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 3mr8_1_H 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 0.670 121.883 121.223 -0.017 0.000 5.766 2 L HA -0.311 4.029 4.340 0.000 0.000 0.272 2 L C 0.958 177.814 176.870 -0.024 0.000 1.146 2 L CA 1.785 56.613 54.840 -0.021 0.000 1.320 2 L CB -1.337 40.706 42.059 -0.026 0.000 2.115 2 L HN 0.716 nan 8.230 nan 0.000 0.874 3 T N -4.981 109.556 114.554 -0.028 0.000 3.444 3 T HA 0.153 4.503 4.350 0.000 0.000 0.171 3 T C -0.378 174.298 174.700 -0.040 0.000 0.918 3 T CA 0.356 62.437 62.100 -0.031 0.000 0.974 3 T CB 0.131 68.982 68.868 -0.028 0.000 1.239 3 T HN 0.614 nan 8.240 nan 0.000 0.300 4 D N 3.538 123.914 120.400 -0.040 0.000 2.412 4 D HA 0.490 5.130 4.640 0.000 0.000 0.224 4 D C -1.925 174.352 176.300 -0.038 0.000 1.093 4 D CA -2.547 51.425 54.000 -0.047 0.000 0.850 4 D CB 1.786 42.558 40.800 -0.047 0.000 1.046 4 D HN -0.011 nan 8.370 nan 0.000 0.507 5 P HA -0.152 nan 4.420 nan 0.000 0.218 5 P C 1.349 178.638 177.300 -0.017 0.000 1.148 5 P CA 0.618 63.698 63.100 -0.032 0.000 0.822 5 P CB 0.202 31.883 31.700 -0.032 0.000 0.784 6 I N -0.341 120.230 120.570 0.001 0.000 2.202 6 I HA -0.175 3.995 4.170 0.000 0.000 0.242 6 I C 2.265 178.375 176.117 -0.012 0.000 1.091 6 I CA 1.395 62.710 61.300 0.025 0.000 1.368 6 I CB -2.047 36.001 38.000 0.080 0.000 1.058 6 I HN -0.084 nan 8.210 nan 0.000 0.410 7 A N 2.101 124.908 122.820 -0.022 0.000 1.851 7 A HA -0.292 4.028 4.320 0.000 0.000 0.216 7 A C 1.988 179.549 177.584 -0.038 0.000 1.195 7 A CA 2.579 54.597 52.037 -0.033 0.000 0.622 7 A CB -1.262 17.719 19.000 -0.031 0.000 0.831 7 A HN 0.579 nan 8.150 nan 0.000 0.444 8 D N -1.086 119.294 120.400 -0.033 0.000 2.149 8 D HA -0.235 4.405 4.640 0.000 0.000 0.198 8 D C 1.877 178.155 176.300 -0.037 0.000 0.990 8 D CA 1.616 55.597 54.000 -0.032 0.000 0.839 8 D CB -0.427 40.357 40.800 -0.027 0.000 0.948 8 D HN 0.464 nan 8.370 nan 0.000 0.460 9 M N 0.206 119.782 119.600 -0.040 0.000 2.067 9 M HA -0.131 4.349 4.480 0.000 0.000 0.260 9 M C 2.069 178.330 176.300 -0.064 0.000 1.069 9 M CA 1.480 56.751 55.300 -0.049 0.000 1.117 9 M CB -0.140 32.430 32.600 -0.050 0.000 1.334 9 M HN 0.142 nan 8.290 nan 0.000 0.407 10 L N -0.609 120.570 121.223 -0.073 0.000 2.079 10 L HA -0.226 4.114 4.340 0.000 0.000 0.210 10 L C 2.277 179.088 176.870 -0.099 0.000 1.081 10 L CA 1.679 56.459 54.840 -0.101 0.000 0.752 10 L CB -1.350 40.643 42.059 -0.110 0.000 0.896 10 L HN 0.363 nan 8.230 nan 0.000 0.433 11 T N -0.946 113.564 114.554 -0.074 0.000 2.833 11 T HA -0.105 4.245 4.350 0.000 0.000 0.269 11 T C 2.039 176.705 174.700 -0.058 0.000 1.054 11 T CA 0.764 62.825 62.100 -0.064 0.000 1.135 11 T CB -0.136 68.705 68.868 -0.046 0.000 0.869 11 T HN 0.228 nan 8.240 nan 0.000 0.466 12 R N 0.756 121.226 120.500 -0.050 0.000 2.083 12 R HA 0.003 4.343 4.340 0.000 0.000 0.237 12 R C 2.314 178.585 176.300 -0.050 0.000 1.137 12 R CA 1.063 57.139 56.100 -0.039 0.000 0.951 12 R CB -1.073 29.210 30.300 -0.029 0.000 0.851 12 R HN 0.382 nan 8.270 nan 0.000 0.434 13 I N 0.652 121.180 120.570 -0.070 0.000 2.142 13 I HA -0.241 3.929 4.170 0.000 0.000 0.240 13 I C 2.760 178.821 176.117 -0.094 0.000 1.078 13 I CA 1.353 62.603 61.300 -0.084 0.000 1.343 13 I CB -0.480 37.451 38.000 -0.115 0.000 1.046 13 I HN 0.102 nan 8.210 nan 0.000 0.405 14 R N 0.505 120.939 120.500 -0.109 0.000 2.091 14 R HA -0.195 4.145 4.340 0.000 0.000 0.238 14 R C 2.071 178.316 176.300 -0.093 0.000 1.136 14 R CA 1.724 57.755 56.100 -0.115 0.000 0.959 14 R CB -0.182 30.049 30.300 -0.115 0.000 0.856 14 R HN 0.399 nan 8.270 nan 0.000 0.437 15 N N 0.309 118.967 118.700 -0.071 0.000 2.142 15 N HA -0.115 4.625 4.740 0.000 0.000 0.186 15 N C 1.505 176.982 175.510 -0.055 0.000 1.023 15 N CA 1.480 54.496 53.050 -0.058 0.000 0.852 15 N CB -0.337 38.126 38.487 -0.040 0.000 0.998 15 N HN 0.280 nan 8.380 nan 0.000 0.424 16 A N 0.586 123.383 122.820 -0.038 0.000 1.929 16 A HA -0.084 4.236 4.320 0.000 0.000 0.216 16 A C 2.339 179.931 177.584 0.014 0.000 1.176 16 A CA 1.949 53.984 52.037 -0.003 0.000 0.628 16 A CB -1.060 17.952 19.000 0.021 0.000 0.816 16 A HN 0.480 nan 8.150 nan 0.000 0.444 17 T N -1.968 112.574 114.554 -0.020 0.000 2.746 17 T HA -0.159 4.191 4.350 0.000 0.000 0.267 17 T C 1.934 176.479 174.700 -0.259 0.000 1.039 17 T CA 1.439 63.536 62.100 -0.005 0.000 1.142 17 T CB -0.308 68.501 68.868 -0.098 0.000 0.866 17 T HN 0.278 nan 8.240 nan 0.000 0.444 18 R N 1.398 121.735 120.500 -0.272 0.000 2.120 18 R HA 0.059 4.399 4.340 0.000 0.000 0.234 18 R C 2.486 178.511 176.300 -0.459 0.000 1.123 18 R CA 1.145 57.022 56.100 -0.372 0.000 0.975 18 R CB -1.044 29.143 30.300 -0.188 0.000 0.866 