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 2uuc_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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 L N 3.423 124.643 121.223 -0.004 0.000 2.439 2 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 2 L C 1.575 178.441 176.870 -0.007 0.000 1.179 2 L CA 0.179 55.014 54.840 -0.008 0.000 0.828 2 L CB 1.150 43.202 42.059 -0.012 0.000 1.106 2 L HN 0.920 nan 8.230 nan 0.000 0.467 3 T N -3.435 111.115 114.554 -0.008 0.000 3.044 3 T HA 0.002 4.352 4.350 -0.000 0.000 0.255 3 T C 0.384 175.080 174.700 -0.005 0.000 1.073 3 T CA 0.179 62.275 62.100 -0.006 0.000 1.125 3 T CB 0.171 69.034 68.868 -0.008 0.000 0.908 3 T HN 0.540 nan 8.240 nan 0.000 0.480 4 D N 1.347 121.740 120.400 -0.011 0.000 2.330 4 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 4 D C -2.487 173.799 176.300 -0.024 0.000 1.306 4 D CA -2.143 51.850 54.000 -0.012 0.000 0.956 4 D CB 1.882 42.670 40.800 -0.019 0.000 1.261 4 D HN -0.109 nan 8.370 nan 0.000 0.544 5 P HA -0.092 nan 4.420 nan 0.000 0.218 5 P C 1.712 178.966 177.300 -0.076 0.000 1.148 5 P CA 0.520 63.597 63.100 -0.039 0.000 0.822 5 P CB 0.454 32.140 31.700 -0.024 0.000 0.784 6 I N -0.550 119.969 120.570 -0.085 0.000 2.233 6 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 6 I C 2.245 178.282 176.117 -0.133 0.000 1.093 6 I CA 1.455 62.660 61.300 -0.160 0.000 1.380 6 I CB -1.916 35.974 38.000 -0.182 0.000 1.067 6 I HN -0.090 nan 8.210 nan 0.000 0.413 7 A N 0.874 123.638 122.820 -0.093 0.000 1.892 7 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 7 A C 2.139 179.672 177.584 -0.086 0.000 1.188 7 A CA 2.459 54.444 52.037 -0.086 0.000 0.631 7 A CB -1.067 17.897 19.000 -0.061 0.000 0.822 7 A HN 0.457 nan 8.150 nan 0.000 0.447 8 D N -0.829 119.529 120.400 -0.070 0.000 2.116 8 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 8 D C 1.982 178.238 176.300 -0.074 0.000 0.998 8 D CA 2.124 56.088 54.000 -0.061 0.000 0.836 8 D CB -0.225 40.548 40.800 -0.045 0.000 0.951 8 D HN 0.505 nan 8.370 nan 0.000 0.449 9 M N -0.146 119.397 119.600 -0.094 0.000 2.084 9 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 9 M C 2.072 178.299 176.300 -0.121 0.000 1.072 9 M CA 1.621 56.856 55.300 -0.108 0.000 1.107 9 M CB -0.345 32.168 32.600 -0.145 0.000 1.299 9 M HN 0.125 nan 8.290 nan 0.000 0.413 10 L N -0.262 120.873 121.223 -0.146 0.000 2.064 10 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 10 L C 2.408 179.194 176.870 -0.140 0.000 1.077 10 L CA 2.131 56.873 54.840 -0.162 0.000 0.766 10 L CB -1.766 40.189 42.059 -0.174 0.000 0.890 10 L HN 0.501 nan 8.230 nan 0.000 0.435 11 T N -1.104 113.383 114.554 -0.111 0.000 2.770 11 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 11 T C 2.044 176.695 174.700 -0.082 0.000 1.039 11 T CA 1.084 63.129 62.100 -0.093 0.000 1.142 11 T CB -0.114 68.711 68.868 -0.073 0.000 0.868 11 T HN 0.226 nan 8.240 nan 0.000 0.435 12 R N 0.461 120.917 120.500 -0.072 0.000 2.113 12 R HA -0.076 4.264 4.340 -0.000 0.000 0.244 12 R C 2.348 178.605 176.300 -0.071 0.000 1.142 12 R CA 1.564 57.629 56.100 -0.059 0.000 0.953 12 R CB -0.595 29.677 30.300 -0.047 0.000 0.860 12 R HN 0.414 nan 8.270 nan 0.000 0.438 13 I N -0.217 120.298 120.570 -0.091 0.000 2.179 13 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 13 I C 2.713 178.762 176.117 -0.112 0.000 1.088 13 I CA 1.322 62.560 61.300 -0.104 0.000 1.357 13 I CB -0.317 37.605 38.000 -0.130 0.000 1.051 13 I HN 0.180 nan 8.210 nan 0.000 0.409 14 R N 1.018 121.444 120.500 -0.123 0.000 2.083 14 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 14 R C 2.205 178.445 176.300 -0.101 0.000 1.137 14 R CA 1.912 57.937 56.100 -0.124 0.000 0.951 14 R CB -0.180 30.047 30.300 -0.123 0.000 0.851 14 R HN 0.392 nan 8.270 nan 0.000 0.434 15 N N 0.493 119.144 118.700 -0.081 0.000 2.084 15 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 15 N C 1.704 177.177 175.510 -0.062 0.000 1.030 15 N CA 1.542 54.553 53.050 -0.066 0.000 0.849 15 N CB -0.522 37.935 38.487 -0.051 0.000 1.012 15 N HN 0.298 nan 8.380 nan 0.000 0.423 16 A N 0.954 123.743 122.820 -0.051 0.000 1.892 16 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 16 A C 2.412 179.992 177.584 -0.006 0.000 1.188 16 A CA 2.724 54.746 52.037 -0.024 0.000 0.631 16 A CB -1.378 17.610 19.000 -0.020 0.000 0.822 16 A HN 0.556 nan 8.150 nan 0.000 0.447 17 T N -2.498 112.038 114.554 -0.031 0.000 2.833 17 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 17 T C 1.871 176.439 174.700 -0.218 0.000 1.054 17 T CA 1.529 63.631 62.100 0.003 0.000 1.135 17 T CB -0.292 68.516 68.868 -0.100 0.000 0.869 17 T HN 0.328 nan 8.240 nan 0.000 0.466 18 R N 1.280 121.644 120.500 -0.226 0.000 2.189 18 R HA 0.109 4.449 4.340 -0.000 0.000 0.223 18 R C 2.186 178.315 176.300 -0.286 