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 1wsb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDCIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.420 177.584 -0.273 0.000 1.274 2 A CA 0.000 51.771 52.037 -0.444 0.000 0.836 2 A CB 0.000 18.305 19.000 -1.158 0.000 0.831 3 K N 1.335 121.698 120.400 -0.063 0.000 2.358 3 K HA 0.742 5.064 4.320 0.004 0.000 0.260 3 K C -0.201 176.609 176.600 0.350 0.000 0.956 3 K CA -0.190 56.178 56.287 0.135 0.000 0.834 3 K CB 2.332 34.889 32.500 0.095 0.000 1.102 3 K HN 1.024 nan 8.250 nan 0.000 0.431 4 A N 2.908 125.952 122.820 0.373 0.000 2.337 4 A HA 0.684 5.006 4.320 0.004 0.000 0.329 4 A C -1.495 176.102 177.584 0.021 0.000 1.146 4 A CA -0.731 51.456 52.037 0.249 0.000 0.800 4 A CB 0.896 20.041 19.000 0.242 0.000 1.220 4 A HN 0.603 nan 8.150 nan 0.000 0.472 5 L N 2.291 123.294 121.223 -0.366 0.000 2.346 5 L HA 0.766 5.108 4.340 0.004 0.000 0.276 5 L C -1.131 175.607 176.870 -0.220 0.000 1.006 5 L CA -0.328 54.109 54.840 -0.671 0.000 0.817 5 L CB 1.237 42.478 42.059 -1.364 0.000 1.272 5 L HN 0.592 nan 8.230 nan 0.000 0.421 6 I N 5.447 125.985 120.570 -0.053 0.000 2.418 6 I HA 0.479 4.652 4.170 0.004 0.000 0.287 6 I C -1.055 175.173 176.117 0.184 0.000 1.008 6 I CA -0.764 60.624 61.300 0.146 0.000 1.104 6 I CB 2.017 40.160 38.000 0.238 0.000 1.264 6 I HN 0.266 nan 8.210 nan 0.000 0.438 7 V N 7.223 127.263 119.914 0.210 0.000 2.444 7 V HA 0.441 4.564 4.120 0.004 0.000 0.294 7 V C -0.940 175.317 176.094 0.272 0.000 1.022 7 V CA -0.682 61.711 62.300 0.154 0.000 0.850 7 V CB 1.368 33.259 31.823 0.114 0.000 0.992 7 V HN 0.592 nan 8.190 nan 0.000 0.426 8 Y N 1.886 122.312 120.300 0.210 0.000 2.536 8 Y HA 0.944 5.497 4.550 0.004 0.000 0.347 8 Y C 0.194 176.245 175.900 0.252 0.000 1.000 8 Y CA -1.444 56.767 58.100 0.185 0.000 1.051 8 Y CB 2.047 40.615 38.460 0.180 0.000 1.259 8 Y HN 0.634 nan 8.280 nan 0.000 0.468 9 G N 0.856 109.884 108.800 0.381 0.000 2.487 9 G HA2 0.491 4.453 3.960 0.004 0.000 0.314 9 G HA3 0.491 4.453 3.960 0.004 0.000 0.314 9 G C -1.524 173.544 174.900 0.281 0.000 1.267 9 G CA -0.809 44.499 45.100 0.346 0.000 0.937 9 G HN 0.697 nan 8.290 nan 0.000 0.481 10 S N 1.285 117.158 115.700 0.289 0.000 2.619 10 S HA 0.579 5.051 4.470 0.004 0.000 0.280 10 S C 0.662 175.380 174.600 0.196 0.000 1.150 10 S CA -0.497 57.863 58.200 0.267 0.000 0.978 10 S CB 1.885 65.261 63.200 0.293 0.000 1.041 10 S HN 0.399 nan 8.310 nan 0.000 0.485 11 T N 1.924 116.601 114.554 0.205 0.000 3.046 11 T HA 0.064 4.416 4.350 0.004 0.000 0.242 11 T C 1.626 176.398 174.700 0.120 0.000 1.018 11 T CA 1.190 63.325 62.100 0.059 0.000 1.131 11 T CB -0.010 68.762 68.868 -0.159 0.000 0.904 11 T HN 0.768 nan 8.240 nan 0.000 0.459 12 T N -1.204 113.480 114.554 0.217 0.000 3.134 12 T HA 0.484 4.837 4.350 0.004 0.000 0.260 12 T C 1.556 176.334 174.700 0.131 0.000 1.027 12 T CA 0.632 62.830 62.100 0.164 0.000 0.913 12 T CB 0.227 69.207 68.868 0.187 0.000 1.046 12 T HN 0.437 nan 8.240 nan 0.000 0.553 13 G N 1.954 110.842 108.800 0.147 0.000 2.176 13 G HA2 -0.323 3.639 3.960 0.004 0.000 0.253 13 G HA3 -0.323 3.639 3.960 0.004 0.000 0.253 13 G C 0.998 175.973 174.900 0.125 0.000 0.979 13 G CA 0.257 45.433 45.100 0.126 0.000 0.641 13 G HN 0.497 nan 8.290 nan 0.000 0.530 14 N N 0.258 119.032 118.700 0.124 0.000 2.216 14 N HA -0.030 4.713 4.740 0.004 0.000 0.183 14 N C 2.156 177.760 175.510 0.156 0.000 1.017 14 N CA 1.821 54.938 53.050 0.111 0.000 0.861 14 N CB -0.419 38.107 38.487 0.065 0.000 0.986 14 N HN 0.444 nan 8.380 nan 0.000 0.428 15 T N 0.876 115.518 114.554 0.148 0.000 2.942 15 T HA -0.061 4.291 4.350 0.004 0.000 0.265 15 T C 1.735 176.519 174.700 0.140 0.000 1.062 15 T CA 0.647 62.852 62.100 0.176 0.000 1.139 15 T CB 0.154 69.098 68.868 0.127 0.000 0.883 15 T HN 0.359 nan 8.240 nan 0.000 0.468 16 E N 0.267 120.488 120.200 0.036 0.000 2.058 16 E HA -0.208 4.144 4.350 0.004 0.000 0.194 16 E C 1.951 178.434 176.600 -0.194 0.000 0.997 16 E CA 1.152 57.363 56.400 -0.315 0.000 0.801 16 E CB -0.246 29.360 29.700 -0.157 0.000 0.746 16 E HN 0.649 nan 8.360 nan 0.000 0.450 17 Y N 1.203 121.434 120.300 -0.114 0.000 2.181 17 Y HA -0.192 4.361 4.550 0.004 0.000 0.288 17 Y C 2.267 178.111 175.900 -0.093 0.000 1.146 17 Y CA 2.193 60.241 58.100 -0.087 0.000 1.164 17 Y CB -0.584 37.851 38.460 -0.040 0.000 0.982 17 Y HN 0.002 nan 8.280 nan 0.000 0.515 18 T N 0.834 115.420 114.554 0.055 0.000 2.720 18 T HA -0.206 4.146 4.350 0.004 0.000 0.268 18 T C 2.111 176.632 174.700 -0.298 0.000 1.037 18 T CA 1.559 63.600 62.100 -0.098 0.000 1.144 18 T CB -0.778 68.132 68.868 0.070 0.000 0.864 18 T HN 0.511 nan 8.240 nan 0.000 0.444 19 A N 1.403 124.120 122.820 -0.172 0.000 1.969 19 A HA -0.095 4.227 4.320 0.004 0.000 0.218 19 A C 2.192 179.634 177.584 -0.237 0.000 1.169 19 A CA 1.392 53.320 52.037 -0.181 0.000 0.635 19 A CB -0.441 18.517 19.000 -0.070 0.000 0.810 19 A HN 0.564 nan 8.150 nan 0.000 0.445 20 E N -0.831 119.186 120.200 -0.305 0.000 2.107 20 E HA -0.102 4.250 4.350 0.004 0.000 0.191 20 E C 1.995 178.422 176.600 -0.288 0.000 0.982 20 E CA 