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 3i8g_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 2.949 124.167 121.223 -0.009 0.000 3.460 2 L HA -0.232 4.108 4.340 0.000 0.000 0.626 2 L C 1.420 178.284 176.870 -0.010 0.000 1.036 2 L CA 0.737 55.570 54.840 -0.012 0.000 1.167 2 L CB -1.394 40.655 42.059 -0.017 0.000 1.331 2 L HN 0.739 nan 8.230 nan 0.000 0.754 3 T N -2.416 112.133 114.554 -0.009 0.000 2.737 3 T HA -0.187 4.163 4.350 0.000 0.000 0.269 3 T C 0.602 175.298 174.700 -0.006 0.000 1.040 3 T CA 1.654 63.749 62.100 -0.007 0.000 1.142 3 T CB 0.084 68.948 68.868 -0.007 0.000 0.861 3 T HN 0.634 nan 8.240 nan 0.000 0.456 4 D N 0.883 121.279 120.400 -0.006 0.000 2.478 4 D HA 0.395 5.035 4.640 0.000 0.000 0.240 4 D C -2.367 173.931 176.300 -0.004 0.000 1.364 4 D CA -2.143 51.856 54.000 -0.001 0.000 0.987 4 D CB 1.911 42.710 40.800 -0.000 0.000 1.328 4 D HN -0.160 nan 8.370 nan 0.000 0.584 5 P HA -0.071 nan 4.420 nan 0.000 0.215 5 P C 1.293 178.581 177.300 -0.020 0.000 1.153 5 P CA 0.552 63.643 63.100 -0.014 0.000 0.853 5 P CB 0.334 32.029 31.700 -0.009 0.000 0.788 6 I N 0.240 120.814 120.570 0.007 0.000 2.113 6 I HA -0.239 3.931 4.170 0.000 0.000 0.238 6 I C 2.441 178.532 176.117 -0.043 0.000 1.070 6 I CA 1.837 63.125 61.300 -0.020 0.000 1.332 6 I CB -1.636 36.390 38.000 0.044 0.000 1.044 6 I HN -0.137 nan 8.210 nan 0.000 0.402 7 A N -0.076 122.729 122.820 -0.025 0.000 1.948 7 A HA -0.356 3.964 4.320 0.000 0.000 0.220 7 A C 2.075 179.632 177.584 -0.045 0.000 1.177 7 A CA 2.516 54.531 52.037 -0.037 0.000 0.636 7 A CB -1.176 17.810 19.000 -0.024 0.000 0.815 7 A HN 0.544 nan 8.150 nan 0.000 0.449 8 D N -1.030 119.347 120.400 -0.038 0.000 2.097 8 D HA -0.213 4.427 4.640 0.000 0.000 0.195 8 D C 1.985 178.255 176.300 -0.051 0.000 0.989 8 D CA 1.838 55.815 54.000 -0.039 0.000 0.827 8 D CB -0.214 40.567 40.800 -0.032 0.000 0.966 8 D HN 0.477 nan 8.370 nan 0.000 0.456 9 M N -0.134 119.428 119.600 -0.064 0.000 2.065 9 M HA -0.158 4.322 4.480 0.000 0.000 0.259 9 M C 1.966 178.213 176.300 -0.090 0.000 1.069 9 M CA 1.433 56.686 55.300 -0.079 0.000 1.110 9 M CB -0.192 32.344 32.600 -0.106 0.000 1.328 9 M HN 0.132 nan 8.290 nan 0.000 0.405 10 L N -0.318 120.844 121.223 -0.102 0.000 2.129 10 L HA -0.241 4.099 4.340 0.000 0.000 0.212 10 L C 2.229 179.033 176.870 -0.110 0.000 1.087 10 L CA 1.802 56.568 54.840 -0.123 0.000 0.757 10 L CB -1.273 40.709 42.059 -0.129 0.000 0.896 10 L HN 0.460 nan 8.230 nan 0.000 0.434 11 T N -1.387 113.117 114.554 -0.083 0.000 2.852 11 T HA -0.060 4.290 4.350 0.000 0.000 0.256 11 T C 1.975 176.638 174.700 -0.061 0.000 1.038 11 T CA 0.468 62.526 62.100 -0.070 0.000 1.141 11 T CB -0.107 68.730 68.868 -0.051 0.000 0.869 11 T HN 0.237 nan 8.240 nan 0.000 0.439 12 R N 0.560 121.029 120.500 -0.051 0.000 2.153 12 R HA -0.125 4.215 4.340 0.000 0.000 0.252 12 R C 2.292 178.564 176.300 -0.046 0.000 1.158 12 R CA 1.468 57.545 56.100 -0.038 0.000 0.975 12 R CB -0.717 29.566 30.300 -0.028 0.000 0.871 12 R HN 0.433 nan 8.270 nan 0.000 0.450 13 I N -0.134 120.397 120.570 -0.064 0.000 2.162 13 I HA -0.253 3.917 4.170 0.000 0.000 0.238 13 I C 2.698 178.765 176.117 -0.083 0.000 1.076 13 I CA 0.958 62.214 61.300 -0.073 0.000 1.353 13 I CB -0.384 37.557 38.000 -0.098 0.000 1.063 13 I HN 0.125 nan 8.210 nan 0.000 0.408 14 R N 1.153 121.593 120.500 -0.101 0.000 2.244 14 R HA -0.222 4.118 4.340 0.000 0.000 0.252 14 R C 1.655 177.905 176.300 -0.084 0.000 1.177 14 R CA 1.669 57.706 56.100 -0.105 0.000 1.004 14 R CB -0.236 30.003 30.300 -0.101 0.000 0.873 14 R HN 0.491 nan 8.270 nan 0.000 0.469 15 N N -0.299 118.362 118.700 -0.065 0.000 2.387 15 N HA -0.011 4.729 4.740 0.000 0.000 0.176 15 N C 1.568 177.048 175.510 -0.049 0.000 1.022 15 N CA 0.976 53.992 53.050 -0.056 0.000 0.883 15 N CB -0.190 38.272 38.487 -0.042 0.000 1.019 15 N HN 0.204 nan 8.380 nan 0.000 0.435 16 A N 1.435 124.239 122.820 -0.027 0.000 1.851 16 A HA -0.186 4.134 4.320 0.000 0.000 0.216 16 A C 2.437 180.048 177.584 0.046 0.000 1.195 16 A CA 2.748 54.793 52.037 0.014 0.000 0.622 16 A CB -1.478 17.544 19.000 0.036 0.000 0.831 16 A HN 0.476 nan 8.150 nan 0.000 0.444 17 T N -2.417 112.159 114.554 0.037 0.000 2.737 17 T HA -0.219 4.131 4.350 0.000 0.000 0.269 17 T C 1.842 176.471 174.700 -0.118 0.000 1.040 17 T CA 1.751 63.896 62.100 0.076 0.000 1.142 17 T CB -0.367 68.442 68.868 -0.097 0.000 0.861 17 T HN 0.286 nan 8.240 nan 0.000 0.456 18 R N 1.170 121.562 120.500 -0.179 0.000 2.237 18 R HA 0.124 4.464 4.340 0.000 0.000 0.219 18 R C 1.951 178.006 176.300 -0.410 0.000 1.080 18 R CA 0.874 56.806 56.100 -0.279 0.000 0.995 18 R CB -0.557 29.653 30.300 -0.151 0.000 0.875 