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 3cg9_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 D N 3.614 124.004 120.400 -0.016 0.000 4.323 2 D HA -0.164 4.493 4.640 0.028 0.000 0.228 2 D C -1.750 174.537 176.300 -0.021 0.000 1.011 2 D CA 1.328 55.318 54.000 -0.017 0.000 1.233 2 D CB -0.276 40.514 40.800 -0.017 0.000 0.738 2 D HN 0.428 nan 8.370 nan 0.000 0.375 3 P HA -0.220 nan 4.420 nan 0.000 0.286 3 P C -2.470 174.812 177.300 -0.031 0.000 1.450 3 P CA 1.152 64.238 63.100 -0.022 0.000 1.394 3 P CB -0.900 30.786 31.700 -0.023 0.000 0.688 4 P HA 0.492 nan 4.420 nan 0.000 0.297 4 P C -1.447 175.829 177.300 -0.040 0.000 1.319 4 P CA -0.218 62.855 63.100 -0.044 0.000 0.810 4 P CB 1.264 32.927 31.700 -0.061 0.000 0.947 5 A N 2.386 125.189 122.820 -0.029 0.000 2.309 5 A HA 0.555 4.892 4.320 0.028 0.000 0.298 5 A C 0.806 178.375 177.584 -0.026 0.000 1.165 5 A CA -0.150 51.875 52.037 -0.020 0.000 0.821 5 A CB -0.128 18.864 19.000 -0.014 0.000 1.102 5 A HN 0.800 nan 8.150 nan 0.000 0.500 6 c N -0.345 118.244 118.600 -0.019 0.000 4.214 6 c HA 0.307 4.894 4.570 0.028 0.000 0.336 6 c C 1.059 175.145 174.090 -0.006 0.000 2.348 6 c CA -0.095 56.219 56.329 -0.024 0.000 1.505 6 c CB -0.704 41.781 42.510 -0.041 0.000 2.638 6 c HN 1.207 nan 8.230 nan 0.000 0.514 7 G N 2.371 111.180 108.800 0.016 0.000 2.716 7 G HA2 0.416 4.393 3.960 0.028 0.000 0.296 7 G HA3 0.416 4.393 3.960 0.028 0.000 0.296 7 G C 0.632 175.540 174.900 0.014 0.000 0.811 7 G CA 0.835 45.959 45.100 0.041 0.000 1.758 7 G HN 1.077 nan 8.290 nan 0.000 0.512 8 S N 1.920 117.613 115.700 -0.011 0.000 2.651 8 S HA 0.316 4.802 4.470 0.028 0.000 0.246 8 S C 0.461 175.026 174.600 -0.059 0.000 1.039 8 S CA -0.555 57.624 58.200 -0.034 0.000 1.013 8 S CB -0.034 63.137 63.200 -0.047 0.000 0.861 8 S HN 0.389 nan 8.310 nan 0.000 0.485 9 I N 2.129 122.684 120.570 -0.025 0.000 2.441 9 I HA 0.213 4.399 4.170 0.028 0.000 0.287 9 I C -0.038 176.066 176.117 -0.022 0.000 1.049 9 I CA -0.828 60.459 61.300 -0.021 0.000 1.381 9 I CB 1.250 39.307 38.000 0.095 0.000 1.409 9 I HN 0.000 nan 8.210 nan 0.000 0.523 10 V N 8.258 128.102 119.914 -0.116 0.000 2.508 10 V HA 0.142 4.279 4.120 0.028 0.000 0.281 10 V C -2.046 174.149 176.094 0.168 0.000 1.041 10 V CA -1.393 60.873 62.300 -0.056 0.000 1.016 10 V CB 0.386 32.026 31.823 -0.304 0.000 0.984 10 V HN 0.599 nan 8.190 nan 0.000 0.478 11 P HA 0.261 nan 4.420 nan 0.000 0.272 11 P C 0.701 178.104 177.300 0.172 0.000 1.223 11 P CA -0.360 62.840 63.100 0.167 0.000 0.784 11 P CB 0.657 32.404 31.700 0.078 0.000 0.923 12 R N 1.565 122.084 120.500 0.032 0.000 2.113 12 R HA -0.227 4.130 4.340 0.028 0.000 0.244 12 R C 2.185 178.117 176.300 -0.613 0.000 1.142 12 R CA 1.714 57.526 56.100 -0.479 0.000 0.953 12 R CB -0.482 29.621 30.300 -0.329 0.000 0.860 12 R HN 0.448 nan 8.270 nan 0.000 0.438 13 R N 0.848 121.193 120.500 -0.258 0.000 2.103 13 R HA -0.208 4.149 4.340 0.028 0.000 0.242 13 R C 2.200 178.433 176.300 -0.111 0.000 1.142 13 R CA 1.864 57.858 56.100 -0.177 0.000 0.960 13 R CB -0.131 30.120 30.300 -0.082 0.000 0.858 13 R HN 0.321 nan 8.270 nan 0.000 0.439 14 E N -0.279 119.913 120.200 -0.014 0.000 2.204 14 E HA -0.168 4.199 4.350 0.028 0.000 0.194 14 E C 1.052 177.777 176.600 0.210 0.000 0.989 14 E CA 1.225 57.684 56.400 0.098 0.000 0.824 14 E CB 0.007 29.791 29.700 0.141 0.000 0.756 14 E HN 0.585 nan 8.360 nan 0.000 0.477 15 W N -0.427 120.936 121.300 0.103 0.000 3.239 15 W HA 0.394 5.070 4.660 0.027 0.000 0.348 15 W C -0.401 176.157 176.519 0.064 0.000 1.183 15 W CA -0.486 56.929 57.345 0.117 0.000 1.819 15 W CB -0.232 29.341 29.460 0.187 0.000 1.091 15 W HN -0.112 nan 8.180 nan 0.000 0.629 16 R N 0.775 121.200 120.500 -0.125 0.000 3.261 16 R HA -0.124 4.233 4.340 0.028 0.000 0.257 16 R C 0.433 176.544 176.300 -0.315 0.000 1.014 16 R CA 0.585 56.581 56.100 -0.172 0.000 0.681 16 R CB -1.875 28.413 30.300 -0.019 0.000 1.155 16 R HN 0.267 nan 8.270 nan 0.000 0.424 17 A N 0.483 122.841 122.820 -0.771 0.000 2.327 17 A HA 0.504 4.841 4.320 0.028 0.000 0.255 17 A C 0.591 177.964 177.584 -0.352 0.000 1.099 17 A CA -0.218 51.321 52.037 -0.829 0.000 0.801 17 A CB 0.414 18.588 19.000 -1.376 0.000 1.062 17 A HN 0.312 nan 8.150 nan 0.000 0.496 18 L N 0.372 121.475 121.223 -0.200 0.000 2.399 18 L HA 0.495 4.851 4.340 0.028 0.000 0.266 18 L C 0.987 177.800 176.870 -0.096 0.000 1.114 18 L CA -0.513 54.268 54.840 -0.098 0.000 0.804 18 L CB 1.154 43.198 42.059 -0.024 0.000 1.146 18 L HN 0.800 nan 8.230 nan 0.000 0.451 19 A N 2.000 124.780 122.820 -0.066 0.000 2.522 19 A HA 0.176 4.512 4.320 0.028 0.000 0.256 19 A C 0.377 177.944 177.584 -0.029 0.000 1.086 19 A CA 0.130 52.135 52.037 -0.053 0.000 0.763 19 A CB 0.121 19.099 19.000 -0.037 0.000 1.024 19 A HN 0.638 nan 8.150 nan 0.000 0.502 20 S N 1.307 116.989 115.700 -0.030 0.000 2.576 20 S HA 0.152 4.638 4.470 0.028 0.000 0.276 20 S C 0.849 175.446 174.600 -0.005 0.000 1.339 20 S CA -0.100 58.095 58.200 -0.008 0.000 1.039 20 S CB 0.370 63.563 63.200 -0.011 0.000 0.902 20 S HN 0.715 nan 8.310 nan 0.000 0.516 21 E N 1.161 121.363 120.200 0.003 0.000 2.511 21 E HA 0.126 4.493 4.350 0.028 0.000 0.209 21 E C -0.086 176.508 176.600 -0.010 0.000 0.986 21 E CA -0.162 56.238 56.400 -0.000 0.000 0.974 21 E CB 0.437 30.142 29.700 0.009 0.000 1.030 21 E HN 0.622 nan 8.360 nan 0.000 0.490 22 c N 1.768 120.358 118.600 -0.015 0.000 2.657 22 c HA 0.144 4.730 4.570 0.028 0.000 0.420 22 c C 1.602 175.677 174.090 -0.025 0.000 1.323 22 c CA -0.148 56.163 56.329 -0.032 0.000 1.894 22 c CB 0.038 42.523 42.510 -0.043 0.000 2.681 22 c HN 0.369 nan 8.230 nan 0.000 0.613 23 R N 0.476 120.959 120.500 -0.028 0.000 2.576 23 R HA 0.145 4.501 4.340 0.028 0.000 0.237 23 R C 0.206 176.496 176.300 -0.017 0.000 0.917 23 R CA -0.043 56.046 56.100 -0.019 0.000 