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 2bhv_1_E DATA FIRST_RESID 166 DATA SEQUENCE NKLLRTITAD KMIPAFLITP ISSQIAGKVI AQVESDIFAH MGKAVLIPKG DATA SEQUENCE SKVIGYYSNN NKMGEYRLDI VWSRIITPHG INIMLTNAXX XXXXXXXGLV DATA SEQUENCE GELIERNFQR YGVPLLLSTL TNGLLIGITS ALXXXXXXXX XXXXFGDYLL DATA SEQUENCE MQLMRQSGMG INQVVNQILR DKSKIAPIVV IREGSRVFIS PNTDIFFPIP DATA SEQUENCE RENEVIAEFL K 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 166 N HA 0.000 nan 4.740 nan 0.000 0.220 166 N C 0.000 175.546 175.510 0.060 0.000 1.280 166 N CA 0.000 53.071 53.050 0.034 0.000 0.885 166 N CB 0.000 38.491 38.487 0.006 0.000 1.341 167 K N -0.652 119.751 120.400 0.006 0.000 2.113 167 K HA 0.295 4.619 4.320 0.007 0.000 0.208 167 K C 2.618 179.315 176.600 0.162 0.000 1.047 167 K CA 3.136 59.417 56.287 -0.009 0.000 0.928 167 K CB -1.770 30.600 32.500 -0.218 0.000 0.716 167 K HN 2.027 nan 8.250 nan 0.000 0.446 168 L N 0.165 121.458 121.223 0.116 0.000 2.549 168 L HA 0.548 4.892 4.340 0.007 0.000 0.229 168 L C 3.018 179.990 176.870 0.170 0.000 1.158 168 L CA 1.891 56.824 54.840 0.155 0.000 0.842 168 L CB -1.772 40.378 42.059 0.153 0.000 0.952 168 L HN 0.723 nan 8.230 nan 0.000 0.452 169 L N -1.891 119.423 121.223 0.152 0.000 2.554 169 L HA 0.349 4.693 4.340 0.007 0.000 0.226 169 L C 2.089 179.028 176.870 0.114 0.000 1.137 169 L CA 1.079 55.989 54.840 0.117 0.000 0.863 169 L CB -0.796 41.319 42.059 0.093 0.000 0.985 169 L HN 0.665 nan 8.230 nan 0.000 0.451 170 R N -0.293 120.314 120.500 0.178 0.000 2.635 170 R HA 0.370 4.714 4.340 0.007 0.000 0.393 170 R C -0.819 175.559 176.300 0.131 0.000 1.070 170 R CA 0.046 56.195 56.100 0.081 0.000 1.118 170 R CB 0.832 31.131 30.300 -0.002 0.000 1.341 170 R HN 0.448 nan 8.270 nan 0.000 0.628 171 T N 0.824 115.476 114.554 0.163 0.000 2.876 171 T HA 0.510 4.864 4.350 0.007 0.000 0.289 171 T C -0.088 174.666 174.700 0.089 0.000 1.014 171 T CA -0.458 61.760 62.100 0.197 0.000 0.986 171 T CB 2.199 71.202 68.868 0.225 0.000 1.021 171 T HN 0.070 nan 8.240 nan 0.000 0.458 172 I N 2.501 123.120 120.570 0.081 0.000 2.336 172 I HA 0.255 4.429 4.170 0.007 0.000 0.292 172 I C 0.667 176.823 176.117 0.065 0.000 0.991 172 I CA -0.663 60.663 61.300 0.045 0.000 1.227 172 I CB 1.473 39.483 38.000 0.016 0.000 1.366 172 I HN 0.540 nan 8.210 nan 0.000 0.466 173 T N 5.449 120.035 114.554 0.053 0.000 2.930 173 T HA 0.223 4.577 4.350 0.007 0.000 0.306 173 T C 0.601 175.314 174.700 0.022 0.000 1.045 173 T CA -0.473 61.630 62.100 0.003 0.000 1.134 173 T CB 0.823 69.688 68.868 -0.005 0.000 0.961 173 T HN 0.719 nan 8.240 nan 0.000 0.545 174 A N 3.254 126.081 122.820 0.011 0.000 2.603 174 A HA 0.147 4.471 4.320 0.007 0.000 0.235 174 A C 0.983 178.576 177.584 0.016 0.000 1.035 174 A CA -0.086 51.965 52.037 0.023 0.000 0.755 174 A CB -0.324 18.684 19.000 0.013 0.000 0.954 174 A HN 1.002 nan 8.150 nan 0.000 0.511 175 D N -0.545 119.868 120.400 0.021 0.000 2.945 175 D HA -0.130 4.514 4.640 0.007 0.000 0.225 175 D C 0.101 176.394 176.300 -0.011 0.000 1.158 175 D CA 1.339 55.341 54.000 0.004 0.000 0.805 175 D CB -0.785 40.011 40.800 -0.008 0.000 1.098 175 D HN 0.638 nan 8.370 nan 0.000 0.426 176 K N 0.289 120.694 120.400 0.008 0.000 2.414 176 K HA 0.110 4.434 4.320 0.007 0.000 0.272 176 K C 0.733 177.324 176.600 -0.016 0.000 0.993 176 K CA 0.186 56.474 56.287 0.002 0.000 0.964 176 K CB 0.467 32.980 32.500 0.022 0.000 0.925 176 K HN 0.090 nan 8.250 nan 0.000 0.487 177 M N 5.749 125.320 119.600 -0.049 0.000 2.080 177 M HA 0.281 4.765 4.480 0.007 0.000 0.350 177 M C -0.099 176.263 176.300 0.103 0.000 1.143 177 M CA -0.459 54.806 55.300 -0.058 0.000 1.064 177 M CB 0.102 32.459 32.600 -0.405 0.000 1.429 177 M HN 0.279 nan 8.290 nan 0.000 0.418 178 I N 7.021 127.664 120.570 0.122 0.000 2.294 178 I HA 0.183 4.357 4.170 0.007 0.000 0.295 178 I C -1.805 174.387 176.117 0.125 0.000 1.098 178 I CA -1.569 59.776 61.300 0.076 0.000 1.277 178 I CB 0.595 38.579 38.000 -0.028 0.000 1.434 178 I HN 0.254 nan 8.210 nan 0.000 0.498 179 P HA 0.321 nan 4.420 nan 0.000 0.276 179 P C -0.834 176.422 177.300 -0.074 0.000 1.235 179 P CA -0.089 63.028 63.100 0.029 0.000 0.772 179 P CB 1.549 33.294 31.700 0.075 0.000 0.871 180 A N 3.577 126.312 122.820 -0.142 0.000 2.587 180 A HA 0.806 5.130 4.320 0.007 0.000 0.293 180 A C -1.213 176.324 177.584 -0.079 0.000 1.087 180 A CA -0.681 51.255 52.037 -0.167 0.000 0.692 180 A CB 1.131 19.953 19.000 -0.297 0.000 1.291 180 A HN 0.493 nan 8.150 nan 0.000 0.407 181 F N -0.286 119.597 119.950 -0.112 0.000 2.538 181 F HA 0.816 5.347 4.527 0.007 0.000 0.325 181 F C -0.857 174.916 175.800 -0.044 0.000 1.066 181 F CA -1.315 56.637 58.000 -0.081 0.000 0.946 181 F CB 1.074 40.032 39.000 -0.071 0.000 1.199 181 F HN 0.400 nan 8.300 nan 0.000 0.473 182 L N 3.761 125.062 121.223 0.129 0.000 2.331 182 L HA 0.312 4.656 4.340 0.007 0.000 0.278 182 L C 0.697 177.646 176.870 0.131 0.000 1.106 182 L CA -0.289 54.592 54.840 0.069 0.000 0.824 182 L CB 1.361 43.470 42.059 0.082 0.000 1.142 182 L HN 0.861 nan 8.230 nan 0.000 0.443 183 I N 0.785 121.383 120.570 0.046 0.000 2.852 183 I HA -0.005 4.169 4.170 0.007 0.000 0.264 183 I C 0.684 176.845 176.117 0.074 0.000 1.179 183 I CA 0.747 62.100 61.300 0.089 0.000 1.480 183 I CB 0.263 38.282 38.000 0.030 0.000 1.111 183 I HN 0.578 nan 8.210 nan 0.000 0.441 184 T N 3.083 117.672 114.554 0.059 0.000 2.856 184 T HA 0.365 4.719 4.350 0.007 0.000 0.283 184 T C -2.428 172.293 174.700 0.035 0.000 1.008 184 T CA -1.235 60.898 62.100 0.055 0.000 0.997 184 T CB 2.117 71.024 68.868 0.065 0.000 0.992 184 T HN -0.089 nan 8.240 nan 0.000 0.454 185 P HA 0.431 nan 4.420 nan 0.000 0.276 185 P C -0.898 176.349 177.300 -0.088 0.000 1.252 185 P CA -0.521 62.572 63.100 -0.012 0.000 0.802 185 P CB 0.904 32.610 31.700 0.011 0.000 1.035 186 I N 0.958 121.412 120.570 -0.194 0.000 2.390 186 I HA 0.151 4.325 4.170 0.007 0.000 0.283 186 I C 0.723 176.733 176.117 -0.179 0.000 1.016 186 I CA -0.492 60.523 61.300 -0.475 0.000 1.151 186 I CB 1.231 38.839 38.000 -0.654 0.000 1.293 186 I HN 0.298 nan 8.210 nan 0.000 0.458 187 S N 2.874 118.573 115.700 -0.003 0.000 2.586 187 S HA 0.221 4.695 4.470 0.007 0.000 0.274 187 S C 1.032 175.725 174.600 0.156 0.000 1.281 187 S CA -0.353 57.902 58.200 0.092 0.000 1.035 187 S CB 1.751 65.021 63.200 0.116 0.000 0.962 187 S HN 0.697 nan 8.310 nan 0.000 0.512 188 S N 1.805 117.589 115.700 0.140 0.000 2.528 188 S HA -0.046 4.428 4.470 0.007 0.000 0.219 188 S C 1.199 175.866 174.600 0.112 