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 3ms0_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 0.673 121.886 121.223 -0.017 0.000 5.766 2 L HA -0.312 4.028 4.340 -0.000 0.000 0.272 2 L C 0.959 177.815 176.870 -0.024 0.000 1.146 2 L CA 1.791 56.618 54.840 -0.021 0.000 1.320 2 L CB -1.340 40.703 42.059 -0.026 0.000 2.115 2 L HN 0.716 nan 8.230 nan 0.000 0.874 3 T N -4.989 109.548 114.554 -0.028 0.000 3.444 3 T HA 0.153 4.503 4.350 -0.000 0.000 0.171 3 T C -0.381 174.295 174.700 -0.040 0.000 0.918 3 T CA 0.355 62.436 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 0.615 nan 8.240 nan 0.000 0.300 4 D N 3.536 123.912 120.400 -0.040 0.000 2.412 4 D HA 0.491 5.131 4.640 -0.000 0.000 0.224 4 D C -1.927 174.350 176.300 -0.038 0.000 1.093 4 D CA -2.546 51.426 54.000 -0.047 0.000 0.850 4 D CB 1.790 42.562 40.800 -0.047 0.000 1.046 4 D HN -0.011 nan 8.370 nan 0.000 0.507 5 P HA -0.150 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 0.611 63.692 63.100 -0.032 0.000 0.822 5 P CB 0.203 31.884 31.700 -0.032 0.000 0.784 6 I N -0.327 120.243 120.570 0.001 0.000 2.202 6 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 6 I C 2.266 178.375 176.117 -0.012 0.000 1.091 6 I CA 1.403 62.718 61.300 0.025 0.000 1.368 6 I CB -2.045 36.004 38.000 0.080 0.000 1.058 6 I HN -0.084 nan 8.210 nan 0.000 0.410 7 A N 2.093 124.899 122.820 -0.022 0.000 1.851 7 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 7 A C 1.987 179.548 177.584 -0.038 0.000 1.195 7 A CA 2.579 54.596 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 0.580 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 1.876 178.153 176.300 -0.037 0.000 0.990 8 D CA 1.619 55.599 54.000 -0.032 0.000 0.839 8 D CB -0.426 40.358 40.800 -0.027 0.000 0.948 8 D HN 0.465 nan 8.370 nan 0.000 0.460 9 M N 0.201 119.777 119.600 -0.040 0.000 2.067 9 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 9 M C 2.068 178.329 176.300 -0.064 0.000 1.069 9 M CA 1.472 56.743 55.300 -0.049 0.000 1.117 9 M CB -0.138 32.432 32.600 -0.050 0.000 1.334 9 M HN 0.141 nan 8.290 nan 0.000 0.407 10 L N -0.602 120.577 121.223 -0.073 0.000 2.079 10 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 10 L C 2.276 179.087 176.870 -0.099 0.000 1.081 10 L CA 1.680 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 0.362 nan 8.230 nan 0.000 0.433 11 T N -0.947 113.563 114.554 -0.074 0.000 2.833 11 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 11 T C 2.039 176.704 174.700 -0.058 0.000 1.054 11 T CA 0.761 62.822 62.100 -0.065 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 0.757 121.227 120.500 -0.050 0.000 2.083 12 R HA 0.004 4.344 4.340 -0.000 0.000 0.237 12 R C 2.315 178.585 176.300 -0.050 0.000 1.137 12 R CA 1.061 57.138 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 0.658 121.186 120.570 -0.070 0.000 2.142 13 I HA -0.242 3.928 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 1.356 62.605 61.300 -0.084 0.000 1.343 13 I CB -0.481 37.450 38.000 -0.115 0.000 1.046 13 I HN 0.103 nan 8.210 nan 0.000 0.405 14 R N 0.503 120.938 120.500 -0.109 0.000 2.091 14 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 14 R C 2.074 178.318 176.300 -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 -0.116 0.000 0.856 14 R HN 0.399 nan 8.270 nan 0.000 0.437 15 N N 0.317 118.974 118.700 -0.071 0.000 2.142 15 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 15 N C 1.510 176.987 175.510 -0.055 0.000 1.023 15 N CA 1.487 54.502 53.050 -0.058 0.000 0.852 15 N CB -0.343 38.120 38.487 -0.040 0.000 0.998 15 N HN 0.280 nan 8.380 nan 0.000 0.424 16 A N 0.589 123.387 122.820 -0.038 0.000 1.929 16 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 16 A C 2.341 179.933 177.584 0.014 0.000 1.176 16 A CA 1.958 53.994 52.037 -0.003 0.000 0.628 16 A CB -1.065 17.947 19.000 0.021 0.000 0.816 16 A HN 0.481 nan 8.150 nan 0.000 0.444 17 T N -1.974 112.568 114.554 -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 1.441 63.538 62.100 -0.005 0.000 1.142 17 T CB -0.309 68.500 68.868 -0.098 0.000 0.866 17 T HN 0.279 nan 8.240 nan 0.000 0.444 18 R N 1.398 121.735 120.500 -0.271 0.000 2.120 18 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 18 R C 2.485 178.510 176.300 -0.458 0.000 1.123 18 R CA 1.146 57.023 56.100 -0.371 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 -4.171 115.578 119.914 -0.275 0.000 3.647 19 V HA 0.186 4.306 4.120 -0.000 0.000 0.279 19 V C -0.508 175.570 176.094 -0.026 0.000 1.314 19 V CA -0.623 61.603 62.300 -0.123 0.000 1.125 19 V CB -1.010 30.790 31.823 -0.038 0.000 0.907 19 V HN 0.357 nan 8.190 nan 0.000 0.434 20 Y N -0.102 120.203 120.300 0.007 0.000 2.994 20 Y HA -0.169 4.381 4.550 -0.000 0.000 0.168 20 Y C 0.765 176.573 175.900 -0.155 0.000 1.648 20 Y CA 0.443 58.432 58.100 -0.185 0.000 0.924 20 Y CB -1.870 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 0.528 121.007 120.400 0.133 0.000 2.109 21 K HA 0.251 4.571 4.320 -0.000 0.000 0.243 21 K C 1.330 178.041 176.600 0.186 0.000 1.006 21 K CA -0.509 55.849 56.287 0.118 0.000 0.917 21 K CB 1.244 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 0.414 120.700 120.200 0.143 0.000 2.076 22 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 22 E C -0.037 176.700 176.600 0.229 0.000 0.979 22 E CA 0.815 57.330 56.400 0.193 0.000 0.807 22 E CB 0.365 30.153 29.700 0.147 0.000 0.761 22 E HN 0.626 nan 8.360 nan 0.000 0.454 23 S N -2.987 112.793 115.700 0.133 0.000 2.656 23 S HA 0.584 5.054 4.470 -0.000 0.000 0.265 23 S C -0.851 173.740 174.600 -0.014 0.000 1.132 23 S CA -0.712 57.510 58.200 0.036 0.000 0.819 23 S CB 1.583 64.719 63.200 -0.106 0.000 1.119 23 S HN -0.045 nan 8.310 nan 0.000 0.476 24 T N 1.136 115.650 114.554 -0.067 0.000 2.889 24 T HA 0.633 4.983 4.350 -0.000 0.000 0.315 24 T C -1.853 172.820 174.700 -0.045 0.000 1.291 24 T CA -0.699 61.376 62.100 -0.041 0.000 1.028 24 T CB 1.571 70.431 68.868 -0.013 0.000 1.235 24 T HN 0.685 nan 8.240 nan 0.000 0.491 25 D N 0.355 120.759 120.400 0.006 0.000 2.432 25 D HA 0.708 5.348 4.640 -0.000 0.000 0.258 25 D C -0.709 175.697 176.300 0.178 0.000 1.146 25 D CA -0.256 53.805 54.000 0.102 0.000 1.015 25 D CB 1.366 42.232 40.800 0.109 0.000 1.107 25 D HN 0.386 nan 8.370 nan 0.000 0.529 26 V N 0.305 120.368 119.914 0.248 0.000 2.915 26 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 26 V C -2.863 173.120 176.094 -0.186 0.000 1.445 26 V CA -1.711 60.617 62.300 0.045 0.000 0.953 26 V CB 2.166 33.980 31.823 -0.015 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 -0.405 176.738 177.300 -0.263 0.000 1.173 27 P CA 0.726 63.482 63.100 -0.573 0.000 0.761 27 P CB 0.408 31.870 31.700 -0.396 0.000 0.794 28 A N 2.806 125.503 122.820 -0.205 0.000 2.401 28 A HA 0.551 4.871 4.320 -0.000 0.000 0.259 28 A C 0.241 177.792 177.584 -0.054 0.000 1.103 28 A CA 0.415 52.404 52.037 -0.080 0.000 0.789 28 A CB -0.232 18.750 19.000 -0.030 0.000 1.035 28 A HN 0.597 nan 8.150 nan 0.000 0.491 29 S N 1.223 116.911 115.700 -0.020 0.000 2.565 29 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 29 S C 0.227 174.848 174.600 0.036 0.000 1.144 29 S CA -0.617 57.588 58.200 0.009 0.000 0.849 29 S CB 1.211 64.418 63.200 0.012 0.000 1.103 29 S HN 0.745 nan 8.310 nan 0.000 0.455 30 R N 0.177 120.714 120.500 0.061 0.000 2.091 30 R HA 0.053 4.393 4.340 -0.000 0.000 0.238 30 R C 1.769 178.122 176.300 0.089 0.000 1.136 30 R CA 2.081 58.225 56.100 0.073 0.000 0.959 30 R CB -0.586 29.765 30.300 0.084 0.000 0.856 30 R HN 0.689 nan 8.270 nan 0.000 0.437 31 F N 0.972 120.903 119.950 -0.032 0.000 2.163 31 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 31 F C 1.729 177.489 175.800 -0.066 0.000 1.094 31 F CA 1.484 59.461 58.000 -0.040 0.000 1.290 31 F CB 0.046 39.025 39.000 -0.036 0.000 1.017 31 F HN -0.075 nan 8.300 nan 0.000 0.483 32 K N 0.098 120.517 120.400 0.031 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 1.855 58.086 56.287 -0.094 0.000 0.930 32 K CB -0.290 32.171 32.500 -0.065 0.000 0.716 32 K HN 0.383 nan 8.250 nan 0.000 0.444 33 E N 0.634 120.721 120.200 -0.189 0.000 2.110 33 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 33 E C 1.953 178.404 176.600 -0.248 0.000 0.988 33 E CA 0.824 57.075 56.400 -0.249 0.000 0.804 33 E CB 0.079 29.763 29.700 -0.028 0.000 0.745 33 E HN 0.250 nan 8.360 nan 0.000 0.458 34 E N 0.608 120.664 120.200 -0.240 0.000 2.110 34 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 34 E C 2.161 178.563 176.600 -0.329 0.000 0.988 34 E CA 0.657 56.888 56.400 -0.281 0.000 0.804 34 E CB -0.055 29.401 29.700 -0.408 0.000 0.745 34 E HN 0.273 nan 8.360 nan 0.000 0.458 35 I N 0.972 121.300 120.570 -0.403 0.000 2.142 35 I HA -0.241 3.928 4.170 -0.000 0.000 0.240 35 I C 2.545 178.519 176.117 -0.239 0.000 1.078 35 I CA 1.070 62.179 61.300 -0.318 0.000 1.343 35 I CB -1.223 