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 3gie_1_A DATA FIRST_RESID 153 DATA SEQUENCE GRKERERLEE KLEDANERIA ELVKLEERQR IARDLEDTLG QKLSLIGLKS DATA SEQUENCE DLARKLIYKD PEQAARELKS VQQTARTSLN EVRKIVSSMX XXRLKDELIN DATA SEQUENCE IKQILEAADI MFIYEEEKWP ENISLLNENI LSMCLKEAVT NVVKHSQAKT DATA SEQUENCE CRVDIQQLWK EVVITVSDDG TFKGXXXXXX XXXGLLGMRE RLEFANGSLH DATA SEQUENCE IDTENGTKLT MAIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 153 G C 0.000 174.900 174.900 0.001 0.000 0.946 153 G CA 0.000 45.100 45.100 0.000 0.000 0.502 154 R N 0.458 120.959 120.500 0.001 0.000 2.196 154 R HA -0.191 4.147 4.340 -0.004 0.000 0.259 154 R C 2.268 178.569 176.300 0.001 0.000 1.154 154 R CA 1.836 57.937 56.100 0.001 0.000 0.976 154 R CB -0.340 29.960 30.300 0.001 0.000 0.888 154 R HN 0.246 nan 8.270 nan 0.000 0.453 155 K N 0.677 121.077 120.400 0.000 0.000 2.029 155 K HA -0.102 4.216 4.320 -0.004 0.000 0.205 155 K C 2.137 178.737 176.600 -0.000 0.000 1.042 155 K CA 1.610 57.898 56.287 0.000 0.000 0.949 155 K CB -0.379 32.121 32.500 0.000 0.000 0.740 155 K HN 0.502 nan 8.250 nan 0.000 0.442 156 E N 1.229 121.429 120.200 -0.000 0.000 2.028 156 E HA -0.151 4.197 4.350 -0.004 0.000 0.190 156 E C 2.268 178.867 176.600 -0.000 0.000 0.984 156 E CA 0.711 57.111 56.400 -0.000 0.000 0.800 156 E CB -0.279 29.421 29.700 -0.000 0.000 0.758 156 E HN 0.070 nan 8.360 nan 0.000 0.448 157 R N 0.880 121.380 120.500 -0.000 0.000 2.105 157 R HA -0.186 4.151 4.340 -0.004 0.000 0.239 157 R C 2.404 178.704 176.300 -0.000 0.000 1.135 157 R CA 1.852 57.952 56.100 -0.000 0.000 0.967 157 R CB -0.146 30.154 30.300 0.000 0.000 0.861 157 R HN 0.402 nan 8.270 nan 0.000 0.442 158 E N 0.315 120.515 120.200 0.000 0.000 2.017 158 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 158 E C 1.991 178.591 176.600 -0.001 0.000 0.997 158 E CA 1.274 57.674 56.400 -0.000 0.000 0.804 158 E CB 0.053 29.753 29.700 0.000 0.000 0.757 158 E HN 0.236 nan 8.360 nan 0.000 0.448 159 R N 0.120 120.619 120.500 -0.001 0.000 2.139 159 R HA -0.196 4.142 4.340 -0.004 0.000 0.243 159 R C 2.632 178.931 176.300 -0.001 0.000 1.145 159 R CA 1.400 57.500 56.100 -0.001 0.000 0.976 159 R CB -0.627 29.672 30.300 -0.001 0.000 0.866 159 R HN 0.311 nan 8.270 nan 0.000 0.449 160 L N 0.088 121.310 121.223 -0.001 0.000 2.042 160 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 160 L C 2.201 179.069 176.870 -0.002 0.000 1.076 160 L CA 1.832 56.671 54.840 -0.002 0.000 0.749 160 L CB -0.895 41.163 42.059 -0.002 0.000 0.893 160 L HN -0.028 nan 8.230 nan 0.000 0.432 161 E N 0.934 121.133 120.200 -0.002 0.000 2.048 161 E HA -0.302 4.046 4.350 -0.004 0.000 0.202 161 E C 2.066 178.664 176.600 -0.003 0.000 1.021 161 E CA 2.210 58.608 56.400 -0.002 0.000 0.825 161 E CB -0.327 29.372 29.700 -0.001 0.000 0.756 161 E HN 0.757 nan 8.360 nan 0.000 0.454 162 E N 0.099 120.298 120.200 -0.002 0.000 2.065 162 E HA -0.224 4.123 4.350 -0.004 0.000 0.201 162 E C 1.869 178.467 176.600 -0.003 0.000 1.016 162 E CA 1.302 57.700 56.400 -0.003 0.000 0.818 162 E CB -0.185 29.514 29.700 -0.002 0.000 0.749 162 E HN 0.100 nan 8.360 nan 0.000 0.453 163 K N 0.310 120.708 120.400 -0.003 0.000 2.520 163 K HA -0.111 4.207 4.320 -0.004 