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_E DATA FIRST_RESID 136 DATA SEQUENCE ERPYAYVKIS DGXXXXXXXX XXXXXXGSLR SRSIEDITRE VEDLLKEGKK DATA SEQUENCE EIILVAQDTT SYGIDLYRKQ ALPDLLRRLN SLNGEFWIRV XYLHPDHLTE DATA SEQUENCE EIISAXLELD KVVKYFDVPV QHGSDKILKL XGRTKSSEEL KKXLSSIRER DATA SEQUENCE FPDAVLRTSI IVGFPGETEE DFEELKQFVE EIQFDKLGAF VYSDXXXXXX DATA SEQUENCE XXXXXKVDPE XAKRRQEELL LLQAEISNSR LDRFVGKKLK FLVEGKEGKF DATA SEQUENCE LVGRTWTEAP EVDGVVFVRG KGKIGDFLEV VIKEHDEYDX WGSVI 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 136 E HA 0.000 nan 4.350 nan 0.000 0.291 136 E C 0.000 176.522 176.600 -0.130 0.000 1.382 136 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 136 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 137 R N 3.020 123.410 120.500 -0.184 0.000 2.537 137 R HA 0.172 4.511 4.340 -0.001 0.000 0.280 137 R C -1.499 174.637 176.300 -0.274 0.000 1.058 137 R CA -0.515 55.424 56.100 -0.268 0.000 1.057 137 R CB 0.645 30.638 30.300 -0.512 0.000 0.973 137 R HN 0.046 nan 8.270 nan 0.000 0.438 138 P HA -0.075 nan 4.420 nan 0.000 0.241 138 P C -0.824 176.399 177.300 -0.128 0.000 1.191 138 P CA 0.866 63.858 63.100 -0.179 0.000 0.771 138 P CB 0.166 31.744 31.700 -0.203 0.000 0.929 139 Y N -1.002 119.190 120.300 -0.180 0.000 2.598 139 Y HA 0.811 5.360 4.550 -0.001 0.000 0.340 139 Y C -0.933 174.831 175.900 -0.226 0.000 1.038 139 Y CA -1.906 56.076 58.100 -0.197 0.000 1.100 139 Y CB 1.133 39.460 38.460 -0.222 0.000 1.281 139 Y HN -0.046 nan 8.280 nan 0.000 0.488 140 A N 1.507 124.251 122.820 -0.126 0.000 2.520 140 A HA 0.638 4.957 4.320 -0.001 0.000 0.298 140 A C -2.272 175.231 177.584 -0.135 0.000 1.051 140 A CA -0.880 51.046 52.037 -0.184 0.000 0.690 140 A CB 0.628 19.555 19.000 -0.121 0.000 1.281 140 A HN 0.780 nan 8.150 nan 0.000 0.402 141 Y N 0.583 120.952 120.300 0.115 0.000 2.308 141 Y HA 0.500 5.049 4.550 -0.001 0.000 0.329 141 Y C 0.247 176.186 175.900 0.065 0.000 1.111 141 Y CA -0.291 57.879 58.100 0.117 0.000 1.179 141 Y CB 1.810 40.349 38.460 0.131 0.000 1.201 141 Y HN 0.362 nan 8.280 nan 0.000 0.483 142 V N 4.131 124.173 119.914 0.213 0.000 2.409 142 V HA 0.232 4.352 4.120 -0.001 0.000 0.290 142 V C -0.413 175.752 176.094 0.118 0.000 1.017 142 V CA -1.432 60.940 62.300 0.118 0.000 0.841 142 V CB 1.457 33.315 31.823 0.058 0.000 1.003 142 V HN 0.608 nan 8.190 nan 0.000 0.426 143 K N 4.798 125.257 120.400 0.099 0.000 2.292 143 K HA 0.336 4.655 4.320 -0.001 0.000 0.290 143 K C 1.155 177.802 176.600 0.079 0.000 1.083 143 K CA -0.292 56.046 56.287 0.085 0.000 0.918 143 K CB 0.545 33.082 32.500 0.062 0.000 1.089 143 K HN 0.820 nan 8.250 nan 0.000 0.473 144 I N -0.413 120.206 120.570 0.081 0.000 3.251 144 I HA 0.080 4.249 4.170 -0.001 0.000 0.277 144 I C -0.206 176.054 176.117 0.239 0.000 1.268 144 I CA -0.042 61.315 61.300 0.095 0.000 1.449 144 I CB 0.367 38.317 38.000 -0.084 0.000 1.083 144 I HN 0.168 nan 8.210 nan 0.000 0.464 145 S N 0.678 116.480 115.700 0.171 0.000 2.565 145 S HA 0.332 4.801 4.470 -0.001 0.000 0.269 145 S C -0.938 173.705 174.600 0.073 0.000 1.153 145 S CA -0.430 57.857 58.200 0.145 0.000 0.835 145 S CB 2.015 65.318 63.200 0.173 0.000 1.122 145 S HN 0.501 nan 8.310 nan 0.000 0.462 146 D N -0.803 119.624 120.400 0.045 0.000 2.556 146 D HA 0.309 4.948 4.640 -0.001 0.000 0.237 146 D C 0.750 177.054 176.300 0.005 0.000 1.296 146 D CA -0.318 53.693 54.000 0.017 0.000 0.807 146 D CB -0.059 40.749 40.800 0.013 0.000 1.084 146 D HN 0.570 nan 8.370 nan 0.000 0.510 163 S N 0.314 116.007 115.700 -0.013 0.000 2.560 163 S HA 0.295 4.764 4.470 -0.001 0.000 0.284 163 S C 0.585 175.174 174.600 -0.018 0.000 1.327 163 S CA -0.531 57.659 58.200 -0.017 0.000 1.055 163 S CB 0.123 63.310 63.200 -0.021 0.000 0.868 163 S HN 0.775 nan 8.310 nan 0.000 0.506 164 L N 6.051 127.260 121.223 -0.023 0.000 2.477 164 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 164 L C -0.417 176.433 176.870 -0.033 0.000 1.157 164 L CA 0.524 55.351 54.840 -0.022 0.000 0.889 164 L CB -0.033 42.008 42.059 -0.030 0.000 1.158 164 L HN 0.724 nan 8.230 nan 0.000 0.473 165 R N 3.877 124.364 120.500 -0.020 0.000 2.422 165 R HA 0.353 4.693 4.340 -0.001 0.000 0.307 165 R C -0.647 175.648 176.300 -0.007 0.000 1.004 165 R CA -0.507 55.576 56.100 -0.028 0.000 0.882 165 R CB 1.461 31.750 30.300 -0.018 0.000 1.164 165 R HN 0.540 nan 8.270 nan 0.000 0.489 166 S N 2.489 118.161 115.700 -0.046 0.000 2.554 166 S HA 0.474 4.944 4.470 -0.001 0.000 0.278 166 S C 0.408 175.033 174.600 0.042 0.000 1.242 166 S CA -0.708 57.491 58.200 -0.002 0.000 1.051 166 S CB 1.620 64.667 63.200 -0.255 0.000 0.986 166 S HN 0.281 nan 8.310 nan 0.000 0.502 167 R N 1.238 121.856 120.500 0.197 0.000 2.560 167 R HA 0.349 4.688 4.340 -0.001 0.000 0.270 167 R C 0.545 176.991 176.300 0.244 0.000 1.074 167 R CA -0.393 55.806 56.100 0.165 0.000 1.140 167 R CB 0.601 30.996 30.300 0.157 0.000 1.073 167 R HN 0.777 nan 8.270 nan 0.000 0.527 168 S N 1.147 116.947 115.700 0.166 0.000 2.579 168 S HA 0.066 4.536 4.470 -0.001 0.000 0.275 168 S C 1.496 176.293 174.600 0.328 0.000 1.345 168 S CA -0.595 57.750 58.200 0.242 0.000 1.031 168 S CB 0.482 63.769 63.200 0.146 0.000 0.892 168 S HN 0.576 nan 8.310 nan 0.000 0.529 169 I N 1.630 122.461 120.570 0.436 0.000 2.264 169 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 169 I C 2.520 178.723 176.117 0.143 0.000 1.111 169 I CA 1.530 62.987 61.300 0.262 0.000 1.382 169 I CB -0.507 37.589 38.000 0.160 0.000 1.060 169 I HN 0.771 nan 8.210 nan 0.000 0.418 170 E N 0.703 120.987 120.200 0.140 0.000 2.077 170 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 170 E C 1.450 178.091 176.600 0.068 0.000 0.989 170 E CA 1.294 57.746 56.400 0.086 0.000 0.800 170 E CB -0.609 29.139 29.700 0.080 0.000 0.746 170 E HN 0.499 nan 8.360 nan 0.000 0.452 171 D N 1.098 121.547 120.400 0.082 0.000 2.117 171 D HA -0.026 4.613 4.640 -0.001 0.000 0.198 171 D C 2.234 178.562 176.300 0.048 0.000 0.982 171 D CA 0.657 54.693 54.000 0.059 0.000 0.828 171 D CB -0.192 40.646 40.800 0.063 0.000 0.967 171 D HN 0.215 nan 8.370 nan 0.000 0.464 172 I N 0.756 121.363 120.570 0.061 0.000 2.315 172 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 172 I C 2.244 178.365 176.117 0.006 0.000 1.117 172 I CA 0.944 62.262 61.300 0.030 0.000 1.404 172 I CB -0.304 37.705 38.000 0.014 0.000 1.071 172 I HN -0.040 nan 8.210 nan 0.000 0.419 173 T N 0.444 115.007 114.554 0.015 0.000 2.708 173 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 173 T C 2.046 176.739 174.700 -0.013 0.000 1.037 173 T CA 1.282 63.382 62.100 -0.000 0.000 1.146 173 T CB -0.231 68.646 68.868 0.015 0.000 0.865 173 T HN 0.289 nan 8.240 nan 0.000 0.435 174 R N 0.624 121.124 120.500 -0.001 0.000 2.096 174 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 174 R C 2.587 178.873 176.300 -0.022 0.000 1.127 174 R CA 1.279 57.373 56.100 -0.009 0.000 0.968 174 R CB -0.173 30.128 30.300 0.002 0.000 0.861 174 R HN 0.553 nan 8.270 nan 0.000 0.440 175 E N 0.481 120.670 120.200 -0.017 0.000 2.047 175 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 175 E C 1.883 178.452 176.600 -0.051 0.000 0.987 175 E CA 1.251 57.636 56.400 -0.025 0.000 0.799 175 E CB 0.171 29.866 29.700 -0.009 0.000 0.752 175 E HN 0.079 nan 8.360 nan 0.000 0.449 176 V N 1.380 121.256 119.914 -0.064 0.000 2.343 176 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 176 V C 2.452 178.455 176.094 -0.152 0.000 1.051 176 V CA 2.146 64.377 62.300 -0.115 0.000 1.036 176 V CB -0.626 31.124 31.823 -0.122 0.000 0.654 176 V HN 0.316 nan 8.190 nan 0.000 0.451 177 E N 0.736 120.869 120.200 -0.113 0.000 2.085 177 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 177 E C 1.748 178.290 176.600 -0.096 0.000 0.994 177 E CA 1.815 58.151 56.400 -0.107 0.000 0.801 177 E CB -0.425 29.239 29.700 -0.060 0.000 0.743 177 E HN 0.584 nan 8.360 nan 0.000 0.453 178 D N -0.603 119.752 120.400 -0.076 0.000 2.144 178 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 178 D C 1.926 178.177 176.300 -0.082 0.000 0.978 178 D CA 0.739 54.700 54.000 -0.065 0.000 0.833 178 D CB -0.093 40.679 40.800 -0.047 0.000 0.961 178 D HN 0.240 nan 8.370 nan 0.000 0.470 179 L N -0.072 121.091 121.223 -0.101 0.000 2.056 179 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 179 L C 2.394 179.180 176.870 -0.140 0.000 1.078 179 L CA 0.627 55.398 54.840 -0.115 0.000 0.749 179 L CB -0.299 41.687 42.059 -0.121 0.000 0.901 179 L HN 0.074 nan 8.230 nan 0.000 0.433 180 L N -0.128 120.985 121.223 -0.183 0.000 2.131 180 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 180 L C 2.649 179.449 176.870 -0.116 0.000 1.092 180 L CA 1.239 55.961 54.840 -0.197 0.000 0.759 180 L CB -0.490 41.394 42.059 -0.291 0.000 0.903 180 L HN 0.270 nan 8.230 nan 0.000 0.435 181 K N 1.042 121.385 120.400 -0.095 0.000 2.148 181 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 181 K C 1.749 178.312 