18 R HN 0.673 nan 8.270 nan 0.000 0.462 19 V N -4.627 115.092 119.914 -0.325 0.000 3.078 19 V HA 0.288 4.408 4.120 0.000 0.000 0.344 19 V C -0.782 175.223 176.094 -0.149 0.000 1.409 19 V CA -1.108 61.054 62.300 -0.229 0.000 1.146 19 V CB -0.964 30.811 31.823 -0.081 0.000 1.126 19 V HN 0.236 nan 8.190 nan 0.000 0.513 20 Y N -0.295 120.011 120.300 0.010 0.000 2.951 20 Y HA -0.227 4.324 4.550 0.000 0.000 0.173 20 Y C 0.600 176.355 175.900 -0.242 0.000 1.593 20 Y CA 1.246 59.176 58.100 -0.283 0.000 0.902 20 Y CB -1.349 36.846 38.460 -0.441 0.000 1.452 20 Y HN 0.649 nan 8.280 nan 0.000 0.358 21 K N 1.236 121.690 120.400 0.090 0.000 2.156 21 K HA 0.292 4.612 4.320 0.000 0.000 0.254 21 K C 1.169 177.873 176.600 0.174 0.000 0.950 21 K CA -0.426 55.913 56.287 0.086 0.000 0.849 21 K CB 1.255 33.799 32.500 0.074 0.000 1.100 21 K HN 0.483 nan 8.250 nan 0.000 0.434 22 E N 1.241 121.515 120.200 0.122 0.000 2.058 22 E HA -0.152 4.198 4.350 0.000 0.000 0.194 22 E C -0.366 176.364 176.600 0.216 0.000 0.997 22 E CA 1.436 57.948 56.400 0.187 0.000 0.801 22 E CB 0.186 29.976 29.700 0.150 0.000 0.746 22 E HN 0.582 nan 8.360 nan 0.000 0.450 23 S N -1.977 113.784 115.700 0.102 0.000 2.587 23 S HA 0.493 4.963 4.470 0.000 0.000 0.269 23 S C -0.879 173.692 174.600 -0.048 0.000 1.154 23 S CA -0.977 57.209 58.200 -0.023 0.000 0.824 23 S CB 2.189 65.230 63.200 -0.266 0.000 1.118 23 S HN -0.011 nan 8.310 nan 0.000 0.462 24 T N 1.775 116.278 114.554 -0.084 0.000 2.971 24 T HA 0.587 4.937 4.350 0.000 0.000 0.304 24 T C -1.735 172.927 174.700 -0.063 0.000 1.038 24 T CA -0.560 61.506 62.100 -0.056 0.000 1.007 24 T CB 1.449 70.301 68.868 -0.027 0.000 1.055 24 T HN 0.701 nan 8.240 nan 0.000 0.451 25 D N 1.084 121.465 120.400 -0.032 0.000 2.340 25 D HA 0.641 5.281 4.640 0.000 0.000 0.251 25 D C -0.566 175.832 176.300 0.163 0.000 1.080 25 D CA -0.349 53.678 54.000 0.045 0.000 0.971 25 D CB 1.387 42.186 40.800 -0.002 0.000 1.137 25 D HN 0.304 nan 8.370 nan 0.000 0.475 26 V N 0.552 120.608 119.914 0.238 0.000 2.932 26 V HA 0.413 4.533 4.120 0.000 0.000 0.307 26 V C -2.801 173.196 176.094 -0.161 0.000 1.147 26 V CA -2.385 59.971 62.300 0.093 0.000 0.951 26 V CB 2.440 34.245 31.823 -0.031 0.000 1.031 26 V HN 0.336 nan 8.190 nan 0.000 0.426 27 P HA 0.071 nan 4.420 nan 0.000 0.259 27 P C -0.461 176.591 177.300 -0.413 0.000 1.163 27 P CA 0.659 63.303 63.100 -0.761 0.000 0.760 27 P CB 0.302 31.735 31.700 -0.445 0.000 0.762 28 A N 3.347 125.937 122.820 -0.383 0.000 2.515 28 A HA 0.364 4.684 4.320 0.000 0.000 0.263 28 A C 0.522 178.017 177.584 -0.147 0.000 1.096 28 A CA 0.666 52.587 52.037 -0.194 0.000 0.769 28 A CB -0.460 18.468 19.000 -0.120 0.000 1.040 28 A HN 0.417 nan 8.150 nan 0.000 0.505 29 S N 1.945 117.571 115.700 -0.124 0.000 2.619 29 S HA 0.415 4.885 4.470 0.000 0.000 0.280 29 S C 0.935 175.501 174.600 -0.056 0.000 1.150 29 S CA -0.698 57.459 58.200 -0.072 0.000 0.978 29 S CB 1.100 64.267 63.200 -0.054 0.000 1.041 29 S HN 0.836 nan 8.310 nan 0.000 0.485 30 R N 2.356 122.851 120.500 -0.008 0.000 2.132 30 R HA -0.144 4.196 4.340 0.000 0.000 0.233 30 R C 1.812 178.138 176.300 0.044 0.000 1.125 30 R CA 2.514 58.623 56.100 0.015 0.000 0.914 30 R CB -0.638 29.688 30.300 0.044 0.000 0.845 30 R HN 0.728 nan 8.270 nan 0.000 0.431 31 F N 1.800 121.718 119.950 -0.053 0.000 2.287 31 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 31 F C 1.753 177.513 175.800 -0.066 0.000 1.069 31 F CA 1.614 59.585 58.000 -0.048 0.000 1.372 31 F CB -0.046 38.932 39.000 -0.037 0.000 1.056 31 F HN 0.040 nan 8.300 nan 0.000 0.523 32 K N 0.021 120.295 120.400 -0.209 0.000 2.103 32 K HA -0.131 4.189 4.320 0.000 0.000 0.204 32 K C 2.050 178.449 176.600 -0.335 0.000 1.052 32 K CA 1.436 57.530 56.287 -0.322 0.000 0.945 32 K CB -0.179 32.198 32.500 -0.205 0.000 0.722 32 K HN 0.375 nan 8.250 nan 0.000 0.443 33 E N 0.810 120.843 120.200 -0.278 0.000 2.031 33 E HA -0.183 4.167 4.350 0.000 0.000 0.193 33 E C 1.791 178.241 176.600 -0.250 0.000 0.994 33 E CA 0.947 57.142 56.400 -0.342 0.000 0.800 33 E CB 0.044 29.600 29.700 -0.240 0.000 0.752 33 E HN 0.245 nan 8.360 nan 0.000 0.447 34 E N 0.457 120.557 120.200 -0.166 0.000 2.267 34 E HA -0.164 4.186 4.350 0.000 0.000 0.197 34 E C 2.000 178.511 176.600 -0.147 0.000 0.998 34 E CA 0.767 57.110 56.400 -0.096 0.000 0.830 34 E CB -0.132 29.553 29.700 -0.024 0.000 0.751 34 E HN 0.438 nan 8.360 nan 0.000 0.491 35 I N 0.021 120.418 120.570 -0.289 0.000 3.226 35 I HA -0.097 4.073 4.170 0.000 0.000 0.277 35 I C 2.107 178.134 176.117 -0.149 0.000 1.243 35 I CA 0.322 61.459 61.300 -0.273 0.000 1.459 35 I CB 0.029 37.766 38.000 -0.438 0.000 1.093 35 I HN 0.019 nan 8.210 