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 2zm6_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK 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 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 R N 1.237 121.751 120.500 0.023 0.000 3.029 3 R HA 0.775 5.115 4.340 0.000 0.000 0.239 3 R C -0.133 176.186 176.300 0.032 0.000 1.351 3 R CA -1.225 54.892 56.100 0.028 0.000 1.052 3 R CB 0.542 30.858 30.300 0.025 0.000 1.354 3 R HN 0.778 nan 8.270 nan 0.000 0.499 4 I N 1.120 121.710 120.570 0.034 0.000 2.749 4 I HA -0.315 3.855 4.170 0.000 0.000 0.137 4 I C -0.273 175.869 176.117 0.041 0.000 0.886 4 I CA 0.712 62.034 61.300 0.036 0.000 2.767 4 I CB -0.652 37.366 38.000 0.030 0.000 0.567 4 I HN 0.673 nan 8.210 nan 0.000 0.352 5 A N 5.412 128.260 122.820 0.047 0.000 2.411 5 A HA 0.700 5.020 4.320 0.000 0.000 0.285 5 A C 0.625 178.241 177.584 0.054 0.000 1.129 5 A CA 0.289 52.359 52.037 0.054 0.000 0.736 5 A CB 1.438 20.473 19.000 0.059 0.000 1.186 5 A HN 1.703 nan 8.150 nan 0.000 0.445 6 G N 1.046 109.875 108.800 0.049 0.000 4.026 6 G HA2 -0.198 3.762 3.960 0.000 0.000 0.309 6 G HA3 -0.198 3.762 3.960 0.000 0.000 0.309 6 G C 0.888 175.807 174.900 0.032 0.000 1.411 6 G CA 1.457 46.583 45.100 0.042 0.000 1.037 6 G HN 2.164 nan 8.290 nan 0.000 0.687 7 V N -2.895 117.039 119.914 0.032 0.000 3.544 7 V HA 0.523 4.643 4.120 0.000 0.000 0.298 7 V C 0.199 176.312 176.094 0.032 0.000 1.580 7 V CA 0.533 62.849 62.300 0.026 0.000 1.122 7 V CB 0.913 32.745 31.823 0.015 0.000 0.951 7 V HN 0.471 nan 8.190 nan 0.000 0.448 8 E N 1.317 121.543 120.200 0.043 0.000 2.318 8 E HA 0.660 5.011 4.350 0.000 0.000 0.265 8 E C -0.783 175.852 176.600 0.058 0.000 1.069 8 E CA -0.367 56.066 56.400 0.055 0.000 0.893 8 E CB 2.585 32.330 29.700 0.074 0.000 1.076 8 E HN 0.463 nan 8.360 nan 0.000 0.414 9 I N 3.591 124.201 120.570 0.068 0.000 2.563 9 I HA 0.184 4.354 4.170 0.000 0.000 0.276 9 I C -2.232 173.943 176.117 0.096 0.000 1.074 9 I CA -1.603 59.736 61.300 0.065 0.000 1.124 9 I CB 1.679 39.708 38.000 0.049 0.000 1.225 9 I HN 0.040 nan 8.210 nan 0.000 0.482 10 P HA 0.509 nan 4.420 nan 0.000 0.297 10 P C -0.940 176.373 177.300 0.021 0.000 1.319 10 P CA -0.499 62.660 63.100 0.097 0.000 0.810 10 P CB 1.995 33.690 31.700 -0.008 0.000 0.947 11 R N 2.593 123.116 120.500 0.039 0.000 2.734 11 R HA 0.301 4.641 4.340 0.000 0.000 0.271 11 R C 0.280 176.586 176.300 0.009 0.000 1.021 11 R CA -0.538 55.568 56.100 0.011 0.000 0.893 11 R CB 1.061 31.377 30.300 0.026 0.000 1.244 11 R HN 0.440 nan 8.270 nan 0.000 0.464 12 N N 0.096 118.795 118.700 -0.001 0.000 2.972 12 N HA -0.164 4.576 4.740 0.000 0.000 0.225 12 N C -1.129 174.375 175.510 -0.011 0.000 0.883 12 N CA 1.907 54.957 53.050 0.000 0.000 1.010 12 N CB -0.258 38.237 38.487 0.014 0.000 1.052 12 N HN 0.619 nan 8.380 nan 0.000 0.598 13 K N 0.447 120.828 120.400 -0.033 0.000 2.380 13 K HA 0.454 4.774 4.320 0.000 0.000 0.243 13 K C 0.387 176.950 176.600 -0.062 0.000 1.071 13 K CA -0.777 55.480 56.287 -0.049 0.000 0.942 13 K CB 1.013 33.465 32.500 -0.079 0.000 1.324 13 K HN -0.000 nan 8.250 nan 0.000 0.517 14 R N 0.399 120.859 120.500 -0.067 0.000 2.679 14 R HA 0.039 4.379 4.340 0.000 0.000 0.269 14 R C 1.415 177.662 176.300 -0.087 0.000 1.076 14 R CA -0.284 55.779 56.100 -0.060 0.000 1.160 14 R CB 0.503 30.773 30.300 -0.049 0.000 1.054 14 R HN 0.334 nan 8.270 nan 0.000 0.507 15 V N 1.937 121.814 119.914 -0.061 0.000 2.237 15 V HA -0.295 3.825 4.120 0.000 0.000 0.245 15 V C 1.991 178.037 176.094 -0.080 0.000 1.046 15 V CA 2.210 64.473 62.300 -0.061 0.000 1.007 15 V CB -0.683 31.125 31.823 -0.025 0.000 0.638 15 V HN 0.909 nan 8.190 nan 0.000 0.445 16 D N 1.061 121.427 120.400 -0.057 0.000 2.157 16 D HA -0.209 4.431 4.640 0.000 0.000 0.191 16 D C 2.058 178.303 176.300 -0.092 0.000 1.004 16 D CA 2.033 55.999 54.000 -0.056 0.000 0.854 16 D CB -1.064 39.714 40.800 -0.036 0.000 0.936 16 D HN 0.367 nan 8.370 nan 0.000 0.446 17 V N 2.233 122.080 119.914 -0.112 0.000 2.216 17 V HA -0.244 3.876 4.120 0.000 0.000 0.243 17 V C 2.994 178.907 176.094 -0.302 0.000 1.044 17 V CA 2.285 