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 3g3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGXGMNAWVA WRNRcKGTDV QAWIRGC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.642 176.600 0.070 0.000 0.988 1 K CA 0.000 56.290 56.287 0.006 0.000 0.838 1 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 2 V N 5.362 125.297 119.914 0.035 0.000 2.368 2 V HA 0.351 4.472 4.120 0.001 0.000 0.266 2 V C -0.002 176.140 176.094 0.081 0.000 1.045 2 V CA -0.448 61.926 62.300 0.124 0.000 0.899 2 V CB -0.066 31.820 31.823 0.105 0.000 1.006 2 V HN 0.524 nan 8.190 nan 0.000 0.470 3 F N 2.887 122.885 119.950 0.079 0.000 2.496 3 F HA 0.488 5.016 4.527 0.001 0.000 0.344 3 F C 1.371 177.158 175.800 -0.022 0.000 1.155 3 F CA 0.680 58.679 58.000 -0.002 0.000 1.302 3 F CB 0.585 39.539 39.000 -0.076 0.000 1.159 3 F HN 0.562 nan 8.300 nan 0.000 0.595 4 G N 1.785 110.631 108.800 0.077 0.000 2.599 4 G HA2 0.178 4.139 3.960 0.001 0.000 0.264 4 G HA3 0.178 4.139 3.960 0.001 0.000 0.264 4 G C 0.836 175.631 174.900 -0.175 0.000 1.200 4 G CA -0.571 44.539 45.100 0.017 0.000 0.896 4 G HN 0.736 nan 8.290 nan 0.000 0.536 5 R N -0.616 119.761 120.500 -0.203 0.000 2.073 5 R HA -0.114 4.227 4.340 0.001 0.000 0.234 5 R C 2.478 178.668 176.300 -0.183 0.000 1.134 5 R CA 2.039 57.924 56.100 -0.358 0.000 0.952 5 R CB -0.577 29.736 30.300 0.022 0.000 0.850 5 R HN 0.581 nan 8.270 nan 0.000 0.433 6 C N 0.278 119.542 119.300 -0.059 0.000 2.440 6 C HA -0.013 4.448 4.460 0.001 0.000 0.278 6 C C 2.481 177.464 174.990 -0.010 0.000 1.295 6 C CA 0.458 59.463 59.018 -0.020 0.000 1.738 6 C CB -0.822 26.919 27.740 0.001 0.000 1.987 6 C HN 0.624 nan 8.230 nan 0.000 0.492 7 E N 0.714 120.923 120.200 0.016 0.000 2.070 7 E HA -0.270 4.080 4.350 0.001 0.000 0.197 7 E C 2.016 178.710 176.600 0.157 0.000 1.004 7 E CA 1.294 57.757 56.400 0.105 0.000 0.805 7 E CB -0.166 29.614 29.700 0.134 0.000 0.744 7 E HN 0.517 nan 8.360 nan 0.000 0.451 8 L N 0.586 121.824 121.223 0.025 0.000 2.072 8 L HA -0.026 4.315 4.340 0.001 0.000 0.205 8 L C 2.261 179.020 176.870 -0.185 0.000 1.079 8 L CA 2.027 56.725 54.840 -0.237 0.000 0.752 8 L CB -0.771 41.003 42.059 -0.475 0.000 0.906 8 L HN 0.170 nan 8.230 nan 0.000 0.436 9 A N -0.167 122.579 122.820 -0.123 0.000 1.873 9 A HA -0.249 4.072 4.320 0.001 0.000 0.218 9 A C 2.490 180.051 177.584 -0.038 0.000 1.193 9 A CA 2.403 54.410 52.037 -0.050 0.000 0.629 9 A CB -1.413 17.587 19.000 0.001 0.000 0.826 9 A HN 0.585 nan 8.150 nan 0.000 0.447 10 A N -0.399 122.407 122.820 -0.023 0.000 1.903 10 A HA 0.024 4.344 4.320 0.001 0.000 0.219 10 A C 2.515 180.076 177.584 -0.038 0.000 1.191 10 A CA 2.731 54.757 52.037 -0.018 0.000 0.638 10 A CB -1.077 17.925 19.000 0.003 0.000 0.823 10 A HN 1.234 nan 8.150 nan 0.000 0.451 11 A N -1.232 121.568 122.820 -0.033 0.000 1.929 11 A HA 0.044 4.364 4.320 0.001 0.000 0.216 11 A C 2.225 179.790 177.584 -0.032 0.000 1.176 11 A CA 1.503 53.521 52.037 -0.033 0.000 0.628 11 A CB -0.458 18.552 19.000 0.017 0.000 0.816 11 A HN 0.523 nan 8.150 nan 0.000 0.444 12 M N -0.664 118.883 119.600 -0.089 0.000 2.159 12 M HA -0.162 4.319 4.480 0.001 0.000 0.263 12 M C 2.223 178.452 176.300 -0.120 0.000 1.063 12 M CA 2.034 57.261 55.300 -0.122 0.000 1.110 12 M CB -0.268 32.233 32.600 -0.164 0.000 1.374 12 M HN 0.487 nan 8.290 nan 0.000 0.411 13 K N 1.163 121.511 120.400 -0.087 0.000 1.985 13 K HA -0.205 4.115 4.320 0.001 0.000 0.210 13 K C 2.003 178.545 176.600 -0.097 0.000 1.047 13 K CA 1.876 58.120 56.287 -0.071 0.000 0.932 13 K CB -0.171 32.306 32.500 -0.038 0.000 0.716 13 K HN 0.352 nan 8.250 nan 0.000 0.439 14 R N -0.850 119.569 120.500 -0.135 0.000 2.193 14 R HA -0.124 4.217 4.340 0.001 0.000 0.229 14 R C 1.320 177.445 176.300 -0.292 0.000 1.110 14 R CA 1.481 57.462 56.100 -0.200 0.000 0.988 14 R CB -0.484 29.686 30.300 -0.217 0.000 0.871 14 R HN 0.372 nan 8.270 nan 0.000 0.458 15 H N 0.144 119.134 119.070 -0.133 0.000 2.539 15 H HA 0.153 4.709 4.556 0.001 0.000 0.267 15 H C 0.992 176.200 175.328 -0.201 0.000 0.982 15 H CA 0.858 56.804 56.048 -0.170 0.000 1.146 15 H CB 0.795 30.426 29.762 -0.220 0.000 1.382 15 H HN 0.614 nan 8.280 nan 0.000 0.577 16 G N 0.968 109.712 108.800 -0.092 0.000 2.132 16 G HA2 -0.246 3.714 3.960 0.001 0.000 0.228 16 G HA3 -0.246 3.714 3.960 0.001 