0.000 0.198 163 K C 1.846 178.444 176.600 -0.004 0.000 1.045 163 K CA 0.790 57.075 56.287 -0.003 0.000 0.934 163 K CB -0.098 32.400 32.500 -0.003 0.000 0.766 163 K HN 0.278 nan 8.250 nan 0.000 0.483 164 L N -0.757 120.464 121.223 -0.005 0.000 2.624 164 L HA 0.058 4.396 4.340 -0.004 0.000 0.222 164 L C 2.085 178.950 176.870 -0.008 0.000 1.046 164 L CA 0.053 54.889 54.840 -0.006 0.000 0.872 164 L CB -0.007 42.049 42.059 -0.006 0.000 1.190 164 L HN 0.082 nan 8.230 nan 0.000 0.487 165 E N 1.022 121.217 120.200 -0.007 0.000 2.033 165 E HA -0.264 4.084 4.350 -0.004 0.000 0.199 165 E C 1.412 178.006 176.600 -0.010 0.000 1.011 165 E CA 2.104 58.498 56.400 -0.009 0.000 0.815 165 E CB 0.079 29.775 29.700 -0.007 0.000 0.755 165 E HN 0.460 nan 8.360 nan 0.000 0.451 166 D N 0.080 120.475 120.400 -0.008 0.000 2.123 166 D HA -0.063 4.575 4.640 -0.004 0.000 0.200 166 D C 1.823 178.118 176.300 -0.008 0.000 0.976 166 D CA 1.303 55.298 54.000 -0.007 0.000 0.831 166 D CB -0.273 40.524 40.800 -0.005 0.000 0.974 166 D HN 0.180 nan 8.370 nan 0.000 0.469 167 A N 0.930 123.746 122.820 -0.007 0.000 1.927 167 A HA -0.284 4.034 4.320 -0.004 0.000 0.220 167 A C 1.914 179.493 177.584 -0.009 0.000 1.185 167 A CA 1.840 53.873 52.037 -0.006 0.000 0.639 167 A CB -0.669 18.328 19.000 -0.006 0.000 0.820 167 A HN 0.146 nan 8.150 nan 0.000 0.451 168 N N -0.631 118.062 118.700 -0.012 0.000 2.244 168 N HA -0.075 4.662 4.740 -0.004 0.000 0.183 168 N C 1.651 177.148 175.510 -0.022 0.000 1.016 168 N CA 1.302 54.341 53.050 -0.019 0.000 0.866 168 N CB -0.293 38.181 38.487 -0.021 0.000 0.980 168 N HN 0.733 nan 8.380 nan 0.000 0.430 169 E N 0.458 120.648 120.200 -0.017 0.000 2.017 169 E HA -0.136 4.212 4.350 -0.004 0.000 0.193 169 E C 1.706 178.298 176.600 -0.014 0.000 0.997 169 E CA 0.914 57.304 56.400 -0.017 0.000 0.804 169 E CB 0.180 29.873 29.700 -0.012 0.000 0.757 169 E HN 0.171 nan 8.360 nan 0.000 0.448 170 R N 0.932 121.427 120.500 -0.009 0.000 2.119 170 R HA -0.206 4.132 4.340 -0.004 0.000 0.246 170 R C 2.425 178.722 176.300 -0.005 0.000 1.146 170 R CA 1.634 57.731 56.100 -0.005 0.000 0.962 170 R CB -1.477 28.822 30.300 -0.003 0.000 0.863 170 R HN 0.466 nan 8.270 nan 0.000 0.442 171 I N -0.409 120.155 120.570 -0.009 0.000 2.133 171 I HA -0.048 4.120 4.170 -0.004 0.000 0.238 171 I C 2.133 178.242 176.117 -0.015 0.000 1.074 171 I CA 1.928 63.223 61.300 -0.007 0.000 1.342 171 I CB -1.317 36.677 38.000 -0.010 0.000 1.053 171 I HN 0.032 nan 8.210 nan 0.000 0.404 172 A N 0.509 123.308 122.820 -0.035 0.000 2.239 172 A HA -0.073 4.245 4.320 -0.004 0.000 0.209 172 A C 1.819 179.385 177.584 -0.030 0.000 1.171 172 A CA 0.747 52.751 52.037 -0.055 0.000 0.768 172 A CB -0.632 18.312 19.000 -0.092 0.000 0.790 172 A HN 0.394 nan 8.150 nan 0.000 0.478 173 E N -0.268 119.924 120.200 -0.013 0.000 2.478 173 E HA 0.000 4.348 4.350 -0.004 0.000 0.198 173 E C 1.404 178.010 176.600 0.011 0.000 1.046 173 E CA 0.493 56.891 56.400 -0.003 0.000 0.870 173 E CB -0.259 29.440 29.700 -0.002 0.000 0.818 173 E HN 0.749 nan 8.360 nan 0.000 0.527 174 L N -1.599 119.635 121.223 0.018 0.000 2.567 174 L HA 0.094 4.431 4.340 -0.004 0.000 0.225 174 L C 1.643 178.550 176.870 0.062 0.000 1.119 174 L