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 1ibm_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N 1.018 121.529 120.500 0.019 0.000 3.152 3 R HA 0.166 4.506 4.340 -0.000 0.000 0.209 3 R C 0.441 176.761 176.300 0.033 0.000 1.649 3 R CA 0.148 56.263 56.100 0.025 0.000 1.185 3 R CB -0.758 29.554 30.300 0.021 0.000 1.258 3 R HN 0.609 nan 8.270 nan 0.000 0.656 4 I N 1.162 121.758 120.570 0.044 0.000 3.062 4 I HA -0.055 4.115 4.170 -0.000 0.000 0.217 4 I C 1.387 177.540 176.117 0.060 0.000 1.045 4 I CA 0.315 61.647 61.300 0.054 0.000 1.415 4 I CB -0.436 37.606 38.000 0.070 0.000 1.269 4 I HN 0.458 nan 8.210 nan 0.000 0.414 5 A N 0.665 123.532 122.820 0.079 0.000 2.504 5 A HA 0.232 4.552 4.320 -0.000 0.000 0.242 5 A C 0.716 178.340 177.584 0.066 0.000 1.100 5 A CA 0.307 52.395 52.037 0.084 0.000 0.786 5 A CB -0.816 18.250 19.000 0.110 0.000 1.050 5 A HN 0.613 nan 8.150 nan 0.000 0.512 6 G N -1.107 107.730 108.800 0.062 0.000 2.187 6 G HA2 0.434 4.394 3.960 -0.000 0.000 0.239 6 G HA3 0.434 4.394 3.960 -0.000 0.000 0.239 6 G C 0.802 175.728 174.900 0.042 0.000 1.200 6 G CA 0.833 45.960 45.100 0.045 0.000 0.888 6 G HN 2.387 nan 8.290 nan 0.000 0.482 7 V N -1.605 118.328 119.914 0.031 0.000 2.587 7 V HA -0.218 3.902 4.120 -0.000 0.000 0.123 7 V C 0.313 176.430 176.094 0.038 0.000 0.477 7 V CA 1.854 64.171 62.300 0.027 0.000 1.264 7 V CB -1.972 29.861 31.823 0.017 0.000 1.477 7 V HN 0.732 nan 8.190 nan 0.000 0.968 8 E N 0.881 121.111 120.200 0.051 0.000 2.283 8 E HA 0.759 5.109 4.350 -0.000 0.000 0.271 8 E C -0.019 176.613 176.600 0.053 0.000 1.031 8 E CA -0.376 56.063 56.400 0.066 0.000 0.868 8 E CB 1.748 31.501 29.700 0.088 0.000 1.094 8 E HN 0.723 nan 8.360 nan 0.000 0.401 9 I N 0.178 120.779 120.570 0.052 0.000 2.878 9 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 9 I C -2.479 173.635 176.117 -0.005 0.000 1.593 9 I CA -1.616 59.698 61.300 0.024 0.000 0.806 9 I CB 0.711 38.720 38.000 0.016 0.000 1.811 9 I HN 0.081 nan 8.210 nan 0.000 0.593 10 P HA 0.423 nan 4.420 nan 0.000 0.271 10 P C -0.442 176.786 177.300 -0.120 0.000 1.216 10 P CA -0.114 62.918 63.100 -0.113 0.000 0.771 10 P CB 1.787 33.454 31.700 -0.055 0.000 0.864 11 R N 2.134 122.524 120.500 -0.184 0.000 2.734 11 R HA 0.226 4.566 4.340 -0.000 0.000 0.271 11 R C -0.035 176.197 176.300 -0.113 0.000 1.021 11 R CA -0.571 55.460 56.100 -0.115 0.000 0.893 11 R CB 0.718 30.974 30.300 -0.073 0.000 1.244 11 R HN 0.413 nan 8.270 nan 0.000 0.464 12 N N 1.105 119.764 118.700 -0.069 0.000 2.678 12 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 12 N C -1.641 173.836 175.510 -0.055 0.000 1.119 12 N CA 2.032 55.051 53.050 -0.052 0.000 0.718 12 N CB -0.402 38.059 38.487 -0.044 0.000 1.060 12 N HN 0.534 nan 8.380 nan 0.000 0.552 13 K N 0.187 120.547 120.400 -0.066 0.000 2.570 13 K HA 0.204 4.524 4.320 -0.000 0.000 0.256 13 K C -0.927 175.649 176.600 -0.040 0.000 0.939 13 K CA -0.726 55.530 56.287 -0.052 0.000 0.833 13 K CB 0.985 33.442 32.500 -0.071 0.000 1.318 13 K HN 0.233 nan 8.250 nan 0.000 0.433 14 R N 2.172 122.664 120.500 -0.014 0.000 3.674 14 R HA -0.166 4.174 4.340 -0.000 0.000 0.132 14 R C 1.072 177.376 176.300 0.007 0.000 0.646 14 R CA 0.357 56.458 56.100 0.003 0.000 0.807 14 R CB -0.162 30.148 30.300 0.016 0.000 1.108 14 R HN 0.436 nan 8.270 nan 0.000 0.268 15 V N 3.216 123.139 119.914 0.014 0.000 2.469 15 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 15 V C 1.844 177.968 176.094 0.051 0.000 1.064 15 V CA 2.378 64.695 62.300 0.027 0.000 1.066 15 V CB -0.562 31.281 31.823 0.033 0.000 0.667 15 V HN 0.799 nan 8.190 nan 0.000 0.461 16 D N 0.457 120.889 120.400 0.053 0.000 2.088 16 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 16 D C 2.021 178.371 176.300 0.082 0.000 0.983 16 D CA 1.488 55.529 54.000 0.067 0.000 0.846 16 D CB -1.227 39.606 40.800 0.055 0.000 0.992 16 D HN 0.194 nan 8.370 nan 0.000 0.448 17 V N 1.200 121.162 119.914 0.080 0.000 2.277 17 V HA -0.355 3.765 4.120 -0.000 0.000 0.255 17 V C 2.675 178.885 176.094 0.195 0.000 1.074 17 V CA 2.587 64.961 62.300 0.123 0.000 1.058 17 V CB -1.179 30.704 