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 3d74_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVAKGNLV NEPSITcYMY DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK DATA SEQUENCE IYNLAKcVQE SAPDVWFVI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 P HA 0.315 nan 4.420 nan 0.000 0.270 2 P C -0.370 176.743 177.300 -0.311 0.000 1.223 2 P CA 0.045 63.017 63.100 -0.213 0.000 0.785 2 P CB 0.463 32.006 31.700 -0.262 0.000 0.923 3 D N 0.019 120.350 120.400 -0.114 0.000 2.347 3 D HA -0.062 4.590 4.640 0.019 0.000 0.215 3 D C 1.542 177.828 176.300 -0.023 0.000 0.976 3 D CA 0.618 54.586 54.000 -0.054 0.000 0.884 3 D CB -0.144 40.666 40.800 0.016 0.000 0.915 3 D HN 0.633 nan 8.370 nan 0.000 0.526 4 W N 0.828 122.097 121.300 -0.051 0.000 2.678 4 W HA 0.093 4.763 4.660 0.017 0.000 0.256 4 W C -0.007 176.423 176.519 -0.148 0.000 1.280 4 W CA -0.177 57.116 57.345 -0.086 0.000 1.345 4 W CB -0.589 28.815 29.460 -0.092 0.000 1.118 4 W HN -0.329 nan 8.180 nan 0.000 0.629 5 V N 4.963 124.448 119.914 -0.715 0.000 2.493 5 V HA -0.010 4.122 4.120 0.019 0.000 0.292 5 V C -1.673 174.268 176.094 -0.255 0.000 1.016 5 V CA -0.944 60.836 62.300 -0.866 0.000 1.097 5 V CB -0.275 30.840 31.823 -1.180 0.000 0.947 5 V HN -0.240 nan 8.190 nan 0.000 0.479 6 P HA 0.088 nan 4.420 nan 0.000 0.262 6 P C -1.914 175.417 177.300 0.052 0.000 1.182 6 P CA -0.916 62.168 63.100 -0.028 0.000 0.761 6 P CB 0.109 31.788 31.700 -0.036 0.000 0.795 7 P HA -0.270 nan 4.420 nan 0.000 0.219 7 P C 1.413 178.839 177.300 0.210 0.000 1.158 7 P CA 1.557 64.776 63.100 0.198 0.000 0.895 7 P CB -0.042 31.695 31.700 0.063 0.000 0.792 8 E N -0.473 119.776 120.200 0.081 0.000 2.130 8 E HA -0.175 4.186 4.350 0.019 0.000 0.196 8 E C 1.733 178.338 176.600 0.007 0.000 0.998 8 E CA 1.179 57.604 56.400 0.041 0.000 0.806 8 E CB -0.378 29.325 29.700 0.005 0.000 0.738 8 E HN -0.030 nan 8.360 nan 0.000 0.459 9 V N 0.513 120.384 119.914 -0.072 0.000 2.469 9 V HA -0.246 3.885 4.120 0.019 0.000 0.251 9 V C 1.884 177.851 176.094 -0.210 0.000 1.064 9 V CA 1.716 63.889 62.300 -0.213 0.000 1.066 9 V CB -0.640 30.973 31.823 -0.350 0.000 0.667 9 V HN 0.306 nan 8.190 nan 0.000 0.461 10 F N 0.279 120.195 119.950 -0.056 0.000 2.216 10 F HA -0.136 4.398 4.527 0.012 0.000 0.300 10 F C 2.283 178.082 175.800 -0.002 0.000 1.085 10 F CA 1.634 59.619 58.000 -0.024 0.000 1.326 10 F CB -0.323 38.657 39.000 -0.033 0.000 1.027 10 F HN 0.228 nan 8.300 nan 0.000 0.497 11 D N -0.093 120.401 120.400 0.156 0.000 2.162 11 D HA -0.036 4.615 4.640 0.019 0.000 0.205 11 D C 2.504 178.850 176.300 0.077 0.000 0.964 11 D CA 0.679 54.741 54.000 0.103 0.000 0.847 11 D CB -0.535 40.313 40.800 0.080 0.000 0.988 11 D HN 0.209 nan 8.370 nan 0.000 0.480 12 L N 1.165 122.410 121.223 0.036 0.000 2.051 12 L HA -0.180 4.171 4.340 0.019 0.000 0.214 12 L C 2.446 179.396 176.870 0.132 0.000 1.076 12 L CA 1.236 56.097 54.840 0.035 0.000 0.758 12 L CB -0.391 41.607 42.059 -0.102 0.000 0.890 12 L HN 0.054 nan 8.230 nan 0.000 0.433 13 V N -4.374 115.576 119.914 0.059 0.000 3.541 13 V HA 0.197 4.328 4.120 0.019 0.000 0.267 13 V C 2.311 178.517 176.094 0.185 0.000 1.213 13 V CA 0.821 63.236 62.300 0.191 0.000 1.149 13 V CB -0.352 31.488 31.823 0.028 0.000 0.822 13 V HN 0.255 nan 8.190 nan 0.000 0.462 14 A N 0.984 123.888 122.820 0.139 0.000 1.940 14 A HA -0.250 4.081 4.320 0.019 0.000 0.219 14 A C 2.256 179.906 177.584 0.111 0.000 1.176 14 A CA 2.148 54.258 52.037 0.122 0.000 0.631 14 A CB -0.543 18.520 19.000 0.104 0.000 0.814 14 A HN 0.730 nan 8.150 nan 0.000 0.446 15 E N -0.433 119.830 120.200 0.104 0.000 2.047 15 E HA -0.215 4.146 4.350 0.019 0.000 0.191 15 E C 1.182 177.818 176.600 0.060 0.000 0.987 15 E CA 1.391 57.832 56.400 0.069 0.000 0.799 15 E CB -0.116 29.612 29.700 0.046 0.000 0.752 15 E HN 0.575 nan 8.360 nan 0.000 0.449 16 D N 0.112 120.555 120.400 0.071 0.000 2.213 16 D HA -0.109 4.542 4.640 0.019 0.000 0.205 16 D C 1.834 178.187 176.300 0.088 0.000 0.961 16 D CA 0.584 54.599 54.000 0.024 0.000 0.853 16 D CB -0.039 40.716 40.800 -0.076 0.000 0.967 16 D HN 0.175 nan 8.370 nan 0.000 0.496 17 K N 1.510 122.001 120.400 0.151 0.000 2.020 17 K HA -0.196 4.135 4.320 0.019 0.000 0.212 17 K C 2.061 178.805 176.600 0.240 0.000 1.050 17 K CA 1.748 58.183 56.287 0.247 0.000 0.929 17 K CB -0.093 32.540 32.500 0.222 0.000 0.714 17 K HN -0.031 nan 8.250 nan 0.000 0.443 18 A N 1.510 124.416 122.820 0.145 0.000 1.883 18 A HA -0.216 4.116 4.320 0.019 0.000 0.217 18 A C 2.258 179.902 177.584 0.099 0.000 1.186 18 A CA 1.854 53.953 52.037 0.103 0.000 0.624 18 A CB -0.761 18.281 19.000 0.069 0.000 0.822 18 A HN 0.519 nan 8.150 nan 0.000 0.444 19 R N -0.651 119.900 120.500 0.085 0.000 2.083 19 R HA -0.183 4.168 4.340 0.019 0.000 0.237 19 R C 2.223 178.582 176.300 0.100 0.000 1.137 19 R CA 2.175 58.312 56.100 0.061 0.000 0.951 19 R CB -0.783 29.533 30.300 0.027 0.000 0.851 19 R HN 0.571 nan 8.270 nan 0.000 0.434 20 c N 0.578 119.283 118.600 0.174 0.000 2.432 20 c HA -0.054 4.527 4.570 0.019 0.000 0.277 20 c C 2.742 177.104 174.090 0.454 0.000 1.249 20 c CA 0.802 57.324 56.329 0.321 0.000 1.725 20 c CB -0.813 41.830 42.510 0.221 0.000 2.028 20 c HN 0.582 nan 8.230 nan 0.000 0.477 21 M N 0.858 120.687 119.600 0.380 0.000 2.108 21 M HA -0.171 4.320 4.480 0.019 0.000 0.261 21 M C 2.336 178.696 176.300 0.100 0.000 1.066 21 M CA 1.851 57.239 55.300 0.146 0.000 1.107 21 M CB -0.660 31.943 32.600 0.005 0.000 1.356 21 M HN 0.371 nan 8.290 nan 0.000 0.406 22 S N 0.093 115.839 115.700 0.076 0.000 2.383 22 S HA -0.122 4.360 4.470 0.019 0.000 0.227 22 S C 1.694 176.286 174.600 -0.014 0.000 1.026 22 S CA 1.143 59.358 58.200 0.026 0.000 0.981 22 S CB -0.338 62.872 63.200 0.017 0.000 0.818 22 S HN 0.493 nan 8.310 nan 0.000 0.472 23 E N 0.063 120.232 120.200 -0.051 0.000 2.204 23 E HA -0.096 4.265 4.350 0.019 0.000 0.194 23 E C 1.109 177.461 176.600 -0.413 0.000 0.989 23 E CA 0.839 57.091 56.400 -0.247 0.000 0.824 23 E CB -0.018 29.471 29.700 -0.351 0.000 0.756 23 E HN 0.581 nan 8.360 nan 0.000 0.477 24 H N -1.419 117.705 119.070 0.091 0.000 2.893 24 H HA 0.191 4.758 4.556 0.018 0.000 0.270 24 H C 0.968 176.329 175.328 0.055 0.000 1.095 24 H CA 0.652 56.755 56.048 0.091 0.000 1.186 24 H CB 1.378 31.231 29.762 0.153 0.000 1.562 24 H HN 0.238 nan 8.280 nan 0.000 0.536 25 G N 2.467 111.324 108.800 0.095 0.000 2.249 25 G HA2 -0.291 3.680 3.960 0.019 0.000 0.273 25 G HA3 -0.291 3.680 3.960 0.019 0.000 0.273 25 G C 0.194 175.114 174.900 0.034 0.000 1.036 25 G CA 0.681 45.810 45.100 0.048 0.000 0.824 25 G HN 0.340 nan 8.290 nan 0.000 0.504 26 T N 0.912 115.478 114.554 0.021 0.000 2.907 26 T HA 0.559 4.920 4.350 0.019 0.000 0.298 26 T C 0.892 175.529 174.700 -0.105 0.000 1.017 26 T CA 0.447 62.503 62.100 -0.073 0.000 1.118 26 T CB 1.602 70.311 68.868 -0.265 0.000 0.948 26 T HN 0.976 nan 8.240 nan 0.000 0.531 27 T N 0.003 114.498 114.554 -0.097 0.000 2.945 27 T HA 0.334 4.696 4.350 0.019 0.000 0.286 27 T C 1.104 175.742 174.700 -0.102 0.000 1.025 27 T CA -0.866 61.189 62.100 -0.076 0.000 1.039 27 T CB 1.672 70.517 68.868 -0.038 0.000 1.068 27 T HN 0.361 nan 8.240 nan 0.000 0.497 28 Q N 1.337 121.094 119.800 -0.072 0.000 2.170 28 Q HA 0.012 4.363 4.340 0.019 0.000 0.203 28 Q C 2.254 178.234 176.000 -0.033 0.000 0.976 28 Q CA 2.245 58.014 55.803 -0.056 0.000 0.858 28 Q CB -1.056 27.667 28.738 -0.024 0.000 0.907 28 Q HN 0.925 nan 8.270 nan 0.000 0.433 29 A N 0.131 122.937 122.820 -0.023 0.000 1.877 29 A HA -0.263 4.068 4.320 0.019 0.000 0.216 29 A C 2.029 179.614 177.584 0.000 0.000 1.186 29 A CA 1.703 53.736 52.037 -0.006 0.000 0.620 29 A CB -0.667 18.331 19.000 -0.003 0.000 0.822 29 A HN 0.558 nan 8.150 nan 0.000 0.443 30 Q N -0.665 119.128 119.800 -0.011 0.000 2.152 30 Q HA -0.173 4.178 4.340 0.019 0.000 0.206 30 Q C 2.004 178.015 176.000 0.019 0.000 0.985 30 Q CA 1.669 57.475 55.803 0.004 0.000 0.863 30 Q CB -0.368 28.363 28.738 -0.012 0.000 0.904 30 Q HN 0.770 nan 8.270 nan 0.000 0.422 31 I N 0.679 121.241 120.570 -0.013 0.000 2.286 31 I HA -0.239 3.942 4.170 0.019 0.000 0.245 