0.000 0.228 16 G C 1.119 175.923 174.900 -0.160 0.000 1.000 16 G CA 0.350 45.396 45.100 -0.091 0.000 0.693 16 G HN 0.407 nan 8.290 nan 0.000 0.515 17 L N -0.012 121.032 121.223 -0.299 0.000 2.376 17 L HA 0.120 4.461 4.340 0.001 0.000 0.219 17 L C 1.392 178.152 176.870 -0.183 0.000 1.133 17 L CA 0.709 55.213 54.840 -0.560 0.000 0.816 17 L CB -0.011 41.386 42.059 -1.104 0.000 0.933 17 L HN 0.307 nan 8.230 nan 0.000 0.449 18 D N 0.409 120.797 120.400 -0.021 0.000 2.346 18 D HA -0.020 4.620 4.640 0.001 0.000 0.260 18 D C 0.689 177.090 176.300 0.168 0.000 1.252 18 D CA 0.278 54.350 54.000 0.119 0.000 0.895 18 D CB 0.302 41.150 40.800 0.080 0.000 1.097 18 D HN 0.022 nan 8.370 nan 0.000 0.489 19 N N 2.401 121.258 118.700 0.261 0.000 2.828 19 N HA -0.297 4.444 4.740 0.001 0.000 0.248 19 N C -0.969 174.686 175.510 0.242 0.000 1.044 19 N CA 0.450 53.634 53.050 0.223 0.000 0.851 19 N CB -1.952 36.607 38.487 0.120 0.000 1.136 19 N HN 0.527 nan 8.380 nan 0.000 0.572 20 Y N 2.032 122.460 120.300 0.215 0.000 2.721 20 Y HA 0.057 4.608 4.550 0.001 0.000 0.329 20 Y C 1.187 177.295 175.900 0.346 0.000 1.211 20 Y CA 0.906 59.125 58.100 0.197 0.000 1.512 20 Y CB 0.231 38.722 38.460 0.053 0.000 1.249 20 Y HN 0.182 nan 8.280 nan 0.000 0.549 21 R N 4.043 124.278 120.500 -0.441 0.000 3.610 21 R HA -0.243 4.097 4.340 0.001 0.000 0.274 21 R C 1.027 177.263 176.300 -0.107 0.000 1.123 21 R CA 0.939 56.882 56.100 -0.262 0.000 0.747 21 R CB -1.977 28.195 30.300 -0.214 0.000 1.149 21 R HN 1.378 nan 8.270 nan 0.000 0.471 22 G N -1.367 107.393 108.800 -0.067 0.000 2.148 22 G HA2 -0.353 3.607 3.960 0.001 0.000 0.254 22 G HA3 -0.353 3.607 3.960 0.001 0.000 0.254 22 G C -0.282 174.506 174.900 -0.188 0.000 0.981 22 G CA 0.527 45.547 45.100 -0.133 0.000 0.670 22 G HN 0.424 nan 8.290 nan 0.000 0.528 23 Y N 1.994 122.391 120.300 0.161 0.000 2.353 23 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 23 Y C 1.171 177.245 175.900 0.291 0.000 0.972 23 Y CA -0.359 57.839 58.100 0.164 0.000 1.157 23 Y CB 1.261 39.712 38.460 -0.015 0.000 1.157 23 Y HN 0.368 nan 8.280 nan 0.000 0.495 24 S N 2.727 118.625 115.700 0.331 0.000 2.568 24 S HA -0.020 4.450 4.470 0.001 0.000 0.282 24 S C 1.240 176.070 174.600 0.384 0.000 1.338 24 S CA -0.772 57.606 58.200 0.297 0.000 1.045 24 S CB 0.786 64.109 63.200 0.204 0.000 0.873 24 S HN 0.776 nan 8.310 nan 0.000 0.516 25 L N 3.435 124.859 121.223 0.335 0.000 2.054 25 L HA -0.088 4.252 4.340 0.001 0.000 0.220 25 L C 2.421 179.496 176.870 0.341 0.000 1.081 25 L CA 2.632 57.674 54.840 0.336 0.000 0.780 25 L CB -1.618 40.550 42.059 0.181 0.000 0.893 25 L HN 1.020 nan 8.230 nan 0.000 0.438 26 G N -1.145 107.825 108.800 0.283 0.000 2.450 26 G HA2 -0.312 3.648 3.960 0.001 0.000 0.220 26 G HA3 -0.312 3.648 3.960 0.001 0.000 0.220 26 G C 1.461 176.502 174.900 0.235 0.000 1.130 26 G CA 0.786 46.068 45.100 0.303 0.000 0.760 26 G HN 0.524 nan 8.290 nan 0.000 0.557 27 N N 0.468 119.291 118.700 0.206 0.000 2.094 27 N HA -0.154 4.586 4.740 0.001 0.000 0.191 27 N C 1.929 177.313 175.510 -0.209 0.000 1.023 27 N CA 1.527 54.637 53.050 0.099 0.000 0.857 27 N CB -0.347 38.148 38.487 0.013 0.000 1.013 27 N HN 0.618 nan 8.380 nan 0.000 0.426 28 W N 0.985 122.202 121.300 -0.138 0.000 2.436 28 W HA 0.042 4.702 4.660 0.000 0.000 0.284 28 W C 2.340 178.711 176.519 -0.248 0.000 1.225 28 W CA -0.082 57.081 57.345 -0.303 0.000 1.271 28 W CB -0.764 28.533 29.460 -0.272 0.000 1.114 28 W HN -0.192 nan 8.180 nan 0.000 0.559 29 V N -0.464 119.495 119.914 0.075 0.000 2.307 29 V HA -0.321 3.799 4.120 0.001 0.000 0.245 29 V C 2.192 178.181 176.094 -0.175 0.000 1.045 29 V CA 1.725 64.042 62.300 0.029 0.000 1.024 29 V CB -1.314 30.580 31.823 0.119 0.000 0.651 29 V HN 0.375 nan 8.190 nan 0.000 0.449 30 c N 0.352 118.677 118.600 -0.460 0.000 2.429 30 c HA -0.116 4.454 4.570 0.001 0.000 0.277 30 c C 3.113 177.033 174.090 -0.282 0.000 1.262 30 c CA 0.854 56.675 56.329 -0.848 0.000 1.733 30 c CB -1.227 40.867 42.510 -0.694 0.000 2.010 30 c HN 0.598 nan 8.230 nan 0.000 0.483 31 A N 0.392 123.132 122.820 -0.133 0.000 1.865 31 A HA -0.000 4.320 4.320 0.001 0.000 0.217 31 A C 2.465 179.933 177.584 -0.194 0.000 1.191 31 A CA 2.487 54.423 52.037 -0.168 0.000 0.623 31 A CB -1.309 17.326 19.000 -0.608 0.000 0.826 31 A HN 0.837 