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 1vov_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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N -0.444 120.773 121.223 -0.010 0.000 1.883 2 L HA 0.136 4.476 4.340 -0.000 0.000 0.221 2 L C 1.586 178.460 176.870 0.006 0.000 1.122 2 L CA 1.792 56.631 54.840 -0.002 0.000 1.006 2 L CB -0.924 41.135 42.059 0.001 0.000 0.960 2 L HN 0.924 nan 8.230 nan 0.000 0.533 3 T N -4.621 109.943 114.554 0.016 0.000 3.847 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.323 3 T C -1.245 173.475 174.700 0.033 0.000 0.888 3 T CA 0.055 62.167 62.100 0.020 0.000 1.157 3 T CB 0.191 69.067 68.868 0.012 0.000 1.070 3 T HN 0.485 nan 8.240 nan 0.000 0.538 4 D N 0.804 121.227 120.400 0.038 0.000 2.492 4 D HA 0.288 4.928 4.640 -0.000 0.000 0.229 4 D C -2.556 173.768 176.300 0.040 0.000 1.345 4 D CA -0.735 53.291 54.000 0.044 0.000 0.912 4 D CB 1.809 42.619 40.800 0.018 0.000 1.526 4 D HN 0.088 nan 8.370 nan 0.000 0.505 5 P HA -0.096 nan 4.420 nan 0.000 0.214 5 P C 2.007 179.294 177.300 -0.022 0.000 1.163 5 P CA 0.513 63.661 63.100 0.081 0.000 0.883 5 P CB 0.448 32.327 31.700 0.297 0.000 0.788 6 I N -0.083 120.426 120.570 -0.102 0.000 2.069 6 I HA -0.267 3.903 4.170 -0.000 0.000 0.237 6 I C 2.277 178.342 176.117 -0.085 0.000 1.053 6 I CA 2.164 63.371 61.300 -0.154 0.000 1.311 6 I CB -2.033 35.841 38.000 -0.209 0.000 1.030 6 I HN -0.075 nan 8.210 nan 0.000 0.398 7 A N 0.344 123.130 122.820 -0.057 0.000 1.908 7 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 7 A C 2.110 179.676 177.584 -0.029 0.000 1.181 7 A CA 2.294 54.311 52.037 -0.035 0.000 0.627 7 A CB -1.020 17.968 19.000 -0.020 0.000 0.818 7 A HN 0.465 nan 8.150 nan 0.000 0.445 8 D N -1.141 119.245 120.400 -0.024 0.000 2.133 8 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 8 D C 1.916 178.198 176.300 -0.030 0.000 0.997 8 D CA 1.906 55.894 54.000 -0.020 0.000 0.840 8 D CB -0.145 40.647 40.800 -0.012 0.000 0.947 8 D HN 0.483 nan 8.370 nan 0.000 0.452 9 M N -0.606 118.968 119.600 -0.043 0.000 2.156 9 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 9 M C 1.738 178.012 176.300 -0.044 0.000 1.067 9 M CA 1.100 56.370 55.300 -0.051 0.000 1.131 9 M CB 0.076 32.633 32.600 -0.072 0.000 1.368 9 M HN 0.070 nan 8.290 nan 0.000 0.416 10 L N -0.775 120.423 121.223 -0.042 0.000 2.191 10 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 10 L C 2.443 179.297 176.870 -0.028 0.000 1.103 10 L CA 1.547 56.370 54.840 -0.030 0.000 0.769 10 L CB -1.581 40.465 42.059 -0.023 0.000 0.908 10 L HN 0.480 nan 8.230 nan 0.000 0.438 11 T N -3.080 111.457 114.554 -0.028 0.000 2.894 11 T HA -0.059 4.291 4.350 -0.000 0.000 0.258 11 T C 2.028 176.710 174.700 -0.031 0.000 1.043 11 T CA 0.166 62.249 62.100 -0.029 0.000 1.141 11 T CB -0.225 68.630 68.868 -0.022 0.000 0.873 11 T HN 0.173 nan 8.240 nan 0.000 0.449 12 R N 0.691 121.175 120.500 -0.026 0.000 2.139 12 R HA 0.044 4.384 4.340 -0.000 0.000 0.243 12 R C 2.245 178.531 176.300 -0.024 0.000 1.145 12 R CA 1.561 57.648 56.100 -0.022 0.000 0.976 12 R CB -0.555 29.734 30.300 -0.019 0.000 0.866 12 R HN 0.506 nan 8.270 nan 0.000 0.449 13 I N -0.800 119.753 120.570 -0.028 0.000 2.867 13 I HA -0.072 4.098 4.170 -0.000 0.000 0.265 13 I C 2.103 178.193 176.117 -0.045 0.000 1.162 13 I CA 0.287 61.571 61.300 -0.027 0.000 1.471 13 I CB -0.044 37.943 38.000 -0.021 0.000 1.123 13 I HN -0.033 nan 8.210 nan 0.000 0.440 14 R N 1.369 121.836 120.500 -0.055 0.000 2.343 14 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 14 R C 0.608 176.849 176.300 -0.098 0.000 1.023 14 R CA 0.556 56.604 56.100 -0.086 0.000 1.084 14 R CB -0.059 30.196 30.300 -0.074 0.000 0.956 14 R HN 0.407 nan 8.270 nan 0.000 0.478 15 N N -2.151 116.502 118.700 -0.079 0.000 2.008 15 N HA 0.068 4.808 4.740 -0.000 0.000 0.228 15 N C 0.175 175.643 175.510 -0.070 0.000 1.375 15 N CA 0.462 53.466 53.050 -0.077 0.000 0.856 15 N CB 1.112 39.568 38.487 -0.052 0.000 1.096 15 N HN 0.121 nan 8.380 nan 0.000 0.489 16 A N 0.876 123.664 122.820 -0.053 0.000 1.983 16 A HA 0.073 4.393 4.320 -0.000 0.000 0.207 16 A C 2.199 179.767 177.584 -0.025 0.000 1.412 16 A CA 1.633 53.655 52.037 -0.025 0.000 0.750 16 A CB -0.992 18.013 19.000 0.008 0.000 1.047 16 A HN 0.221 nan 8.150 nan 0.000 0.504 17 T N -0.907 113.652 114.554 0.009 0.000 2.652 17 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 17 T C 1.955 176.524 174.700 -0.218 0.000 1.039 17 T CA 1.667 63.849 62.100 0.135 0.000 1.153 17 T CB -0.403 68.569 68.868 0.174 0.000 0.863 17 T HN 0.274 nan 8.240 nan 0.000 0.428 18 R N 1.294 121.601 120.500 -0.321 0.000 2.103 18 R HA -0.012 4.328 4.340 -0.000 0.000 0.242 18 R C 2.636 178.415 176.300 -0.868 0.000 1.142 18 R CA 1.507 57.251 56.100 -0.594 0.000 0.960 18 