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 2qgq_1_A DATA FIRST_RESID 135 DATA SEQUENCE EERPYAYVKI SDGCXXXXXX XXXXXXXGSL RSRSIEDITR EVEDLLKEGK DATA SEQUENCE KEIILVAQDT TSYGIDLYRK QALPDLLRRL NSLNGEFWIR VXYLHPDHLT DATA SEQUENCE EEIISAXLEL DKVVKYFDVP VQHGSDKILK LXGRTKSSEE LKKXLSSIRE DATA SEQUENCE RFPDAVLRTS IIVGFPGETE EDFEELKQFV EEIQFDKLGA FVYSDXXXXX DATA SEQUENCE XXXXXXKVDP EXAKRRQEEL LLLQAEISNS RLDRFVGKKL KFLVEGKEGK DATA SEQUENCE FLVGRTWTEA PEVDGVVFVR GKGKIGDFLE VVIKEHDEYD XWGSVI 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.539 176.600 -0.102 0.000 1.382 135 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 135 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 136 E N 0.774 120.914 120.200 -0.100 0.000 2.463 136 E HA 0.152 4.502 4.350 0.001 0.000 0.193 136 E C -0.286 176.231 176.600 -0.139 0.000 1.041 136 E CA -0.049 56.289 56.400 -0.102 0.000 0.879 136 E CB 0.193 29.850 29.700 -0.071 0.000 0.997 136 E HN 0.237 nan 8.360 nan 0.000 0.478 137 R N 2.579 122.959 120.500 -0.200 0.000 2.442 137 R HA 0.105 4.446 4.340 0.001 0.000 0.291 137 R C -1.555 174.564 176.300 -0.302 0.000 1.069 137 R CA -1.053 54.866 56.100 -0.302 0.000 1.022 137 R CB 0.406 30.367 30.300 -0.565 0.000 0.976 137 R HN 0.048 nan 8.270 nan 0.000 0.443 138 P HA -0.067 nan 4.420 nan 0.000 0.245 138 P C -0.830 176.391 177.300 -0.132 0.000 1.212 138 P CA 0.787 63.772 63.100 -0.191 0.000 0.774 138 P CB 0.125 31.698 31.700 -0.211 0.000 0.999 139 Y N -1.312 118.881 120.300 -0.178 0.000 2.630 139 Y HA 0.822 5.373 4.550 0.001 0.000 0.337 139 Y C -1.021 174.746 175.900 -0.222 0.000 1.051 139 Y CA -1.837 56.148 58.100 -0.193 0.000 1.121 139 Y CB 1.108 39.439 38.460 -0.216 0.000 1.299 139 Y HN -0.046 nan 8.280 nan 0.000 0.498 140 A N 1.175 123.957 122.820 -0.064 0.000 2.547 140 A HA 0.628 4.949 4.320 0.001 0.000 0.297 140 A C -2.329 175.188 177.584 -0.110 0.000 1.056 140 A CA -0.874 51.079 52.037 -0.139 0.000 0.688 140 A CB 0.606 19.545 19.000 -0.101 0.000 1.282 140 A HN 0.773 nan 8.150 nan 0.000 0.400 141 Y N 0.592 120.972 120.300 0.134 0.000 2.308 141 Y HA 0.504 5.054 4.550 0.001 0.000 0.329 141 Y C 0.243 176.183 175.900 0.067 0.000 1.111 141 Y CA -0.322 57.849 58.100 0.120 0.000 1.179 141 Y CB 1.825 40.364 38.460 0.131 0.000 1.201 141 Y HN 0.367 nan 8.280 nan 0.000 0.483 142 V N 4.209 124.249 119.914 0.211 0.000 2.443 142 V HA 0.229 4.350 4.120 0.001 0.000 0.293 142 V C -0.389 175.773 176.094 0.112 0.000 1.021 142 V CA -1.442 60.927 62.300 0.116 0.000 0.848 142 V CB 1.458 33.314 31.823 0.055 0.000 0.998 142 V HN 0.611 nan 8.190 nan 0.000 0.424 143 K N 4.835 125.290 120.400 0.092 0.000 2.292 143 K HA 0.323 4.644 4.320 0.001 0.000 0.290 143 K C 1.167 177.810 176.600 0.072 0.000 1.083 143 K CA -0.302 56.030 56.287 0.075 0.000 0.918 143 K CB 0.539 33.069 32.500 0.050 0.000 1.089 143 K HN 0.817 nan 8.250 nan 0.000 0.473 144 I N 0.413 121.029 120.570 0.076 0.000 3.111 144 I HA 0.010 4.181 4.170 0.001 0.000 0.272 144 I C 0.087 176.345 176.117 0.235 0.000 1.268 144 I CA -0.165 61.193 61.300 0.097 0.000 1.467 144 I CB -0.031 37.929 38.000 -0.067 0.000 1.087 144 I HN 0.399 nan 8.210 nan 0.000 0.467 145 S N 0.757 116.551 115.700 0.156 0.000 2.597 145 S HA 0.325 4.796 4.470 0.001 0.000 0.274 145 S C -0.922 173.709 174.600 0.053 0.000 1.132 145 S CA -0.208 58.063 58.200 0.119 0.000 0.835 145 S CB 1.417 64.703 63.200 0.144 0.000 1.092 145 S HN 0.395 nan 8.310 nan 0.000 0.457 146 D N -0.597 119.816 120.400 0.022 0.000 2.620 146 D HA 0.395 5.036 4.640 0.001 0.000 0.260 146 D C 0.802 177.092 176.300 -0.016 0.000 1.367 146 D CA -0.019 53.979 54.000 -0.004 0.000 0.805 146 D CB 0.217 41.013 40.800 -0.007 0.000 1.096 146 D HN 0.769 nan 8.370 nan 0.000 0.488 147 G N -0.676 108.115 108.800 -0.014 0.000 2.531 147 G HA2 0.539 4.500 3.960 0.001 0.000 0.253 147 G HA3 0.539 4.500 3.960 0.001 0.000 0.253 147 G C -0.480 174.402 174.900 -0.029 0.000 1.439 147 G CA -0.272 44.813 45.100 -0.025 0.000 1.056 147 G HN 0.452 nan 8.290 nan 0.000 0.555 163 S N -0.313 115.371 115.700 -0.026 0.000 2.552 163 S HA 0.213 4.684 4.470 0.001 0.000 0.289 163 S C 0.747 175.325 174.600 -0.036 0.000 1.304 163 S CA -0.580 57.601 58.200 -0.031 0.000 1.063 163 S CB 0.185 63.367 63.200 -0.032 0.000 0.848 163 S HN 0.807 nan 8.310 nan 0.000 0.499 164 L N 6.140 127.336 121.223 -0.044 0.000 2.500 164 L HA 0.281 4.622 4.340 0.001 0.000 0.272 164 L C -0.337 176.499 176.870 -0.058 0.000 1.149 164 L CA 0.668 55.478 54.840 -0.050 0.000 0.897 164 L CB -0.135 41.886 42.059 -0.063 0.000 1.178 164 L HN 0.713 nan 8.230 nan 0.000 0.473 165 R N 3.739 124.211 120.500 -0.046 0.000 2.473 165 R HA 0.364 4.705 4.340 0.001 0.000 0.303 165 R C -0.686 175.593 176.300 -0.035 0.000 1.002 165 R CA -0.495 55.574 56.100 -0.051 0.000 0.884 165 R CB 1.625 31.903 30.300 -0.037 0.000 1.173 165 R HN 0.550 nan 8.270 nan 0.000 0.464 166 S N 2.502 118.155 115.700 -0.079 0.000 2.541 166 S HA 0.503 4.974 4.470 0.001 0.000 0.283 166 S C 0.357 174.962 174.600 0.009 0.000 1.196 166 S CA -0.756 57.420 58.200 -0.041 0.000 1.062 166 S CB 1.764 64.778 63.200 -0.311 0.000 1.009 166 S HN 0.280 nan 8.310 nan 0.000 0.502 167 R N 1.235 121.833 120.500 0.163 0.000 2.560 167 R HA 0.363 4.704 4.340 0.001 0.000 0.270 167 R C 0.588 177.015 176.300 0.213 0.000 1.074 167 R CA -0.391 55.792 56.100 0.138 0.000 1.140 167 R CB 0.612 30.996 30.300 0.139 0.000 1.073 167 R HN 0.791 nan 8.270 nan 0.000 0.527 168 S N 1.106 116.892 115.700 0.144 0.000 2.579 168 S HA 0.062 4.533 4.470 0.001 0.000 0.275 168 S C 1.497 176.288 174.600 0.318 0.000 1.345 168 S CA -0.587 57.745 58.200 0.220 0.000 1.031 168 S CB 0.488 63.770 63.200 0.137 0.000 0.892 168 S HN 0.576 nan 8.310 nan 0.000 0.529 169 I N 1.161 121.990 120.570 0.432 0.000 2.208 169 I HA -0.196 3.974 4.170 0.001 0.000 0.245 169 I C 2.467 178.669 176.117 0.143 0.000 1.097 169 I CA 1.675 63.135 61.300 0.266 0.000 1.363 169 I CB -0.502 37.603 38.000 0.176 0.000 1.051 169 I HN 0.691 nan 8.210 nan 0.000 0.413 170 E N 0.741 121.023 120.200 0.136 0.000 2.110 170 E HA -0.205 4.146 4.350 0.001 0.000 0.193 170 E C 1.766 178.405 176.600 0.064 0.000 0.988 170 E CA 1.136 57.585 56.400 0.082 0.000 0.804 170 E CB -0.181 29.564 29.700 0.075 0.000 0.745 170 E HN 0.398 nan 8.360 nan 0.000 0.458 171 D N -0.035 120.412 120.400 0.078 0.000 2.117 171 D HA -0.081 4.560 4.640 0.001 0.000 0.198 171 D C 1.934 178.260 176.300 0.044 0.000 0.982 171 D CA 0.781 54.814 54.000 0.055 0.000 0.828 171 D CB -0.132 40.703 40.800 0.059 0.000 0.967 171 D HN 0.192 nan 8.370 nan 0.000 0.464 172 I N 0.769 121.373 120.570 0.057 0.000 2.286 172 I HA -0.223 3.948 4.170 0.001 0.000 0.248 172 I C 2.243 178.362 176.117 0.003 0.000 1.115 172 I CA 0.961 62.276 61.300 0.026 0.000 1.392 172 I CB -0.320 37.685 38.000 0.009 0.000 1.065 172 I HN -0.038 nan 8.210 nan 0.000 0.418 173 T N 0.373 114.935 114.554 0.012 0.000 2.708 173 T HA -0.161 4.190 4.350 0.001 0.000 0.266 173 T C 2.058 176.748 174.700 -0.015 0.000 1.037 173 T CA 1.257 63.356 62.100 -0.003 0.000 1.146 173 T CB -0.223 68.653 68.868 0.012 0.000 0.865 173 T HN 0.285 nan 8.240 nan 0.000 0.435 174 R N 0.627 121.125 120.500 -0.003 0.000 2.096 174 R HA -0.068 4.273 4.340 0.001 0.000 0.235 174 R C 2.577 178.863 176.300 -0.023 0.000 1.127 174 R CA 1.267 57.360 56.100 -0.011 0.000 0.968 174 R CB -0.161 30.139 30.300 0.000 0.000 0.861 174 R HN 0.542 nan 8.270 nan 0.000 0.440 175 E N 0.361 120.550 120.200 -0.019 0.000 2.047 175 E HA -0.158 4.193 4.350 0.001 0.000 0.191 175 E C 1.887 178.456 176.600 -0.051 0.000 0.987 175 E CA 1.276 57.661 56.400 -0.025 0.000 0.799 175 E CB 0.178 29.871 29.700 -0.011 0.000 0.752 175 E HN 0.081 nan 8.360 nan 0.000 0.449 176 V N 1.345 121.221 119.914 -0.064 0.000 2.343 176 V HA -0.247 3.873 4.120 0.001 0.000 0.247 176 V C 2.445 178.449 176.094 -0.150 0.000 1.051 176 V CA 2.157 64.388 62.300 -0.114 0.000 1.036 176 V CB -0.635 31.112 31.823 -0.126 0.000 0.654 176 V HN 0.314 nan 8.190 nan 0.000 0.451 177 E N 0.828 120.959 120.200 -0.114 0.000 2.085 177 E HA -0.259 4.092 4.350 0.001 0.000 0.194 177 E C 1.743 178.285 176.600 -0.096 0.000 0.994 177 E CA 1.954 58.290 56.400 -0.108 0.000 0.801 177 E CB -0.464 29.199 29.700 -0.062 0.000 0.743 177 E HN 0.605 nan 8.360 nan 0.000 0.453 178 D N -0.527 119.828 120.400 -0.075 0.000 2.144 178 D HA -0.107 4.534 4.640 0.001 0.000 0.199 178 D C 1.950 178.201 176.300 -0.082 0.000 0.984 178 D CA 0.930 54.891 54.000 -0.065 0.000 0.834 178 D CB -0.146 40.626 40.800 -0.048 0.000 0.955 178 D HN 0.230 nan 8.370 nan 0.000 0.465 179 L N -0.089 121.075 121.223 -0.099 0.000 2.046 179 L HA -0.133 4.208 4.340 0.001 0.000 0.208 179 L C 2.352 179.138 176.870 -0.140 0.000 1.077 179 L CA 0.695 55.467 54.840 -0.114 0.000 0.747 179 L CB -0.306 41.681 42.059 -0.120 0.000 0.896 179 L HN 0.100 