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 3ncy_1_W DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPAI MSASPGEKVT MTcSASSSVN XXXXXYMHWY QQKSGTSPKR DATA SEQUENCE WIYDTSKLAS GVPARFSGSG SGTSYSLTIS SMEAEDAATY YcQQWSYNPP DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 L N 1.998 123.238 121.223 0.028 0.000 2.324 2 L HA 0.431 4.771 4.340 0.000 0.000 0.274 2 L C -0.464 176.425 176.870 0.032 0.000 1.012 2 L CA -0.861 54.010 54.840 0.052 0.000 0.859 2 L CB 0.906 43.032 42.059 0.112 0.000 1.224 2 L HN -0.044 nan 8.230 nan 0.000 0.429 3 V N 5.643 125.577 119.914 0.033 0.000 2.715 3 V HA 0.077 4.197 4.120 0.000 0.000 0.299 3 V C 1.143 177.254 176.094 0.030 0.000 1.054 3 V CA -0.087 62.231 62.300 0.030 0.000 1.077 3 V CB 1.459 33.302 31.823 0.032 0.000 0.972 3 V HN 0.843 nan 8.190 nan 0.000 0.484 4 M N 1.143 120.758 119.600 0.025 0.000 2.657 4 M HA 0.058 4.538 4.480 0.000 0.000 0.262 4 M C 1.272 177.594 176.300 0.037 0.000 1.213 4 M CA 0.833 56.141 55.300 0.014 0.000 1.182 4 M CB -0.297 32.295 32.600 -0.013 0.000 1.303 4 M HN 0.988 nan 8.290 nan 0.000 0.501 5 T N 4.065 118.648 114.554 0.048 0.000 2.773 5 T HA -0.180 4.170 4.350 0.000 0.000 0.474 5 T C 0.042 174.782 174.700 0.066 0.000 0.782 5 T CA 0.437 62.570 62.100 0.055 0.000 2.454 5 T CB -0.933 67.964 68.868 0.049 0.000 1.629 5 T HN 0.627 nan 8.240 nan 0.000 0.500 6 Q N 2.357 122.201 119.800 0.074 0.000 2.230 6 Q HA 0.767 5.107 4.340 0.000 0.000 0.253 6 Q C -0.688 175.370 176.000 0.096 0.000 0.919 6 Q CA -1.023 54.844 55.803 0.106 0.000 0.908 6 Q CB 1.986 30.803 28.738 0.133 0.000 1.245 6 Q HN 0.378 nan 8.270 nan 0.000 0.437 7 S N 2.090 117.852 115.700 0.104 0.000 2.569 7 S HA 0.637 5.107 4.470 0.000 0.000 0.280 7 S C -2.617 172.025 174.600 0.069 0.000 1.111 7 S CA -1.210 57.033 58.200 0.072 0.000 0.887 7 S CB 1.866 65.099 63.200 0.054 0.000 1.095 7 S HN 0.630 nan 8.310 nan 0.000 0.476 8 P HA 0.334 nan 4.420 nan 0.000 0.276 8 P C 0.277 177.598 177.300 0.035 0.000 1.252 8 P CA -0.367 62.753 63.100 0.033 0.000 0.802 8 P CB 0.688 32.401 31.700 0.021 0.000 1.035 9 A N 2.207 125.043 122.820 0.027 0.000 1.841 9 A HA 0.022 4.343 4.320 0.000 0.000 0.214 9 A C 1.227 178.821 177.584 0.017 0.000 1.195 9 A CA 1.292 53.341 52.037 0.020 0.000 0.611 9 A CB -0.781 18.228 19.000 0.015 0.000 0.835 9 A HN 0.567 nan 8.150 nan 0.000 0.443 10 I N -0.390 120.190 120.570 0.017 0.000 2.647 10 I HA 0.522 4.692 4.170 0.000 0.000 0.295 10 I C -0.453 175.679 176.117 0.026 0.000 1.078 10 I CA -0.510 60.803 61.300 0.023 0.000 1.048 10 I CB 2.018 40.029 38.000 0.019 0.000 1.239 10 I HN 0.585 nan 8.210 nan 0.000 0.421 11 M N 3.310 122.931 119.600 0.036 0.000 2.622 11 M HA 0.768 5.248 4.480 0.000 0.000 0.276 11 M C -1.392 174.939 176.300 0.052 0.000 1.265 11 M CA -0.500 54.820 55.300 0.033 0.000 0.850 11 M CB 2.572 35.181 32.600 0.017 0.000 1.720 11 M HN 0.470 nan 8.290 nan 0.000 0.465 12 S N 0.493 116.225 115.700 0.054 0.000 2.549 12 S HA 1.026 5.496 4.470 0.000 0.000 0.280 12 S C -1.053 173.578 174.600 0.052 0.000 1.109 12 S CA -0.406 57.841 58.200 0.079 0.000 0.905 12 S CB 2.046 65.325 63.200 0.131 0.000 1.081 12 S HN 1.448 nan 8.310 nan 0.000 0.477 13 A N 1.305 124.152 122.820 0.045 0.000 2.574 13 A HA 0.821 5.141 4.320 0.000 0.000 0.297 13 A C -0.388 177.202 177.584 0.011 0.000 1.062 13 A CA -0.804 51.242 52.037 0.016 0.000 0.686 13 A CB 1.392 20.383 19.000 -0.014 0.000 1.285 13 A HN 0.845 nan 8.150 nan 0.000 0.403 14 S N 1.918 117.618 115.700 0.000 0.000 2.601 14 S HA 0.526 4.996 4.470 0.000 0.000 0.271 14 S C -2.557 172.032 174.600 -0.018 0.000 1.305 14 S CA -0.812 57.382 58.200 -0.011 0.000 1.022 14 S CB 0.509 63.703 63.200 -0.010 0.000 0.940 14 S HN 0.531 nan 8.310 nan 0.000 0.525 15 P HA 0.156 nan 4.420 nan 0.000 0.260 15 P C 0.908 178.195 177.300 -0.021 0.000 1.185 15 P CA 1.130 64.220 63.100 -0.018 0.000 0.763 15 P CB 0.007 31.698 31.700 -0.015 0.000 0.776 16 G N 1.977 110.760 108.800 -0.027 0.000 2.213 16 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 16 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 16 G C 0.193 175.069 174.900 -0.039 0.000 0.992 16 G CA -0.210 44.872 45.100 -0.030 0.000 0.632 16 G HN 0.600 nan 8.290 nan 0.000 0.511 17 E N 0.908 121.082 120.200 -0.042 0.000 2.349 17 E HA 0.476 4.826 4.350 0.000 0.000 0.265 17 E C 0.277 176.834 176.600 -0.071 0.000 1.064 17 E CA -0.607 55.765 56.400 -0.047 0.000 0.886 17 E CB 0.468 30.147 29.700 -0.036 0.000 1.036 17 E HN 0.287 nan 8.360 nan 0.000 0.413 18 K N 3.059 123.416 120.400 -0.073 0.000 2.276 18 K HA 0.215 4.536 4.320 0.000 0.000 0.285 18 K C -1.292 175.243 176.600 -0.107 0.000 1.062 18 K CA -0.517 55.711 56.287 -0.098 0.000 0.918 18 K CB 0.906 33.355 32.500 -0.085 0.000 1.055 18 K HN 0.233 nan 8.250 nan 0.000 0.477 19 V N 3.737 123.560 119.914 -0.151 0.000 2.547 19 V HA 0.370 4.490 4.120 0.000 0.000 0.299 19 V C -0.459 175.526 176.094 -0.181 0.000 1.040 19 V CA -0.517 61.689 62.300 -0.157 0.000 0.913 19 V CB 1.948 33.658 31.823 -0.188 0.000 0.992 19 V HN 0.912 nan 8.190 nan 0.000 0.449 20 T N 6.087 120.553 114.554 -0.147 0.000 3.186 20 T HA 0.434 4.784 4.350 0.000 0.000 0.320 20 T C -0.512 174.117 174.700 -0.119 0.000 0.955 20 T CA -0.452 61.559 62.100 -0.149 0.000 1.030 20 T CB 0.741 69.543 68.868 -0.110 0.000 1.013 20 T HN 0.677 nan 8.240 nan 0.000 0.454 21 M N 1.876 121.382 119.600 -0.157 0.000 2.336 21 M HA 0.743 5.224 4.480 0.000 0.000 0.342 21 M C 0.224 176.505 176.300 -0.031 0.000 1.128 21 M CA -0.714 54.540 55.300 -0.076 0.000 1.016 21 M CB 1.472 34.035 32.600 -0.062 0.000 1.665 21 M HN 0.512 nan 8.290 nan 0.000 0.445 22 T N -0.474 114.131 114.554 0.085 0.000 2.910 22 T HA 0.636 4.986 4.350 0.000 0.000 0.279 22 T C -0.711 174.193 174.700 0.341 0.000 0.989 22 T CA -0.668 61.534 62.100 0.171 0.000 0.968 22 T CB 1.803 70.734 68.868 0.106 0.000 1.135 22 T HN 0.944 nan 8.240 nan 0.000 0.562 23 c N 2.155 120.966 118.600 0.351 0.000 2.892 23 c HA 0.674 5.244 4.570 0.000 0.000 0.360 23 c C 0.383 174.605 174.090 0.219 0.000 1.054 23 c CA -0.482 56.024 56.329 0.295 0.000 1.326 23 c CB -0.235 42.461 42.510 0.310 0.000 1.806 23 c HN 1.128 nan 8.230 nan 0.000 0.490 24 S N 3.288 119.075 115.700 0.145 0.000 2.617 24 S HA 0.792 5.262 4.470 0.000 0.000 0.255 24 S C 0.055 174.724 174.600 0.114 0.000 1.318 24 S CA 0.453 58.725 58.200 0.119 0.000 0.978 24 S CB 0.897 64.146 63.200 0.082 0.000 0.961 24 S HN 1.838 nan 8.310 nan 0.000 0.582 25 A N 0.975 123.858 122.820 0.105 0.000 2.480 25 A HA 0.564 4.884 4.320 0.000 0.000 0.289 25 A C 0.710 178.343 177.584 0.083 0.000 1.044 25 A CA 0.110 52.204 52.037 0.095 0.000 0.761 25 A CB 0.805 19.885 19.000 0.134 0.000 1.289 25 A HN 0.950 nan 8.150 nan 0.000 0.401 26 S N 1.649 117.390 115.700 0.068 0.000 2.407 26 S HA -0.185 4.286 4.470 0.000 0.000 0.244 26 S C 1.031 175.673 174.600 0.071 0.000 1.077 26 S CA 2.692 60.928 58.200 0.061 0.000 1.159 26 S CB -0.349 62.883 63.200 0.054 0.000 1.045 26 S HN 2.173 nan 8.310 nan 0.000 0.438 27 S N -0.645 115.115 115.700 0.100 0.000 2.618 27 S HA 0.616 5.086 4.470 0.000 0.000 0.277 27 S C -0.514 174.179 174.600 0.155 0.000 1.138 27 S CA -0.477 57.793 58.200 0.117 0.000 0.844 27 S CB 1.510 64.780 