nan 8.150 nan 0.000 0.444 32 A N -0.548 122.152 122.820 -0.199 0.000 1.972 32 A HA -0.121 4.199 4.320 0.001 0.000 0.219 32 A C 2.026 179.476 177.584 -0.222 0.000 1.169 32 A CA 2.360 54.330 52.037 -0.112 0.000 0.635 32 A CB -0.394 18.616 19.000 0.018 0.000 0.810 32 A HN 0.484 nan 8.150 nan 0.000 0.446 33 K N -0.143 119.970 120.400 -0.477 0.000 2.009 33 K HA -0.126 4.194 4.320 0.001 0.000 0.210 33 K C 1.280 177.394 176.600 -0.810 0.000 1.049 33 K CA 2.057 57.693 56.287 -1.084 0.000 0.929 33 K CB -0.716 31.006 32.500 -1.296 0.000 0.714 33 K HN 0.403 nan 8.250 nan 0.000 0.440 34 F N 0.993 120.775 119.950 -0.281 0.000 2.456 34 F HA 0.079 4.607 4.527 0.001 0.000 0.298 34 F C 2.118 177.871 175.800 -0.079 0.000 1.104 34 F CA 0.565 58.478 58.000 -0.144 0.000 1.435 34 F CB -0.071 38.880 39.000 -0.083 0.000 1.078 34 F HN 0.057 nan 8.300 nan 0.000 0.546 35 E N -0.097 120.131 120.200 0.046 0.000 2.076 35 E HA -0.078 4.272 4.350 0.001 0.000 0.190 35 E C 1.983 178.598 176.600 0.024 0.000 0.979 35 E CA 1.647 58.093 56.400 0.077 0.000 0.807 35 E CB -0.379 29.390 29.700 0.116 0.000 0.761 35 E HN 0.418 nan 8.360 nan 0.000 0.454 36 S N -1.120 114.552 115.700 -0.046 0.000 2.817 36 S HA 0.100 4.570 4.470 0.001 0.000 0.262 36 S C 0.517 175.070 174.600 -0.080 0.000 1.051 36 S CA -0.195 57.991 58.200 -0.023 0.000 1.185 36 S CB 0.192 63.409 63.200 0.028 0.000 1.152 36 S HN 0.046 nan 8.310 nan 0.000 0.653 37 N N 1.277 119.833 118.700 -0.239 0.000 2.721 37 N HA -0.210 4.530 4.740 0.001 0.000 0.249 37 N C -0.657 174.687 175.510 -0.278 0.000 1.072 37 N CA 1.108 53.913 53.050 -0.409 0.000 0.710 37 N CB -1.612 36.744 38.487 -0.219 0.000 0.993 37 N HN 0.608 nan 8.380 nan 0.000 0.547 38 F N -3.544 116.398 119.950 -0.013 0.000 2.794 38 F HA -0.259 4.268 4.527 0.000 0.000 0.335 38 F C 0.821 176.694 175.800 0.120 0.000 0.653 38 F CA 0.690 58.719 58.000 0.048 0.000 1.266 38 F CB -2.198 36.857 39.000 0.091 0.000 1.666 38 F HN 0.305 nan 8.300 nan 0.000 0.314 39 N N 1.143 119.964 118.700 0.201 0.000 2.420 39 N HA 0.314 5.054 4.740 0.001 0.000 0.249 39 N C 1.147 176.754 175.510 0.160 0.000 1.033 39 N CA 0.637 53.790 53.050 0.172 0.000 0.944 39 N CB 1.164 39.711 38.487 0.100 0.000 1.113 39 N HN 0.229 nan 8.380 nan 0.000 0.502 40 T N 1.006 115.679 114.554 0.200 0.000 2.977 40 T HA -0.143 4.208 4.350 0.001 0.000 0.271 40 T C 0.888 175.667 174.700 0.131 0.000 1.105 40 T CA 1.264 63.463 62.100 0.165 0.000 1.116 40 T CB -0.137 68.852 68.868 0.201 0.000 0.878 40 T HN 0.624 nan 8.240 nan 0.000 0.509 41 Q N 0.669 120.539 119.800 0.115 0.000 2.280 41 Q HA 0.519 4.860 4.340 0.001 0.000 0.201 41 Q C 0.758 176.813 176.000 0.091 0.000 0.890 41 Q CA -0.284 55.581 55.803 0.104 0.000 0.947 41 Q CB 0.327 29.115 28.738 0.083 0.000 1.081 41 Q HN 0.688 nan 8.270 nan 0.000 0.502 42 A N 1.125 123.995 122.820 0.082 0.000 2.567 42 A HA 0.187 4.508 4.320 0.001 0.000 0.240 42 A C 0.063 177.670 177.584 0.038 0.000 1.053 42 A CA 0.718 52.787 52.037 0.053 0.000 0.755 42 A CB 0.336 19.365 19.000 0.047 0.000 0.978 42 A HN 0.082 nan 8.150 nan 0.000 0.507 43 T N 2.020 116.568 114.554 -0.009 0.000 2.933 43 T HA 0.554 4.905 4.350 0.001 0.000 0.305 43 T C -0.959 173.677 174.700 -0.108 0.000 1.092 43 T CA -0.528 61.514 62.100 -0.095 0.000 1.008 43 T CB 1.165 70.005 68.868 -0.046 0.000 1.102 43 T HN 0.809 nan 8.240 nan 0.000 0.469 44 N N 1.737 120.330 118.700 -0.177 0.000 2.542 44 N HA 0.278 5.018 4.740 0.001 0.000 0.288 44 N C -1.058 174.370 175.510 -0.136 0.000 1.115 44 N CA -0.665 52.318 53.050 -0.112 0.000 0.924 44 N CB 0.985 39.435 38.487 -0.062 0.000 1.526 44 N HN 0.249 nan 8.380 nan 0.000 0.515 45 R N 2.330 122.772 120.500 -0.095 0.000 2.298 45 R HA 0.338 4.679 4.340 0.001 0.000 0.310 45 R C -0.330 175.938 176.300 -0.053 0.000 1.068 45 R CA -0.380 55.672 56.100 -0.079 0.000 0.957 45 R CB 0.013 30.282 30.300 -0.050 0.000 1.003 45 R HN 0.604 nan 8.270 nan 0.000 0.454 46 N N 0.433 119.104 118.700 -0.049 0.000 2.482 46 N HA 0.117 4.857 4.740 0.001 0.000 0.279 46 N C 1.117 176.612 175.510 -0.026 0.000 1.182 46 N CA -0.290 52.742 53.050 -0.030 0.000 0.969 46 N CB 1.084 39.557 38.487 -0.023 0.000 1.201 46 N HN 0.443 nan 8.380 nan 0.000 0.523 47 T N -2.794 111.749 114.554 -0.018 0.000 2.962 47 T HA -0.154 4.196 4.350 0.001 0.000 0.270 47 T C 0.851 