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 1ng2_1_A DATA FIRST_RESID 157 DATA SEQUENCE ILQTYRAIAD YEKTSGSEMA LSTGDVVEVV EKSESGWWFC QMKAKRGWIP DATA SEQUENCE ASFLEPLDSP DETEDPEPNY AGEPYVAIKA YTAVEGDEVS LLEGEAVEVI DATA SEQUENCE HKLLDGWWVI RKDDVTGYFP SMYLQKSGQD VSQAQRQIKR GAPPRRSSIR DATA SEQUENCE NAHSIHQRSR KRLSQDAYRR NSVRFL 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 157 I HA 0.000 nan 4.170 nan 0.000 0.288 157 I C 0.000 176.127 176.117 0.017 0.000 1.063 157 I CA 0.000 61.308 61.300 0.014 0.000 1.566 157 I CB 0.000 38.009 38.000 0.014 0.000 1.214 158 L N 4.543 125.779 121.223 0.022 0.000 2.375 158 L HA 0.462 4.803 4.340 0.001 0.000 0.268 158 L C 0.160 177.062 176.870 0.053 0.000 1.058 158 L CA -0.708 54.149 54.840 0.028 0.000 0.803 158 L CB 1.330 43.403 42.059 0.023 0.000 1.212 158 L HN 0.562 nan 8.230 nan 0.000 0.451 159 Q N 0.688 120.537 119.800 0.082 0.000 2.314 159 Q HA 0.199 4.539 4.340 0.001 0.000 0.258 159 Q C -0.778 175.359 176.000 0.228 0.000 0.954 159 Q CA -0.040 55.861 55.803 0.163 0.000 0.890 159 Q CB 1.017 29.918 28.738 0.270 0.000 1.210 159 Q HN 0.498 nan 8.270 nan 0.000 0.410 160 T N 2.805 117.474 114.554 0.191 0.000 2.767 160 T HA 0.447 4.797 4.350 0.001 0.000 0.284 160 T C -1.038 173.809 174.700 0.246 0.000 0.973 160 T CA -0.353 61.862 62.100 0.192 0.000 0.996 160 T CB 0.301 69.218 68.868 0.082 0.000 0.927 160 T HN 0.291 nan 8.240 nan 0.000 0.456 161 Y N 1.115 121.448 120.300 0.057 0.000 2.659 161 Y HA 0.696 5.247 4.550 0.001 0.000 0.333 161 Y C 0.428 176.346 175.900 0.030 0.000 1.064 161 Y CA -1.566 56.569 58.100 0.059 0.000 1.141 161 Y CB 1.667 40.189 38.460 0.104 0.000 1.316 161 Y HN 0.445 nan 8.280 nan 0.000 0.509 162 R N 0.802 121.403 120.500 0.168 0.000 2.686 162 R HA 0.823 5.164 4.340 0.001 0.000 0.286 162 R C -1.325 175.018 176.300 0.071 0.000 0.969 162 R CA -0.877 55.274 56.100 0.086 0.000 0.898 162 R CB 1.435 31.756 30.300 0.034 0.000 1.183 162 R HN 0.821 nan 8.270 nan 0.000 0.456 163 A N 4.566 127.414 122.820 0.047 0.000 2.401 163 A HA 0.241 4.562 4.320 0.001 0.000 0.259 163 A C 1.006 178.599 177.584 0.015 0.000 1.103 163 A CA -0.458 51.594 52.037 0.025 0.000 0.789 163 A CB -0.121 18.897 19.000 0.030 0.000 1.035 163 A HN 0.880 nan 8.150 nan 0.000 0.491 164 I N -0.820 119.751 120.570 0.001 0.000 3.956 164 I HA 0.608 4.779 4.170 0.001 0.000 0.333 164 I C 0.417 176.534 176.117 -0.000 0.000 1.302 164 I CA 0.431 61.729 61.300 -0.003 0.000 1.122 164 I CB -0.055 37.936 38.000 -0.015 0.000 1.013 164 I HN 0.587 nan 8.210 nan 0.000 0.405 165 A N 0.369 123.195 122.820 0.010 0.000 2.586 165 A HA 0.475 4.796 4.320 0.001 0.000 0.291 165 A C -1.664 175.948 177.584 0.046 0.000 1.062 165 A CA -0.715 51.335 52.037 0.021 0.000 0.666 165 A CB 0.749 19.759 19.000 0.016 0.000 1.281 165 A HN 0.126 nan 8.150 nan 0.000 0.421 166 D N 0.591 121.020 120.400 0.049 0.000 2.389 166 D HA 0.422 5.063 4.640 0.001 0.000 0.247 166 D C -1.153 175.219 176.300 0.120 0.000 1.128 166 D CA 1.150 55.187 54.000 0.062 0.000 0.884 166 D CB 0.831 41.646 40.800 0.026 0.000 1.194 166 D HN 0.432 nan 8.370 nan 0.000 0.441 167 Y N 1.769 122.072 120.300 0.005 0.000 2.350 167 Y HA 0.200 4.750 4.550 0.001 0.000 0.338 167 Y C -0.679 175.240 175.900 0.032 0.000 0.961 167 Y CA -0.808 57.302 58.100 0.017 0.000 1.100 167 Y CB 1.192 39.663 38.460 0.019 0.000 1.179 167 Y HN 0.112 nan 8.280 nan 0.000 0.454 168 E N 5.274 125.037 120.200 -0.729 0.000 2.175 168 E HA 0.217 4.568 4.350 0.001 0.000 0.278 168 E C -0.847 175.325 176.600 -0.714 0.000 0.969 168 E CA -0.870 55.222 56.400 -0.513 0.000 0.796 168 E CB 1.199 30.726 29.700 -0.288 0.000 1.104 168 E HN 0.611 nan 8.360 nan 0.000 0.395 169 K N 0.609 120.833 120.400 -0.293 0.000 2.489 169 K HA 0.019 4.340 4.320 0.001 0.000 0.278 169 K C 1.109 177.648 176.600 -0.100 0.000 1.000 169 K CA 0.309 56.536 56.287 -0.100 0.000 1.012 169 K CB 0.087 32.584 32.500 -0.005 0.000 0.903 169 K HN 0.555 nan 8.250 nan 0.000 0.485 170 T N -2.117 112.428 114.554 -0.015 0.000 2.990 170 T HA 0.010 4.361 4.350 0.001 0.000 0.249 170 T C 0.722 175.419 174.700 -0.004 0.000 1.039 170 T CA 0.046 62.144 62.100 -0.003 0.000 1.036 170 T CB 0.361 69.263 68.868 0.057 0.000 0.994 170 T HN 0.485 nan 8.240 nan 0.000 0.489 171 S N -0.766 114.933 115.700 -0.002 0.000 2.599 171 S HA 0.622 5.093 4.470 0.001 0.000 0.287 171 S C 1.274 175.869 174.600 -0.009 0.000 1.105 171 S CA -0.101 58.086 58.200 -0.022 0.000 0.899 171 S CB 1.315 64.478 63.200 -0.061 0.000 1.100 171 S HN 0.284 nan 8.310 nan 0.000 0.482 172 G N 1.068 109.861 108.800 -0.011 0.000 2.625 172 G HA2 -0.043 3.918 3.960 0.001 0.000 0.214 172 G HA3 -0.043 3.918 3.960 0.001 0.000 0.214 172 G C 1.070 175.977 174.900 0.011 0.000 1.132 172 G CA 0.767 45.867 45.100 0.001 0.000 0.782 172 G HN 1.050 nan 8.290 nan 0.000 0.538 173 S N -0.751 114.946 115.700 -0.006 0.000 2.679 173 S HA 0.344 4.815 4.470 0.001 0.000 0.233 173 S C 0.305 174.926 174.600 0.036 0.000 0.951 173 S CA -0.415 57.785 58.200 0.000 0.000 0.973 173 S CB 0.092 63.257 63.200 -0.059 0.000 0.778 173 S HN 0.434 nan 8.310 nan 0.000 0.477 174 E N 0.310 120.551 120.200 0.068 0.000 2.423 174 E HA 0.561 4.912 4.350 0.001 0.000 0.269 174 E C -1.215 175.469 176.600 0.140 0.000 0.948 174 E CA -0.827 55.653 56.400 0.134 0.000 0.802 174 E CB 1.870 31.686 29.700 0.193 0.000 1.339 174 E HN 0.424 nan 8.360 nan 0.000 0.445 175 M N 1.206 120.915 119.600 0.182 0.000 2.464 175 M HA 0.666 5.147 4.480 0.001 0.000 0.308 175 M C -1.512 174.902 176.300 0.190 0.000 1.127 175 M CA -0.566 54.814 55.300 0.132 0.000 0.913 175 M CB 1.639 34.285 32.600 0.077 0.000 1.689 175 M HN 0.633 nan 8.290 nan 0.000 0.445 176 A N 4.857 127.751 122.820 0.122 0.000 2.340 176 A HA 0.734 5.054 4.320 0.001 0.000 0.268 176 A C -1.170 176.488 177.584 0.124 0.000 1.100 176 A CA -0.480 51.625 52.037 0.114 0.000 0.803 176 A CB 0.406 19.427 19.000 0.035 0.000 1.043 176 A HN 0.899 nan 8.150 nan 0.000 0.488 177 L N 1.069 122.381 121.223 0.150 0.000 2.370 177 L HA 0.517 4.857 4.340 0.001 0.000 0.266 177 L C -0.135 176.783 176.870 0.079 0.000 1.002 177 L CA -0.428 54.481 54.840 0.115 0.000 0.818 177 L CB 2.466 44.612 42.059 