nan 0.000 0.453 36 L N 0.564 121.708 121.223 -0.130 0.000 2.221 36 L HA 0.020 4.360 4.340 0.000 0.000 0.202 36 L C 2.737 179.751 176.870 0.240 0.000 1.074 36 L CA 0.450 55.297 54.840 0.013 0.000 0.795 36 L CB -0.461 41.519 42.059 -0.133 0.000 0.960 36 L HN 0.209 nan 8.230 nan 0.000 0.458 37 R N 1.277 121.924 120.500 0.246 0.000 2.133 37 R HA -0.215 4.125 4.340 0.000 0.000 0.247 37 R C 1.914 178.311 176.300 0.162 0.000 1.151 37 R CA 1.966 58.244 56.100 0.297 0.000 0.971 37 R CB -0.618 29.800 30.300 0.197 0.000 0.866 37 R HN 0.327 nan 8.270 nan 0.000 0.447 38 I N 0.309 120.942 120.570 0.106 0.000 2.500 38 I HA -0.154 4.016 4.170 0.000 0.000 0.252 38 I C 2.007 178.202 176.117 0.129 0.000 1.142 38 I CA 0.279 61.634 61.300 0.092 0.000 1.451 38 I CB -0.106 37.928 38.000 0.057 0.000 1.093 38 I HN 0.169 nan 8.210 nan 0.000 0.430 39 L N 0.914 122.212 121.223 0.124 0.000 2.191 39 L HA -0.121 4.219 4.340 0.000 0.000 0.212 39 L C 2.430 179.439 176.870 0.232 0.000 1.103 39 L CA 1.854 56.794 54.840 0.167 0.000 0.769 39 L CB -0.720 41.384 42.059 0.075 0.000 0.908 39 L HN 0.179 nan 8.230 nan 0.000 0.438 40 A N -1.194 121.726 122.820 0.167 0.000 1.943 40 A HA -0.093 4.227 4.320 0.000 0.000 0.213 40 A C 2.420 180.037 177.584 0.055 0.000 1.181 40 A CA 0.757 52.850 52.037 0.093 0.000 0.653 40 A CB -0.449 18.561 19.000 0.017 0.000 0.833 40 A HN 0.354 nan 8.150 nan 0.000 0.451 41 R N -0.034 120.506 120.500 0.067 0.000 2.200 41 R HA -0.117 4.223 4.340 0.000 0.000 0.234 41 R C 0.553 176.872 176.300 0.033 0.000 1.127 41 R CA 1.497 57.623 56.100 0.042 0.000 0.989 41 R CB -0.025 30.308 30.300 0.055 0.000 0.869 41 R HN 0.372 nan 8.270 nan 0.000 0.459 42 E N -0.967 119.270 120.200 0.062 0.000 2.476 42 E HA 0.089 4.439 4.350 0.000 0.000 0.196 42 E C 0.857 177.341 176.600 -0.193 0.000 1.029 42 E CA 0.566 56.960 56.400 -0.010 0.000 0.896 42 E CB 1.079 30.869 29.700 0.150 0.000 1.012 42 E HN 0.592 nan 8.360 nan 0.000 0.475 43 G N 1.175 109.918 108.800 -0.095 0.000 2.212 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.266 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.266 43 G C 0.865 175.684 174.900 -0.134 0.000 0.978 43 G CA 0.427 45.448 45.100 -0.133 0.000 0.632 43 G HN 0.324 nan 8.290 nan 0.000 0.537 44 F N 1.167 121.103 119.950 -0.022 0.000 2.346 44 F HA 0.141 4.668 4.527 0.000 0.000 0.301 44 F C 1.781 177.538 175.800 -0.072 0.000 1.070 44 F CA 1.706 59.673 58.000 -0.056 0.000 1.407 44 F CB -0.102 38.866 39.000 -0.052 0.000 1.072 44 F HN 0.568 nan 8.300 nan 0.000 0.543 45 I N -4.438 116.202 120.570 0.117 0.000 2.827 45 I HA 0.324 4.494 4.170 0.000 0.000 0.298 45 I C 0.267 176.414 176.117 0.050 0.000 1.235 45 I CA -1.030 60.318 61.300 0.079 0.000 1.021 45 I CB 2.165 40.236 38.000 0.118 0.000 1.259 45 I HN -0.352 nan 8.210 nan 0.000 0.427 46 K N 2.791 123.232 120.400 0.068 0.000 2.525 46 K HA 0.413 4.733 4.320 0.000 0.000 0.192 46 K C 0.624 177.226 176.600 0.003 0.000 1.029 46 K CA 0.552 56.856 56.287 0.029 0.000 1.029 46 K CB 0.035 32.557 32.500 0.036 0.000 0.814 46 K HN 0.983 nan 8.250 nan 0.000 0.503 47 G N 0.338 109.156 108.800 0.030 0.000 2.343 47 G HA2 -0.042 3.918 3.960 0.000 0.000 0.562 47 G HA3 -0.042 3.918 3.960 0.000 0.000 0.562 47 G C -1.569 173.386 174.900 0.091 0.000 1.269 47 G CA -0.666 44.359 45.100 -0.126 0.000 1.011 47 G HN 0.128 nan 8.290 nan 0.000 0.498 48 Y N -2.033 118.400 120.300 0.221 0.000 2.905 48 Y HA 0.855 5.405 4.550 0.000 0.000 0.322 48 Y C -0.622 175.383 175.900 0.175 0.000 1.455 48 Y CA -0.776 57.426 58.100 0.170 0.000 1.083 48 Y CB 0.689 39.178 38.460 0.048 0.000 1.473 48 Y HN 1.273 nan 8.280 nan 0.000 0.449 49 E N -0.558 119.931 120.200 0.482 0.000 2.401 49 E HA 0.398 4.748 4.350 0.000 0.000 0.283 49 E C -1.976 174.742 176.600 0.196 0.000 1.053 49 E CA -1.222 55.375 56.400 0.329 0.000 0.842 49 E CB 1.398 31.255 29.700 0.262 0.000 1.222 49 E HN 0.621 nan 8.360 nan 0.000 0.429 50 R N 1.447 122.038 120.500 0.152 0.000 2.459 50 R HA 0.205 4.545 4.340 0.000 0.000 0.301 50 R C 0.596 176.951 176.300 0.092 0.000 1.286 50 R CA -0.110 56.047 56.100 0.094 0.000 1.046 50 R CB -0.252 30.092 30.300 0.074 0.000 1.071 50 R HN 0.441 nan 8.270 nan 0.000 0.512 51 V N -1.484 118.488 119.914 0.096 0.000 3.438 51 V HA 0.588 4.708 4.120 0.000 0.000 0.298 51 V C -0.047 176.104 176.094 0.095 0.000 1.148 51 V CA -0.700 61.652 62.300 0.087 0.000 0.994 51 V CB 1.893 33.759 31.823 0.072 0.000 1.236 51 V HN 0.467 nan 8.190 nan 0.000 0.455 52 D N -2.015 118.427 120.400 0.071 0.000 2.596 52 D HA 0.725 5.365 4.640 0.000 0.000 0.234 52 D C -1.579 174.735 176.300 0.024 0.000 1.181 52 D CA -0.288 53.758 54.000 0.076 0.000 0.856 52 D CB 2.463 43.296 40.800 