0.000 1.092 18 R CA 0.895 56.814 56.100 -0.301 0.000 0.989 18 R CB -0.631 29.582 30.300 -0.145 0.000 0.876 18 R HN 0.623 nan 8.270 nan 0.000 0.457 19 V N -3.775 116.046 119.914 -0.155 0.000 3.271 19 V HA 0.209 4.329 4.120 -0.000 0.000 0.327 19 V C -0.407 175.729 176.094 0.071 0.000 1.389 19 V CA -0.665 61.633 62.300 -0.003 0.000 1.156 19 V CB -1.041 30.788 31.823 0.010 0.000 1.103 19 V HN 0.378 nan 8.190 nan 0.000 0.453 20 Y N -0.373 119.890 120.300 -0.063 0.000 3.617 20 Y HA -0.254 4.296 4.550 -0.000 0.000 0.215 20 Y C 1.230 177.048 175.900 -0.137 0.000 1.178 20 Y CA 0.943 58.868 58.100 -0.291 0.000 1.517 20 Y CB -1.909 36.255 38.460 -0.492 0.000 1.457 20 Y HN 0.451 nan 8.280 nan 0.000 0.615 21 K N 0.724 121.199 120.400 0.126 0.000 2.344 21 K HA -0.078 4.242 4.320 -0.000 0.000 0.260 21 K C 1.419 178.140 176.600 0.202 0.000 0.988 21 K CA 0.383 56.740 56.287 0.116 0.000 0.909 21 K CB 0.528 33.070 32.500 0.070 0.000 0.968 21 K HN 0.534 nan 8.250 nan 0.000 0.505 22 E N 0.676 120.964 120.200 0.146 0.000 2.021 22 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 22 E C 0.788 177.476 176.600 0.146 0.000 0.980 22 E CA 0.861 57.378 56.400 0.194 0.000 0.803 22 E CB 0.286 30.080 29.700 0.156 0.000 0.766 22 E HN 0.635 nan 8.360 nan 0.000 0.449 23 S N -1.543 114.166 115.700 0.015 0.000 2.786 23 S HA 0.549 5.019 4.470 -0.000 0.000 0.302 23 S C -0.296 174.229 174.600 -0.125 0.000 1.080 23 S CA -0.029 58.058 58.200 -0.188 0.000 0.925 23 S CB 1.903 64.811 63.200 -0.487 0.000 1.325 23 S HN 0.130 nan 8.310 nan 0.000 0.576 24 T N 0.541 114.988 114.554 -0.178 0.000 3.792 24 T HA 0.299 4.649 4.350 -0.000 0.000 0.438 24 T C -2.495 172.148 174.700 -0.095 0.000 1.442 24 T CA -0.616 61.422 62.100 -0.103 0.000 1.117 24 T CB 0.560 69.388 68.868 -0.067 0.000 1.411 24 T HN 0.614 nan 8.240 nan 0.000 0.453 25 D N 1.958 122.321 120.400 -0.062 0.000 2.348 25 D HA 0.620 5.259 4.640 -0.000 0.000 0.249 25 D C -0.007 176.354 176.300 0.102 0.000 1.110 25 D CA -0.122 53.888 54.000 0.016 0.000 0.967 25 D CB 1.864 42.633 40.800 -0.053 0.000 1.139 25 D HN 0.695 nan 8.370 nan 0.000 0.466 26 V N -0.263 119.787 119.914 0.227 0.000 2.789 26 V HA 0.348 4.468 4.120 -0.000 0.000 0.300 26 V C -2.977 173.170 176.094 0.088 0.000 1.184 26 V CA -2.041 60.354 62.300 0.158 0.000 0.930 26 V CB 2.372 34.205 31.823 0.016 0.000 1.041 26 V HN 0.254 nan 8.190 nan 0.000 0.430 27 P HA 0.190 nan 4.420 nan 0.000 0.260 27 P C -0.170 176.958 177.300 -0.286 0.000 1.172 27 P CA 0.841 63.638 63.100 -0.505 0.000 0.760 27 P CB 0.408 31.933 31.700 -0.292 0.000 0.773 28 A N 3.576 126.207 122.820 -0.315 0.000 2.354 28 A HA 0.579 4.899 4.320 -0.000 0.000 0.269 28 A C 0.261 177.784 177.584 -0.103 0.000 1.109 28 A CA 0.154 52.102 52.037 -0.147 0.000 0.800 28 A CB 0.120 19.067 19.000 -0.089 0.000 1.045 28 A HN 0.560 nan 8.150 nan 0.000 0.489 29 S N 1.611 117.277 115.700 -0.057 0.000 2.533 29 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 29 S C 0.470 175.081 174.600 0.018 0.000 1.143 29 S CA -0.854 57.339 58.200 -0.011 0.000 0.891 29 S CB 1.389 64.593 63.200 0.008 0.000 1.105 29 S HN 0.708 nan 8.310 nan 0.000 0.468 30 R N 0.227 120.759 120.500 0.053 0.000 2.094 30 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 30 R C 1.853 178.223 176.300 0.118 0.000 1.137 30 R CA 1.977 58.120 56.100 0.072 0.000 0.943 30 R CB -0.646 29.697 30.300 0.072 0.000 0.850 30 R HN 0.643 nan 8.270 nan 0.000 0.433 31 F N 2.258 122.185 119.950 -0.038 0.000 2.063 31 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 31 F C 2.149 177.908 175.800 -0.069 0.000 1.109 31 F CA 1.670 59.644 58.000 -0.044 0.000 1.212 31 F CB -0.510 38.468 39.000 -0.035 0.000 0.973 31 F HN -0.135 nan 8.300 nan 0.000 0.480 32 K N -0.010 120.293 120.400 -0.162 0.000 2.044 32 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 32 K C 2.220 178.656 176.600 -0.275 0.000 1.049 32 K CA 1.999 58.102 56.287 -0.306 0.000 0.927 32 K CB -0.413 31.971 32.500 -0.193 0.000 0.713 32 K HN 0.456 nan 8.250 nan 0.000 0.443 33 E N 0.458 120.543 120.200 -0.191 0.000 2.085 33 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 33 E C 1.828 178.257 176.600 -0.285 0.000 0.994 33 E CA 1.591 57.821 56.400 -0.284 0.000 0.801 33 E CB 0.008 29.657 29.700 -0.087 0.000 0.743 33 E HN 0.185 nan 8.360 nan 0.000 0.453 34 E N 0.482 120.622 120.200 -0.101 0.000 2.118 34 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 34 E C 1.867 178.415 176.600 -0.087 0.000 0.992 34 E CA 1.467 57.852 56.400 -0.024 0.000 0.804 34 E CB -0.173 29.600 29.700 0.122 0.000 0.741 34 E HN 0.442 nan 8.360 nan 0.000 0.458 35 I N -0.151 120.309 120.570 -0.183 0.000 2.163 35 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 35 I C 2.282 178.286 176.117 -0.187 0.000 1.081 35 I CA 0.858 62.040 61.300 -0.195 