1.002 23 R CB -0.051 30.239 30.300 -0.016 0.000 1.428 23 R HN 0.761 nan 8.270 nan 0.000 0.603 24 E N 1.555 121.738 120.200 -0.028 0.000 2.398 24 E HA 0.128 4.495 4.350 0.028 0.000 0.263 24 E C -0.254 176.340 176.600 -0.010 0.000 1.046 24 E CA 0.436 56.822 56.400 -0.023 0.000 0.908 24 E CB 0.767 30.444 29.700 -0.039 0.000 0.963 24 E HN -0.082 nan 8.360 nan 0.000 0.431 25 R N 1.927 122.430 120.500 0.003 0.000 2.803 25 R HA 0.488 4.845 4.340 0.028 0.000 0.276 25 R C -0.561 175.760 176.300 0.035 0.000 0.978 25 R CA -0.846 55.268 56.100 0.023 0.000 0.939 25 R CB 1.212 31.529 30.300 0.027 0.000 1.179 25 R HN 0.355 nan 8.270 nan 0.000 0.472 26 L N 0.456 121.716 121.223 0.061 0.000 2.416 26 L HA 0.421 4.777 4.340 0.028 0.000 0.262 26 L C 0.106 177.021 176.870 0.075 0.000 1.093 26 L CA -0.504 54.383 54.840 0.080 0.000 0.801 26 L CB 1.568 43.700 42.059 0.123 0.000 1.191 26 L HN 0.541 nan 8.230 nan 0.000 0.459 27 T N 1.290 115.889 114.554 0.074 0.000 2.749 27 T HA 0.389 4.756 4.350 0.028 0.000 0.287 27 T C -0.069 174.671 174.700 0.066 0.000 0.970 27 T CA -0.625 61.511 62.100 0.060 0.000 0.980 27 T CB 0.744 69.640 68.868 0.047 0.000 0.924 27 T HN 0.399 nan 8.240 nan 0.000 0.456 28 R N 3.154 123.685 120.500 0.052 0.000 2.441 28 R HA 0.406 4.762 4.340 0.028 0.000 0.284 28 R C -2.435 173.881 176.300 0.027 0.000 1.070 28 R CA -1.426 54.697 56.100 0.039 0.000 1.047 28 R CB 0.114 30.422 30.300 0.014 0.000 1.016 28 R HN 0.365 nan 8.270 nan 0.000 0.477 29 P HA 0.149 nan 4.420 nan 0.000 0.296 29 P C -0.852 176.482 177.300 0.057 0.000 1.306 29 P CA -0.582 62.533 63.100 0.024 0.000 0.818 29 P CB 1.185 32.890 31.700 0.009 0.000 0.969 30 V N 4.260 124.226 119.914 0.087 0.000 2.637 30 V HA 0.112 4.249 4.120 0.028 0.000 0.296 30 V C 1.933 178.096 176.094 0.116 0.000 1.046 30 V CA 0.141 62.523 62.300 0.137 0.000 1.066 30 V CB 0.835 32.778 31.823 0.201 0.000 0.968 30 V HN 0.627 nan 8.190 nan 0.000 0.483 31 R N 3.018 123.578 120.500 0.101 0.000 2.128 31 R HA 0.080 4.436 4.340 0.028 0.000 0.211 31 R C -0.218 176.003 176.300 -0.133 0.000 1.067 31 R CA 0.512 56.566 56.100 -0.077 0.000 1.010 31 R CB 0.201 30.329 30.300 -0.287 0.000 0.922 31 R HN 0.644 nan 8.270 nan 0.000 0.457 32 Y N -0.381 120.092 120.300 0.288 0.000 2.457 32 Y HA 0.502 5.068 4.550 0.027 0.000 0.333 32 Y C -0.446 175.632 175.900 0.296 0.000 1.119 32 Y CA -1.063 57.234 58.100 0.329 0.000 1.143 32 Y CB 2.107 40.822 38.460 0.426 0.000 1.230 32 Y HN -0.330 nan 8.280 nan 0.000 0.469 33 V N 2.978 123.158 119.914 0.444 0.000 2.531 33 V HA 0.467 4.604 4.120 0.028 0.000 0.301 33 V C -1.000 175.254 176.094 0.267 0.000 1.034 33 V CA -0.896 61.593 62.300 0.314 0.000 0.865 33 V CB 1.813 33.807 31.823 0.285 0.000 0.995 33 V HN 0.534 nan 8.190 nan 0.000 0.424 34 V N 5.669 125.685 119.914 0.170 0.000 2.378 34 V HA 0.436 4.572 4.120 0.028 0.000 0.288 34 V C -0.085 176.048 176.094 0.065 0.000 1.016 34 V CA -0.662 61.700 62.300 0.103 0.000 0.840 34 V CB 1.764 33.643 31.823 0.093 0.000 0.994 34 V HN 0.598 nan 8.190 nan 0.000 0.431 35 V N 4.943 124.934 119.914 0.128 0.000 2.465 35 V HA 0.709 4.846 4.120 0.028 0.000 0.279 35 V C 0.431 176.600 176.094 0.125 0.000 1.045 35 V CA 0.091 62.483 62.300 0.153 0.000 0.938 35 V CB 1.484 33.405 31.823 0.164 0.000 0.986 35 V HN 1.076 nan 8.190 nan 0.000 0.467 36 S N 3.068 118.856 115.700 0.146 0.000 2.638 36 S HA 0.707 5.193 4.470 0.028 0.000 0.274 36 S C -0.910 173.853 174.600 0.272 0.000 1.157 36 S CA -0.935 57.375 58.200 0.182 0.000 0.826 36 S CB 1.988 65.263 63.200 0.125 0.000 1.139 36 S HN 1.000 nan 8.310 nan 0.000 0.474 37 H N -2.029 117.163 119.070 0.204 0.000 2.771 37 H HA 0.676 5.249 4.556 0.028 0.000 0.367 37 H C 0.697 176.139 175.328 0.189 0.000 1.172 37 H CA -0.527 55.653 56.048 0.220 0.000 1.186 37 H CB 1.702 31.654 29.762 0.317 0.000 1.790 37 H HN 0.721 nan 8.280 nan 0.000 0.556 38 T N -1.939 112.695 114.554 0.133 0.000 3.100 38 T HA 0.247 4.613 4.350 0.028 0.000 0.253 38 T C 1.442 176.091 174.700 -0.085 0.000 1.118 38 T CA 0.136 62.285 62.100 0.081 0.000 1.058 38 T CB -0.282 68.609 68.868 0.038 0.000 0.953 38 T HN 1.090 nan 8.240 nan 0.000 0.515 39 A N 0.025 122.539 122.820 -0.510 0.000 2.816 39 A HA 0.014 4.351 4.320 0.028 0.000 0.270 39 A C 1.015 178.448 177.584 -0.252 0.000 1.413 39 A CA 1.148 52.832 52.037 -0.590 0.000 0.866 39 A CB -2.119 16.685 19.000 -0.326 0.000 1.032 39 A HN 1.148 nan 8.150 nan 0.000 0.642 40 G N -0.942 107.748 108.800 -0.183 0.000 2.890 40 G HA2 0.678 4.654 3.960 0.028 0.000 0.189 40 G HA3 0.678 4.654 3.960 0.028 0.000 0.189 40 G C 0.230 175.028 174.900 -0.170 0.000 1.342 40 G CA 0.420 45.434 45.100 -0.145 0.000 1.026 40 G HN 1.672 nan 8.290 nan 0.000 0.579 41 S N -0.565 115.025 115.700 -0.182 0.000 2.537 41 S HA 0.457 4.944 4.470 0.028 0.000 0.275 41 S C 0.027 174.484 174.600 -0.239 0.000 1.272 41 S CA -0.630 57.401 58.200 -0.282 0.000 1.050 41 S CB 0.674 63.720 63.200 -0.256 0.000 0.961 41 S HN 0.866 nan 8.310 nan 0.000 0.496 42 H N -0.389 118.621 119.070 -0.100 0.000 2.534 42 H HA 0.702 5.269 4.556 0.017 0.000 0.364 42 H C 0.264 175.566 175.328 -0.044 0.000 1.328 42 H CA -1.079 54.933 56.048 -0.060 0.000 1.415 42 H CB 0.147 29.875 29.762 -0.057 0.000 1.573 42 H HN 0.962 nan 8.280 nan 0.000 0.601 43 c N 0.745 119.441 118.600 0.161 0.000 2.608 43 c HA 0.440 5.027 4.570 0.028 0.000 0.325 43 c C -0.582 173.572 174.090 0.107 0.000 1.147 43 c CA -0.804 55.576 56.329 0.085 0.000 1.359 43 c CB 1.342 43.845 42.510 -0.013 0.000 1.912 43 c HN 1.020 nan 8.230 nan 0.000 0.466 44 D N 1.148 121.607 120.400 0.098 0.000 2.623 44 D HA 0.287 4.943 4.640 0.028 0.000 0.252 44 D C 0.236 176.578 176.300 0.070 0.000 1.294 44 D CA 0.143 54.193 54.000 0.084 0.000 0.824 44 D CB 0.247 41.091 40.800 0.073 0.000 1.070 44 D HN 0.954 nan 8.370 nan 0.000 0.487 45 T N -4.570 110.026 114.554 0.070 0.000 2.894 45 T HA 0.468 4.834 4.350 0.028 0.000 0.309 45 T C -2.580 172.176 174.700 0.093 0.000 1.208 45 T CA -1.694 60.447 62.100 0.069 0.000 1.016 45 T CB 2.409 71.309 68.868 0.053 0.000 1.192 45 T HN -0.416 nan 8.240 nan 0.000 0.491 46 P HA 0.082 nan 4.420 nan 0.000 0.222 46 P C 1.365 178.752 177.300 0.145 0.000 1.147 46 P CA 1.056 64.250 63.100 0.157 0.000 0.790 46 P CB -0.067 31.700 31.700 0.111 0.000 0.780 47 A N 0.016 122.891 122.820 0.091 0.000 1.843 47 A HA -0.109 4.227 4.320 0.028 0.000 0.213 47 A C 2.345 179.957 177.584 0.046 0.000 1.202 47 A CA 1.861 53.941 52.037 0.072 0.000 0.607 47 A CB -1.460 17.572 19.000 0.053 0.000 0.847 47 A HN 0.280 nan 8.150 nan 0.000 0.445 48 S N -0.730 114.987 115.700 0.029 0.000 2.419 48 S HA -0.189 4.297 4.470 0.028 0.000 0.233 48 S C 1.895 176.466 174.600 -0.047 0.000 1.016 48 S CA 1.405 59.604 58.200 -0.002 0.000 0.974 48 S CB -1.210 61.992 63.200 0.004 0.000 0.786 48 S HN 0.546 nan 8.310 nan 0.000 0.492 49 c N 1.989 120.551 118.600 -0.062 0.000 2.476 49 c HA 0.294 4.881 4.570 0.028 0.000 0.278 49 c C 3.344 177.201 174.090 -0.388 0.000 1.274 49 c CA 0.421 56.603 56.329 -0.246 0.000 1.713 49 c CB -1.611 40.761 42.510 -0.229 0.000 2.039 49 c HN 0.748 nan 8.230 nan 0.000 0.484 50 A N -0.308 122.424 122.820 -0.147 0.000 1.986 50 A HA -0.241 4.095 4.320 0.028 0.000 0.220 50 A C 2.155 179.741 177.584 0.003 0.000 1.171 50 A CA 1.675 53.713 52.037 0.002 0.000 0.640 50 A CB -0.502 18.631 19.000 0.221 0.000 0.811 50 A HN 0.644 nan 8.150 nan 0.000 0.451 51 Q N -0.817 118.969 119.800 -0.023 0.000 2.016 51 Q HA -0.159 4.198 4.340 0.028 0.000 0.200 51 Q C 2.274 178.240 176.000 -0.056 0.000 0.978 51 Q CA 1.459 57.257 55.803 -0.009 0.000 0.833 51 Q CB -0.428 28.301 28.738 -0.015 0.000 0.895 51 Q HN 0.650 nan 8.270 nan 0.000 0.427 52 Q N -0.239 119.481 119.800 -0.133 0.000 2.170 52 Q HA -0.059 4.297 4.340 0.028 0.000 0.203 52 Q C 1.879 177.751 176.000 -0.213 0.000 0.976 52 Q CA 1.354 57.060 55.803 -0.161 0.000 0.858 52 Q CB -0.281 28.345 28.738 -0.186 0.000 0.907 52 Q HN 0.358 nan 8.270 nan 0.000 0.433 53 A N 0.590 123.195 122.820 -0.359 0.000 1.898 53 A HA -0.219 4.118 4.320 0.028 0.000 0.216 53 A C 2.058 179.566 177.584 -0.127 0.000 1.181 53 A CA 1.468 53.186 52.037 -0.532 0.000 0.620 53 A CB -0.483 17.813 19.000 -1.172 0.000 0.819 53 A HN 0.401 nan 8.150 nan 0.000 0.442 54 Q N -0.185 119.700 119.800 0.140 0.000 2.124 54 Q HA -0.184 4.173 4.340 0.028 0.000 0.202 54 Q C 1.930 178.015 176.000 0.142 0.000 0.977 54 Q CA 1.683 57.655 55.803 0.283 0.000 0.850 54 Q CB -0.289 28.577 28.738 0.214 0.000 0.901 54 Q HN 0.802 nan 8.270 nan 0.000 0.429 55 N N -0.404 118.327 118.700 0.051 0.000 2.039 55 N HA -0.148 4.609 4.740 0.028 0.000 0.193 55 N C 1.861 177.401 175.510 0.049 0.000 1.044 55 N CA 1.356 54.425 53.050 0.032 0.000 0.847 55 N CB -0.027 38.449 38.487 -0.018 0.000 1.030 55 N HN -0.012 nan 8.380 nan 0.000 0.422 56 V N 1.585 121.498 119.914 -0.002 0.000 2.324 56 V HA -0.274 3.863 4.120 0.028 0.000 0.250 56 V C 2.459 178.493 176.094 -0.101 0.000 1.060 56 V CA 1.690 63.976 62.300 -0.023 0.000 1.042 56 V CB -0.685 31.095 31.823 -0.070 0.000 0.650 56 V HN 0.420 nan 8.190 nan 0.000 0.450 57 Q N -0.438 119.366 119.800 0.008 0.000 2.123 57 Q HA -0.195 4.162 4.340 0.028 0.000 0.199 57 Q C 2.501 178.581 176.000 0.133 0.000 0.966 57 Q CA 1.801 57.660 55.803 0.093 0.000 0.845 57 Q CB -0.157 28.758 28.738 0.294 0.000 0.907 57 Q HN 0.603 nan 8.270 nan 0.000 0.439 58 S N -0.403 115.380 115.700 0.139 0.000 2.383 58 S HA -0.193 4.293 4.470 0.028 0.000 0.229 58 S C 1.753 176.457 174.600 0.173 0.000 1.030 58 S CA 1.281 59.561 58.200 0.133 0.000 1.002 58 S CB -0.459 62.807 63.200 0.110 0.000 0.829 58 S HN 0.638 nan 8.310 nan 0.000 0.467 59 Y N 1.709 122.035 120.300 0.043 0.000 2.163 59 Y HA -0.067 4.499 4.550 0.028 0.000 0.288 59 Y C 2.107 178.065 175.900 0.096 0.000 1.136 59 Y CA 2.018 60.151 58.100 0.055 0.000 1.147 59 Y CB -1.194 37.308 38.460 0.069 0.000 0.987 59 Y HN 0.516 nan 8.280 nan 0.000 0.509 60 H N -1.350 117.591 119.070 -0.215 0.000 2.353 60 H HA -0.112 4.462 4.556 0.030 0.000 0.300 60 H C 2.285 177.520 175.328 -0.156 0.000 1.090 60 H CA 1.915 57.756 56.048 -0.345 0.000 1.327 60 H CB -0.062 29.704 29.762 0.006 0.000 1.383 60 H HN 0.403 nan 8.280 nan 0.000 0.508 61 V N -0.807 119.191 119.914 0.140 0.000 2.599 61 V HA -0.003 4.134 4.120 0.028 0.000 0.245 61 V C 2.032 178.158 176.094 0.053 0.000 1.046 61 V CA 0.977 63.349 62.300 0.120 0.000 1.065 61 V CB -0.076 31.824 31.823 0.130 0.000 0.703 61 V HN 0.148 nan 8.190 nan 0.000 0.464 62 R N 0.277 120.806 120.500 0.048 0.000 2.140 62 R HA 0.151 4.508 4.340 0.028 0.000 0.213 62 R C 2.180 178.489 176.300 0.014 0.000 1.059 62 R CA 1.296 57.419 56.100 0.038 0.000 1.000 62 R CB -0.172 30.163 30.300 0.057 0.000 0.910 62 R HN 0.553 nan 8.270 nan 0.000 0.455 63 N N 0.278 118.978 118.700 0.000 0.000 2.349 63 N HA 0.030 4.787 4.740 0.028 0.000 0.180 63 N C 1.560 176.975 175.510 -0.159 0.000 1.024 63 N CA 0.822 53.862 53.050 -0.015 0.000 0.869 63 N CB 0.308 38.884 38.487 0.147 0.000 1.022 63 N HN 0.114 nan 8.380 nan 0.000 0.433 64 L N 0.491 121.492 121.223 -0.370 0.000 2.591 64 L HA 0.214 4.570 4.340 0.028 0.000 0.228 64 L C 0.894 177.546 176.870 -0.362 0.000 1.133 64 L CA 0.031 54.515 54.840 -0.592 0.000 0.880 64 L CB -0.443 40.828 42.059 -1.313 0.000 1.033 64 L HN 0.157 nan 8.230 nan 0.000 0.450 65 G N -0.351 108.369 108.800 -0.133 0.000 2.283 65 G HA2 -0.261 3.715 3.960 0.028 0.000 0.280 65 G HA3 -0.261 3.715 3.960 0.028 0.000 0.280 65 G C -0.225 174.792 174.900 0.196 0.000 1.029 65 G CA -0.138 44.978 45.100 0.027 0.000 0.840 65 G HN 0.219 nan 8.290 nan 0.000 0.505 66 W N -1.062 120.206 121.300 -0.054 0.000 2.303 66 W HA 0.507 5.183 4.660 0.026 0.000 