0.055 0.000 1.498 52 D HN 0.567 nan 8.370 nan 0.000 0.446 53 V N 2.981 122.916 119.914 0.035 0.000 2.658 53 V HA 0.254 4.374 4.120 0.000 0.000 0.259 53 V C -1.091 175.012 176.094 0.014 0.000 0.933 53 V CA -0.768 61.508 62.300 -0.040 0.000 0.871 53 V CB 1.228 32.924 31.823 -0.211 0.000 1.062 53 V HN 0.786 nan 8.190 nan 0.000 0.479 54 D N 3.651 124.059 120.400 0.013 0.000 3.082 54 D HA -0.180 4.460 4.640 0.000 0.000 0.234 54 D C 1.313 177.636 176.300 0.039 0.000 1.159 54 D CA 1.928 55.940 54.000 0.021 0.000 0.875 54 D CB -0.591 40.216 40.800 0.011 0.000 0.946 54 D HN 1.209 nan 8.370 nan 0.000 0.411 55 G N 1.394 110.220 108.800 0.043 0.000 4.754 55 G HA2 -0.415 3.545 3.960 0.000 0.000 0.222 55 G HA3 -0.415 3.545 3.960 0.000 0.000 0.222 55 G C 0.338 175.279 174.900 0.069 0.000 1.377 55 G CA 0.602 45.730 45.100 0.046 0.000 0.942 55 G HN 0.505 nan 8.290 nan 0.000 0.671 56 K N 3.348 123.805 120.400 0.095 0.000 2.440 56 K HA 0.252 4.572 4.320 0.000 0.000 0.275 56 K C -2.181 174.547 176.600 0.214 0.000 1.082 56 K CA 0.209 56.583 56.287 0.145 0.000 1.135 56 K CB 0.539 33.183 32.500 0.240 0.000 0.864 56 K HN 0.385 nan 8.250 nan 0.000 0.479 57 P HA 0.119 nan 4.420 nan 0.000 0.285 57 P C -1.219 176.114 177.300 0.055 0.000 1.259 57 P CA -0.126 63.035 63.100 0.101 0.000 0.794 57 P CB 0.684 32.394 31.700 0.015 0.000 0.940 58 Y N 0.907 121.195 120.300 -0.020 0.000 2.698 58 Y HA 0.528 5.078 4.550 -0.000 0.000 0.332 58 Y C 0.126 176.002 175.900 -0.040 0.000 1.119 58 Y CA -0.943 57.137 58.100 -0.033 0.000 1.109 58 Y CB 1.685 40.125 38.460 -0.033 0.000 1.308 58 Y HN 0.090 nan 8.280 nan 0.000 0.499 59 L N 2.275 123.568 121.223 0.117 0.000 2.442 59 L HA 0.486 4.826 4.340 0.000 0.000 0.261 59 L C -0.461 176.423 176.870 0.023 0.000 1.000 59 L CA -0.558 54.295 54.840 0.022 0.000 0.882 59 L CB 1.484 43.480 42.059 -0.105 0.000 1.207 59 L HN 0.458 nan 8.230 nan 0.000 0.443 60 R N 2.314 122.820 120.500 0.009 0.000 2.401 60 R HA 0.448 4.788 4.340 0.000 0.000 0.299 60 R C -1.078 175.095 176.300 -0.211 0.000 1.064 60 R CA -0.225 55.792 56.100 -0.138 0.000 1.000 60 R CB 0.983 31.157 30.300 -0.211 0.000 0.973 60 R HN 0.373 nan 8.270 nan 0.000 0.438 61 V N 6.514 126.276 119.914 -0.254 0.000 2.378 61 V HA 0.254 4.374 4.120 0.000 0.000 0.288 61 V C -1.024 174.922 176.094 -0.247 0.000 1.016 61 V CA -0.763 61.452 62.300 -0.142 0.000 0.840 61 V CB 1.145 32.960 31.823 -0.013 0.000 0.994 61 V HN 0.645 nan 8.190 nan 0.000 0.431 62 Y N 4.901 125.255 120.300 0.090 0.000 2.336 62 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 62 Y C 0.276 176.216 175.900 0.067 0.000 1.046 62 Y CA -0.887 57.259 58.100 0.078 0.000 1.198 62 Y CB 0.710 39.204 38.460 0.057 0.000 1.182 62 Y HN 0.330 nan 8.280 nan 0.000 0.502 63 L N 3.214 124.566 121.223 0.215 0.000 2.439 63 L HA 0.456 4.796 4.340 0.000 0.000 0.259 63 L C -0.005 176.908 176.870 0.071 0.000 1.129 63 L CA -0.980 53.902 54.840 0.069 0.000 0.803 63 L CB 0.924 42.986 42.059 0.005 0.000 1.161 63 L HN 0.610 nan 8.230 nan 0.000 0.462 64 K N 0.522 120.805 120.400 -0.195 0.000 2.378 64 K HA 0.569 4.889 4.320 0.000 0.000 0.252 64 K C -1.752 174.659 176.600 -0.315 0.000 0.931 64 K CA -0.456 55.784 56.287 -0.078 0.000 0.794 64 K CB 1.629 34.105 32.500 -0.041 0.000 1.181 64 K HN 0.351 nan 8.250 nan 0.000 0.425 65 Y N -0.081 120.249 120.300 0.050 0.000 2.634 65 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 65 Y C 0.753 176.662 175.900 0.015 0.000 1.058 65 Y CA -0.863 57.269 58.100 0.053 0.000 1.081 65 Y CB 1.579 40.091 38.460 0.086 0.000 1.295 65 Y HN 0.715 nan 8.280 nan 0.000 0.487 66 G N 0.922 109.830 108.800 0.179 0.000 2.562 66 G HA2 0.475 4.435 3.960 0.000 0.000 0.275 66 G HA3 0.475 4.435 3.960 0.000 0.000 0.275 66 G C -2.624 172.309 174.900 0.055 0.000 1.196 66 G CA -1.481 43.675 45.100 0.093 0.000 0.908 66 G HN 0.381 nan 8.290 nan 0.000 0.524 67 P HA 0.102 nan 4.420 nan 0.000 0.268 67 P C 0.227 177.516 177.300 -0.019 0.000 1.205 67 P CA -0.373 62.729 63.100 0.004 0.000 0.771 67 P CB 0.954 32.659 31.700 0.007 0.000 0.858 68 R N 2.380 122.853 120.500 -0.045 0.000 2.802 68 R HA -0.000 4.340 4.340 0.000 0.000 0.264 68 R C 0.310 176.585 176.300 -0.040 0.000 0.996 68 R CA 0.608 56.666 56.100 -0.069 0.000 1.123 68 R CB 0.324 30.582 30.300 -0.070 0.000 0.996 68 R HN 0.519 nan 8.270 nan 0.000 0.444 69 R N 0.862 121.336 120.500 -0.043 0.000 2.919 69 R HA 0.288 4.628 4.340 0.000 0.000 0.260 69 R C -0.544 175.746 176.300 -0.017 0.000 1.067 69 R CA -0.938 55.150 56.100 -0.019 0.000 1.003 69 R CB 1.421 31.716 30.300 -0.007 0.000 1.192 69 R HN 0.550 nan 8.270 nan 0.000 0.488 70 Q N 0.113 119.909 119.800 -0.006 0.000 2.185 70 Q HA 0.449 4.789 