0.144 0.000 1.325 177 L HN 0.673 nan 8.230 nan 0.000 0.418 178 S N -0.053 115.679 115.700 0.053 0.000 2.503 178 S HA 0.398 4.868 4.470 0.001 0.000 0.301 178 S C -0.365 174.255 174.600 0.034 0.000 1.087 178 S CA -0.604 57.618 58.200 0.037 0.000 1.042 178 S CB 1.904 65.118 63.200 0.025 0.000 1.043 178 S HN 0.576 nan 8.310 nan 0.000 0.489 179 T N 2.389 116.959 114.554 0.028 0.000 2.923 179 T HA 0.321 4.672 4.350 0.001 0.000 0.304 179 T C 1.478 176.189 174.700 0.019 0.000 1.044 179 T CA 1.493 63.606 62.100 0.022 0.000 1.141 179 T CB -0.076 68.801 68.868 0.015 0.000 1.023 179 T HN 1.173 nan 8.240 nan 0.000 0.533 180 G N 3.013 111.824 108.800 0.018 0.000 2.217 180 G HA2 -0.226 3.735 3.960 0.001 0.000 0.246 180 G HA3 -0.226 3.735 3.960 0.001 0.000 0.246 180 G C -0.029 174.884 174.900 0.022 0.000 0.990 180 G CA -0.055 45.055 45.100 0.017 0.000 0.627 180 G HN 0.715 nan 8.290 nan 0.000 0.522 181 D N 0.273 120.689 120.400 0.027 0.000 2.449 181 D HA 0.405 5.046 4.640 0.001 0.000 0.236 181 D C 0.538 176.859 176.300 0.035 0.000 1.149 181 D CA 0.360 54.378 54.000 0.029 0.000 0.878 181 D CB 1.498 42.317 40.800 0.033 0.000 1.198 181 D HN 0.219 nan 8.370 nan 0.000 0.446 182 V N 2.582 122.516 119.914 0.033 0.000 2.417 182 V HA 0.420 4.540 4.120 0.001 0.000 0.291 182 V C 0.192 176.313 176.094 0.045 0.000 1.024 182 V CA -0.680 61.646 62.300 0.043 0.000 0.861 182 V CB 1.567 33.410 31.823 0.033 0.000 0.985 182 V HN 0.402 nan 8.190 nan 0.000 0.436 183 V N 1.987 121.943 119.914 0.070 0.000 2.914 183 V HA 0.727 4.848 4.120 0.001 0.000 0.314 183 V C -0.607 175.536 176.094 0.081 0.000 1.084 183 V CA -0.811 61.523 62.300 0.055 0.000 0.963 183 V CB 2.247 34.095 31.823 0.042 0.000 1.025 183 V HN 0.839 nan 8.190 nan 0.000 0.432 184 E N 1.845 122.068 120.200 0.039 0.000 2.175 184 E HA 0.564 4.915 4.350 0.001 0.000 0.278 184 E C -1.182 175.427 176.600 0.015 0.000 0.969 184 E CA -0.834 55.594 56.400 0.047 0.000 0.796 184 E CB 2.408 32.119 29.700 0.019 0.000 1.104 184 E HN 0.617 nan 8.360 nan 0.000 0.395 185 V N 4.077 124.007 119.914 0.027 0.000 2.385 185 V HA 0.002 4.123 4.120 0.001 0.000 0.269 185 V C 0.975 177.040 176.094 -0.050 0.000 1.043 185 V CA -0.055 62.221 62.300 -0.040 0.000 0.906 185 V CB 1.138 32.869 31.823 -0.153 0.000 0.995 185 V HN 0.628 nan 8.190 nan 0.000 0.467 186 V N 3.283 123.182 119.914 -0.025 0.000 2.575 186 V HA 0.139 4.259 4.120 0.001 0.000 0.242 186 V C 0.852 176.962 176.094 0.026 0.000 1.045 186 V CA 0.963 63.288 62.300 0.041 0.000 1.065 186 V CB 0.045 31.966 31.823 0.164 0.000 0.717 186 V HN 0.925 nan 8.190 nan 0.000 0.467 187 E N 0.652 120.865 120.200 0.021 0.000 2.317 187 E HA 0.299 4.649 4.350 0.001 0.000 0.270 187 E C -1.003 175.426 176.600 -0.286 0.000 0.899 187 E CA -0.483 55.871 56.400 -0.076 0.000 0.814 187 E CB 1.284 31.004 29.700 0.033 0.000 1.296 187 E HN 0.318 nan 8.360 nan 0.000 0.404 188 K N 1.496 121.524 120.400 -0.620 0.000 2.185 188 K HA 0.370 4.690 4.320 0.001 0.000 0.271 188 K C -0.390 175.908 176.600 -0.504 0.000 1.013 188 K CA -0.225 55.311 56.287 -1.251 0.000 0.943 188 K CB 1.615 33.265 32.500 -1.416 0.000 0.998 188 K HN 0.276 nan 8.250 nan 0.000 0.468 189 S N 0.471 116.035 115.700 -0.227 0.000 2.546 189 S HA 0.077 4.548 4.470 0.001 0.000 0.274 189 S C 0.349 175.078 174.600 0.215 0.000 1.121 189 S CA -0.838 57.408 58.200 0.078 0.000 0.887 189 S CB 1.170 64.480 63.200 0.184 0.000 1.094 189 S HN 0.721 nan 8.310 nan 0.000 0.474 190 E N 1.888 122.168 120.200 0.133 0.000 2.516 190 E HA -0.037 4.313 4.350 0.001 0.000 0.199 190 E C 1.242 177.920 176.600 0.131 0.000 1.069 190 E CA 1.024 57.504 56.400 0.133 0.000 0.876 190 E CB -0.187 29.560 29.700 0.079 0.000 0.843 190 E HN 0.551 nan 8.360 nan 0.000 0.530 191 S N 0.165 115.964 115.700 0.166 0.000 2.481 191 S HA 0.107 4.578 4.470 0.001 0.000 0.231 191 S C 1.829 176.500 174.600 0.118 0.000 0.996 191 S CA 0.481 58.787 58.200 0.177 0.000 0.942 191 S CB -0.189 63.170 63.200 0.264 0.000 0.768 191 S HN 0.588 nan 8.310 nan 0.000 0.520 192 G N -0.348 108.516 108.800 0.107 0.000 2.199 192 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 192 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 192 G C -0.254 174.439 174.900 -0.345 0.000 0.982 192 G CA 0.044 45.049 45.100 -0.159 0.000 0.632 192 G HN 0.558 nan 8.290 nan 0.000 0.529 193 W N 0.042 121.393 121.300 0.084 0.000 2.349 193 W HA 0.723 5.383 4.660 0.001 0.000 0.309 193 W C -0.488 176.231 176.519 0.334 0.000 1.083 193 W CA -1.133 56.260 57.345 0.081 0.000 1.224 193 W CB 0.792 30.293 29.460 0.068 0.000 1.256 193 W HN 0.062 nan 8.180 nan 0.000 0.461 194 W N 3.944 125.346 121.300 0.169 0.000 2.632 194 W HA 0.346 5.006 4.660 0.001 0.000 0.328 194 W C -0.884 175.732 176.519 0.162 0.000 1.044 194 W CA -2.212 55.190 57.345 0.096 0.000 1.225 194 W CB 0.468 29.893 29.460 -0.058 0.000 1.396 194 W HN 0.029 nan 8.180 nan 0.000 0.499 195 F N 3.929 124.000 119.950 0.202 0.000 2.421 195 F HA 0.479 5.007 4.527 0.001 0.000 0.358 195 F C -0.062 175.793 175.800 0.091 0.000 1.115 195 F CA -0.619 57.451 58.000 0.118 0.000 1.160 195 F CB 0.195 39.230 39.000 0.057 0.000 1.123 195 F HN 0.152 nan 8.300 nan 0.000 0.508 196 C N 4.469 123.517 119.300 -0.420 0.000 3.044 196 C HA 0.719 5.179 4.460 0.001 0.000 0.315 196 C C -0.789 173.939 174.990 -0.436 0.000 1.320 196 C CA -0.793 58.047 59.018 -0.296 0.000 1.582 196 C CB 2.126 29.817 27.740 -0.081 0.000 2.039 196 C HN 0.788 nan 8.230 nan 0.000 0.466 197 Q N 0.817 120.477 119.800 -0.233 0.000 2.379 197 Q HA 0.669 5.009 4.340 0.001 0.000 0.278 197 Q C -1.358 174.597 176.000 -0.075 0.000 1.068 197 Q CA -0.761 54.936 55.803 -0.177 0.000 0.816 197 Q CB 1.430 30.074 28.738 -0.158 0.000 1.387 197 Q HN 0.576 nan 8.270 nan 0.000 0.413 198 M N 1.436 121.005 119.600 -0.052 0.000 2.241 198 M HA 0.282 4.763 4.480 0.001 0.000 0.335 198 M C 0.056 176.348 176.300 -0.014 0.000 1.122 198 M CA -0.395 54.894 55.300 -0.019 0.000 1.164 198 M CB 0.272 32.866 32.600 -0.010 0.000 1.459 198 M HN 0.525 nan 8.290 nan 0.000 0.461 199 K N 1.705 122.104 120.400 -0.001 0.000 2.484 199 K HA 0.206 4.526 4.320 0.001 0.000 0.280 199 K C -0.140 176.457 176.600 -0.006 0.000 1.013 199 K