63.200 0.117 0.000 1.127 27 S HN 0.368 nan 8.310 nan 0.000 0.474 28 S N 0.407 116.195 115.700 0.146 0.000 2.558 28 S HA 0.404 4.874 4.470 0.000 0.000 0.293 28 S C 0.046 174.733 174.600 0.145 0.000 1.292 28 S CA 0.088 58.371 58.200 0.138 0.000 1.063 28 S CB -0.779 62.482 63.200 0.102 0.000 0.831 28 S HN 1.674 nan 8.310 nan 0.000 0.499 29 V N 3.550 123.538 119.914 0.123 0.000 3.102 29 V HA 0.755 4.875 4.120 0.000 0.000 0.312 29 V C -0.792 175.337 176.094 0.058 0.000 1.135 29 V CA -1.146 61.164 62.300 0.016 0.000 1.022 29 V CB 2.179 33.983 31.823 -0.032 0.000 1.056 29 V HN 0.908 nan 8.190 nan 0.000 0.436 37 M N 2.848 122.076 119.600 -0.622 0.000 2.550 37 M HA 0.634 5.114 4.480 0.000 0.000 0.292 37 M C -2.013 173.871 176.300 -0.693 0.000 1.221 37 M CA -0.328 54.514 55.300 -0.764 0.000 0.873 37 M CB 1.864 33.904 32.600 -0.932 0.000 1.727 37 M HN 0.658 nan 8.290 nan 0.000 0.459 38 H N 1.414 120.279 119.070 -0.342 0.000 2.637 38 H HA 0.485 5.041 4.556 0.000 0.000 0.363 38 H C -1.788 173.187 175.328 -0.590 0.000 1.131 38 H CA -0.296 55.579 56.048 -0.288 0.000 1.183 38 H CB 1.182 30.799 29.762 -0.242 0.000 1.637 38 H HN 0.761 nan 8.280 nan 0.000 0.531 39 W N 2.178 123.368 121.300 -0.184 0.000 2.656 39 W HA 0.405 5.065 4.660 0.000 0.000 0.327 39 W C -1.017 175.403 176.519 -0.166 0.000 1.041 39 W CA -0.570 56.724 57.345 -0.085 0.000 1.229 39 W CB 0.976 30.514 29.460 0.130 0.000 1.397 39 W HN 0.411 nan 8.180 nan 0.000 0.479 40 Y N 0.895 121.514 120.300 0.532 0.000 2.524 40 Y HA 0.386 4.936 4.550 0.000 0.000 0.344 40 Y C 0.023 176.020 175.900 0.161 0.000 1.012 40 Y CA -1.596 56.737 58.100 0.388 0.000 1.068 40 Y CB 1.886 40.536 38.460 0.317 0.000 1.249 40 Y HN 0.296 nan 8.280 nan 0.000 0.468 41 Q N 3.057 122.870 119.800 0.022 0.000 2.425 41 Q HA 0.220 4.560 4.340 0.000 0.000 0.254 41 Q C -1.302 174.542 176.000 -0.259 0.000 1.032 41 Q CA -0.607 54.842 55.803 -0.589 0.000 0.798 41 Q CB 1.152 29.030 28.738 -1.434 0.000 1.210 41 Q HN 0.849 nan 8.270 nan 0.000 0.491 42 Q N 4.216 123.930 119.800 -0.143 0.000 2.331 42 Q HA 0.263 4.603 4.340 0.000 0.000 0.257 42 Q C -1.152 174.796 176.000 -0.086 0.000 0.957 42 Q CA -0.334 55.449 55.803 -0.033 0.000 0.923 42 Q CB 0.928 29.734 28.738 0.114 0.000 1.212 42 Q HN 0.382 nan 8.270 nan 0.000 0.443 43 K N 2.508 122.864 120.400 -0.074 0.000 2.253 43 K HA 0.145 4.466 4.320 0.000 0.000 0.277 43 K C -0.411 176.170 176.600 -0.031 0.000 1.053 43 K CA -0.038 56.213 56.287 -0.061 0.000 0.892 43 K CB 1.185 33.654 32.500 -0.051 0.000 1.102 43 K HN 0.935 nan 8.250 nan 0.000 0.469 44 S N 1.521 117.207 115.700 -0.023 0.000 3.484 44 S HA -0.222 4.248 4.470 0.000 0.000 0.384 44 S C 0.929 175.520 174.600 -0.014 0.000 0.932 44 S CA 0.489 58.680 58.200 -0.015 0.000 1.293 44 S CB -2.261 60.925 63.200 -0.023 0.000 0.919 44 S HN 1.189 nan 8.310 nan 0.000 0.540 45 G N 0.436 109.232 108.800 -0.007 0.000 2.353 45 G HA2 -0.342 3.618 3.960 0.000 0.000 0.258 45 G HA3 -0.342 3.618 3.960 0.000 0.000 0.258 45 G C 0.944 175.822 174.900 -0.036 0.000 1.013 45 G CA 1.218 46.307 45.100 -0.019 0.000 0.622 45 G HN 2.451 nan 8.290 nan 0.000 0.535 46 T N 0.044 114.579 114.554 -0.032 0.000 2.680 46 T HA 0.453 4.803 4.350 0.000 0.000 0.314 46 T C 1.055 175.724 174.700 -0.051 0.000 1.045 46 T CA 0.764 62.842 62.100 -0.037 0.000 1.025 46 T CB 0.792 69.645 68.868 -0.025 0.000 1.000 46 T HN 1.807 nan 8.240 nan 0.000 0.535 47 S N 1.302 116.971 115.700 -0.053 0.000 2.525 47 S HA 0.267 4.737 4.470 0.000 0.000 0.285 47 S C -2.340 172.227 174.600 -0.056 0.000 1.283 47 S CA -1.145 57.013 58.200 -0.071 0.000 1.072 47 S CB -0.675 62.489 63.200 -0.061 0.000 0.867 47 S HN 0.689 nan 8.310 nan 0.000 0.492 48 P HA 0.148 nan 4.420 nan 0.000 0.270 48 P C -0.565 176.757 177.300 0.037 0.000 1.216 48 P CA -0.046 63.027 63.100 -0.044 0.000 0.788 48 P CB 0.295 31.891 31.700 -0.174 0.000 0.883 49 K N 0.934 121.443 120.400 0.182 0.000 2.378 49 K HA 0.341 4.661 4.320 0.000 0.000 0.252 49 K C -0.273 176.677 176.600 0.583 0.000 0.931 49 K CA -0.938 55.535 56.287 0.310 0.000 0.794 49 K CB 1.888 34.606 32.500 0.362 0.000 1.181 49 K HN 0.368 nan 8.250 nan 0.000 0.425 50 R N 1.020 121.820 120.500 0.500 0.000 2.522 50 R HA 0.064 4.404 4.340 0.000 0.000 0.284 50 R C -0.515 176.084 176.300 0.500 0.000 1.032 50 R CA 0.222 56.674 56.100 0.587 0.000 1.049 50 R CB 0.254 30.752 30.300 0.330 0.000 0.956 50 R HN 0.700 nan 8.270 nan 0.000 0.422 51 W N 1.806 123.255 121.300 0.248 0.000 4.545 51 W HA 0.362 5.022 4.660 0.000 0.000 0.198 51 W C -0.309 176.328 176.519 0.196 0.000 1.012 51 W CA -0.050 57.398 57.345 0.172 0.000 1.903 51 W CB 0.773 30.328 29.460 0.158 0.000 0.746 51 W HN 0.336 nan 8.180 nan 0.000 0.948 52 I N 2.120 122.972 120.570 0.469 0.000 2.439 52 I HA 0.229 4.399 4.170 0.000 0.000 0.283 52 I C -1.037 175.316 176.117 0.394 0.000 1.023 52 I CA -1.198 60.324 61.300 0.370 0.000 1.100 52 I CB -0.111 38.139 38.000 0.416 0.000 1.238 52 I HN 0.013 nan 8.210 nan 0.000 0.445 53 Y N 3.092 123.554 120.300 0.270 0.000 2.468 53 Y HA 0.592 5.142 4.550 0.000 0.000 0.342 53 Y C 0.160 176.245 175.900 0.308 0.000 1.021 53 Y CA -1.135 57.211 58.100 0.410 0.000 1.079 53 Y CB 1.108 39.718 38.460 0.250 0.000 1.226 53 Y HN 0.507 nan 8.280 nan 0.000 0.460 54 D N 2.332 122.965 120.400 0.389 0.000 2.723 54 D HA -0.226 4.414 4.640 0.000 0.000 0.236 54 D C 0.722 177.162 176.300 0.233 0.000 1.138 54 D CA 1.580 55.747 54.000 0.278 0.000 0.676 54 D CB -1.455 39.465 40.800 0.199 0.000 1.069 54 D HN 1.005 nan 8.370 nan 0.000 0.430 55 T N -2.736 111.878 114.554 0.100 0.000 12.209 55 T HA -0.347 4.003 4.350 0.000 0.000 0.417 55 T C 1.108 175.890 174.700 0.137 0.000 1.458 55 T CA 2.937 65.127 62.100 0.151 0.000 2.409 55 T CB -1.269 67.712 68.868 0.188 0.000 2.842 55 T HN 0.655 nan 8.240 nan 0.000 0.841 56 S N -0.473 115.257 115.700 0.049 0.000 2.847 56 S HA 0.501 4.971 4.470 0.000 0.000 0.254 56 S C -0.216 174.332 174.600 -0.087 0.000 1.039 56 S CA -0.522 57.680 58.200 0.003 0.000 1.113 56 S CB 0.684 63.892 63.200 0.012 0.000 1.092 56 S HN 0.387 nan 8.310 nan 0.000 0.620 57 K N 2.126 122.377 120.400 -0.250 0.000 2.234 57 K HA 0.504 4.824 4.320 0.000 0.000 0.282 57 K C -0.526 175.864 176.600 -0.350 0.000 1.039 57 K CA -0.239 55.760 56.287 -0.480 0.000 0.928 57 K CB 0.839 32.598 32.500 -1.234 0.000 1.039 57 K HN 0.336 nan 8.250 nan 0.000 0.470 58 L N 2.893 124.033 121.223 -0.139 0.000 2.371 58 L HA 0.362 4.703 4.340 0.000 0.000 0.272 58 L C 0.752 177.672 176.870 0.084 0.000 1.124 58 L CA -0.644 54.181 54.840 -0.026 0.000 0.816 58 L CB 1.278 43.323 42.059 -0.025 0.000 1.129 58 L HN 0.751 nan 8.230 nan 0.000 0.448 59 A N 2.229 125.088 122.820 0.065 0.000 2.256 59 A HA 0.246 4.566 4.320 0.000 0.000 0.276 59 A C 1.376 178.934 177.584 -0.043 0.000 1.259 59 A CA 0.370 52.459 52.037 0.088 0.000 0.813 59 A CB 0.110 19.086 19.000 -0.040 0.000 1.200 59 A HN 0.891 nan 8.150 nan 0.000 0.506 60 S N -0.727 114.937 115.700 -0.060 0.000 2.378 60 S HA -0.122 4.348 4.470 0.000 0.000 0.221 60 S C 1.807 176.337 174.600 -0.116 0.000 1.037 60 S CA 1.731 59.891 58.200 -0.068 0.000 1.069 60 S CB -1.273 61.891 63.200 -0.060 0.000 1.006 60 S HN 1.393 nan 8.310 nan 0.000 0.423 61 G N 1.145 109.837 