18 R HN 0.642 nan 8.270 nan 0.000 0.446 19 V N -4.157 115.592 119.914 -0.275 0.000 3.647 19 V HA 0.185 4.305 4.120 0.000 0.000 0.279 19 V C -0.508 175.570 176.094 -0.027 0.000 1.314 19 V CA -0.622 61.605 62.300 -0.123 0.000 1.125 19 V CB -1.012 30.788 31.823 -0.038 0.000 0.907 19 V HN 0.357 nan 8.190 nan 0.000 0.434 20 Y N -0.101 120.204 120.300 0.008 0.000 2.994 20 Y HA -0.169 4.381 4.550 -0.000 0.000 0.168 20 Y C 0.766 176.573 175.900 -0.154 0.000 1.648 20 Y CA 0.446 58.435 58.100 -0.184 0.000 0.924 20 Y CB -1.871 36.395 38.460 -0.324 0.000 1.415 20 Y HN 0.382 nan 8.280 nan 0.000 0.391 21 K N 0.528 121.008 120.400 0.133 0.000 2.109 21 K HA 0.252 4.572 4.320 0.000 0.000 0.243 21 K C 1.329 178.041 176.600 0.186 0.000 1.006 21 K CA -0.510 55.848 56.287 0.118 0.000 0.917 21 K CB 1.243 33.805 32.500 0.103 0.000 1.081 21 K HN 0.359 nan 8.250 nan 0.000 0.468 22 E N 0.410 120.696 120.200 0.143 0.000 2.076 22 E HA -0.086 4.264 4.350 0.000 0.000 0.190 22 E C -0.037 176.700 176.600 0.228 0.000 0.979 22 E CA 0.810 57.325 56.400 0.193 0.000 0.807 22 E CB 0.366 30.154 29.700 0.147 0.000 0.761 22 E HN 0.626 nan 8.360 nan 0.000 0.454 23 S N -2.976 112.804 115.700 0.133 0.000 2.656 23 S HA 0.585 5.055 4.470 0.000 0.000 0.265 23 S C -0.853 173.739 174.600 -0.014 0.000 1.132 23 S CA -0.714 57.508 58.200 0.036 0.000 0.819 23 S CB 1.585 64.721 63.200 -0.107 0.000 1.119 23 S HN -0.045 nan 8.310 nan 0.000 0.476 24 T N 1.141 115.655 114.554 -0.066 0.000 2.889 24 T HA 0.633 4.983 4.350 0.000 0.000 0.315 24 T C -1.849 172.825 174.700 -0.045 0.000 1.291 24 T CA -0.699 61.377 62.100 -0.041 0.000 1.028 24 T CB 1.570 70.430 68.868 -0.013 0.000 1.235 24 T HN 0.685 nan 8.240 nan 0.000 0.491 25 D N 0.356 120.760 120.400 0.006 0.000 2.432 25 D HA 0.708 5.348 4.640 0.000 0.000 0.258 25 D C -0.707 175.699 176.300 0.177 0.000 1.146 25 D CA -0.256 53.806 54.000 0.102 0.000 1.015 25 D CB 1.363 42.229 40.800 0.110 0.000 1.107 25 D HN 0.386 nan 8.370 nan 0.000 0.529 26 V N 0.306 120.369 119.914 0.247 0.000 2.915 26 V HA 0.290 4.410 4.120 0.000 0.000 0.282 26 V C -2.862 173.121 176.094 -0.185 0.000 1.445 26 V CA -1.707 60.620 62.300 0.045 0.000 0.953 26 V CB 2.165 33.979 31.823 -0.016 0.000 1.140 26 V HN 0.326 nan 8.190 nan 0.000 0.440 27 P HA 0.163 nan 4.420 nan 0.000 0.264 27 P C -0.408 176.735 177.300 -0.263 0.000 1.173 27 P CA 0.726 63.483 63.100 -0.572 0.000 0.761 27 P CB 0.408 31.871 31.700 -0.395 0.000 0.794 28 A N 2.800 125.497 122.820 -0.205 0.000 2.401 28 A HA 0.553 4.873 4.320 0.000 0.000 0.259 28 A C 0.236 177.787 177.584 -0.054 0.000 1.103 28 A CA 0.412 52.401 52.037 -0.080 0.000 0.789 28 A CB -0.224 18.758 19.000 -0.030 0.000 1.035 28 A HN 0.597 nan 8.150 nan 0.000 0.491 29 S N 1.216 116.904 115.700 -0.020 0.000 2.565 29 S HA 0.459 4.929 4.470 0.000 0.000 0.274 29 S C 0.224 174.846 174.600 0.036 0.000 1.144 29 S CA -0.612 57.593 58.200 0.008 0.000 0.849 29 S CB 1.200 64.407 63.200 0.012 0.000 1.103 29 S HN 0.746 nan 8.310 nan 0.000 0.455 30 R N 0.187 120.724 120.500 0.061 0.000 2.091 30 R HA 0.052 4.392 4.340 0.000 0.000 0.238 30 R C 1.773 178.125 176.300 0.088 0.000 1.136 30 R CA 2.094 58.237 56.100 0.072 0.000 0.959 30 R CB -0.589 29.762 30.300 0.084 0.000 0.856 30 R HN 0.689 nan 8.270 nan 0.000 0.437 31 F N 0.975 120.906 119.950 -0.033 0.000 2.163 31 F HA -0.046 4.481 4.527 0.000 0.000 0.297 31 F C 1.731 177.491 175.800 -0.066 0.000 1.094 31 F CA 1.487 59.463 58.000 -0.040 0.000 1.290 31 F CB 0.045 39.023 39.000 -0.036 0.000 1.017 31 F HN -0.074 nan 8.300 nan 0.000 0.483 32 K N 0.098 120.516 120.400 0.030 0.000 2.103 32 K HA -0.201 4.119 4.320 0.000 0.000 0.207 32 K C 1.916 178.379 176.600 -0.228 0.000 1.048 32 K CA 1.857 58.088 56.287 -0.094 0.000 0.930 32 K CB -0.290 32.170 32.500 -0.065 0.000 0.716 32 K HN 0.383 nan 8.250 nan 0.000 0.444 33 E N 0.633 120.719 120.200 -0.190 0.000 2.110 33 E HA -0.178 4.172 4.350 0.000 0.000 0.193 33 E C 1.953 178.403 176.600 -0.250 0.000 0.988 33 E CA 0.826 57.075 56.400 -0.251 0.000 0.804 33 E CB 0.079 29.761 29.700 -0.030 0.000 0.745 33 E HN 0.250 nan 8.360 nan 0.000 0.458 34 E N 0.604 120.659 120.200 -0.241 0.000 2.110 34 E HA -0.165 4.185 4.350 0.000 0.000 0.193 34 E C 2.161 178.563 176.600 -0.330 0.000 0.988 34 E CA 0.654 56.884 56.400 -0.282 0.000 0.804 34 E CB -0.052 29.402 29.700 -0.409 0.000 0.745 34 E HN 0.273 nan 8.360 nan 0.000 0.458 35 I N 0.969 121.297 120.570 -0.404 0.000 2.142 35 I HA -0.241 3.929 4.170 0.000 0.000 0.240 35 I C 2.544 178.518 176.117 -0.239 0.000 1.078 35 I CA 1.071 62.181 61.300 -0.318 0.000 1.343 35 I CB -1.224 36.615 38.000 -0.268 0.000 1.046 35 I HN 0.095 nan 8.210 nan 0.000 0.405 36 L