31 I C 1.496 177.646 176.117 0.054 0.000 1.104 31 I CA 0.894 62.206 61.300 0.021 0.000 1.397 31 I CB -0.184 37.802 38.000 -0.024 0.000 1.072 31 I HN 0.118 nan 8.210 nan 0.000 0.417 32 D N 0.885 121.309 120.400 0.039 0.000 2.178 32 D HA -0.178 4.474 4.640 0.019 0.000 0.201 32 D C 1.661 177.995 176.300 0.056 0.000 0.980 32 D CA 1.122 55.151 54.000 0.048 0.000 0.842 32 D CB -0.437 40.383 40.800 0.033 0.000 0.948 32 D HN 0.301 nan 8.370 nan 0.000 0.472 33 D N 0.235 120.667 120.400 0.053 0.000 2.221 33 D HA -0.096 4.556 4.640 0.019 0.000 0.204 33 D C 2.221 178.571 176.300 0.082 0.000 0.982 33 D CA 0.266 54.303 54.000 0.060 0.000 0.857 33 D CB -0.073 40.760 40.800 0.055 0.000 0.934 33 D HN 0.105 nan 8.370 nan 0.000 0.475 34 V N 1.396 121.372 119.914 0.103 0.000 2.343 34 V HA -0.233 3.898 4.120 0.019 0.000 0.247 34 V C 2.559 178.740 176.094 0.145 0.000 1.051 34 V CA 1.764 64.149 62.300 0.142 0.000 1.036 34 V CB -0.734 31.203 31.823 0.189 0.000 0.654 34 V HN 0.193 nan 8.190 nan 0.000 0.451 35 A N -0.237 122.658 122.820 0.125 0.000 1.933 35 A HA -0.216 4.115 4.320 0.019 0.000 0.218 35 A C 2.142 179.787 177.584 0.101 0.000 1.175 35 A CA 1.617 53.727 52.037 0.121 0.000 0.628 35 A CB -0.425 18.632 19.000 0.096 0.000 0.814 35 A HN 0.568 nan 8.150 nan 0.000 0.444 36 K N -1.051 119.399 120.400 0.083 0.000 2.574 36 K HA 0.113 4.444 4.320 0.019 0.000 0.193 36 K C 1.071 177.711 176.600 0.067 0.000 1.035 36 K CA 0.474 56.801 56.287 0.067 0.000 0.982 36 K CB -0.309 32.224 32.500 0.055 0.000 0.795 36 K HN 0.711 nan 8.250 nan 0.000 0.491 37 G N 1.959 110.807 108.800 0.081 0.000 2.143 37 G HA2 -0.277 3.695 3.960 0.019 0.000 0.248 37 G HA3 -0.277 3.695 3.960 0.019 0.000 0.248 37 G C -0.581 174.356 174.900 0.061 0.000 0.991 37 G CA 0.026 45.168 45.100 0.070 0.000 0.689 37 G HN 0.478 nan 8.290 nan 0.000 0.522 38 N N 0.133 118.874 118.700 0.069 0.000 2.699 38 N HA 0.552 5.303 4.740 0.019 0.000 0.232 38 N C -0.717 174.846 175.510 0.088 0.000 1.027 38 N CA -0.561 52.530 53.050 0.068 0.000 0.920 38 N CB 1.570 40.092 38.487 0.057 0.000 1.148 38 N HN 0.230 nan 8.380 nan 0.000 0.509 39 L N 3.022 124.307 121.223 0.103 0.000 2.322 39 L HA 0.593 4.944 4.340 0.019 0.000 0.281 39 L C -0.599 176.394 176.870 0.204 0.000 1.014 39 L CA -1.063 53.868 54.840 0.151 0.000 0.815 39 L CB 1.427 43.568 42.059 0.137 0.000 1.247 39 L HN 0.233 nan 8.230 nan 0.000 0.421 40 V N 1.737 121.752 119.914 0.167 0.000 2.667 40 V HA 0.594 4.725 4.120 0.019 0.000 0.308 40 V C 0.074 176.143 176.094 -0.042 0.000 1.048 40 V CA -0.910 61.446 62.300 0.094 0.000 0.928 40 V CB 1.600 33.439 31.823 0.026 0.000 1.004 40 V HN 0.812 nan 8.190 nan 0.000 0.444 41 N N 2.785 121.250 118.700 -0.391 0.000 2.671 41 N HA 0.156 4.908 4.740 0.019 0.000 0.274 41 N C -0.428 174.885 175.510 -0.327 0.000 1.188 41 N CA 0.301 52.878 53.050 -0.789 0.000 1.065 41 N CB -0.560 37.220 38.487 -1.179 0.000 1.415 41 N HN 0.921 nan 8.380 nan 0.000 0.511 42 E N 2.149 122.247 120.200 -0.170 0.000 2.260 42 E HA 0.221 4.582 4.350 0.019 0.000 0.266 42 E C -1.920 174.662 176.600 -0.030 0.000 0.887 42 E CA -1.912 54.441 56.400 -0.078 0.000 0.777 42 E CB 2.009 31.687 29.700 -0.037 0.000 1.205 42 E HN 0.190 nan 8.360 nan 0.000 0.414 43 P HA -0.268 nan 4.420 nan 0.000 0.217 43 P C 1.375 178.706 177.300 0.053 0.000 1.151 43 P CA 1.488 64.597 63.100 0.013 0.000 0.849 43 P CB 0.178 31.895 31.700 0.029 0.000 0.787 44 S N -1.426 114.314 115.700 0.066 0.000 2.400 44 S HA -0.194 4.287 4.470 0.019 0.000 0.232 44 S C 1.861 176.520 174.600 0.098 0.000 1.025 44 S CA 1.394 59.651 58.200 0.095 0.000 0.993 44 S CB -1.216 62.020 63.200 0.059 0.000 0.808 44 S HN 0.068 nan 8.310 nan 0.000 0.478 45 I N 2.299 122.919 120.570 0.085 0.000 3.039 45 I HA 0.028 4.209 4.170 0.019 0.000 0.270 45 I C 2.448 178.673 176.117 0.180 0.000 1.150 45 I CA 1.365 62.746 61.300 0.135 0.000 1.448 45 I CB -0.625 37.440 38.000 0.109 0.000 1.197 45 I HN 0.479 nan 8.210 nan 0.000 0.450 46 T N -1.866 112.760 114.554 0.119 0.000 2.821 46 T HA -0.172 4.189 4.350 0.019 0.000 