176.600 -0.062 0.000 1.050 181 K CA 1.483 57.731 56.287 -0.065 0.000 0.942 181 K CB 0.106 32.574 32.500 -0.054 0.000 0.724 181 K HN 0.504 nan 8.250 nan 0.000 0.446 182 E N -1.185 118.971 120.200 -0.073 0.000 2.489 182 E HA 0.066 4.415 4.350 -0.001 0.000 0.193 182 E C 0.750 177.302 176.600 -0.080 0.000 1.057 182 E CA 0.496 56.854 56.400 -0.070 0.000 0.866 182 E CB 0.408 30.065 29.700 -0.072 0.000 0.916 182 E HN 0.410 nan 8.360 nan 0.000 0.500 183 G N 1.115 109.863 108.800 -0.085 0.000 2.179 183 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 183 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 183 G C 0.026 174.855 174.900 -0.119 0.000 0.990 183 G CA -0.163 44.881 45.100 -0.093 0.000 0.646 183 G HN 0.123 nan 8.290 nan 0.000 0.517 184 K N 0.602 120.926 120.400 -0.127 0.000 2.436 184 K HA 0.466 4.786 4.320 -0.001 0.000 0.275 184 K C 1.218 177.746 176.600 -0.119 0.000 0.999 184 K CA 0.251 56.456 56.287 -0.138 0.000 0.980 184 K CB 0.586 33.004 32.500 -0.137 0.000 0.919 184 K HN 0.069 nan 8.250 nan 0.000 0.484 185 K N 1.508 121.830 120.400 -0.131 0.000 2.402 185 K HA 0.088 4.408 4.320 -0.001 0.000 0.203 185 K C -0.476 176.168 176.600 0.073 0.000 1.077 185 K CA 0.172 56.403 56.287 -0.094 0.000 1.051 185 K CB 0.880 33.069 32.500 -0.518 0.000 0.907 185 K HN 0.660 nan 8.250 nan 0.000 0.554 186 E N 1.352 121.597 120.200 0.075 0.000 2.260 186 E HA 0.276 4.625 4.350 -0.001 0.000 0.266 186 E C -1.198 175.480 176.600 0.130 0.000 0.887 186 E CA -0.443 56.088 56.400 0.218 0.000 0.777 186 E CB 1.265 31.111 29.700 0.244 0.000 1.205 186 E HN -0.153 nan 8.360 nan 0.000 0.414 187 I N 6.349 127.014 120.570 0.158 0.000 2.354 187 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 187 I C -0.192 175.970 176.117 0.076 0.000 1.007 187 I CA -0.657 60.685 61.300 0.070 0.000 1.167 187 I CB 0.974 38.999 38.000 0.042 0.000 1.320 187 I HN 0.593 nan 8.210 nan 0.000 0.458 188 I N 6.582 127.178 120.570 0.043 0.000 2.330 188 I HA 0.226 4.395 4.170 -0.001 0.000 0.286 188 I C -0.408 175.805 176.117 0.159 0.000 1.025 188 I CA -0.895 60.450 61.300 0.076 0.000 1.197 188 I CB 1.214 39.227 38.000 0.023 0.000 1.358 188 I HN 0.186 nan 8.210 nan 0.000 0.467 189 L N 8.141 129.439 121.223 0.125 0.000 2.361 189 L HA 0.360 4.699 4.340 -0.001 0.000 0.278 189 L C 0.226 177.218 176.870 0.203 0.000 1.113 189 L CA -0.020 54.893 54.840 0.122 0.000 0.849 189 L CB 0.955 43.042 42.059 0.047 0.000 1.155 189 L HN 0.411 nan 8.230 nan 0.000 0.452 190 V N 0.942 120.993 119.914 0.228 0.000 3.040 190 V HA 1.104 5.223 4.120 -0.001 0.000 0.312 190 V C -0.397 175.797 176.094 0.166 0.000 1.115 190 V CA -0.497 61.982 62.300 0.299 0.000 0.998 190 V CB 1.639 33.659 31.823 0.327 0.000 1.042 190 V HN 1.075 nan 8.190 nan 0.000 0.433 191 A N 1.165 124.047 122.820 0.103 0.000 2.481 191 A HA 0.509 4.828 4.320 -0.001 0.000 0.295 191 A C 0.173 177.703 177.584 -0.090 0.000 0.986 191 A CA -0.167 51.880 52.037 0.018 0.000 0.617 191 A CB 0.714 19.779 19.000 0.109 0.000 1.364 191 A HN 0.750 nan 8.150 nan 0.000 0.452 192 Q N 0.062 119.816 119.800 -0.077 0.000 2.096 192 Q HA -0.124 4.216 4.340 -0.001 0.000 0.204 192 Q C -0.176 175.853 176.000 0.047 0.000 0.982 192 Q CA 2.341 58.094 55.803 -0.083 0.000 0.850 192 Q CB 0.018 28.741 28.738 -0.024 0.000 0.901 192 Q HN 0.694 nan 8.270 nan 0.000 0.422 193 D N -1.021 119.453 120.400 0.124 0.000 2.323 193 D HA 0.064 4.703 4.640 -0.001 0.000 0.242 193 D C 0.517 176.951 176.300 0.223 0.000 1.347 193 D CA 0.127 54.259 54.000 0.219 0.000 0.988 193 D CB 0.778 41.727 40.800 0.248 0.000 1.314 193 D HN 0.026 nan 8.370 nan 0.000 0.564 194 T N -0.465 114.236 114.554 0.244 0.000 2.881 194 T HA -0.192 4.157 4.350 -0.001 0.000 0.270 194 T C 1.741 176.583 174.700 0.236 0.000 1.068 194 T CA 1.782 64.019 62.100 0.228 0.000 1.131 194 T CB -0.591 68.400 68.868 0.205 0.000 0.871 194 T HN 0.397 nan 8.240 nan 0.000 0.479 195 T N -0.371 114.329 114.554 0.243 0.000 3.007 195 T HA 0.040 4.390 4.350 -0.001 0.000 0.270 195 T C 1.897 176.713 174.700 0.193 0.000 1.107 195 T CA 0.938 63.177 62.100 0.232 0.000 1.118 195 T CB -0.563 68.469 68.868 0.273 0.000 0.889 195 T HN 0.368 nan 8.240 nan 0.000 0.506 196 S N 0.420 116.225 115.700 0.175 0.000 2.605 196 S HA 0.232 4.702 4.470 -0.001 0.000 0.217 196 S C 0.104 174.758 174.600 0.090 0.000 0.958 196 S CA -0.801 57.441 58.200 0.069 0.000 0.919 196 S CB -0.573 62.633 63.200 0.010 0.000 0.780 196 S HN 0.695 nan 8.310 nan 0.000 0.507 197 Y N 2.361 122.705 120.300 0.073 0.000 2.717 197 Y HA 0.328 4.878 4.550 -0.001 0.000 0.330 197 Y C 1.300 177.267 175.900 0.113 0.000 1.217 197 Y CA 0.910 59.062 58.100 0.087 0.000 1.506 197 Y CB -0.132 38.389 38.460 0.101 0.000 1.268 197 Y HN 0.263 nan 8.280 nan 0.000 0.561 198 G N 4.967 113.269 108.800 -0.829 0.000 2.253 198 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 198 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 198 G C 1.035 175.831 174.900 -0.173 0.000 0.998 198 G CA 0.388 45.185 45.100 -0.506 0.000 0.621 198 G HN 0.742 nan 8.290 nan 0.000 0.524 199 I N 2.082 122.573 120.570 -0.133 0.000 2.248 199 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 199 I C 2.630 178.685 176.117 -0.103 0.000 1.107 199 I CA 2.121 63.370 61.300 -0.085 0.000 1.373 199 I CB -0.269 37.680 38.000 -0.084 0.000 1.055 199 I HN 0.513 nan 8.210 nan 0.000 0.418 200 D N 0.464 120.779 120.400 -0.141 0.000 2.249 200 D HA -0.134 4.505 4.640 -0.001 0.000 0.205 200 D C 2.038 178.224 176.300 -0.190 0.000 0.962 200 D CA 0.737 54.654 54.000 -0.138 0.000 0.860 200 D CB -0.139 40.587 40.800 -0.123 0.000 0.955 200 D HN 0.304 nan 8.370 nan 0.000 0.505 201 L N -1.033 120.009 121.223 -0.303 0.000 2.286 201 L HA 0.160 4.499 4.340 -0.001 0.000 0.203 201 L C 1.163 177.703 176.870 -0.550 0.000 1.068 201 L CA 0.914 55.460 54.840 -0.490 0.000 0.811 201 L CB -0.118 41.490 42.059 -0.752 0.000 0.989 201 L HN -0.172 nan 8.230 nan 0.000 0.467 202 Y N -0.341 119.892 120.300 -0.112 0.000 2.467 202 Y HA 0.372 4.921 4.550 -0.001 0.000 0.250 202 Y C 0.659 176.523 175.900 -0.060 0.000 1.155 202 Y CA -0.528 57.528 58.100 -0.074 0.000 1.249 202 Y CB 0.047 38.464 38.460 -0.071 0.000 1.146 202 Y HN 0.035 nan 8.280 nan 0.000 0.524 203 R N 0.862 121.372 120.500 0.017 0.000 3.531 203 R HA -0.234 4.105 4.340 -0.001 0.000 0.280 203 R C -0.843 175.470 176.300 0.021 0.000 1.130 203 R CA 0.976 57.078 56.100 0.003 0.000 0.757 203 R CB -1.889 28.414 30.300 0.005 0.000 1.218 203 R HN 0.483 nan 8.270 nan 0.000 0.454 204 K N -2.727 117.693 120.400 0.033 0.000 2.870 204 K HA 0.118 4.437 4.320 -0.001 0.000 0.290 204 K C -1.384 175.237 176.600 0.035 0.000 1.070 204 K CA -0.942 55.361 56.287 0.028 0.000 0.843 204 K CB 0.514 33.035 32.500 0.035 0.000 1.475 204 K HN 0.037 nan 8.250 nan 0.000 0.359 205 Q N 0.883 120.703 119.800 0.033 0.000 2.409 205 Q HA 0.306 4.646 4.340 -0.001 0.000 0.240 205 Q C 0.112 176.167 176.000 0.093 0.000 1.226 205 Q CA 0.283 56.124 55.803 0.064 0.000 0.895 205 Q CB 0.553 29.330 28.738 0.066 0.000 1.491 205 Q HN 0.632 nan 8.270 nan 0.000 0.509 206 A N 3.619 126.515 122.820 0.126 0.000 2.302 206 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 206 A C 1.456 179.203 177.584 0.271 0.000 1.243 206 A CA -0.109 52.004 52.037 0.127 0.000 0.856 206 A CB -0.073 18.927 19.000 0.002 0.000 0.893 206 A HN 0.836 nan 8.150 nan 0.000 0.491 207 L N -0.041 121.369 121.223 0.311 0.000 2.043 207 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 207 L C -0.644 176.280 176.870 0.091 0.000 1.075 207 L CA 1.949 56.918 54.840 0.214 0.000 0.752 207 L CB -0.924 41.241 42.059 0.177 0.000 0.891 207 L HN 0.256 nan 8.230 nan 0.000 0.432 208 P HA -0.152 nan 4.420 nan 0.000 0.215 208 P C 0.982 178.291 177.300 0.014 0.000 1.157 208 P CA 1.471 64.594 63.100 0.037 0.000 0.868 208 P CB -0.040 31.681 31.700 0.035 0.000 0.788 209 D N -0.725 119.679 120.400 0.008 0.000 2.117 209 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 209 D C 1.953 178.243 176.300 -0.016 0.000 0.987 209 D CA 0.952 54.937 54.000 -0.025 0.000 0.829 209 D CB -0.709 40.039 40.800 -0.087 0.000 0.961 209 D HN 0.065 nan 8.370 nan 0.000 0.460 210 L N 1.215 122.441 121.223 0.005 0.000 1.989 210 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 210 L C 2.308 179.157 176.870 -0.035 0.000 1.071 210 L CA 1.424 56.243 54.840 -0.036 0.000 0.749 210 L CB -0.744 41.208 42.059 -0.178 0.000 0.890 210 L HN -0.024 nan 8.230 nan 0.000 0.431 211 L N -0.789 120.418 121.223 -0.028 0.000 2.012 211 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 211 L C 2.826 179.696 176.870 -0.000 0.000 1.073 211 L CA 1.549 56.382 54.840 -0.013 0.000 0.748 211 L CB -0.585 41.465 42.059 -0.015 0.000 0.891 211 L HN 0.270 nan 8.230 nan 0.000 0.431 212 R N -0.400 120.097 120.500 -0.005 0.000 2.091 212 R HA -0.207 4.132 4.340 -0.001 0.000 0.238 212 R C 2.429 178.735 176.300 0.009 0.000 1.136 212 R CA 1.437 57.535 56.100 -0.004 0.000 0.959 212 R CB -0.312 29.982 30.300 -0.009 0.000 0.856 212 R HN 0.165 nan 8.270 nan 0.000 0.437 213 R N 1.254 121.759 120.500 0.008 0.000 2.073 213 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 213 R C 2.061 178.386 176.300 0.042 0.000 1.134 213 R CA 1.439 57.549 56.100 0.018 0.000 0.952 213 R CB -0.561 29.744 30.300 0.009 0.000 0.850 213 R HN 0.184 nan 8.270 nan 0.000 0.433 214 L N 0.100 121.352 121.223 0.049 0.000 2.093 214 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 214 L C 2.131 179.124 176.870 0.205 0.000 1.085 214 L CA 1.541 56.439 54.840 0.096 0.000 0.755 214 L CB -0.618 41.487 42.059 0.078 0.000 0.904 214 L HN 0.301 nan 8.230 nan 0.000 0.435 215 N N -0.167 118.610 118.700 0.129 0.000 2.223 215 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 215 N C 1.738 177.297 175.510 0.083 0.000 1.016 215 N CA 1.266 54.366 53.050 0.083 0.000 0.863 215 N CB 0.083 38.568 38.487 -0.005 0.000 0.983 215 N HN 0.087 nan 8.380 nan 0.000 0.429 216 S N -0.294 115.455 115.700 0.082 0.000 2.522 216 S HA 0.120 4.589 4.470 -0.001 0.000 0.227 216 S C 0.489 175.154 174.600 0.108 0.000 0.986 216 S CA -0.070 58.170 58.200 0.066 0.000 0.929 216 S CB -0.085 63.138 63.200 0.038 0.000 0.769 216 S HN 0.272 nan 8.310 nan 0.000 0.529 217 L N 2.523 123.856 121.223 0.184 0.000 2.483 217 L HA 0.069 4.409 4.340 -0.001 0.000 0.276 217 L C 0.463 177.495 176.870 0.270 0.000 1.213 217 L CA -0.014 54.935 54.840 0.182 0.000 0.843 217 L CB 0.074 42.204 42.059 0.118 0.000 1.107 217 L HN 0.231 nan 8.230 nan 0.000 0.487 218 N N 1.142 119.947 118.700 0.175 0.000 2.518 218 N HA 0.465 5.204 4.740 -0.001 0.000 0.266 218 N C 0.150 175.818 175.510 0.264 0.000 1.196 218 N CA 0.317 53.467 53.050 0.166 0.000 0.947 218 N CB 0.922 39.459 38.487 0.084 0.000 1.098 218 N HN 0.791 nan 8.380 nan 0.000 0.450 219 G N 0.689 109.618 108.800 0.215 0.000 2.440 219 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.684 219 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.684 219 G C -1.392 173.605 174.900 0.162 0.000 1.309 219 G CA -0.903 44.343 45.100 0.243 0.000 0.931 219 G HN 0.599 nan 8.290 nan 0.000 0.612 220 E N -0.016 120.268 120.200 0.140 0.000 2.109 220 E HA 0.679 5.029 4.350 -0.001 0.000 0.278 220 E C -0.402 176.305 176.600 0.180 0.000 0.954 220 E CA -0.777 55.610 56.400 -0.021 0.000 0.779 220 E CB 0.481 30.168 29.700 -0.021 0.000 1.093 220 E HN 0.931 nan 8.360 nan 0.000 0.401 221 F N 1.706 121.674 119.950 0.029 0.000 2.773 221 F HA 0.590 5.116 4.527 -0.001 0.000 0.314 221 F C -1.857 174.027 175.800 0.140 0.000 1.160 221 F CA -1.373 56.698 58.000 0.118 0.000 0.920 221 F CB 0.731 39.784 39.000 0.088 0.000 1.323 221 F HN 0.180 nan 8.300 nan 0.000 0.457 222 W N 2.233 123.744 121.300 0.352 0.000 2.570 222 W HA 0.736 5.395 4.660 -0.001 0.000 0.337 222 W C -0.911 175.735 176.519 0.211 0.000 1.067 222 W CA -1.869 55.559 57.345 0.137 0.000 1.229 222 W CB 1.805 31.343 29.460 0.130 0.000 1.355 222 W HN 0.460 nan 8.180 nan 0.000 0.555 223 I N 3.253 124.003 120.570 0.301 0.000 2.410 223 I HA 0.365 4.534 4.170 -0.001 0.000 0.286 223 I C 0.105 176.250 176.117 0.048 0.000 1.009 223 I CA -0.862 60.552 61.300 0.190 0.000 1.111 223 I CB 1.603 39.691 38.000 0.147 0.000 1.262 223 I HN 0.177 nan 8.210 nan 0.000 0.443 224 R N 5.988 126.506 120.500 0.031 0.000 2.437 224 R HA 0.744 5.083 4.340 -0.001 0.000 0.310 224 R C -1.252 175.049 176.300 0.002 0.000 0.955 224 R CA -0.451 55.618 56.100 -0.051 0.000 0.851 224 R CB 1.850 32.064 30.300 -0.143 0.000 1.161 224 R HN 0.436 nan 8.270 nan 0.000 0.446 228 L N 1.083 122.412 121.223 0.175 0.000 2.371 228 L HA 0.356 4.695 4.340 -0.001 0.000 0.272 228 L C 0.152 177.124 176.870 0.171 0.000 1.124 228 L CA -0.376 54.578 54.840 0.189 0.000 0.816 228 L CB 0.768 42.928 42.059 0.169 0.000 1.129 228 L HN 0.413 nan 8.230 nan 0.000 0.448 229 H N 4.446 123.586 119.070 0.116 0.000 2.519 229 H HA 0.208 4.763 4.556 -0.001 0.000 0.316 229 H C -1.654 173.665 175.328 -0.015 0.000 1.065 229 H CA -1.654 54.403 56.048 0.016 0.000 1.264 229 H CB 1.623 31.349 29.762 -0.061 0.000 1.413 229 H HN 0.298 nan 8.280 nan 0.000 0.465 230 P HA -0.227 nan 4.420 nan 0.000 0.216 230 P C 0.632 178.007 177.300 0.126 0.000 1.153 230 P CA 1.324 64.465 63.100 0.069 0.000 0.858 230 P CB 0.541 32.248 31.700 0.013 0.000 0.789 231 D N -1.015 119.492 120.400 0.178 0.000 2.263 231 D HA -0.138 4.502 4.640 -0.001 0.000 0.208 231 D C 1.568 177.948 176.300 0.133 0.000 0.971 231 D CA 1.127 55.174 54.000 0.079 0.000 0.867 231 D CB -0.644 40.139 40.800 -0.029 0.000 0.929 231 D HN 0.541 nan 8.370 nan 0.000 0.492 232 H N -0.893 118.278 119.070 0.168 0.000 2.652 232 H HA 0.264 4.820 4.556 -0.001 0.000 0.274 232 H C 0.625 176.024 175.328 0.117 0.000 1.021 232 H CA -0.489 55.616 56.048 0.095 0.000 1.187 232 H CB 0.994 30.786 29.762 0.050 0.000 1.505 232 H HN -0.042 nan 8.280 nan 0.000 0.530 233 L N 4.055 125.413 121.223 0.225 0.000 2.454 233 L HA 0.061 4.400 4.340 -0.001 0.000 0.284 233 L C 0.462 177.413 176.870 0.136 0.000 1.139 233 L CA -0.215 54.732 54.840 0.178 0.000 0.911 233 L CB -0.012 42.142 42.059 0.157 0.000 1.262 233 L HN 0.285 nan 8.230 nan 0.000 0.453 234 T N -1.041 113.590 114.554 0.128 0.000 2.899 234 T HA 0.107 4.456 4.350 -0.001 0.000 0.284 234 T C 0.923 175.670 174.700 0.079 0.000 1.004 234 T CA -0.741 61.415 62.100 0.094 0.000 1.043 234 T CB 1.797 70.715 68.868 0.084 0.000 1.013 234 T HN 0.491 nan 8.240 nan 0.000 0.518 235 E N 0.256 120.490 120.200 0.057 0.000 2.204 235 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 235 E C 1.892 178.522 176.600 0.049 0.000 0.990 235 E CA 1.561 57.988 56.400 0.044 0.000 0.821 235 E CB -0.283 29.435 29.700 0.030 0.000 0.750 235 E HN 0.879 nan 8.360 nan 0.000 0.477 236 E N -0.384 119.848 120.200 0.052 0.000 2.106 236 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 236 E C 1.973 178.609 176.600 0.061 0.000 0.984 236 E CA 1.169 57.598 56.400 0.048 0.000 0.806 236 E CB -0.086 29.641 29.700 0.044 0.000 0.750 236 E HN 0.388 nan 8.360 nan 0.000 0.458 237 I N 0.648 121.268 120.570 0.083 0.000 2.233 237 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 237 I C 2.337 178.528 176.117 0.123 0.000 1.093 237 I CA 0.738 62.099 61.300 0.102 0.000 1.380 237 I CB -0.184 37.893 38.000 0.129 0.000 1.067 237 I HN 0.167 nan 8.210 nan 0.000 0.413 238 I N 0.012 120.668 120.570 0.143 0.000 2.163 238 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 238 I C 2.769 178.968 176.117 0.136 0.000 1.085 238 I CA 1.421 62.834 61.300 0.189 0.000 1.347 238 I CB -0.437 37.618 38.000 0.093 0.000 1.044 238 I HN 0.181 nan 8.210 nan 0.000 0.408 239 S N 0.287 116.032 115.700 0.075 0.000 2.368 239 S HA -0.034 4.435 4.470 -0.001 0.000 0.225 239 S C 1.336 175.953 174.600 0.029 0.000 1.030 239 S CA 0.852 59.078 58.200 0.044 0.000 0.999 239 S CB -0.267 62.951 63.200 0.029 0.000 0.844 239 S HN 0.418 nan 8.310 nan 0.000 0.459 243 E N 1.232 121.382 120.200 -0.084 0.000 2.122 243 E HA 0.174 4.523 4.350 -0.001 0.000 0.190 243 E C 0.775 177.314 176.600 -0.102 0.000 0.977 243 E CA 0.458 56.811 56.400 -0.079 0.000 0.820 243 E CB 0.358 30.032 29.700 -0.043 0.000 0.770 243 E HN 0.345 nan 8.360 nan 0.000 0.462 244 L N 3.411 124.569 121.223 -0.107 0.000 2.456 244 L HA 0.010 4.349 4.340 -0.001 0.000 0.277 244 L C 1.045 177.815 176.870 -0.167 0.000 1.124 244 L CA -0.340 54.431 54.840 -0.114 0.000 0.880 244 L CB 0.365 42.368 42.059 -0.092 0.000 1.192 244 L HN -0.116 nan 8.230 nan 0.000 0.463 245 D N 2.204 122.507 120.400 -0.162 0.000 2.221 245 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 245 D C 1.498 177.660 176.300 -0.230 0.000 0.982 245 D CA 1.528 55.410 54.000 -0.196 0.000 0.857 245 D CB 0.264 40.968 40.800 -0.159 0.000 0.934 245 D HN 0.538 nan 8.370 nan 0.000 0.475 246 K N 0.244 120.506 120.400 -0.230 0.000 2.426 246 K HA 0.100 4.419 4.320 -0.001 0.000 0.193 246 K C 0.314 176.813 176.600 -0.168 0.000 1.028 246 K CA -0.046 56.090 56.287 -0.251 0.000 1.047 246 K CB 0.974 33.204 32.500 -0.450 0.000 0.821 246 K HN -0.069 nan 8.250 nan 0.000 0.513 247 V N 3.472 123.272 119.914 -0.190 0.000 2.455 247 V HA 0.030 4.150 4.120 -0.001 0.000 0.273 247 V C 0.336 176.230 176.094 -0.334 0.000 1.045 247 V CA -0.842 61.341 62.300 -0.194 0.000 0.976 247 V CB 0.848 32.565 31.823 -0.176 0.000 0.993 247 V HN 0.023 nan 8.190 nan 0.000 0.475 248 V N 3.441 123.139 119.914 -0.361 0.000 2.637 248 V HA 0.328 4.448 4.120 -0.001 0.000 0.296 248 V C 0.662 176.472 176.094 -0.474 0.000 1.046 248 V CA -0.777 61.201 62.300 -0.537 0.000 1.066 248 V CB 0.302 31.836 31.823 -0.482 0.000 0.968 248 V HN 0.737 nan 8.190 nan 0.000 0.483 249 K N 3.877 123.882 120.400 -0.659 0.000 3.233 249 K HA 0.231 4.551 4.320 -0.001 0.000 0.283 249 K C -0.682 175.975 176.600 0.094 0.000 1.209 249 K CA 0.318 56.369 56.287 -0.393 0.000 1.197 249 K CB -1.189 30.996 32.500 -0.524 0.000 1.431 249 K HN 