R CB -1.081 28.993 30.300 -0.377 0.000 0.858 18 R HN 0.633 nan 8.270 nan 0.000 0.439 19 V N -3.631 115.988 119.914 -0.492 0.000 3.623 19 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 19 V C -0.582 175.420 176.094 -0.153 0.000 1.248 19 V CA -0.555 61.577 62.300 -0.279 0.000 1.156 19 V CB -1.167 30.586 31.823 -0.116 0.000 0.870 19 V HN 0.377 nan 8.190 nan 0.000 0.453 20 Y N -0.066 120.203 120.300 -0.051 0.000 2.758 20 Y HA -0.167 4.383 4.550 -0.000 0.000 0.065 20 Y C 1.082 177.003 175.900 0.034 0.000 1.918 20 Y CA 0.548 58.625 58.100 -0.039 0.000 1.209 20 Y CB -1.549 36.800 38.460 -0.185 0.000 1.864 20 Y HN 0.276 nan 8.280 nan 0.000 0.294 21 K N 1.858 122.377 120.400 0.199 0.000 3.216 21 K HA 0.347 4.667 4.320 -0.000 0.000 0.207 21 K C 1.389 178.090 176.600 0.168 0.000 1.115 21 K CA 0.937 57.309 56.287 0.141 0.000 1.370 21 K CB 0.290 32.849 32.500 0.099 0.000 1.892 21 K HN 0.717 nan 8.250 nan 0.000 0.473 22 E N -1.105 119.196 120.200 0.169 0.000 2.876 22 E HA 0.041 4.391 4.350 -0.000 0.000 0.286 22 E C -0.369 176.340 176.600 0.183 0.000 1.128 22 E CA 0.008 56.511 56.400 0.173 0.000 2.071 22 E CB 0.437 30.213 29.700 0.126 0.000 2.256 22 E HN 0.136 nan 8.360 nan 0.000 1.056 23 S N -0.682 115.104 115.700 0.143 0.000 2.751 23 S HA 0.673 5.143 4.470 -0.000 0.000 0.310 23 S C -1.173 173.462 174.600 0.058 0.000 1.128 23 S CA 0.160 58.434 58.200 0.122 0.000 0.931 23 S CB 1.950 65.226 63.200 0.128 0.000 1.177 23 S HN 0.214 nan 8.310 nan 0.000 0.530 24 T N 1.066 115.623 114.554 0.005 0.000 3.172 24 T HA 0.444 4.794 4.350 -0.000 0.000 0.320 24 T C -2.274 172.412 174.700 -0.023 0.000 1.085 24 T CA -0.534 61.564 62.100 -0.002 0.000 1.052 24 T CB 1.139 70.002 68.868 -0.008 0.000 1.107 24 T HN 0.484 nan 8.240 nan 0.000 0.458 25 D N 3.249 123.670 120.400 0.035 0.000 2.479 25 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 25 D C -0.246 176.154 176.300 0.167 0.000 1.119 25 D CA -0.063 54.006 54.000 0.116 0.000 0.922 25 D CB 1.265 42.166 40.800 0.168 0.000 1.014 25 D HN 0.415 nan 8.370 nan 0.000 0.510 26 V N 3.368 123.277 119.914 -0.009 0.000 2.465 26 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 26 V C -2.360 173.606 176.094 -0.214 0.000 1.045 26 V CA -2.316 59.918 62.300 -0.110 0.000 0.938 26 V CB 1.463 33.208 31.823 -0.131 0.000 0.986 26 V HN 0.304 nan 8.190 nan 0.000 0.467 27 P HA 0.010 nan 4.420 nan 0.000 0.264 27 P C -0.010 177.146 177.300 -0.240 0.000 1.173 27 P CA 0.602 63.437 63.100 -0.442 0.000 0.761 27 P CB 0.511 31.975 31.700 -0.395 0.000 0.794 28 A N 2.174 124.883 122.820 -0.185 0.000 2.291 28 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 28 A C 0.772 178.300 177.584 -0.094 0.000 1.262 28 A CA 0.205 52.165 52.037 -0.128 0.000 0.867 28 A CB -1.195 17.759 19.000 -0.076 0.000 0.888 28 A HN 0.580 nan 8.150 nan 0.000 0.487 29 S N -0.436 115.207 115.700 -0.095 0.000 2.579 29 S HA 0.242 4.712 4.470 -0.000 0.000 0.275 29 S C 1.194 175.787 174.600 -0.012 0.000 1.345 29 S CA -0.658 57.513 58.200 -0.050 0.000 1.031 29 S CB 0.803 63.976 63.200 -0.046 0.000 0.892 29 S HN 0.442 nan 8.310 nan 0.000 0.529 30 R N 0.746 121.261 120.500 0.025 0.000 2.083 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 30 R C 1.653 178.026 176.300 0.121 0.000 1.137 30 R CA 1.191 57.326 56.100 0.059 0.000 0.951 30 R CB -1.458 28.888 30.300 0.077 0.000 0.851 30 R HN 0.721 nan 8.270 nan 0.000 0.434 31 F N 1.295 121.206 119.950 -0.066 0.000 2.346 31 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 31 F C 0.634 176.387 175.800 -0.079 0.000 1.070 31 F CA 1.364 59.325 58.000 -0.065 0.000 1.407 31 F CB 0.065 39.029 39.000 -0.061 0.000 1.072 31 F HN 0.001 nan 8.300 nan 0.000 0.543 32 K N -0.984 119.431 120.400 0.025 0.000 3.257 32 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 32 K C 0.469 176.996 176.600 -0.121 0.000 1.089 32 K CA 0.066 56.310 56.287 -0.072 0.000 0.959 32 K CB 0.622 33.082 32.500 -0.066 0.000 0.719 32 K HN 0.129 nan 8.250 nan 0.000 0.446 33 E N -0.064 120.070 120.200 -0.110 0.000 2.267 33 E HA -0.049 4.301 4.350 -0.000 0.000 0.186 33 E C 0.742 177.294 176.600 -0.079 0.000 0.954 33 E CA 0.210 56.514 56.400 -0.160 0.000 1.414 33 E CB 0.424 30.021 29.700 -0.172 0.000 2.698 33 E HN 0.293 nan 8.360 nan 0.000 0.927 34 E N 1.437 121.609 120.200 -0.046 0.000 1.998 34 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 34 E C 1.880 178.465 176.600 -0.025 0.000 1.003 34 E CA 1.701 58.090 56.400 -0.018 0.000 0.829 34 E CB -0.153 29.540 29.700 -0.012 0.000 0.777 34 E HN 0.342 nan 8.360 nan 0.000 0.460 35 I N 1.509 122.042 120.570 -0.061 0.000 2.530 35 I HA -0.258 3.912 4.170 -0.000 0.000 0.257 35 I C 2.513 178.581 176.117 -0.081 0.000 1.179 35 I CA 0.479 61.730 61.300 -0.081 0.000 1.440 35 I CB -0.270 37.661 38.000 -0.114 