36.617 38.000 -0.268 0.000 1.046 35 I HN 0.095 nan 8.210 nan 0.000 0.405 36 L N -0.040 120.999 121.223 -0.306 0.000 2.141 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 36 L C 2.756 179.527 176.870 -0.166 0.000 1.094 36 L CA 0.805 55.456 54.840 -0.315 0.000 0.763 36 L CB -0.615 41.038 42.059 -0.676 0.000 0.908 36 L HN 0.238 nan 8.230 nan 0.000 0.437 37 R N 1.252 121.665 120.500 -0.145 0.000 2.103 37 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 37 R C 2.279 178.599 176.300 0.033 0.000 1.132 37 R CA 1.958 58.079 56.100 0.035 0.000 0.925 37 R CB -0.312 29.994 30.300 0.010 0.000 0.842 37 R HN 0.268 nan 8.270 nan 0.000 0.430 38 I N 0.855 121.413 120.570 -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 0.053 0.000 1.136 38 I CA 0.385 61.690 61.300 0.008 0.000 1.425 38 I CB -0.154 37.831 38.000 -0.026 0.000 1.079 38 I HN 0.274 nan 8.210 nan 0.000 0.425 39 L N 0.927 122.162 121.223 0.020 0.000 2.265 39 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 39 L C 2.249 179.225 176.870 0.178 0.000 1.117 39 L CA 1.741 56.628 54.840 0.079 0.000 0.782 39 L CB -0.545 41.495 42.059 -0.031 0.000 0.914 39 L HN 0.168 nan 8.230 nan 0.000 0.441 40 A N -1.484 121.415 122.820 0.130 0.000 2.115 40 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 40 A C 2.398 180.043 177.584 0.101 0.000 1.169 40 A CA 0.440 52.559 52.037 0.137 0.000 0.787 40 A CB -0.327 18.779 19.000 0.176 0.000 0.858 40 A HN 0.354 nan 8.150 nan 0.000 0.474 41 R N 0.128 120.684 120.500 0.093 0.000 2.081 41 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 41 R C 1.010 177.345 176.300 0.059 0.000 1.131 41 R CA 1.520 57.660 56.100 0.066 0.000 0.960 41 R CB -0.012 30.322 30.300 0.057 0.000 0.856 41 R HN 0.325 nan 8.270 nan 0.000 0.436 42 E N -0.371 119.887 120.200 0.097 0.000 2.479 42 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 42 E C -0.023 176.536 176.600 -0.068 0.000 1.049 42 E CA 0.633 57.076 56.400 0.072 0.000 0.870 42 E CB 0.772 30.594 29.700 0.204 0.000 0.944 42 E HN 0.538 nan 8.360 nan 0.000 0.492 43 G N 1.063 109.848 108.800 -0.025 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 -0.050 174.645 174.900 -0.341 0.000 0.927 43 G CA -0.093 44.932 45.100 -0.125 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 1.325 177.101 175.800 -0.039 0.000 0.940 44 F CA 0.370 58.356 58.000 -0.024 0.000 1.106 44 F CB 0.375 39.354 39.000 -0.035 0.000 1.034 44 F HN 0.643 nan 8.300 nan 0.000 0.583 45 I N -2.664 118.001 120.570 0.159 0.000 2.785 45 I HA 0.452 4.622 4.170 -0.000 0.000 0.302 45 I C 0.540 176.730 176.117 0.121 0.000 1.069 45 I CA -0.835 60.535 61.300 0.116 0.000 1.045 45 I CB 2.423 40.498 38.000 0.124 0.000 1.236 45 I HN -0.125 nan 8.210 nan 0.000 0.429 46 K N 2.764 123.247 120.400 0.139 0.000 2.155 46 K HA 0.304 4.624 4.320 -0.000 0.000 0.203 46 K C 0.756 177.445 176.600 0.147 0.000 1.052 46 K CA 0.988 57.350 56.287 0.125 0.000 0.948 46 K CB -0.018 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 -0.535 108.424 108.800 0.265 0.000 2.315 47 G HA2 0.320 4.279 3.960 -0.000 0.000 0.294 47 G HA3 0.320 4.279 3.960 -0.000 0.000 0.294 47 G C -2.125 173.080 174.900 0.508 0.000 1.300 47 G CA -0.790 44.489 45.100 0.298 0.000 0.843 47 G HN 0.175 nan 8.290 nan 0.000 0.527 48 Y N -1.370 119.077 120.300 0.245 0.000 2.641 48 Y HA 0.808 5.358 4.550 -0.000 0.000 0.333 48 Y C -1.018 174.979 175.900 0.162 0.000 1.174 48 Y CA -0.654 57.556 58.100 0.184 0.000 1.057 48 Y CB 1.447 39.946 38.460 0.065 0.000 1.322 48 Y HN 1.114 nan 8.280 nan 0.000 0.457 49 E N 0.585 120.896 120.200 0.185 0.000 2.388 49 E HA 0.482 4.832 4.350 -0.000 0.000 0.282 49 E C -1.867 174.819 176.600 0.143 0.000 1.026 49 E CA -1.374 55.071 56.400 0.075 0.000 0.820 49 E CB 1.212 30.949 29.700 0.063 0.000 1.226 49 E HN 0.615 nan 8.360 nan 0.000 0.432 50 R N 0.803 121.371 120.500 0.114 0.000 2.458 50 R HA 0.346 4.686 4.340 -0.000 0.000 0.303 50 R C -0.572 175.787 176.300 0.098 0.000 1.013 50 R CA 0.056 56.222 56.100 0.111 0.000 1.026 50 R CB 0.495 30.847 30.300 0.087 0.000 0.948 50 R HN 0.363 nan 8.270 nan 0.000 0.417 51 V N 2.360 122.341 119.914 0.111 0.000 2.735 51 V HA 0.241 4.360 4.120 -0.000 0.000 0.310 51 V C -0.237 175.919 176.094 0.104 0.000 1.061 51 V CA -1.018 61.337 62.300 0.092 0.000 0.913 51 V CB 2.311 34.177 31.823 0.071 0.000 1.005 51 V HN 0.668 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 0.558 5.198 4.640 -0.000 0.000 