0.334 66 W C 1.885 178.391 176.519 -0.021 0.000 1.197 66 W CA -1.331 55.982 57.345 -0.053 0.000 1.262 66 W CB 0.169 29.578 29.460 -0.086 0.000 1.153 66 W HN 0.535 nan 8.180 nan 0.000 0.596 67 c N -0.738 117.940 118.600 0.130 0.000 2.443 67 c HA 0.017 4.603 4.570 0.028 0.000 0.290 67 c C 0.278 174.413 174.090 0.076 0.000 1.476 67 c CA 0.699 57.065 56.329 0.063 0.000 1.772 67 c CB -1.654 40.853 42.510 -0.005 0.000 1.714 67 c HN 0.615 nan 8.230 nan 0.000 0.562 68 D N -2.629 117.851 120.400 0.134 0.000 2.993 68 D HA 0.115 4.772 4.640 0.028 0.000 0.284 68 D C -1.000 175.441 176.300 0.236 0.000 1.172 68 D CA -0.320 53.768 54.000 0.145 0.000 0.729 68 D CB 0.824 41.670 40.800 0.078 0.000 1.270 68 D HN 0.107 nan 8.370 nan 0.000 0.436 69 V N 1.903 121.964 119.914 0.245 0.000 2.644 69 V HA 0.362 4.499 4.120 0.028 0.000 0.305 69 V C 1.701 177.962 176.094 0.279 0.000 1.053 69 V CA 1.694 64.168 62.300 0.290 0.000 1.186 69 V CB 0.818 32.772 31.823 0.217 0.000 0.895 69 V HN 0.726 nan 8.190 nan 0.000 0.490 70 G N 5.765 114.834 108.800 0.449 0.000 2.470 70 G HA2 -0.143 3.834 3.960 0.028 0.000 0.220 70 G HA3 -0.143 3.834 3.960 0.028 0.000 0.220 70 G C 0.339 175.179 174.900 -0.100 0.000 1.121 70 G CA 0.432 45.544 45.100 0.022 0.000 0.766 70 G HN 0.734 nan 8.290 nan 0.000 0.553 71 Y N -0.484 119.946 120.300 0.216 0.000 2.316 71 Y HA 0.320 4.888 4.550 0.029 0.000 0.324 71 Y C 1.375 177.252 175.900 -0.038 0.000 1.267 71 Y CA -0.631 57.520 58.100 0.085 0.000 1.311 71 Y CB 0.833 39.316 38.460 0.038 0.000 1.267 71 Y HN -0.105 nan 8.280 nan 0.000 0.516 72 N N 0.003 118.722 118.700 0.032 0.000 2.333 72 N HA 0.114 4.870 4.740 0.028 0.000 0.178 72 N C -1.143 173.944 175.510 -0.704 0.000 1.018 72 N CA 0.743 53.617 53.050 -0.293 0.000 0.882 72 N CB 0.241 38.596 38.487 -0.220 0.000 0.984 72 N HN 0.389 nan 8.380 nan 0.000 0.434 73 F N -0.708 119.180 119.950 -0.103 0.000 2.631 73 F HA 0.499 5.041 4.527 0.025 0.000 0.308 73 F C -1.347 174.353 175.800 -0.166 0.000 1.097 73 F CA -1.074 56.827 58.000 -0.165 0.000 0.952 73 F CB 1.545 40.369 39.000 -0.293 0.000 1.307 73 F HN -0.340 nan 8.300 nan 0.000 0.450 74 L N 3.262 124.502 121.223 0.028 0.000 2.381 74 L HA 0.582 4.938 4.340 0.028 0.000 0.274 74 L C -1.015 175.796 176.870 -0.098 0.000 0.988 74 L CA -0.297 54.463 54.840 -0.133 0.000 0.824 74 L CB 1.624 43.557 42.059 -0.211 0.000 1.263 74 L HN 0.327 nan 8.230 nan 0.000 0.410 75 I N 2.044 122.449 120.570 -0.274 0.000 2.392 75 I HA 0.717 4.903 4.170 0.028 0.000 0.295 75 I C 0.797 176.840 176.117 -0.123 0.000 0.985 75 I CA 0.035 61.160 61.300 -0.292 0.000 1.221 75 I CB 1.636 39.159 38.000 -0.796 0.000 1.366 75 I HN 0.622 nan 8.210 nan 0.000 0.467 76 G N 3.354 112.180 108.800 0.043 0.000 2.568 76 G HA2 0.430 4.406 3.960 0.028 0.000 0.313 76 G HA3 0.430 4.406 3.960 0.028 0.000 0.313 76 G C 0.162 175.138 174.900 0.127 0.000 1.227 76 G CA -0.389 44.769 45.100 0.095 0.000 0.979 76 G HN 0.632 nan 8.290 nan 0.000 0.486 77 E N -0.075 120.213 120.200 0.147 0.000 2.502 77 E HA -0.070 4.296 4.350 0.028 0.000 0.194 77 E C 0.848 177.510 176.600 0.103 0.000 1.062 77 E CA 0.428 56.911 56.400 0.138 0.000 0.867 77 E CB 0.353 30.132 29.700 0.131 0.000 0.888 77 E HN 0.636 nan 8.360 nan 0.000 0.510 78 D N -0.134 120.332 120.400 0.110 0.000 2.349 78 D HA -0.020 4.637 4.640 0.028 0.000 0.224 78 D C 1.308 177.653 176.300 0.076 0.000 1.029 78 D CA 0.686 54.744 54.000 0.097 0.000 0.879 78 D CB 0.010 40.887 40.800 0.129 0.000 0.906 78 D HN 0.158 nan 8.370 nan 0.000 0.528 79 G N 0.001 108.845 108.800 0.073 0.000 2.143 79 G HA2 -0.242 3.734 3.960 0.028 0.000 0.249 79 G HA3 -0.242 3.734 3.960 0.028 0.000 0.249 79 G C -0.019 174.883 174.900 0.002 0.000 0.981 79 G CA 0.436 45.559 45.100 0.039 0.000 0.665 79 G HN 0.415 nan 8.290 nan 0.000 0.528 80 L N -0.585 120.644 121.223 0.009 0.000 2.313 80 L HA 0.808 5.164 4.340 0.028 0.000 0.268 80 L C 0.262 177.042 176.870 -0.150 0.000 1.010 80 L CA -1.469 53.304 54.840 -0.113 0.000 0.814 80 L CB 2.084 44.003 42.059 -0.233 0.000 1.304 80 L HN -0.095 nan 8.230 nan 0.000 0.441 81 V N 0.817 120.567 119.914 -0.273 0.000 2.417 81 V HA 0.341 4.478 4.120 0.028 0.000 0.291 81 V C -1.130 174.788 176.094 -0.294 0.000 1.024 81 V CA -0.505 61.678 62.300 -0.195 0.000 0.861 81 V CB 1.392 33.105 31.823 -0.183 0.000 0.985 81 V HN 0.364 nan 8.190 nan 0.000 0.436 82 Y N 2.358 122.609 120.300 -0.081 0.000 2.335 82 Y HA 0.350 4.911 4.550 0.018 0.000 0.339 82 Y C 0.638 176.558 175.900 0.033 0.000 0.987 82 Y CA -0.731 57.293 58.100 -0.127 0.000 1.140 82 Y CB 1.095 39.251 38.460 -0.508 0.000 1.173 82 Y HN 0.676 nan 8.280 nan 0.000 0.486 83 E N 2.448 122.835 120.200 0.312 0.000 2.415 83 E HA 0.201 4.568 4.350 0.028 0.000 0.260 83 E C 0.323 177.066 176.600 0.237 0.000 1.016 83 E CA 0.278 56.815 56.400 0.230 0.000 0.924 83 E CB 0.484 30.335 29.700 0.251 0.000 0.961 83 E HN 0.951 nan 8.360 nan 0.000 0.459 84 G N 4.282 113.006 108.800 -0.127 0.000 3.223 84 G HA2 0.016 3.992 3.960 0.028 0.000 0.198 84 G HA3 0.016 3.992 3.960 0.028 0.000 0.198 84 G C 0.691 175.549 174.900 -0.071 0.000 1.980 84 G CA -0.372 44.746 45.100 0.030 0.000 0.828 84 G HN 0.564 nan 8.290 nan 0.000 0.680 85 R N 0.552 120.950 120.500 -0.170 0.000 2.313 85 R HA 0.256 4.612 4.340 0.028 0.000 0.199 85 R C 1.293 177.437 176.300 -0.261 0.000 0.958 85 R CA 0.524 56.538 56.100 -0.143 0.000 1.047 85 R CB -0.240 30.011 30.300 -0.083 0.000 0.955 85 R HN 0.719 nan 8.270 nan 0.000 0.481 86 G N 0.523 108.957 108.800 -0.610 0.000 2.804 86 G HA2 -0.294 3.683 3.960 0.028 0.000 0.230 86 G HA3 -0.294 3.683 3.960 0.028 0.000 0.230 86 G C 0.057 174.712 174.900 -0.407 0.000 1.386 86 G CA -0.063 44.608 45.100 -0.716 0.000 0.875 86 G HN 0.459 nan 8.290 nan 0.000 0.557 87 W N -0.094 121.230 121.300 0.041 0.000 2.611 87 W HA 0.098 4.775 4.660 0.029 0.000 