175.537 174.700 -0.023 0.000 1.088 47 T CA 0.981 63.071 62.100 -0.017 0.000 1.127 47 T CB -0.202 68.660 68.868 -0.010 0.000 0.883 47 T HN 0.597 nan 8.240 nan 0.000 0.493 48 D N 1.069 121.451 120.400 -0.030 0.000 2.349 48 D HA 0.192 4.833 4.640 0.001 0.000 0.224 48 D C 1.674 177.942 176.300 -0.053 0.000 1.029 48 D CA 0.673 54.647 54.000 -0.043 0.000 0.879 48 D CB -0.638 40.128 40.800 -0.056 0.000 0.906 48 D HN 0.607 nan 8.370 nan 0.000 0.528 49 G N 0.248 109.022 108.800 -0.044 0.000 2.194 49 G HA2 -0.276 3.684 3.960 0.001 0.000 0.236 49 G HA3 -0.276 3.684 3.960 0.001 0.000 0.236 49 G C 0.451 175.326 174.900 -0.042 0.000 0.987 49 G CA 0.374 45.449 45.100 -0.042 0.000 0.635 49 G HN 0.786 nan 8.290 nan 0.000 0.520 50 S N -0.313 115.355 115.700 -0.053 0.000 2.655 50 S HA 0.762 5.233 4.470 0.001 0.000 0.265 50 S C 0.054 174.631 174.600 -0.037 0.000 1.240 50 S CA 0.711 58.889 58.200 -0.037 0.000 0.986 50 S CB 1.948 65.114 63.200 -0.057 0.000 0.985 50 S HN 0.709 nan 8.310 nan 0.000 0.562 51 T N 1.193 115.724 114.554 -0.039 0.000 2.893 51 T HA 0.495 4.845 4.350 0.001 0.000 0.291 51 T C -1.551 172.978 174.700 -0.284 0.000 1.028 51 T CA -0.672 61.289 62.100 -0.231 0.000 0.995 51 T CB 1.403 70.012 68.868 -0.432 0.000 1.051 51 T HN 0.610 nan 8.240 nan 0.000 0.470 52 D N 1.239 121.458 120.400 -0.302 0.000 2.210 52 D HA 0.474 5.115 4.640 0.001 0.000 0.249 52 D C -0.929 175.167 176.300 -0.340 0.000 1.078 52 D CA 0.138 54.033 54.000 -0.174 0.000 0.875 52 D CB 0.701 41.477 40.800 -0.040 0.000 1.175 52 D HN 0.390 nan 8.370 nan 0.000 0.440 53 Y N 0.314 120.666 120.300 0.087 0.000 2.462 53 Y HA 0.561 5.112 4.550 0.000 0.000 0.346 53 Y C 1.077 177.023 175.900 0.076 0.000 0.976 53 Y CA -0.530 57.614 58.100 0.074 0.000 1.044 53 Y CB 2.217 40.717 38.460 0.068 0.000 1.230 53 Y HN 0.620 nan 8.280 nan 0.000 0.455 54 G N 1.274 110.209 108.800 0.225 0.000 2.681 54 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 54 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 54 G C 0.567 175.534 174.900 0.111 0.000 1.353 54 G CA -0.156 45.035 45.100 0.151 0.000 0.872 54 G HN 1.113 nan 8.290 nan 0.000 0.557 55 I N -2.083 118.532 120.570 0.075 0.000 2.614 55 I HA 0.252 4.423 4.170 0.001 0.000 0.258 55 I C 1.885 178.022 176.117 0.034 0.000 1.189 55 I CA 1.549 62.879 61.300 0.050 0.000 1.462 55 I CB -0.222 37.779 38.000 0.002 0.000 1.092 55 I HN 0.290 nan 8.210 nan 0.000 0.442 56 L N 0.851 122.116 121.223 0.071 0.000 3.014 56 L HA 0.278 4.619 4.340 0.001 0.000 0.263 56 L C -0.035 177.047 176.870 0.353 0.000 1.207 56 L CA -0.212 54.710 54.840 0.137 0.000 1.017 56 L CB 0.100 42.188 42.059 0.049 0.000 1.360 56 L HN 0.192 nan 8.230 nan 0.000 0.560 57 Q N 1.557 121.489 119.800 0.221 0.000 2.443 57 Q HA -0.184 4.157 4.340 0.001 0.000 0.337 57 Q C -0.179 175.947 176.000 0.210 0.000 1.401 57 Q CA 0.959 56.877 55.803 0.192 0.000 0.943 57 Q CB -1.447 27.387 28.738 0.160 0.000 1.177 57 Q HN 0.435 nan 8.270 nan 0.000 0.394 58 I N 0.740 121.448 120.570 0.229 0.000 2.529 58 I HA 0.103 4.273 4.170 0.001 0.000 0.284 58 I C 1.300 177.601 176.117 0.308 0.000 1.082 58 I CA -0.027 61.402 61.300 0.215 0.000 1.406 58 I CB 0.620 38.724 38.000 0.174 0.000 1.405 58 I HN 0.218 nan 8.210 nan 0.000 0.548 59 N N 3.852 122.778 118.700 0.378 0.000 2.499 59 N HA 0.025 4.765 4.740 0.001 0.000 0.281 59 N C 0.872 176.603 175.510 0.368 0.000 1.098 59 N CA -0.148 53.117 53.050 0.358 0.000 0.979 59 N CB 1.377 40.073 38.487 0.348 0.000 1.121 59 N HN 0.681 nan 8.380 nan 0.000 0.466 60 S N 2.935 118.793 115.700 0.264 0.000 2.603 60 S HA -0.040 4.430 4.470 0.001 0.000 0.220 60 S C 1.624 176.212 174.600 -0.020 0.000 0.967 60 S CA 0.033 58.345 58.200 0.186 0.000 0.920 60 S CB 0.099 63.454 63.200 0.258 0.000 0.773 60 S HN 0.683 nan 8.310 nan 0.000 0.529 61 R N 0.579 120.985 120.500 -0.156 0.000 2.073 61 R HA 0.101 4.441 4.340 0.001 0.000 0.229 61 R C 1.250 177.138 176.300 -0.686 0.000 1.120 61 R CA 1.685 57.474 56.100 -0.519 0.000 0.967 61 R CB -0.443 29.403 30.300 -0.757 0.000 0.862 61 R HN 0.627 nan 8.270 nan 0.000 0.436 62 W N -2.832 118.289 121.300 -0.299 0.000 2.777 62 W HA 0.245 4.906 4.660 0.001 0.000 0.260 62 W C 1.229 177.407 176.519 -0.569 0.000 1.194 62 W CA -0.532 56.407 57.345 -0.678 0.000 1.447 62 W CB -0.042 28.574 29.460 -1.406 0.000 