0.248 52 D C -0.818 175.483 176.300 0.001 0.000 1.072 52 D CA -0.024 54.013 54.000 0.062 0.000 0.929 52 D CB 1.785 42.611 40.800 0.044 0.000 1.182 52 D HN 0.256 nan 8.370 nan 0.000 0.433 53 V N 3.558 123.472 119.914 -0.001 0.000 2.558 53 V HA 0.190 4.310 4.120 -0.000 0.000 0.261 53 V C -0.907 175.169 176.094 -0.030 0.000 0.958 53 V CA -0.745 61.488 62.300 -0.112 0.000 0.852 53 V CB 1.028 32.593 31.823 -0.429 0.000 1.067 53 V HN 0.766 nan 8.190 nan 0.000 0.468 54 D N 3.262 123.653 120.400 -0.015 0.000 2.723 54 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 54 D C 1.347 177.664 176.300 0.029 0.000 1.138 54 D CA 1.871 55.873 54.000 0.004 0.000 0.676 54 D CB -1.103 39.695 40.800 -0.004 0.000 1.069 54 D HN 1.373 nan 8.370 nan 0.000 0.430 55 G N -0.606 108.217 108.800 0.039 0.000 2.159 55 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.256 55 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.256 55 G C 0.142 175.088 174.900 0.076 0.000 0.977 55 G CA 0.538 45.667 45.100 0.049 0.000 0.652 55 G HN 0.479 nan 8.290 nan 0.000 0.531 56 K N 1.016 121.489 120.400 0.121 0.000 2.265 56 K HA 0.479 4.799 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 -2.106 54.303 56.287 0.204 0.000 0.860 56 K CB 2.240 34.938 32.500 0.331 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 -1.258 176.089 177.300 0.078 0.000 1.233 57 P CA 0.309 63.479 63.100 0.117 0.000 0.764 57 P CB 0.241 31.956 31.700 0.025 0.000 0.825 58 Y N 1.860 122.168 120.300 0.014 0.000 2.790 58 Y HA 0.619 5.169 4.550 -0.000 0.000 0.323 58 Y C -0.159 175.750 175.900 0.016 0.000 1.230 58 Y CA -0.896 57.208 58.100 0.007 0.000 1.121 58 Y CB 1.462 39.920 38.460 -0.004 0.000 1.328 58 Y HN 0.039 nan 8.280 nan 0.000 0.514 59 L N 2.256 123.586 121.223 0.179 0.000 2.491 59 L HA 0.465 4.805 4.340 -0.000 0.000 0.267 59 L C -0.811 176.089 176.870 0.049 0.000 0.971 59 L CA -0.860 54.046 54.840 0.110 0.000 0.857 59 L CB 1.500 43.595 42.059 0.060 0.000 1.226 59 L HN 0.388 nan 8.230 nan 0.000 0.408 60 R N 2.702 123.197 120.500 -0.009 0.000 2.291 60 R HA 0.230 4.570 4.340 -0.000 0.000 0.333 60 R C -0.656 175.440 176.300 -0.340 0.000 1.082 60 R CA -0.277 55.675 56.100 -0.247 0.000 0.948 60 R CB 0.882 30.941 30.300 -0.402 0.000 1.009 60 R HN 0.279 nan 8.270 nan 0.000 0.460 61 V N 6.578 126.344 119.914 -0.247 0.000 2.304 61 V HA 0.112 4.231 4.120 -0.000 0.000 0.262 61 V C -0.215 175.788 176.094 -0.153 0.000 1.061 61 V CA -0.696 61.528 62.300 -0.127 0.000 0.872 61 V CB -0.243 31.542 31.823 -0.064 0.000 1.077 61 V HN 0.475 nan 8.190 nan 0.000 0.480 62 Y N 4.900 125.259 120.300 0.099 0.000 2.587 62 Y HA 0.259 4.809 4.550 -0.000 0.000 0.344 62 Y C 0.760 176.703 175.900 0.072 0.000 1.061 62 Y CA -0.246 57.907 58.100 0.089 0.000 1.370 62 Y CB -0.174 38.336 38.460 0.083 0.000 1.163 62 Y HN 0.453 nan 8.280 nan 0.000 0.527 63 L N 3.700 125.030 121.223 0.179 0.000 2.476 63 L HA 0.282 4.622 4.340 -0.000 0.000 0.255 63 L C 0.320 177.181 176.870 -0.014 0.000 1.218 63 L CA -0.385 54.472 54.840 0.029 0.000 0.819 63 L CB 0.470 42.524 42.059 -0.009 0.000 1.119 63 L HN 0.538 nan 8.230 nan 0.000 0.485 64 K N 0.001 120.224 120.400 -0.296 0.000 2.426 64 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 64 K C -1.871 174.420 176.600 -0.514 0.000 0.941 64 K CA -0.601 55.568 56.287 -0.196 0.000 0.808 64 K CB 1.821 34.285 32.500 -0.061 0.000 1.265 64 K HN 0.347 nan 8.250 nan 0.000 0.432 65 Y N -0.738 119.618 120.300 0.094 0.000 2.625 65 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 65 Y C 0.569 176.510 175.900 0.068 0.000 1.123 65 Y CA -0.874 57.289 58.100 0.104 0.000 1.046 65 Y CB 1.887 40.425 38.460 0.130 0.000 1.299 65 Y HN 0.735 nan 8.280 nan 0.000 0.464 66 G N 0.664 109.606 108.800 0.238 0.000 2.543 66 G HA2 0.562 4.522 3.960 -0.000 0.000 0.290 66 G HA3 0.562 4.522 3.960 -0.000 0.000 0.290 66 G C -2.542 172.413 174.900 0.091 0.000 1.310 66 G CA -1.313 43.868 45.100 0.135 0.000 1.025 66 G HN 0.374 nan 8.290 nan 0.000 0.502 67 P HA 0.241 nan 4.420 nan 0.000 0.276 67 P C -0.200 177.097 177.300 -0.005 0.000 1.261 67 P CA -0.648 62.464 63.100 0.021 0.000 0.800 67 P CB 1.010 32.723 31.700 0.021 0.000 1.066 68 R N 0.796 121.280 120.500 -0.026 0.000 2.694 68 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 68 R C 0.072 176.355 176.300 -0.028 0.000 1.061 68 R CA -0.105 55.966 56.100 -0.049 0.000 1.133 68 R CB 0.360 30.629 30.300 -0.052 0.000 