108.800 -0.181 0.000 2.603 61 G HA2 0.266 4.226 3.960 0.000 0.000 0.214 61 G HA3 0.266 4.226 3.960 0.000 0.000 0.214 61 G C 0.408 175.135 174.900 -0.288 0.000 1.140 61 G CA 0.157 45.145 45.100 -0.187 0.000 0.800 61 G HN 0.486 nan 8.290 nan 0.000 0.533 62 V N 3.691 123.284 119.914 -0.535 0.000 2.678 62 V HA 0.035 4.156 4.120 0.000 0.000 0.304 62 V C -1.246 174.674 176.094 -0.290 0.000 1.086 62 V CA -0.767 61.069 62.300 -0.773 0.000 1.246 62 V CB 0.412 31.667 31.823 -0.947 0.000 0.861 62 V HN 0.258 nan 8.190 nan 0.000 0.491 63 P HA 0.225 nan 4.420 nan 0.000 0.274 63 P C 0.500 177.897 177.300 0.161 0.000 1.237 63 P CA -0.237 62.914 63.100 0.085 0.000 0.793 63 P CB 1.192 33.017 31.700 0.209 0.000 0.977 64 A N 3.000 125.884 122.820 0.106 0.000 2.076 64 A HA -0.223 4.097 4.320 0.000 0.000 0.220 64 A C 2.133 179.788 177.584 0.117 0.000 1.160 64 A CA 1.265 53.356 52.037 0.090 0.000 0.653 64 A CB -0.929 18.101 19.000 0.049 0.000 0.801 64 A HN 0.551 nan 8.150 nan 0.000 0.455 65 R N -1.708 118.882 120.500 0.150 0.000 2.170 65 R HA -0.083 4.257 4.340 0.000 0.000 0.242 65 R C -0.158 176.125 176.300 -0.028 0.000 1.145 65 R CA 0.692 56.824 56.100 0.053 0.000 0.984 65 R CB -0.348 29.977 30.300 0.043 0.000 0.869 65 R HN 0.532 nan 8.270 nan 0.000 0.455 66 F N 0.173 120.161 119.950 0.063 0.000 2.380 66 F HA 0.221 4.748 4.527 0.000 0.000 0.321 66 F C 0.629 176.432 175.800 0.005 0.000 1.103 66 F CA -0.180 57.857 58.000 0.062 0.000 1.067 66 F CB 1.496 40.628 39.000 0.219 0.000 1.265 66 F HN -0.092 nan 8.300 nan 0.000 0.517 67 S N -0.146 115.640 115.700 0.144 0.000 2.580 67 S HA 0.687 5.157 4.470 0.000 0.000 0.281 67 S C -0.986 173.591 174.600 -0.039 0.000 1.129 67 S CA -0.876 57.347 58.200 0.038 0.000 0.862 67 S CB 1.021 64.214 63.200 -0.010 0.000 1.090 67 S HN 1.042 nan 8.310 nan 0.000 0.451 68 G N 0.318 109.096 108.800 -0.035 0.000 2.569 68 G HA2 0.904 4.864 3.960 0.000 0.000 0.300 68 G HA3 0.904 4.864 3.960 0.000 0.000 0.300 68 G C -0.629 174.269 174.900 -0.003 0.000 1.269 68 G CA -0.342 44.716 45.100 -0.071 0.000 0.959 68 G HN 1.946 nan 8.290 nan 0.000 0.478 69 S N -1.600 114.123 115.700 0.040 0.000 2.655 69 S HA 0.924 5.394 4.470 0.000 0.000 0.266 69 S C -0.082 174.562 174.600 0.074 0.000 1.149 69 S CA 0.309 58.537 58.200 0.046 0.000 0.818 69 S CB 1.326 64.514 63.200 -0.019 0.000 1.130 69 S HN 2.726 nan 8.310 nan 0.000 0.476 70 G N -0.143 108.614 108.800 -0.072 0.000 2.353 70 G HA2 0.497 4.458 3.960 0.000 0.000 0.615 70 G HA3 0.497 4.458 3.960 0.000 0.000 0.615 70 G C -0.582 173.949 174.900 -0.614 0.000 1.280 70 G CA 0.366 45.253 45.100 -0.354 0.000 1.000 70 G HN 2.566 nan 8.290 nan 0.000 0.516 71 S N -1.953 113.124 115.700 -1.038 0.000 2.611 71 S HA 0.837 5.307 4.470 0.000 0.000 0.270 71 S C 1.173 175.457 174.600 -0.527 0.000 1.131 71 S CA 0.699 58.471 58.200 -0.713 0.000 0.826 71 S CB 1.124 64.156 63.200 -0.281 0.000 1.095 71 S HN 3.080 nan 8.310 nan 0.000 0.461 72 G N 1.784 110.505 108.800 -0.132 0.000 3.099 72 G HA2 -0.393 3.567 3.960 0.000 0.000 0.331 72 G HA3 -0.393 3.567 3.960 0.000 0.000 0.331 72 G C 0.999 175.968 174.900 0.116 0.000 1.216 72 G CA 1.951 47.053 45.100 0.003 0.000 0.977 72 G HN 2.299 nan 8.290 nan 0.000 0.600 73 T N -3.050 111.523 114.554 0.032 0.000 2.975 73 T HA 0.580 4.930 4.350 0.000 0.000 0.257 73 T C 0.923 175.686 174.700 0.104 0.000 1.003 73 T CA 1.363 63.529 62.100 0.111 0.000 0.932 73 T CB 0.669 69.579 68.868 0.069 0.000 1.087 73 T HN 1.393 nan 8.240 nan 0.000 0.512 74 S N 0.935 116.588 115.700 -0.078 0.000 2.520 74 S HA 0.652 5.123 4.470 0.000 0.000 0.324 74 S C -1.490 172.970 174.600 -0.233 0.000 1.069 74 S CA -0.773 57.389 58.200 -0.063 0.000 1.121 74 S CB 0.000 63.156 63.200 -0.073 0.000 0.971 74 S HN 0.393 nan 8.310 nan 0.000 0.463 75 Y N 1.919 122.286 120.300 0.112 0.000 2.587 75 Y HA 0.716 5.266 4.550 0.000 0.000 0.337 75 Y C 0.452 176.495 175.900 0.238 0.000 1.065 75 Y CA -0.694 57.513 58.100 0.178 0.000 1.126 75 Y CB 2.325 40.937 38.460 0.253 0.000 1.279 75 Y HN 0.686 nan 8.280 nan 0.000 0.489 76 S N 1.145 117.033 115.700 0.315 0.000 2.548 76 S HA 0.503 4.973 4.470 0.000 0.000 0.278 76 S C -1.864 172.556 174.600 -0.299 0.000 1.150 76 S CA -0.865 57.361 58.200 0.043 0.000 0.907 76 S CB 1.069 64.268 63.200 -0.002 0.000 1.108 76 S HN 0.733 nan 8.310 nan 0.000 0.459 77 L N 2.938 123.728 121.223 -0.722 0.000 2.309 77 L HA 0.860 5.200 4.340 0.000 0.000 0.282 77 L C -0.184 176.412 176.870 -0.456 0.000 1.036 77 L CA 0.116 54.480 54.840 -0.793 0.000 0.806 77 L CB 1.717 42.972 42.059 -1.340 0.000 1.220 77 L HN 1.128 nan 8.230 nan 0.000 0.429 78 T N 2.778 117.134 114.554 -0.330 0.000 2.864 78 T HA 0.706 5.056 4.350 0.000 0.000 0.299 78 T C -0.728 173.771 174.700 -0.336 0.000 1.166 78 T CA -0.759 61.169 62.100 -0.287 0.000 1.007 78 T CB 1.660 70.409 68.868 -0.199 0.000 1.219 78 T HN 0.504 nan 8.240 nan 0.000 0.506 79 I N 0.910 121.258 120.570 -0.371 0.000 2.548 79 I HA 0.385 4.555 4.170 0.000 0.000 0.287 79 I C 1.283 177.233 176.117 -0.278 0.000 1.103 79 I CA -1.177 59.847 61.300 -0.460 0.000 1.049 79 I CB 2.076 39.617 38.000 -0.766 0.000 1.232 79 I HN 0.846 nan 8.210 nan 0.000 0.429 80 S N 4.437 120.014 115.700 -0.204 0.000 2.378 80 S HA -0.139 4.331 4.470 0.000 0.000 0.221 80 S C 0.933 175.461 174.600 -0.121 0.000 1.037 80 S CA 1.332 59.454 58.200 -0.130 0.000 1.069 80 S CB -0.585 62.562 63.200 -0.088 0.000 1.006 80 S HN 0.879 nan 8.310 nan 0.000 0.423 81 S N 1.363 116.994 115.700 -0.116 0.000 2.478 81 S HA 0.646 5.116 4.470 0.000 0.000 0.312 81 S C -0.194 174.342 174.600 -0.107 0.000 1.094 81 S CA -0.986 57.161 58.200 -0.089 0.000 1.081 81 S CB 1.015 64.184 63.200 -0.051 0.000 1.007 81 S HN 0.341 nan 8.310 nan 0.000 0.475 82 M N 2.777 122.321 119.600 -0.094 0.000 2.207 82 M HA 0.363 4.843 4.480 0.000 0.000 0.311 82 M C -0.025 176.258 176.300 -0.028 0.000 1.127 82 M CA 0.849 56.100 55.300 -0.082 0.000 1.181 82 M CB 0.269 32.833 32.600 -0.060 0.000 1.409 82 M HN 0.822 nan 8.290 nan 0.000 0.461 83 E N 0.033 120.239 120.200 0.009 0.000 2.413 83 E HA 0.402 4.752 4.350 0.000 0.000 0.277 83 E C 0.145 176.781 176.600 0.059 0.000 0.958 83 E CA -0.374 56.054 56.400 0.047 0.000 0.779 83 E CB 1.333 31.088 29.700 0.092 0.000 1.278 83 E HN 0.664 nan 8.360 nan 0.000 0.456 84 A N 1.490 124.338 122.820 0.047 0.000 1.917 84 A HA -0.262 4.059 4.320 0.000 0.000 0.219 84 A C 1.617 179.241 177.584 0.065 0.000 1.182 84 A CA 2.209 54.270 52.037 0.039 0.000 0.633 84 A CB -0.457 18.556 19.000 0.021 0.000 0.819 84 A HN 0.565 nan 8.150 nan 0.000 0.448 85 E N 0.674 120.932 120.200 0.096 0.000 2.077 85 E HA -0.164 4.186 4.350 0.000 0.000 0.193 85 E C 1.417 178.115 176.600 0.164 0.000 0.989 85 E CA 1.308 57.783 56.400 0.126 0.000 0.800 85 E CB -0.467 29.332 29.700 0.165 0.000 0.746 85 E HN 0.590 nan 8.360 nan 0.000 0.452 86 D N 0.877 121.411 120.400 0.223 0.000 2.280 86 D HA -0.115 4.525 4.640 0.000 0.000 0.206 86 D C 0.220 176.668 176.300 0.247 0.000 0.988 86 D CA 1.192 55.381 54.000 0.315 0.000 0.886 86 D CB -0.485 40.460 40.800 0.242 0.000 0.914 86 D HN 0.234 nan 8.370 nan 0.000 0.473 87 A N 0.066 122.969 122.820 0.139 0.000 2.537 87 A HA 0.453 4.773 4.320 0.000 0.000 0.260 87 A C 0.558 178.175 