0.814 nan 8.250 nan 0.000 0.326 250 Y N 0.321 120.468 120.300 -0.255 0.000 2.334 250 Y HA 0.378 4.927 4.550 -0.001 0.000 0.336 250 Y C -1.095 174.577 175.900 -0.379 0.000 0.960 250 Y CA -1.488 56.578 58.100 -0.057 0.000 1.164 250 Y CB 0.564 39.018 38.460 -0.010 0.000 1.155 250 Y HN 0.078 nan 8.280 nan 0.000 0.478 251 F N 4.943 124.813 119.950 -0.134 0.000 2.325 251 F HA 0.222 4.748 4.527 -0.001 0.000 0.369 251 F C -0.275 175.359 175.800 -0.276 0.000 1.095 251 F CA -1.041 56.883 58.000 -0.127 0.000 1.082 251 F CB 0.904 39.887 39.000 -0.028 0.000 1.289 251 F HN 0.469 nan 8.300 nan 0.000 0.462 252 D N 3.423 123.729 120.400 -0.158 0.000 2.468 252 D HA 0.257 4.897 4.640 -0.001 0.000 0.218 252 D C -1.050 175.235 176.300 -0.025 0.000 1.155 252 D CA 0.154 54.047 54.000 -0.179 0.000 0.924 252 D CB 0.924 41.622 40.800 -0.171 0.000 1.029 252 D HN 0.297 nan 8.370 nan 0.000 0.515 253 V N 6.064 125.985 119.914 0.011 0.000 2.443 253 V HA 0.431 4.551 4.120 -0.001 0.000 0.272 253 V C -2.620 173.472 176.094 -0.005 0.000 1.002 253 V CA -2.011 60.312 62.300 0.039 0.000 0.840 253 V CB 1.767 33.655 31.823 0.109 0.000 1.042 253 V HN 0.375 nan 8.190 nan 0.000 0.446 254 P HA 0.094 nan 4.420 nan 0.000 0.271 254 P C 0.758 178.003 177.300 -0.091 0.000 1.233 254 P CA 0.272 63.322 63.100 -0.084 0.000 0.764 254 P CB 1.604 33.266 31.700 -0.064 0.000 0.825 255 V N -0.164 119.719 119.914 -0.051 0.000 3.608 255 V HA -0.051 4.069 4.120 -0.001 0.000 0.269 255 V C 1.362 177.436 176.094 -0.033 0.000 1.245 255 V CA 0.412 62.713 62.300 0.003 0.000 1.138 255 V CB -0.773 31.166 31.823 0.194 0.000 0.841 255 V HN 0.441 nan 8.190 nan 0.000 0.451 256 Q N -0.472 119.303 119.800 -0.041 0.000 2.454 256 Q HA -0.280 4.060 4.340 -0.001 0.000 0.167 256 Q C 0.527 176.546 176.000 0.032 0.000 2.377 256 Q CA 2.588 58.378 55.803 -0.022 0.000 0.877 256 Q CB -1.253 27.441 28.738 -0.074 0.000 0.837 256 Q HN 0.901 nan 8.270 nan 0.000 0.783 257 H N -2.990 115.996 119.070 -0.140 0.000 2.917 257 H HA 0.429 4.985 4.556 -0.001 0.000 0.299 257 H C 0.275 175.295 175.328 -0.514 0.000 1.418 257 H CA 0.580 56.507 56.048 -0.202 0.000 1.138 257 H CB 1.090 30.740 29.762 -0.187 0.000 1.830 257 H HN 0.119 nan 8.280 nan 0.000 0.514 258 G N 0.082 108.544 108.800 -0.564 0.000 2.944 258 G HA2 0.005 3.964 3.960 -0.001 0.000 0.223 258 G HA3 0.005 3.964 3.960 -0.001 0.000 0.223 258 G C 0.072 174.703 174.900 -0.449 0.000 1.071 258 G CA 0.455 44.795 45.100 -1.268 0.000 0.806 258 G HN 0.384 nan 8.290 nan 0.000 0.538 259 S N 0.741 116.485 115.700 0.073 0.000 2.499 259 S HA 0.216 4.686 4.470 -0.001 0.000 0.275 259 S C 0.941 175.493 174.600 -0.080 0.000 1.257 259 S CA -0.506 57.702 58.200 0.014 0.000 1.050 259 S CB 0.846 64.080 63.200 0.056 0.000 0.937 259 S HN 0.178 nan 8.310 nan 0.000 0.490 260 D N 3.954 124.313 120.400 -0.069 0.000 2.144 260 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 260 D C 1.770 178.032 176.300 -0.063 0.000 0.984 260 D CA 1.107 55.069 54.000 -0.063 0.000 0.834 260 D CB 0.033 40.813 40.800 -0.033 0.000 0.955 260 D HN 0.729 nan 8.370 nan 0.000 0.465 261 K N 0.727 121.094 120.400 -0.056 0.000 2.026 261 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 261 K C 2.025 178.580 176.600 -0.075 0.000 1.048 261 K CA 0.978 57.235 56.287 -0.049 0.000 0.929 261 K CB 0.017 32.496 32.500 -0.034 0.000 0.713 261 K HN -0.027 nan 8.250 nan 0.000 0.439 262 I N 1.735 122.211 120.570 -0.157 0.000 2.315 262 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 262 I C 2.364 178.328 176.117 -0.255 0.000 1.117 262 I CA 1.087 62.241 61.300 -0.243 0.000 1.404 262 I CB -1.076 36.531 38.000 -0.654 0.000 1.071 262 I HN 0.268 nan 8.210 nan 0.000 0.419 263 L N 0.574 121.675 121.223 -0.204 0.000 2.012 263 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 263 L C 2.610 179.414 176.870 -0.111 0.000 1.073 263 L CA 1.577 56.322 54.840 -0.159 0.000 0.748 263 L CB -0.518 41.472 42.059 -0.114 0.000 0.891 263 L HN 0.204 nan 8.230 nan 0.000 0.431 264 K N -0.462 119.896 120.400 -0.069 0.000 2.097 264 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 264 K C 0.800 177.395 176.600 -0.010 0.000 1.049 264 K CA 0.669 56.939 56.287 -0.029 0.000 0.933 264 K CB -0.175 32.316 32.500 -0.015 0.000 0.717 264 K HN 0.008 nan 8.250 nan 0.000 0.442 268 R N 1.248 121.741 120.500 -0.011 0.000 2.537 268 R HA 0.567 4.906 4.340 -0.001 0.000 0.280 268 R C 1.474 177.782 176.300 0.013 0.000 1.058 268 R CA 0.622 56.725 56.100 0.005 0.000 1.057 268 R CB 0.732 31.010 30.300 -0.037 0.000 0.973 268 R HN 0.118 nan 8.270 nan 0.000 0.438 269 T N 2.481 117.056 114.554 0.035 0.000 2.815 269 T HA 0.064 4.414 4.350 -0.001 0.000 0.244 269 T C -0.014 174.705 174.700 0.030 0.000 1.040 269 T CA 0.462 62.583 62.100 0.035 0.000 1.176 269 T CB -0.024 68.875 68.868 0.051 0.000 0.880 269 T HN 0.375 nan 8.240 nan 0.000 0.414 270 K N 2.911 123.335 120.400 0.040 0.000 2.518 270 K HA 0.175 4.494 4.320 -0.001 0.000 0.276 270 K C 0.514 177.129 176.600 0.026 0.000 0.974 270 K CA -0.200 56.111 56.287 0.040 0.000 0.986 270 K CB 0.344 32.877 32.500 0.055 0.000 0.901 270 K HN 0.424 nan 8.250 nan 0.000 0.497 271 S N 0.153 115.869 115.700 0.027 0.000 2.669 271 S HA 0.059 4.528 4.470 -0.001 0.000 0.270 271 S C 1.372 175.992 174.600 0.034 0.000 1.225 271 S CA -0.230 57.979 58.200 0.015 0.000 0.991 271 S CB 1.554 64.764 63.200 0.017 0.000 0.987 271 S HN 0.649 nan 8.310 nan 0.000 0.552 272 S N 0.066 115.773 115.700 0.010 0.000 2.383 272 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 272 S C 1.610 176.315 174.600 0.176 0.000 1.030 272 S CA 1.410 59.649 58.200 0.065 0.000 1.002 272 S CB -0.844 62.330 63.200 -0.043 0.000 0.829 272 S HN 0.816 nan 8.310 nan 0.000 0.467 273 E N 1.730 121.988 120.200 0.097 0.000 2.072 273 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 273 E C 2.048 178.688 176.600 0.067 0.000 0.985 273 E CA 1.621 58.068 56.400 0.078 0.000 0.801 273 E CB -0.310 29.418 29.700 0.046 0.000 0.750 273 E HN 0.778 nan 8.360 nan 0.000 0.452 274 E N -0.032 120.205 120.200 0.062 0.000 2.072 274 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 274 E C 2.278 178.915 176.600 0.063 0.000 0.985 274 E CA 1.026 57.457 56.400 0.051 0.000 0.801 274 E CB -0.174 29.554 29.700 0.046 0.000 0.750 274 E HN 0.280 nan 8.360 nan 0.000 0.452 275 L N 1.063 122.350 121.223 0.107 0.000 2.012 275 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 275 L C 2.402 179.324 176.870 0.086 0.000 1.073 275 L CA 1.478 56.401 54.840 0.139 0.000 0.748 275 L CB -0.352 41.868 42.059 0.268 0.000 0.891 275 L HN 0.038 nan 8.230 nan 0.000 0.431 276 K N -0.192 120.267 120.400 0.099 0.000 2.097 276 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 276 K C 1.253 177.816 176.600 -0.062 0.000 1.049 276 K CA 0.771 57.038 56.287 -0.034 0.000 0.933 276 K CB -0.079 32.418 32.500 -0.005 0.000 0.717 276 K HN 0.143 nan 8.250 nan 0.000 0.442 280 S N -0.009 115.581 115.700 -0.184 0.000 2.368 280 S HA -0.203 4.266 4.470 -0.001 0.000 0.225 280 S C 2.040 176.565 174.600 -0.125 0.000 1.030 280 S CA 2.281 60.387 58.200 -0.157 0.000 0.999 280 S CB -0.030 63.095 63.200 -0.126 0.000 0.844 280 S HN 0.387 nan 8.310 nan 0.000 0.459 281 S N 0.548 116.183 115.700 -0.109 0.000 2.383 281 S HA -0.053 4.416 4.470 -0.001 0.000 0.229 281 S C 1.762 176.305 174.600 -0.095 0.000 1.030 281 S CA 1.470 59.619 58.200 -0.084 0.000 1.002 281 S CB -0.607 62.552 63.200 -0.068 0.000 0.829 281 S HN 0.627 nan 8.310 nan 0.000 0.467 282 I N 0.884 121.357 120.570 -0.160 0.000 2.163 282 I HA -0.138 4.032 4.170 -0.001 0.000 0.240 282 I C 2.877 178.940 176.117 -0.090 0.000 1.081 282 I CA 1.035 62.213 61.300 -0.203 0.000 1.353 282 I CB -0.357 37.346 38.000 -0.494 0.000 1.054 282 I HN 0.188 nan 8.210 nan 0.000 0.407 283 R N 0.987 121.421 120.500 -0.111 0.000 2.105 283 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 283 R C 2.031 178.304 176.300 -0.046 0.000 1.135 283 R CA 1.318 57.379 56.100 -0.065 0.000 0.967 283 R CB -0.585 29.645 30.300 -0.116 0.000 0.861 283 R HN 0.535 nan 8.270 nan 0.000 0.442 284 E N -0.037 120.131 120.200 -0.053 0.000 2.077 284 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 284 E C 2.122 178.717 176.600 -0.007 0.000 0.989 284 E CA 0.981 57.357 56.400 -0.040 0.000 0.800 284 E CB -0.052 29.622 29.700 -0.042 0.000 0.746 284 E HN 0.268 nan 8.360 nan 0.000 0.452 285 R N -0.768 119.746 120.500 0.025 0.000 2.153 285 R HA 0.033 4.372 4.340 -0.001 0.000 0.218 285 R C 0.113 176.521 176.300 0.181 0.000 1.072 285 R CA 0.482 56.627 56.100 0.076 0.000 0.990 285 R CB 0.280 30.622 30.300 0.069 0.000 0.889 285 R HN 0.002 nan 8.270 nan 0.000 0.452 286 F N 0.351 120.294 119.950 -0.011 0.000 2.959 286 F HA 0.330 4.857 4.527 -0.001 0.000 0.379 286 F C -2.324 173.493 175.800 0.028 0.000 1.215 286 F CA -2.909 55.103 58.000 0.019 0.000 1.190 286 F CB 1.793 40.824 39.000 0.051 0.000 1.574 286 F HN -0.209 nan 8.300 nan 0.000 