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 2p9s_1_B DATA FIRST_RESID 153 DATA SEQUENCE TGVVVDSGDG VTHICPVYEG FSLPHLTRRL DIAGRDITRY LIKLLLLRGY DATA SEQUENCE AFNHSADFET VRMIKEKLCY VGYNIEQEQK LALETTVLVE SYTLPDGRII DATA SEQUENCE KVGGERFEAP EALFQPHLIN VEGVGVAELL FNTIQAADID TRSEFYKHIV DATA SEQUENCE LSGGSTMYPG LPSRLERELK QLYLERVLKG DVEKLSKFKI RIEDPPR 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 153 T HA 0.000 nan 4.350 nan 0.000 0.228 153 T C 0.000 174.877 174.700 0.295 0.000 1.109 153 T CA 0.000 62.187 62.100 0.146 0.000 1.349 153 T CB 0.000 68.928 68.868 0.100 0.000 0.612 154 G N 0.038 109.036 108.800 0.330 0.000 2.735 154 G HA2 0.723 4.684 3.960 0.002 0.000 0.301 154 G HA3 0.723 4.684 3.960 0.002 0.000 0.301 154 G C -0.609 174.460 174.900 0.280 0.000 1.279 154 G CA -0.653 44.731 45.100 0.473 0.000 1.019 154 G HN 0.552 nan 8.290 nan 0.000 0.497 155 V N -0.032 119.958 119.914 0.126 0.000 2.509 155 V HA 0.404 4.525 4.120 0.002 0.000 0.284 155 V C -0.027 176.081 176.094 0.024 0.000 1.047 155 V CA -0.507 61.741 62.300 -0.087 0.000 0.952 155 V CB 1.348 33.035 31.823 -0.227 0.000 0.988 155 V HN 0.415 nan 8.190 nan 0.000 0.469 156 V N 5.260 125.179 119.914 0.008 0.000 2.398 156 V HA 0.357 4.478 4.120 0.002 0.000 0.286 156 V C -0.081 176.033 176.094 0.035 0.000 1.026 156 V CA -0.555 61.768 62.300 0.038 0.000 0.868 156 V CB 1.905 33.754 31.823 0.043 0.000 0.982 156 V HN 0.607 nan 8.190 nan 0.000 0.443 157 V N 4.434 124.376 119.914 0.047 0.000 2.259 157 V HA 0.299 4.421 4.120 0.002 0.000 0.267 157 V C -0.039 176.084 176.094 0.049 0.000 1.051 157 V CA -0.296 62.032 62.300 0.047 0.000 0.830 157 V CB 0.956 32.808 31.823 0.048 0.000 1.080 157 V HN 0.884 nan 8.190 nan 0.000 0.467 158 D N 3.368 123.804 120.400 0.060 0.000 2.392 158 D HA 0.260 4.901 4.640 0.002 0.000 0.228 158 D C -0.593 175.729 176.300 0.037 0.000 1.074 158 D CA 0.089 54.123 54.000 0.056 0.000 0.838 158 D CB 1.847 42.692 40.800 0.074 0.000 1.067 158 D HN 0.443 nan 8.370 nan 0.000 0.511 159 S N 2.699 118.409 115.700 0.015 0.000 2.640 159 S HA 0.666 5.137 4.470 0.002 0.000 0.320 159 S C 0.217 174.814 174.600 -0.005 0.000 1.097 159 S CA -0.528 57.667 58.200 -0.009 0.000 1.092 159 S CB 0.980 64.178 63.200 -0.002 0.000 0.988 159 S HN 0.546 nan 8.310 nan 0.000 0.470 160 G N 2.329 111.120 108.800 -0.015 0.000 3.227 160 G HA2 0.221 4.182 3.960 0.002 0.000 0.171 160 G HA3 0.221 4.182 3.960 0.002 0.000 0.171 160 G C 0.419 175.318 174.900 -0.002 0.000 1.463 160 G CA 0.033 45.129 45.100 -0.007 0.000 1.016 160 G HN 0.618 nan 8.290 nan 0.000 0.594 161 D N -0.616 119.787 120.400 0.005 0.000 2.197 161 D HA 0.023 4.664 4.640 0.002 0.000 0.212 161 D C 2.442 178.753 176.300 0.019 0.000 0.963 161 D CA 1.287 55.302 54.000 0.025 0.000 0.864 161 D CB -0.250 40.571 40.800 0.035 0.000 1.009 161 D HN 0.331 nan 8.370 nan 0.000 0.479 162 G N 0.579 109.377 108.800 -0.003 0.000 2.404 162 G HA2 0.091 4.052 3.960 0.002 0.000 0.213 162 G HA3 0.091 4.052 3.960 0.002 0.000 0.213 162 G C 0.686 175.553 174.900 -0.054 0.000 1.189 162 G CA 0.819 45.908 45.100 -0.019 0.000 0.796 162 G HN 0.262 nan 8.290 nan 0.000 0.532 163 V N -1.096 118.754 119.914 -0.106 0.000 3.188 163 V HA 0.643 4.765 4.120 0.002 0.000 0.305 163 V C -1.234 174.700 176.094 -0.267 0.000 1.232 163 V CA -0.657 61.528 62.300 -0.193 0.000 1.043 163 V CB 2.183 33.844 31.823 -0.270 0.000 1.068 163 V HN 0.135 nan 8.190 nan 0.000 0.439 164 T N 3.236 117.630 114.554 -0.266 0.000 2.794 164 T HA 0.642 4.993 4.350 0.002 0.000 0.280 164 T C -1.032 173.524 174.700 -0.239 0.000 0.987 164 T CA -0.015 61.965 62.100 -0.199 0.000 0.993 164 T CB 0.501 69.304 68.868 -0.107 0.000 0.939 164 T HN 0.781 nan 8.240 nan 0.000 0.449 165 H N 1.128 120.192 119.070 -0.011 0.000 2.690 165 H HA 0.563 5.120 4.556 0.002 0.000 0.368 165 H C -0.512 174.806 175.328 -0.015 0.000 1.150 165 H CA -0.937 55.103 56.048 -0.013 0.000 1.174 165 H CB 1.742 31.499 29.762 -0.008 0.000 1.684 165 H HN 0.390 nan 8.280 nan 0.000 0.538 166 I N 3.238 123.883 120.570 0.124 0.000 2.437 166 I HA 0.202 4.373 4.170 0.002 0.000 0.279 166 I C -0.754 175.359 176.117 -0.008 0.000 1.028 166 I CA -0.431 60.892 61.300 0.040 0.000 1.142 166 I CB 0.700 38.713 38.000 0.021 0.000 1.266 166 I HN 0.543 nan 8.210 nan 0.000 0.461 167 C N 7.111 126.395 119.300 -0.027 0.000 2.271 167 C HA 0.434 4.895 4.460 0.002 0.000 0.323 167 C C -2.473 172.450 174.990 -0.113 0.000 1.245 167 C CA -1.741 57.238 59.018 -0.064 0.000 1.548 167 C CB 0.665 28.378 27.740 -0.044 0.000 2.214 167 C HN 0.420 nan 8.230 nan 0.000 0.477 168 P HA 0.394 nan 4.420 nan 0.000 0.287 168 P C -0.666 176.584 177.300 -0.083 0.000 1.281 168 P CA -0.022 62.851 63.100 -0.378 0.000 0.781 168 P CB 0.950 32.330 31.700 -0.534 0.000 0.903 169 V N 5.017 124.981 119.914 0.084 0.000 2.555 169 V HA 0.360 4.481 4.120 0.002 0.000 0.302 169 V C -0.976 175.407 176.094 0.482 0.000 1.038 169 V CA -0.609 61.832 62.300 0.235 0.000 0.887 169 V CB 1.653 33.568 31.823 0.153 0.000 0.991 169 V HN 0.385 nan 8.190 nan 0.000 0.434 170 Y N 3.019 123.439 120.300 0.200 0.000 2.328 170 Y HA 0.525 5.076 4.550 0.002 0.000 0.336 170 Y C 0.697 176.619 175.900 0.037 0.000 0.960 170 Y CA -0.588 57.583 58.100 0.119 0.000 1.134 170 Y CB 1.281 39.796 38.460 0.091 0.000 1.166 170 Y HN 0.994 nan 8.280 nan 0.000 0.464 171 E N 2.695 122.748 120.200 -0.244 0.000 2.499 171 E HA -0.187 4.164 4.350 0.002 0.000 0.247 171 E C 1.135 177.629 176.600 -0.176 0.000 1.257 171 E CA 1.952 58.153 56.400 -0.332 0.000 0.717 171 E CB -1.926 27.381 29.700 -0.655 0.000 1.264 171 E HN 1.889 nan 8.360 nan 0.000 0.407 172 G N -4.298 104.463 108.800 -0.064 0.000 3.768 172 G HA2 0.514 4.475 3.960 0.002 0.000 0.214 172 G HA3 0.514 4.475 3.960 0.002 0.000 0.214 172 G C 0.470 175.373 174.900 0.005 0.000 1.058 172 G CA 0.860 45.940 45.100 -0.033 0.000 0.890 172 G HN 1.952 nan 8.290 nan 0.000 0.393 173 F N 1.637 121.603 119.950 0.026 0.000 2.603 173 F HA 0.872 5.400 4.527 0.002 0.000 0.317 173 F C 0.543 176.387 175.800 0.073 0.000 1.066 173 F CA -0.453 57.571 58.000 0.040 0.000 0.941 173 F CB 1.246 40.261 39.000 0.026 0.000 1.291 173 F HN 0.917 nan 8.300 nan 0.000 0.472 174 S N 1.156 116.887 115.700 0.051 0.000 2.565 174 S HA 0.657 5.128 4.470 0.002 0.000 0.274 174 S C -0.555 174.073 174.600 0.047 0.000 1.309 174 S CA -0.297 57.931 58.200 0.048 0.000 1.043 174 S CB 0.345 63.551 63.200 0.011 0.000 0.939 174 S HN 1.046 nan 8.310 nan 0.000 0.504 175 L N 3.137 124.392 121.223 0.053 0.000 2.288 175 L HA 0.336 4.678 4.340 0.002 0.000 0.283 175 L C -1.913 174.962 176.870 0.008 0.000 1.072 175 L CA -2.115 52.752 54.840 0.046 0.000 0.862 175 L CB 0.365 42.467 42.059 0.072 0.000 1.245 175 L HN 0.448 nan 8.230 nan 0.000 0.432 176 P HA -0.210 nan 4.420 nan 0.000 0.218 176 P C 0.877 178.166 177.300 -0.019 0.000 1.152 176 P CA 1.756 64.844 63.100 -0.019 0.000 0.857 176 P CB -0.042 31.649 31.700 -0.015 0.000 0.787 177 H N -2.562 116.504 119.070 -0.007 0.000 2.690 177 H HA 0.566 5.123 4.556 0.002 0.000 0.365 177 H C 1.731 177.049 175.328 -0.016 0.000 1.142 177 H CA 0.074 56.117 56.048 -0.009 0.000 1.417 177 H CB -0.368 29.393 29.762 -0.001 0.000 1.446 177 H HN 0.242 nan 8.280 nan 0.000 0.599 178 L N 0.085 121.295 121.223 -0.021 0.000 3.271 178 L HA -0.236 4.105 4.340 0.002 0.000 0.385 178 L C 1.619 178.464 176.870 -0.041 0.000 0.696 178 L CA 2.364 57.184 54.840 -0.033 0.000 3.118 178 L CB -2.957 39.079 42.059 -0.038 0.000 0.639 178 L HN 1.318 nan 8.230 nan 0.000 0.752 179 T N 2.603 117.130 114.554 -0.045 0.000 2.934 179 T HA 0.477 4.828 4.350 0.002 0.000 0.321 179 T C 0.639 175.322 174.700 -0.027 0.000 1.080 179 T CA 0.767 62.836 62.100 -0.052 0.000 1.132 179 T CB 0.376 69.202 68.868 -0.071 0.000 1.039 179 T HN 0.846 nan 8.240 nan 0.000 0.543 180 R N 0.767 121.265 120.500 -0.003 0.000 2.922 180 R HA 0.906 5.247 4.340 0.002 0.000 0.256 180 R C -0.251 176.118 176.300 0.116 0.000 1.138 180 R CA -0.881 55.239 56.100 0.034 0.000 0.995 180 R CB 1.188 31.502 30.300 0.023 0.000 1.226 180 R HN 0.637 nan 8.270 nan 0.000 0.481 181 R N 0.498 121.067 120.500 0.114 0.000 2.535 181 R HA 0.569 4.910 4.340 0.002 0.000 0.274 181 R C -1.413 174.906 176.300 0.032 0.000 1.090 181 R CA -0.634 55.558 56.100 0.154 0.000 0.930 181 R CB 0.985 31.426 30.300 0.234 0.000 1.223 181 R HN 0.570 nan 8.270 nan 0.000 0.441 182 L N 2.370 123.577 121.223 -0.027 0.000 2.296 182 L HA 0.434 4.775 4.340 0.002 0.000 0.286 182 L C -0.449 176.377 176.870 -0.074 0.000 1.023 182 L CA -0.939 53.872 54.840 -0.049 0.000 0.812 182 L CB 2.228 44.248 42.059 -0.064 0.000 1.223 182 L HN 0.825 nan 8.230 nan 0.000 0.421 183 D N 5.728 126.095 120.400 -0.055 0.000 3.032 183 D HA 0.154 4.795 4.640 0.002 0.000 0.241 183 D C -0.365 175.900 176.300 -0.057 0.000 1.196 183 D CA 0.367 54.334 54.000 -0.055 0.000 0.927 183 D CB 0.257 41.035 40.800 -0.037 0.000 1.129 183 D HN 0.133 nan 8.370 nan 0.000 0.458 184 I N -0.292 120.238 120.570 -0.067 0.000 2.608 184 I HA 0.449 4.620 4.170 0.002 0.000 0.280 184 I C -1.407 174.678 176.117 -0.053 0.000 1.186 184 I CA -0.591 60.674 61.300 -0.059 0.000 1.081 184 I CB 1.043 38.995 38.000 -0.079 0.000 1.272 184 I HN -0.010 nan 8.210 nan 0.000 0.460 185 A N 4.748 127.555 122.820 -0.023 0.000 2.985 185 A HA 0.851 5.172 4.320 0.002 0.000 0.248 185 A C 1.194 178.809 177.584 0.052 0.000 1.195 185 A CA -0.089 51.947 52.037 -0.002 0.000 0.798 185 A CB -0.259 18.724 19.000 -0.028 0.000 1.376 185 A HN 0.949 nan 8.150 nan 0.000 0.574 186 G N -0.923 107.915 108.800 0.063 0.000 2.529 186 G HA2 -0.160 3.801 3.960 0.002 0.000 0.219 186 G HA3 -0.160 3.801 3.960 0.002 0.000 0.219 186 G C 1.646 176.614 174.900 0.113 0.000 1.177 186 G CA 3.246 48.401 45.100 0.092 0.000 0.773 186 G HN 1.310 nan 8.290 nan 0.000 0.573 187 R N 0.844 121.425 120.500 0.135 0.000 2.083 187 R HA -0.094 4.247 4.340 0.002 0.000 0.237 187 R C 2.223 178.669 176.300 0.244 0.000 1.137 187 R CA 2.166 58.416 56.100 0.251 0.000 0.951 187 R CB -1.588 28.846 30.300 0.223 0.000 0.851 187 R HN 0.536 nan 8.270 nan 0.000 0.434 188 D N 0.418 120.905 120.400 0.144 0.000 2.158 188 D HA -0.119 4.522 4.640 0.002 0.000 0.197 188 D C 1.963 178.344 176.300 0.135 0.000 0.995 188 D CA 1.723 55.791 54.000 0.114 0.000 0.846 188 D CB -0.084 40.740 40.800 0.040 0.000 0.941 188 D HN 0.549 nan 8.370 nan 0.000 0.456 189 I N 1.009 121.652 120.570 0.122 0.000 2.233 189 I HA -0.199 3.972 4.170 0.002 0.000 0.243 189 I C 2.509 178.671 176.117 0.075 0.000 1.093 189 I CA 0.905 62.281 61.300 0.127 0.000 1.380 189 I CB -0.475 37.593 38.000 0.113 0.000 1.067 189 I HN -0.073 nan 8.210 nan 0.000 0.413 190 T N 0.477 115.035 114.554 0.006 0.000 2.665 190 T HA -0.271 4.080 4.350 0.002 0.000 0.268 190 T C 2.027 176.623 174.700 -0.174 0.000 1.035 190 T CA 1.672 63.647 62.100 -0.209 0.000 1.151 190 T CB -0.353 68.231 68.868 -0.473 0.000 0.862 190 T HN 0.289 nan 8.240 nan 0.000 0.438 191 R N -0.585 119.979 120.500 0.106 0.000 2.115 191 R HA -0.101 4.240 4.340 0.002 0.000 0.230 191 R C 2.302 178.765 176.300 0.272 0.000 1.111 191 R CA 1.031 57.320 56.100 0.314 0.000 0.976 191 R CB -0.342 30.221 30.300 0.438 0.000 0.870 191 R HN 0.410 nan 8.270 nan 0.000 0.445 192 Y N 0.767 121.096 120.300 0.049 0.000 2.293 192 Y HA -0.144 4.407 4.550 0.002 0.000 0.291 192 Y C 1.698 177.578 175.900 -0.033 0.000 1.137 192 Y CA 0.866 58.976 58.100 0.017 0.000 1.202 192 Y CB -0.348 38.102 38.460 -0.015 0.000 0.990 192 Y HN 0.117 nan 8.280 nan 0.000 0.537 193 L N 0.319 121.459 121.223 -0.138 0.000 2.017 193 L HA -0.172 4.169 4.340 0.002 0.000 0.208 193 L C 2.279 179.008 176.870 -0.235 0.000 1.073 193 L CA 1.695 56.358 54.840 -0.295 0.000 0.745 193 L CB -0.941 40.943 42.059 -0.293 0.000 0.894 193 L HN 0.255 nan 8.230 nan 0.000 0.432 194 I N -0.343 120.114 120.570 -0.189 0.000 2.194 194 I HA -0.372 3.799 4.170 0.002 0.000 0.246 194 I C 2.599 178.698 176.117 -0.030 0.000 1.093 194 I CA 1.811 63.001 61.300 -0.184 0.000 1.355 194 I CB -0.480 37.355 38.000 -0.274 0.000 1.046 194 I HN 0.366 nan 8.210 nan 0.000 0.413 195 K N 1.433 121.882 120.400 0.082 0.000 2.026 195 K HA -0.179 4.142 4.320 0.002 0.000 0.208 195 K C 2.186 178.811 176.600 0.042 0.000 1.048 195 K CA 1.424 57.799 56.287 0.146 0.000 0.929 195 K CB -0.094 32.568 32.500 0.269 0.000 0.713 195 K HN 0.272 nan 8.250 nan 0.000 0.439 196 L N 0.970 122.136 121.223 -0.095 0.000 2.083 196 L HA -0.158 4.183 4.340 0.002 0.000 0.209 196 L C 2.327 179.169 176.870 -0.048 0.000 1.083 196 L CA 0.846 55.598 54.840 -0.148 0.000 0.752 196 L CB -0.269 41.574 42.059 -0.360 0.000 0.899 196 L HN 0.236 nan 8.230 nan 0.000 0.433 197 L N -0.511 120.715 121.223 0.004 0.000 2.376 197 L HA -0.156 4.185 4.340 0.002 0.000 0.219 197 L C 2.796 179.815 176.870 0.249 0.000 1.133 197 L CA 0.543 55.494 54.840 0.186 0.000 0.816 197 L CB -0.611 41.593 42.059 0.243 0.000 0.933 197 L HN 0.308 nan 8.230 nan 0.000 0.449 198 L N -1.194 120.119 121.223 0.151 0.000 2.095 198 L HA -0.022 4.319 4.340 0.002 0.000 0.204 198 L C 2.248 179.130 176.870 0.020 0.000 1.080 198 L CA 1.369 56.264 54.840 0.093 0.000 0.759 198 L CB -1.256 40.857 42.059 0.090 0.000 0.914 198 L HN 0.190 nan 8.230 nan 0.000 0.439 199 L N -1.008 120.227 121.223 0.021 0.000 2.549 199 L HA -0.114 4.227 4.340 0.002 0.000 0.230 199 L C 2.713 179.558 176.870 -0.043 0.000 1.162 199 L CA 0.632 55.468 54.840 -0.007 0.000 0.834 199 L CB -0.390 41.670 42.059 0.002 0.000 0.947 199 L HN 0.477 nan 8.230 nan 0.000 0.452 200 R N -0.376 120.092 120.500 -0.053 0.000 2.334 200 R HA 0.151 4.492 4.340 0.002 0.000 0.212 200 R C 1.177 177.270 176.300 -0.345 0.000 0.897 200 R CA 0.777 56.804 56.100 -0.121 0.000 1.056 200 R CB 0.782 31.078 30.300 -0.007 0.000 1.046 200 R HN 0.401 nan 8.270 nan 0.000 0.513 201 G N 0.320 108.914 108.800 -0.343 0.000 2.175 201 G HA2 -0.216 3.745 3.960 