177.584 0.055 0.000 1.082 87 A CA 0.776 52.873 52.037 0.101 0.000 0.765 87 A CB -0.190 18.843 19.000 0.055 0.000 1.019 87 A HN 0.283 nan 8.150 nan 0.000 0.507 88 A N 2.265 125.120 122.820 0.058 0.000 2.462 88 A HA 0.708 5.029 4.320 0.000 0.000 0.299 88 A C -0.324 177.218 177.584 -0.071 0.000 1.047 88 A CA -0.156 51.829 52.037 -0.086 0.000 0.581 88 A CB 0.053 18.869 19.000 -0.307 0.000 1.466 88 A HN 0.988 nan 8.150 nan 0.000 0.616 89 T N 1.041 115.479 114.554 -0.193 0.000 2.779 89 T HA 0.632 4.983 4.350 0.000 0.000 0.280 89 T C -1.552 172.963 174.700 -0.307 0.000 0.987 89 T CA 0.229 62.230 62.100 -0.164 0.000 0.966 89 T CB 0.325 69.108 68.868 -0.142 0.000 0.933 89 T HN 0.358 nan 8.240 nan 0.000 0.442 90 Y N 1.859 122.084 120.300 -0.125 0.000 2.330 90 Y HA 0.489 5.039 4.550 0.000 0.000 0.336 90 Y C -0.446 175.463 175.900 0.014 0.000 1.036 90 Y CA -1.074 57.052 58.100 0.043 0.000 1.125 90 Y CB 0.961 39.507 38.460 0.143 0.000 1.194 90 Y HN 0.578 nan 8.280 nan 0.000 0.469 91 Y N 2.297 122.833 120.300 0.392 0.000 2.334 91 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 91 Y C 0.167 176.108 175.900 0.069 0.000 0.960 91 Y CA -1.370 56.897 58.100 0.279 0.000 1.164 91 Y CB 1.025 39.685 38.460 0.333 0.000 1.155 91 Y HN 0.763 nan 8.280 nan 0.000 0.478 92 c N 2.989 121.425 118.600 -0.274 0.000 2.536 92 c HA 0.822 5.392 4.570 0.000 0.000 0.396 92 c C -0.304 173.548 174.090 -0.396 0.000 1.279 92 c CA -0.459 55.268 56.329 -1.003 0.000 2.148 92 c CB 0.015 41.545 42.510 -1.633 0.000 2.584 92 c HN 0.942 nan 8.230 nan 0.000 0.579 93 Q N 2.108 121.626 119.800 -0.469 0.000 2.418 93 Q HA 0.665 5.005 4.340 0.000 0.000 0.282 93 Q C -1.295 174.509 176.000 -0.326 0.000 1.044 93 Q CA -0.310 55.230 55.803 -0.439 0.000 0.813 93 Q CB 1.469 29.832 28.738 -0.625 0.000 1.428 93 Q HN 0.943 nan 8.270 nan 0.000 0.402 94 Q N 2.308 121.919 119.800 -0.314 0.000 2.458 94 Q HA 0.361 4.701 4.340 0.000 0.000 0.282 94 Q C -1.444 174.525 176.000 -0.051 0.000 1.106 94 Q CA -0.602 55.123 55.803 -0.130 0.000 0.814 94 Q CB 1.503 30.149 28.738 -0.153 0.000 1.425 94 Q HN 1.088 nan 8.270 nan 0.000 0.437 95 W N 1.485 122.766 121.300 -0.031 0.000 1.686 95 W HA 0.249 4.909 4.660 0.000 0.000 0.263 95 W C 0.478 176.973 176.519 -0.040 0.000 0.860 95 W CA -0.107 57.221 57.345 -0.028 0.000 1.635 95 W CB 1.169 30.619 29.460 -0.018 0.000 0.998 95 W HN 0.632 nan 8.180 nan 0.000 0.464 96 S N 0.219 116.038 115.700 0.198 0.000 2.489 96 S HA 0.023 4.493 4.470 0.000 0.000 0.228 96 S C -0.288 174.173 174.600 -0.232 0.000 0.995 96 S CA 0.912 59.071 58.200 -0.069 0.000 0.934 96 S CB 0.026 63.079 63.200 -0.244 0.000 0.771 96 S HN 0.170 nan 8.310 nan 0.000 0.522 97 Y N 0.015 120.459 120.300 0.240 0.000 3.071 97 Y HA 0.519 5.069 4.550 0.000 0.000 0.301 97 Y C -0.271 175.790 175.900 0.269 0.000 1.657 97 Y CA -2.147 56.075 58.100 0.202 0.000 1.078 97 Y CB 0.438 38.962 38.460 0.106 0.000 1.465 97 Y HN -0.112 nan 8.280 nan 0.000 0.496 98 N N -0.014 118.909 118.700 0.371 0.000 2.295 98 N HA 0.611 5.351 4.740 0.000 0.000 0.293 98 N C -2.982 172.577 175.510 0.082 0.000 1.040 98 N CA -1.524 51.661 53.050 0.225 0.000 0.840 98 N CB 1.818 40.465 38.487 0.267 0.000 1.468 98 N HN 0.181 nan 8.380 nan 0.000 0.478 99 P HA 0.413 nan 4.420 nan 0.000 0.282 99 P C -2.745 174.344 177.300 -0.353 0.000 1.287 99 P CA -1.172 61.839 63.100 -0.148 0.000 0.792 99 P CB 0.067 31.686 31.700 -0.134 0.000 1.163 100 P HA 0.112 nan 4.420 nan 0.000 0.271 100 P C -0.732 176.266 177.300 -0.502 0.000 1.216 100 P CA 0.189 62.718 63.100 -0.951 0.000 0.776 100 P CB 0.460 31.084 31.700 -1.794 0.000 0.881 101 T N -0.707 113.596 114.554 -0.418 0.000 2.883 101 T HA 0.720 5.071 4.350 0.000 0.000 0.296 101 T C -0.700 173.785 174.700 -0.359 0.000 1.117 101 T CA -0.556 61.409 62.100 -0.225 0.000 1.006 101 T CB 0.902 69.715 68.868 -0.091 0.000 1.191 101 T HN 0.097 nan 8.240 nan 0.000 0.508 102 F N -0.278 119.632 119.950 -0.066 0.000 2.594 102 F HA 0.781 5.308 4.527 0.000 0.000 0.335 102 F C 1.154 176.966 175.800 0.020 0.000 1.058 102 F CA -0.601 57.391 58.000 -0.014 0.000 0.981 102 F CB 1.512 40.504 39.000 -0.014 0.000 1.289 102 F HN 1.020 nan 8.300 nan 0.000 0.490 103 G N -0.494 108.467 108.800 0.269 0.000 2.522 103 G HA2 0.417 4.377 3.960 0.000 0.000 0.304 103 G HA3 0.417 4.377 3.960 0.000 0.000 0.304 103 G C 0.886 175.937 174.900 0.253 0.000 1.210 103 G CA -0.309 44.894 45.100 0.172 0.000 0.960 103 G HN 0.898 nan 8.290 nan 0.000 0.497 104 G N -1.326 107.564 108.800 0.150 0.000 2.471 104 G HA2 0.422 4.383 3.960 0.000 0.000 0.219 104 G HA3 0.422 4.383 3.960 0.000 0.000 0.219 104 G C 1.035 175.990 174.900 0.091 0.000 1.125 104 G CA 1.082 46.264 45.100 0.136 0.000 0.775 104 G HN 2.039 nan 8.290 nan 0.000 0.548 105 G N -2.009 106.771 108.800 -0.033 0.000 2.719 105 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 105 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 105 G C -0.533 174.276 174.900 -0.152 0.000 1.201 105 G CA -0.347 44.510 45.100 -0.405 0.000 0.768 105 G HN 0.600 nan 8.290 nan 0.000 0.629 106 T N 1.908 116.409 114.554 -0.089 0.000 2.791 106 T HA 0.495 4.845 4.350 0.000 0.000 0.288 106 T C 0.373 175.093 174.700 0.032 0.000 0.999 106 T CA -0.490 61.627 62.100 0.027 0.000 0.952 106 T CB 1.424 70.361 68.868 0.114 0.000 0.938 106 T HN 0.674 nan 8.240 nan 0.000 0.444 107 K N 3.949 124.359 120.400 0.018 0.000 2.250 107 K HA 0.404 4.724 4.320 0.000 0.000 0.280 107 K C -0.656 175.985 176.600 0.068 0.000 1.098 107 K CA -0.683 55.624 56.287 0.033 0.000 0.916 107 K CB 0.186 32.698 32.500 0.019 0.000 1.209 107 K HN 0.370 nan 8.250 nan 0.000 0.461 108 L N 4.222 125.510 121.223 0.108 0.000 2.276 108 L HA 0.303 4.643 4.340 0.000 0.000 0.286 108 L C -0.907 176.024 176.870 0.102 0.000 1.061 108 L CA 0.333 55.235 54.840 0.104 0.000 0.807 108 L CB 1.017 43.157 42.059 0.134 0.000 1.177 108 L HN 0.625 nan 8.230 nan 0.000 0.429 109 E N 4.454 124.715 120.200 0.101 0.000 2.212 109 E HA 0.432 4.782 4.350 0.000 0.000 0.268 109 E C -0.992 175.680 176.600 0.119 0.000 0.902 109 E CA -1.019 55.458 56.400 0.128 0.000 0.779 109 E CB 2.012 31.828 29.700 0.193 0.000 1.172 109 E HN 0.462 nan 8.360 nan 0.000 0.409 110 I N 1.222 121.852 120.570 0.101 0.000 2.575 110 I HA 0.180 4.350 4.170 0.000 0.000 0.285 110 I C 0.160 176.316 176.117 0.065 0.000 1.085 110 I CA -0.441 60.894 61.300 0.057 0.000 1.403 110 I CB 0.006 38.013 38.000 0.012 0.000 1.409 110 I HN 0.229 nan 8.210 nan 0.000 0.557 111 K N 5.019 125.427 120.400 0.013 0.000 2.185 111 K HA 0.671 4.991 4.320 0.000 0.000 0.269 111 K C -0.590 175.883 176.600 -0.211 0.000 0.987 111 K CA -0.559 55.709 56.287 -0.031 0.000 0.865 111 K CB 0.922 33.451 32.500 0.048 0.000 1.090 111 K HN 0.794 nan 8.250 nan 0.000 0.450 112 R N 2.112 122.285 120.500 -0.545 0.000 2.836 112 R HA 0.771 5.111 4.340 0.000 0.000 0.269 112 R C -1.170 174.918 176.300 -0.352 0.000 1.010 112 R CA -0.992 54.843 56.100 -0.442 0.000 0.930 112 R CB 0.779 30.800 30.300 -0.465 0.000 1.218 112 R HN 0.461 nan 8.270 nan 0.000 0.473 113 A N 1.439 124.174 122.820 -0.141 0.000 2.546 113 A HA 0.145 4.465 4.320 0.000 0.000 0.243 113 A C -0.643 176.988 177.584 0.078 0.000 1.063 113 A CA -0.032 51.998 52.037 -0.010 