1.484 57.724 56.400 -0.266 0.000 0.809 20 E CB -0.207 29.326 29.700 -0.278 0.000 0.756 20 E HN 0.600 nan 8.360 nan 0.000 0.459 21 T N 1.275 115.579 114.554 -0.417 0.000 2.737 21 T HA -0.092 4.261 4.350 0.004 0.000 0.265 21 T C 1.986 176.550 174.700 -0.226 0.000 1.038 21 T CA 0.819 62.710 62.100 -0.349 0.000 1.144 21 T CB -0.134 68.468 68.868 -0.444 0.000 0.866 21 T HN 0.090 nan 8.240 nan 0.000 0.434 22 I N 1.371 121.793 120.570 -0.248 0.000 2.315 22 I HA -0.135 4.038 4.170 0.004 0.000 0.248 22 I C 2.887 178.917 176.117 -0.145 0.000 1.117 22 I CA 0.929 62.119 61.300 -0.183 0.000 1.404 22 I CB -0.420 37.422 38.000 -0.262 0.000 1.071 22 I HN 0.186 nan 8.210 nan 0.000 0.419 23 A N 0.855 123.596 122.820 -0.132 0.000 1.933 23 A HA -0.254 4.069 4.320 0.004 0.000 0.218 23 A C 2.326 179.868 177.584 -0.069 0.000 1.175 23 A CA 1.981 53.973 52.037 -0.074 0.000 0.628 23 A CB -0.493 18.482 19.000 -0.042 0.000 0.814 23 A HN 0.343 nan 8.150 nan 0.000 0.444 24 R N -0.201 120.245 120.500 -0.089 0.000 2.093 24 R HA -0.042 4.300 4.340 0.004 0.000 0.224 24 R C 1.796 178.059 176.300 -0.062 0.000 1.101 24 R CA 1.565 57.626 56.100 -0.065 0.000 0.979 24 R CB -0.335 29.920 30.300 -0.075 0.000 0.877 24 R HN 0.396 nan 8.270 nan 0.000 0.441 25 E N 0.798 120.947 120.200 -0.084 0.000 2.031 25 E HA -0.153 4.199 4.350 0.004 0.000 0.193 25 E C 2.015 178.546 176.600 -0.116 0.000 0.994 25 E CA 1.468 57.821 56.400 -0.080 0.000 0.800 25 E CB -0.392 29.260 29.700 -0.081 0.000 0.752 25 E HN 0.369 nan 8.360 nan 0.000 0.447 26 L N 0.386 121.506 121.223 -0.172 0.000 1.989 26 L HA -0.195 4.148 4.340 0.004 0.000 0.211 26 L C 2.570 179.394 176.870 -0.077 0.000 1.071 26 L CA 1.358 56.033 54.840 -0.274 0.000 0.749 26 L CB -0.753 41.103 42.059 -0.339 0.000 0.890 26 L HN 0.077 nan 8.230 nan 0.000 0.431 27 A N 0.034 122.847 122.820 -0.011 0.000 1.917 27 A HA -0.265 4.058 4.320 0.004 0.000 0.219 27 A C 1.878 179.486 177.584 0.040 0.000 1.182 27 A CA 2.218 54.282 52.037 0.046 0.000 0.633 27 A CB -0.631 18.387 19.000 0.029 0.000 0.819 27 A HN 0.396 nan 8.150 nan 0.000 0.448 28 D N -0.151 120.254 120.400 0.008 0.000 2.218 28 D HA -0.009 4.634 4.640 0.004 0.000 0.204 28 D C 1.936 178.252 176.300 0.026 0.000 0.976 28 D CA 1.307 55.315 54.000 0.013 0.000 0.853 28 D CB -0.285 40.514 40.800 -0.001 0.000 0.939 28 D HN 0.470 nan 8.370 nan 0.000 0.481 29 A N -0.573 122.264 122.820 0.027 0.000 2.206 29 A HA 0.386 4.709 4.320 0.004 0.000 0.211 29 A C 1.818 179.482 177.584 0.133 0.000 1.158 29 A CA 1.255 53.326 52.037 0.056 0.000 0.761 29 A CB -0.023 18.980 19.000 0.006 0.000 0.801 29 A HN 0.269 nan 8.150 nan 0.000 0.473 30 G N -2.960 105.924 108.800 0.140 0.000 2.184 30 G HA2 -0.213 3.749 3.960 0.004 0.000 0.206 30 G HA3 -0.213 3.749 3.960 0.004 0.000 0.206 30 G C -0.072 174.928 174.900 0.167 0.000 0.995 30 G CA -0.001 45.172 45.100 0.123 0.000 0.651 30 G HN 0.288 nan 8.290 nan 0.000 0.511 31 Y N 1.580 121.878 120.300 -0.004 0.000 2.326 31 Y HA 0.485 5.037 4.550 0.003 0.000 0.333 31 Y C 1.127 177.041 175.900 0.024 0.000 1.240 31 Y CA -0.695 57.410 58.100 0.007 0.000 1.365 31 Y CB 0.531 38.994 38.460 0.004 0.000 1.289 31 Y HN 0.226 nan 8.280 nan 0.000 0.548 32 E N 1.431 121.716 120.200 0.141 0.000 2.289 32 E HA 0.397 4.750 4.350 0.004 0.000 0.278 32 E C -1.182 175.535 176.600 0.195 0.000 1.032 32 E CA -0.389 56.090 56.400 0.132 0.000 0.854 32 E CB 1.070 30.824 29.700 0.090 0.000 1.046 32 E HN 0.225 nan 8.360 nan 0.000 0.409 33 V N 3.239 123.250 119.914 0.162 0.000 2.540 33 V HA 0.196 4.318 4.120 0.004 0.000 0.302 33 V C -0.490 175.689 176.094 0.142 0.000 1.035 33 V CA -0.806 61.585 62.300 0.152 0.000 0.873 33 V CB 1.954 33.836 31.823 0.099 0.000 0.992 33 V HN 0.639 nan 8.190 nan 0.000 0.428 34 D N 2.929 123.413 120.400 0.140 0.000 2.440 34 D HA 0.345 4.988 4.640 0.004 0.000 0.239 34 D C -0.673 175.668 176.300 0.068 0.000 1.084 34 D CA 0.028 54.105 54.000 0.129 0.000 0.843 34 D CB 2.041 42.980 40.800 0.232 0.000 1.097 34 D HN 0.505 nan 8.370 nan 0.000 0.531 35 S N 4.062 119.827 115.700 0.108 0.000 2.437 35 S HA 0.651 5.124 4.470 0.004 0.000 0.305 35 S C -0.488 174.207 174.600 0.158 0.000 1.109 35 S CA -0.669 57.629 58.200 0.163 0.000 1.099 35 S CB 0.693 64.006 63.200 0.188 0.000 1.004 35 S HN 0.432 nan 8.310 nan 0.000 0.475 36 R N 2.598 123.155 120.500 0.095 0.000 2.628 36 R HA 0.319 4.662 4.340 0.004 0.000 0.288 36 R C -1.428 174.621 176.300 -0.418 0.000 0.980 36 R CA -0.919 55.148 56.100 -0.055 0.000 0.891 36 R CB 1.364 31.636 30.300 -0.048 0.000 1.188 36 R HN 0.619 nan 8.270 nan 0.000 0.450 37 D N 1.779 121.873 120.400 -0.511 0.000 2.425 37 D HA 0.047 4.689 4.640 0.004 0.000 0.247 37 D C 0.861 176.927 176.300 -0.389 0.000 1.147 37 D CA 0.209 53.736 54.000 -0.790 0.000 0.879 37 D CB 1.629 42.236 40.800 -0.322 0.000 1.179 37 D HN 0.660 nan 8.370 nan 0.000 0.456 38 A N 4.129 126.749 122.820 -0.332 0.000 2.076 38 A HA -0.093 4.229 4.320 0.004 0.000 0.220 38 A C 2.111 179.595 177.584 -0.166 0.000 1.160 38 A CA 1.811 53.711 52.037 -0.227 0.000 0.653 38 A CB -0.469 18.396 19.000 -0.226 0.000 0.801 38 A HN 0.681 