0.575 287 P HA -0.176 nan 4.420 nan 0.000 0.217 287 P C 0.764 177.932 177.300 -0.219 0.000 1.151 287 P CA 1.572 64.539 63.100 -0.221 0.000 0.849 287 P CB 0.304 31.869 31.700 -0.226 0.000 0.787 288 D N -1.164 118.998 120.400 -0.398 0.000 2.349 288 D HA 0.095 4.734 4.640 -0.001 0.000 0.224 288 D C 0.699 177.267 176.300 0.447 0.000 1.029 288 D CA 0.188 54.169 54.000 -0.032 0.000 0.879 288 D CB -0.465 40.397 40.800 0.104 0.000 0.906 288 D HN 0.086 nan 8.370 nan 0.000 0.528 289 A N 0.856 123.983 122.820 0.512 0.000 2.580 289 A HA 0.087 4.406 4.320 -0.001 0.000 0.244 289 A C 0.497 178.393 177.584 0.519 0.000 1.045 289 A CA 0.081 52.559 52.037 0.734 0.000 0.761 289 A CB 0.312 19.637 19.000 0.542 0.000 0.962 289 A HN 0.004 nan 8.150 nan 0.000 0.512 290 V N 4.632 124.912 119.914 0.611 0.000 2.461 290 V HA 0.285 4.405 4.120 -0.001 0.000 0.275 290 V C 0.193 176.437 176.094 0.250 0.000 1.047 290 V CA -0.005 62.497 62.300 0.336 0.000 0.955 290 V CB 0.833 32.814 31.823 0.263 0.000 0.988 290 V HN 0.660 nan 8.190 nan 0.000 0.471 291 L N 6.302 127.607 121.223 0.137 0.000 2.319 291 L HA 0.641 4.980 4.340 -0.001 0.000 0.281 291 L C -0.040 176.928 176.870 0.164 0.000 1.005 291 L CA -0.421 54.508 54.840 0.148 0.000 0.828 291 L CB 1.466 43.559 42.059 0.057 0.000 1.227 291 L HN 0.592 nan 8.230 nan 0.000 0.415 292 R N 2.030 122.540 120.500 0.015 0.000 2.494 292 R HA 0.717 5.057 4.340 -0.001 0.000 0.305 292 R C -0.896 175.335 176.300 -0.115 0.000 0.959 292 R CA -0.100 55.938 56.100 -0.103 0.000 0.864 292 R CB 2.151 32.260 30.300 -0.318 0.000 1.159 292 R HN 0.644 nan 8.270 nan 0.000 0.446 293 T N 0.821 115.220 114.554 -0.258 0.000 2.778 293 T HA 0.474 4.823 4.350 -0.001 0.000 0.293 293 T C -1.599 172.951 174.700 -0.251 0.000 1.144 293 T CA -0.455 61.443 62.100 -0.337 0.000 1.010 293 T CB 1.721 70.133 68.868 -0.760 0.000 1.325 293 T HN 0.504 nan 8.240 nan 0.000 0.515 294 S N 0.823 116.424 115.700 -0.166 0.000 2.549 294 S HA 0.816 5.285 4.470 -0.001 0.000 0.280 294 S C -1.718 172.878 174.600 -0.007 0.000 1.109 294 S CA -0.715 57.488 58.200 0.006 0.000 0.905 294 S CB 0.778 64.056 63.200 0.130 0.000 1.081 294 S HN 0.547 nan 8.310 nan 0.000 0.477 295 I N 4.226 124.841 120.570 0.074 0.000 2.686 295 I HA 0.484 4.654 4.170 -0.001 0.000 0.295 295 I C -0.684 175.545 176.117 0.186 0.000 1.114 295 I CA -0.936 60.398 61.300 0.057 0.000 1.038 295 I CB 1.897 39.876 38.000 -0.034 0.000 1.238 295 I HN 0.763 nan 8.210 nan 0.000 0.420 296 I N 4.439 125.121 120.570 0.188 0.000 2.420 296 I HA 0.574 4.744 4.170 -0.001 0.000 0.282 296 I C -0.102 176.194 176.117 0.298 0.000 1.019 296 I CA -0.910 60.547 61.300 0.263 0.000 1.130 296 I CB 1.466 39.610 38.000 0.241 0.000 1.262 296 I HN 0.249 nan 8.210 nan 0.000 0.454 297 V N 2.506 122.582 119.914 0.270 0.000 2.539 297 V HA 0.960 5.079 4.120 -0.001 0.000 0.292 297 V C 0.856 177.101 176.094 0.251 0.000 1.045 297 V CA 0.397 62.865 62.300 0.279 0.000 0.945 297 V CB 0.746 32.696 31.823 0.211 0.000 0.993 297 V HN 1.241 nan 8.190 nan 0.000 0.464 298 G N 2.430 111.369 108.800 0.231 0.000 2.135 298 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.183 298 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.183 298 G C -0.437 174.564 174.900 0.168 0.000 1.004 298 G CA -0.001 45.205 45.100 0.177 0.000 0.677 298 G HN 1.262 nan 8.290 nan 0.000 0.512 299 F N 1.913 121.839 119.950 -0.040 0.000 2.443 299 F HA 0.565 5.091 4.527 -0.001 0.000 0.353 299 F C -1.688 173.915 175.800 -0.329 0.000 1.101 299 F CA -2.379 55.432 58.000 -0.316 0.000 1.226 299 F CB 0.866 39.731 39.000 -0.225 0.000 1.140 299 F HN -0.060 nan 8.300 nan 0.000 0.557 300 P HA 0.132 nan 4.420 nan 0.000 0.256 300 P C 0.258 177.293 177.300 -0.443 0.000 1.173 300 P CA 1.643 64.324 63.100 -0.699 0.000 0.768 300 P CB 0.059 31.254 31.700 -0.841 0.000 0.758 301 G N 2.124 110.796 108.800 -0.215 0.000 2.179 301 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 301 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 301 G C 0.077 174.949 174.900 -0.047 0.000 0.990 301 G CA -0.484 44.549 45.100 -0.111 0.000 0.646 301 G HN 0.576 nan 8.290 nan 0.000 0.517 302 E N 1.982 122.163 120.200 -0.031 0.000 2.180 302 E HA 0.474 4.823 4.350 -0.001 0.000 0.283 302 E C 0.884 177.509 176.600 0.040 0.000 1.061 302 E CA 0.448 56.864 56.400 0.027 0.000 0.861 302 E CB 0.403 30.154 29.700 0.086 0.000 1.056 302 E HN 0.433 nan 8.360 nan 0.000 0.407 303 T N 1.016 115.605 114.554 0.058 0.000 2.937 303 T HA 0.211 4.561 4.350 -0.001 0.000 0.283 303 T C 1.087 175.855 174.700 0.113 0.000 1.012 303 T CA -0.877 61.259 62.100 0.060 0.000 0.997 303 T CB 1.429 70.322 68.868 0.041 0.000 1.136 303 T HN 0.360 nan 8.240 nan 0.000 0.551 304 E N 0.273 120.531 120.200 0.097 0.000 2.130 304 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 304 E C 1.778 178.478 176.600 0.167 0.000 0.998 304 E CA 1.503 57.987 56.400 0.140 0.000 0.806 304 E CB -0.098 29.658 29.700 0.093 0.000 0.738 304 E HN 0.887 nan 8.360 nan 0.000 0.459 305 E N 0.020 120.288 120.200 0.113 0.000 2.152 305 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 305 E C 1.514 178.179 176.600 0.107 0.000 0.983 305 E CA 0.934 57.389 56.400 0.092 0.000 0.818 305 E CB 0.211 29.947 29.700 0.059 0.000 0.758 305 E HN 0.189 nan 8.360 nan 0.000 0.467 306 D N 0.015 120.495 120.400 0.133 0.000 2.097 306 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 306 D C 1.728 178.184 176.300 0.260 0.000 0.984 306 D CA 0.818 54.915 54.000 0.162 0.000 0.826 306 D CB -0.385 40.492 40.800 0.128 0.000 0.973 306 D HN 0.212 nan 8.370 nan 0.000 0.460 307 F N 1.802 121.837 119.950 0.141 0.000 2.171 307 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 307 F C 2.329 178.174 175.800 0.075 0.000 1.090 307 F CA 1.217 59.288 58.000 0.118 0.000 1.293 307 F CB 0.254 39.309 39.000 0.092 0.000 1.013 307 F HN -0.199 nan 8.300 nan 0.000 0.486 308 E N 0.739 120.973 120.200 0.057 0.000 2.110 308 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 308 E C 2.044 178.603 176.600 -0.070 0.000 0.988 308 E CA 1.587 57.964 56.400 -0.038 0.000 0.804 308 E CB -0.265 29.468 29.700 0.055 0.000 0.745 308 E HN 0.586 nan 8.360 nan 0.000 0.458 309 E N -0.791 119.404 120.200 -0.007 0.000 2.106 309 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 309 E C 1.925 178.522 176.600 -0.005 0.000 0.984 309 E CA 0.801 57.208 56.400 0.012 0.000 0.806 309 E CB -0.106 29.617 29.700 0.038 0.000 0.750 309 E HN 0.214 nan 8.360 nan 0.000 0.458 310 L N 1.498 122.670 121.223 -0.084 0.000 2.046 310 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 310 L C 1.808 178.609 176.870 -0.114 0.000 1.077 310 L CA 1.855 56.599 54.840 -0.161 0.000 0.747 310 L CB -0.226 41.590 42.059 -0.405 0.000 0.896 310 L HN -0.065 nan 8.230 nan 0.000 0.432 311 K N -0.542 119.674 120.400 -0.306 0.000 2.063 311 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 311 K C 2.003 178.556 176.600 -0.079 0.000 1.048 311 K CA 1.810 57.946 56.287 -0.251 0.000 0.928 311 K CB -0.212 32.078 32.500 -0.349 0.000 0.713 311 K HN 0.604 nan 8.250 nan 0.000 0.442 312 Q N 0.235 120.016 119.800 -0.032 0.000 2.230 312 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 312 Q C 1.799 177.826 176.000 0.044 0.000 0.963 312 Q CA 1.148 56.953 55.803 0.002 0.000 0.866 312 Q CB -0.569 28.176 28.738 0.011 0.000 0.931 312 Q HN 0.241 nan 8.270 nan 0.000 0.452 313 F N 2.093 122.006 119.950 -0.062 0.000 2.075 313 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 313 F C 1.982 177.784 175.800 0.004 0.000 1.113 313 F CA 1.970 59.953 58.000 -0.027 0.000 1.218 313 F CB -0.540 38.447 39.000 -0.022 0.000 0.984 313 F HN 0.060 nan 8.300 nan 0.000 0.472 314 V N -1.260 118.674 119.914 0.034 0.000 2.515 314 V HA -0.170 3.949 4.120 -0.001 0.000 0.250 314 V C 2.124 178.177 176.094 -0.070 0.000 1.058 314 V CA 1.979 64.285 62.300 0.011 0.000 1.064 314 V CB -1.086 30.794 31.823 0.094 0.000 0.675 314 V HN 0.402 nan 8.190 nan 0.000 0.461 315 E N 1.092 121.250 120.200 -0.069 0.000 2.152 315 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 315 E C 2.197 178.725 176.600 -0.121 0.000 0.983 315 E CA 1.748 58.103 56.400 -0.075 0.000 0.818 315 E CB -0.312 29.358 29.700 -0.050 0.000 0.758 315 E HN 0.799 nan 8.360 nan 0.000 0.467 316 E N -0.456 119.649 120.200 -0.157 0.000 2.076 316 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 316 E C 2.010 178.446 176.600 -0.273 0.000 0.979 316 E CA 0.943 57.234 56.400 -0.181 0.000 0.807 316 E CB -0.023 29.587 29.700 -0.151 0.000 0.761 316 E HN 0.344 nan 8.360 nan 0.000 0.454 317 I N 0.305 120.618 120.570 -0.428 0.000 2.286 317 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 317 I C 0.222 176.023 176.117 -0.527 0.000 1.104 317 I CA 0.481 61.419 61.300 -0.603 0.000 1.397 317 I CB 0.112 37.469 38.000 -1.071 0.000 1.072 317 I HN 0.094 nan 8.210 nan 0.000 0.417 318 Q N 0.502 120.066 119.800 -0.392 0.000 2.447 318 Q HA -0.162 4.178 