31.823 0.100 0.000 0.656 17 V HN 0.470 nan 8.190 nan 0.000 0.449 18 A N -0.664 122.207 122.820 0.086 0.000 1.859 18 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 18 A C 2.183 179.857 177.584 0.151 0.000 1.198 18 A CA 2.297 54.339 52.037 0.009 0.000 0.629 18 A CB -0.717 18.250 19.000 -0.056 0.000 0.830 18 A HN 0.518 nan 8.150 nan 0.000 0.446 19 L N -0.228 121.071 121.223 0.127 0.000 2.189 19 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 19 L C 2.707 179.670 176.870 0.154 0.000 1.097 19 L CA 1.666 56.590 54.840 0.139 0.000 0.764 19 L CB -0.821 41.315 42.059 0.128 0.000 0.900 19 L HN 0.453 nan 8.230 nan 0.000 0.436 20 T N -1.576 113.082 114.554 0.173 0.000 2.737 20 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 20 T C 1.540 176.294 174.700 0.091 0.000 1.040 20 T CA 1.361 63.520 62.100 0.098 0.000 1.142 20 T CB -0.446 68.471 68.868 0.083 0.000 0.861 20 T HN 0.244 nan 8.240 nan 0.000 0.456 21 Y N 0.803 121.115 120.300 0.019 0.000 2.556 21 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 21 Y C 0.976 176.907 175.900 0.052 0.000 1.149 21 Y CA -0.610 57.510 58.100 0.033 0.000 1.329 21 Y CB -1.013 37.466 38.460 0.032 0.000 0.975 21 Y HN 0.192 nan 8.280 nan 0.000 0.561 22 I N -1.587 119.090 120.570 0.178 0.000 2.823 22 I HA -0.113 4.057 4.170 -0.000 0.000 0.290 22 I C 1.415 177.607 176.117 0.124 0.000 1.091 22 I CA -0.308 61.080 61.300 0.146 0.000 1.365 22 I CB 0.102 38.177 38.000 0.125 0.000 1.427 22 I HN -0.020 nan 8.210 nan 0.000 0.583 23 Y N 3.565 123.868 120.300 0.006 0.000 2.062 23 Y HA -0.070 4.480 4.550 -0.000 0.000 0.272 23 Y C 2.012 177.880 175.900 -0.054 0.000 1.117 23 Y CA 1.745 59.831 58.100 -0.024 0.000 1.095 23 Y CB -0.827 37.625 38.460 -0.014 0.000 0.985 23 Y HN 0.568 nan 8.280 nan 0.000 0.479 24 G N 0.765 109.441 108.800 -0.206 0.000 3.375 24 G HA2 0.262 4.222 3.960 -0.000 0.000 0.247 24 G HA3 0.262 4.222 3.960 -0.000 0.000 0.247 24 G C -0.302 174.387 174.900 -0.352 0.000 1.343 24 G CA -0.065 44.820 45.100 -0.359 0.000 1.368 24 G HN 0.254 nan 8.290 nan 0.000 0.549 25 I N -0.514 119.890 120.570 -0.277 0.000 2.730 25 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 25 I C 0.365 176.359 176.117 -0.205 0.000 1.089 25 I CA -1.036 60.099 61.300 -0.275 0.000 1.041 25 I CB 2.575 40.495 38.000 -0.133 0.000 1.235 25 I HN 0.094 nan 8.210 nan 0.000 0.423 26 G N 2.333 111.012 108.800 -0.201 0.000 2.708 26 G HA2 0.297 4.257 3.960 -0.000 0.000 0.289 26 G HA3 0.297 4.257 3.960 -0.000 0.000 0.289 26 G C 0.072 174.921 174.900 -0.086 0.000 1.416 26 G CA -0.436 44.585 45.100 -0.133 0.000 0.829 26 G HN 0.433 nan 8.290 nan 0.000 0.480 27 K N -0.418 119.952 120.400 -0.051 0.000 2.318 27 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 27 K C 2.289 178.878 176.600 -0.019 0.000 1.044 27 K CA 1.674 57.949 56.287 -0.019 0.000 0.932 27 K CB -0.471 32.020 32.500 -0.015 0.000 0.734 27 K HN 0.519 nan 8.250 nan 0.000 0.473 28 A N 1.094 123.884 122.820 -0.051 0.000 1.861 28 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 28 A C 2.047 179.616 177.584 -0.024 0.000 1.322 28 A CA 1.092 53.104 52.037 -0.043 0.000 0.601 28 A CB -0.623 18.328 19.000 -0.082 0.000 0.966 28 A HN 0.261 nan 8.150 nan 0.000 0.471 29 R N -0.242 120.179 120.500 -0.132 0.000 2.174 29 R HA -0.241 4.099 4.340 -0.000 0.000 0.253 29 R C 2.305 178.682 176.300 0.129 0.000 1.165 29 R CA 1.354 57.364 56.100 -0.150 0.000 0.984 29 R CB -0.682 29.072 30.300 -0.911 0.000 0.873 29 R HN 0.570 nan 8.270 nan 0.000 0.456 30 A N 1.659 124.511 122.820 0.054 0.000 1.845 30 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 30 A C 2.105 179.775 177.584 0.143 0.000 1.195 30 A CA 1.704 53.814 52.037 0.122 0.000 0.616 30 A CB -0.511 18.531 19.000 0.071 0.000 0.832 30 A HN 0.297 nan 8.150 nan 0.000 0.443 31 K N -0.196 120.262 120.400 0.097 0.000 2.152 31 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 31 K C 1.977 178.647 176.600 0.117 0.000 1.048 31 K CA 1.703 58.042 56.287 0.087 0.000 0.933 31 K CB -0.128 32.406 32.500 0.057 0.000 0.721 31 K HN 0.682 nan 8.250 nan 0.000 0.447 32 E N -0.006 120.300 120.200 0.177 0.000 