nan 8.150 nan 0.000 0.455 39 A N 0.068 122.815 122.820 -0.121 0.000 1.978 39 A HA -0.051 4.271 4.320 0.004 0.000 0.220 39 A C 1.950 179.486 177.584 -0.080 0.000 1.170 39 A CA 1.981 53.972 52.037 -0.077 0.000 0.636 39 A CB -0.549 18.422 19.000 -0.048 0.000 0.810 39 A HN 1.213 nan 8.150 nan 0.000 0.448 40 S N -1.014 114.632 115.700 -0.090 0.000 2.592 40 S HA 0.484 4.957 4.470 0.004 0.000 0.243 40 S C -0.062 174.496 174.600 -0.071 0.000 1.160 40 S CA -0.039 58.120 58.200 -0.068 0.000 1.145 40 S CB -0.481 62.693 63.200 -0.044 0.000 0.909 40 S HN 0.862 nan 8.310 nan 0.000 0.487 41 V N -2.013 117.844 119.914 -0.095 0.000 3.193 41 V HA 0.753 4.876 4.120 0.004 0.000 0.320 41 V C -0.553 175.492 176.094 -0.083 0.000 1.112 41 V CA -0.893 61.358 62.300 -0.080 0.000 1.026 41 V CB 1.431 33.196 31.823 -0.097 0.000 1.128 41 V HN 0.347 nan 8.190 nan 0.000 0.452 42 E N 0.512 120.670 120.200 -0.069 0.000 2.210 42 E HA 0.571 4.923 4.350 0.004 0.000 0.266 42 E C 0.641 177.179 176.600 -0.103 0.000 0.883 42 E CA -0.297 56.057 56.400 -0.077 0.000 0.761 42 E CB 2.079 31.748 29.700 -0.052 0.000 1.156 42 E HN 0.874 nan 8.360 nan 0.000 0.412 43 A N 3.106 125.846 122.820 -0.133 0.000 1.969 43 A HA 0.000 4.323 4.320 0.004 0.000 0.218 43 A C 1.278 178.749 177.584 -0.188 0.000 1.169 43 A CA 1.213 53.138 52.037 -0.188 0.000 0.635 43 A CB -0.414 18.470 19.000 -0.194 0.000 0.810 43 A HN 0.536 nan 8.150 nan 0.000 0.445 44 G N -1.761 106.964 108.800 -0.125 0.000 2.334 44 G HA2 0.460 4.423 3.960 0.004 0.000 0.261 44 G HA3 0.460 4.423 3.960 0.004 0.000 0.261 44 G C 1.152 175.995 174.900 -0.095 0.000 1.257 44 G CA 0.155 45.187 45.100 -0.113 0.000 0.935 44 G HN 1.501 nan 8.290 nan 0.000 0.480 45 G N 1.701 110.435 108.800 -0.110 0.000 2.168 45 G HA2 -0.289 3.673 3.960 0.004 0.000 0.263 45 G HA3 -0.289 3.673 3.960 0.004 0.000 0.263 45 G C 1.263 176.152 174.900 -0.017 0.000 0.977 45 G CA 0.767 45.833 45.100 -0.057 0.000 0.659 45 G HN 1.163 nan 8.290 nan 0.000 0.533 46 L N -0.447 120.716 121.223 -0.100 0.000 2.089 46 L HA 0.006 4.349 4.340 0.004 0.000 0.213 46 L C 2.348 179.435 176.870 0.360 0.000 1.079 46 L CA 2.657 57.518 54.840 0.035 0.000 0.758 46 L CB -0.540 41.437 42.059 -0.138 0.000 0.891 46 L HN 0.271 nan 8.230 nan 0.000 0.433 47 F N -0.408 119.636 119.950 0.157 0.000 2.743 47 F HA 0.205 4.731 4.527 -0.001 0.000 0.297 47 F C 1.197 177.188 175.800 0.318 0.000 1.131 47 F CA -0.908 57.246 58.000 0.257 0.000 1.426 47 F CB -1.051 38.039 39.000 0.151 0.000 1.116 47 F HN 0.121 nan 8.300 nan 0.000 0.583 48 E N 0.135 120.533 120.200 0.330 0.000 2.415 48 E HA 0.321 4.673 4.350 0.004 0.000 0.263 48 E C 1.284 177.889 176.600 0.008 0.000 0.995 48 E CA 0.790 57.279 56.400 0.149 0.000 0.915 48 E CB 0.187 29.926 29.700 0.065 0.000 0.951 48 E HN 0.393 nan 8.360 nan 0.000 0.449 49 G N 2.896 111.658 108.800 -0.064 0.000 2.195 49 G HA2 -0.259 3.704 3.960 0.004 0.000 0.224 49 G HA3 -0.259 3.704 3.960 0.004 0.000 0.224 49 G C -0.233 174.431 174.900 -0.395 0.000 0.990 49 G CA -0.557 44.377 45.100 -0.276 0.000 0.639 49 G HN 0.405 nan 8.290 nan 0.000 0.514 50 F N 1.650 121.636 119.950 0.060 0.000 2.436 50 F HA 0.510 5.037 4.527 0.000 0.000 0.340 50 F C 1.079 176.893 175.800 0.025 0.000 1.113 50 F CA -1.028 56.998 58.000 0.043 0.000 1.022 50 F CB 1.413 40.446 39.000 0.056 0.000 1.128 50 F HN -0.103 nan 8.300 nan 0.000 0.466 51 D N 1.680 122.184 120.400 0.174 0.000 2.224 51 D HA -0.011 4.631 4.640 0.004 0.000 0.205 51 D C 0.101 176.466 176.300 0.108 0.000 0.965 51 D CA 1.232 55.288 54.000 0.094 0.000 0.852 51 D CB 0.492 41.307 40.800 0.024 0.000 0.947 51 D HN 0.214 nan 8.370 nan 0.000 0.494 52 L N 0.192 121.505 121.223 0.150 0.000 2.482 52 L HA 0.386 4.729 4.340 0.004 0.000 0.263 52 L C -1.688 175.179 176.870 -0.005 0.000 0.957 52 L CA -0.678 54.209 54.840 0.079 0.000 0.836 52 L CB 2.605 44.747 42.059 0.138 0.000 1.324 52 L HN -0.358 nan 8.230 nan 0.000 0.406 53 V N 5.813 125.659 119.914 -0.113 0.000 2.525 53 V HA 0.520 4.643 4.120 0.004 0.000 0.299 53 V C -0.593 175.430 176.094 -0.118 0.000 1.034 53 V CA -0.442 61.700 62.300 -0.263 0.000 0.863 53 V CB 1.849 33.261 31.823 -0.684 0.000 0.999 53 V HN 0.640 nan 8.190 nan 0.000 0.423 54 L N 6.038 127.274 121.223 0.021 0.000 2.305 54 L HA 0.609 4.951 4.340 0.004 0.000 0.284 54 L C -0.729 176.311 176.870 0.283 0.000 1.013 54 L CA -0.484 54.508 54.840 0.253 0.000 0.819 54 L CB 1.586 43.897 42.059 0.419 0.000 1.227 54 L HN 0.382 nan 8.230 nan 0.000 0.417 55 L N 3.096 124.433 121.223 0.189 0.000 2.282 55 L HA 0.649 4.992 4.340 0.004 0.000 0.288 55 L C 0.482 177.059 176.870 -0.488 0.000 1.033 55 L CA -0.430 54.445 54.840 0.059 0.000 0.807 55 L CB 1.614 43.792 42.059 0.199 0.000 1.209 55 L HN 0.660 nan 8.230 nan 0.000 0.423 56 G N 1.574 109.898 108.800 -0.792 0.000 2.416 56 G HA2 0.570 4.533 3.960 0.004 0.000 0.329 56 G HA3 0.570 4.533 3.960 0.004 0.000 0.329 56 G C -1.515 172.910 174.900 -0.792 0.000 1.173 56 G CA -0.350 43.777 45.100 -1.621 0.000 0.929 56 G HN 0.673 nan 8.290 nan 0.000 0.475 57 C N 2.034 120.897 119.300 -0.727 0.000 2.931 57 C HA 0.718 5.180 4.460 