1.020 68 R HN 0.395 nan 8.270 nan 0.000 0.475 69 R N 2.023 122.502 120.500 -0.034 0.000 2.670 69 R HA 0.240 4.580 4.340 -0.000 0.000 0.289 69 R C -0.231 176.060 176.300 -0.015 0.000 0.965 69 R CA -0.851 55.241 56.100 -0.014 0.000 0.899 69 R CB 1.784 32.082 30.300 -0.004 0.000 1.173 69 R HN 0.659 nan 8.270 nan 0.000 0.456 70 Q N 0.203 119.999 119.800 -0.006 0.000 2.225 70 Q HA 0.455 4.795 4.340 -0.000 0.000 0.177 70 Q C 0.538 176.538 176.000 -0.001 0.000 1.073 70 Q CA 0.000 55.800 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 0.410 109.210 108.800 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 -2.449 172.452 174.900 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 0.338 nan 4.420 nan 0.000 0.262 72 P C 0.097 177.399 177.300 0.005 0.000 1.182 72 P CA 1.254 64.357 63.100 0.004 0.000 0.761 72 P CB 0.453 32.157 31.700 0.007 0.000 0.795 73 D N 3.207 123.607 120.400 0.001 0.000 3.908 73 D HA -0.106 4.534 4.640 -0.000 0.000 0.237 73 D C -1.931 174.365 176.300 -0.006 0.000 1.091 73 D CA -0.172 53.829 54.000 0.001 0.000 1.147 73 D CB -0.308 40.498 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 -0.260 177.001 177.300 -0.066 0.000 1.723 74 P CA -0.104 62.974 63.100 -0.038 0.000 1.110 74 P CB -0.090 31.581 31.700 -0.047 0.000 1.972 75 R N 3.411 123.888 120.500 -0.038 0.000 2.267 75 R HA 0.292 4.632 4.340 -0.000 0.000 0.319 75 R C -1.971 174.284 176.300 -0.074 0.000 1.067 75 R CA -2.178 53.895 56.100 -0.045 0.000 0.936 75 R CB -0.389 29.947 30.300 0.059 0.000 1.006 75 R HN 0.349 nan 8.270 nan 0.000 0.452 76 P HA 0.032 nan 4.420 nan 0.000 0.272 76 P C -0.182 177.147 177.300 0.048 0.000 1.223 76 P CA -0.300 62.703 63.100 -0.162 0.000 0.784 76 P CB 0.688 32.150 31.700 -0.396 0.000 0.923 77 E N 1.519 121.775 120.200 0.093 0.000 2.383 77 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 77 E C -0.274 176.447 176.600 0.201 0.000 1.050 77 E CA 0.009 56.487 56.400 0.129 0.000 0.896 77 E CB 0.273 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 3.307 123.157 119.800 0.083 0.000 2.294 78 Q HA 0.132 4.472 4.340 -0.000 0.000 0.257 78 Q C 0.556 176.604 176.000 0.081 0.000 0.955 78 Q CA -0.206 55.630 55.803 0.055 0.000 0.936 78 Q CB 1.725 30.388 28.738 -0.125 0.000 1.188 78 Q HN 0.522 nan 8.270 nan 0.000 0.420 79 V N 2.970 122.931 119.914 0.079 0.000 2.626 79 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 79 V C 0.854 177.099 176.094 0.252 0.000 1.067 79 V CA 1.273 63.645 62.300 0.119 0.000 1.081 79 V CB -0.010 31.823 31.823 0.017 0.000 0.686 79 V HN 0.543 nan 8.190 nan 0.000 0.468 80 I N -0.525 120.123 120.570 0.130 0.000 2.395 80 I HA 0.288 4.458 4.170 -0.000 0.000 0.282 80 I C 1.053 177.147 176.117 -0.039 0.000 1.107 80 I CA -0.141 61.206 61.300 0.077 0.000 1.210 80 I CB 0.466 38.421 38.000 -0.075 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 -0.078 4.478 4.556 -0.000 0.000 0.299 81 H C 0.327 175.383 175.328 -0.453 0.000 1.099 81 H CA 1.761 57.676 56.048 -0.223 0.000 1.315 81 H CB -0.015 29.651 29.762 -0.160 0.000 1.380 81 H HN 0.653 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 -1.774 173.183 175.328 -0.619 0.000 1.238 82 H CA -0.891 54.672 56.048 -0.809 0.000 1.209 82 H CB 1.028 29.991 29.762 -1.332 0.000 1.911 82 H HN 0.104 nan 8.280 nan 0.000 0.540 83 I N 4.209 124.063 120.570 -1.194 0.000 2.680 83 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 83 I C -1.930 173.739 176.117 -0.746 0.000 1.244 83 I CA -0.513 60.293 61.300 -0.823 0.000 1.042 83 I CB 1.321 39.039 38.000 -0.470 0.000 1.277 83 I HN 0.828 nan 8.210 nan 0.000 0.423 84 R N 6.255 126.483 120.500 -0.452 0.000 2.604 84 R HA 0.388 4.728 4.340 -0.000 0.000 0.261 84 R C -1.638 174.617 176.300 -0.076 0.000 1.080 84 R CA -0.822 55.164 56.100 -0.190 0.000 0.917 84 R CB 2.037 32.327 30.300 -0.017 0.000 1.252 84 R HN 0.804 nan 8.270 nan 0.000 0.456 85 R N 3.925 124.396 120.500 -0.047 0.000 2.490 85 R HA 0.215 4.555 4.340 -0.000 0.000 0.280 85 R C 0.415 176.712 176.300 -0.006 0.000 1.077 85 R CA -0.264 55.820 56.100 -0.027 0.000 1.065 85 R CB 0.633 30.916 30.300 -0.029 0.000 1.003 85 R HN 0.540 nan 8.270 nan 0.000 0.470 86 I N 1.035 121.600 120.570 -0.008 0.000 3.132 86 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 86 I C 0.842 176.934 176.117 -0.042 0.000 1.118 86 I CA 0.626 61.920 61.300 -0.010 0.000 1.463 86 I CB -0.747 37.253 38.000 -0.000 0.000 1.356 86 I HN 0.512 nan 8.210 nan 