1.999 32 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 32 E C 1.903 178.655 176.600 0.253 0.000 0.995 32 E CA 1.062 57.601 56.400 0.233 0.000 0.825 32 E CB -0.255 29.665 29.700 0.366 0.000 0.777 32 E HN 0.381 nan 8.360 nan 0.000 0.459 33 A N 1.373 124.472 122.820 0.465 0.000 1.927 33 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 33 A C 2.284 179.968 177.584 0.168 0.000 1.185 33 A CA 1.452 53.751 52.037 0.435 0.000 0.639 33 A CB -0.917 18.480 19.000 0.662 0.000 0.820 33 A HN 0.442 nan 8.150 nan 0.000 0.451 34 L N -1.337 119.985 121.223 0.164 0.000 2.353 34 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 34 L C 2.484 179.375 176.870 0.035 0.000 1.133 34 L CA 1.693 56.586 54.840 0.088 0.000 0.798 34 L CB -0.159 41.951 42.059 0.086 0.000 0.922 34 L HN 0.645 nan 8.230 nan 0.000 0.445 35 E N -0.564 119.655 120.200 0.031 0.000 2.127 35 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 35 E C 2.104 178.661 176.600 -0.071 0.000 0.964 35 E CA 0.260 56.657 56.400 -0.006 0.000 0.832 35 E CB 0.288 29.999 29.700 0.019 0.000 0.790 35 E HN 0.270 nan 8.360 nan 0.000 0.465 36 K N -0.122 120.190 120.400 -0.146 0.000 2.025 36 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 36 K C 0.763 177.188 176.600 -0.293 0.000 1.049 36 K CA 1.353 57.463 56.287 -0.296 0.000 0.933 36 K CB 0.020 32.143 32.500 -0.629 0.000 0.714 36 K HN -0.004 nan 8.250 nan 0.000 0.438 37 T N 1.857 116.242 114.554 -0.281 0.000 3.843 37 T HA 0.117 4.467 4.350 -0.000 0.000 0.227 37 T C 0.110 174.762 174.700 -0.079 0.000 1.043 37 T CA -0.167 61.833 62.100 -0.167 0.000 1.012 37 T CB -0.161 68.650 68.868 -0.094 0.000 1.279 37 T HN 0.353 nan 8.240 nan 0.000 0.730 38 G N 2.499 111.252 108.800 -0.078 0.000 2.844 38 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.338 38 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.338 38 G C -0.221 174.666 174.900 -0.022 0.000 0.196 38 G CA 0.347 45.421 45.100 -0.043 0.000 1.215 38 G HN 0.713 nan 8.290 nan 0.000 0.383 39 I N 1.161 121.725 120.570 -0.009 0.000 2.644 39 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 39 I C 0.199 176.321 176.117 0.008 0.000 1.180 39 I CA -0.922 60.379 61.300 0.002 0.000 1.040 39 I CB 2.091 40.099 38.000 0.012 0.000 1.255 39 I HN 0.511 nan 8.210 nan 0.000 0.422 40 N N 7.216 125.921 118.700 0.007 0.000 2.414 40 N HA 0.031 4.771 4.740 -0.000 0.000 0.268 40 N C -1.808 173.711 175.510 0.016 0.000 1.286 40 N CA -0.954 52.102 53.050 0.009 0.000 0.896 40 N CB 1.084 39.575 38.487 0.007 0.000 1.093 40 N HN 0.286 nan 8.380 nan 0.000 0.480 41 P HA -0.173 nan 4.420 nan 0.000 0.216 41 P C 0.562 177.876 177.300 0.023 0.000 1.150 41 P CA 1.165 64.281 63.100 0.028 0.000 0.843 41 P CB 0.144 31.862 31.700 0.029 0.000 0.787 42 A N -0.953 121.877 122.820 0.017 0.000 2.209 42 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 42 A C 0.911 178.502 177.584 0.010 0.000 1.158 42 A CA 0.784 52.830 52.037 0.014 0.000 0.742 42 A CB -1.648 17.358 19.000 0.011 0.000 0.790 42 A HN 0.300 nan 8.150 nan 0.000 0.472 43 T N -0.872 113.689 114.554 0.011 0.000 2.902 43 T HA 0.357 4.707 4.350 -0.000 0.000 0.301 43 T C 0.150 174.853 174.700 0.005 0.000 1.012 43 T CA -0.559 61.545 62.100 0.007 0.000 1.151 43 T CB 0.588 69.461 68.868 0.008 0.000 0.946 43 T HN 0.260 nan 8.240 nan 0.000 0.542 44 R N 2.487 122.987 120.500 0.000 0.000 2.590 44 R HA 0.234 4.574 4.340 -0.000 0.000 0.274 44 R C 1.301 177.597 176.300 -0.007 0.000 1.061 44 R CA -0.323 55.773 56.100 -0.006 0.000 1.081 44 R CB 0.008 30.303 30.300 -0.008 0.000 0.984 44 R HN 0.623 nan 8.270 nan 0.000 0.448 45 V N 4.414 124.319 119.914 -0.015 0.000 2.688 45 V HA -0.299 3.821 4.120 -0.000 0.000 0.256 45 V C 1.755 177.842 176.094 -0.012 0.000 1.084 45 V CA 2.294 64.586 62.300 -0.013 0.000 1.103 45 V CB -0.782 31.024 31.823 -0.028 0.000 0.688 45 V HN 0.776 nan 8.190 nan 0.000 0.480 46 K N 0.064 120.456 120.400 -0.015 0.000 2.288 46 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 46 K C 1.342 177.938 176.600 -0.006 0.000 1.048 46 K CA 1.628 57.908 56.287 -0.011 0.000 0.956 46 K CB -0.234 32.258 32.500 -0.013 0.000 0.746 