1.009 62 W HN 0.009 nan 8.180 nan 0.000 0.613 63 W N -0.650 120.782 121.300 0.219 0.000 2.866 63 W HA 0.247 4.907 4.660 -0.000 0.000 0.258 63 W C 0.724 177.292 176.519 0.083 0.000 1.183 63 W CA -0.076 57.360 57.345 0.151 0.000 1.451 63 W CB -0.106 29.439 29.460 0.141 0.000 0.959 63 W HN -0.323 nan 8.180 nan 0.000 0.622 64 c N -0.484 118.272 118.600 0.260 0.000 3.154 64 c HA 0.704 5.275 4.570 0.001 0.000 0.312 64 c C -0.618 173.496 174.090 0.041 0.000 1.349 64 c CA -1.215 55.188 56.329 0.122 0.000 1.518 64 c CB 1.061 43.617 42.510 0.077 0.000 1.934 64 c HN 0.142 nan 8.230 nan 0.000 0.462 65 N N 0.799 119.491 118.700 -0.014 0.000 2.424 65 N HA 0.469 5.210 4.740 0.001 0.000 0.271 65 N C -0.001 175.463 175.510 -0.076 0.000 0.985 65 N CA -0.090 52.941 53.050 -0.031 0.000 0.921 65 N CB 1.124 39.598 38.487 -0.022 0.000 1.149 65 N HN 0.872 nan 8.380 nan 0.000 0.492 66 D N 2.028 122.400 120.400 -0.046 0.000 2.469 66 D HA 0.179 4.819 4.640 0.001 0.000 0.213 66 D C 0.986 177.284 176.300 -0.003 0.000 1.135 66 D CA 0.191 54.166 54.000 -0.042 0.000 0.834 66 D CB -0.375 40.448 40.800 0.038 0.000 1.009 66 D HN 0.652 nan 8.370 nan 0.000 0.507 67 G N 1.962 110.758 108.800 -0.008 0.000 2.168 67 G HA2 -0.377 3.583 3.960 0.001 0.000 0.257 67 G HA3 -0.377 3.583 3.960 0.001 0.000 0.257 67 G C 0.775 175.676 174.900 0.001 0.000 0.997 67 G CA 0.664 45.760 45.100 -0.006 0.000 0.708 67 G HN 0.650 nan 8.290 nan 0.000 0.520 68 R N -1.801 118.706 120.500 0.011 0.000 2.519 68 R HA 0.288 4.628 4.340 0.001 0.000 0.375 68 R C -0.205 176.096 176.300 0.002 0.000 0.926 68 R CA 0.180 56.287 56.100 0.011 0.000 1.166 68 R CB -0.029 30.288 30.300 0.028 0.000 1.626 68 R HN 0.175 nan 8.270 nan 0.000 0.529 69 T N 3.644 118.193 114.554 -0.008 0.000 2.853 69 T HA 0.358 4.708 4.350 0.001 0.000 0.317 69 T C -2.611 172.048 174.700 -0.067 0.000 1.059 69 T CA -1.633 60.445 62.100 -0.037 0.000 0.954 69 T CB 1.594 70.441 68.868 -0.035 0.000 0.994 69 T HN -0.022 nan 8.240 nan 0.000 0.479 70 P HA 0.315 nan 4.420 nan 0.000 0.271 70 P C 0.998 178.234 177.300 -0.106 0.000 1.220 70 P CA 0.372 63.429 63.100 -0.072 0.000 0.768 70 P CB 0.423 32.089 31.700 -0.057 0.000 0.848 71 G N 1.778 110.518 108.800 -0.101 0.000 2.198 71 G HA2 -0.201 3.759 3.960 0.001 0.000 0.260 71 G HA3 -0.201 3.759 3.960 0.001 0.000 0.260 71 G C 0.262 175.049 174.900 -0.188 0.000 1.025 71 G CA 0.306 45.331 45.100 -0.124 0.000 0.769 71 G HN 0.800 nan 8.290 nan 0.000 0.507 72 S N -0.810 114.784 115.700 -0.177 0.000 2.687 72 S HA 0.910 5.380 4.470 0.001 0.000 0.283 72 S C 0.396 174.895 174.600 -0.168 0.000 1.170 72 S CA -0.869 57.189 58.200 -0.238 0.000 1.008 72 S CB 2.169 65.262 63.200 -0.178 0.000 1.026 72 S HN 0.542 nan 8.310 nan 0.000 0.541 73 R N 0.721 121.117 120.500 -0.174 0.000 2.923 73 R HA 0.528 4.869 4.340 0.001 0.000 0.252 73 R C -0.943 175.334 176.300 -0.039 0.000 1.130 73 R CA -0.929 55.125 56.100 -0.077 0.000 1.043 73 R CB -0.101 30.181 30.300 -0.028 0.000 1.205 73 R HN 0.761 nan 8.270 nan 0.000 0.495 74 N N 1.116 119.818 118.700 0.004 0.000 2.791 74 N HA 0.182 4.922 4.740 0.001 0.000 0.265 74 N C 0.356 175.916 175.510 0.083 0.000 1.580 74 N CA -0.087 52.992 53.050 0.048 0.000 0.809 74 N CB 0.174 38.678 38.487 0.029 0.000 1.178 74 N HN 0.574 nan 8.380 nan 0.000 0.499 75 L N -0.544 120.745 121.223 0.111 0.000 2.191 75 L HA -0.084 4.256 4.340 0.001 0.000 0.212 75 L C 1.326 178.345 176.870 0.249 0.000 1.103 75 L CA 0.894 55.834 54.840 0.168 0.000 0.769 75 L CB -0.169 41.972 42.059 0.137 0.000 0.908 75 L HN 0.470 nan 8.230 nan 0.000 0.438 76 c N -0.620 118.147 118.600 0.278 0.000 2.696 76 c HA 0.123 4.694 4.570 0.001 0.000 0.264 76 c C 1.172 175.325 174.090 0.106 0.000 1.288 76 c CA -0.635 55.809 56.329 0.192 0.000 1.717 76 c CB -1.345 41.274 42.510 0.181 0.000 1.893 76 c HN 0.578 nan 8.230 nan 0.000 0.577 77 N N 1.714 120.469 118.700 0.092 0.000 2.714 77 N HA -0.174 4.566 4.740 0.001 0.000 0.253 77 N C -0.630 174.900 175.510 0.033 0.000 1.024 77 N CA 1.327 54.408 53.050 0.052 0.000 0.726 77 N CB -1.019 37.493 38.487 0.042 0.000 0.908 77 N HN 0.742 nan 8.380 nan 0.000 0.542 78 I N -3.894 116.695 120.570 0.032 0.000 2.802 78 I HA 0.640 4.810 4.170 0.001 0.000 0.298 78 I C -2.870 173.238 176.117 -0.016 0.000 1.176 78 I CA -2.459 58.844 61.300 0.005 