0.000 1.087 35 I HN 0.283 nan 8.210 nan 0.000 0.440 36 L N 0.658 121.854 121.223 -0.046 0.000 2.263 36 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 36 L C 2.758 179.743 176.870 0.192 0.000 1.111 36 L CA 1.173 56.038 54.840 0.041 0.000 0.773 36 L CB -0.456 41.561 42.059 -0.070 0.000 0.906 36 L HN 0.299 nan 8.230 nan 0.000 0.439 37 R N 0.764 121.337 120.500 0.121 0.000 2.120 37 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 37 R C 1.797 178.077 176.300 -0.033 0.000 1.123 37 R CA 1.116 57.258 56.100 0.071 0.000 0.975 37 R CB -0.152 30.175 30.300 0.045 0.000 0.866 37 R HN 0.393 nan 8.270 nan 0.000 0.446 38 I N 1.470 121.983 120.570 -0.095 0.000 3.605 38 I HA -0.078 4.092 4.170 -0.000 0.000 0.301 38 I C 0.573 176.450 176.117 -0.401 0.000 1.267 38 I CA -0.037 61.157 61.300 -0.176 0.000 1.236 38 I CB 0.035 37.916 38.000 -0.197 0.000 1.010 38 I HN 0.126 nan 8.210 nan 0.000 0.491 39 L N 2.339 123.393 121.223 -0.281 0.000 2.873 39 L HA 0.240 4.580 4.340 -0.000 0.000 0.252 39 L C 0.658 177.615 176.870 0.146 0.000 1.266 39 L CA 0.371 55.047 54.840 -0.274 0.000 1.111 39 L CB -0.973 41.079 42.059 -0.011 0.000 1.440 39 L HN 0.358 nan 8.230 nan 0.000 0.427 40 A N -0.372 122.626 122.820 0.297 0.000 2.881 40 A HA 0.466 4.786 4.320 -0.000 0.000 0.265 40 A C 0.439 178.195 177.584 0.287 0.000 1.297 40 A CA -0.470 51.758 52.037 0.319 0.000 0.989 40 A CB 0.370 19.432 19.000 0.102 0.000 1.421 40 A HN 0.335 nan 8.150 nan 0.000 0.688 41 R N -0.041 120.722 120.500 0.438 0.000 3.609 41 R HA 0.327 4.667 4.340 -0.000 0.000 0.149 41 R C 0.768 177.112 176.300 0.073 0.000 0.948 41 R CA 0.643 56.898 56.100 0.259 0.000 1.014 41 R CB 0.353 30.881 30.300 0.380 0.000 1.404 41 R HN 0.352 nan 8.270 nan 0.000 0.493 42 E N -0.662 119.483 120.200 -0.092 0.000 2.601 42 E HA 0.325 4.675 4.350 -0.000 0.000 0.219 42 E C -0.703 175.666 176.600 -0.385 0.000 0.964 42 E CA 0.449 56.731 56.400 -0.197 0.000 1.050 42 E CB 1.974 31.597 29.700 -0.128 0.000 1.068 42 E HN 0.418 nan 8.360 nan 0.000 0.496 43 G N 0.960 109.342 108.800 -0.695 0.000 2.246 43 G HA2 0.136 4.096 3.960 -0.000 0.000 0.196 43 G HA3 0.136 4.096 3.960 -0.000 0.000 0.196 43 G C -0.675 173.695 174.900 -0.883 0.000 2.264 43 G CA -0.725 44.014 45.100 -0.602 0.000 1.089 43 G HN 0.027 nan 8.290 nan 0.000 0.599 44 F N 0.847 120.798 119.950 0.003 0.000 1.904 44 F HA 0.674 5.201 4.527 -0.000 0.000 0.223 44 F C 1.040 176.827 175.800 -0.021 0.000 1.258 44 F CA 0.341 58.337 58.000 -0.007 0.000 1.285 44 F CB 0.114 39.120 39.000 0.009 0.000 1.935 44 F HN 0.539 nan 8.300 nan 0.000 0.174 45 I N -2.169 118.550 120.570 0.248 0.000 3.181 45 I HA 0.432 4.602 4.170 -0.000 0.000 0.311 45 I C -0.281 175.900 176.117 0.107 0.000 1.287 45 I CA -0.949 60.436 61.300 0.143 0.000 0.958 45 I CB 2.568 40.669 38.000 0.169 0.000 1.294 45 I HN 0.090 nan 8.210 nan 0.000 0.467 46 K N 1.568 122.022 120.400 0.090 0.000 2.525 46 K HA 0.380 4.700 4.320 -0.000 0.000 0.192 46 K C 0.690 177.291 176.600 0.002 0.000 1.029 46 K CA 0.682 56.992 56.287 0.039 0.000 1.029 46 K CB -0.026 32.480 32.500 0.010 0.000 0.814 46 K HN 0.962 nan 8.250 nan 0.000 0.503 47 G N 0.528 109.320 108.800 -0.013 0.000 2.301 47 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.194 47 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.194 47 G C -1.533 173.240 174.900 -0.212 0.000 1.266 47 G CA -0.483 44.416 45.100 -0.335 0.000 1.210 47 G HN 0.172 nan 8.290 nan 0.000 0.524 48 Y N -2.016 118.352 120.300 0.113 0.000 2.852 48 Y HA 0.792 5.342 4.550 -0.000 0.000 0.350 48 Y C -1.004 174.924 175.900 0.047 0.000 1.272 48 Y CA -1.272 56.824 58.100 -0.007 0.000 1.086 48 Y CB 0.316 38.669 38.460 -0.180 0.000 1.408 48 Y HN 0.669 nan 8.280 nan 0.000 0.447 49 E N 0.658 121.020 120.200 0.270 0.000 2.336 49 E HA 0.521 4.871 4.350 -0.000 0.000 0.267 49 E C -1.041 175.645 176.600 0.143 0.000 0.906 49 E CA -1.182 55.340 56.400 0.203 0.000 0.781 49 E CB 2.315 32.119 29.700 0.173 0.000 1.261 49 E HN 0.670 nan 8.360 nan 0.000 0.436 50 R N 0.112 120.681 120.500 0.115 0.000 2.560 50 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 50 R C 0.262 176.597 176.300 0.058 0.000 1.074 50 R CA -0.428 55.716 56.100 0.073 0.000 1.140 50 R CB 0.696 31.036 30.300 0.066 0.000 1.073 50 R HN 0.240 nan 8.270 nan 0.000 0.527 51 V N -0.186 119.759 119.914 0.050 0.000 3.426 51 V HA 0.410 4.530 4.120 -0.000 0.000 0.305 51 V C -1.272 174.850 176.094 0.048 0.000 1.350 51 V CA -0.866 61.463 62.300 0.048 0.000 1.013 51 V CB 2.248 34.102 31.823 0.052 0.000 1.191 51 V HN 0.732 nan 8.190 nan 0.000 0.479 52 D N -0.304 120.124 120.400 0.046 0.000 2.470 52 D HA 0.600 5.240 4.640 -0.000 0.000 0.233 52 D C -1.397 174.931 176.300 0.048 0.000 1.372 52 D CA 0.010 54.036 54.000 0.044 0.000 0.994 52 D CB 1.916 42.733 