N -0.036 121.003 121.223 -0.306 0.000 2.141 36 L HA -0.142 4.198 4.340 0.000 0.000 0.209 36 L C 2.756 179.527 176.870 -0.165 0.000 1.094 36 L CA 0.799 55.450 54.840 -0.314 0.000 0.763 36 L CB -0.615 41.041 42.059 -0.672 0.000 0.908 36 L HN 0.238 nan 8.230 nan 0.000 0.437 37 R N 1.256 121.670 120.500 -0.144 0.000 2.097 37 R HA -0.200 4.140 4.340 0.000 0.000 0.236 37 R C 2.279 178.599 176.300 0.033 0.000 1.135 37 R CA 1.953 58.074 56.100 0.035 0.000 0.934 37 R CB -0.310 29.996 30.300 0.010 0.000 0.846 37 R HN 0.268 nan 8.270 nan 0.000 0.431 38 I N 0.858 121.416 120.570 -0.020 0.000 2.394 38 I HA -0.224 3.946 4.170 0.000 0.000 0.251 38 I C 2.193 178.342 176.117 0.054 0.000 1.136 38 I CA 0.387 61.692 61.300 0.009 0.000 1.425 38 I CB -0.156 37.829 38.000 -0.025 0.000 1.079 38 I HN 0.273 nan 8.210 nan 0.000 0.425 39 L N 0.927 122.162 121.223 0.021 0.000 2.265 39 L HA -0.091 4.249 4.340 0.000 0.000 0.215 39 L C 2.242 179.220 176.870 0.179 0.000 1.117 39 L CA 1.738 56.626 54.840 0.080 0.000 0.782 39 L CB -0.547 41.495 42.059 -0.030 0.000 0.914 39 L HN 0.169 nan 8.230 nan 0.000 0.441 40 A N -1.496 121.403 122.820 0.131 0.000 2.140 40 A HA 0.032 4.352 4.320 0.000 0.000 0.209 40 A C 2.396 180.041 177.584 0.101 0.000 1.181 40 A CA 0.429 52.549 52.037 0.137 0.000 0.824 40 A CB -0.323 18.782 19.000 0.176 0.000 0.879 40 A HN 0.353 nan 8.150 nan 0.000 0.480 41 R N 0.134 120.690 120.500 0.093 0.000 2.081 41 R HA -0.084 4.256 4.340 0.000 0.000 0.235 41 R C 1.009 177.344 176.300 0.059 0.000 1.131 41 R CA 1.517 57.657 56.100 0.066 0.000 0.960 41 R CB -0.011 30.323 30.300 0.057 0.000 0.856 41 R HN 0.324 nan 8.270 nan 0.000 0.436 42 E N -0.365 119.893 120.200 0.097 0.000 2.479 42 E HA 0.088 4.438 4.350 0.000 0.000 0.193 42 E C -0.023 176.535 176.600 -0.070 0.000 1.049 42 E CA 0.633 57.076 56.400 0.071 0.000 0.870 42 E CB 0.768 30.590 29.700 0.203 0.000 0.944 42 E HN 0.538 nan 8.360 nan 0.000 0.492 43 G N 1.062 109.845 108.800 -0.027 0.000 2.684 43 G HA2 -0.257 3.703 3.960 0.000 0.000 0.229 43 G HA3 -0.257 3.703 3.960 0.000 0.000 0.229 43 G C -0.050 174.642 174.900 -0.346 0.000 0.927 43 G CA -0.094 44.930 45.100 -0.127 0.000 1.147 43 G HN 0.266 nan 8.290 nan 0.000 0.402 44 F N 0.566 120.517 119.950 0.001 0.000 2.897 44 F HA 0.310 4.837 4.527 0.000 0.000 0.364 44 F C 1.320 177.097 175.800 -0.039 0.000 0.940 44 F CA 0.368 58.354 58.000 -0.024 0.000 1.106 44 F CB 0.375 39.354 39.000 -0.034 0.000 1.034 44 F HN 0.644 nan 8.300 nan 0.000 0.583 45 I N -2.668 117.997 120.570 0.159 0.000 2.785 45 I HA 0.452 4.622 4.170 0.000 0.000 0.302 45 I C 0.538 176.728 176.117 0.121 0.000 1.069 45 I CA -0.834 60.536 61.300 0.116 0.000 1.045 45 I CB 2.426 40.501 38.000 0.125 0.000 1.236 45 I HN -0.125 nan 8.210 nan 0.000 0.429 46 K N 2.776 123.259 120.400 0.139 0.000 2.155 46 K HA 0.304 4.624 4.320 0.000 0.000 0.203 46 K C 0.756 177.444 176.600 0.146 0.000 1.052 46 K CA 0.988 57.349 56.287 0.124 0.000 0.948 46 K CB -0.019 32.557 32.500 0.126 0.000 0.728 46 K HN 0.976 nan 8.250 nan 0.000 0.448 47 G N -0.531 108.428 108.800 0.265 0.000 2.315 47 G HA2 0.319 4.279 3.960 0.000 0.000 0.294 47 G HA3 0.319 4.279 3.960 0.000 0.000 0.294 47 G C -2.125 173.079 174.900 0.507 0.000 1.300 47 G CA -0.792 44.487 45.100 0.297 0.000 0.843 47 G HN 0.174 nan 8.290 nan 0.000 0.527 48 Y N -1.375 119.072 120.300 0.245 0.000 2.641 48 Y HA 0.809 5.359 4.550 -0.000 0.000 0.333 48 Y C -1.015 174.982 175.900 0.162 0.000 1.174 48 Y CA -0.654 57.556 58.100 0.184 0.000 1.057 48 Y CB 1.446 39.945 38.460 0.065 0.000 1.322 48 Y HN 1.114 nan 8.280 nan 0.000 0.457 49 E N 0.581 120.892 120.200 0.186 0.000 2.388 49 E HA 0.483 4.833 4.350 0.000 0.000 0.282 49 E C -1.868 174.818 176.600 0.143 0.000 1.026 49 E CA -1.375 55.070 56.400 0.075 0.000 0.820 49 E CB 1.213 30.951 29.700 0.063 0.000 1.226 49 E HN 0.615 nan 8.360 nan 0.000 0.432 50 R N 0.800 121.369 120.500 0.114 0.000 2.458 50 R HA 0.348 4.688 4.340 0.000 0.000 0.303 50 R C -0.573 175.786 176.300 0.099 0.000 1.013 50 R CA 0.052 56.219 56.100 0.111 0.000 1.026 50 R CB 0.502 30.854 30.300 0.087 0.000 0.948 50 R HN 0.363 nan 8.270 nan 0.000 0.417 51 V N 2.359 122.340 119.914 0.111 0.000 2.735 51 V HA 0.240 4.360 4.120 0.000 0.000 0.310 51 V C -0.238 175.918 176.094 0.104 0.000 1.061 51 V CA -1.018 61.337 62.300 0.092 0.000 0.913 51 V CB 2.312 34.177 31.823 0.071 0.000 1.005 51 V HN 0.669 nan 8.190 nan 0.000 0.428 52 D N 2.048 122.488 120.400 0.066 0.000 2.283 52 D HA 0.557 5.197 4.640 0.000 0.000 0.248 52 D C -0.816 175.485 176.300 0.001 0.000 1.072 52 D CA -0.022 54.015 54.000 0.062 0.000 0.929 52 D CB 1.783 42.610 40.800 0.044 0.000 1.182 52 D HN 0.256 nan 8.370 