nan 8.230 nan 0.000 0.432 180 L N -0.595 120.520 121.223 -0.181 0.000 2.141 180 L HA -0.192 4.148 4.340 0.001 0.000 0.209 180 L C 2.535 179.336 176.870 -0.115 0.000 1.094 180 L CA 1.129 55.853 54.840 -0.193 0.000 0.763 180 L CB -0.440 41.446 42.059 -0.288 0.000 0.908 180 L HN 0.210 nan 8.230 nan 0.000 0.437 181 K N 0.486 120.829 120.400 -0.095 0.000 2.148 181 K HA -0.166 4.155 4.320 0.001 0.000 0.204 181 K C 1.691 178.253 176.600 -0.064 0.000 1.050 181 K CA 1.407 57.654 56.287 -0.065 0.000 0.942 181 K CB 0.019 32.487 32.500 -0.054 0.000 0.724 181 K HN 0.492 nan 8.250 nan 0.000 0.446 182 E N -0.469 119.686 120.200 -0.075 0.000 2.489 182 E HA 0.041 4.392 4.350 0.001 0.000 0.193 182 E C 0.724 177.274 176.600 -0.083 0.000 1.057 182 E CA 0.521 56.877 56.400 -0.073 0.000 0.866 182 E CB 0.323 29.979 29.700 -0.074 0.000 0.916 182 E HN 0.272 nan 8.360 nan 0.000 0.500 183 G N 1.154 109.900 108.800 -0.090 0.000 2.179 183 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 183 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 183 G C -0.023 174.801 174.900 -0.127 0.000 0.990 183 G CA -0.150 44.890 45.100 -0.099 0.000 0.646 183 G HN 0.120 nan 8.290 nan 0.000 0.517 184 K N 0.519 120.840 120.400 -0.133 0.000 2.448 184 K HA 0.490 4.811 4.320 0.001 0.000 0.278 184 K C 1.207 177.730 176.600 -0.130 0.000 1.009 184 K CA 0.141 56.343 56.287 -0.143 0.000 0.995 184 K CB 0.635 33.052 32.500 -0.138 0.000 0.917 184 K HN 0.046 nan 8.250 nan 0.000 0.481 185 K N 1.471 121.784 120.400 -0.146 0.000 2.373 185 K HA 0.090 4.411 4.320 0.001 0.000 0.200 185 K C -0.467 176.163 176.600 0.051 0.000 1.054 185 K CA 0.200 56.407 56.287 -0.132 0.000 1.065 185 K CB 0.834 32.992 32.500 -0.569 0.000 0.886 185 K HN 0.658 nan 8.250 nan 0.000 0.546 186 E N 1.383 121.627 120.200 0.073 0.000 2.260 186 E HA 0.263 4.613 4.350 0.001 0.000 0.266 186 E C -1.171 175.508 176.600 0.133 0.000 0.887 186 E CA -0.431 56.102 56.400 0.222 0.000 0.777 186 E CB 1.234 31.088 29.700 0.256 0.000 1.205 186 E HN -0.155 nan 8.360 nan 0.000 0.414 187 I N 6.209 126.872 120.570 0.156 0.000 2.330 187 I HA 0.354 4.525 4.170 0.001 0.000 0.289 187 I C -0.092 176.067 176.117 0.071 0.000 1.001 187 I CA -0.683 60.658 61.300 0.069 0.000 1.193 187 I CB 0.936 38.961 38.000 0.041 0.000 1.345 187 I HN 0.583 nan 8.210 nan 0.000 0.461 188 I N 6.626 127.219 120.570 0.038 0.000 2.359 188 I HA 0.231 4.402 4.170 0.001 0.000 0.284 188 I C -0.442 175.766 176.117 0.153 0.000 1.018 188 I CA -0.898 60.442 61.300 0.068 0.000 1.173 188 I CB 1.351 39.355 38.000 0.007 0.000 1.326 188 I HN 0.206 nan 8.210 nan 0.000 0.462 189 L N 8.130 129.424 121.223 0.118 0.000 2.361 189 L HA 0.353 4.694 4.340 0.001 0.000 0.278 189 L C 0.189 177.178 176.870 0.198 0.000 1.113 189 L CA 0.039 54.948 54.840 0.115 0.000 0.849 189 L CB 1.020 43.104 42.059 0.041 0.000 1.155 189 L HN 0.416 nan 8.230 nan 0.000 0.452 190 V N 1.065 121.110 119.914 0.219 0.000 3.040 190 V HA 1.101 5.222 4.120 0.001 0.000 0.312 190 V C -0.435 175.743 176.094 0.141 0.000 1.115 190 V CA -0.465 62.005 62.300 0.284 0.000 0.998 190 V CB 1.610 33.618 31.823 0.308 0.000 1.042 190 V HN 1.060 nan 8.190 nan 0.000 0.433 191 A N 1.470 124.333 122.820 0.071 0.000 2.489 191 A HA 0.519 4.840 4.320 0.001 0.000 0.293 191 A C 0.196 177.717 177.584 -0.105 0.000 1.004 191 A CA -0.174 51.858 52.037 -0.007 0.000 0.626 191 A CB 0.790 19.840 19.000 0.082 0.000 1.345 191 A HN 0.766 nan 8.150 nan 0.000 0.447 192 Q N 0.093 119.837 119.800 -0.093 0.000 2.112 192 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 192 Q C -0.193 175.819 176.000 0.019 0.000 0.987 192 Q CA 2.250 57.996 55.803 -0.094 0.000 0.858 192 Q CB 0.041 28.749 28.738 -0.049 0.000 0.905 192 Q HN 0.684 nan 8.270 nan 0.000 0.420 193 D N -0.855 119.586 120.400 0.068 0.000 2.323 193 D HA 0.061 4.701 4.640 0.001 0.000 0.242 193 D C 0.536 176.920 176.300 0.141 0.000 1.347 193 D CA 0.110 54.192 54.000 0.137 0.000 0.988 193 D CB 0.801 41.651 40.800 0.084 0.000 1.314 193 D HN 0.038 nan 8.370 nan 0.000 0.564 194 T N -0.431 114.239 114.554 0.193 0.000 2.881 194 T HA -0.190 4.161 4.350 0.001 0.000 0.270 194 T C 1.723 176.536 174.700 0.189 0.000 1.068 194 T CA 1.810 64.023 62.100 0.188 0.000 1.131 194 T CB -0.588 68.388 68.868 0.181 0.000 0.871 194 T HN 0.389 nan 8.240 nan 0.000 0.479 195 T N -0.337 114.326 114.554 0.182 0.000 3.051 195 T HA 0.040 4.391 4.350 0.001 0.000 0.269 195 T C 1.921 176.696 174.700 0.124 0.000 1.127 195 T CA 0.942 63.147 62.100 0.176 0.000 1.107 195 T CB -0.572 68.430 68.868 0.224 0.000 0.898 195 T HN 0.376 nan 8.240 nan 0.000 0.517 196 S N 0.257 115.995 115.700 0.064 0.000 2.575 196 S HA 0.218 4.689 4.470 0.001 0.000 0.215 196 S C 0.198 174.821 174.600 0.038 0.000 0.966 196 S CA -0.779 57.408 58.200 -0.022 0.000 0.911 196 S CB -0.542 62.575 63.200 -0.138 0.000 0.780 196 S HN 0.699 nan 8.310 nan 0.000 0.514 197 Y N 2.481 122.801 120.300 0.034 0.000 2.810 197 Y HA 0.291 4.841 4.550 -0.001 0.000 0.332 197 Y C 1.325 177.283 175.900 0.097 0.000 1.243 197 Y CA 0.953 59.090 58.100 0.061 0.000 1.537 197 Y CB -0.152 38.356 38.460 0.080 0.000 1.265 197 Y HN 0.262 nan 8.280 nan 0.000 0.572 198 G N 4.857 113.121 108.800 -0.894 0.000 2.241 198 G HA2 -0.349 3.612 3.960 0.001 0.000 0.244 198 G HA3 -0.349 3.612 3.960 0.001 0.000 0.244 198 G C 1.037 175.826 174.900 -0.185 0.000 0.998 198 G CA 0.396 45.184 45.100 -0.520 0.000 0.621 198 G HN 0.738 nan 8.290 nan 0.000 0.519 199 I N 2.085 122.569 120.570 -0.143 0.000 2.194 199 I HA -0.169 4.002 4.170 0.001 0.000 0.246 199 I C 2.652 178.706 176.117 -0.105 0.000 1.093 199 I CA 2.184 63.434 61.300 -0.083 0.000 1.355 199 I CB -0.285 37.670 38.000 -0.075 0.000 1.046 199 I HN 0.494 nan 8.210 nan 0.000 0.413 200 D N 0.367 120.677 120.400 -0.149 0.000 2.317 200 D HA -0.137 4.504 4.640 0.001 0.000 0.211 200 D C 1.961 178.143 176.300 -0.195 0.000 0.966 200 D CA 0.812 54.725 54.000 -0.144 0.000 0.876 200 D CB 0.035 40.756 40.800 -0.132 0.000 0.927 200 D HN 0.309 nan 8.370 nan 0.000 0.519 201 L N -1.247 119.791 121.223 -0.309 0.000 2.445 201 L HA 0.189 4.529 4.340 0.001 0.000 0.207 201 L C 1.028 177.586 176.870 -0.520 0.000 1.053 201 L CA 0.695 55.244 54.840 -0.485 0.000 0.841 201 L CB 0.048 41.651 42.059 -0.760 0.000 1.074 201 L HN -0.187 nan 8.230 nan 0.000 0.479 202 Y N -0.354 119.881 120.300 -0.108 0.000 2.467 202 Y HA 0.369 4.922 4.550 0.005 0.000 0.250 202 Y C 0.653 176.523 175.900 -0.051 0.000 1.155 202 Y CA -0.587 57.473 58.100 -0.067 0.000 1.249 202 Y CB 0.073 38.495 38.460 -0.063 0.000 1.146 202 Y HN 0.016 nan 8.280 nan 0.000 0.524 203 R N 0.846 121.366 120.500 0.034 0.000 3.651 203 R HA -0.236 4.105 4.340 0.001 0.000 0.292 203 R C -0.777 175.546 176.300 0.040 0.000 1.161 203 R CA 1.020 57.131 56.100 0.020 0.000 0.787 203 R CB -1.902 28.410 30.300 0.019 0.000 1.249 203 R HN 0.482 nan 8.270 nan 0.000 0.476 204 K N -2.526 117.907 120.400 0.054 0.000 2.736 204 K HA 0.134 4.455 4.320 0.001 0.000 0.290 204 K C -1.356 175.280 176.600 0.061 0.000 1.033 204 K CA -0.929 55.389 56.287 0.052 0.000 0.852 204 K CB 0.601 33.134 32.500 0.054 0.000 1.494 204 K HN 0.033 nan 8.250 nan 0.000 0.378 205 Q N 1.020 120.857 119.800 0.062 0.000 2.409 205 Q HA 0.294 4.635 4.340 0.001 0.000 0.240 205 Q C 0.102 176.171 176.000 0.114 0.000 1.226 205 Q CA 0.260 56.117 55.803 0.089 0.000 0.895 205 Q CB 0.541 29.336 28.738 0.095 0.000 1.491 205 Q HN 0.633 nan 8.270 nan 0.000 0.509 206 A N 3.595 126.507 122.820 0.153 0.000 2.327 206 A HA 0.018 4.339 4.320 0.001 0.000 0.228 206 A C 1.410 179.172 177.584 0.297 0.000 1.275 206 A CA -0.088 52.045 52.037 0.159 0.000 0.875 206 A CB -0.096 18.947 19.000 0.071 0.000 0.925 206 A HN 0.822 nan 8.150 nan 0.000 0.493 207 L N -0.103 121.308 121.223 0.312 0.000 2.079 207 L HA -0.102 4.239 4.340 0.001 0.000 0.210 207 L C -0.706 176.216 176.870 0.087 0.000 1.081 207 L CA 1.841 56.805 54.840 0.208 0.000 0.752 207 L CB -0.918 41.243 42.059 0.170 0.000 0.896 207 L HN 0.248 nan 8.230 nan 0.000 0.433 208 P HA -0.148 nan 4.420 nan 0.000 0.215 208 P C 1.010 178.319 177.300 0.015 0.000 1.157 208 P CA 1.438 64.560 63.100 0.038 0.000 0.868 208 P CB -0.024 31.698 31.700 0.037 0.000 0.788 209 D N -0.735 119.671 120.400 0.011 0.000 2.117 209 D HA -0.134 4.507 4.640 0.001 0.000 0.197 209 D C 1.948 178.240 176.300 -0.014 0.000 0.987 209 D CA 0.958 54.945 54.000 -0.021 0.000 0.829 209 D CB -0.635 40.118 40.800 -0.078 0.000 0.961 209 D HN 0.064 nan 8.370 nan 0.000 0.460 210 L N 1.227 122.453 121.223 0.005 0.000 1.994 210 L HA -0.142 4.199 4.340 0.001 0.000 0.208 210 L C 2.320 179.166 176.870 -0.040 0.000 1.071 210 L CA 1.419 56.234 54.840 -0.040 0.000 0.745 210 L CB -0.726 41.217 42.059 -0.193 0.000 0.892 210 L HN -0.029 nan 8.230 nan 0.000 0.431 211 L N -0.833 120.370 121.223 -0.032 0.000 2.042 211 L HA -0.229 