0.000 1.353 35 I CB -0.423 37.390 38.000 -0.311 0.000 1.054 35 I HN 0.116 nan 8.210 nan 0.000 0.407 36 L N 0.298 121.341 121.223 -0.300 0.000 2.021 36 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 36 L C 2.834 179.590 176.870 -0.190 0.000 1.074 36 L CA 1.509 56.147 54.840 -0.336 0.000 0.760 36 L CB -0.772 40.843 42.059 -0.740 0.000 0.889 36 L HN 0.232 nan 8.230 nan 0.000 0.433 37 R N 0.106 120.488 120.500 -0.196 0.000 2.134 37 R HA -0.239 4.100 4.340 -0.000 0.000 0.248 37 R C 2.224 178.564 176.300 0.066 0.000 1.143 37 R CA 2.108 58.237 56.100 0.047 0.000 0.957 37 R CB -0.522 29.813 30.300 0.059 0.000 0.867 37 R HN 0.421 nan 8.270 nan 0.000 0.441 38 I N 0.605 121.193 120.570 0.031 0.000 2.202 38 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 38 I C 2.256 178.441 176.117 0.113 0.000 1.091 38 I CA 0.734 62.074 61.300 0.066 0.000 1.368 38 I CB -0.323 37.709 38.000 0.053 0.000 1.058 38 I HN 0.175 nan 8.210 nan 0.000 0.410 39 L N 0.937 122.217 121.223 0.095 0.000 2.013 39 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 39 L C 2.878 179.860 176.870 0.186 0.000 1.073 39 L CA 2.370 57.319 54.840 0.182 0.000 0.753 39 L CB -1.799 40.301 42.059 0.068 0.000 0.890 39 L HN 0.265 nan 8.230 nan 0.000 0.432 40 A N -0.165 122.739 122.820 0.141 0.000 1.835 40 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 40 A C 2.513 180.153 177.584 0.093 0.000 1.199 40 A CA 1.787 53.910 52.037 0.142 0.000 0.615 40 A CB -0.727 18.396 19.000 0.205 0.000 0.838 40 A HN 0.339 nan 8.150 nan 0.000 0.444 41 R N -0.582 119.972 120.500 0.089 0.000 2.113 41 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 41 R C 1.679 177.992 176.300 0.022 0.000 1.142 41 R CA 1.956 58.090 56.100 0.056 0.000 0.953 41 R CB -0.266 30.071 30.300 0.062 0.000 0.860 41 R HN 0.459 nan 8.270 nan 0.000 0.438 42 E N -0.707 119.513 120.200 0.033 0.000 2.418 42 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 42 E C 0.833 177.289 176.600 -0.241 0.000 1.026 42 E CA 0.960 57.324 56.400 -0.061 0.000 0.862 42 E CB 0.063 29.803 29.700 0.066 0.000 0.799 42 E HN 0.653 nan 8.360 nan 0.000 0.518 43 G N 0.812 109.539 108.800 -0.121 0.000 2.256 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.272 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.272 43 G C 0.368 175.143 174.900 -0.208 0.000 1.076 43 G CA 0.302 45.318 45.100 -0.140 0.000 0.882 43 G HN 0.249 nan 8.290 nan 0.000 0.497 44 F N -0.145 119.812 119.950 0.013 0.000 2.582 44 F HA 0.401 4.928 4.527 -0.000 0.000 0.290 44 F C 1.737 177.510 175.800 -0.045 0.000 1.115 44 F CA 0.713 58.707 58.000 -0.010 0.000 1.445 44 F CB 0.295 39.285 39.000 -0.017 0.000 1.126 44 F HN 0.472 nan 8.300 nan 0.000 0.574 45 I N -3.915 116.749 120.570 0.157 0.000 2.934 45 I HA 0.396 4.566 4.170 -0.000 0.000 0.306 45 I C 0.714 176.887 176.117 0.094 0.000 1.110 45 I CA -0.959 60.396 61.300 0.090 0.000 1.019 45 I CB 2.177 40.236 38.000 0.099 0.000 1.227 45 I HN -0.270 nan 8.210 nan 0.000 0.434 46 K N 1.863 122.327 120.400 0.106 0.000 2.057 46 K HA 0.266 4.586 4.320 -0.000 0.000 0.206 46 K C 0.753 177.424 176.600 0.119 0.000 1.050 46 K CA 1.244 57.592 56.287 0.102 0.000 0.935 46 K CB -0.117 32.455 32.500 0.119 0.000 0.715 46 K HN 0.980 nan 8.250 nan 0.000 0.439 47 G N -1.056 107.867 108.800 0.205 0.000 2.341 47 G HA2 0.216 4.176 3.960 -0.000 0.000 0.293 47 G HA3 0.216 4.176 3.960 -0.000 0.000 0.293 47 G C -1.845 173.292 174.900 0.396 0.000 1.298 47 G CA -0.646 44.598 45.100 0.240 0.000 0.868 47 G HN 0.184 nan 8.290 nan 0.000 0.540 48 Y N -1.068 119.343 120.300 0.184 0.000 2.857 48 Y HA 0.911 5.461 4.550 -0.000 0.000 0.318 48 Y C -0.479 175.539 175.900 0.196 0.000 1.313 48 Y CA -0.326 57.890 58.100 0.194 0.000 1.117 48 Y CB 1.740 40.252 38.460 0.086 0.000 1.344 48 Y HN 1.109 nan 8.280 nan 0.000 0.525 49 E N -0.232 120.036 120.200 0.114 0.000 2.650 49 E HA 0.337 4.687 4.350 -0.000 0.000 0.297 49 E C -1.902 174.781 176.600 0.139 0.000 1.131 49 E CA -1.188 55.191 56.400 -0.037 0.000 0.913 49 E CB 0.645 30.363 29.700 0.029 0.000 1.181 49 E HN 0.624 nan 8.360 nan 0.000 0.440 50 R N 0.380 120.939 120.500 0.100 0.000 2.738 50 R HA 0.674 5.014 4.340 -0.000 0.000 0.268 50 R C 0.068 176.433 176.300 0.107 0.000 1.062 50 R CA 0.304 56.477 56.100 0.121 0.000 1.158 50 R CB 0.936 31.291 30.300 0.091 0.000 1.046 50 R HN 0.632 nan 8.270 nan 0.000 0.493 51 V N -2.753 117.232 119.914 0.119 0.000 3.300 51 V HA 0.450 4.570 4.120 -0.000 0.000 0.289 51 V C -1.501 174.672 176.094 0.133 0.000 1.533 51 V CA -1.092 61.274 62.300 0.110 0.000 1.059 51 V CB 2.699 34.587 31.823 0.109 0.000 1.161 51 V HN 0.601 nan 8.190 nan 0.000 0.462 52 D N 0.908 121.374 120.400 0.110 0.000 2.412 52 D HA 0.537 5.177 4.640 -0.000 0.000 0.276 52 D C -0.442 175.921 176.300 0.105 0.000 1.196 52 D CA -0.077 53.998 