0.267 46 T C 2.000 176.752 174.700 0.088 0.000 1.046 46 T CA 1.634 63.812 62.100 0.130 0.000 1.139 46 T CB -1.505 67.415 68.868 0.087 0.000 0.871 46 T HN 0.375 nan 8.240 nan 0.000 0.454 47 c N 0.298 118.891 118.600 -0.011 0.000 2.468 47 c HA 0.201 4.782 4.570 0.019 0.000 0.277 47 c C 2.305 176.191 174.090 -0.339 0.000 1.400 47 c CA -0.253 55.968 56.329 -0.179 0.000 1.770 47 c CB -1.786 40.517 42.510 -0.345 0.000 1.905 47 c HN 0.658 nan 8.230 nan 0.000 0.519 48 Y N 1.580 121.732 120.300 -0.245 0.000 2.200 48 Y HA -0.123 4.438 4.550 0.018 0.000 0.290 48 Y C 2.347 178.233 175.900 -0.024 0.000 1.137 48 Y CA 1.573 59.611 58.100 -0.103 0.000 1.163 48 Y CB -0.487 37.981 38.460 0.014 0.000 0.988 48 Y HN 0.229 nan 8.280 nan 0.000 0.518 49 M N -1.337 118.246 119.600 -0.028 0.000 2.086 49 M HA -0.227 4.264 4.480 0.019 0.000 0.261 49 M C 2.092 178.353 176.300 -0.064 0.000 1.067 49 M CA 2.123 57.390 55.300 -0.055 0.000 1.116 49 M CB -0.817 31.915 32.600 0.220 0.000 1.348 49 M HN 0.427 nan 8.290 nan 0.000 0.407 50 Y N 0.441 120.699 120.300 -0.070 0.000 2.114 50 Y HA -0.347 4.216 4.550 0.022 0.000 0.282 50 Y C 2.691 178.534 175.900 -0.096 0.000 1.165 50 Y CA 1.810 59.877 58.100 -0.056 0.000 1.148 50 Y CB -0.935 37.495 38.460 -0.051 0.000 0.972 50 Y HN 0.364 nan 8.280 nan 0.000 0.504 51 c N -0.286 118.141 118.600 -0.289 0.000 2.413 51 c HA -0.170 4.411 4.570 0.019 0.000 0.276 51 c C 2.711 176.593 174.090 -0.347 0.000 1.248 51 c CA 1.379 57.531 56.329 -0.295 0.000 1.742 51 c CB -1.733 40.754 42.510 -0.038 0.000 2.017 51 c HN 0.686 nan 8.230 nan 0.000 0.481 52 L N 0.403 121.392 121.223 -0.389 0.000 2.072 52 L HA 0.059 4.411 4.340 0.019 0.000 0.205 52 L C 2.368 179.154 176.870 -0.141 0.000 1.079 52 L CA 1.664 56.333 54.840 -0.285 0.000 0.752 52 L CB -0.755 41.044 42.059 -0.433 0.000 0.906 52 L HN 0.346 nan 8.230 nan 0.000 0.436 53 L N -0.755 120.347 121.223 -0.202 0.000 1.989 53 L HA -0.241 4.110 4.340 0.019 0.000 0.211 53 L C 2.637 179.409 176.870 -0.162 0.000 1.071 53 L CA 1.685 56.447 54.840 -0.131 0.000 0.749 53 L CB -0.774 41.227 42.059 -0.096 0.000 0.890 53 L HN 0.344 nan 8.230 nan 0.000 0.431 54 E N 0.629 120.607 120.200 -0.370 0.000 2.110 54 E HA -0.244 4.117 4.350 0.019 0.000 0.193 54 E C 2.140 178.579 176.600 -0.268 0.000 0.988 54 E CA 1.471 57.650 56.400 -0.367 0.000 0.804 54 E CB 0.022 29.333 29.700 -0.647 0.000 0.745 54 E HN 0.443 nan 8.360 nan 0.000 0.458 55 A N -0.228 122.402 122.820 -0.316 0.000 2.024 55 A HA -0.134 4.198 4.320 0.019 0.000 0.220 55 A C 1.447 178.609 177.584 -0.703 0.000 1.164 55 A CA 1.042 52.797 52.037 -0.470 0.000 0.643 55 A CB -0.521 18.165 19.000 -0.523 0.000 0.806 55 A HN 0.243 nan 8.150 nan 0.000 0.451 56 F N -0.290 119.590 119.950 -0.116 0.000 2.684 56 F HA 0.248 4.779 4.527 0.006 0.000 0.298 56 F C 1.087 176.848 175.800 -0.065 0.000 1.120 56 F CA 0.279 58.231 58.000 -0.081 0.000 1.332 56 F CB -0.104 38.848 39.000 -0.081 0.000 0.986 56 F HN 0.098 nan 8.300 nan 0.000 0.524 57 S N 0.148 115.844 115.700 -0.006 0.000 3.587 57 S HA -0.241 4.240 4.470 0.019 0.000 0.337 57 S C 1.265 175.882 174.600 0.028 0.000 1.119 57 S CA 0.569 58.768 58.200 -0.002 0.000 0.976 57 S CB -1.931 61.272 63.200 0.005 0.000 0.922 57 S HN 0.471 nan 8.310 nan 0.000 0.503 58 L N -0.154 121.090 121.223 0.034 0.000 2.341 58 L HA 0.150 4.501 4.340 0.019 0.000 0.214 58 L C 0.999 177.895 176.870 0.044 0.000 1.115 58 L CA 0.958 55.822 54.840 0.040 0.000 0.820 58 L CB 0.227 42.305 42.059 0.032 0.000 0.944 58 L HN 0.548 nan 8.230 nan 0.000 0.452 59 V N -4.352 115.579 119.914 0.028 0.000 2.962 59 V HA 0.527 4.659 4.120 0.019 0.000 0.313 59 V C -0.915 175.221 176.094 0.069 0.000 1.099 59 V CA -1.153 61.191 62.300 0.074 0.000 0.971 59 V CB 1.902 33.814 31.823 0.148 0.000 1.028 59 V HN 0.079 nan 8.190 nan 0.000 0.430 60 D N 0.773 121.238 120.400 0.108 0.000 2.478 60 D HA 0.242 4.893 4.640 0.019 0.000 0.274 60 D C 0.470 176.881 176.300 0.185 0.000 1.234 60 D CA -0.224 53.838 54.000 0.104 0.000 1.069 60 D CB 0.406 41.250 40.800 0.073 0.000 1.113 