4.112 4.340 0.001 0.000 0.210 211 L C 2.819 179.688 176.870 -0.002 0.000 1.076 211 L CA 1.418 56.248 54.840 -0.017 0.000 0.749 211 L CB -0.563 41.484 42.059 -0.020 0.000 0.893 211 L HN 0.265 nan 8.230 nan 0.000 0.432 212 R N -0.394 120.103 120.500 -0.006 0.000 2.081 212 R HA -0.202 4.139 4.340 0.001 0.000 0.235 212 R C 2.442 178.748 176.300 0.010 0.000 1.131 212 R CA 1.424 57.523 56.100 -0.003 0.000 0.960 212 R CB -0.280 30.014 30.300 -0.009 0.000 0.856 212 R HN 0.151 nan 8.270 nan 0.000 0.436 213 R N 1.236 121.740 120.500 0.008 0.000 2.073 213 R HA -0.075 4.266 4.340 0.001 0.000 0.234 213 R C 2.097 178.422 176.300 0.041 0.000 1.134 213 R CA 1.490 57.601 56.100 0.017 0.000 0.952 213 R CB -0.660 29.646 30.300 0.010 0.000 0.850 213 R HN 0.184 nan 8.270 nan 0.000 0.433 214 L N 0.192 121.443 121.223 0.046 0.000 2.056 214 L HA -0.111 4.230 4.340 0.001 0.000 0.207 214 L C 2.171 179.160 176.870 0.199 0.000 1.078 214 L CA 1.656 56.551 54.840 0.092 0.000 0.749 214 L CB -0.666 41.436 42.059 0.072 0.000 0.901 214 L HN 0.315 nan 8.230 nan 0.000 0.433 215 N N -0.115 118.662 118.700 0.127 0.000 2.205 215 N HA -0.166 4.575 4.740 0.001 0.000 0.186 215 N C 1.709 177.272 175.510 0.089 0.000 1.015 215 N CA 1.356 54.459 53.050 0.088 0.000 0.862 215 N CB 0.061 38.548 38.487 0.000 0.000 0.986 215 N HN 0.093 nan 8.380 nan 0.000 0.429 216 S N -0.321 115.430 115.700 0.084 0.000 2.561 216 S HA 0.125 4.596 4.470 0.001 0.000 0.225 216 S C 0.476 175.143 174.600 0.112 0.000 0.977 216 S CA -0.092 58.149 58.200 0.068 0.000 0.926 216 S CB -0.080 63.144 63.200 0.039 0.000 0.769 216 S HN 0.268 nan 8.310 nan 0.000 0.533 217 L N 2.512 123.849 121.223 0.190 0.000 2.483 217 L HA 0.089 4.430 4.340 0.001 0.000 0.276 217 L C 0.517 177.551 176.870 0.273 0.000 1.213 217 L CA -0.083 54.867 54.840 0.183 0.000 0.843 217 L CB 0.119 42.244 42.059 0.111 0.000 1.107 217 L HN 0.219 nan 8.230 nan 0.000 0.487 218 N N 1.317 120.121 118.700 0.173 0.000 2.492 218 N HA 0.416 5.157 4.740 0.001 0.000 0.262 218 N C 0.172 175.841 175.510 0.264 0.000 1.202 218 N CA 0.422 53.572 53.050 0.166 0.000 0.926 218 N CB 0.777 39.314 38.487 0.084 0.000 1.078 218 N HN 0.793 nan 8.380 nan 0.000 0.454 219 G N 0.860 109.793 108.800 0.221 0.000 2.440 219 G HA2 -0.142 3.819 3.960 0.001 0.000 0.684 219 G HA3 -0.142 3.819 3.960 0.001 0.000 0.684 219 G C -1.331 173.671 174.900 0.170 0.000 1.309 219 G CA -0.912 44.337 45.100 0.248 0.000 0.931 219 G HN 0.637 nan 8.290 nan 0.000 0.612 220 E N -0.133 120.158 120.200 0.151 0.000 2.109 220 E HA 0.694 5.045 4.350 0.001 0.000 0.278 220 E C -0.328 176.401 176.600 0.215 0.000 0.954 220 E CA -0.869 55.535 56.400 0.007 0.000 0.779 220 E CB 0.448 30.160 29.700 0.020 0.000 1.093 220 E HN 1.126 nan 8.360 nan 0.000 0.401 221 F N 1.607 121.603 119.950 0.078 0.000 2.773 221 F HA 0.594 5.121 4.527 0.001 0.000 0.314 221 F C -1.858 174.047 175.800 0.175 0.000 1.160 221 F CA -1.412 56.681 58.000 0.155 0.000 0.920 221 F CB 0.706 39.762 39.000 0.093 0.000 1.323 221 F HN 0.192 nan 8.300 nan 0.000 0.457 222 W N 2.166 123.692 121.300 0.378 0.000 2.570 222 W HA 0.746 5.406 4.660 0.001 0.000 0.337 222 W C -0.902 175.752 176.519 0.226 0.000 1.067 222 W CA -1.869 55.571 57.345 0.158 0.000 1.229 222 W CB 1.763 31.312 29.460 0.149 0.000 1.355 222 W HN 0.462 nan 8.180 nan 0.000 0.555 223 I N 3.155 123.911 120.570 0.311 0.000 2.410 223 I HA 0.352 4.523 4.170 0.001 0.000 0.286 223 I C 0.044 176.188 176.117 0.045 0.000 1.009 223 I CA -0.847 60.567 61.300 0.191 0.000 1.111 223 I CB 1.662 39.753 38.000 0.152 0.000 1.262 223 I HN 0.173 nan 8.210 nan 0.000 0.443 224 R N 5.871 126.386 120.500 0.025 0.000 2.494 224 R HA 0.770 5.111 4.340 0.001 0.000 0.305 224 R C -1.281 175.015 176.300 -0.007 0.000 0.959 224 R CA -0.458 55.608 56.100 -0.057 0.000 0.864 224 R CB 1.920 32.130 30.300 -0.150 0.000 1.159 224 R HN 0.426 nan 8.270 nan 0.000 0.446 228 L N 1.013 122.342 121.223 0.177 0.000 2.395 228 L HA 0.372 4.712 4.340 0.001 0.000 0.269 228 L C 0.129 177.130 176.870 0.218 0.000 1.133 228 L CA -0.398 54.562 54.840 0.201 0.000 0.812 228 L CB 0.784 42.949 42.059 0.177 0.000 1.125 228 L HN 0.418 nan 8.230 nan 0.000 0.452 229 H N 4.069 123.256 119.070 0.194 0.000 2.541 229 H HA 0.220 4.777 4.556 0.001 0.000 0.316 229 H C -1.695 173.739 175.328 0.176 0.000 1.043 229 H CA -1.716 54.459 56.048 0.212 0.000 1.232 229 H CB 1.669 31.636 29.762 0.343 0.000 1.406 229 H HN 0.288 nan 8.280 nan 0.000 0.469 230 P HA -0.210 nan 4.420 nan 0.000 0.216 230 P C 0.573 177.958 177.300 0.142 0.000 1.150 230 P CA 1.222 64.403 63.100 0.135 0.000 0.843 230 P CB 0.550 32.288 31.700 0.063 0.000 0.787 231 D N -1.082 119.444 120.400 0.209 0.000 2.310 231 D HA -0.112 4.529 4.640 0.001 0.000 0.212 231 D C 1.019 177.089 176.300 -0.383 0.000 0.965 231 D CA 1.095 55.014 54.000 -0.134 0.000 0.879 231 D CB -0.474 40.160 40.800 -0.276 0.000 0.921 231 D HN 0.492 nan 8.370 nan 0.000 0.510 232 H N -0.992 118.176 119.070 0.164 0.000 2.784 232 H HA 0.297 4.854 4.556 0.001 0.000 0.273 232 H C 0.414 175.811 175.328 0.115 0.000 1.112 232 H CA -0.379 55.724 56.048 0.093 0.000 1.162 232 H CB 0.750 30.538 29.762 0.043 0.000 1.586 232 H HN -0.054 nan 8.280 nan 0.000 0.548 233 L N 3.869 125.211 121.223 0.198 0.000 2.462 233 L HA 0.095 4.436 4.340 0.001 0.000 0.283 233 L C 0.428 177.373 176.870 0.125 0.000 1.166 233 L CA -0.236 54.708 54.840 0.174 0.000 0.964 233 L CB -0.266 41.893 42.059 0.168 0.000 1.294 233 L HN 0.364 nan 8.230 nan 0.000 0.449 234 T N -1.178 113.449 114.554 0.122 0.000 2.754 234 T HA 0.043 4.394 4.350 0.001 0.000 0.286 234 T C 0.958 175.706 174.700 0.079 0.000 0.997 234 T CA -0.579 61.574 62.100 0.089 0.000 0.982 234 T CB 1.503 70.423 68.868 0.086 0.000 1.027 234 T HN 0.473 nan 8.240 nan 0.000 0.529 235 E N 0.151 120.386 120.200 0.057 0.000 2.208 235 E HA -0.063 4.288 4.350 0.001 0.000 0.193 235 E C 1.852 178.484 176.600 0.053 0.000 0.988 235 E CA 1.097 57.525 56.400 0.047 0.000 0.828 235 E CB -0.399 29.319 29.700 0.031 0.000 0.763 235 E HN 0.748 nan 8.360 nan 0.000 0.478 236 E N 0.029 120.262 120.200 0.054 0.000 2.077 236 E HA -0.109 4.242 4.350 0.001 0.000 0.193 236 E C 2.015 178.652 176.600 0.062 0.000 0.989 236 E CA 1.214 57.645 56.400 0.051 0.000 0.800 236 E CB -0.192 29.537 29.700 0.049 0.000 0.746 236 E HN 0.391 nan 8.360 nan 0.000 0.452 237 I N 0.145 120.766 120.570 0.084 0.000 2.193 237 I HA -0.207 3.964 4.170 0.001 0.000 0.240 237 I C 2.158 178.348 176.117 0.122 0.000 1.084 237 I CA 0.831 62.191 61.300 0.100 0.000 1.365 237 I CB -0.254 37.822 38.000 0.126 0.000 1.064 237 I HN 0.066 nan 8.210 nan 0.000 0.410 238 I N 0.093 120.753 120.570 0.150 0.000 2.151 238 I HA -0.362 3.809 4.170 0.001 0.000 0.243 238 I C 2.795 178.997 176.117 0.141 0.000 1.080 238 I CA 1.570 62.991 61.300 0.202 0.000 1.339 238 I CB -0.414 37.654 38.000 0.113 0.000 1.039 238 I HN 0.206 nan 8.210 nan 0.000 0.409 239 S N 0.248 115.995 115.700 0.079 0.000 2.368 239 S HA -0.040 4.431 4.470 0.001 0.000 0.225 239 S C 1.321 175.939 174.600 0.029 0.000 1.030 239 S CA 0.851 59.078 58.200 0.046 0.000 0.999 239 S CB -0.272 62.946 63.200 0.030 0.000 0.844 239 S HN 0.414 nan 8.310 nan 0.000 0.459 243 E N 1.542 121.694 120.200 -0.079 0.000 2.076 243 E HA 0.017 4.367 4.350 0.001 0.000 0.190 243 E C 0.663 177.204 176.600 -0.099 0.000 0.979 243 E CA 0.307 56.662 56.400 -0.075 0.000 0.807 243 E CB 0.305 29.981 29.700 -0.040 0.000 0.761 243 E HN 0.286 nan 8.360 nan 0.000 0.454 244 L N 2.990 124.151 121.223 -0.104 0.000 2.500 244 L HA -0.010 4.331 4.340 0.001 0.000 0.272 244 L C 0.662 177.435 176.870 -0.162 0.000 1.149 244 L CA -0.473 54.300 54.840 -0.111 0.000 0.897 244 L CB 0.513 42.518 42.059 -0.090 0.000 1.178 244 L HN 0.112 nan 8.230 nan 0.000 0.473 245 D N 2.009 122.315 120.400 -0.156 0.000 2.218 245 D HA -0.134 4.507 4.640 0.001 0.000 0.204 245 D C 1.524 177.690 176.300 -0.223 0.000 0.976 245 D CA 1.442 55.328 54.000 -0.190 0.000 0.853 245 D CB 0.272 40.979 40.800 -0.155 0.000 0.939 245 D HN 0.520 nan 8.370 nan 0.000 0.481 246 K N 0.040 120.308 120.400 -0.220 0.000 2.393 246 K HA 0.113 4.434 4.320 0.001 0.000 0.193 246 K C 0.215 176.721 176.600 -0.155 0.000 1.026 246 K CA -0.046 56.098 56.287 -0.238 0.000 1.064 246 K CB 1.145 33.392 32.500 -0.422 0.000 0.833 246 K HN -0.083 nan 8.250 nan 0.000 0.521 247 V N 3.491 123.296 119.914 -0.182 0.000 2.455 247 V HA 0.038 4.159 4.120 0.001 0.000 0.273 247 V C 0.298 176.199 176.094 -0.323 0.000 1.045 247 V CA -0.851 61.335 62.300 -0.190 0.000 0.976 247 V CB 0.821 32.539 31.823 -0.175 0.000 0.993 247 V HN 0.013 nan 8.190 nan 0.000 0.475 248 V N 3.368 123.075 119.914 -0.345 0.000 2.637 248 V HA 0.327 4.448 4.120 0.001 0.000 0.296 248 V C 0.566 176.413 176.094 -0.412 0.000 1.046 248 V CA -0.813 61.185 62.300 -0.503 0.000 1.066 248 V CB 0.255 31.798 31.823 -0.466 0.000 0.968 248 V HN 0.777 nan 8.190 nan 0.000 0.483 249 K N 4.031 124.093 120.400 -0.564 0.000 3.000 249 K HA 0.242 4.563 4.320 0.001 0.000 0.265 249 K C -0.709 176.036 176.600 0.241 0.000 1.260 249 K CA 0.346 56.474 56.287 -0.265 0.000 1.209 249 K CB -0.959 31.309 32.500 -0.386 0.000 1.484 249 K HN 0.795 nan 8.250 nan 0.000 0.283 250 Y N 0.582 120.791 120.300 -0.151 0.000 2.334 250 Y HA 0.377 4.927 4.550 0.001 0.000 0.336 250 Y C -1.166 174.561 175.900 -0.288 0.000 0.960 250 Y CA -1.567 56.539 58.100 0.010 0.000 1.164 250 Y CB 0.548 39.009 38.460 0.001 0.000 1.155 250 Y HN 0.104 nan 8.280 nan 0.000 0.478 251 F N 4.859 124.731 119.950 -0.130 0.000 2.325 251 F HA 0.228 4.755 4.527 -0.000 0.000 0.369 251 F C -0.258 175.388 175.800 -0.256 0.000 1.095 251 F CA -1.038 56.893 58.000 -0.115 0.000 1.082 251 F CB 0.916 39.905 39.000 -0.018 0.000 1.289 251 F HN 0.457 nan 8.300 nan 0.000 0.462 252 D N 3.441 123.759 120.400 -0.136 0.000 2.468 252 D HA 0.273 4.914 4.640 0.001 0.000 0.218 252 D C -1.074 175.217 176.300 -0.016 0.000 1.155 252 D CA 0.142 54.043 54.000 -0.165 0.000 0.924 252 D CB 1.002 41.697 40.800 -0.174 0.000 1.029 252 D HN 0.299 nan 8.370 nan 0.000 0.515 253 V N 6.158 126.083 119.914 0.018 0.000 2.443 253 V HA 0.434 4.554 4.120 0.001 0.000 0.272 253 V C -2.654 173.442 176.094 0.004 0.000 1.002 253 V CA -1.970 60.363 62.300 0.054 0.000 0.840 253 V CB 1.833 33.734 31.823 0.130 0.000 1.042 253 V HN 0.375 nan 8.190 nan 0.000 0.446 254 P HA 0.103 nan 4.420 nan 0.000 0.270 254 P C 0.787 178.043 177.300 -0.074 0.000 1.242 254 P CA 0.247 63.300 63.100 -0.078 0.000 0.768 254 P CB 1.620 33.280 31.700 -0.066 0.000 0.820 255 V N -0.037 119.853 119.914 -0.041 0.000 3.506 255 V HA -0.070 4.051 4.120 0.001 0.000 0.263 255 V C 1.416 177.499 176.094 -0.017 0.000 1.203 255 V CA 0.472 62.784 62.300 0.019 0.000 1.133 255 V CB -0.866 31.077 31.823 0.200 0.000 0.802 255 V HN 0.460 nan 8.190 nan 0.000 0.459 256 Q N -0.544 119.237 119.800 -0.031 0.000 2.905 256 Q HA -0.276 4.064 4.340 0.001 0.000 0.188 256 Q C 0.535 176.555 176.000 0.035 0.000 2.676 256 Q CA 2.574 58.367 55.803 -0.016 0.000 0.553 256 Q CB -1.233 27.470 28.738 -0.059 0.000 0.513 256 Q HN 0.886 nan 8.270 nan 0.000 0.638 257 H N -2.825 116.173 119.070 -0.121 0.000 2.932 257 H HA 0.446 5.003 4.556 0.001 0.000 0.307 257 H C 0.279 175.340 175.328 -0.444 0.000 1.391 257 H CA 0.605 56.547 56.048 -0.177 0.000 1.130 257 H CB 1.211 30.865 29.762 -0.180 0.000 1.836 257 H HN 0.131 nan 8.280 nan 0.000 0.522 258 G N 0.055 108.599 108.800 -0.427 0.000 2.944 258 G HA2 0.006 3.967 3.960 0.001 0.000 0.223 258 G HA3 0.006 3.967 3.960 0.001 0.000 0.223 258 G C 0.077 174.712 174.900 -0.441 0.000 1.071 258 G CA 0.458 44.859 45.100 -1.165 0.000 0.806 258 G HN 0.399 nan 8.290 nan 0.000 0.538 259 S N 0.664 116.413 115.700 0.081 0.000 2.523 259 S HA 0.225 4.696 4.470 0.001 0.000 0.275 259 S C 0.899 175.432 174.600 -0.110 0.000 1.281 259 S CA -0.485 57.705 58.200 -0.016 0.000 1.050 259 S CB 0.928 64.130 63.200 0.004 0.000 0.937 259 S HN 0.154 nan 8.310 nan 0.000 0.492 260 D N 3.767 124.114 120.400 -0.088 0.000 2.178 260 D HA -0.092 4.549 4.640 0.001 0.000 0.201 260 D C 1.685 177.937 176.300 -0.079 0.000 0.980 260 D CA 1.051 55.004 54.000 -0.079 0.000 0.842 260 D CB 0.075 40.848 40.800 -0.046 0.000 0.948 260 D HN 0.664 nan 8.370 nan 0.000 0.472 261 K N 0.447 120.802 120.400 -0.075 0.000 2.025 261 K HA -0.109 4.212 4.320 0.001 0.000 0.207 261 K C 1.995 178.539 176.600 -0.092 0.000 1.049 261 K CA 0.783 57.032 56.287 -0.063 0.000 0.933 261 K CB 0.116 32.589 32.500 -0.044 0.000 0.714 261 K HN -0.030 nan 8.250 nan 0.000 0.438 262 I N 1.537 121.995 120.570 -0.187 0.000 2.315 262 I HA -0.222 3.949 4.170 0.001 0.000 0.248 262 I C 2.283 178.224 176.117 -0.294 0.000 1.117 262 I CA 1.142 62.273 61.300 -0.283 0.000 1.404 262 I CB -1.111 36.462 38.000 -0.712 0.000 1.071 262 I HN 0.247 nan 8.210 nan 0.000 0.419 263 L N 0.593 121.675 121.223 -0.235 0.000 2.042 263 L HA -0.237 4.104 4.340 0.001 0.000 0.210 263 L C 2.612 179.409 176.870 -0.122 0.000 1.076 263 L CA 1.589 56.325 54.840 -0.172 0.000 0.749 263 L CB -0.470 41.513 42.059 -0.127 0.000 0.893 263 L HN 0.221 nan 8.230 nan 0.000 0.432 264 K N -0.361 119.988 120.400 -0.085 0.000 2.097 264 K HA -0.043 4.278 4.320 0.001 0.000 0.205 264 K C 1.015 177.601 176.600 -0.023 0.000 1.050 264 K CA 0.561 56.822 56.287 -0.043 0.000 0.938 264 K CB -0.084 32.399 32.500 -0.027 0.000 0.718 264 K HN 0.173 nan 8.250 nan 0.000 0.442 268 R N 1.227 121.725 120.500 -0.003 0.000 2.537 268 R HA 0.396 4.737 4.340 0.001 0.000 0.280 268 R C 0.988 177.287 176.300 -0.001 0.000 1.058 268 R CA 0.384 56.493 56.100 0.015 0.000 1.057 268 R CB 0.844 31.132 30.300 -0.020 0.000 0.973 268 R HN 0.129 nan 8.270 nan 0.000 0.438 269 T N 2.446 117.000 114.554 0.001 0.000 2.739 269 T HA -0.002 4.349 4.350 0.001 0.000 0.249 269 T C 0.369 175.061 174.700 -0.014 0.000 1.050 269 T CA 0.564 62.655 62.100 -0.015 0.000 1.165 269 T CB 0.072 68.918 68.868 -0.037 0.000 0.872 269 T HN 0.383 nan 8.240 nan 0.000 0.411 270 K N 2.912 123.305 120.400 -0.012 0.000 2.518 270 K HA 0.172 4.493 4.320 0.001 0.000 0.276 270 K C 0.485 177.086 176.600 0.001 0.000 0.974 270 K CA -0.209 56.078 56.287 0.000 0.000 0.986 270 K CB 0.347 32.855 32.500 0.014 0.000 0.901 270 K HN 0.412 nan 8.250 nan 0.000 0.497 271 S N 0.226 115.930 115.700 0.006 0.000 2.693 271 S HA 0.076 4.547 4.470 0.001 0.000 0.276 271 S C 1.358 175.972 174.600 0.022 0.000 1.192 271 S CA -0.268 57.931 58.200 -0.001 0.000 0.994 271 S CB 1.582 64.783 63.200 0.002 0.000 1.012 271 S HN 0.639 nan 8.310 nan 0.000 0.550 272 S N 0.280 115.977 115.700 -0.004 0.000 2.374 272 S HA -0.231 4.240 4.470 0.001 0.000 0.227 272 S C 1.646 176.359 174.600 0.188 0.000 1.037 272 S CA 1.495 59.730 58.200 0.057 0.000 1.024 272 S CB -0.933 62.227 63.200 -0.066 0.000 0.861 272 S HN 0.842 nan 8.310 nan 0.000 0.456 273 E N 1.848 122.108 120.200 0.100 0.000 2.077 273 E HA -0.155 4.196 4.350 0.001 0.000 0.193 273 E C 2.023 178.663 176.600 0.066 0.000 0.989 273 E CA 1.761 58.209 56.400 0.080 0.000 0.800 273 E CB -0.367 29.359 29.700 0.043 0.000 0.746 273 E HN 0.777 nan 8.360 nan 0.000 0.452 274 E N 0.067 120.301 120.200 0.057 0.000 2.051 274 E HA -0.167 4.184 4.350 0.001 0.000 0.192 274 E C 2.338 178.974 176.600 0.059 0.000 0.991 274 E CA 1.186 57.612 56.400 0.043 0.000 0.799 274 E CB -0.255 29.464 29.700 0.032 0.000 0.748 274 E HN 0.288 nan 8.360 nan 0.000 0.449 275 L N 1.052 122.339 121.223 0.107 0.000 2.043 275 L HA -0.248 4.093 4.340 0.001 0.000 0.212 275 L C 2.418 179.341 176.870 0.088 0.000 1.075 275 L CA 1.508 56.435 54.840 0.144 0.000 0.752 275 L CB -0.372 41.860 42.059 0.289 0.000 0.891 275 L HN 0.057 nan 8.230 nan 0.000 0.432 276 K N -0.301 120.158 120.400 0.097 0.000 2.097 276 K HA -0.121 4.200 4.320 0.001 0.000 0.205 276 K C 1.284 177.846 176.600 -0.064 0.000 1.050 276 K CA 0.709 56.973 56.287 -0.038 0.000 0.938 276 K CB -0.059 32.437 32.500 -0.007 0.000 0.718 276 K HN 0.124 nan 8.250 nan 0.000 0.442 280 S N -0.413 115.177 115.700 -0.184 0.000 2.383 280 S HA -0.177 4.294 4.470 0.001 0.000 0.227 280 S C 1.943 176.467 174.600 -0.126 0.000 1.026 280 S CA 1.663 59.767 58.200 -0.159 0.000 0.981 280 S CB -0.175 62.946 63.200 -0.131 0.000 0.818 280 S HN 0.359 nan 8.310 nan 0.000 0.472 281 S N 1.683 117.317 115.700 -0.110 0.000 2.370 281 S HA -0.053 4.418 4.470 0.001 0.000 0.226 281 S C 1.788 176.331 174.600 -0.096 0.000 1.033 281 S CA 1.381 59.530 58.200 -0.085 0.000 1.011 281 S CB -0.720 62.440 63.200 -0.068 0.000 0.852 281 S HN 0.618 nan 8.310 nan 0.000 0.457 282 I N 1.023 121.498 120.570 -0.159 0.000 2.142 282 I HA -0.161 4.010 4.170 0.001 0.000 0.240 282 I C 2.887 178.943 176.117 -0.102 0.000 1.078 282 I CA 1.148 62.326 61.300 -0.203 0.000 1.343 282 I CB -0.386 37.327 38.000 -0.478 0.000 1.046 282 I HN 0.206 nan 8.210 nan 0.000 0.405 283 R N 0.955 121.381 120.500 -0.123 0.000 2.127 283 R HA -0.166 4.174 4.340 0.001 0.000 0.238 283 R C 2.026 178.290 176.300 -0.059 0.000 1.134 283 R CA 1.307 57.358 56.100 -0.081 0.000 0.975 283 R CB -0.576 29.648 30.300 -0.127 0.000 0.865 283 R HN 0.547 nan 8.270 nan 0.000 0.447 284 E N -0.028 120.135 120.200 -0.061 0.000 2.077 284 E HA -0.151 4.200 4.350 0.001 0.000 0.193 284 E C 2.101 178.693 176.600 -0.013 0.000 0.989 284 E CA 0.985 57.358 56.400 -0.046 0.000 0.800 284 E CB -0.045 29.627 29.700 -0.046 0.000 0.746 284 E HN 0.263 nan 8.360 nan 0.000 0.452 285 R N -0.809 119.702 120.500 0.018 0.000 2.153 285 R HA 0.043 4.384 4.340 0.001 0.000 0.218 285 R C 0.060 176.465 176.300 0.175 0.000 1.072 285 R CA 0.447 56.589 56.100 0.070 0.000 0.990 285 R CB 0.309 30.648 30.300 0.065 0.000 0.889 285 R HN 0.002 nan 8.270 nan 0.000 0.452 286 F N 0.277 120.213 119.950 -0.023 0.000 