54.000 0.126 0.000 0.905 52 D CB 1.427 42.276 40.800 0.082 0.000 1.081 52 D HN 0.642 nan 8.370 nan 0.000 0.502 53 V N 2.414 122.403 119.914 0.124 0.000 2.403 53 V HA 0.057 4.177 4.120 -0.000 0.000 0.265 53 V C 0.724 176.840 176.094 0.035 0.000 1.034 53 V CA -0.063 62.217 62.300 -0.034 0.000 1.036 53 V CB 0.251 31.845 31.823 -0.382 0.000 1.032 53 V HN 0.699 nan 8.190 nan 0.000 0.478 54 D N 4.707 125.119 120.400 0.020 0.000 2.716 54 D HA -0.159 4.481 4.640 -0.000 0.000 0.239 54 D C 1.185 177.524 176.300 0.064 0.000 1.125 54 D CA 1.431 55.452 54.000 0.035 0.000 0.681 54 D CB -1.106 39.710 40.800 0.028 0.000 1.070 54 D HN 1.335 nan 8.370 nan 0.000 0.432 55 G N -0.180 108.658 108.800 0.064 0.000 2.186 55 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.266 55 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.266 55 G C 0.307 175.255 174.900 0.080 0.000 0.982 55 G CA 0.979 46.117 45.100 0.062 0.000 0.670 55 G HN 0.560 nan 8.290 nan 0.000 0.533 56 K N 0.898 121.378 120.400 0.134 0.000 2.292 56 K HA 0.541 4.861 4.320 -0.000 0.000 0.257 56 K C -2.255 174.446 176.600 0.169 0.000 0.940 56 K CA -2.400 53.969 56.287 0.137 0.000 0.811 56 K CB 2.155 34.765 32.500 0.183 0.000 1.120 56 K HN -0.023 nan 8.250 nan 0.000 0.428 57 P HA -0.058 nan 4.420 nan 0.000 0.260 57 P C -1.048 176.120 177.300 -0.220 0.000 1.207 57 P CA 0.408 63.490 63.100 -0.030 0.000 0.780 57 P CB 0.150 31.818 31.700 -0.054 0.000 0.789 58 Y N 2.439 122.753 120.300 0.023 0.000 2.686 58 Y HA 0.583 5.133 4.550 -0.000 0.000 0.330 58 Y C 0.551 176.473 175.900 0.037 0.000 1.082 58 Y CA -1.039 57.071 58.100 0.017 0.000 1.158 58 Y CB 1.565 40.027 38.460 0.004 0.000 1.333 58 Y HN 0.101 nan 8.280 nan 0.000 0.519 59 L N 2.170 123.512 121.223 0.198 0.000 2.457 59 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 59 L C -0.712 176.229 176.870 0.118 0.000 0.979 59 L CA -0.624 54.313 54.840 0.163 0.000 0.857 59 L CB 1.390 43.519 42.059 0.116 0.000 1.213 59 L HN 0.438 nan 8.230 nan 0.000 0.418 60 R N 2.228 122.777 120.500 0.083 0.000 2.370 60 R HA 0.313 4.653 4.340 -0.000 0.000 0.309 60 R C -0.689 175.527 176.300 -0.139 0.000 1.059 60 R CA -0.298 55.734 56.100 -0.112 0.000 0.981 60 R CB 1.288 31.435 30.300 -0.255 0.000 0.972 60 R HN 0.270 nan 8.270 nan 0.000 0.437 61 V N 5.825 125.632 119.914 -0.178 0.000 2.350 61 V HA 0.163 4.283 4.120 -0.000 0.000 0.276 61 V C -0.556 175.412 176.094 -0.210 0.000 1.028 61 V CA -0.673 61.583 62.300 -0.073 0.000 0.860 61 V CB 0.761 32.563 31.823 -0.035 0.000 0.990 61 V HN 0.554 nan 8.190 nan 0.000 0.453 62 Y N 5.195 125.539 120.300 0.073 0.000 2.425 62 Y HA 0.398 4.948 4.550 -0.000 0.000 0.347 62 Y C 0.292 176.209 175.900 0.027 0.000 0.976 62 Y CA -0.809 57.325 58.100 0.056 0.000 1.190 62 Y CB 0.658 39.151 38.460 0.055 0.000 1.136 62 Y HN 0.356 nan 8.280 nan 0.000 0.517 63 L N 3.808 125.085 121.223 0.091 0.000 2.436 63 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 63 L C 0.093 176.888 176.870 -0.126 0.000 1.168 63 L CA -0.661 54.133 54.840 -0.077 0.000 0.815 63 L CB 0.508 42.462 42.059 -0.174 0.000 1.109 63 L HN 0.575 nan 8.230 nan 0.000 0.462 64 K N 1.395 121.593 120.400 -0.337 0.000 2.267 64 K HA 0.692 5.012 4.320 -0.000 0.000 0.246 64 K C -1.548 174.750 176.600 -0.503 0.000 0.954 64 K CA -0.574 55.586 56.287 -0.212 0.000 0.824 64 K CB 2.182 34.645 32.500 -0.061 0.000 1.167 64 K HN 0.308 nan 8.250 nan 0.000 0.431 65 Y N -1.288 119.071 120.300 0.098 0.000 2.625 65 Y HA 0.368 4.918 4.550 -0.000 0.000 0.338 65 Y C 0.621 176.573 175.900 0.087 0.000 1.123 65 Y CA -1.104 57.063 58.100 0.112 0.000 1.046 65 Y CB 1.476 40.049 38.460 0.189 0.000 1.299 65 Y HN 0.735 nan 8.280 nan 0.000 0.464 66 G N 0.777 109.734 108.800 0.261 0.000 2.489 66 G HA2 0.465 4.425 3.960 -0.000 0.000 0.271 66 G HA3 0.465 4.425 3.960 -0.000 0.000 0.271 66 G C -2.538 172.438 174.900 0.126 0.000 1.427 66 G CA -1.078 44.118 45.100 0.159 0.000 1.057 66 G HN 0.400 nan 8.290 nan 0.000 0.532 67 P HA 0.280 nan 4.420 nan 0.000 0.282 67 P C -0.337 176.973 177.300 0.016 0.000 1.259 67 P CA -0.730 62.397 63.100 0.045 0.000 0.826 67 P CB 1.405 33.128 31.700 0.038 0.000 1.064 68 R N 1.367 121.858 120.500 -0.015 0.000 2.756 68 R HA 0.103 4.443 4.340 -0.000 0.000 0.264 68 R C 0.323 176.609 176.300 -0.023 0.000 1.026 68 R CA 0.315 56.386 56.100 -0.048 0.000 1.121 68 R CB 0.387 30.654 30.300 -0.055 0.000 0.999 68 R HN 0.495 nan 8.270 nan 0.000 0.449 69 R N 1.321 121.803 120.500 -0.030 0.000 2.939 69 R HA 0.182 4.522 4.340 -0.000 0.000 0.254 69 R C 0.591 176.885 176.300 -0.010 0.000 1.123 69 R CA -1.120 54.975 56.100 -0.008 0.000 1.020 69 R CB 0.746 31.050 30.300 0.007 0.000 1.206 69 R HN 0.611 nan 8.270 nan 0.000 0.491 70 Q N 0.621 120.422 119.800 0.000 0.000 0.616 70 Q HA -0.136 4.204 4.340 -0.000 0.000 