0.002 0.000 0.182 201 G HA3 -0.216 3.745 3.960 0.002 0.000 0.182 201 G C -0.573 173.972 174.900 -0.592 0.000 1.003 201 G CA -0.560 44.264 45.100 -0.461 0.000 0.666 201 G HN 0.170 nan 8.290 nan 0.000 0.506 202 Y N 0.640 120.866 120.300 -0.123 0.000 2.341 202 Y HA 0.658 5.209 4.550 0.002 0.000 0.337 202 Y C 0.739 176.384 175.900 -0.425 0.000 1.014 202 Y CA -0.838 57.069 58.100 -0.322 0.000 1.111 202 Y CB 1.918 40.174 38.460 -0.340 0.000 1.194 202 Y HN 0.364 nan 8.280 nan 0.000 0.462 203 A N 4.817 127.431 122.820 -0.344 0.000 3.037 203 A HA 0.374 4.695 4.320 0.002 0.000 0.272 203 A C -1.078 176.319 177.584 -0.312 0.000 1.723 203 A CA -0.147 51.737 52.037 -0.255 0.000 1.413 203 A CB -1.479 17.427 19.000 -0.157 0.000 1.112 203 A HN 0.494 nan 8.150 nan 0.000 0.606 204 F N 0.935 120.883 119.950 -0.004 0.000 2.391 204 F HA 0.286 4.814 4.527 0.001 0.000 0.359 204 F C 0.574 176.317 175.800 -0.095 0.000 1.122 204 F CA -1.037 56.929 58.000 -0.057 0.000 1.120 204 F CB 1.054 39.991 39.000 -0.105 0.000 1.142 204 F HN 0.546 nan 8.300 nan 0.000 0.483 205 N N 2.434 121.224 118.700 0.149 0.000 2.444 205 N HA 0.069 4.810 4.740 0.002 0.000 0.271 205 N C 1.272 176.840 175.510 0.097 0.000 1.069 205 N CA -0.049 53.064 53.050 0.106 0.000 0.965 205 N CB 0.480 39.033 38.487 0.110 0.000 1.092 205 N HN 0.492 nan 8.380 nan 0.000 0.476 206 H N 1.600 120.766 119.070 0.161 0.000 2.390 206 H HA -0.108 4.449 4.556 0.002 0.000 0.298 206 H C 0.968 176.418 175.328 0.203 0.000 1.106 206 H CA 1.796 57.962 56.048 0.197 0.000 1.297 206 H CB 0.271 30.123 29.762 0.150 0.000 1.375 206 H HN 0.528 nan 8.280 nan 0.000 0.509 207 S N -0.221 115.616 115.700 0.227 0.000 2.439 207 S HA 0.125 4.596 4.470 0.002 0.000 0.224 207 S C 2.270 176.949 174.600 0.132 0.000 1.029 207 S CA 0.464 58.746 58.200 0.136 0.000 0.946 207 S CB 0.301 63.548 63.200 0.078 0.000 0.797 207 S HN 0.476 nan 8.310 nan 0.000 0.504 208 A N 1.311 124.210 122.820 0.131 0.000 2.081 208 A HA 0.095 4.416 4.320 0.002 0.000 0.214 208 A C 1.076 178.734 177.584 0.125 0.000 1.158 208 A CA 0.668 52.772 52.037 0.112 0.000 0.724 208 A CB 0.060 19.116 19.000 0.093 0.000 0.826 208 A HN 0.305 nan 8.150 nan 0.000 0.463 209 D N -1.846 118.640 120.400 0.143 0.000 2.479 209 D HA 0.133 4.774 4.640 0.002 0.000 0.218 209 D C 0.827 177.145 176.300 0.030 0.000 1.177 209 D CA -0.277 53.785 54.000 0.103 0.000 0.830 209 D CB 0.005 40.909 40.800 0.174 0.000 1.014 209 D HN 0.307 nan 8.370 nan 0.000 0.503 210 F N 2.704 122.637 119.950 -0.028 0.000 2.065 210 F HA -0.233 4.295 4.527 0.001 0.000 0.298 210 F C 2.243 178.006 175.800 -0.062 0.000 1.112 210 F CA 1.600 59.573 58.000 -0.044 0.000 1.212 210 F CB 0.306 39.307 39.000 0.001 0.000 0.975 210 F HN -0.183 nan 8.300 nan 0.000 0.476 211 E N -0.482 119.781 120.200 0.106 0.000 2.118 211 E HA -0.166 4.185 4.350 0.002 0.000 0.195 211 E C 2.246 178.800 176.600 -0.076 0.000 0.992 211 E CA 1.728 58.142 56.400 0.024 0.000 0.804 211 E CB -0.932 28.810 29.700 0.070 0.000 0.741 211 E HN 0.399 nan 8.360 nan 0.000 0.458 212 T N 1.005 115.507 114.554 -0.087 0.000 2.701 212 T HA -0.081 4.270 4.350 0.002 0.000 0.263 212 T C 2.144 176.656 174.700 -0.313 0.000 1.040 212 T CA 1.325 63.350 62.100 -0.124 0.000 1.147 212 T CB -0.222 68.613 68.868 -0.055 0.000 0.865 212 T HN -0.014 nan 8.240 nan 0.000 0.426 213 V N 1.630 121.269 119.914 -0.459 0.000 2.490 213 V HA -0.136 3.985 4.120 0.002 0.000 0.250 213 V C 2.549 178.354 176.094 -0.481 0.000 1.061 213 V CA 1.557 63.492 62.300 -0.608 0.000 1.064 213 V CB -0.692 30.709 31.823 -0.703 0.000 0.670 213 V HN 0.365 nan 8.190 nan 0.000 0.461 214 R N -0.089 120.153 120.500 -0.430 0.000 2.091 214 R HA -0.165 4.176 4.340 0.002 0.000 0.238 214 R C 2.256 178.436 176.300 -0.201 0.000 1.136 214 R CA 1.875 57.787 56.100 -0.313 0.000 0.959 214 R CB -0.221 29.929 30.300 -0.250 0.000 0.856 214 R HN 0.426 nan 8.270 nan 0.000 0.437 215 M N -0.063 119.432 119.600 -0.175 0.000 2.254 215 M HA -0.091 4.390 4.480 0.002 0.000 0.265 215 M C 2.097 178.315 176.300 -0.137 0.000 1.066 215 M CA 1.270 56.520 55.300 -0.084 0.000 1.123 215 M CB -0.024 32.588 32.600 0.019 0.000 1.388 215 M HN 0.187 nan 8.290 nan 0.000 0.425 216 I N 0.141 120.471 120.570 -0.400 0.000 2.202 216 I HA -0.309 3.862 4.170 0.002 0.000 0.242 216 I C 2.594 178.553 176.117 -0.262 0.000 1.091 216 I CA 1.309 62.255 61.300 -0.590 0.000 1.368 216 I CB -0.508 37.010 38.000 -0.802 0.000 1.058 216 I HN 0.307 nan 8.210 nan 0.000 0.410 217 K N 1.401 121.662 120.400 -0.232 0.000 2.009 217 K HA -0.254 4.067 4.320 0.002 0.000 0.210 217 K C 1.960 178.565 176.600 0.009 0.000 1.049 217 K CA 1.946 58.172 56.287 -0.102 0.000 0.929 217 K CB -0.112 32.328 32.500 -0.099 0.000 0.714 217 K HN 0.300 nan 8.250 nan 0.000 0.440 218 E N 0.106 120.291 120.200 -0.025 0.000 2.153 218 E HA -0.189 4.162 4.350 0.002 0.000 0.194 218 E C 1.985 178.602 176.600 0.027 0.000 0.988 218 E CA 1.169 57.561 56.400 -0.014 0.000 0.811 218 E CB 0.103 29.779 29.700 -0.039 0.000 0.746 218 E HN 0.274 nan 8.360 nan 0.000 0.466 219 K N -0.121 120.307 120.400 0.047 0.000 2.262 219 K HA -0.051 4.270 4.320 0.002 0.000 0.200 219 K C 1.252 177.917 176.600 0.107 0.000 1.049 219 K CA 0.523 56.863 56.287 0.088 0.000 0.979 219 K CB 0.394 32.986 32.500 0.154 0.000 0.773 219 K HN 0.011 nan 8.250 nan 0.000 0.474 220 L N 0.190 121.469 121.223 0.094 0.000 2.717 220 L HA 0.228 4.569 4.340 0.002 0.000 0.239 220 L C 0.158 177.120 176.870 0.153 0.000 1.086 220 L CA 0.203 55.113 54.840 0.117 0.000 0.897 220 L CB 0.229 42.326 42.059 0.064 0.000 1.214 220 L HN 0.076 nan 8.230 nan 0.000 0.508 221 C N 0.651 120.026 119.300 0.124 0.000 2.605 221 C HA 0.450 4.911 4.460 0.002 0.000 0.404 221 C C 0.103 175.275 174.990 0.303 0.000 1.284 221 C CA -0.381 58.695 59.018 0.097 0.000 2.199 221 C CB -0.815 26.971 27.740 0.076 0.000 2.647 221 C HN 0.476 nan 8.230 nan 0.000 0.604 222 Y N -0.980 119.404 120.300 0.140 0.000 2.670 222 Y HA 0.690 5.241 4.550 0.002 0.000 0.334 222 Y C -1.128 174.817 175.900 0.075 0.000 1.185 222 Y CA -1.363 56.843 58.100 0.177 0.000 1.053 222 Y CB 0.431 38.986 38.460 0.159 0.000 1.298 222 Y HN 0.253 nan 8.280 nan 0.000 0.459 223 V N 2.714 122.851 119.914 0.371 0.000 2.406 223 V HA 0.555 4.676 4.120 0.002 0.000 0.272 223 V C 0.815 177.092 176.094 0.304 0.000 1.043 223 V CA 0.012 62.444 62.300 0.219 0.000 0.915 223 V CB 0.749 32.710 31.823 0.230 0.000 0.988 223 V HN 1.036 nan 8.190 nan 0.000 0.466 224 G N 2.464 111.350 108.800 0.143 0.000 2.544 224 G HA2 0.149 4.110 3.960 0.002 0.000 0.242 224 G HA3 0.149 4.110 3.960 0.002 0.000 0.242 224 G C 0.005 174.904 174.900 -0.003 0.000 1.247 224 G CA 0.106 45.241 45.100 0.058 0.000 0.840 224 G HN 0.725 nan 8.290 nan 0.000 0.578 225 Y N 1.186 121.412 120.300 -0.124 0.000 2.222 225 Y HA 0.184 4.735 4.550 0.002 0.000 0.290 225 Y C 1.066 176.861 175.900 -0.175 0.000 1.123 225 Y CA 0.826 58.839 58.100 -0.146 0.000 