0.000 0.757 113 A CB -0.446 18.558 19.000 0.007 0.000 0.991 113 A HN 0.698 nan 8.150 nan 0.000 0.503 114 D N 1.044 121.568 120.400 0.206 0.000 2.583 114 D HA 0.371 5.011 4.640 0.000 0.000 0.232 114 D C 0.338 176.794 176.300 0.260 0.000 1.128 114 D CA 1.783 55.981 54.000 0.329 0.000 0.859 114 D CB 0.584 41.525 40.800 0.234 0.000 1.169 114 D HN 0.775 nan 8.370 nan 0.000 0.481 115 A N 1.380 124.410 122.820 0.351 0.000 2.435 115 A HA 0.781 5.101 4.320 0.000 0.000 0.304 115 A C -0.586 177.203 177.584 0.342 0.000 1.064 115 A CA -0.660 51.541 52.037 0.272 0.000 0.727 115 A CB 1.650 20.776 19.000 0.211 0.000 1.284 115 A HN 0.556 nan 8.150 nan 0.000 0.415 116 A N 2.196 125.165 122.820 0.249 0.000 2.304 116 A HA 0.773 5.093 4.320 0.000 0.000 0.301 116 A C -2.552 175.132 177.584 0.167 0.000 1.132 116 A CA -1.613 50.569 52.037 0.241 0.000 0.819 116 A CB -0.305 18.793 19.000 0.163 0.000 1.094 116 A HN 0.563 nan 8.150 nan 0.000 0.492 117 P HA 0.133 nan 4.420 nan 0.000 0.267 117 P C -0.303 177.048 177.300 0.085 0.000 1.201 117 P CA 0.443 63.590 63.100 0.078 0.000 0.775 117 P CB 0.376 32.014 31.700 -0.104 0.000 0.854 118 T N 1.621 116.239 114.554 0.107 0.000 3.254 118 T HA 0.260 4.610 4.350 0.000 0.000 0.385 118 T C 0.049 174.801 174.700 0.086 0.000 1.528 118 T CA -0.401 61.749 62.100 0.083 0.000 1.212 118 T CB -0.244 68.674 68.868 0.083 0.000 1.145 118 T HN 0.020 nan 8.240 nan 0.000 0.631 119 V N 2.933 122.881 119.914 0.056 0.000 2.572 119 V HA 0.348 4.468 4.120 0.000 0.000 0.291 119 V C 0.481 176.603 176.094 0.047 0.000 1.039 119 V CA 0.026 62.357 62.300 0.051 0.000 1.055 119 V CB 1.089 32.916 31.823 0.006 0.000 0.969 119 V HN 0.769 nan 8.190 nan 0.000 0.482 120 S N 4.861 120.611 115.700 0.083 0.000 2.548 120 S HA 0.716 5.186 4.470 0.000 0.000 0.286 120 S C -0.611 173.946 174.600 -0.072 0.000 1.098 120 S CA -0.470 57.731 58.200 0.002 0.000 0.930 120 S CB 2.081 65.371 63.200 0.151 0.000 1.070 120 S HN 0.646 nan 8.310 nan 0.000 0.480 121 I N 2.047 122.420 120.570 -0.328 0.000 2.689 121 I HA 0.692 4.862 4.170 0.000 0.000 0.299 121 I C -1.885 173.807 176.117 -0.709 0.000 1.059 121 I CA -1.029 60.066 61.300 -0.342 0.000 1.055 121 I CB 1.246 39.084 38.000 -0.271 0.000 1.243 121 I HN 0.610 nan 8.210 nan 0.000 0.425 122 F N 6.269 125.928 119.950 -0.484 0.000 2.588 122 F HA 0.629 5.156 4.527 0.000 0.000 0.314 122 F C -2.345 173.103 175.800 -0.585 0.000 1.069 122 F CA -1.734 55.984 58.000 -0.471 0.000 0.931 122 F CB 2.071 40.828 39.000 -0.404 0.000 1.260 122 F HN 0.227 nan 8.300 nan 0.000 0.465 123 P HA 0.354 nan 4.420 nan 0.000 0.283 123 P C -2.852 174.380 177.300 -0.114 0.000 1.271 123 P CA -2.437 60.545 63.100 -0.197 0.000 0.841 123 P CB 0.849 32.623 31.700 0.123 0.000 1.122 124 P HA 0.039 nan 4.420 nan 0.000 0.265 124 P C 0.340 177.571 177.300 -0.114 0.000 1.222 124 P CA 0.402 63.354 63.100 -0.246 0.000 0.767 124 P CB -0.229 31.138 31.700 -0.555 0.000 0.801 125 S N 1.885 117.543 115.700 -0.070 0.000 2.566 125 S HA 0.005 4.475 4.470 0.000 0.000 0.280 125 S C 1.663 176.253 174.600 -0.017 0.000 1.343 125 S CA 0.145 58.330 58.200 -0.025 0.000 1.036 125 S CB 0.275 63.461 63.200 -0.024 0.000 0.866 125 S HN 0.506 nan 8.310 nan 0.000 0.526 126 S N 1.438 117.142 115.700 0.007 0.000 2.369 126 S HA -0.270 4.200 4.470 0.000 0.000 0.225 126 S C 1.553 176.157 174.600 0.007 0.000 1.043 126 S CA 1.417 59.627 58.200 0.016 0.000 1.074 126 S CB -1.094 62.118 63.200 0.021 0.000 0.962 126 S HN 0.940 nan 8.310 nan 0.000 0.433 127 E N 1.314 121.515 120.200 0.001 0.000 2.533 127 E HA -0.105 4.245 4.350 0.000 0.000 0.201 127 E C 1.763 178.358 176.600 -0.007 0.000 1.097 127 E CA 0.703 57.103 56.400 -0.001 0.000 0.887 127 E CB -0.295 29.404 29.700 -0.001 0.000 0.855 127 E HN 0.842 nan 8.360 nan 0.000 0.540 128 Q N 0.184 119.974 119.800 -0.017 0.000 2.390 128 Q HA 0.036 4.376 4.340 0.000 0.000 0.216 128 Q C 1.708 177.696 176.000 -0.020 0.000 0.916 128 Q CA 0.030 55.816 55.803 -0.028 0.000 0.911 128 Q CB 0.251 28.956 28.738 -0.055 0.000 1.035 128 Q HN 0.223 nan 8.270 nan 0.000 0.541 129 L N 0.600 121.815 121.223 -0.013 0.000 2.291 129 L HA -0.029 4.311 4.340 0.000 0.000 0.214 129 L C 2.029 178.915 176.870 0.027 0.000 1.120 129 L CA 1.495 56.346 54.840 0.018 0.000 0.799 129 L CB -0.310 41.781 42.059 0.053 0.000 0.925 129 L HN 0.258 nan 8.230 nan 0.000 0.446 130 T N -4.405 110.160 114.554 0.018 0.000 3.312 130 T HA 0.162 4.512 4.350 0.000 0.000 0.251 130 T C 0.950 175.658 174.700 0.013 0.000 1.012 130 T CA 0.453 62.563 62.100 0.018 0.000 0.925 130 T CB -0.292 68.585 68.868 0.015 0.000 1.049 130 T HN 0.300 nan 8.240 nan 0.000 0.583 131 S N -1.525 114.183 115.700 0.012 0.000 2.800 131 S HA 0.509 4.979 4.470 0.000 0.000 0.266 131 S C 1.316 175.924 174.600 0.013 0.000 1.029 131 S CA 0.016 58.222 58.200 0.010 0.000 1.302 131 S CB -0.080 63.123 63.200 0.005 0.000 1.212 131 S HN 1.368 nan 8.310 nan 0.000 0.683 132 G N 0.002 108.813 108.800 0.019 0.000 2.164 132 G HA2 0.286 4.246 3.960 0.000 0.000 0.212 132 G HA3 0.286 4.246 3.960 0.000 0.000 0.212 132 G C 0.257 175.171 174.900 0.025 0.000 1.031 132 G CA -0.151 44.964 45.100 0.025 0.000 0.730 132 G HN 1.490 nan 8.290 nan 0.000 0.501 133 G N -1.562 107.247 108.800 0.015 0.000 2.692 133 G HA2 1.033 4.993 3.960 0.000 0.000 0.291 133 G HA3 1.033 4.993 3.960 0.000 0.000 0.291 133 G C -0.782 174.100 174.900 -0.030 0.000 1.423 133 G CA 0.345 45.448 45.100 0.005 0.000 0.843 133 G HN 1.881 nan 8.290 nan 0.000 0.486 134 A N 0.076 122.868 122.820 -0.047 0.000 2.465 134 A HA 0.831 5.151 4.320 0.000 0.000 0.292 134 A C -0.633 176.882 177.584 -0.116 0.000 1.041 134 A CA -0.468 51.472 52.037 -0.160 0.000 0.718 134 A CB 1.592 20.451 19.000 -0.235 0.000 1.266 134 A HN 1.226 nan 8.150 nan 0.000 0.403 135 S N 0.702 116.310 115.700 -0.152 0.000 2.614 135 S HA 0.578 5.048 4.470 0.000 0.000 0.288 135 S C -0.723 173.816 174.600 -0.102 0.000 1.137 135 S CA -0.518 57.635 58.200 -0.080 0.000 0.992 135 S CB 1.731 64.897 63.200 -0.056 0.000 1.026 135 S HN 0.769 nan 8.310 nan 0.000 0.486 136 V N 3.603 123.499 119.914 -0.030 0.000 2.370 136 V HA 0.416 4.536 4.120 0.000 0.000 0.279 136 V C -0.054 175.992 176.094 -0.080 0.000 1.029 136 V CA -0.545 61.724 62.300 -0.051 0.000 0.870 136 V CB 1.423 33.309 31.823 0.104 0.000 0.984 136 V HN 0.684 nan 8.190 nan 0.000 0.451 137 V N 4.362 124.182 119.914 -0.155 0.000 2.539 137 V HA 0.417 4.537 4.120 0.000 0.000 0.292 137 V C -0.098 175.860 176.094 -0.227 0.000 1.045 137 V CA -0.312 61.845 62.300 -0.239 0.000 0.945 137 V CB 1.730 33.268 31.823 -0.475 0.000 0.993 137 V HN 0.992 nan 8.190 nan 0.000 0.464 138 c N 6.260 124.738 118.600 -0.203 0.000 2.446 138 c HA 0.607 5.177 4.570 0.000 0.000 0.329 138 c C -0.969 173.166 174.090 0.075 0.000 1.166 138 c CA -0.704 55.572 56.329 -0.089 0.000 1.341 138 c CB 0.218 42.704 42.510 -0.040 0.000 1.970 138 c HN 0.677 nan 8.230 nan 0.000 0.452 139 F N 6.831 126.826 119.950 0.076 0.000 2.291 139 F HA 0.456 4.984 4.527 0.000 0.000 0.368 139 F C -0.017 175.801 175.800 0.031 0.000 1.085 139 F CA -1.127 56.898 58.000 0.041 0.000 1.165 139 F CB 0.744 39.793 39.000 0.083 0.000 1.429 139 F HN 0.325 nan 8.300 nan 0.000 0.503 140 L N 4.410 125.740 121.223 