3.094 286 F HA 0.328 4.856 4.527 0.002 0.000 0.385 286 F C -2.338 173.469 175.800 0.011 0.000 1.231 286 F CA -2.855 55.148 58.000 0.004 0.000 1.207 286 F CB 1.749 40.768 39.000 0.032 0.000 1.703 286 F HN -0.206 nan 8.300 nan 0.000 0.610 287 P HA -0.179 nan 4.420 nan 0.000 0.217 287 P C 0.805 177.958 177.300 -0.244 0.000 1.148 287 P CA 1.559 64.514 63.100 -0.241 0.000 0.834 287 P CB 0.301 31.856 31.700 -0.243 0.000 0.783 288 D N -1.210 118.926 120.400 -0.440 0.000 2.349 288 D HA 0.096 4.737 4.640 0.001 0.000 0.224 288 D C 0.679 177.240 176.300 0.435 0.000 1.029 288 D CA 0.181 54.138 54.000 -0.072 0.000 0.879 288 D CB -0.414 40.400 40.800 0.024 0.000 0.906 288 D HN 0.081 nan 8.370 nan 0.000 0.528 289 A N 0.845 123.953 122.820 0.480 0.000 2.566 289 A HA 0.084 4.405 4.320 0.001 0.000 0.245 289 A C 0.502 178.382 177.584 0.493 0.000 1.056 289 A CA 0.076 52.525 52.037 0.686 0.000 0.757 289 A CB 0.311 19.588 19.000 0.462 0.000 0.979 289 A HN -0.003 nan 8.150 nan 0.000 0.508 290 V N 4.789 125.061 119.914 0.596 0.000 2.461 290 V HA 0.246 4.367 4.120 0.001 0.000 0.275 290 V C 0.227 176.462 176.094 0.236 0.000 1.047 290 V CA 0.044 62.538 62.300 0.323 0.000 0.955 290 V CB 0.786 32.754 31.823 0.241 0.000 0.988 290 V HN 0.663 nan 8.190 nan 0.000 0.471 291 L N 6.447 127.750 121.223 0.133 0.000 2.298 291 L HA 0.636 4.977 4.340 0.001 0.000 0.284 291 L C 0.018 176.986 176.870 0.163 0.000 1.013 291 L CA -0.381 54.551 54.840 0.153 0.000 0.824 291 L CB 1.392 43.497 42.059 0.077 0.000 1.221 291 L HN 0.583 nan 8.230 nan 0.000 0.418 292 R N 2.038 122.550 120.500 0.020 0.000 2.534 292 R HA 0.705 5.046 4.340 0.001 0.000 0.301 292 R C -0.913 175.306 176.300 -0.135 0.000 0.961 292 R CA -0.120 55.913 56.100 -0.113 0.000 0.871 292 R CB 2.166 32.274 30.300 -0.321 0.000 1.170 292 R HN 0.643 nan 8.270 nan 0.000 0.446 293 T N 0.718 115.106 114.554 -0.278 0.000 2.754 293 T HA 0.456 4.807 4.350 0.001 0.000 0.296 293 T C -1.644 172.911 174.700 -0.243 0.000 1.205 293 T CA -0.458 61.435 62.100 -0.345 0.000 1.009 293 T CB 1.730 70.137 68.868 -0.769 0.000 1.368 293 T HN 0.470 nan 8.240 nan 0.000 0.509 294 S N 1.201 116.805 115.700 -0.160 0.000 2.547 294 S HA 0.759 5.230 4.470 0.001 0.000 0.281 294 S C -1.522 173.079 174.600 0.001 0.000 1.118 294 S CA -0.740 57.463 58.200 0.004 0.000 0.947 294 S CB 0.571 63.807 63.200 0.059 0.000 1.053 294 S HN 0.537 nan 8.310 nan 0.000 0.482 295 I N 4.423 125.043 120.570 0.084 0.000 2.569 295 I HA 0.517 4.688 4.170 0.001 0.000 0.296 295 I C -0.562 175.666 176.117 0.186 0.000 1.028 295 I CA -0.861 60.478 61.300 0.065 0.000 1.082 295 I CB 1.832 39.826 38.000 -0.011 0.000 1.264 295 I HN 0.673 nan 8.210 nan 0.000 0.429 296 I N 5.951 126.623 120.570 0.169 0.000 2.390 296 I HA 0.283 4.454 4.170 0.001 0.000 0.283 296 I C -0.112 176.179 176.117 0.290 0.000 1.016 296 I CA -0.842 60.608 61.300 0.249 0.000 1.151 296 I CB 1.651 39.784 38.000 0.222 0.000 1.293 296 I HN 0.282 nan 8.210 nan 0.000 0.458 297 V N 2.266 122.344 119.914 0.272 0.000 2.532 297 V HA 0.929 5.050 4.120 0.001 0.000 0.295 297 V C 0.801 177.050 176.094 0.259 0.000 1.041 297 V CA -0.004 62.461 62.300 0.276 0.000 0.926 297 V CB 1.120 33.071 31.823 0.212 0.000 0.992 297 V HN 1.034 nan 8.190 nan 0.000 0.457 298 G N 2.274 111.216 108.800 0.236 0.000 2.138 298 G HA2 -0.225 3.736 3.960 0.001 0.000 0.193 298 G HA3 -0.225 3.736 3.960 0.001 0.000 0.193 298 G C -0.382 174.626 174.900 0.180 0.000 0.998 298 G CA 0.035 45.245 45.100 0.183 0.000 0.668 298 G HN 1.298 nan 8.290 nan 0.000 0.516 299 F N 2.084 122.026 119.950 -0.013 0.000 2.484 299 F HA 0.545 5.074 4.527 0.002 0.000 0.360 299 F C -1.672 173.949 175.800 -0.299 0.000 1.101 299 F CA -2.302 55.522 58.000 -0.294 0.000 1.251 299 F CB 0.791 39.668 39.000 -0.206 0.000 1.132 299 F HN -0.062 nan 8.300 nan 0.000 0.570 300 P HA 0.135 nan 4.420 nan 0.000 0.255 300 P C 0.256 177.274 177.300 -0.469 0.000 1.173 300 P CA 1.623 64.307 63.100 -0.694 0.000 0.780 300 P CB 0.022 31.233 31.700 -0.815 0.000 0.758 301 G N 2.231 110.901 108.800 -0.216 0.000 2.184 301 G HA2 -0.209 3.752 3.960 0.001 0.000 0.206 301 G HA3 -0.209 3.752 3.960 0.001 0.000 0.206 301 G C 0.082 174.962 174.900 -0.034 0.000 0.995 301 G CA -0.517 44.519 45.100 -0.108 0.000 0.651 301 G HN 0.566 nan 8.290 nan 0.000 0.511 302 E N 2.100 122.295 120.200 -0.009 0.000 2.166 302 E HA 0.454 4.805 4.350 0.001 0.000 0.279 302 E C 0.891 177.525 176.600 0.057 0.000 1.095 302 E CA 0.478 56.912 56.400 0.057 0.000 0.888 302 E CB 0.309 30.087 29.700 0.130 0.000 1.041 302 E HN 0.433 nan 8.360 nan 0.000 0.414 303 T N 1.114 115.709 114.554 0.068 0.000 2.948 303 T HA 0.196 4.547 4.350 0.001 0.000 0.285 303 T C 1.103 175.873 174.700 0.117 0.000 1.019 303 T CA -0.891 61.248 62.100 0.066 0.000 1.013 303 T CB 1.501 70.395 68.868 0.044 0.000 1.117 303 T HN 0.364 nan 8.240 nan 0.000 0.533 304 E N 0.606 120.866 120.200 0.100 0.000 2.147 304 E HA -0.198 4.153 4.350 0.001 0.000 0.199 304 E C 1.814 178.513 176.600 0.166 0.000 1.005 304 E CA 1.662 58.147 56.400 0.142 0.000 0.810 304 E CB -0.093 29.664 29.700 0.095 0.000 0.736 304 E HN 0.812 nan 8.360 nan 0.000 0.460 305 E N 0.139 120.407 120.200 0.112 0.000 2.106 305 E HA -0.152 4.199 4.350 0.001 0.000 0.192 305 E C 1.789 178.454 176.600 0.108 0.000 0.984 305 E CA 0.982 57.437 56.400 0.091 0.000 0.806 305 E CB 0.012 29.747 29.700 0.059 0.000 0.750 305 E HN 0.255 nan 8.360 nan 0.000 0.458 306 D N 0.459 120.939 120.400 0.133 0.000 2.097 306 D HA -0.150 4.491 4.640 0.001 0.000 0.197 306 D C 1.759 178.221 176.300 0.270 0.000 0.984 306 D CA 0.813 54.912 54.000 0.164 0.000 0.826 306 D CB -0.336 40.540 40.800 0.127 0.000 0.973 306 D HN 0.113 nan 8.370 nan 0.000 0.460 307 F N 1.631 121.666 119.950 0.142 0.000 2.216 307 F HA -0.178 4.350 4.527 0.002 0.000 0.300 307 F C 2.314 178.162 175.800 0.080 0.000 1.085 307 F CA 1.081 59.152 58.000 0.118 0.000 1.326 307 F CB 0.310 39.365 39.000 0.091 0.000 1.027 307 F HN -0.200 nan 8.300 nan 0.000 0.497 308 E N 0.844 121.083 120.200 0.065 0.000 2.072 308 E HA -0.194 4.157 4.350 0.001 0.000 0.191 308 E C 1.946 178.513 176.600 -0.055 0.000 0.985 308 E CA 1.797 58.182 56.400 -0.025 0.000 0.801 308 E CB -0.240 29.495 29.700 0.057 0.000 0.750 308 E HN 0.565 nan 8.360 nan 0.000 0.452 309 E N -0.205 119.997 120.200 0.003 0.000 2.106 309 E HA -0.172 4.179 4.350 0.001 0.000 0.192 309 E C 2.023 178.629 176.600 0.010 0.000 0.984 309 E CA 0.915 57.327 56.400 0.020 0.000 0.806 309 E CB -0.186 29.537 29.700 0.037 0.000 0.750 309 E HN 0.197 nan 8.360 nan 0.000 0.458 310 L N 1.782 122.966 121.223 -0.065 0.000 2.046 310 L HA -0.163 4.178 4.340 0.001 0.000 0.208 310 L C 1.839 178.649 176.870 -0.100 0.000 1.077 310 L CA 1.843 56.602 54.840 -0.135 0.000 0.747 310 L CB -0.160 41.676 42.059 -0.372 0.000 0.896 310 L HN -0.112 nan 8.230 nan 0.000 0.432 311 K N -0.556 119.678 120.400 -0.277 0.000 2.057 311 K HA -0.221 4.100 4.320 0.001 0.000 0.207 311 K C 2.001 178.562 176.600 -0.065 0.000 1.049 311 K CA 1.697 57.846 56.287 -0.230 0.000 0.931 311 K CB -0.171 32.136 32.500 -0.323 0.000 0.714 311 K HN 0.584 nan 8.250 nan 0.000 0.440 312 Q N 0.198 119.986 119.800 -0.021 0.000 2.230 312 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 312 Q C 1.778 177.810 176.000 0.055 0.000 0.963 312 Q CA 1.198 57.007 55.803 0.011 0.000 0.866 312 Q CB -0.578 28.171 28.738 0.019 0.000 0.931 312 Q HN 0.236 nan 8.270 nan 0.000 0.452 313 F N 2.022 121.940 119.950 -0.053 0.000 2.075 313 F HA -0.151 4.377 4.527 0.001 0.000 0.297 313 F C 1.971 177.776 175.800 0.008 0.000 1.113 313 F CA 1.805 59.792 58.000 -0.020 0.000 1.218 313 F CB -0.439 38.556 39.000 -0.009 0.000 0.984 313 F HN 0.062 nan 8.300 nan 0.000 0.472 314 V N -1.340 118.610 119.914 0.061 0.000 2.626 314 V HA -0.144 3.977 4.120 0.001 0.000 0.252 314 V C 2.102 178.161 176.094 -0.059 0.000 1.067 314 V CA 1.921 64.239 62.300 0.030 0.000 1.081 314 V CB -0.971 30.919 31.823 0.111 0.000 0.686 314 V HN 0.386 nan 8.190 nan 0.000 0.468 315 E N 1.270 121.434 120.200 -0.061 0.000 2.107 315 E HA -0.180 4.171 4.350 0.001 0.000 0.191 315 E C 2.203 178.732 176.600 -0.118 0.000 0.982 315 E CA 1.801 58.159 56.400 -0.069 0.000 0.809 315 E CB -0.331 29.343 29.700 -0.044 0.000 0.756 315 E HN 0.803 nan 8.360 nan 0.000 0.459 316 E N -0.413 119.694 120.200 -0.155 0.000 2.112 316 E HA -0.067 4.284 4.350 0.001 0.000 0.190 316 E C 2.014 178.445 176.600 -0.281 0.000 0.979 316 E CA 0.971 57.261 56.400 -0.182 0.000 0.814 316 E CB -0.047 29.562 29.700 -0.152 0.000 0.762 316 E HN 0.353 nan 8.360 nan 0.000 0.460 317 I N 0.313 120.620 120.570 -0.439 0.000 2.286 317 I HA -0.171 4.000 4.170 0.001 0.000 0.245 317 I C 0.264 176.053 176.117 -0.546 0.000 1.104 317 I CA 0.455 61.376 61.300 -0.631 0.000 1.397 317 I CB 0.087 37.409 38.000 -1.130 0.000 1.072 317 I HN 0.101 nan 