60 D HN 0.484 nan 8.370 nan 0.000 0.571 61 D N -0.993 119.491 120.400 0.140 0.000 2.310 61 D HA -0.074 4.577 4.640 0.019 0.000 0.212 61 D C 0.638 176.992 176.300 0.089 0.000 0.965 61 D CA 0.809 54.900 54.000 0.151 0.000 0.879 61 D CB 0.039 40.891 40.800 0.086 0.000 0.921 61 D HN 0.516 nan 8.370 nan 0.000 0.510 62 E N -0.496 119.745 120.200 0.070 0.000 2.451 62 E HA 0.364 4.725 4.350 0.019 0.000 0.194 62 E C 0.558 177.171 176.600 0.022 0.000 1.027 62 E CA 0.007 56.418 56.400 0.018 0.000 0.914 62 E CB 0.535 30.245 29.700 0.017 0.000 1.054 62 E HN 0.087 nan 8.360 nan 0.000 0.461 63 A N 1.460 124.342 122.820 0.104 0.000 2.798 63 A HA -0.215 4.116 4.320 0.019 0.000 0.282 63 A C -0.206 177.450 177.584 0.119 0.000 1.464 63 A CA 0.451 52.590 52.037 0.172 0.000 0.844 63 A CB -1.974 17.047 19.000 0.035 0.000 1.006 63 A HN 0.331 nan 8.150 nan 0.000 0.577 64 N N 0.091 118.847 118.700 0.093 0.000 2.442 64 N HA 0.353 5.104 4.740 0.019 0.000 0.265 64 N C 0.101 175.660 175.510 0.083 0.000 1.138 64 N CA 0.144 53.237 53.050 0.072 0.000 0.956 64 N CB 1.211 39.729 38.487 0.051 0.000 1.067 64 N HN 0.241 nan 8.380 nan 0.000 0.474 65 V N 2.043 122.007 119.914 0.083 0.000 2.637 65 V HA -0.036 4.096 4.120 0.019 0.000 0.296 65 V C 0.778 176.910 176.094 0.064 0.000 1.046 65 V CA -0.253 62.099 62.300 0.087 0.000 1.066 65 V CB 0.935 32.821 31.823 0.105 0.000 0.968 65 V HN 0.526 nan 8.190 nan 0.000 0.483 66 D N 3.934 124.369 120.400 0.058 0.000 2.365 66 D HA 0.116 4.767 4.640 0.019 0.000 0.237 66 D C 1.035 177.361 176.300 0.043 0.000 1.190 66 D CA 0.003 54.030 54.000 0.045 0.000 0.867 66 D CB 1.110 41.934 40.800 0.039 0.000 1.050 66 D HN 0.655 nan 8.370 nan 0.000 0.491 67 E N 2.221 122.444 120.200 0.039 0.000 2.051 67 E HA -0.162 4.200 4.350 0.019 0.000 0.192 67 E C 0.860 177.478 176.600 0.029 0.000 0.991 67 E CA 0.887 57.309 56.400 0.037 0.000 0.799 67 E CB 0.333 30.052 29.700 0.031 0.000 0.748 67 E HN 0.526 nan 8.360 nan 0.000 0.449 68 D N 0.601 121.016 120.400 0.024 0.000 2.144 68 D HA -0.140 4.511 4.640 0.019 0.000 0.199 68 D C 1.976 178.288 176.300 0.021 0.000 0.984 68 D CA 0.884 54.896 54.000 0.019 0.000 0.834 68 D CB -0.137 40.673 40.800 0.016 0.000 0.955 68 D HN 0.234 nan 8.370 nan 0.000 0.465 69 I N 0.265 120.852 120.570 0.027 0.000 2.353 69 I HA -0.202 3.979 4.170 0.019 0.000 0.248 69 I C 2.510 178.644 176.117 0.029 0.000 1.119 69 I CA 0.492 61.811 61.300 0.030 0.000 1.417 69 I CB -0.160 37.863 38.000 0.039 0.000 1.078 69 I HN -0.035 nan 8.210 nan 0.000 0.421 70 M N 0.944 120.563 119.600 0.032 0.000 2.065 70 M HA -0.246 4.245 4.480 0.019 0.000 0.259 70 M C 2.335 178.650 176.300 0.026 0.000 1.071 70 M CA 2.087 57.407 55.300 0.032 0.000 1.109 70 M CB -0.134 32.495 32.600 0.047 0.000 1.313 70 M HN 0.122 nan 8.290 nan 0.000 0.408 71 L N -0.513 120.721 121.223 0.018 0.000 2.079 71 L HA -0.180 4.172 4.340 0.019 0.000 0.210 71 L C 2.575 179.445 176.870 -0.000 0.000 1.081 71 L CA 1.371 56.213 54.840 0.003 0.000 0.752 71 L CB -1.496 40.562 42.059 -0.001 0.000 0.896 71 L HN 0.563 nan 8.230 nan 0.000 0.433 72 G N 0.058 108.862 108.800 0.006 0.000 2.446 72 G HA2 -0.291 3.680 3.960 0.019 0.000 0.217 72 G HA3 -0.291 3.680 3.960 0.019 0.000 0.217 72 G C 1.655 176.555 174.900 0.000 0.000 1.168 72 G CA 0.815 45.917 45.100 0.004 0.000 0.771 72 G HN 0.296 nan 8.290 nan 0.000 0.551 73 L N -0.055 121.169 121.223 0.003 0.000 2.131 73 L HA 0.193 4.544 4.340 0.019 0.000 0.210 73 L C 1.138 178.015 176.870 0.010 0.000 1.092 73 L CA 0.123 54.958 54.840 -0.009 0.000 0.759 73 L CB -0.130 41.914 42.059 -0.024 0.000 0.903 73 L HN 0.103 nan 8.230 nan 0.000 0.435 74 L N 1.145 122.381 121.223 0.022 0.000 2.426 74 L HA 0.141 4.492 4.340 0.019 0.000 0.271 74 L C -1.799 175.060 176.870 -0.019 0.000 1.169 74 L CA -1.670 53.179 54.840 0.015 0.000 0.836 74 L CB 0.100 42.139 42.059 -0.033 0.000 1.112 74 L HN 0.009 nan 8.230 nan 0.000 0.465 75 P HA 0.022 nan 4.420 nan 0.000 0.272 75 P C -0.162 177.094 177.300 -0.074 0.000 1.240 75 P CA -0.395 62.688 63.100 -0.028 0.000 0.791 75 P