0.886 70 Q C 1.474 177.472 176.000 -0.004 0.000 0.865 70 Q CA 1.710 57.513 55.803 0.000 0.000 0.880 70 Q CB -0.909 27.833 28.738 0.007 0.000 0.933 70 Q HN 0.854 nan 8.270 nan 0.000 0.172 71 G N 1.904 110.704 108.800 0.001 0.000 2.199 71 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.207 71 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.207 71 G C -1.808 173.090 174.900 -0.004 0.000 1.564 71 G CA 0.065 45.164 45.100 -0.001 0.000 1.023 71 G HN 0.399 nan 8.290 nan 0.000 0.445 72 P HA 0.183 nan 4.420 nan 0.000 0.274 72 P C -0.626 176.672 177.300 -0.002 0.000 1.231 72 P CA 0.209 63.307 63.100 -0.002 0.000 0.790 72 P CB 0.940 32.641 31.700 0.002 0.000 0.951 73 D N 2.240 122.635 120.400 -0.008 0.000 3.357 73 D HA -0.110 4.530 4.640 -0.000 0.000 0.238 73 D C -1.486 174.801 176.300 -0.022 0.000 1.126 73 D CA 0.046 54.040 54.000 -0.011 0.000 0.984 73 D CB -0.634 40.172 40.800 0.009 0.000 0.925 73 D HN 0.317 nan 8.370 nan 0.000 0.414 74 P HA -0.010 nan 4.420 nan 0.000 0.255 74 P C 0.263 177.498 177.300 -0.107 0.000 1.301 74 P CA -0.060 63.005 63.100 -0.059 0.000 0.817 74 P CB 0.136 31.800 31.700 -0.060 0.000 1.259 75 R N 2.352 122.774 120.500 -0.130 0.000 2.522 75 R HA 0.127 4.467 4.340 -0.000 0.000 0.284 75 R C -1.786 174.424 176.300 -0.150 0.000 1.032 75 R CA -1.203 54.737 56.100 -0.268 0.000 1.049 75 R CB -0.290 29.881 30.300 -0.214 0.000 0.956 75 R HN 0.242 nan 8.270 nan 0.000 0.422 76 P HA -0.058 nan 4.420 nan 0.000 0.269 76 P C -0.656 176.759 177.300 0.191 0.000 1.215 76 P CA -0.092 63.010 63.100 0.003 0.000 0.780 76 P CB 0.608 32.304 31.700 -0.007 0.000 0.898 77 E N 1.307 121.607 120.200 0.166 0.000 2.398 77 E HA -0.016 4.334 4.350 -0.000 0.000 0.263 77 E C -0.093 176.597 176.600 0.150 0.000 1.046 77 E CA -0.342 56.151 56.400 0.155 0.000 0.908 77 E CB 0.369 30.155 29.700 0.142 0.000 0.963 77 E HN 0.275 nan 8.360 nan 0.000 0.431 78 Q N 2.285 122.067 119.800 -0.029 0.000 2.299 78 Q HA 0.086 4.426 4.340 -0.000 0.000 0.246 78 Q C 0.737 176.529 176.000 -0.348 0.000 0.935 78 Q CA -0.137 55.590 55.803 -0.128 0.000 0.887 78 Q CB 1.867 30.466 28.738 -0.231 0.000 1.223 78 Q HN 0.544 nan 8.270 nan 0.000 0.439 79 V N 1.837 121.671 119.914 -0.134 0.000 2.379 79 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 79 V C 1.202 177.401 176.094 0.175 0.000 1.035 79 V CA 1.011 63.331 62.300 0.032 0.000 1.035 79 V CB 0.063 31.916 31.823 0.049 0.000 0.673 79 V HN 0.620 nan 8.190 nan 0.000 0.457 80 I N 0.828 121.423 120.570 0.043 0.000 2.224 80 I HA 0.143 4.313 4.170 -0.000 0.000 0.293 80 I C 1.242 177.318 176.117 -0.068 0.000 1.155 80 I CA -0.074 61.235 61.300 0.015 0.000 1.297 80 I CB 0.213 38.125 38.000 -0.148 0.000 1.487 80 I HN 0.341 nan 8.210 nan 0.000 0.564 81 H N 1.839 120.926 119.070 0.028 0.000 2.389 81 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 81 H C 0.408 175.571 175.328 -0.274 0.000 1.081 81 H CA 1.190 57.229 56.048 -0.016 0.000 1.345 81 H CB -0.087 29.800 29.762 0.208 0.000 1.393 81 H HN 0.508 nan 8.280 nan 0.000 0.520 82 H N -0.643 118.092 119.070 -0.558 0.000 2.934 82 H HA 0.414 4.970 4.556 -0.000 0.000 0.340 82 H C -1.515 173.386 175.328 -0.712 0.000 1.008 82 H CA -1.347 54.135 56.048 -0.943 0.000 1.317 82 H CB 0.638 29.032 29.762 -2.280 0.000 1.670 82 H HN 0.207 nan 8.280 nan 0.000 0.516 83 I N 5.796 125.949 120.570 -0.694 0.000 2.503 83 I HA 0.424 4.594 4.170 -0.000 0.000 0.282 83 I C -1.554 174.235 176.117 -0.546 0.000 1.059 83 I CA -0.579 60.334 61.300 -0.645 0.000 1.081 83 I CB 0.401 38.141 38.000 -0.434 0.000 1.210 83 I HN 0.598 nan 8.210 nan 0.000 0.450 84 R N 6.901 127.023 120.500 -0.631 0.000 2.480 84 R HA 0.473 4.813 4.340 -0.000 0.000 0.306 84 R C -0.737 175.435 176.300 -0.212 0.000 0.958 84 R CA -0.843 55.054 56.100 -0.338 0.000 0.861 84 R CB 1.467 31.619 30.300 -0.247 0.000 1.171 84 R HN 0.602 nan 8.270 nan 0.000 0.445 85 R N 4.832 125.246 120.500 -0.144 0.000 2.401 85 R HA 0.113 4.453 4.340 -0.000 0.000 0.299 85 R C 0.433 176.687 176.300 -0.076 0.000 1.064 85 R CA 0.382 56.416 56.100 -0.110 0.000 1.000 85 R CB 0.405 30.650 30.300 -0.092 0.000 0.973 85 R HN 0.755 nan 8.270 nan 0.000 0.438 86 I N 0.723 121.253 120.570 -0.067 0.000 4.056 86 I HA -0.021 4.149 4.170 -0.000 0.000 0.232 86 I C 0.809 176.890 176.117 -0.059 0.000 1.031 86 I CA 0.096 61.366 61.300 -0.050 0.000 1.571 86 I CB -0.425 37.552 38.000 -0.038 0.000 1.470 86 I HN 0.477 nan 8.210 nan 0.000 0.463 87 S N 1.927 117.584 115.700 -0.071 0.000 2.533 87 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 87 S C -0.456 174.099 174.600 -0.076 0.000 1.304 87 S CA -0.081 58.054 58.200 -0.108 0.000 1.063 87 S CB -0.052 63.055 63.200 -0.155 0.000 0.881 87 S HN 0.153 nan 8.310 nan 0.000 0.493 88 K N 3.947 124.301 120.400 -0.076 0.000 2.433 88 