64.492 62.300 -0.156 0.000 0.995 17 V CB -1.335 30.400 31.823 -0.146 0.000 0.633 17 V HN 0.444 nan 8.190 nan 0.000 0.446 18 A N 0.235 122.818 122.820 -0.396 0.000 1.887 18 A HA -0.352 3.968 4.320 0.000 0.000 0.225 18 A C 2.166 179.505 177.584 -0.409 0.000 1.464 18 A CA 2.882 54.577 52.037 -0.571 0.000 0.717 18 A CB -1.232 17.587 19.000 -0.302 0.000 0.848 18 A HN 0.536 nan 8.150 nan 0.000 0.477 19 L N -0.646 120.466 121.223 -0.185 0.000 2.283 19 L HA -0.258 4.082 4.340 0.000 0.000 0.217 19 L C 2.657 179.496 176.870 -0.052 0.000 1.104 19 L CA 1.699 56.487 54.840 -0.087 0.000 0.772 19 L CB -0.952 41.066 42.059 -0.067 0.000 0.899 19 L HN 0.532 nan 8.230 nan 0.000 0.439 20 T N -1.717 112.802 114.554 -0.058 0.000 2.720 20 T HA -0.209 4.141 4.350 0.000 0.000 0.268 20 T C 1.630 176.438 174.700 0.181 0.000 1.037 20 T CA 1.157 63.277 62.100 0.034 0.000 1.144 20 T CB -0.335 68.576 68.868 0.072 0.000 0.864 20 T HN 0.207 nan 8.240 nan 0.000 0.444 21 Y N 1.391 121.673 120.300 -0.029 0.000 2.283 21 Y HA 0.003 4.553 4.550 0.000 0.000 0.285 21 Y C 1.210 177.113 175.900 0.005 0.000 1.176 21 Y CA -0.558 57.536 58.100 -0.009 0.000 1.229 21 Y CB -1.385 37.075 38.460 0.000 0.000 0.975 21 Y HN 0.303 nan 8.280 nan 0.000 0.537 22 I N -0.524 120.142 120.570 0.161 0.000 2.496 22 I HA -0.118 4.052 4.170 0.000 0.000 0.285 22 I C 1.510 177.672 176.117 0.075 0.000 1.080 22 I CA -0.271 61.093 61.300 0.107 0.000 1.404 22 I CB 0.266 38.303 38.000 0.062 0.000 1.403 22 I HN -0.034 nan 8.210 nan 0.000 0.539 23 Y N 5.894 126.193 120.300 -0.002 0.000 2.096 23 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 23 Y C 2.192 178.069 175.900 -0.039 0.000 1.192 23 Y CA 2.340 60.430 58.100 -0.017 0.000 1.143 23 Y CB -0.197 38.256 38.460 -0.011 0.000 0.963 23 Y HN 0.696 nan 8.280 nan 0.000 0.505 24 G N -0.782 108.012 108.800 -0.010 0.000 2.712 24 G HA2 0.093 4.053 3.960 0.000 0.000 0.212 24 G HA3 0.093 4.053 3.960 0.000 0.000 0.212 24 G C 0.375 175.123 174.900 -0.252 0.000 1.142 24 G CA 0.078 45.100 45.100 -0.130 0.000 0.789 24 G HN 0.288 nan 8.290 nan 0.000 0.535 25 I N 1.021 121.458 120.570 -0.222 0.000 2.359 25 I HA 0.551 4.721 4.170 0.000 0.000 0.294 25 I C 0.613 176.606 176.117 -0.208 0.000 0.987 25 I CA -0.785 60.343 61.300 -0.286 0.000 1.225 25 I CB 1.953 39.800 38.000 -0.255 0.000 1.366 25 I HN 0.011 nan 8.210 nan 0.000 0.466 26 G N 3.528 112.193 108.800 -0.225 0.000 2.685 26 G HA2 0.281 4.241 3.960 0.000 0.000 0.298 26 G HA3 0.281 4.241 3.960 0.000 0.000 0.298 26 G C 0.306 175.128 174.900 -0.129 0.000 1.277 26 G CA -0.533 44.475 45.100 -0.153 0.000 0.986 26 G HN 0.497 nan 8.290 nan 0.000 0.487 27 K N -0.330 120.019 120.400 -0.085 0.000 2.641 27 K HA -0.116 4.204 4.320 0.000 0.000 0.195 27 K C 1.695 178.254 176.600 -0.068 0.000 1.041 27 K CA 0.997 57.246 56.287 -0.065 0.000 0.937 27 K CB -0.209 32.265 32.500 -0.042 0.000 0.779 27 K HN 0.457 nan 8.250 nan 0.000 0.492 28 A N 0.452 123.214 122.820 -0.096 0.000 2.106 28 A HA 0.043 4.363 4.320 0.000 0.000 0.218 28 A C 1.925 179.447 177.584 -0.103 0.000 1.718 28 A CA -0.022 51.965 52.037 -0.082 0.000 0.768 28 A CB -0.207 18.744 19.000 -0.083 0.000 1.321 28 A HN 0.155 nan 8.150 nan 0.000 0.567 29 R N 0.213 120.584 120.500 -0.215 0.000 2.134 29 R HA -0.263 4.077 4.340 0.000 0.000 0.248 29 R C 2.359 178.538 176.300 -0.202 0.000 1.143 29 R CA 1.610 57.494 56.100 -0.360 0.000 0.957 29 R CB -0.773 29.001 30.300 -0.877 0.000 0.867 29 R HN 0.525 nan 8.270 nan 0.000 0.441 30 A N 1.790 124.503 122.820 -0.178 0.000 1.884 30 A HA -0.252 4.068 4.320 0.000 0.000 0.219 30 A C 2.051 179.638 177.584 0.005 0.000 1.197 30 A CA 1.903 53.895 52.037 -0.075 0.000 0.637 30 A CB -0.433 18.519 19.000 -0.081 0.000 0.827 30 A HN 0.303 nan 8.150 nan 0.000 0.450 31 K N -0.770 119.629 120.400 -0.002 0.000 2.097 31 K HA -0.127 4.193 4.320 0.000 0.000 0.205 31 K C 1.719 178.365 176.600 0.077 0.000 1.050 31 K CA 1.316 57.620 56.287 0.028 0.000 0.938 31 K CB -0.112 32.395 32.500 0.011 0.000 0.718 31 K HN 0.671 nan 8.250 nan 0.000 0.442 32 E N 0.121 120.382 120.200 0.102 0.000 2.416 32 E HA 0.011 4.361 4.350 0.000 