CB 0.880 32.592 31.700 0.020 0.000 0.978 76 D N -0.013 120.356 120.400 -0.052 0.000 2.104 76 D HA -0.196 4.456 4.640 0.019 0.000 0.194 76 D C 1.843 178.092 176.300 -0.084 0.000 0.994 76 D CA 1.470 55.436 54.000 -0.057 0.000 0.830 76 D CB -0.389 40.389 40.800 -0.036 0.000 0.959 76 D HN 0.536 nan 8.370 nan 0.000 0.452 77 Q N -0.239 119.508 119.800 -0.088 0.000 2.197 77 Q HA -0.188 4.164 4.340 0.019 0.000 0.211 77 Q C 1.691 177.579 176.000 -0.188 0.000 0.993 77 Q CA 1.087 56.821 55.803 -0.115 0.000 0.883 77 Q CB 0.030 28.709 28.738 -0.098 0.000 0.916 77 Q HN 0.236 nan 8.270 nan 0.000 0.418 78 L N 0.272 121.336 121.223 -0.266 0.000 2.554 78 L HA 0.005 4.356 4.340 0.019 0.000 0.225 78 L C 2.196 178.934 176.870 -0.220 0.000 1.104 78 L CA 0.508 55.133 54.840 -0.358 0.000 0.866 78 L CB -0.520 41.135 42.059 -0.673 0.000 1.047 78 L HN 0.308 nan 8.230 nan 0.000 0.468 79 Q N 0.331 120.043 119.800 -0.148 0.000 2.096 79 Q HA -0.290 4.062 4.340 0.019 0.000 0.208 79 Q C 1.869 177.823 176.000 -0.077 0.000 0.993 79 Q CA 1.822 57.570 55.803 -0.092 0.000 0.862 79 Q CB -0.079 28.620 28.738 -0.065 0.000 0.915 79 Q HN 0.574 nan 8.270 nan 0.000 0.416 80 E N 0.444 120.598 120.200 -0.078 0.000 2.047 80 E HA -0.157 4.204 4.350 0.019 0.000 0.191 80 E C 2.122 178.685 176.600 -0.061 0.000 0.987 80 E CA 0.657 57.021 56.400 -0.059 0.000 0.799 80 E CB 0.142 29.808 29.700 -0.056 0.000 0.752 80 E HN 0.249 nan 8.360 nan 0.000 0.449 81 R N 0.061 120.509 120.500 -0.086 0.000 2.073 81 R HA -0.096 4.255 4.340 0.019 0.000 0.234 81 R C 2.470 178.733 176.300 -0.061 0.000 1.134 81 R CA 1.111 57.163 56.100 -0.080 0.000 0.952 81 R CB -0.379 29.848 30.300 -0.121 0.000 0.850 81 R HN 0.156 nan 8.270 nan 0.000 0.433 82 A N 1.093 123.864 122.820 -0.082 0.000 1.908 82 A HA -0.284 4.048 4.320 0.019 0.000 0.218 82 A C 2.133 179.712 177.584 -0.009 0.000 1.181 82 A CA 1.652 53.666 52.037 -0.039 0.000 0.627 82 A CB -0.565 18.399 19.000 -0.059 0.000 0.818 82 A HN 0.388 nan 8.150 nan 0.000 0.445 83 Q N -0.510 119.277 119.800 -0.021 0.000 2.050 83 Q HA -0.171 4.180 4.340 0.019 0.000 0.202 83 Q C 2.326 178.325 176.000 -0.002 0.000 0.980 83 Q CA 2.044 57.842 55.803 -0.008 0.000 0.840 83 Q CB -0.266 28.464 28.738 -0.014 0.000 0.898 83 Q HN 0.634 nan 8.270 nan 0.000 0.424 84 S N -0.939 114.755 115.700 -0.009 0.000 2.353 84 S HA -0.142 4.339 4.470 0.019 0.000 0.222 84 S C 1.893 176.495 174.600 0.003 0.000 1.035 84 S CA 1.372 59.569 58.200 -0.005 0.000 1.025 84 S CB -0.526 62.668 63.200 -0.011 0.000 0.902 84 S HN 0.404 nan 8.310 nan 0.000 0.440 85 V N 1.558 121.478 119.914 0.010 0.000 2.515 85 V HA -0.084 4.047 4.120 0.019 0.000 0.250 85 V C 2.211 178.323 176.094 0.030 0.000 1.058 85 V CA 2.089 64.402 62.300 0.022 0.000 1.064 85 V CB -0.462 31.385 31.823 0.041 0.000 0.675 85 V HN 0.581 nan 8.190 nan 0.000 0.461 86 M N -0.403 119.219 119.600 0.036 0.000 2.229 86 M HA -0.008 4.483 4.480 0.019 0.000 0.264 86 M C 2.196 178.510 176.300 0.024 0.000 1.063 86 M CA 1.713 57.038 55.300 0.043 0.000 1.114 86 M CB -0.858 31.771 32.600 0.048 0.000 1.387 86 M HN 0.463 nan 8.290 nan 0.000 0.420 87 G N 2.034 110.843 108.800 0.015 0.000 2.440 87 G HA2 -0.246 3.725 3.960 0.019 0.000 0.218 87 G HA3 -0.246 3.725 3.960 0.019 0.000 0.218 87 G C 1.549 176.451 174.900 0.005 0.000 1.154 87 G CA 1.193 46.298 45.100 0.008 0.000 0.767 87 G HN 0.584 nan 8.290 nan 0.000 0.552 88 K N -0.776 119.625 120.400 0.003 0.000 2.243 88 K HA 0.128 4.459 4.320 0.019 0.000 0.201 88 K C 1.873 178.467 176.600 -0.010 0.000 1.051 88 K CA 0.976 57.261 56.287 -0.004 0.000 0.970 88 K CB -0.227 32.269 32.500 -0.007 0.000 0.755 88 K HN 0.298 nan 8.250 nan 0.000 0.465 89 c N 1.121 119.718 118.600 -0.006 0.000 2.912 89 c HA 0.397 4.978 4.570 0.019 0.000 0.274 89 c C 0.591 174.675 174.090 -0.011 0.000 1.248 89 c CA -0.609 55.708 56.329 -0.020 0.000 1.694 89 c CB -0.447 42.045 42.510 -0.030 0.000 2.024 89 c HN 0.301 nan 8.230 nan 0.000 0.605 90 L N 2.357 123.583 121.223 0.005 0.000 2.334 90 L HA 0.480 4.831 4.340 0.019 0.000 0.273 90 L C -1.971 174.904 176.870 0.008 0.000 1.013 90 L CA -1.350 53.498 54.840 0.013 0.000 0.816 90 L CB 1.086 43.162 42.059 0.029 0.000 1.278 90 L HN 0.005 nan 8.230 nan 0.000 0.431 91 P HA 0.140 nan 4.420 nan 0.000 0.274 91 P C -0.549 176.756 177.300 0.007 0.000 1.237 91 P CA -0.400 62.708 63.100 0.013 0.000 0.793 91 P CB 0.615 32.322 31.700 0.012 0.000 0.977 92 T N -1.360 113.203 114.554 0.015 0.000 2.926 92 T HA 0.412 4.773 4.350 0.019 0.000 0.307 92 T C 0.297 174.997 174.700 -0.001 0.000 1.059 92 T CA -0.457 61.646 62.100 0.006 0.000 1.122 92 T CB -0.115 68.767 68.868 0.023 0.000 0.972 92 T HN 0.611 nan 8.240 nan 0.000 0.545 93 S N 0.721 116.415 115.700 -0.009 0.000 2.541 93 S HA 0.905 5.386 4.470 0.019 0.000 0.271 93 S C -0.253 174.342 174.600 -0.009 0.000 1.133 93 S CA -0.257 57.937 58.200 -0.009 0.000 0.876 93 S CB 1.724 64.918 63.200 -0.010 0.000 1.105 93 S HN 1.895 nan 8.310 nan 0.000 0.470 94 G N 0.832 109.627 108.800 -0.008 0.000 2.337 94 G HA2 0.398 4.369 3.960 0.019 0.000 0.298 94 G HA3 0.398 4.369 3.960 0.019 0.000 0.298 94 G C 0.266 175.158 174.900 -0.015 0.000 1.335 94 G CA 0.060 45.157 45.100 -0.005 0.000 0.875 94 G HN 1.543 nan 8.290 nan 0.000 0.579 95 S N -0.785 114.905 115.700 -0.017 0.000 2.348 95 S HA 0.229 4.710 4.470 0.019 0.000 0.219 95 S C 0.709 175.286 174.600 -0.038 0.000 1.033 95 S CA 2.027 60.213 58.200 -0.024 0.000 0.974 95 S CB -0.278 62.908 63.200 -0.024 0.000 0.868 95 S HN 1.199 nan 8.310 nan 0.000 0.459 96 D N -0.314 120.055 120.400 -0.051 0.000 2.585 96 D HA 0.393 5.045 4.640 0.019 0.000 0.254 96 D C 0.190 176.419 176.300 -0.119 0.000 1.067 96 D CA -0.931 53.020 54.000 -0.082 0.000 1.090 96 D CB 0.008 40.761 40.800 -0.079 0.000 1.408 96 D HN -0.112 nan 8.370 nan 0.000 0.554 97 N N -0.468 118.104 118.700 -0.214 0.000 2.149 97 N HA -0.110 4.641 4.740 0.019 0.000 0.188 97 N C 1.578 176.932 175.510 -0.260 0.000 1.019 97 N CA 1.198 54.032 53.050 -0.361 0.000 0.857 97 N CB -0.608 37.380 38.487 -0.831 0.000 0.997 97 N HN 0.487 nan 8.380 nan 0.000 0.426 98 c N 0.160 118.648 118.600 -0.188 0.000 2.466 98 c HA 0.035 4.617 4.570 0.019 0.000 0.278 98 c C 2.383 176.479 174.090 0.010 0.000 1.288 98 c CA 0.094 56.388 56.329 -0.059 0.000 1.722 98 c CB -1.408 41.071 42.510 -0.052 0.000 2.017 98 c HN 0.509 nan 8.230 nan 0.000 0.488 99 N N 0.807 119.500 118.700 -0.012 0.000 2.166 99 N HA -0.128 4.624 4.740 0.019 0.000 0.186 99 N C 1.727 177.275 175.510 0.063 0.000 1.019 99 N CA 1.146 54.220 53.050 0.040 0.000 0.856 99 N CB -0.133 38.355 38.487 0.001 0.000 0.993 99 N HN 0.537 nan 8.380 nan 0.000 0.426 100 K N 0.177 120.582 120.400 0.010 0.000 2.063 100 K HA -0.098 4.234 4.320 0.019 0.000 0.208 100 K C 1.457 178.064 176.600 0.011 0.000 1.048 100 K CA 0.933 57.224 56.287 0.005 0.000 0.928 100 K CB -0.035 32.460 32.500 -0.007 0.000 0.713 100 K HN 0.168 nan 8.250 nan 0.000 0.442 101 I N 0.025 120.625 120.570 0.050 0.000 2.353 101 I HA -0.214 3.967 4.170 0.019 0.000 0.248 101 I C 2.211 178.296 176.117 -0.055 0.000 1.119 101 I CA 1.166 62.501 61.300 0.057 0.000 1.417 101 I CB -1.069 37.045 38.000 0.191 0.000 1.078 101 I HN 0.148 nan 8.210 nan 0.000 0.421 102 Y N 2.516 122.758 120.300 -0.096 0.000 2.165 102 Y HA -0.257 4.304 4.550 0.018 0.000 0.286 102 Y C 2.267 178.057 175.900 -0.185 0.000 1.155 102 Y CA 2.095 60.115 58.100 -0.132 0.000 1.164 102 Y CB -0.605 37.811 38.460 -0.073 0.000 0.978 102 Y HN 0.280 nan 8.280 nan 0.000 0.513 103 N N -0.305 118.302 118.700 -0.155 0.000 2.188 103 N HA -0.175 4.576 4.740 0.019 0.000 0.184 103 N C 1.672 176.991 175.510 -0.317 0.000 1.018 103 N CA 0.990 53.903 53.050 -0.228 0.000 0.858 103 N CB -0.268 38.181 38.487 -0.064 0.000 0.989 103 N HN 0.295 nan 8.380 nan 0.000 0.426 104 L N 1.546 122.585 121.223 -0.307 0.000 1.994 104 L HA -0.044 4.307 4.340 0.019 0.000 0.208 104 L C 2.229 178.689 176.870 -0.684 0.000 1.071 104 L CA 1.525 56.143 54.840 -0.370 0.000 0.745 104 L CB -0.963 40.933 42.059 -0.272 0.000 0.892 104 L HN 0.099 nan 8.230 nan 0.000 0.431 105 A N -0.463 121.707 122.820 -1.083 