40.800 0.028 0.000 1.377 52 D HN 0.331 nan 8.370 nan 0.000 0.586 53 V N 2.313 122.275 119.914 0.080 0.000 2.629 53 V HA 0.255 4.375 4.120 -0.000 0.000 0.263 53 V C -1.007 175.139 176.094 0.087 0.000 0.959 53 V CA -0.958 61.397 62.300 0.092 0.000 0.869 53 V CB 1.004 32.931 31.823 0.174 0.000 1.060 53 V HN 0.673 nan 8.190 nan 0.000 0.474 54 D N 3.755 124.184 120.400 0.049 0.000 4.478 54 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 54 D C 1.263 177.580 176.300 0.027 0.000 1.056 54 D CA 1.963 55.984 54.000 0.035 0.000 1.245 54 D CB -0.608 40.215 40.800 0.037 0.000 0.794 54 D HN 1.181 nan 8.370 nan 0.000 0.394 55 G N 2.400 111.211 108.800 0.018 0.000 3.434 55 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.343 55 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.343 55 G C 0.268 175.173 174.900 0.009 0.000 1.240 55 G CA 0.996 46.101 45.100 0.009 0.000 0.996 55 G HN 0.587 nan 8.290 nan 0.000 0.650 56 K N 3.650 124.049 120.400 -0.001 0.000 2.273 56 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 56 K C -1.471 175.130 176.600 0.001 0.000 1.089 56 K CA -1.255 55.024 56.287 -0.013 0.000 0.909 56 K CB 1.447 33.922 32.500 -0.042 0.000 1.123 56 K HN 0.403 nan 8.250 nan 0.000 0.473 57 P HA -0.019 nan 4.420 nan 0.000 0.288 57 P C -0.135 177.220 177.300 0.092 0.000 1.291 57 P CA -0.098 63.067 63.100 0.109 0.000 0.766 57 P CB 0.521 32.271 31.700 0.083 0.000 1.242 58 Y N -1.102 119.169 120.300 -0.049 0.000 2.979 58 Y HA 0.526 5.076 4.550 -0.000 0.000 0.458 58 Y C 0.691 176.527 175.900 -0.107 0.000 1.310 58 Y CA -0.025 58.033 58.100 -0.070 0.000 1.777 58 Y CB -0.313 38.111 38.460 -0.060 0.000 1.606 58 Y HN 0.039 nan 8.280 nan 0.000 0.769 59 L N 0.496 121.771 121.223 0.086 0.000 2.710 59 L HA 0.315 4.655 4.340 -0.000 0.000 0.262 59 L C -0.718 176.087 176.870 -0.108 0.000 0.940 59 L CA -0.635 54.149 54.840 -0.094 0.000 0.944 59 L CB 1.634 43.534 42.059 -0.265 0.000 1.348 59 L HN 0.287 nan 8.230 nan 0.000 0.425 60 R N 2.560 122.985 120.500 -0.125 0.000 4.902 60 R HA 0.178 4.518 4.340 -0.000 0.000 0.201 60 R C -0.341 175.593 176.300 -0.610 0.000 2.020 60 R CA -0.175 55.780 56.100 -0.242 0.000 1.674 60 R CB -0.751 29.474 30.300 -0.125 0.000 1.349 60 R HN 0.247 nan 8.270 nan 0.000 0.813 61 V N 2.048 121.728 119.914 -0.390 0.000 2.763 61 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 61 V C 0.394 176.219 176.094 -0.449 0.000 1.059 61 V CA 0.316 62.409 62.300 -0.344 0.000 1.138 61 V CB -0.061 31.666 31.823 -0.160 0.000 0.940 61 V HN 0.264 nan 8.190 nan 0.000 0.489 62 Y N 3.493 123.856 120.300 0.105 0.000 2.545 62 Y HA 0.666 5.216 4.550 -0.000 0.000 0.324 62 Y C -0.077 175.827 175.900 0.007 0.000 1.220 62 Y CA -1.490 56.644 58.100 0.056 0.000 1.290 62 Y CB 0.812 39.301 38.460 0.050 0.000 1.355 62 Y HN 0.310 nan 8.280 nan 0.000 0.516 63 L N 2.345 123.663 121.223 0.159 0.000 2.356 63 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 63 L C -0.213 176.484 176.870 -0.289 0.000 1.029 63 L CA -0.476 54.317 54.840 -0.078 0.000 0.897 63 L CB 0.433 42.540 42.059 0.080 0.000 1.256 63 L HN 0.402 nan 8.230 nan 0.000 0.444 64 K N 2.100 122.273 120.400 -0.378 0.000 2.138 64 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 64 K C -0.710 175.557 176.600 -0.556 0.000 0.965 64 K CA -0.175 55.938 56.287 -0.289 0.000 0.868 64 K CB 1.484 33.943 32.500 -0.067 0.000 1.083 64 K HN 0.357 nan 8.250 nan 0.000 0.443 65 Y N 0.833 121.194 120.300 0.103 0.000 3.312 65 Y HA 0.329 4.879 4.550 -0.000 0.000 0.180 65 Y C 1.082 177.016 175.900 0.057 0.000 0.891 65 Y CA 0.195 58.359 58.100 0.106 0.000 1.762 65 Y CB 0.389 38.958 38.460 0.183 0.000 1.441 65 Y HN 0.808 nan 8.280 nan 0.000 0.362 66 G N -0.178 108.770 108.800 0.246 0.000 2.455 66 G HA2 0.290 4.250 3.960 -0.000 0.000 0.223 66 G HA3 0.290 4.250 3.960 -0.000 0.000 0.223 66 G C -2.596 172.351 174.900 0.080 0.000 1.226 66 G CA -0.281 44.889 45.100 0.116 0.000 0.948 66 G HN 0.053 nan 8.290 nan 0.000 0.478 67 P HA 0.512 nan 4.420 nan 0.000 0.337 67 P C -0.330 176.960 177.300 -0.016 0.000 1.404 67 P CA -0.120 62.985 63.100 0.009 0.000 0.864 67 P CB 0.728 32.429 31.700 0.002 0.000 2.124 68 R N -2.292 118.191 120.500 -0.028 0.000 3.076 68 R HA 0.726 5.066 4.340 -0.000 0.000 0.239 68 R C -0.016 176.265 176.300 -0.031 0.000 1.392 68 R CA -0.882 55.188 56.100 -0.050 0.000 1.044 68 R CB 1.340 31.604 30.300 -0.062 0.000 1.389 68 R HN 0.265 nan 8.270 nan 0.000 0.498 69 R N 0.668 121.148 120.500 -0.034 0.000 2.548 69 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 69 R C -1.205 175.082 176.300 -0.021 0.000 1.061 69 R CA -0.745 55.342 56.100 -0.021 0.000 0.915 69 R CB 2.535 32.827 30.300 -0.013 0.000 1.210 69 R HN 0.490 nan 8.270 nan 0.000 0.442 70 Q N 1.158 120.949 119.800 -0.016 0.000 2.296 70 Q HA 