nan 0.000 0.433 53 V N 3.549 123.463 119.914 -0.001 0.000 2.558 53 V HA 0.190 4.310 4.120 0.000 0.000 0.261 53 V C -0.911 175.165 176.094 -0.030 0.000 0.958 53 V CA -0.744 61.489 62.300 -0.112 0.000 0.852 53 V CB 1.025 32.590 31.823 -0.430 0.000 1.067 53 V HN 0.766 nan 8.190 nan 0.000 0.468 54 D N 3.253 123.644 120.400 -0.016 0.000 2.723 54 D HA -0.180 4.460 4.640 0.000 0.000 0.236 54 D C 1.347 177.664 176.300 0.028 0.000 1.138 54 D CA 1.871 55.874 54.000 0.004 0.000 0.676 54 D CB -1.104 39.693 40.800 -0.004 0.000 1.069 54 D HN 1.372 nan 8.370 nan 0.000 0.430 55 G N -0.604 108.219 108.800 0.039 0.000 2.159 55 G HA2 -0.349 3.611 3.960 0.000 0.000 0.256 55 G HA3 -0.349 3.611 3.960 0.000 0.000 0.256 55 G C 0.143 175.089 174.900 0.076 0.000 0.977 55 G CA 0.543 45.673 45.100 0.049 0.000 0.652 55 G HN 0.480 nan 8.290 nan 0.000 0.531 56 K N 1.017 121.490 120.400 0.121 0.000 2.265 56 K HA 0.480 4.800 4.320 0.000 0.000 0.267 56 K C -2.844 173.930 176.600 0.290 0.000 0.994 56 K CA -2.107 54.303 56.287 0.204 0.000 0.860 56 K CB 2.241 34.940 32.500 0.332 0.000 1.099 56 K HN -0.039 nan 8.250 nan 0.000 0.448 57 P HA 0.043 nan 4.420 nan 0.000 0.271 57 P C -1.257 176.090 177.300 0.079 0.000 1.233 57 P CA 0.305 63.476 63.100 0.118 0.000 0.764 57 P CB 0.244 31.959 31.700 0.025 0.000 0.825 58 Y N 1.857 122.166 120.300 0.014 0.000 2.790 58 Y HA 0.620 5.170 4.550 -0.000 0.000 0.323 58 Y C -0.161 175.748 175.900 0.016 0.000 1.230 58 Y CA -0.895 57.209 58.100 0.007 0.000 1.121 58 Y CB 1.456 39.914 38.460 -0.003 0.000 1.328 58 Y HN 0.039 nan 8.280 nan 0.000 0.514 59 L N 2.247 123.578 121.223 0.179 0.000 2.491 59 L HA 0.464 4.804 4.340 0.000 0.000 0.267 59 L C -0.816 176.083 176.870 0.049 0.000 0.971 59 L CA -0.858 54.048 54.840 0.110 0.000 0.857 59 L CB 1.504 43.598 42.059 0.059 0.000 1.226 59 L HN 0.387 nan 8.230 nan 0.000 0.408 60 R N 2.698 123.192 120.500 -0.009 0.000 2.291 60 R HA 0.231 4.571 4.340 0.000 0.000 0.333 60 R C -0.656 175.440 176.300 -0.339 0.000 1.082 60 R CA -0.278 55.674 56.100 -0.247 0.000 0.948 60 R CB 0.891 30.951 30.300 -0.401 0.000 1.009 60 R HN 0.279 nan 8.270 nan 0.000 0.460 61 V N 6.582 126.348 119.914 -0.247 0.000 2.304 61 V HA 0.112 4.232 4.120 0.000 0.000 0.262 61 V C -0.217 175.785 176.094 -0.153 0.000 1.061 61 V CA -0.699 61.525 62.300 -0.127 0.000 0.872 61 V CB -0.243 31.541 31.823 -0.064 0.000 1.077 61 V HN 0.476 nan 8.190 nan 0.000 0.480 62 Y N 4.892 125.251 120.300 0.099 0.000 2.650 62 Y HA 0.255 4.805 4.550 0.000 0.000 0.342 62 Y C 0.765 176.708 175.900 0.072 0.000 1.110 62 Y CA -0.241 57.912 58.100 0.089 0.000 1.438 62 Y CB -0.185 38.325 38.460 0.083 0.000 1.181 62 Y HN 0.453 nan 8.280 nan 0.000 0.526 63 L N 3.698 125.028 121.223 0.179 0.000 2.476 63 L HA 0.279 4.619 4.340 0.000 0.000 0.255 63 L C 0.323 177.184 176.870 -0.014 0.000 1.218 63 L CA -0.378 54.479 54.840 0.029 0.000 0.819 63 L CB 0.464 42.517 42.059 -0.010 0.000 1.119 63 L HN 0.539 nan 8.230 nan 0.000 0.485 64 K N -0.012 120.210 120.400 -0.296 0.000 2.426 64 K HA 0.570 4.890 4.320 0.000 0.000 0.251 64 K C -1.871 174.421 176.600 -0.514 0.000 0.941 64 K CA -0.602 55.567 56.287 -0.196 0.000 0.808 64 K CB 1.825 34.289 32.500 -0.061 0.000 1.265 64 K HN 0.348 nan 8.250 nan 0.000 0.432 65 Y N -0.751 119.606 120.300 0.094 0.000 2.655 65 Y HA 0.427 4.977 4.550 -0.000 0.000 0.336 65 Y C 0.567 176.508 175.900 0.068 0.000 1.154 65 Y CA -0.873 57.289 58.100 0.105 0.000 1.055 65 Y CB 1.881 40.419 38.460 0.130 0.000 1.295 65 Y HN 0.735 nan 8.280 nan 0.000 0.465 66 G N 0.656 109.599 108.800 0.238 0.000 2.543 66 G HA2 0.563 4.523 3.960 0.000 0.000 0.290 66 G HA3 0.563 4.523 3.960 0.000 0.000 0.290 66 G C -2.543 172.411 174.900 0.091 0.000 1.310 66 G CA -1.315 43.866 45.100 0.135 0.000 1.025 66 G HN 0.374 nan 8.290 nan 0.000 0.502 67 P HA 0.242 nan 4.420 nan 0.000 0.276 67 P C -0.198 177.099 177.300 -0.005 0.000 1.261 67 P CA -0.648 62.465 63.100 0.021 0.000 0.800 67 P CB 1.021 32.733 31.700 0.021 0.000 1.066 68 R N 0.812 121.296 120.500 -0.026 0.000 2.694 68 R HA 0.156 4.496 4.340 0.000 0.000 0.268 68 R C 0.073 176.356 176.300 -0.028 0.000 1.061 68 R CA -0.101 55.970 56.100 -0.049 0.000 1.133 68 R CB 0.361 30.629 30.300 -0.052 0.000 1.020 68 R HN 0.396 nan 8.270 nan 0.000 0.475 69 R N 2.012 122.492 120.500 -0.034 0.000 2.670 69 R HA 0.240 4.580 4.340 0.000 0.000 0.289 69 R C -0.234 176.057 176.300 -0.015 0.000 0.965 69 R CA -0.852 55.240 56.100 -0.014 0.000 0.899 69 R CB 1.786 32.083 30.300 -0.004 0.000 1.173 69 R HN 0.659 nan 8.270 nan 0.000 0.456 70 Q N 0.203 120.000 119.800 -0.006 0.000 2.225 70 Q HA 0.455 4.795 4.340 0.000 0.000 0.177 70 Q C 0.539 176.539 176.000 -0.001 