637 A N 1.193 123.678 122.820 -0.559 0.000 2.449 637 A HA 0.734 5.055 4.320 0.002 0.000 0.302 637 A C -1.321 176.176 177.584 -0.145 0.000 1.048 637 A CA -0.468 51.260 52.037 -0.515 0.000 0.708 637 A CB 1.600 20.189 19.000 -0.684 0.000 1.274 637 A HN 1.387 nan 8.150 nan 0.000 0.410 638 V N 1.704 121.670 119.914 0.087 0.000 2.623 638 V HA 0.546 4.667 4.120 0.002 0.000 0.304 638 V C 0.946 177.166 176.094 0.211 0.000 1.054 638 V CA 0.138 62.562 62.300 0.206 0.000 0.882 638 V CB 1.342 33.447 31.823 0.470 0.000 1.002 638 V HN 1.340 nan 8.190 nan 0.000 0.424 639 A N 3.371 126.224 122.820 0.056 0.000 1.898 639 A HA 0.233 4.555 4.320 0.002 0.000 0.214 639 A C 0.721 178.345 177.584 0.067 0.000 1.183 639 A CA 1.114 53.209 52.037 0.098 0.000 0.622 639 A CB 0.121 19.127 19.000 0.010 0.000 0.824 639 A HN 0.697 nan 8.150 nan 0.000 0.444 640 E N -1.288 118.912 120.200 -0.001 0.000 2.352 640 E HA 0.567 4.919 4.350 0.002 0.000 0.280 640 E C -1.857 174.748 176.600 0.007 0.000 0.930 640 E CA -0.294 56.108 56.400 0.004 0.000 0.765 640 E CB 1.629 31.310 29.700 -0.031 0.000 1.219 640 E HN 0.254 nan 8.360 nan 0.000 0.434 641 L N 1.823 123.071 121.223 0.041 0.000 2.381 641 L HA 0.490 4.831 4.340 0.002 0.000 0.274 641 L C -0.024 176.870 176.870 0.039 0.000 0.988 641 L CA -0.633 54.242 54.840 0.058 0.000 0.824 641 L CB 1.772 43.885 42.059 0.090 0.000 1.263 641 L HN 0.256 nan 8.230 nan 0.000 0.410 642 E N 2.481 122.703 120.200 0.037 0.000 2.277 642 E HA 0.575 4.927 4.350 0.002 0.000 0.266 642 E C -1.313 175.315 176.600 0.046 0.000 0.901 642 E CA -0.787 55.629 56.400 0.027 0.000 0.782 642 E CB 3.518 33.222 29.700 0.008 0.000 1.228 642 E HN 0.161 nan 8.360 nan 0.000 0.424 643 V N 1.924 121.859 119.914 0.035 0.000 2.448 643 V HA 0.168 4.289 4.120 0.002 0.000 0.295 643 V C -0.168 175.936 176.094 0.017 0.000 1.025 643 V CA -0.754 61.578 62.300 0.053 0.000 0.859 643 V CB 1.472 33.330 31.823 0.059 0.000 0.988 643 V HN 0.539 nan 8.190 nan 0.000 0.431 644 E N 3.537 123.740 120.200 0.005 0.000 2.217 644 E HA 0.575 4.927 4.350 0.002 0.000 0.279 644 E C 0.402 176.984 176.600 -0.030 0.000 1.068 644 E CA 0.040 56.423 56.400 -0.029 0.000 0.882 644 E CB 1.299 30.958 29.700 -0.068 0.000 1.039 644 E HN 0.914 nan 8.360 nan 0.000 0.418 645 G N 2.274 111.062 108.800 -0.019 0.000 2.441 645 G HA2 0.114 4.075 3.960 0.002 0.000 0.294 645 G HA3 0.114 4.075 3.960 0.002 0.000 0.294 645 G C -1.689 173.211 174.900 -0.000 0.000 1.393 645 G CA -0.853 44.246 45.100 -0.001 0.000 0.796 645 G HN 0.424 nan 8.290 nan 0.000 0.494 646 Q N 0.458 120.282 119.800 0.040 0.000 2.303 646 Q HA 0.473 4.815 4.340 0.002 0.000 0.257 646 Q C 0.485 176.546 176.000 0.102 0.000 0.941 646 Q CA -0.551 55.285 55.803 0.054 0.000 0.931 646 Q CB 0.919 29.694 28.738 0.062 0.000 1.215 646 Q HN 0.513 nan 8.270 nan 0.000 0.437 647 R N 0.000 120.534 120.500 0.057 0.000 2.786 647 R HA 0.000 4.341 4.340 0.002 0.000 0.208 647 R CA 0.000 56.154 56.100 0.090 0.000 0.921 647 R CB 0.000 30.317 30.300 0.029 0.000 0.687 647 R HN 0.000 nan 8.270 nan 0.000 0.535