46 K HN 0.347 nan 8.250 nan 0.000 0.461 47 D N 0.776 121.173 120.400 -0.004 0.000 2.349 47 D HA 0.055 4.695 4.640 -0.000 0.000 0.215 47 D C 0.210 176.510 176.300 0.001 0.000 1.016 47 D CA 0.123 54.122 54.000 -0.001 0.000 0.870 47 D CB 0.174 40.973 40.800 -0.001 0.000 0.917 47 D HN 0.199 nan 8.370 nan 0.000 0.524 48 L N 1.522 122.746 121.223 0.002 0.000 2.490 48 L HA 0.006 4.346 4.340 -0.000 0.000 0.274 48 L C 0.725 177.598 176.870 0.005 0.000 1.201 48 L CA 0.518 55.361 54.840 0.006 0.000 0.869 48 L CB 0.548 42.612 42.059 0.009 0.000 1.123 48 L HN -0.180 nan 8.230 nan 0.000 0.484 49 T N 1.897 116.455 114.554 0.006 0.000 2.909 49 T HA 0.020 4.370 4.350 -0.000 0.000 0.289 49 T C 0.987 175.691 174.700 0.007 0.000 1.005 49 T CA -0.486 61.617 62.100 0.005 0.000 1.084 49 T CB 1.594 70.464 68.868 0.004 0.000 0.975 49 T HN 0.573 nan 8.240 nan 0.000 0.509 50 E N 2.124 122.327 120.200 0.006 0.000 2.171 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 50 E C 1.951 178.555 176.600 0.008 0.000 0.997 50 E CA 1.672 58.076 56.400 0.007 0.000 0.810 50 E CB -0.395 29.308 29.700 0.005 0.000 0.738 50 E HN 0.709 nan 8.360 nan 0.000 0.467 51 A N 0.793 123.616 122.820 0.006 0.000 1.824 51 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 51 A C 2.065 179.653 177.584 0.008 0.000 1.209 51 A CA 1.799 53.839 52.037 0.005 0.000 0.614 51 A CB -0.916 18.085 19.000 0.002 0.000 0.852 51 A HN 0.362 nan 8.150 nan 0.000 0.447 52 E N -0.359 119.846 120.200 0.007 0.000 2.086 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.205 52 E C 1.875 178.487 176.600 0.020 0.000 1.027 52 E CA 1.669 58.076 56.400 0.012 0.000 0.830 52 E CB -0.574 29.133 29.700 0.011 0.000 0.751 52 E HN 0.327 nan 8.360 nan 0.000 0.456 53 V N 0.957 120.882 119.914 0.019 0.000 2.439 53 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 53 V C 2.185 178.295 176.094 0.026 0.000 1.074 53 V CA 1.436 63.750 62.300 0.023 0.000 1.076 53 V CB -0.393 31.441 31.823 0.017 0.000 0.664 53 V HN 0.144 nan 8.190 nan 0.000 0.461 54 V N -0.387 119.540 119.914 0.021 0.000 2.331 54 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 54 V C 2.531 178.641 176.094 0.026 0.000 1.034 54 V CA 1.581 63.893 62.300 0.021 0.000 1.027 54 V CB -0.612 31.219 31.823 0.013 0.000 0.667 54 V HN 0.454 nan 8.190 nan 0.000 0.457 55 R N -0.057 120.456 120.500 0.022 0.000 2.103 55 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 55 R C 2.299 178.630 176.300 0.051 0.000 1.142 55 R CA 1.662 57.776 56.100 0.023 0.000 0.960 55 R CB -0.722 29.581 30.300 0.005 0.000 0.858 55 R HN 0.396 nan 8.270 nan 0.000 0.439 56 L N 0.747 122.004 121.223 0.057 0.000 1.961 56 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 56 L C 2.911 179.839 176.870 0.096 0.000 1.072 56 L CA 1.360 56.257 54.840 0.094 0.000 0.749 56 L CB -0.341 41.767 42.059 0.081 0.000 0.889 56 L HN 0.156 nan 8.230 nan 0.000 0.432 57 R N -0.351 120.189 120.500 0.067 0.000 2.140 57 R HA -0.244 4.096 4.340 -0.000 0.000 0.250 57 R C 2.076 178.401 176.300 0.041 0.000 1.150 57 R CA 1.979 58.110 56.100 0.053 0.000 0.966 57 R CB -0.112 30.211 30.300 0.039 0.000 0.869 57 R HN 0.449 nan 8.270 nan 0.000 0.445 58 E N -0.214 120.012 120.200 0.044 0.000 2.001 58 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 58 E C 1.737 178.352 176.600 0.026 0.000 0.994 58 E CA 1.254 57.673 56.400 0.031 0.000 0.815 58 E CB -0.994 28.728 29.700 0.037 0.000 0.770 58 E HN 0.361 nan 8.360 nan 0.000 0.453 59 Y N 2.284 122.532 120.300 -0.087 0.000 1.977 59 Y HA -0.316 4.234 4.550 -0.000 0.000 0.264 59 Y C 2.462 178.214 175.900 -0.245 0.000 1.167 59 Y CA 1.642 59.643 58.100 -0.165 0.000 1.102 59 Y CB -0.891 37.472 38.460 -0.162 0.000 0.948 59 Y HN -0.178 nan 8.280 nan 0.000 0.489 60 V N 0.897 120.622 119.914 -0.314 0.000 2.219 60 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 60 V C 2.368 178.352 176.094 -0.184 0.000 1.053 60 V CA 2.497 64.600 62.300 -0.328 0.000 1.009 60 V CB -0.790 31.098 31.823 0.108 0.000 0.636 60 V HN 0.495 nan 8.190 nan 0.000 0.445 61 E N -0.019 120.147 120.200 -0.057 0.000 2.130 61 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 