0.434 4.774 4.340 -0.000 0.000 0.262 70 Q C 0.286 176.280 176.000 -0.010 0.000 0.981 70 Q CA 0.458 56.252 55.803 -0.014 0.000 0.905 70 Q CB 1.607 30.338 28.738 -0.012 0.000 1.186 70 Q HN 0.926 nan 8.270 nan 0.000 0.399 71 G N 3.172 111.966 108.800 -0.010 0.000 2.332 71 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.265 71 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.265 71 G C -2.787 172.110 174.900 -0.005 0.000 1.329 71 G CA -1.019 44.078 45.100 -0.006 0.000 0.949 71 G HN 0.538 nan 8.290 nan 0.000 0.476 72 P HA 0.369 nan 4.420 nan 0.000 0.264 72 P C -1.083 176.216 177.300 -0.001 0.000 1.236 72 P CA 0.599 63.699 63.100 0.000 0.000 0.811 72 P CB 0.069 31.772 31.700 0.005 0.000 0.840 73 D N 1.756 122.152 120.400 -0.006 0.000 6.041 73 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 73 D C -2.234 174.056 176.300 -0.018 0.000 1.667 73 D CA 0.184 54.178 54.000 -0.010 0.000 1.478 73 D CB -0.940 39.858 40.800 -0.003 0.000 0.683 73 D HN 0.387 nan 8.370 nan 0.000 0.375 74 P HA 0.363 nan 4.420 nan 0.000 0.281 74 P C -0.255 176.999 177.300 -0.077 0.000 1.252 74 P CA -0.228 62.843 63.100 -0.047 0.000 0.778 74 P CB 0.965 32.636 31.700 -0.049 0.000 0.895 75 R N 2.770 123.216 120.500 -0.090 0.000 2.710 75 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 75 R C -2.849 173.338 176.300 -0.187 0.000 1.021 75 R CA -2.325 53.675 56.100 -0.166 0.000 0.889 75 R CB 0.951 31.205 30.300 -0.077 0.000 1.243 75 R HN 0.253 nan 8.270 nan 0.000 0.464 76 P HA 0.013 nan 4.420 nan 0.000 0.263 76 P C -0.240 177.040 177.300 -0.034 0.000 1.195 76 P CA 0.149 63.084 63.100 -0.274 0.000 0.762 76 P CB 0.509 31.824 31.700 -0.642 0.000 0.799 77 E N 2.937 123.150 120.200 0.021 0.000 2.404 77 E HA -0.001 4.349 4.350 -0.000 0.000 0.261 77 E C -0.475 176.218 176.600 0.156 0.000 1.074 77 E CA -0.209 56.231 56.400 0.068 0.000 0.917 77 E CB 0.384 30.106 29.700 0.037 0.000 0.965 77 E HN 0.320 nan 8.360 nan 0.000 0.433 78 Q N 3.234 123.133 119.800 0.165 0.000 2.339 78 Q HA 0.157 4.497 4.340 -0.000 0.000 0.268 78 Q C 0.685 176.770 176.000 0.143 0.000 1.027 78 Q CA -0.326 55.617 55.803 0.234 0.000 0.759 78 Q CB 1.900 30.854 28.738 0.359 0.000 1.244 78 Q HN 0.495 nan 8.270 nan 0.000 0.464 79 V N 2.149 122.128 119.914 0.108 0.000 2.287 79 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 79 V C 1.073 177.195 176.094 0.047 0.000 1.053 79 V CA 1.722 64.036 62.300 0.022 0.000 1.027 79 V CB -0.092 31.696 31.823 -0.058 0.000 0.646 79 V HN 0.589 nan 8.190 nan 0.000 0.447 80 I N -1.244 119.385 120.570 0.098 0.000 2.412 80 I HA 0.363 4.533 4.170 -0.000 0.000 0.296 80 I C 0.654 176.878 176.117 0.178 0.000 0.987 80 I CA -0.246 61.127 61.300 0.123 0.000 1.180 80 I CB 1.572 39.640 38.000 0.112 0.000 1.340 80 I HN 0.033 nan 8.210 nan 0.000 0.455 81 H N 2.645 121.722 119.070 0.012 0.000 3.457 81 H HA 0.336 4.892 4.556 -0.000 0.000 0.255 81 H C -0.684 174.491 175.328 -0.254 0.000 1.082 81 H CA 0.238 56.246 56.048 -0.068 0.000 1.189 81 H CB 0.532 30.292 29.762 -0.003 0.000 1.511 81 H HN 0.609 nan 8.280 nan 0.000 0.527 82 H N -0.987 118.004 119.070 -0.132 0.000 2.990 82 H HA 0.572 5.128 4.556 -0.000 0.000 0.343 82 H C -1.382 173.945 175.328 -0.002 0.000 1.270 82 H CA -0.499 55.455 56.048 -0.157 0.000 1.118 82 H CB 2.385 31.922 29.762 -0.374 0.000 1.861 82 H HN 0.103 nan 8.280 nan 0.000 0.544 83 I N 0.495 121.158 120.570 0.155 0.000 2.721 83 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 83 I C -1.963 174.218 176.117 0.106 0.000 1.674 83 I CA -0.434 60.940 61.300 0.123 0.000 0.993 83 I CB 1.513 39.552 38.000 0.064 0.000 1.448 83 I HN 0.680 nan 8.210 nan 0.000 0.500 84 R N 6.131 126.685 120.500 0.089 0.000 3.958 84 R HA 0.183 4.523 4.340 -0.000 0.000 0.304 84 R C -1.490 174.832 176.300 0.037 0.000 1.016 84 R CA -0.715 55.424 56.100 0.065 0.000 1.222 84 R CB 1.102 31.463 30.300 0.101 0.000 1.304 84 R HN 0.865 nan 8.270 nan 0.000 0.462 85 R N 4.844 125.348 120.500 0.006 0.000 2.486 85 R HA -0.003 4.337 4.340 -0.000 0.000 0.303 85 R C 0.555 176.847 176.300 -0.012 0.000 0.958 85 R CA 0.579 56.667 56.100 -0.020 0.000 1.077 85 R CB 0.342 30.616 30.300 -0.043 0.000 0.921 85 R HN 0.633 nan 8.270 nan 0.000 0.406 86 I N 1.798 122.356 120.570 -0.019 0.000 3.265 86 I HA -0.038 4.132 4.170 -0.000 0.000 0.282 86 I C 1.022 177.117 176.117 -0.035 0.000 1.207 86 I CA 0.275 61.565 61.300 -0.017 0.000 1.449 86 I CB 0.328 38.320 38.000 -0.013 0.000 1.121 86 I HN 0.448 nan 8.210 nan 0.000 0.442 87 S N 2.203 117.866 115.700 -0.061 0.000 3.681 87 S HA 0.239 4.709 4.470 -0.000 0.000 0.203 87 S C 0.142 174.701 174.600 -0.068 0.000 1.408 87 S CA -0.661 57.490 58.200 -0.082 0.000 0.942 87 S CB -0.623 62.492 63.200 -0.141 0.000 1.437 87 S HN 0.034 nan 8.310 nan 0.000 0.482 88 K N 3.434 123.810 