8.210 nan 0.000 0.417 318 Q N 0.524 120.090 119.800 -0.390 0.000 2.456 318 Q HA -0.169 4.171 4.340 0.001 0.000 0.325 318 Q C -0.878 174.985 176.000 -0.227 0.000 1.453 318 Q CA 0.532 56.201 55.803 -0.224 0.000 0.848 318 Q CB -2.087 26.544 28.738 -0.178 0.000 1.123 318 Q HN 0.290 nan 8.270 nan 0.000 0.374 319 F N 0.050 119.926 119.950 -0.122 0.000 2.506 319 F HA -0.013 4.514 4.527 0.001 0.000 0.351 319 F C 1.797 177.546 175.800 -0.086 0.000 1.136 319 F CA 0.540 58.477 58.000 -0.106 0.000 1.298 319 F CB 0.509 39.444 39.000 -0.108 0.000 1.145 319 F HN 0.119 nan 8.300 nan 0.000 0.593 320 D N 0.629 121.097 120.400 0.115 0.000 2.162 320 D HA -0.009 4.632 4.640 0.001 0.000 0.203 320 D C -0.156 176.127 176.300 -0.028 0.000 0.967 320 D CA 1.295 55.319 54.000 0.039 0.000 0.840 320 D CB 0.146 40.973 40.800 0.045 0.000 0.972 320 D HN 0.386 nan 8.370 nan 0.000 0.482 321 K N 0.171 120.554 120.400 -0.027 0.000 2.468 321 K HA 0.648 4.969 4.320 0.001 0.000 0.252 321 K C -1.463 175.054 176.600 -0.139 0.000 0.932 321 K CA -0.685 55.518 56.287 -0.139 0.000 0.794 321 K CB 2.944 35.356 32.500 -0.146 0.000 1.241 321 K HN -0.099 nan 8.250 nan 0.000 0.428 322 L N 0.804 121.918 121.223 -0.182 0.000 2.588 322 L HA 0.565 4.906 4.340 0.001 0.000 0.263 322 L C -1.135 175.647 176.870 -0.146 0.000 0.935 322 L CA -0.396 54.325 54.840 -0.199 0.000 0.891 322 L CB 1.834 43.758 42.059 -0.224 0.000 1.318 322 L HN 0.795 nan 8.230 nan 0.000 0.409 323 G N 2.935 111.684 108.800 -0.085 0.000 2.389 323 G HA2 0.747 4.708 3.960 0.001 0.000 0.328 323 G HA3 0.747 4.708 3.960 0.001 0.000 0.328 323 G C -1.107 173.722 174.900 -0.119 0.000 1.133 323 G CA -0.192 44.843 45.100 -0.109 0.000 0.891 323 G HN 0.860 nan 8.290 nan 0.000 0.485 324 A N 1.281 123.890 122.820 -0.351 0.000 2.311 324 A HA 0.810 5.130 4.320 0.001 0.000 0.306 324 A C -1.212 176.142 177.584 -0.385 0.000 1.189 324 A CA -0.566 51.362 52.037 -0.182 0.000 0.791 324 A CB 0.616 19.571 19.000 -0.075 0.000 1.172 324 A HN 0.505 nan 8.150 nan 0.000 0.481 325 F N 1.242 121.222 119.950 0.049 0.000 2.561 325 F HA 0.599 5.127 4.527 0.001 0.000 0.321 325 F C 0.202 176.057 175.800 0.091 0.000 1.065 325 F CA -1.021 57.014 58.000 0.059 0.000 0.934 325 F CB 2.026 41.055 39.000 0.048 0.000 1.215 325 F HN 0.276 nan 8.300 nan 0.000 0.471 326 V N 2.061 122.135 119.914 0.265 0.000 2.481 326 V HA 0.141 4.262 4.120 0.001 0.000 0.286 326 V C -0.363 175.875 176.094 0.240 0.000 1.042 326 V CA -0.908 61.523 62.300 0.218 0.000 0.928 326 V CB 1.008 32.916 31.823 0.140 0.000 0.986 326 V HN 0.638 nan 8.190 nan 0.000 0.462 327 Y N 3.621 124.018 120.300 0.162 0.000 2.652 327 Y HA 0.315 4.866 4.550 0.001 0.000 0.344 327 Y C 0.644 176.607 175.900 0.104 0.000 1.254 327 Y CA 1.342 59.539 58.100 0.161 0.000 1.480 327 Y CB 0.678 39.256 38.460 0.195 0.000 1.345 327 Y HN 0.732 nan 8.280 nan 0.000 0.617 328 S N 2.465 117.657 115.700 -0.847 0.000 2.567 328 S HA 0.486 4.957 4.470 0.001 0.000 0.270 328 S C -1.885 172.303 174.600 -0.687 0.000 1.152 328 S CA -0.429 57.447 58.200 -0.541 0.000 0.835 328 S CB 0.870 63.940 63.200 -0.217 0.000 1.115 328 S HN 0.826 nan 8.310 nan 0.000 0.459 342 V N 1.652 121.525 119.914 -0.068 0.000 2.581 342 V HA 0.459 4.580 4.120 0.001 0.000 0.303 342 V C -1.169 174.918 176.094 -0.012 0.000 1.041 342 V CA -0.468 61.810 62.300 -0.037 0.000 0.907 342 V CB 1.681 33.484 31.823 -0.033 0.000 0.994 342 V HN 0.227 nan 8.190 nan 0.000 0.442 343 D N 7.051 127.445 120.400 -0.010 0.000 2.339 343 D HA 0.378 5.018 4.640 0.001 0.000 0.245 343 D C -1.437 174.865 176.300 0.003 0.000 1.115 343 D CA -1.039 52.960 54.000 -0.002 0.000 0.917 343 D CB 1.415 42.211 40.800 -0.008 0.000 1.192 343 D HN 0.477 nan 8.370 nan 0.000 0.428 344 P HA -0.080 nan 4.420 nan 0.000 0.225 344 P C 0.018 177.317 177.300 -0.001 0.000 1.156 344 P CA 0.547 63.657 63.100 0.016 0.000 0.787 344 P CB 0.182 31.895 31.700 0.022 0.000 0.802 348 K N 0.985 121.361 120.400 -0.040 0.000 2.031 348 K HA 0.053 4.374 4.320 0.001 0.000 0.205 348 K C 1.976 178.551 176.600 -0.042 0.000 1.049 348 K CA 1.547 57.819 56.287 -0.025 0.000 0.939 348 K CB -0.287 32.206 32.500 -0.013 0.000 0.717 348 K HN 0.527 nan 8.250 nan 0.000 0.438 349 R N 0.162 120.623 120.500 -0.065 0.000 2.105 349 R HA -0.066 4.275 4.340 0.001 0.000 0.239 349 R C 2.459 178.695 176.300 -0.107 0.000 1.135 349 R CA 1.451 57.511 56.100 -0.067 0.000 0.967 349 R CB -0.171 30.086 30.300 -0.072 0.000 0.861 349 R HN 0.140 nan 8.270 nan 0.000 0.442 350 R N 0.207 120.553 120.500 -0.258 0.000 2.092 350 R HA -0.145 4.195 4.340 0.001 0.000 0.231 350 R C 2.403 178.675 176.300 -0.046 0.000 1.119 350 R CA 1.330 57.126 56.100 -0.506 0.000 0.970 350 R CB -0.203 29.498 30.300 -0.998 0.000 0.864 350 R HN 0.341 nan 8.270 nan 0.000 0.440 351 Q N 1.407 121.195 119.800 -0.021 0.000 2.050 351 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 351 Q C 1.807 177.839 176.000 0.053 0.000 0.980 351 Q CA 2.020 57.849 55.803 0.043 0.000 0.840 351 Q CB 0.101 28.848 28.738 0.015 0.000 0.898 351 Q HN 0.521 nan 8.270 nan 0.000 0.424 352 E N -0.336 119.884 120.200 0.034 0.000 2.204 352 E HA -0.212 4.139 4.350 0.001 0.000 0.194 352 E C 1.749 178.394 176.600 0.076 0.000 0.989 352 E CA 1.160 57.585 56.400 0.042 0.000 0.824 352 E CB -0.115 29.600 29.700 0.025 0.000 0.756 352 E HN 0.269 nan 8.360 nan 0.000 0.477 353 E N 1.372 121.642 120.200 0.117 0.000 2.046 353 E HA -0.145 4.206 4.350 0.001 0.000 0.190 353 E C 1.950 178.662 176.600 0.187 0.000 0.982 353 E CA 0.607 57.111 56.400 0.173 0.000 0.800 353 E CB -0.244 29.619 29.700 0.272 0.000 0.756 353 E HN 0.300 nan 8.360 nan 0.000 0.449 354 L N -0.071 121.301 121.223 0.247 0.000 2.042 354 L HA -0.105 4.236 4.340 0.001 0.000 0.210 354 L C 1.994 178.915 176.870 0.086 0.000 1.076 354 L CA 1.493 56.427 54.840 0.158 0.000 0.749 354 L CB -0.638 41.533 42.059 0.186 0.000 0.893 354 L HN 0.244 nan 8.230 nan 0.000 0.432 355 L N -0.997 120.272 121.223 0.076 0.000 2.093 355 L HA -0.131 4.210 4.340 0.001 0.000 0.208 355 L C 2.379 179.297 176.870 0.080 0.000 1.085 355 L CA 1.665 56.541 54.840 0.059 0.000 0.755 355 L CB -1.018 41.064 42.059 0.038 0.000 0.904 355 L HN 0.398 nan 8.230 nan 0.000 0.435 356 L N -1.597 119.672 121.223 0.078 0.000 2.083 356 L HA -0.200 4.141 4.340 0.001 0.000 0.209 356 L C 2.272 179.186 176.870 0.073 0.000 1.083 356 L CA 1.337 56.220 54.840 0.073 0.000 0.752 356 L CB -0.064 42.035 42.059 0.067 0.000 0.899 356 L HN 0.192 nan 8.230 nan 0.000 0.433 357 L N -0.557 120.709 121.223 0.070 0.000 2.072 357 L HA -0.162 4.179 4.340 0.001 0.000 0.205 357 L C 2.646 179.552 176.870 0.060 0.000 1.079 357 L CA 0.966 55.840 54.840 0.055 0.000 0.752 357 L CB -0.470 41.611 42.059 0.038 0.000 0.906 357 L HN 0.342 nan 8.230 nan 0.000 0.436 358 Q N 0.502 120.342 119.800 0.066 0.000 2.124 358 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 358 Q C 2.169 178.239 176.000 0.116 0.000 0.977 358 Q CA 1.860 57.705 55.803 0.070 0.000 0.850 358 Q CB -0.243 28.521 28.738 0.044 0.000 0.901 358 Q HN 0.410 nan 8.270 nan 0.000 0.429 359 A N 0.495 123.408 122.820 0.156 0.000 1.917 359 A HA -0.289 4.031 4.320 0.001 0.000 0.219 359 A C 1.922 179.616 177.584 0.183 0.000 1.182 359 A CA 1.911 54.089 52.037 0.235 0.000 0.633 359 A CB -0.673 18.427 19.000 0.165 0.000 0.819 359 A HN 0.607 nan 8.150 nan 0.000 0.448 360 E N -0.301 119.969 120.200 0.116 0.000 2.031 360 E HA -0.174 4.177 4.350 0.001 0.000 0.193 360 E C 1.945 178.599 176.600 0.089 0.000 0.994 360 E CA 1.422 57.876 56.400 0.090 0.000 0.800 360 E CB -0.356 29.380 29.700 0.059 0.000 0.752 360 E HN 0.713 nan 8.360 nan 0.000 0.447 361 I N 1.037 121.651 120.570 0.074 0.000 2.179 361 I HA -0.276 3.895 4.170 0.001 0.000 0.242 361 I C 2.442 178.598 176.117 0.066 0.000 1.088 361 I CA 0.955 62.286 61.300 0.052 0.000 1.357 361 I CB -0.283 37.739 38.000 0.038 0.000 1.051 361 I HN 0.008 nan 8.210 nan 0.000 0.409 362 S N 0.595 116.355 115.700 0.100 0.000 2.383 362 S HA -0.184 4.287 4.470 0.001 0.000 0.229 362 S C 1.669 176.358 174.600 0.149 0.000 1.030 362 S CA 1.636 59.897 58.200 0.102 0.000 1.002 362 S CB -0.614 62.640 63.200 0.089 0.000 0.829 362 S HN 0.495 nan 8.310 nan 0.000 0.467 363 N N 0.618 119.444 118.700 0.211 0.000 2.142 363 N HA -0.067 4.674 4.740 0.001 0.000 0.186 363 N C 1.946 177.543 175.510 0.144 0.000 1.023 363 N CA 1.075 54.271 53.050 0.243 0.000 0.852 363 N CB -0.165 38.490 38.487 0.280 0.000 0.998 363 N HN 0.272 nan 8.380 nan 0.000 0.424 364 S N 0.985 116.743 115.700 0.097 0.000 2.368 364 S HA -0.082 4.389 4.470 0.001 0.000 0.225 364 S C 1.936 176.536 174.600 0.000 0.000 1.030 364 S CA 0.977 59.206 58.200 0.048 0.000 0.999 364 S CB -0.036 63.178 63.200 0.023 0.000 0.844 364 S HN 0.192 nan 8.310 nan 0.000 0.459 365 R N 0.871 121.367 120.500 -0.007 0.000 2.073 365 R HA 0.048 4.389 4.340 0.001 