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 3bf0_1_B DATA FIRST_RESID 56 DATA SEQUENCE RGALLLDISG VIVDKPDXXX XXXXXXXXXX XXXXXXXQEN SLFDIVNTIR DATA SEQUENCE QAKDDRNITG IVMDLKNFAG GDQPSMQYIG KALKEFRDSG KPVYAVGENY DATA SEQUENCE SQGQYYLASF ANKIWLSPQG VVDLHGFATN GLYYKSLLDK LKVSTHVFRV DATA SEQUENCE GTYKSAVEPF IRDDMSPAAR EADSRWIGEL WQNYLNTVAA NRQIPAEQVF DATA SEQUENCE PGAQGLLEGL TKTGGDTAKY ALENKLVDAL ASSAEIEKAL TKEFGWSKTD DATA SEQUENCE KNYRAISYYD YALKTPADTG DSIGVVFANG AIMDGEETQG NVGGDTTAAQ DATA SEQUENCE IRDARLDPKV KAIVLRVNSP GGSVTASEVI RAELAAARAA GKPVVVSMGG DATA SEQUENCE MAASGGYWIS TPANYIVANP STLTGSIGIF GVITTVENSL DSIGVHTDGV DATA SEQUENCE STSPLADVSI TRALPPEAQL MMQLSIENGY KRFITLVADA RHSTPEQIDK DATA SEQUENCE IAQGHVWTGQ DAKANGLVDS LGDFDDAVAK AAELAKVKQW HLEY 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.360 176.300 0.100 0.000 0.893 56 R CA 0.000 56.156 56.100 0.092 0.000 0.921 56 R CB 0.000 30.346 30.300 0.077 0.000 0.687 57 G N 1.154 110.045 108.800 0.151 0.000 2.746 57 G HA2 0.031 3.985 3.960 -0.010 0.000 0.685 57 G HA3 0.031 3.985 3.960 -0.010 0.000 0.685 57 G C -0.129 174.810 174.900 0.065 0.000 1.350 57 G CA -0.573 44.625 45.100 0.163 0.000 0.837 57 G HN 0.449 nan 8.290 nan 0.000 0.564 58 A N -0.391 122.319 122.820 -0.182 0.000 2.587 58 A HA 0.447 4.761 4.320 -0.010 0.000 0.233 58 A C 0.701 178.144 177.584 -0.236 0.000 1.049 58 A CA 0.921 52.687 52.037 -0.452 0.000 0.754 58 A CB 0.491 18.857 19.000 -1.057 0.000 0.977 58 A HN 2.217 nan 8.150 nan 0.000 0.509 59 L N 3.273 124.353 121.223 -0.238 0.000 2.315 59 L HA 0.456 4.790 4.340 -0.010 0.000 0.283 59 L C -0.334 176.402 176.870 -0.223 0.000 1.089 59 L CA -0.389 54.282 54.840 -0.283 0.000 0.833 59 L CB 0.650 42.463 42.059 -0.409 0.000 1.170 59 L HN 0.616 nan 8.230 nan 0.000 0.442 60 L N 6.558 127.692 121.223 -0.147 0.000 2.260 60 L HA 0.386 4.720 4.340 -0.010 0.000 0.289 60 L C -0.753 176.075 176.870 -0.070 0.000 1.057 60 L CA 0.105 54.893 54.840 -0.087 0.000 0.811 60 L CB 0.521 42.556 42.059 -0.040 0.000 1.184 60 L HN 0.576 nan 8.230 nan 0.000 0.429 61 L N 6.010 127.168 121.223 -0.109 0.000 2.358 61 L HA 0.279 4.613 4.340 -0.010 0.000 0.274 61 L C -0.208 176.617 176.870 -0.074 0.000 1.136 61 L CA -0.337 54.412 54.840 -0.151 0.000 0.970 61 L CB -0.065 41.838 42.059 -0.260 0.000 1.314 61 L HN 0.670 nan 8.230 nan 0.000 0.427 62 D N 2.814 123.229 120.400 0.025 0.000 3.179 62 D HA 0.095 4.729 4.640 -0.010 0.000 0.267 62 D C 0.456 176.898 176.300 0.237 0.000 1.348 62 D CA -0.547 53.525 54.000 0.119 0.000 0.897 62 D CB 0.320 41.209 40.800 0.148 0.000 1.062 62 D HN 0.097 nan 8.370 nan 0.000 0.494 63 I N 0.872 121.493 120.570 0.086 0.000 2.821 63 I HA -0.066 4.098 4.170 -0.010 0.000 0.294 63 I C 0.609 176.927 176.117 0.336 0.000 1.210 63 I CA 0.557 61.950 61.300 0.155 0.000 1.430 63 I CB 0.080 38.033 38.000 -0.079 0.000 1.356 63 I HN 0.104 nan 8.210 nan 0.000 0.563 64 S N 3.984 119.951 115.700 0.445 0.000 2.552 64 S HA 0.754 5.218 4.470 -0.010 0.000 0.314 64 S C 0.310 175.044 174.600 0.222 0.000 1.099 64 S CA 0.355 58.716 58.200 0.268 0.000 1.070 64 S CB 1.326 64.600 63.200 0.123 0.000 0.998 64 S HN 1.148 nan 8.310 nan 0.000 0.474 65 G N 2.445 111.346 108.800 0.167 0.000 2.501 65 G HA2 -0.081 3.873 3.960 -0.010 0.000 0.213 65 G HA3 -0.081 3.873 3.960 -0.010 0.000 0.213 65 G C -0.625 174.287 174.900 0.020 0.000 1.158 65 G CA -0.207 44.940 45.100 0.079 0.000 1.079 65 G HN 1.734 nan 8.290 nan 0.000 0.586 66 V N -1.508 118.413 119.914 0.012 0.000 3.001 66 V HA 0.860 4.974 4.120 -0.010 0.000 0.314 66 V C 0.268 176.388 176.094 0.044 0.000 1.099 66 V CA -1.461 60.802 62.300 -0.061 0.000 0.989 66 V CB 1.850 33.623 31.823 -0.083 0.000 1.040 66 V HN 1.054 nan 8.190 nan 0.000 0.434 67 I N 3.845 124.445 120.570 0.050 0.000 2.396 67 I HA 0.703 4.867 4.170 -0.010 0.000 0.292 67 I C 0.268 176.381 176.117 -0.007 0.000 0.999 67 I CA -0.279 61.054 61.300 0.055 0.000 1.310 67 I CB 1.075 39.130 38.000 0.092 0.000 1.404 67 I HN 0.851 nan 8.210 nan 0.000 0.496 68 V N 2.068 121.964 119.914 -0.031 0.000 3.181 68 V HA 0.584 4.698 4.120 -0.010 0.000 0.308 68 V C 0.209 176.246 176.094 -0.094 0.000 1.214 68 V CA -0.675 61.595 62.300 -0.050 0.000 1.053 68 V CB 2.177 33.977 31.823 -0.038 0.000 1.069 68 V HN 0.548 nan 8.190 nan 0.000 0.441 69 D N 1.120 121.471 120.400 -0.081 0.000 2.123 69 D HA 0.202 4.836 4.640 -0.010 0.000 0.200 69 D C 0.929 177.108 176.300 -0.201 0.000 0.976 69 D CA 2.362 56.328 54.000 -0.058 0.000 0.831 69 D CB 0.024 40.897 40.800 0.122 0.000 0.974 69 D HN 1.003 nan 8.370 nan 0.000 0.469 70 K N 0.858 121.090 120.400 -0.281 0.000 2.535 70 K HA 0.555 4.869 4.320 -0.010 0.000 0.250 70 K C -2.987 173.513 176.600 -0.168 0.000 0.948 70 K CA -1.617 54.442 56.287 -0.380 0.000 0.796 70 K CB 1.398 33.478 32.500 -0.699 0.000 1.216 70 K HN -0.151 nan 8.250 nan 0.000 0.432 71 P HA 0.400 nan 4.420 nan 0.000 0.282 71 P C -0.073 177.205 177.300 -0.036 0.000 1.262 71 P CA 0.057 63.132 63.100 -0.041 0.000 0.773 71 P CB 0.974 32.674 31.700 -0.001 0.000 0.879 94 E N 1.636 121.871 120.200 0.058 0.000 2.113 94 E HA 0.415 4.759 4.350 -0.010 0.000 0.273 94 E C -1.108 175.554 176.600 0.103 0.000 0.924 94 E CA -0.568 55.867 56.400 0.058 0.000 0.764 94 E CB 1.024 30.740 29.700 0.027 0.000 1.104 94 E HN 0.222 nan 8.360 nan 0.000 0.406 95 N N 1.783 120.550 118.700 0.113 0.000 2.372 95 N HA 0.086 4.820 4.740 -0.010 0.000 0.291 95 N C -0.632 174.917 175.510 0.064 0.000 1.024 95 N CA -0.378 52.757 53.050 0.141 0.000 0.873 95 N CB 1.994 40.578 38.487 0.160 0.000 1.206 95 N HN 0.305 nan 8.380 nan 0.000 0.486 96 S N 1.775 117.519 115.700 0.074 0.000 2.533 96 S HA 0.005 4.469 4.470 -0.010 0.000 0.282 96 S C 1.404 175.982 174.600 -0.036 0.000 1.304 96 S CA -0.627 57.590 58.200 0.028 0.000 1.063 96 S CB 0.341 63.596 63.200 0.091 0.000 0.881 96 S HN 0.506 nan 8.310 nan 0.000 0.493 97 L N 5.866 126.974 121.223 -0.192 0.000 2.083 97 L HA 0.076 4.410 4.340 -0.010 0.000 0.209 97 L C 1.444 178.127 176.870 -0.313 0.000 1.083 97 L CA 2.016 56.653 54.840 -0.338 0.000 0.752 97 L CB -0.931 40.772 42.059 -0.593 0.000 0.899 97 L HN 0.800 nan 8.230 nan 0.000 0.433 98 F N -0.299 119.693 119.950 0.070 0.000 2.187 98 F HA -0.052 4.469 4.527 -0.010 0.000 0.295 98 F C 2.315 178.173 175.800 0.096 0.000 1.091 98 F CA 0.963 59.021 58.000 0.096 0.000 1.308 98 F CB -0.988 38.051 39.000 0.064 0.000 1.030 98 F HN 0.089 nan 8.300 nan 0.000 0.487 99 D N 0.785 121.337 120.400 0.253 0.000 2.104 99 D HA -0.176 4.458 4.640 -0.010 0.000 0.194 99 D C 2.444 178.875 176.300 0.219 0.000 0.994 99 D CA 1.403 55.541 54.000 0.230 0.000 0.830 99 D CB -0.514 40.425 40.800 0.231 0.000 0.959 99 D HN 0.226 nan 8.370 nan 0.000 0.452 100 I N 0.511 121.134 120.570 0.088 0.000 2.091 100 I HA -0.276 3.888 4.170 -0.010 0.000 0.239 100 I C 2.568 178.633 176.117 -0.086 0.000 1.061 100 I CA 0.828 62.066 61.300 -0.105 0.000 1.317 100 I CB -0.443 37.376 38.000 -0.302 0.000 1.031 100 I HN -0.106 nan 8.210 nan 0.000 0.401 101 V N 1.325 121.175 119.914 -0.107 0.000 2.287 101 V HA -0.296 3.818 4.120 -0.010 0.000 0.248 101 V C 2.044 178.132 176.094 -0.010 0.000 1.053 101 V CA 2.147 64.351 62.300 -0.160 0.000 1.027 101 V CB -0.857 30.768 31.823 -0.329 0.000 0.646 101 V HN 0.466 nan 8.190 nan 0.000 0.447 102 N N -0.255 118.508 118.700 0.106 0.000 2.453 102 N HA -0.097 4.637 4.740 -0.010 0.000 0.183 102 N C 1.723 177.320 175.510 0.144 0.000 1.041 102 N CA 1.516 54.654 53.050 0.146 0.000 0.900 102 N CB -0.284 38.321 38.487 0.196 0.000 0.961 102 N HN 0.517 nan 8.380 nan 0.000 0.443 103 T N 0.690 115.335 114.554 0.151 0.000 2.976 103 T HA 0.206 4.550 4.350 -0.010 0.000 0.257 103 T C 2.082 176.858 174.700 0.127 0.000 1.051 103 T CA 0.111 62.339 62.100 0.213 0.000 1.141 103 T CB 0.163 69.225 68.868 0.323 0.000 0.881 103 T HN 0.110 nan 8.240 nan 0.000 0.461 104 I N 1.317 121.895 120.570 0.013 0.000 2.163 104 I HA -0.208 3.956 4.170 -0.010 0.000 0.243 104 I C 2.749 178.924 176.117 0.096 0.000 1.085 104 I CA 1.430 62.697 61.300 -0.055 0.000 1.347 104 I CB -0.366 37.538 38.000 -0.160 0.000 1.044 104 I HN 0.127 nan 8.210 nan 0.000 0.408 105 R N 0.317 120.870 120.500 0.090 0.000 2.096 105 R HA -0.226 4.108 4.340 -0.010 0.000 0.235 105 R C 2.312 178.699 176.300 0.146 0.000 1.127 105 R CA 1.442 57.613 56.100 0.119 0.000 0.968 105 R CB -0.446 29.908 30.300 0.090 0.000 0.861 105 R HN 0.480 nan 8.270 nan 0.000 0.440 106 Q N 0.589 120.487 119.800 0.164 0.000 2.084 106 Q HA -0.137 4.197 4.340 -0.010 0.000 0.202 106 Q C 1.993 178.137 176.000 0.240 0.000 0.978 106 Q CA 1.650 57.568 55.803 0.192 0.000 0.844 106 Q CB -0.045 28.827 28.738 0.222 0.000 0.898 106 Q HN 0.396 nan 8.270 nan 0.000 0.426 107 A N 1.089 124.058 122.820 0.249 0.000 1.968 107 A HA -0.164 4.150 4.320 -0.010 0.000 0.217 107 A C 1.974 179.753 177.584 0.325 0.000 1.169 107 A CA 1.363 53.540 52.037 0.233 0.000 0.638 107 A CB -0.491 18.520 19.000 0.019 0.000 0.812 107 A HN 0.422 nan 8.150 nan 0.000 0.446 108 K N -0.423 120.183 120.400 0.343 0.000 2.113 108 K HA -0.224 4.090 4.320 -0.010 0.000 0.208 108 K C 0.275 176.865 176.600 -0.017 0.000 1.047 108 K CA 1.963 58.310 56.287 0.101 0.000 0.928 108 K CB -0.109 32.465 32.500 0.123 0.000 0.716 108 K HN 0.333 nan 8.250 nan 0.000 0.446 109 D N 0.187 120.623 120.400 0.060 0.000 2.433 109 D HA 0.014 4.648 4.640 -0.010 0.000 0.211 109 D C -0.641 175.696 176.300 0.061 0.000 1.114 109 D CA 0.103 54.126 54.000 0.038 0.000 0.837 109 D CB 0.292 41.119 40.800 0.045 0.000 0.984 109 D HN 0.206 nan 8.370 nan 0.000 0.505 110 D N 1.346 121.808 120.400 0.104 0.000 2.313 110 D HA 0.008 4.642 4.640 -0.010 0.000 0.239 110 D C 1.475 177.834 176.300 0.098 0.000 1.142 110 D CA -0.364 53.709 54.000 0.122 0.000 0.847 110 D CB 0.993 41.920 40.800 0.212 0.000 1.082 110 D HN -0.154 nan 8.370 nan 0.000 0.480 111 R N 3.824 124.368 120.500 0.073 0.000 2.316 111 R HA -0.038 4.296 4.340 -0.010 0.000 0.202 111 R C 0.142 176.490 176.300 0.081 0.000 1.029 111 R CA 0.451 56.588 56.100 0.061 0.000 1.018 111 R CB -0.510 29.815 30.300 0.041 0.000 0.888 111 R HN 0.298 nan 8.270 nan 0.000 0.471 112 N N 0.676 119.437 118.700 0.102 0.000 2.396 112 N HA -0.031 4.703 4.740 -0.010 0.000 0.180 112 N C -0.141 175.445 175.510 0.126 0.000 1.028 112 N CA 0.641 53.760 53.050 0.114 0.000 0.893 112 N CB 0.056 38.621 38.487 0.130 0.000 0.967 112 N HN 0.186 nan 8.380 nan 0.000 0.440 113 I N 0.504 121.153 120.570 0.131 0.000 2.330 113 I HA 0.044 4.208 4.170 -0.010 0.000 0.289 113 I C 1.282 177.511 176.117 0.186 0.000 1.001 113 I CA -0.149 61.230 61.300 0.132 0.000 1.193 113 I CB 1.591 39.640 38.000 0.082 0.000 1.345 113 I HN -0.054 nan 8.210 nan 0.000 0.461 114 T N 1.551 116.252 114.554 0.246 0.000 3.086 114 T HA 0.596 4.940 4.350 -0.010 0.000 0.250 114 T C 0.577 175.536 174.700 0.431 0.000 1.074 114 T CA 0.200 62.469 62.100 0.282 0.000 0.988 114 T CB -0.169 68.858 68.868 0.265 0.000 0.988 114 T HN 0.745 nan 8.240 nan 0.000 0.530 115 G N 0.187 109.307 108.800 0.533 0.000 2.328 115 G HA2 0.497 4.451 3.960 -0.010 0.000 0.295 115 G HA3 0.497 4.451 3.960 -0.010 0.000 0.295 115 G C -2.196 172.879 174.900 0.291 0.000 1.413 115 G CA -1.030 44.473 45.100 0.672 0.000 0.817 115 G HN 0.316 nan 8.290 nan 0.000 0.546 116 I N 0.018 120.692 120.570 0.174 0.000 2.545 116 I HA 0.545 4.709 4.170 -0.010 0.000 0.292 116 I C -0.475 175.628 176.117 -0.023 0.000 1.040 116 I CA -1.157 60.052 61.300 -0.152 0.000 1.068 116 I CB 2.461 40.172 38.000 -0.481 0.000 1.251 116 I HN 0.292 nan 8.210 nan 0.000 0.424 117 V N 6.532 126.381 119.914 -0.110 0.000 2.448 117 V HA 0.440 4.554 4.120 -0.010 0.000 0.295 117 V C -0.067 176.003 176.094 -0.040 0.000 1.025 117 V CA -0.547 61.738 62.300 -0.025 0.000 0.859 117 V CB 1.614 33.418 31.823 -0.031 0.000 0.988 117 V HN 0.639 nan 8.190 nan 0.000 0.431 118 M N 4.256 123.847 119.600 -0.015 0.000 2.080 118 M HA 0.385 4.859 4.480 -0.010 0.000 0.350 118 M C -0.813 175.513 176.300 0.044 0.000 1.173 118 M CA -0.201 55.082 55.300 -0.029 0.000 1.052 118 M CB 1.004 33.574 32.600 -0.049 0.000 1.577 118 M HN 0.644 nan 8.290 nan 0.000 0.455 119 D N 5.228 125.649 120.400 0.035 0.000 2.464 119 D HA 0.307 4.941 4.640 -0.010 0.000 0.243 119 D C -0.562 175.778 176.300 0.067 0.000 1.104 119 D CA -0.250 53.794 54.000 0.073 0.000 0.883 119 D CB 0.625 41.475 40.800 0.084 0.000 1.050 119 D HN 0.591 nan 8.370 nan 0.000 0.524 120 L N 4.294 125.570 121.223 0.089 0.000 3.062 120 L HA 0.199 4.533 4.340 -0.010 0.000 0.255 120 L C 2.150 179.132 176.870 0.187 0.000 1.274 120 L CA -0.363 54.552 54.840 0.125 0.000 1.047 120 L CB 0.102 42.216 42.059 0.091 0.000 1.402 120 L HN 0.321 nan 8.230 nan 0.000 0.550 121 K N -0.580 119.892 120.400 0.120 0.000 2.147 121 K HA -0.148 4.166 4.320 -0.010 0.000 0.205 121 K C 0.729 177.405 176.600 0.128 0.000 1.049 121 K CA 1.640 57.985 56.287 0.097 0.000 0.936 121 K CB -0.149 32.384 32.500 0.056 0.000 0.722 121 K HN 0.434 nan 8.250 nan 0.000 0.446 122 N N -0.124 118.669 118.700 0.156 0.000 2.251 122 N HA 0.086 4.820 4.740 -0.010 0.000 0.217 122 N C -1.166 174.467 175.510 0.205 0.000 1.124 122 N CA -0.543 52.595 53.050 0.146 0.000 0.843 122 N CB 0.244 38.801 38.487 0.116 0.000 1.024 122 N HN 0.073 nan 8.380 nan 0.000 0.501 123 F N 1.522 121.519 119.950 0.079 0.000 2.391 123 F HA 0.447 4.969 4.527 -0.009 0.000 0.359 123 F C 0.824 176.675 175.800 0.085 0.000 1.122 123 F CA -0.966 57.083 58.000 0.082 0.000 1.120 123 F CB 0.819 39.872 39.000 0.088 0.000 1.142 123 F HN -0.088 nan 8.300 nan 0.000 0.483 124 A N 4.603 127.181 122.820 -0.404 0.000 2.275 124 A HA 0.576 4.890 4.320 -0.010 0.000 0.212 124 A C 1.097 178.368 177.584 -0.521 0.000 1.201 124 A CA 0.535 52.372 52.037 -0.333 0.000 0.843 124 A CB -1.234 17.668 19.000 -0.163 0.000 0.873 124 A HN 1.639 nan 8.150 nan 0.000 0.492 125 G N -2.673 105.399 108.800 -1.214 0.000 2.566 125 G HA2 0.477 4.431 3.960 -0.010 0.000 0.599 125 G HA3 0.477 4.431 3.960 -0.010 0.000 0.599 125 G C -0.033 174.597 174.900 -0.451 0.000 1.292 125 G CA -0.494 44.112 45.100 -0.823 0.000 0.922 125 G HN 1.796 nan 8.290 nan 0.000 0.514 126 G N -1.064 107.665 108.800 -0.117 0.000 2.600 126 G HA2 0.776 4.730 3.960 -0.010 0.000 0.293 126 G HA3 0.776 4.730 3.960 -0.010 0.000 0.293 126 G C -0.905 173.987 174.900 -0.014 0.000 1.408 126 G CA 0.647 45.732 45.100 -0.025 0.000 0.782 126 G HN 1.610 nan 8.290 nan 0.000 0.482 127 D N -0.875 119.514 120.400 -0.018 0.000 2.344 127 D HA 0.244 4.878 4.640 -0.010 0.000 0.244 127 D C 1.334 177.615 176.300 -0.031 0.000 1.134 127 D CA -0.394 53.587 54.000 -0.031 0.000 0.930 127 D CB 1.453 42.237 40.800 -0.027 0.000 1.175 127 D HN 0.529 nan 8.370 nan 0.000 0.437 128 Q N 0.816 120.586 119.800 -0.050 0.000 2.077 128 Q HA -0.156 4.178 4.340 -0.010 0.000 0.206 128 Q C -0.764 175.233 176.000 -0.005 0.000 0.989 128 Q CA 1.771 57.516 55.803 -0.096 0.000 0.853 128 Q CB -0.927 27.814 28.738 0.006 0.000 0.907 128 Q HN 0.465 nan 8.270 nan 0.000 0.418 129 P HA -0.114 nan 4.420 nan 0.000 0.217 129 P C 0.905 178.255 177.300 0.083 0.000 1.148 129 P CA 1.670 64.815 63.100 0.075 0.000 0.828 129 P CB 0.024 31.757 31.700 0.054 0.000 0.783 130 S N -1.536 114.196 115.700 0.053 0.000 2.377 130 S HA -0.002 4.462 4.470 -0.010 0.000 0.223 130 S C 1.883 176.540 174.600 0.096 0.000 1.030 130 S CA 1.037 59.275 58.200 0.062 0.000 0.970 130 S CB -0.746 62.456 63.200 0.005 0.000 0.830 130 S HN 0.136 nan 8.310 nan 0.000 0.473 131 M N 1.316 120.973 119.600 0.095 0.000 2.132 131 M HA -0.158 4.316 4.480 -0.010 0.000 0.263 131 M C 2.534 178.953 176.300 0.199 0.000 1.065 131 M CA 1.362 56.757 55.300 0.158 0.000 1.122 131 M CB -0.421 32.295 32.600 0.194 0.000 1.365 131 M HN 0.320 nan 8.290 nan 0.000 0.411 132 Q N -0.387 119.595 119.800 0.302 0.000 2.152 132 Q HA -0.262 4.072 4.340 -0.010 0.000 0.206 132 Q C 1.938 177.980 176.000 0.071 0.000 0.985 132 Q CA 1.828 57.777 55.803 0.244 0.000 0.863 132 Q CB -0.210 28.720 28.738 0.320 0.000 0.904 132 Q HN 0.525 nan 8.270 nan 0.000 0.422 133 Y N 0.444 120.723 120.300 -0.035 0.000 2.200 133 Y HA -0.166 4.378 4.550 -0.010 0.000 0.290 133 Y C 1.722 177.544 175.900 -0.131 0.000 1.137 133 Y CA 1.365 59.437 58.100 -0.046 0.000 1.163 133 Y CB -0.247 38.205 38.460 -0.013 0.000 0.988 133 Y HN 0.133 nan 8.280 nan 0.000 0.518 134 I N -0.520 119.916 120.570 -0.223 0.000 2.252 134 I HA -0.222 3.942 4.170 -0.010 0.000 0.245 134 I C 2.677 178.499 176.117 -0.491 0.000 1.102 134 I CA 1.380 62.463 61.300 -0.361 0.000 1.385 134 I CB -0.960 36.874 38.000 -0.277 0.000 1.064 134 I HN 0.290 nan 8.210 nan 0.000 0.414 135 G N 0.666 109.006 108.800 -0.767 0.000 2.469 135 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.219 135 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.219 