1.120 225 Y CB 0.500 38.895 38.460 -0.108 0.000 1.060 225 Y HN 0.474 nan 8.280 nan 0.000 0.508 226 N N 1.336 119.945 118.700 -0.153 0.000 2.564 226 N HA 0.130 4.871 4.740 0.002 0.000 0.248 226 N C 0.654 176.055 175.510 -0.182 0.000 0.986 226 N CA -0.015 52.904 53.050 -0.219 0.000 0.921 226 N CB 0.636 39.056 38.487 -0.112 0.000 1.136 226 N HN 0.305 nan 8.380 nan 0.000 0.509 227 I N 2.300 122.751 120.570 -0.199 0.000 2.151 227 I HA -0.270 3.901 4.170 0.002 0.000 0.243 227 I C 2.153 178.186 176.117 -0.140 0.000 1.080 227 I CA 1.330 62.517 61.300 -0.188 0.000 1.339 227 I CB -0.660 37.285 38.000 -0.092 0.000 1.039 227 I HN 0.707 nan 8.210 nan 0.000 0.409 228 E N 0.506 120.653 120.200 -0.088 0.000 2.118 228 E HA -0.298 4.053 4.350 0.002 0.000 0.195 228 E C 2.200 178.765 176.600 -0.058 0.000 0.992 228 E CA 1.564 57.935 56.400 -0.049 0.000 0.804 228 E CB -0.059 29.618 29.700 -0.039 0.000 0.741 228 E HN 0.558 nan 8.360 nan 0.000 0.458 229 Q N -0.098 119.653 119.800 -0.082 0.000 2.020 229 Q HA -0.177 4.164 4.340 0.002 0.000 0.198 229 Q C 2.064 177.996 176.000 -0.114 0.000 0.974 229 Q CA 1.282 57.042 55.803 -0.071 0.000 0.829 229 Q CB 0.083 28.791 28.738 -0.049 0.000 0.894 229 Q HN 0.225 nan 8.270 nan 0.000 0.433 230 E N 0.588 120.638 120.200 -0.250 0.000 2.130 230 E HA -0.246 4.105 4.350 0.002 0.000 0.196 230 E C 1.909 178.342 176.600 -0.279 0.000 0.998 230 E CA 1.236 57.344 56.400 -0.486 0.000 0.806 230 E CB -0.121 28.820 29.700 -1.266 0.000 0.738 230 E HN 0.477 nan 8.360 nan 0.000 0.459 231 Q N 0.471 120.202 119.800 -0.116 0.000 2.046 231 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 231 Q C 2.121 178.180 176.000 0.100 0.000 0.975 231 Q CA 1.334 57.216 55.803 0.132 0.000 0.836 231 Q CB 0.059 28.857 28.738 0.101 0.000 0.896 231 Q HN 0.150 nan 8.270 nan 0.000 0.428 232 K N 0.158 120.580 120.400 0.038 0.000 2.057 232 K HA -0.135 4.186 4.320 0.002 0.000 0.207 232 K C 2.053 178.683 176.600 0.050 0.000 1.049 232 K CA 0.971 57.280 56.287 0.037 0.000 0.931 232 K CB -0.100 32.408 32.500 0.014 0.000 0.714 232 K HN 0.199 nan 8.250 nan 0.000 0.440 233 L N 0.396 121.649 121.223 0.050 0.000 2.012 233 L HA -0.223 4.118 4.340 0.002 0.000 0.210 233 L C 2.569 179.503 176.870 0.108 0.000 1.073 233 L CA 1.308 56.189 54.840 0.069 0.000 0.748 233 L CB -0.571 41.529 42.059 0.069 0.000 0.891 233 L HN 0.249 nan 8.230 nan 0.000 0.431 234 A N -0.683 122.238 122.820 0.168 0.000 1.930 234 A HA -0.160 4.161 4.320 0.002 0.000 0.217 234 A C 2.058 179.705 177.584 0.104 0.000 1.175 234 A CA 1.417 53.557 52.037 0.172 0.000 0.627 234 A CB -0.368 18.784 19.000 0.254 0.000 0.815 234 A HN 0.299 nan 8.150 nan 0.000 0.443 235 L N -0.821 120.457 121.223 0.091 0.000 2.307 235 L HA 0.091 4.432 4.340 0.002 0.000 0.211 235 L C 2.038 178.936 176.870 0.047 0.000 1.099 235 L CA 1.468 56.344 54.840 0.061 0.000 0.816 235 L CB -0.261 41.833 42.059 0.057 0.000 0.952 235 L HN 0.446 nan 8.230 nan 0.000 0.455 236 E N -1.778 118.450 120.200 0.047 0.000 2.364 236 E HA 0.065 4.416 4.350 0.002 0.000 0.196 236 E C 0.665 177.286 176.600 0.034 0.000 0.990 236 E CA 0.638 57.059 56.400 0.035 0.000 0.886 236 E CB 0.495 30.212 29.700 0.029 0.000 0.866 236 E HN 0.443 nan 8.360 nan 0.000 0.493 237 T N -1.924 112.657 114.554 0.043 0.000 2.742 237 T HA 0.266 4.617 4.350 0.002 0.000 0.282 237 T C 0.589 175.319 174.700 0.050 0.000 1.025 237 T CA -0.283 61.842 62.100 0.041 0.000 1.020 237 T CB 1.759 70.650 68.868 0.038 0.000 1.317 237 T HN -0.063 nan 8.240 nan 0.000 0.538 238 T N -1.139 113.443 114.554 0.046 0.000 3.200 238 T HA 0.213 4.564 4.350 0.002 0.000 0.284 238 T C 1.836 176.570 174.700 0.056 0.000 1.009 238 T CA 0.426 62.557 62.100 0.051 0.000 0.907 238 T CB -0.490 68.403 68.868 0.041 0.000 1.120 238 T HN 0.950 nan 8.240 nan 0.000 0.534 239 V N -0.558 119.390 119.914 0.057 0.000 2.720 239 V HA 0.055 4.176 4.120 0.002 0.000 0.256 239 V C 1.854 177.995 176.094 0.078 0.000 1.082 239 V CA 1.045 63.378 62.300 0.055 0.000 1.101 239 V CB -0.995 30.853 31.823 0.042 0.000 0.693 239 V HN 0.389 nan 8.190 nan 0.000 0.479 240 L N 0.159 121.448 121.223 0.109 0.000 2.446 240 L HA 0.284 4.625 4.340 0.002 0.000 0.219 240 L C 1.103 178.047 176.870 0.123 0.000 1.116 240 L CA 0.495 55.428 54.840 0.156 0.000 0.844 240 L CB -0.273 41.920 42.059 0.222 0.000 0.970 240 L HN 0.208 nan 8.230 nan 0.000 0.457 241 V N 1.115 121.082 119.914 0.089 0.000 2.585 241 V HA 0.096 4.217 4.120 0.002 0.000 0.296 241 V C 0.247 176.382 176.094 0.069 0.000 1.035 241 V CA -0.143 62.200 62.300 0.073 0.000 1.084 241 V CB 0.488 32.348 31.823 0.062 0.000 0.953 241 V HN 0.158 nan 8.190 nan 0.000 0.483 242 E N 2.418 122.660 120.200 0.069 0.000 2.293 242 E HA 0.480 4.831 4.350 0.002 0.000 0.270 242 E C -0.985 175.655 176.600 0.068 0.000 0.879 242 E CA -0.547 55.894 56.400 0.069 0.000 0.756 242 E CB 2.271 32.023 29.700 0.086 0.000 1.208 242 E HN 0.592 nan 8.360 nan 0.000 0.428 243 S N 1.676 117.411 115.700 0.058 0.000 2.480 243 S HA 0.441 4.912 4.470 0.002 0.000 0.286 243 S C -0.787 173.858 174.600 0.075 0.000 1.180 243 S CA -0.564 57.668 58.200 0.054 0.000 1.075 243 S CB 0.575 63.791 63.200 0.025 0.000 0.996 243 S HN 0.424 nan 8.310 nan 0.000 0.487 244 Y N 1.634 121.905 120.300 -0.049 0.000 2.391 244 Y HA 0.413 4.964 4.550 0.001 0.000 0.341 244 Y C -0.297 175.573 175.900 -0.050 0.000 0.965 244 Y CA -0.525 57.545 58.100 -0.051 0.000 1.067 244 Y CB 1.448 39.865 38.460 -0.070 0.000 1.199 244 Y HN 0.559 nan 8.280 nan 0.000 0.450 245 T N 7.023 121.390 114.554 -0.313 0.000 2.767 245 T HA 0.465 4.816 4.350 0.002 0.000 0.288 245 T C -0.108 174.591 174.700 -0.002 0.000 0.963 245 T CA -0.471 61.554 62.100 -0.124 0.000 1.019 245 T CB 0.239 69.006 68.868 -0.167 0.000 0.923 245 T HN 0.479 nan 8.240 nan 0.000 0.468 246 L N 5.356 126.661 121.223 0.136 0.000 2.439 246 L HA 0.310 4.651 4.340 0.002 0.000 0.259 246 L C -0.723 176.208 176.870 0.101 0.000 1.129 246 L CA -2.253 52.702 54.840 0.191 0.000 0.803 246 L CB 0.538 42.702 42.059 0.175 0.000 1.161 246 L HN 0.400 nan 8.230 nan 0.000 0.462 247 P HA -0.200 nan 4.420 nan 0.000 0.221 247 P C 0.283 177.610 177.300 0.044 0.000 1.141 247 P CA 1.337 64.477 63.100 0.066 0.000 0.794 247 P CB -0.034 31.710 31.700 0.073 0.000 0.764 248 D N -2.506 117.922 120.400 0.046 0.000 2.363 248 D HA 0.177 4.818 4.640 0.002 0.000 0.214 248 D C 1.446 177.758 176.300 0.020 0.000 1.093 248 D CA 0.256 54.274 54.000 0.029 0.000 0.837 248 D CB -0.284 40.532 40.800 0.028 0.000 0.948 248 D HN 0.238 nan 8.370 nan 0.000 0.507 249 G N 0.460 109.271 108.800 0.018 0.000 2.284 249 G HA2 -0.300 3.661 3.960 0.002 0.000 0.230 249 G HA3 -0.300 3.661 3.960 0.002 0.000 0.230 249 G C 0.422 175.328 174.900 0.011 0.000 1.021 249 G CA -0.203 44.901 45.100 0.007 0.000 0.619 249 G HN 0.420 nan 8.290 nan 0.000 0.510 250 R N 0.362 120.874 120.500 0.020 0.000 2.570 250 R HA 0.457 4.798 4.340 0.002 0.000 0.277 250 R C 0.081 