0.000 0.985 188 S CA 0.103 58.397 58.200 0.157 0.000 0.914 188 S CB -0.441 62.890 63.200 0.218 0.000 0.776 188 S HN 0.785 nan 8.310 nan 0.000 0.526 189 Q N 1.495 121.355 119.800 0.099 0.000 1.940 189 Q HA 0.356 4.700 4.340 0.007 0.000 0.200 189 Q C 0.367 176.408 176.000 0.068 0.000 0.977 189 Q CA 0.383 56.227 55.803 0.068 0.000 0.841 189 Q CB -0.620 28.150 28.738 0.053 0.000 0.901 189 Q HN 0.465 nan 8.270 nan 0.000 0.446 190 I N 1.952 122.569 120.570 0.078 0.000 2.996 190 I HA -0.146 4.028 4.170 0.007 0.000 0.310 190 I C -0.197 175.953 176.117 0.056 0.000 1.225 190 I CA -0.143 61.193 61.300 0.060 0.000 1.442 190 I CB 0.077 38.129 38.000 0.087 0.000 1.334 190 I HN 0.244 nan 8.210 nan 0.000 0.550 191 A N 5.545 128.316 122.820 -0.082 0.000 2.290 191 A HA 0.800 5.124 4.320 0.007 0.000 0.310 191 A C 0.392 177.682 177.584 -0.489 0.000 1.202 191 A CA 0.346 52.210 52.037 -0.288 0.000 0.837 191 A CB 0.815 19.706 19.000 -0.182 0.000 1.139 191 A HN 0.915 nan 8.150 nan 0.000 0.509 192 G N 1.016 109.131 108.800 -1.142 0.000 2.793 192 G HA2 0.505 4.469 3.960 0.007 0.000 0.248 192 G HA3 0.505 4.469 3.960 0.007 0.000 0.248 192 G C -1.003 173.535 174.900 -0.602 0.000 1.198 192 G CA -0.483 44.202 45.100 -0.692 0.000 0.865 192 G HN 0.783 nan 8.290 nan 0.000 0.534 193 K N -0.592 119.733 120.400 -0.125 0.000 2.156 193 K HA 0.707 5.031 4.320 0.007 0.000 0.254 193 K C -1.551 175.146 176.600 0.162 0.000 0.950 193 K CA -0.646 55.623 56.287 -0.029 0.000 0.849 193 K CB 2.207 34.686 32.500 -0.036 0.000 1.100 193 K HN 0.455 nan 8.250 nan 0.000 0.434 194 V N 5.713 125.654 119.914 0.044 0.000 2.709 194 V HA 0.544 4.668 4.120 0.007 0.000 0.308 194 V C -1.337 174.806 176.094 0.080 0.000 1.062 194 V CA -0.759 61.590 62.300 0.082 0.000 0.901 194 V CB 1.657 33.503 31.823 0.037 0.000 1.003 194 V HN 0.732 nan 8.190 nan 0.000 0.425 195 I N 6.023 126.652 120.570 0.098 0.000 2.406 195 I HA 0.799 4.973 4.170 0.007 0.000 0.290 195 I C 0.195 176.341 176.117 0.049 0.000 0.999 195 I CA -0.422 60.929 61.300 0.084 0.000 1.124 195 I CB 1.817 39.829 38.000 0.020 0.000 1.289 195 I HN 0.749 nan 8.210 nan 0.000 0.441 196 A N 5.562 128.380 122.820 -0.004 0.000 2.350 196 A HA 0.739 5.063 4.320 0.007 0.000 0.318 196 A C -0.948 176.410 177.584 -0.377 0.000 1.132 196 A CA -0.571 51.335 52.037 -0.219 0.000 0.811 196 A CB 1.861 20.685 19.000 -0.293 0.000 1.313 196 A HN 0.701 nan 8.150 nan 0.000 0.454 197 Q N 0.915 120.321 119.800 -0.657 0.000 2.310 197 Q HA 0.537 4.881 4.340 0.007 0.000 0.270 197 Q C -1.461 174.228 176.000 -0.518 0.000 1.025 197 Q CA -0.613 54.802 55.803 -0.647 0.000 0.772 197 Q CB 1.794 30.003 28.738 -0.880 0.000 1.253 197 Q HN 0.593 nan 8.270 nan 0.000 0.450 198 V N 4.200 123.937 119.914 -0.295 0.000 2.585 198 V HA -0.034 4.090 4.120 0.007 0.000 0.296 198 V C 0.852 176.892 176.094 -0.090 0.000 1.035 198 V CA 0.646 62.834 62.300 -0.186 0.000 1.084 198 V CB 1.030 32.757 31.823 -0.160 0.000 0.953 198 V HN 0.924 nan 8.190 nan 0.000 0.483 199 E N 2.001 122.186 120.200 -0.025 0.000 2.447 199 E HA 0.093 4.448 4.350 0.007 0.000 0.195 199 E C 0.395 177.009 176.600 0.023 0.000 1.028 199 E CA 0.499 56.933 56.400 0.057 0.000 0.876 199 E CB 0.540 30.296 29.700 0.093 0.000 0.885 199 E HN 0.856 nan 8.360 nan 0.000 0.500 200 S N -0.050 115.641 115.700 -0.016 0.000 2.567 200 S HA 0.215 4.689 4.470 0.007 0.000 0.270 200 S C -1.201 173.341 174.600 -0.096 0.000 1.152 200 S CA -1.204 56.978 58.200 -0.030 0.000 0.835 200 S CB 1.582 64.788 63.200 0.011 0.000 1.115 200 S HN -0.183 nan 8.310 nan 0.000 0.459 201 D N 1.308 121.617 120.400 -0.152 0.000 2.488 201 D HA 0.238 4.882 4.640 0.007 0.000 0.238 201 D C -0.204 175.878 176.300 -0.364 0.000 1.138 201 D CA 0.403 54.200 54.000 -0.338 0.000 0.873 201 D CB 0.271 40.757 40.800 -0.524 0.000 1.183 201 D HN 0.451 nan 8.370 nan 0.000 0.458 202 I N 3.454 123.785 120.570 -0.399 0.000 2.328 202 I HA 0.225 4.399 4.170 0.007 0.000 0.287 202 I C 0.120 176.011 176.117 -0.376 0.000 1.012 202 I CA -0.593 60.537 61.300 -0.283 0.000 1.195 202 I CB -0.181 37.696 38.000 -0.204 0.000 1.350 202 I HN 0.071 nan 8.210 nan 0.000 0.464 203 F N 3.692 123.576 119.950 -0.111 0.000 2.371 203 F HA 0.566 5.095 4.527 0.004 0.000 0.329 203 F C 1.134 176.865 175.800 -0.115 0.000 1.107 203 F CA -0.387 57.545 58.000 -0.112 0.000 1.137 203 F CB 0.990 39.940 39.000 -0.083 0.000 1.214 203 F HN 0.529 nan 8.300 nan 0.000 0.536 204 A N 1.258 124.131 122.820 0.089 0.000 2.445 204 A HA 0.081 4.405 4.320 0.007 0.000 0.242 204 A C 1.273 178.917 177.584 0.100 0.000 1.075 204 A CA -0.168 51.895 52.037 0.044 0.000 0.777 204 A CB -0.247 18.767 19.000 0.023 0.000 1.013 204 A HN 1.011 nan 8.150 nan 0.000 0.493 205 H N 1.498 120.583 119.070 0.024 0.000 2.437 205 H HA -0.116 4.444 4.556 0.007 0.000 0.296 205 H C 0.615 175.951 175.328 0.014 0.000 1.121 205 H CA 2.397 58.458 56.048 0.023 0.000 1.255 205 H CB 0.014 29.791 29.762 0.026 0.000 1.366 205 H HN 0.585 nan 8.280 nan 0.000 0.512 206 M N -0.410 119.188 119.600 -0.004 0.000 2.457 206 M HA 0.418 4.902 4.480 0.007 0.000 0.300 206 M C -0.063 176.232 176.300 -0.009 0.000 1.141 206 M CA 0.296 55.562 55.300 -0.057 0.000 0.901 206 M CB 2.045 34.665 32.600 0.033 0.000 1.687 206 M HN 0.551 nan 8.290 nan 0.000 0.449 207 G N 3.512 112.288 108.800 -0.039 0.000 2.615 207 G HA2 -0.207 3.757 3.960 0.007 0.000 0.218 207 G HA3 -0.207 3.757 3.960 0.007 0.000 0.218 207 G C -0.572 174.314 174.900 -0.023 0.000 1.339 207 G CA -0.037 45.052 45.100 -0.019 0.000 0.884 207 G HN 0.818 nan 8.290 nan 0.000 0.559 208 K N 0.272 120.685 120.400 0.020 0.000 2.501 208 K HA 0.581 4.905 4.320 0.007 0.000 0.204 208 K C 0.874 177.606 176.600 0.219 0.000 1.067 208 K CA 0.444 56.770 56.287 0.066 0.000 1.060 208 K CB 1.064 33.568 32.500 0.006 0.000 0.873 208 K HN 1.003 nan 8.250 nan 0.000 0.540 209 A N 1.287 124.190 122.820 0.140 0.000 2.524 209 A HA 0.157 4.482 4.320 0.007 0.000 0.250 209 A C 0.210 177.817 177.584 0.037 0.000 1.078 209 A CA -0.050 52.028 52.037 0.068 0.000 0.761 209 A CB 0.199 19.202 19.000 0.004 0.000 1.012 209 A HN 0.044 nan 8.150 nan 0.000 0.500 210 V N 5.779 125.622 119.914 -0.118 0.000 2.372 210 V HA 0.061 4.185 4.120 0.007 0.000 0.261 210 V C 1.201 177.103 176.094 -0.321 0.000 1.055 210 V CA 0.146 62.217 62.300 -0.383 0.000 0.930 210 V CB 0.298 31.843 31.823 -0.464 0.000 1.031 210 V HN 0.904 nan 8.190 nan 0.000 0.479 211 L N 5.016 126.007 121.223 -0.386 0.000 2.127 211 L HA 0.244 4.588 4.340 0.007 0.000 0.203 211 L C 0.587 177.192 176.870 -0.441 