0.251 87 W C 2.320 178.882 176.519 0.072 0.000 1.265 87 W CA 0.616 58.045 57.345 0.140 0.000 1.295 87 W CB 0.010 29.575 29.460 0.175 0.000 1.129 87 W HN 0.459 nan 8.180 nan 0.000 0.630 88 N N -0.328 118.508 118.700 0.226 0.000 2.348 88 N HA 0.087 4.844 4.740 0.028 0.000 0.183 88 N C -0.190 175.371 175.510 0.084 0.000 1.094 88 N CA 0.413 53.552 53.050 0.149 0.000 0.885 88 N CB 0.429 38.990 38.487 0.123 0.000 1.065 88 N HN 0.010 nan 8.380 nan 0.000 0.472 89 I N 2.121 122.718 120.570 0.045 0.000 2.321 89 I HA 0.070 4.256 4.170 0.028 0.000 0.291 89 I C 0.644 176.770 176.117 0.014 0.000 0.998 89 I CA -0.906 60.404 61.300 0.016 0.000 1.227 89 I CB 1.226 39.220 38.000 -0.010 0.000 1.368 89 I HN -0.104 nan 8.210 nan 0.000 0.466 90 K N 5.529 125.937 120.400 0.013 0.000 2.466 90 K HA 0.150 4.487 4.320 0.028 0.000 0.278 90 K C 0.363 176.944 176.600 -0.031 0.000 1.048 90 K CA 0.174 56.465 56.287 0.007 0.000 1.088 90 K CB 0.171 32.659 32.500 -0.020 0.000 0.884 90 K HN 0.818 nan 8.250 nan 0.000 0.478 91 G N 2.181 110.989 108.800 0.013 0.000 2.543 91 G HA2 0.538 4.514 3.960 0.028 0.000 0.290 91 G HA3 0.538 4.514 3.960 0.028 0.000 0.290 91 G C -1.046 173.738 174.900 -0.194 0.000 1.310 91 G CA -0.488 44.605 45.100 -0.012 0.000 1.025 91 G HN 0.764 nan 8.290 nan 0.000 0.502 92 A N -0.521 122.125 122.820 -0.290 0.000 2.763 92 A HA 0.612 4.949 4.320 0.028 0.000 0.325 92 A C -0.029 177.344 177.584 -0.350 0.000 1.209 92 A CA -0.299 51.427 52.037 -0.519 0.000 0.764 92 A CB 0.064 18.451 19.000 -1.022 0.000 1.120 92 A HN 1.004 nan 8.150 nan 0.000 0.463 93 H N -1.709 117.278 119.070 -0.137 0.000 3.734 93 H HA 0.570 5.143 4.556 0.028 0.000 0.253 93 H C 0.604 175.938 175.328 0.011 0.000 1.072 93 H CA 0.751 56.758 56.048 -0.069 0.000 1.147 93 H CB 0.606 30.355 29.762 -0.022 0.000 1.495 93 H HN 0.533 nan 8.280 nan 0.000 0.588 94 A N 0.490 123.235 122.820 -0.125 0.000 2.661 94 A HA 0.710 5.046 4.320 0.028 0.000 0.278 94 A C 0.940 178.608 177.584 0.141 0.000 1.090 94 A CA 0.199 52.322 52.037 0.142 0.000 0.969 94 A CB -0.119 19.016 19.000 0.224 0.000 1.240 94 A HN 1.060 nan 8.150 nan 0.000 0.578 95 G N -0.346 108.471 108.800 0.028 0.000 2.555 95 G HA2 0.024 4.001 3.960 0.028 0.000 0.686 95 G HA3 0.024 4.001 3.960 0.028 0.000 0.686 95 G C -2.174 172.724 174.900 -0.003 0.000 1.275 95 G CA -0.240 44.889 45.100 0.048 0.000 0.871 95 G HN -0.043 nan 8.290 nan 0.000 0.603 96 P HA 0.011 nan 4.420 nan 0.000 0.222 96 P C 1.832 179.086 177.300 -0.075 0.000 1.147 96 P CA 2.170 65.239 63.100 -0.052 0.000 0.790 96 P CB 0.115 31.791 31.700 -0.040 0.000 0.780 97 T N -2.414 112.096 114.554 -0.073 0.000 2.852 97 T HA -0.057 4.310 4.350 0.028 0.000 0.256 97 T C 1.194 175.666 174.700 -0.380 0.000 1.038 97 T CA 1.071 63.027 62.100 -0.239 0.000 1.141 97 T CB -0.675 68.021 68.868 -0.288 0.000 0.869 97 T HN 0.158 nan 8.240 nan 0.000 0.439 98 W N 1.785 123.043 121.300 -0.069 0.000 2.640 98 W HA 0.224 4.901 4.660 0.028 0.000 0.268 98 W C 2.160 178.644 176.519 -0.058 0.000 1.263 98 W CA -0.469 56.839 57.345 -0.062 0.000 1.344 98 W CB -0.470 28.973 29.460 -0.029 0.000 1.093 98 W HN 0.123 nan 8.180 nan 0.000 0.603 99 N N 0.785 119.500 118.700 0.024 0.000 2.060 99 N HA -0.176 4.581 4.740 0.028 0.000 0.195 99 N C -0.974 174.534 175.510 -0.004 0.000 1.028 99 N CA 1.791 54.772 53.050 -0.115 0.000 0.861 99 N CB -2.013 36.348 38.487 -0.209 0.000 1.029 99 N HN 0.111 nan 8.380 nan 0.000 0.428 100 P HA -0.000 nan 4.420 nan 0.000 0.221 100 P C 1.173 178.516 177.300 0.071 0.000 1.150 100 P CA 0.856 63.962 63.100 0.011 0.000 0.800 100 P CB -0.075 31.607 31.700 -0.030 0.000 0.787 101 I N -4.525 116.108 120.570 0.104 0.000 3.914 101 I HA 0.363 4.550 4.170 0.028 0.000 0.333 101 I C 0.084 176.434 176.117 0.389 0.000 1.449 101 I CA -0.396 61.028 61.300 0.207 0.000 1.135 101 I CB -0.035 38.053 38.000 0.147 0.000 1.073 101 I HN -0.150 nan 8.210 nan 0.000 0.401 102 S N 0.201 116.121 115.700 0.366 0.000 2.688 102 S HA 0.697 5.184 4.470 0.028 0.000 0.275 102 S C -1.037 173.801 174.600 0.398 0.000 1.175 102 S CA -0.788 57.681 58.200 0.449 0.000 0.818 102 S CB 2.026 65.566 63.200 0.567 0.000 1.157 102 S HN 0.187 nan 8.310 nan 0.000 0.482 103 I N 0.608 121.388 120.570 0.350 0.000 2.498 103 I HA 0.603 4.789 4.170 0.028 0.000 0.290 103 I C 0.052 176.180 176.117 0.019 0.000 1.032 103 I CA -0.678 60.768 61.300 0.242 0.000 1.073 103 I CB 2.217 40.372 38.000 0.258 0.000 1.251 103 I HN 0.961 nan 8.210 nan 0.000 0.426 104 G N 7.942 116.554 108.800 -0.313 0.000 2.468 104 G HA2 0.536 4.512 3.960 0.028 0.000 0.315 104 G HA3 0.536 4.512 3.960 0.028 0.000 0.315 104 G C -0.494 174.314 174.900 -0.155 0.000 1.203 104 G CA -0.314 44.398 45.100 -0.647 0.000 0.962 104 G HN 0.492 nan 8.290 nan 0.000 0.476 105 I N 0.626 121.164 120.570 -0.053 0.000 2.392 105 I HA 0.782 4.968 4.170 0.028 0.000 0.295 105 I C -0.789 175.280 176.117 -0.080 0.000 0.985 105 I CA -0.709 60.573 61.300 -0.030 0.000 1.221 105 I CB 1.811 39.791 38.000 -0.034 0.000 1.366 105 I HN 0.301 nan 8.210 nan 0.000 0.467 106 S N 6.012 121.569 115.700 -0.238 0.000 2.594 106 S HA 0.649 5.136 4.470 0.028 0.000 0.296 106 S C -1.005 173.451 174.600 -0.240 0.000 1.124 106 S CA -0.463 57.559 58.200 -0.296 0.000 1.011 106 S CB 0.744 63.333 63.200 -1.019 0.000 1.016 106 S HN 0.418 nan 8.310 nan 0.000 0.485 107 F N 3.887 123.775 119.950 -0.105 0.000 2.456 107 F HA 0.372 4.913 4.527 0.025 0.000 0.358 107 F C 0.941 176.781 175.800 0.067 0.000 1.095 107 F CA -0.332 57.649 58.000 -0.031 0.000 1.216 107 F CB 0.652 39.573 39.000 -0.131 0.000 1.125 107 F HN 0.427 nan 8.300 nan 0.000 0.549 108 M N 3.855 123.554 119.600 0.164 0.000 2.341 108 M HA 0.454 4.951 4.480 0.028 0.000 0.336 108 M C 0.462 176.914 176.300 0.252 0.000 1.489 108 M CA 0.279 55.643 55.300 0.106 0.000 1.278 108 M CB -0.234 32.340 