135 G C 1.725 176.126 174.900 -0.832 0.000 1.150 135 G CA 0.848 44.957 45.100 -1.652 0.000 0.763 135 G HN 0.269 nan 8.290 nan 0.000 0.561 136 K N 0.657 120.802 120.400 -0.424 0.000 2.032 136 K HA -0.053 4.261 4.320 -0.010 0.000 0.209 136 K C 2.807 179.332 176.600 -0.125 0.000 1.048 136 K CA 1.373 57.577 56.287 -0.140 0.000 0.927 136 K CB -0.343 32.158 32.500 0.002 0.000 0.712 136 K HN 0.240 nan 8.250 nan 0.000 0.441 137 A N 0.946 123.642 122.820 -0.207 0.000 1.969 137 A HA -0.109 4.205 4.320 -0.010 0.000 0.218 137 A C 1.963 179.503 177.584 -0.074 0.000 1.169 137 A CA 0.867 52.820 52.037 -0.141 0.000 0.635 137 A CB -0.277 18.598 19.000 -0.209 0.000 0.810 137 A HN 0.224 nan 8.150 nan 0.000 0.445 138 L N 0.109 121.242 121.223 -0.150 0.000 2.027 138 L HA -0.111 4.223 4.340 -0.010 0.000 0.206 138 L C 2.348 179.245 176.870 0.046 0.000 1.074 138 L CA 1.756 56.547 54.840 -0.082 0.000 0.745 138 L CB -0.932 41.024 42.059 -0.171 0.000 0.898 138 L HN 0.351 nan 8.230 nan 0.000 0.433 139 K N -0.224 120.194 120.400 0.030 0.000 2.032 139 K HA -0.203 4.111 4.320 -0.010 0.000 0.209 139 K C 1.913 178.547 176.600 0.057 0.000 1.048 139 K CA 1.591 57.920 56.287 0.069 0.000 0.927 139 K CB -0.153 32.401 32.500 0.091 0.000 0.712 139 K HN 0.445 nan 8.250 nan 0.000 0.441 140 E N 0.244 120.473 120.200 0.048 0.000 2.058 140 E HA -0.212 4.132 4.350 -0.010 0.000 0.194 140 E C 1.883 178.520 176.600 0.061 0.000 0.997 140 E CA 1.283 57.710 56.400 0.045 0.000 0.801 140 E CB -0.290 29.436 29.700 0.043 0.000 0.746 140 E HN 0.221 nan 8.360 nan 0.000 0.450 141 F N 1.614 121.538 119.950 -0.044 0.000 2.095 141 F HA -0.202 4.319 4.527 -0.010 0.000 0.298 141 F C 2.360 178.137 175.800 -0.038 0.000 1.104 141 F CA 1.596 59.572 58.000 -0.041 0.000 1.232 141 F CB 0.080 39.045 39.000 -0.058 0.000 0.987 141 F HN -0.202 nan 8.300 nan 0.000 0.475 142 R N 0.034 120.620 120.500 0.144 0.000 2.115 142 R HA -0.146 4.188 4.340 -0.010 0.000 0.230 142 R C 1.630 177.902 176.300 -0.047 0.000 1.111 142 R CA 1.527 57.653 56.100 0.043 0.000 0.976 142 R CB -0.388 29.938 30.300 0.044 0.000 0.870 142 R HN 0.287 nan 8.270 nan 0.000 0.445 143 D N -0.493 119.884 120.400 -0.039 0.000 2.312 143 D HA -0.088 4.546 4.640 -0.010 0.000 0.211 143 D C 1.571 177.822 176.300 -0.081 0.000 0.964 143 D CA 1.142 55.112 54.000 -0.049 0.000 0.877 143 D CB -0.016 40.770 40.800 -0.024 0.000 0.924 143 D HN 0.205 nan 8.370 nan 0.000 0.515 144 S N -0.813 114.805 115.700 -0.137 0.000 2.607 144 S HA 0.206 4.670 4.470 -0.010 0.000 0.224 144 S C 1.736 176.236 174.600 -0.167 0.000 0.969 144 S CA 0.569 58.673 58.200 -0.161 0.000 0.927 144 S CB 0.017 63.079 63.200 -0.229 0.000 0.772 144 S HN 0.281 nan 8.310 nan 0.000 0.533 145 G N 0.800 109.508 108.800 -0.154 0.000 2.157 145 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.248 145 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.248 145 G C -0.157 174.661 174.900 -0.136 0.000 0.979 145 G CA 0.096 45.124 45.100 -0.121 0.000 0.650 145 G HN 0.598 nan 8.290 nan 0.000 0.529 146 K N 1.552 121.810 120.400 -0.236 0.000 2.172 146 K HA 0.498 4.812 4.320 -0.010 0.000 0.276 146 K C -2.285 174.332 176.600 0.028 0.000 1.013 146 K CA -1.780 54.410 56.287 -0.161 0.000 0.913 146 K CB 1.826 34.083 32.500 -0.405 0.000 1.055 146 K HN 0.106 nan 8.250 nan 0.000 0.461 147 P HA 0.139 nan 4.420 nan 0.000 0.276 147 P C -0.783 176.582 177.300 0.108 0.000 1.244 147 P CA -0.518 62.582 63.100 0.000 0.000 0.801 147 P CB 0.875 32.475 31.700 -0.167 0.000 1.006 148 V N 2.816 122.652 119.914 -0.131 0.000 2.407 148 V HA 0.307 4.421 4.120 -0.010 0.000 0.291 148 V C -0.680 175.211 176.094 -0.337 0.000 1.018 148 V CA -0.424 61.813 62.300 -0.106 0.000 0.842 148 V CB 0.568 32.351 31.823 -0.066 0.000 0.996 148 V HN 0.399 nan 8.190 nan 0.000 0.426 149 Y N 2.435 122.674 120.300 -0.102 0.000 2.387 149 Y HA 0.748 5.292 4.550 -0.010 0.000 0.336 149 Y C 0.489 176.270 175.900 -0.198 0.000 1.067 149 Y CA -0.721 57.228 58.100 -0.251 0.000 1.114 149 Y CB 1.899 40.157 38.460 -0.336 0.000 1.208 149 Y HN 0.653 nan 8.280 nan 0.000 0.458 150 A N 2.747 125.524 122.820 -0.071 0.000 2.273 150 A HA 0.706 5.020 4.320 -0.010 0.000 0.315 150 A C -0.988 176.701 177.584 0.176 0.000 1.256 150 A CA -0.668 51.404 52.037 0.059 0.000 0.851 150 A CB 0.100 19.122 19.000 0.037 0.000 1.172 150 A HN 0.693 nan 8.150 nan 0.000 0.508 151 V N 0.571 120.628 119.914 0.239 0.000 2.540 151 V HA 1.027 5.141 4.120 -0.010 0.000 0.302 151 V C 0.032 176.250 176.094 0.205 0.000 1.035 151 V CA 0.122 62.602 62.300 0.301 0.000 0.873 151 V CB 1.164 33.152 31.823 0.275 0.000 0.992 151 V HN 1.641 nan 8.190 nan 0.000 0.428 152 G N 2.708 111.576 108.800 0.113 0.000 2.632 152 G HA2 0.502 4.456 3.960 -0.010 0.000 0.292 152 G HA3 0.502 4.456 3.960 -0.010 0.000 0.292 152 G C -0.237 174.588 174.900 -0.124 0.000 1.465 152 G CA -0.328 44.667 45.100 -0.175 0.000 0.824 152 G HN 0.582 nan 8.290 nan 0.000 0.509 153 E N 0.078 120.222 120.200 -0.095 0.000 2.152 153 E HA -0.007 4.337 4.350 -0.010 0.000 0.192 153 E C 0.434 176.997 176.600 -0.062 0.000 0.983 153 E CA 0.897 57.278 56.400 -0.032 0.000 0.818 153 E CB 0.214 29.913 29.700 -0.003 0.000 0.758 153 E HN 0.436 nan 8.360 nan 0.000 0.467 154 N N -0.714 117.879 118.700 -0.179 0.000 2.494 154 N HA 0.257 4.991 4.740 -0.010 0.000 0.270 154 N C -1.462 173.880 175.510 -0.279 0.000 1.285 154 N CA -0.469 52.517 53.050 -0.107 0.000 0.812 154 N CB 1.606 40.094 38.487 0.002 0.000 1.557 154 N HN -0.114 nan 8.380 nan 0.000 0.487 155 Y N 0.391 120.788 120.300 0.162 0.000 2.326 155 Y HA 0.228 4.772 4.550 -0.010 0.000 0.329 155 Y C 0.885 176.910 175.900 0.209 0.000 0.973 155 Y CA -0.720 57.508 58.100 0.213 0.000 1.162 155 Y CB 1.454 40.081 38.460 0.278 0.000 1.147 155 Y HN 0.459 nan 8.280 nan 0.000 0.456 156 S N 1.680 117.595 115.700 0.359 0.000 2.589 156 S HA 0.000 4.464 4.470 -0.010 0.000 0.265 156 S C 1.243 176.083 174.600 0.400 0.000 1.342 156 S CA -0.310 58.084 58.200 0.324 0.000 1.005 156 S CB 1.364 64.725 63.200 0.268 0.000 0.909 156 S HN 0.913 nan 8.310 nan 0.000 0.555 157 Q N 1.820 121.819 119.800 0.332 0.000 2.096 157 Q HA -0.077 4.257 4.340 -0.010 0.000 0.204 157 Q C 2.123 178.424 176.000 0.501 0.000 0.982 157 Q CA 1.918 57.917 55.803 0.327 0.000 0.850 157 Q CB -1.143 27.605 28.738 0.016 0.000 0.901 157 Q HN 1.008 nan 8.270 nan 0.000 0.422 158 G N -0.035 109.014 108.800 0.415 0.000 2.422 158 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.218 158 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.218 158 G C 1.191 176.445 174.900 0.590 0.000 1.146 158 G CA 0.764 46.135 45.100 0.451 0.000 0.769 158 G HN 0.390 nan 8.290 nan 0.000 0.547 159 Q N -1.289 118.856 119.800 0.576 0.000 2.123 159 Q HA -0.054 4.280 4.340 -0.010 0.000 0.199 159 Q C 2.182 178.493 176.000 0.518 0.000 0.966 159 Q CA 1.059 57.227 55.803 0.609 0.000 0.845 159 Q CB -0.189 28.898 28.738 0.581 0.000 0.907 159 Q HN 0.630 nan 8.270 nan 0.000 0.439 160 Y N -0.458 120.076 120.300 0.391 0.000 2.395 160 Y HA -0.205 4.339 4.550 -0.010 0.000 0.293 160 Y C 1.870 177.850 175.900 0.134 0.000 1.123 160 Y CA 0.726 58.929 58.100 0.171 0.000 1.227 160 Y CB -0.142 38.426 38.460 0.180 0.000 1.012 160 Y HN 0.150 nan 8.280 nan 0.000 0.552 161 Y N 0.165 120.539 120.300 0.123 0.000 2.070 161 Y HA -0.306 4.238 4.550 -0.009 0.000 0.280 161 Y C 2.237 178.119 175.900 -0.030 0.000 1.148 161 Y CA 2.217 60.276 58.100 -0.068 0.000 1.125 161 Y CB -0.782 37.766 38.460 0.147 0.000 0.975 161 Y HN 0.157 nan 8.280 nan 0.000 0.492 162 L N -0.242 121.173 121.223 0.320 0.000 2.042 162 L HA -0.260 4.074 4.340 -0.010 0.000 0.210 162 L C 2.634 179.509 176.870 0.007 0.000 1.076 162 L CA 1.408 56.354 54.840 0.177 0.000 0.749 162 L CB -0.722 41.366 42.059 0.049 0.000 0.893 162 L HN 0.452 nan 8.230 nan 0.000 0.432 163 A N -0.892 121.863 122.820 -0.107 0.000 2.014 163 A HA -0.175 4.139 4.320 -0.010 0.000 0.218 163 A C 2.399 179.769 177.584 -0.357 0.000 1.163 163 A CA 1.426 53.352 52.037 -0.186 0.000 0.652 163 A CB -0.565 18.308 19.000 -0.211 0.000 0.808 163 A HN 0.549 nan 8.150 nan 0.000 0.449 164 S N -1.004 114.332 115.700 -0.607 0.000 2.507 164 S HA -0.063 4.401 4.470 -0.010 0.000 0.235 164 S C 1.212 175.463 174.600 -0.582 0.000 0.988 164 S CA 0.827 58.587 58.200 -0.733 0.000 0.944 164 S CB -0.810 61.783 63.200 -1.012 0.000 0.762 164 S HN 0.403 nan 8.310 nan 0.000 0.526 165 F N 2.224 121.944 119.950 -0.384 0.000 2.811 165 F HA 0.469 4.990 4.527 -0.010 0.000 0.301 165 F C 1.437 177.097 175.800 -0.234 0.000 1.151 165 F CA 0.014 57.842 58.000 -0.287 0.000 1.412 165 F CB -0.342 38.507 39.000 -0.252 0.000 1.113 165 F HN 0.271 nan 8.300 nan 0.000 0.579 166 A N 0.193 122.933 122.820 -0.133 0.000 2.316 166 A HA 0.221 4.535 4.320 -0.010 0.000 0.284 166 A C 1.274 178.738 177.584 -0.200 0.000 1.115 166 A CA -0.541 51.400 52.037 -0.159 0.000 0.812 166 A CB 0.355 19.248 19.000 -0.178 0.000 1.064 166 A HN 0.211 nan 8.150 nan 0.000 0.489 167 N N 0.419 118.980 118.700 -0.232 0.000 2.061 167 N HA -0.103 4.631 4.740 -0.010 0.000 0.193 167 N C -0.065 175.287 175.510 -0.263 0.000 1.030 167 N CA 1.375 54.274 53.050 -0.251 0.000 0.856 167 N CB -0.044 38.246 38.487 -0.329 0.000 1.023 167 N HN 0.599 nan 8.380 nan 0.000 0.424 168 K N 0.418 120.602 120.400 -0.360 0.000 2.482 168 K HA 0.480 4.794 4.320 -0.010 0.000 0.251 168 K C -1.011 175.371 176.600 -0.363 0.000 0.936 168 K CA -0.342 55.744 56.287 -0.335 0.000 0.791 168 K CB 2.486 34.742 32.500 -0.408 0.000 1.213 168 K HN -0.084 nan 8.250 nan 0.000 0.428 169 I N 2.766 123.218 120.570 -0.198 0.000 2.355 169 I HA 0.337 4.501 4.170 -0.010 0.000 0.288 169 I C -0.827 175.395 176.117 0.175 0.000 0.999 169 I CA -0.787 60.473 61.300 -0.066 0.000 1.163 169 I CB 0.828 38.797 38.000 -0.051 0.000 1.316 169 I HN 0.333 nan 8.210 nan 0.000 0.454 170 W N 7.263 128.704 121.300 0.234 0.000 2.391 170 W HA 0.514 5.168 4.660 -0.010 0.000 0.311 170 W C -0.559 176.140 176.519 0.299 0.000 1.087 170 W CA -1.024 56.454 57.345 0.221 0.000 1.209 170 W CB 1.219 30.783 29.460 0.173 0.000 1.273 170 W HN 0.178 nan 8.180 nan 0.000 0.482 171 L N 2.596 124.103 121.223 0.474 0.000 2.342 171 L HA 0.529 4.863 4.340 -0.010 0.000 0.271 171 L C 0.612 177.609 176.870 0.213 0.000 1.008 171 L CA -0.367 54.690 54.840 0.361 0.000 0.818 171 L CB 1.742 44.006 42.059 0.341 0.000 1.296 171 L HN 0.335 nan 8.230 nan 0.000 0.427 172 S N 3.603 119.394 115.700 0.151 0.000 2.566 172 S HA 0.197 4.661 4.470 -0.010 0.000 0.280 172 S C -1.768 172.887 174.600 0.091 0.000 1.343 172 S CA -0.357 57.901 58.200 0.097 0.000 1.036 172 S CB 0.495 63.738 63.200 0.071 0.000 0.866 172 S HN 0.653 nan 8.310 nan 0.000 0.526 173 P HA 0.042 nan 4.420 nan 0.000 0.241 173 P C 0.549 177.884 177.300 0.059 0.000 1.191 173 P CA 0.493 63.628 63.100 0.059 0.000 0.771 173 P CB 0.065 31.787 31.700 0.038 0.000 0.929 174 Q N -0.831 119.003 119.800 0.056 0.000 2.356 174 Q HA 0.214 4.548 4.340 -0.010 0.000 0.205 174 Q C 1.219 177.257 176.000 0.064 0.000 0.901 174 Q CA 0.223 56.058 55.803 0.053 0.000 0.938 174 Q CB -0.667 28.095 28.738 0.041 0.000 1.081 174 Q HN 0.076 nan 8.270 nan 0.000 0.517 175 G N 1.106 109.954 108.800 0.080 0.000 2.684 175 G HA2 0.360 4.314 3.960 -0.010 0.000 0.255 175 G HA3 0.360 4.314 3.960 -0.010 0.000 0.255 175 G C -0.845 174.124 174.900 0.115 0.000 1.219 175 G CA -0.228 44.928 45.100 0.094 0.000 0.901 175 G HN 0.118 nan 8.290 nan 0.000 0.548 176 V N -0.618 119.374 119.914 0.130 0.000 2.888 176 V HA 0.519 4.633 4.120 -0.010 0.000 0.309 176 V C -0.785 175.418 176.094 0.182 0.000 1.114 176 V CA -0.715 61.669 62.300 0.140 0.000 0.940 176 V CB 2.359 34.244 31.823 0.104 0.000 1.021 176 V HN 0.563 nan 8.190 nan 0.000 0.426 177 V N 4.809 124.817 119.914 0.157 0.000 2.318 177 V HA 0.345 4.459 4.120 -0.010 0.000 0.271 177 V C -0.090 176.070 176.094 0.110 0.000 1.030 177 V CA -0.404 61.950 62.300 0.090 0.000 0.844 177 V CB 1.208 32.923 31.823 -0.179 0.000 1.015 177 V HN 0.922 nan 8.190 nan 0.000 0.460 178 D N 5.126 125.625 120.400 0.165 0.000 2.558 178 D HA 0.253 4.887 4.640 -0.010 0.000 0.221 178 D C -0.515 175.911 176.300 0.209 0.000 1.143 178 D CA -0.159 53.967 54.000 0.210 0.000 1.010 178 D CB 0.155 41.096 40.800 0.236 0.000 1.068 178 D HN 0.167 nan 8.370 nan 0.000 0.511 179 L N 3.103 124.412 121.223 0.143 0.000 2.295 179 L HA 0.377 4.711 4.340 -0.010 0.000 0.285 179 L C 0.603 177.393 176.870 -0.133 0.000 1.035 179 L CA -0.282 54.535 54.840 -0.038 0.000 0.806 179 L CB 1.254 43.406 42.059 0.156 0.000 1.214 179 L HN 0.521 nan 8.230 nan 0.000 0.426 180 H N 0.162 118.930 119.070 -0.503 0.000 3.883 180 H HA 0.547 5.098 4.556 -0.010 0.000 0.263 180 H C 0.407 175.196 175.328 -0.899 0.000 1.115 180 H CA -0.130 55.615 56.048 -0.504 0.000 1.193 180 H CB -0.061 29.590 29.762 -0.185 0.000 1.447 180 H HN 0.775 nan 8.280 nan 0.000 0.831 181 G N 0.295 108.127 108.800 -1.615 0.000 2.526 181 G HA2 0.024 3.978 3.960 -0.010 0.000 0.250 181 G HA3 0.024 3.978 3.960 -0.010 0.000 0.250 181 G C -1.374 172.850 174.900 -1.128 0.000 1.289 181 G CA -0.540 43.189 45.100 -2.285 0.000 0.947 181 G HN 0.180 nan 8.290 nan 0.000 0.517 182 F N 0.777 120.198 119.950 -0.883 0.000 2.492 182 F HA 0.892 5.414 4.527 -0.010 0.000 0.327 182 F C 0.867 176.513 175.800 -0.258 0.000 1.079 182 F CA -0.758 57.026 58.000 -0.361 0.000 0.967 182 F CB 1.941 40.851 39.000 -0.149 0.000 1.169 182 F HN 1.230 nan 8.300 nan 0.000 0.472 183 A N 0.964 123.814 122.820 0.051 0.000 2.498 183 A HA 0.752 5.066 4.320 -0.010 0.000 0.298 183 A C -0.975 176.597 177.584 -0.020 0.000 1.075 183 A CA -0.628 51.396 52.037 -0.022 0.000 0.714 183 A CB 1.748 20.726 19.000 -0.036 0.000 1.299 183 A HN 0.608 nan 8.150 nan 0.000 0.407 184 T N 2.300 116.828 114.554 -0.043 0.000 2.829 184 T HA 0.627 4.971 4.350 -0.010 0.000 0.280 184 T C -0.868 173.828 174.700 -0.007 0.000 0.999 184 T CA -0.585 61.509 62.100 -0.010 0.000 0.983 184 T CB 0.465 69.302 68.868 -0.052 0.000 0.968 184 T HN 0.886 nan 8.240 nan 0.000 0.446 185 N N 2.186 120.893 118.700 0.011 0.000 2.367 185 N HA 0.579 5.313 4.740 -0.010 0.000 0.278 185 N C -1.181 174.334 175.510 0.008 0.000 1.117 185 N CA -0.619 52.439 53.050 0.013 0.000 0.867 185 N CB 2.116 40.599 38.487 -0.006 0.000 1.649 185 N HN 0.762 nan 8.380 nan 0.000 0.479 186 G N 1.185 110.002 108.800 0.029 0.000 2.660 186 G HA2 0.566 4.520 3.960 -0.010 0.000 0.294 186 G HA3 0.566 4.520 3.960 -0.010 0.000 0.294 186 G C -0.852 173.958 174.900 -0.151 0.000 1.369 186 G CA -0.775 44.268 45.100 -0.095 0.000 0.912 186 G HN 0.480 nan 8.290 nan 0.000 0.479 187 L N 0.082 121.086 121.223 -0.366 0.000 2.395 187 L HA 0.452 4.786 4.340 -0.010 0.000 0.269 187 L C -0.910 175.390 176.870 -0.949 0.000 1.133 187 L CA -0.631 53.895 54.840 -0.522 0.000 0.812 187 L CB 0.907 42.595 42.059 -0.619 0.000 1.125 187 L HN 0.436 nan 8.230 nan 0.000 0.452 188 Y N 0.927 120.834 120.300 -0.655 0.000 2.361 188 Y HA 0.288 4.831 4.550 -0.012 0.000 0.337 188 Y C -0.315 175.305 175.900 -0.466 0.000 0.965 188 Y CA -0.539 57.236 58.100 -0.543 0.000 1.091 188 Y CB 1.290 39.583 38.460 -0.277 0.000 1.182 188 Y HN 0.330 nan 8.280 nan 0.000 0.450 189 Y N 0.442 120.691 120.300 -0.084 0.000 2.467 189 Y HA 0.201 4.749 4.550 -0.005 0.000 0.250 189 Y C 1.983 177.861 175.900 -0.036 0.000 1.155 189 Y CA -0.499 57.546 58.100 -0.091 0.000 1.249 189 Y CB 0.293 38.639 38.460 -0.191 0.000 1.146 189 Y HN 0.545 nan 8.280 nan 0.000 0.524 190 K N 0.174 120.644 120.400 0.117 0.000 2.032 190 K HA -0.202 4.112 4.320 -0.010 0.000 0.209 190 K C 2.385 179.026 176.600 0.069 0.000 1.048 190 K CA 1.547 57.890 56.287 0.093 0.000 0.927 190 K CB -0.171 32.370 32.500 0.069 0.000 0.712 190 K HN 0.215 nan 8.250 nan 0.000 0.441 191 S N 0.930 116.662 115.700 0.053 0.000 2.374 191 S HA -0.175 4.289 4.470 -0.010 0.000 0.227 191 S C 1.895 176.520 174.600 0.043 0.000 1.037 191 S CA 1.443 59.664 58.200 0.035 0.000 1.024 191 S CB -0.262 62.951 63.200 0.022 0.000 0.861 191 S HN 0.372 nan 8.310 nan 0.000 0.456 192 L N 1.284 122.546 121.223 0.066 0.000 2.056 192 L HA 0.117 4.451 4.340 -0.010 0.000 0.207 192 L C 2.067 178.963 176.870 0.044 0.000 1.078 192 L CA 1.580 56.456 54.840 0.060 0.000 0.749 192 L CB -0.582 41.532 42.059 0.090 0.000 0.901 192 L HN 0.346 nan 8.230 nan 0.000 0.433 193 L N -0.356 120.902 121.223 0.058 0.000 2.042 193 L HA -0.225 4.109 4.340 -0.010 0.000 0.210 193 L C 2.233 179.120 176.870 0.030 0.000 1.076 193 L CA 1.446 56.312 54.840 0.045 0.000 0.749 193 L CB -0.845 41.258 42.059 0.074 0.000 0.893 193 L HN 0.313 nan 8.230 nan 0.000 0.432 194 D N -0.046 120.371 120.400 0.029 0.000 2.144 194 D HA -0.152 4.482 4.640 -0.010 0.000 0.200 194 D C 2.181 178.488 176.300 0.012 0.000 0.978 194 D CA 1.054 55.064 54.000 0.015 