4.340 -0.001 0.000 0.316 318 Q C -0.860 174.997 176.000 -0.239 0.000 1.448 318 Q CA 0.486 56.151 55.803 -0.230 0.000 0.804 318 Q CB -2.084 26.543 28.738 -0.184 0.000 1.107 318 Q HN 0.287 nan 8.270 nan 0.000 0.373 319 F N 0.085 119.955 119.950 -0.133 0.000 2.506 319 F HA -0.021 4.505 4.527 -0.001 0.000 0.351 319 F C 1.807 177.551 175.800 -0.094 0.000 1.136 319 F CA 0.639 58.570 58.000 -0.115 0.000 1.298 319 F CB 0.491 39.419 39.000 -0.119 0.000 1.145 319 F HN 0.127 nan 8.300 nan 0.000 0.593 320 D N 0.428 120.892 120.400 0.108 0.000 2.213 320 D HA 0.015 4.654 4.640 -0.001 0.000 0.205 320 D C -0.214 176.070 176.300 -0.027 0.000 0.961 320 D CA 1.202 55.223 54.000 0.034 0.000 0.853 320 D CB 0.165 40.991 40.800 0.044 0.000 0.967 320 D HN 0.374 nan 8.370 nan 0.000 0.496 321 K N 0.250 120.635 120.400 -0.024 0.000 2.468 321 K HA 0.630 4.949 4.320 -0.001 0.000 0.252 321 K C -1.502 175.013 176.600 -0.142 0.000 0.932 321 K CA -0.672 55.533 56.287 -0.136 0.000 0.794 321 K CB 2.932 35.350 32.500 -0.136 0.000 1.241 321 K HN -0.104 nan 8.250 nan 0.000 0.428 322 L N 0.888 121.992 121.223 -0.197 0.000 2.614 322 L HA 0.566 4.905 4.340 -0.001 0.000 0.264 322 L C -1.076 175.676 176.870 -0.197 0.000 0.940 322 L CA -0.374 54.330 54.840 -0.228 0.000 0.903 322 L CB 1.784 43.690 42.059 -0.255 0.000 1.306 322 L HN 0.786 nan 8.230 nan 0.000 0.410 323 G N 3.087 111.788 108.800 -0.165 0.000 2.371 323 G HA2 0.744 4.704 3.960 -0.001 0.000 0.326 323 G HA3 0.744 4.704 3.960 -0.001 0.000 0.326 323 G C -1.070 173.627 174.900 -0.339 0.000 1.127 323 G CA -0.148 44.798 45.100 -0.256 0.000 0.885 323 G HN 0.873 nan 8.290 nan 0.000 0.477 324 A N 1.343 123.821 122.820 -0.570 0.000 2.335 324 A HA 0.835 5.154 4.320 -0.001 0.000 0.304 324 A C -1.138 176.097 177.584 -0.582 0.000 1.118 324 A CA -0.590 51.229 52.037 -0.364 0.000 0.757 324 A CB 0.754 19.665 19.000 -0.148 0.000 1.188 324 A HN 0.529 nan 8.150 nan 0.000 0.460 325 F N 0.985 120.962 119.950 0.045 0.000 2.618 325 F HA 0.671 5.198 4.527 -0.001 0.000 0.332 325 F C 0.163 176.015 175.800 0.086 0.000 1.061 325 F CA -1.090 56.943 58.000 0.055 0.000 0.974 325 F CB 1.865 40.892 39.000 0.046 0.000 1.310 325 F HN 0.279 nan 8.300 nan 0.000 0.491 326 V N 1.236 121.318 119.914 0.280 0.000 2.483 326 V HA 0.190 4.310 4.120 -0.001 0.000 0.295 326 V C -0.570 175.665 176.094 0.235 0.000 1.035 326 V CA -0.990 61.442 62.300 0.220 0.000 0.896 326 V CB 1.250 33.160 31.823 0.144 0.000 0.986 326 V HN 0.626 nan 8.190 nan 0.000 0.447 327 Y N 3.488 123.884 120.300 0.159 0.000 2.757 327 Y HA 0.274 4.824 4.550 -0.001 0.000 0.344 327 Y C 0.599 176.558 175.900 0.100 0.000 1.263 327 Y CA 1.195 59.390 58.100 0.159 0.000 1.493 327 Y CB 0.617 39.190 38.460 0.189 0.000 1.342 327 Y HN 0.706 nan 8.280 nan 0.000 0.627 328 S N 3.679 118.822 115.700 -0.929 0.000 2.584 328 S HA 0.400 4.869 4.470 -0.001 0.000 0.280 328 S C -1.744 172.401 174.600 -0.760 0.000 1.162 328 S CA -0.511 57.292 58.200 -0.662 0.000 0.951 328 S CB 0.454 63.500 63.200 -0.256 0.000 1.108 328 S HN 0.846 nan 8.310 nan 0.000 0.464 342 V N 3.886 123.769 119.914 -0.053 0.000 2.720 342 V HA -0.038 4.082 4.120 -0.001 0.000 0.307 342 V C -0.778 175.315 176.094 -0.002 0.000 1.071 342 V CA 0.626 62.911 62.300 -0.024 0.000 1.199 342 V CB 0.447 32.260 31.823 -0.016 0.000 0.900 342 V HN 0.169 nan 8.190 nan 0.000 0.494 343 D N 8.103 128.501 120.400 -0.003 0.000 2.313 343 D HA 0.317 4.957 4.640 -0.001 0.000 0.247 343 D C -1.364 174.943 176.300 0.012 0.000 1.094 343 D CA -0.911 53.092 54.000 0.005 0.000 0.925 343 D CB 0.748 41.547 40.800 -0.002 0.000 1.188 343 D HN 0.471 nan 8.370 nan 0.000 0.430 344 P HA -0.110 nan 4.420 nan 0.000 0.226 344 P C 0.082 177.387 177.300 0.009 0.000 1.153 344 P CA 0.751 63.866 63.100 0.025 0.000 0.777 344 P CB 0.217 31.934 31.700 0.027 0.000 0.794 348 K N 1.237 121.614 120.400 -0.038 0.000 2.031 348 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 348 K C 1.953 178.528 176.600 -0.043 0.000 1.049 348 K CA 1.563 57.835 56.287 -0.025 0.000 0.939 348 K CB -0.311 32.182 32.500 -0.012 0.000 0.717 348 K HN 0.541 nan 8.250 nan 0.000 0.438 349 R N 0.150 120.611 120.500 -0.065 0.000 2.091 349 R HA -0.085 4.255 4.340 -0.001 0.000 0.238 349 R C 2.529 178.764 176.300 -0.108 0.000 1.136 349 R CA 1.547 57.607 56.100 -0.068 0.000 0.959 349 R CB -0.193 30.063 30.300 -0.074 0.000 0.856 349 R HN 0.172 nan 8.270 nan 0.000 0.437 350 R N 0.275 120.623 120.500 -0.253 0.000 2.075 350 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 350 R C 2.435 178.701 176.300 -0.057 0.000 1.126 350 R CA 1.337 57.149 56.100 -0.480 0.000 0.963 350 R CB -0.226 29.506 30.300 -0.947 0.000 0.858 350 R HN 0.333 nan 8.270 nan 0.000 0.435 351 Q N 1.338 121.121 119.800 -0.030 0.000 2.050 351 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 351 Q C 1.899 177.923 176.000 0.041 0.000 0.980 351 Q CA 2.046 57.868 55.803 0.030 0.000 0.840 351 Q CB 0.084 28.827 28.738 0.009 0.000 0.898 351 Q HN 0.527 nan 8.270 nan 0.000 0.424 352 E N -0.356 119.861 120.200 0.028 0.000 2.152 352 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 352 E C 1.798 178.439 176.600 0.069 0.000 0.983 352 E CA 1.212 57.634 56.400 0.037 0.000 0.818 352 E CB -0.194 29.520 29.700 0.023 0.000 0.758 352 E HN 0.255 nan 8.360 nan 0.000 0.467 353 E N 1.341 121.604 120.200 0.104 0.000 2.047 353 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 353 E C 2.007 178.713 176.600 0.177 0.000 0.987 353 E CA 0.779 57.275 56.400 0.159 0.000 0.799 353 E CB -0.308 29.542 29.700 0.249 0.000 0.752 353 E HN 0.310 nan 8.360 nan 0.000 0.449 354 L N -0.146 121.218 121.223 0.235 0.000 2.042 354 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 354 L C 2.041 178.955 176.870 0.074 0.000 1.076 354 L CA 1.476 56.407 54.840 0.152 0.000 0.749 354 L CB -0.638 41.531 42.059 0.182 0.000 0.893 354 L HN 0.243 nan 8.230 nan 0.000 0.432 355 L N -1.064 120.196 121.223 0.062 0.000 2.093 355 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 355 L C 2.387 179.300 176.870 0.071 0.000 1.085 355 L CA 1.718 56.585 54.840 0.046 0.000 0.755 355 L CB -0.964 41.113 42.059 0.030 0.000 0.904 355 L HN 0.381 nan 8.230 nan 0.000 0.435 356 L N -1.549 119.716 121.223 0.070 0.000 2.046 356 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 356 L C 2.317 179.227 176.870 0.067 0.000 1.077 356 L CA 1.357 56.237 54.840 0.068 0.000 0.747 356 L CB -0.100 41.996 42.059 0.062 0.000 0.896 356 L HN 0.191 nan 8.230 nan 0.000 0.432 357 L N -0.462 120.798 121.223 0.063 0.000 2.056 357 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 357 L C 2.678 179.578 176.870 0.050 0.000 1.078 357 L CA 1.121 55.989 54.840 0.047 0.000 0.749 357 L CB -0.495 41.581 42.059 0.029 0.000 0.901 357 L HN 0.364 nan 8.230 nan 0.000 0.433 358 Q N 0.416 120.248 119.800 0.054 0.000 2.124 358 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 358 Q C 2.177 178.237 176.000 0.100 0.000 0.977 358 Q CA 1.903 57.739 55.803 0.055 0.000 0.850 358 Q CB -0.281 28.471 28.738 0.023 0.000 0.901 358 Q HN 0.409 nan 8.270 nan 0.000 0.429 359 A N 0.527 123.433 122.820 0.144 0.000 1.917 359 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 359 A C 1.929 179.619 177.584 0.176 0.000 1.182 359 A CA 1.952 54.125 52.037 0.227 0.000 0.633 359 A CB -0.684 18.415 19.000 0.165 0.000 0.819 359 A HN 0.615 nan 8.150 nan 0.000 0.448 360 E N -0.302 119.963 120.200 0.109 0.000 2.031 360 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 360 E C 1.962 178.611 176.600 0.081 0.000 0.994 360 E CA 1.385 57.835 56.400 0.084 0.000 0.800 360 E CB -0.361 29.371 29.700 0.053 0.000 0.752 360 E HN 0.711 nan 8.360 nan 0.000 0.447 361 I N 1.113 121.721 120.570 0.064 0.000 2.163 361 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 361 I C 2.470 178.619 176.117 0.054 0.000 1.085 361 I CA 0.962 62.286 61.300 0.040 0.000 1.347 361 I CB -0.325 37.691 38.000 0.027 0.000 1.044 361 I HN 0.012 nan 8.210 nan 0.000 0.408 362 S N 0.626 116.379 115.700 0.088 0.000 2.370 362 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 362 S C 1.678 176.363 174.600 0.142 0.000 1.033 362 S CA 1.710 59.966 58.200 0.093 0.000 1.011 362 S CB -0.608 62.640 63.200 0.081 0.000 0.852 362 S HN 0.496 nan 8.310 nan 0.000 0.457 363 N N 0.549 119.374 118.700 0.209 0.000 2.142 363 N HA -0.063 4.677 4.740 -0.001 0.000 0.186 363 N C 1.909 177.503 175.510 0.141 0.000 1.023 363 N CA 1.072 54.269 53.050 0.243 0.000 0.852 363 N CB -0.151 38.498 38.487 0.271 0.000 0.998 363 N HN 0.250 nan 8.380 nan 0.000 0.424 364 S N 0.747 116.499 115.700 0.086 0.000 2.383 364 S HA -0.037 4.433 4.470 -0.001 0.000 0.227 364 S C 1.913 176.499 174.600 -0.024 0.000 1.026 364 S CA 0.879 59.101 58.200 0.036 0.000 0.981 364 S CB -0.006 63.202 63.200 0.013 0.000 0.818 364 S HN 0.191 nan 8.310 nan 0.000 0.472 365 R N 0.937 121.417 120.500 -0.034 0.000 2.073 365 R HA 0.061 4.400 4.340 -0.001 0.000 0.234 