0.000 1.025 78 I CB 2.564 40.565 38.000 0.003 0.000 1.243 78 I HN -0.290 nan 8.210 nan 0.000 0.424 79 P HA 0.211 nan 4.420 nan 0.000 0.271 79 P C 0.262 177.479 177.300 -0.138 0.000 1.216 79 P CA -0.357 62.696 63.100 -0.079 0.000 0.776 79 P CB 0.840 32.501 31.700 -0.066 0.000 0.881 80 c N 0.877 119.322 118.600 -0.258 0.000 2.432 80 c HA -0.107 4.463 4.570 0.001 0.000 0.282 80 c C 2.671 176.482 174.090 -0.465 0.000 1.388 80 c CA 1.518 57.541 56.329 -0.508 0.000 1.777 80 c CB -1.779 40.059 42.510 -1.121 0.000 1.882 80 c HN 0.681 nan 8.230 nan 0.000 0.520 81 S N 2.122 117.654 115.700 -0.281 0.000 2.382 81 S HA -0.098 4.372 4.470 0.001 0.000 0.228 81 S C 2.029 176.589 174.600 -0.067 0.000 1.027 81 S CA 1.272 59.392 58.200 -0.134 0.000 0.991 81 S CB -0.583 62.570 63.200 -0.078 0.000 0.823 81 S HN 0.613 nan 8.310 nan 0.000 0.469 82 A N 1.440 124.219 122.820 -0.068 0.000 2.032 82 A HA 0.048 4.369 4.320 0.001 0.000 0.221 82 A C 1.986 179.554 177.584 -0.026 0.000 1.165 82 A CA 1.318 53.332 52.037 -0.038 0.000 0.645 82 A CB -0.723 18.254 19.000 -0.038 0.000 0.807 82 A HN 0.477 nan 8.150 nan 0.000 0.453 83 L N -0.750 120.451 121.223 -0.036 0.000 2.552 83 L HA 0.096 4.437 4.340 0.001 0.000 0.227 83 L C 1.663 178.569 176.870 0.061 0.000 1.146 83 L CA 0.970 55.818 54.840 0.013 0.000 0.858 83 L CB -0.486 41.600 42.059 0.045 0.000 0.969 83 L HN 0.384 nan 8.230 nan 0.000 0.451 84 L N -2.302 118.953 121.223 0.053 0.000 2.640 84 L HA 0.166 4.507 4.340 0.001 0.000 0.230 84 L C 1.093 178.009 176.870 0.077 0.000 1.123 84 L CA -0.079 54.813 54.840 0.088 0.000 0.900 84 L CB 0.003 42.121 42.059 0.099 0.000 1.146 84 L HN 0.035 nan 8.230 nan 0.000 0.484 85 S N -0.205 115.531 115.700 0.061 0.000 2.592 85 S HA 0.073 4.544 4.470 0.001 0.000 0.271 85 S C 1.462 176.126 174.600 0.108 0.000 1.326 85 S CA -0.069 58.169 58.200 0.063 0.000 1.024 85 S CB 1.269 64.492 63.200 0.039 0.000 0.921 85 S HN 0.381 nan 8.310 nan 0.000 0.527 86 S N 1.831 117.595 115.700 0.107 0.000 2.474 86 S HA -0.042 4.428 4.470 0.001 0.000 0.235 86 S C 0.436 175.176 174.600 0.233 0.000 0.997 86 S CA 0.319 58.614 58.200 0.158 0.000 0.949 86 S CB -0.228 62.998 63.200 0.044 0.000 0.766 86 S HN 0.745 nan 8.310 nan 0.000 0.517 87 D N 2.258 122.743 120.400 0.142 0.000 2.365 87 D HA 0.153 4.793 4.640 0.001 0.000 0.237 87 D C 1.164 177.498 176.300 0.057 0.000 1.190 87 D CA -0.578 53.496 54.000 0.124 0.000 0.867 87 D CB 0.603 41.447 40.800 0.073 0.000 1.050 87 D HN 0.484 nan 8.370 nan 0.000 0.491 88 I N 0.941 121.523 120.570 0.019 0.000 3.334 88 I HA -0.085 4.085 4.170 0.001 0.000 0.282 88 I C 1.203 177.115 176.117 -0.341 0.000 1.313 88 I CA 0.006 61.207 61.300 -0.164 0.000 1.396 88 I CB -0.331 37.492 38.000 -0.296 0.000 1.054 88 I HN 0.078 nan 8.210 nan 0.000 0.495 89 T N 2.189 116.538 114.554 -0.340 0.000 2.597 89 T HA -0.257 4.093 4.350 0.001 0.000 0.267 89 T C 2.192 176.705 174.700 -0.312 0.000 1.053 89 T CA 2.288 64.105 62.100 -0.471 0.000 1.165 89 T CB -0.419 68.363 68.868 -0.144 0.000 0.863 89 T HN 0.646 nan 8.240 nan 0.000 0.427 90 A N 1.068 123.785 122.820 -0.171 0.000 1.908 90 A HA -0.121 4.199 4.320 0.001 0.000 0.218 90 A C 2.645 180.150 177.584 -0.132 0.000 1.181 90 A CA 2.112 54.075 52.037 -0.122 0.000 0.627 90 A CB -0.979 17.980 19.000 -0.068 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.445 91 S N -0.693 114.923 115.700 -0.141 0.000 2.382 91 S HA -0.109 4.361 4.470 0.001 0.000 0.228 91 S C 1.886 176.365 174.600 -0.202 0.000 1.027 91 S CA 1.364 59.489 58.200 -0.125 0.000 0.991 91 S CB -0.362 62.775 63.200 -0.105 0.000 0.823 91 S HN 0.375 nan 8.310 nan 0.000 0.469 92 V N 2.676 122.398 119.914 -0.321 0.000 2.358 92 V HA -0.144 3.977 4.120 0.001 0.000 0.246 92 V C 2.113 177.988 176.094 -0.366 0.000 1.047 92 V CA 1.479 63.530 62.300 -0.415 0.000 1.035 92 V CB -0.738 30.758 31.823 -0.545 0.000 0.658 92 V HN 0.423 nan 8.190 nan 0.000 0.452 93 N N -0.471 118.059 118.700 -0.283 0.000 2.142 93 N HA -0.164 4.576 4.740 0.001 0.000 0.186 93 N C 1.877 177.292 175.510 -0.158 0.000 1.023 93 N CA 1.721 54.646 53.050 -0.209 0.000 0.852 93 N CB -0.903 37.500 38.487 -0.140 0.000 0.998 93 N HN 0.493 nan 8.380 nan 0.000 0.424 94 c N 1.091 119.617 118.600 -0.124 0.000 2.413 94 c HA -0.025 4.546 4.570 0.001 0.000 0.277 94 c C 2.833 176.830 