0.000 0.463 87 S N 3.295 118.958 115.700 -0.063 0.000 3.065 87 S HA 0.101 4.571 4.470 -0.000 0.000 0.311 87 S C 0.306 174.848 174.600 -0.096 0.000 1.204 87 S CA -0.224 57.907 58.200 -0.116 0.000 1.040 87 S CB -0.743 62.362 63.200 -0.159 0.000 1.436 87 S HN 0.095 nan 8.310 nan 0.000 0.532 88 K N 4.503 124.854 120.400 -0.082 0.000 2.107 88 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 88 K C -1.407 175.149 176.600 -0.073 0.000 1.012 88 K CA -2.031 54.217 56.287 -0.064 0.000 0.920 88 K CB 0.320 32.792 32.500 -0.045 0.000 1.033 88 K HN 0.270 nan 8.250 nan 0.000 0.478 89 P HA -0.153 nan 4.420 nan 0.000 0.220 89 P C 1.030 178.304 177.300 -0.043 0.000 1.148 89 P CA 1.275 64.343 63.100 -0.053 0.000 0.803 89 P CB 0.124 31.797 31.700 -0.045 0.000 0.782 90 G N -0.051 108.726 108.800 -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 1.012 175.891 174.900 -0.034 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 0.779 121.249 120.500 -0.051 0.000 2.310 91 R HA 0.262 4.602 4.340 -0.000 0.000 0.316 91 R C -0.547 175.679 176.300 -0.124 0.000 1.004 91 R CA -0.796 55.265 56.100 -0.065 0.000 0.900 91 R CB 0.480 30.747 30.300 -0.055 0.000 1.152 91 R HN -0.054 nan 8.270 nan 0.000 0.513 92 R N 3.402 123.814 120.500 -0.147 0.000 2.345 92 R HA 0.133 4.473 4.340 -0.000 0.000 0.331 92 R C -0.416 175.534 176.300 -0.583 0.000 1.067 92 R CA -0.282 55.609 56.100 -0.348 0.000 0.962 92 R CB 0.532 30.728 30.300 -0.175 0.000 0.987 92 R HN 0.275 nan 8.270 nan 0.000 0.451 93 V N 5.672 125.235 119.914 -0.585 0.000 2.406 93 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 93 V C -0.507 175.226 176.094 -0.602 0.000 1.043 93 V CA -0.404 61.635 62.300 -0.435 0.000 0.915 93 V CB 0.143 31.842 31.823 -0.207 0.000 0.988 93 V HN 0.479 nan 8.190 nan 0.000 0.466 94 Y N 3.732 124.034 120.300 0.004 0.000 2.391 94 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 94 Y C -0.022 175.883 175.900 0.007 0.000 0.965 94 Y CA -1.121 56.983 58.100 0.006 0.000 1.067 94 Y CB 2.170 40.632 38.460 0.002 0.000 1.199 94 Y HN 0.516 nan 8.280 nan 0.000 0.450 95 V N -0.262 119.744 119.914 0.153 0.000 2.823 95 V HA 1.042 5.162 4.120 -0.000 0.000 0.312 95 V C 0.220 176.359 176.094 0.075 0.000 1.072 95 V CA -0.853 61.499 62.300 0.088 0.000 0.937 95 V CB 1.497 33.352 31.823 0.053 0.000 1.013 95 V HN 0.891 nan 8.190 nan 0.000 0.430 96 G N 0.557 109.389 108.800 0.052 0.000 2.621 96 G HA2 0.404 4.364 3.960 -0.000 0.000 0.271 96 G HA3 0.404 4.364 3.960 -0.000 0.000 0.271 96 G C 0.782 175.701 174.900 0.033 0.000 1.236 96 G CA 0.094 45.217 45.100 0.038 0.000 0.958 96 G HN 1.326 nan 8.290 nan 0.000 0.512 97 V N -0.213 119.717 119.914 0.026 0.000 2.261 97 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 97 V C 2.067 178.172 176.094 0.019 0.000 1.047 97 V CA 1.897 64.211 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 0.628 nan 8.190 nan 0.000 0.446 98 K N 0.200 120.609 120.400 0.016 0.000 2.968 98 K HA 0.129 4.449 4.320 -0.000 0.000 0.249 98 K C 0.673 177.281 176.600 0.012 0.000 1.062 98 K CA 0.307 56.601 56.287 0.012 0.000 1.215 98 K CB -0.088 32.418 32.500 0.009 0.000 1.097 98 K HN 0.671 nan 8.250 nan 0.000 0.462 99 E N -0.142 120.067 120.200 0.016 0.000 2.603 99 E HA 0.130 4.480 4.350 -0.000 0.000 0.218 99 E C -0.097 176.512 176.600 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 4.710 125.291 120.570 0.018 0.000 2.828 100 I HA -0.011 4.159 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 -1.244 60.067 61.300 0.018 0.000 1.420 100 I CB -0.305 37.708 38.000 0.021 0.000 1.368 100 I HN -0.183 nan 8.210 nan 0.000 0.556 101 P HA 0.183 nan 4.420 nan 0.000 0.272 101 P C -0.979 176.319 177.300 -0.003 0.000 1.230 101 P CA -0.367 62.732 63.100 -0.001 0.000 0.788 101 P CB 0.518 32.218 31.700 -0.000 0.000 0.949 102 R N 0.953 121.443 120.500 -0.017 0.000 2.247 102 R HA 0.335 4.675 4.340 -0.000 0.000 0.329 102 R C -0.868 175.405 176.300 -0.045 0.000 1.014 102 R CA -0.622 55.466 56.100 -0.021 0.000 0.907 102 R CB 0.246 30.531 30.300 -0.024 0.000 1.146 102 R HN 0.171 nan 8.270 nan 0.000 0.499 103 V N 4.192 124.086 119.914 -0.033 0.000 2.434 103 V HA -0.014 4.106 4.120 -0.000 0.000 0.281 103 V C 1.196 177.204 176.094 -0.143 0.000 1.005 103 V CA 0.053 62.309 62.300 -0.073 0.000 1.089 103 V CB -0.206 31.627 31.823 0.016 0.000 0.978 103 V HN 0.837 nan 8.190 nan 0.000 0.474 104 R N 4.610 124.951 120.500 -0.265 0.000 3.158 104 