CA 0.005 56.292 56.287 -0.000 0.000 1.029 199 K CB 0.061 32.565 32.500 0.006 0.000 0.902 199 K HN 0.810 nan 8.250 nan 0.000 0.481 200 A N 4.375 127.189 122.820 -0.009 0.000 2.540 200 A HA -0.016 4.305 4.320 0.001 0.000 0.239 200 A C 0.059 177.634 177.584 -0.015 0.000 1.061 200 A CA 0.342 52.370 52.037 -0.014 0.000 0.758 200 A CB 0.002 18.991 19.000 -0.019 0.000 0.991 200 A HN 0.560 nan 8.150 nan 0.000 0.502 201 K N 2.863 123.253 120.400 -0.017 0.000 2.253 201 K HA 0.414 4.735 4.320 0.001 0.000 0.277 201 K C -0.284 176.297 176.600 -0.033 0.000 1.053 201 K CA -0.088 56.188 56.287 -0.017 0.000 0.892 201 K CB 1.235 33.730 32.500 -0.009 0.000 1.102 201 K HN 0.749 nan 8.250 nan 0.000 0.469 202 R N 0.845 121.319 120.500 -0.044 0.000 2.867 202 R HA 0.734 5.075 4.340 0.001 0.000 0.268 202 R C -0.364 175.883 176.300 -0.089 0.000 1.014 202 R CA -1.206 54.845 56.100 -0.082 0.000 0.946 202 R CB 2.258 32.495 30.300 -0.105 0.000 1.208 202 R HN 0.765 nan 8.270 nan 0.000 0.477 203 G N 0.277 108.983 108.800 -0.156 0.000 2.325 203 G HA2 0.233 4.194 3.960 0.001 0.000 0.297 203 G HA3 0.233 4.194 3.960 0.001 0.000 0.297 203 G C -2.133 172.639 174.900 -0.213 0.000 1.448 203 G CA -1.081 43.935 45.100 -0.140 0.000 0.838 203 G HN 0.397 nan 8.290 nan 0.000 0.579 204 W N 0.629 121.918 121.300 -0.018 0.000 2.304 204 W HA 0.608 5.268 4.660 0.001 0.000 0.313 204 W C 0.934 177.429 176.519 -0.041 0.000 1.323 204 W CA -0.157 57.172 57.345 -0.027 0.000 1.223 204 W CB 0.870 30.310 29.460 -0.032 0.000 1.237 204 W HN 0.550 nan 8.180 nan 0.000 0.535 205 I N 1.315 121.980 120.570 0.158 0.000 3.074 205 I HA 0.674 4.845 4.170 0.001 0.000 0.310 205 I C -2.413 173.723 176.117 0.032 0.000 1.153 205 I CA -3.172 58.160 61.300 0.054 0.000 0.993 205 I CB 1.477 39.489 38.000 0.019 0.000 1.237 205 I HN 0.076 nan 8.210 nan 0.000 0.443 206 P HA 0.301 nan 4.420 nan 0.000 0.276 206 P C 0.534 177.848 177.300 0.024 0.000 1.253 206 P CA -0.362 62.683 63.100 -0.091 0.000 0.766 206 P CB 1.552 33.029 31.700 -0.372 0.000 0.845 207 A N 3.369 126.232 122.820 0.072 0.000 1.986 207 A HA -0.212 4.109 4.320 0.001 0.000 0.220 207 A C 2.138 179.805 177.584 0.138 0.000 1.171 207 A CA 2.133 54.231 52.037 0.101 0.000 0.640 207 A CB -1.338 17.720 19.000 0.097 0.000 0.811 207 A HN 0.603 nan 8.150 nan 0.000 0.451 208 S N -1.266 114.534 115.700 0.167 0.000 2.419 208 S HA -0.093 4.378 4.470 0.001 0.000 0.233 208 S C 1.260 176.062 174.600 0.338 0.000 1.016 208 S CA 1.182 59.513 58.200 0.218 0.000 0.974 208 S CB -0.587 62.745 63.200 0.220 0.000 0.786 208 S HN 0.356 nan 8.310 nan 0.000 0.492 209 F N 1.698 121.653 119.950 0.008 0.000 2.797 209 F HA 0.514 5.042 4.527 0.001 0.000 0.302 209 F C 0.728 176.540 175.800 0.019 0.000 1.130 209 F CA -1.138 56.867 58.000 0.008 0.000 1.387 209 F CB -0.445 38.563 39.000 0.012 0.000 1.107 209 F HN 0.144 nan 8.300 nan 0.000 0.577 210 L N 0.253 121.591 121.223 0.192 0.000 2.334 210 L HA 0.491 4.832 4.340 0.001 0.000 0.270 210 L C -0.163 176.765 176.870 0.096 0.000 1.018 210 L CA -0.789 54.124 54.840 0.122 0.000 0.811 210 L CB 1.981 44.102 42.059 0.104 0.000 1.271 210 L HN 0.036 nan 8.230 nan 0.000 0.443 211 E N 0.773 121.028 120.200 0.092 0.000 2.367 211 E HA 0.630 4.981 4.350 0.001 0.000 0.273 211 E C -2.817 173.859 176.600 0.126 0.000 0.903 211 E CA -2.037 54.430 56.400 0.112 0.000 0.764 211 E CB 1.774 31.563 29.700 0.148 0.000 1.252 211 E HN 0.228 nan 8.360 nan 0.000 0.446 212 P HA 0.175 nan 4.420 nan 0.000 0.274 212 P C 0.252 177.688 177.300 0.226 0.000 1.246 212 P CA -0.538 62.636 63.100 0.124 0.000 0.795 212 P CB 0.785 32.525 31.700 0.067 0.000 1.006 213 L N 0.544 121.862 121.223 0.158 0.000 2.270 213 L HA -0.032 4.309 4.340 0.001 0.000 0.210 213 L C 1.518 178.538 176.870 0.250 0.000 1.104 213 L CA 1.132 56.074 54.840 0.169 0.000 0.804 213 L CB -0.514 41.593 42.059 0.079 0.000 0.937 213 L HN 0.476 nan 8.230 nan 0.000 0.450 214 D N -1.584 118.911 120.400 0.158 0.000 2.350 214 D HA -0.001 4.640 4.640 0.001 0.000 0.213 214 D C 0.724 177.038 176.300 0.023 0.000 1.031 214 D CA 0.347 54.413 54.000 0.110 0.000 0.861 214 D CB 0.527 41.355 40.800 0.047 0.000 0.926 214 D HN 0.154 nan 8.370 nan 0.000 0.520 215 S N -0.348 115.255 115.700 -0.162 0.000 2.622 215 S HA 0.271 4.742 4.470 0.001 0.000 0.275 215 S C -2.675 171.506 174.600 -0.698 0.000 1.112 215 S CA -0.794 57.106 58.200 -0.500 0.000 0.837 215 S CB 1.792 64.871 63.200 -0.201 0.000 1.082 215 S HN -0.202 nan 8.310 nan 0.000 0.456 216 P HA 0.149 nan 4.420 nan 0.000 0.233 216 P C -0.466 176.767 177.300 -0.111 0.000 1.167 216 P CA 0.527 63.445 63.100 -0.304 0.000 0.770 216 P CB -0.231 31.372 31.700 -0.161 0.000 0.837 217 D N 1.378 121.712 120.400 -0.110 0.000 2.277 217 D HA 0.116 4.757 4.640 0.001 0.000 0.249 217 D C 0.363 176.656 176.300 -0.012 0.000 1.134 217 D CA 0.007 53.984 54.000 -0.038 0.000 0.863 217 D CB 1.090 41.871 40.800 -0.032 0.000 1.143 217 D HN -0.011 nan 8.370 nan 0.000 0.458 218 E N 0.705 120.914 120.200 0.015 0.000 2.442 218 E HA -0.039 4.312 4.350 0.001 0.000 0.262 218 E C 0.828 177.442 176.600 0.024 0.000 1.004 218 E CA 0.230 56.647 56.400 0.027 0.000 0.928 218 E CB 0.632 30.355 29.700 0.039 0.000 0.937 218 E HN 0.420 nan 8.360 nan 0.000 0.446 219 T N 0.602 115.170 114.554 0.024 0.000 3.014 219 T HA 0.151 4.502 4.350 0.001 0.000 0.250 219 T C 0.613 175.328 174.700 0.026 0.000 1.060 219 T CA 0.186 62.299 62.100 0.021 0.000 1.040 219 T CB 0.064 68.942 68.868 0.016 0.000 0.971 219 T HN 0.522 nan 8.240 nan 0.000 0.497 220 E N 1.111 121.329 120.200 0.031 0.000 2.603 220 E HA 0.154 4.505 4.350 0.001 0.000 0.211 220 E C -0.663 175.956 176.600 0.033 0.000 0.995 220 E CA -0.428 55.991 56.400 0.031 0.000 0.990 220 E CB 0.382 30.102 29.700 0.032 0.000 1.036 220 E HN 0.434 nan 8.360 nan 0.000 0.475 221 D N 3.033 123.455 120.400 0.036 0.000 2.399 221 D HA 0.082 4.722 4.640 0.001 0.000 0.241 221 D C -1.950 174.378 176.300 0.048 0.000 1.133 221 D CA -1.114 52.903 54.000 0.027 0.000 0.890 221 D CB 0.774 41.591 40.800 0.029 0.000 1.201 221 D HN 0.010 nan 8.370 nan 0.000 0.432 222 P HA 0.133 nan 4.420 nan 0.000 0.276 222 P C -0.018 177.357 177.300 0.125 0.000 1.244 222 