174.090 -0.156 0.000 1.228 94 c CA 1.139 57.408 56.329 -0.101 0.000 1.731 94 c CB -1.245 41.237 42.510 -0.046 0.000 2.042 94 c HN 0.500 nan 8.230 nan 0.000 0.468 95 A N 0.299 123.052 122.820 -0.110 0.000 1.873 95 A HA -0.275 4.045 4.320 0.001 0.000 0.218 95 A C 2.146 179.731 177.584 0.002 0.000 1.193 95 A CA 2.268 54.325 52.037 0.034 0.000 0.629 95 A CB -0.737 18.261 19.000 -0.003 0.000 0.826 95 A HN 0.762 nan 8.150 nan 0.000 0.447 96 K N -0.631 119.612 120.400 -0.261 0.000 2.044 96 K HA -0.255 4.066 4.320 0.001 0.000 0.210 96 K C 2.218 178.831 176.600 0.022 0.000 1.049 96 K CA 1.951 58.042 56.287 -0.328 0.000 0.927 96 K CB -0.187 31.915 32.500 -0.663 0.000 0.713 96 K HN 0.446 nan 8.250 nan 0.000 0.443 97 K N 1.486 121.859 120.400 -0.045 0.000 2.032 97 K HA -0.141 4.180 4.320 0.001 0.000 0.209 97 K C 1.829 178.382 176.600 -0.078 0.000 1.048 97 K CA 1.418 57.704 56.287 -0.001 0.000 0.927 97 K CB -0.229 32.279 32.500 0.013 0.000 0.712 97 K HN 0.096 nan 8.250 nan 0.000 0.441 98 I N 0.068 120.447 120.570 -0.317 0.000 2.208 98 I HA -0.290 3.881 4.170 0.001 0.000 0.245 98 I C 2.079 178.129 176.117 -0.110 0.000 1.097 98 I CA 1.088 62.090 61.300 -0.497 0.000 1.363 98 I CB -0.340 37.192 38.000 -0.780 0.000 1.051 98 I HN -0.010 nan 8.210 nan 0.000 0.413 99 V N 0.979 120.959 119.914 0.109 0.000 2.295 99 V HA -0.294 3.826 4.120 0.001 0.000 0.246 99 V C 2.700 178.896 176.094 0.171 0.000 1.049 99 V CA 2.328 64.754 62.300 0.211 0.000 1.024 99 V CB -0.962 31.143 31.823 0.470 0.000 0.648 99 V HN 0.636 nan 8.190 nan 0.000 0.447 100 S N 0.369 116.186 115.700 0.196 0.000 2.345 100 S HA -0.251 4.220 4.470 0.001 0.000 0.220 100 S C 1.718 176.378 174.600 0.100 0.000 1.031 100 S CA 1.732 60.015 58.200 0.138 0.000 0.996 100 S CB -0.733 62.560 63.200 0.155 0.000 0.882 100 S HN 0.522 nan 8.310 nan 0.000 0.445 101 D N 2.388 122.856 120.400 0.113 0.000 2.149 101 D HA 0.143 4.784 4.640 0.001 0.000 0.198 101 D C 1.258 177.609 176.300 0.086 0.000 0.990 101 D CA 1.404 55.481 54.000 0.129 0.000 0.839 101 D CB -0.867 40.095 40.800 0.271 0.000 0.948 101 D HN 0.587 nan 8.370 nan 0.000 0.460 105 M N 1.394 120.753 119.600 -0.403 0.000 2.619 105 M HA 0.142 4.623 4.480 0.001 0.000 0.251 105 M C 1.714 177.845 176.300 -0.281 0.000 1.106 105 M CA 0.456 55.290 55.300 -0.777 0.000 1.086 105 M CB -0.312 30.902 32.600 -2.311 0.000 1.465 105 M HN 0.352 nan 8.290 nan 0.000 0.506 106 N N 0.688 119.393 118.700 0.009 0.000 2.443 106 N HA -0.076 4.664 4.740 0.001 0.000 0.184 106 N C 1.700 177.254 175.510 0.073 0.000 1.037 106 N CA 0.598 53.769 53.050 0.201 0.000 0.896 106 N CB 0.059 38.646 38.487 0.167 0.000 0.959 106 N HN 0.323 nan 8.380 nan 0.000 0.442 107 A N 0.645 123.406 122.820 -0.098 0.000 1.972 107 A HA -0.126 4.194 4.320 0.001 0.000 0.219 107 A C 0.410 177.793 177.584 -0.336 0.000 1.169 107 A CA 0.687 52.540 52.037 -0.306 0.000 0.635 107 A CB -0.204 18.415 19.000 -0.635 0.000 0.810 107 A HN 0.361 nan 8.150 nan 0.000 0.446 108 W N 0.768 122.039 121.300 -0.049 0.000 2.422 108 W HA 0.353 5.014 4.660 0.001 0.000 0.349 108 W C 0.640 177.229 176.519 0.118 0.000 1.062 108 W CA -0.697 56.653 57.345 0.009 0.000 1.497 108 W CB 0.608 30.029 29.460 -0.065 0.000 1.407 108 W HN 0.043 nan 8.180 nan 0.000 0.393 109 V N 3.524 123.559 119.914 0.201 0.000 2.407 109 V HA -0.325 3.795 4.120 0.001 0.000 0.248 109 V C 2.306 178.476 176.094 0.127 0.000 1.055 109 V CA 2.502 64.889 62.300 0.145 0.000 1.049 109 V CB -0.908 30.957 31.823 0.070 0.000 0.662 109 V HN 0.639 nan 8.190 nan 0.000 0.455 110 A N -0.876 122.033 122.820 0.148 0.000 1.930 110 A HA -0.268 4.052 4.320 0.001 0.000 0.217 110 A C 1.952 179.532 177.584 -0.006 0.000 1.175 110 A CA 1.734 53.791 52.037 0.033 0.000 0.627 110 A CB -0.883 18.160 19.000 0.072 0.000 0.815 110 A HN 0.755 nan 8.150 nan 0.000 0.443 111 W N 0.600 121.886 121.300 -0.023 0.000 2.338 111 W HA -0.189 4.471 4.660 -0.000 0.000 0.304 111 W C 2.314 178.794 176.519 -0.064 0.000 1.212 111 W CA 1.980 59.288 57.345 -0.062 0.000 1.264 111 W CB -0.136 29.283 29.460 -0.070 0.000 1.142 111 W HN 0.266 nan 8.180 nan 0.000 0.512 112 R N 0.026 120.552 120.500 0.043 0.000 2.096 112 R HA -0.151 4.190 4.340 0.001 0.000 0.235 112 R C 1.777 177.903 176.300 -0.290 0.000 1.127 112 R CA 2.100 58.080 56.100 -0.201 0.000 0.968 112 R CB -0.497 29.856 30.300 0.088 0.000 0.861 112 R HN 0.353 nan 8.270 nan 0.000 0.440 113 N N -0.910 117.668 118.700 -0.203 0.000 2.368 113 N HA -0.016 4.725 4.740 0.001 0.000 0.176 113 N C 1.287 176.635 175.510 -0.269 0.000 1.021 113 N CA 0.471 53.400 53.050 -0.202 0.000 0.888 113 N CB 0.325 38.726 38.487 -0.143 0.000 0.995 113 N HN 0.099 nan 8.380 nan 0.000 0.437 114 R N -0.683 119.596 120.500 -0.369 0.000 2.250 114 R HA 0.292 4.632 4.340 0.001 0.000 0.194 114 R C 1.052 177.169 176.300 -0.304 0.000 0.927 114 R CA 0.466 56.310 56.100 -0.426 0.000 1.052 114 R CB 0.066 29.819 30.300 -0.912 0.000 1.055 114 R HN 0.269 nan 8.270 nan 0.000 0.537 115 c N 0.811 119.171 118.600 -0.401 0.000 2.378 115 c HA 0.199 4.769 4.570 0.001 0.000 0.389 115 c C 1.191 174.985 174.090 -0.494 0.000 1.394 115 c CA -0.524 55.603 56.329 -0.336 0.000 2.275 115 c CB 0.178 42.487 42.510 -0.335 0.000 2.567 115 c HN 0.290 nan 8.230 nan 0.000 0.556 116 K N 1.268 121.077 120.400 -0.985 0.000 2.472 116 K HA 0.317 4.638 4.320 0.001 0.000 0.280 116 K C 1.076 177.455 176.600 -0.368 0.000 1.028 116 K CA 1.205 56.958 56.287 -0.891 0.000 1.045 116 K CB -0.162 31.610 32.500 -1.214 0.000 0.902 116 K HN 0.648 nan 8.250 nan 0.000 0.478 117 G N 2.583 111.274 108.800 -0.181 0.000 2.162 117 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 117 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 117 G C 0.209 175.080 174.900 -0.047 0.000 0.976 117 G CA 0.699 45.749 45.100 -0.083 0.000 0.655 117 G HN 0.849 nan 8.290 nan 0.000 0.533 118 T N -2.567 111.966 114.554 -0.034 0.000 2.849 118 T HA 0.529 4.879 4.350 0.001 0.000 0.276 118 T C 0.156 174.894 174.700 0.063 0.000 0.971 118 T CA 0.138 62.250 62.100 0.020 0.000 0.949 118 T CB 1.649 70.552 68.868 0.057 0.000 1.093 118 T HN -0.025 nan 8.240 nan 0.000 0.545 119 D N 1.308 121.748 120.400 0.067 0.000 2.598 119 D HA 0.046 4.686 4.640 0.001 0.000 0.231 119 D C 1.620 178.002 176.300 0.137 0.000 1.127 119 D CA -0.222 53.824 54.000 0.075 0.000 1.126 119 D CB -0.442 40.380 40.800 0.036 0.000 1.124 119 D HN 0.521 nan 8.370 nan 0.000 0.485 120 V N 0.348 120.385 119.914 0.204 0.000 2.970 120 V HA -0.108 4.013 4.120 0.001 0.000 0.260 120 V C 1.687 178.000 176.094 0.366 0.000 1.100 120 V CA 0.730 63.257 62.300 0.378 0.000 1.122 120 V CB -0.235 31.789 31.823 0.334 0.000 0.721 120 V HN 0.215 nan 8.190 nan 0.000 0.483 121 Q N 0.947 120.875 119.800 0.213 0.000 2.488 121 Q HA 0.150 4.491 4.340 0.001 0.000 0.211 121 Q C 2.328 178.391 176.000 0.106 0.000 0.967 121 Q CA 1.291 57.194 55.803 0.167 0.000 0.926 121 Q CB -0.359 28.449 28.738 0.117 0.000 0.992 121 Q HN 0.789 nan 8.270 nan 0.000 0.506 122 A N -0.238 122.610 122.820 0.047 0.000 1.972 122 A HA -0.162 4.159 4.320 0.001 0.000 0.219 122 A C 1.524 178.991 177.584 -0.194 0.000 1.169 122 A CA 0.797 52.764 52.037 -0.116 0.000 0.635 122 A CB -0.923 17.940 19.000 -0.230 0.000 0.810 122 A HN 0.459 nan 8.150 nan 0.000 0.446 123 W N -1.017 120.334 121.300 0.085 0.000 2.632 123 W HA 0.003 4.663 4.660 0.001 0.000 0.248 123 W C 1.197 177.754 176.519 0.064 0.000 1.259 123 W CA 0.171 57.573 57.345 0.095 0.000 1.288 123 W CB 0.005 29.543 29.460 0.131 0.000 1.136 123 W HN 0.192 nan 8.180 nan 0.000 0.640 124 I N 0.055 120.736 120.570 0.185 0.000 4.227 124 I HA 0.078 4.248 4.170 0.001 0.000 0.334 124 I C 0.892 177.045 176.117 0.059 0.000 1.341 124 I CA -0.134 61.243 61.300 0.129 0.000 1.123 124 I CB -0.667 37.420 38.000 0.146 0.000 1.097 124 I HN -0.082 nan 8.210 nan 0.000 0.399 125 R N 1.164 121.678 120.500 0.023 0.000 2.484 125 R HA 0.359 4.699 4.340 0.001 0.000 0.293 125 R C 1.048 177.348 176.300 0.000 0.000 1.023 125 R CA 0.871 56.971 56.100 -0.001 0.000 1.037 125 R CB -0.178 30.101 30.300 -0.035 0.000 0.951 125 R HN 0.216 nan 8.270 nan 0.000 0.418 126 G N 1.698 110.501 108.800 0.004 0.000 2.159 126 G HA2 -0.320 3.640 3.960 0.001 0.000 0.256 126 G HA3 -0.320 3.640 3.960 0.001 0.000 0.256 126 G C 0.254 175.158 174.900 0.007 0.000 0.977 126 G CA 0.105 45.207 45.100 0.003 0.000 0.652 126 G HN 0.742 nan 8.290 nan 0.000 0.531 127 C N 0.000 119.308 119.300 0.014 0.000 2.653 127 C HA 0.000 4.460 4.460 0.001 0.000 0.325 127 C CA 0.000 59.026 59.018 0.014 0.000 1.963 127 C CB 0.000 27.753 27.740 0.022 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568