0.000 0.189 32 E C 0.475 177.286 176.600 0.351 0.000 1.091 32 E CA -0.132 56.383 56.400 0.191 0.000 0.889 32 E CB 0.256 30.077 29.700 0.201 0.000 1.015 32 E HN 0.288 nan 8.360 nan 0.000 0.479 33 A N -0.243 122.770 122.820 0.322 0.000 2.551 33 A HA 0.251 4.571 4.320 0.000 0.000 0.252 33 A C 1.303 179.069 177.584 0.304 0.000 1.199 33 A CA -0.320 52.006 52.037 0.481 0.000 0.972 33 A CB 0.443 19.711 19.000 0.446 0.000 1.153 33 A HN 0.282 nan 8.150 nan 0.000 0.559 34 L N -1.295 120.038 121.223 0.182 0.000 2.500 34 L HA 0.168 4.508 4.340 0.000 0.000 0.219 34 L C 2.010 178.932 176.870 0.087 0.000 1.057 34 L CA 0.450 55.358 54.840 0.113 0.000 0.854 34 L CB -0.056 42.046 42.059 0.071 0.000 1.078 34 L HN 0.348 nan 8.230 nan 0.000 0.480 35 E N 0.721 120.976 120.200 0.093 0.000 2.204 35 E HA -0.134 4.216 4.350 0.000 0.000 0.194 35 E C 1.149 177.780 176.600 0.052 0.000 0.989 35 E CA 0.703 57.141 56.400 0.064 0.000 0.824 35 E CB 0.228 29.969 29.700 0.067 0.000 0.756 35 E HN 0.266 nan 8.360 nan 0.000 0.477 36 K N 0.138 120.585 120.400 0.078 0.000 2.469 36 K HA 0.093 4.413 4.320 0.000 0.000 0.201 36 K C 0.487 177.058 176.600 -0.048 0.000 1.028 36 K CA 0.408 56.690 56.287 -0.009 0.000 1.170 36 K CB 0.815 33.283 32.500 -0.053 0.000 0.874 36 K HN 0.000 nan 8.250 nan 0.000 0.507 37 T N -1.828 112.732 114.554 0.011 0.000 3.123 37 T HA 0.090 4.440 4.350 0.000 0.000 0.266 37 T C 0.927 175.633 174.700 0.010 0.000 0.873 37 T CA 0.398 62.502 62.100 0.006 0.000 0.854 37 T CB 1.076 69.975 68.868 0.052 0.000 1.254 37 T HN 0.327 nan 8.240 nan 0.000 0.570 38 G N 2.418 111.228 108.800 0.017 0.000 2.184 38 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 38 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 38 G C 0.103 175.013 174.900 0.016 0.000 0.975 38 G CA 0.141 45.249 45.100 0.012 0.000 0.642 38 G HN 0.606 nan 8.290 nan 0.000 0.536 39 I N 1.171 121.755 120.570 0.024 0.000 2.496 39 I HA 0.121 4.291 4.170 0.000 0.000 0.285 39 I C 0.865 176.993 176.117 0.019 0.000 1.080 39 I CA -0.424 60.889 61.300 0.022 0.000 1.404 39 I CB 0.808 38.826 38.000 0.030 0.000 1.403 39 I HN 0.173 nan 8.210 nan 0.000 0.539 40 N N 8.328 127.036 118.700 0.012 0.000 2.405 40 N HA 0.104 4.844 4.740 0.000 0.000 0.260 40 N C -1.782 173.731 175.510 0.006 0.000 1.152 40 N CA -1.346 51.710 53.050 0.009 0.000 0.948 40 N CB 1.283 39.773 38.487 0.006 0.000 1.111 40 N HN 0.326 nan 8.380 nan 0.000 0.485 41 P HA -0.203 nan 4.420 nan 0.000 0.218 41 P C 0.999 178.293 177.300 -0.009 0.000 1.154 41 P CA 1.430 64.528 63.100 -0.002 0.000 0.872 41 P CB 0.157 31.856 31.700 -0.002 0.000 0.790 42 A N -0.758 122.058 122.820 -0.006 0.000 1.997 42 A HA -0.167 4.153 4.320 0.000 0.000 0.221 42 A C 1.252 178.831 177.584 -0.008 0.000 1.172 42 A CA 1.919 53.952 52.037 -0.007 0.000 0.645 42 A CB -1.985 17.012 19.000 -0.004 0.000 0.813 42 A HN 0.387 nan 8.150 nan 0.000 0.454 43 T N -1.587 112.963 114.554 -0.006 0.000 2.907 43 T HA 0.500 4.850 4.350 0.000 0.000 0.298 43 T C 0.223 174.916 174.700 -0.011 0.000 1.017 43 T CA -0.779 61.317 62.100 -0.006 0.000 1.118 43 T CB 0.907 69.773 68.868 -0.002 0.000 0.948 43 T HN 0.244 nan 8.240 nan 0.000 0.531 44 R N 1.688 122.181 120.500 -0.011 0.000 2.801 44 R HA 0.321 4.661 4.340 0.000 0.000 0.273 44 R C 1.614 177.905 176.300 -0.015 0.000 1.080 44 R CA -0.759 55.331 56.100 -0.016 0.000 1.197 44 R CB -0.253 30.041 30.300 -0.011 0.000 1.109 44 R HN 0.597 nan 8.270 nan 0.000 0.535 45 V N 2.536 122.437 119.914 -0.021 0.000 2.358 45 V HA -0.274 3.846 4.120 0.000 0.000 0.246 45 V C 1.964 178.055 176.094 -0.005 0.000 1.047 45 V CA 2.270 64.560 62.300 -0.017 0.000 1.035 45 V CB -0.734 31.074 31.823 -0.025 0.000 0.658 45 V HN 0.791 nan 8.190 nan 0.000 0.452 46 K N 0.386 120.783 120.400 -0.004 0.000 2.281 46 K HA -0.164 4.156 4.320 0.000 0.000 0.203 46 K C 0.513 177.115 176.600 0.002 0.000 1.046 46 K CA 1.775 58.063 56.287 0.002 0.000 0.938 46 K CB -0.271 32.230 32.500 0.003 0.000 0.737 46 K HN 0.386 nan 8.250 nan 0.000 0.458 47 D N 1.397 121.798 120.400 0.001 0.000 2.894 47 D HA 0.201 4.841 4.640 0.000 0.000 0.248 47 D C -0.435 175.867 