0.000 0.833 194 D CB -0.041 40.766 40.800 0.012 0.000 0.961 194 D HN 0.260 nan 8.370 nan 0.000 0.470 195 K N 0.145 120.554 120.400 0.015 0.000 2.057 195 K HA 0.002 4.316 4.320 -0.010 0.000 0.207 195 K C 1.926 178.530 176.600 0.006 0.000 1.049 195 K CA 0.559 56.852 56.287 0.010 0.000 0.931 195 K CB -0.055 32.452 32.500 0.012 0.000 0.714 195 K HN 0.141 nan 8.250 nan 0.000 0.440 196 L N 0.908 122.135 121.223 0.007 0.000 2.610 196 L HA 0.012 4.346 4.340 -0.010 0.000 0.232 196 L C 0.183 177.053 176.870 0.000 0.000 1.149 196 L CA 0.348 55.189 54.840 0.001 0.000 0.872 196 L CB -0.155 41.903 42.059 -0.001 0.000 0.992 196 L HN 0.195 nan 8.230 nan 0.000 0.447 197 K N -1.334 119.068 120.400 0.003 0.000 3.274 197 K HA -0.165 4.149 4.320 -0.010 0.000 0.300 197 K C 0.144 176.746 176.600 0.004 0.000 1.230 197 K CA 0.187 56.476 56.287 0.002 0.000 0.884 197 K CB -2.300 30.200 32.500 0.000 0.000 1.242 197 K HN 0.153 nan 8.250 nan 0.000 0.467 198 V N 1.696 121.614 119.914 0.007 0.000 2.763 198 V HA -0.031 4.083 4.120 -0.010 0.000 0.306 198 V C 1.008 177.103 176.094 0.002 0.000 1.059 198 V CA 0.339 62.645 62.300 0.011 0.000 1.138 198 V CB 1.560 33.395 31.823 0.020 0.000 0.940 198 V HN 0.194 nan 8.190 nan 0.000 0.489 199 S N 2.895 118.597 115.700 0.004 0.000 2.438 199 S HA 0.456 4.920 4.470 -0.010 0.000 0.293 199 S C 0.070 174.620 174.600 -0.084 0.000 1.141 199 S CA -0.453 57.724 58.200 -0.038 0.000 1.080 199 S CB 0.981 64.206 63.200 0.042 0.000 0.978 199 S HN 0.858 nan 8.310 nan 0.000 0.479 200 T N 4.240 118.665 114.554 -0.216 0.000 2.792 200 T HA 0.385 4.729 4.350 -0.010 0.000 0.280 200 T C -0.786 173.641 174.700 -0.455 0.000 0.990 200 T CA -0.583 61.403 62.100 -0.190 0.000 0.960 200 T CB 0.521 69.368 68.868 -0.035 0.000 0.939 200 T HN 0.530 nan 8.240 nan 0.000 0.439 201 H N 2.064 121.102 119.070 -0.053 0.000 2.708 201 H HA 0.424 4.974 4.556 -0.010 0.000 0.320 201 H C -0.849 174.328 175.328 -0.251 0.000 0.991 201 H CA -0.393 55.552 56.048 -0.172 0.000 1.243 201 H CB 1.392 31.144 29.762 -0.017 0.000 1.446 201 H HN 0.278 nan 8.280 nan 0.000 0.502 202 V N 5.341 125.065 119.914 -0.317 0.000 2.394 202 V HA 0.250 4.364 4.120 -0.010 0.000 0.282 202 V C -0.380 175.435 176.094 -0.464 0.000 1.031 202 V CA -0.463 61.708 62.300 -0.215 0.000 0.881 202 V CB 0.612 32.401 31.823 -0.057 0.000 0.982 202 V HN 0.475 nan 8.190 nan 0.000 0.451 203 F N 4.785 124.776 119.950 0.068 0.000 2.427 203 F HA 0.762 5.283 4.527 -0.011 0.000 0.348 203 F C 0.206 176.067 175.800 0.101 0.000 1.125 203 F CA -0.525 57.512 58.000 0.062 0.000 0.989 203 F CB 1.508 40.525 39.000 0.028 0.000 1.165 203 F HN 0.390 nan 8.300 nan 0.000 0.442 204 R N 2.473 123.106 120.500 0.222 0.000 2.561 204 R HA 0.760 5.094 4.340 -0.010 0.000 0.266 204 R C -2.513 173.838 176.300 0.085 0.000 1.091 204 R CA -0.605 55.611 56.100 0.193 0.000 0.927 204 R CB 2.059 32.458 30.300 0.164 0.000 1.240 204 R HN 0.476 nan 8.270 nan 0.000 0.449 205 V N 2.533 122.475 119.914 0.046 0.000 2.444 205 V HA 0.854 4.968 4.120 -0.010 0.000 0.294 205 V C 0.032 176.003 176.094 -0.205 0.000 1.022 205 V CA -0.040 62.153 62.300 -0.179 0.000 0.850 205 V CB 1.577 33.143 31.823 -0.428 0.000 0.992 205 V HN 1.026 nan 8.190 nan 0.000 0.426 206 G N 2.540 111.227 108.800 -0.188 0.000 2.492 206 G HA2 -0.032 3.922 3.960 -0.010 0.000 0.283 206 G HA3 -0.032 3.922 3.960 -0.010 0.000 0.283 206 G C 0.184 175.052 174.900 -0.054 0.000 1.274 206 G CA -0.190 44.871 45.100 -0.065 0.000 1.215 206 G HN 0.640 nan 8.290 nan 0.000 0.598 207 T N 1.089 115.586 114.554 -0.096 0.000 2.714 207 T HA -0.266 4.078 4.350 -0.010 0.000 0.268 207 T C 1.690 176.143 174.700 -0.411 0.000 1.036 207 T CA 2.496 64.434 62.100 -0.269 0.000 1.148 207 T CB -0.151 68.505 68.868 -0.353 0.000 0.856 207 T HN 0.614 nan 8.240 nan 0.000 0.462 208 Y N -0.042 120.212 120.300 -0.076 0.000 2.458 208 Y HA 0.374 4.918 4.550 -0.010 0.000 0.256 208 Y C 1.080 176.898 175.900 -0.137 0.000 1.159 208 Y CA -0.574 57.438 58.100 -0.147 0.000 1.261 208 Y CB 0.249 38.544 38.460 -0.274 0.000 1.119 208 Y HN -0.114 nan 8.280 nan 0.000 0.524 209 K N 1.813 122.220 120.400 0.011 0.000 2.021 209 K HA -0.013 4.301 4.320 -0.010 0.000 0.238 209 K C 1.124 177.643 176.600 -0.135 0.000 1.149 209 K CA 0.268 56.522 56.287 -0.055 0.000 1.105 209 K CB -0.364 32.126 32.500 -0.016 0.000 1.246 209 K HN 0.236 nan 8.250 nan 0.000 0.307 210 S N 1.358 116.992 115.700 -0.110 0.000 2.528 210 S HA -0.008 4.456 4.470 -0.010 0.000 0.219 210 S C 1.916 176.443 174.600 -0.122 0.000 0.985 210 S CA 0.299 58.450 58.200 -0.082 0.000 0.914 210 S CB 0.072 63.264 63.200 -0.014 0.000 0.776 210 S HN 0.441 nan 8.310 nan 0.000 0.526 211 A N 1.100 123.780 122.820 -0.234 0.000 2.139 211 A HA 0.022 4.336 4.320 -0.010 0.000 0.221 211 A C 2.168 179.649 177.584 -0.172 0.000 1.159 211 A CA 1.477 53.366 52.037 -0.247 0.000 0.662 211 A CB -0.845 17.942 19.000 -0.355 0.000 0.796 211 A HN 0.539 nan 8.150 nan 0.000 0.463 212 V N -0.425 119.356 119.914 -0.222 0.000 3.506 212 V HA -0.071 4.043 4.120 -0.010 0.000 0.263 212 V C 1.966 178.181 176.094 0.202 0.000 1.203 212 V CA 1.253 63.605 62.300 0.087 0.000 1.133 212 V CB -0.460 31.388 31.823 0.040 0.000 0.802 212 V HN 0.663 nan 8.190 nan 0.000 0.459 213 E N 0.847 121.091 120.200 0.074 0.000 2.118 213 E HA -0.193 4.151 4.350 -0.010 0.000 0.195 213 E C -0.570 176.104 176.600 0.123 0.000 0.992 213 E CA 1.561 58.037 56.400 0.126 0.000 0.804 213 E CB -0.978 28.837 29.700 0.192 0.000 0.741 213 E HN 0.573 nan 8.360 nan 0.000 0.458 214 P HA -0.146 nan 4.420 nan 0.000 0.221 214 P C 0.629 177.767 177.300 -0.270 0.000 1.145 214 P CA 1.122 63.971 63.100 -0.420 0.000 0.795 214 P CB -0.079 31.131 31.700 -0.817 0.000 0.775 215 F N -1.151 118.866 119.950 0.111 0.000 2.569 215 F HA 0.120 4.637 4.527 -0.017 0.000 0.295 215 F C 1.899 177.747 175.800 0.079 0.000 1.115 215 F CA 0.566 58.639 58.000 0.122 0.000 1.450 215 F CB -0.485 38.580 39.000 0.108 0.000 1.107 215 F HN -0.103 nan 8.300 nan 0.000 0.563 216 I N -1.691 119.007 120.570 0.214 0.000 4.227 216 I HA 0.356 4.520 4.170 -0.010 0.000 0.334 216 I C 0.255 176.422 176.117 0.083 0.000 1.341 216 I CA -0.344 61.032 61.300 0.126 0.000 1.123 216 I CB 0.220 38.277 38.000 0.094 0.000 1.097 216 I HN -0.110 nan 8.210 nan 0.000 0.399 217 R N -0.680 119.882 120.500 0.104 0.000 2.733 217 R HA 0.396 4.730 4.340 -0.010 0.000 0.272 217 R C -0.964 175.378 176.300 0.070 0.000 1.029 217 R CA -0.732 55.404 56.100 0.061 0.000 0.888 217 R CB 0.557 30.867 30.300 0.016 0.000 1.251 217 R HN -0.273 nan 8.270 nan 0.000 0.464 218 D N 0.065 120.447 120.400 -0.029 0.000 2.277 218 D HA 0.007 4.641 4.640 -0.010 0.000 0.208 218 D C -0.319 175.803 176.300 -0.296 0.000 0.962 218 D CA 1.597 55.547 54.000 -0.084 0.000 0.865 218 D CB 0.073 40.817 40.800 -0.094 0.000 0.939 218 D HN 0.574 nan 8.370 nan 0.000 0.510 219 D N -1.777 118.336 120.400 -0.479 0.000 2.665 219 D HA 0.120 4.754 4.640 -0.010 0.000 0.287 219 D C -0.486 175.410 176.300 -0.674 0.000 1.266 219 D CA -0.674 52.883 54.000 -0.738 0.000 0.830 219 D CB 0.408 40.982 40.800 -0.376 0.000 1.356 219 D HN -0.247 nan 8.370 nan 0.000 0.437 220 M N 0.867 120.132 119.600 -0.559 0.000 2.248 220 M HA 0.249 4.723 4.480 -0.010 0.000 0.337 220 M C 0.730 176.937 176.300 -0.155 0.000 1.121 220 M CA -0.193 54.960 55.300 -0.245 0.000 1.155 220 M CB 0.813 33.320 32.600 -0.154 0.000 1.514 220 M HN 0.544 nan 8.290 nan 0.000 0.452 221 S N 2.328 117.975 115.700 -0.089 0.000 2.592 221 S HA 0.257 4.721 4.470 -0.010 0.000 0.271 221 S C -2.078 172.474 174.600 -0.080 0.000 1.326 221 S CA -1.255 56.893 58.200 -0.087 0.000 1.024 221 S CB 0.655 63.801 63.200 -0.089 0.000 0.921 221 S HN 0.445 nan 8.310 nan 0.000 0.527 222 P HA -0.127 nan 4.420 nan 0.000 0.216 222 P C 1.607 178.885 177.300 -0.036 0.000 1.150 222 P CA 1.975 65.046 63.100 -0.049 0.000 0.843 222 P CB -0.247 31.429 31.700 -0.041 0.000 0.787 223 A N 0.125 122.891 122.820 -0.090 0.000 1.865 223 A HA -0.192 4.122 4.320 -0.010 0.000 0.217 223 A C 2.372 179.962 177.584 0.010 0.000 1.191 223 A CA 2.481 54.437 52.037 -0.135 0.000 0.623 223 A CB -1.671 17.012 19.000 -0.528 0.000 0.826 223 A HN 0.212 nan 8.150 nan 0.000 0.444 224 A N -0.207 122.592 122.820 -0.035 0.000 1.902 224 A HA -0.194 4.120 4.320 -0.010 0.000 0.217 224 A C 2.258 179.845 177.584 0.006 0.000 1.181 224 A CA 1.925 53.970 52.037 0.012 0.000 0.623 224 A CB -0.494 18.512 19.000 0.010 0.000 0.818 224 A HN 0.627 nan 8.150 nan 0.000 0.443 225 R N -0.749 119.740 120.500 -0.018 0.000 2.235 225 R HA -0.097 4.237 4.340 -0.010 0.000 0.213 225 R C 1.454 177.739 176.300 -0.025 0.000 1.059 225 R CA 1.459 57.535 56.100 -0.040 0.000 0.997 225 R CB -0.116 30.151 30.300 -0.054 0.000 0.884 225 R HN 0.404 nan 8.270 nan 0.000 0.462 226 E N 0.993 121.209 120.200 0.027 0.000 2.021 226 E HA 0.007 4.351 4.350 -0.010 0.000 0.189 226 E C 1.939 178.565 176.600 0.043 0.000 0.980 226 E CA 1.594 58.031 56.400 0.062 0.000 0.803 226 E CB -0.557 29.227 29.700 0.140 0.000 0.766 226 E HN 0.395 nan 8.360 nan 0.000 0.449 227 A N 1.344 124.173 122.820 0.015 0.000 1.958 227 A HA -0.262 4.052 4.320 -0.010 0.000 0.221 227 A C 1.594 179.168 177.584 -0.016 0.000 1.178 227 A CA 2.341 54.301 52.037 -0.129 0.000 0.642 227 A CB -0.673 18.041 19.000 -0.475 0.000 0.816 227 A HN 0.156 nan 8.150 nan 0.000 0.453 228 D N -1.024 119.307 120.400 -0.114 0.000 2.213 228 D HA 0.027 4.661 4.640 -0.010 0.000 0.205 228 D C 2.254 178.168 176.300 -0.643 0.000 0.961 228 D CA 1.163 54.886 54.000 -0.462 0.000 0.853 228 D CB -0.264 40.393 40.800 -0.238 0.000 0.967 228 D HN 0.358 nan 8.370 nan 0.000 0.496 229 S N 0.603 116.126 115.700 -0.295 0.000 2.368 229 S HA -0.181 4.283 4.470 -0.010 0.000 0.225 229 S C 1.882 176.390 174.600 -0.155 0.000 1.030 229 S CA 1.064 59.140 58.200 -0.208 0.000 0.999 229 S CB 0.064 63.211 63.200 -0.088 0.000 0.844 229 S HN 0.114 nan 8.310 nan 0.000 0.459 230 R N 1.907 122.364 120.500 -0.073 0.000 2.088 230 R HA -0.114 4.220 4.340 -0.010 0.000 0.232 230 R C 2.372 178.752 176.300 0.134 0.000 1.136 230 R CA 2.339 58.484 56.100 0.074 0.000 0.926 230 R CB -0.994 29.417 30.300 0.184 0.000 0.837 230 R HN 0.719 nan 8.270 nan 0.000 0.429 231 W N -0.157 121.220 121.300 0.128 0.000 2.381 231 W HA -0.095 4.558 4.660 -0.012 0.000 0.301 231 W C 1.747 178.365 176.519 0.164 0.000 1.205 231 W CA 0.493 57.922 57.345 0.141 0.000 1.285 231 W CB -0.956 28.570 29.460 0.110 0.000 1.133 231 W HN 0.186 nan 8.180 nan 0.000 0.521 232 I N 2.699 123.045 120.570 -0.372 0.000 2.179 232 I HA -0.131 4.033 4.170 -0.010 0.000 0.242 232 I C 2.856 179.075 176.117 0.169 0.000 1.088 232 I CA 2.682 63.883 61.300 -0.166 0.000 1.357 232 I CB -0.923 36.776 38.000 -0.503 0.000 1.051 232 I HN 0.039 nan 8.210 nan 0.000 0.409 233 G N -0.299 108.554 108.800 0.088 0.000 2.491 233 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.218 233 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.218 233 G C 1.572 176.621 174.900 0.248 0.000 1.180 233 G CA 0.897 46.103 45.100 0.176 0.000 0.774 233 G HN 0.431 nan 8.290 nan 0.000 0.562 234 E N -0.207 120.139 120.200 0.243 0.000 2.110 234 E HA -0.067 4.277 4.350 -0.010 0.000 0.193 234 E C 2.580 179.361 176.600 0.303 0.000 0.988 234 E CA 0.607 57.156 56.400 0.247 0.000 0.804 234 E CB -0.148 29.704 29.700 0.253 0.000 0.745 234 E HN 0.298 nan 8.360 nan 0.000 0.458 235 L N 0.131 121.607 121.223 0.421 0.000 2.217 235 L HA -0.101 4.233 4.340 -0.010 0.000 0.211 235 L C 1.978 179.232 176.870 0.640 0.000 1.107 235 L CA 1.190 56.350 54.840 0.534 0.000 0.783 235 L CB -0.619 41.802 42.059 0.603 0.000 0.919 235 L HN 0.337 nan 8.230 nan 0.000 0.442 236 W N -0.242 121.227 121.300 0.282 0.000 2.443 236 W HA -0.211 4.443 4.660 -0.009 0.000 0.296 236 W C 2.255 178.789 176.519 0.025 0.000 1.202 236 W CA 0.814 58.076 57.345 -0.137 0.000 1.312 236 W CB 0.105 29.394 29.460 -0.286 0.000 1.120 236 W HN 0.175 nan 8.180 nan 0.000 0.536 237 Q N 1.182 120.967 119.800 -0.025 0.000 2.181 237 Q HA -0.211 4.123 4.340 -0.010 0.000 0.205 237 Q C 1.651 177.618 176.000 -0.054 0.000 0.980 237 Q CA 2.345 58.090 55.803 -0.096 0.000 0.862 237 Q CB -0.723 28.039 28.738 0.039 0.000 0.905 237 Q HN 0.447 nan 8.270 nan 0.000 0.429 238 N N -1.600 117.144 118.700 0.073 0.000 2.270 238 N HA -0.152 4.582 4.740 -0.010 0.000 0.181 238 N C 1.235 176.797 175.510 0.086 0.000 1.016 238 N CA 0.814 53.926 53.050 0.103 0.000 0.870 238 N CB -0.205 38.394 38.487 0.187 0.000 0.979 238 N HN 0.251 nan 8.380 nan 0.000 0.431 239 Y N 2.166 122.438 120.300 -0.047 0.000 2.089 239 Y HA -0.161 4.383 4.550 -0.009 0.000 0.282 239 Y C 2.002 177.737 175.900 -0.276 0.000 1.139 239 Y CA 1.400 59.453 58.100 -0.078 0.000 1.123 239 Y CB -0.460 37.820 38.460 -0.299 0.000 0.980 239 Y HN -0.036 nan 8.280 nan 0.000 0.493 240 L N 0.284 121.305 121.223 -0.336 0.000 1.956 240 L HA -0.346 3.988 4.340 -0.010 0.000 0.216 240 L C 2.109 178.852 176.870 -0.212 0.000 1.073 240 L CA 2.317 56.965 54.840 -0.319 0.000 0.762 240 L CB -1.104 40.708 42.059 -0.412 0.000 0.889 240 L HN 0.387 nan 8.230 nan 0.000 0.433 241 N N -0.929 117.678 118.700 -0.155 0.000 2.069 241 N HA -0.222 4.512 4.740 -0.010 0.000 0.196 241 N C 1.610 177.029 175.510 -0.151 0.000 1.024 241 N CA 2.000 54.983 53.050 -0.112 0.000 0.869 241 N CB -0.309 38.144 38.487 -0.056 0.000 1.035 241 N HN 0.349 nan 8.380 nan 0.000 0.434 242 T N 0.367 114.818 114.554 -0.170 0.000 2.746 242 T HA -0.077 4.267 4.350 -0.010 0.000 0.267 242 T C 2.109 176.536 174.700 -0.455 0.000 1.039 242 T CA 0.817 62.763 62.100 -0.257 0.000 1.142 242 T CB -0.257 68.507 68.868 -0.174 0.000 0.866 242 T HN 0.027 nan 8.240 nan 0.000 0.444 243 V N 1.304 120.931 119.914 -0.478 0.000 2.407 243 V HA -0.033 4.081 4.120 -0.010 0.000 0.245 243 V C 2.829 178.729 176.094 -0.324 0.000 1.041 243 V CA 1.352 63.340 62.300 -0.519 0.000 1.040 243 V CB -1.030 30.498 31.823 -0.493 0.000 0.671 243 V HN 0.504 nan 8.190 nan 0.000 0.455 244 A N 0.119 122.807 122.820 -0.220 0.000 1.917 244 A HA -0.200 4.114 4.320 -0.010 0.000 0.219 244 A C 2.376 179.860 177.584 -0.167 0.000 1.182 244 A CA 2.330 54.278 52.037 -0.147 0.000 0.633 244 A CB -0.701 18.236 19.000 -0.105 0.000 0.819 244 A HN 0.578 nan 8.150 nan 0.000 0.448 245 A N -0.160 122.539 122.820 -0.202 0.000 1.897 245 A HA -0.125 4.189 4.320 -0.010 0.000 0.215 245 A C 1.867 179.312 177.584 -0.232 0.000 1.181 245 A CA 1.623 53.550 52.037 -0.183 0.000 0.620 245 A CB -0.566 18.335 19.000 -0.164 0.000 0.821 245 A HN 0.514 nan 8.150 nan 0.000 0.443 246 N N -0.175 118.310 118.700 -0.359 0.000 2.223 246 N HA -0.093 4.641 4.740 -0.010 0.000 0.185 246 N C 1.333 176.662 175.510 -0.303 0.000 1.016 246 N CA 0.952 53.743 53.050 -0.432 0.000 0.863 246 N CB -0.166 37.874 38.487 -0.743 0.000 0.983 246 N HN 0.294 nan 8.380 nan 0.000 0.429 247 R N 0.715 121.070 120.500 -0.242 0.000 2.397 247 R HA 0.187 4.521 4.340 -0.010 0.000 0.241 247 R C -0.122 176.111 176.300 -0.111 0.000 0.914 247 R CA -0.085 55.919 56.100 -0.159 0.000 1.071 247 R CB -0.021 30.210 30.300 -0.115 0.000 1.116 247 R HN 0.251 nan 8.270 nan 0.000 0.524 248 Q N 0.963 120.694 119.800 -0.116 0.000 2.411 248 Q HA -0.193 4.141 4.340 -0.010 0.000 0.305 248 Q C 0.234 176.195 176.000 -0.065 0.000 1.273 248 Q CA 1.190 56.942 55.803 -0.085 0.000 0.895 248 Q CB -2.239 26.456 28.738 -0.072 0.000 1.198 248 Q HN 0.549 nan 8.270 nan 0.000 0.470 249 I N -4.284 116.247 120.570 -0.065 0.000 3.002 249 I HA 0.752 4.916 4.170 -0.010 0.000 0.310 249 I C -2.564 173.527 176.117 -0.043 0.000 1.087 249 I CA -3.216 58.056 61.300 -0.046 0.000 1.017 249 I CB 2.126 40.103 38.000 -0.038 0.000 1.226 249 I HN -0.298 nan 8.210 nan 0.000 0.443 250 P HA 0.232 nan 4.420 nan 0.000 0.275 250 P C 0.509 177.800 177.300 -0.016 0.000 1.228 250 P CA -0.243 62.843 63.100 -0.024 0.000 0.786 250 P CB 1.262 32.954 31.700 -0.015 0.000 0.927 251 A N 3.380 126.188 122.820 -0.021 0.000 1.915 251 A HA -0.270 4.044 4.320 -0.010 0.000 0.220 251 A C 1.715 179.319 177.584 0.033 0.000 1.198 251 A CA 2.004 54.034 52.037 -0.013 0.000 0.647 251 A CB -1.222 17.760 19.000 -0.030 0.000 0.825 251 A HN 0.689 nan 8.150 nan 0.000 0.456 252 E N -0.014 120.206 120.200 0.034 0.000 2.409 252 E HA -0.225 4.119 4.350 -0.010 0.000 0.198 252 E C 1.756 178.384 176.600 0.047 0.000 1.024 252 E CA 1.265 57.695 56.400 0.050 0.000 0.861 252 E CB -0.511 29.208 29.700 0.032 0.000 0.788 252 E HN 0.893 nan 8.360 nan 0.000 0.521 253 Q N 0.836 120.657 119.800 0.036 0.000 2.250 253 Q HA -0.007 4.327 4.340 -0.010 0.000 0.200 253 Q C 2.145 178.181 176.000 0.060 0.000 0.941 253 Q CA 0.499 56.316 55.803 0.025 0.000 0.872 253 Q CB 0.325 29.059 28.738 -0.007 0.000 0.965 253 Q HN 0.127 nan 8.270 nan 0.000 0.480 254 V N 0.471 120.440 119.914 0.091 