176.396 176.300 0.026 0.000 1.039 250 R CA 0.305 56.419 56.100 0.023 0.000 1.065 250 R CB 0.403 30.716 30.300 0.022 0.000 0.964 250 R HN 0.348 nan 8.270 nan 0.000 0.428 251 I N 5.642 126.226 120.570 0.024 0.000 2.355 251 I HA 0.265 4.436 4.170 0.002 0.000 0.288 251 I C 0.504 176.625 176.117 0.006 0.000 0.999 251 I CA -0.543 60.768 61.300 0.019 0.000 1.163 251 I CB 1.004 39.013 38.000 0.014 0.000 1.316 251 I HN 0.503 nan 8.210 nan 0.000 0.454 252 I N 3.384 123.908 120.570 -0.076 0.000 2.793 252 I HA 0.561 4.732 4.170 0.002 0.000 0.313 252 I C -0.667 175.374 176.117 -0.126 0.000 0.998 252 I CA -0.803 60.309 61.300 -0.314 0.000 1.140 252 I CB 1.420 38.833 38.000 -0.980 0.000 1.327 252 I HN 0.438 nan 8.210 nan 0.000 0.491 253 K N 3.101 123.475 120.400 -0.044 0.000 2.292 253 K HA 0.659 4.980 4.320 0.002 0.000 0.257 253 K C -1.501 175.135 176.600 0.060 0.000 0.940 253 K CA -0.778 55.543 56.287 0.056 0.000 0.811 253 K CB 2.647 35.217 32.500 0.117 0.000 1.120 253 K HN 0.477 nan 8.250 nan 0.000 0.428 254 V N 2.023 121.954 119.914 0.029 0.000 2.487 254 V HA 0.488 4.609 4.120 0.002 0.000 0.298 254 V C 0.393 176.494 176.094 0.011 0.000 1.028 254 V CA -0.476 61.826 62.300 0.002 0.000 0.860 254 V CB 1.383 33.175 31.823 -0.050 0.000 0.991 254 V HN 1.079 nan 8.190 nan 0.000 0.427 255 G N 2.802 111.593 108.800 -0.016 0.000 2.844 255 G HA2 0.406 4.367 3.960 0.002 0.000 0.204 255 G HA3 0.406 4.367 3.960 0.002 0.000 0.204 255 G C 1.257 176.090 174.900 -0.110 0.000 1.815 255 G CA 0.508 45.606 45.100 -0.004 0.000 0.739 255 G HN 0.867 nan 8.290 nan 0.000 0.807 256 G N 1.366 110.067 108.800 -0.165 0.000 2.517 256 G HA2 -0.175 3.787 3.960 0.002 0.000 0.222 256 G HA3 -0.175 3.787 3.960 0.002 0.000 0.222 256 G C 1.423 175.773 174.900 -0.916 0.000 1.109 256 G CA 1.664 46.453 45.100 -0.519 0.000 0.746 256 G HN 0.562 nan 8.290 nan 0.000 0.576 257 E N 0.955 120.846 120.200 -0.515 0.000 2.409 257 E HA -0.097 4.254 4.350 0.002 0.000 0.198 257 E C 2.206 178.504 176.600 -0.504 0.000 1.024 257 E CA 0.376 56.476 56.400 -0.500 0.000 0.861 257 E CB -0.386 29.120 29.700 -0.322 0.000 0.788 257 E HN 0.454 nan 8.360 nan 0.000 0.521 258 R N 0.266 120.486 120.500 -0.467 0.000 2.115 258 R HA -0.069 4.272 4.340 0.002 0.000 0.230 258 R C 2.125 178.073 176.300 -0.586 0.000 1.111 258 R CA 1.853 57.723 56.100 -0.384 0.000 0.976 258 R CB -0.361 29.831 30.300 -0.181 0.000 0.870 258 R HN 0.404 nan 8.270 nan 0.000 0.445 259 F N -1.371 118.200 119.950 -0.632 0.000 2.694 259 F HA 0.357 4.885 4.527 0.002 0.000 0.292 259 F C 1.547 177.154 175.800 -0.323 0.000 1.121 259 F CA -0.467 57.145 58.000 -0.646 0.000 1.352 259 F CB -0.114 38.495 39.000 -0.651 0.000 1.107 259 F HN -0.227 nan 8.300 nan 0.000 0.597 260 E N 1.637 121.453 120.200 -0.639 0.000 2.077 260 E HA -0.148 4.203 4.350 0.002 0.000 0.193 260 E C 2.455 178.934 176.600 -0.201 0.000 0.989 260 E CA 1.277 57.475 56.400 -0.338 0.000 0.800 260 E CB -0.268 29.131 29.700 -0.502 0.000 0.746 260 E HN 0.510 nan 8.360 nan 0.000 0.452 261 A N 1.524 124.130 122.820 -0.357 0.000 1.865 261 A HA -0.129 4.192 4.320 0.002 0.000 0.217 261 A C -0.304 177.257 177.584 -0.039 0.000 1.191 261 A CA 1.391 53.271 52.037 -0.262 0.000 0.623 261 A CB -1.452 17.366 19.000 -0.304 0.000 0.826 261 A HN 0.155 nan 8.150 nan 0.000 0.444 262 P HA -0.045 nan 4.420 nan 0.000 0.229 262 P C 1.061 178.356 177.300 -0.008 0.000 1.160 262 P CA 1.199 64.140 63.100 -0.266 0.000 0.777 262 P CB 0.096 31.384 31.700 -0.685 0.000 0.814 263 E N 0.634 120.884 120.200 0.084 0.000 2.331 263 E HA -0.161 4.190 4.350 0.002 0.000 0.199 263 E C 1.795 178.487 176.600 0.153 0.000 1.008 263 E CA 1.081 57.594 56.400 0.188 0.000 0.843 263 E CB -1.018 28.782 29.700 0.166 0.000 0.761 263 E HN 0.086 nan 8.360 nan 0.000 0.507 264 A N 0.210 123.083 122.820 0.090 0.000 1.972 264 A HA -0.127 4.194 4.320 0.002 0.000 0.219 264 A C 2.142 179.676 177.584 -0.084 0.000 1.169 264 A CA 1.187 53.199 52.037 -0.041 0.000 0.635 264 A CB -0.590 18.367 19.000 -0.072 0.000 0.810 264 A HN 0.369 nan 8.150 nan 0.000 0.446 265 L N -2.172 118.990 121.223 -0.102 0.000 2.127 265 L HA -0.177 4.164 4.340 0.002 0.000 0.211 265 L C 2.122 178.724 176.870 -0.447 0.000 1.089 265 L CA 1.253 55.913 54.840 -0.299 0.000 0.757 265 L CB -0.403 41.390 42.059 -0.443 0.000 0.899 265 L HN 0.447 nan 8.230 nan 0.000 0.434 266 F N -1.346 118.575 119.950 -0.047 0.000 2.582 266 F HA 0.112 4.640 4.527 0.002 0.000 0.290 266 F C 1.078 176.837 175.800 -0.068 0.000 1.115 266 F CA 0.108 58.083 58.000 -0.043 0.000 1.445 266 F CB 0.297 39.275 39.000 -0.037 0.000 1.126 266 F HN -0.047 nan 8.300 nan 0.000 0.574 267 Q N 0.387 120.200 119.800 0.023 0.000 2.771 267 Q HA 0.202 4.544 4.340 0.002 0.000 0.247 267 Q C -2.135 173.692 176.000 -0.289 0.000 0.986 267 Q CA -1.629 54.078 55.803 -0.161 0.000 0.713 267 Q CB 1.662 30.250 28.738 -0.249 0.000 1.241 267 Q HN -0.003 nan 8.270 nan 0.000 0.488 268 P HA -0.218 nan 4.420 nan 0.000 0.217 268 P C 0.872 178.073 177.300 -0.166 0.000 1.150 268 P CA 1.345 64.350 63.100 -0.159 0.000 0.832 268 P CB 0.119 31.773 31.700 -0.078 0.000 0.787 269 H N -0.786 118.252 119.070 -0.054 0.000 2.492 269 H HA -0.108 4.449 4.556 0.002 0.000 0.296 269 H C 1.642 176.917 175.328 -0.088 0.000 1.095 269 H CA 1.038 57.053 56.048 -0.056 0.000 1.281 269 H CB -1.803 27.943 29.762 -0.027 0.000 1.374 269 H HN 0.097 nan 8.280 nan 0.000 0.545 270 L N 0.357 121.358 121.223 -0.369 0.000 2.127 270 L HA -0.102 4.239 4.340 0.002 0.000 0.211 270 L C 1.821 178.468 176.870 -0.372 0.000 1.089 270 L CA 1.648 56.332 54.840 -0.260 0.000 0.757 270 L CB -0.327 41.525 42.059 -0.346 0.000 0.899 270 L HN 0.547 nan 8.230 nan 0.000 0.434 271 I N -4.204 116.128 120.570 -0.398 0.000 3.816 271 I HA 0.223 4.394 4.170 0.002 0.000 0.334 271 I C 0.334 176.353 176.117 -0.162 0.000 1.551 271 I CA -0.414 60.663 61.300 -0.372 0.000 1.153 271 I CB -0.055 37.704 38.000 -0.401 0.000 1.197 271 I HN 0.146 nan 8.210 nan 0.000 0.439 272 N N 2.004 120.651 118.700 -0.089 0.000 2.667 272 N HA -0.146 4.595 4.740 0.002 0.000 0.263 272 N C -1.164 174.327 175.510 -0.031 0.000 1.038 272 N CA 0.535 53.569 53.050 -0.027 0.000 0.749 272 N CB -0.397 38.076 38.487 -0.023 0.000 0.892 272 N HN 0.386 nan 8.380 nan 0.000 0.546 273 V N 1.429 121.326 119.914 -0.028 0.000 2.709 273 V HA 0.293 4.414 4.120 0.002 0.000 0.308 273 V C 0.188 176.281 176.094 -0.002 0.000 1.062 273 V CA -0.877 61.406 62.300 -0.027 0.000 0.901 273 V CB 2.072 33.865 31.823 -0.051 0.000 1.003 273 V HN 0.175 nan 8.190 nan 0.000 0.425 274 E N 2.286 122.487 120.200 0.002 0.000 2.229 274 E HA 0.682 5.033 4.350 0.002 0.000 0.283 274 E C 0.230 176.836 176.600 0.009 0.000 1.030 274 E CA 0.654 57.062 56.400 0.014 0.000 0.836 274 E CB 1.488 31.193 29.700 0.009 0.000 1.068 274 E HN 0.973 nan 8.360 nan 0.000 0.401 275 G N 1.260 110.072 108.800 0.020 0.000 2.356 275 G HA2 0.186 4.147 3.960 0.002 0.000 0.281 