61 E C 0.744 177.299 176.600 -0.074 0.000 0.998 61 E CA 1.170 57.558 56.400 -0.020 0.000 0.806 61 E CB -0.214 29.488 29.700 0.004 0.000 0.738 61 E HN 0.677 nan 8.360 nan 0.000 0.459 62 N N -0.438 118.172 118.700 -0.150 0.000 2.816 62 N HA 0.087 4.827 4.740 -0.000 0.000 0.236 62 N C -0.226 175.084 175.510 -0.332 0.000 1.076 62 N CA -0.015 52.937 53.050 -0.163 0.000 0.902 62 N CB 1.373 39.803 38.487 -0.095 0.000 1.149 62 N HN -0.083 nan 8.380 nan 0.000 0.506 63 T N -0.027 114.294 114.554 -0.388 0.000 3.997 63 T HA -0.007 4.343 4.350 -0.000 0.000 0.278 63 T C -1.562 172.813 174.700 -0.543 0.000 0.984 63 T CA -0.080 61.635 62.100 -0.641 0.000 0.790 63 T CB -0.221 67.821 68.868 -1.376 0.000 1.089 63 T HN 0.362 nan 8.240 nan 0.000 0.851 64 W N 2.018 123.221 121.300 -0.161 0.000 3.029 64 W HA 0.669 5.329 4.660 0.000 0.000 0.339 64 W C -0.472 176.010 176.519 -0.060 0.000 1.198 64 W CA -1.088 56.195 57.345 -0.104 0.000 1.148 64 W CB 1.553 30.945 29.460 -0.113 0.000 1.451 64 W HN 0.033 nan 8.180 nan 0.000 0.564 65 K N 2.378 122.914 120.400 0.227 0.000 2.281 65 K HA 0.570 4.890 4.320 -0.000 0.000 0.272 65 K C -0.527 176.149 176.600 0.125 0.000 1.048 65 K CA -0.002 56.363 56.287 0.130 0.000 0.898 65 K CB 0.242 32.797 32.500 0.091 0.000 1.128 65 K HN 0.385 nan 8.250 nan 0.000 0.460 66 L N 1.826 123.132 121.223 0.139 0.000 2.216 66 L HA 0.423 4.763 4.340 -0.000 0.000 0.260 66 L C 0.847 177.846 176.870 0.214 0.000 1.036 66 L CA -1.169 53.766 54.840 0.158 0.000 0.914 66 L CB 0.607 42.758 42.059 0.152 0.000 1.501 66 L HN 0.706 nan 8.230 nan 0.000 0.485 67 E N 0.442 120.826 120.200 0.307 0.000 3.737 67 E HA -0.333 4.017 4.350 -0.000 0.000 0.305 67 E C 1.217 177.846 176.600 0.047 0.000 1.564 67 E CA 1.443 57.965 56.400 0.204 0.000 2.259 67 E CB -0.900 28.861 29.700 0.102 0.000 1.972 67 E HN 0.996 nan 8.360 nan 0.000 0.425 68 G N 0.634 109.404 108.800 -0.050 0.000 2.759 68 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.224 68 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.224 68 G C 1.413 176.301 174.900 -0.020 0.000 1.173 68 G CA 2.021 47.077 45.100 -0.072 0.000 0.770 68 G HN 0.667 nan 8.290 nan 0.000 0.626 69 E N -0.128 120.088 120.200 0.027 0.000 2.097 69 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 69 E C 2.513 179.152 176.600 0.065 0.000 1.000 69 E CA 1.006 57.430 56.400 0.041 0.000 0.804 69 E CB -0.261 29.469 29.700 0.050 0.000 0.740 69 E HN 0.507 nan 8.360 nan 0.000 0.454 70 L N 0.251 121.550 121.223 0.127 0.000 1.955 70 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 70 L C 2.785 179.750 176.870 0.158 0.000 1.072 70 L CA 1.910 56.859 54.840 0.182 0.000 0.755 70 L CB -0.335 41.939 42.059 0.358 0.000 0.888 70 L HN 0.181 nan 8.230 nan 0.000 0.432 71 R N -0.289 120.295 120.500 0.139 0.000 2.119 71 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 71 R C 2.248 178.551 176.300 0.004 0.000 1.146 71 R CA 1.522 57.634 56.100 0.019 0.000 0.962 71 R CB -0.786 29.403 30.300 -0.186 0.000 0.863 71 R HN 0.475 nan 8.270 nan 0.000 0.442 72 A N 1.142 123.960 122.820 -0.003 0.000 1.917 72 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 72 A C 2.087 179.673 177.584 0.004 0.000 1.182 72 A CA 1.781 53.815 52.037 -0.006 0.000 0.633 72 A CB -0.499 18.500 19.000 -0.002 0.000 0.819 72 A HN 0.497 nan 8.150 nan 0.000 0.448 73 E N -0.411 119.802 120.200 0.022 0.000 1.996 73 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 73 E C 1.921 178.527 176.600 0.010 0.000 1.002 73 E CA 1.537 57.949 56.400 0.019 0.000 0.840 73 E CB -0.293 29.426 29.700 0.032 0.000 0.786 73 E HN 0.207 nan 8.360 nan 0.000 0.469 74 V N 1.821 121.749 119.914 0.023 0.000 2.242 74 V HA -0.426 3.694 4.120 -0.000 0.000 0.257 74 V C 2.426 178.507 176.094 -0.022 0.000 1.073 74 V CA 2.441 64.747 62.300 0.010 0.000 1.058 74 V CB -1.342 30.506 31.823 0.040 0.000 0.664 74 V HN 0.587 nan 8.190 nan 0.000 0.451 75 A N 0.179 122.988 122.820 -0.019 0.000 1.849 75 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 75 A C 2.383 179.937 177.584 -0.050 0.000 1.225 75 A CA 3.130 55.143 52.037 -0.041 0.000 0.653 75 A CB -1.365 17.615 19.000 -0.033 0.000 0.844 75 A HN 0.892 nan 8.150 nan 0.000 0.453 76 A N -0.748 122.052 122.820 -0.033 0.000 2.186 76 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 76 A C 1.787 179.351 177.584 -0.034 0.000 1.159 76 A CA 2.056 54.074 52.037 -0.031 0.000 0.680 76 A CB -0.933 18.055 19.000 -0.019 0.000 0.787 76 A HN 0.747 nan 8.150 nan 0.000 0.467 77 N N -0.458 118.220 118.700 -0.036 0.000 2.300 77 N HA 0.030 4.770 4.740 -0.000 0.000 0.179 77 N C 1.416 176.890 175.510 -0.060 0.000 1.016 77 N CA 1.086 54.116 53.050 -0.033 0.000 0.876 77 N CB -0.190 38.285 38.487 -0.020 0.000 0.979 77 N HN 0.511 nan 8.380 nan 0.000 0.432 78 I N -0.055 120.450 120.570 -0.108 0.000 2.339 78 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 78 I C 2.311 178.339 176.117 -0.149 0.000 1.096 78 I CA 0.445 61.624 61.300 -0.201 0.000 1.408 78 I CB -0.233 37.544 38.000 -0.370 0.000 1.092 78 I HN 0.104 nan 8.210 nan 0.000 0.423 79 K N 1.488 121.823 120.400 -0.108 0.000 2.173 79 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 79 K C 2.114 178.686 176.600 -0.047 0.000 1.046 79 K CA 1.572 57.818 56.287 -0.069 0.000 0.929 79 K CB -0.269 32.202 32.500 -0.049 0.000 0.720 79 K HN 0.257 nan 8.250 nan 0.000 0.453 80 R N 0.882 121.356 120.500 -0.043 0.000 2.109 80 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 80 R C 2.430 178.722 176.300 -0.013 0.000 1.132 80 R CA 1.985 58.072 56.100 -0.022 0.000 0.907 80 R CB -0.566 29.724 30.300 -0.017 0.000 0.825 80 R HN 0.282 nan 8.270 nan 0.000 0.432 81 L N -0.554 120.661 121.223 -0.012 0.000 2.642 81 L HA -0.016 4.324 4.340 -0.000 0.000 0.236 81 L C 2.178 179.057 176.870 0.016 0.000 1.169 81 L CA 0.963 55.812 54.840 0.014 0.000 0.851 81 L CB -0.435 41.647 42.059 0.037 0.000 0.968 81 L HN 0.377 nan 8.230 nan 0.000 0.453 82 M N -0.392 119.202 119.600 -0.010 0.000 2.567 82 M HA 0.022 4.502 4.480 -0.000 0.000 0.261 82 M C 1.226 177.524 176.300 -0.003 0.000 1.180 82 M CA 0.750 56.046 55.300 -0.006 0.000 1.143 82 M CB 0.222 32.803 32.600 -0.031 0.000 1.319 82 M HN 0.149 nan 8.290 nan 0.000 0.490 83 D N 1.435 121.831 120.400 -0.006 0.000 2.194 83 D HA 0.059 4.699 4.640 -0.000 0.000 0.204 83 D C 0.889 177.192 176.300 0.005 0.000 0.964 83 D CA 0.817 54.816 54.000 -0.002 0.000 0.846 83 D CB -0.041 40.756 40.800 -0.005 0.000 0.962 83 D HN 0.489 nan 8.370 nan 0.000 0.490 84 I N -2.287 118.289 120.570 0.010 0.000 2.577 84 I HA 0.404 4.574 4.170 -0.000 0.000 0.300 84 I C 1.738 177.869 176.117 0.024 0.000 0.990 84 I CA -0.713 60.597 61.300 0.016 0.000 1.283 84 I CB 1.432 39.444 38.000 0.019 0.000 1.411 84 I HN -0.154 nan 8.210 nan 0.000 0.515 85 G N 3.701 112.517 108.800 0.027 0.000 2.681 85 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.224 85 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.224 85 G C 0.941 175.873 174.900 0.053 0.000 1.100 85 G CA 0.798 45.919 45.100 0.036 0.000 0.743 85 G HN 0.964 nan 8.290 nan 0.000 0.612 86 C N -0.038 119.297 119.300 0.059 0.000 1.439 86 C HA -0.219 4.241 4.460 -0.000 0.000 0.458 86 C C 1.779 176.836 174.990 0.112 0.000 1.453 86 C CA 0.251 59.321 59.018 0.086 0.000 1.683 86 C CB -1.087 26.695 27.740 0.070 0.000 3.038 86 C HN 0.526 nan 8.230 nan 0.000 0.548 87 Y N 6.209 126.522 120.300 0.022 0.000 2.092 87 Y HA -0.078 4.472 4.550 -0.000 0.000 0.282 87 Y C 2.432 178.346 175.900 0.025 0.000 1.126 87 Y CA 2.423 60.533 58.100 0.017 0.000 1.111 87 Y CB -0.434 38.031 38.460 0.009 0.000 0.987 87 Y HN 0.818 nan 8.280 nan 0.000 0.489 88 R N -0.012 120.523 120.500 0.057 0.000 2.185 88 R HA -0.147 4.193 4.340 -0.000 0.000 0.247 88 R C 2.269 178.562 176.300 -0.012 0.000 1.159 88 R CA 1.505 57.576 56.100 -0.050 0.000 0.988 88 R CB -1.599 28.761 30.300 0.101 0.000 0.871 88 R HN 0.483 nan 8.270 nan 0.000 0.458 89 G N 1.673 110.498 108.800 0.042 0.000 2.432 89 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 89 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 89 G C 1.523 176.432 174.900 0.014 0.000 1.135 89 G CA 0.563 45.706 45.100 0.072 0.000 0.767 89 G HN 0.221 nan 8.290 nan 0.000 0.550 90 L N -0.315 120.851 121.223 -0.095 