0.000 2.255 254 V HA -0.165 3.949 4.120 -0.010 0.000 0.247 254 V C 0.724 177.010 176.094 0.319 0.000 1.051 254 V CA 1.663 64.061 62.300 0.164 0.000 1.018 254 V CB -0.252 31.654 31.823 0.138 0.000 0.641 254 V HN 0.419 nan 8.190 nan 0.000 0.445 255 F N 1.559 121.594 119.950 0.142 0.000 2.941 255 F HA 0.498 5.019 4.527 -0.010 0.000 0.359 255 F C -2.331 173.576 175.800 0.177 0.000 1.231 255 F CA -2.096 56.029 58.000 0.207 0.000 1.089 255 F CB 1.725 40.917 39.000 0.319 0.000 1.407 255 F HN -0.058 nan 8.300 nan 0.000 0.538 256 P HA 0.253 nan 4.420 nan 0.000 0.245 256 P C 0.486 177.583 177.300 -0.337 0.000 1.212 256 P CA 1.049 64.027 63.100 -0.203 0.000 0.774 256 P CB 0.042 31.681 31.700 -0.101 0.000 0.999 257 G N -0.153 108.165 108.800 -0.803 0.000 2.712 257 G HA2 -0.017 3.937 3.960 -0.010 0.000 0.683 257 G HA3 -0.017 3.937 3.960 -0.010 0.000 0.683 257 G C 0.782 175.407 174.900 -0.459 0.000 1.320 257 G CA -0.399 44.392 45.100 -0.516 0.000 0.847 257 G HN 0.209 nan 8.290 nan 0.000 0.553 258 A N -0.502 122.206 122.820 -0.188 0.000 1.858 258 A HA -0.026 4.288 4.320 -0.010 0.000 0.216 258 A C 2.372 179.885 177.584 -0.117 0.000 1.190 258 A CA 2.782 54.753 52.037 -0.110 0.000 0.617 258 A CB -0.723 18.263 19.000 -0.023 0.000 0.827 258 A HN 1.400 nan 8.150 nan 0.000 0.443 259 Q N -0.409 119.337 119.800 -0.091 0.000 2.045 259 Q HA -0.132 4.202 4.340 -0.010 0.000 0.206 259 Q C 1.992 177.943 176.000 -0.081 0.000 0.991 259 Q CA 2.529 58.291 55.803 -0.070 0.000 0.851 259 Q CB -0.905 27.803 28.738 -0.050 0.000 0.911 259 Q HN 0.559 nan 8.270 nan 0.000 0.418 260 G N 0.112 108.849 108.800 -0.105 0.000 2.422 260 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.218 260 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.218 260 G C 1.300 176.152 174.900 -0.079 0.000 1.146 260 G CA 0.880 45.932 45.100 -0.080 0.000 0.769 260 G HN 0.394 nan 8.290 nan 0.000 0.547 261 L N 0.294 121.415 121.223 -0.169 0.000 2.044 261 L HA 0.179 4.513 4.340 -0.010 0.000 0.205 261 L C 2.380 179.119 176.870 -0.220 0.000 1.075 261 L CA 1.216 55.922 54.840 -0.223 0.000 0.747 261 L CB -0.486 41.419 42.059 -0.257 0.000 0.903 261 L HN 0.143 nan 8.230 nan 0.000 0.435 262 L N -0.523 120.614 121.223 -0.142 0.000 2.083 262 L HA -0.200 4.134 4.340 -0.010 0.000 0.209 262 L C 2.347 179.175 176.870 -0.071 0.000 1.083 262 L CA 1.835 56.612 54.840 -0.104 0.000 0.752 262 L CB -0.440 41.577 42.059 -0.071 0.000 0.899 262 L HN 0.489 nan 8.230 nan 0.000 0.433 263 E N -0.501 119.670 120.200 -0.048 0.000 2.028 263 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 263 E C 1.998 178.607 176.600 0.015 0.000 0.988 263 E CA 1.005 57.397 56.400 -0.014 0.000 0.799 263 E CB -0.370 29.327 29.700 -0.005 0.000 0.755 263 E HN 0.596 nan 8.360 nan 0.000 0.447 264 G N 1.014 109.844 108.800 0.049 0.000 2.485 264 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.221 264 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.221 264 G C 1.356 176.349 174.900 0.155 0.000 1.115 264 G CA 0.446 45.651 45.100 0.177 0.000 0.751 264 G HN 0.088 nan 8.290 nan 0.000 0.567 265 L N 0.033 121.238 121.223 -0.030 0.000 2.592 265 L HA 0.343 4.677 4.340 -0.010 0.000 0.227 265 L C 2.235 179.099 176.870 -0.011 0.000 1.127 265 L CA 0.929 55.729 54.840 -0.066 0.000 0.884 265 L CB 0.327 42.264 42.059 -0.203 0.000 1.065 265 L HN 0.069 nan 8.230 nan 0.000 0.457 266 T N -1.957 112.600 114.554 0.006 0.000 3.026 266 T HA 0.038 4.382 4.350 -0.010 0.000 0.245 266 T C 1.322 176.036 174.700 0.023 0.000 1.004 266 T CA 0.039 62.144 62.100 0.007 0.000 1.069 266 T CB 0.308 69.174 68.868 -0.004 0.000 1.005 266 T HN 0.078 nan 8.240 nan 0.000 0.472 267 K N 1.594 122.017 120.400 0.037 0.000 2.773 267 K HA 0.096 4.410 4.320 -0.010 0.000 0.222 267 K C 0.430 177.060 176.600 0.051 0.000 0.985 267 K CA 0.544 56.856 56.287 0.042 0.000 1.126 267 K CB 0.024 32.553 32.500 0.049 0.000 0.919 267 K HN 0.100 nan 8.250 nan 0.000 0.487 268 T N -1.502 113.081 114.554 0.049 0.000 3.524 268 T HA 0.090 4.434 4.350 -0.010 0.000 0.300 268 T C 0.557 175.283 174.700 0.043 0.000 0.872 268 T CA 0.225 62.360 62.100 0.058 0.000 0.888 268 T CB 0.847 69.776 68.868 0.101 0.000 1.216 268 T HN 0.382 nan 8.240 nan 0.000 0.724 269 G N 1.375 110.193 108.800 0.029 0.000 2.179 269 G HA2 0.005 3.959 3.960 -0.010 0.000 0.257 269 G HA3 0.005 3.959 3.960 -0.010 0.000 0.257 269 G C 1.124 176.034 174.900 0.018 0.000 1.010 269 G CA 0.856 45.969 45.100 0.020 0.000 0.736 269 G HN 1.622 nan 8.290 nan 0.000 0.513 270 G N -1.006 107.803 108.800 0.015 0.000 2.143 270 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.249 270 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.249 270 G C 0.070 174.983 174.900 0.022 0.000 0.981 270 G CA 0.862 45.966 45.100 0.007 0.000 0.665 270 G HN 1.237 nan 8.290 nan 0.000 0.528 271 D N 1.049 121.474 120.400 0.042 0.000 2.352 271 D HA 0.413 5.047 4.640 -0.010 0.000 0.245 271 D C 1.981 178.336 176.300 0.092 0.000 1.224 271 D CA 0.564 54.600 54.000 0.060 0.000 0.879 271 D CB 0.717 41.555 40.800 0.063 0.000 1.057 271 D HN 0.296 nan 8.370 nan 0.000 0.491 272 T N 1.253 115.858 114.554 0.085 0.000 2.896 272 T HA -0.032 4.312 4.350 -0.010 0.000 0.263 272 T C 1.868 176.675 174.700 0.179 0.000 1.050 272 T CA 0.798 62.970 62.100 0.119 0.000 1.140 272 T CB -0.050 68.867 68.868 0.082 0.000 0.877 272 T HN 0.274 nan 8.240 nan 0.000 0.457 273 A N 1.887 124.789 122.820 0.137 0.000 1.902 273 A HA 0.005 4.319 4.320 -0.010 0.000 0.217 273 A C 2.400 180.060 177.584 0.126 0.000 1.181 273 A CA 1.711 53.830 52.037 0.136 0.000 0.623 273 A CB -0.689 18.378 19.000 0.111 0.000 0.818 273 A HN 0.530 nan 8.150 nan 0.000 0.443 274 K N -1.902 118.568 120.400 0.116 0.000 2.211 274 K HA -0.138 4.176 4.320 -0.010 0.000 0.203 274 K C 1.812 178.476 176.600 0.106 0.000 1.050 274 K CA 1.345 57.688 56.287 0.094 0.000 0.945 274 K CB -0.273 32.275 32.500 0.080 0.000 0.732 274 K HN 0.641 nan 8.250 nan 0.000 0.451 275 Y N 0.462 120.783 120.300 0.035 0.000 2.200 275 Y HA -0.182 4.362 4.550 -0.010 0.000 0.290 275 Y C 1.936 177.856 175.900 0.034 0.000 1.137 275 Y CA 1.560 59.678 58.100 0.030 0.000 1.163 275 Y CB -0.240 38.238 38.460 0.030 0.000 0.988 275 Y HN 0.067 nan 8.280 nan 0.000 0.518 276 A N 0.263 123.122 122.820 0.064 0.000 1.877 276 A HA -0.180 4.134 4.320 -0.010 0.000 0.216 276 A C 2.182 179.734 177.584 -0.054 0.000 1.186 276 A CA 1.754 53.782 52.037 -0.015 0.000 0.620 276 A CB -1.215 17.851 19.000 0.110 0.000 0.822 276 A HN 0.570 nan 8.150 nan 0.000 0.443 277 L N -0.187 121.039 121.223 0.005 0.000 2.056 277 L HA -0.116 4.218 4.340 -0.010 0.000 0.207 277 L C 2.251 179.100 176.870 -0.035 0.000 1.078 277 L CA 2.190 57.037 54.840 0.011 0.000 0.749 277 L CB -0.413 41.673 42.059 0.045 0.000 0.901 277 L HN 0.493 nan 8.230 nan 0.000 0.433 278 E N -0.668 119.492 120.200 -0.066 0.000 2.150 278 E HA -0.132 4.212 4.350 -0.010 0.000 0.193 278 E C 1.141 177.669 176.600 -0.121 0.000 0.985 278 E CA 0.918 57.273 56.400 -0.075 0.000 0.814 278 E CB -0.037 29.629 29.700 -0.056 0.000 0.752 278 E HN 0.590 nan 8.360 nan 0.000 0.466 279 N N 0.366 118.933 118.700 -0.222 0.000 2.280 279 N HA 0.016 4.750 4.740 -0.010 0.000 0.192 279 N C -0.152 175.274 175.510 -0.140 0.000 1.109 279 N CA 0.223 53.134 53.050 -0.232 0.000 0.855 279 N CB 0.687 38.906 38.487 -0.447 0.000 0.974 279 N HN -0.047 nan 8.380 nan 0.000 0.482 280 K N -0.325 120.019 120.400 -0.094 0.000 3.423 280 K HA -0.109 4.205 4.320 -0.010 0.000 0.306 280 K C 0.929 177.523 176.600 -0.009 0.000 1.331 280 K CA 0.207 56.471 56.287 -0.039 0.000 0.905 280 K CB -1.840 30.638 32.500 -0.037 0.000 1.332 280 K HN 0.168 nan 8.250 nan 0.000 0.473 281 L N -1.108 120.107 121.223 -0.015 0.000 2.275 281 L HA 0.000 4.335 4.340 -0.010 0.000 0.215 281 L C 0.954 177.901 176.870 0.128 0.000 1.119 281 L CA 0.626 55.506 54.840 0.068 0.000 0.790 281 L CB -0.204 41.825 42.059 -0.050 0.000 0.919 281 L HN 0.021 nan 8.230 nan 0.000 0.443 282 V N -0.829 119.133 119.914 0.079 0.000 3.049 282 V HA 0.201 4.315 4.120 -0.010 0.000 0.309 282 V C -0.205 175.959 176.094 0.116 0.000 1.148 282 V CA -0.558 61.814 62.300 0.120 0.000 0.990 282 V CB 2.808 34.723 31.823 0.153 0.000 1.039 282 V HN -0.020 nan 8.190 nan 0.000 0.430 283 D N 1.705 122.206 120.400 0.169 0.000 2.323 283 D HA 0.365 4.999 4.640 -0.010 0.000 0.218 283 D C 0.303 176.745 176.300 0.236 0.000 0.973 283 D CA 1.051 55.157 54.000 0.178 0.000 0.890 283 D CB 1.271 42.173 40.800 0.169 0.000 1.011 283 D HN 0.622 nan 8.370 nan 0.000 0.499 284 A N 0.517 123.548 122.820 0.352 0.000 2.547 284 A HA 0.570 4.884 4.320 -0.010 0.000 0.297 284 A C -1.241 176.454 177.584 0.186 0.000 1.056 284 A CA -0.604 51.566 52.037 0.220 0.000 0.688 284 A CB 1.101 20.166 19.000 0.108 0.000 1.282 284 A HN 0.028 nan 8.150 nan 0.000 0.400 285 L N 1.472 122.747 121.223 0.087 0.000 2.290 285 L HA 0.671 5.005 4.340 -0.010 0.000 0.284 285 L C 0.418 177.280 176.870 -0.014 0.000 1.078 285 L CA -0.094 54.787 54.840 0.068 0.000 0.815 285 L CB 1.311 43.405 42.059 0.059 0.000 1.162 285 L HN 0.913 nan 8.230 nan 0.000 0.435 286 A N 2.146 124.958 122.820 -0.013 0.000 2.513 286 A HA 0.510 4.824 4.320 -0.010 0.000 0.296 286 A C -0.124 177.439 177.584 -0.034 0.000 1.052 286 A CA -0.494 51.490 52.037 -0.090 0.000 0.714 286 A CB 1.638 20.471 19.000 -0.278 0.000 1.279 286 A HN 0.703 nan 8.150 nan 0.000 0.397 287 S N 1.470 117.148 115.700 -0.036 0.000 2.540 287 S HA 0.049 4.513 4.470 -0.010 0.000 0.272 287 S C 1.393 175.995 174.600 0.003 0.000 1.357 287 S CA 0.834 59.028 58.200 -0.009 0.000 1.011 287 S CB 0.656 63.847 63.200 -0.015 0.000 0.852 287 S HN 1.815 nan 8.310 nan 0.000 0.535 288 S N 2.090 117.809 115.700 0.031 0.000 2.402 288 S HA -0.021 4.443 4.470 -0.010 0.000 0.229 288 S C 1.969 176.604 174.600 0.058 0.000 1.021 288 S CA 1.173 59.408 58.200 0.058 0.000 0.974 288 S CB -1.013 62.225 63.200 0.064 0.000 0.800 288 S HN 1.005 nan 8.310 nan 0.000 0.484 289 A N 0.877 123.718 122.820 0.036 0.000 1.935 289 A HA 0.143 4.457 4.320 -0.010 0.000 0.214 289 A C 1.863 179.449 177.584 0.003 0.000 1.178 289 A CA 0.952 53.012 52.037 0.038 0.000 0.640 289 A CB -0.511 18.507 19.000 0.029 0.000 0.825 289 A HN 0.634 nan 8.150 nan 0.000 0.447 290 E N -0.372 119.803 120.200 -0.041 0.000 2.333 290 E HA -0.125 4.219 4.350 -0.010 0.000 0.198 290 E C 1.516 178.004 176.600 -0.187 0.000 1.007 290 E CA 0.895 57.228 56.400 -0.111 0.000 0.845 290 E CB -0.190 29.427 29.700 -0.138 0.000 0.766 290 E HN 0.712 nan 8.360 nan 0.000 0.507 291 I N 0.398 120.900 120.570 -0.113 0.000 2.494 291 I HA -0.147 4.017 4.170 -0.010 0.000 0.250 291 I C 2.467 178.604 176.117 0.033 0.000 1.112 291 I CA 0.584 61.833 61.300 -0.086 0.000 1.438 291 I CB 0.045 38.116 38.000 0.117 0.000 1.111 291 I HN 0.026 nan 8.210 nan 0.000 0.431 292 E N 1.223 121.476 120.200 0.087 0.000 2.265 292 E HA -0.274 4.070 4.350 -0.010 0.000 0.196 292 E C 1.963 178.649 176.600 0.145 0.000 0.996 292 E CA 1.153 57.656 56.400 0.171 0.000 0.832 292 E CB 0.251 30.081 29.700 0.217 0.000 0.756 292 E HN 0.217 nan 8.360 nan 0.000 0.491 293 K N -0.112 120.321 120.400 0.054 0.000 2.098 293 K HA 0.077 4.391 4.320 -0.010 0.000 0.203 293 K C 1.791 178.397 176.600 0.010 0.000 1.051 293 K CA 1.006 57.315 56.287 0.036 0.000 0.957 293 K CB -0.050 32.442 32.500 -0.014 0.000 0.738 293 K HN 0.116 nan 8.250 nan 0.000 0.447 294 A N 0.458 123.245 122.820 -0.054 0.000 2.014 294 A HA -0.028 4.286 4.320 -0.010 0.000 0.218 294 A C 1.966 179.557 177.584 0.011 0.000 1.163 294 A CA 0.994 53.006 52.037 -0.041 0.000 0.652 294 A CB -0.483 18.409 19.000 -0.180 0.000 0.808 294 A HN 0.254 nan 8.150 nan 0.000 0.449 295 L N 0.082 121.300 121.223 -0.009 0.000 2.131 295 L HA -0.022 4.312 4.340 -0.010 0.000 0.206 295 L C 1.860 178.705 176.870 -0.042 0.000 1.087 295 L CA 1.062 55.799 54.840 -0.171 0.000 0.767 295 L CB -0.835 40.880 42.059 -0.573 0.000 0.917 295 L HN 0.572 nan 8.230 nan 0.000 0.441 296 T N -2.487 112.139 114.554 0.120 0.000 2.813 296 T HA 0.185 4.529 4.350 -0.010 0.000 0.297 296 T C 0.710 175.494 174.700 0.140 0.000 1.036 296 T CA 0.183 62.446 62.100 0.272 0.000 1.044 296 T CB 2.290 71.414 68.868 0.426 0.000 0.993 296 T HN 0.352 nan 8.240 nan 0.000 0.535 297 K N 0.057 120.539 120.400 0.137 0.000 6.938 297 K HA -0.282 4.032 4.320 -0.010 0.000 0.476 297 K C 1.439 178.030 176.600 -0.015 0.000 0.354 297 K CA 1.448 57.768 56.287 0.054 0.000 1.968 297 K CB -1.785 30.732 32.500 0.028 0.000 0.604 297 K HN 0.703 nan 8.250 nan 0.000 0.786 298 E N 0.259 120.390 120.200 -0.115 0.000 2.046 298 E HA 0.012 4.356 4.350 -0.010 0.000 0.190 298 E C 1.581 177.919 176.600 -0.437 0.000 0.982 298 E CA 2.316 58.506 56.400 -0.351 0.000 0.800 298 E CB -0.132 29.205 29.700 -0.605 0.000 0.756 298 E HN 0.499 nan 8.360 nan 0.000 0.449 299 F N -0.372 119.608 119.950 0.050 0.000 2.731 299 F HA 0.452 4.973 4.527 -0.010 0.000 0.298 299 F C 1.178 177.059 175.800 0.136 0.000 1.106 299 F CA 0.531 58.593 58.000 0.103 0.000 1.329 299 F CB 0.633 39.714 39.000 0.135 0.000 1.100 299 F HN 0.214 nan 8.300 nan 0.000 0.592 300 G N -0.019 108.945 108.800 0.274 0.000 2.756 300 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.678 300 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.678 300 G C -1.169 173.941 174.900 0.349 0.000 1.349 300 G CA -0.752 44.508 45.100 0.266 0.000 0.847 300 G HN 0.272 nan 8.290 nan 0.000 0.548 301 W N 1.173 122.551 121.300 0.129 0.000 2.469 301 W HA 0.667 5.321 4.660 -0.010 0.000 0.320 301 W C 0.088 176.659 176.519 0.087 0.000 1.086 301 W CA -0.220 57.194 57.345 0.116 0.000 1.211 301 W CB 1.913 31.424 29.460 0.086 0.000 1.298 301 W HN 0.968 nan 8.180 nan 0.000 0.525 302 S N 5.023 120.359 115.700 -0.606 0.000 2.434 302 S HA 0.116 4.580 4.470 -0.010 0.000 0.318 302 S C 0.879 175.176 174.600 -0.504 0.000 1.062 302 S CA -0.429 57.518 58.200 -0.422 0.000 1.116 302 S CB 1.036 64.041 63.200 -0.326 0.000 0.977 302 S HN 0.566 nan 8.310 nan 0.000 0.480 303 K N 3.300 123.687 120.400 -0.022 0.000 2.211 303 K HA -0.064 4.250 4.320 -0.010 0.000 0.204 303 K C 1.752 178.381 176.600 0.048 0.000 1.047 303 K CA 2.167 58.569 56.287 0.193 0.000 0.935 303 K CB -0.514 32.128 32.500 0.237 0.000 0.728 303 K HN 0.698 nan 8.250 nan 0.000 0.452 304 T N 0.562 115.095 114.554 -0.034 0.000 2.701 304 T HA -0.073 4.271 4.350 -0.010 0.000 0.263 304 T C 1.033 175.681 174.700 -0.086 0.000 1.040 304 T CA 1.532 63.607 62.100 -0.042 0.000 1.147 304 T CB -0.196 68.646 68.868 -0.043 0.000 0.865 304 T HN 0.225 nan 8.240 nan 0.000 0.426 305 D N 0.654 120.948 120.400 -0.176 0.000 2.333 305 D HA 0.092 4.726 4.640 -0.010 0.000 0.208 305 D C 0.543 176.685 176.300 -0.263 0.000 0.984 305 D CA 0.259 54.135 54.000 -0.206 0.000 0.873 305 D CB -0.017 40.634 40.800 -0.249 0.000 0.935 305 D HN 0.365 nan 8.370 nan 0.000 0.521 306 K N 0.261 120.437 120.400 -0.373 0.000 3.096 306 K HA -0.177 4.137 4.320 -0.010 0.000 0.266 306 K C 0.062 176.165 176.600 -0.827 0.000 1.043 306 K CA 0.396 56.425 56.287 -0.430 0.000 0.758 306 K CB -1.148 31.406 32.500 0.089 0.000 1.260 306 K HN 0.101 nan 8.250 nan 0.000 0.481 307 N N -0.421 117.610 118.700 -1.115 0.000 3.229 307 N HA 0.297 5.031 4.740 -0.010 0.000 0.315 307 N C -0.875 174.168 175.510 -0.778 0.000 1.520 307 N CA -0.969 51.580 53.050 -0.835 0.000 0.769 307 N CB 0.750 38.938 38.487 -0.498 0.000 1.766 307 N HN 0.104 nan 8.380 nan 0.000 0.618 308 Y N 0.436 120.600 120.300 -0.225 0.000 2.457 308 Y HA 0.346 4.890 4.550 -0.010 0.000 0.341 308 Y C 0.582 176.418 175.900 -0.107 0.000 1.240 308 Y CA -0.574 57.496 58.100 -0.049 0.000 1.437 308 Y CB 0.204 38.737 38.460 0.122 0.000 1.328 308 Y HN 0.119 nan 8.280 nan 0.000 0.588 309 R N 2.351 122.930 120.500 0.133 0.000 2.522 309 R HA 0.557 4.891 4.340 -0.010 0.000 0.284 309 R C -0.680 175.628 176.300 0.014 0.000 1.032 309 R CA 0.539 56.657 56.100 0.031 0.000 1.049 309 R CB 0.106 30.470 30.300 0.106 0.000 0.956 309 R HN 0.928 nan 8.270 nan 0.000 0.422 310 A N 3.177 125.926 122.820 -0.117 0.000 2.571 310 A HA 0.439 4.753 4.320 -0.010 0.000 0.296 310 A C -1.544 175.958 177.584 -0.136 0.000 1.005 310 A CA -0.760 51.183 52.037 -0.157 0.000 0.682 310 A CB 1.249 20.078 19.000 -0.284 0.000 1.292 310 A HN 0.698 nan 8.150 nan 0.000 0.420 311 I N 1.095 121.607 120.570 -0.096 0.000 2.569 311 I HA 0.596 4.761 4.170 -0.010 0.000 0.290 311 I C 0.133 176.231 176.117 -0.031 0.000 1.088 311 I CA -0.336 60.941 61.300 -0.039 0.000 1.047 311 I CB 1.986 40.011 38.000 0.041 0.000 1.237 311 I HN 0.826 nan 8.210 nan 0.000 0.421 312 S N 4.767 120.472 115.700 0.007 0.000 2.576 312 S HA 0.031 4.495 4.470 -0.010 0.000 0.276 312 S C 0.927 175.565 174.600 0.064 0.000 1.339 312 S CA 0.152 58.385 58.200 0.055 0.000 1.039 312 S CB 0.514 63.791 63.200 0.129 