0.000 1.080 211 L CA 1.202 55.741 54.840 -0.500 0.000 0.768 211 L CB 0.115 41.653 42.059 -0.868 0.000 0.924 211 L HN 0.445 nan 8.230 nan 0.000 0.444 212 I N 0.830 121.163 120.570 -0.395 0.000 2.405 212 I HA 0.275 4.449 4.170 0.007 0.000 0.280 212 I C -2.435 173.531 176.117 -0.253 0.000 1.027 212 I CA -2.025 59.123 61.300 -0.254 0.000 1.161 212 I CB 1.400 39.284 38.000 -0.194 0.000 1.300 212 I HN -0.233 nan 8.210 nan 0.000 0.463 213 P HA 0.041 nan 4.420 nan 0.000 0.271 213 P C -0.382 176.816 177.300 -0.170 0.000 1.216 213 P CA -0.518 62.450 63.100 -0.219 0.000 0.776 213 P CB 0.583 32.163 31.700 -0.201 0.000 0.881 214 K N 2.327 122.631 120.400 -0.159 0.000 2.530 214 K HA 0.062 4.386 4.320 0.007 0.000 0.280 214 K C 1.117 177.670 176.600 -0.079 0.000 1.004 214 K CA 1.372 57.598 56.287 -0.102 0.000 1.071 214 K CB -0.798 31.657 32.500 -0.075 0.000 0.876 214 K HN 0.815 nan 8.250 nan 0.000 0.487 215 G N 2.243 111.005 108.800 -0.063 0.000 2.175 215 G HA2 -0.246 3.718 3.960 0.007 0.000 0.244 215 G HA3 -0.246 3.718 3.960 0.007 0.000 0.244 215 G C -0.152 174.704 174.900 -0.073 0.000 0.982 215 G CA 0.200 45.271 45.100 -0.047 0.000 0.641 215 G HN 0.651 nan 8.290 nan 0.000 0.527 216 S N 0.817 116.460 115.700 -0.095 0.000 2.560 216 S HA 0.486 4.960 4.470 0.007 0.000 0.284 216 S C 0.416 174.945 174.600 -0.118 0.000 1.327 216 S CA 0.084 58.230 58.200 -0.090 0.000 1.055 216 S CB 1.333 64.478 63.200 -0.091 0.000 0.868 216 S HN 0.365 nan 8.310 nan 0.000 0.506 217 K N 1.887 122.233 120.400 -0.089 0.000 2.205 217 K HA 0.471 4.796 4.320 0.007 0.000 0.279 217 K C -0.837 175.711 176.600 -0.087 0.000 1.027 217 K CA -0.403 55.823 56.287 -0.101 0.000 0.932 217 K CB 0.854 33.321 32.500 -0.055 0.000 1.032 217 K HN 0.364 nan 8.250 nan 0.000 0.466 218 V N 4.762 124.604 119.914 -0.121 0.000 2.417 218 V HA 0.473 4.597 4.120 0.007 0.000 0.291 218 V C 0.051 176.206 176.094 0.101 0.000 1.024 218 V CA -0.842 61.411 62.300 -0.077 0.000 0.861 218 V CB 1.200 32.818 31.823 -0.342 0.000 0.985 218 V HN 0.559 nan 8.190 nan 0.000 0.436 219 I N 3.928 124.595 120.570 0.162 0.000 2.354 219 I HA 0.743 4.917 4.170 0.007 0.000 0.292 219 I C 0.755 176.960 176.117 0.146 0.000 0.989 219 I CA 0.064 61.430 61.300 0.109 0.000 1.188 219 I CB 1.664 39.662 38.000 -0.002 0.000 1.342 219 I HN 0.767 nan 8.210 nan 0.000 0.457 220 G N 4.837 113.600 108.800 -0.062 0.000 2.658 220 G HA2 0.710 4.674 3.960 0.007 0.000 0.292 220 G HA3 0.710 4.674 3.960 0.007 0.000 0.292 220 G C -1.895 172.585 174.900 -0.701 0.000 1.320 220 G CA -0.412 44.455 45.100 -0.388 0.000 0.933 220 G HN 0.359 nan 8.290 nan 0.000 0.476 221 Y N -0.316 119.878 120.300 -0.177 0.000 2.425 221 Y HA 0.558 5.112 4.550 0.007 0.000 0.344 221 Y C -0.522 175.295 175.900 -0.138 0.000 0.969 221 Y CA -0.827 57.190 58.100 -0.138 0.000 1.052 221 Y CB 2.279 40.666 38.460 -0.122 0.000 1.215 221 Y HN 0.726 nan 8.280 nan 0.000 0.451 222 Y N -0.250 120.025 120.300 -0.042 0.000 2.536 222 Y HA 0.890 5.444 4.550 0.007 0.000 0.347 222 Y C -0.753 175.119 175.900 -0.047 0.000 1.000 222 Y CA -1.399 56.643 58.100 -0.096 0.000 1.051 222 Y CB 1.945 40.323 38.460 -0.135 0.000 1.259 222 Y HN 0.485 nan 8.280 nan 0.000 0.468 223 S N 1.523 117.265 115.700 0.071 0.000 2.546 223 S HA 0.575 5.049 4.470 0.007 0.000 0.274 223 S C -1.754 172.866 174.600 0.034 0.000 1.121 223 S CA -1.090 57.115 58.200 0.009 0.000 0.887 223 S CB 1.418 64.586 63.200 -0.053 0.000 1.094 223 S HN 0.768 nan 8.310 nan 0.000 0.474 224 N N 1.610 120.314 118.700 0.007 0.000 2.422 224 N HA 0.476 5.220 4.740 0.007 0.000 0.266 224 N C -0.677 174.778 175.510 -0.092 0.000 1.007 224 N CA -0.516 52.479 53.050 -0.091 0.000 0.941 224 N CB 0.866 39.303 38.487 -0.082 0.000 1.115 224 N HN 0.604 nan 8.380 nan 0.000 0.492 225 N N 1.427 120.053 118.700 -0.123 0.000 2.448 225 N HA 0.515 5.259 4.740 0.007 0.000 0.274 225 N C -0.953 174.496 175.510 -0.102 0.000 1.239 225 N CA -0.551 52.446 53.050 -0.088 0.000 0.982 225 N CB 0.649 39.094 38.487 -0.070 0.000 1.199 225 N HN 0.659 nan 8.380 nan 0.000 0.576 226 N N -1.524 117.142 118.700 -0.057 0.000 4.919 226 N HA -0.053 4.691 4.740 0.007 0.000 0.180 226 N C -1.884 173.620 175.510 -0.010 0.000 1.062 226 N CA -0.606 52.423 53.050 -0.035 0.000 1.028 226 N CB 0.783 39.253 38.487 -0.028 0.000 1.574 226 N HN 0.563 nan 8.380 nan 0.000 0.679 227 K N 1.584 121.986 120.400 0.003 0.000 3.165 227 K HA 0.269 4.593 4.320 0.007 0.000 0.259 227 K C -0.202 176.408 176.600 0.016 0.000 1.282 227 K CA -0.315 55.977 56.287 0.008 0.000 1.259 227 K CB -0.667 31.839 32.500 0.010 0.000 1.546 227 K HN 0.700 nan 8.250 nan 0.000 0.384 228 M N 0.141 119.751 119.600 0.017 0.000 3.724 228 M HA -0.222 4.262 4.480 0.007 0.000 0.163 228 M C 0.574 176.893 176.300 0.032 0.000 1.462 228 M CA 0.797 56.110 55.300 0.022 0.000 0.994 228 M CB -1.944 30.666 32.600 0.016 0.000 1.317 228 M HN 0.855 nan 8.290 nan 0.000 0.455 229 G N -0.349 108.478 108.800 0.045 0.000 2.349 229 G HA2 -0.203 3.762 3.960 0.007 0.000 0.213 229 G HA3 -0.203 3.762 3.960 0.007 0.000 0.213 229 G C -0.112 174.837 174.900 0.082 0.000 1.044 229 G CA 0.145 45.280 45.100 0.058 0.000 0.633 229 G HN 0.617 nan 8.290 nan 0.000 0.506 230 E N 1.199 121.441 120.200 0.071 0.000 1.865 230 E HA 0.306 4.660 4.350 0.007 0.000 0.269 230 E C -0.457 176.209 176.600 0.111 0.000 1.177 230 E CA -0.779 55.672 56.400 0.085 0.000 0.932 230 E CB -0.232 29.500 29.700 0.054 0.000 1.066 230 E HN 0.431 nan 8.360 nan 0.000 0.405 231 Y N 3.972 124.282 120.300 0.017 0.000 2.721 231 Y HA -0.046 4.508 4.550 0.007 0.000 0.329 231 Y C 0.065 175.979 175.900 0.022 0.000 1.211 231 Y CA 0.351 58.462 58.100 0.019 0.000 1.512 231 Y CB 0.361 38.831 38.460 0.017 0.000 1.249 231 Y HN 0.314 nan 8.280 nan 0.000 0.549 232 R N 7.251 127.493 120.500 -0.430 0.000 2.483 232 R HA 0.481 4.825 4.340 0.007 0.000 0.303 232 R C -2.470 173.535 176.300 -0.491 0.000 0.987 232 R CA -0.565 55.334 56.100 -0.335 0.000 0.881 232 R CB 0.695 30.916 30.300 -0.132 0.000 1.177 232 R HN 0.847 nan 8.270 nan 0.000 0.451 233 L N 3.897 124.900 121.223 -0.367 0.000 2.341 233 L HA 0.596 4.940 4.340 0.007 0.000 0.278 233 L C -1.301 175.537 176.870 -0.054 0.000 1.005 233 L CA -0.708 54.011 54.840 -0.203 0.000 0.818 233 L CB 1.915 43.931 42.059 -0.071 0.000 1.259 233 L HN 0.759 nan 8.230 nan 0.000 0.418 234 D N 6.248 126.630 120.400 -0.029 0.000 2.391 234 D HA 0.479 5.123 4.640 0.007 0.000 0.245 234 D C -0.485 175.795 176.300 -0.033 0.000 1.069 234 D CA -0.023 53.967 54.000 -0.016 0.000 0.831 