365 R C 2.315 178.553 176.300 -0.103 0.000 1.134 365 R CA 1.094 57.144 56.100 -0.083 0.000 0.952 365 R CB -1.358 28.923 30.300 -0.032 0.000 0.850 365 R HN 0.454 nan 8.270 nan 0.000 0.433 366 L N 1.014 122.187 121.223 -0.083 0.000 2.191 366 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 366 L C 1.764 178.563 176.870 -0.120 0.000 1.103 366 L CA 1.040 55.796 54.840 -0.140 0.000 0.769 366 L CB -0.428 41.251 42.059 -0.634 0.000 0.908 366 L HN 0.098 nan 8.230 nan 0.000 0.438 367 D N 0.444 120.813 120.400 -0.052 0.000 2.178 367 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 367 D C 2.002 178.306 176.300 0.007 0.000 0.980 367 D CA 0.991 55.047 54.000 0.094 0.000 0.842 367 D CB -0.064 40.801 40.800 0.110 0.000 0.948 367 D HN 0.488 nan 8.370 nan 0.000 0.472 368 R N -0.439 119.976 120.500 -0.141 0.000 2.323 368 R HA 0.028 4.367 4.340 -0.001 0.000 0.198 368 R C 1.046 177.178 176.300 -0.280 0.000 0.988 368 R CA 0.363 56.323 56.100 -0.234 0.000 1.041 368 R CB -0.324 29.769 30.300 -0.345 0.000 0.926 368 R HN 0.100 nan 8.270 nan 0.000 0.476 369 F N 0.847 120.795 119.950 -0.004 0.000 2.717 369 F HA 0.202 4.728 4.527 -0.001 0.000 0.295 369 F C 0.755 176.581 175.800 0.043 0.000 1.117 369 F CA -0.841 57.162 58.000 0.006 0.000 1.361 369 F CB 0.398 39.375 39.000 -0.039 0.000 1.112 369 F HN -0.283 nan 8.300 nan 0.000 0.594 370 V N 0.963 121.011 119.914 0.223 0.000 2.540 370 V HA 0.294 4.413 4.120 -0.001 0.000 0.297 370 V C 1.239 177.417 176.094 0.140 0.000 1.024 370 V CA 0.774 63.189 62.300 0.191 0.000 1.105 370 V CB -0.133 31.802 31.823 0.188 0.000 0.938 370 V HN 0.627 nan 8.190 nan 0.000 0.482 371 G N 3.767 112.646 108.800 0.132 0.000 2.147 371 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 371 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 371 G C -0.038 174.924 174.900 0.104 0.000 1.005 371 G CA 0.364 45.525 45.100 0.102 0.000 0.713 371 G HN 0.665 nan 8.290 nan 0.000 0.515 372 K N -0.470 120.011 120.400 0.135 0.000 2.395 372 K HA 0.507 4.827 4.320 -0.001 0.000 0.247 372 K C -0.076 176.614 176.600 0.149 0.000 0.973 372 K CA -1.018 55.355 56.287 0.143 0.000 0.828 372 K CB 1.706 34.316 32.500 0.182 0.000 1.272 372 K HN 0.090 nan 8.250 nan 0.000 0.439 373 K N 2.108 122.593 120.400 0.141 0.000 2.349 373 K HA 0.294 4.613 4.320 -0.001 0.000 0.288 373 K C -0.617 176.092 176.600 0.182 0.000 1.058 373 K CA 0.032 56.403 56.287 0.140 0.000 0.953 373 K CB 0.354 32.923 32.500 0.116 0.000 0.997 373 K HN 0.279 nan 8.250 nan 0.000 0.477 374 L N 2.529 123.863 121.223 0.184 0.000 2.388 374 L HA 0.387 4.726 4.340 -0.001 0.000 0.264 374 L C -0.458 176.584 176.870 0.286 0.000 0.998 374 L CA -1.308 53.673 54.840 0.236 0.000 0.817 374 L CB 2.108 44.250 42.059 0.138 0.000 1.338 374 L HN 0.391 nan 8.230 nan 0.000 0.414 375 K N 1.516 122.149 120.400 0.388 0.000 2.298 375 K HA 0.325 4.644 4.320 -0.001 0.000 0.280 375 K C -1.234 175.724 176.600 0.597 0.000 1.032 375 K CA 0.298 56.849 56.287 0.440 0.000 0.958 375 K CB 0.491 33.268 32.500 0.461 0.000 0.978 375 K HN 0.339 nan 8.250 nan 0.000 0.472 376 F N 5.407 125.564 119.950 0.345 0.000 2.507 376 F HA 0.398 4.925 4.527 -0.000 0.000 0.328 376 F C -1.534 174.389 175.800 0.206 0.000 1.136 376 F CA -1.369 56.797 58.000 0.277 0.000 0.930 376 F CB 0.936 40.024 39.000 0.147 0.000 1.166 376 F HN 0.345 nan 8.300 nan 0.000 0.436 377 L N 8.049 128.983 121.223 -0.481 0.000 2.257 377 L HA 0.505 4.844 4.340 -0.001 0.000 0.290 377 L C -1.036 175.313 176.870 -0.869 0.000 1.044 377 L CA -0.524 53.910 54.840 -0.678 0.000 0.810 377 L CB 0.990 42.646 42.059 -0.671 0.000 1.193 377 L HN 0.424 nan 8.230 nan 0.000 0.425 378 V N 6.145 125.748 119.914 -0.519 0.000 2.521 378 V HA 0.143 4.263 4.120 -0.001 0.000 0.286 378 V C 0.892 176.851 176.094 -0.225 0.000 1.034 378 V CA 0.086 62.233 62.300 -0.256 0.000 1.045 378 V CB 0.394 32.218 31.823 0.002 0.000 0.974 378 V HN 0.882 nan 8.190 nan 0.000 0.480 379 E N 2.904 123.009 120.200 -0.158 0.000 2.514 379 E HA 0.401 4.750 4.350 -0.001 0.000 0.215 379 E C 0.759 177.345 176.600 -0.023 0.000 0.946 379 E CA 0.437 56.781 56.400 -0.094 0.000 1.038 379 E CB 1.418 31.067 29.700 -0.085 0.000 1.069 379 E HN 0.880 nan 8.360 nan 0.000 0.503 380 G N 0.815 109.628 108.800 0.022 0.000 2.451 380 G HA2 0.473 4.433 3.960 -0.001 0.000 0.292 380 G HA3 0.473 4.433 3.960 -0.001 0.000 0.292 380 G C -1.836 173.128 174.900 0.107 0.000 1.427 380 G CA -0.889 44.244 45.100 0.056 0.000 0.792 380 G HN -0.101 nan 8.290 nan 0.000 0.498 381 K N 0.611 121.076 120.400 0.108 0.000 2.482 381 K HA 0.612 4.931 4.320 -0.001 0.000 0.251 381 K C -1.371 175.314 176.600 0.141 0.000 0.936 381 K CA -0.754 55.613 56.287 0.133 0.000 0.791 381 K CB 2.710 35.267 32.500 0.095 0.000 1.213 381 K HN 0.273 nan 8.250 nan 0.000 0.428 382 E N 2.065 122.379 120.200 0.191 0.000 2.316 382 E HA 0.326 4.676 4.350 -0.001 0.000 0.254 382 E C 0.418 177.137 176.600 0.199 0.000 0.902 382 E CA -0.212 56.298 56.400 0.183 0.000 0.801 382 E CB 1.682 31.509 29.700 0.212 0.000 1.270 382 E HN 0.764 nan 8.360 nan 0.000 0.414 383 G N 4.485 113.366 108.800 0.135 0.000 2.596 383 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.304 383 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.304 383 G C 0.580 175.530 174.900 0.083 0.000 1.189 383 G CA 0.600 45.768 45.100 0.114 0.000 0.986 383 G HN 0.481 nan 8.290 nan 0.000 0.548 384 K N -0.019 120.409 120.400 0.047 0.000 2.387 384 K HA 0.390 4.710 4.320 -0.001 0.000 0.198 384 K C -0.197 176.262 176.600 -0.235 0.000 1.022 384 K CA -0.117 56.101 56.287 -0.114 0.000 1.128 384 K CB 0.306 32.674 32.500 -0.220 0.000 0.853 384 K HN 0.194 nan 8.250 nan 0.000 0.523 385 F N 0.681 120.681 119.950 0.084 0.000 2.480 385 F HA 0.309 4.835 4.527 -0.001 0.000 0.329 385 F C -0.032 175.859 175.800 0.151 0.000 1.091 385 F CA -1.271 56.805 58.000 0.127 0.000 0.972 385 F CB 1.016 40.119 39.000 0.172 0.000 1.150 385 F HN -0.246 nan 8.300 nan 0.000 0.467 386 L N 3.178 124.607 121.223 0.344 0.000 2.309 386 L HA 0.601 4.941 4.340 -0.001 0.000 0.282 386 L C -0.637 176.455 176.870 0.371 0.000 1.036 386 L CA -0.638 54.373 54.840 0.285 0.000 0.806 386 L CB 1.593 43.770 42.059 0.197 0.000 1.220 386 L HN 0.407 nan 8.230 nan 0.000 0.429 387 V N 4.320 124.430 119.914 0.327 0.000 2.513 387 V HA 1.014 5.133 4.120 -0.001 0.000 0.299 387 V C 0.015 176.208 176.094 0.164 0.000 1.035 387 V CA 0.609 63.022 62.300 0.190 0.000 0.889 387 V CB 1.066 32.943 31.823 0.089 0.000 0.988 387 V HN 0.897 nan 8.190 nan 0.000 0.440 388 G N 6.157 114.986 108.800 0.049 0.000 2.450 388 G HA2 0.528 4.488 3.960 -0.001 0.000 0.273 388 G HA3 0.528 4.488 3.960 -0.001 0.000 0.273 388 G C -1.433 173.266 174.900 -0.335 0.000 1.221 388 G CA -0.877 44.001 45.100 -0.370 0.000 0.900 388 G HN 0.734 nan 8.290 nan 0.000 0.483 389 R N -0.402 119.796 120.500 -0.503 0.000 2.698 389 R HA 0.633 4.973 4.340 -0.001 0.000 0.275 389 R C -0.356 175.932 176.300 -0.020 0.000 1.001 389 R CA -0.509 55.477 56.100 -0.189 0.000 0.896 389 R CB 2.158 32.366 30.300 -0.154 0.000 1.218 389 R HN 0.831 nan 8.270 nan 0.000 0.462 390 T N -1.879 112.693 114.554 0.029 0.000 2.847 390 T HA 0.133 4.483 4.350 -0.001 0.000 0.279 390 T C 1.488 176.085 174.700 -0.171 0.000 0.984 390 T CA -0.853 61.295 62.100 0.080 0.000 0.988 390 T CB 0.604 69.377 68.868 -0.158 0.000 1.040 390 T HN 0.859 nan 8.240 nan 0.000 0.528 391 W N 0.704 121.741 121.300 -0.437 0.000 2.364 391 W HA -0.194 4.465 4.660 -0.001 0.000 0.281 391 W C 1.293 177.415 176.519 -0.661 0.000 1.219 391 W CA 1.489 58.164 57.345 -1.117 0.000 1.220 391 W CB -1.956 26.823 29.460 -1.134 0.000 1.127 391 W HN 0.791 nan 8.180 nan 0.000 0.556 392 T N -0.772 113.099 114.554 -1.138 0.000 3.051 392 T HA -0.090 4.260 4.350 -0.001 0.000 0.269 392 T C 0.440 174.895 174.700 -0.409 0.000 1.127 392 T CA 0.813 62.335 62.100 -0.963 0.000 1.107 392 T CB -0.286 67.885 68.868 -1.162 0.000 0.898 392 T HN 0.014 nan 8.240 nan 0.000 0.517 393 E N 1.227 121.179 120.200 -0.414 0.000 2.176 393 E HA 0.683 5.033 4.350 -0.001 0.000 0.267 393 E C -0.516 175.869 176.600 -0.358 0.000 0.893 393 E CA -0.700 55.530 56.400 -0.284 0.000 0.761 393 E CB 1.814 31.378 29.700 -0.227 0.000 1.133 393 E HN 0.393 nan 8.360 nan 0.000 0.409 394 A N 4.660 127.278 122.820 -0.336 0.000 2.287 394 A HA 0.561 4.880 4.320 -0.001 0.000 0.273 394 A C -2.129 175.301 177.584 -0.257 0.000 1.091 394 A CA -1.282 50.544 52.037 -0.353 0.000 0.817 394 A CB -0.072 18.797 19.000 -0.217 0.000 1.069 394 A HN 0.348 nan 8.150 nan 0.000 0.492 395 P HA 0.163 nan 4.420 nan 0.000 0.275 395 P C -0.058 177.161 177.300 -0.135 0.000 1.228 395 P CA 0.229 63.104 63.100 -0.375 0.000 0.786 395 P CB 1.066 32.175 31.700 -0.985 0.000 0.927 396 E N -0.009 120.149 120.200 -0.071 0.000 5.235 396 E HA -0.218 4.131 4.350 -0.001 0.000 0.181 396 E C 1.237 177.850 176.600 0.022 0.000 1.139 396 E CA 1.660 58.068 56.400 0.013 0.000 1.955 396 E