176.300 0.003 0.000 1.291 47 D CA -0.003 53.998 54.000 0.002 0.000 0.840 47 D CB 0.230 41.030 40.800 0.001 0.000 1.044 47 D HN 0.179 nan 8.370 nan 0.000 0.484 48 L N 0.381 121.606 121.223 0.004 0.000 2.334 48 L HA 0.275 4.615 4.340 0.000 0.000 0.275 48 L C 0.675 177.550 176.870 0.008 0.000 1.036 48 L CA -0.434 54.411 54.840 0.007 0.000 0.807 48 L CB 1.832 43.896 42.059 0.009 0.000 1.231 48 L HN -0.180 nan 8.230 nan 0.000 0.438 49 T N 1.315 115.875 114.554 0.009 0.000 2.814 49 T HA -0.017 4.333 4.350 0.000 0.000 0.297 49 T C 1.126 175.833 174.700 0.011 0.000 0.956 49 T CA -0.067 62.038 62.100 0.009 0.000 1.123 49 T CB 1.016 69.888 68.868 0.008 0.000 0.902 49 T HN 0.678 nan 8.240 nan 0.000 0.528 50 E N 3.147 123.354 120.200 0.011 0.000 2.169 50 E HA -0.290 4.060 4.350 0.000 0.000 0.202 50 E C 2.153 178.762 176.600 0.014 0.000 1.016 50 E CA 1.627 58.035 56.400 0.012 0.000 0.817 50 E CB -0.099 29.607 29.700 0.011 0.000 0.736 50 E HN 0.786 nan 8.360 nan 0.000 0.462 51 A N 0.724 123.552 122.820 0.012 0.000 1.873 51 A HA -0.218 4.102 4.320 0.000 0.000 0.215 51 A C 1.953 179.547 177.584 0.016 0.000 1.186 51 A CA 1.608 53.652 52.037 0.012 0.000 0.616 51 A CB -0.529 18.476 19.000 0.008 0.000 0.823 51 A HN 0.355 nan 8.150 nan 0.000 0.442 52 E N -0.265 119.945 120.200 0.016 0.000 2.049 52 E HA -0.186 4.164 4.350 0.000 0.000 0.198 52 E C 2.027 178.645 176.600 0.029 0.000 1.007 52 E CA 1.601 58.014 56.400 0.020 0.000 0.809 52 E CB -0.462 29.248 29.700 0.018 0.000 0.749 52 E HN 0.367 nan 8.360 nan 0.000 0.450 53 V N 1.101 121.031 119.914 0.027 0.000 2.233 53 V HA -0.328 3.792 4.120 0.000 0.000 0.252 53 V C 2.431 178.549 176.094 0.040 0.000 1.063 53 V CA 1.966 64.285 62.300 0.032 0.000 1.032 53 V CB -0.719 31.119 31.823 0.025 0.000 0.645 53 V HN 0.154 nan 8.190 nan 0.000 0.446 54 V N -0.065 119.869 119.914 0.033 0.000 2.282 54 V HA -0.318 3.802 4.120 0.000 0.000 0.249 54 V C 2.610 178.732 176.094 0.047 0.000 1.057 54 V CA 2.375 64.696 62.300 0.036 0.000 1.032 54 V CB -0.904 30.934 31.823 0.025 0.000 0.645 54 V HN 0.500 nan 8.190 nan 0.000 0.447 55 R N -0.451 120.075 120.500 0.043 0.000 2.094 55 R HA -0.204 4.136 4.340 0.000 0.000 0.239 55 R C 2.379 178.739 176.300 0.100 0.000 1.137 55 R CA 1.914 58.044 56.100 0.051 0.000 0.943 55 R CB -0.793 29.526 30.300 0.032 0.000 0.850 55 R HN 0.413 nan 8.270 nan 0.000 0.433 56 L N 0.668 121.956 121.223 0.107 0.000 1.990 56 L HA -0.281 4.059 4.340 0.000 0.000 0.213 56 L C 2.934 179.893 176.870 0.148 0.000 1.072 56 L CA 1.610 56.541 54.840 0.151 0.000 0.755 56 L CB -0.326 41.796 42.059 0.106 0.000 0.889 56 L HN 0.238 nan 8.230 nan 0.000 0.432 57 R N 0.019 120.579 120.500 0.099 0.000 2.127 57 R HA -0.237 4.103 4.340 0.000 0.000 0.228 57 R C 2.120 178.474 176.300 0.089 0.000 1.125 57 R CA 2.241 58.390 56.100 0.081 0.000 0.904 57 R CB -0.386 29.949 30.300 0.058 0.000 0.831 57 R HN 0.375 nan 8.270 nan 0.000 0.431 58 E N -0.667 119.583 120.200 0.082 0.000 2.136 58 E HA -0.292 4.058 4.350 0.000 0.000 0.202 58 E C 1.821 178.494 176.600 0.123 0.000 1.019 58 E CA 1.736 58.182 56.400 0.078 0.000 0.819 58 E CB -0.423 29.310 29.700 0.055 0.000 0.739 58 E HN 0.391 nan 8.360 nan 0.000 0.458 59 Y N 1.827 122.113 120.300 -0.023 0.000 2.118 59 Y HA -0.257 4.293 4.550 0.000 0.000 0.260 59 Y C 2.411 178.258 175.900 -0.089 0.000 1.087 59 Y CA 1.075 59.130 58.100 -0.074 0.000 1.075 59 Y CB -0.980 37.447 38.460 -0.056 0.000 0.995 59 Y HN -0.210 nan 8.280 nan 0.000 0.475 60 V N 1.333 121.146 119.914 -0.168 0.000 2.280 60 V HA -0.408 3.712 4.120 0.000 0.000 0.258 60 V C 2.386 178.470 176.094 -0.016 0.000 1.081 60 V CA 2.524 64.744 62.300 -0.134 0.000 1.070 60 V CB -0.875 31.023 31.823 0.125 0.000 0.666 60 V HN 0.504 nan 8.190 nan 0.000 0.450 61 E N -0.321 119.892 120.200 0.022 0.000 2.106 61 E HA -0.141 4.209 4.350 0.000 0.000 0.192 61 E C 1.559 178.162 176.600 0.006 0.000 0.984 61 E CA 0.776 57.197 56.400 0.035 0.000 0.806 61 E CB -0.156 29.570 29.700 0.042 0.000 0.750 61 E HN 0.622 nan 8.360 nan 0.000 0.458 62 N N 0.181 118.872 118.700 -0.014 0.000 3.131 62 N HA -0.002 4.738 4.740 0.000 0.000 