120.400 -0.039 0.000 2.276 88 K HA 0.256 4.576 4.320 -0.000 0.000 0.259 88 K C -2.397 174.194 176.600 -0.016 0.000 1.001 88 K CA -1.630 54.642 56.287 -0.026 0.000 0.927 88 K CB -0.201 32.293 32.500 -0.010 0.000 0.969 88 K HN 0.306 nan 8.250 nan 0.000 0.490 89 P HA -0.056 nan 4.420 nan 0.000 0.263 89 P C 0.529 177.845 177.300 0.026 0.000 1.195 89 P CA 0.847 63.962 63.100 0.026 0.000 0.762 89 P CB 0.835 32.566 31.700 0.051 0.000 0.799 90 G N 4.046 112.865 108.800 0.033 0.000 2.956 90 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 90 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 90 G C 0.774 175.694 174.900 0.033 0.000 1.316 90 G CA -0.431 44.690 45.100 0.034 0.000 0.819 90 G HN 0.601 nan 8.290 nan 0.000 0.544 91 R N 1.870 122.382 120.500 0.020 0.000 4.518 91 R HA 0.422 4.762 4.340 -0.000 0.000 0.243 91 R C 0.670 176.972 176.300 0.004 0.000 1.720 91 R CA -0.445 55.665 56.100 0.017 0.000 1.526 91 R CB -0.611 29.694 30.300 0.008 0.000 1.425 91 R HN 0.398 nan 8.270 nan 0.000 0.787 92 R N -0.552 119.959 120.500 0.018 0.000 2.679 92 R HA 0.156 4.496 4.340 -0.000 0.000 0.268 92 R C -0.510 175.761 176.300 -0.048 0.000 1.044 92 R CA 0.295 56.373 56.100 -0.037 0.000 1.105 92 R CB 0.731 31.059 30.300 0.048 0.000 0.989 92 R HN -0.015 nan 8.270 nan 0.000 0.447 93 V N 4.548 124.328 119.914 -0.224 0.000 2.638 93 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 93 V C -1.039 174.858 176.094 -0.327 0.000 1.052 93 V CA -0.714 61.502 62.300 -0.141 0.000 0.885 93 V CB 1.344 33.117 31.823 -0.084 0.000 0.999 93 V HN 0.645 nan 8.190 nan 0.000 0.424 94 Y N 2.796 123.096 120.300 -0.001 0.000 2.805 94 Y HA 0.867 5.417 4.550 -0.000 0.000 0.321 94 Y C 0.506 176.406 175.900 -0.000 0.000 1.203 94 Y CA -0.598 57.502 58.100 -0.000 0.000 1.165 94 Y CB 1.784 40.245 38.460 0.001 0.000 1.371 94 Y HN 0.510 nan 8.280 nan 0.000 0.564 95 V N -2.557 117.473 119.914 0.192 0.000 4.821 95 V HA 1.082 5.202 4.120 -0.000 0.000 0.304 95 V C -0.380 175.760 176.094 0.077 0.000 1.525 95 V CA -0.220 62.139 62.300 0.098 0.000 0.847 95 V CB 1.111 32.970 31.823 0.060 0.000 1.269 95 V HN 0.982 nan 8.190 nan 0.000 0.454 96 G N -1.665 107.164 108.800 0.050 0.000 2.827 96 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 96 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 96 G C 0.151 175.068 174.900 0.028 0.000 1.362 96 G CA 0.221 45.342 45.100 0.034 0.000 0.809 96 G HN 1.286 nan 8.290 nan 0.000 0.522 97 V N 0.176 120.102 119.914 0.020 0.000 2.261 97 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 97 V C 2.429 178.532 176.094 0.016 0.000 1.047 97 V CA 2.765 65.076 62.300 0.017 0.000 1.015 97 V CB -0.518 31.313 31.823 0.013 0.000 0.642 97 V HN 0.686 nan 8.190 nan 0.000 0.446 98 K N -0.513 119.895 120.400 0.013 0.000 2.305 98 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 98 K C 1.700 178.307 176.600 0.012 0.000 1.047 98 K CA 1.002 57.296 56.287 0.011 0.000 0.976 98 K CB -0.032 32.473 32.500 0.008 0.000 0.765 98 K HN 0.615 nan 8.250 nan 0.000 0.474 99 E N 1.012 121.222 120.200 0.016 0.000 2.512 99 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 99 E C -0.090 176.521 176.600 0.018 0.000 1.083 99 E CA -0.010 56.401 56.400 0.017 0.000 0.873 99 E CB -0.043 29.670 29.700 0.023 0.000 0.897 99 E HN 0.277 nan 8.360 nan 0.000 0.514 100 I N 4.037 124.618 120.570 0.018 0.000 2.618 100 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 100 I C -1.720 174.406 176.117 0.014 0.000 1.146 100 I CA -1.777 59.534 61.300 0.018 0.000 1.425 100 I CB 0.110 38.121 38.000 0.019 0.000 1.383 100 I HN -0.144 nan 8.210 nan 0.000 0.562 101 P HA 0.042 nan 4.420 nan 0.000 0.265 101 P C -0.550 176.758 177.300 0.013 0.000 1.193 101 P CA 0.004 63.110 63.100 0.010 0.000 0.765 101 P CB 0.532 32.238 31.700 0.010 0.000 0.823 102 R N 1.131 121.637 120.500 0.010 0.000 2.616 102 R HA 0.219 4.559 4.340 -0.000 0.000 0.427 102 R C 0.066 176.372 176.300 0.010 0.000 1.030 102 R CA -0.506 55.601 56.100 0.011 0.000 1.133 102 R CB 0.364 30.669 30.300 0.008 0.000 1.444 102 R HN 0.231 nan 8.270 nan 0.000 0.578 103 V N 2.216 122.135 119.914 0.010 0.000 2.975 103 V HA -0.191 3.929 4.120 -0.000 0.000 0.300 103 V C 1.288 177.391 176.094 0.016 0.000 1.186 103 V CA 0.503 62.807 62.300 0.006 0.000 1.311 103 V CB 0.163 31.991 31.823 0.009 0.000 0.917 103 V HN 0.593 nan 8.190 nan 0.000 0.512 104 R N 1.058 121.564 120.500 0.010 0.000 4.010 104 R HA -0.218 4.122 4.340 -0.000 0.000 0.409 104 R C 0.904 177.213 176.300 0.016 0.000 1.120 104 R CA 1.177 57.290 56.100 0.020 0.000 1.244 104 R CB -1.564 28.762 30.300 0.044 0.000 1.799 104 R HN 0.962 nan 8.270 nan 0.000 0.559 105 R N 0.169 120.676 120.500 0.012 0.000 3.079 105 R HA -0.221 4.119 4.340 -0.000 0.000 0.254 105 R C 0.874 177.182 176.300 0.013 