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 88 K C -2.972 173.602 176.600 -0.043 0.000 1.015 88 K CA -2.484 53.774 56.287 -0.048 0.000 0.860 88 K CB 1.083 33.558 32.500 -0.042 0.000 1.359 88 K HN 0.301 nan 8.250 nan 0.000 0.452 89 P HA -0.012 nan 4.420 nan 0.000 0.267 89 P C 0.030 177.318 177.300 -0.020 0.000 1.200 89 P CA 0.523 63.615 63.100 -0.014 0.000 0.772 89 P CB 0.313 32.010 31.700 -0.005 0.000 0.855 90 G N 2.062 110.853 108.800 -0.015 0.000 2.371 90 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.299 90 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.299 90 G C 0.283 175.167 174.900 -0.027 0.000 1.014 90 G CA 0.025 45.116 45.100 -0.015 0.000 1.097 90 G HN 0.652 nan 8.290 nan 0.000 0.512 91 R N -1.427 119.047 120.500 -0.044 0.000 2.049 91 R HA -0.049 4.291 4.340 -0.000 0.000 0.150 91 R C 0.367 176.596 176.300 -0.119 0.000 0.781 91 R CA -0.419 55.643 56.100 -0.064 0.000 0.683 91 R CB -0.885 29.385 30.300 -0.050 0.000 1.340 91 R HN 0.462 nan 8.270 nan 0.000 0.336 92 R N -0.052 120.346 120.500 -0.170 0.000 2.643 92 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 92 R C 0.232 176.234 176.300 -0.497 0.000 1.061 92 R CA -0.285 55.598 56.100 -0.361 0.000 1.107 92 R CB 0.628 30.644 30.300 -0.473 0.000 0.999 92 R HN 0.003 nan 8.270 nan 0.000 0.460 93 V N 4.110 123.684 119.914 -0.567 0.000 2.444 93 V HA 0.379 4.499 4.120 -0.000 0.000 0.294 93 V C -0.825 174.995 176.094 -0.456 0.000 1.022 93 V CA -0.704 61.357 62.300 -0.399 0.000 0.850 93 V CB 0.986 32.705 31.823 -0.173 0.000 0.992 93 V HN 0.576 nan 8.190 nan 0.000 0.426 94 Y N 3.559 123.866 120.300 0.010 0.000 2.468 94 Y HA 0.811 5.361 4.550 -0.000 0.000 0.342 94 Y C 0.099 176.005 175.900 0.010 0.000 1.021 94 Y CA -1.245 56.860 58.100 0.009 0.000 1.079 94 Y CB 2.382 40.844 38.460 0.004 0.000 1.226 94 Y HN 0.528 nan 8.280 nan 0.000 0.460 95 V N -0.831 119.194 119.914 0.185 0.000 2.971 95 V HA 0.960 5.080 4.120 -0.000 0.000 0.309 95 V C -0.170 175.971 176.094 0.078 0.000 1.130 95 V CA -0.842 61.520 62.300 0.104 0.000 0.964 95 V CB 1.374 33.240 31.823 0.071 0.000 1.029 95 V HN 0.896 nan 8.190 nan 0.000 0.427 96 G N 0.606 109.439 108.800 0.054 0.000 2.537 96 G HA2 0.434 4.394 3.960 -0.000 0.000 0.273 96 G HA3 0.434 4.394 3.960 -0.000 0.000 0.273 96 G C 0.696 175.615 174.900 0.033 0.000 1.189 96 G CA 0.048 45.169 45.100 0.036 0.000 0.881 96 G HN 1.259 nan 8.290 nan 0.000 0.535 97 V N 0.273 120.202 119.914 0.025 0.000 2.469 97 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 97 V C 2.572 178.680 176.094 0.023 0.000 1.064 97 V CA 2.037 64.351 62.300 0.024 0.000 1.066 97 V CB -0.376 31.458 31.823 0.018 0.000 0.667 97 V HN 0.744 nan 8.190 nan 0.000 0.461 98 K N -0.483 119.929 120.400 0.020 0.000 2.525 98 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 98 K C 1.139 177.752 176.600 0.021 0.000 1.029 98 K CA 0.735 57.033 56.287 0.019 0.000 1.029 98 K CB 0.042 32.551 32.500 0.015 0.000 0.814 98 K HN 0.617 nan 8.250 nan 0.000 0.503 99 E N 0.378 120.594 120.200 0.027 0.000 2.583 99 E HA 0.146 4.496 4.350 -0.000 0.000 0.213 99 E C -0.337 176.283 176.600 0.034 0.000 0.989 99 E CA -0.205 56.213 56.400 0.030 0.000 0.991 99 E CB 0.557 30.278 29.700 0.034 0.000 1.040 99 E HN 0.170 nan 8.360 nan 0.000 0.481 100 I N 4.735 125.325 120.570 0.034 0.000 2.598 100 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 100 I C -1.741 174.397 176.117 0.035 0.000 1.140 100 I CA -1.557 59.766 61.300 0.038 0.000 1.420 100 I CB -0.050 37.972 38.000 0.038 0.000 1.387 100 I HN -0.126 nan 8.210 nan 0.000 0.553 101 P HA 0.178 nan 4.420 nan 0.000 0.274 101 P C -0.789 176.535 177.300 0.039 0.000 1.231 101 P CA -0.554 62.569 63.100 0.038 0.000 0.790 101 P CB 0.732 32.458 31.700 0.044 0.000 0.951 102 R N 1.138 121.656 120.500 0.031 0.000 3.070 102 R HA 0.286 4.626 4.340 -0.000 0.000 0.252 102 R C -0.442 175.872 176.300 0.023 0.000 1.370 102 R CA -0.670 55.445 56.100 0.026 0.000 1.482 102 R CB 0.098 30.405 30.300 0.012 0.000 1.220 102 R HN 0.282 nan 8.270 nan 0.000 0.622 103 V N 5.070 125.014 119.914 0.050 0.000 2.539 103 V HA -0.141 3.979 4.120 -0.000 0.000 0.294 103 V C 0.732 176.813 176.094 -0.022 0.000 0.994 103 V CA 0.394 62.733 62.300 0.064 0.000 1.169 103 V CB -0.516 31.399 31.823 0.153 0.000 0.898 103 V HN 0.805 nan 8.190 nan 0.000 0.471 104 R N 4.431 124.858 120.500 -0.121 0.000 3.059 104 R HA -0.192 4.148 4.340 -0.000 0.000 0.251 104 R C 0.715 176.933 176.300 -0.136 0.000 0.886 104 R CA 0.133 56.094 56.100 -0.233 0.000 0.634 104 R CB -1.140 28.886 30.300 -0.457 0.000 1.282 104 R HN 0.806 nan 8.270 nan 0.000 0.487 105 R N -0.805 119.642 120.500 -0.088 0.000 3.538 105 R HA -0.288 4.052 4.340 -0.000 0.000 0.252 105 R C 1.486 177.762 176.300 -0.040 0.000 1.050 105 R CA 1.965 58.031 56.100 -0.057 0.000 0.699 105 R