4.340 0.000 0.000 0.225 70 Q C 0.406 176.406 176.000 0.000 0.000 0.983 70 Q CA -0.016 55.785 55.803 -0.004 0.000 0.950 70 Q CB 1.413 30.151 28.738 -0.001 0.000 1.176 70 Q HN 0.820 nan 8.270 nan 0.000 0.510 71 G N 0.713 109.514 108.800 0.001 0.000 2.796 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 71 G C -2.614 172.289 174.900 0.005 0.000 1.381 71 G CA -0.972 44.130 45.100 0.005 0.000 0.867 71 G HN 0.442 nan 8.290 nan 0.000 0.552 72 P HA 0.379 nan 4.420 nan 0.000 0.272 72 P C 0.101 177.410 177.300 0.014 0.000 1.230 72 P CA 0.956 64.062 63.100 0.010 0.000 0.788 72 P CB 0.476 32.183 31.700 0.013 0.000 0.949 73 D N 1.480 121.890 120.400 0.016 0.000 2.812 73 D HA -0.118 4.522 4.640 0.000 0.000 0.237 73 D C -1.380 174.928 176.300 0.013 0.000 1.162 73 D CA 0.151 54.166 54.000 0.025 0.000 0.740 73 D CB -0.604 40.220 40.800 0.040 0.000 1.000 73 D HN 0.276 nan 8.370 nan 0.000 0.416 74 P HA -0.066 nan 4.420 nan 0.000 0.252 74 P C 0.176 177.431 177.300 -0.074 0.000 1.265 74 P CA 0.045 63.127 63.100 -0.030 0.000 0.775 74 P CB 0.031 31.711 31.700 -0.033 0.000 1.128 75 R N 2.280 122.734 120.500 -0.077 0.000 2.484 75 R HA 0.112 4.452 4.340 0.000 0.000 0.293 75 R C -1.569 174.599 176.300 -0.220 0.000 1.023 75 R CA -1.200 54.766 56.100 -0.225 0.000 1.037 75 R CB -0.420 29.847 30.300 -0.055 0.000 0.951 75 R HN 0.269 nan 8.270 nan 0.000 0.418 76 P HA -0.138 nan 4.420 nan 0.000 0.276 76 P C -0.289 177.016 177.300 0.007 0.000 1.264 76 P CA 0.126 63.132 63.100 -0.157 0.000 0.815 76 P CB 0.633 32.225 31.700 -0.179 0.000 1.121 77 E N -0.831 119.427 120.200 0.097 0.000 3.099 77 E HA 0.154 4.504 4.350 0.000 0.000 0.259 77 E C -0.206 176.528 176.600 0.223 0.000 1.274 77 E CA -0.527 55.984 56.400 0.185 0.000 1.111 77 E CB 0.544 30.352 29.700 0.180 0.000 1.327 77 E HN 0.335 nan 8.360 nan 0.000 0.652 78 Q N 0.086 119.961 119.800 0.125 0.000 2.331 78 Q HA 0.217 4.557 4.340 0.000 0.000 0.272 78 Q C 0.379 176.158 176.000 -0.369 0.000 1.062 78 Q CA -0.399 55.375 55.803 -0.048 0.000 0.806 78 Q CB 2.283 30.993 28.738 -0.047 0.000 1.312 78 Q HN 0.418 nan 8.270 nan 0.000 0.431 79 V N 1.452 121.224 119.914 -0.236 0.000 2.913 79 V HA -0.062 4.058 4.120 0.000 0.000 0.260 79 V C 0.846 176.883 176.094 -0.095 0.000 1.098 79 V CA 1.414 63.609 62.300 -0.175 0.000 1.121 79 V CB -0.128 31.620 31.823 -0.124 0.000 0.714 79 V HN 0.581 nan 8.190 nan 0.000 0.487 80 I N -0.163 120.256 120.570 -0.251 0.000 2.623 80 I HA 0.297 4.467 4.170 0.000 0.000 0.275 80 I C 0.586 176.491 176.117 -0.353 0.000 1.108 80 I CA -0.388 60.789 61.300 -0.205 0.000 1.120 80 I CB 1.135 39.023 38.000 -0.187 0.000 1.249 80 I HN 0.200 nan 8.210 nan 0.000 0.500 81 H N 1.718 120.684 119.070 -0.173 0.000 2.512 81 H HA 0.085 4.641 4.556 -0.000 0.000 0.279 81 H C 0.241 175.287 175.328 -0.470 0.000 0.999 81 H CA 0.510 56.408 56.048 -0.250 0.000 1.283 81 H CB 0.021 29.685 29.762 -0.163 0.000 1.421 81 H HN 0.558 nan 8.280 nan 0.000 0.554 82 H N -0.333 118.255 119.070 -0.804 0.000 3.287 82 H HA 0.326 4.881 4.556 -0.000 0.000 0.330 82 H C -1.777 173.120 175.328 -0.717 0.000 1.064 82 H CA -0.912 54.618 56.048 -0.863 0.000 1.544 82 H CB 0.120 29.120 29.762 -1.269 0.000 1.918 82 H HN 0.225 nan 8.280 nan 0.000 0.477 83 I N 5.361 125.467 120.570 -0.772 0.000 2.406 83 I HA 0.606 4.776 4.170 0.000 0.000 0.290 83 I C -1.163 174.618 176.117 -0.560 0.000 0.999 83 I CA -0.739 60.162 61.300 -0.665 0.000 1.124 83 I CB 0.657 38.396 38.000 -0.436 0.000 1.289 83 I HN 0.737 nan 8.210 nan 0.000 0.441 84 R N 6.558 126.763 120.500 -0.491 0.000 2.626 84 R HA 0.448 4.788 4.340 0.000 0.000 0.274 84 R C -1.302 174.921 176.300 -0.128 0.000 1.031 84 R CA -0.845 55.118 56.100 -0.229 0.000 0.898 84 R CB 1.850 32.108 30.300 -0.071 0.000 1.222 84 R HN 0.714 nan 8.270 nan 0.000 0.455 85 R N 4.225 124.681 120.500 -0.074 0.000 2.410 85 R HA 0.259 4.599 4.340 0.000 0.000 0.288 85 R C 0.205 176.492 176.300 -0.023 0.000 1.051 85 R CA -0.374 55.696 56.100 -0.050 0.000 1.021 85 R CB 0.681 30.956 30.300 -0.042 0.000 1.032 85 R HN 0.562 nan 8.270 nan 0.000 0.481 86 I N 0.985 121.543 120.570 -0.020 0.000 4.049 86 I HA 0.011 4.181 4.170 0.000 0.000 0.237 86 I C 0.739 176.834 176.117 -0.038 0.000 1.076 86 I CA 0.422 61.713 61.300 -0.015 0.000 1.610 86 I CB -1.131 36.864 38.000 -0.008 0.000 1.544 86 I HN 0.553 nan 8.210 nan 0.000 0.458 87 S N 3.473 119.139 115.700 -0.057 0.000 2.507 87 S HA 0.044 4.514 4.470 0.000 0.000 0.299 87 S C 0.093 174.652 174.600 -0.069 0.000 1.214 87 S CA 0.020 58.158 58.200 -0.102 0.000 1.137 87 S CB -0.540 62.572 63.200 -0.147 0.000 1.009 87 S HN 0.144 nan 8.310 nan 0.000 0.512 88 K N 5.094 125.455 120.400 -0.065 0.000 2.211 88 K