32.600 -0.042 0.000 1.657 108 M HN 0.820 nan 8.290 nan 0.000 0.455 109 G N 2.025 110.950 108.800 0.209 0.000 2.356 109 G HA2 -0.022 3.955 3.960 0.028 0.000 0.300 109 G HA3 -0.022 3.955 3.960 0.028 0.000 0.300 109 G C -2.048 172.768 174.900 -0.141 0.000 1.331 109 G CA -0.951 44.164 45.100 0.026 0.000 0.905 109 G HN 0.529 nan 8.290 nan 0.000 0.587 110 N N -0.125 118.355 118.700 -0.366 0.000 2.518 110 N HA 0.446 5.202 4.740 0.028 0.000 0.254 110 N C -1.064 174.294 175.510 -0.255 0.000 0.979 110 N CA -0.446 52.440 53.050 -0.274 0.000 0.930 110 N CB 0.968 39.330 38.487 -0.207 0.000 1.152 110 N HN 0.443 nan 8.380 nan 0.000 0.505 111 Y N 2.976 123.470 120.300 0.323 0.000 2.833 111 Y HA 0.255 4.819 4.550 0.024 0.000 0.339 111 Y C 1.636 177.596 175.900 0.100 0.000 1.032 111 Y CA -0.444 57.747 58.100 0.152 0.000 1.450 111 Y CB 0.374 38.870 38.460 0.060 0.000 1.296 111 Y HN 0.426 nan 8.280 nan 0.000 0.535 112 M N 0.199 119.912 119.600 0.189 0.000 2.156 112 M HA -0.086 4.411 4.480 0.028 0.000 0.264 112 M C 0.678 177.019 176.300 0.067 0.000 1.067 112 M CA 1.518 56.888 55.300 0.117 0.000 1.131 112 M CB -0.120 32.539 32.600 0.099 0.000 1.368 112 M HN 0.330 nan 8.290 nan 0.000 0.416 113 N N 0.577 119.307 118.700 0.050 0.000 2.622 113 N HA 0.236 4.993 4.740 0.028 0.000 0.304 113 N C -1.081 174.443 175.510 0.023 0.000 1.844 113 N CA 0.077 53.145 53.050 0.030 0.000 0.886 113 N CB 1.248 39.744 38.487 0.015 0.000 1.366 113 N HN 0.217 nan 8.380 nan 0.000 0.491 114 R N -0.483 120.048 120.500 0.052 0.000 2.663 114 R HA 0.453 4.809 4.340 0.028 0.000 0.267 114 R C -1.107 175.293 176.300 0.167 0.000 1.038 114 R CA -0.724 55.410 56.100 0.057 0.000 0.886 114 R CB 2.138 32.415 30.300 -0.038 0.000 1.249 114 R HN -0.148 nan 8.270 nan 0.000 0.463 115 V N 0.969 120.965 119.914 0.135 0.000 2.513 115 V HA 0.534 4.671 4.120 0.028 0.000 0.299 115 V C -2.067 174.127 176.094 0.166 0.000 1.035 115 V CA -2.033 60.332 62.300 0.108 0.000 0.889 115 V CB 1.492 33.329 31.823 0.023 0.000 0.988 115 V HN 0.675 nan 8.190 nan 0.000 0.440 116 P HA 0.357 nan 4.420 nan 0.000 0.274 116 P C -2.796 174.553 177.300 0.082 0.000 1.231 116 P CA -1.599 61.570 63.100 0.115 0.000 0.790 116 P CB 0.200 31.767 31.700 -0.222 0.000 0.951 117 P HA 0.093 nan 4.420 nan 0.000 0.267 117 P C -1.876 175.470 177.300 0.076 0.000 1.200 117 P CA -0.935 62.208 63.100 0.071 0.000 0.772 117 P CB -0.786 30.954 31.700 0.067 0.000 0.855 118 P HA -0.194 nan 4.420 nan 0.000 0.217 118 P C 1.228 178.568 177.300 0.067 0.000 1.148 118 P CA 1.589 64.726 63.100 0.061 0.000 0.828 118 P CB -0.138 31.587 31.700 0.042 0.000 0.783 119 R N -0.899 119.637 120.500 0.060 0.000 2.189 119 R HA 0.115 4.472 4.340 0.028 0.000 0.218 119 R C 1.962 178.303 176.300 0.068 0.000 1.074 119 R CA 1.287 57.417 56.100 0.052 0.000 0.991 119 R CB -1.088 29.237 30.300 0.040 0.000 0.883 119 R HN 0.062 nan 8.270 nan 0.000 0.457 120 A N 1.973 124.859 122.820 0.111 0.000 1.874 120 A HA 0.082 4.418 4.320 0.028 0.000 0.214 120 A C 2.233 179.951 177.584 0.223 0.000 1.189 120 A CA 0.567 52.696 52.037 0.154 0.000 0.615 120 A CB -0.374 18.769 19.000 0.238 0.000 0.830 120 A HN 0.228 nan 8.150 nan 0.000 0.443 121 L N -0.731 120.649 121.223 0.261 0.000 2.012 121 L HA -0.232 4.124 4.340 0.028 0.000 0.210 121 L C 2.908 179.879 176.870 0.167 0.000 1.073 121 L CA 1.573 56.603 54.840 0.318 0.000 0.748 121 L CB -0.556 41.657 42.059 0.256 0.000 0.891 121 L HN 0.372 nan 8.230 nan 0.000 0.431 122 R N -0.139 120.411 120.500 0.084 0.000 2.094 122 R HA -0.210 4.147 4.340 0.028 0.000 0.239 122 R C 2.412 178.702 176.300 -0.017 0.000 1.137 122 R CA 1.604 57.711 56.100 0.013 0.000 0.943 122 R CB -0.664 29.641 30.300 0.008 0.000 0.850 122 R HN 0.393 nan 8.270 nan 0.000 0.433 123 A N 1.140 123.955 122.820 -0.008 0.000 1.927 123 A HA -0.232 4.105 4.320 0.028 0.000 0.220 123 A C 2.363 179.894 177.584 -0.089 0.000 1.185 123 A CA 2.115 54.119 52.037 -0.054 0.000 0.639 123 A CB -0.704 18.261 19.000 -0.058 0.000 0.820 123 A HN 0.481 nan 8.150 nan 0.000 0.451 124 A N -1.386 121.405 122.820 -0.050 0.000 1.841 124 A HA -0.159 4.178 4.320 0.028 0.000 0.214 124 A C 2.142 179.667 177.584 -0.098 0.000 1.195 124 A CA 1.998 54.004 52.037 -0.052 0.000 0.611 124 A CB -0.696 18.408 19.000 0.173 0.000 0.835 124 A HN 0.509 nan 8.150 nan 0.000 0.443 125 Q N -0.017 119.690 119.800 -0.155 0.000 2.152 125 Q HA -0.243 4.114 4.340 0.028 0.000 0.206 125 Q C 1.898 177.781 176.000 -0.195 0.000 0.985 125 Q CA 2.294 57.908 55.803 -0.315 0.000 0.863 125 Q CB -0.410 28.117 28.738 -0.351 0.000 0.904 125 Q HN 0.748 nan 8.270 nan 0.000 0.422 126 N N -0.934 117.684 118.700 -0.136 0.000 2.142 126 N HA -0.140 4.616 4.740 0.028 0.000 0.186 126 N C 1.424 176.867 175.510 -0.113 0.000 1.023 126 N CA 1.024 54.009 53.050 -0.109 0.000 0.852 126 N CB -0.281 38.154 38.487 -0.085 0.000 0.998 126 N HN 0.322 nan 8.380 nan 0.000 0.424 127 L N 0.646 121.787 121.223 -0.136 0.000 2.042 127 L HA -0.058 4.298 4.340 0.028 0.000 0.210 127 L C 1.880 178.700 176.870 -0.082 0.000 1.076 127 L CA 1.550 56.297 54.840 -0.155 0.000 0.749 127 L CB -0.695 41.188 42.059 -0.292 0.000 0.893 127 L HN 0.285 nan 8.230 nan 0.000 0.432 128 L N -0.600 120.541 121.223 -0.136 0.000 2.083 128 L HA -0.201 4.155 4.340 0.028 0.000 0.209 128 L C 2.705 179.445 176.870 -0.216 0.000 1.083 128 L CA 1.178 55.889 54.840 -0.215 0.000 0.752 128 L CB -0.999 40.891 42.059 -0.282 0.000 0.899 128 L HN 0.422 nan 8.230 nan 0.000 0.433 129 A N -0.937 121.798 122.820 -0.142 0.000 1.940 129 A HA -0.281 4.055 4.320 0.028 0.000 0.219 129 A C 2.483 179.987 177.584 -0.135 0.000 1.176 129 A CA 1.867 53.839 52.037 -0.109 0.000 0.631 129 A CB -1.251 17.700 19.000 -0.081 0.000 0.814 129 A HN 0.555 nan 8.150 nan 0.000 0.446 130 c N -0.888 117.636 118.600 -0.127 0.000 2.386 130 c HA -0.066 4.521 4.570 