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 104 R C 0.380 176.587 176.300 -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 -1.113 119.322 120.500 -0.108 0.000 3.205 105 R HA -0.216 4.124 4.340 -0.000 0.000 0.249 105 R C 1.150 177.426 176.300 -0.039 0.000 0.937 105 R CA 1.503 57.565 56.100 -0.064 0.000 0.641 105 R CB -2.224 28.039 30.300 -0.062 0.000 1.114 105 R HN 1.108 nan 8.270 nan 0.000 0.451 106 G N -0.654 108.131 108.800 -0.026 0.000 2.328 106 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.256 106 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.256 106 G C 1.032 175.944 174.900 0.021 0.000 1.014 106 G CA 0.437 45.538 45.100 0.001 0.000 0.620 106 G HN 0.407 nan 8.290 nan 0.000 0.530 107 L N 1.141 122.370 121.223 0.009 0.000 2.450 107 L HA 0.255 4.595 4.340 -0.000 0.000 0.224 107 L C 1.896 178.837 176.870 0.119 0.000 1.149 107 L CA 0.916 55.780 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 0.518 nan 8.230 nan 0.000 0.449 108 G N -0.770 108.099 108.800 0.114 0.000 2.932 108 G HA2 0.622 4.582 3.960 -0.000 0.000 0.283 108 G HA3 0.622 4.582 3.960 -0.000 0.000 0.283 108 G C -1.379 173.629 174.900 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 -0.852 119.836 120.570 0.197 0.000 2.730 109 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 109 I C -0.700 175.464 176.117 0.080 0.000 1.089 109 I CA -1.382 59.996 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 0.603 nan 8.210 nan 0.000 0.423 110 A N 8.543 131.396 122.820 0.054 0.000 2.536 110 A HA 0.543 4.863 4.320 -0.000 0.000 0.329 110 A C -0.492 177.104 177.584 0.021 0.000 1.321 110 A CA -0.519 51.539 52.037 0.036 0.000 0.804 110 A CB -0.092 18.930 19.000 0.036 0.000 1.126 110 A HN 0.633 nan 8.150 nan 0.000 0.480 111 I N 3.163 123.733 120.570 -0.001 0.000 2.598 111 I HA 0.267 4.437 4.170 -0.000 0.000 0.284 111 I C -0.162 175.963 176.117 0.013 0.000 1.140 111 I CA 0.220 61.512 61.300 -0.013 0.000 1.420 111 I CB 0.360 38.326 38.000 -0.057 0.000 1.387 111 I HN 0.644 nan 8.210 nan 0.000 0.553 112 L N 3.385 124.624 121.223 0.027 0.000 2.465 112 L HA 0.566 4.906 4.340 -0.000 0.000 0.257 112 L C -0.398 176.527 176.870 0.091 0.000 0.988 112 L CA -0.607 54.274 54.840 0.067 0.000 0.827 112 L CB 1.968 44.062 42.059 0.059 0.000 1.397 112 L HN 0.327 nan 8.230 nan 0.000 0.410 113 S N 1.031 116.827 115.700 0.159 0.000 2.409 113 S HA 0.506 4.976 4.470 -0.000 0.000 0.308 113 S C 0.289 174.970 174.600 0.135 0.000 1.080 113 S CA 0.083 58.399 58.200 0.192 0.000 1.081 113 S CB -0.594 62.795 63.200 0.315 0.000 1.009 113 S HN 1.034 nan 8.310 nan 0.000 0.502 114 T N 2.192 116.803 114.554 0.095 0.000 2.828 114 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 114 T C 1.393 176.132 174.700 0.066 0.000 1.019 114 T CA -0.188 61.955 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 0.629 nan 8.240 nan 0.000 0.531 115 S N -0.402 115.326 115.700 0.046 0.000 2.660 115 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 115 S C 1.098 175.715 174.600 0.029 0.000 0.966 115 S CA -0.106 58.112 58.200 0.032 0.000 0.940 115 S CB -0.269 62.939 63.200 0.014 0.000 0.773 115 S HN 0.648 nan 8.310 nan 0.000 0.535 116 K N 0.356 120.776 120.400 0.034 0.000 2.520 116 K HA 0.384 4.704 4.320 -0.000 0.000 0.206 116 K C 0.698 177.317 176.600 0.031 0.000 1.122 116 K CA 0.507 56.811 56.287 0.028 0.000 1.045 116 K CB 0.978 33.491 32.500 0.022 0.000 0.932 116 K HN 0.504 nan 8.250 nan 0.000 0.571 117 G N -0.159 108.667 108.800 0.042 0.000 2.384 117 G HA2 0.015 3.975 3.960 -0.000 0.000 0.150 117 G HA3 0.015 3.975 3.960 -0.000 0.000 0.150 117 G C -1.721 173.205 174.900 0.044 0.000 1.269 117 G CA -0.355 44.769 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 -0.190 175.897 176.094 -0.012 0.000 1.054 118 V CA -0.431 61.863 62.300 -0.010 0.000 0.882 118 V CB 1.281 33.047 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 2.403 119 L HA 0.721 5.061 4.340 -0.000 0.000 0.253 119 L C 0.434 177.311 176.870 0.012 0.000 1.045 119 L CA -0.709 54.136 54.840 0.008 0.000 0.845 119 L CB 2.803 44.873 42.059 0.018 0.000 1.447 119 L HN 0.769 nan 8.230 nan 0.000 0.411 120 T N -3.889 110.677 114.554 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 0.815 69.709 68.868 0.042 0.000 1.060 120 T HN 0.766 nan 8.240 nan 0.000 0.531 121 D N 0.888 121.309 120.400 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 1.325 55.344 54.000 0.031 0.000 