P CA -0.478 62.644 63.100 0.037 0.000 0.801 222 P CB 0.945 32.631 31.700 -0.024 0.000 1.006 223 E N 1.294 121.513 120.200 0.031 0.000 2.392 223 E HA 0.217 4.567 4.350 0.001 0.000 0.259 223 E C -1.977 174.499 176.600 -0.206 0.000 1.108 223 E CA -1.574 54.796 56.400 -0.051 0.000 0.916 223 E CB -0.758 28.892 29.700 -0.083 0.000 0.989 223 E HN 0.343 nan 8.360 nan 0.000 0.432 224 P HA 0.063 nan 4.420 nan 0.000 0.269 224 P C -0.425 176.541 177.300 -0.558 0.000 1.215 224 P CA 0.142 62.779 63.100 -0.772 0.000 0.780 224 P CB 0.400 31.461 31.700 -1.066 0.000 0.898 225 N N 1.208 119.600 118.700 -0.514 0.000 2.682 225 N HA 0.151 4.892 4.740 0.001 0.000 0.252 225 N C 0.164 175.503 175.510 -0.285 0.000 1.081 225 N CA -0.329 52.536 53.050 -0.309 0.000 0.844 225 N CB 0.287 38.675 38.487 -0.164 0.000 1.167 225 N HN 0.271 nan 8.380 nan 0.000 0.523 226 Y N 1.895 122.201 120.300 0.011 0.000 2.403 226 Y HA -0.111 4.439 4.550 0.001 0.000 0.291 226 Y C 2.422 178.361 175.900 0.065 0.000 1.143 226 Y CA 1.080 59.218 58.100 0.064 0.000 1.257 226 Y CB 0.117 38.659 38.460 0.137 0.000 0.984 226 Y HN 0.686 nan 8.280 nan 0.000 0.550 227 A N 0.554 123.465 122.820 0.152 0.000 1.972 227 A HA 0.237 4.557 4.320 0.001 0.000 0.219 227 A C 1.668 179.297 177.584 0.075 0.000 1.169 227 A CA 1.157 53.258 52.037 0.107 0.000 0.635 227 A CB -1.189 17.855 19.000 0.074 0.000 0.810 227 A HN 0.544 nan 8.150 nan 0.000 0.446 228 G N -1.340 107.486 108.800 0.043 0.000 2.758 228 G HA2 -0.055 3.906 3.960 0.001 0.000 0.686 228 G HA3 -0.055 3.906 3.960 0.001 0.000 0.686 228 G C -0.759 174.176 174.900 0.057 0.000 1.389 228 G CA -0.111 45.011 45.100 0.036 0.000 0.845 228 G HN 0.577 nan 8.290 nan 0.000 0.572 229 E N 1.352 121.610 120.200 0.098 0.000 2.222 229 E HA 0.475 4.826 4.350 0.001 0.000 0.267 229 E C -2.468 174.285 176.600 0.256 0.000 0.884 229 E CA -1.904 54.600 56.400 0.175 0.000 0.764 229 E CB 2.988 32.856 29.700 0.281 0.000 1.169 229 E HN 0.409 nan 8.360 nan 0.000 0.413 230 P HA 0.126 nan 4.420 nan 0.000 0.276 230 P C -1.375 176.017 177.300 0.153 0.000 1.243 230 P CA 0.149 63.333 63.100 0.140 0.000 0.768 230 P CB 0.365 32.092 31.700 0.045 0.000 0.856 231 Y N 1.231 121.545 120.300 0.024 0.000 2.638 231 Y HA 0.510 5.061 4.550 0.001 0.000 0.339 231 Y C 0.328 176.226 175.900 -0.004 0.000 1.084 231 Y CA -0.822 57.297 58.100 0.032 0.000 1.068 231 Y CB 2.234 40.738 38.460 0.073 0.000 1.294 231 Y HN 0.259 nan 8.280 nan 0.000 0.480 232 V N -0.803 119.202 119.914 0.152 0.000 2.962 232 V HA 0.960 5.081 4.120 0.001 0.000 0.313 232 V C -0.484 175.648 176.094 0.064 0.000 1.099 232 V CA -1.470 60.867 62.300 0.063 0.000 0.971 232 V CB 1.334 33.173 31.823 0.027 0.000 1.028 232 V HN 0.963 nan 8.190 nan 0.000 0.430 233 A N 3.511 126.332 122.820 0.003 0.000 2.451 233 A HA 0.605 4.926 4.320 0.001 0.000 0.266 233 A C 0.739 178.370 177.584 0.078 0.000 1.119 233 A CA 0.054 52.119 52.037 0.046 0.000 0.786 233 A CB -0.198 18.804 19.000 0.005 0.000 1.061 233 A HN 1.645 nan 8.150 nan 0.000 0.503 234 I N -0.761 119.876 120.570 0.112 0.000 3.956 234 I HA 0.403 4.574 4.170 0.001 0.000 0.333 234 I C 0.392 176.523 176.117 0.023 0.000 1.302 234 I CA 0.112 61.449 61.300 0.061 0.000 1.122 234 I CB -0.031 38.003 38.000 0.057 0.000 1.013 234 I HN 0.477 nan 8.210 nan 0.000 0.405 235 K N 1.987 122.403 120.400 0.027 0.000 2.543 235 K HA 0.701 5.021 4.320 0.001 0.000 0.255 235 K C -1.003 175.587 176.600 -0.016 0.000 0.934 235 K CA -0.569 55.646 56.287 -0.121 0.000 0.810 235 K CB 2.416 34.641 32.500 -0.459 0.000 1.315 235 K HN 0.124 nan 8.250 nan 0.000 0.433 236 A N 2.654 125.463 122.820 -0.018 0.000 2.407 236 A HA 0.375 4.696 4.320 0.001 0.000 0.248 236 A C -1.419 176.240 177.584 0.125 0.000 1.082 236 A CA 0.039 52.132 52.037 0.093 0.000 0.785 236 A CB 0.118 19.139 19.000 0.035 0.000 1.020 236 A HN 0.668 nan 8.150 nan 0.000 0.489 237 Y N 0.434 120.813 120.300 0.132 0.000 2.441 237 Y HA 0.465 5.016 4.550 0.001 0.000 0.334 237 Y C -0.344 175.649 175.900 0.154 0.000 1.061 237 Y CA -0.292 57.858 58.100 0.083 0.000 1.032 237 Y CB 1.781 40.203 38.460 -0.062 0.000 1.266 237 Y HN 0.620 nan 8.280 nan 0.000 0.441 238 T N 5.678 119.778 114.554 -0.756 0.000 2.767 238 T HA 0.645 4.996 4.350 0.001 0.000 0.288 238 T C -0.117 174.186 174.700 -0.663 0.000 0.963 238 T CA -0.208 61.593 62.100 -0.499 0.000 1.019 238 T CB 0.723 69.403 68.868 -0.313 0.000 0.923 238 T HN 0.812 nan 8.240 nan 0.000 0.468 239 A N 2.728 125.453 122.820 -0.158 0.000 2.488 239 A HA 0.369 4.690 4.320 0.001 0.000 0.249 239 A C 1.430 179.024 177.584 0.018 0.000 1.083 239 A CA -0.451 51.625 52.037 0.064 0.000 0.768 239 A CB -0.016 19.087 19.000 0.173 0.000 1.017 239 A HN 0.949 nan 8.150 nan 0.000 0.496 240 V N -0.318 119.646 119.914 0.082 0.000 3.523 240 V HA 0.289 4.410 4.120 0.001 0.000 0.255 240 V C 0.430 176.555 176.094 0.051 0.000 1.226 240 V CA 0.554 62.882 62.300 0.048 0.000 1.092 240 V CB -0.615 31.238 31.823 0.049 0.000 0.817 240 V HN 0.745 nan 8.190 nan 0.000 0.458 241 E N 0.531 120.777 120.200 0.076 0.000 2.299 241 E HA 0.553 4.903 4.350 0.001 0.000 0.265 241 E C 0.850 177.507 176.600 0.095 0.000 0.911 241 E CA -0.209 56.224 56.400 0.056 0.000 0.789 241 E CB 1.992 31.700 29.700 0.014 0.000 1.246 241 E HN 0.144 nan 8.360 nan 0.000 0.427 242 G N 1.177 110.026 108.800 0.081 0.000 2.535 242 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 242 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 242 G C 0.664 175.640 174.900 0.126 0.000 1.122 242 G CA 0.768 45.924 45.100 0.093 0.000 0.769 242 G HN 0.551 nan 8.290 nan 0.000 0.549 243 D N -0.172 120.325 120.400 0.161 0.000 2.368 243 D HA 0.101 4.742 4.640 0.001 0.000 0.218 243 D C 0.472 176.957 176.300 0.308 0.000 1.112 243 D CA -0.181 53.953 54.000 0.224 0.000 0.834 243 D CB 0.023 41.003 40.800 0.300 0.000 0.953 243 D HN 0.353 nan 8.370 nan 0.000 0.505 244 E N -0.302 120.071 120.200 0.289 0.000 2.227 244 E HA 0.548 4.899 4.350 0.001 0.000 0.268 244 E C -0.764 176.052 176.600 0.359 0.000 0.990 244 E CA -1.150 55.489 56.400 0.399 0.000 0.856 244 E CB 2.677 32.660 29.700 0.471 0.000 1.159 244 E HN -0.162 nan 8.360 nan 0.000 0.401 245 V N 1.749 121.938 