0.028 0.000 0.279 130 c C 3.055 176.928 174.090 -0.362 0.000 1.208 130 c CA 1.384 57.619 56.329 -0.156 0.000 1.747 130 c CB -1.573 40.925 42.510 -0.020 0.000 2.046 130 c HN 0.672 nan 8.230 nan 0.000 0.453 131 G N -0.276 108.208 108.800 -0.527 0.000 2.547 131 G HA2 -0.256 3.721 3.960 0.028 0.000 0.221 131 G HA3 -0.256 3.721 3.960 0.028 0.000 0.221 131 G C 1.644 176.239 174.900 -0.509 0.000 1.140 131 G CA 1.671 46.215 45.100 -0.927 0.000 0.760 131 G HN 0.485 nan 8.290 nan 0.000 0.583 132 V N 1.379 121.108 119.914 -0.308 0.000 2.270 132 V HA -0.090 4.047 4.120 0.028 0.000 0.245 132 V C 3.326 179.324 176.094 -0.159 0.000 1.043 132 V CA 2.079 64.279 62.300 -0.167 0.000 1.014 132 V CB -0.994 30.795 31.823 -0.058 0.000 0.645 132 V HN 0.503 nan 8.190 nan 0.000 0.447 133 A N -0.356 122.366 122.820 -0.163 0.000 1.933 133 A HA -0.132 4.204 4.320 0.028 0.000 0.218 133 A C 2.163 179.650 177.584 -0.161 0.000 1.175 133 A CA 1.713 53.670 52.037 -0.133 0.000 0.628 133 A CB -0.518 18.414 19.000 -0.112 0.000 0.814 133 A HN 0.526 nan 8.150 nan 0.000 0.444 134 L N -1.808 119.264 121.223 -0.252 0.000 2.418 134 L HA 0.147 4.503 4.340 0.028 0.000 0.218 134 L C 1.817 178.545 176.870 -0.238 0.000 1.125 134 L CA 0.645 55.325 54.840 -0.266 0.000 0.835 134 L CB -0.208 41.600 42.059 -0.419 0.000 0.953 134 L HN 0.608 nan 8.230 nan 0.000 0.454 135 G N -0.733 107.926 108.800 -0.236 0.000 2.175 135 G HA2 -0.312 3.664 3.960 0.028 0.000 0.244 135 G HA3 -0.312 3.664 3.960 0.028 0.000 0.244 135 G C 0.995 175.787 174.900 -0.180 0.000 0.982 135 G CA 0.415 45.417 45.100 -0.163 0.000 0.641 135 G HN 0.390 nan 8.290 nan 0.000 0.527 136 A N -0.717 121.907 122.820 -0.328 0.000 2.014 136 A HA 0.590 4.927 4.320 0.028 0.000 0.218 136 A C 1.227 178.734 177.584 -0.129 0.000 1.163 136 A CA 1.304 53.176 52.037 -0.275 0.000 0.652 136 A CB 0.022 18.618 19.000 -0.673 0.000 0.808 136 A HN 0.754 nan 8.150 nan 0.000 0.449 137 L N -0.555 120.555 121.223 -0.188 0.000 2.333 137 L HA 0.426 4.783 4.340 0.028 0.000 0.269 137 L C -0.077 176.785 176.870 -0.014 0.000 1.010 137 L CA -1.079 53.712 54.840 -0.082 0.000 0.818 137 L CB 1.605 43.535 42.059 -0.216 0.000 1.306 137 L HN 0.177 nan 8.230 nan 0.000 0.430 138 R N 0.197 120.740 120.500 0.071 0.000 2.490 138 R HA 0.111 4.467 4.340 0.028 0.000 0.280 138 R C 1.185 177.590 176.300 0.174 0.000 1.077 138 R CA 0.033 56.185 56.100 0.086 0.000 1.065 138 R CB 0.897 31.241 30.300 0.074 0.000 1.003 138 R HN 0.811 nan 8.270 nan 0.000 0.470 139 S N 1.615 117.387 115.700 0.121 0.000 2.402 139 S HA -0.234 4.252 4.470 0.028 0.000 0.233 139 S C 0.965 175.696 174.600 0.217 0.000 1.030 139 S CA 1.599 59.893 58.200 0.157 0.000 1.003 139 S CB -0.569 62.678 63.200 0.080 0.000 0.813 139 S HN 0.865 nan 8.310 nan 0.000 0.477 140 N N 0.660 119.442 118.700 0.136 0.000 2.714 140 N HA 0.238 4.994 4.740 0.028 0.000 0.298 140 N C -0.287 175.263 175.510 0.065 0.000 1.298 140 N CA -0.979 52.109 53.050 0.065 0.000 1.007 140 N CB -0.182 38.303 38.487 -0.004 0.000 1.318 140 N HN 0.619 nan 8.380 nan 0.000 0.516 141 Y N -0.507 119.877 120.300 0.141 0.000 2.426 141 Y HA 0.296 4.863 4.550 0.028 0.000 0.344 141 Y C -0.115 175.883 175.900 0.163 0.000 1.256 141 Y CA -0.876 57.262 58.100 0.063 0.000 1.451 141 Y CB 0.535 39.007 38.460 0.021 0.000 1.342 141 Y HN 0.092 nan 8.280 nan 0.000 0.600 142 E N 1.775 122.068 120.200 0.154 0.000 2.183 142 E HA 0.523 4.890 4.350 0.028 0.000 0.271 142 E C -1.346 175.455 176.600 0.334 0.000 0.919 142 E CA -1.079 55.418 56.400 0.161 0.000 0.781 142 E CB 2.316 32.085 29.700 0.115 0.000 1.140 142 E HN 0.537 nan 8.360 nan 0.000 0.402 143 V N 3.201 123.300 119.914 0.308 0.000 2.472 143 V HA 0.377 4.514 4.120 0.028 0.000 0.290 143 V C -0.154 176.032 176.094 0.154 0.000 1.037 143 V CA -0.517 62.000 62.300 0.361 0.000 0.908 143 V CB 1.517 33.668 31.823 0.546 0.000 0.985 143 V HN 0.556 nan 8.190 nan 0.000 0.454 144 K N 1.875 122.364 120.400 0.149 0.000 2.435 144 K HA 0.734 5.070 4.320 0.028 0.000 0.251 144 K C 0.004 176.704 176.600 0.168 0.000 0.954 144 K CA -0.209 56.086 56.287 0.014 0.000 0.820 144 K CB 2.075 34.473 32.500 -0.170 0.000 1.292 144 K HN 0.848 nan 8.250 nan 0.000 0.436 145 G N 0.268 109.234 108.800 0.277 0.000 2.476 145 G HA2 0.097 4.073 3.960 0.028 0.000 0.286 145 G HA3 0.097 4.073 3.960 0.028 0.000 0.286 145 G C 0.243 175.233 174.900 0.150 0.000 1.177 145 G CA -0.089 45.189 45.100 0.296 0.000 0.870 145 G HN 0.897 nan 8.290 nan 0.000 0.528 146 H N 0.832 119.910 119.070 0.013 0.000 2.352 146 H HA -0.160 4.412 4.556 0.027 0.000 0.299 146 H C 2.601 177.887 175.328 -0.070 0.000 1.097 146 H CA 1.569 57.613 56.048 -0.007 0.000 1.311 146 H CB 0.303 30.093 29.762 0.047 0.000 1.377 146 H HN 0.596 nan 8.280 nan 0.000 0.504 147 R N 0.275 120.709 120.500 -0.110 0.000 2.285 147 R HA -0.073 4.283 4.340 0.028 0.000 0.213 147 R C 0.841 177.049 176.300 -0.154 0.000 1.068 147 R CA 1.466 57.429 56.100 -0.229 0.000 1.004 147 R CB 0.015 30.092 30.300 -0.372 0.000 0.873 147 R HN 0.324 nan 8.270 nan 0.000 0.467 148 D N 1.087 121.434 120.400 -0.088 0.000 2.317 148 D HA -0.059 4.598 4.640 0.028 0.000 0.211 148 D C 1.619 177.846 176.300 -0.121 0.000 0.966 148 D CA 1.303 55.269 54.000 -0.057 0.000 0.876 148 D CB 0.667 41.468 40.800 0.001 0.000 0.927 148 D HN 0.370 nan 8.370 nan 0.000 0.519 149 V N -3.730 116.090 119.914 -0.157 0.000 3.398 149 V HA 0.316 4.453 4.120 0.028 0.000 0.298 149 V C 0.107 176.192 176.094 -0.016 0.000 1.496 149 V CA -0.260 61.928 62.300 -0.188 0.000 1.044 149 V CB 0.625 32.027 31.823 -0.703 0.000 0.880 149 V HN -0.165 nan 8.190 nan 0.000 0.443 150 Q N 0.318 120.099 119.800 -0.032 0.000 2.482 150 Q HA 0.430 4.787 4.340 0.028 0.000 0.286 150 Q C -3.150 172.786 176.000 -0.108 0.000 1.007 150 Q CA -1.533 54.252 55.803 -0.031 0.000 0.801 150 Q CB 2.562 31.300 