0.828 121 D CB -0.376 40.443 40.800 0.032 0.000 0.963 121 D HN 0.653 nan 8.370 nan 0.000 0.450 122 R N 0.600 121.118 120.500 0.029 0.000 2.075 122 R HA -0.013 4.327 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 1.208 57.322 56.100 0.024 0.000 0.963 122 R CB -0.177 30.139 30.300 0.026 0.000 0.858 122 R HN 0.388 nan 8.270 nan 0.000 0.435 123 E N 0.742 120.957 120.200 0.025 0.000 2.077 123 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 123 E C 2.043 178.656 176.600 0.021 0.000 0.989 123 E CA 1.134 57.547 56.400 0.022 0.000 0.800 123 E CB -0.091 29.623 29.700 0.022 0.000 0.746 123 E HN 0.348 nan 8.360 nan 0.000 0.452 124 A N 1.439 124.273 122.820 0.023 0.000 1.969 124 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 124 A C 2.081 179.678 177.584 0.021 0.000 1.169 124 A CA 1.165 53.216 52.037 0.024 0.000 0.635 124 A CB -0.364 18.654 19.000 0.029 0.000 0.810 124 A HN 0.052 nan 8.150 nan 0.000 0.445 125 R N -0.196 120.316 120.500 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 1.654 57.764 56.100 0.017 0.000 0.973 125 R CB -0.197 30.112 30.300 0.015 0.000 0.869 125 R HN 0.562 nan 8.270 nan 0.000 0.440 126 K N 0.204 120.613 120.400 0.015 0.000 2.001 126 K HA -0.086 4.233 4.320 -0.000 0.000 0.208 126 K C 1.829 178.436 176.600 0.013 0.000 1.048 126 K CA 0.951 57.246 56.287 0.013 0.000 0.932 126 K CB 0.043 32.550 32.500 0.013 0.000 0.715 126 K HN 0.130 nan 8.250 nan 0.000 0.437 127 L N 0.722 121.954 121.223 0.014 0.000 2.362 127 L HA -0.007 4.332 4.340 -0.000 0.000 0.219 127 L C 0.956 177.834 176.870 0.013 0.000 1.134 127 L CA 1.708 56.556 54.840 0.014 0.000 0.807 127 L CB -1.423 40.645 42.059 0.015 0.000 0.927 127 L HN 0.656 nan 8.230 nan 0.000 0.447 128 G N 1.027 109.836 108.800 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 0.020 174.929 174.900 0.015 0.000 1.077 128 G CA 0.413 45.521 45.100 0.014 0.000 1.098 128 G HN 0.410 nan 8.290 nan 0.000 0.511 129 V N -2.018 117.908 119.914 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 -0.232 62.081 62.300 0.022 0.000 0.990 129 V CB 1.867 33.704 31.823 0.023 0.000 1.039 129 V HN 1.456 nan 8.190 nan 0.000 0.430 130 G N -0.036 108.783 108.800 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 -0.145 174.791 174.900 0.060 0.000 1.194 130 G CA -0.454 44.673 45.100 0.045 0.000 0.967 130 G HN 1.824 nan 8.290 nan 0.000 0.488 131 G N -1.333 107.520 108.800 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 -1.197 173.809 174.900 0.177 0.000 1.423 131 G CA -0.740 44.435 45.100 0.126 0.000 0.806 131 G HN 0.701 nan 8.290 nan 0.000 0.527 132 E N 0.174 120.520 120.200 0.243 0.000 2.406 132 E HA 0.116 4.465 4.350 -0.000 0.000 0.258 132 E C -0.023 176.622 176.600 0.075 0.000 1.043 132 E CA -0.386 56.123 56.400 0.181 0.000 0.929 132 E CB 0.468 30.292 29.700 0.205 0.000 0.969 132 E HN 0.433 nan 8.360 nan 0.000 0.462 133 L N 7.461 128.692 121.223 0.013 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 0.006 0.000 1.147 133 L CA -0.593 54.256 54.840 0.015 0.000 0.936 133 L CB 0.210 42.269 42.059 0.000 0.000 1.279 133 L HN 0.804 nan 8.230 nan 0.000 0.461 134 I N 3.864 124.464 120.570 0.050 0.000 2.179 134 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 134 I C 1.153 177.284 176.117 0.024 0.000 1.088 134 I CA 1.160 62.500 61.300 0.066 0.000 1.357 134 I CB -0.989 37.103 38.000 0.153 0.000 1.051 134 I HN 0.819 nan 8.210 nan 0.000 0.409 135 C N -0.989 118.319 119.300 0.013 0.000 3.271 135 C HA 0.649 5.109 4.460 -0.000 0.000 0.353 135 C C -1.522 173.470 174.990 0.003 0.000 1.510 135 C CA -0.973 58.042 59.018 -0.004 0.000 1.149 135 C CB 1.330 29.048 27.740 -0.037 0.000 1.713 135 C HN 0.447 nan 8.230 nan 0.000 0.421 136 E N -0.036 120.165 120.200 0.001 0.000 2.413 136 E HA 0.834 5.184 4.350 -0.000 0.000 0.277 136 E C -1.514 175.084 176.600 -0.003 0.000 0.958 136 E CA -0.737 55.692 56.400 0.048 0.000 0.779 136 E CB 1.468 31.258 29.700 0.150 0.000 1.278 136 E HN 1.152 nan 8.360 nan 0.000 0.456 137 V N 1.468 121.397 119.914 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 -0.566 61.627 62.300 -0.179 0.000 0.951 137 V CB 1.368 32.805 31.823 -0.643 0.000 1.031 137 V HN 0.854 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.292 121.300 -0.014 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.445 57.345 0.166 0.000 1.226 138 W CB 0.000 29.530 29.460 0.116 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535