0.004 0.000 0.370 57 C C 0.340 175.131 174.990 -0.331 0.000 1.071 57 C CA -0.537 58.139 59.018 -0.571 0.000 1.266 57 C CB 0.615 27.672 27.740 -1.139 0.000 1.691 57 C HN 1.121 nan 8.230 nan 0.000 0.511 58 S N 4.189 119.821 115.700 -0.113 0.000 2.617 58 S HA 0.688 5.160 4.470 0.004 0.000 0.269 58 S C -0.112 174.409 174.600 -0.131 0.000 1.292 58 S CA -0.190 57.958 58.200 -0.087 0.000 1.010 58 S CB 1.094 64.354 63.200 0.100 0.000 0.944 58 S HN 0.879 nan 8.310 nan 0.000 0.536 59 T N 2.089 116.409 114.554 -0.390 0.000 2.859 59 T HA 0.551 4.904 4.350 0.004 0.000 0.281 59 T C -0.997 173.222 174.700 -0.801 0.000 1.005 59 T CA -0.260 61.613 62.100 -0.377 0.000 1.025 59 T CB 0.285 68.950 68.868 -0.338 0.000 0.977 59 T HN 0.740 nan 8.240 nan 0.000 0.458 60 W N -0.259 120.938 121.300 -0.171 0.000 3.055 60 W HA 0.649 5.311 4.660 0.003 0.000 0.340 60 W C 1.071 177.494 176.519 -0.161 0.000 1.180 60 W CA 0.008 57.244 57.345 -0.182 0.000 1.077 60 W CB 0.947 30.335 29.460 -0.121 0.000 1.479 60 W HN 0.884 nan 8.180 nan 0.000 0.593 61 G N -0.075 108.796 108.800 0.118 0.000 2.491 61 G HA2 -0.284 3.678 3.960 0.004 0.000 0.203 61 G HA3 -0.284 3.678 3.960 0.004 0.000 0.203 61 G C 0.752 175.675 174.900 0.039 0.000 1.052 61 G CA 0.951 46.096 45.100 0.076 0.000 0.675 61 G HN 0.748 nan 8.290 nan 0.000 0.504 62 D N 0.753 121.104 120.400 -0.080 0.000 4.365 62 D HA -0.246 4.396 4.640 0.004 0.000 0.211 62 D C 1.098 177.460 176.300 0.104 0.000 1.059 62 D CA 3.168 57.167 54.000 -0.001 0.000 2.239 62 D CB -1.762 39.112 40.800 0.122 0.000 1.164 62 D HN 0.836 nan 8.370 nan 0.000 0.406 63 D N 0.843 121.314 120.400 0.119 0.000 2.328 63 D HA 0.151 4.794 4.640 0.004 0.000 0.221 63 D C 0.977 177.447 176.300 0.283 0.000 1.072 63 D CA 0.663 54.747 54.000 0.140 0.000 0.850 63 D CB -0.570 40.293 40.800 0.105 0.000 0.922 63 D HN 0.704 nan 8.370 nan 0.000 0.516 64 C N -1.778 117.706 119.300 0.308 0.000 3.211 64 C HA 0.612 5.075 4.460 0.004 0.000 0.350 64 C C -1.129 173.969 174.990 0.179 0.000 1.413 64 C CA -1.339 57.845 59.018 0.276 0.000 1.203 64 C CB 0.549 28.362 27.740 0.121 0.000 1.506 64 C HN 0.085 nan 8.230 nan 0.000 0.448 65 I N 1.761 122.325 120.570 -0.010 0.000 2.336 65 I HA 0.518 4.691 4.170 0.004 0.000 0.292 65 I C -0.099 175.996 176.117 -0.038 0.000 0.991 65 I CA 0.240 61.520 61.300 -0.033 0.000 1.227 65 I CB 1.370 39.276 38.000 -0.157 0.000 1.366 65 I HN 0.695 nan 8.210 nan 0.000 0.466 66 E N 5.159 125.360 120.200 0.002 0.000 2.238 66 E HA 0.530 4.883 4.350 0.004 0.000 0.267 66 E C -1.317 175.297 176.600 0.023 0.000 0.887 66 E CA -0.841 55.568 56.400 0.016 0.000 0.769 66 E CB 2.535 32.285 29.700 0.084 0.000 1.187 66 E HN 0.268 nan 8.360 nan 0.000 0.416 67 L N 2.134 123.336 121.223 -0.036 0.000 2.399 67 L HA 0.160 4.503 4.340 0.004 0.000 0.266 67 L C 0.439 177.373 176.870 0.108 0.000 1.114 67 L CA -0.071 54.748 54.840 -0.035 0.000 0.804 67 L CB 0.786 42.769 42.059 -0.127 0.000 1.146 67 L HN 0.491 nan 8.230 nan 0.000 0.451 68 Q N 1.176 121.094 119.800 0.196 0.000 2.310 68 Q HA -0.177 4.166 4.340 0.004 0.000 0.315 68 Q C 0.449 176.472 176.000 0.039 0.000 1.081 68 Q CA 0.532 56.411 55.803 0.128 0.000 0.981 68 Q CB 0.650 29.510 28.738 0.203 0.000 1.184 68 Q HN 0.740 nan 8.270 nan 0.000 0.389 69 D N 2.586 122.918 120.400 -0.113 0.000 2.178 69 D HA -0.174 4.468 4.640 0.004 0.000 0.201 69 D C 0.598 176.893 176.300 -0.008 0.000 0.980 69 D CA 1.538 55.491 54.000 -0.078 0.000 0.842 69 D CB 0.342 41.041 40.800 -0.167 0.000 0.948 69 D HN 0.532 nan 8.370 nan 0.000 0.472 70 D N -0.785 119.624 120.400 0.015 0.000 2.224 70 D HA -0.127 4.515 4.640 0.004 0.000 0.205 70 D C 1.405 177.724 176.300 0.032 0.000 0.965 70 D CA 0.441 54.451 54.000 0.017 0.000 0.852 70 D CB -0.233 40.579 40.800 0.020 0.000 0.947 70 D HN 0.327 nan 8.370 nan 0.000 0.494 71 F N 0.972 120.910 119.950 -0.021 0.000 2.512 71 F HA 0.103 4.631 4.527 0.002 0.000 0.296 71 F C 2.103 177.931 175.800 0.047 0.000 1.110 71 F CA 0.171 58.175 58.000 0.006 0.000 1.446 71 F CB 0.079 39.080 39.000 0.001 0.000 1.092 71 F HN -0.176 nan 8.300 nan 0.000 0.554 72 I N 0.871 121.544 120.570 0.172 0.000 2.208 72 I HA -0.247 3.925 4.170 0.004 0.000 0.245 72 I C -0.683 175.507 176.117 0.120 0.000 1.097 72 I CA 1.276 62.679 61.300 0.173 0.000 1.363 72 I CB -1.616 36.440 38.000 0.093 0.000 1.051 72 I HN 0.076 nan 8.210 nan 0.000 0.413 73 P HA -0.192 nan 4.420 nan 0.000 0.215 73 P C 1.833 179.082 177.300 -0.085 0.000 1.153 73 P CA 1.187 64.266 63.100 -0.035 0.000 0.853 73 P CB 0.026 31.684 31.700 -0.071 0.000 0.788 74 L N -1.575 119.527 121.223 -0.201 0.000 2.093 74 L HA -0.067 4.276 4.340 0.004 0.000 0.208 74 L C 2.149 178.933 176.870 -0.144 0.000 1.085 74 L CA 1.629 56.306 54.840 -0.272 0.000 0.755 74 L CB -1.384 40.324 42.059 -0.584 0.000 0.904 74 L HN -0.130 nan 8.230 nan 0.000 0.435 75 F N 0.444 120.311 119.950 -0.139 0.000 2.146 75 F HA -0.167 4.366 4.527 0.011 0.000 0.298 75 F C 2.017 177.832 175.800 0.026 0.000 1.096 75 F CA 1.706 59.748 58.000 0.071 0.000 1.275 75 F CB -0.389 38.769 39.000 0.262 0.000 1.008 75 F HN 0.154 nan 8.300 nan 0.000 0.480 76 