0.312 62 N C -0.004 175.455 175.510 -0.085 0.000 1.433 62 N CA 0.176 53.211 53.050 -0.024 0.000 1.141 62 N CB 0.580 39.069 38.487 0.003 0.000 1.431 62 N HN 0.054 nan 8.380 nan 0.000 0.523 63 T N -1.509 112.942 114.554 -0.173 0.000 3.759 63 T HA 0.106 4.456 4.350 0.000 0.000 0.245 63 T C -0.928 173.615 174.700 -0.263 0.000 0.867 63 T CA -0.206 61.691 62.100 -0.339 0.000 1.116 63 T CB -0.383 68.049 68.868 -0.727 0.000 1.028 63 T HN 0.116 nan 8.240 nan 0.000 0.381 64 W N 3.278 124.527 121.300 -0.085 0.000 2.237 64 W HA 0.621 5.281 4.660 0.000 0.000 0.335 64 W C 0.385 176.887 176.519 -0.028 0.000 1.230 64 W CA -0.855 56.453 57.345 -0.061 0.000 1.253 64 W CB 0.627 30.030 29.460 -0.095 0.000 1.129 64 W HN 0.345 nan 8.180 nan 0.000 0.590 65 K N 1.790 122.340 120.400 0.251 0.000 2.276 65 K HA 0.407 4.727 4.320 0.000 0.000 0.283 65 K C 0.025 176.720 176.600 0.159 0.000 1.044 65 K CA -0.019 56.360 56.287 0.155 0.000 0.944 65 K CB 0.559 33.133 32.500 0.122 0.000 1.012 65 K HN 0.316 nan 8.250 nan 0.000 0.472 66 L N 1.068 122.372 121.223 0.136 0.000 2.348 66 L HA 0.291 4.631 4.340 0.000 0.000 0.258 66 L C 1.707 178.663 176.870 0.143 0.000 1.208 66 L CA -0.987 53.941 54.840 0.148 0.000 1.241 66 L CB 0.080 42.215 42.059 0.127 0.000 1.742 66 L HN 0.703 nan 8.230 nan 0.000 0.544 67 E N 0.856 121.134 120.200 0.131 0.000 2.041 67 E HA -0.277 4.073 4.350 0.000 0.000 0.227 67 E C 1.558 178.122 176.600 -0.060 0.000 1.039 67 E CA 2.246 58.653 56.400 0.012 0.000 0.904 67 E CB -0.513 29.194 29.700 0.011 0.000 0.808 67 E HN 0.847 nan 8.360 nan 0.000 0.510 68 G N -0.020 108.763 108.800 -0.028 0.000 2.621 68 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 68 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 68 G C 1.242 176.130 174.900 -0.021 0.000 1.127 68 G CA 1.325 46.406 45.100 -0.032 0.000 0.747 68 G HN 0.476 nan 8.290 nan 0.000 0.561 69 E N -1.741 118.458 120.200 -0.002 0.000 2.489 69 E HA 0.254 4.604 4.350 0.000 0.000 0.208 69 E C 2.114 178.730 176.600 0.027 0.000 0.814 69 E CA -0.434 55.974 56.400 0.014 0.000 1.348 69 E CB 0.050 29.770 29.700 0.033 0.000 1.334 69 E HN 0.264 nan 8.360 nan 0.000 0.672 70 L N 1.180 122.438 121.223 0.058 0.000 1.988 70 L HA -0.103 4.237 4.340 0.000 0.000 0.207 70 L C 2.322 179.236 176.870 0.073 0.000 1.071 70 L CA 1.349 56.264 54.840 0.125 0.000 0.744 70 L CB -0.212 42.035 42.059 0.314 0.000 0.893 70 L HN 0.101 nan 8.230 nan 0.000 0.433 71 R N -0.335 120.116 120.500 -0.082 0.000 2.185 71 R HA -0.238 4.102 4.340 0.000 0.000 0.247 71 R C 2.064 178.328 176.300 -0.061 0.000 1.159 71 R CA 1.266 57.266 56.100 -0.166 0.000 0.988 71 R CB -0.618 29.470 30.300 -0.354 0.000 0.871 71 R HN 0.461 nan 8.270 nan 0.000 0.458 72 A N 1.283 124.079 122.820 -0.040 0.000 1.826 72 A HA -0.199 4.121 4.320 0.000 0.000 0.214 72 A C 2.060 179.643 177.584 -0.001 0.000 1.212 72 A CA 1.212 53.236 52.037 -0.021 0.000 0.605 72 A CB -0.647 18.344 19.000 -0.016 0.000 0.861 72 A HN 0.373 nan 8.150 nan 0.000 0.447 73 E N -0.080 120.129 120.200 0.016 0.000 2.108 73 E HA -0.238 4.112 4.350 0.000 0.000 0.203 73 E C 1.914 178.525 176.600 0.018 0.000 1.022 73 E CA 2.431 58.844 56.400 0.022 0.000 0.823 73 E CB -0.336 29.387 29.700 0.037 0.000 0.744 73 E HN 0.390 nan 8.360 nan 0.000 0.456 74 V N 1.013 120.946 119.914 0.033 0.000 2.216 74 V HA -0.279 3.841 4.120 0.000 0.000 0.243 74 V C 2.536 178.630 176.094 -0.002 0.000 1.044 74 V CA 1.929 64.246 62.300 0.027 0.000 0.995 74 V CB -1.640 30.221 31.823 0.062 0.000 0.633 74 V HN 0.481 nan 8.190 nan 0.000 0.446 75 A N 0.914 123.732 122.820 -0.003 0.000 1.893 75 A HA -0.365 3.955 4.320 0.000 0.000 0.222 75 A C 2.430 179.995 177.584 -0.030 0.000 1.309 75 A CA 3.901 55.927 52.037 -0.019 0.000 0.681 75 A CB -1.425 17.562 19.000 -0.021 0.000 0.842 75 A HN 0.892 nan 8.150 nan 0.000 0.468 76 A N -1.161 121.645 122.820 -0.023 0.000 1.930 76 A HA -0.179 4.141 4.320 0.000 0.000 0.217 76 A C 1.930 179.494 177.584 -0.033 0.000 1.175 76 A CA 2.014 54.037 52.037 -0.025 0.000 0.627 76 A CB -0.745 18.246 19.000 -0.015 0.000 0.815 76 A HN 0.593 nan 8.150 nan 0.000 0.443 77 N N 0.190 