0.000 2.131 90 L HA 0.079 4.419 4.340 -0.000 0.000 0.206 90 L C 2.977 179.740 176.870 -0.178 0.000 1.087 90 L CA 0.276 55.041 54.840 -0.126 0.000 0.767 90 L CB -0.290 41.675 42.059 -0.157 0.000 0.917 90 L HN 0.016 nan 8.230 nan 0.000 0.441 91 R N -0.493 119.810 120.500 -0.328 0.000 2.200 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 91 R C 2.023 178.187 176.300 -0.227 0.000 1.127 91 R CA 1.020 56.924 56.100 -0.326 0.000 0.989 91 R CB -0.811 29.230 30.300 -0.430 0.000 0.869 91 R HN 0.500 nan 8.270 nan 0.000 0.459 92 H N 0.148 119.148 119.070 -0.117 0.000 2.415 92 H HA 0.130 4.686 4.556 -0.000 0.000 0.297 92 H C 2.060 177.352 175.328 -0.061 0.000 1.048 92 H CA 0.845 56.851 56.048 -0.071 0.000 1.365 92 H CB 0.314 30.044 29.762 -0.054 0.000 1.421 92 H HN 0.135 nan 8.280 nan 0.000 0.533 93 R N 0.422 120.955 120.500 0.055 0.000 2.070 93 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 93 R C 2.041 178.336 176.300 -0.009 0.000 1.138 93 R CA 0.755 56.863 56.100 0.014 0.000 0.936 93 R CB 0.047 30.344 30.300 -0.006 0.000 0.839 93 R HN 0.040 nan 8.270 nan 0.000 0.429 94 R N 0.331 120.809 120.500 -0.038 0.000 2.339 94 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 94 R C 0.617 176.892 176.300 -0.041 0.000 1.018 94 R CA 0.632 56.706 56.100 -0.042 0.000 1.036 94 R CB -0.657 29.607 30.300 -0.060 0.000 0.899 94 R HN 0.531 nan 8.270 nan 0.000 0.473 95 G N 1.635 110.412 108.800 -0.038 0.000 2.395 95 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.300 95 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.300 95 G C -0.129 174.737 174.900 -0.057 0.000 0.998 95 G CA 0.352 45.431 45.100 -0.036 0.000 1.046 95 G HN 0.249 nan 8.290 nan 0.000 0.513 96 L N 0.292 121.460 121.223 -0.092 0.000 2.341 96 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 96 L C -1.686 175.116 176.870 -0.113 0.000 1.009 96 L CA -2.777 52.012 54.840 -0.084 0.000 0.819 96 L CB 2.192 44.206 42.059 -0.075 0.000 1.323 96 L HN -0.067 nan 8.230 nan 0.000 0.425 97 P HA -0.111 nan 4.420 nan 0.000 0.263 97 P C 0.071 177.304 177.300 -0.112 0.000 1.162 97 P CA 0.280 63.331 63.100 -0.082 0.000 0.758 97 P CB 0.602 32.277 31.700 -0.042 0.000 0.773 98 V N 3.227 123.052 119.914 -0.148 0.000 3.319 98 V HA 0.190 4.310 4.120 -0.000 0.000 0.317 98 V C 1.377 177.441 176.094 -0.050 0.000 1.411 98 V CA 0.414 62.615 62.300 -0.165 0.000 1.112 98 V CB -0.778 30.826 31.823 -0.365 0.000 1.031 98 V HN 0.509 nan 8.190 nan 0.000 0.448 99 R N 1.290 121.777 120.500 -0.021 0.000 2.903 99 R HA 0.418 4.758 4.340 -0.000 0.000 0.363 99 R C 0.881 177.195 176.300 0.022 0.000 1.161 99 R CA 0.135 56.240 56.100 0.009 0.000 1.109 99 R CB 1.038 31.336 30.300 -0.002 0.000 1.399 99 R HN 0.413 nan 8.270 nan 0.000 0.587 100 G N 2.233 111.062 108.800 0.048 0.000 2.342 100 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 100 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 100 G C -0.402 174.511 174.900 0.022 0.000 0.922 100 G CA 0.283 45.409 45.100 0.043 0.000 1.342 100 G HN 0.403 nan 8.290 nan 0.000 0.430 101 Q N -1.002 118.810 119.800 0.020 0.000 2.605 101 Q HA 0.687 5.027 4.340 -0.000 0.000 0.296 101 Q C 0.331 176.337 176.000 0.010 0.000 1.056 101 Q CA -1.199 54.610 55.803 0.009 0.000 0.778 101 Q CB 1.289 30.027 28.738 0.000 0.000 1.497 101 Q HN 0.709 nan 8.270 nan 0.000 0.443 102 R N -0.713 119.790 120.500 0.005 0.000 2.490 102 R HA 0.414 4.754 4.340 -0.000 0.000 0.280 102 R C 0.268 176.569 176.300 0.002 0.000 1.077 102 R CA 0.073 56.176 56.100 0.005 0.000 1.065 102 R CB 0.404 30.705 30.300 0.002 0.000 1.003 102 R HN 0.764 nan 8.270 nan 0.000 0.470 103 T N -1.076 113.480 114.554 0.004 0.000 3.145 103 T HA 0.155 4.505 4.350 -0.000 0.000 0.281 103 T C 1.305 176.005 174.700 -0.000 0.000 1.003 103 T CA -0.522 61.578 62.100 -0.000 0.000 0.901 103 T CB 0.055 68.923 68.868 -0.000 0.000 1.112 103 T HN 0.716 nan 8.240 nan 0.000 0.535 104 R N 1.351 121.851 120.500 0.001 0.000 2.148 104 R HA 0.061 4.401 4.340 -0.000 0.000 0.223 104 R C 1.222 177.522 176.300 -0.001 0.000 1.088 104 R CA 1.737 57.837 56.100 0.001 0.000 0.985 104 R CB 0.014 30.315 30.300 0.001 