D N -0.322 120.119 120.400 0.068 0.000 2.265 76 D HA -0.124 4.518 4.640 0.004 0.000 0.208 76 D C 1.744 177.959 176.300 -0.142 0.000 0.977 76 D CA 1.275 55.254 54.000 -0.036 0.000 0.871 76 D CB -0.140 40.697 40.800 0.061 0.000 0.925 76 D HN 0.214 nan 8.370 nan 0.000 0.485 77 S N -0.597 115.012 115.700 -0.152 0.000 2.602 77 S HA 0.241 4.714 4.470 0.004 0.000 0.240 77 S C 1.703 176.185 174.600 -0.197 0.000 0.992 77 S CA -0.334 57.772 58.200 -0.157 0.000 0.971 77 S CB 0.497 63.615 63.200 -0.137 0.000 0.855 77 S HN 0.179 nan 8.310 nan 0.000 0.481 78 L N 1.229 122.313 121.223 -0.232 0.000 2.191 78 L HA -0.095 4.248 4.340 0.004 0.000 0.212 78 L C 2.085 178.850 176.870 -0.174 0.000 1.103 78 L CA 1.217 55.933 54.840 -0.206 0.000 0.769 78 L CB -0.310 41.632 42.059 -0.196 0.000 0.908 78 L HN 0.396 nan 8.230 nan 0.000 0.438 79 E N 0.042 120.146 120.200 -0.159 0.000 2.265 79 E HA -0.254 4.098 4.350 0.004 0.000 0.196 79 E C 1.641 178.169 176.600 -0.121 0.000 0.996 79 E CA 1.137 57.469 56.400 -0.114 0.000 0.832 79 E CB 0.002 29.644 29.700 -0.096 0.000 0.756 79 E HN 0.606 nan 8.360 nan 0.000 0.491 80 E N 0.905 121.013 120.200 -0.153 0.000 2.479 80 E HA -0.051 4.301 4.350 0.004 0.000 0.193 80 E C 1.524 178.001 176.600 -0.206 0.000 1.049 80 E CA 0.926 57.236 56.400 -0.150 0.000 0.870 80 E CB 0.095 29.714 29.700 -0.135 0.000 0.944 80 E HN 0.156 nan 8.360 nan 0.000 0.492 81 T N -3.159 111.208 114.554 -0.312 0.000 3.043 81 T HA 0.241 4.594 4.350 0.004 0.000 0.263 81 T C 1.574 176.031 174.700 -0.405 0.000 1.094 81 T CA 0.450 62.211 62.100 -0.565 0.000 1.127 81 T CB 0.273 68.334 68.868 -1.345 0.000 0.905 81 T HN 0.398 nan 8.240 nan 0.000 0.490 82 G N 0.604 109.312 108.800 -0.153 0.000 2.145 82 G HA2 -0.009 3.953 3.960 0.004 0.000 0.176 82 G HA3 -0.009 3.953 3.960 0.004 0.000 0.176 82 G C 0.856 175.872 174.900 0.194 0.000 1.013 82 G CA 0.003 45.123 45.100 0.033 0.000 0.689 82 G HN 0.930 nan 8.290 nan 0.000 0.506 83 A N -0.669 122.266 122.820 0.192 0.000 2.067 83 A HA 0.328 4.650 4.320 0.004 0.000 0.219 83 A C 1.480 179.166 177.584 0.171 0.000 1.158 83 A CA 1.995 54.216 52.037 0.307 0.000 0.661 83 A CB -0.079 19.082 19.000 0.269 0.000 0.801 83 A HN 1.172 nan 8.150 nan 0.000 0.452 84 Q N -0.173 119.689 119.800 0.103 0.000 2.274 84 Q HA 0.370 4.712 4.340 0.004 0.000 0.280 84 Q C 0.998 177.041 176.000 0.071 0.000 1.047 84 Q CA 1.120 56.966 55.803 0.072 0.000 0.907 84 Q CB -0.073 28.692 28.738 0.044 0.000 1.171 84 Q HN 1.066 nan 8.270 nan 0.000 0.381 85 G N 3.236 112.072 108.800 0.060 0.000 2.184 85 G HA2 -0.356 3.606 3.960 0.004 0.000 0.264 85 G HA3 -0.356 3.606 3.960 0.004 0.000 0.264 85 G C 0.100 175.037 174.900 0.060 0.000 0.975 85 G CA 0.417 45.548 45.100 0.051 0.000 0.642 85 G HN 0.712 nan 8.290 nan 0.000 0.536 86 R N 1.119 121.669 120.500 0.083 0.000 2.357 86 R HA 0.591 4.934 4.340 0.004 0.000 0.296 86 R C 0.388 176.718 176.300 0.049 0.000 1.052 86 R CA -0.309 55.841 56.100 0.083 0.000 0.988 86 R CB 0.411 30.793 30.300 0.137 0.000 1.025 86 R HN 0.223 nan 8.270 nan 0.000 0.469 87 K N 3.325 123.744 120.400 0.032 0.000 2.258 87 K HA 0.337 4.659 4.320 0.004 0.000 0.284 87 K C -0.740 175.856 176.600 -0.007 0.000 1.051 87 K CA -0.549 55.748 56.287 0.017 0.000 0.923 87 K CB 1.124 33.634 32.500 0.017 0.000 1.046 87 K HN 0.496 nan 8.250 nan 0.000 0.474 88 V N -1.281 118.632 119.914 -0.001 0.000 3.159 88 V HA 0.954 5.077 4.120 0.004 0.000 0.308 88 V C -1.251 174.870 176.094 0.045 0.000 1.190 88 V CA -0.923 61.372 62.300 -0.008 0.000 1.037 88 V CB 1.848 33.665 31.823 -0.010 0.000 1.060 88 V HN 0.850 nan 8.190 nan 0.000 0.437 89 A N 0.671 123.559 122.820 0.114 0.000 2.602 89 A HA 0.946 5.269 4.320 0.004 0.000 0.290 89 A C -0.968 176.848 177.584 0.386 0.000 1.114 89 A CA -0.286 51.896 52.037 0.241 0.000 0.683 89 A CB 1.554 20.665 19.000 0.185 0.000 1.281 89 A HN 1.546 nan 8.150 nan 0.000 0.416 90 C N -0.287 119.285 119.300 0.452 0.000 2.889 90 C HA 0.969 5.431 4.460 0.004 0.000 0.307 90 C C -1.163 173.919 174.990 0.154 0.000 1.251 90 C CA -0.591 58.573 59.018 0.244 0.000 1.593 90 C CB 1.026 28.802 27.740 0.060 0.000 2.104 90 C HN 1.045 nan 8.230 nan 0.000 0.476 91 F N -0.206 119.626 119.950 -0.196 0.000 2.654 91 F HA 0.925 5.454 4.527 0.003 0.000 0.308 91 F C -0.290 175.327 175.800 -0.305 0.000 1.108 91 F CA -0.494 57.248 58.000 -0.431 0.000 0.957 91 F CB 1.265 39.865 39.000 -0.667 0.000 1.309 91 F HN 0.939 nan 8.300 nan 0.000 0.446 92 G N 0.051 108.741 108.800 -0.183 0.000 2.547 92 G HA2 0.496 4.458 3.960 0.004 0.000 0.291 92 G HA3 0.496 4.458 3.960 0.004 0.000 0.291 92 G C -2.276 172.523 174.900 -0.168 0.000 1.471 92 G CA -0.860 44.100 45.100 -0.233 0.000 0.798 92 G HN 0.965 nan 8.290 nan 0.000 0.504 93 C N -0.162 119.058 119.300 -0.133 0.000 2.391 93 C HA 1.055 5.517 4.460 0.004 0.000 0.339 93 C C 1.055 175.929 174.990 -0.193 0.000 1.205 93 C CA 0.667 59.620 59.018 -0.108 0.000 1.937 93 C CB 0.835 28.554 27.740 -0.035 0.000 2.341 93 C HN 1.314 nan 8.230 nan 0.000 0.516 94 G N 0.782 109.515 108.800 -0.112 0.000 2.731 94 G HA2 0.622 4.585 3.960 0.004 0.000 0.309 94 G HA3 0.622 