275 G HA3 0.186 4.147 3.960 0.002 0.000 0.281 275 G C -0.175 174.742 174.900 0.030 0.000 1.246 275 G CA -0.018 45.092 45.100 0.015 0.000 0.889 275 G HN 0.428 nan 8.290 nan 0.000 0.486 276 V N -2.707 117.223 119.914 0.026 0.000 3.485 276 V HA 0.672 4.793 4.120 0.002 0.000 0.280 276 V C 1.012 177.131 176.094 0.041 0.000 1.495 276 V CA 0.642 62.970 62.300 0.046 0.000 1.018 276 V CB 0.112 31.971 31.823 0.060 0.000 0.818 276 V HN 2.749 nan 8.190 nan 0.000 0.436 277 G N 0.312 109.112 108.800 0.001 0.000 3.338 277 G HA2 -0.007 3.954 3.960 0.002 0.000 0.686 277 G HA3 -0.007 3.954 3.960 0.002 0.000 0.686 277 G C 0.088 174.951 174.900 -0.062 0.000 1.053 277 G CA 0.092 45.169 45.100 -0.039 0.000 0.852 277 G HN 0.955 nan 8.290 nan 0.000 0.545 278 V N 2.133 121.939 119.914 -0.181 0.000 2.353 278 V HA -0.216 3.905 4.120 0.002 0.000 0.260 278 V C 2.932 178.996 176.094 -0.050 0.000 1.091 278 V CA 4.037 66.242 62.300 -0.157 0.000 1.088 278 V CB -0.799 30.851 31.823 -0.288 0.000 0.672 278 V HN 2.226 nan 8.190 nan 0.000 0.455 279 A N -0.805 122.016 122.820 0.003 0.000 1.832 279 A HA -0.242 4.079 4.320 0.002 0.000 0.214 279 A C 2.219 179.898 177.584 0.158 0.000 1.200 279 A CA 1.756 53.892 52.037 0.164 0.000 0.610 279 A CB -0.824 18.388 19.000 0.354 0.000 0.842 279 A HN 0.697 nan 8.150 nan 0.000 0.444 280 E N -0.462 119.828 120.200 0.150 0.000 2.209 280 E HA -0.179 4.172 4.350 0.002 0.000 0.196 280 E C 1.854 178.573 176.600 0.199 0.000 0.993 280 E CA 1.046 57.555 56.400 0.182 0.000 0.819 280 E CB -0.190 29.593 29.700 0.139 0.000 0.745 280 E HN 0.595 nan 8.360 nan 0.000 0.477 281 L N 0.296 121.592 121.223 0.122 0.000 2.217 281 L HA -0.077 4.264 4.340 0.002 0.000 0.211 281 L C 2.226 179.158 176.870 0.103 0.000 1.107 281 L CA 0.421 55.314 54.840 0.089 0.000 0.783 281 L CB -0.011 42.072 42.059 0.039 0.000 0.919 281 L HN 0.245 nan 8.230 nan 0.000 0.442 282 L N -1.171 120.131 121.223 0.132 0.000 2.156 282 L HA -0.148 4.193 4.340 0.002 0.000 0.208 282 L C 2.050 179.066 176.870 0.243 0.000 1.095 282 L CA 1.519 56.445 54.840 0.145 0.000 0.770 282 L CB -0.551 41.591 42.059 0.139 0.000 0.914 282 L HN 0.283 nan 8.230 nan 0.000 0.439 283 F N 0.469 120.489 119.950 0.117 0.000 2.128 283 F HA -0.125 4.403 4.527 0.002 0.000 0.295 283 F C 2.119 178.013 175.800 0.158 0.000 1.100 283 F CA 1.906 60.011 58.000 0.174 0.000 1.260 283 F CB -0.581 38.498 39.000 0.131 0.000 1.009 283 F HN 0.225 nan 8.300 nan 0.000 0.476 284 N N -1.016 117.696 118.700 0.019 0.000 2.396 284 N HA -0.129 4.612 4.740 0.002 0.000 0.180 284 N C 1.389 176.844 175.510 -0.092 0.000 1.028 284 N CA 1.306 54.282 53.050 -0.123 0.000 0.893 284 N CB -0.129 38.357 38.487 -0.003 0.000 0.967 284 N HN 0.257 nan 8.380 nan 0.000 0.440 285 T N 0.711 115.249 114.554 -0.027 0.000 2.951 285 T HA 0.073 4.424 4.350 0.002 0.000 0.268 285 T C 1.794 176.452 174.700 -0.070 0.000 1.073 285 T CA 0.672 62.746 62.100 -0.043 0.000 1.134 285 T CB 0.133 68.981 68.868 -0.033 0.000 0.884 285 T HN 0.234 nan 8.240 nan 0.000 0.479 286 I N 0.129 120.673 120.570 -0.043 0.000 3.526 286 I HA 0.057 4.228 4.170 0.002 0.000 0.294 286 I C 2.215 178.252 176.117 -0.133 0.000 1.229 286 I CA 0.282 61.555 61.300 -0.045 0.000 1.408 286 I CB -0.092 37.947 38.000 0.064 0.000 1.127 286 I HN -0.009 nan 8.210 nan 0.000 0.439 287 Q N 1.029 120.694 119.800 -0.225 0.000 2.488 287 Q HA 0.031 4.372 4.340 0.002 0.000 0.211 287 Q C 2.029 177.913 176.000 -0.194 0.000 0.967 287 Q CA 1.071 56.697 55.803 -0.296 0.000 0.926 287 Q CB 0.103 28.495 28.738 -0.575 0.000 0.992 287 Q HN 0.541 nan 8.270 nan 0.000 0.506 288 A N 0.150 122.885 122.820 -0.142 0.000 2.014 288 A HA 0.410 4.731 4.320 0.002 0.000 0.210 288 A C 1.248 178.790 177.584 -0.069 0.000 1.188 288 A CA 0.525 52.505 52.037 -0.095 0.000 0.731 288 A CB -0.061 18.893 19.000 -0.077 0.000 0.858 288 A HN 0.264 nan 8.150 nan 0.000 0.464 289 A N 0.739 123.527 122.820 -0.053 0.000 2.409 289 A HA 0.380 4.701 4.320 0.002 0.000 0.246 289 A C -0.357 177.195 177.584 -0.053 0.000 1.099 289 A CA -0.094 51.936 52.037 -0.011 0.000 0.789 289 A CB -0.375 18.689 19.000 0.108 0.000 1.053 289 A HN 0.467 nan 8.150 nan 0.000 0.503 290 D N -0.311 120.042 120.400 -0.077 0.000 2.563 290 D HA 0.011 4.652 4.640 0.002 0.000 0.229 290 D C 0.983 177.201 176.300 -0.136 0.000 1.159 290 D CA 0.210 54.134 54.000 -0.126 0.000 0.869 290 D CB 0.258 40.933 40.800 -0.208 0.000 1.203 290 D HN 0.274 nan 8.370 nan 0.000 0.478 291 I N 1.404 121.905 120.570 -0.114 0.000 3.251 291 I HA -0.086 4.085 4.170 0.002 0.000 0.277 291 I C 1.063 177.112 176.117 -0.113 0.000 1.268 291 I CA 0.833 62.070 61.300 -0.105 0.000 1.449 291 I CB -0.529 37.428 38.000 -0.073 0.000 1.083 291 I HN 0.309 nan 8.210 nan 0.000 0.464 292 D N 0.356 120.675 120.400 -0.136 0.000 2.216 292 D HA -0.067 4.574 4.640 0.002 0.000 0.208 292 D C 2.249 178.428 176.300 -0.201 0.000 0.960 292 D CA 1.535 55.456 54.000 -0.132 0.000 0.861 292 D CB -0.058 40.677 40.800 -0.108 0.000 0.985 292 D HN 0.304 nan 8.370 nan 0.000 0.493 293 T N -1.526 112.829 114.554 -0.332 0.000 3.023 293 T HA 0.052 4.403 4.350 0.002 0.000 0.266 293 T C 1.887 176.286 174.700 -0.501 0.000 1.093 293 T CA 0.176 61.946 62.100 -0.550 0.000 1.129 293 T CB 0.122 68.400 68.868 -0.983 0.000 0.899 293 T HN -0.037 nan 8.240 nan 0.000 0.491 294 R N 1.389 121.710 120.500 -0.299 0.000 2.154 294 R HA -0.134 4.207 4.340 0.002 0.000 0.236 294 R C 2.920 179.100 176.300 -0.201 0.000 1.121 294 R CA 2.082 58.036 56.100 -0.244 0.000 0.915 294 R CB -0.952 29.182 30.300 -0.277 0.000 0.856 294 R HN 0.361 nan 8.270 nan 0.000 0.431 295 S N 0.285 115.918 115.700 -0.111 0.000 2.400 295 S HA -0.230 4.241 4.470 0.002 0.000 0.234 295 S C 1.773 176.428 174.600 0.092 0.000 1.049 295 S CA 1.715 59.937 58.200 0.036 0.000 1.039 295 S CB -0.262 62.963 63.200 0.042 0.000 0.856 295 S HN 0.295 nan 8.310 nan 0.000 0.465 296 E N 0.510 120.700 120.200 -0.016 0.000 2.072 296 E HA 0.046 4.397 4.350 0.002 0.000 0.190 296 E C 1.653 178.359 176.600 0.177 0.000 0.982 296 E CA 1.081 57.487 56.400 0.011 0.000 0.803 296 E CB -0.353 29.239 29.700 -0.180 0.000 0.755 296 E HN 0.624 nan 8.360 nan 0.000 0.453 297 F N -0.626 119.370 119.950 0.077 0.000 2.046 297 F HA -0.254 4.274 4.527 0.002 0.000 0.297 297 F C 2.073 178.043 175.800 0.284 0.000 1.123 297 F CA 1.031 59.111 58.000 0.134 0.000 1.199 297 F CB -0.442 38.578 39.000 0.033 0.000 0.972 297 F HN 0.120 nan 8.300 nan 0.000 0.474 298 Y N 0.546 121.044 120.300 0.330 0.000 2.348 298 Y HA -0.265 4.286 4.550 0.002 0.000 0.285 298 Y C 1.671 177.678 175.900 0.179 0.000 1.173 298 Y CA 0.986 59.221 58.100 0.224 0.000 1.263 298 Y CB -0.297 38.275 38.460 0.187 0.000 0.974 298 Y HN 0.195 nan 8.280 nan 0.000 0.547 299 K N -1.246 119.385 120.400 0.384 0.000 2.618 299 K HA 0.161 4.482 4.320 0.002 0.000 0.207 299 K C -0.777 175.907 176.600 0.141 0.000 1.058 299 K CA -0.027 56.404 56.287 0.239 0.000 1.086 