234 D CB 2.679 43.474 40.800 -0.008 0.000 1.204 234 D HN 0.331 nan 8.370 nan 0.000 0.503 235 I N 1.443 121.950 120.570 -0.105 0.000 2.389 235 I HA 0.229 4.403 4.170 0.007 0.000 0.288 235 I C -0.321 175.582 176.117 -0.355 0.000 0.999 235 I CA -1.021 60.100 61.300 -0.298 0.000 1.129 235 I CB 2.067 39.749 38.000 -0.530 0.000 1.288 235 I HN -0.059 nan 8.210 nan 0.000 0.444 236 V N 5.573 125.320 119.914 -0.277 0.000 2.333 236 V HA 0.194 4.318 4.120 0.007 0.000 0.274 236 V C -0.722 175.272 176.094 -0.167 0.000 1.028 236 V CA -0.535 61.680 62.300 -0.142 0.000 0.851 236 V CB 0.341 32.169 31.823 0.008 0.000 1.000 236 V HN 0.584 nan 8.190 nan 0.000 0.456 237 W N 3.862 125.211 121.300 0.082 0.000 2.437 237 W HA 0.333 4.998 4.660 0.008 0.000 0.312 237 W C 1.512 178.088 176.519 0.094 0.000 1.242 237 W CA -0.111 57.275 57.345 0.068 0.000 1.340 237 W CB 1.072 30.567 29.460 0.058 0.000 1.327 237 W HN 0.745 nan 8.180 nan 0.000 0.476 238 S N 3.081 118.972 115.700 0.319 0.000 2.452 238 S HA 0.187 4.661 4.470 0.007 0.000 0.225 238 S C 0.600 175.332 174.600 0.220 0.000 1.057 238 S CA -0.083 58.276 58.200 0.265 0.000 0.949 238 S CB 0.142 63.543 63.200 0.336 0.000 0.836 238 S HN 0.535 nan 8.310 nan 0.000 0.518 239 R N -0.258 120.362 120.500 0.200 0.000 2.739 239 R HA 0.707 5.051 4.340 0.007 0.000 0.271 239 R C -1.901 174.463 176.300 0.107 0.000 1.010 239 R CA -0.950 55.232 56.100 0.137 0.000 0.897 239 R CB 0.949 31.315 30.300 0.110 0.000 1.236 239 R HN 0.254 nan 8.270 nan 0.000 0.466 240 I N 2.595 123.208 120.570 0.071 0.000 2.404 240 I HA 0.400 4.575 4.170 0.007 0.000 0.293 240 I C -0.325 175.811 176.117 0.031 0.000 0.992 240 I CA -1.005 60.319 61.300 0.039 0.000 1.149 240 I CB 1.990 40.016 38.000 0.045 0.000 1.315 240 I HN 0.440 nan 8.210 nan 0.000 0.446 241 I N 5.331 125.909 120.570 0.014 0.000 2.354 241 I HA 0.219 4.393 4.170 0.007 0.000 0.286 241 I C 0.667 176.784 176.117 0.000 0.000 1.007 241 I CA -0.515 60.794 61.300 0.015 0.000 1.167 241 I CB 1.684 39.694 38.000 0.018 0.000 1.320 241 I HN 0.611 nan 8.210 nan 0.000 0.458 242 T N 2.847 117.404 114.554 0.006 0.000 2.860 242 T HA 0.211 4.565 4.350 0.007 0.000 0.299 242 T C -1.787 172.922 174.700 0.015 0.000 1.045 242 T CA -1.330 60.763 62.100 -0.012 0.000 1.071 242 T CB 1.014 69.867 68.868 -0.025 0.000 0.985 242 T HN 0.299 nan 8.240 nan 0.000 0.537 243 P HA -0.073 nan 4.420 nan 0.000 0.219 243 P C 1.036 178.447 177.300 0.186 0.000 1.146 243 P CA 1.052 64.189 63.100 0.062 0.000 0.808 243 P CB -0.046 31.673 31.700 0.032 0.000 0.779 244 H N -1.740 117.320 119.070 -0.017 0.000 2.547 244 H HA 0.252 4.810 4.556 0.005 0.000 0.272 244 H C 1.556 176.880 175.328 -0.007 0.000 0.989 244 H CA 0.880 56.921 56.048 -0.012 0.000 1.214 244 H CB -0.519 29.235 29.762 -0.014 0.000 1.389 244 H HN 0.128 nan 8.280 nan 0.000 0.577 245 G N 0.650 109.516 108.800 0.110 0.000 2.134 245 G HA2 -0.225 3.739 3.960 0.007 0.000 0.209 245 G HA3 -0.225 3.739 3.960 0.007 0.000 0.209 245 G C 0.450 175.379 174.900 0.049 0.000 0.993 245 G CA 0.116 45.251 45.100 0.058 0.000 0.669 245 G HN 0.524 nan 8.290 nan 0.000 0.519 246 I N -1.261 119.342 120.570 0.055 0.000 2.441 246 I HA 0.453 4.627 4.170 0.007 0.000 0.287 246 I C -0.236 175.901 176.117 0.034 0.000 1.049 246 I CA -0.646 60.678 61.300 0.040 0.000 1.381 246 I CB 0.729 38.752 38.000 0.039 0.000 1.409 246 I HN 0.009 nan 8.210 nan 0.000 0.523 247 N N 7.712 126.430 118.700 0.030 0.000 2.419 247 N HA 0.407 5.151 4.740 0.007 0.000 0.264 247 N C -0.835 174.688 175.510 0.021 0.000 1.031 247 N CA -0.389 52.678 53.050 0.030 0.000 0.951 247 N CB 1.810 40.316 38.487 0.031 0.000 1.101 247 N HN 0.583 nan 8.380 nan 0.000 0.488 248 I N 3.222 123.806 120.570 0.023 0.000 2.328 248 I HA 0.206 4.380 4.170 0.007 0.000 0.287 248 I C -0.028 176.081 176.117 -0.013 0.000 1.012 248 I CA -0.589 60.703 61.300 -0.014 0.000 1.195 248 I CB 1.047 39.060 38.000 0.021 0.000 1.350 248 I HN 0.266 nan 8.210 nan 0.000 0.464 249 M N 6.150 125.735 119.600 -0.025 0.000 2.217 249 M HA 0.267 4.751 4.480 0.007 0.000 0.354 249 M C 0.473 176.797 176.300 0.040 0.000 1.225 249 M CA 0.478 55.794 55.300 0.028 0.000 1.137 249 M CB 0.913 33.538 32.600 0.042 0.000 1.576 249 M HN 0.525 nan 8.290 nan 0.000 0.461 250 L N 0.448 121.755 121.223 0.141 0.000 2.600 250 L HA 0.334 4.678 4.340 0.007 0.000 0.213 250 L C 0.027 177.064 176.870 0.278 0.000 1.045 250 L CA 0.205 55.219 54.840 0.289 0.000 0.863 250 L CB 0.385 42.631 42.059 0.312 0.000 1.189 250 L HN 0.592 nan 8.230 nan 0.000 0.484 251 T N -0.176 114.491 114.554 0.187 0.000 3.105 251 T HA 0.317 4.671 4.350 0.007 0.000 0.321 251 T C -0.653 174.117 174.700 0.118 0.000 1.135 251 T CA -0.744 61.440 62.100 0.140 0.000 1.053 251 T CB 2.129 71.059 68.868 0.104 0.000 1.133 251 T HN -0.146 nan 8.240 nan 0.000 0.463 252 N N 1.041 119.793 118.700 0.087 0.000 2.290 252 N HA 0.742 5.486 4.740 0.007 0.000 0.269 252 N C 0.131 175.657 175.510 0.026 0.000 1.295 252 N CA -0.319 52.767 53.050 0.060 0.000 0.932 252 N CB 0.329 38.843 38.487 0.045 0.000 1.128 252 N HN 0.875 nan 8.380 nan 0.000 0.532 264 L N -0.312 120.844 121.223 -0.111 0.000 3.888 264 L HA 0.270 4.614 4.340 0.007 0.000 0.369 264 L C 1.805 178.569 176.870 -0.177 0.000 1.200 264 L CA 0.077 54.831 54.840 -0.143 0.000 1.268 264 L CB 0.719 42.680 42.059 -0.162 0.000 1.573 264 L HN 0.022 nan 8.230 nan 0.000 0.632 265 V N 0.272 120.104 119.914 -0.137 0.000 2.426 265 V HA 0.035 4.159 4.120 0.007 0.000 0.242 265 V C 2.547 178.596 176.094 -0.076 0.000 1.036 265 V CA 2.035 64.269 62.300 -0.110 0.000 1.044 265 V CB -0.657 31.122 31.823 -0.074 0.000 0.688 265 V HN 0.475 nan 8.190 nan 0.000 0.462 266 G N -0.355 108.405 108.800 -0.067 0.000 2.545 266 G HA2 -0.346 3.619 3.960 0.007 0.000 0.222 266 G HA3 -0.346 3.619 3.960 0.007 0.000 0.222 266 G C 1.524 176.397 174.900 -0.044 0.000 1.126 266 G CA 1.167 46.237 45.100 -0.050 0.000 0.754 266 G HN 0.461 nan 8.290 nan 0.000 0.583 267 E N 0.154 120.318 120.200 -0.060 0.000 2.153 267 E HA -0.044 4.311 4.350 0.007 0.000 0.194 267 E C 2.681 179.263 176.600 -0.030 0.000 0.988 267 E CA 0.552 56.922 56.400 -0.051 0.000 0.811 267 E CB -0.160 29.500 29.700 -0.066 0.000 0.746 267 E HN 0.529 nan 8.360 nan 0.000 0.466 268 L N 0.064 121.265 121.223 -0.036 0.000 2.109 268 L HA -0.115 4.229 4.340 0.007 0.000 0.207 268 L C 2.470 179.361 176.870 0.035 0.000 1.086 268 L CA 0.637 55.472 54.840 -0.008 0.000 0.760 268 L CB -0.400 41.646 42.059 -0.021 0.000 0.910 268 L HN 0.092 nan 8.230 nan 0.000 0.437 269 I N -0.668 119.932 120.570 0.049 0.000 2.394 269 I HA -0.191 3.983 4.170 0.007 0.000 0.251 269 I C 2.562 178.797 176.117 0.197 0.000 1.136 269 I CA 0.913 62.287 61.300 0.123 0.000 1.425 269 I CB -0.348 37.737 38.000 0.141 0.000 1.079 269 I HN 0.200 nan 8.210 nan 0.000 0.425 270 E N 1.144 121.408 120.200 0.107 0.000 2.072 270 E HA -0.157 4.198 4.350 0.007 0.000 0.191 270 E C 2.359 179.021 176.600 0.103 0.000 0.985 270 E CA 0.894 57.351 56.400 0.094 0.000 0.801 270 E CB -0.150 29.550 29.700 -0.000 0.000 0.750 270 E HN 0.435 nan 8.360 nan 0.000 0.452 271 R N 1.105 121.641 120.500 0.062 0.000 2.097 271 R HA -0.130 4.214 4.340 0.007 0.000 0.236 271 R C 1.875 178.214 176.300 0.065 0.000 1.135 271 R CA 1.137 57.263 56.100 0.044 0.000 0.934 271 R CB -1.215 29.106 30.300 0.035 0.000 0.846 271 R HN 0.251 nan 8.270 nan 0.000 0.431 272 N N 0.480 119.238 118.700 0.097 0.000 2.149 272 N HA -0.152 4.592 4.740 0.007 0.000 0.188 272 N C 1.728 177.298 175.510 0.099 0.000 1.019 272 N CA 0.937 54.057 53.050 0.117 0.000 0.857 272 N CB -0.425 38.088 38.487 0.043 0.000 0.997 272 N HN 0.124 nan 8.380 nan 0.000 0.426 273 F N 1.025 120.982 119.950 0.011 0.000 2.546 273 F HA -0.104 4.427 4.527 0.007 0.000 0.298 273 F C 2.367 178.161 175.800 -0.010 0.000 1.120 273 F CA 0.900 58.902 58.000 0.003 0.000 1.456 273 F CB 0.342 39.337 39.000 -0.008 0.000 1.088 273 F HN 0.008 nan 8.300 nan 0.000 0.572 274 Q N -0.969 118.926 119.800 0.158 0.000 2.580 274 Q HA 0.152 4.496 4.340 0.007 0.000 0.239 274 Q C 2.174 178.133 176.000 -0.067 0.000 0.873 274 Q CA 0.426 56.267 55.803 0.062 0.000 0.951 274 Q CB -0.173 28.590 28.738 0.042 0.000 1.172 274 Q HN -0.051 nan 8.270 nan 0.000 0.616 275 R N -0.762 119.642 120.500 -0.160 0.000 2.193 275 R HA -0.079 4.265 4.340 0.007 0.000 0.229 275 R C 0.359 176.168 176.300 -0.819 0.000 1.110 275 R CA 1.211 57.023 56.100 -0.480 0.000 0.988 275 R CB 0.274 30.252 30.300 -0.537 0.000 0.871 275 R HN 0.344 nan 8.270 nan 0.000 0.458 276 Y N -3.242 117.030 120.300 -0.047 0.000 2.563 276 Y HA 0.210 4.764 4.550 0.006 0.000 0.273 276 Y C 1.440 177.273 175.900 -0.111 0.000 1.034 276 Y CA 0.221 58.275 58.100 -0.078 0.000 1.217 276 Y CB 0.530 38.911 38.460 -0.132 0.000 1.380 276 Y HN 0.153 nan 8.280 nan 0.000 0.568 277 G N 0.551 109.338 108.800 -0.022 0.000 2.435 277 G HA2 -0.348 3.616 3.960 0.007 0.000 0.245 277 G HA3 -0.348 3.616 3.960 0.007 0.000 0.245 277 G C 0.208 174.868 174.900 -0.400 0.000 1.073 277 G CA 0.451 45.466 45.100 -0.142 0.000 0.638 277 G HN 0.152 nan 8.290 nan 0.000 0.521 278 V N 3.223 122.978 119.914 -0.264 0.000 2.637 278 V HA 0.275 4.399 4.120 0.007 0.000 0.296 278 V C 0.120 175.941 176.094 -0.455 0.000 1.046 278 V CA -0.419 61.683 62.300 -0.330 0.000 1.066 278 V CB 1.260 32.972 31.823 -0.184 0.000 0.968 278 V HN 0.274 nan 8.190 nan 0.000 0.483 279 P HA -0.027 nan 4.420 nan 0.000 0.216 279 P C 0.116 177.351 177.300 -0.107 0.000 1.153 279 P CA 1.059 63.962 63.100 -0.330 0.000 0.844 279 P CB 0.493 32.107 31.700 -0.143 0.000 0.787 280 L N -0.584 120.575 121.223 -0.106 0.000 2.365 280 L HA 0.337 4.681 4.340 0.007 0.000 0.273 280 L C 1.484 178.291 176.870 -0.105 0.000 1.000 280 L CA -0.781 54.020 54.840 -0.064 0.000 0.819 280 L CB 2.458 44.512 42.059 -0.009 0.000 1.284 280 L HN -0.237 nan 8.230 nan 0.000 0.418 281 L N 3.011 124.146 121.223 -0.146 0.000 2.416 281 L HA 0.192 4.536 4.340 0.007 0.000 0.216 281 L C -0.241 176.625 176.870 -0.007 0.000 1.098 281 L CA 0.545 55.240 54.840 -0.242 0.000 0.840 281 L CB 0.260 41.897 42.059 -0.703 0.000 0.981 281 L HN 0.383 nan 8.230 nan 0.000 0.462 282 L N -0.463 120.818 121.223 0.098 0.000 2.409 282 L HA 0.378 4.722 4.340 0.007 0.000 0.272 282 L C -0.249 176.759 176.870 0.229 0.000 0.980 282 L CA 0.109 55.075 54.840 0.209 0.000 0.826 282 L CB 1.736 44.002 42.059 0.346 0.000 1.268 282 L HN -0.094 nan 8.230 nan 0.000 0.407 283 S N 1.327 117.136 115.700 0.182 0.000 2.601 283 S HA 0.595 5.069 4.470 0.007 0.000 0.271 283 S C 0.133 174.889 174.600 0.259 0.000 1.305 283 S CA -0.355 57.953 58.200 0.181 0.000 1.022 283 S CB 1.234 64.507 63.200 0.121 0.000 0.940 283 S HN 0.569 nan 8.310 nan 0.000 0.525 284 T N 3.283 117.995 114.554 0.264 0.000 2.809 284 T HA 0.496 4.850 4.350 0.007 0.000 0.296 284 T C -0.864 173.967 174.700 0.217 0.000 1.015 284 T CA -0.567 61.717 62.100 0.307 0.000 0.954 284 T CB 0.331 69.436 68.868 0.394 0.000 0.950 284 T HN 0.120 nan 8.240 nan 0.000 0.450 285 L N 2.677 124.033 121.223 0.222 0.000 2.322 285 L HA 0.580 4.924 4.340 0.007 0.000 0.269 285 L C 0.866 177.856 176.870 0.201 0.000 1.012 285 L CA -0.643 54.328 54.840 0.218 0.000 0.815 285 L CB 1.113 43.330 42.059 0.263 0.000 1.295 285 L HN 0.592 nan 8.230 nan 0.000 0.438 286 T N 0.369 115.026 114.554 0.172 0.000 2.901 286 T HA 0.166 4.521 4.350 0.007 0.000 0.301 286 T C 0.609 175.350 174.700 0.069 0.000 1.012 286 T CA -0.125 62.032 62.100 0.096 0.000 1.135 286 T CB 0.381 69.297 68.868 0.080 0.000 0.936 286 T HN 0.486 nan 8.240 nan 0.000 0.539 287 N N 0.910 119.530 118.700 -0.132 0.000 2.377 287 N HA 0.280 5.024 4.740 0.007 0.000 0.259 287 N C 0.149 175.583 175.510 -0.127 0.000 1.332 287 N CA 0.126 53.018 53.050 -0.263 0.000 0.877 287 N CB 0.202 38.197 38.487 -0.820 0.000 1.299 287 N HN 1.084 nan 8.380 nan 0.000 0.501 288 G N 1.214 109.982 108.800 -0.053 0.000 2.698 288 G HA2 -0.117 3.847 3.960 0.007 0.000 0.360 288 G HA3 -0.117 3.847 3.960 0.007 0.000 0.360 288 G C -0.923 173.957 174.900 -0.033 0.000 1.005 288 G CA -0.644 44.434 45.100 -0.036 0.000 1.293 288 G HN 0.177 nan 8.290 nan 0.000 0.590 289 L N 1.231 122.441 121.223 -0.020 0.000 2.326 289 L HA 0.530 4.874 4.340 0.007 0.000 0.278 289 L C 0.660 177.517 176.870 -0.022 0.000 1.092 289 L CA -0.940 53.890 54.840 -0.017 0.000 0.810 289 L CB 1.101 43.151 42.059 -0.016 0.000 1.153 289 L HN 0.321 nan 8.230 nan 0.000 0.439 290 L N 5.243 126.454 121.223 -0.019 0.000 2.302 290 L HA 0.344 4.688 4.340 0.007 0.000 0.285 290 L C -0.189 176.665 176.870 -0.027 0.000 1.090 290 L CA 0.509 55.336 54.840 -0.021 0.000 0.866 290 L CB 0.208 42.257 42.059 -0.016 0.000 1.244 290 L HN 0.383 nan 8.230 nan 0.000 0.435 291 I N 2.677 123.225 120.570 -0.036 0.000 2.330 291 I HA 0.452 4.626 4.170 0.007 0.000 0.289 291 I C 0.805 176.897 176.117 -0.042 0.000 1.001 291 I CA -0.274 60.996 61.300 -0.050 0.000 1.193 291 I CB 1.415 39.369 38.000 -0.076 0.000 1.345 291 I HN 0.571 nan 8.210 nan 0.000 0.461 292 G N 5.986 114.766 108.800 -0.034 0.000 2.356 292 G HA2 0.665 4.629 3.960 0.007 0.000 0.322 