4.585 3.960 0.004 0.000 0.309 94 G C -2.315 172.722 174.900 0.227 0.000 1.273 94 G CA 0.003 45.048 45.100 -0.093 0.000 0.798 94 G HN 0.568 nan 8.290 nan 0.000 0.509 95 D N -0.960 119.684 120.400 0.405 0.000 2.890 95 D HA 0.345 4.988 4.640 0.004 0.000 0.233 95 D C 1.185 177.620 176.300 0.224 0.000 1.306 95 D CA 0.062 54.234 54.000 0.288 0.000 0.929 95 D CB 1.860 42.790 40.800 0.218 0.000 1.512 95 D HN 0.335 nan 8.370 nan 0.000 0.568 96 S N 1.418 116.957 115.700 -0.269 0.000 2.547 96 S HA -0.136 4.337 4.470 0.004 0.000 0.235 96 S C 1.610 176.058 174.600 -0.254 0.000 0.980 96 S CA 0.960 58.813 58.200 -0.577 0.000 0.941 96 S CB -0.318 62.350 63.200 -0.887 0.000 0.763 96 S HN 0.398 nan 8.310 nan 0.000 0.532 97 S N -0.464 115.104 115.700 -0.220 0.000 2.496 97 S HA 0.147 4.620 4.470 0.004 0.000 0.224 97 S C 0.255 174.657 174.600 -0.329 0.000 0.996 97 S CA -0.499 57.528 58.200 -0.288 0.000 0.927 97 S CB -0.633 62.352 63.200 -0.358 0.000 0.774 97 S HN 0.530 nan 8.310 nan 0.000 0.524 98 Y N 2.050 122.300 120.300 -0.083 0.000 2.300 98 Y HA 0.382 4.935 4.550 0.005 0.000 0.328 98 Y C 1.792 177.603 175.900 -0.148 0.000 1.270 98 Y CA -0.594 57.445 58.100 -0.102 0.000 1.352 98 Y CB 0.523 38.940 38.460 -0.071 0.000 1.286 98 Y HN 0.134 nan 8.280 nan 0.000 0.536 99 E N 0.630 120.746 120.200 -0.140 0.000 2.106 99 E HA -0.174 4.179 4.350 0.004 0.000 0.192 99 E C -0.704 175.651 176.600 -0.409 0.000 0.984 99 E CA 1.070 57.213 56.400 -0.428 0.000 0.806 99 E CB 0.022 29.255 29.700 -0.779 0.000 0.750 99 E HN 0.585 nan 8.360 nan 0.000 0.458 100 Y N 0.359 120.730 120.300 0.118 0.000 2.854 100 Y HA 0.227 4.780 4.550 0.005 0.000 0.330 100 Y C -0.642 175.316 175.900 0.097 0.000 1.037 100 Y CA -1.506 56.638 58.100 0.073 0.000 1.263 100 Y CB -0.039 38.425 38.460 0.007 0.000 1.120 100 Y HN -0.012 nan 8.280 nan 0.000 0.532 101 F N 1.941 121.941 119.950 0.084 0.000 2.504 101 F HA 0.279 4.809 4.527 0.006 0.000 0.369 101 F C 0.790 176.586 175.800 -0.007 0.000 1.082 101 F CA -0.800 57.214 58.000 0.023 0.000 1.216 101 F CB 0.316 39.321 39.000 0.007 0.000 1.108 101 F HN 0.642 nan 8.300 nan 0.000 0.554 102 C N 4.942 123.821 119.300 -0.702 0.000 4.165 102 C HA -0.204 4.258 4.460 0.004 0.000 0.299 102 C C 2.050 176.814 174.990 -0.377 0.000 1.445 102 C CA 0.791 59.394 59.018 -0.692 0.000 2.029 102 C CB -2.490 24.604 27.740 -1.076 0.000 1.288 102 C HN 1.182 nan 8.230 nan 0.000 0.752 103 G N -0.267 108.409 108.800 -0.205 0.000 2.471 103 G HA2 0.107 4.069 3.960 0.004 0.000 0.219 103 G HA3 0.107 4.069 3.960 0.004 0.000 0.219 103 G C 1.556 176.340 174.900 -0.193 0.000 1.125 103 G CA 0.880 45.902 45.100 -0.131 0.000 0.775 103 G HN 1.017 nan 8.290 nan 0.000 0.548 104 A N 0.242 122.916 122.820 -0.242 0.000 1.933 104 A HA 0.083 4.405 4.320 0.004 0.000 0.218 104 A C 2.563 179.973 177.584 -0.290 0.000 1.175 104 A CA 1.659 53.521 52.037 -0.291 0.000 0.628 104 A CB -0.449 18.360 19.000 -0.319 0.000 0.814 104 A HN 0.237 nan 8.150 nan 0.000 0.444 105 V N 0.800 120.544 119.914 -0.282 0.000 2.358 105 V HA -0.237 3.885 4.120 0.004 0.000 0.246 105 V C 2.139 178.153 176.094 -0.133 0.000 1.047 105 V CA 2.233 64.392 62.300 -0.235 0.000 1.035 105 V CB -0.834 30.836 31.823 -0.255 0.000 0.658 105 V HN 0.524 nan 8.190 nan 0.000 0.452 106 D N 0.787 121.114 120.400 -0.122 0.000 2.123 106 D HA -0.154 4.488 4.640 0.004 0.000 0.196 106 D C 2.228 178.518 176.300 -0.018 0.000 0.992 106 D CA 1.709 55.678 54.000 -0.052 0.000 0.833 106 D CB -0.514 40.256 40.800 -0.050 0.000 0.954 106 D HN 0.445 nan 8.370 nan 0.000 0.455 107 A N 0.864 123.651 122.820 -0.055 0.000 1.865 107 A HA -0.165 4.157 4.320 0.004 0.000 0.217 107 A C 2.412 180.104 177.584 0.180 0.000 1.191 107 A CA 1.219 53.257 52.037 0.001 0.000 0.623 107 A CB -0.872 18.007 19.000 -0.202 0.000 0.826 107 A HN 0.203 nan 8.150 nan 0.000 0.444 108 I N -0.689 119.947 120.570 0.111 0.000 2.226 108 I HA -0.249 3.924 4.170 0.004 0.000 0.245 108 I C 2.525 178.755 176.117 0.188 0.000 1.100 108 I CA 1.569 63.039 61.300 0.283 0.000 1.374 108 I CB -0.399 37.661 38.000 0.100 0.000 1.057 108 I HN 0.426 nan 8.210 nan 0.000 0.413 109 E N 0.407 120.667 120.200 0.100 0.000 2.051 109 E HA -0.287 4.065 4.350 0.004 0.000 0.192 109 E C 2.051 178.710 176.600 0.098 0.000 0.991 109 E CA 1.385 57.841 56.400 0.093 0.000 0.799 109 E CB 0.008 29.747 29.700 0.065 0.000 0.748 109 E HN 0.304 nan 8.360 nan 0.000 0.449 110 E N 1.175 121.432 120.200 0.096 0.000 2.051 110 E HA -0.228 4.124 4.350 0.004 0.000 0.192 110 E C 1.849 178.504 176.600 0.092 0.000 0.991 110 E CA 1.509 57.959 56.400 0.084 0.000 0.799 110 E CB -0.040 29.708 29.700 0.080 0.000 0.748 110 E HN -0.067 nan 8.360 nan 0.000 0.449 111 K N -0.040 120.440 120.400 0.133 0.000 2.057 111 K HA -0.063 4.259 4.320 0.004 0.000 0.207 111 K C 2.114 178.751 176.600 0.062 0.000 1.049 111 K CA 1.367 57.704 56.287 0.082 0.000 0.931 111 K CB -0.416 32.108 32.500 0.039 0.000 0.714 111 K HN 0.203 nan 8.250 nan 0.000 0.440 112 L N 0.281 121.567 121.223 0.106 0.000 2.046 112 L HA -0.182 4.160 4.340 0.004 0.000 0.208 112 L C 2.415 179.333 176.870 0.080 0.000 