0.000 1.073 70 Q CA 0.002 55.802 55.803 -0.005 0.000 1.134 70 Q CB 0.317 29.055 28.738 -0.001 0.000 1.210 70 Q HN 0.795 nan 8.270 nan 0.000 0.599 71 G N 0.411 109.211 108.800 0.000 0.000 2.888 71 G HA2 -0.180 3.780 3.960 0.000 0.000 0.441 71 G HA3 -0.180 3.780 3.960 0.000 0.000 0.441 71 G C -2.447 172.454 174.900 0.002 0.000 1.461 71 G CA -0.897 44.205 45.100 0.003 0.000 0.897 71 G HN 0.436 nan 8.290 nan 0.000 0.547 72 P HA 0.337 nan 4.420 nan 0.000 0.262 72 P C 0.098 177.400 177.300 0.004 0.000 1.182 72 P CA 1.260 64.363 63.100 0.004 0.000 0.761 72 P CB 0.450 32.155 31.700 0.007 0.000 0.795 73 D N 3.211 123.612 120.400 0.001 0.000 3.908 73 D HA -0.106 4.534 4.640 0.000 0.000 0.237 73 D C -1.932 174.364 176.300 -0.006 0.000 1.091 73 D CA -0.173 53.827 54.000 0.001 0.000 1.147 73 D CB -0.312 40.494 40.800 0.011 0.000 0.857 73 D HN 0.261 nan 8.370 nan 0.000 0.410 74 P HA 0.014 nan 4.420 nan 0.000 0.244 74 P C -0.259 177.001 177.300 -0.066 0.000 1.723 74 P CA -0.104 62.973 63.100 -0.038 0.000 1.110 74 P CB -0.091 31.581 31.700 -0.047 0.000 1.972 75 R N 3.413 123.891 120.500 -0.038 0.000 2.248 75 R HA 0.289 4.629 4.340 0.000 0.000 0.328 75 R C -1.968 174.288 176.300 -0.075 0.000 1.067 75 R CA -2.173 53.900 56.100 -0.045 0.000 0.924 75 R CB -0.400 29.935 30.300 0.059 0.000 1.013 75 R HN 0.349 nan 8.270 nan 0.000 0.454 76 P HA 0.030 nan 4.420 nan 0.000 0.272 76 P C -0.178 177.151 177.300 0.048 0.000 1.223 76 P CA -0.296 62.706 63.100 -0.162 0.000 0.784 76 P CB 0.686 32.148 31.700 -0.396 0.000 0.923 77 E N 1.521 121.776 120.200 0.093 0.000 2.383 77 E HA 0.026 4.376 4.350 0.000 0.000 0.264 77 E C -0.274 176.446 176.600 0.201 0.000 1.050 77 E CA 0.010 56.487 56.400 0.129 0.000 0.896 77 E CB 0.272 30.045 29.700 0.121 0.000 0.982 77 E HN 0.188 nan 8.360 nan 0.000 0.424 78 Q N 3.310 123.160 119.800 0.083 0.000 2.296 78 Q HA 0.132 4.472 4.340 0.000 0.000 0.257 78 Q C 0.556 176.605 176.000 0.082 0.000 0.942 78 Q CA -0.208 55.629 55.803 0.056 0.000 0.939 78 Q CB 1.727 30.390 28.738 -0.124 0.000 1.198 78 Q HN 0.522 nan 8.270 nan 0.000 0.429 79 V N 2.966 122.928 119.914 0.081 0.000 2.626 79 V HA -0.164 3.956 4.120 0.000 0.000 0.252 79 V C 0.854 177.100 176.094 0.254 0.000 1.067 79 V CA 1.273 63.646 62.300 0.121 0.000 1.081 79 V CB -0.010 31.824 31.823 0.018 0.000 0.686 79 V HN 0.543 nan 8.190 nan 0.000 0.468 80 I N -0.524 120.124 120.570 0.131 0.000 2.395 80 I HA 0.288 4.458 4.170 0.000 0.000 0.282 80 I C 1.054 177.147 176.117 -0.039 0.000 1.107 80 I CA -0.142 61.204 61.300 0.076 0.000 1.210 80 I CB 0.468 38.423 38.000 -0.076 0.000 1.456 80 I HN 0.035 nan 8.210 nan 0.000 0.504 81 H N 2.043 121.046 119.070 -0.112 0.000 2.387 81 H HA -0.079 4.477 4.556 0.000 0.000 0.299 81 H C 0.328 175.383 175.328 -0.454 0.000 1.099 81 H CA 1.765 57.679 56.048 -0.223 0.000 1.315 81 H CB -0.016 29.650 29.762 -0.160 0.000 1.380 81 H HN 0.652 nan 8.280 nan 0.000 0.513 82 H N -1.765 116.874 119.070 -0.718 0.000 3.094 82 H HA 0.440 4.996 4.556 -0.000 0.000 0.346 82 H C -1.772 173.184 175.328 -0.620 0.000 1.238 82 H CA -0.891 54.671 56.048 -0.809 0.000 1.209 82 H CB 1.025 29.986 29.762 -1.335 0.000 1.911 82 H HN 0.104 nan 8.280 nan 0.000 0.540 83 I N 4.208 124.062 120.570 -1.194 0.000 2.680 83 I HA 0.562 4.732 4.170 0.000 0.000 0.291 83 I C -1.928 173.739 176.117 -0.750 0.000 1.244 83 I CA -0.516 60.288 61.300 -0.825 0.000 1.042 83 I CB 1.328 39.045 38.000 -0.470 0.000 1.277 83 I HN 0.827 nan 8.210 nan 0.000 0.423 84 R N 6.250 126.477 120.500 -0.455 0.000 2.604 84 R HA 0.386 4.726 4.340 0.000 0.000 0.261 84 R C -1.637 174.617 176.300 -0.077 0.000 1.080 84 R CA -0.821 55.164 56.100 -0.191 0.000 0.917 84 R CB 2.035 32.325 30.300 -0.017 0.000 1.252 84 R HN 0.805 nan 8.270 nan 0.000 0.456 85 R N 3.927 124.399 120.500 -0.047 0.000 2.490 85 R HA 0.214 4.554 4.340 0.000 0.000 0.280 85 R C 0.417 176.713 176.300 -0.006 0.000 1.077 85 R CA -0.264 55.820 56.100 -0.027 0.000 1.065 85 R CB 0.632 30.915 30.300 -0.029 0.000 1.003 85 R HN 0.540 nan 8.270 nan 0.000 0.470 86 I N 1.031 121.597 120.570 -0.008 0.000 3.132 86 I HA -0.012 4.158 4.170 0.000 0.000 0.255 86 I C 0.846 176.938 176.117 -0.042 0.000 1.118 86 I CA 0.625 61.919 61.300 -0.010 0.000 1.463 86 I CB -0.757 37.243 38.000 -0.000 0.000 1.356 86 I HN 0.513 nan 8.210 nan 0.000 0.463 87 S N 3.300 118.962 115.700 -0.063 0.000 3.024 87 S HA 0.100 4.570 4.470 0.000 0.000 0.316 87 S C 0.309 174.851 174.600 -0.097 0.000 1.197 87 S CA -0.223 57.907 58.200 -0.116 0.000 1.097 87 S CB -0.750 62.355 63.200 -0.159 0.000 1.471 87 S HN 0.096 nan 8.310 nan 0.000 0.543 88 K N 4.488 124.839 120.400 -0.082 0.000 2.107 88 K HA 0.268 4.588 4.320 0.000 0.000 