292 G HA3 0.665 4.629 3.960 0.007 0.000 0.322 292 G C -0.506 174.379 174.900 -0.025 0.000 1.125 292 G CA -0.252 44.834 45.100 -0.023 0.000 0.885 292 G HN 0.675 nan 8.290 nan 0.000 0.467 293 I N 2.151 122.708 120.570 -0.021 0.000 2.900 293 I HA 0.180 4.354 4.170 0.007 0.000 0.331 293 I C 0.259 176.372 176.117 -0.008 0.000 1.427 293 I CA -0.237 61.048 61.300 -0.024 0.000 0.836 293 I CB 0.245 38.219 38.000 -0.042 0.000 2.115 293 I HN 0.390 nan 8.210 nan 0.000 0.578 294 T N 1.518 116.074 114.554 0.003 0.000 2.899 294 T HA 0.490 4.844 4.350 0.007 0.000 0.295 294 T C 0.568 175.276 174.700 0.014 0.000 1.033 294 T CA -0.065 62.040 62.100 0.008 0.000 1.084 294 T CB 1.312 70.186 68.868 0.010 0.000 0.979 294 T HN 0.504 nan 8.240 nan 0.000 0.532 295 S N 0.295 116.003 115.700 0.013 0.000 2.554 295 S HA 0.638 5.112 4.470 0.007 0.000 0.278 295 S C 1.476 176.086 174.600 0.017 0.000 1.242 295 S CA -0.517 57.693 58.200 0.016 0.000 1.051 295 S CB 0.426 63.633 63.200 0.013 0.000 0.986 295 S HN 0.837 nan 8.310 nan 0.000 0.502 296 A N 1.979 124.811 122.820 0.020 0.000 1.933 296 A HA 0.410 4.734 4.320 0.007 0.000 0.218 296 A C 1.373 178.966 177.584 0.015 0.000 1.175 296 A CA 2.058 54.106 52.037 0.019 0.000 0.628 296 A CB -1.233 17.779 19.000 0.021 0.000 0.814 296 A HN 1.877 nan 8.150 nan 0.000 0.444 311 G N -1.063 107.739 108.800 0.002 0.000 4.213 311 G HA2 0.392 4.356 3.960 0.007 0.000 0.206 311 G HA3 0.392 4.356 3.960 0.007 0.000 0.206 311 G C 0.856 175.758 174.900 0.002 0.000 1.421 311 G CA 1.840 46.942 45.100 0.002 0.000 0.997 311 G HN 1.379 nan 8.290 nan 0.000 0.456 312 D N -0.090 120.312 120.400 0.003 0.000 2.103 312 D HA -0.129 4.515 4.640 0.007 0.000 0.190 312 D C 2.561 178.863 176.300 0.003 0.000 0.997 312 D CA 3.394 57.396 54.000 0.003 0.000 0.833 312 D CB -1.403 39.399 40.800 0.003 0.000 0.961 312 D HN 1.063 nan 8.370 nan 0.000 0.447 313 Y N -0.258 120.044 120.300 0.003 0.000 2.139 313 Y HA 0.141 4.695 4.550 0.007 0.000 0.282 313 Y C 2.719 178.620 175.900 0.003 0.000 1.179 313 Y CA 2.355 60.457 58.100 0.003 0.000 1.161 313 Y CB -0.935 37.527 38.460 0.003 0.000 0.970 313 Y HN 0.382 nan 8.280 nan 0.000 0.511 314 L N -0.552 120.672 121.223 0.002 0.000 2.162 314 L HA 0.035 4.379 4.340 0.007 0.000 0.205 314 L C 2.373 179.245 176.870 0.002 0.000 1.086 314 L CA 1.156 55.998 54.840 0.002 0.000 0.778 314 L CB -0.454 41.606 42.059 0.002 0.000 0.928 314 L HN 0.489 nan 8.230 nan 0.000 0.446 315 L N -1.433 119.791 121.223 0.002 0.000 2.141 315 L HA -0.186 4.158 4.340 0.007 0.000 0.209 315 L C 2.456 179.327 176.870 0.002 0.000 1.094 315 L CA 0.708 55.549 54.840 0.002 0.000 0.763 315 L CB -0.264 41.796 42.059 0.002 0.000 0.908 315 L HN 0.337 nan 8.230 nan 0.000 0.437 316 M N -0.459 119.142 119.600 0.002 0.000 2.073 316 M HA -0.288 4.196 4.480 0.007 0.000 0.258 316 M C 2.221 178.522 176.300 0.002 0.000 1.070 316 M CA 1.939 57.240 55.300 0.002 0.000 1.103 316 M CB -1.045 31.557 32.600 0.003 0.000 1.321 316 M HN 0.302 nan 8.290 nan 0.000 0.405 317 Q N -0.752 119.049 119.800 0.002 0.000 2.124 317 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 317 Q C 1.975 177.976 176.000 0.002 0.000 0.977 317 Q CA 1.022 56.827 55.803 0.002 0.000 0.850 317 Q CB -0.164 28.576 28.738 0.002 0.000 0.901 317 Q HN 0.289 nan 8.270 nan 0.000 0.429 318 L N -0.695 120.529 121.223 0.002 0.000 2.131 318 L HA -0.060 4.284 4.340 0.007 0.000 0.206 318 L C 2.010 178.881 176.870 0.001 0.000 1.087 318 L CA 1.565 56.406 54.840 0.001 0.000 0.767 318 L CB -0.264 41.796 42.059 0.001 0.000 0.917 318 L HN 0.240 nan 8.230 nan 0.000 0.441 319 M N -1.917 117.684 119.600 0.001 0.000 2.184 319 M HA -0.025 4.460 4.480 0.007 0.000 0.244 319 M C 2.372 178.673 176.300 0.001 0.000 1.141 319 M CA 1.102 56.402 55.300 0.001 0.000 1.161 319 M CB -0.151 32.450 32.600 0.001 0.000 1.237 319 M HN -0.062 nan 8.290 nan 0.000 0.444 320 R N 0.784 121.285 120.500 0.001 0.000 2.064 320 R HA -0.106 4.238 4.340 0.007 0.000 0.228 320 R C 1.365 177.666 176.300 0.002 0.000 1.144 320 R CA 1.396 57.496 56.100 0.001 0.000 0.932 320 R CB -0.951 29.351 30.300 0.002 0.000 0.833 320 R HN 0.596 nan 8.270 nan 0.000 0.429 321 Q N 1.021 120.822 119.800 0.002 0.000 2.302 321 Q HA 0.217 4.561 4.340 0.007 0.000 0.332 321 Q C -0.495 175.506 176.000 0.002 0.000 0.913 321 Q CA -0.150 55.654 55.803 0.002 0.000 1.098 321 Q CB 0.691 29.430 28.738 0.002 0.000 1.236 321 Q HN -0.087 nan 8.270 nan 0.000 0.436 322 S N -0.066 115.635 115.700 0.002 0.000 2.549 322 S HA 0.426 4.901 4.470 0.007 0.000 0.283 322 S C 1.222 175.823 174.600 0.001 0.000 1.320 322 S CA 1.249 59.450 58.200 0.001 0.000 1.058 322 S CB 0.478 63.678 63.200 0.001 0.000 0.882 322 S HN 0.868 nan 8.310 nan 0.000 0.498 323 G N 4.184 112.985 108.800 0.002 0.000 2.284 323 G HA2 -0.271 3.693 3.960 0.007 0.000 0.230 323 G HA3 -0.271 3.693 3.960 0.007 0.000 0.230 323 G C 0.282 175.183 174.900 0.002 0.000 1.021 323 G CA 0.206 45.307 45.100 0.001 0.000 0.619 323 G HN 0.847 nan 8.290 nan 0.000 0.510 324 M N 1.724 121.325 119.600 0.002 0.000 2.245 324 M HA 0.466 4.950 4.480 0.007 0.000 0.312 324 M C 1.150 177.451 176.300 0.002 0.000 1.070 324 M CA 1.085 56.386 55.300 0.002 0.000 1.162 324 M CB 0.347 32.948 32.600 0.002 0.000 1.448 324 M HN 0.428 nan 8.290 nan 0.000 0.446 325 G N 2.664 111.465 108.800 0.002 0.000 2.400 325 G HA2 0.390 4.354 3.960 0.007 0.000 0.301 325 G HA3 0.390 4.354 3.960 0.007 0.000 0.301 325 G C 0.761 175.663 174.900 0.002 0.000 1.154 325 G CA -0.750 44.352 45.100 0.002 0.000 0.852 325 G HN 0.932 nan 8.290 nan 0.000 0.511 326 I N 1.049 121.620 120.570 0.002 0.000 2.068 326 I HA -0.321 3.853 4.170 0.007 0.000 0.238 326 I C 2.508 178.627 176.117 0.003 0.000 1.046 326 I CA 1.365 62.667 61.300 0.002 0.000 1.306 326 I CB -0.238 37.764 38.000 0.002 0.000 1.023 326 I HN 0.509 nan 8.210 nan 0.000 0.399 327 N N 0.419 119.120 118.700 0.003 0.000 2.132 327 N HA -0.258 4.486 4.740 0.007 0.000 0.191 327 N C 1.858 177.370 175.510 0.003 0.000 1.015 327 N CA 1.515 54.567 53.050 0.003 0.000 0.864 327 N CB -0.282 38.207 38.487 0.003 0.000 1.006 327 N HN 0.534 nan 8.380 nan 0.000 0.430 328 Q N 0.523 120.325 119.800 0.003 0.000 1.990 328 Q HA -0.104 4.240 4.340 0.007 0.000 0.200 328 Q C 2.322 178.324 176.000 0.003 0.000 0.980 328 Q CA 1.686 57.491 55.803 0.003 0.000 0.832 328 Q CB -0.066 28.674 28.738 0.003 0.000 0.897 328 Q HN 0.342 nan 8.270 nan 0.000 0.427 329 V N -0.586 119.330 119.914 0.003 0.000 2.324 329 V HA -0.208 3.916 4.120 0.007 0.000 0.250 329 V C 2.237 