0.000 0.900 105 R CA 2.106 58.212 56.100 0.010 0.000 0.641 105 R CB -1.775 28.529 30.300 0.005 0.000 1.307 105 R HN 0.927 nan 8.270 nan 0.000 0.477 106 G N -0.344 108.466 108.800 0.017 0.000 2.234 106 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 106 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 106 G C 0.687 175.597 174.900 0.016 0.000 0.987 106 G CA 0.450 45.559 45.100 0.016 0.000 0.625 106 G HN 0.419 nan 8.290 nan 0.000 0.532 107 L N 0.327 121.562 121.223 0.020 0.000 2.350 107 L HA 0.466 4.806 4.340 -0.000 0.000 0.209 107 L C 2.211 179.100 176.870 0.032 0.000 1.215 107 L CA 0.584 55.437 54.840 0.023 0.000 2.667 107 L CB -0.659 41.418 42.059 0.030 0.000 2.466 107 L HN 0.191 nan 8.230 nan 0.000 1.095 108 G N 1.522 110.355 108.800 0.055 0.000 3.102 108 G HA2 0.328 4.288 3.960 -0.000 0.000 0.264 108 G HA3 0.328 4.288 3.960 -0.000 0.000 0.264 108 G C 0.306 175.256 174.900 0.084 0.000 0.788 108 G CA -0.399 44.747 45.100 0.078 0.000 2.029 108 G HN 0.328 nan 8.290 nan 0.000 0.608 109 I N -1.181 119.430 120.570 0.069 0.000 3.094 109 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 109 I C 0.533 176.703 176.117 0.088 0.000 1.250 109 I CA -0.372 60.969 61.300 0.069 0.000 1.401 109 I CB 0.750 38.788 38.000 0.064 0.000 1.343 109 I HN 0.223 nan 8.210 nan 0.000 0.599 110 A N 6.805 129.666 122.820 0.068 0.000 2.508 110 A HA 0.652 4.972 4.320 -0.000 0.000 0.336 110 A C -0.232 177.381 177.584 0.048 0.000 1.360 110 A CA -0.583 51.492 52.037 0.064 0.000 0.841 110 A CB -0.174 18.854 19.000 0.046 0.000 1.136 110 A HN 0.652 nan 8.150 nan 0.000 0.489 111 I N 2.284 122.889 120.570 0.058 0.000 2.638 111 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 111 I C -0.250 175.871 176.117 0.007 0.000 1.088 111 I CA 0.071 61.394 61.300 0.037 0.000 1.397 111 I CB 0.983 39.013 38.000 0.049 0.000 1.414 111 I HN 0.457 nan 8.210 nan 0.000 0.566 112 L N 3.947 125.169 121.223 -0.003 0.000 2.388 112 L HA 0.345 4.685 4.340 -0.000 0.000 0.264 112 L C 0.128 176.984 176.870 -0.024 0.000 0.998 112 L CA -0.801 54.024 54.840 -0.025 0.000 0.817 112 L CB 1.825 43.867 42.059 -0.028 0.000 1.338 112 L HN 0.481 nan 8.230 nan 0.000 0.414 113 S N 1.670 117.346 115.700 -0.040 0.000 2.519 113 S HA 0.069 4.539 4.470 -0.000 0.000 0.310 113 S C 0.550 175.146 174.600 -0.007 0.000 1.201 113 S CA -0.554 57.629 58.200 -0.028 0.000 1.179 113 S CB -0.471 62.704 63.200 -0.042 0.000 1.104 113 S HN 0.674 nan 8.310 nan 0.000 0.527 114 T N 3.199 117.756 114.554 0.005 0.000 2.939 114 T HA 0.034 4.384 4.350 -0.000 0.000 0.319 114 T C 1.649 176.369 174.700 0.033 0.000 1.082 114 T CA 0.005 62.117 62.100 0.020 0.000 1.133 114 T CB 0.596 69.476 68.868 0.019 0.000 1.019 114 T HN 0.768 nan 8.240 nan 0.000 0.548 115 S N 1.435 117.166 115.700 0.050 0.000 2.419 115 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 115 S C 0.709 175.334 174.600 0.043 0.000 1.016 115 S CA 0.566 58.804 58.200 0.063 0.000 0.974 115 S CB -0.418 62.825 63.200 0.072 0.000 0.786 115 S HN 0.793 nan 8.310 nan 0.000 0.492 116 K N 2.261 122.680 120.400 0.032 0.000 2.356 116 K HA 0.516 4.836 4.320 -0.000 0.000 0.243 116 K C 0.779 177.391 176.600 0.021 0.000 1.072 116 K CA 0.085 56.386 56.287 0.025 0.000 1.014 116 K CB 0.713 33.225 32.500 0.021 0.000 1.523 116 K HN 0.398 nan 8.250 nan 0.000 0.455 117 G N 0.923 109.735 108.800 0.020 0.000 2.509 117 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.259 117 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.259 117 G C -0.793 174.114 174.900 0.013 0.000 1.169 117 G CA -0.497 44.613 45.100 0.016 0.000 0.953 117 G HN 0.340 nan 8.290 nan 0.000 0.563 118 V N 0.713 120.633 119.914 0.009 0.000 2.612 118 V HA 0.756 4.876 4.120 -0.000 0.000 0.301 118 V C 0.118 176.216 176.094 0.006 0.000 1.059 118 V CA -0.417 61.885 62.300 0.003 0.000 0.886 118 V CB 1.334 33.155 31.823 -0.003 0.000 1.007 118 V HN 0.833 nan 8.190 nan 0.000 0.426 119 L N 2.895 124.123 121.223 0.008 0.000 2.469 119 L HA 0.669 5.009 4.340 -0.000 0.000 0.256 119 L C 0.347 177.229 176.870 0.019 0.000 1.006 119 L CA -0.691 54.158 54.840 0.015 0.000 0.832 119 L CB 2.938 45.007 42.059 0.017 0.000 1.421 119 L HN 0.751 nan 8.230 nan 0.000 0.410 120 T N -3.888 110.684 114.554 0.029 0.000 2.788 120 T HA 0.096 4.446 4.350 -0.000 0.000 0.280 120 T C 0.690 175.411 174.700 0.035 0.000 0.984 120 T CA -0.046 62.078 62.100 0.042 0.000 0.972 120 T CB 0.917 69.821 68.868 0.061 0.000 1.039 120 T HN 0.803 nan 8.240 nan 0.000 0.530 121 D N -0.171 120.253 120.400 0.039 0.000 2.183 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 121 D C 1.882 178.199 176.300 0.029 0.000 0.962 121 D CA 0.479 54.498 54.000 0.031 0.000 0.849 121 D CB -0.306 40.513 40.800 0.031 0.000 0.978 121 D HN 0.526 nan 8.370 nan 0.000 0.488 122 R