0.179 0.000 2.363 140 L HA 0.260 4.600 4.340 0.000 0.000 0.286 140 L C -0.019 176.995 176.870 0.240 0.000 1.106 140 L CA 0.136 55.042 54.840 0.111 0.000 0.859 140 L CB -0.609 41.406 42.059 -0.073 0.000 1.223 140 L HN 0.289 nan 8.230 nan 0.000 0.446 141 N N 2.044 120.869 118.700 0.209 0.000 2.384 141 N HA 0.381 5.121 4.740 0.000 0.000 0.301 141 N C -0.404 175.194 175.510 0.146 0.000 1.133 141 N CA -0.955 52.176 53.050 0.134 0.000 0.853 141 N CB 0.839 39.362 38.487 0.060 0.000 1.241 141 N HN 0.386 nan 8.380 nan 0.000 0.502 142 N N -0.269 118.422 118.700 -0.016 0.000 2.641 142 N HA -0.205 4.535 4.740 0.000 0.000 0.267 142 N C -1.503 174.054 175.510 0.079 0.000 1.087 142 N CA 0.651 53.685 53.050 -0.026 0.000 0.731 142 N CB -1.449 37.048 38.487 0.016 0.000 0.886 142 N HN 0.495 nan 8.380 nan 0.000 0.547 143 F N -1.891 118.093 119.950 0.057 0.000 2.620 143 F HA 0.838 5.366 4.527 0.000 0.000 0.320 143 F C -0.651 175.266 175.800 0.196 0.000 1.069 143 F CA -1.429 56.579 58.000 0.013 0.000 0.953 143 F CB 1.481 40.293 39.000 -0.314 0.000 1.322 143 F HN 0.014 nan 8.300 nan 0.000 0.479 144 Y N 2.296 122.813 120.300 0.362 0.000 2.482 144 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 144 Y C -2.839 173.355 175.900 0.491 0.000 1.091 144 Y CA -2.066 56.240 58.100 0.343 0.000 1.027 144 Y CB 2.771 41.368 38.460 0.230 0.000 1.306 144 Y HN 0.501 nan 8.280 nan 0.000 0.446 145 P HA 0.117 nan 4.420 nan 0.000 0.307 145 P C 0.014 177.102 177.300 -0.353 0.000 1.306 145 P CA -0.118 62.442 63.100 -0.900 0.000 0.742 145 P CB 1.229 32.524 31.700 -0.675 0.000 1.349 146 K N -0.637 119.317 120.400 -0.744 0.000 2.057 146 K HA -0.116 4.204 4.320 0.000 0.000 0.207 146 K C 0.257 176.927 176.600 0.117 0.000 1.049 146 K CA 1.177 57.088 56.287 -0.627 0.000 0.931 146 K CB -0.525 31.468 32.500 -0.845 0.000 0.714 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 D N 1.420 121.833 120.400 0.022 0.000 2.389 147 D HA 0.027 4.668 4.640 0.000 0.000 0.263 147 D C -0.528 175.914 176.300 0.237 0.000 1.255 147 D CA 0.736 54.802 54.000 0.111 0.000 0.914 147 D CB 0.252 41.052 40.800 0.000 0.000 1.116 147 D HN 0.239 nan 8.370 nan 0.000 0.502 148 I N 2.714 123.456 120.570 0.287 0.000 2.841 148 I HA 0.257 4.427 4.170 0.000 0.000 0.298 148 I C -1.469 174.695 176.117 0.078 0.000 1.304 148 I CA -0.761 60.574 61.300 0.058 0.000 1.019 148 I CB 2.307 40.010 38.000 -0.494 0.000 1.282 148 I HN 0.093 nan 8.210 nan 0.000 0.432 149 N N 4.034 122.696 118.700 -0.063 0.000 2.240 149 N HA 0.483 5.223 4.740 0.000 0.000 0.302 149 N C 0.356 175.722 175.510 -0.239 0.000 1.106 149 N CA -0.651 52.322 53.050 -0.129 0.000 0.778 149 N CB 2.300 40.710 38.487 -0.130 0.000 1.431 149 N HN 0.376 nan 8.380 nan 0.000 0.479 150 V N 0.406 120.119 119.914 -0.335 0.000 2.227 150 V HA 0.062 4.183 4.120 0.000 0.000 0.238 150 V C 0.586 176.504 176.094 -0.294 0.000 1.039 150 V CA 1.194 63.301 62.300 -0.321 0.000 0.990 150 V CB -0.901 30.732 31.823 -0.318 0.000 0.635 150 V HN 0.799 nan 8.190 nan 0.000 0.453 151 K N -0.648 119.510 120.400 -0.403 0.000 2.613 151 K HA 0.275 4.595 4.320 0.000 0.000 0.248 151 K C -1.359 174.795 176.600 -0.743 0.000 0.959 151 K CA -0.597 55.134 56.287 -0.926 0.000 0.855 151 K CB 0.532 32.259 32.500 -1.289 0.000 1.143 151 K HN 0.742 nan 8.250 nan 0.000 0.437 152 W N 2.197 123.499 121.300 0.002 0.000 1.715 152 W HA -0.193 4.468 4.660 0.000 0.000 0.294 152 W C 0.151 176.660 176.519 -0.016 0.000 1.177 152 W CA -0.266 57.076 57.345 -0.004 0.000 0.472 152 W CB -1.910 27.546 29.460 -0.006 0.000 2.232 152 W HN 0.687 nan 8.180 nan 0.000 1.027 153 K N 0.063 120.528 120.400 0.108 0.000 2.128 153 K HA -0.254 4.066 4.320 0.000 0.000 0.209 153 K C 0.198 176.831 176.600 0.055 0.000 1.577 153 K CA 1.564 57.890 56.287 0.066 0.000 0.659 153 K CB -1.039 31.498 32.500 0.062 0.000 0.684 153 K HN 0.350 nan 8.250 nan 0.000 0.906 154 K N 0.356 120.753 120.400 -0.005 0.000 2.385 154 K HA 0.207 4.527 4.320 0.000 0.000 0.341 154 K C -1.167 175.335 176.600 -0.164 0.000 1.328 154 K CA -0.015 56.246 56.287 -0.044 0.000 1.154 154 K CB 0.240 32.744 32.500 0.007 0.000 1.409 154 K HN 0.510 nan 8.250 nan 0.000 0.464 155 I N 0.352 120.755 120.570 -0.278 0.000 2.354 155 I HA 0.481 4.651 4.170 0.000 0.000 0.286 155 I C -0.570 175.405 176.117 -0.237 0.000 1.007 155 I CA -0.452 60.562 61.300 -0.477 0.000 1.167 155 I CB 1.383 38.905 38.000 -0.797 0.000 1.320 155 I HN 0.528 nan 8.210 nan 0.000 0.458 156 D N 4.974 125.322 120.400 -0.087 0.000 2.772 156 D HA -0.184 4.456 4.640 0.000 0.000 0.233 156 D C 1.223 177.529 176.300 0.010 0.000 1.143 156 D CA 1.844 55.861 54.000 0.028 0.000 0.700 156 D CB -1.087 39.811 40.800 0.163 0.000 1.076 156 D HN 1.286 nan 8.370 nan 0.000 0.430 157 G N -1.559 107.234 108.800 -0.012 0.000 2.383 157 G HA2 -0.324 3.636 3.960 0.000 0.000 0.229 157 G HA3 -0.324 3.636 3.960 0.000 0.000 0.229 157 G C 0.470 175.362 174.900 -0.013 0.000 1.089 157 G CA 0.365 45.463 45.100 -0.002 0.000 0.640 157 G HN 0.661 nan 8.290 nan 0.000 0.510 158 S N 2.300 117.980 115.700 -0.033 0.000 2.481 158 S HA 0.493 4.963 4.470 0.000 0.000 0.276 158 S C -0.113 174.447 174.600 -0.067 0.000 1.247 158 S CA 0.140 58.314 58.200 -0.043 0.000 1.053 158 S CB 1.204 64.376 63.200 -0.047 0.000 0.925 158 S HN 0.626 nan 8.310 nan 0.000 0.491 159 E N 2.024 122.210 120.200 -0.023 0.000 2.130 159 E HA 0.429 4.779 4.350 0.000 0.000 0.284 159 E C -0.160 176.441 176.600 0.000 0.000 1.018 159 E CA -0.903 55.505 56.400 0.014 0.000 0.817 159 E CB 0.457 30.223 29.700 0.111 0.000 1.078 159 E HN 0.298 nan 8.360 nan 0.000 0.396 160 R N 1.931 122.423 120.500 -0.014 0.000 2.774 160 R HA 0.014 4.355 4.340 0.000 0.000 0.269 160 R C 0.536 176.854 176.300 0.030 0.000 1.068 160 R CA 0.539 56.629 56.100 -0.017 0.000 1.180 160 R CB 0.524 30.809 30.300 -0.026 0.000 1.077 160 R HN 0.829 nan 8.270 nan 0.000 0.513 161 Q N 0.705 120.493 119.800 -0.019 0.000 2.619 161 Q HA 0.196 4.536 4.340 0.000 0.000 0.230 161 Q C -0.463 175.551 176.000 0.023 0.000 0.871 161 Q CA -0.129 55.639 55.803 -0.059 0.000 0.934 161 Q CB 0.509 29.126 28.738 -0.201 0.000 1.183 161 Q HN 0.564 nan 8.270 nan 0.000 0.631 162 N N -0.344 118.361 118.700 0.008 0.000 2.509 162 N HA 0.396 5.136 4.740 0.000 0.000 0.287 162 N C 0.025 175.566 175.510 0.051 0.000 1.121 162 N CA 1.118 54.187 53.050 0.033 0.000 0.977 162 N CB 1.490 39.985 38.487 0.013 0.000 1.167 162 N HN 0.486 nan 8.380 nan 0.000 0.476 163 G N -0.751 108.087 108.800 0.063 0.000 2.179 163 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 163 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 163 G C -0.449 174.498 174.900 0.079 0.000 0.990 163 G CA -0.111 45.028 45.100 0.064 0.000 0.646 163 G HN 0.449 nan 8.290 nan 0.000 0.517 164 V N 1.537 121.514 119.914 0.105 0.000 2.461 164 V HA 0.657 4.777 4.120 0.000 0.000 0.275 164 V C 0.521 176.681 176.094 0.110 0.000 1.047 164 V CA -0.225 62.147 62.300 0.120 0.000 0.955 164 V CB 1.476 33.411 31.823 0.186 0.000 0.988 164 V HN 0.305 nan 8.190 nan 0.000 0.471 165 L N 5.536 126.813 121.223 0.089 0.000 2.388 165 L HA 0.532 4.872 4.340 0.000 0.000 0.267 165 L C -0.519 176.403 176.870 0.088 0.000 0.995 165 L CA -0.409 54.483 54.840 0.088 0.000 0.864 165 L