178.333 176.094 0.003 0.000 1.060 329 V CA 2.133 64.435 62.300 0.003 0.000 1.042 329 V CB -1.373 30.451 31.823 0.003 0.000 0.650 329 V HN 0.365 nan 8.190 nan 0.000 0.450 330 V N -0.910 119.007 119.914 0.003 0.000 2.453 330 V HA -0.103 4.021 4.120 0.007 0.000 0.247 330 V C 2.450 178.547 176.094 0.004 0.000 1.048 330 V CA 2.265 64.567 62.300 0.004 0.000 1.049 330 V CB -1.458 30.367 31.823 0.003 0.000 0.672 330 V HN 0.566 nan 8.190 nan 0.000 0.457 331 N N 0.178 118.880 118.700 0.004 0.000 2.244 331 N HA -0.140 4.604 4.740 0.007 0.000 0.183 331 N C 1.987 177.500 175.510 0.005 0.000 1.016 331 N CA 1.483 54.536 53.050 0.005 0.000 0.866 331 N CB -0.310 38.180 38.487 0.005 0.000 0.980 331 N HN 0.530 nan 8.380 nan 0.000 0.430 332 Q N 0.963 120.766 119.800 0.005 0.000 2.084 332 Q HA -0.009 4.335 4.340 0.007 0.000 0.202 332 Q C 2.203 178.206 176.000 0.005 0.000 0.978 332 Q CA 0.786 56.592 55.803 0.005 0.000 0.844 332 Q CB -0.227 28.513 28.738 0.004 0.000 0.898 332 Q HN 0.477 nan 8.270 nan 0.000 0.426 333 I N 0.043 120.616 120.570 0.005 0.000 2.394 333 I HA -0.248 3.926 4.170 0.007 0.000 0.251 333 I C 2.106 178.227 176.117 0.006 0.000 1.136 333 I CA 0.701 62.005 61.300 0.005 0.000 1.425 333 I CB -0.115 37.887 38.000 0.005 0.000 1.079 333 I HN 0.124 nan 8.210 nan 0.000 0.425 334 L N -0.201 121.025 121.223 0.006 0.000 2.145 334 L HA -0.031 4.313 4.340 0.007 0.000 0.201 334 L C 2.704 179.579 176.870 0.008 0.000 1.075 334 L CA 0.848 55.691 54.840 0.007 0.000 0.773 334 L CB -0.434 41.628 42.059 0.006 0.000 0.936 334 L HN 0.032 nan 8.230 nan 0.000 0.451 335 R N 0.062 120.567 120.500 0.008 0.000 2.091 335 R HA -0.215 4.129 4.340 0.007 0.000 0.238 335 R C 2.036 178.342 176.300 0.009 0.000 1.136 335 R CA 1.737 57.843 56.100 0.009 0.000 0.959 335 R CB -0.426 29.879 30.300 0.008 0.000 0.856 335 R HN 0.308 nan 8.270 nan 0.000 0.437 336 D N 0.901 121.306 120.400 0.008 0.000 2.133 336 D HA -0.200 4.444 4.640 0.007 0.000 0.192 336 D C 1.218 177.523 176.300 0.009 0.000 1.001 336 D CA 1.331 55.336 54.000 0.008 0.000 0.844 336 D CB 0.016 40.820 40.800 0.007 0.000 0.944 336 D HN 0.071 nan 8.370 nan 0.000 0.447 337 K N -0.322 120.084 120.400 0.009 0.000 2.585 337 K HA 0.002 4.326 4.320 0.007 0.000 0.194 337 K C 0.418 177.025 176.600 0.012 0.000 1.037 337 K CA 0.290 56.583 56.287 0.010 0.000 0.964 337 K CB 0.157 32.662 32.500 0.009 0.000 0.787 337 K HN -0.022 nan 8.250 nan 0.000 0.488 338 S N -0.046 115.662 115.700 0.013 0.000 2.809 338 S HA 0.191 4.665 4.470 0.007 0.000 0.248 338 S C 0.519 175.130 174.600 0.018 0.000 1.071 338 S CA -0.521 57.689 58.200 0.017 0.000 1.059 338 S CB 0.521 63.730 63.200 0.016 0.000 0.923 338 S HN 0.122 nan 8.310 nan 0.000 0.516 339 K N 0.984 121.394 120.400 0.016 0.000 2.168 339 K HA 0.270 4.594 4.320 0.007 0.000 0.201 339 K C 0.391 177.003 176.600 0.019 0.000 1.049 339 K CA 0.334 56.631 56.287 0.016 0.000 0.974 339 K CB -0.229 32.278 32.500 0.012 0.000 0.792 339 K HN 0.304 nan 8.250 nan 0.000 0.463 340 I N 2.781 123.362 120.570 0.018 0.000 2.769 340 I HA -0.104 4.070 4.170 0.007 0.000 0.285 340 I C 0.428 176.562 176.117 0.027 0.000 1.173 340 I CA 0.061 61.373 61.300 0.020 0.000 1.389 340 I CB -0.116 37.895 38.000 0.017 0.000 1.404 340 I HN 0.033 nan 8.210 nan 0.000 0.544 341 A N 9.652 132.492 122.820 0.033 0.000 2.488 341 A HA 0.442 4.766 4.320 0.007 0.000 0.249 341 A C -1.928 175.687 177.584 0.051 0.000 1.083 341 A CA -1.076 50.989 52.037 0.048 0.000 0.768 341 A CB -0.626 18.405 19.000 0.052 0.000 1.017 341 A HN 0.557 nan 8.150 nan 0.000 0.496 342 P HA 0.191 nan 4.420 nan 0.000 0.269 342 P C -0.725 176.616 177.300 0.068 0.000 1.209 342 P CA -0.097 63.034 63.100 0.051 0.000 0.776 342 P CB 0.405 32.130 31.700 0.041 0.000 0.876 343 I N 2.527 123.128 120.570 0.053 0.000 2.347 343 I HA 0.034 4.209 4.170 0.007 0.000 0.294 343 I C 0.261 176.411 176.117 0.055 0.000 1.090 343 I CA 0.088 61.424 61.300 0.061 0.000 1.314 343 I CB 0.307 38.335 38.000 0.046 0.000 1.423 343 I HN 0.025 nan 8.210 nan 0.000 0.503 344 V N 7.677 127.644 119.914 0.088 0.000 2.370 344 V HA 0.434 4.558 4.120 0.007 0.000 0.283 344 V C 0.037 176.166 176.094 0.060 0.000 1.023 344 V CA -0.673 61.657 62.300 0.050 0.000 0.857 344 V CB 1.675 33.510 31.823 0.021 0.000 0.985 344 V HN 0.346 nan 8.190 nan 0.000 0.443 345 V N 6.409 126.331 119.914 0.013 0.000 2.495 345 V HA 0.500 4.624 4.120 0.007 0.000 0.298 345 V C -0.191 175.891 176.094 -0.020 0.000 1.031 345 V CA -0.481 61.823 62.300 0.007 0.000 0.871 345 V CB 2.077 33.907 31.823 0.011 0.000 0.988 345 V HN 0.703 nan 8.190 nan 0.000 0.432 346 I N 5.058 125.609 120.570 -0.032 0.000 2.307 346 I HA 0.407 4.581 4.170 0.007 0.000 0.287 346 I C 0.440 176.539 176.117 -0.030 0.000 1.054 346 I CA -0.518 60.760 61.300 -0.038 0.000 1.218 346 I CB 0.904 38.878 38.000 -0.043 0.000 1.398 346 I HN 0.532 nan 8.210 nan 0.000 0.475 347 R N 4.881 125.371 120.500 -0.015 0.000 2.734 347 R HA 0.053 4.397 4.340 0.007 0.000 0.266 347 R C 0.412 176.719 176.300 0.012 0.000 1.044 347 R CA -0.256 55.843 56.100 -0.002 0.000 1.128 347 R CB 0.355 30.655 30.300 -0.001 0.000 1.010 347 R HN 0.531 nan 8.270 nan 0.000 0.461 348 E N 1.439 121.654 120.200 0.025 0.000 2.437 348 E HA 0.048 4.402 4.350 0.007 0.000 0.263 348 E C 0.520 177.156 176.600 0.060 0.000 1.030 348 E CA 0.731 57.163 56.400 0.054 0.000 0.934 348 E CB 0.432 30.169 29.700 0.061 0.000 0.943 348 E HN 0.741 nan 8.360 nan 0.000 0.444 349 G N 2.425 111.291 108.800 0.110 0.000 2.195 349 G HA2 -0.280 3.684 3.960 0.007 0.000 0.246 349 G HA3 -0.280 3.684 3.960 0.007 0.000 0.246 349 G C 0.224 175.157 174.900 0.055 0.000 0.984 349 G CA 0.206 45.350 45.100 0.074 0.000 0.633 349 G HN 0.635 nan 8.290 nan 0.000 0.525 350 S N 0.346 116.079 115.700 0.056 0.000 2.558 350 S HA 0.482 4.956 4.470 0.007 0.000 0.288 350 S C 0.581 175.209 174.600 0.047 0.000 1.318 350 S CA 0.161 58.379 58.200 0.030 0.000 1.056 350 S CB 1.162 64.374 63.200 0.020 0.000 0.853 350 S HN 0.567 nan 8.310 nan 0.000 0.505 351 R N 1.501 121.997 120.500 -0.006 0.000 2.407 351 R HA 0.725 5.070 4.340 0.007 0.000 0.303 351 R C -1.212 175.009 176.300 -0.131 0.000 0.981 351 R CA -0.299 55.769 56.100 -0.055 0.000 0.905 351 R CB 1.160 31.398 30.300 -0.102 0.000 1.099 351 R HN 0.428 nan 8.270 nan 0.000 0.459 352 V N 4.258 124.052 119.914 -0.201 0.000 2.971 352 V HA 0.492 4.616 4.120 0.007 0.000 0.309 352 V C -1.421 174.475 176.094 -0.330 0.000 1.130 352 V CA -0.756 61.438 62.300 -0.178 0.000 0.964 352 V CB 2.056 33.869 31.823 -0.017 0.000 