CB -2.279 27.983 30.300 -0.063 0.000 1.066 105 R HN 1.086 nan 8.270 nan 0.000 0.477 106 G N -1.701 107.085 108.800 -0.024 0.000 2.284 106 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.230 106 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.230 106 G C 0.889 175.795 174.900 0.009 0.000 1.021 106 G CA 0.117 45.217 45.100 0.000 0.000 0.619 106 G HN 0.339 nan 8.290 nan 0.000 0.510 107 L N 1.167 122.376 121.223 -0.024 0.000 2.450 107 L HA 0.271 4.611 4.340 -0.000 0.000 0.224 107 L C 1.765 178.685 176.870 0.083 0.000 1.149 107 L CA 1.117 55.953 54.840 -0.007 0.000 0.816 107 L CB -0.784 41.232 42.059 -0.071 0.000 0.932 107 L HN 0.518 nan 8.230 nan 0.000 0.449 108 G N 0.040 108.901 108.800 0.102 0.000 3.013 108 G HA2 0.694 4.654 3.960 -0.000 0.000 0.278 108 G HA3 0.694 4.654 3.960 -0.000 0.000 0.278 108 G C -0.997 174.052 174.900 0.249 0.000 1.353 108 G CA -0.516 44.752 45.100 0.281 0.000 1.043 108 G HN 0.072 nan 8.290 nan 0.000 0.523 109 I N -3.327 117.417 120.570 0.291 0.000 3.074 109 I HA 0.907 5.077 4.170 -0.000 0.000 0.310 109 I C -0.592 175.599 176.117 0.125 0.000 1.153 109 I CA -1.500 59.919 61.300 0.197 0.000 0.993 109 I CB 2.483 40.631 38.000 0.246 0.000 1.237 109 I HN 0.763 nan 8.210 nan 0.000 0.443 110 A N 5.072 127.945 122.820 0.089 0.000 2.356 110 A HA 0.810 5.130 4.320 -0.000 0.000 0.310 110 A C -0.947 176.663 177.584 0.044 0.000 1.075 110 A CA -0.580 51.489 52.037 0.053 0.000 0.746 110 A CB 1.132 20.167 19.000 0.057 0.000 1.221 110 A HN 0.683 nan 8.150 nan 0.000 0.443 111 I N 3.868 124.449 120.570 0.019 0.000 2.339 111 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 111 I C -0.488 175.656 176.117 0.045 0.000 0.994 111 I CA -0.365 60.951 61.300 0.027 0.000 1.191 111 I CB 1.162 39.159 38.000 -0.006 0.000 1.343 111 I HN 0.568 nan 8.210 nan 0.000 0.458 112 L N 3.352 124.615 121.223 0.067 0.000 2.319 112 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 112 L C -0.093 176.843 176.870 0.111 0.000 1.011 112 L CA -0.752 54.140 54.840 0.087 0.000 0.818 112 L CB 1.757 43.863 42.059 0.077 0.000 1.316 112 L HN 0.452 nan 8.230 nan 0.000 0.432 113 S N 0.799 116.577 115.700 0.131 0.000 2.438 113 S HA 0.597 5.067 4.470 -0.000 0.000 0.316 113 S C -0.162 174.474 174.600 0.060 0.000 1.084 113 S CA -0.292 57.976 58.200 0.114 0.000 1.107 113 S CB 0.633 63.897 63.200 0.107 0.000 0.981 113 S HN 0.845 nan 8.310 nan 0.000 0.466 114 T N 1.183 115.760 114.554 0.039 0.000 2.938 114 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 114 T C 1.447 176.143 174.700 -0.007 0.000 1.028 114 T CA -0.101 62.010 62.100 0.018 0.000 1.005 114 T CB 1.031 69.913 68.868 0.024 0.000 1.157 114 T HN 0.714 nan 8.240 nan 0.000 0.550 115 S N -0.337 115.352 115.700 -0.018 0.000 2.474 115 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 115 S C 1.221 175.811 174.600 -0.016 0.000 0.997 115 S CA 0.416 58.599 58.200 -0.028 0.000 0.949 115 S CB -0.600 62.580 63.200 -0.033 0.000 0.766 115 S HN 0.725 nan 8.310 nan 0.000 0.517 116 K N 1.503 121.900 120.400 -0.004 0.000 2.500 116 K HA 0.398 4.718 4.320 -0.000 0.000 0.206 116 K C 0.758 177.364 176.600 0.011 0.000 1.034 116 K CA 0.235 56.524 56.287 0.003 0.000 1.179 116 K CB 0.098 32.603 32.500 0.008 0.000 0.884 116 K HN 0.560 nan 8.250 nan 0.000 0.493 117 G N 0.205 109.010 108.800 0.008 0.000 2.566 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.599 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.599 117 G C -0.781 174.145 174.900 0.043 0.000 1.292 117 G CA -1.053 44.060 45.100 0.021 0.000 0.922 117 G HN -0.046 nan 8.290 nan 0.000 0.514 118 V N 1.317 121.275 119.914 0.073 0.000 2.455 118 V HA 0.606 4.726 4.120 -0.000 0.000 0.273 118 V C 0.917 177.058 176.094 0.080 0.000 1.045 118 V CA 0.621 62.987 62.300 0.110 0.000 0.976 118 V CB 0.001 31.932 31.823 0.179 0.000 0.993 118 V HN 0.927 nan 8.190 nan 0.000 0.475 119 L N 2.711 123.978 121.223 0.072 0.000 2.502 119 L HA 0.813 5.153 4.340 -0.000 0.000 0.253 119 L C 0.062 176.967 176.870 0.059 0.000 1.070 119 L CA -1.008 53.867 54.840 0.059 0.000 0.871 119 L CB 2.094 44.183 42.059 0.050 0.000 1.487 119 L HN 0.526 nan 8.230 nan 0.000 0.408 120 T N -3.417 111.172 114.554 0.058 0.000 2.913 120 T HA 0.140 4.490 4.350 -0.000 0.000 0.287 120 T C 0.831 175.564 174.700 0.056 0.000 1.008 120 T CA 0.000 62.138 62.100 0.063 0.000 1.067 120 T CB 1.013 69.924 68.868 0.071 0.000 0.996 120 T HN 0.821 nan 8.240 nan 0.000 0.513 121 D N 2.276 122.711 120.400 0.058 0.000 2.172 121 D HA -0.263 4.377 4.640 -0.000 0.000 0.196 121 D C 1.785 178.111 176.300 0.044 0.000 0.999 121 D CA 1.167 55.197 54.000 0.051 0.000 0.856 121 D CB -0.141 40.691 40.800 0.054 0.000 0.934 121 D HN 0.606 nan 8.370 nan 0.000 0.453 122 R N 1.407 121.934 120.500 0.045 0.000 2.070 122 