CB 1.266 43.367 42.059 0.069 0.000 1.216 165 L HN 0.536 nan 8.230 nan 0.000 0.430 166 N N 1.902 120.675 118.700 0.123 0.000 2.430 166 N HA 0.614 5.355 4.740 0.000 0.000 0.292 166 N C -0.617 175.019 175.510 0.210 0.000 1.051 166 N CA -0.476 52.651 53.050 0.129 0.000 0.917 166 N CB 2.212 40.813 38.487 0.191 0.000 1.164 166 N HN 0.546 nan 8.380 nan 0.000 0.484 167 S N 0.039 115.826 115.700 0.144 0.000 2.548 167 S HA 0.643 5.113 4.470 0.000 0.000 0.276 167 S C -1.644 173.068 174.600 0.187 0.000 1.129 167 S CA -0.946 57.403 58.200 0.249 0.000 0.931 167 S CB 0.949 64.231 63.200 0.137 0.000 1.068 167 S HN 0.429 nan 8.310 nan 0.000 0.480 168 W N 1.312 122.642 121.300 0.050 0.000 2.573 168 W HA 0.582 5.242 4.660 0.000 0.000 0.326 168 W C 0.507 177.047 176.519 0.034 0.000 1.049 168 W CA -0.607 56.779 57.345 0.068 0.000 1.220 168 W CB 1.389 30.909 29.460 0.101 0.000 1.373 168 W HN 0.616 nan 8.180 nan 0.000 0.507 169 T N 2.596 117.263 114.554 0.188 0.000 2.926 169 T HA -0.089 4.262 4.350 0.000 0.000 0.307 169 T C 1.000 175.755 174.700 0.092 0.000 1.059 169 T CA 0.149 62.286 62.100 0.062 0.000 1.122 169 T CB 0.725 69.557 68.868 -0.060 0.000 0.972 169 T HN 0.428 nan 8.240 nan 0.000 0.545 170 D N 1.543 121.943 120.400 -0.000 0.000 2.087 170 D HA -0.059 4.581 4.640 0.000 0.000 0.218 170 D C 0.556 176.693 176.300 -0.270 0.000 0.982 170 D CA 1.386 55.365 54.000 -0.035 0.000 0.900 170 D CB 0.267 41.036 40.800 -0.051 0.000 1.072 170 D HN 0.618 nan 8.370 nan 0.000 0.459 171 Q N 0.435 120.015 119.800 -0.367 0.000 2.597 171 Q HA 0.055 4.396 4.340 0.000 0.000 0.227 171 Q C -1.622 174.173 176.000 -0.341 0.000 0.803 171 Q CA -0.399 55.017 55.803 -0.645 0.000 1.030 171 Q CB 0.762 29.071 28.738 -0.715 0.000 1.559 171 Q HN 0.242 nan 8.270 nan 0.000 0.481 172 D N 1.339 121.562 120.400 -0.296 0.000 2.601 172 D HA -0.069 4.571 4.640 0.000 0.000 0.229 172 D C 0.725 176.943 176.300 -0.136 0.000 1.140 172 D CA 1.314 55.207 54.000 -0.178 0.000 0.862 172 D CB 0.985 41.695 40.800 -0.151 0.000 1.192 172 D HN 0.673 nan 8.370 nan 0.000 0.480 173 S N 2.529 118.173 115.700 -0.094 0.000 2.548 173 S HA 0.036 4.506 4.470 0.000 0.000 0.215 173 S C 1.036 175.607 174.600 -0.048 0.000 0.976 173 S CA 0.106 58.267 58.200 -0.064 0.000 0.908 173 S CB 0.300 63.472 63.200 -0.046 0.000 0.781 173 S HN 0.499 nan 8.310 nan 0.000 0.519 174 K N 0.643 121.011 120.400 -0.054 0.000 2.374 174 K HA 0.182 4.502 4.320 0.000 0.000 0.202 174 K C 0.010 176.585 176.600 -0.042 0.000 1.040 174 K CA 0.751 57.014 56.287 -0.040 0.000 1.085 174 K CB 0.567 33.046 32.500 -0.034 0.000 0.873 174 K HN 0.533 nan 8.250 nan 0.000 0.539 175 D N -2.325 118.041 120.400 -0.056 0.000 2.292 175 D HA 0.025 4.665 4.640 0.000 0.000 0.322 175 D C 0.103 176.358 176.300 -0.074 0.000 1.087 175 D CA -0.100 53.867 54.000 -0.055 0.000 0.857 175 D CB 0.407 41.180 40.800 -0.045 0.000 1.445 175 D HN -0.150 nan 8.370 nan 0.000 0.528 176 S N -0.648 114.997 115.700 -0.092 0.000 3.450 176 S HA -0.149 4.321 4.470 0.000 0.000 0.288 176 S C 0.487 175.040 174.600 -0.079 0.000 1.256 176 S CA 0.902 59.038 58.200 -0.107 0.000 0.910 176 S CB -2.590 60.549 63.200 -0.103 0.000 1.090 176 S HN 0.910 nan 8.310 nan 0.000 0.630 177 T N -1.157 113.347 114.554 -0.084 0.000 2.897 177 T HA 0.751 5.101 4.350 0.000 0.000 0.278 177 T C -0.262 174.321 174.700 -0.195 0.000 0.981 177 T CA -0.517 61.585 62.100 0.004 0.000 0.973 177 T CB 0.896 69.752 68.868 -0.020 0.000 1.092 177 T HN 0.146 nan 8.240 nan 0.000 0.543 178 Y N -0.659 119.405 120.300 -0.393 0.000 2.528 178 Y HA 0.676 5.226 4.550 0.000 0.000 0.335 178 Y C 0.581 175.951 175.900 -0.884 0.000 1.093 178 Y CA -0.899 56.847 58.100 -0.589 0.000 1.134 178 Y CB 2.440 40.520 38.460 -0.634 0.000 1.253 178 Y HN 0.781 nan 8.280 nan 0.000 0.478 179 S N 2.365 117.848 115.700 -0.362 0.000 2.599 179 S HA 0.699 5.169 4.470 0.000 0.000 0.287 179 S C -1.394 173.171 174.600 -0.058 0.000 1.105 179 S CA -0.837 57.236 58.200 -0.213 0.000 0.899 179 S CB 1.849 64.948 63.200 -0.170 0.000 1.100 179 S HN 0.564 nan 8.310 nan 0.000 0.482 180 M N 2.375 121.968 119.600 -0.010 0.000 2.371 180 M HA 0.435 4.916 4.480 0.000 0.000 0.287 180 M C -1.628 174.578 176.300 -0.157 0.000 1.149 180 M CA -0.337 54.807 55.300 -0.260 0.000 0.929 180 M CB 2.079 34.366 32.600 -0.522 0.000 1.683 180 M HN 0.653 nan 8.290 nan 0.000 0.470 181 S N 2.602 118.204 115.700 -0.164 0.000 2.669 181 S HA 0.504 4.974 4.470 0.000 0.000 0.315 181 S C -1.066 173.536 174.600 0.003 0.000 1.106 181 S CA -0.287 57.941 58.200 0.048 0.000 1.107 181 S CB 0.960 64.219 63.200 0.098 0.000 0.990 181 S HN 0.683 nan 8.310 nan 0.000 0.471 182 S N 3.643 119.348 115.700 0.009 0.000 2.433 182 S HA 0.641 5.112 4.470 0.000 0.000 0.310 182 S C -0.468 174.137 174.600 0.008 0.000 1.097 182 S CA -0.371 57.822 58.200 -0.010 0.000 1.103 182 S CB 1.109 64.276 63.200 -0.055 0.000 0.992 182 S HN 0.770 nan 8.310 nan 0.000 0.469 183 T N 5.168 119.735 114.554 0.022 0.000 2.841 183 T HA 0.540 4.890 4.350 0.000 0.000 0.285 183 T C -1.252 173.467 174.700 0.031 0.000 0.991 183 T CA -0.669 61.437 62.100 0.009 0.000 0.966 183 T CB 0.895 69.766 68.868 0.005 0.000 0.962 183 T HN 0.538 nan 8.240 nan 0.000 0.438 184 L N 5.741 126.988 121.223 0.038 0.000 2.264 184 L HA 0.618 4.958 4.340 0.000 0.000 0.287 184 L C -0.149 176.760 176.870 0.065 0.000 1.039 184 L CA 0.192 55.073 54.840 0.068 0.000 0.829 184 L CB 0.907 43.027 42.059 0.102 0.000 1.211 184 L HN 0.688 nan 8.230 nan 0.000 0.427 185 T N 5.971 120.558 114.554 0.054 0.000 2.867 185 T HA 0.719 5.070 4.350 0.000 0.000 0.282 185 T C -0.124 174.613 174.700 0.060 0.000 1.000 185 T CA -0.300 61.826 62.100 0.043 0.000 1.042 185 T CB 1.385 70.270 68.868 0.028 0.000 0.973 185 T HN 0.554 nan 8.240 nan 0.000 0.465 186 L N 0.461 121.723 121.223 0.065 0.000 2.598 186 L HA 0.500 4.840 4.340 0.000 0.000 0.246 186 L C -0.091 176.824 176.870 0.076 0.000 1.124 186 L CA -1.098 53.791 54.840 0.081 0.000 1.019 186 L CB 1.943 44.075 42.059 0.121 0.000 1.583 186 L HN 0.561 nan 8.230 nan 0.000 0.386 187 T N -0.784 113.826 114.554 0.093 0.000 2.849 187 T HA 0.091 4.441 4.350 0.000 0.000 0.284 187 T C 0.578 175.350 174.700 0.120 0.000 1.004 187 T CA -0.475 61.677 62.100 0.088 0.000 1.021 187 T CB 1.445 70.362 68.868 0.082 0.000 1.013 187 T HN 0.458 nan 8.240 nan 0.000 0.527 188 K N 0.874 121.336 120.400 0.103 0.000 2.209 188 K HA -0.126 4.194 4.320 0.000 0.000 0.204 188 K C 1.221 177.921 176.600 0.167 0.000 1.048 188 K CA 1.716 58.084 56.287 0.135 0.000 0.940 188 K CB -0.486 32.071 32.500 0.094 0.000 0.729 188 K HN 0.601 nan 8.250 nan 0.000 0.451 189 D N 0.473 120.951 120.400 0.129 0.000 2.084 189 D HA -0.126 4.514 4.640 0.000 0.000 0.196 189 D C 1.543 177.935 176.300 0.154 0.000 0.985 189 D CA 1.401 55.469 54.000 0.114 0.000 0.826 189 D CB -0.056 40.794 40.800 0.084 0.000 0.978 189 D HN 0.278 nan 8.370 nan 0.000 0.456 190 E N 0.050 120.364 120.200 0.190 0.000 2.265 190 E HA -0.201 4.150 4.350 0.000 0.000 0.196 190 E C 1.660 178.478 176.600 0.363 0.000 0.996 190 E CA 0.588 57.141 56.400 0.256 0.000 0.832 190 E CB -0.377 29.449 29.700 0.210 0.000 0.756 190 E HN 0.517 nan 8.360 nan 0.000 0.491 191 Y N 1.693 122.114 120.300 0.202 0.000 