0.000 0.902 312 S HN 0.647 nan 8.310 nan 0.000 0.516 313 Y N 5.186 125.418 120.300 -0.113 0.000 2.139 313 Y HA -0.283 4.260 4.550 -0.010 0.000 0.282 313 Y C 1.252 177.054 175.900 -0.164 0.000 1.179 313 Y CA 2.248 60.225 58.100 -0.205 0.000 1.161 313 Y CB -0.736 37.471 38.460 -0.423 0.000 0.970 313 Y HN 0.882 nan 8.280 nan 0.000 0.511 314 Y N 0.129 120.364 120.300 -0.109 0.000 2.497 314 Y HA -0.136 4.407 4.550 -0.010 0.000 0.292 314 Y C 1.926 177.733 175.900 -0.155 0.000 1.137 314 Y CA 1.377 59.357 58.100 -0.201 0.000 1.285 314 Y CB -0.217 38.234 38.460 -0.015 0.000 0.991 314 Y HN 0.235 nan 8.280 nan 0.000 0.556 315 D N -2.258 118.161 120.400 0.032 0.000 2.392 315 D HA -0.061 4.573 4.640 -0.010 0.000 0.206 315 D C -0.254 176.054 176.300 0.013 0.000 1.046 315 D CA 0.142 54.154 54.000 0.020 0.000 0.865 315 D CB -0.095 40.728 40.800 0.039 0.000 0.969 315 D HN 0.222 nan 8.370 nan 0.000 0.509 316 Y N 2.570 122.796 120.300 -0.124 0.000 2.584 316 Y HA 0.362 4.906 4.550 -0.010 0.000 0.351 316 Y C 0.087 175.911 175.900 -0.127 0.000 1.030 316 Y CA -1.136 56.901 58.100 -0.103 0.000 1.332 316 Y CB 0.097 38.508 38.460 -0.082 0.000 1.148 316 Y HN -0.153 nan 8.280 nan 0.000 0.528 317 A N 6.915 129.484 122.820 -0.419 0.000 2.492 317 A HA 0.271 4.585 4.320 -0.010 0.000 0.254 317 A C -0.688 176.655 177.584 -0.402 0.000 1.091 317 A CA -0.524 51.312 52.037 -0.336 0.000 0.768 317 A CB -0.225 18.630 19.000 -0.242 0.000 1.028 317 A HN 0.841 nan 8.150 nan 0.000 0.498 318 L N 2.708 123.812 121.223 -0.198 0.000 2.281 318 L HA 0.493 4.827 4.340 -0.010 0.000 0.285 318 L C 0.299 177.123 176.870 -0.078 0.000 1.074 318 L CA -0.393 54.391 54.840 -0.093 0.000 0.817 318 L CB 0.553 42.618 42.059 0.010 0.000 1.168 318 L HN 0.605 nan 8.230 nan 0.000 0.434 319 K N 2.877 123.235 120.400 -0.070 0.000 2.382 319 K HA 0.239 4.553 4.320 -0.010 0.000 0.275 319 K C -0.441 176.149 176.600 -0.015 0.000 1.009 319 K CA 0.274 56.529 56.287 -0.052 0.000 0.970 319 K CB 0.454 32.925 32.500 -0.048 0.000 0.934 319 K HN 0.780 nan 8.250 nan 0.000 0.479 320 T N 3.562 118.102 114.554 -0.022 0.000 2.729 320 T HA 0.419 4.763 4.350 -0.010 0.000 0.296 320 T C -2.090 172.598 174.700 -0.020 0.000 0.928 320 T CA -1.658 60.437 62.100 -0.009 0.000 1.045 320 T CB 0.453 69.310 68.868 -0.018 0.000 0.902 320 T HN 0.402 nan 8.240 nan 0.000 0.500 321 P HA 0.452 nan 4.420 nan 0.000 0.272 321 P C -0.043 177.201 177.300 -0.094 0.000 1.230 321 P CA -0.649 62.442 63.100 -0.016 0.000 0.788 321 P CB 0.249 31.973 31.700 0.040 0.000 0.949 322 A N 1.151 123.896 122.820 -0.125 0.000 2.346 322 A HA 0.175 4.489 4.320 -0.010 0.000 0.252 322 A C -0.020 177.269 177.584 -0.491 0.000 1.089 322 A CA -0.216 51.685 52.037 -0.226 0.000 0.797 322 A CB -0.173 18.732 19.000 -0.158 0.000 1.047 322 A HN 0.503 nan 8.150 nan 0.000 0.494 323 D N 1.159 121.178 120.400 -0.636 0.000 2.456 323 D HA 0.256 4.890 4.640 -0.010 0.000 0.219 323 D C 0.949 176.796 176.300 -0.755 0.000 1.126 323 D CA 0.147 53.418 54.000 -1.215 0.000 0.890 323 D CB 1.085 41.305 40.800 -0.967 0.000 1.025 323 D HN 0.498 nan 8.370 nan 0.000 0.511 324 T N 1.042 115.295 114.554 -0.502 0.000 2.614 324 T HA 0.011 4.355 4.350 -0.010 0.000 0.263 324 T C 1.437 176.170 174.700 0.055 0.000 1.055 324 T CA 1.829 63.916 62.100 -0.023 0.000 1.162 324 T CB 0.142 69.146 68.868 0.228 0.000 0.863 324 T HN 0.677 nan 8.240 nan 0.000 0.414 325 G N -0.360 108.653 108.800 0.356 0.000 3.302 325 G HA2 -0.032 3.922 3.960 -0.010 0.000 0.216 325 G HA3 -0.032 3.922 3.960 -0.010 0.000 0.216 325 G C -0.790 174.364 174.900 0.423 0.000 1.008 325 G CA -0.237 45.071 45.100 0.347 0.000 0.852 325 G HN 0.404 nan 8.290 nan 0.000 0.485 326 D N 1.268 121.906 120.400 0.398 0.000 2.593 326 D HA 0.612 5.246 4.640 -0.010 0.000 0.251 326 D C -0.060 176.082 176.300 -0.263 0.000 1.140 326 D CA 0.200 54.238 54.000 0.065 0.000 0.855 326 D CB 1.810 42.632 40.800 0.037 0.000 1.267 326 D HN 0.407 nan 8.370 nan 0.000 0.532 327 S N 1.249 116.575 115.700 -0.624 0.000 2.621 327 S HA 0.776 5.240 4.470 -0.010 0.000 0.302 327 S C -0.185 174.137 174.600 -0.464 0.000 1.093 327 S CA -0.807 56.796 58.200 -0.996 0.000 1.017 327 S CB 1.575 63.705 63.200 -1.783 0.000 1.077 327 S HN 0.349 nan 8.310 nan 0.000 0.517 328 I N 1.535 121.891 120.570 -0.357 0.000 2.418 328 I HA 0.450 4.614 4.170 -0.010 0.000 0.287 328 I C 0.714 176.730 176.117 -0.168 0.000 1.008 328 I CA -0.713 60.484 61.300 -0.172 0.000 1.104 328 I CB 1.674 39.639 38.000 -0.060 0.000 1.264 328 I HN 0.936 nan 8.210 nan 0.000 0.438 329 G N 5.713 114.442 108.800 -0.118 0.000 2.380 329 G HA2 0.458 4.412 3.960 -0.010 0.000 0.262 329 G HA3 0.458 4.412 3.960 -0.010 0.000 0.262 329 G C -0.552 174.304 174.900 -0.073 0.000 1.243 329 G CA -0.158 44.928 45.100 -0.022 0.000 0.865 329 G HN 0.355 nan 8.290 nan 0.000 0.513 330 V N 3.254 123.106 119.914 -0.103 0.000 2.378 330 V HA 0.374 4.488 4.120 -0.010 0.000 0.288 330 V C -0.244 175.721 176.094 -0.215 0.000 1.016 330 V CA -0.601 61.542 62.300 -0.263 0.000 0.840 330 V CB 1.540 33.117 31.823 -0.410 0.000 0.994 330 V HN 0.510 nan 8.190 nan 0.000 0.431 331 V N 5.779 125.533 119.914 -0.268 0.000 2.487 331 V HA 0.533 4.647 4.120 -0.010 0.000 0.298 331 V C -0.615 175.311 176.094 -0.280 0.000 1.028 331 V CA -0.569 61.649 62.300 -0.137 0.000 0.860 331 V CB 1.775 33.558 31.823 -0.066 0.000 0.991 331 V HN 0.664 nan 8.190 nan 0.000 0.427 332 F N 2.810 122.800 119.950 0.067 0.000 2.404 332 F HA 0.699 5.220 4.527 -0.010 0.000 0.339 332 F C 0.620 176.448 175.800 0.047 0.000 1.105 332 F CA -0.465 57.570 58.000 0.058 0.000 1.087 332 F CB 1.600 40.639 39.000 0.066 0.000 1.143 332 F HN 0.515 nan 8.300 nan 0.000 0.491 333 A N 3.198 126.152 122.820 0.224 0.000 2.709 333 A HA 0.429 4.743 4.320 -0.010 0.000 0.332 333 A C -0.935 176.738 177.584 0.147 0.000 1.241 333 A CA -0.566 51.557 52.037 0.143 0.000 0.782 333 A CB -0.041 19.012 19.000 0.088 0.000 1.109 333 A HN 0.629 nan 8.150 nan 0.000 0.472 334 N N 1.420 120.205 118.700 0.142 0.000 2.479 334 N HA 0.606 5.340 4.740 -0.010 0.000 0.261 334 N C 0.204 175.751 175.510 0.061 0.000 0.979 334 N CA 1.192 54.305 53.050 0.106 0.000 0.930 334 N CB 1.253 39.797 38.487 0.094 0.000 1.172 334 N HN 1.368 nan 8.380 nan 0.000 0.499 335 G N 1.480 110.310 108.800 0.050 0.000 2.566 335 G HA2 0.256 4.210 3.960 -0.010 0.000 0.599 335 G HA3 0.256 4.210 3.960 -0.010 0.000 0.599 335 G C -0.643 174.277 174.900 0.033 0.000 1.292 335 G CA -0.506 44.614 45.100 0.034 0.000 0.922 335 G HN 0.842 nan 8.290 nan 0.000 0.514 336 A N -0.209 122.626 122.820 0.026 0.000 2.511 336 A HA 0.514 4.828 4.320 -0.010 0.000 0.242 336 A C 0.915 178.506 177.584 0.011 0.000 1.069 336 A CA 0.220 52.271 52.037 0.022 0.000 0.763 336 A CB -0.081 18.932 19.000 0.022 0.000 1.001 336 A HN 1.188 nan 8.150 nan 0.000 0.498 337 I N 4.279 124.849 120.570 0.000 0.000 2.308 337 I HA 0.148 4.312 4.170 -0.010 0.000 0.293 337 I C -0.011 176.083 176.117 -0.039 0.000 1.078 337 I CA 0.083 61.370 61.300 -0.021 0.000 1.292 337 I CB 0.062 38.035 38.000 -0.044 0.000 1.423 337 I HN 0.564 nan 8.210 nan 0.000 0.493 338 M N 4.044 123.625 119.600 -0.033 0.000 2.613 338 M HA 0.318 4.792 4.480 -0.010 0.000 0.301 338 M C 0.942 177.212 176.300 -0.050 0.000 1.205 338 M CA -0.552 54.724 55.300 -0.040 0.000 0.950 338 M CB 1.269 33.853 32.600 -0.026 0.000 1.585 338 M HN 0.384 nan 8.290 nan 0.000 0.490 339 D N 0.630 120.998 120.400 -0.054 0.000 2.194 339 D HA 0.040 4.674 4.640 -0.010 0.000 0.204 339 D C 1.187 177.462 176.300 -0.043 0.000 0.964 339 D CA 0.907 54.873 54.000 -0.057 0.000 0.846 339 D CB 0.405 41.168 40.800 -0.062 0.000 0.962 339 D HN 0.773 nan 8.370 nan 0.000 0.490 340 G N 0.512 109.293 108.800 -0.033 0.000 2.735 340 G HA2 0.064 4.018 3.960 -0.010 0.000 0.192 340 G HA3 0.064 4.018 3.960 -0.010 0.000 0.192 340 G C 0.406 175.294 174.900 -0.020 0.000 1.547 340 G CA -0.333 44.752 45.100 -0.025 0.000 1.080 340 G HN -0.066 nan 8.290 nan 0.000 0.569 341 E N 0.648 120.840 120.200 -0.013 0.000 2.409 341 E HA 0.064 4.408 4.350 -0.010 0.000 0.257 341 E C 0.081 176.679 176.600 -0.003 0.000 1.150 341 E CA -0.148 56.248 56.400 -0.006 0.000 0.942 341 E CB 0.720 30.419 29.700 -0.003 0.000 0.979 341 E HN 0.483 nan 8.360 nan 0.000 0.447 342 E N 1.059 121.261 120.200 0.004 0.000 2.493 342 E HA -0.010 4.334 4.350 -0.010 0.000 0.255 342 E C -0.675 175.929 176.600 0.007 0.000 0.999 342 E CA 0.322 56.728 56.400 0.010 0.000 0.934 342 E CB 0.327 30.039 29.700 0.020 0.000 0.940 342 E HN 0.404 nan 8.360 nan 0.000 0.473 343 T N 1.224 115.781 114.554 0.004 0.000 2.906 343 T HA 0.354 4.698 4.350 -0.010 0.000 0.295 343 T C 0.019 174.722 174.700 0.004 0.000 1.075 343 T CA -0.765 61.337 62.100 0.003 0.000 1.005 343 T CB 1.912 70.780 68.868 -0.001 0.000 1.136 343 T HN 0.706 nan 8.240 nan 0.000 0.498 344 Q N 0.163 119.965 119.800 0.004 0.000 1.659 344 Q HA -0.189 4.145 4.340 -0.010 0.000 0.347 344 Q C 0.613 176.615 176.000 0.004 0.000 0.831 344 Q CA 1.400 57.205 55.803 0.003 0.000 0.873 344 Q CB -1.849 26.890 28.738 0.003 0.000 3.305 344 Q HN 1.239 nan 8.270 nan 0.000 0.659 345 G N 1.380 110.183 108.800 0.004 0.000 4.975 345 G HA2 0.553 4.507 3.960 -0.010 0.000 0.312 345 G HA3 0.553 4.507 3.960 -0.010 0.000 0.312 345 G C -0.842 174.063 174.900 0.009 0.000 1.425 345 G CA -0.005 45.098 45.100 0.004 0.000 1.076 345 G HN 0.301 nan 8.290 nan 0.000 0.586 346 N N -0.929 117.778 118.700 0.011 0.000 2.455 346 N HA 0.549 5.283 4.740 -0.010 0.000 0.278 346 N C -1.008 174.513 175.510 0.018 0.000 1.291 346 N CA -0.856 52.203 53.050 0.014 0.000 0.780 346 N CB 2.746 41.237 38.487 0.007 0.000 1.520 346 N HN -0.079 nan 8.380 nan 0.000 0.486 347 V N 0.722 120.647 119.914 0.019 0.000 2.498 347 V HA 0.481 4.595 4.120 -0.010 0.000 0.279 347 V C 0.573 176.670 176.094 0.005 0.000 1.048 347 V CA -0.389 61.924 62.300 0.021 0.000 0.967 347 V CB 1.010 32.849 31.823 0.026 0.000 0.988 347 V HN 0.793 nan 8.190 nan 0.000 0.473 348 G N 3.178 111.981 108.800 0.006 0.000 2.350 348 G HA2 0.447 4.401 3.960 -0.010 0.000 0.306 348 G HA3 0.447 4.401 3.960 -0.010 0.000 0.306 348 G C 1.042 175.934 174.900 -0.014 0.000 1.094 348 G CA 0.202 45.298 45.100 -0.007 0.000 0.953 348 G HN 0.979 nan 8.290 nan 0.000 0.420 349 G N 2.290 111.073 108.800 -0.029 0.000 2.556 349 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.220 349 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.220 349 G C 1.222 176.102 174.900 -0.033 0.000 1.156 349 G CA 1.362 46.439 45.100 -0.039 0.000 0.766 349 G HN 0.561 nan 8.290 nan 0.000 0.583 350 D N -0.232 120.151 120.400 -0.029 0.000 2.194 350 D HA -0.031 4.603 4.640 -0.010 0.000 0.204 350 D C 2.671 178.957 176.300 -0.023 0.000 0.964 350 D CA 1.304 55.288 54.000 -0.027 0.000 0.846 350 D CB -0.394 40.392 40.800 -0.024 0.000 0.962 350 D HN 0.271 nan 8.370 nan 0.000 0.490 351 T N 0.643 115.188 114.554 -0.015 0.000 2.668 351 T HA -0.104 4.240 4.350 -0.010 0.000 0.262 351 T C 2.103 176.793 174.700 -0.017 0.000 1.045 351 T CA 1.637 63.733 62.100 -0.008 0.000 1.152 351 T CB -0.621 68.252 68.868 0.009 0.000 0.864 351 T HN 0.100 nan 8.240 nan 0.000 0.419 352 T N 2.355 116.903 114.554 -0.011 0.000 2.665 352 T HA -0.155 4.189 4.350 -0.010 0.000 0.268 352 T C 2.375 177.039 174.700 -0.059 0.000 1.035 352 T CA 1.405 63.493 62.100 -0.020 0.000 1.151 352 T CB -0.731 68.136 68.868 -0.001 0.000 0.862 352 T HN 0.444 nan 8.240 nan 0.000 0.438 353 A N 1.334 124.124 122.820 -0.051 0.000 1.948 353 A HA 0.042 4.356 4.320 -0.010 0.000 0.220 353 A C 2.607 180.142 177.584 -0.081 0.000 1.177 353 A CA 2.028 54.029 52.037 -0.060 0.000 0.636 353 A CB -1.028 17.946 19.000 -0.043 0.000 0.815 353 A HN 0.554 nan 8.150 nan 0.000 0.449 354 A N -1.142 121.632 122.820 -0.077 0.000 1.968 354 A HA -0.096 4.218 4.320 -0.010 0.000 0.217 354 A C 2.092 179.583 177.584 -0.156 0.000 1.169 354 A CA 1.424 53.409 52.037 -0.085 0.000 0.638 354 A CB -0.389 18.580 19.000 -0.052 0.000 0.812 354 A HN 0.656 nan 8.150 nan 0.000 0.446 355 Q N -0.400 119.277 119.800 -0.205 0.000 2.016 355 Q HA -0.078 4.256 4.340 -0.010 0.000 0.200 355 Q C 1.931 177.610 176.000 -0.534 0.000 0.978 355 Q CA 1.588 57.123 55.803 -0.447 0.000 0.833 355 Q CB -0.338 28.201 28.738 -0.332 0.000 0.895 355 Q HN 0.696 nan 8.270 nan 0.000 0.427 356 I N 0.545 120.934 120.570 -0.302 0.000 2.315 356 I HA -0.323 3.841 4.170 -0.010 0.000 0.251 356 I C 2.583 178.593 176.117 -0.179 0.000 1.125 356 I CA 1.188 62.358 61.300 -0.216 0.000 1.392 356 I CB -0.241 37.684 38.000 -0.124 0.000 1.065 356 I HN 0.149 nan 8.210 nan 0.000 0.424 357 R N 0.665 121.070 120.500 -0.159 0.000 2.093 357 R HA -0.136 4.198 4.340 -0.010 0.000 0.224 357 R C 1.770 178.008 176.300 -0.103 0.000 1.101 357 R CA 1.379 57.416 56.100 -0.105 0.000 0.979 357 R CB -0.081 30.173 30.300 -0.076 0.000 0.877 357 R HN 0.319 nan 8.270 nan 0.000 0.441 358 D N 0.696 121.006 120.400 -0.151 0.000 2.117 358 D HA -0.150 4.484 4.640 -0.010 0.000 0.197 358 D C 1.753 178.018 176.300 -0.060 0.000 0.987 358 D CA 1.445 55.389 54.000 -0.092 0.000 0.829 358 D CB -0.240 40.509 40.800 -0.084 0.000 0.961 358 D HN 0.337 nan 8.370 nan 0.000 0.460 359 A N 1.401 124.129 122.820 -0.153 0.000 1.892 359 A HA -0.251 4.063 4.320 -0.010 0.000 0.218 359 A C 2.205 179.772 177.584 -0.029 0.000 1.188 359 A CA 2.015 54.028 52.037 -0.040 0.000 0.631 359 A CB -0.697 18.250 19.000 -0.089 0.000 0.822 359 A HN 0.196 nan 8.150 nan 0.000 0.447 360 R N -0.623 119.845 120.500 -0.053 0.000 2.152 360 R HA -0.001 4.333 4.340 -0.010 0.000 0.232 360 R C 1.464 177.752 176.300 -0.021 0.000 1.117 360 R CA 1.549 57.627 56.100 -0.037 0.000 0.981 360 R CB -0.236 30.038 30.300 -0.043 0.000 0.870 360 R HN 0.529 nan 8.270 nan 0.000 0.451 361 L N -0.257 120.957 121.223 -0.015 0.000 2.609 361 L HA 0.151 4.485 4.340 -0.010 0.000 0.230 361 L C 0.246 177.123 176.870 0.012 0.000 1.087 361 L CA -0.314 54.524 54.840 -0.003 0.000 0.874 361 L CB 0.241 42.298 42.059 -0.004 0.000 1.114 361 L HN 0.091 nan 8.230 nan 0.000 0.488 362 D N 2.102 122.516 120.400 0.023 0.000 2.352 362 D HA 0.071 4.705 4.640 -0.010 0.000 0.245 362 D C -1.532 174.783 176.300 0.025 0.000 1.224 362 D CA -2.076 51.948 54.000 0.040 0.000 0.879 362 D CB 1.468 42.311 40.800 0.073 0.000 1.057 362 D HN -0.017 nan 8.370 nan 0.000 0.491 363 P HA -0.081 nan 4.420 nan 0.000 0.226 363 P C 0.435 177.742 177.300 0.012 0.000 1.153 363 P CA 0.647 63.756 63.100 0.015 0.000 0.777 363 P CB 0.330 32.042 31.700 0.020 0.000 0.794 364 K N -0.438 119.975 120.400 0.021 0.000 2.444 364 K HA 0.157 4.471 4.320 -0.010 0.000 0.193 364 K C 0.294 176.851 176.600 -0.072 0.000 1.024 364 K CA 0.039 56.334 56.287 0.013 0.000 1.077 364 K CB 0.243 32.794 32.500 0.086 0.000 0.833 364 K HN 0.010 nan 8.250 nan 0.000 0.517 365 V N 2.096 121.973 119.914 -0.062 0.000 2.370 365 V HA 0.107 4.221 4.120 -0.010 0.000 0.279 365 V C 0.603 176.652 176.094 -0.074 0.000 1.029 365 V CA -0.297 61.944 62.300 -0.098 0.000 0.870 365 V CB 1.461 33.256 31.823 -0.047 0.000 0.984 365 V HN 0.079 nan 8.190 nan 0.000 0.451 366 K N 3.012 123.356 120.400 -0.094 0.000 2.370 366 K HA 0.522 4.836 4.320 -0.010 0.000 0.194 366 K C 0.345 176.906 176.600 -0.065 0.000 1.070 366 K CA 0.536 56.782 56.287 -0.067 0.000 0.998 366 K CB 1.236 33.697 32.500 -0.063 0.000 0.911 366 K HN 0.710 nan 8.250 nan 0.000 0.533 367 A N 0.590 123.363 122.820 -0.079 0.000 2.609 367 A HA 0.752 5.066 4.320 -0.010 0.000 0.291 367 A C -1.397 176.141 177.584 -0.077 0.000 1.096 367 A CA -0.672 51.322 52.037 -0.072 0.000 0.684 367 A CB 1.229 20.182 19.000 -0.078 0.000 1.282 367 A HN 0.047 nan 8.150 nan 0.000 0.412 368 I N 0.889 121.417 120.570 -0.070 0.000 2.466 368 I HA 0.468 4.632 4.170 -0.010 0.000 0.289 368 I C -0.941 175.126 176.117 -0.083 0.000 1.026 368 I CA -0.947 60.310 61.300 -0.070 0.000 1.078 368 I CB 2.071 40.037 38.000 -0.057 0.000 1.249 368 I HN 0.321 nan 8.210 nan 0.000 0.429 369 V N 6.628 126.475 119.914 -0.111 0.000 2.435 369 V HA 0.354 4.468 4.120 -0.010 0.000 0.290 369 V C -0.406 175.623 176.094 -0.107 0.000 1.030 369 V CA -0.661 61.572 62.300 -0.112 0.000 0.881 369 V CB 1.988 33.709 31.823 -0.170 0.000 0.983 369 V HN 0.417 nan 8.190 nan 0.000 0.445 370 L N 5.985 127.168 121.223 -0.066 0.000 2.277 370 L HA 0.614 4.948 4.340 -0.010 0.000 0.284 370 L C -0.074 176.779 176.870 -0.028 0.000 1.028 370 L CA -0.363 54.440 54.840 -0.061 0.000 0.835 370 L CB 0.925 42.965 42.059 -0.030 0.000 1.215 370 L HN 0.631 nan 8.230 nan 0.000 0.425 371 R N 4.186 124.636 120.500 -0.083 0.000 2.234 371 R HA 0.610 4.944 4.340 -0.010 0.000 0.324 371 R C -1.642 174.728 176.300 0.117 0.000 1.054 371 R CA -0.300 55.818 56.100 0.031 0.000 0.912 371 R CB 0.693 30.956 30.300 -0.061 0.000 1.030 371 R HN 0.440 nan 8.270 nan 