28.738 -0.000 0.000 1.455 150 Q HN 0.087 nan 8.270 nan 0.000 0.398 151 P HA 0.157 nan 4.420 nan 0.000 0.268 151 P C -0.788 176.438 177.300 -0.123 0.000 1.485 151 P CA 0.523 63.573 63.100 -0.083 0.000 1.102 151 P CB 0.256 31.933 31.700 -0.038 0.000 1.501 152 T N 1.813 116.258 114.554 -0.183 0.000 2.786 152 T HA 0.231 4.597 4.350 0.028 0.000 0.316 152 T C 0.368 174.960 174.700 -0.180 0.000 1.503 152 T CA -0.473 61.516 62.100 -0.186 0.000 1.019 152 T CB 0.665 69.337 68.868 -0.327 0.000 1.415 152 T HN -0.197 nan 8.240 nan 0.000 0.496 153 L N 1.893 123.054 121.223 -0.103 0.000 2.240 153 L HA 0.340 4.697 4.340 0.028 0.000 0.211 153 L C 1.722 178.476 176.870 -0.194 0.000 1.106 153 L CA 1.148 55.922 54.840 -0.110 0.000 0.793 153 L CB -0.896 41.159 42.059 -0.007 0.000 0.927 153 L HN 0.673 nan 8.230 nan 0.000 0.446 154 S N 1.197 116.814 115.700 -0.140 0.000 2.571 154 S HA -0.032 4.454 4.470 0.028 0.000 0.298 154 S C -1.565 172.907 174.600 -0.214 0.000 1.280 154 S CA -0.520 57.545 58.200 -0.224 0.000 1.052 154 S CB 0.430 63.796 63.200 0.277 0.000 0.799 154 S HN 0.164 nan 8.310 nan 0.000 0.501 155 P HA 0.231 nan 4.420 nan 0.000 0.256 155 P C 0.262 177.114 177.300 -0.747 0.000 1.384 155 P CA 0.239 63.057 63.100 -0.470 0.000 0.879 155 P CB -0.529 31.072 31.700 -0.165 0.000 1.403 156 G N 0.803 109.270 108.800 -0.556 0.000 2.674 156 G HA2 -0.151 3.826 3.960 0.028 0.000 0.686 156 G HA3 -0.151 3.826 3.960 0.028 0.000 0.686 156 G C -0.133 174.730 174.900 -0.061 0.000 1.195 156 G CA -0.493 44.489 45.100 -0.198 0.000 0.776 156 G HN -0.079 nan 8.290 nan 0.000 0.654 157 D N 0.627 121.025 120.400 -0.003 0.000 2.087 157 D HA -0.087 4.569 4.640 0.028 0.000 0.192 157 D C 2.591 178.906 176.300 0.025 0.000 0.993 157 D CA 1.503 55.522 54.000 0.032 0.000 0.828 157 D CB 0.001 40.815 40.800 0.022 0.000 0.968 157 D HN 0.400 nan 8.370 nan 0.000 0.448 158 R N 0.043 120.548 120.500 0.008 0.000 2.083 158 R HA -0.053 4.304 4.340 0.028 0.000 0.237 158 R C 2.163 178.397 176.300 -0.111 0.000 1.137 158 R CA 0.450 56.532 56.100 -0.029 0.000 0.951 158 R CB -1.037 29.270 30.300 0.012 0.000 0.851 158 R HN 0.193 nan 8.270 nan 0.000 0.434 159 L N -0.624 120.515 121.223 -0.141 0.000 2.093 159 L HA -0.127 4.230 4.340 0.028 0.000 0.208 159 L C 1.931 178.598 176.870 -0.339 0.000 1.085 159 L CA 1.653 56.291 54.840 -0.336 0.000 0.755 159 L CB -0.679 41.095 42.059 -0.474 0.000 0.904 159 L HN 0.215 nan 8.230 nan 0.000 0.435 160 Y N 0.749 120.856 120.300 -0.322 0.000 2.224 160 Y HA -0.215 4.351 4.550 0.026 0.000 0.289 160 Y C 2.347 178.041 175.900 -0.343 0.000 1.146 160 Y CA 2.032 59.943 58.100 -0.315 0.000 1.182 160 Y CB -0.189 38.142 38.460 -0.215 0.000 0.983 160 Y HN 0.404 nan 8.280 nan 0.000 0.524 161 E N -0.062 119.936 120.200 -0.336 0.000 2.077 161 E HA -0.202 4.164 4.350 0.028 0.000 0.193 161 E C 2.227 178.567 176.600 -0.432 0.000 0.989 161 E CA 1.673 57.853 56.400 -0.367 0.000 0.800 161 E CB -0.251 29.336 29.700 -0.188 0.000 0.746 161 E HN 0.515 nan 8.360 nan 0.000 0.452 162 I N 1.535 121.859 120.570 -0.410 0.000 2.142 162 I HA -0.253 3.934 4.170 0.028 0.000 0.240 162 I C 2.686 178.374 176.117 -0.715 0.000 1.078 162 I CA 1.129 62.174 61.300 -0.425 0.000 1.343 162 I CB -0.507 37.274 38.000 -0.366 0.000 1.046 162 I HN 0.174 nan 8.210 nan 0.000 0.405 163 I N -1.024 118.955 120.570 -0.984 0.000 2.567 163 I HA -0.245 3.942 4.170 0.028 0.000 0.257 163 I C 2.145 177.646 176.117 -1.027 0.000 1.184 163 I CA 1.372 61.890 61.300 -1.304 0.000 1.451 163 I CB -0.635 36.754 38.000 -1.019 0.000 1.089 163 I HN 0.311 nan 8.210 nan 0.000 0.441 164 Q N 0.942 120.060 119.800 -1.137 0.000 2.291 164 Q HA -0.092 4.264 4.340 0.028 0.000 0.205 164 Q C 2.002 177.645 176.000 -0.595 0.000 0.970 164 Q CA 1.704 56.695 55.803 -1.354 0.000 0.876 164 Q CB -0.118 27.982 28.738 -1.062 0.000 0.935 164 Q HN 0.573 nan 8.270 nan 0.000 0.455 165 T N -0.077 114.244 114.554 -0.388 0.000 2.985 165 T HA -0.063 4.303 4.350 0.028 0.000 0.266 165 T C 0.071 174.854 174.700 0.139 0.000 1.076 165 T CA 0.059 62.100 62.100 -0.099 0.000 1.135 165 T CB 0.000 68.831 68.868 -0.062 0.000 0.890 165 T HN 0.217 nan 8.240 nan 0.000 0.480 166 W N 2.703 123.965 121.300 -0.065 0.000 2.274 166 W HA 0.091 4.766 4.660 0.024 0.000 0.345 166 W C 1.940 178.508 176.519 0.083 0.000 1.265 166 W CA -0.834 56.536 57.345 0.042 0.000 1.293 166 W CB -0.228 29.293 29.460 0.101 0.000 1.175 166 W HN 0.196 nan 8.180 nan 0.000 0.577 167 S N 0.743 116.606 115.700 0.271 0.000 2.423 167 S HA -0.226 4.261 4.470 0.028 0.000 0.231 167 S C 1.168 175.787 174.600 0.032 0.000 1.014 167 S CA 1.488 59.752 58.200 0.106 0.000 0.965 167 S CB -0.450 62.757 63.200 0.011 0.000 0.785 167 S HN 0.598 nan 8.310 nan 0.000 0.495 168 H N -0.689 118.421 119.070 0.066 0.000 2.539 168 H HA 0.370 4.943 4.556 0.028 0.000 0.269 168 H C 0.041 175.433 175.328 0.106 0.000 0.980 168 H CA -0.360 55.657 56.048 -0.052 0.000 1.152 168 H CB -0.246 29.299 29.762 -0.362 0.000 1.407 168 H HN 0.509 nan 8.280 nan 0.000 0.564 169 Y N 1.696 122.118 120.300 0.204 0.000 2.550 169 Y HA 0.222 4.789 4.550 0.028 0.000 0.343 169 Y C 0.261 176.218 175.900 0.094 0.000 1.245 169 Y CA -0.205 57.987 58.100 0.153 0.000 1.462 169 Y CB 0.363 38.874 38.460 0.086 0.000 1.340 169 Y HN 0.062 nan 8.280 nan 0.000 0.604 170 R N 3.991 124.100 120.500 -0.650 0.000 2.515 170 R HA 0.591 4.948 4.340 0.028 0.000 0.278 170 R C -0.690 175.345 176.300 -0.441 0.000 1.107 170 R CA -0.057 55.835 56.100 -0.346 0.000 0.945 170 R CB 0.563 30.804 30.300 -0.099 0.000 1.219 170 R HN 1.055 nan 8.270 nan 0.000 0.434 171 A N 0.000 122.708 122.820 -0.187 0.000 2.254 171 A HA 0.000 4.337 4.320 0.028 0.000 0.244 171 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 171 A CB 0.000 19.005 19.000 0.008 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486