0.000 0.234 365 R C 2.354 178.639 176.300 -0.024 0.000 1.134 365 R CA 1.158 57.236 56.100 -0.036 0.000 0.952 365 R CB -1.381 28.922 30.300 0.006 0.000 0.850 365 R HN 0.465 nan 8.270 nan 0.000 0.433 366 L N 1.008 122.214 121.223 -0.029 0.000 2.191 366 L HA -0.175 4.166 4.340 0.001 0.000 0.212 366 L C 1.769 178.603 176.870 -0.060 0.000 1.103 366 L CA 1.039 55.822 54.840 -0.095 0.000 0.769 366 L CB -0.423 41.266 42.059 -0.617 0.000 0.908 366 L HN 0.108 nan 8.230 nan 0.000 0.438 367 D N 0.453 120.853 120.400 0.000 0.000 2.144 367 D HA -0.171 4.470 4.640 0.001 0.000 0.199 367 D C 2.010 178.332 176.300 0.036 0.000 0.984 367 D CA 1.051 55.123 54.000 0.120 0.000 0.834 367 D CB -0.127 40.748 40.800 0.125 0.000 0.955 367 D HN 0.473 nan 8.370 nan 0.000 0.465 368 R N -0.279 120.163 120.500 -0.097 0.000 2.339 368 R HA -0.007 4.334 4.340 0.001 0.000 0.199 368 R C 1.109 177.245 176.300 -0.273 0.000 1.018 368 R CA 0.482 56.458 56.100 -0.207 0.000 1.036 368 R CB -0.392 29.717 30.300 -0.319 0.000 0.899 368 R HN 0.123 nan 8.270 nan 0.000 0.473 369 F N 0.792 120.742 119.950 -0.000 0.000 2.678 369 F HA 0.201 4.729 4.527 0.001 0.000 0.291 369 F C 0.816 176.643 175.800 0.045 0.000 1.123 369 F CA -0.723 57.282 58.000 0.009 0.000 1.395 369 F CB 0.384 39.362 39.000 -0.037 0.000 1.121 369 F HN -0.278 nan 8.300 nan 0.000 0.592 370 V N 0.842 120.892 119.914 0.227 0.000 2.694 370 V HA 0.255 4.376 4.120 0.001 0.000 0.306 370 V C 1.345 177.523 176.094 0.140 0.000 1.054 370 V CA 0.859 63.275 62.300 0.192 0.000 1.161 370 V CB -0.057 31.878 31.823 0.186 0.000 0.916 370 V HN 0.635 nan 8.190 nan 0.000 0.490 371 G N 3.242 112.121 108.800 0.131 0.000 2.168 371 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 371 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 371 G C 0.158 175.120 174.900 0.104 0.000 0.997 371 G CA 0.756 45.917 45.100 0.101 0.000 0.708 371 G HN 0.810 nan 8.290 nan 0.000 0.520 372 K N 0.461 120.944 120.400 0.139 0.000 2.208 372 K HA 0.554 4.875 4.320 0.001 0.000 0.247 372 K C 0.400 177.098 176.600 0.164 0.000 0.953 372 K CA -1.111 55.269 56.287 0.154 0.000 0.837 372 K CB 0.740 33.363 32.500 0.205 0.000 1.131 372 K HN 0.083 nan 8.250 nan 0.000 0.431 373 K N 4.705 125.198 120.400 0.155 0.000 2.276 373 K HA 0.299 4.620 4.320 0.001 0.000 0.285 373 K C -0.787 175.935 176.600 0.203 0.000 1.062 373 K CA -0.292 56.087 56.287 0.153 0.000 0.918 373 K CB 0.477 33.051 32.500 0.123 0.000 1.055 373 K HN 0.479 nan 8.250 nan 0.000 0.477 374 L N 1.502 122.849 121.223 0.206 0.000 2.371 374 L HA 0.394 4.734 4.340 0.001 0.000 0.262 374 L C -0.323 176.729 176.870 0.304 0.000 1.006 374 L CA -1.408 53.592 54.840 0.267 0.000 0.818 374 L CB 2.154 44.318 42.059 0.176 0.000 1.354 374 L HN 0.490 nan 8.230 nan 0.000 0.415 375 K N 1.304 121.945 120.400 0.402 0.000 2.298 375 K HA 0.369 4.690 4.320 0.001 0.000 0.280 375 K C -1.267 175.696 176.600 0.605 0.000 1.032 375 K CA 0.274 56.822 56.287 0.436 0.000 0.958 375 K CB 0.500 33.262 32.500 0.437 0.000 0.978 375 K HN 0.373 nan 8.250 nan 0.000 0.472 376 F N 5.356 125.518 119.950 0.353 0.000 2.507 376 F HA 0.402 4.930 4.527 0.001 0.000 0.328 376 F C -1.622 174.325 175.800 0.246 0.000 1.136 376 F CA -1.354 56.826 58.000 0.300 0.000 0.930 376 F CB 0.953 40.050 39.000 0.163 0.000 1.166 376 F HN 0.348 nan 8.300 nan 0.000 0.436 377 L N 7.952 128.918 121.223 -0.428 0.000 2.257 377 L HA 0.525 4.866 4.340 0.001 0.000 0.290 377 L C -1.057 175.309 176.870 -0.840 0.000 1.044 377 L CA -0.521 53.951 54.840 -0.613 0.000 0.810 377 L CB 1.038 42.741 42.059 -0.593 0.000 1.193 377 L HN 0.436 nan 8.230 nan 0.000 0.425 378 V N 6.216 125.832 119.914 -0.497 0.000 2.521 378 V HA 0.163 4.284 4.120 0.001 0.000 0.286 378 V C 0.851 176.816 176.094 -0.215 0.000 1.034 378 V CA 0.089 62.240 62.300 -0.248 0.000 1.045 378 V CB 0.580 32.410 31.823 0.012 0.000 0.974 378 V HN 0.897 nan 8.190 nan 0.000 0.480 379 E N 2.760 122.872 120.200 -0.146 0.000 2.508 379 E HA 0.375 4.726 4.350 0.001 0.000 0.217 379 E C 0.734 177.320 176.600 -0.022 0.000 0.896 379 E CA 0.436 56.783 56.400 -0.088 0.000 1.118 379 E CB 1.470 31.125 29.700 -0.075 0.000 1.133 379 E HN 0.856 nan 8.360 nan 0.000 0.526 380 G N 0.794 109.608 108.800 0.023 0.000 2.559 380 G HA2 0.534 4.495 3.960 0.001 0.000 0.291 380 G HA3 0.534 4.495 3.960 0.001 0.000 0.291 380 G C -1.776 173.190 174.900 0.109 0.000 1.424 380 G CA -0.815 44.319 45.100 0.058 0.000 0.786 380 G HN -0.115 nan 8.290 nan 0.000 0.485 381 K N 0.813 121.279 120.400 0.110 0.000 2.541 381 K HA 0.527 4.848 4.320 0.001 0.000 0.250 381 K C -1.353 175.333 176.600 0.143 0.000 0.950 381 K CA -0.721 55.648 56.287 0.136 0.000 0.805 381 K CB 2.633 35.191 32.500 0.097 0.000 1.166 381 K HN 0.252 nan 8.250 nan 0.000 0.430 382 E N 2.479 122.797 120.200 0.197 0.000 2.437 382 E HA 0.282 4.633 4.350 0.001 0.000 0.238 382 E C 0.484 177.204 176.600 0.199 0.000 0.969 382 E CA -0.191 56.321 56.400 0.187 0.000 0.759 382 E CB 1.400 31.229 29.700 0.215 0.000 1.283 382 E HN 0.839 nan 8.360 nan 0.000 0.416 383 G N 4.028 112.907 108.800 0.133 0.000 2.543 383 G HA2 -0.404 3.557 3.960 0.001 0.000 0.286 383 G HA3 -0.404 3.557 3.960 0.001 0.000 0.286 383 G C 0.667 175.614 174.900 0.077 0.000 1.153 383 G CA 0.409 45.572 45.100 0.106 0.000 0.968 383 G HN 0.448 nan 8.290 nan 0.000 0.544 384 K N -0.001 120.420 120.400 0.035 0.000 2.404 384 K HA 0.378 4.698 4.320 0.001 0.000 0.194 384 K C 0.098 176.573 176.600 -0.208 0.000 1.023 384 K CA -0.014 56.207 56.287 -0.110 0.000 1.094 384 K CB 0.238 32.611 32.500 -0.212 0.000 0.841 384 K HN 0.191 nan 8.250 nan 0.000 0.523 385 F N 0.628 120.630 119.950 0.087 0.000 2.425 385 F HA 0.316 4.844 4.527 0.001 0.000 0.331 385 F C -0.002 175.892 175.800 0.157 0.000 1.085 385 F CA -1.259 56.821 58.000 0.133 0.000 1.028 385 F CB 0.930 40.035 39.000 0.176 0.000 1.177 385 F HN -0.243 nan 8.300 nan 0.000 0.487 386 L N 2.893 124.347 121.223 0.386 0.000 2.307 386 L HA 0.616 4.957 4.340 0.001 0.000 0.284 386 L C -0.778 176.328 176.870 0.394 0.000 1.023 386 L CA -0.679 54.348 54.840 0.312 0.000 0.810 386 L CB 1.664 43.858 42.059 0.225 0.000 1.231 386 L HN 0.395 nan 8.230 nan 0.000 0.423 387 V N 4.513 124.624 119.914 0.328 0.000 2.513 387 V HA 1.016 5.137 4.120 0.001 0.000 0.299 387 V C 0.013 176.192 176.094 0.141 0.000 1.035 387 V CA 0.597 63.005 62.300 0.180 0.000 0.889 387 V CB 1.071 32.949 31.823 0.092 0.000 0.988 387 V HN 0.897 nan 8.190 nan 0.000 0.440 388 G N 6.130 114.942 108.800 0.021 0.000 2.435 388 G HA2 0.530 4.491 3.960 0.001 0.000 0.296 388 G HA3 0.530 4.491 3.960 0.001 0.000 0.296 388 G C -1.507 173.185 174.900 -0.348 0.000 1.240 388 G CA -0.908 43.963 45.100 -0.382 0.000 0.872 388 G HN 0.725 nan 8.290 nan 0.000 0.480 389 R N -0.358 119.843 120.500 -0.499 0.000 2.698 389 R HA 0.642 4.983 4.340 0.001 0.000 0.275 389 R C -0.229 176.064 176.300 -0.010 0.000 1.001 389 R CA -0.525 55.462 56.100 -0.188 0.000 0.896 389 R CB 2.165 32.379 30.300 -0.144 0.000 1.218 389 R HN 0.834 nan 8.270 nan 0.000 0.462 390 T N -1.844 112.729 114.554 0.030 0.000 2.847 390 T HA 0.121 4.472 4.350 0.001 0.000 0.279 390 T C 1.504 176.099 174.700 -0.175 0.000 0.984 390 T CA -0.837 61.308 62.100 0.075 0.000 0.988 390 T CB 0.589 69.355 68.868 -0.171 0.000 1.040 390 T HN 0.858 nan 8.240 nan 0.000 0.528 391 W N 0.653 121.693 121.300 -0.434 0.000 2.364 391 W HA -0.175 4.487 4.660 0.004 0.000 0.281 391 W C 1.275 177.408 176.519 -0.643 0.000 1.219 391 W CA 1.409 58.098 57.345 -1.094 0.000 1.220 391 W CB -1.946 26.845 29.460 -1.115 0.000 1.127 391 W HN 0.795 nan 8.180 nan 0.000 0.556 392 T N -0.862 113.042 114.554 -1.084 0.000 3.098 392 T HA -0.066 4.285 4.350 0.001 0.000 0.266 392 T C 0.422 174.889 174.700 -0.390 0.000 1.145 392 T CA 0.720 62.277 62.100 -0.905 0.000 1.092 392 T CB -0.252 67.922 68.868 -1.157 0.000 0.908 392 T HN -0.002 nan 8.240 nan 0.000 0.526 393 E N 1.231 121.188 120.200 -0.405 0.000 2.176 393 E HA 0.679 5.030 4.350 0.001 0.000 0.267 393 E C -0.570 175.816 176.600 -0.356 0.000 0.893 393 E CA -0.717 55.516 56.400 -0.279 0.000 0.761 393 E CB 1.827 31.392 29.700 -0.225 0.000 1.133 393 E HN 0.387 nan 8.360 nan 0.000 0.409 394 A N 4.648 127.265 122.820 -0.338 0.000 2.304 394 A HA 0.549 4.870 4.320 0.001 0.000 0.271 394 A C -2.120 175.312 177.584 -0.252 0.000 1.091 394 A CA -1.270 50.554 52.037 -0.355 0.000 0.812 394 A CB -0.097 18.772 19.000 -0.218 0.000 1.056 394 A HN 0.343 nan 8.150 nan 0.000 0.489 395 P HA 0.144 nan 4.420 nan 0.000 0.275 395 P C -0.002 177.228 177.300 -0.117 0.000 1.228 395 P CA 0.249 63.141 63.100 -0.346 0.000 0.786 395 P CB 0.972 32.126 31.700 -0.909 0.000 0.927 396 E N 0.097 120.265 120.200 -0.053 0.000 5.235 396 E HA -0.235 4.116 4.350 0.001 0.000 0.181 396 E C 1.269 177.885 176.600 0.027 0.000 1.139 396 E CA 2.287 58.700 56.400 0.021 0.000 1.955 396 