0.000 0.455 372 V N 5.110 125.102 119.914 0.130 0.000 2.495 372 V HA 0.455 4.569 4.120 -0.010 0.000 0.298 372 V C -0.631 175.538 176.094 0.125 0.000 1.031 372 V CA -0.864 61.511 62.300 0.124 0.000 0.871 372 V CB 1.732 33.615 31.823 0.102 0.000 0.988 372 V HN 0.862 nan 8.190 nan 0.000 0.432 373 N N 2.340 121.109 118.700 0.116 0.000 2.685 373 N HA 0.373 5.107 4.740 -0.010 0.000 0.252 373 N C -1.338 174.213 175.510 0.068 0.000 1.261 373 N CA 0.037 53.138 53.050 0.084 0.000 0.768 373 N CB 1.526 40.060 38.487 0.079 0.000 1.304 373 N HN 0.655 nan 8.380 nan 0.000 0.536 374 S N 2.601 118.339 115.700 0.064 0.000 2.572 374 S HA 0.545 5.009 4.470 -0.010 0.000 0.274 374 S C -2.334 172.299 174.600 0.055 0.000 1.150 374 S CA -1.205 57.030 58.200 0.059 0.000 0.944 374 S CB 1.455 64.698 63.200 0.071 0.000 1.071 374 S HN 0.303 nan 8.310 nan 0.000 0.479 375 P HA 0.259 nan 4.420 nan 0.000 0.236 375 P C 1.004 178.349 177.300 0.075 0.000 1.177 375 P CA 1.306 64.430 63.100 0.040 0.000 0.773 375 P CB -0.188 31.529 31.700 0.027 0.000 0.878 376 G N -1.391 107.454 108.800 0.075 0.000 2.460 376 G HA2 0.278 4.232 3.960 -0.010 0.000 0.207 376 G HA3 0.278 4.232 3.960 -0.010 0.000 0.207 376 G C 0.088 175.013 174.900 0.043 0.000 1.170 376 G CA -0.053 45.094 45.100 0.078 0.000 1.151 376 G HN 0.602 nan 8.290 nan 0.000 0.575 377 G N -1.292 107.531 108.800 0.040 0.000 2.253 377 G HA2 0.418 4.372 3.960 -0.010 0.000 0.190 377 G HA3 0.418 4.372 3.960 -0.010 0.000 0.190 377 G C 0.473 175.329 174.900 -0.073 0.000 1.274 377 G CA 1.130 46.230 45.100 -0.001 0.000 1.275 377 G HN 2.375 nan 8.290 nan 0.000 0.518 378 S N 0.197 115.830 115.700 -0.111 0.000 2.498 378 S HA 0.381 4.845 4.470 -0.010 0.000 0.281 378 S C 1.675 176.105 174.600 -0.284 0.000 1.265 378 S CA 0.420 58.520 58.200 -0.168 0.000 1.071 378 S CB 1.151 64.270 63.200 -0.136 0.000 0.894 378 S HN 1.311 nan 8.310 nan 0.000 0.491 379 V N 5.182 124.882 119.914 -0.357 0.000 2.427 379 V HA -0.135 3.979 4.120 -0.010 0.000 0.248 379 V C 2.869 178.641 176.094 -0.538 0.000 1.051 379 V CA 2.245 64.172 62.300 -0.622 0.000 1.048 379 V CB -1.478 29.989 31.823 -0.592 0.000 0.666 379 V HN 1.064 nan 8.190 nan 0.000 0.456 380 T N -0.821 113.546 114.554 -0.313 0.000 2.788 380 T HA -0.132 4.212 4.350 -0.010 0.000 0.268 380 T C 1.872 176.457 174.700 -0.192 0.000 1.044 380 T CA 1.522 63.494 62.100 -0.213 0.000 1.139 380 T CB -0.422 68.363 68.868 -0.139 0.000 0.867 380 T HN 0.447 nan 8.240 nan 0.000 0.454 381 A N 1.110 123.813 122.820 -0.195 0.000 2.014 381 A HA 0.114 4.428 4.320 -0.010 0.000 0.218 381 A C 2.655 180.132 177.584 -0.177 0.000 1.163 381 A CA 1.538 53.484 52.037 -0.150 0.000 0.652 381 A CB -0.842 18.087 19.000 -0.120 0.000 0.808 381 A HN 0.537 nan 8.150 nan 0.000 0.449 382 S N -0.596 114.912 115.700 -0.319 0.000 2.387 382 S HA -0.099 4.365 4.470 -0.010 0.000 0.226 382 S C 1.990 176.469 174.600 -0.201 0.000 1.026 382 S CA 1.390 59.370 58.200 -0.367 0.000 0.972 382 S CB -0.160 62.558 63.200 -0.803 0.000 0.814 382 S HN 0.651 nan 8.310 nan 0.000 0.477 383 E N 1.458 121.531 120.200 -0.211 0.000 2.072 383 E HA -0.040 4.304 4.350 -0.010 0.000 0.190 383 E C 1.901 178.534 176.600 0.055 0.000 0.982 383 E CA 0.761 57.227 56.400 0.109 0.000 0.803 383 E CB -0.516 29.243 29.700 0.100 0.000 0.755 383 E HN 0.209 nan 8.360 nan 0.000 0.453 384 V N 0.755 120.657 119.914 -0.020 0.000 2.392 384 V HA -0.266 3.848 4.120 -0.010 0.000 0.249 384 V C 2.338 178.428 176.094 -0.007 0.000 1.059 384 V CA 1.801 64.090 62.300 -0.017 0.000 1.051 384 V CB -0.391 31.409 31.823 -0.039 0.000 0.658 384 V HN 0.305 nan 8.190 nan 0.000 0.455 385 I N -0.925 119.642 120.570 -0.006 0.000 2.193 385 I HA -0.184 3.980 4.170 -0.010 0.000 0.240 385 I C 2.738 178.868 176.117 0.022 0.000 1.084 385 I CA 1.410 62.709 61.300 -0.001 0.000 1.365 385 I CB -0.501 37.497 38.000 -0.003 0.000 1.064 385 I HN 0.179 nan 8.210 nan 0.000 0.410 386 R N 1.245 121.790 120.500 0.075 0.000 2.112 386 R HA -0.251 4.083 4.340 -0.010 0.000 0.242 386 R C 2.336 178.652 176.300 0.027 0.000 1.137 386 R CA 2.104 58.251 56.100 0.077 0.000 0.944 386 R CB -0.360 30.050 30.300 0.184 0.000 0.857 386 R HN 0.392 nan 8.270 nan 0.000 0.435 387 A N 0.897 123.739 122.820 0.036 0.000 1.902 387 A HA -0.169 4.145 4.320 -0.010 0.000 0.217 387 A C 2.015 179.593 177.584 -0.010 0.000 1.181 387 A CA 1.412 53.455 52.037 0.009 0.000 0.623 387 A CB -0.430 18.579 19.000 0.015 0.000 0.818 387 A HN 0.345 nan 8.150 nan 0.000 0.443 388 E N -0.474 119.717 120.200 -0.014 0.000 2.051 388 E HA -0.162 4.182 4.350 -0.010 0.000 0.192 388 E C 1.986 178.565 176.600 -0.035 0.000 0.991 388 E CA 1.009 57.392 56.400 -0.029 0.000 0.799 388 E CB -0.468 29.208 29.700 -0.040 0.000 0.748 388 E HN 0.442 nan 8.360 nan 0.000 0.449 389 L N 0.831 122.035 121.223 -0.032 0.000 2.042 389 L HA -0.161 4.173 4.340 -0.010 0.000 0.210 389 L C 2.268 179.117 176.870 -0.035 0.000 1.076 389 L CA 1.993 56.811 54.840 -0.036 0.000 0.749 389 L CB -0.840 41.200 42.059 -0.032 0.000 0.893 389 L HN 0.069 nan 8.230 nan 0.000 0.432 390 A N -1.289 121.511 122.820 -0.033 0.000 1.972 390 A HA -0.081 4.233 4.320 -0.010 0.000 0.219 390 A C 2.396 179.961 177.584 -0.031 0.000 1.169 390 A CA 1.609 53.624 52.037 -0.036 0.000 0.635 390 A CB -0.806 18.171 19.000 -0.039 0.000 0.810 390 A HN 0.479 nan 8.150 nan 0.000 0.446 391 A N -0.225 122.578 122.820 -0.029 0.000 1.898 391 A HA 0.301 4.615 4.320 -0.010 0.000 0.214 391 A C 2.485 180.052 177.584 -0.029 0.000 1.183 391 A CA 1.600 53.621 52.037 -0.027 0.000 0.622 391 A CB -0.975 18.010 19.000 -0.026 0.000 0.824 391 A HN 0.983 nan 8.150 nan 0.000 0.444 392 A N 0.028 122.828 122.820 -0.034 0.000 1.908 392 A HA -0.219 4.095 4.320 -0.010 0.000 0.218 392 A C 2.251 179.817 177.584 -0.030 0.000 1.181 392 A CA 1.924 53.940 52.037 -0.035 0.000 0.627 392 A CB -0.525 18.449 19.000 -0.044 0.000 0.818 392 A HN 0.563 nan 8.150 nan 0.000 0.445 393 R N -0.486 119.996 120.500 -0.029 0.000 2.073 393 R HA -0.084 4.250 4.340 -0.010 0.000 0.234 393 R C 2.302 178.590 176.300 -0.020 0.000 1.134 393 R CA 1.474 57.560 56.100 -0.024 0.000 0.952 393 R CB -0.432 29.853 30.300 -0.023 0.000 0.850 393 R HN 0.427 nan 8.270 nan 0.000 0.433 394 A N 0.612 123.420 122.820 -0.021 0.000 1.972 394 A HA -0.047 4.267 4.320 -0.010 0.000 0.219 394 A C 2.140 179.714 177.584 -0.016 0.000 1.169 394 A CA 1.504 53.530 52.037 -0.018 0.000 0.635 394 A CB -0.563 18.425 19.000 -0.019 0.000 0.810 394 A HN 0.520 nan 8.150 nan 0.000 0.446 395 A N -1.833 120.976 122.820 -0.018 0.000 2.255 395 A HA 0.390 4.704 4.320 -0.010 0.000 0.206 395 A C 1.832 179.406 177.584 -0.016 0.000 1.193 395 A CA 1.267 53.294 52.037 -0.017 0.000 0.794 395 A CB -1.021 17.968 19.000 -0.019 0.000 0.794 395 A HN 1.843 nan 8.150 nan 0.000 0.481 396 G N -0.938 107.852 108.800 -0.017 0.000 2.234 396 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.235 396 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.235 396 G C 0.276 175.164 174.900 -0.021 0.000 0.997 396 G CA 0.293 45.383 45.100 -0.017 0.000 0.623 396 G HN 0.532 nan 8.290 nan 0.000 0.514 397 K N 2.187 122.572 120.400 -0.025 0.000 2.338 397 K HA 0.432 4.746 4.320 -0.010 0.000 0.290 397 K C -2.361 174.220 176.600 -0.031 0.000 1.069 397 K CA -1.579 54.690 56.287 -0.031 0.000 0.941 397 K CB 0.931 33.410 32.500 -0.035 0.000 1.023 397 K HN 0.128 nan 8.250 nan 0.000 0.477 398 P HA -0.077 nan 4.420 nan 0.000 0.265 398 P C -0.848 176.433 177.300 -0.033 0.000 1.187 398 P CA -0.079 63.003 63.100 -0.029 0.000 0.766 398 P CB 0.614 32.292 31.700 -0.036 0.000 0.820 399 V N 4.952 124.853 119.914 -0.021 0.000 2.409 399 V HA 0.288 4.402 4.120 -0.010 0.000 0.291 399 V C 0.041 176.135 176.094 0.001 0.000 1.020 399 V CA -0.477 61.809 62.300 -0.022 0.000 0.848 399 V CB 1.939 33.747 31.823 -0.025 0.000 0.990 399 V HN 0.206 nan 8.190 nan 0.000 0.430 400 V N 5.717 125.627 119.914 -0.007 0.000 2.495 400 V HA 0.495 4.609 4.120 -0.010 0.000 0.298 400 V C -0.127 175.977 176.094 0.016 0.000 1.031 400 V CA -0.735 61.583 62.300 0.030 0.000 0.871 400 V CB 2.067 33.897 31.823 0.012 0.000 0.988 400 V HN 0.559 nan 8.190 nan 0.000 0.432 401 V N 3.337 123.276 119.914 0.042 0.000 2.481 401 V HA 0.450 4.564 4.120 -0.010 0.000 0.286 401 V C 0.394 176.528 176.094 0.067 0.000 1.042 401 V CA -0.060 62.263 62.300 0.038 0.000 0.928 401 V CB 1.873 33.711 31.823 0.025 0.000 0.986 401 V HN 0.898 nan 8.190 nan 0.000 0.462 402 S N 6.648 122.398 115.700 0.084 0.000 2.498 402 S HA 0.599 5.063 4.470 -0.010 0.000 0.324 402 S C -0.442 174.233 174.600 0.125 0.000 1.071 402 S CA -0.787 57.488 58.200 0.125 0.000 1.113 402 S CB 0.286 63.622 63.200 0.226 0.000 0.976 402 S HN 0.616 nan 8.310 nan 0.000 0.462 403 M N 4.327 123.993 119.600 0.109 0.000 2.144 403 M HA 0.381 4.855 4.480 -0.010 0.000 0.356 403 M C 0.782 177.139 176.300 0.094 0.000 1.217 403 M CA -0.508 54.856 55.300 0.105 0.000 1.087 403 M CB 1.233 33.897 32.600 0.106 0.000 1.609 403 M HN 0.750 nan 8.290 nan 0.000 0.467 404 G N 1.248 110.102 108.800 0.091 0.000 4.928 404 G HA2 0.520 4.474 3.960 -0.010 0.000 0.321 404 G HA3 0.520 4.474 3.960 -0.010 0.000 0.321 404 G C 0.595 175.520 174.900 0.042 0.000 1.455 404 G CA 0.184 45.323 45.100 0.065 0.000 1.081 404 G HN 1.046 nan 8.290 nan 0.000 0.569 405 G N 0.761 109.582 108.800 0.034 0.000 2.981 405 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.199 405 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.199 405 G C 0.127 175.020 174.900 -0.012 0.000 1.586 405 G CA -0.114 44.990 45.100 0.008 0.000 1.162 405 G HN 0.510 nan 8.290 nan 0.000 0.538 406 M N 0.792 120.395 119.600 0.004 0.000 2.386 406 M HA 0.672 5.146 4.480 -0.010 0.000 0.293 406 M C -0.789 175.542 176.300 0.051 0.000 1.120 406 M CA -0.148 55.152 55.300 -0.001 0.000 0.909 406 M CB 2.636 35.220 32.600 -0.028 0.000 1.661 406 M HN 1.055 nan 8.290 nan 0.000 0.452 407 A N 2.190 125.056 122.820 0.077 0.000 3.422 407 A HA 0.767 5.081 4.320 -0.010 0.000 0.271 407 A C -0.842 176.857 177.584 0.192 0.000 1.104 407 A CA -0.392 51.730 52.037 0.143 0.000 0.899 407 A CB 0.371 19.474 19.000 0.172 0.000 1.309 407 A HN 0.846 nan 8.150 nan 0.000 0.580 408 A N -0.194 122.715 122.820 0.148 0.000 2.350 408 A HA 0.928 5.242 4.320 -0.010 0.000 0.318 408 A C 0.934 178.665 177.584 0.244 0.000 1.132 408 A CA 0.389 52.523 52.037 0.161 0.000 0.811 408 A CB 0.950 19.975 19.000 0.041 0.000 1.313 408 A HN 1.956 nan 8.150 nan 0.000 0.454 409 S N -0.371 115.524 115.700 0.325 0.000 4.112 409 S HA -0.273 4.191 4.470 -0.010 0.000 0.602 409 S C 1.690 176.573 174.600 0.471 0.000 1.939 409 S CA 2.691 61.159 58.200 0.447 0.000 4.230 409 S CB -1.685 61.692 63.200 0.295 0.000 0.245 409 S HN 2.415 nan 8.310 nan 0.000 0.530 410 G N 0.776 109.720 108.800 0.240 0.000 2.450 410 G HA2 0.046 4.000 3.960 -0.010 0.000 0.220 410 G HA3 0.046 4.000 3.960 -0.010 0.000 0.220 410 G C 1.524 176.526 174.900 0.170 0.000 1.130 410 G CA 1.310 46.467 45.100 0.095 0.000 0.760 410 G HN 1.339 nan 8.290 nan 0.000 0.557 411 G N -0.604 108.308 108.800 0.187 0.000 2.448 411 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.219 411 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.219 411 G C 1.567 176.613 174.900 0.243 0.000 1.127 411 G CA 0.999 46.203 45.100 0.174 0.000 0.766 411 G HN 0.455 nan 8.290 nan 0.000 0.552 412 Y N -0.570 119.865 120.300 0.224 0.000 2.314 412 Y HA 0.072 4.616 4.550 -0.010 0.000 0.294 412 Y C 2.431 178.508 175.900 0.295 0.000 1.119 412 Y CA 0.499 58.749 58.100 0.250 0.000 1.179 412 Y CB -0.252 38.381 38.460 0.289 0.000 1.025 412 Y HN 0.247 nan 8.280 nan 0.000 0.541 413 W N 2.312 123.667 121.300 0.091 0.000 2.304 413 W HA -0.299 4.356 4.660 -0.009 0.000 0.315 413 W C 2.064 178.479 176.519 -0.173 0.000 1.233 413 W CA 3.102 60.359 57.345 -0.146 0.000 1.261 413 W CB -0.725 28.535 29.460 -0.334 0.000 1.150 413 W HN 0.350 nan 8.180 nan 0.000 0.494 414 I N -1.092 119.616 120.570 0.230 0.000 2.830 414 I HA -0.125 4.039 4.170 -0.010 0.000 0.263 414 I C 1.794 177.903 176.117 -0.014 0.000 1.230 414 I CA 1.545 62.915 61.300 0.117 0.000 1.480 414 I CB -0.739 37.311 38.000 0.082 0.000 1.095 414 I HN -0.250 nan 8.210 nan 0.000 0.455 415 S N 0.963 116.597 115.700 -0.110 0.000 2.503 415 S HA -0.055 4.409 4.470 -0.010 0.000 0.217 415 S C 2.010 176.456 174.600 -0.258 0.000 0.999 415 S CA 1.149 59.248 58.200 -0.169 0.000 0.914 415 S CB -0.231 62.855 63.200 -0.190 0.000 0.782 415 S HN 0.747 nan 8.310 nan 0.000 0.520 416 T N 1.041 115.389 114.554 -0.343 0.000 2.881 416 T HA -0.020 4.324 4.350 -0.010 0.000 0.270 416 T C -0.959 173.629 174.700 -0.187 0.000 1.068 416 T CA 0.906 62.816 62.100 -0.317 0.000 1.131 416 T CB -1.699 66.971 68.868 -0.330 0.000 0.871 416 T HN 0.278 nan 8.240 nan 0.000 0.479 417 P HA 0.276 nan 4.420 nan 0.000 0.230 417 P C 0.473 177.733 177.300 -0.067 0.000 1.158 417 P CA 0.376 63.418 63.100 -0.097 0.000 0.769 417 P CB -0.358 31.299 31.700 -0.071 0.000 0.807 418 A N 0.388 123.171 122.820 -0.062 0.000 2.462 418 A HA 0.056 4.370 4.320 -0.010 0.000 0.243 418 A C 1.569 179.162 177.584 0.015 0.000 1.076 418 A CA -0.204 51.822 52.037 -0.020 0.000 0.773 418 A CB -0.179 18.814 19.000 -0.011 0.000 1.010 418 A HN 0.056 nan 8.150 nan 0.000 0.493 419 N N -0.480 118.248 118.700 0.047 0.000 2.137 419 N HA -0.151 4.583 4.740 -0.010 0.000 0.190 419 N C -0.566 175.062 175.510 0.196 0.000 1.017 419 N CA 1.791 54.900 53.050 0.099 0.000 0.859 419 N CB -0.122 38.414 38.487 0.082 0.000 1.002 419 N HN 0.728 nan 8.380 nan 0.000 0.428 420 Y N -0.542 119.753 120.300 -0.010 0.000 2.482 420 Y HA 0.430 4.974 4.550 -0.010 0.000 0.334 420 Y C -1.388 174.511 175.900 -0.001 0.000 1.091 420 Y CA -0.718 57.381 58.100 -0.001 0.000 1.027 420 Y CB 1.365 39.820 38.460 -0.009 0.000 1.306 420 Y HN -0.231 nan 8.280 nan 0.000 0.446 421 I N 6.355 126.802 120.570 -0.205 0.000 2.418 421 I HA 0.504 4.668 4.170 -0.010 0.000 0.287 421 I C -1.013 175.042 176.117 -0.103 0.000 1.008 421 I CA -1.088 60.162 61.300 -0.084 0.000 1.104 421 I CB 1.767 39.739 38.000 -0.045 0.000 1.264 421 I HN 0.396 nan 8.210 nan 0.000 0.438 422 V N 5.987 125.923 119.914 0.037 0.000 2.459 422 V HA 0.928 5.042 4.120 -0.010 0.000 0.295 422 V C -0.403 175.730 176.094 0.065 0.000 1.029 422 V CA -0.056 62.279 62.300 0.058 0.000 0.874 422 V CB 1.444 33.343 31.823 0.127 0.000 0.985 422 V HN 0.797 nan 8.190 nan 0.000 0.438 423 A N 4.649 127.502 122.820 0.056 0.000 2.374 423 A HA 0.682 4.996 4.320 -0.010 0.000 0.317 423 A C -0.307 177.317 177.584 0.067 0.000 1.094 423 A CA -0.862 51.215 52.037 0.067 0.000 0.765 423 A CB 1.122 20.162 19.000 0.067 0.000 1.268 423 A HN 1.083 nan 8.150 nan 0.000 0.438 424 N N 1.660 120.403 118.700 0.071 0.000 2.508 424 N HA 0.290 5.024 4.740 -0.010 0.000 0.264 424 N C -1.530 174.031 175.510 0.085 0.000 1.216 424 N CA -1.352 51.746 53.050 0.079 0.000 0.943 424 N CB 0.974 39.510 38.487 0.081 0.000 1.113 424 N HN 0.291 nan 8.380 nan 0.000 0.447 425 P HA -0.081 nan 4.420 nan 0.000 0.221 425 P C 0.206 177.579 177.300 0.122 0.000 1.145 425 P CA 1.177 64.336 63.100 0.098 0.000 0.795 425 P CB 0.228 31.988 31.700 0.100 0.000 0.775 426 S N -1.794 113.983 115.700 0.129 0.000 2.575 426 S HA 0.052 4.516 4.470 -0.010 0.000 0.215 426 S C 0.783 175.444 174.600 0.102 0.000 0.966 426 S CA 0.183 58.471 58.200 0.146 0.000 0.911 426 S CB -0.716 62.585 63.200 0.168 0.000 0.780 426 S HN 0.192 nan 8.310 nan 0.000 0.514 427 T N 3.135 117.738 114.554 0.081 0.000 2.946 427 T HA 0.114 4.458 4.350 -0.010 0.000 0.311 427 T C -0.411 174.305 174.700 0.026 0.000 1.063 427 T CA 0.227 62.358 62.100 0.051 0.000 1.139 427 T CB 0.228 69.134 68.868 0.063 0.000 0.994 427 T HN -0.067 nan 8.240 nan 0.000 0.547 428 L N 3.684 124.883 121.223 -0.039 0.000 2.262 428 L HA 0.491 4.825 4.340 -0.010 0.000 0.288 428 L C 0.584 177.412 176.870 -0.070 0.000 1.035 428 L CA 0.371 55.133 54.840 -0.130 0.000 0.820 428 L CB 0.823 42.681 42.059 -0.335 0.000 1.204 428 L HN 0.802 nan 8.230 nan 0.000 0.424 429 T N 1.280 115.827 114.554 -0.013 0.000 2.573 429 T HA 0.795 5.139 4.350 -0.010 0.000 0.259 429 T C 0.569 175.268 174.700 -0.002 0.000 0.886 429 T CA 0.331 62.449 62.100 0.030 0.000 1.110 429 T CB 0.907 69.828 68.868 0.089 0.000 1.421 429 T HN 0.853 nan 8.240 nan 0.000 0.523 430 G N 1.030 109.778 108.800 -0.088 0.000 2.543 430 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.286 430 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.286 430 G C 0.680 175.533 174.900 -0.078 0.000 1.153 430 G CA 0.969 45.989 45.100 -0.134 0.000 0.968 430 G HN 2.055 nan 8.290 nan 0.000 0.544 431 S N -0.876 114.759 115.700 -0.108 0.000 3.581 431 S HA -0.230 4.234 4.470 -0.010 0.000 0.354 431 S C 0.700 175.331 174.600 0.051 0.000 1.059 431 S CA 1.171 59.348 58.200 -0.038 0.000 1.060 431 S CB -1.638 61.557 63.200 -0.008 0.000 0.908 431 S HN 1.329 nan 8.310 nan 0.000 0.475 432 I N 1.899 122.412 120.570 -0.094 0.000 2.573 432 I HA 0.404 4.568 4.170 -0.010 0.000 0.295 432 I C 1.178 177.208 176.117 -0.146 0.000 1.141 432 I CA 0.761 61.794 61.300 -0.445 0.000 1.364 432 I CB -0.441 37.179 38.000 -0.633 0.000 1.447 432 I HN 0.487 nan 8.210 nan 0.000 0.571 433 G N 6.487 115.380 108.800 0.155 0.000 2.356 433 G HA2 0.590 4.544 3.960 -0.010 0.000 0.294 433 G HA3 0.590 4.544 3.960 -0.010 0.000 0.294 433 G C -1.777 173.459 174.900 0.559 0.000 1.423 433 G CA -0.548 44.825 45.100 0.455 0.000 0.806 433 G HN 0.383 nan 8.290 nan 0.000 0.527 434 I N 0.249 121.120 120.570 0.501 0.000 2.743 434 I HA 0.708 4.872 4.170 -0.010 0.000 0.292 434 I C -1.561 174.839 176.117 0.471 0.000 1.343 434 I CA -1.034 60.565 61.300 0.499 0.000 1.038 434 I CB 2.046 40.345 38.000 0.498 0.000 1.311 434 I HN 0.819 nan 8.210 nan 0.000 0.426 435 F N 5.499 125.539 119.950 0.150 0.000 2.711 435 F HA 0.983 5.502 4.527 -0.013 0.000 0.313 435 F C -0.895 174.961 175.800 0.093 0.000 1.141 435 F CA -0.990 57.081 58.000 0.118 0.000 0.941 435 F CB 1.449 40.505 39.000 0.093 0.000 1.349 435 F HN 0.476 nan 8.300 nan 0.000 0.464 436 G N 0.619 109.281 108.800 -0.229 0.000 2.732 436 G HA2 0.600 4.554 3.960 -0.010 0.000 0.296 436 G HA3 0.600 4.554 3.960 -0.010 0.000 0.296 436 G C -2.613 172.243 174.900 -0.073 0.000 1.448 436 G CA -0.855 44.031 45.100 -0.356 0.000 0.911 436 G HN 0.899 nan 8.290 nan 0.000 0.528 437 V N 2.303 122.107 119.914 -0.182 0.000 2.656 437 V HA 0.630 4.744 4.120 -0.010 0.000 0.307 437 V C -0.722 175.324 176.094 -0.080 0.000 1.051 437 V CA -0.915 61.300 62.300 -0.141 0.000 0.893 437 V CB 1.826 33.375 31.823 -0.457 0.000 0.999 437 V HN 0.654 nan 8.190 nan 0.000 0.426 438 I N 3.530 124.128 120.570 0.047 0.000 2.466 438 I HA 0.554 4.718 4.170 -0.010 0.000 0.289 438 I C 0.103 176.277 176.117 0.095 0.000 1.026 438 I CA -0.266 61.081 61.300 0.077 0.000 1.078 438 I CB 2.025 40.123 38.000 0.163 0.000 1.249 438 I HN 0.802 nan 8.210 nan 0.000 0.429 439 T N 1.478 116.061 114.554 0.047 0.000 2.829 439 T HA 0.806 5.150 4.350 -0.010 0.000 0.280 439 T C -0.008 174.734 174.700 0.071 0.000 0.999 439 T CA -0.677 61.460 62.100 0.062 0.000 0.983 439 T CB 2.069 70.959 68.868 0.037 0.000 0.968 439 T HN 0.695 nan 8.240 nan 0.000 0.446 440 T N -1.458 113.150 114.554 0.089 0.000 2.916 440 T HA 0.612 4.956 4.350 -0.010 0.000 0.292 440 T C 0.591 175.319 174.700 0.046 0.000 1.055 440 T CA -0.414 61.726 62.100 0.067 0.000 1.009 440 T CB 1.595 70.516 68.868 0.088 0.000 1.118 440 T HN 1.158 nan 8.240 nan 0.000 0.497 441 V N -0.794 119.137 119.914 0.028 0.000 3.070 441 V HA 0.316 4.430 4.120 -0.010 0.000 0.345 441 V C 1.853 177.949 176.094 0.004 0.000 1.403 441 V CA 0.233 62.540 62.300 0.012 0.000 1.155 441 V CB -0.384 31.439 31.823 0.001 0.000 1.140 441 V HN 0.957 nan 8.190 nan 0.000 0.505 442 E N 1.948 122.159 120.200 0.018 0.000 2.097 442 E HA -0.288 4.056 4.350 -0.010 0.000 0.196 442 E C 1.176 177.776 176.600 -0.000 0.000 1.000 442 E CA 2.164 58.573 56.400 0.015 0.000 0.804 442 E CB -0.623 29.101 29.700 0.040 0.000 0.740 442 E HN 0.630 nan 8.360 nan 0.000 0.454 443 N N 0.730 119.436 118.700 0.009 0.000 2.409 443 N HA -0.006 4.728 4.740 -0.010 0.000 0.179 443 N C 1.831 177.329 175.510 -0.019 0.000 1.032 443 N CA 1.142 54.193 53.050 0.002 0.000 0.898 443 N CB -0.038 38.457 38.487 0.014 0.000 0.971 443 N HN 0.195 nan 8.380 nan 0.000 0.441 444 S N 1.307 116.994 115.700 -0.021 0.000 2.348 444 S HA 0.086 4.550 4.470 -0.010 0.000 0.219 444 S C 2.157 176.727 174.600 -0.051 0.000 1.033 444 S CA 0.435 58.619 58.200 -0.026 0.000 0.974 444 S CB -0.349 62.841 63.200 -0.018 0.000 0.868 444 S HN 0.174 nan 8.310 nan 0.000 0.459 445 L N 2.204 123.387 121.223 -0.066 0.000 2.043 445 L HA -0.209 4.125 4.340 -0.010 0.000 0.212 445 L C 2.614 179.361 176.870 -0.204 0.000 1.075 445 L CA 1.609 56.380 54.840 -0.113 0.000 0.752 445 L CB -0.748 41.248 42.059 -0.106 0.000 0.891 445 L HN 0.403 nan 8.230 nan 0.000 0.432 446 D N 0.126 120.402 120.400 -0.206 0.000 2.133 446 D HA -0.225 4.409 4.640 -0.010 0.000 0.195 446 D C 2.121 178.337 176.300 -0.139 0.000 0.997 446 D CA 1.985 55.830 54.000 -0.259 0.000 0.840 446 D CB 0.176 40.943 40.800 -0.054 0.000 0.947 446 D HN 0.435 nan 8.370 nan 0.000 0.452 447 S N 0.412 116.068 115.700 -0.074 0.000 2.453 447 S HA -0.103 4.361 4.470 -0.010 0.000 0.231 447 S C 2.186 176.763 174.600 -0.038 0.000 1.005 447 S CA 0.622 58.800 58.200 -0.036 0.000 0.949 447 S CB -0.700 62.488 63.200 -0.020 0.000 0.774 447 S HN 0.573 nan 8.310 nan 0.000 0.510 448 I N -2.125 118.410 120.570 -0.059 0.000 3.861 448 I HA 0.573 4.737 4.170 -0.010 0.000 0.329 448 I C 1.179 177.262 176.117 -0.057 0.000 1.321 448 I CA 0.024 61.296 61.300 -0.047 0.000 1.126 448 I CB -0.617 37.358 38.000 -0.041 0.000 1.018 448 I HN 0.286 nan 8.210 nan 0.000 0.407 449 G N 1.578 110.326 108.800 -0.087 0.000 2.176 449 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.252 449 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.252 449 G C -0.026 174.808 174.900 -0.110 0.000 1.024 449 G CA 0.231 45.294 45.100 -0.063 0.000 0.755 449 G HN 0.355 nan 8.290 nan 0.000 0.507 450 V N 1.941 121.709 119.914 -0.243 0.000 2.435 450 V HA 0.680 4.794 4.120 -0.010 0.000 0.290 450 V C 0.283 176.118 176.094 -0.432 0.000 1.030 450 V CA -0.800 61.380 62.300 -0.200 0.000 0.881 450 V CB 1.579 33.337 31.823 -0.107 0.000 0.983 450 V HN 0.409 nan 8.190 nan 0.000 0.445 451 H N 1.653 120.725 119.070 0.003 0.000 2.865 451 H HA 0.616 5.173 4.556 0.002 0.000 0.372 451 H C -0.510 174.820 175.328 0.003 0.000 1.173 451 H CA -0.594 55.457 56.048 0.004 0.000 1.147 451 H CB 2.580 32.344 29.762 0.004 0.000 1.805 451 H HN 0.684 nan 8.280 nan 0.000 0.553 452 T N -0.744 113.895 114.554 0.141 0.000 2.885 452 T HA 0.486 4.830 4.350 -0.010 0.000 0.285 452 T C -0.470 174.271 174.700 0.067 0.000 1.019 452 T CA -0.826 61.320 62.100 0.076 0.000 1.010 452 T CB 2.561 71.456 68.868 0.046 0.000 1.022 452 T HN 0.494 nan 8.240 nan 0.000 0.466 453 D N -0.921 119.504 120.400 0.040 0.000 2.599 453 D HA 0.762 5.396 4.640 -0.010 0.000 0.252 453 D C -0.224 176.085 176.300 0.014 0.000 1.232 453 D CA 0.194 54.208 54.000 0.024 0.000 0.819 453 D CB 2.062 42.870 40.800 0.014 0.000 1.401 453 D HN 1.096 nan 8.370 nan 0.000 0.429 454 G N -0.812 107.993 108.800 0.008 0.000 2.325 454 G HA2 0.488 4.442 3.960 -0.010 0.000 0.295 454 G HA3 0.488 4.442 3.960 -0.010 0.000 0.295 454 G C -1.453 173.447 174.900 0.001 0.000 1.274 454 G CA -0.022 45.081 45.100 0.004 0.000 0.857 454 G HN 0.927 nan 8.290 nan 0.000 0.499 455 V N -1.456 118.458 119.914 -0.001 0.000 2.628 455 V HA 0.946 5.060 4.120 -0.010 0.000 0.306 455 V C 0.024 176.116 176.094 -0.003 0.000 1.045 455 V CA -0.098 62.201 62.300 -0.002 0.000 0.905 455 V CB 1.136 32.957 31.823 -0.003 0.000 0.997 455 V HN 1.893 nan 8.190 nan 0.000 0.436 456 S N 0.996 116.693 115.700 -0.004 0.000 2.549 456 S HA 0.548 5.012 4.470 -0.010 0.000 0.280 456 S C 0.518 175.114 174.600 -0.007 0.000 1.109 456 S CA 0.095 58.292 58.200 -0.006 0.000 0.905 456 S CB 1.780 64.976 63.200 -0.007 0.000 1.081 456 S HN 1.409 nan 8.310 nan 0.000 0.477 457 T N -1.315 113.234 114.554 -0.008 0.000 3.100 457 T HA 0.319 4.663 4.350 -0.010 0.000 0.253 457 T C 0.625 175.320 174.700 -0.009 0.000 1.118 457 T CA 0.469 62.564 62.100 -0.008 0.000 1.058 457 T CB -0.211 68.652 68.868 -0.008 0.000 0.953 457 T HN 0.845 nan 8.240 nan 0.000 0.515 458 S N 0.414 116.108 115.700 -0.010 0.000 2.537 458 S HA 0.514 4.978 4.470 -0.010 0.000 0.270 458 S C -2.644 171.948 174.600 -0.013 0.000 1.142 458 S CA -1.174 57.019 58.200 -0.012 0.000 0.870 458 S CB 1.824 65.015 63.200 -0.015 0.000 1.112 458 S HN -0.138 nan 8.310 nan 0.000 0.466 459 P HA 0.032 nan 4.420 nan 0.000 0.220 459 P C 1.183 178.470 177.300 -0.022 0.000 1.148 459 P CA 0.469 63.560 63.100 -0.015 0.000 0.803 459 P CB 0.111 31.803 31.700 -0.013 0.000 0.782 460 L N -0.948 120.260 121.223 -0.025 0.000 2.456 460 L HA -0.050 4.284 4.340 -0.010 0.000 0.224 460 L C 2.099 178.950 176.870 -0.031 0.000 1.148 460 L CA 1.243 56.063 54.840 -0.033 0.000 0.825 460 L CB -1.662 40.377 42.059 -0.034 0.000 0.937 460 L HN -0.056 nan 8.230 nan 0.000 0.450 461 A N -2.156 120.650 122.820 -0.024 0.000 2.195 461 A HA 0.029 4.343 4.320 -0.010 0.000 0.210 461 A C 0.959 178.531 177.584 -0.019 0.000 1.165 461 A CA 0.123 52.147 52.037 -0.022 0.000 0.806 461 A CB -0.143 18.847 19.000 -0.017 0.000 0.847 461 A HN 0.194 nan 8.150 nan 0.000 0.482 462 D N 0.962 121.351 120.400 -0.018 0.000 2.934 462 D HA 0.264 4.898 4.640 -0.010 0.000 0.237 462 D C -0.657 175.632 176.300 -0.018 0.000 1.158 462 D CA 0.467 54.459 54.000 -0.014 0.000 0.971 462 D CB 0.319 41.113 40.800 -0.010 0.000 1.123 462 D HN 0.045 nan 8.370 nan 0.000 0.467 463 V N 1.026 120.926 119.914 -0.022 0.000 2.315 463 V HA 0.203 4.317 4.120 -0.010 0.000 0.265 463 V C 0.194 176.275 176.094 -0.021 0.000 1.019 463 V CA -0.569 61.714 62.300 -0.027 0.000 0.824 463 V CB 1.082 32.880 31.823 -0.042 0.000 1.072 463 V HN 0.160 nan 8.190 nan 0.000 0.448 464 S N 2.626 118.319 115.700 -0.012 0.000 2.600 464 S HA 0.562 5.026 4.470 -0.010 0.000 0.300 464 S C 0.869 175.468 174.600 -0.002 0.000 1.087 464 S CA -0.623 57.572 58.200 -0.008 0.000 0.965 464 S CB 2.086 65.283 63.200 -0.005 0.000 1.089 464 S HN 0.525 nan 8.310 nan 0.000 0.496 465 I N 2.824 123.393 120.570 -0.001 0.000 2.567 465 I HA -0.103 4.061 4.170 -0.010 0.000 0.257 465 I C 2.045 178.169 176.117 0.012 0.000 1.184 465 I CA 1.953 63.257 61.300 0.006 0.000 1.451 465 I CB -0.108 37.893 38.000 0.001 0.000 1.089 465 I HN 0.934 nan 8.210 nan 0.000 0.441 466 T N -1.965 112.594 114.554 0.008 0.000 3.081 466 T HA 0.163 4.507 4.350 -0.010 0.000 0.250 466 T C 0.899 175.610 174.700 0.019 0.000 1.100 466 T CA -0.330 61.775 62.100 0.010 0.000 1.038 466 T CB -0.083 68.788 68.868 0.005 0.000 0.962 466 T HN 0.003 nan 8.240 nan 0.000 0.516 467 R N 1.683 122.195 120.500 0.019 0.000 2.428 467 R HA 0.769 5.103 4.340 -0.010 0.000 0.294 467 R C 0.345 176.663 176.300 0.031 0.000 1.000 467 R CA -0.717 55.397 56.100 0.023 0.000 0.960 467 R CB 0.795 31.102 30.300 0.012 0.000 1.076 467 R HN 0.371 nan 8.270 nan 0.000 0.475 468 A N 2.288 125.132 122.820 0.039 0.000 2.492 468 A HA 0.068 4.382 4.320 -0.010 0.000 0.236 468 A C -0.104 177.489 177.584 0.015 0.000 1.078 468 A CA -0.255 51.813 52.037 0.052 0.000 0.773 468 A CB 0.104 19.137 19.000 0.056 0.000 1.023 468 A HN 0.567 nan 8.150 nan 0.000 0.504 469 L N 3.772 124.984 121.223 -0.019 0.000 2.278 469 L HA 0.413 4.747 4.340 -0.010 0.000 0.287 469 L C -1.914 174.897 176.870 -0.098 0.000 1.072 469 L CA -1.613 53.156 54.840 -0.118 0.000 0.819 469 L CB 0.708 42.570 42.059 -0.327 0.000 1.176 469 L HN 0.474 nan 8.230 nan 0.000 0.435 470 P HA 0.225 nan 4.420 nan 0.000 0.271 470 P C -2.403 174.876 177.300 -0.034 0.000 1.218 470 P CA -1.510 61.569 63.100 -0.034 0.000 0.780 470 P CB 0.311 31.996 31.700 -0.026 0.000 0.901 471 P HA -0.187 nan 4.420 nan 0.000 0.217 471 P C 1.178 178.478 177.300 0.001 0.000 1.148 471 P CA 1.608 64.710 63.100 0.005 0.000 0.828 471 P CB 0.046 31.754 31.700 0.014 0.000 0.783 472 E N -0.625 119.568 120.200 -0.011 0.000 2.106 472 E HA -0.093 4.251 4.350 -0.010 0.000 0.192 472 E C 2.110 178.689 176.600 -0.036 0.000 0.984 472 E CA 1.408 57.797 56.400 -0.017 0.000 0.806 472 E CB -0.954 28.735 29.700 -0.019 0.000 0.750 472 E HN 0.175 nan 8.360 nan 0.000 0.458 473 A N 0.600 123.390 122.820 -0.051 0.000 1.898 473 A HA -0.194 4.120 4.320 -0.010 0.000 0.214 473 A C 2.033 179.552 177.584 -0.108 0.000 1.183 473 A CA 1.182 53.167 52.037 -0.087 0.000 0.622 473 A CB -0.402 18.543 19.000 -0.092 0.000 0.824 473 A HN 0.161 nan 8.150 nan 0.000 0.444 474 Q N -0.249 119.528 119.800 -0.038 0.000 2.045 474 Q HA -0.185 4.149 4.340 -0.010 0.000 0.206 474 Q C 2.078 178.127 176.000 0.082 0.000 0.991 474 Q CA 1.790 57.656 55.803 0.105 0.000 0.851 474 Q CB -0.398 28.430 28.738 0.151 0.000 0.911 474 Q HN 0.640 nan 8.270 nan 0.000 0.418 475 L N -0.152 121.096 121.223 0.042 0.000 2.042 475 L HA -0.218 4.116 4.340 -0.010 0.000 0.210 475 L C 2.432 179.288 176.870 -0.023 0.000 1.076 475 L CA 1.103 55.962 54.840 0.032 0.000 0.749 475 L CB -0.215 41.857 42.059 0.023 0.000 0.893 475 L HN 0.428 nan 8.230 nan 0.000 0.432 476 M N -1.723 117.834 119.600 -0.072 0.000 2.200 476 M HA -0.234 4.240 4.480 -0.010 0.000 0.265 476 M C 2.329 178.521 176.300 -0.180 0.000 1.066 476 M CA 1.637 56.877 55.300 -0.100 0.000 1.127 476 M CB -0.247 32.297 32.600 -0.094 0.000 1.379 476 M HN 0.238 nan 8.290 nan 0.000 0.420 477 M N -0.029 119.366 119.600 -0.341 0.000 2.108 477 M HA -0.254 4.220 4.480 -0.010 0.000 0.261 477 M C 2.263 178.254 176.300 -0.516 0.000 1.066 477 M CA 1.859 56.767 55.300 -0.653 0.000 1.107 477 M CB -0.267 31.545 32.600 -1.312 0.000 1.356 477 M HN 0.145 nan 8.290 nan 0.000 0.406 478 Q N 0.290 119.959 119.800 -0.218 0.000 2.119 478 Q HA -0.160 4.174 4.340 -0.010 0.000 0.201 478 Q C 1.750 177.790 176.000 0.067 0.000 0.972 478 Q CA 1.530 57.419 55.803 0.143 0.000 0.847 478 Q CB -0.400 28.504 28.738 0.276 0.000 0.903 478 Q HN 0.447 nan 8.270 nan 0.000 0.433 479 L N -0.240 120.991 121.223 0.014 0.000 2.141 479 L HA -0.007 4.327 4.340 -0.010 0.000 0.209 479 L C 2.236 179.115 176.870 0.016 0.000 1.094 479 L CA 1.864 56.718 54.840 0.023 0.000 0.763 479 L CB -0.866 41.198 42.059 0.008 0.000 0.908 479 L HN 0.255 nan 8.230 nan 0.000 0.437 480 S N -1.045 114.638 115.700 -0.030 0.000 2.387 480 S HA -0.055 4.409 4.470 -0.010 0.000 0.226 480 S C 1.944 176.560 174.600 0.027 0.000 1.026 480 S CA 0.894 59.079 58.200 -0.024 0.000 0.972 480 S CB -0.157 62.989 63.200 -0.090 0.000 0.814 480 S HN 0.374 nan 8.310 nan 0.000 0.477 481 I N 1.493 122.086 120.570 0.039 0.000 2.333 481 I HA -0.040 4.124 4.170 -0.010 0.000 0.246 481 I C 2.376 178.598 176.117 0.176 0.000 1.106 481 I CA 1.153 62.523 61.300 0.115 0.000 1.411 481 I CB -1.263 36.828 38.000 0.151 0.000 1.082 481 I HN 0.406 nan 8.210 nan 0.000 0.420 482 E N 0.789 121.076 120.200 0.146 0.000 2.070 482 E HA -0.276 4.068 4.350 -0.010 0.000 0.197 482 E C 2.013 178.730 176.600 0.195 0.000 1.004 482 E CA 1.514 58.011 56.400 0.162 0.000 0.805 482 E CB -0.162 29.607 29.700 0.116 0.000 0.744 482 E HN 0.411 nan 8.360 nan 0.000 0.451 483 N N 0.233 119.021 118.700 0.147 0.000 2.188 483 N HA -0.113 4.621 4.740 -0.010 0.000 0.184 483 N C 1.975 177.593 175.510 0.181 0.000 1.018 483 N CA 1.327 54.460 53.050 0.138 0.000 0.858 483 N CB -0.099 38.441 38.487 0.089 0.000 0.989 483 N HN 0.162 nan 8.380 nan 0.000 0.426 484 G N -0.425 108.499 108.800 0.207 0.000 2.422 484 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.218 484 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.218 484 G C 1.423 176.562 174.900 0.399 0.000 1.146 484 G CA 0.680 45.946 45.100 0.277 0.000 0.769 484 G HN 0.450 nan 8.290 nan 0.000 0.547 485 Y N 1.072 121.528 120.300 0.260 0.000 2.200 485 Y HA 0.026 4.571 4.550 -0.010 0.000 0.290 485 Y C 2.793 178.828 175.900 0.225 0.000 1.137 485 Y CA 1.981 60.250 58.100 0.282 0.000 1.163 485 Y CB -0.121 38.462 38.460 0.205 0.000 0.988 485 Y HN 0.138 nan 8.280 nan 0.000 0.518 486 K N -0.057 120.490 120.400 0.245 0.000 2.044 486 K HA -0.296 4.018 4.320 -0.010 0.000 0.210 486 K C 2.321 178.952 176.600 0.051 0.000 1.049 486 K CA 1.733 58.088 56.287 0.113 0.000 0.927 486 K CB -0.197 32.382 32.500 0.132 0.000 0.713 486 K HN 0.091 nan 8.250 nan 0.000 0.443 487 R N 0.197 120.758 120.500 0.101 0.000 2.105 487 R HA -0.134 4.200 4.340 -0.010 0.000 0.239 487 R C 1.986 178.252 176.300 -0.057 0.000 1.135 487 R CA 1.387 57.512 56.100 0.042 0.000 0.967 487 R CB -0.803 29.573 30.300 0.127 0.000 0.861 487 R HN 0.238 nan 8.270 nan 0.000 0.442 488 F N 1.191 121.030 119.950 -0.185 0.000 2.074 488 F HA -0.009 4.512 4.527 -0.011 0.000 0.293 488 F C 1.980 177.598 175.800 -0.302 0.000 1.116 488 F CA 1.235 59.055 58.000 -0.300 0.000 1.212 488 F CB -0.918 38.065 39.000 -0.029 0.000 0.998 488 F HN 0.105 nan 8.300 nan 0.000 0.471 489 I N -2.271 118.170 120.570 -0.216 0.000 2.454 489 I HA -0.218 3.946 4.170 -0.010 0.000 0.254 489 I C 1.834 177.876 176.117 -0.125 0.000 1.156 489 I CA 1.782 62.921 61.300 -0.267 0.000 1.433 489 I CB -1.345 36.437 38.000 -0.364 0.000 1.082 489 I HN 0.006 nan 8.210 nan 0.000 0.432 490 T N 2.035 116.531 114.554 -0.097 0.000 2.777 490 T HA 0.011 4.355 4.350 -0.010 0.000 0.266 490 T C 2.000 176.634 174.700 -0.110 0.000 1.040 490 T CA 1.438 63.489 62.100 -0.082 0.000 1.141 490 T CB -0.344 68.488 68.868 -0.060 0.000 0.868 490 T HN 0.323 nan 8.240 nan 0.000 0.444 491 L N 0.708 121.835 