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 122 R C 2.343 178.663 176.300 0.033 0.000 1.138 122 R CA 1.211 57.333 56.100 0.037 0.000 0.936 122 R CB -1.166 29.156 30.300 0.037 0.000 0.839 122 R HN 0.417 nan 8.270 nan 0.000 0.429 123 E N 1.552 121.774 120.200 0.037 0.000 2.033 123 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 123 E C 2.217 178.836 176.600 0.031 0.000 1.011 123 E CA 1.502 57.922 56.400 0.033 0.000 0.815 123 E CB -0.370 29.353 29.700 0.038 0.000 0.755 123 E HN 0.418 nan 8.360 nan 0.000 0.451 124 A N 1.636 124.477 122.820 0.035 0.000 1.903 124 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 124 A C 2.145 179.746 177.584 0.027 0.000 1.191 124 A CA 1.909 53.966 52.037 0.033 0.000 0.638 124 A CB -0.614 18.409 19.000 0.039 0.000 0.823 124 A HN 0.106 nan 8.150 nan 0.000 0.451 125 R N -0.835 119.681 120.500 0.028 0.000 2.073 125 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 125 R C 2.469 178.780 176.300 0.019 0.000 1.134 125 R CA 1.823 57.937 56.100 0.023 0.000 0.952 125 R CB -0.289 30.024 30.300 0.023 0.000 0.850 125 R HN 0.649 nan 8.270 nan 0.000 0.433 126 K N 0.771 121.183 120.400 0.020 0.000 2.032 126 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 126 K C 1.807 178.417 176.600 0.015 0.000 1.048 126 K CA 1.237 57.534 56.287 0.017 0.000 0.927 126 K CB -0.092 32.419 32.500 0.018 0.000 0.712 126 K HN 0.144 nan 8.250 nan 0.000 0.441 127 L N 0.463 121.696 121.223 0.017 0.000 2.610 127 L HA 0.053 4.393 4.340 -0.000 0.000 0.232 127 L C 0.611 177.489 176.870 0.013 0.000 1.149 127 L CA 0.492 55.341 54.840 0.015 0.000 0.872 127 L CB -0.137 41.933 42.059 0.017 0.000 0.992 127 L HN 0.607 nan 8.230 nan 0.000 0.447 128 G N 0.864 109.673 108.800 0.014 0.000 2.305 128 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 128 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 128 G C 0.042 174.949 174.900 0.011 0.000 1.036 128 G CA 0.539 45.646 45.100 0.012 0.000 0.887 128 G HN 0.392 nan 8.290 nan 0.000 0.505 129 V N -3.103 116.820 119.914 0.015 0.000 3.007 129 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 129 V C 0.568 176.674 176.094 0.021 0.000 1.120 129 V CA 0.015 62.323 62.300 0.013 0.000 0.980 129 V CB 1.931 33.760 31.823 0.010 0.000 1.033 129 V HN 1.204 nan 8.190 nan 0.000 0.429 130 G N 0.328 109.140 108.800 0.021 0.000 2.795 130 G HA2 0.968 4.928 3.960 -0.000 0.000 0.267 130 G HA3 0.968 4.928 3.960 -0.000 0.000 0.267 130 G C 0.014 174.938 174.900 0.040 0.000 1.362 130 G CA -0.359 44.762 45.100 0.034 0.000 1.048 130 G HN 1.901 nan 8.290 nan 0.000 0.547 131 G N -1.602 107.240 108.800 0.070 0.000 2.399 131 G HA2 0.355 4.315 3.960 -0.000 0.000 0.256 131 G HA3 0.355 4.315 3.960 -0.000 0.000 0.256 131 G C -1.396 173.632 174.900 0.213 0.000 1.236 131 G CA -0.480 44.677 45.100 0.095 0.000 0.914 131 G HN 0.663 nan 8.290 nan 0.000 0.482 132 E N 0.408 120.762 120.200 0.257 0.000 2.152 132 E HA 0.373 4.723 4.350 -0.000 0.000 0.285 132 E C -0.202 176.475 176.600 0.128 0.000 1.043 132 E CA -0.525 56.052 56.400 0.295 0.000 0.839 132 E CB 0.886 30.771 29.700 0.308 0.000 1.069 132 E HN 0.411 nan 8.360 nan 0.000 0.399 133 L N 7.417 128.677 121.223 0.062 0.000 2.536 133 L HA 0.092 4.432 4.340 -0.000 0.000 0.282 133 L C 0.991 177.869 176.870 0.014 0.000 1.147 133 L CA -0.134 54.727 54.840 0.035 0.000 0.936 133 L CB 0.156 42.225 42.059 0.016 0.000 1.279 133 L HN 0.836 nan 8.230 nan 0.000 0.461 134 I N 3.710 124.304 120.570 0.040 0.000 2.142 134 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 134 I C 0.995 177.091 176.117 -0.036 0.000 1.078 134 I CA 0.972 62.287 61.300 0.025 0.000 1.343 134 I CB -0.185 37.847 38.000 0.055 0.000 1.046 134 I HN 0.734 nan 8.210 nan 0.000 0.405 135 C N -0.886 118.384 119.300 -0.051 0.000 3.211 135 C HA 0.552 5.012 4.460 -0.000 0.000 0.350 135 C C -1.315 173.619 174.990 -0.093 0.000 1.413 135 C CA -1.076 57.884 59.018 -0.096 0.000 1.203 135 C CB 1.157 28.807 27.740 -0.150 0.000 1.506 135 C HN 0.497 nan 8.230 nan 0.000 0.448 136 E N 0.788 120.898 120.200 -0.150 0.000 2.343 136 E HA 0.848 5.198 4.350 -0.000 0.000 0.270 136 E C -1.544 174.882 176.600 -0.290 0.000 0.895 136 E CA -0.777 55.552 56.400 -0.118 0.000 0.767 136 E CB 2.333 32.028 29.700 -0.009 0.000 1.248 136 E HN 0.824 nan 8.360 nan 0.000 0.440 137 V N 2.011 121.803 119.914 -0.204 0.000 2.888 137 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 137 V C -0.807 175.260 176.094 -0.045 0.000 1.114 137 V CA -0.666 61.381 62.300 -0.422 0.000 0.940 137 V CB 1.445 32.818 31.823 -0.751 0.000 1.021 137 V HN 0.909 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.223 121.300 -0.129 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.452 57.345 0.179 0.000 1.226 138 W CB 0.000 29.548 29.460 0.146 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535