HA 0.423 4.743 4.320 0.000 0.000 0.237 88 K C -1.680 174.893 176.600 -0.045 0.000 1.002 88 K CA -2.394 53.868 56.287 -0.041 0.000 0.885 88 K CB 0.889 33.371 32.500 -0.030 0.000 1.136 88 K HN 0.297 nan 8.250 nan 0.000 0.448 89 P HA -0.055 nan 4.420 nan 0.000 0.233 89 P C 0.539 177.828 177.300 -0.019 0.000 1.167 89 P CA 0.879 63.967 63.100 -0.021 0.000 0.770 89 P CB 0.230 31.923 31.700 -0.011 0.000 0.837 90 G N -0.403 108.384 108.800 -0.021 0.000 3.337 90 G HA2 0.088 4.048 3.960 0.000 0.000 0.246 90 G HA3 0.088 4.048 3.960 0.000 0.000 0.246 90 G C 0.498 175.386 174.900 -0.020 0.000 1.131 90 G CA -0.266 44.825 45.100 -0.016 0.000 0.773 90 G HN 0.219 nan 8.290 nan 0.000 0.544 91 R N 0.414 120.894 120.500 -0.034 0.000 2.660 91 R HA 0.030 4.370 4.340 0.000 0.000 0.249 91 R C -0.627 175.618 176.300 -0.091 0.000 1.018 91 R CA -0.663 55.410 56.100 -0.045 0.000 0.824 91 R CB 0.058 30.336 30.300 -0.035 0.000 1.444 91 R HN 0.063 nan 8.270 nan 0.000 0.327 92 R N 0.862 121.289 120.500 -0.122 0.000 2.863 92 R HA 0.354 4.694 4.340 0.000 0.000 0.273 92 R C -0.036 176.027 176.300 -0.396 0.000 1.057 92 R CA -0.283 55.645 56.100 -0.286 0.000 1.191 92 R CB 0.454 30.554 30.300 -0.334 0.000 1.104 92 R HN 0.227 nan 8.270 nan 0.000 0.519 93 V N 1.450 120.973 119.914 -0.651 0.000 2.777 93 V HA 0.338 4.458 4.120 0.000 0.000 0.306 93 V C -1.572 174.130 176.094 -0.653 0.000 1.112 93 V CA -0.783 61.230 62.300 -0.477 0.000 0.917 93 V CB 1.840 33.535 31.823 -0.212 0.000 1.018 93 V HN 0.580 nan 8.190 nan 0.000 0.426 94 Y N 3.197 123.502 120.300 0.009 0.000 2.346 94 Y HA 0.692 5.242 4.550 -0.000 0.000 0.332 94 Y C -0.084 175.823 175.900 0.011 0.000 0.985 94 Y CA -1.135 56.970 58.100 0.008 0.000 1.112 94 Y CB 2.222 40.684 38.460 0.002 0.000 1.170 94 Y HN 0.515 nan 8.280 nan 0.000 0.447 95 V N 0.171 120.175 119.914 0.151 0.000 2.513 95 V HA 1.011 5.131 4.120 0.000 0.000 0.299 95 V C 0.366 176.510 176.094 0.083 0.000 1.035 95 V CA -0.780 61.575 62.300 0.093 0.000 0.889 95 V CB 1.319 33.179 31.823 0.061 0.000 0.988 95 V HN 0.890 nan 8.190 nan 0.000 0.440 96 G N 1.414 110.251 108.800 0.061 0.000 2.507 96 G HA2 0.389 4.349 3.960 0.000 0.000 0.271 96 G HA3 0.389 4.349 3.960 0.000 0.000 0.271 96 G C 0.761 175.684 174.900 0.038 0.000 1.189 96 G CA 0.031 45.157 45.100 0.044 0.000 0.859 96 G HN 1.192 nan 8.290 nan 0.000 0.542 97 V N 0.829 120.761 119.914 0.031 0.000 2.453 97 V HA -0.184 3.936 4.120 0.000 0.000 0.252 97 V C 2.672 178.781 176.094 0.025 0.000 1.068 97 V CA 2.433 64.750 62.300 0.028 0.000 1.070 97 V CB -0.453 31.384 31.823 0.023 0.000 0.664 97 V HN 0.801 nan 8.190 nan 0.000 0.461 98 K N -0.821 119.593 120.400 0.022 0.000 2.360 98 K HA -0.147 4.173 4.320 0.000 0.000 0.201 98 K C 1.663 178.275 176.600 0.020 0.000 1.046 98 K CA 1.414 57.713 56.287 0.019 0.000 0.945 98 K CB 0.078 32.588 32.500 0.016 0.000 0.750 98 K HN 0.642 nan 8.250 nan 0.000 0.464 99 E N 0.294 120.509 120.200 0.025 0.000 2.402 99 E HA 0.152 4.502 4.350 0.000 0.000 0.261 99 E C 0.172 176.788 176.600 0.026 0.000 0.823 99 E CA 0.020 56.435 56.400 0.025 0.000 1.205 99 E CB 0.148 29.867 29.700 0.030 0.000 1.431 99 E HN 0.045 nan 8.360 nan 0.000 0.518 100 I N 1.889 122.478 120.570 0.032 0.000 6.399 100 I HA -0.204 3.966 4.170 0.000 0.000 0.126 100 I C -2.186 173.948 176.117 0.029 0.000 1.513 100 I CA -0.700 60.620 61.300 0.033 0.000 2.479 100 I CB -1.646 36.375 38.000 0.035 0.000 2.875 100 I HN 0.180 nan 8.210 nan 0.000 0.285 101 P HA -0.099 nan 4.420 nan 0.000 0.275 101 P C -0.112 177.200 177.300 0.020 0.000 1.212 101 P CA 0.505 63.619 63.100 0.023 0.000 0.793 101 P CB 0.381 32.098 31.700 0.028 0.000 0.820 102 R N 0.650 121.155 120.500 0.009 0.000 3.436 102 R HA 0.261 4.601 4.340 0.000 0.000 0.247 102 R C -0.710 175.581 176.300 -0.015 0.000 1.434 102 R CA -0.601 55.498 56.100 -0.001 0.000 1.543 102 R CB -0.213 30.080 30.300 -0.012 0.000 1.289 102 R HN 0.138 nan 8.270 nan 0.000 0.664 103 V N 3.174 123.091 119.914 0.005 0.000 2.596 103 V HA -0.139 3.981 4.120 0.000 0.000 0.260 103 V C 0.657 176.692 176.094 -0.098 0.000 0.968 103 V CA 0.503 62.800 62.300 -0.005 0.000 1.172 103 V CB -1.340 30.527 31.823 0.074 0.000 1.014 103 V HN 0.731 nan 8.190 nan 0.000 0.468 104 R N 4.672 125.062 120.500 -0.183 0.000 2.127 104 R HA -0.188 4.152 4.340 0.000 0.000 0.352 104 R C 0.359 176.566 176.300 -0.155 0.000 1.151 104 R CA 0.224 56.158 56.100 -0.275 0.000 0.994 104 R CB -0.796 29.180 30.300 -0.540 0.000 2.901 104 R HN 0.746 nan 8.270 nan 0.000 0.493 105 R N 2.880 123.311 120.500 -0.115 0.000 1.568 105 R HA -0.239 4.101 4.340 0.000 0.000 0.169 105 R C 1.611 177.881 176.300 -0.050 0.000 0.451 105 R CA 1.644 57.701 56.100 -0.070 0.000 0.345 105 R CB -1.673 28.586 30.300 -0.068 0.000 1.666 105 R HN 1.189 nan 8.270 nan 0.000 0.572 106 G N 0.498 109.280 108.800 -0.030 0.000 2.855 106 G HA2 -0.466 3.494 3.960 0.000 0.000 0.231 106 G HA3 -0.466 3.494 3.960 0.000 0.000 0.231 106 G C 1.216 176.123 174.900 0.011 0.000 1.242 106 G CA 0.449 45.546 45.100 -0.005 0.000 0.789 106 G HN 0.432 nan 8.290 nan 0.000 0.517 107 L N 1.261 122.480 121.223 -0.006 0.000 2.017 107 L HA -0.104 4.236 4.340 0.000 0.000 0.234 107 L C 2.754 179.686 176.870 0.103 0.000 1.097 107 L CA 2.112 56.968 54.840 0.027 0.000 0.816 107 L CB -1.467 40.584 42.059 -0.013 0.000 0.914 107 L HN 0.665 nan 8.230 nan 0.000 0.444 108 G N -1.048 107.814 108.800 0.103 0.000 2.335 108 G HA2 0.249 4.209 3.960 0.000 0.000 0.285 108 G HA3 0.249 4.209 3.960 0.000 0.000 0.285 108 G C -0.359 174.695 174.900 0.257 0.000 1.448 108 G CA 0.072 45.332 45.100 0.267 0.000 1.070 108 G HN 0.285 nan 8.290 nan 0.000 0.564 109 I N -2.622 118.108 120.570 0.267 0.000 3.066 109 I HA 0.586 4.756 4.170 0.000 0.000 0.307 109 I C -1.531 174.660 176.117 0.122 0.000 1.366 109 I CA -1.170 60.246 61.300 0.193 0.000 0.972 109 I CB 2.093 40.254 38.000 0.268 0.000 1.307 109 I HN 0.782 nan 8.210 nan 0.000 0.470 110 A N 7.127 129.996 122.820 0.082 0.000 2.530 110 A HA 0.581 4.901 4.320 0.000 0.000 0.279 110 A C -1.100 176.508 177.584 0.039 0.000 1.109 110 A CA -0.384 51.684 52.037 0.051 0.000 0.763 110 A CB 0.532 19.567 19.000 0.057 0.000 1.257 110 A HN 0.546 nan 8.150 nan 0.000 0.424 111 I N 2.992 123.569 120.570 0.013 0.000 2.529 111 I HA 0.428 4.598 4.170 0.000 0.000 0.284 111 I C -0.365 175.774 176.117 0.036 0.000 1.082 111 I CA -0.289 61.021 61.300 0.017 0.000 1.406 111 I CB 1.122 39.108 38.000 -0.023 0.000 1.405 111 I HN 0.656 nan 8.210 nan 0.000 0.548 112 L N 3.248 124.509 121.223 0.063 0.000 2.466 112 L HA 0.560 4.900 4.340 0.000 0.000 0.258 112 L C -0.480 176.463 176.870 0.122 0.000 0.973 112 L CA -0.602 54.291 54.840 0.089 0.000 0.826 112 L CB 1.722 43.825 42.059 0.074 0.000 1.372 112 L HN 0.367 nan 8.230 nan 0.000 0.409 113 S N 0.708 116.503 115.700 0.159 0.000 2.489 113 S HA 0.755 5.225 4.470 0.000 0.000 0.277 113 S C 0.051 174.714 174.600 0.106 0.000 1.230 113 S CA 0.368 58.667 58.200 0.165 0.000 1.053 113 S CB 0.006 63.308 63.200 0.169 0.000 0.955 113 S HN 1.131 nan 8.310 nan 0.000 0.488 114 T N 1.200 115.805 114.554 0.085 0.000 2.926 114 T HA 0.442 4.792 4.350 0.000 0.000 0.289 114 T C 1.220 175.942 174.700 0.036 0.000 1.054 114 T CA -0.210 61.925 62.100 0.057 0.000 1.015 114 T CB 1.152 70.051 68.868 0.052 0.000 1.167 114 T HN 0.567 nan 8.240 nan 0.000 0.526 115 S N -0.146 115.565 115.700 0.019 0.000 2.547 115 S HA 0.021 4.491 4.470 0.000 0.000 0.235 115 S C 1.297 175.905 174.600 0.014 0.000 0.980 115 S CA 0.267 58.471 58.200 0.006 0.000 0.941 115 S CB -0.493 62.704 63.200 -0.006 0.000 0.763 115 S HN 0.752 nan 8.310 nan 0.000 0.532 116 K N 0.952 121.366 120.400 0.024 0.000 2.358 116 K HA 0.392 4.712 4.320 0.000 0.000 0.197 116 K C 0.829 177.451 176.600 0.038 0.000 1.025 116 K CA 0.328 56.631 56.287 0.027 0.000 1.104 116 K CB 0.668 33.184 32.500 0.027 0.000 0.855 116 K HN 0.511 nan 8.250 nan 0.000 0.531 117 G N 0.346 109.175 108.800 0.048 0.000 2.353 117 G HA2 -0.154 3.806 3.960 0.000 0.000 0.615 117 G HA3 -0.154 3.806 3.960 0.000 0.000 0.615 117 G C -1.179 173.775 174.900 0.090 0.000 1.280 117 G CA -1.028 44.113 45.100 0.068 0.000 1.000 117 G HN -0.115 nan 8.290 nan 0.000 0.516 118 V N 1.354 121.334 119.914 0.110 0.000 2.405 118 V HA 0.578 4.698 4.120 0.000 0.000 0.264 118 V C 0.874 177.014 176.094 0.077 0.000 1.048 118 V CA 0.023 62.395 62.300 0.119 0.000 0.966 118 V CB -0.118 31.775 31.823 0.117 0.000 1.015 118 V HN 0.680 nan 8.190 nan 0.000 0.477 119 L N 3.764 125.030 121.223 0.073 0.000 2.183 119 L HA 0.830 5.170 4.340 0.000 0.000 0.253 119 L C 0.373 177.278 176.870 0.058 0.000 1.048 119 L CA -0.791 54.084 54.840 0.060 0.000 0.890 119 L CB 2.339 44.431 42.059 0.055 0.000 1.476 119 L HN 0.620 nan 8.230 nan 0.000 0.455 120 T N -4.347 110.241 114.554 0.056 0.000 2.940 120 T HA 0.190 4.540 4.350 0.000 0.000 0.288 120 T C 0.637 175.370 174.700 0.055 0.000 1.033 120 T CA -0.453 61.682 62.100 0.059 0.000 1.033 120 T CB 1.522 70.433 68.868 0.070 0.000 1.079 120 T HN 0.745 nan 8.240 nan 0.000 0.496 121 D N 1.715 122.149 120.400 0.056 0.000 2.200 121 D HA -0.292 4.348 4.640 0.000 0.000 0.192 121 D C 1.689 178.015 176.300 0.044 0.000 1.008 121 D CA 1.464 55.493 54.000 0.049 0.000 0.872 121 D CB -0.227 40.603 40.800 0.050 0.000 0.923 121 D HN 0.643 nan 8.370 nan 0.000 0.447 122 R N 0.690 121.218 120.500 0.047 0.000 2.066 122 R HA -0.034 4.306 4.340 0.000 0.000 0.232 122 R C 2.621 178.942 176.300 0.036 0.000 1.131 122 R CA 1.232 57.356 56.100 0.039 0.000 0.955 122 R CB -0.153 30.172 30.300 0.041 0.000 0.851 122 R HN 0.419 nan 8.270 nan 0.000 0.432 123 E N 0.862 121.086 120.200 0.040 0.000 2.007 123 E HA -0.173 4.177 4.350 0.000 0.000 0.194 123 E C 2.181 178.802 176.600 0.035 0.000 0.999 123 E CA 1.075 57.498 56.400 0.037 0.000 0.811 123 E CB -0.253 29.472 29.700 0.041 0.000 0.762 123 E HN 0.293 nan 8.360 nan 0.000 0.450 124 A N 1.912 124.755 122.820 0.039 0.000 1.881 124 A HA -0.312 4.008 4.320 0.000 0.000 0.219 124 A C 2.135 179.738 177.584 0.032 0.000 1.215 124 A CA 2.102 54.162 52.037 0.038 0.000 0.648 124 A CB -0.802 18.225 19.000 0.044 0.000 0.832 124 A HN 0.128 nan 8.150 nan 0.000 0.455 125 R N -0.827 119.692 120.500 0.031 0.000 2.139 125 R HA -0.187 4.153 4.340 0.000 0.000 0.243 125 R C 2.389 178.703 176.300 0.023 0.000 1.145 125 R CA 1.896 58.012 56.100 0.026 0.000 0.976 125 R CB -0.249 30.066 30.300 0.026 0.000 0.866 125 R HN 0.680 nan 8.270 nan 0.000 0.449 126 K N 0.245 120.660 120.400 0.024 0.000 1.985 126 K HA -0.106 4.214 4.320 0.000 0.000 0.210 126 K C 1.622 178.233 176.600 0.019 0.000 1.047 126 K CA 1.063 57.362 56.287 0.021 0.000 0.932 126 K CB 0.049 32.562 32.500 0.022 0.000 0.716 126 K HN 0.048 nan 8.250 nan 0.000 0.439 127 L N 0.798 122.034 121.223 0.021 0.000 2.622 127 L HA 0.066 4.406 4.340 0.000 0.000 0.233 127 L C 0.885 177.766 176.870 0.018 0.000 1.156 127 L CA 1.316 56.168 54.840 0.020 0.000 0.866 127 L CB -1.652 40.420 42.059 0.022 0.000 0.980 127 L HN 0.564 nan 8.230 nan 0.000 0.448 128 G N 1.392 110.203 108.800 0.019 0.000 2.367 128 G HA2 -0.132 3.828 3.960 0.000 0.000 0.295 128 G HA3 -0.132 3.828 3.960 0.000 0.000 0.295 128 G C 0.102 175.013 174.900 0.019 0.000 1.019 128 G CA 0.534 45.645 45.100 0.018 0.000 1.224 128 G HN 0.442 nan 8.290 nan 0.000 0.510 129 V N -1.336 118.593 119.914 0.023 0.000 3.130 129 V HA 1.060 5.180 4.120 0.000 0.000 0.310 129 V C 0.725 176.839 176.094 0.032 0.000 1.158 129 V CA 0.070 62.384 62.300 0.024 0.000 1.029 129 V CB 1.801 33.639 31.823 0.025 0.000 1.057 129 V HN 1.292 nan 8.190 nan 0.000 0.436 130 G N -0.258 108.562 108.800 0.033 0.000 2.940 130 G HA2 0.956 4.916 3.960 0.000 0.000 0.164 130 G HA3 0.956 4.916 3.960 0.000 0.000 0.164 130 G C 0.245 175.183 174.900 0.063 0.000 1.326 130 G CA -0.276 44.852 45.100 0.048 0.000 1.020 130 G HN 2.209 nan 8.290 nan 0.000 0.586 131 G N -1.515 107.340 108.800 0.092 0.000 2.340 131 G HA2 0.222 4.182 3.960 0.000 0.000 0.282 131 G HA3 0.222 4.182 3.960 0.000 0.000 0.282 131 G C -1.227 173.808 174.900 0.224 0.000 1.312 131 G CA -0.203 44.974 45.100 0.129 0.000 0.942 131 G HN 0.654 nan 8.290 nan 0.000 0.495 132 E N 0.160 120.503 120.200 0.239 0.000 2.105 132 E HA 0.368 4.718 4.350 0.000 0.000 0.285 132 E C 0.456 177.098 176.600 0.071 0.000 1.055 132 E CA -0.612 55.896 56.400 0.181 0.000 0.843 132 E CB 0.716 30.515 29.700 0.166 0.000 1.067 132 E HN 0.503 nan 8.360 nan 0.000 0.398 133 L N 7.482 128.718 121.223 0.021 0.000 2.583 133 L HA -0.064 4.276 4.340 0.000 0.000 0.280 133 L C 0.948 177.821 176.870 0.005 0.000 1.261 133 L CA -0.420 54.431 54.840 0.017 0.000 1.164 133 L CB -0.005 42.055 42.059 0.003 0.000 1.402 133 L HN 0.813 nan 8.230 nan 0.000 0.443 134 I N 2.756 123.349 120.570 0.038 0.000 2.127 134 I HA -0.188 3.982 4.170 0.000 0.000 0.241 134 I C 1.099 177.217 176.117 0.000 0.000 1.075 134 I CA 1.181 62.506 61.300 0.042 0.000 1.334 134 I CB -1.004 37.051 38.000 0.090 0.000 1.040 134 I HN 0.788 nan 8.210 nan 0.000 0.405 135 C N -0.603 118.690 119.300 -0.011 0.000 3.231 135 C HA 0.552 5.012 4.460 0.000 0.000 0.343 135 C C -0.899 174.068 174.990 -0.037 0.000 1.349 135 C CA -1.103 57.891 59.018 -0.040 0.000 1.209 135 C CB 1.217 28.906 27.740 -0.085 0.000 1.475 135 C HN 0.545 nan 8.230 nan 0.000 0.460 136 E N 1.214 121.382 120.200 -0.053 0.000 2.227 136 E HA 0.851 5.201 4.350 0.000 0.000 0.268 136 E C -1.251 175.266 176.600 -0.139 0.000 0.907 136 E CA -0.799 55.597 56.400 -0.008 0.000 0.786 136 E CB 2.207 31.976 29.700 0.116 0.000 1.191 136 E HN 0.836 nan 8.360 nan 0.000 0.411 137 V N 2.491 122.346 119.914 -0.097 0.000 2.888 137 V HA 0.627 4.747 4.120 0.000 0.000 0.309 137 V C -0.780 175.293 176.094 -0.036 0.000 1.114 137 V CA -0.705 61.369 62.300 -0.377 0.000 0.940 137 V CB 1.304 32.675 31.823 -0.752 0.000 1.021 137 V HN 0.953 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.229 121.300 -0.118 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.554 57.345 0.348 0.000 1.226 138 W CB 0.000 29.621 29.460 0.268 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535