N 0.375 120.894 120.500 0.032 0.000 2.249 122 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 122 R C 1.678 177.992 176.300 0.024 0.000 1.121 122 R CA 1.080 57.196 56.100 0.027 0.000 0.997 122 R CB 0.045 30.363 30.300 0.029 0.000 0.867 122 R HN 0.386 nan 8.270 nan 0.000 0.465 123 E N -0.995 119.220 120.200 0.025 0.000 2.572 123 E HA 0.122 4.472 4.350 -0.000 0.000 0.220 123 E C -0.443 176.169 176.600 0.020 0.000 0.945 123 E CA -0.151 56.262 56.400 0.022 0.000 1.070 123 E CB 0.681 30.395 29.700 0.023 0.000 1.090 123 E HN 0.174 nan 8.360 nan 0.000 0.506 124 A N 1.750 124.583 122.820 0.021 0.000 3.046 124 A HA 0.159 4.479 4.320 -0.000 0.000 0.259 124 A C 0.469 178.064 177.584 0.018 0.000 1.843 124 A CA 0.301 52.350 52.037 0.020 0.000 1.451 124 A CB -0.667 18.346 19.000 0.021 0.000 1.025 124 A HN 0.180 nan 8.150 nan 0.000 0.625 125 R N 0.166 120.676 120.500 0.016 0.000 2.498 125 R HA 0.158 4.498 4.340 -0.000 0.000 0.196 125 R C -0.406 175.902 176.300 0.013 0.000 1.269 125 R CA 0.081 56.189 56.100 0.014 0.000 1.262 125 R CB -0.205 30.104 30.300 0.014 0.000 1.415 125 R HN 0.397 nan 8.270 nan 0.000 0.784 126 K N 1.549 121.957 120.400 0.013 0.000 3.361 126 K HA 0.131 4.451 4.320 -0.000 0.000 0.150 126 K C -0.823 175.784 176.600 0.012 0.000 0.968 126 K CA -0.087 56.207 56.287 0.011 0.000 0.987 126 K CB 0.483 32.990 32.500 0.011 0.000 0.646 126 K HN 0.242 nan 8.250 nan 0.000 0.392 127 L N -0.510 120.721 121.223 0.012 0.000 5.272 127 L HA 0.164 4.504 4.340 -0.000 0.000 0.533 127 L C -0.170 176.708 176.870 0.013 0.000 0.790 127 L CA 1.291 56.139 54.840 0.012 0.000 2.159 127 L CB 0.613 42.680 42.059 0.013 0.000 1.843 127 L HN 0.423 nan 8.230 nan 0.000 0.594 128 G N 1.919 110.727 108.800 0.014 0.000 2.905 128 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.245 128 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.245 128 G C -0.451 174.461 174.900 0.020 0.000 1.004 128 G CA 0.462 45.572 45.100 0.016 0.000 1.089 128 G HN 0.866 nan 8.290 nan 0.000 0.456 129 V N 0.118 120.046 119.914 0.023 0.000 3.184 129 V HA 1.074 5.194 4.120 -0.000 0.000 0.308 129 V C 1.105 177.221 176.094 0.037 0.000 1.243 129 V CA -0.369 61.948 62.300 0.030 0.000 1.058 129 V CB 1.748 33.587 31.823 0.026 0.000 1.183 129 V HN 2.635 nan 8.190 nan 0.000 0.471 130 G N -1.079 107.749 108.800 0.047 0.000 2.321 130 G HA2 0.251 4.211 3.960 -0.000 0.000 0.177 130 G HA3 0.251 4.211 3.960 -0.000 0.000 0.177 130 G C 0.259 175.223 174.900 0.108 0.000 1.072 130 G CA 0.170 45.307 45.100 0.061 0.000 0.768 130 G HN 1.572 nan 8.290 nan 0.000 0.481 131 G N -0.231 108.630 108.800 0.102 0.000 3.107 131 G HA2 0.460 4.420 3.960 -0.000 0.000 0.155 131 G HA3 0.460 4.420 3.960 -0.000 0.000 0.155 131 G C 0.527 175.489 174.900 0.103 0.000 1.875 131 G CA 0.657 45.865 45.100 0.179 0.000 1.004 131 G HN 0.565 nan 8.290 nan 0.000 0.480 132 E N -1.427 118.695 120.200 -0.130 0.000 2.855 132 E HA 0.523 4.873 4.350 -0.000 0.000 0.259 132 E C -0.710 175.740 176.600 -0.251 0.000 1.390 132 E CA -0.557 55.556 56.400 -0.479 0.000 1.069 132 E CB 0.695 30.135 29.700 -0.432 0.000 1.172 132 E HN 0.221 nan 8.360 nan 0.000 0.668 133 L N 0.598 121.669 121.223 -0.255 0.000 2.333 133 L HA 0.432 4.772 4.340 -0.000 0.000 0.263 133 L C -0.341 176.457 176.870 -0.121 0.000 1.014 133 L CA -0.408 54.347 54.840 -0.142 0.000 0.820 133 L CB 1.319 43.309 42.059 -0.116 0.000 1.352 133 L HN 0.667 nan 8.230 nan 0.000 0.421 134 I N 0.310 120.834 120.570 -0.077 0.000 4.518 134 I HA 0.293 4.463 4.170 -0.000 0.000 0.247 134 I C -0.640 175.458 176.117 -0.032 0.000 0.994 134 I CA -0.186 61.075 61.300 -0.066 0.000 2.009 134 I CB 1.138 39.102 38.000 -0.060 0.000 1.547 134 I HN 0.681 nan 8.210 nan 0.000 0.463 135 C N 0.407 119.706 119.300 -0.001 0.000 3.146 135 C HA 0.462 4.922 4.460 -0.000 0.000 0.405 135 C C -0.659 174.373 174.990 0.069 0.000 1.012 135 C CA -1.082 57.956 59.018 0.034 0.000 1.217 135 C CB 0.259 28.023 27.740 0.040 0.000 1.599 135 C HN 0.447 nan 8.230 nan 0.000 0.567 136 E N 1.012 121.262 120.200 0.084 0.000 2.392 136 E HA 0.581 4.931 4.350 -0.000 0.000 0.256 136 E C -0.570 176.145 176.600 0.193 0.000 1.145 136 E CA -0.433 56.032 56.400 0.109 0.000 0.929 136 E CB 1.261 31.003 29.700 0.071 0.000 0.998 136 E HN 0.597 nan 8.360 nan 0.000 0.442 137 V N 2.785 122.828 119.914 0.216 0.000 2.623 137 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 137 V C -0.741 175.553 176.094 0.334 0.000 1.054 137 V CA -0.828 61.638 62.300 0.276 0.000 0.882 137 V CB 0.787 32.728 31.823 0.197 0.000 1.002 137 V HN 0.659 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.327 121.300 0.046 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 138 W CB 0.000 29.385 29.460 -0.126 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535