0.251 88 K C -1.406 175.150 176.600 -0.073 0.000 1.012 88 K CA -2.023 54.225 56.287 -0.064 0.000 0.920 88 K CB 0.314 32.787 32.500 -0.046 0.000 1.033 88 K HN 0.270 nan 8.250 nan 0.000 0.478 89 P HA -0.151 nan 4.420 nan 0.000 0.220 89 P C 1.028 178.303 177.300 -0.043 0.000 1.148 89 P CA 1.270 64.338 63.100 -0.053 0.000 0.803 89 P CB 0.125 31.797 31.700 -0.045 0.000 0.782 90 G N -0.044 108.733 108.800 -0.039 0.000 2.394 90 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 90 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 90 G C 1.010 175.890 174.900 -0.035 0.000 1.176 90 G CA -0.037 45.045 45.100 -0.030 0.000 0.786 90 G HN 0.266 nan 8.290 nan 0.000 0.533 91 R N 0.773 121.243 120.500 -0.051 0.000 2.310 91 R HA 0.263 4.603 4.340 0.000 0.000 0.316 91 R C -0.550 175.675 176.300 -0.124 0.000 1.004 91 R CA -0.797 55.264 56.100 -0.065 0.000 0.900 91 R CB 0.484 30.752 30.300 -0.055 0.000 1.152 91 R HN -0.055 nan 8.270 nan 0.000 0.513 92 R N 3.399 123.811 120.500 -0.147 0.000 2.345 92 R HA 0.134 4.474 4.340 0.000 0.000 0.331 92 R C -0.416 175.534 176.300 -0.584 0.000 1.067 92 R CA -0.283 55.608 56.100 -0.348 0.000 0.962 92 R CB 0.538 30.733 30.300 -0.175 0.000 0.987 92 R HN 0.275 nan 8.270 nan 0.000 0.451 93 V N 5.668 125.230 119.914 -0.586 0.000 2.406 93 V HA 0.239 4.359 4.120 0.000 0.000 0.272 93 V C -0.511 175.222 176.094 -0.601 0.000 1.043 93 V CA -0.407 61.632 62.300 -0.435 0.000 0.915 93 V CB 0.162 31.861 31.823 -0.207 0.000 0.988 93 V HN 0.480 nan 8.190 nan 0.000 0.466 94 Y N 3.721 124.024 120.300 0.004 0.000 2.391 94 Y HA 0.693 5.243 4.550 -0.000 0.000 0.341 94 Y C -0.024 175.880 175.900 0.007 0.000 0.965 94 Y CA -1.120 56.984 58.100 0.006 0.000 1.067 94 Y CB 2.173 40.635 38.460 0.002 0.000 1.199 94 Y HN 0.516 nan 8.280 nan 0.000 0.450 95 V N -0.273 119.733 119.914 0.153 0.000 2.823 95 V HA 1.043 5.163 4.120 0.000 0.000 0.312 95 V C 0.215 176.355 176.094 0.075 0.000 1.072 95 V CA -0.853 61.499 62.300 0.088 0.000 0.937 95 V CB 1.500 33.355 31.823 0.053 0.000 1.013 95 V HN 0.892 nan 8.190 nan 0.000 0.430 96 G N 0.545 109.377 108.800 0.052 0.000 2.621 96 G HA2 0.405 4.365 3.960 0.000 0.000 0.271 96 G HA3 0.405 4.365 3.960 0.000 0.000 0.271 96 G C 0.781 175.701 174.900 0.033 0.000 1.236 96 G CA 0.093 45.216 45.100 0.038 0.000 0.958 96 G HN 1.328 nan 8.290 nan 0.000 0.512 97 V N -0.212 119.718 119.914 0.026 0.000 2.261 97 V HA -0.023 4.097 4.120 0.000 0.000 0.246 97 V C 2.069 178.174 176.094 0.019 0.000 1.047 97 V CA 1.901 64.215 62.300 0.022 0.000 1.015 97 V CB -0.458 31.376 31.823 0.018 0.000 0.642 97 V HN 0.629 nan 8.190 nan 0.000 0.446 98 K N 0.192 120.602 120.400 0.016 0.000 2.968 98 K HA 0.130 4.450 4.320 0.000 0.000 0.249 98 K C 0.678 177.285 176.600 0.012 0.000 1.062 98 K CA 0.307 56.601 56.287 0.012 0.000 1.215 98 K CB -0.086 32.420 32.500 0.009 0.000 1.097 98 K HN 0.671 nan 8.250 nan 0.000 0.462 99 E N -0.140 120.069 120.200 0.016 0.000 2.603 99 E HA 0.131 4.481 4.350 0.000 0.000 0.218 99 E C -0.097 176.513 176.600 0.015 0.000 0.878 99 E CA -0.184 56.225 56.400 0.015 0.000 1.348 99 E CB 0.597 30.310 29.700 0.021 0.000 1.318 99 E HN 0.181 nan 8.360 nan 0.000 0.673 100 I N 4.707 125.288 120.570 0.018 0.000 2.828 100 I HA -0.012 4.158 4.170 0.000 0.000 0.292 100 I C -2.066 174.057 176.117 0.011 0.000 1.206 100 I CA -1.242 60.069 61.300 0.018 0.000 1.420 100 I CB -0.306 37.707 38.000 0.021 0.000 1.368 100 I HN -0.183 nan 8.210 nan 0.000 0.556 101 P HA 0.184 nan 4.420 nan 0.000 0.272 101 P C -0.981 176.317 177.300 -0.003 0.000 1.230 101 P CA -0.368 62.731 63.100 -0.001 0.000 0.788 101 P CB 0.519 32.219 31.700 -0.000 0.000 0.949 102 R N 0.950 121.440 120.500 -0.017 0.000 2.247 102 R HA 0.336 4.676 4.340 0.000 0.000 0.329 102 R C -0.869 175.403 176.300 -0.045 0.000 1.014 102 R CA -0.623 55.464 56.100 -0.021 0.000 0.907 102 R CB 0.252 30.537 30.300 -0.024 0.000 1.146 102 R HN 0.171 nan 8.270 nan 0.000 0.499 103 V N 4.195 124.089 119.914 -0.033 0.000 2.434 103 V HA -0.013 4.107 4.120 0.000 0.000 0.281 103 V C 1.196 177.205 176.094 -0.142 0.000 1.005 103 V CA 0.050 62.306 62.300 -0.072 0.000 1.089 103 V CB -0.199 31.634 31.823 0.017 0.000 0.978 103 V HN 0.837 nan 8.190 nan 0.000 0.474 104 R N 4.613 124.954 120.500 -0.264 0.000 3.158 104 R HA -0.206 4.134 4.340 0.000 0.000 0.244 104 R C 0.379 176.586 176.300 -0.155 0.000 0.900 104 R CA 0.302 56.222 56.100 -0.299 0.000 0.618 104 R CB -0.900 29.099 30.300 -0.501 0.000 1.061 104 R HN 0.764 nan 8.270 nan 0.000 0.471 105 R N -1.116 119.319 120.500 -0.108 0.000 3.205 105 R HA -0.216 4.124 4.340 0.000 0.000 0.249 105 R C 1.149 177.426 176.300 -0.039 0.000 0.937 105 R CA 1.501 57.562 56.100 -0.064 0.000 0.641 105 R CB -2.225 28.037 30.300 -0.062 0.000 1.114 105 R HN 1.107 nan 8.270 nan 0.000 0.451 106 G N -0.649 108.135 108.800 -0.025 0.000 2.353 106 G HA2 -0.409 3.551 3.960 0.000 0.000 0.258 106 G HA3 -0.409 3.551 3.960 0.000 0.000 0.258 106 G C 1.033 175.946 174.900 0.021 0.000 1.013 106 G CA 0.441 45.542 45.100 0.001 0.000 0.622 106 G HN 0.407 nan 8.290 nan 0.000 0.535 107 L N 1.135 122.363 121.223 0.009 0.000 2.450 107 L HA 0.254 4.594 4.340 0.000 0.000 0.224 107 L C 1.895 178.836 176.870 0.119 0.000 1.149 107 L CA 0.916 55.781 54.840 0.041 0.000 0.816 107 L CB -0.604 41.463 42.059 0.013 0.000 0.932 107 L HN 0.519 nan 8.230 nan 0.000 0.449 108 G N -0.772 108.097 108.800 0.114 0.000 2.932 108 G HA2 0.623 4.583 3.960 0.000 0.000 0.283 108 G HA3 0.623 4.583 3.960 0.000 0.000 0.283 108 G C -1.382 173.626 174.900 0.179 0.000 1.336 108 G CA -0.441 44.791 45.100 0.220 0.000 1.056 108 G HN -0.064 nan 8.290 nan 0.000 0.522 109 I N -0.851 119.837 120.570 0.196 0.000 2.730 109 I HA 0.698 4.868 4.170 0.000 0.000 0.298 109 I C -0.704 175.461 176.117 0.080 0.000 1.089 109 I CA -1.382 59.997 61.300 0.132 0.000 1.041 109 I CB 2.243 40.343 38.000 0.167 0.000 1.235 109 I HN 0.604 nan 8.210 nan 0.000 0.423 110 A N 8.540 131.392 122.820 0.054 0.000 2.536 110 A HA 0.544 4.864 4.320 0.000 0.000 0.329 110 A C -0.498 177.099 177.584 0.021 0.000 1.321 110 A CA -0.518 51.541 52.037 0.036 0.000 0.804 110 A CB -0.085 18.937 19.000 0.036 0.000 1.126 110 A HN 0.632 nan 8.150 nan 0.000 0.480 111 I N 3.172 123.741 120.570 -0.001 0.000 2.598 111 I HA 0.268 4.438 4.170 0.000 0.000 0.284 111 I C -0.166 175.959 176.117 0.013 0.000 1.140 111 I CA 0.214 61.506 61.300 -0.013 0.000 1.420 111 I CB 0.369 38.335 38.000 -0.057 0.000 1.387 111 I HN 0.644 nan 8.210 nan 0.000 0.553 112 L N 3.386 124.625 121.223 0.027 0.000 2.465 112 L HA 0.566 4.906 4.340 0.000 0.000 0.257 112 L C -0.396 176.529 176.870 0.092 0.000 0.988 112 L CA -0.606 54.274 54.840 0.067 0.000 0.827 112 L CB 1.967 44.061 42.059 0.059 0.000 1.397 112 L HN 0.327 nan 8.230 nan 0.000 0.410 113 S N 1.037 116.832 115.700 0.159 0.000 2.409 113 S HA 0.505 4.975 4.470 0.000 0.000 0.308 113 S C 0.291 174.972 174.600 0.135 0.000 1.080 113 S CA 0.083 58.399 58.200 0.192 0.000 1.081 113 S CB -0.599 62.790 63.200 0.314 0.000 1.009 113 S HN 1.034 nan 8.310 nan 0.000 0.502 114 T N 2.194 116.805 114.554 0.095 0.000 2.828 114 T HA 0.215 4.565 4.350 0.000 0.000 0.290 114 T C 1.390 176.130 174.700 0.066 0.000 1.019 114 T CA -0.189 61.954 62.100 0.071 0.000 1.031 114 T CB 0.912 69.809 68.868 0.049 0.000 1.001 114 T HN 0.628 nan 8.240 nan 0.000 0.531 115 S N -0.395 115.332 115.700 0.046 0.000 2.660 115 S HA 0.111 4.581 4.470 0.000 0.000 0.228 115 S C 1.095 175.712 174.600 0.029 0.000 0.966 115 S CA -0.110 58.109 58.200 0.031 0.000 0.940 115 S CB -0.269 62.939 63.200 0.013 0.000 0.773 115 S HN 0.649 nan 8.310 nan 0.000 0.535 116 K N 0.349 120.769 120.400 0.034 0.000 2.520 116 K HA 0.384 4.704 4.320 0.000 0.000 0.206 116 K C 0.695 177.314 176.600 0.031 0.000 1.122 116 K CA 0.509 56.812 56.287 0.028 0.000 1.045 116 K CB 0.981 33.494 32.500 0.022 0.000 0.932 116 K HN 0.504 nan 8.250 nan 0.000 0.571 117 G N -0.156 108.669 108.800 0.042 0.000 2.384 117 G HA2 0.016 3.976 3.960 0.000 0.000 0.150 117 G HA3 0.016 3.976 3.960 0.000 0.000 0.150 117 G C -1.722 173.204 174.900 0.044 0.000 1.269 117 G CA -0.353 44.771 45.100 0.040 0.000 1.094 117 G HN -0.114 nan 8.290 nan 0.000 0.467 118 V N 1.122 121.044 119.914 0.013 0.000 2.623 118 V HA 0.792 4.912 4.120 0.000 0.000 0.304 118 V C -0.191 175.896 176.094 -0.011 0.000 1.054 118 V CA -0.431 61.862 62.300 -0.010 0.000 0.882 118 V CB 1.281 33.048 31.823 -0.095 0.000 1.002 118 V HN 0.759 nan 8.190 nan 0.000 0.424 119 L N 2.611 123.835 121.223 0.001 0.000 2.409 119 L HA 0.721 5.061 4.340 0.000 0.000 0.255 119 L C 0.431 177.308 176.870 0.012 0.000 1.027 119 L CA -0.709 54.136 54.840 0.008 0.000 0.834 119 L CB 2.803 44.873 42.059 0.018 0.000 1.426 119 L HN 0.769 nan 8.230 nan 0.000 0.411 120 T N -3.888 110.677 114.554 0.019 0.000 2.770 120 T HA 0.096 4.446 4.350 0.000 0.000 0.281 120 T C 0.835 175.553 174.700 0.030 0.000 0.981 120 T CA -0.063 62.054 62.100 0.028 0.000 0.955 120 T CB 0.819 69.713 68.868 0.043 0.000 1.060 120 T HN 0.766 nan 8.240 nan 0.000 0.531 121 D N 0.892 121.313 120.400 0.035 0.000 2.092 121 D HA -0.210 4.430 4.640 0.000 0.000 0.193 121 D C 1.951 178.268 176.300 0.027 0.000 0.994 121 D CA 1.327 55.346 54.000 0.031 0.000 0.828 121 D CB -0.378 40.441 40.800 0.032 0.000 0.963 121 D HN 0.653 nan 8.370 nan 0.000 0.450 122 R N 0.599 121.117 120.500 0.029 0.000 2.075 122 R HA -0.014 4.326 4.340 0.000 0.000 0.232 122 R C 2.597 178.910 176.300 0.022 0.000 1.126 122 R CA 1.211 57.325 56.100 0.024 0.000 0.963 122 R CB -0.176 30.139 30.300 0.026 0.000 0.858 122 R HN 0.389 nan 8.270 nan 0.000 0.435 123 E N 0.737 120.952 120.200 0.025 0.000 2.072 123 E HA -0.149 4.201 4.350 0.000 0.000 0.191 123 E C 2.044 178.656 176.600 0.021 0.000 0.985 123 E CA 1.127 57.540 56.400 0.022 0.000 0.801 123 E CB -0.089 29.624 29.700 0.023 0.000 0.750 123 E HN 0.347 nan 8.360 nan 0.000 0.452 124 A N 1.445 124.279 122.820 0.023 0.000 1.969 124 A HA -0.170 4.150 4.320 0.000 0.000 0.218 124 A C 2.082 179.678 177.584 0.021 0.000 1.169 124 A CA 1.169 53.220 52.037 0.024 0.000 0.635 124 A CB -0.365 18.652 19.000 0.029 0.000 0.810 124 A HN 0.052 nan 8.150 nan 0.000 0.445 125 R N -0.198 120.314 120.500 0.020 0.000 2.090 125 R HA -0.103 4.237 4.340 0.000 0.000 0.228 125 R C 2.221 178.530 176.300 0.015 0.000 1.110 125 R CA 1.656 57.766 56.100 0.017 0.000 0.973 125 R CB -0.198 30.111 30.300 0.015 0.000 0.869 125 R HN 0.563 nan 8.270 nan 0.000 0.440 126 K N 0.202 120.610 120.400 0.015 0.000 2.001 126 K HA -0.086 4.234 4.320 0.000 0.000 0.208 126 K C 1.827 178.434 176.600 0.013 0.000 1.048 126 K CA 0.950 57.244 56.287 0.013 0.000 0.932 126 K CB 0.043 32.551 32.500 0.013 0.000 0.715 126 K HN 0.130 nan 8.250 nan 0.000 0.437 127 L N 0.724 121.955 121.223 0.014 0.000 2.362 127 L HA -0.006 4.334 4.340 0.000 0.000 0.219 127 L C 0.951 177.829 176.870 0.013 0.000 1.134 127 L CA 1.704 56.552 54.840 0.014 0.000 0.807 127 L CB -1.416 40.652 42.059 0.015 0.000 0.927 127 L HN 0.655 nan 8.230 nan 0.000 0.447 128 G N 1.030 109.838 108.800 0.014 0.000 2.353 128 G HA2 -0.156 3.804 3.960 0.000 0.000 0.294 128 G HA3 -0.156 3.804 3.960 0.000 0.000 0.294 128 G C 0.019 174.928 174.900 0.015 0.000 1.077 128 G CA 0.414 45.522 45.100 0.014 0.000 1.098 128 G HN 0.410 nan 8.290 nan 0.000 0.511 129 V N -2.017 117.908 119.914 0.019 0.000 3.049 129 V HA 1.034 5.154 4.120 0.000 0.000 0.309 129 V C 0.555 176.666 176.094 0.029 0.000 1.148 129 V CA -0.233 62.080 62.300 0.022 0.000 0.990 129 V CB 1.867 33.703 31.823 0.023 0.000 1.039 129 V HN 1.457 nan 8.190 nan 0.000 0.430 130 G N -0.050 108.769 108.800 0.032 0.000 2.509 130 G HA2 0.943 4.903 3.960 0.000 0.000 0.328 130 G HA3 0.943 4.903 3.960 0.000 0.000 0.328 130 G C -0.146 174.790 174.900 0.060 0.000 1.194 130 G CA -0.454 44.672 45.100 0.045 0.000 0.967 130 G HN 1.824 nan 8.290 nan 0.000 0.488 131 G N -1.332 107.520 108.800 0.088 0.000 2.356 131 G HA2 0.417 4.377 3.960 0.000 0.000 0.294 131 G HA3 0.417 4.377 3.960 0.000 0.000 0.294 131 G C -1.199 173.807 174.900 0.177 0.000 1.423 131 G CA -0.740 44.435 45.100 0.125 0.000 0.806 131 G HN 0.700 nan 8.290 nan 0.000 0.527 132 E N 0.178 120.524 120.200 0.243 0.000 2.406 132 E HA 0.116 4.466 4.350 0.000 0.000 0.258 132 E C -0.020 176.625 176.600 0.076 0.000 1.043 132 E CA -0.387 56.122 56.400 0.182 0.000 0.929 132 E CB 0.468 30.292 29.700 0.207 0.000 0.969 132 E HN 0.434 nan 8.360 nan 0.000 0.462 133 L N 7.461 128.693 121.223 0.014 0.000 2.536 133 L HA -0.012 4.328 4.340 0.000 0.000 0.282 133 L C 1.014 177.888 176.870 0.007 0.000 1.147 133 L CA -0.592 54.258 54.840 0.015 0.000 0.936 133 L CB 0.208 42.268 42.059 0.001 0.000 1.279 133 L HN 0.805 nan 8.230 nan 0.000 0.461 134 I N 3.867 124.466 120.570 0.050 0.000 2.179 134 I HA -0.173 3.997 4.170 0.000 0.000 0.242 134 I C 1.154 177.285 176.117 0.024 0.000 1.088 134 I CA 1.163 62.503 61.300 0.066 0.000 1.357 134 I CB -0.989 37.104 38.000 0.154 0.000 1.051 134 I HN 0.821 nan 8.210 nan 0.000 0.409 135 C N -0.996 118.311 119.300 0.013 0.000 3.271 135 C HA 0.648 5.108 4.460 0.000 0.000 0.353 135 C C -1.521 173.471 174.990 0.003 0.000 1.510 135 C CA -0.973 58.042 59.018 -0.005 0.000 1.149 135 C CB 1.328 29.046 27.740 -0.037 0.000 1.713 135 C HN 0.446 nan 8.230 nan 0.000 0.421 136 E N -0.038 120.162 120.200 0.001 0.000 2.413 136 E HA 0.834 5.184 4.350 0.000 0.000 0.277 136 E C -1.516 175.082 176.600 -0.003 0.000 0.958 136 E CA -0.737 55.692 56.400 0.048 0.000 0.779 136 E CB 1.467 31.256 29.700 0.149 0.000 1.278 136 E HN 1.150 nan 8.360 nan 0.000 0.456 137 V N 1.459 121.388 119.914 0.025 0.000 2.932 137 V HA 0.825 4.945 4.120 0.000 0.000 0.307 137 V C -1.081 175.095 176.094 0.136 0.000 1.147 137 V CA -0.565 61.627 62.300 -0.179 0.000 0.951 137 V CB 1.368 32.806 31.823 -0.642 0.000 1.031 137 V HN 0.853 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.291 121.300 -0.016 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.444 57.345 0.165 0.000 1.226 138 W CB 0.000 29.529 29.460 0.116 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535