118.873 118.700 -0.029 0.000 2.132 77 N HA -0.154 4.586 4.740 0.000 0.000 0.191 77 N C 1.437 176.905 175.510 -0.070 0.000 1.015 77 N CA 1.726 54.757 53.050 -0.033 0.000 0.864 77 N CB -0.402 38.074 38.487 -0.019 0.000 1.006 77 N HN 0.611 nan 8.380 nan 0.000 0.430 78 I N 0.223 120.731 120.570 -0.104 0.000 2.193 78 I HA -0.208 3.962 4.170 0.000 0.000 0.240 78 I C 2.208 178.231 176.117 -0.158 0.000 1.084 78 I CA 0.861 62.037 61.300 -0.207 0.000 1.365 78 I CB -0.270 37.590 38.000 -0.233 0.000 1.064 78 I HN 0.108 nan 8.210 nan 0.000 0.410 79 K N 1.472 121.816 120.400 -0.094 0.000 2.362 79 K HA -0.231 4.089 4.320 0.000 0.000 0.202 79 K C 2.143 178.715 176.600 -0.046 0.000 1.045 79 K CA 1.012 57.263 56.287 -0.060 0.000 0.936 79 K CB -0.058 32.419 32.500 -0.038 0.000 0.747 79 K HN 0.160 nan 8.250 nan 0.000 0.467 80 R N 1.200 121.670 120.500 -0.049 0.000 2.177 80 R HA -0.176 4.164 4.340 0.000 0.000 0.221 80 R C 2.310 178.597 176.300 -0.022 0.000 1.110 80 R CA 2.369 58.451 56.100 -0.030 0.000 0.875 80 R CB -0.699 29.585 30.300 -0.027 0.000 0.810 80 R HN 0.395 nan 8.270 nan 0.000 0.437 81 L N -0.585 120.623 121.223 -0.024 0.000 2.349 81 L HA -0.100 4.240 4.340 0.000 0.000 0.220 81 L C 2.562 179.431 176.870 -0.001 0.000 1.130 81 L CA 1.307 56.146 54.840 -0.002 0.000 0.791 81 L CB -0.691 41.375 42.059 0.012 0.000 0.918 81 L HN 0.445 nan 8.230 nan 0.000 0.444 82 M N 1.261 120.847 119.600 -0.025 0.000 2.067 82 M HA -0.205 4.276 4.480 0.000 0.000 0.260 82 M C 1.541 177.838 176.300 -0.005 0.000 1.069 82 M CA 2.115 57.406 55.300 -0.017 0.000 1.117 82 M CB -0.135 32.442 32.600 -0.039 0.000 1.334 82 M HN 0.172 nan 8.290 nan 0.000 0.407 83 D N 0.689 121.083 120.400 -0.009 0.000 2.309 83 D HA 0.050 4.690 4.640 0.000 0.000 0.212 83 D C 0.273 176.575 176.300 0.002 0.000 0.968 83 D CA 0.859 54.857 54.000 -0.004 0.000 0.882 83 D CB -0.166 40.631 40.800 -0.006 0.000 0.918 83 D HN 0.343 nan 8.370 nan 0.000 0.503 84 I N -0.423 120.150 120.570 0.006 0.000 2.577 84 I HA 0.235 4.405 4.170 0.000 0.000 0.305 84 I C 1.550 177.680 176.117 0.021 0.000 0.986 84 I CA -0.812 60.496 61.300 0.014 0.000 1.189 84 I CB 1.971 39.981 38.000 0.016 0.000 1.355 84 I HN -0.169 nan 8.210 nan 0.000 0.476 85 G N 3.497 112.312 108.800 0.025 0.000 3.229 85 G HA2 -0.078 3.882 3.960 0.000 0.000 0.214 85 G HA3 -0.078 3.882 3.960 0.000 0.000 0.214 85 G C 0.429 175.361 174.900 0.053 0.000 1.256 85 G CA -0.197 44.922 45.100 0.032 0.000 1.042 85 G HN 0.658 nan 8.290 nan 0.000 0.497 86 C N 0.230 119.565 119.300 0.058 0.000 2.629 86 C HA 0.290 4.750 4.460 0.000 0.000 0.410 86 C C 1.842 176.905 174.990 0.122 0.000 1.339 86 C CA -1.104 57.970 59.018 0.093 0.000 1.810 86 C CB -0.761 27.027 27.740 0.079 0.000 2.549 86 C HN 0.619 nan 8.230 nan 0.000 0.589 87 Y N 4.578 124.895 120.300 0.028 0.000 2.002 87 Y HA -0.267 4.283 4.550 0.000 0.000 0.268 87 Y C 2.699 178.626 175.900 0.045 0.000 1.177 87 Y CA 2.716 60.833 58.100 0.028 0.000 1.111 87 Y CB -0.419 38.053 38.460 0.021 0.000 0.952 87 Y HN 0.841 nan 8.280 nan 0.000 0.491 88 R N -0.034 120.636 120.500 0.284 0.000 2.153 88 R HA -0.219 4.121 4.340 0.000 0.000 0.252 88 R C 2.371 178.779 176.300 0.180 0.000 1.158 88 R CA 1.639 57.868 56.100 0.216 0.000 0.975 88 R CB -0.968 29.465 30.300 0.223 0.000 0.871 88 R HN 0.632 nan 8.270 nan 0.000 0.450 89 G N 0.636 109.507 108.800 0.119 0.000 2.404 89 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 89 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 89 G C 1.446 176.386 174.900 0.066 0.000 1.174 89 G CA 0.730 45.887 45.100 0.096 0.000 0.780 89 G HN 0.234 nan 8.290 nan 0.000 0.537 90 L N 0.139 121.342 121.223 -0.034 0.000 1.989 90 L HA -0.131 4.209 4.340 0.000 0.000 0.211 90 L C 3.159 179.952 176.870 -0.129 0.000 1.071 90 L CA 1.199 55.981 54.840 -0.098 0.000 0.749 90 L CB -0.518 41.434 42.059 -0.178 0.000 0.890 90 L HN 0.074 nan 8.230 nan 0.000 0.431 91 R N -0.487 119.875 120.500 -0.229 0.000 2.154 91 R HA -0.188 4.152 4.340 0.000 0.000 0.248 91 R C 2.111 178.297 176.300 -0.190 0.000 1.155 91 R CA 1.337 57.295 56.100 -0.236 0.000 0.979 91 R CB -1.254 28.892 