121.223 -0.161 0.000 2.083 491 L HA -0.086 4.248 4.340 -0.010 0.000 0.209 491 L C 2.596 179.376 176.870 -0.151 0.000 1.083 491 L CA 0.897 55.603 54.840 -0.223 0.000 0.752 491 L CB -0.498 41.294 42.059 -0.446 0.000 0.899 491 L HN 0.161 nan 8.230 nan 0.000 0.433 492 V N -0.398 119.477 119.914 -0.064 0.000 2.323 492 V HA -0.202 3.912 4.120 -0.010 0.000 0.244 492 V C 2.715 178.785 176.094 -0.040 0.000 1.041 492 V CA 1.512 63.814 62.300 0.004 0.000 1.025 492 V CB -0.782 31.106 31.823 0.107 0.000 0.656 492 V HN 0.453 nan 8.190 nan 0.000 0.451 493 A N 0.247 123.032 122.820 -0.059 0.000 1.903 493 A HA -0.319 3.995 4.320 -0.010 0.000 0.219 493 A C 1.978 179.504 177.584 -0.096 0.000 1.191 493 A CA 2.412 54.411 52.037 -0.063 0.000 0.638 493 A CB -0.727 18.240 19.000 -0.055 0.000 0.823 493 A HN 0.548 nan 8.150 nan 0.000 0.451 494 D N -0.297 120.032 120.400 -0.118 0.000 2.097 494 D HA -0.017 4.617 4.640 -0.010 0.000 0.195 494 D C 2.217 178.368 176.300 -0.248 0.000 0.989 494 D CA 1.651 55.557 54.000 -0.157 0.000 0.827 494 D CB -0.456 40.261 40.800 -0.139 0.000 0.966 494 D HN 0.442 nan 8.370 nan 0.000 0.456 495 A N 0.458 123.154 122.820 -0.206 0.000 1.968 495 A HA -0.055 4.259 4.320 -0.010 0.000 0.217 495 A C 1.698 179.136 177.584 -0.244 0.000 1.169 495 A CA 0.901 52.803 52.037 -0.225 0.000 0.638 495 A CB 0.038 18.937 19.000 -0.168 0.000 0.812 495 A HN -0.022 nan 8.150 nan 0.000 0.446 496 R N -0.448 119.956 120.500 -0.159 0.000 2.466 496 R HA 0.131 4.465 4.340 -0.010 0.000 0.279 496 R C -0.668 175.646 176.300 0.023 0.000 0.976 496 R CA -0.328 55.748 56.100 -0.040 0.000 1.081 496 R CB -0.705 29.606 30.300 0.018 0.000 1.215 496 R HN 0.636 nan 8.270 nan 0.000 0.546 497 H N -0.655 118.402 119.070 -0.020 0.000 2.750 497 H HA -0.156 4.394 4.556 -0.010 0.000 0.327 497 H C -0.237 175.079 175.328 -0.020 0.000 1.199 497 H CA 1.019 57.056 56.048 -0.019 0.000 1.149 497 H CB -1.283 28.469 29.762 -0.017 0.000 1.543 497 H HN 0.192 nan 8.280 nan 0.000 0.427 498 S N -0.669 115.045 115.700 0.024 0.000 2.776 498 S HA 0.669 5.133 4.470 -0.010 0.000 0.292 498 S C -0.285 174.312 174.600 -0.004 0.000 1.187 498 S CA -0.002 58.205 58.200 0.013 0.000 0.834 498 S CB 2.257 65.457 63.200 0.001 0.000 1.199 498 S HN 0.512 nan 8.310 nan 0.000 0.514 499 T N 0.144 114.695 114.554 -0.004 0.000 2.885 499 T HA 0.584 4.928 4.350 -0.010 0.000 0.285 499 T C -2.402 172.292 174.700 -0.010 0.000 1.019 499 T CA -1.845 60.251 62.100 -0.006 0.000 1.010 499 T CB 1.236 70.106 68.868 0.003 0.000 1.022 499 T HN 0.257 nan 8.240 nan 0.000 0.466 500 P HA -0.146 nan 4.420 nan 0.000 0.217 500 P C 1.194 178.501 177.300 0.011 0.000 1.151 500 P CA 1.188 64.281 63.100 -0.013 0.000 0.849 500 P CB 0.125 31.824 31.700 -0.003 0.000 0.787 501 E N -1.011 119.201 120.200 0.021 0.000 2.077 501 E HA -0.191 4.153 4.350 -0.010 0.000 0.193 501 E C 2.201 178.819 176.600 0.031 0.000 0.989 501 E CA 1.139 57.559 56.400 0.034 0.000 0.800 501 E CB -0.535 29.183 29.700 0.030 0.000 0.746 501 E HN 0.301 nan 8.360 nan 0.000 0.452 502 Q N -0.286 119.523 119.800 0.015 0.000 2.096 502 Q HA -0.037 4.297 4.340 -0.010 0.000 0.197 502 Q C 2.156 178.159 176.000 0.004 0.000 0.964 502 Q CA 0.701 56.508 55.803 0.007 0.000 0.838 502 Q CB -0.081 28.654 28.738 -0.004 0.000 0.906 502 Q HN 0.315 nan 8.270 nan 0.000 0.444 503 I N 1.498 122.065 120.570 -0.005 0.000 2.315 503 I HA -0.213 3.951 4.170 -0.010 0.000 0.248 503 I C 1.928 178.052 176.117 0.010 0.000 1.117 503 I CA 1.186 62.475 61.300 -0.018 0.000 1.404 503 I CB -1.078 36.892 38.000 -0.050 0.000 1.071 503 I HN 0.173 nan 8.210 nan 0.000 0.419 504 D N 1.348 121.773 120.400 0.041 0.000 2.106 504 D HA -0.219 4.415 4.640 -0.010 0.000 0.191 504 D C 2.128 178.514 176.300 0.144 0.000 0.997 504 D CA 1.509 55.583 54.000 0.123 0.000 0.834 504 D CB 0.045 40.935 40.800 0.151 0.000 0.956 504 D HN 0.203 nan 8.370 nan 0.000 0.448 505 K N -0.333 120.130 120.400 0.105 0.000 2.228 505 K HA -0.149 4.165 4.320 -0.010 0.000 0.205 505 K C 1.861 178.540 176.600 0.132 0.000 1.045 505 K CA 1.427 57.778 56.287 0.106 0.000 0.931 505 K CB -0.297 32.240 32.500 0.061 0.000 0.727 505 K HN 0.517 nan 8.250 nan 0.000 0.458 506 I N -4.635 116.010 120.570 0.124 0.000 4.025 506 I HA 0.300 4.464 4.170 -0.010 0.000 0.336 506 I C 0.941 177.240 176.117 0.304 0.000 1.390 506 I CA -0.400 61.032 61.300 0.219 0.000 1.099 506 I CB 0.524 38.538 38.000 0.024 0.000 1.049 506 I HN -0.112 nan 8.210 nan 0.000 0.394 507 A N 0.807 123.740 122.820 0.188 0.000 3.469 507 A HA 0.356 4.670 4.320 -0.010 0.000 0.198 507 A C 0.884 178.604 177.584 0.227 0.000 2.008 507 A CA 0.196 52.314 52.037 0.135 0.000 1.746 507 A CB -0.094 18.929 19.000 0.037 0.000 1.237 507 A HN 0.329 nan 8.150 nan 0.000 0.358 508 Q N -1.561 118.453 119.800 0.358 0.000 2.461 508 Q HA -0.246 4.088 4.340 -0.010 0.000 0.264 508 Q C 0.929 177.085 176.000 0.259 0.000 1.085 508 Q CA 1.879 57.862 55.803 0.300 0.000 1.006 508 Q CB -2.200 26.735 28.738 0.328 0.000 1.437 508 Q HN 2.203 nan 8.270 nan 0.000 0.514 509 G N -0.685 108.240 108.800 0.208 0.000 2.212 509 G HA2 -0.367 3.587 3.960 -0.010 0.000 0.266 509 G HA3 -0.367 3.587 3.960 -0.010 0.000 0.266 509 G C 0.025 174.931 174.900 0.010 0.000 0.978 509 G CA 0.425 45.597 45.100 0.120 0.000 0.632 509 G HN 0.603 nan 8.290 nan 0.000 0.537 510 H N 0.822 119.786 119.070 -0.175 0.000 3.107 510 H HA 0.316 4.867 4.556 -0.009 0.000 0.301 510 H C 0.742 175.575 175.328 -0.825 0.000 0.981 510 H CA 1.062 56.732 56.048 -0.631 0.000 1.443 510 H CB 0.951 30.072 29.762 -1.068 0.000 1.479 510 H HN 0.429 nan 8.280 nan 0.000 0.564 511 V N 7.001 126.618 119.914 -0.496 0.000 2.649 511 V HA 0.236 4.350 4.120 -0.010 0.000 0.292 511 V C -0.931 174.959 176.094 -0.341 0.000 1.055 511 V CA -0.291 61.785 62.300 -0.373 0.000 1.023 511 V CB 0.397 32.019 31.823 -0.336 0.000 0.992 511 V HN 0.732 nan 8.190 nan 0.000 0.480 512 W N 3.928 125.229 121.300 0.000 0.000 2.957 512 W HA 0.540 5.195 4.660 -0.008 0.000 0.336 512 W C 0.237 176.743 176.519 -0.022 0.000 1.087 512 W CA -0.764 56.585 57.345 0.007 0.000 1.235 512 W CB 2.071 31.487 29.460 -0.074 0.000 1.399 512 W HN 0.845 nan 8.180 nan 0.000 0.480 513 T N -0.967 113.784 114.554 0.327 0.000 2.856 513 T HA 0.226 4.570 4.350 -0.010 0.000 0.306 513 T C 1.383 176.172 174.700 0.149 0.000 1.062 513 T CA 0.229 62.450 62.100 0.202 0.000 1.083 513 T CB 1.223 70.230 68.868 0.232 0.000 0.984 513 T HN 0.699 nan 8.240 nan 0.000 0.542 514 G N 0.584 109.447 108.800 0.105 0.000 2.679 514 G HA2 -0.410 3.544 3.960 -0.010 0.000 0.222 514 G HA3 -0.410 3.544 3.960 -0.010 0.000 0.222 514 G C 1.362 176.293 174.900 0.052 0.000 1.164 514 G CA 1.570 46.716 45.100 0.076 0.000 0.769 514 G HN 0.903 nan 8.290 nan 0.000 0.610 515 Q N -0.337 119.503 119.800 0.067 0.000 2.119 515 Q HA -0.098 4.236 4.340 -0.010 0.000 0.201 515 Q C 2.086 178.077 176.000 -0.015 0.000 0.972 515 Q CA 1.640 57.464 55.803 0.036 0.000 0.847 515 Q CB -0.085 28.689 28.738 0.060 0.000 0.903 515 Q HN 0.423 nan 8.270 nan 0.000 0.433 516 D N -0.148 120.253 120.400 0.001 0.000 2.178 516 D HA -0.106 4.528 4.640 -0.010 0.000 0.202 516 D C 1.550 177.662 176.300 -0.314 0.000 0.974 516 D CA 1.249 55.165 54.000 -0.141 0.000 0.841 516 D CB -0.117 40.682 40.800 -0.001 0.000 0.953 516 D HN 0.414 nan 8.370 nan 0.000 0.478 517 A N 0.607 123.324 122.820 -0.171 0.000 2.014 517 A HA -0.128 4.186 4.320 -0.010 0.000 0.218 517 A C 2.055 179.545 177.584 -0.156 0.000 1.163 517 A CA 1.538 53.457 52.037 -0.197 0.000 0.652 517 A CB -0.188 18.779 19.000 -0.056 0.000 0.808 517 A HN 0.122 nan 8.150 nan 0.000 0.449 518 K N 0.409 120.746 120.400 -0.106 0.000 2.044 518 K HA 0.166 4.480 4.320 -0.010 0.000 0.204 518 K C 1.916 178.449 176.600 -0.112 0.000 1.049 518 K CA 1.597 57.832 56.287 -0.086 0.000 0.945 518 K CB -0.581 31.891 32.500 -0.045 0.000 0.724 518 K HN 0.208 nan 8.250 nan 0.000 0.440 519 A N 1.468 124.206 122.820 -0.136 0.000 1.972 519 A HA -0.182 4.132 4.320 -0.010 0.000 0.219 519 A C 1.702 179.169 177.584 -0.194 0.000 1.169 519 A CA 1.755 53.703 52.037 -0.148 0.000 0.635 519 A CB -0.971 17.942 19.000 -0.146 0.000 0.810 519 A HN 0.767 nan 8.150 nan 0.000 0.446 520 N N -2.550 115.981 118.700 -0.281 0.000 2.280 520 N HA 0.294 5.028 4.740 -0.010 0.000 0.192 520 N C 0.975 176.361 175.510 -0.206 0.000 1.109 520 N CA 0.788 53.657 53.050 -0.302 0.000 0.855 520 N CB 0.302 38.479 38.487 -0.517 0.000 0.974 520 N HN 0.547 nan 8.380 nan 0.000 0.482 521 G N 1.145 109.849 108.800 -0.159 0.000 2.176 521 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.232 521 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.232 521 G C 0.626 175.492 174.900 -0.057 0.000 0.986 521 G CA 0.145 45.189 45.100 -0.093 0.000 0.643 521 G HN 0.252 nan 8.290 nan 0.000 0.522 522 L N -0.440 120.734 121.223 -0.081 0.000 2.291 522 L HA 0.252 4.586 4.340 -0.010 0.000 0.214 522 L C 1.076 178.007 176.870 0.101 0.000 1.120 522 L CA 0.769 55.619 54.840 0.017 0.000 0.799 522 L CB -0.071 41.908 42.059 -0.134 0.000 0.925 522 L HN 0.203 nan 8.230 nan 0.000 0.446 523 V N -0.808 119.105 119.914 -0.002 0.000 2.914 523 V HA 0.181 4.295 4.120 -0.010 0.000 0.314 523 V C 0.072 176.093 176.094 -0.122 0.000 1.084 523 V CA -0.603 61.682 62.300 -0.026 0.000 0.963 523 V CB 2.528 34.351 31.823 -0.001 0.000 1.025 523 V HN 0.007 nan 8.190 nan 0.000 0.432 524 D N 1.103 121.349 120.400 -0.256 0.000 2.259 524 D HA 0.091 4.725 4.640 -0.010 0.000 0.216 524 D C 0.669 176.821 176.300 -0.246 0.000 0.961 524 D CA 1.072 54.834 54.000 -0.397 0.000 0.878 524 D CB 0.765 40.943 40.800 -1.037 0.000 1.009 524 D HN 0.642 nan 8.370 nan 0.000 0.490 525 S N -0.499 115.097 115.700 -0.174 0.000 2.607 525 S HA 0.597 5.061 4.470 -0.010 0.000 0.273 525 S C -1.076 173.540 174.600 0.026 0.000 1.148 525 S CA -0.968 57.231 58.200 -0.003 0.000 0.833 525 S CB 1.605 64.892 63.200 0.145 0.000 1.130 525 S HN -0.011 nan 8.310 nan 0.000 0.470 526 L N 1.584 122.836 121.223 0.048 0.000 2.295 526 L HA 0.872 5.206 4.340 -0.010 0.000 0.285 526 L C 0.860 177.774 176.870 0.074 0.000 1.035 526 L CA 0.012 54.886 54.840 0.056 0.000 0.806 526 L CB 1.171 43.260 42.059 0.051 0.000 1.214 526 L HN 1.205 nan 8.230 nan 0.000 0.426 527 G N 1.943 110.789 108.800 0.077 0.000 2.392 527 G HA2 0.434 4.388 3.960 -0.010 0.000 0.260 527 G HA3 0.434 4.388 3.960 -0.010 0.000 0.260 527 G C -2.239 172.703 174.900 0.069 0.000 1.226 527 G CA -0.043 45.106 45.100 0.081 0.000 0.913 527 G HN 0.665 nan 8.290 nan 0.000 0.483 528 D N -2.532 117.901 120.400 0.054 0.000 2.752 528 D HA 0.523 5.157 4.640 -0.010 0.000 0.313 528 D C 0.733 177.032 176.300 -0.001 0.000 1.225 528 D CA -0.713 53.281 54.000 -0.011 0.000 0.976 528 D CB 0.453 41.226 40.800 -0.044 0.000 1.443 528 D HN 0.408 nan 8.370 nan 0.000 0.515 529 F N 0.812 120.593 119.950 -0.282 0.000 2.147 529 F HA -0.205 4.316 4.527 -0.010 0.000 0.301 529 F C 1.454 177.261 175.800 0.012 0.000 1.084 529 F CA 2.038 59.971 58.000 -0.112 0.000 1.268 529 F CB -0.266 38.723 39.000 -0.019 0.000 1.009 529 F HN 0.294 nan 8.300 nan 0.000 0.486 530 D N 0.104 120.544 120.400 0.067 0.000 2.117 530 D HA -0.175 4.459 4.640 -0.010 0.000 0.197 530 D C 1.894 178.159 176.300 -0.059 0.000 0.987 530 D CA 1.608 55.635 54.000 0.045 0.000 0.829 530 D CB -0.433 40.492 40.800 0.208 0.000 0.961 530 D HN 0.392 nan 8.370 nan 0.000 0.460 531 D N 0.753 121.143 120.400 -0.017 0.000 2.144 531 D HA -0.076 4.558 4.640 -0.010 0.000 0.200 531 D C 2.051 178.314 176.300 -0.061 0.000 0.978 531 D CA 0.845 54.836 54.000 -0.016 0.000 0.833 531 D CB -0.115 40.709 40.800 0.041 0.000 0.961 531 D HN 0.098 nan 8.370 nan 0.000 0.470 532 A N 0.999 123.763 122.820 -0.094 0.000 1.883 532 A HA -0.159 4.155 4.320 -0.010 0.000 0.217 532 A C 2.577 180.028 177.584 -0.223 0.000 1.186 532 A CA 1.347 53.311 52.037 -0.122 0.000 0.624 532 A CB -0.812 18.111 19.000 -0.128 0.000 0.822 532 A HN 0.143 nan 8.150 nan 0.000 0.444 533 V N -0.347 119.347 119.914 -0.366 0.000 2.358 533 V HA -0.195 3.919 4.120 -0.010 0.000 0.246 533 V C 3.053 179.051 176.094 -0.161 0.000 1.047 533 V CA 1.853 63.963 62.300 -0.316 0.000 1.035 533 V CB -1.147 30.451 31.823 -0.374 0.000 0.658 533 V HN 0.623 nan 8.190 nan 0.000 0.452 534 A N 0.210 122.951 122.820 -0.132 0.000 1.933 534 A HA -0.256 4.058 4.320 -0.010 0.000 0.218 534 A C 2.211 179.724 177.584 -0.119 0.000 1.175 534 A CA 2.305 54.285 52.037 -0.094 0.000 0.628 534 A CB -0.450 18.511 19.000 -0.065 0.000 0.814 534 A HN 0.480 nan 8.150 nan 0.000 0.444 535 K N 0.357 120.666 120.400 -0.152 0.000 2.062 535 K HA 0.112 4.426 4.320 -0.010 0.000 0.205 535 K C 1.964 178.454 176.600 -0.183 0.000 1.051 535 K CA 1.630 57.784 56.287 -0.221 0.000 0.941 535 K CB -0.706 31.595 32.500 -0.330 0.000 0.719 535 K HN 0.271 nan 8.250 nan 0.000 0.440 536 A N 0.753 123.487 122.820 -0.142 0.000 1.908 536 A HA -0.096 4.218 4.320 -0.010 0.000 0.218 536 A C 2.400 179.925 177.584 -0.097 0.000 1.181 536 A CA 2.247 54.217 52.037 -0.112 0.000 0.627 536 A CB -1.131 17.800 19.000 -0.115 0.000 0.818 536 A HN 0.454 nan 8.150 nan 0.000 0.445 537 A N -0.719 122.046 122.820 -0.093 0.000 1.969 537 A HA -0.118 4.196 4.320 -0.010 0.000 0.218 537 A C 2.027 179.569 177.584 -0.071 0.000 1.169 537 A CA 1.647 53.640 52.037 -0.073 0.000 0.635 537 A CB -0.422 18.542 19.000 -0.061 0.000 0.810 537 A HN 0.696 nan 8.150 nan 0.000 0.445 538 E N 0.103 120.250 120.200 -0.088 0.000 2.046 538 E HA -0.125 4.219 4.350 -0.010 0.000 0.190 538 E C 1.846 178.397 176.600 -0.081 0.000 0.982 538 E CA 0.967 57.315 56.400 -0.086 0.000 0.800 538 E CB -0.210 29.423 29.700 -0.112 0.000 0.756 538 E HN 0.612 nan 8.360 nan 0.000 0.449 539 L N 0.279 121.445 121.223 -0.094 0.000 2.191 539 L HA -0.146 4.188 4.340 -0.010 0.000 0.212 539 L C 2.421 179.258 176.870 -0.055 0.000 1.103 539 L CA 1.039 55.834 54.840 -0.074 0.000 0.769 539 L CB -0.307 41.707 42.059 -0.075 0.000 0.908 539 L HN 0.222 nan 8.230 nan 0.000 0.438 540 A N -1.264 121.522 122.820 -0.057 0.000 1.909 540 A HA 0.220 4.534 4.320 -0.010 0.000 0.210 540 A C 0.055 177.615 177.584 -0.039 0.000 1.273 540 A CA 0.481 52.489 52.037 -0.047 0.000 0.654 540 A CB 0.359 19.327 19.000 -0.054 0.000 0.945 540 A HN 0.197 nan 8.150 nan 0.000 0.471 541 K N -3.108 117.268 120.400 -0.040 0.000 3.381 541 K HA 0.227 4.541 4.320 -0.010 0.000 1.032 541 K C -0.384 176.202 176.600 -0.023 0.000 0.922 541 K CA 0.688 56.957 56.287 -0.030 0.000 0.907 541 K CB -0.997 31.489 32.500 -0.022 0.000 3.324 541 K HN 1.041 nan 8.250 nan 0.000 0.168 542 V N -0.666 119.237 119.914 -0.018 0.000 0.670 542 V HA -0.082 4.032 4.120 -0.010 0.000 0.092 542 V C -1.245 174.849 176.094 0.001 0.000 1.095 542 V CA 0.738 63.035 62.300 -0.006 0.000 3.166 542 V CB -0.585 31.240 31.823 0.003 0.000 0.361 542 V HN 0.709 nan 8.190 nan 0.000 0.339 543 K N 1.691 122.100 120.400 0.016 0.000 2.507 543 K HA 0.751 5.065 4.320 -0.010 0.000 0.251 543 K C -1.168 175.467 176.600 0.059 0.000 0.943 543 K CA -0.379 55.926 56.287 0.031 0.000 0.794 543 K CB 1.820 34.342 32.500 0.038 0.000 1.188 543 K HN 0.730 nan 8.250 nan 0.000 0.428 544 Q N 1.983 121.815 119.800 0.053 0.000 2.389 544 Q HA 0.777 5.111 4.340 -0.010 0.000 0.277 544 Q C -1.065 174.992 176.000 0.095 0.000 1.082 544 Q CA -1.015 54.811 55.803 0.039 0.000 0.810 544 Q CB 1.661 30.375 28.738 -0.040 0.000 1.374 544 Q HN 0.549 nan 8.270 nan 0.000 0.422 545 W N 0.172 121.426 121.300 -0.076 0.000 2.902 545 W HA 0.671 5.325 4.660 -0.010 0.000 0.346 545 W C -1.384 175.109 176.519 -0.043 0.000 1.139 545 W CA -1.055 56.217 57.345 -0.122 0.000 1.139 545 W CB 1.039 30.462 29.460 -0.063 0.000 1.439 545 W HN 0.739 nan 8.180 nan 0.000 0.558 546 H N 2.079 121.162 119.070 0.022 0.000 2.517 546 H HA 0.466 5.016 4.556 -0.010 0.000 0.317 546 H C -0.697 174.555 175.328 -0.126 0.000 1.080 546 H CA -0.886 55.081 56.048 -0.135 0.000 1.301 546 H CB 1.812 31.587 29.762 0.022 0.000 1.425 546 H HN 0.276 nan 8.280 nan 0.000 0.471 547 L N 3.382 124.495 121.223 -0.184 0.000 2.282 547 L HA 0.259 4.593 4.340 -0.010 0.000 0.288 547 L C -0.380 176.306 176.870 -0.306 0.000 1.033 547 L CA -0.337 54.386 54.840 -0.195 0.000 0.807 547 L CB 0.981 42.852 42.059 -0.313 0.000 1.209 547 L HN 0.667 nan 8.230 nan 0.000 0.423 548 E N 2.300 122.316 120.200 -0.307 0.000 2.243 548 E HA 0.579 4.923 4.350 -0.010 0.000 0.260 548 E C -1.611 174.612 176.600 -0.629 0.000 0.985 548 E CA -0.266 55.954 56.400 -0.300 0.000 0.858 548 E CB 1.641 31.356 29.700 0.026 0.000 1.210 548 E HN 0.347 nan 8.360 nan 0.000 0.411 549 Y N 0.000 120.375 120.300 0.125 0.000 2.660 549 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 549 Y CA 0.000 58.165 58.100 0.108 0.000 1.940 549 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 549 Y HN 0.000 nan 8.280 nan 0.000 0.758