2.475 191 Y HA 0.019 4.569 4.550 0.000 0.000 0.289 191 Y C 1.533 177.509 175.900 0.127 0.000 1.121 191 Y CA 0.996 59.220 58.100 0.207 0.000 1.257 191 Y CB 0.373 38.897 38.460 0.107 0.000 1.026 191 Y HN -0.056 nan 8.280 nan 0.000 0.555 192 E N -0.995 119.198 120.200 -0.011 0.000 2.431 192 E HA 0.005 4.355 4.350 0.000 0.000 0.200 192 E C 1.838 178.405 176.600 -0.054 0.000 0.995 192 E CA -0.067 56.256 56.400 -0.128 0.000 0.915 192 E CB 0.212 29.879 29.700 -0.054 0.000 0.930 192 E HN 0.133 nan 8.360 nan 0.000 0.496 193 R N 0.958 121.476 120.500 0.030 0.000 2.073 193 R HA -0.057 4.283 4.340 0.000 0.000 0.234 193 R C 0.983 177.192 176.300 -0.152 0.000 1.134 193 R CA 1.532 57.606 56.100 -0.043 0.000 0.952 193 R CB -0.183 30.128 30.300 0.018 0.000 0.850 193 R HN 0.175 nan 8.270 nan 0.000 0.433 194 H N -2.045 117.047 119.070 0.036 0.000 2.669 194 H HA 0.278 4.834 4.556 0.000 0.000 0.318 194 H C -0.068 175.293 175.328 0.054 0.000 1.429 194 H CA -0.610 55.468 56.048 0.050 0.000 1.460 194 H CB 1.128 30.924 29.762 0.056 0.000 1.784 194 H HN 0.113 nan 8.280 nan 0.000 0.750 195 N N -0.549 118.286 118.700 0.225 0.000 1.899 195 N HA -0.068 4.673 4.740 0.000 0.000 0.223 195 N C -1.088 174.477 175.510 0.093 0.000 1.411 195 N CA 0.135 53.216 53.050 0.051 0.000 0.737 195 N CB 0.830 39.273 38.487 -0.073 0.000 1.100 195 N HN 0.331 nan 8.380 nan 0.000 0.527 196 S N 0.638 116.472 115.700 0.223 0.000 2.594 196 S HA 0.495 4.966 4.470 0.000 0.000 0.322 196 S C -1.435 173.309 174.600 0.239 0.000 1.085 196 S CA -0.296 58.005 58.200 0.170 0.000 1.116 196 S CB -0.103 63.141 63.200 0.074 0.000 0.979 196 S HN 0.158 nan 8.310 nan 0.000 0.465 197 Y N 2.828 123.159 120.300 0.052 0.000 2.341 197 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 197 Y C 0.493 176.521 175.900 0.212 0.000 0.965 197 Y CA -0.832 57.386 58.100 0.198 0.000 1.108 197 Y CB 2.232 40.974 38.460 0.470 0.000 1.180 197 Y HN 0.534 nan 8.280 nan 0.000 0.458 198 T N 0.322 115.003 114.554 0.211 0.000 2.921 198 T HA 0.485 4.836 4.350 0.000 0.000 0.297 198 T C -0.961 173.791 174.700 0.086 0.000 1.013 198 T CA -0.899 61.283 62.100 0.137 0.000 0.990 198 T CB 0.630 69.547 68.868 0.081 0.000 1.023 198 T HN 0.750 nan 8.240 nan 0.000 0.447 199 c N 1.822 120.456 118.600 0.058 0.000 2.344 199 c HA 0.772 5.342 4.570 0.000 0.000 0.326 199 c C -0.001 174.080 174.090 -0.015 0.000 1.201 199 c CA -0.835 55.502 56.329 0.013 0.000 1.410 199 c CB -0.200 42.311 42.510 0.001 0.000 2.070 199 c HN 0.980 nan 8.230 nan 0.000 0.445 200 E N 1.852 122.032 120.200 -0.034 0.000 2.504 200 E HA 0.770 5.120 4.350 0.000 0.000 0.253 200 E C -0.317 176.229 176.600 -0.090 0.000 1.151 200 E CA -0.812 55.560 56.400 -0.047 0.000 0.972 200 E CB 1.682 31.363 29.700 -0.033 0.000 1.247 200 E HN 0.978 nan 8.360 nan 0.000 0.519 201 A N 0.809 123.575 122.820 -0.089 0.000 2.497 201 A HA 0.314 4.635 4.320 0.000 0.000 0.280 201 A C -0.633 176.895 177.584 -0.093 0.000 1.065 201 A CA -0.815 51.145 52.037 -0.127 0.000 0.781 201 A CB 0.689 19.601 19.000 -0.147 0.000 1.289 201 A HN 0.514 nan 8.150 nan 0.000 0.415 202 T N 0.251 114.745 114.554 -0.100 0.000 3.598 202 T HA 0.285 4.636 4.350 0.000 0.000 0.343 202 T C 0.030 174.709 174.700 -0.034 0.000 1.697 202 T CA -0.170 61.894 62.100 -0.061 0.000 1.247 202 T CB -0.665 68.166 68.868 -0.062 0.000 1.210 202 T HN 0.676 nan 8.240 nan 0.000 0.820 203 H N 2.551 121.531 119.070 -0.150 0.000 2.548 203 H HA 0.200 4.756 4.556 0.000 0.000 0.331 203 H C 0.987 176.268 175.328 -0.079 0.000 1.093 203 H CA -0.758 55.198 56.048 -0.154 0.000 1.367 203 H CB 1.120 30.752 29.762 -0.217 0.000 1.455 203 H HN 0.568 nan 8.280 nan 0.000 0.519 204 K N 1.800 121.918 120.400 -0.470 0.000 2.643 204 K HA -0.050 4.270 4.320 0.000 0.000 0.193 204 K C 1.130 177.536 176.600 -0.324 0.000 1.027 204 K CA 0.996 57.087 56.287 -0.326 0.000 1.033 204 K CB -0.094 32.258 32.500 -0.248 0.000 0.827 204 K HN 0.483 nan 8.250 nan 0.000 0.500 205 T N -3.161 111.164 114.554 -0.382 0.000 3.067 205 T HA -0.011 4.339 4.350 0.000 0.000 0.261 205 T C 0.701 175.374 174.700 -0.045 0.000 1.110 205 T CA -0.007 62.014 62.100 -0.130 0.000 1.113 205 T CB 0.205 69.099 68.868 0.042 0.000 0.917 205 T HN 0.168 nan 8.240 nan 0.000 0.499 206 S N 0.663 116.333 115.700 -0.050 0.000 2.546 206 S HA 0.435 4.905 4.470 0.000 0.000 0.272 206 S C 0.847 175.429 174.600 -0.030 0.000 1.140 206 S CA -0.149 58.039 58.200 -0.020 0.000 0.920 206 S CB 1.692 64.897 63.200 0.007 0.000 1.083 206 S HN 0.357 nan 8.310 nan 0.000 0.476 207 T N 0.538 115.078 114.554 -0.023 0.000 3.085 207 T HA 0.132 4.482 4.350 0.000 0.000 0.263 207 T C 0.724 175.416 174.700 -0.013 0.000 1.127 207 T CA 0.612 62.699 62.100 -0.021 0.000 1.103 207 T CB -0.468 68.390 68.868 -0.016 0.000 0.921 207 T HN 0.755 nan 8.240 nan 0.000 0.510 208 S N 1.836 117.531 115.700 -0.008 0.000 2.438 208 S HA 0.588 5.058 4.470 0.000 0.000 0.316 208 S C -3.082 171.515 174.600 -0.005 0.000 1.084 208 S CA -1.716 56.482 58.200 -0.004 0.000 1.107 208 S CB 1.091 64.291 63.200 0.001 0.000 0.981 208 S HN 0.031 nan 8.310 nan 0.000 0.466 209 P HA 0.152 nan 4.420 nan 0.000 0.263 209 P C -0.596 176.698 177.300 -0.010 0.000 1.195 209 P CA 0.017 63.107 63.100 -0.016 0.000 0.762 209 P CB 0.180 31.870 31.700 -0.018 0.000 0.799 210 I N 3.603 124.165 120.570 -0.014 0.000 2.379 210 I HA 0.182 4.352 4.170 0.000 0.000 0.290 210 I C 0.519 176.628 176.117 -0.014 0.000 1.063 210 I CA -0.250 61.045 61.300 -0.008 0.000 1.351 210 I CB 0.783 38.781 38.000 -0.003 0.000 1.410 210 I HN 0.111 nan 8.210 nan 0.000 0.505 211 V N 7.923 127.834 119.914 -0.004 0.000 2.715 211 V HA 0.566 4.686 4.120 0.000 0.000 0.310 211 V C -0.657 175.440 176.094 0.004 0.000 1.054 211 V CA -0.514 61.785 62.300 -0.001 0.000 0.928 211 V CB 2.056 33.884 31.823 0.008 0.000 1.007 211 V HN 0.572 nan 8.190 nan 0.000 0.437 212 K N 3.192 123.595 120.400 0.006 0.000 2.427 212 K HA 0.659 4.979 4.320 0.000 0.000 0.252 212 K C -1.069 175.559 176.600 0.046 0.000 0.931 212 K CA -0.300 55.990 56.287 0.006 0.000 0.793 212 K CB 1.898 34.379 32.500 -0.032 0.000 1.211 212 K HN 0.739 nan 8.250 nan 0.000 0.426 213 S N 2.508 118.257 115.700 0.080 0.000 2.595 213 S HA 0.857 5.327 4.470 0.000 0.000 0.281 213 S C -1.575 173.187 174.600 0.269 0.000 1.117 213 S CA -0.777 57.530 58.200 0.179 0.000 0.873 213 S CB 0.791 64.072 63.200 0.135 0.000 1.108 213 S HN 0.481 nan 8.310 nan 0.000 0.477 214 F N 1.735 121.709 119.950 0.040 0.000 2.608 214 F HA 0.742 5.269 4.527 0.000 0.000 0.309 214 F C -1.256 174.558 175.800 0.024 0.000 1.103 214 F CA -0.961 57.044 58.000 0.009 0.000 0.954 214 F CB 1.276 40.260 39.000 -0.027 0.000 1.267 214 F HN 0.419 nan 8.300 nan 0.000 0.444 215 N N 2.645 121.171 118.700 -0.290 0.000 2.265 215 N HA 0.504 5.245 4.740 0.000 0.000 0.300 215 N C -1.058 174.223 175.510 -0.382 0.000 1.148 215 N CA -0.938 51.875 53.050 -0.394 0.000 0.772 215 N CB 2.521 40.911 38.487 -0.162 0.000 1.434 215 N HN 0.695 nan 8.380 nan 0.000 0.481 216 R N 0.000 120.261 120.500 -0.398 0.000 2.786 216 R HA 0.000 4.340 4.340 0.000 0.000 0.208 216 R CA 0.000 55.930 56.100 -0.283 0.000 0.921 216 R CB 0.000 30.089 30.300 -0.352 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535