299 K CB 0.124 32.757 32.500 0.222 0.000 0.827 299 K HN 0.230 nan 8.250 nan 0.000 0.481 300 H N 0.632 119.816 119.070 0.190 0.000 3.233 300 H HA 0.342 4.899 4.556 0.002 0.000 0.232 300 H C -1.007 174.419 175.328 0.163 0.000 1.322 300 H CA -0.491 55.657 56.048 0.168 0.000 1.043 300 H CB 0.288 30.165 29.762 0.190 0.000 2.572 300 H HN 0.133 nan 8.280 nan 0.000 0.597 301 I N 1.627 122.311 120.570 0.190 0.000 2.363 301 I HA 0.123 4.294 4.170 0.002 0.000 0.292 301 I C -0.090 176.086 176.117 0.097 0.000 1.075 301 I CA -0.401 60.985 61.300 0.143 0.000 1.333 301 I CB 0.923 39.000 38.000 0.129 0.000 1.415 301 I HN 0.035 nan 8.210 nan 0.000 0.502 302 V N 8.330 128.300 119.914 0.093 0.000 2.459 302 V HA 0.405 4.526 4.120 0.002 0.000 0.295 302 V C -0.258 175.874 176.094 0.063 0.000 1.029 302 V CA -0.716 61.627 62.300 0.072 0.000 0.874 302 V CB 1.691 33.560 31.823 0.076 0.000 0.985 302 V HN 0.411 nan 8.190 nan 0.000 0.438 303 L N 5.788 127.045 121.223 0.057 0.000 2.305 303 L HA 0.553 4.894 4.340 0.002 0.000 0.281 303 L C 0.316 177.212 176.870 0.044 0.000 1.085 303 L CA 0.693 55.565 54.840 0.054 0.000 0.813 303 L CB 0.936 43.032 42.059 0.061 0.000 1.157 303 L HN 0.821 nan 8.230 nan 0.000 0.436 304 S N 1.467 117.192 115.700 0.041 0.000 2.570 304 S HA 0.925 5.396 4.470 0.002 0.000 0.286 304 S C -0.357 174.258 174.600 0.025 0.000 1.099 304 S CA 0.260 58.480 58.200 0.033 0.000 0.913 304 S CB 1.928 65.150 63.200 0.038 0.000 1.085 304 S HN 1.167 nan 8.310 nan 0.000 0.480 305 G N 1.230 110.039 108.800 0.014 0.000 2.515 305 G HA2 0.208 4.169 3.960 0.002 0.000 0.686 305 G HA3 0.208 4.169 3.960 0.002 0.000 0.686 305 G C 0.536 175.424 174.900 -0.019 0.000 1.274 305 G CA -0.017 45.085 45.100 0.004 0.000 0.874 305 G HN 1.378 nan 8.290 nan 0.000 0.631 306 G N -0.806 107.975 108.800 -0.031 0.000 2.430 306 G HA2 0.216 4.177 3.960 0.002 0.000 0.216 306 G HA3 0.216 4.177 3.960 0.002 0.000 0.216 306 G C 1.778 176.602 174.900 -0.126 0.000 1.146 306 G CA 1.845 46.907 45.100 -0.064 0.000 0.793 306 G HN 1.730 nan 8.290 nan 0.000 0.537 307 S N 0.640 116.284 115.700 -0.094 0.000 2.754 307 S HA 0.064 4.535 4.470 0.002 0.000 0.223 307 S C 1.762 176.321 174.600 -0.068 0.000 0.951 307 S CA 1.077 59.201 58.200 -0.126 0.000 0.954 307 S CB -0.363 62.851 63.200 0.023 0.000 0.780 307 S HN 0.448 nan 8.310 nan 0.000 0.509 308 T N -1.368 113.149 114.554 -0.060 0.000 3.129 308 T HA 0.366 4.717 4.350 0.002 0.000 0.267 308 T C 0.998 175.702 174.700 0.007 0.000 1.018 308 T CA -0.363 61.756 62.100 0.032 0.000 0.903 308 T CB -0.079 68.813 68.868 0.041 0.000 1.067 308 T HN 0.319 nan 8.240 nan 0.000 0.549 309 M N 0.375 119.899 119.600 -0.127 0.000 2.428 309 M HA 0.297 4.778 4.480 0.002 0.000 0.239 309 M C -0.622 175.652 176.300 -0.043 0.000 1.121 309 M CA -0.272 54.974 55.300 -0.091 0.000 1.019 309 M CB -0.156 32.368 32.600 -0.126 0.000 1.485 309 M HN 0.198 nan 8.290 nan 0.000 0.484 310 Y N 2.004 122.358 120.300 0.090 0.000 2.721 310 Y HA 0.054 4.605 4.550 0.002 0.000 0.329 310 Y C -1.910 174.071 175.900 0.134 0.000 1.211 310 Y CA -1.803 56.372 58.100 0.125 0.000 1.512 310 Y CB -0.757 37.796 38.460 0.154 0.000 1.249 310 Y HN 0.037 nan 8.280 nan 0.000 0.549 311 P HA 0.038 nan 4.420 nan 0.000 0.262 311 P C 0.727 178.138 177.300 0.185 0.000 1.182 311 P CA 1.607 64.809 63.100 0.171 0.000 0.761 311 P CB 0.505 32.271 31.700 0.111 0.000 0.795 312 G N 2.217 111.088 108.800 0.118 0.000 2.159 312 G HA2 -0.322 3.639 3.960 0.002 0.000 0.256 312 G HA3 -0.322 3.639 3.960 0.002 0.000 0.256 312 G C 0.671 175.673 174.900 0.169 0.000 0.977 312 G CA 0.286 45.454 45.100 0.113 0.000 0.652 312 G HN 0.554 nan 8.290 nan 0.000 0.531 313 L N 1.312 122.663 121.223 0.214 0.000 1.994 313 L HA 0.151 4.492 4.340 0.002 0.000 0.208 313 L C 0.516 177.514 176.870 0.214 0.000 1.071 313 L CA 3.092 58.092 54.840 0.266 0.000 0.745 313 L CB -1.191 41.053 42.059 0.308 0.000 0.892 313 L HN 0.179 nan 8.230 nan 0.000 0.431 314 P HA -0.153 nan 4.420 nan 0.000 0.215 314 P C 1.819 179.186 177.300 0.112 0.000 1.157 314 P CA 2.159 65.330 63.100 0.118 0.000 0.874 314 P CB -0.080 31.668 31.700 0.080 0.000 0.790 315 S N -0.903 114.865 115.700 0.114 0.000 2.399 315 S HA -0.177 4.294 4.470 0.002 0.000 0.231 315 S C 2.001 176.746 174.600 0.242 0.000 1.022 315 S CA 1.260 59.554 58.200 0.157 0.000 0.983 315 S CB -0.580 62.669 63.200 0.083 0.000 0.803 315 S HN 0.062 nan 8.310 nan 0.000 0.480 316 R N 1.818 122.410 120.500 0.153 0.000 2.062 316 R HA 0.117 4.458 4.340 0.002 0.000 0.231 316 R C 2.009 178.268 176.300 -0.067 0.000 1.136 316 R CA 1.309 57.367 56.100 -0.069 0.000 0.948 316 R CB -1.085 29.055 30.300 -0.267 0.000 0.845 316 R HN 0.388 nan 8.270 nan 0.000 0.430 317 L N 0.535 121.819 121.223 0.103 0.000 1.990 317 L HA -0.225 4.116 4.340 0.002 0.000 0.213 317 L C 2.405 179.301 176.870 0.045 0.000 1.072 317 L CA 2.120 57.052 54.840 0.153 0.000 0.755 317 L CB -0.638 41.529 42.059 0.180 0.000 0.889 317 L HN 0.345 nan 8.230 nan 0.000 0.432 318 E N -0.381 119.842 120.200 0.037 0.000 2.130 318 E HA -0.288 4.063 4.350 0.002 0.000 0.196 318 E C 2.297 178.875 176.600 -0.038 0.000 0.998 318 E CA 1.247 57.645 56.400 -0.003 0.000 0.806 318 E CB -0.174 29.540 29.700 0.023 0.000 0.738 318 E HN 0.353 nan 8.360 nan 0.000 0.459 319 R N 0.841 121.315 120.500 -0.044 0.000 2.153 319 R HA -0.133 4.208 4.340 0.002 0.000 0.218 319 R C 1.935 178.138 176.300 -0.162 0.000 1.072 319 R CA 1.137 57.160 56.100 -0.128 0.000 0.990 319 R CB 0.153 30.257 30.300 -0.327 0.000 0.889 319 R HN 0.022 nan 8.270 nan 0.000 0.452 320 E N 0.496 120.613 120.200 -0.139 0.000 2.016 320 E HA -0.084 4.267 4.350 0.002 0.000 0.190 320 E C 1.967 178.487 176.600 -0.133 0.000 0.985 320 E CA 1.096 57.427 56.400 -0.116 0.000 0.802 320 E CB -0.091 29.594 29.700 -0.025 0.000 0.762 320 E HN 0.256 nan 8.360 nan 0.000 0.448 321 L N 0.611 121.769 121.223 -0.110 0.000 2.043 321 L HA -0.251 4.090 4.340 0.002 0.000 0.212 321 L C 2.435 179.170 176.870 -0.224 0.000 1.075 321 L CA 1.479 56.214 54.840 -0.175 0.000 0.752 321 L CB -0.493 41.477 42.059 -0.148 0.000 0.891 321 L HN 0.107 nan 8.230 nan 0.000 0.432 322 K N -0.272 120.024 120.400 -0.172 0.000 2.057 322 K HA -0.210 4.111 4.320 0.002 0.000 0.207 322 K C 2.195 178.730 176.600 -0.109 0.000 1.049 322 K CA 1.400 57.601 56.287 -0.144 0.000 0.931 322 K CB -0.126 32.303 32.500 -0.118 0.000 0.714 322 K HN 0.404 nan 8.250 nan 0.000 0.440 323 Q N 0.573 120.289 119.800 -0.139 0.000 2.084 323 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 323 Q C 2.205 178.105 176.000 -0.167 0.000 0.978 323 Q CA 1.159 56.885 55.803 -0.128 0.000 0.844 323 Q CB -0.072 28.586 28.738 -0.133 0.000 0.898 323 Q HN 0.282 nan 8.270 nan 0.000 0.426 324 L N -0.883 120.150 121.223 -0.316 0.000 1.994 324 L HA -0.218 4.123 4.340 0.002 0.000 0.208 324 L C 2.302 178.886 176.870 -0.477 0.000 1.071 324 L CA 1.385 55.895 54.840 -0.550 0.000 0.745 324 L CB -0.700 40.649 42.059 -1.183 0.000 0.892 324 L HN 0.230 nan 8.230 nan 0.000 0.431 325 Y N 0.598 120.559 120.300 -0.565 0.000 2.069 325 Y HA -0.361 4.190 4.550 0.002 0.000 0.278 325 Y C 2.510 178.390 175.900 -0.033 0.000 1.175 325 Y CA 1.976 59.994 58.100 -0.136 0.000 1.134 325 Y CB -0.229 38.202 38.460 -0.048 0.000 0.965 325 Y HN 0.056 nan 8.280 nan 0.000 0.498 326 L N 0.413 121.732 121.223 0.160 0.000 2.261 326 L HA -0.206 4.135 4.340 0.002 0.000 0.216 326 L C 2.034 178.928 176.870 0.040 0.000 1.114 326 L CA 2.406 57.309 54.840 0.105 0.000 0.777 326 L CB -0.513 41.574 42.059 0.048 0.000 0.910 326 L HN 0.479 nan 8.230 nan 0.000 0.440 327 E N -1.231 118.970 120.200 0.002 0.000 2.290 327 E HA 0.038 4.389 4.350 0.002 0.000 0.199 327 E C 1.542 178.155 176.600 0.022 0.000 0.912 327 E CA -0.066 56.335 56.400 0.003 0.000 0.924 327 E CB 0.152 29.843 29.700 -0.014 0.000 0.901 327 E HN 0.424 nan 8.360 nan 0.000 0.487 328 R N -0.072 120.454 120.500 0.043 0.000 2.466 328 R HA 0.215 4.556 4.340 0.002 0.000 0.279 328 R C 0.568 176.926 176.300 0.098 0.000 0.976 328 R CA -0.033 56.147 56.100 0.133 0.000 1.081 328 R CB 1.348 31.852 30.300 0.339 0.000 1.215 328 R HN 0.047 nan 8.270 nan 0.000 0.546 329 V N -1.105 118.789 119.914 -0.034 0.000 3.163 329 V HA -0.003 4.118 4.120 0.002 0.000 0.217 329 V C 0.964 176.988 176.094 -0.117 0.000 1.540 329 V CA 0.091 62.287 62.300 -0.174 0.000 1.205 329 V CB 0.444 31.898 31.823 -0.614 0.000 1.110 329 V HN 0.126 nan 8.190 nan 0.000 0.482 330 L N 0.925 122.117 121.223 -0.053 0.000 2.607 330 L HA 0.338 4.679 4.340 0.002 0.000 0.228 330 L C 1.971 178.859 176.870 0.029 0.000 1.123 330 L CA 0.883 55.743 54.840 0.033 0.000 0.890 330 L CB -0.462 41.673 42.059 0.126 0.000 1.103 330 L HN 0.522 nan 8.230 nan 0.000 0.468 331 K N 0.319 120.728 120.400 0.015 0.000 3.557 331 K HA -0.282 4.039 4.320 0.002 0.000 0.292 331 K C 1.191 177.803 176.600 0.020 0.000 1.167 331 K CA 1.785 58.082 56.287 0.017 0.000 1.048 331 K CB -2.408 30.101 32.500 0.014 0.000 1.368 331 K HN 0.798 nan 8.250 nan 0.000 0.425 332 G N -3.075 105.742 108.800 0.028 0.000 2.789 332 G HA2 0.476 4.437 3.960 0.002 0.000 0.218 332 G HA3 0.476 4.437 3.960 0.002 0.000 0.218 332 G C 0.162 175.080 174.900 0.029 0.000 0.980 332 G CA 0.946 46.061 45.100 0.025 0.000 0.848 332 G HN 1.862 nan 8.290 nan 0.000 0.591 333 D N 0.753 121.177 120.400 0.040 0.000 2.416 333 D HA 0.766 5.407 4.640 0.002 0.000 0.240 333 D C 1.811 178.139 176.300 0.046 0.000 1.250 333 D CA 0.483 54.507 54.000 0.041 0.000 0.967 333 D CB 0.499 41.328 40.800 0.048 0.000 1.059 333 D HN 1.312 nan 8.370 nan 0.000 0.512 334 V N 0.719 120.652 119.914 0.032 0.000 2.392 334 V HA 0.026 4.147 4.120 0.002 0.000 0.249 334 V C 2.572 178.683 176.094 0.029 0.000 1.059 334 V CA 3.083 65.400 62.300 0.027 0.000 1.051 334 V CB -1.124 30.709 31.823 0.017 0.000 0.658 334 V HN 0.766 nan 8.190 nan 0.000 0.455 335 E N 0.318 120.535 120.200 0.029 0.000 2.338 335 E HA -0.013 4.338 4.350 0.002 0.000 0.197 335 E C 2.165 178.787 176.600 0.036 0.000 1.007 335 E CA 1.806 58.222 56.400 0.027 0.000 0.849 335 E CB -0.804 28.910 29.700 0.024 0.000 0.774 335 E HN 0.945 nan 8.360 nan 0.000 0.506 336 K N -0.587 119.844 120.400 0.052 0.000 2.352 336 K HA 0.595 4.916 4.320 0.002 0.000 0.194 336 K C 2.538 179.186 176.600 0.080 0.000 1.038 336 K CA 1.005 57.335 56.287 0.072 0.000 1.023 336 K CB -1.150 31.407 32.500 0.095 0.000 0.840 336 K HN 0.930 nan 8.250 nan 0.000 0.519 337 L N 0.656 121.918 121.223 0.066 0.000 2.081 337 L HA -0.011 4.330 4.340 0.002 0.000 0.212 337 L C 2.962 179.824 176.870 -0.014 0.000 1.080 337 L CA 3.220 58.081 54.840 0.036 0.000 0.754 337 L CB -2.061 40.011 42.059 0.022 0.000 0.893 337 L HN 0.697 nan 8.230 nan 0.000 0.433 338 S N -0.124 115.576 115.700 0.001 0.000 2.440 338 S HA -0.069 4.402 4.470 0.002 0.000 0.238 338 S C 2.350 176.943 174.600 -0.012 0.000 1.010 338 S CA 2.245 60.440 58.200 -0.009 0.000 0.972 338 S CB -0.689 62.513 63.200 0.003 0.000 0.774 338 S HN 1.036 nan 8.310 nan 0.000 0.501 339 K N -0.226 120.176 120.400 0.004 0.000 2.426 339 K HA 0.549 4.870 4.320 0.002 0.000 0.193 339 K C 0.788 177.375 176.600 -0.022 0.000 1.028 339 K CA 0.532 56.828 56.287 0.014 0.000 1.047 339 K CB -1.588 30.944 32.500 0.053 0.000 0.821 339 K HN 0.878 nan 8.250 nan 0.000 0.513 340 F N 2.484 122.363 119.950 -0.118 0.000 2.494 340 F HA 0.569 5.097 4.527 0.002 0.000 0.351 340 F C 0.917 176.601 175.800 -0.194 0.000 1.205 340 F CA -0.712 57.100 58.000 -0.314 0.000 1.125 340 F CB -1.366 37.200 39.000 -0.723 0.000 1.268 340 F HN 0.460 nan 8.300 nan 0.000 0.593 341 K N 4.431 124.785 120.400 -0.076 0.000 2.292 341 K HA 0.629 4.950 4.320 0.002 0.000 0.290 341 K C -0.566 176.025 176.600 -0.015 0.000 1.083 341 K CA -0.136 56.136 56.287 -0.025 0.000 0.918 341 K CB -0.026 32.492 32.500 0.031 0.000 1.089 341 K HN 0.890 nan 8.250 nan 0.000 0.473 342 I N 2.215 122.748 120.570 -0.063 0.000 2.382 342 I HA 0.493 4.664 4.170 0.002 0.000 0.285 342 I C 0.593 176.694 176.117 -0.026 0.000 1.007 342 I CA -1.021 60.238 61.300 -0.067 0.000 1.142 342 I CB 1.946 39.849 38.000 -0.163 0.000 1.289 342 I HN 0.680 nan 8.210 nan 0.000 0.453 343 R N 7.064 127.569 120.500 0.008 0.000 2.352 343 R HA 0.658 4.999 4.340 0.002 0.000 0.304 343 R C -0.858 175.443 176.300 0.002 0.000 1.104 343 R CA -0.396 55.700 56.100 -0.007 0.000 0.991 343 R CB 0.488 30.770 30.300 -0.030 0.000 1.140 343 R HN 0.655 nan 8.270 nan 0.000 0.540 344 I N 3.357 123.933 120.570 0.010 0.000 2.337 344 I HA 0.252 4.423 4.170 0.002 0.000 0.291 344 I C 1.877 178.005 176.117 0.018 0.000 1.046 344 I CA 0.030 61.347 61.300 0.029 0.000 1.324 344 I CB 1.282 39.309 38.000 0.045 0.000 1.409 344 I HN 0.908 nan 8.210 nan 0.000 0.494 345 E N 5.728 125.938 120.200 0.017 0.000 1.998 345 E HA -0.254 4.097 4.350 0.002 0.000 0.221 345 E C 0.762 177.373 176.600 0.019 0.000 1.018 345 E CA 1.799 58.205 56.400 0.010 0.000 0.891 345 E CB -0.706 29.008 29.700 0.024 0.000 0.807 345 E HN 0.952 nan 8.360 nan 0.000 0.523 346 D N 0.102 120.521 120.400 0.031 0.000 2.927 346 D HA -0.117 4.524 4.640 0.002 0.000 0.236 346 D C -2.121 174.192 176.300 0.022 0.000 1.163 346 D CA 0.746 54.766 54.000 0.032 0.000 0.801 346 D CB -2.007 38.817 40.800 0.039 0.000 0.975 346 D HN 0.546 nan 8.370 nan 0.000 0.413 347 P HA 0.343 nan 4.420 nan 0.000 0.284 347 P C -1.531 175.777 177.300 0.014 0.000 1.258 347 P CA -1.123 61.986 63.100 0.016 0.000 0.824 347 P CB 0.863 32.575 31.700 0.019 0.000 1.038 348 P HA -0.156 nan 4.420 nan 0.000 0.208 348 P C 0.569 177.873 177.300 0.007 0.000 1.180 348 P CA 1.608 64.712 63.100 0.007 0.000 0.935 348 P CB -0.656 31.047 31.700 0.005 0.000 0.785 349 R N 0.000 120.505 120.500 0.008 0.000 2.786 349 R HA 0.000 4.341 4.340 0.002 0.000 0.208 349 R CA 0.000 56.105 56.100 0.009 0.000 0.921 349 R CB 0.000 30.306 30.300 0.011 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535