1.029 352 V HN 0.569 nan 8.190 nan 0.000 0.427 353 F N 4.201 124.164 119.950 0.022 0.000 2.415 353 F HA 0.596 5.126 4.527 0.006 0.000 0.348 353 F C 0.313 176.107 175.800 -0.010 0.000 1.119 353 F CA -0.597 57.401 58.000 -0.003 0.000 1.069 353 F CB 1.258 40.266 39.000 0.013 0.000 1.124 353 F HN 0.159 nan 8.300 nan 0.000 0.472 354 I N 2.610 123.239 120.570 0.097 0.000 2.315 354 I HA 0.260 4.434 4.170 0.007 0.000 0.291 354 I C 0.013 176.165 176.117 0.058 0.000 1.006 354 I CA -0.242 61.053 61.300 -0.007 0.000 1.265 354 I CB 1.284 39.092 38.000 -0.321 0.000 1.387 354 I HN 0.472 nan 8.210 nan 0.000 0.475 355 S N 8.213 123.973 115.700 0.099 0.000 2.605 355 S HA 0.534 5.008 4.470 0.007 0.000 0.308 355 S C -2.628 172.030 174.600 0.097 0.000 1.113 355 S CA -1.630 56.620 58.200 0.083 0.000 1.049 355 S CB 1.354 64.597 63.200 0.071 0.000 1.001 355 S HN 0.193 nan 8.310 nan 0.000 0.480 356 P HA 0.271 nan 4.420 nan 0.000 0.271 356 P C 0.036 177.389 177.300 0.088 0.000 1.220 356 P CA -0.300 62.874 63.100 0.123 0.000 0.768 356 P CB 0.414 32.192 31.700 0.129 0.000 0.848 357 N N 0.451 119.199 118.700 0.079 0.000 2.467 357 N HA 0.031 4.775 4.740 0.007 0.000 0.184 357 N C 0.091 175.622 175.510 0.036 0.000 1.106 357 N CA 0.734 53.807 53.050 0.038 0.000 0.892 357 N CB 0.142 38.631 38.487 0.004 0.000 0.969 357 N HN 0.442 nan 8.380 nan 0.000 0.454 358 T N -0.738 113.862 114.554 0.077 0.000 2.841 358 T HA 0.219 4.573 4.350 0.007 0.000 0.296 358 T C -1.066 173.691 174.700 0.094 0.000 1.166 358 T CA -0.912 61.234 62.100 0.077 0.000 1.007 358 T CB 1.778 70.699 68.868 0.089 0.000 1.253 358 T HN -0.195 nan 8.240 nan 0.000 0.511 359 D N 1.215 121.652 120.400 0.061 0.000 2.488 359 D HA 0.257 4.901 4.640 0.007 0.000 0.238 359 D C -0.256 176.077 176.300 0.055 0.000 1.138 359 D CA 0.408 54.442 54.000 0.055 0.000 0.873 359 D CB 0.331 41.149 40.800 0.031 0.000 1.183 359 D HN 0.366 nan 8.370 nan 0.000 0.458 360 I N 2.259 122.861 120.570 0.052 0.000 2.389 360 I HA 0.228 4.402 4.170 0.007 0.000 0.288 360 I C -0.380 175.820 176.117 0.138 0.000 0.999 360 I CA -1.055 60.191 61.300 -0.091 0.000 1.129 360 I CB 1.112 39.009 38.000 -0.172 0.000 1.288 360 I HN 0.133 nan 8.210 nan 0.000 0.444 361 F N 7.256 127.149 119.950 -0.095 0.000 2.404 361 F HA 0.520 5.050 4.527 0.005 0.000 0.345 361 F C -1.059 174.743 175.800 0.003 0.000 1.110 361 F CA -0.628 57.397 58.000 0.043 0.000 1.130 361 F CB 0.672 39.670 39.000 -0.004 0.000 1.129 361 F HN 0.166 nan 8.300 nan 0.000 0.500 362 F N 7.768 127.172 119.950 -0.910 0.000 2.308 362 F HA 0.402 4.933 4.527 0.006 0.000 0.370 362 F C -2.041 173.132 175.800 -1.045 0.000 1.100 362 F CA -2.969 54.589 58.000 -0.736 0.000 1.108 362 F CB 0.257 39.008 39.000 -0.414 0.000 1.293 362 F HN 0.329 nan 8.300 nan 0.000 0.478 363 P HA 0.070 nan 4.420 nan 0.000 0.270 363 P C 0.088 177.293 177.300 -0.157 0.000 1.223 363 P CA -0.101 62.788 63.100 -0.353 0.000 0.785 363 P CB 1.085 32.744 31.700 -0.068 0.000 0.923 364 I N 2.841 123.379 120.570 -0.053 0.000 2.668 364 I HA 0.031 4.205 4.170 0.007 0.000 0.285 364 I C -1.399 174.714 176.117 -0.007 0.000 1.168 364 I CA -1.466 59.825 61.300 -0.016 0.000 1.424 364 I CB -0.623 37.389 38.000 0.019 0.000 1.377 364 I HN 0.224 nan 8.210 nan 0.000 0.560 365 P HA 0.075 nan 4.420 nan 0.000 0.267 365 P C -0.773 176.533 177.300 0.011 0.000 1.205 365 P CA -0.232 62.870 63.100 0.004 0.000 0.765 365 P CB 0.613 32.320 31.700 0.011 0.000 0.828 366 R N 2.669 123.176 120.500 0.011 0.000 2.343 366 R HA 0.196 4.540 4.340 0.007 0.000 0.320 366 R C -0.222 176.086 176.300 0.014 0.000 0.956 366 R CA -0.397 55.712 56.100 0.015 0.000 0.836 366 R CB 0.351 30.661 30.300 0.017 0.000 1.151 366 R HN 0.401 nan 8.270 nan 0.000 0.450 367 E N 3.443 123.652 120.200 0.015 0.000 2.210 367 E HA -0.331 4.023 4.350 0.007 0.000 0.201 367 E C -0.694 175.915 176.600 0.016 0.000 1.339 367 E CA 0.900 57.308 56.400 0.014 0.000 0.699 367 E CB -1.126 28.581 29.700 0.013 0.000 1.126 367 E HN 0.929 nan 8.360 nan 0.000 0.355 368 N N -0.704 118.007 118.700 0.018 0.000 2.741 368 N HA -0.224 4.520 4.740 0.007 0.000 0.251 368 N C -0.562 174.960 175.510 0.020 0.000 1.112 368 N CA 1.839 54.902 53.050 0.022 0.000 0.750 368 N CB -0.409 38.092 38.487 0.022 0.000 1.119 368 N HN 0.668 nan 8.380 nan 0.000 0.561 369 E N -0.324 119.885 120.200 0.015 0.000 2.256 369 E HA 0.591 4.945 4.350 0.007 0.000 0.268 369 E C -1.380 175.218 176.600 -0.003 0.000 0.877 369 E CA -0.776 55.630 56.400 0.009 0.000 0.757 369 E CB 1.656 31.363 29.700 0.012 0.000 1.183 369 E HN -0.009 nan 8.360 nan 0.000 0.418 370 V N 5.790 125.693 119.914 -0.018 0.000 2.443 370 V HA 0.386 4.510 4.120 0.007 0.000 0.293 370 V C -0.306 175.734 176.094 -0.090 0.000 1.021 370 V CA -0.619 61.646 62.300 -0.058 0.000 0.848 370 V CB 1.462 33.246 31.823 -0.065 0.000 0.998 370 V HN 0.673 nan 8.190 nan 0.000 0.424 371 I N 4.733 125.255 120.570 -0.080 0.000 2.287 371 I HA 0.501 4.675 4.170 0.007 0.000 0.290 371 I C 0.947 176.976 176.117 -0.147 0.000 1.069 371 I CA -0.137 61.123 61.300 -0.068 0.000 1.237 371 I CB 1.205 39.204 38.000 -0.001 0.000 1.418 371 I HN 0.705 nan 8.210 nan 0.000 0.481 372 A N 6.249 128.902 122.820 -0.279 0.000 2.445 372 A HA 0.299 4.623 4.320 0.007 0.000 0.242 372 A C 0.026 177.403 177.584 -0.345 0.000 1.075 372 A CA -0.057 51.657 52.037 -0.539 0.000 0.777 372 A CB 0.245 18.710 19.000 -0.892 0.000 1.013 372 A HN 0.731 nan 8.150 nan 0.000 0.493 373 E N 0.233 120.233 120.200 -0.334 0.000 2.187 373 E HA 0.459 4.813 4.350 0.007 0.000 0.268 373 E C -1.714 174.732 176.600 -0.257 0.000 0.896 373 E CA -0.154 56.201 56.400 -0.075 0.000 0.766 373 E CB 1.459 31.261 29.700 0.170 0.000 1.142 373 E HN 0.510 nan 8.360 nan 0.000 0.408 374 F N 3.278 123.239 119.950 0.019 0.000 2.313 374 F HA 0.187 4.719 4.527 0.009 0.000 0.369 374 F C -0.126 175.670 175.800 -0.006 0.000 1.109 374 F CA -0.934 56.993 58.000 -0.121 0.000 1.132 374 F CB 0.581 39.244 39.000 -0.561 0.000 1.291 374 F HN 0.234 nan 8.300 nan 0.000 0.496 375 L N 4.158 125.461 121.223 0.133 0.000 2.451 375 L HA 0.223 4.567 4.340 0.007 0.000 0.272 375 L C 0.506 177.435 176.870 0.099 0.000 1.258 375 L CA -0.014 54.891 54.840 0.108 0.000 1.132 375 L CB -1.758 40.333 42.059 0.052 0.000 1.361 375 L HN 0.681 nan 8.230 nan 0.000 0.438 376 K N 0.000 120.481 120.400 0.135 0.000 2.780 376 K HA 0.000 4.324 4.320 0.007 0.000 0.191 376 K CA 0.000 56.348 56.287 0.102 0.000 0.838 376 K CB 0.000 32.563 32.500 0.105 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543