30.300 -0.257 0.000 0.869 91 R HN 0.561 nan 8.270 nan 0.000 0.452 92 H N 0.177 119.203 119.070 -0.073 0.000 2.395 92 H HA 0.080 4.636 4.556 0.000 0.000 0.299 92 H C 2.203 177.506 175.328 -0.041 0.000 1.070 92 H CA 0.999 57.022 56.048 -0.042 0.000 1.356 92 H CB 0.191 29.938 29.762 -0.026 0.000 1.401 92 H HN 0.164 nan 8.280 nan 0.000 0.524 93 R N 0.538 121.077 120.500 0.066 0.000 2.075 93 R HA -0.072 4.268 4.340 0.000 0.000 0.230 93 R C 2.271 178.565 176.300 -0.010 0.000 1.140 93 R CA 0.729 56.842 56.100 0.021 0.000 0.928 93 R CB -0.047 30.252 30.300 -0.001 0.000 0.834 93 R HN 0.127 nan 8.270 nan 0.000 0.429 94 R N 0.066 120.541 120.500 -0.042 0.000 2.316 94 R HA -0.082 4.258 4.340 0.000 0.000 0.232 94 R C 0.815 177.085 176.300 -0.051 0.000 1.137 94 R CA 0.973 57.042 56.100 -0.052 0.000 1.012 94 R CB -0.883 29.372 30.300 -0.075 0.000 0.859 94 R HN 0.618 nan 8.270 nan 0.000 0.474 95 G N 1.226 109.994 108.800 -0.054 0.000 2.350 95 G HA2 -0.263 3.697 3.960 0.000 0.000 0.298 95 G HA3 -0.263 3.697 3.960 0.000 0.000 0.298 95 G C -0.022 174.836 174.900 -0.070 0.000 1.037 95 G CA 0.367 45.434 45.100 -0.054 0.000 1.074 95 G HN 0.248 nan 8.290 nan 0.000 0.511 96 L N -0.347 120.813 121.223 -0.105 0.000 2.177 96 L HA 0.690 5.030 4.340 0.000 0.000 0.255 96 L C -1.801 175.000 176.870 -0.115 0.000 1.065 96 L CA -2.540 52.244 54.840 -0.092 0.000 0.982 96 L CB 1.593 43.599 42.059 -0.088 0.000 1.559 96 L HN 0.006 nan 8.230 nan 0.000 0.492 97 P HA 0.139 nan 4.420 nan 0.000 0.277 97 P C -0.157 177.085 177.300 -0.098 0.000 1.240 97 P CA -0.206 62.847 63.100 -0.077 0.000 0.798 97 P CB 2.140 33.821 31.700 -0.032 0.000 0.979 98 V N 3.545 123.396 119.914 -0.105 0.000 2.735 98 V HA 0.050 4.170 4.120 0.000 0.000 0.234 98 V C 2.476 178.587 176.094 0.028 0.000 1.121 98 V CA 0.761 63.010 62.300 -0.085 0.000 1.160 98 V CB -1.055 30.656 31.823 -0.187 0.000 0.908 98 V HN 0.458 nan 8.190 nan 0.000 0.495 99 R N 1.089 121.601 120.500 0.020 0.000 2.332 99 R HA -0.071 4.270 4.340 0.000 0.000 0.239 99 R C 1.446 177.771 176.300 0.041 0.000 1.160 99 R CA 1.139 57.261 56.100 0.038 0.000 1.020 99 R CB -0.355 29.960 30.300 0.025 0.000 0.859 99 R HN 0.717 nan 8.270 nan 0.000 0.478 100 G N -0.340 108.488 108.800 0.047 0.000 2.173 100 G HA2 -0.190 3.770 3.960 0.000 0.000 0.142 100 G HA3 -0.190 3.770 3.960 0.000 0.000 0.142 100 G C -0.158 174.760 174.900 0.031 0.000 1.019 100 G CA -0.496 44.632 45.100 0.048 0.000 0.699 100 G HN 0.235 nan 8.290 nan 0.000 0.495 101 Q N 0.090 119.902 119.800 0.021 0.000 2.700 101 Q HA 0.574 4.914 4.340 0.000 0.000 0.191 101 Q C 1.081 177.090 176.000 0.015 0.000 1.134 101 Q CA 0.281 56.091 55.803 0.012 0.000 1.193 101 Q CB 0.229 28.968 28.738 0.002 0.000 1.250 101 Q HN 0.720 nan 8.270 nan 0.000 0.670 102 R N -1.072 119.433 120.500 0.008 0.000 2.428 102 R HA 0.421 4.761 4.340 0.000 0.000 0.294 102 R C -0.069 176.234 176.300 0.004 0.000 1.000 102 R CA -0.194 55.912 56.100 0.009 0.000 0.960 102 R CB 0.842 31.145 30.300 0.006 0.000 1.076 102 R HN 0.666 nan 8.270 nan 0.000 0.475 103 T N -0.557 114.000 114.554 0.006 0.000 3.243 103 T HA 0.215 4.565 4.350 0.000 0.000 0.264 103 T C 0.959 175.659 174.700 -0.000 0.000 1.000 103 T CA -0.417 61.683 62.100 0.000 0.000 0.901 103 T CB -0.028 68.840 68.868 0.000 0.000 1.083 103 T HN 0.762 nan 8.240 nan 0.000 0.559 104 R N 0.252 120.753 120.500 0.001 0.000 2.142 104 R HA 0.188 4.528 4.340 0.000 0.000 0.204 104 R C 0.925 177.224 176.300 -0.002 0.000 1.059 104 R CA 1.157 57.258 56.100 0.000 0.000 1.055 104 R CB 0.397 30.698 30.300 0.002 0.000 0.976 104 R HN 0.538 nan 8.270 nan 0.000 0.483 105 T N -0.871 113.681 114.554 -0.002 0.000 2.412 105 T HA 0.210 4.560 4.350 0.000 0.000 0.202 105 T C -0.211 174.486 174.700 -0.004 0.000 0.848 105 T CA -0.767 61.331 62.100 -0.003 0.000 1.196 105 T CB -0.475 68.392 68.868 -0.002 0.000 2.323 105 T HN -0.045 nan 8.240 nan 0.000 0.482 106 N N 1.908 120.606 118.700 -0.004 0.000 2.206 106 N HA 0.273 5.013 4.740 0.000 0.000 0.283 106 N C 0.318 175.824 175.510 -0.007 0.000 1.385 106 N CA 0.568 53.615 53.050 -0.005 0.000 1.002 106 N CB -0.102 38.383 