119.914 0.458 0.000 2.417 245 V HA 0.206 4.327 4.120 0.001 0.000 0.291 245 V C -0.293 176.105 176.094 0.508 0.000 1.024 245 V CA -0.682 61.844 62.300 0.378 0.000 0.861 245 V CB 1.731 33.728 31.823 0.291 0.000 0.985 245 V HN 0.601 nan 8.190 nan 0.000 0.436 246 S N 5.906 121.803 115.700 0.328 0.000 2.523 246 S HA 0.704 5.175 4.470 0.001 0.000 0.275 246 S C -0.403 174.353 174.600 0.260 0.000 1.281 246 S CA -0.273 58.108 58.200 0.303 0.000 1.050 246 S CB 0.270 63.559 63.200 0.148 0.000 0.937 246 S HN 0.487 nan 8.310 nan 0.000 0.492 247 L N 3.254 124.678 121.223 0.335 0.000 2.434 247 L HA 0.549 4.890 4.340 0.001 0.000 0.260 247 L C -0.892 176.075 176.870 0.161 0.000 0.983 247 L CA -0.740 54.197 54.840 0.162 0.000 0.820 247 L CB 1.530 43.566 42.059 -0.038 0.000 1.361 247 L HN 0.409 nan 8.230 nan 0.000 0.410 248 L N 1.179 122.449 121.223 0.077 0.000 2.379 248 L HA 0.343 4.683 4.340 0.001 0.000 0.269 248 L C 0.557 177.456 176.870 0.049 0.000 1.084 248 L CA -0.404 54.471 54.840 0.059 0.000 0.802 248 L CB 1.254 43.332 42.059 0.031 0.000 1.175 248 L HN 0.614 nan 8.230 nan 0.000 0.448 249 E N 1.014 121.239 120.200 0.042 0.000 2.480 249 E HA 0.128 4.479 4.350 0.001 0.000 0.258 249 E C 0.807 177.416 176.600 0.016 0.000 0.984 249 E CA 1.019 57.437 56.400 0.030 0.000 0.930 249 E CB 0.285 29.992 29.700 0.012 0.000 0.936 249 E HN 0.778 nan 8.360 nan 0.000 0.466 250 G N 4.072 112.879 108.800 0.012 0.000 2.307 250 G HA2 -0.238 3.723 3.960 0.001 0.000 0.210 250 G HA3 -0.238 3.723 3.960 0.001 0.000 0.210 250 G C -0.108 174.791 174.900 -0.002 0.000 1.005 250 G CA -0.064 45.039 45.100 0.005 0.000 0.634 250 G HN 0.603 nan 8.290 nan 0.000 0.496 251 E N 1.338 121.533 120.200 -0.009 0.000 2.414 251 E HA 0.476 4.827 4.350 0.001 0.000 0.263 251 E C 0.556 177.136 176.600 -0.032 0.000 1.000 251 E CA 0.339 56.725 56.400 -0.022 0.000 0.914 251 E CB 1.094 30.774 29.700 -0.032 0.000 0.948 251 E HN 0.678 nan 8.360 nan 0.000 0.444 252 A N 2.881 125.690 122.820 -0.019 0.000 2.310 252 A HA 0.548 4.868 4.320 0.001 0.000 0.299 252 A C -0.124 177.452 177.584 -0.014 0.000 1.147 252 A CA -0.580 51.454 52.037 -0.005 0.000 0.818 252 A CB 0.701 19.706 19.000 0.008 0.000 1.096 252 A HN 0.426 nan 8.150 nan 0.000 0.495 253 V N -0.489 119.427 119.914 0.003 0.000 3.182 253 V HA 0.746 4.867 4.120 0.001 0.000 0.308 253 V C -0.823 175.303 176.094 0.053 0.000 1.240 253 V CA -0.939 61.358 62.300 -0.005 0.000 1.063 253 V CB 1.751 33.527 31.823 -0.077 0.000 1.076 253 V HN 0.849 nan 8.190 nan 0.000 0.446 254 E N 0.629 120.854 120.200 0.041 0.000 2.165 254 E HA 0.599 4.950 4.350 0.001 0.000 0.266 254 E C -1.255 175.361 176.600 0.027 0.000 0.889 254 E CA -0.749 55.691 56.400 0.067 0.000 0.756 254 E CB 2.322 32.056 29.700 0.056 0.000 1.131 254 E HN 0.610 nan 8.360 nan 0.000 0.411 255 V N 5.116 125.038 119.914 0.014 0.000 2.530 255 V HA 0.097 4.218 4.120 0.001 0.000 0.282 255 V C 1.053 177.078 176.094 -0.114 0.000 1.048 255 V CA 0.343 62.579 62.300 -0.107 0.000 0.997 255 V CB 0.638 32.252 31.823 -0.349 0.000 0.987 255 V HN 0.703 nan 8.190 nan 0.000 0.477 256 I N 0.883 121.372 120.570 -0.134 0.000 4.403 256 I HA 0.436 4.606 4.170 0.001 0.000 0.331 256 I C 0.573 176.565 176.117 -0.209 0.000 1.327 256 I CA 0.158 61.360 61.300 -0.164 0.000 1.175 256 I CB 0.413 38.361 38.000 -0.086 0.000 1.165 256 I HN 0.631 nan 8.210 nan 0.000 0.413 257 H N 2.349 121.215 119.070 -0.340 0.000 3.277 257 H HA 0.381 4.938 4.556 0.001 0.000 0.329 257 H C -0.844 174.170 175.328 -0.523 0.000 1.034 257 H CA -0.678 55.164 56.048 -0.343 0.000 1.530 257 H CB 1.263 30.913 29.762 -0.187 0.000 1.837 257 H HN 0.073 nan 8.280 nan 0.000 0.493 258 K N 5.912 125.896 120.400 -0.694 0.000 3.006 258 K HA 0.153 4.474 4.320 0.001 0.000 0.262 258 K C 0.003 176.210 176.600 -0.656 0.000 1.289 258 K CA -0.275 55.128 56.287 -1.473 0.000 1.245 258 K CB 0.055 31.733 32.500 -1.370 0.000 1.614 258 K HN 0.390 nan 8.250 nan 0.000 0.322 259 L N 1.031 122.007 121.223 -0.411 0.000 2.529 259 L HA -0.100 4.241 4.340 0.001 0.000 0.287 259 L C 1.464 178.411 176.870 0.128 0.000 1.241 259 L CA 0.099 54.847 54.840 -0.154 0.000 0.857 259 L CB 0.304 42.315 42.059 -0.080 0.000 1.113 259 L HN 0.408 nan 8.230 nan 0.000 0.504 260 L N 1.586 122.859 121.223 0.083 0.000 2.610 260 L HA -0.084 4.257 4.340 0.001 0.000 0.232 260 L C 1.137 178.084 176.870 0.129 0.000 1.149 260 L CA 0.213 55.128 54.840 0.125 0.000 0.872 260 L CB -0.511 41.600 42.059 0.086 0.000 0.992 260 L HN 0.783 nan 8.230 nan 0.000 0.447 261 D N -1.094 119.389 120.400 0.139 0.000 2.328 261 D HA 0.077 4.718 4.640 0.001 0.000 0.221 261 D C 1.483 177.884 176.300 0.168 0.000 1.072 261 D CA 0.598 54.683 54.000 0.141 0.000 0.850 261 D CB 0.301 41.175 40.800 0.125 0.000 0.922 261 D HN 0.157 nan 8.370 nan 0.000 0.516 262 G N -0.616 108.252 108.800 0.114 0.000 2.225 262 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 262 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 262 G C -0.384 174.300 174.900 -0.361 0.000 0.988 262 G CA -0.061 44.948 45.100 -0.153 0.000 0.625 262 G HN 0.257 nan 8.290 nan 0.000 0.527 263 W N 0.982 122.240 121.300 -0.070 0.000 2.322 263 W HA 0.722 5.383 4.660 0.001 0.000 0.321 263 W C -0.260 176.455 176.519 0.325 0.000 0.991 263 W CA -1.480 55.853 57.345 -0.020 0.000 1.448 263 W CB 0.313 29.681 29.460 -0.153 0.000 1.239 263 W HN 0.100 nan 8.180 nan 0.000 0.399 264 W N 2.304 123.671 121.300 0.112 0.000 2.237 264 W HA 0.445 5.106 4.660 0.002 0.000 0.335 264 W C -0.162 176.399 176.519 0.069 0.000 1.230 264 W CA -1.627 55.750 57.345 0.053 0.000 1.253 264 W CB 0.243 29.650 29.460 -0.089 0.000 1.129 264 W HN -0.249 nan 8.180 nan 0.000 0.590 265 V N 5.590 125.549 119.914 0.075 0.000 2.461 265 V HA 0.309 4.430 4.120 0.001 0.000 0.275 265 V C 0.427 176.458 176.094 -0.105 0.000 1.047 265 V CA -0.680 61.477 62.300 -0.237 0.000 0.955 265 V CB 0.254 31.691 31.823 -0.644 0.000 0.988 265 V HN 0.374 nan 8.190 nan 0.000 0.471 266 I N 2.603 123.134 120.570 -0.065 0.000 2.957 266 I HA 0.758 4.929 4.170 0.001 0.000 0.310 266 I C -0.534 175.566 176.117 -0.027 0.000 1.063 266 I CA -1.223 60.060 61.300 -0.028 0.000 1.033 266 I CB 2.271 40.266 38.000 -0.009 0.000 1.230 266 I HN 0.601 nan 8.210 nan 0.000 0.447 267 R N 3.424 123.922 120.500 -0.003 0.000 2.494 267 R HA 0.556 4.897 4.340 0.001 0.000 0.305 267 R C -1.376 174.930 176.300 0.010 0.000 0.959 267 R CA -0.711 55.399 56.100 0.017 0.000 0.864 267 R CB 1.618 31.944 30.300 0.043 0.000 1.159 267 R HN 0.852 nan 8.270 nan 0.000 0.446 268 K N 4.483 124.891 120.400 0.012 0.000 2.565 268 K HA 0.213 4.534 4.320 0.001 0.000 0.249 268 K C -0.932 175.677 176.600 0.016 0.000 0.958 268 K CA -0.495 55.796 56.287 0.007 0.000 0.806 268 K CB 0.918 33.417 32.500 -0.003 0.000 1.194 268 K HN 0.840 nan 8.250 nan 0.000 0.434 269 D N 1.853 122.261 120.400 0.014 0.000 4.089 269 D HA -0.219 4.422 4.640 0.001 0.000 0.141 269 D C -0.390 175.921 176.300 0.018 0.000 0.858 269 D CA 1.426 55.435 54.000 0.015 0.000 1.094 269 D CB -0.413 40.397 40.800 0.017 0.000 0.550 269 D HN 0.810 nan 8.370 nan 0.000 0.562 270 D N 0.601 121.012 120.400 0.019 0.000 2.599 270 D HA 0.262 4.902 4.640 0.001 0.000 0.249 270 D C 0.210 176.526 176.300 0.025 0.000 1.313 270 D CA 0.202 54.213 54.000 0.019 0.000 0.815 270 D CB 1.390 42.196 40.800 0.010 0.000 1.077 270 D HN 0.247 nan 8.370 nan 0.000 0.492 271 V N -1.306 118.626 119.914 0.030 0.000 3.001 271 V HA 0.826 4.947 4.120 0.001 0.000 0.314 271 V C 0.005 176.120 176.094 0.036 0.000 1.099 271 V CA -0.626 61.696 62.300 0.037 0.000 0.989 271 V CB 1.806 33.652 31.823 0.039 0.000 1.040 271 V HN 0.049 nan 8.190 nan 0.000 0.434 272 T N -0.519 114.057 114.554 0.036 0.000 2.932 272 T HA 0.985 5.336 4.350 0.001 0.000 0.289 272 T C 0.042 174.724 174.700 -0.030 0.000 1.039 272 T CA -0.166 61.933 62.100 -0.001 0.000 1.024 272 T CB 1.491 70.361 68.868 0.003 0.000 1.090 272 T HN 2.010 nan 8.240 nan 0.000 0.496 273 G N -0.052 108.694 108.800 -0.090 0.000 2.506 273 G HA2 0.513 4.474 3.960 0.001 0.000 0.292 273 G HA3 0.513 4.474 3.960 0.001 0.000 0.292 273 G C -2.036 172.805 174.900 -0.098 0.000 1.425 273 G CA -1.035 44.018 45.100 -0.077 0.000 0.788 273 G HN 0.689 nan 8.290 nan 0.000 0.490 274 Y N -0.807 119.617 120.300 0.206 0.000 2.307 274 Y HA 0.730 5.280 4.550 0.001 0.000 0.324 274 Y C -0.142 176.023 175.900 0.442 0.000 1.238 274 Y CA -0.073 58.209 58.100 0.303 0.000 1.280 274 Y CB 1.729 40.396 38.460 0.344 0.000 1.248 274 Y HN 0.503 nan 8.280 nan 0.000 0.508 275 F N 2.421 122.564 119.950 0.322 0.000 2.650 275 F HA 0.458 4.986 4.527 0.002 0.000 0.310 275 F C -2.932 172.548 175.800 -0.532 0.000 1.112 275 F CA -2.796 55.175 58.000 -0.049 0.000 0.986 275 F CB 1.919 40.910 39.000 -0.016 0.000 1.285 275 F HN 0.193 nan 8.300 nan 0.000 0.440 276 P HA 0.095 nan 4.420 nan 0.000 0.267 276 P C 0.201 176.862 177.300 -1.065 0.000 1.209 276 P CA 0.315 62.381 63.100 -1.724 0.000 0.763 276 P CB 1.012 31.380 31.700 -2.219 0.000 0.816 277 S N 3.363 118.361 115.700 -1.170 0.000 2.419 277 S HA -0.192 4.279 4.470 0.001 0.000 0.233 277 S C 1.655 175.714 174.600 -0.903 0.000 1.016 277 S CA 1.101 58.444 58.200 -1.429 0.000 0.974 277 S CB -0.953 60.759 63.200 -2.480 0.000 0.786 277 S HN 0.325 nan 8.310 nan 0.000 0.492 278 M N 0.051 119.148 119.600 -0.838 0.000 2.358 278 M HA 0.015 4.496 4.480 0.001 0.000 0.264 278 M C 0.905 177.069 176.300 -0.226 0.000 1.064 278 M CA 1.333 56.301 55.300 -0.553 0.000 1.093 278 M CB -0.430 31.784 32.600 -0.643 0.000 1.401 278 M HN 0.440 nan 8.290 nan 0.000 0.440 279 Y N -0.334 119.797 120.300 -0.282 0.000 2.571 279 Y HA 0.370 4.920 4.550 0.001 0.000 0.275 279 Y C 0.072 176.038 175.900 0.110 0.000 1.179 279 Y CA -0.841 57.215 58.100 -0.073 0.000 1.242 279 Y CB 0.278 38.673 38.460 -0.108 0.000 1.126 279 Y HN 0.067 nan 8.280 nan 0.000 0.524 280 L N 0.693 122.011 121.223 0.158 0.000 2.341 280 L HA 0.529 4.870 4.340 0.001 0.000 0.267 280 L C -0.609 176.414 176.870 0.255 0.000 1.009 280 L CA -0.827 54.141 54.840 0.214 0.000 0.819 280 L CB 2.350 44.508 42.059 0.165 0.000 1.323 280 L HN -0.001 nan 8.230 nan 0.000 0.425 281 Q N 1.484 121.460 119.800 0.294 0.000 2.345 281 Q HA 0.374 4.714 4.340 0.001 0.000 0.275 281 Q C -1.361 174.546 176.000 -0.155 0.000 1.063 281 Q CA -0.914 54.964 55.803 0.125 0.000 0.819 281 Q CB 2.547 31.305 28.738 0.033 0.000 1.356 281 Q HN 0.452 nan 8.270 nan 0.000 0.418 282 K N 1.177 121.227 120.400 -0.584 0.000 2.527 282 K HA 0.031 4.352 4.320 0.001 0.000 0.278 282 K C -0.003 176.400 176.600 -0.328 0.000 0.981 282 K CA 0.212 56.007 56.287 -0.820 0.000 1.009 282 K CB 0.600 32.744 32.500 -0.593 0.000 0.895 282 K HN 0.473 nan 8.250 nan 0.000 0.493 283 S N 1.042 116.594 115.700 -0.247 0.000 2.558 283 S HA 0.196 4.667 4.470 0.001 0.000 0.288 283 S C 1.108 175.654 174.600 -0.089 0.000 1.318 283 S CA 0.868 59.003 58.200 -0.108 0.000 1.056 283 S CB 0.054 63.218 63.200 -0.061 0.000 0.853 283 S HN 0.842 nan 8.310 nan 0.000 0.505 284 G N 2.981 111.748 108.800 -0.056 0.000 2.143 284 G HA2 -0.169 3.791 3.960 0.001 0.000 0.248 284 G HA3 -0.169 3.791 3.960 0.001 0.000 0.248 284 G C 0.080 174.954 174.900 -0.044 0.000 0.991 284 G CA 0.330 45.404 45.100 -0.043 0.000 0.689 284 G HN 0.671 nan 8.290 nan 0.000 0.522 285 Q N -0.327 119.443 119.800 -0.052 0.000 2.427 285 Q HA 0.439 4.779 4.340 0.001 0.000 0.232 285 Q C -0.553 175.430 176.000 -0.029 0.000 1.018 285 Q CA -0.702 55.075 55.803 -0.043 0.000 0.965 285 Q CB 0.669 29.373 28.738 -0.056 0.000 1.232 285 Q HN 0.247 nan 8.270 nan 0.000 0.510 286 D N 0.593 120.980 120.400 -0.022 0.000 2.365 286 D HA 0.089 4.730 4.640 0.001 0.000 0.237 286 D C 0.803 177.096 176.300 -0.013 0.000 1.190 286 D CA -0.072 53.918 54.000 -0.016 0.000 0.867 286 D CB 0.835 41.628 40.800 -0.013 0.000 1.050 286 D HN 0.166 nan 8.370 nan 0.000 0.491 287 V N 3.539 123.447 119.914 -0.010 0.000 2.332 287 V HA -0.234 3.887 4.120 0.001 0.000 0.248 287 V C 2.486 178.577 176.094 -0.005 0.000 1.055 287 V CA 1.977 64.275 62.300 -0.005 0.000 1.038 287 V CB -0.623 31.198 31.823 -0.003 0.000 0.651 287 V HN 0.635 nan 8.190 nan 0.000 0.450 288 S N -1.122 114.573 115.700 -0.008 0.000 2.383 288 S HA -0.262 4.209 4.470 0.001 0.000 0.229 288 S C 2.049 176.643 174.600 -0.010 0.000 1.030 288 S CA 1.572 59.766 58.200 -0.010 0.000 1.002 288 S CB -0.210 62.983 63.200 -0.010 0.000 0.829 