CB -1.933 27.814 29.700 0.079 0.000 1.828 396 E HN 0.359 nan 8.360 nan 0.000 0.385 397 V N 0.713 120.637 119.914 0.017 0.000 3.506 397 V HA -0.033 4.086 4.120 -0.001 0.000 0.263 397 V C 0.831 176.938 176.094 0.022 0.000 1.203 397 V CA 1.387 63.707 62.300 0.034 0.000 1.133 397 V CB 0.143 31.993 31.823 0.045 0.000 0.802 397 V HN 0.165 nan 8.190 nan 0.000 0.459 398 D N -0.911 119.485 120.400 -0.006 0.000 2.574 398 D HA 0.435 5.075 4.640 -0.001 0.000 0.210 398 D C 0.339 176.628 176.300 -0.017 0.000 1.277 398 D CA 0.474 54.467 54.000 -0.013 0.000 1.121 398 D CB 0.476 41.263 40.800 -0.022 0.000 1.192 398 D HN 0.271 nan 8.370 nan 0.000 0.602 399 G N -0.539 108.237 108.800 -0.041 0.000 2.552 399 G HA2 0.517 4.476 3.960 -0.001 0.000 0.318 399 G HA3 0.517 4.476 3.960 -0.001 0.000 0.318 399 G C -1.041 173.778 174.900 -0.135 0.000 1.240 399 G CA -0.314 44.759 45.100 -0.046 0.000 1.002 399 G HN 0.231 nan 8.290 nan 0.000 0.493 400 V N -0.809 118.980 119.914 -0.210 0.000 2.864 400 V HA 0.722 4.841 4.120 -0.001 0.000 0.314 400 V C -0.899 174.895 176.094 -0.500 0.000 1.073 400 V CA -0.641 61.440 62.300 -0.365 0.000 0.956 400 V CB 2.182 33.713 31.823 -0.487 0.000 1.023 400 V HN 0.521 nan 8.190 nan 0.000 0.435 401 V N 6.143 125.793 119.914 -0.441 0.000 2.409 401 V HA 0.518 4.638 4.120 -0.001 0.000 0.291 401 V C -0.863 174.993 176.094 -0.396 0.000 1.020 401 V CA -0.402 61.702 62.300 -0.326 0.000 0.848 401 V CB 1.360 33.231 31.823 0.080 0.000 0.990 401 V HN 0.714 nan 8.190 nan 0.000 0.430 402 F N 4.043 123.770 119.950 -0.373 0.000 2.404 402 F HA 0.646 5.172 4.527 -0.001 0.000 0.354 402 F C 0.110 175.879 175.800 -0.051 0.000 1.122 402 F CA -0.635 57.216 58.000 -0.249 0.000 1.080 402 F CB 1.740 40.387 39.000 -0.589 0.000 1.131 402 F HN 0.168 nan 8.300 nan 0.000 0.471 403 V N 4.280 124.291 119.914 0.162 0.000 2.531 403 V HA 0.472 4.591 4.120 -0.001 0.000 0.301 403 V C -0.398 175.776 176.094 0.133 0.000 1.034 403 V CA -1.212 61.103 62.300 0.025 0.000 0.865 403 V CB 2.038 33.553 31.823 -0.513 0.000 0.995 403 V HN 0.687 nan 8.190 nan 0.000 0.424 404 R N 3.119 123.663 120.500 0.072 0.000 2.265 404 R HA 0.818 5.157 4.340 -0.001 0.000 0.314 404 R C 0.152 176.387 176.300 -0.108 0.000 1.053 404 R CA -0.056 55.938 56.100 -0.178 0.000 0.931 404 R CB 1.163 31.226 30.300 -0.395 0.000 1.024 404 R HN 1.006 nan 8.270 nan 0.000 0.457 405 G N 1.404 110.148 108.800 -0.093 0.000 2.320 405 G HA2 0.126 4.085 3.960 -0.001 0.000 0.297 405 G HA3 0.126 4.085 3.960 -0.001 0.000 0.297 405 G C -1.829 173.060 174.900 -0.020 0.000 1.344 405 G CA -1.058 44.010 45.100 -0.052 0.000 0.851 405 G HN 0.533 nan 8.290 nan 0.000 0.567 406 K N -0.662 119.736 120.400 -0.003 0.000 2.156 406 K HA 0.767 5.087 4.320 -0.001 0.000 0.254 406 K C 0.100 176.721 176.600 0.034 0.000 0.950 406 K CA 0.156 56.452 56.287 0.014 0.000 0.849 406 K CB 1.860 34.364 32.500 0.006 0.000 1.100 406 K HN 1.548 nan 8.250 nan 0.000 0.434 407 G N 2.070 110.897 108.800 0.044 0.000 2.387 407 G HA2 0.190 4.149 3.960 -0.001 0.000 0.294 407 G HA3 0.190 4.149 3.960 -0.001 0.000 0.294 407 G C -1.792 173.133 174.900 0.042 0.000 1.509 407 G CA -0.780 44.350 45.100 0.051 0.000 0.806 407 G HN 0.312 nan 8.290 nan 0.000 0.546 408 K N 0.221 120.634 120.400 0.022 0.000 2.098 408 K HA 0.527 4.846 4.320 -0.001 0.000 0.258 408 K C 0.505 177.092 176.600 -0.020 0.000 0.973 408 K CA -0.785 55.502 56.287 0.001 0.000 0.898 408 K CB 2.032 34.524 32.500 -0.013 0.000 1.057 408 K HN 0.469 nan 8.250 nan 0.000 0.447 409 I N 0.811 121.362 120.570 -0.032 0.000 2.710 409 I HA -0.065 4.104 4.170 -0.001 0.000 0.286 409 I C 1.397 177.441 176.117 -0.120 0.000 1.181 409 I CA 1.127 62.387 61.300 -0.067 0.000 1.430 409 I CB 0.191 38.158 38.000 -0.055 0.000 1.367 409 I HN 0.965 nan 8.210 nan 0.000 0.577 410 G N 3.899 112.582 108.800 -0.195 0.000 2.175 410 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 410 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 410 G C -0.203 174.482 174.900 -0.357 0.000 0.982 410 G CA -0.300 44.635 45.100 -0.275 0.000 0.641 410 G HN 0.625 nan 8.290 nan 0.000 0.527 411 D N -0.361 119.878 120.400 -0.268 0.000 2.225 411 D HA 0.630 5.269 4.640 -0.001 0.000 0.249 411 D C 0.074 176.214 176.300 -0.267 0.000 1.052 411 D CA -0.101 53.770 54.000 -0.215 0.000 0.909 411 D CB 0.640 41.403 40.800 -0.062 0.000 1.186 411 D HN 0.125 nan 8.370 nan 0.000 0.431 412 F N 1.336 121.224 119.950 -0.103 0.000 2.408 412 F HA 0.434 4.960 4.527 -0.001 0.000 0.344 412 F C 0.176 175.987 175.800 0.019 0.000 1.112 412 F CA -0.571 57.364 58.000 -0.109 0.000 1.096 412 F CB 0.688 39.584 39.000 -0.174 0.000 1.129 412 F HN -0.042 nan 8.300 nan 0.000 0.486 413 L N 1.898 123.327 121.223 0.343 0.000 2.283 413 L HA 0.512 4.851 4.340 -0.001 0.000 0.259 413 L C -1.005 176.022 176.870 0.261 0.000 1.027 413 L CA -1.219 53.782 54.840 0.268 0.000 0.828 413 L CB 2.128 44.350 42.059 0.271 0.000 1.380 413 L HN 0.345 nan 8.230 nan 0.000 0.425 414 E N 1.077 121.379 120.200 0.170 0.000 2.134 414 E HA 0.506 4.855 4.350 -0.001 0.000 0.278 414 E C -1.171 175.493 176.600 0.108 0.000 0.959 414 E CA -0.324 56.163 56.400 0.145 0.000 0.783 414 E CB 1.566 31.327 29.700 0.103 0.000 1.095 414 E HN 0.361 nan 8.360 nan 0.000 0.399 415 V N 1.108 121.090 119.914 0.114 0.000 3.040 415 V HA 0.768 4.887 4.120 -0.001 0.000 0.312 415 V C -0.812 175.323 176.094 0.069 0.000 1.115 415 V CA -0.949 61.376 62.300 0.042 0.000 0.998 415 V CB 2.138 33.920 31.823 -0.068 0.000 1.042 415 V HN 0.285 nan 8.190 nan 0.000 0.433 416 V N 4.338 124.285 119.914 0.054 0.000 2.444 416 V HA 0.481 4.601 4.120 -0.001 0.000 0.294 416 V C -0.174 175.973 176.094 0.089 0.000 1.022 416 V CA -0.541 61.808 62.300 0.081 0.000 0.850 416 V CB 1.479 33.347 31.823 0.076 0.000 0.992 416 V HN 0.757 nan 8.190 nan 0.000 0.426 417 I N 4.694 125.332 120.570 0.113 0.000 2.452 417 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 417 I C 0.948 177.163 176.117 0.164 0.000 1.079 417 I CA 0.072 61.458 61.300 0.143 0.000 1.387 417 I CB 0.952 39.047 38.000 0.158 0.000 1.404 417 I HN 0.650 nan 8.210 nan 0.000 0.522 418 K N 4.415 124.923 120.400 0.181 0.000 2.202 418 K HA 0.058 4.377 4.320 -0.001 0.000 0.201 418 K C 0.160 176.863 176.600 0.172 0.000 1.051 418 K CA 0.700 57.082 56.287 0.159 0.000 0.977 418 K CB 0.377 32.964 32.500 0.146 0.000 0.792 418 K HN 0.799 nan 8.250 nan 0.000 0.469 419 E N -0.727 119.619 120.200 0.242 0.000 2.437 419 E HA 0.242 4.591 4.350 -0.001 0.000 0.280 419 E C -1.123 175.715 176.600 0.397 0.000 1.044 419 E CA -1.073 55.459 56.400 0.221 0.000 0.826 419 E CB 1.292 31.044 29.700 0.088 0.000 1.358 419 E HN 0.138 nan 8.360 nan 0.000 0.459 420 H N -0.032 119.205 119.070 0.278 0.000 2.961 420 H HA 0.641 5.196 4.556 -0.001 0.000 0.371 420 H C -1.650 173.848 175.328 0.283 0.000 1.190 420 H CA -0.763 55.498 56.048 0.356 0.000 1.138 420 H CB 2.705 32.609 29.762 0.237 0.000 1.816 420 H HN 0.649 nan 8.280 nan 0.000 0.551 421 D N 1.625 122.294 120.400 0.448 0.000 2.836 421 D HA 0.048 4.687 4.640 -0.001 0.000 0.215 421 D C -0.482 175.932 176.300 0.189 0.000 1.255 421 D CA -0.214 53.907 54.000 0.201 0.000 0.822 421 D CB 1.612 42.449 40.800 0.062 0.000 1.656 421 D HN 0.721 nan 8.370 nan 0.000 0.511 422 E N 2.637 122.791 120.200 -0.077 0.000 2.586 422 E HA -0.268 4.082 4.350 -0.001 0.000 0.259 422 E C -0.254 176.214 176.600 -0.221 0.000 1.107 422 E CA 1.006 57.235 56.400 -0.285 0.000 0.754 422 E CB -1.377 28.298 29.700 -0.042 0.000 1.335 422 E HN 0.644 nan 8.360 nan 0.000 0.411 423 Y N -3.599 116.816 120.300 0.192 0.000 4.929 423 Y HA -0.288 4.262 4.550 -0.001 0.000 0.253 423 Y C 0.749 176.701 175.900 0.086 0.000 0.946 423 Y CA 1.173 59.348 58.100 0.124 0.000 1.905 423 Y CB -1.718 36.780 38.460 0.063 0.000 1.400 423 Y HN 0.177 nan 8.280 nan 0.000 0.531 427 G N 0.867 109.826 108.800 0.265 0.000 2.846 427 G HA2 0.771 4.730 3.960 -0.001 0.000 0.299 427 G HA3 0.771 4.730 3.960 -0.001 0.000 0.299 427 G C -1.345 173.626 174.900 0.118 0.000 1.242 427 G CA -0.559 44.638 45.100 0.161 0.000 0.800 427 G HN 0.184 nan 8.290 nan 0.000 0.538 428 S N -0.991 114.736 115.700 0.044 0.000 2.541 428 S HA 0.545 5.015 4.470 -0.001 0.000 0.271 428 S C -0.357 174.226 174.600 -0.027 0.000 1.133 428 S CA -0.498 57.707 58.200 0.010 0.000 0.876 428 S CB 1.638 64.857 63.200 0.031 0.000 1.105 428 S HN 1.464 nan 8.310 nan 0.000 0.470 429 V N 1.497 121.383 119.914 -0.047 0.000 2.479 429 V HA 0.509 4.629 4.120 -0.001 0.000 0.281 429 V C -0.263 175.833 176.094 0.004 0.000 1.031 429 V CA 0.058 62.339 62.300 -0.031 0.000 1.038 429 V CB -0.857 30.950 31.823 -0.027 0.000 0.981 429 V HN 0.657 nan 8.190 nan 0.000 0.478 430 I N 0.000 120.584 120.570 0.024 0.000 2.984 430 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 430 I CA 0.000 61.320 61.300 0.033 0.000 1.566 430 I CB 0.000 38.023 38.000 0.039 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494