38.487 -0.004 0.000 1.423 106 N HN 0.768 nan 8.380 nan 0.000 0.488 107 A N 2.261 125.075 122.820 -0.009 0.000 2.334 107 A HA 0.086 4.406 4.320 0.000 0.000 0.184 107 A C 1.666 179.242 177.584 -0.014 0.000 1.594 107 A CA -0.144 51.885 52.037 -0.012 0.000 1.162 107 A CB 0.205 19.197 19.000 -0.013 0.000 1.426 107 A HN 0.432 nan 8.150 nan 0.000 0.494 108 R N 0.062 120.556 120.500 -0.011 0.000 2.246 108 R HA -0.211 4.129 4.340 0.000 0.000 0.266 108 R C 1.816 178.109 176.300 -0.011 0.000 1.163 108 R CA 2.236 58.330 56.100 -0.011 0.000 0.992 108 R CB -1.574 28.721 30.300 -0.008 0.000 0.895 108 R HN 0.370 nan 8.270 nan 0.000 0.465 109 T N -0.339 114.208 114.554 -0.011 0.000 2.849 109 T HA -0.114 4.236 4.350 0.000 0.000 0.270 109 T C 1.592 176.284 174.700 -0.013 0.000 1.066 109 T CA 1.485 63.579 62.100 -0.011 0.000 1.130 109 T CB -0.133 68.730 68.868 -0.009 0.000 0.864 109 T HN 0.120 nan 8.240 nan 0.000 0.481 110 R N 0.166 120.655 120.500 -0.019 0.000 2.312 110 R HA 0.275 4.615 4.340 0.000 0.000 0.205 110 R C 1.832 178.117 176.300 -0.025 0.000 0.904 110 R CA 0.668 56.752 56.100 -0.026 0.000 1.052 110 R CB 0.212 30.487 30.300 -0.042 0.000 1.014 110 R HN 0.218 nan 8.270 nan 0.000 0.503 111 K N -1.384 119.005 120.400 -0.019 0.000 2.370 111 K HA 0.316 4.636 4.320 0.000 0.000 0.194 111 K C 0.652 177.244 176.600 -0.012 0.000 1.070 111 K CA 0.458 56.735 56.287 -0.017 0.000 0.998 111 K CB 0.900 33.390 32.500 -0.016 0.000 0.911 111 K HN 0.244 nan 8.250 nan 0.000 0.533 112 G N 2.043 110.836 108.800 -0.011 0.000 2.498 112 G HA2 -0.238 3.722 3.960 0.000 0.000 0.245 112 G HA3 -0.238 3.722 3.960 0.000 0.000 0.245 112 G C -2.414 172.482 174.900 -0.008 0.000 1.204 112 G CA -0.765 44.331 45.100 -0.008 0.000 0.933 112 G HN 0.084 nan 8.290 nan 0.000 0.574 113 P HA 0.348 nan 4.420 nan 0.000 0.269 113 P C 0.180 177.476 177.300 -0.007 0.000 1.211 113 P CA 0.094 63.190 63.100 -0.006 0.000 0.781 113 P CB 0.235 31.931 31.700 -0.006 0.000 0.877 114 R N 1.569 122.065 120.500 -0.006 0.000 2.390 114 R HA 0.213 4.554 4.340 0.000 0.000 0.291 114 R C 0.079 176.375 176.300 -0.006 0.000 1.070 114 R CA -0.179 55.917 56.100 -0.006 0.000 1.014 114 R CB 0.464 30.761 30.300 -0.005 0.000 1.007 114 R HN 0.388 nan 8.270 nan 0.000 0.466 115 K N 2.212 122.608 120.400 -0.006 0.000 2.432 115 K HA 0.158 4.478 4.320 0.000 0.000 0.226 115 K C -0.682 175.915 176.600 -0.005 0.000 1.057 115 K CA -0.271 56.013 56.287 -0.006 0.000 1.034 115 K CB 1.345 33.842 32.500 -0.006 0.000 1.561 115 K HN 0.436 nan 8.250 nan 0.000 0.492 116 T N 1.621 116.173 114.554 -0.004 0.000 2.888 116 T HA 0.148 4.498 4.350 0.000 0.000 0.301 116 T C 0.371 175.068 174.700 -0.004 0.000 1.001 116 T CA -0.252 61.846 62.100 -0.004 0.000 1.147 116 T CB 0.528 69.394 68.868 -0.003 0.000 0.931 116 T HN 0.113 nan 8.240 nan 0.000 0.541 117 V N 1.145 121.057 119.914 -0.003 0.000 3.155 117 V HA 0.853 4.973 4.120 0.000 0.000 0.313 117 V C 0.448 176.541 176.094 -0.003 0.000 1.162 117 V CA -1.589 60.709 62.300 -0.003 0.000 1.048 117 V CB 1.701 33.522 31.823 -0.003 0.000 1.092 117 V HN 1.027 nan 8.190 nan 0.000 0.447 118 A N -0.107 122.712 122.820 -0.002 0.000 2.280 118 A HA 0.904 5.224 4.320 0.000 0.000 0.268 118 A C 0.551 178.134 177.584 -0.002 0.000 1.111 118 A CA 0.577 52.613 52.037 -0.002 0.000 0.814 118 A CB 0.367 19.366 19.000 -0.002 0.000 1.093 118 A HN 1.685 nan 8.150 nan 0.000 0.498 119 G N -1.115 107.684 108.800 -0.002 0.000 2.694 119 G HA2 0.543 4.503 3.960 0.000 0.000 0.246 119 G HA3 0.543 4.503 3.960 0.000 0.000 0.246 119 G C -0.505 174.394 174.900 -0.001 0.000 1.205 119 G CA -0.147 44.952 45.100 -0.001 0.000 0.891 119 G HN 0.730 nan 8.290 nan 0.000 0.515 120 K N -0.730 119.670 120.400 -0.001 0.000 2.041 120 K HA 0.628 4.949 4.320 0.000 0.000 0.277 120 K C -0.529 176.070 176.600 -0.001 0.000 0.965 120 K CA -0.792 55.495 56.287 -0.001 0.000 1.138 120 K CB 0.829 33.328 32.500 -0.001 0.000 3.194 120 K HN 0.278 nan 8.250 nan 0.000 1.085 121 K N 0.000 120.400 120.400 -0.001 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 121 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543