288 S HN 0.609 nan 8.310 nan 0.000 0.467 289 Q N 0.563 120.357 119.800 -0.010 0.000 2.079 289 Q HA 0.056 4.397 4.340 0.001 0.000 0.200 289 Q C 2.534 178.528 176.000 -0.010 0.000 0.974 289 Q CA 1.408 57.205 55.803 -0.010 0.000 0.840 289 Q CB -0.876 27.856 28.738 -0.009 0.000 0.898 289 Q HN 0.658 nan 8.270 nan 0.000 0.430 290 A N 1.097 123.914 122.820 -0.005 0.000 1.933 290 A HA -0.221 4.099 4.320 0.001 0.000 0.218 290 A C 2.077 179.659 177.584 -0.003 0.000 1.175 290 A CA 1.464 53.501 52.037 -0.000 0.000 0.628 290 A CB -0.456 18.553 19.000 0.015 0.000 0.814 290 A HN 0.392 nan 8.150 nan 0.000 0.444 291 Q N -0.707 119.090 119.800 -0.005 0.000 2.167 291 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 291 Q C 2.222 178.211 176.000 -0.019 0.000 0.970 291 Q CA 1.500 57.298 55.803 -0.010 0.000 0.855 291 Q CB -0.213 28.516 28.738 -0.015 0.000 0.911 291 Q HN 0.866 nan 8.270 nan 0.000 0.438 292 R N 0.332 120.820 120.500 -0.021 0.000 2.236 292 R HA -0.062 4.278 4.340 0.001 0.000 0.208 292 R C 1.454 177.732 176.300 -0.036 0.000 1.036 292 R CA 0.895 56.980 56.100 -0.026 0.000 1.001 292 R CB -0.027 30.260 30.300 -0.022 0.000 0.896 292 R HN 0.252 nan 8.270 nan 0.000 0.464 293 Q N 0.817 120.594 119.800 -0.038 0.000 2.472 293 Q HA 0.150 4.491 4.340 0.001 0.000 0.208 293 Q C 0.111 176.064 176.000 -0.079 0.000 0.958 293 Q CA 0.340 56.109 55.803 -0.056 0.000 0.932 293 Q CB 0.199 28.909 28.738 -0.048 0.000 1.007 293 Q HN 0.410 nan 8.270 nan 0.000 0.508 294 I N 1.537 122.072 120.570 -0.059 0.000 2.347 294 I HA 0.018 4.189 4.170 0.001 0.000 0.294 294 I C 0.723 176.796 176.117 -0.074 0.000 1.090 294 I CA 0.370 61.634 61.300 -0.059 0.000 1.314 294 I CB 0.630 38.632 38.000 0.003 0.000 1.423 294 I HN -0.048 nan 8.210 nan 0.000 0.503 295 K N 6.740 127.069 120.400 -0.118 0.000 2.413 295 K HA 0.258 4.578 4.320 0.001 0.000 0.204 295 K C -0.125 176.405 176.600 -0.115 0.000 1.041 295 K CA -0.141 56.076 56.287 -0.117 0.000 1.082 295 K CB 0.613 33.027 32.500 -0.145 0.000 0.871 295 K HN 0.628 nan 8.250 nan 0.000 0.535 296 R N -1.705 118.729 120.500 -0.110 0.000 2.728 296 R HA 0.370 4.711 4.340 0.001 0.000 0.274 296 R C -0.356 175.911 176.300 -0.056 0.000 1.030 296 R CA -1.085 54.965 56.100 -0.084 0.000 0.876 296 R CB 0.147 30.378 30.300 -0.114 0.000 1.259 296 R HN -0.014 nan 8.270 nan 0.000 0.468 297 G N 0.111 108.897 108.800 -0.024 0.000 2.667 297 G HA2 0.418 4.379 3.960 0.001 0.000 0.250 297 G HA3 0.418 4.379 3.960 0.001 0.000 0.250 297 G C -0.034 174.822 174.900 -0.074 0.000 1.212 297 G CA -0.265 44.849 45.100 0.024 0.000 0.874 297 G HN 0.748 nan 8.290 nan 0.000 0.561 298 A N 1.280 124.027 122.820 -0.122 0.000 2.531 298 A HA 0.450 4.771 4.320 0.001 0.000 0.236 298 A C -1.324 176.200 177.584 -0.100 0.000 1.062 298 A CA -0.613 51.205 52.037 -0.366 0.000 0.760 298 A CB -0.256 18.378 19.000 -0.610 0.000 0.995 298 A HN 0.587 nan 8.150 nan 0.000 0.501 299 P HA 0.216 nan 4.420 nan 0.000 0.271 299 P C -2.657 174.772 177.300 0.215 0.000 1.218 299 P CA -1.044 62.081 63.100 0.041 0.000 0.780 299 P CB -0.042 31.680 31.700 0.036 0.000 0.901 300 P HA 0.152 nan 4.420 nan 0.000 0.269 300 P C -0.010 177.315 177.300 0.041 0.000 1.215 300 P CA 0.112 63.245 63.100 0.056 0.000 0.780 300 P CB 0.949 32.648 31.700 -0.002 0.000 0.898 301 R N 0.942 121.350 120.500 -0.153 0.000 2.549 301 R HA 0.279 4.619 4.340 0.001 0.000 0.267 301 R C 1.798 178.046 176.300 -0.087 0.000 1.045 301 R CA -0.665 55.221 56.100 -0.357 0.000 1.115 301 R CB 0.765 30.602 30.300 -0.771 0.000 1.121 301 R HN 0.488 nan 8.270 nan 0.000 0.543 302 R N 0.708 121.134 120.500 -0.123 0.000 2.115 302 R HA -0.114 4.226 4.340 0.001 0.000 0.230 302 R C 1.721 177.922 176.300 -0.165 0.000 1.111 302 R CA 1.891 57.927 56.100 -0.108 0.000 0.976 302 R CB -0.037 30.206 30.300 -0.095 0.000 0.870 302 R HN 0.731 nan 8.270 nan 0.000 0.445 303 S N -0.263 115.322 115.700 -0.192 0.000 2.469 303 S HA -0.123 4.348 4.470 0.001 0.000 0.238 303 S C 1.784 176.301 174.600 -0.139 0.000 0.998 303 S CA 1.156 59.256 58.200 -0.167 0.000 0.957 303 S CB -0.138 62.944 63.200 -0.198 0.000 0.764 303 S HN 0.436 nan 8.310 nan 0.000 0.514 304 S N 0.696 116.319 115.700 -0.128 0.000 2.603 304 S HA 0.276 4.747 4.470 0.001 0.000 0.220 304 S C 0.466 175.024 174.600 -0.070 0.000 0.967 304 S CA -0.549 57.609 58.200 -0.071 0.000 0.920 304 S CB -0.772 62.418 63.200 -0.016 0.000 0.773 304 S HN 0.560 nan 8.310 nan 0.000 0.529 305 I N 2.283 122.763 120.570 -0.150 0.000 2.371 305 I HA 0.327 4.498 4.170 0.001 0.000 0.290 305 I C 1.619 177.641 176.117 -0.159 0.000 1.028 305 I CA -0.601 60.572 61.300 -0.212 0.000 1.345 305 I CB 1.079 38.849 38.000 -0.383 0.000 1.407 305 I HN 0.134 nan 8.210 nan 0.000 0.501 306 R N 4.557 124.982 120.500 -0.126 0.000 2.066 306 R HA 0.017 4.357 4.340 0.001 0.000 0.232 306 R C 0.014 176.237 176.300 -0.128 0.000 1.131 306 R CA 1.268 57.309 56.100 -0.099 0.000 0.955 306 R CB 0.254 30.515 30.300 -0.064 0.000 0.851 306 R HN 0.642 nan 8.270 nan 0.000 0.432 307 N N -0.082 118.508 118.700 -0.183 0.000 2.581 307 N HA 0.203 4.944 4.740 0.001 0.000 0.279 307 N C -1.622 173.600 175.510 -0.481 0.000 1.124 307 N CA -0.178 52.709 53.050 -0.270 0.000 0.833 307 N CB 2.007 40.361 38.487 -0.221 0.000 1.338 307 N HN 0.209 nan 8.380 nan 0.000 0.533 308 A N 1.724 124.300 122.820 -0.407 0.000 2.351 308 A HA 0.430 4.751 4.320 0.001 0.000 0.257 308 A C -0.453 176.841 177.584 -0.483 0.000 1.087 308 A CA -0.081 51.714 52.037 -0.403 0.000 0.798 308 A CB 0.401 19.248 19.000 -0.254 0.000 1.033 308 A HN 0.566 nan 8.150 nan 0.000 0.488 309 H N 0.919 119.942 119.070 -0.078 0.000 2.708 309 H HA 0.461 5.018 4.556 0.001 0.000 0.320 309 H C -0.525 174.771 175.328 -0.053 0.000 0.991 309 H CA -0.134 55.880 56.048 -0.056 0.000 1.243 309 H CB 1.556 31.288 29.762 -0.050 0.000 1.446 309 H HN 0.612 nan 8.280 nan 0.000 0.502 310 S N 2.178 117.911 115.700 0.056 0.000 2.621 310 S HA 0.348 4.818 4.470 0.001 0.000 0.302 310 S C 1.366 175.932 174.600 -0.056 0.000 1.093 310 S CA -0.805 57.397 58.200 0.003 0.000 1.017 310 S CB 0.700 63.920 63.200 0.032 0.000 1.077 310 S HN 0.642 nan 8.310 nan 0.000 0.517 311 I N 0.370 120.820 120.570 -0.200 0.000 3.793 311 I HA 0.379 4.550 4.170 0.001 0.000 0.315 311 I C -0.060 175.863 176.117 -0.323 0.000 1.275 311 I CA -0.079 61.054 61.300 -0.278 0.000 1.214 311 I CB -0.147 37.645 38.000 -0.347 0.000 1.018 311 I HN 0.428 nan 8.210 nan 0.000 0.439 312 H N 1.973 121.050 119.070 0.013 0.000 2.459 312 H HA 0.366 4.923 4.556 0.001 0.000 0.332 312 H C -0.001 175.332 175.328 0.009 0.000 1.094 312 H CA -0.426 55.628 56.048 0.010 0.000 1.224 312 H CB 1.848 31.616 29.762 0.010 0.000 1.449 312 H HN 0.271 nan 8.280 nan 0.000 0.484 313 Q N 1.608 121.482 119.800 0.124 0.000 2.245 313 Q HA 0.037 4.378 4.340 0.001 0.000 0.201 313 Q C 0.227 176.266 176.000 0.065 0.000 0.955 313 Q CA 0.596 56.442 55.803 0.071 0.000 0.870 313 Q CB 0.427 29.194 28.738 0.048 0.000 0.945 313 Q HN 0.372 nan 8.270 nan 0.000 0.461 314 R N 1.097 121.641 120.500 0.073 0.000 2.490 314 R HA 0.183 4.524 4.340 0.001 0.000 0.280 314 R C -0.248 176.074 176.300 0.035 0.000 1.077 314 R CA -0.155 55.967 56.100 0.036 0.000 1.065 314 R CB 0.903 31.208 30.300 0.009 0.000 1.003 314 R HN -0.011 nan 8.270 nan 0.000 0.470 315 S N 2.251 117.963 115.700 0.020 0.000 2.601 315 S HA 0.211 4.682 4.470 0.001 0.000 0.271 315 S C -0.110 174.494 174.600 0.007 0.000 1.305 315 S CA -0.964 57.247 58.200 0.018 0.000 1.022 315 S CB 1.007 64.216 63.200 0.015 0.000 0.940 315 S HN 0.527 nan 8.310 nan 0.000 0.525 316 R N 1.171 121.676 120.500 0.009 0.000 2.643 316 R HA 0.273 4.614 4.340 0.001 0.000 0.270 316 R C -0.860 175.452 176.300 0.020 0.000 1.061 316 R CA -0.028 56.075 56.100 0.005 0.000 1.107 316 R CB 0.001 30.308 30.300 0.012 0.000 0.999 316 R HN 0.423 nan 8.270 nan 0.000 0.460 317 K N 1.741 122.154 120.400 0.021 0.000 2.297 317 K HA 0.255 4.576 4.320 0.001 0.000 0.286 317 K C -0.423 176.216 176.600 0.064 0.000 1.053 317 K CA -0.545 55.761 56.287 0.032 0.000 0.940 317 K CB 0.923 33.435 32.500 0.020 0.000 1.019 317 K HN 0.486 nan 8.250 nan 0.000 0.475 318 R N 3.716 124.262 120.500 0.076 0.000 2.542 318 R HA 0.195 4.535 4.340 0.001 0.000 0.284 318 R C -1.374 174.989 176.300 0.104 0.000 1.167 318 R CA -0.363 55.820 56.100 0.138 0.000 1.000 318 R CB 0.483 30.893 30.300 0.183 0.000 1.229 318 R HN 0.521 nan 8.270 nan 0.000 0.416 319 L N 3.268 124.494 121.223 0.005 0.000 2.543 319 L HA 0.158 4.499 4.340 0.001 0.000 0.285 319 L C 0.790 177.700 176.870 0.067 0.000 1.236 319 L CA 0.210 54.969 54.840 -0.135 0.000 0.871 319 L CB 0.390 42.085 42.059 -0.606 0.000 1.121 319 L HN 0.885 nan 8.230 nan 0.000 0.501 320 S N 1.555 117.296 115.700 0.069 0.000 2.600 320 S HA 0.075 4.545 4.470 0.001 0.000 0.265 320 S C 0.769 175.512 174.600 0.238 0.000 1.325 320 S CA -0.745 57.550 58.200 0.158 0.000 1.002 320 S CB 1.236 64.493 63.200 0.095 0.000 0.921 320 S HN 0.589 nan 8.310 nan 0.000 0.554 321 Q N 0.681 120.624 119.800 0.239 0.000 2.170 321 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 321 Q C 1.593 177.696 176.000 0.170 0.000 0.976 321 Q CA 1.891 57.825 55.803 0.218 0.000 0.858 321 Q CB -0.803 28.009 28.738 0.123 0.000 0.907 321 Q HN 0.951 nan 8.270 nan 0.000 0.433 322 D N 0.004 120.473 120.400 0.116 0.000 2.117 322 D HA -0.093 4.547 4.640 0.001 0.000 0.197 322 D C 1.713 178.049 176.300 0.060 0.000 0.987 322 D CA 1.382 55.428 54.000 0.076 0.000 0.829 322 D CB 0.070 40.901 40.800 0.052 0.000 0.961 322 D HN 0.232 nan 8.370 nan 0.000 0.460 323 A N -0.750 122.094 122.820 0.040 0.000 1.902 323 A HA -0.164 4.156 4.320 0.001 0.000 0.217 323 A C 2.087 179.659 177.584 -0.020 0.000 1.181 323 A CA 1.171 53.192 52.037 -0.025 0.000 0.623 323 A CB -1.231 17.715 19.000 -0.089 0.000 0.818 323 A HN 0.422 nan 8.150 nan 0.000 0.443 324 Y N -0.510 119.823 120.300 0.056 0.000 2.165 324 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 324 Y C 2.720 178.652 175.900 0.053 0.000 1.155 324 Y CA 2.039 60.200 58.100 0.101 0.000 1.164 324 Y CB -0.152 38.365 38.460 0.095 0.000 0.978 324 Y HN 0.293 nan 8.280 nan 0.000 0.513 325 R N 0.610 121.224 120.500 0.191 0.000 2.073 325 R HA -0.180 4.160 4.340 0.001 0.000 0.234 325 R C 2.256 178.573 176.300 0.027 0.000 1.134 325 R CA 1.646 57.804 56.100 0.098 0.000 0.952 325 R CB -0.184 30.159 30.300 0.072 0.000 0.850 325 R HN 0.261 nan 8.270 nan 0.000 0.433 326 R N 0.011 120.513 120.500 0.003 0.000 2.127 326 R HA -0.099 4.242 4.340 0.001 0.000 0.238 326 R C 1.884 178.133 176.300 -0.086 0.000 1.134 326 R CA 1.645 57.721 56.100 -0.041 0.000 0.975 326 R CB -0.260 30.022 30.300 -0.030 0.000 0.865 326 R HN 0.336 nan 8.270 nan 0.000 0.447 327 N N -0.254 118.367 118.700 -0.131 0.000 2.207 327 N HA -0.106 4.635 4.740 0.001 0.000 0.182 327 N C 1.693 177.027 175.510 -0.294 0.000 1.020 327 N CA 1.206 54.090 53.050 -0.278 0.000 0.858 327 N CB -0.447 37.547 38.487 -0.823 0.000 0.991 327 N HN 0.029 nan 8.380 nan 0.000 0.427 328 S N 0.659 116.270 115.700 -0.148 0.000 2.368 328 S HA -0.100 4.371 4.470 0.001 0.000 0.225 328 S C 1.994 176.596 174.600 0.004 0.000 1.030 328 S CA 1.580 59.820 58.200 0.067 0.000 0.999 328 S CB -0.377 62.927 63.200 0.173 0.000 0.844 328 S HN 0.198 nan 8.310 nan 0.000 0.459 329 V N -0.513 119.370 119.914 -0.051 0.000 2.759 329 V HA 0.111 4.232 4.120 0.001 0.000 0.256 329 V C 2.237 178.229 176.094 -0.170 0.000 1.080 329 V CA 1.507 63.761 62.300 -0.077 0.000 1.101 329 V CB -0.879 30.901 31.823 -0.070 0.000 0.698 329 V HN 0.344 nan 8.190 nan 0.000 0.477 330 R N -0.769 119.543 120.500 -0.312 0.000 2.175 330 R HA 0.350 4.691 4.340 0.001 0.000 0.202 330 R C 0.475 176.302 176.300 -0.789 0.000 1.018 330 R CA 0.498 56.208 56.100 -0.650 0.000 1.029 330 R CB 0.112 29.766 30.300 -1.076 0.000 0.959 330 R HN 0.569 nan 8.270 nan 0.000 0.480 331 F N 1.521 121.431 119.950 -0.068 0.000 2.550 331 F HA 0.334 4.861 4.527 0.001 0.000 0.312 331 F C -0.111 175.729 175.800 0.067 0.000 1.256 331 F CA -0.617 57.379 58.000 -0.008 0.000 1.182 331 F CB 0.317 39.297 39.000 -0.032 0.000 1.383 331 F HN -0.198 nan 8.300 nan 0.000 0.541 332 L N 0.000 121.295 121.223 0.120 0.000 2.949 332 L HA 0.000 4.341 4.340 0.001 0.000 0.249 332 L CA 0.000 54.902 54.840 0.103 0.000 0.813 332 L CB 0.000 42.088 42.059 0.049 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502