E CB -2.115 27.635 29.700 0.084 0.000 1.828 396 E HN 0.532 nan 8.360 nan 0.000 0.385 397 V N -1.875 118.051 119.914 0.021 0.000 3.506 397 V HA 0.136 4.257 4.120 0.001 0.000 0.263 397 V C 1.019 177.127 176.094 0.023 0.000 1.203 397 V CA 1.320 63.642 62.300 0.037 0.000 1.133 397 V CB 0.182 32.034 31.823 0.049 0.000 0.802 397 V HN -0.011 nan 8.190 nan 0.000 0.459 398 D N 0.625 121.022 120.400 -0.005 0.000 2.568 398 D HA 0.567 5.208 4.640 0.001 0.000 0.219 398 D C 0.489 176.776 176.300 -0.021 0.000 1.239 398 D CA 0.539 54.531 54.000 -0.015 0.000 1.096 398 D CB 0.631 41.416 40.800 -0.025 0.000 1.198 398 D HN 0.358 nan 8.370 nan 0.000 0.620 399 G N -0.579 108.194 108.800 -0.046 0.000 2.531 399 G HA2 0.515 4.476 3.960 0.001 0.000 0.313 399 G HA3 0.515 4.476 3.960 0.001 0.000 0.313 399 G C -0.996 173.819 174.900 -0.142 0.000 1.238 399 G CA -0.297 44.771 45.100 -0.055 0.000 0.994 399 G HN 0.236 nan 8.290 nan 0.000 0.493 400 V N -1.074 118.708 119.914 -0.220 0.000 2.960 400 V HA 0.730 4.851 4.120 0.001 0.000 0.315 400 V C -0.915 174.875 176.094 -0.508 0.000 1.087 400 V CA -0.637 61.442 62.300 -0.368 0.000 0.982 400 V CB 2.244 33.782 31.823 -0.475 0.000 1.039 400 V HN 0.533 nan 8.190 nan 0.000 0.437 401 V N 5.578 125.217 119.914 -0.458 0.000 2.448 401 V HA 0.538 4.659 4.120 0.001 0.000 0.295 401 V C -0.940 174.898 176.094 -0.426 0.000 1.025 401 V CA -0.430 61.664 62.300 -0.343 0.000 0.859 401 V CB 1.449 33.319 31.823 0.079 0.000 0.988 401 V HN 0.705 nan 8.190 nan 0.000 0.431 402 F N 3.812 123.567 119.950 -0.324 0.000 2.411 402 F HA 0.679 5.207 4.527 0.002 0.000 0.352 402 F C 0.063 175.860 175.800 -0.005 0.000 1.123 402 F CA -0.680 57.200 58.000 -0.199 0.000 1.044 402 F CB 1.834 40.525 39.000 -0.515 0.000 1.135 402 F HN 0.164 nan 8.300 nan 0.000 0.461 403 V N 4.218 124.261 119.914 0.215 0.000 2.638 403 V HA 0.484 4.605 4.120 0.001 0.000 0.306 403 V C -0.496 175.699 176.094 0.168 0.000 1.052 403 V CA -1.206 61.131 62.300 0.062 0.000 0.885 403 V CB 2.135 33.672 31.823 -0.477 0.000 0.999 403 V HN 0.677 nan 8.190 nan 0.000 0.424 404 R N 3.117 123.670 120.500 0.089 0.000 2.234 404 R HA 0.841 5.182 4.340 0.001 0.000 0.324 404 R C 0.163 176.407 176.300 -0.093 0.000 1.054 404 R CA -0.179 55.831 56.100 -0.150 0.000 0.912 404 R CB 1.264 31.335 30.300 -0.381 0.000 1.030 404 R HN 0.989 nan 8.270 nan 0.000 0.455 405 G N 1.831 110.585 108.800 -0.076 0.000 2.324 405 G HA2 0.120 4.081 3.960 0.001 0.000 0.293 405 G HA3 0.120 4.081 3.960 0.001 0.000 0.293 405 G C -1.602 173.292 174.900 -0.011 0.000 1.297 405 G CA -1.155 43.919 45.100 -0.042 0.000 0.853 405 G HN 0.425 nan 8.290 nan 0.000 0.535 406 K N -0.519 119.882 120.400 0.003 0.000 2.110 406 K HA 0.725 5.046 4.320 0.001 0.000 0.263 406 K C 0.181 176.804 176.600 0.039 0.000 0.975 406 K CA 0.137 56.435 56.287 0.018 0.000 0.895 406 K CB 1.841 34.348 32.500 0.011 0.000 1.060 406 K HN 1.329 nan 8.250 nan 0.000 0.448 407 G N 1.157 109.985 108.800 0.047 0.000 2.340 407 G HA2 0.207 4.168 3.960 0.001 0.000 0.298 407 G HA3 0.207 4.168 3.960 0.001 0.000 0.298 407 G C -1.842 173.087 174.900 0.047 0.000 1.498 407 G CA -0.853 44.282 45.100 0.058 0.000 0.847 407 G HN 0.227 nan 8.290 nan 0.000 0.594 408 K N 0.296 120.713 120.400 0.029 0.000 2.267 408 K HA 0.581 4.902 4.320 0.001 0.000 0.246 408 K C 0.380 176.970 176.600 -0.017 0.000 0.954 408 K CA -1.010 55.281 56.287 0.006 0.000 0.824 408 K CB 2.260 34.755 32.500 -0.009 0.000 1.167 408 K HN 0.549 nan 8.250 nan 0.000 0.431 409 I N 1.131 121.684 120.570 -0.029 0.000 2.775 409 I HA -0.098 4.073 4.170 0.001 0.000 0.290 409 I C 1.405 177.450 176.117 -0.119 0.000 1.203 409 I CA 1.477 62.737 61.300 -0.066 0.000 1.433 409 I CB -0.085 37.881 38.000 -0.056 0.000 1.354 409 I HN 0.987 nan 8.210 nan 0.000 0.579 410 G N 3.963 112.648 108.800 -0.191 0.000 2.195 410 G HA2 -0.233 3.728 3.960 0.001 0.000 0.246 410 G HA3 -0.233 3.728 3.960 0.001 0.000 0.246 410 G C -0.159 174.529 174.900 -0.353 0.000 0.984 410 G CA -0.216 44.721 45.100 -0.272 0.000 0.633 410 G HN 0.636 nan 8.290 nan 0.000 0.525 411 D N -0.277 119.970 120.400 -0.255 0.000 2.225 411 D HA 0.608 5.249 4.640 0.001 0.000 0.249 411 D C 0.080 176.236 176.300 -0.239 0.000 1.052 411 D CA -0.043 53.835 54.000 -0.203 0.000 0.909 411 D CB 0.588 41.356 40.800 -0.052 0.000 1.186 411 D HN 0.142 nan 8.370 nan 0.000 0.431 412 F N 1.646 121.539 119.950 -0.095 0.000 2.408 412 F HA 0.420 4.948 4.527 0.002 0.000 0.344 412 F C 0.128 175.944 175.800 0.027 0.000 1.112 412 F CA -0.610 57.330 58.000 -0.101 0.000 1.096 412 F CB 0.657 39.558 39.000 -0.166 0.000 1.129 412 F HN -0.031 nan 8.300 nan 0.000 0.486 413 L N 2.177 123.614 121.223 0.358 0.000 2.309 413 L HA 0.492 4.833 4.340 0.001 0.000 0.261 413 L C -0.962 176.067 176.870 0.266 0.000 1.021 413 L CA -1.210 53.795 54.840 0.275 0.000 0.823 413 L CB 2.184 44.409 42.059 0.278 0.000 1.366 413 L HN 0.358 nan 8.230 nan 0.000 0.423 414 E N 1.071 121.374 120.200 0.171 0.000 2.134 414 E HA 0.502 4.853 4.350 0.001 0.000 0.278 414 E C -1.112 175.552 176.600 0.107 0.000 0.959 414 E CA -0.292 56.195 56.400 0.146 0.000 0.783 414 E CB 1.553 31.315 29.700 0.104 0.000 1.095 414 E HN 0.361 nan 8.360 nan 0.000 0.399 415 V N 0.934 120.915 119.914 0.112 0.000 3.040 415 V HA 0.755 4.876 4.120 0.001 0.000 0.312 415 V C -0.831 175.305 176.094 0.070 0.000 1.115 415 V CA -0.963 61.359 62.300 0.037 0.000 0.998 415 V CB 2.179 33.954 31.823 -0.080 0.000 1.042 415 V HN 0.283 nan 8.190 nan 0.000 0.433 416 V N 4.314 124.260 119.914 0.054 0.000 2.407 416 V HA 0.454 4.575 4.120 0.001 0.000 0.291 416 V C -0.108 176.040 176.094 0.091 0.000 1.018 416 V CA -0.512 61.838 62.300 0.083 0.000 0.842 416 V CB 1.321 33.190 31.823 0.076 0.000 0.996 416 V HN 0.753 nan 8.190 nan 0.000 0.426 417 I N 4.459 125.098 120.570 0.114 0.000 2.556 417 I HA 0.205 4.376 4.170 0.001 0.000 0.284 417 I C 0.968 177.183 176.117 0.162 0.000 1.114 417 I CA 0.274 61.659 61.300 0.142 0.000 1.418 417 I CB 0.806 38.899 38.000 0.155 0.000 1.394 417 I HN 0.635 nan 8.210 nan 0.000 0.552 418 K N 4.056 124.566 120.400 0.184 0.000 2.313 418 K HA 0.117 4.438 4.320 0.001 0.000 0.197 418 K C -0.008 176.699 176.600 0.177 0.000 1.061 418 K CA 0.625 57.009 56.287 0.162 0.000 0.980 418 K CB 0.593 33.181 32.500 0.147 0.000 0.888 418 K HN 0.808 nan 8.250 nan 0.000 0.502 419 E N -0.789 119.560 120.200 0.249 0.000 2.423 419 E HA 0.237 4.588 4.350 0.001 0.000 0.280 419 E C -1.143 175.709 176.600 0.420 0.000 1.030 419 E CA -1.052 55.487 56.400 0.231 0.000 0.812 419 E CB 1.265 31.024 29.700 0.098 0.000 1.313 419 E HN 0.128 nan 8.360 nan 0.000 0.456 420 H N 0.092 119.343 119.070 0.301 0.000 2.980 420 H HA 0.656 5.213 4.556 0.002 0.000 0.367 420 H C -1.626 173.896 175.328 0.323 0.000 1.206 420 H CA -0.781 55.500 56.048 0.389 0.000 1.126 420 H CB 2.691 32.600 29.762 0.243 0.000 1.838 420 H HN 0.641 nan 8.280 nan 0.000 0.552 421 D N 1.555 122.259 120.400 0.507 0.000 2.878 421 D HA 0.051 4.692 4.640 0.001 0.000 0.211 421 D C -0.488 175.943 176.300 0.217 0.000 1.271 421 D CA -0.189 53.954 54.000 0.239 0.000 0.845 421 D CB 1.524 42.380 40.800 0.094 0.000 1.679 421 D HN 0.717 nan 8.370 nan 0.000 0.536 422 E N 2.765 122.933 120.200 -0.054 0.000 2.586 422 E HA -0.265 4.085 4.350 0.001 0.000 0.259 422 E C -0.266 176.201 176.600 -0.221 0.000 1.107 422 E CA 1.007 57.240 56.400 -0.279 0.000 0.754 422 E CB -1.456 28.214 29.700 -0.050 0.000 1.335 422 E HN 0.652 nan 8.360 nan 0.000 0.411 423 Y N -3.570 116.842 120.300 0.187 0.000 4.929 423 Y HA -0.276 4.275 4.550 0.002 0.000 0.252 423 Y C 0.681 176.617 175.900 0.060 0.000 0.950 423 Y CA 1.106 59.271 58.100 0.109 0.000 1.935 423 Y CB -1.741 36.751 38.460 0.053 0.000 1.440 423 Y HN 0.172 nan 8.280 nan 0.000 0.567 427 G N 0.876 109.843 108.800 0.278 0.000 2.846 427 G HA2 0.770 4.731 3.960 0.001 0.000 0.299 427 G HA3 0.770 4.731 3.960 0.001 0.000 0.299 427 G C -1.321 173.654 174.900 0.125 0.000 1.242 427 G CA -0.540 44.661 45.100 0.168 0.000 0.800 427 G HN 0.192 nan 8.290 nan 0.000 0.538 428 S N -1.109 114.618 115.700 0.045 0.000 2.556 428 S HA 0.574 5.045 4.470 0.001 0.000 0.271 428 S C -0.350 174.232 174.600 -0.030 0.000 1.135 428 S CA -0.444 57.763 58.200 0.010 0.000 0.858 428 S CB 1.597 64.816 63.200 0.032 0.000 1.114 428 S HN 1.488 nan 8.310 nan 0.000 0.468 429 V N 1.246 121.132 119.914 -0.047 0.000 2.572 429 V HA 0.558 4.679 4.120 0.001 0.000 0.291 429 V C -0.298 175.798 176.094 0.003 0.000 1.039 429 V CA -0.007 62.274 62.300 -0.032 0.000 1.055 429 V CB -0.512 31.296 31.823 -0.025 0.000 0.969 429 V HN 0.671 nan 8.190 nan 0.000 0.482 430 I N 0.000 120.583 120.570 0.022 0.000 2.984 430 I HA 0.000 4.171 4.170 0.001 0.000 0.288 430 I CA 0.000 61.319 61.300 0.032 0.000 1.566 430 I CB 0.000 38.024 38.000 0.040 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494