1.077 112 L CA 1.423 56.327 54.840 0.107 0.000 0.747 112 L CB -0.472 41.665 42.059 0.130 0.000 0.896 112 L HN 0.163 nan 8.230 nan 0.000 0.432 113 K N 0.714 121.157 120.400 0.072 0.000 2.032 113 K HA -0.189 4.134 4.320 0.004 0.000 0.209 113 K C 1.800 178.427 176.600 0.045 0.000 1.048 113 K CA 1.741 58.062 56.287 0.057 0.000 0.927 113 K CB -0.177 32.355 32.500 0.054 0.000 0.712 113 K HN 0.226 nan 8.250 nan 0.000 0.441 114 N N 0.326 119.050 118.700 0.040 0.000 2.381 114 N HA -0.102 4.641 4.740 0.004 0.000 0.182 114 N C 1.259 176.781 175.510 0.021 0.000 1.025 114 N CA 0.922 53.988 53.050 0.026 0.000 0.888 114 N CB -0.076 38.423 38.487 0.020 0.000 0.965 114 N HN 0.244 nan 8.380 nan 0.000 0.438 115 L N -0.347 120.892 121.223 0.027 0.000 2.599 115 L HA 0.167 4.510 4.340 0.004 0.000 0.230 115 L C 1.219 178.111 176.870 0.037 0.000 1.141 115 L CA 0.240 55.095 54.840 0.025 0.000 0.877 115 L CB -0.337 41.739 42.059 0.028 0.000 1.009 115 L HN 0.197 nan 8.230 nan 0.000 0.447 116 G N -0.362 108.462 108.800 0.040 0.000 2.141 116 G HA2 -0.251 3.711 3.960 0.004 0.000 0.242 116 G HA3 -0.251 3.711 3.960 0.004 0.000 0.242 116 G C 0.426 175.358 174.900 0.052 0.000 0.982 116 G CA -0.040 45.084 45.100 0.040 0.000 0.662 116 G HN 0.508 nan 8.290 nan 0.000 0.527 117 A N -0.233 122.628 122.820 0.068 0.000 2.386 117 A HA 0.592 4.914 4.320 0.004 0.000 0.246 117 A C 0.573 178.191 177.584 0.057 0.000 1.089 117 A CA 0.713 52.794 52.037 0.075 0.000 0.790 117 A CB 0.379 19.438 19.000 0.098 0.000 1.042 117 A HN 0.767 nan 8.150 nan 0.000 0.497 118 E N 1.400 121.630 120.200 0.050 0.000 2.063 118 E HA 0.390 4.742 4.350 0.004 0.000 0.265 118 E C -1.022 175.600 176.600 0.037 0.000 0.919 118 E CA -0.325 56.098 56.400 0.039 0.000 0.756 118 E CB 0.305 30.023 29.700 0.029 0.000 1.120 118 E HN 0.544 nan 8.360 nan 0.000 0.414 119 I N 5.807 126.403 120.570 0.044 0.000 2.505 119 I HA -0.040 4.132 4.170 0.004 0.000 0.287 119 I C 1.431 177.568 176.117 0.033 0.000 1.104 119 I CA -0.121 61.209 61.300 0.050 0.000 1.387 119 I CB 0.998 39.037 38.000 0.066 0.000 1.404 119 I HN 0.545 nan 8.210 nan 0.000 0.528 120 V N 2.560 122.483 119.914 0.014 0.000 3.590 120 V HA 0.168 4.290 4.120 0.004 0.000 0.265 120 V C 0.314 176.385 176.094 -0.038 0.000 1.239 120 V CA 0.488 62.776 62.300 -0.020 0.000 1.117 120 V CB -0.051 31.742 31.823 -0.049 0.000 0.818 120 V HN 0.816 nan 8.190 nan 0.000 0.451 121 Q N 0.100 119.894 119.800 -0.010 0.000 2.391 121 Q HA 0.387 4.729 4.340 0.004 0.000 0.279 121 Q C -1.561 174.531 176.000 0.154 0.000 1.028 121 Q CA -0.472 55.333 55.803 0.004 0.000 0.836 121 Q CB 1.970 30.595 28.738 -0.188 0.000 1.414 121 Q HN 0.350 nan 8.270 nan 0.000 0.397 122 D N 1.230 121.735 120.400 0.175 0.000 2.449 122 D HA 0.274 4.916 4.640 0.004 0.000 0.236 122 D C 0.174 176.690 176.300 0.359 0.000 1.149 122 D CA 0.879 55.003 54.000 0.207 0.000 0.878 122 D CB 0.590 41.493 40.800 0.171 0.000 1.198 122 D HN 0.667 nan 8.370 nan 0.000 0.446 123 G N 0.881 109.822 108.800 0.235 0.000 2.414 123 G HA2 0.196 4.158 3.960 0.004 0.000 0.236 123 G HA3 0.196 4.158 3.960 0.004 0.000 0.236 123 G C -0.164 174.727 174.900 -0.015 0.000 1.293 123 G CA -0.419 44.776 45.100 0.160 0.000 0.869 123 G HN 0.391 nan 8.290 nan 0.000 0.556 124 L N 2.298 123.264 121.223 -0.428 0.000 2.325 124 L HA 0.412 4.754 4.340 0.004 0.000 0.284 124 L C 0.534 177.192 176.870 -0.352 0.000 1.089 124 L CA -0.142 54.289 54.840 -0.682 0.000 0.836 124 L CB 0.235 41.340 42.059 -1.590 0.000 1.184 124 L HN 0.493 nan 8.230 nan 0.000 0.444 125 R N 6.425 126.804 120.500 -0.201 0.000 2.320 125 R HA 0.485 4.827 4.340 0.004 0.000 0.319 125 R C -0.933 175.363 176.300 -0.006 0.000 0.969 125 R CA -0.522 55.447 56.100 -0.219 0.000 0.857 125 R CB 1.054 31.201 30.300 -0.256 0.000 1.160 125 R HN 0.617 nan 8.270 nan 0.000 0.491 126 I N 2.204 122.762 120.570 -0.021 0.000 2.325 126 I HA 0.083 4.256 4.170 0.004 0.000 0.291 126 I C 0.007 176.263 176.117 0.231 0.000 1.019 126 I CA -0.393 60.958 61.300 0.085 0.000 1.302 126 I CB 1.095 39.106 38.000 0.019 0.000 1.401 126 I HN 0.386 nan 8.210 nan 0.000 0.485 127 D N 5.604 126.169 120.400 0.276 0.000 2.274 127 D HA 0.542 5.184 4.640 0.004 0.000 0.239 127 D C 0.390 176.738 176.300 0.079 0.000 1.104 127 D CA 0.720 54.854 54.000 0.224 0.000 0.840 127 D CB 1.234 42.002 40.800 -0.053 0.000 1.100 127 D HN 0.795 nan 8.370 nan 0.000 0.477 128 G N 3.866 112.704 108.800 0.063 0.000 2.632 128 G HA2 -0.202 3.761 3.960 0.004 0.000 0.224 128 G HA3 -0.202 3.761 3.960 0.004 0.000 0.224 128 G C -0.362 174.538 174.900 0.001 0.000 1.341 128 G CA -0.339 44.769 45.100 0.012 0.000 0.880 128 G HN 0.634 nan 8.290 nan 0.000 0.566 129 D N 1.731 122.116 120.400 -0.024 0.000 2.401 129 D HA 0.287 4.930 4.640 0.004 0.000 0.254 129 D C -0.121 176.147 176.300 -0.053 0.000 1.192 129 D CA -0.931 53.037 54.000 -0.053 0.000 0.885 129 D CB 1.306 42.059 40.800 -0.079 0.000 1.147 129 D HN 0.121 nan 8.370 nan 0.000 0.478 130 P HA -0.075 nan 4.420 nan 0.000 0.223 130 P C 1.049 178.344 177.300 -0.008 0.000 1.151 130 P CA 0.518 63.627 63.100 0.014 0.000 0.787 130 P CB 0.370 