0.000 0.880 104 R HN 0.642 nan 8.270 nan 0.000 0.451 105 T N -2.736 111.817 114.554 -0.002 0.000 2.501 105 T HA 0.155 4.505 4.350 -0.000 0.000 0.201 105 T C -0.484 174.213 174.700 -0.004 0.000 0.734 105 T CA -0.795 61.304 62.100 -0.003 0.000 1.356 105 T CB -0.237 68.630 68.868 -0.002 0.000 1.754 105 T HN 0.049 nan 8.240 nan 0.000 0.455 106 N N 2.166 120.864 118.700 -0.004 0.000 1.865 106 N HA 0.111 4.851 4.740 -0.000 0.000 0.287 106 N C 0.177 175.682 175.510 -0.007 0.000 1.348 106 N CA 0.791 53.838 53.050 -0.005 0.000 0.968 106 N CB -0.342 38.142 38.487 -0.005 0.000 1.358 106 N HN 0.874 nan 8.380 nan 0.000 0.478 107 A N 1.704 124.519 122.820 -0.008 0.000 2.504 107 A HA 0.173 4.493 4.320 -0.000 0.000 0.263 107 A C 1.427 179.004 177.584 -0.012 0.000 0.885 107 A CA -0.457 51.573 52.037 -0.012 0.000 1.086 107 A CB 0.501 19.493 19.000 -0.012 0.000 1.203 107 A HN 0.188 nan 8.150 nan 0.000 0.496 108 R N -0.231 120.263 120.500 -0.010 0.000 2.081 108 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 108 R C 2.007 178.302 176.300 -0.009 0.000 1.131 108 R CA 1.944 58.038 56.100 -0.009 0.000 0.960 108 R CB -1.526 28.770 30.300 -0.007 0.000 0.856 108 R HN 0.433 nan 8.270 nan 0.000 0.436 109 T N 0.144 114.692 114.554 -0.009 0.000 2.849 109 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 109 T C 1.816 176.510 174.700 -0.010 0.000 1.066 109 T CA 1.495 63.590 62.100 -0.009 0.000 1.130 109 T CB 0.001 68.863 68.868 -0.009 0.000 0.864 109 T HN 0.077 nan 8.240 nan 0.000 0.481 110 R N -0.268 120.223 120.500 -0.015 0.000 2.206 110 R HA 0.301 4.641 4.340 -0.000 0.000 0.198 110 R C 2.299 178.588 176.300 -0.017 0.000 0.986 110 R CA 0.742 56.831 56.100 -0.019 0.000 1.029 110 R CB 0.215 30.495 30.300 -0.034 0.000 0.966 110 R HN 0.206 nan 8.270 nan 0.000 0.487 111 K N -1.029 119.362 120.400 -0.015 0.000 2.276 111 K HA 0.270 4.590 4.320 -0.000 0.000 0.198 111 K C 0.667 177.262 176.600 -0.009 0.000 1.052 111 K CA 0.734 57.013 56.287 -0.013 0.000 0.984 111 K CB 0.700 33.193 32.500 -0.013 0.000 0.836 111 K HN 0.296 nan 8.250 nan 0.000 0.490 112 G N 1.466 110.261 108.800 -0.008 0.000 2.513 112 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 112 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 112 G C -2.609 172.288 174.900 -0.005 0.000 1.176 112 G CA -0.940 44.157 45.100 -0.006 0.000 0.967 112 G HN 0.044 nan 8.290 nan 0.000 0.587 113 P HA 0.431 nan 4.420 nan 0.000 0.268 113 P C 0.123 177.421 177.300 -0.004 0.000 1.205 113 P CA -0.051 63.046 63.100 -0.004 0.000 0.771 113 P CB 0.487 32.185 31.700 -0.003 0.000 0.858 114 R N 2.792 123.290 120.500 -0.004 0.000 2.442 114 R HA 0.101 4.441 4.340 -0.000 0.000 0.291 114 R C 0.030 176.328 176.300 -0.003 0.000 1.069 114 R CA 0.112 56.210 56.100 -0.004 0.000 1.022 114 R CB 0.245 30.543 30.300 -0.003 0.000 0.976 114 R HN 0.370 nan 8.270 nan 0.000 0.443 115 K N 3.397 123.795 120.400 -0.003 0.000 2.385 115 K HA 0.153 4.473 4.320 -0.000 0.000 0.229 115 K C -0.449 176.150 176.600 -0.003 0.000 1.089 115 K CA -0.348 55.937 56.287 -0.003 0.000 1.060 115 K CB 1.260 33.758 32.500 -0.003 0.000 1.698 115 K HN 0.564 nan 8.250 nan 0.000 0.469 116 T N 0.848 115.401 114.554 -0.002 0.000 2.791 116 T HA 0.108 4.458 4.350 -0.000 0.000 0.323 116 T C 0.708 175.407 174.700 -0.002 0.000 1.082 116 T CA -0.195 61.904 62.100 -0.002 0.000 1.084 116 T CB 0.634 69.501 68.868 -0.002 0.000 0.992 116 T HN 0.175 nan 8.240 nan 0.000 0.547 117 V N -0.745 119.168 119.914 -0.002 0.000 3.065 117 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 117 V C 0.400 176.494 176.094 -0.001 0.000 1.412 117 V CA -1.181 61.118 62.300 -0.001 0.000 1.039 117 V CB 1.027 32.849 31.823 -0.001 0.000 1.077 117 V HN 1.045 nan 8.190 nan 0.000 0.473 118 A N -0.803 122.017 122.820 -0.001 0.000 2.260 118 A HA 0.937 5.257 4.320 -0.000 0.000 0.278 118 A C 0.424 178.008 177.584 -0.001 0.000 1.269 118 A CA 0.393 52.429 52.037 -0.001 0.000 0.824 118 A CB 0.149 19.149 19.000 -0.001 0.000 1.238 118 A HN 2.228 nan 8.150 nan 0.000 0.507 119 G N 0.000 108.800 108.800 -0.001 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925