0.000 1.917 105 A HA -0.245 4.086 4.320 0.019 0.000 0.219 105 A C 2.255 179.373 177.584 -0.777 0.000 1.182 105 A CA 2.070 53.240 52.037 -1.445 0.000 0.633 105 A CB -0.604 17.565 19.000 -1.385 0.000 0.819 105 A HN 0.457 nan 8.150 nan 0.000 0.448 106 K N -0.662 119.338 120.400 -0.666 0.000 2.057 106 K HA -0.124 4.208 4.320 0.019 0.000 0.206 106 K C 2.159 178.579 176.600 -0.299 0.000 1.050 106 K CA 1.233 57.236 56.287 -0.474 0.000 0.935 106 K CB -1.404 30.770 32.500 -0.544 0.000 0.715 106 K HN 0.613 nan 8.250 nan 0.000 0.439 107 c N 0.979 119.408 118.600 -0.285 0.000 2.432 107 c HA -0.076 4.505 4.570 0.019 0.000 0.277 107 c C 2.710 176.723 174.090 -0.128 0.000 1.249 107 c CA 0.631 56.856 56.329 -0.173 0.000 1.725 107 c CB -0.734 41.687 42.510 -0.149 0.000 2.028 107 c HN 0.220 nan 8.230 nan 0.000 0.477 108 V N 0.706 120.527 119.914 -0.156 0.000 2.295 108 V HA -0.251 3.880 4.120 0.019 0.000 0.246 108 V C 2.555 178.650 176.094 0.001 0.000 1.049 108 V CA 2.245 64.527 62.300 -0.031 0.000 1.024 108 V CB -0.933 30.937 31.823 0.079 0.000 0.648 108 V HN 0.606 nan 8.190 nan 0.000 0.447 109 Q N -0.496 119.275 119.800 -0.049 0.000 2.364 109 Q HA -0.248 4.103 4.340 0.019 0.000 0.209 109 Q C 2.228 178.225 176.000 -0.006 0.000 0.977 109 Q CA 1.335 57.139 55.803 0.001 0.000 0.885 109 Q CB -0.124 28.595 28.738 -0.032 0.000 0.941 109 Q HN 0.733 nan 8.270 nan 0.000 0.464 110 E N 0.250 120.429 120.200 -0.035 0.000 2.106 110 E HA -0.158 4.203 4.350 0.019 0.000 0.192 110 E C 1.726 178.323 176.600 -0.005 0.000 0.984 110 E CA 1.535 57.919 56.400 -0.026 0.000 0.806 110 E CB 0.239 29.912 29.700 -0.044 0.000 0.750 110 E HN 0.335 nan 8.360 nan 0.000 0.458 111 S N -1.289 114.413 115.700 0.004 0.000 2.539 111 S HA 0.360 4.841 4.470 0.019 0.000 0.226 111 S C 0.745 175.362 174.600 0.029 0.000 1.054 111 S CA -0.008 58.200 58.200 0.013 0.000 0.910 111 S CB 1.287 64.491 63.200 0.007 0.000 0.818 111 S HN 0.208 nan 8.310 nan 0.000 0.490 112 A N 2.436 125.285 122.820 0.048 0.000 3.317 112 A HA 0.608 4.939 4.320 0.019 0.000 0.307 112 A C -1.889 175.771 177.584 0.127 0.000 1.003 112 A CA -1.175 50.906 52.037 0.074 0.000 0.882 112 A CB 0.617 19.656 19.000 0.064 0.000 1.136 112 A HN 0.283 nan 8.150 nan 0.000 0.488 113 P HA -0.172 nan 4.420 nan 0.000 0.218 113 P C 0.622 178.061 177.300 0.231 0.000 1.149 113 P CA 1.517 64.711 63.100 0.157 0.000 0.817 113 P CB 0.109 31.876 31.700 0.111 0.000 0.785 114 D N -0.392 120.146 120.400 0.230 0.000 2.363 114 D HA -0.054 4.597 4.640 0.019 0.000 0.220 114 D C 1.724 178.324 176.300 0.500 0.000 0.994 114 D CA 0.361 54.562 54.000 0.335 0.000 0.890 114 D CB -0.986 40.002 40.800 0.312 0.000 0.906 114 D HN 0.071 nan 8.370 nan 0.000 0.530 115 V N -0.103 120.028 119.914 0.363 0.000 2.407 115 V HA -0.093 4.038 4.120 0.019 0.000 0.245 115 V C 1.132 177.540 176.094 0.523 0.000 1.041 115 V CA 0.416 62.943 62.300 0.378 0.000 1.040 115 V CB -0.573 31.353 31.823 0.171 0.000 0.671 115 V HN 0.369 nan 8.190 nan 0.000 0.455 116 W N 3.350 124.807 121.300 0.261 0.000 2.598 116 W HA 0.244 4.918 4.660 0.024 0.000 0.396 116 W C -0.527 176.122 176.519 0.217 0.000 1.142 116 W CA -0.663 56.792 57.345 0.183 0.000 1.568 116 W CB 0.239 29.743 29.460 0.072 0.000 1.637 116 W HN 0.287 nan 8.180 nan 0.000 0.417 117 F N 4.498 124.307 119.950 -0.236 0.000 2.425 117 F HA 0.730 5.266 4.527 0.015 0.000 0.331 117 F C -1.310 174.274 175.800 -0.360 0.000 1.085 117 F CA -1.279 56.582 58.000 -0.232 0.000 1.028 117 F CB 0.712 39.515 39.000 -0.328 0.000 1.177 117 F HN -0.159 nan 8.300 nan 0.000 0.487 118 V N 5.169 124.913 119.914 -0.283 0.000 2.686 118 V HA 0.597 4.728 4.120 0.019 0.000 0.306 118 V C -0.045 176.026 176.094 -0.038 0.000 1.065 118 V CA -0.720 61.428 62.300 -0.253 0.000 0.894 118 V CB 1.372 33.195 31.823 -0.001 0.000 1.004 118 V HN 1.004 nan 8.190 nan 0.000 0.424 119 I N 0.000 120.550 120.570 -0.033 0.000 2.984 119 I HA 0.000 4.181 4.170 0.019 0.000 0.288 119 I CA 0.000 61.340 61.300 0.067 0.000 1.566 119 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494