32.148 31.700 0.130 0.000 0.788 131 R N 0.260 120.606 120.500 -0.257 0.000 2.200 131 R HA -0.035 4.307 4.340 0.004 0.000 0.234 131 R C 2.051 178.308 176.300 -0.071 0.000 1.127 131 R CA 1.377 57.318 56.100 -0.264 0.000 0.989 131 R CB -0.632 29.424 30.300 -0.406 0.000 0.869 131 R HN 0.173 nan 8.270 nan 0.000 0.459 132 A N -0.421 122.369 122.820 -0.051 0.000 2.308 132 A HA 0.385 4.707 4.320 0.004 0.000 0.217 132 A C 1.262 178.846 177.584 0.000 0.000 1.216 132 A CA 0.492 52.516 52.037 -0.022 0.000 0.864 132 A CB 0.478 19.459 19.000 -0.031 0.000 0.902 132 A HN 0.251 nan 8.150 nan 0.000 0.499 133 A N -0.848 121.985 122.820 0.021 0.000 2.624 133 A HA 0.346 4.669 4.320 0.004 0.000 0.287 133 A C 1.429 179.045 177.584 0.054 0.000 1.087 133 A CA 0.204 52.260 52.037 0.031 0.000 0.964 133 A CB -0.325 18.693 19.000 0.030 0.000 1.231 133 A HN 0.357 nan 8.150 nan 0.000 0.551 134 R N 0.704 121.250 120.500 0.076 0.000 2.154 134 R HA -0.198 4.145 4.340 0.004 0.000 0.248 134 R C 0.653 176.987 176.300 0.056 0.000 1.155 134 R CA 2.230 58.391 56.100 0.103 0.000 0.979 134 R CB -0.054 30.327 30.300 0.135 0.000 0.869 134 R HN 0.491 nan 8.270 nan 0.000 0.452 135 D N -0.297 120.127 120.400 0.040 0.000 2.289 135 D HA -0.083 4.560 4.640 0.004 0.000 0.207 135 D C 1.042 177.364 176.300 0.035 0.000 0.966 135 D CA 0.664 54.681 54.000 0.029 0.000 0.868 135 D CB -0.092 40.718 40.800 0.017 0.000 0.943 135 D HN 0.239 nan 8.370 nan 0.000 0.514 136 D N 0.661 121.085 120.400 0.040 0.000 2.162 136 D HA 0.011 4.653 4.640 0.004 0.000 0.203 136 D C 2.317 178.667 176.300 0.082 0.000 0.967 136 D CA 0.177 54.210 54.000 0.055 0.000 0.840 136 D CB 0.044 40.869 40.800 0.042 0.000 0.972 136 D HN 0.213 nan 8.370 nan 0.000 0.482 137 I N 0.260 120.857 120.570 0.045 0.000 2.099 137 I HA -0.265 3.907 4.170 0.004 0.000 0.239 137 I C 2.421 178.591 176.117 0.088 0.000 1.066 137 I CA 0.743 62.060 61.300 0.028 0.000 1.324 137 I CB -0.332 37.655 38.000 -0.023 0.000 1.037 137 I HN -0.109 nan 8.210 nan 0.000 0.401 138 V N 1.211 121.152 119.914 0.045 0.000 2.282 138 V HA -0.293 3.829 4.120 0.004 0.000 0.249 138 V C 2.592 178.733 176.094 0.079 0.000 1.057 138 V CA 2.358 64.682 62.300 0.041 0.000 1.032 138 V CB -1.537 30.295 31.823 0.015 0.000 0.645 138 V HN 0.635 nan 8.190 nan 0.000 0.447 139 G N -1.677 107.170 108.800 0.079 0.000 2.440 139 G HA2 -0.348 3.614 3.960 0.004 0.000 0.218 139 G HA3 -0.348 3.614 3.960 0.004 0.000 0.218 139 G C 1.368 176.365 174.900 0.163 0.000 1.154 139 G CA 0.913 46.064 45.100 0.086 0.000 0.767 139 G HN 0.657 nan 8.290 nan 0.000 0.552 140 W N 1.753 123.048 121.300 -0.008 0.000 2.388 140 W HA 0.114 4.776 4.660 0.003 0.000 0.294 140 W C 2.727 179.230 176.519 -0.025 0.000 1.212 140 W CA 1.987 59.328 57.345 -0.007 0.000 1.271 140 W CB -0.128 29.318 29.460 -0.024 0.000 1.126 140 W HN 0.256 nan 8.180 nan 0.000 0.535 141 A N -0.392 122.513 122.820 0.141 0.000 1.908 141 A HA -0.321 4.001 4.320 0.004 0.000 0.218 141 A C 2.119 179.588 177.584 -0.191 0.000 1.181 141 A CA 2.036 54.016 52.037 -0.095 0.000 0.627 141 A CB -1.532 17.458 19.000 -0.017 0.000 0.818 141 A HN 0.622 nan 8.150 nan 0.000 0.445 142 H N 0.336 119.318 119.070 -0.147 0.000 2.321 142 H HA -0.131 4.428 4.556 0.005 0.000 0.300 142 H C 1.391 176.623 175.328 -0.161 0.000 1.087 142 H CA 1.926 57.894 56.048 -0.133 0.000 1.319 142 H CB -0.315 29.405 29.762 -0.070 0.000 1.379 142 H HN 0.392 nan 8.280 nan 0.000 0.501 143 D N 0.697 121.135 120.400 0.064 0.000 2.116 143 D HA -0.152 4.491 4.640 0.004 0.000 0.193 143 D C 2.470 178.611 176.300 -0.265 0.000 0.998 143 D CA 1.989 55.955 54.000 -0.058 0.000 0.836 143 D CB -0.557 40.197 40.800 -0.076 0.000 0.951 143 D HN 0.458 nan 8.370 nan 0.000 0.449 144 V N -0.443 119.180 119.914 -0.484 0.000 2.343 144 V HA -0.199 3.924 4.120 0.004 0.000 0.247 144 V C 2.253 178.166 176.094 -0.301 0.000 1.051 144 V CA 1.384 63.389 62.300 -0.493 0.000 1.036 144 V CB -0.715 30.658 31.823 -0.750 0.000 0.654 144 V HN 0.011 nan 8.190 nan 0.000 0.451 145 R N 1.260 121.571 120.500 -0.316 0.000 2.105 145 R HA -0.076 4.266 4.340 0.004 0.000 0.239 145 R C 2.509 178.722 176.300 -0.144 0.000 1.135 145 R CA 1.646 57.624 56.100 -0.204 0.000 0.967 145 R CB -1.001 29.136 30.300 -0.272 0.000 0.861 145 R HN 0.659 nan 8.270 nan 0.000 0.442 146 G N 0.222 108.895 108.800 -0.211 0.000 2.471 146 G HA2 -0.174 3.788 3.960 0.004 0.000 0.219 146 G HA3 -0.174 3.788 3.960 0.004 0.000 0.219 146 G C 1.252 176.102 174.900 -0.084 0.000 1.125 146 G CA 0.645 45.663 45.100 -0.137 0.000 0.775 146 G HN 0.403 nan 8.290 nan 0.000 0.548 147 A N 0.178 122.938 122.820 -0.100 0.000 2.275 147 A HA 0.472 4.795 4.320 0.004 0.000 0.212 147 A C 1.229 178.785 177.584 -0.048 0.000 1.201 147 A CA -0.075 51.920 52.037 -0.071 0.000 0.843 147 A CB -0.227 18.718 19.000 -0.091 0.000 0.873 147 A HN 0.414 nan 8.150 nan 0.000 0.492 148 I N 0.000 120.547 120.570 -0.038 0.000 2.984 148 I HA 0.000 4.173 4.170 0.004 0.000 0.288 148 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 148 I CB 0.000 38.009 38.000 0.015 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494