CA 0.052 54.913 54.840 0.035 0.000 0.871 174 L CB 0.109 42.190 42.059 0.037 0.000 1.036 174 L HN -0.048 nan 8.230 nan 0.000 0.459 175 V N -0.450 119.503 119.914 0.065 0.000 2.575 175 V HA -0.051 4.067 4.120 -0.004 0.000 0.242 175 V C 2.438 178.580 176.094 0.081 0.000 1.045 175 V CA 1.059 63.430 62.300 0.118 0.000 1.065 175 V CB -0.138 31.736 31.823 0.085 0.000 0.717 175 V HN 0.306 nan 8.190 nan 0.000 0.467 176 K N 0.138 120.562 120.400 0.040 0.000 1.965 176 K HA -0.116 4.202 4.320 -0.004 0.000 0.214 176 K C 2.189 178.808 176.600 0.032 0.000 1.046 176 K CA 1.493 57.798 56.287 0.030 0.000 0.944 176 K CB -0.536 31.972 32.500 0.013 0.000 0.726 176 K HN 0.238 nan 8.250 nan 0.000 0.441 177 L N 1.178 122.417 121.223 0.027 0.000 1.976 177 L HA -0.236 4.102 4.340 -0.004 0.000 0.223 177 L C 1.735 178.621 176.870 0.027 0.000 1.081 177 L CA 1.722 56.576 54.840 0.023 0.000 0.784 177 L CB -0.380 41.691 42.059 0.020 0.000 0.896 177 L HN 0.373 nan 8.230 nan 0.000 0.438 178 E N -0.813 119.409 120.200 0.036 0.000 2.336 178 E HA -0.040 4.308 4.350 -0.004 0.000 0.214 178 E C 0.973 177.599 176.600 0.042 0.000 1.144 178 E CA -0.119 56.301 56.400 0.034 0.000 1.294 178 E CB 0.419 30.138 29.700 0.031 0.000 1.263 178 E HN 0.398 nan 8.360 nan 0.000 0.439 179 E N -0.041 120.187 120.200 0.046 0.000 2.288 179 E HA 0.044 4.391 4.350 -0.004 0.000 0.200 179 E C 1.488 178.107 176.600 0.032 0.000 0.880 179 E CA -0.085 56.344 56.400 0.048 0.000 0.971 179 E CB 0.429 30.172 29.700 0.070 0.000 0.954 179 E HN 0.066 nan 8.360 nan 0.000 0.489 180 R N 0.325 120.842 120.500 0.029 0.000 2.280 180 R HA -0.055 4.283 4.340 -0.004 0.000 0.207 180 R C 2.004 178.313 176.300 0.016 0.000 1.043 180 R CA 0.829 56.941 56.100 0.021 0.000 1.006 180 R CB 0.061 30.373 30.300 0.019 0.000 0.885 180 R HN 0.052 nan 8.270 nan 0.000 0.467 181 Q N 0.604 120.414 119.800 0.017 0.000 2.297 181 Q HA 0.045 4.383 4.340 -0.004 0.000 0.203 181 Q C 1.558 177.564 176.000 0.010 0.000 0.931 181 Q CA 1.176 56.987 55.803 0.013 0.000 0.885 181 Q CB 0.322 29.068 28.738 0.013 0.000 0.991 181 Q HN 0.031 nan 8.270 nan 0.000 0.498 182 R N -0.395 120.112 120.500 0.011 0.000 2.092 182 R HA 0.055 4.393 4.340 -0.004 0.000 0.231 182 R C 2.085 178.389 176.300 0.007 0.000 1.119 182 R CA 1.444 57.548 56.100 0.007 0.000 0.970 182 R CB -0.232 30.071 30.300 0.005 0.000 0.864 182 R HN 0.301 nan 8.270 nan 0.000 0.440 183 I N -0.263 120.313 120.570 0.010 0.000 2.233 183 I HA -0.173 3.995 4.170 -0.004 0.000 0.243 183 I C 2.291 178.413 176.117 0.008 0.000 1.093 183 I CA 1.138 62.443 61.300 0.009 0.000 1.380 183 I CB -0.391 37.617 38.000 0.012 0.000 1.067 183 I HN 0.192 nan 8.210 nan 0.000 0.413 184 A N 0.625 123.450 122.820 0.008 0.000 2.019 184 A HA -0.226 4.091 4.320 -0.004 0.000 0.219 184 A C 2.292 179.879 177.584 0.005 0.000 1.164 184 A CA 1.562 53.603 52.037 0.007 0.000 0.644 184 A CB -0.494 18.510 19.000 0.007 0.000 0.805 184 A HN 0.264 nan 8.150 nan 0.000 0.449 185 R N 0.451 120.954 120.500 0.005 0.000 2.062 185 R HA -0.110 4.227 4.340 -0.004 0.000 0.231 185 R C 1.507 177.809 176.300 0.003 0.000 1.136 185 R CA 2.015 58.118 56.100 0.003 0.000 0.948 185 R CB -0.515 29.786 30.300 0.003 0.000 0.845 185 R HN 0.472 nan 8.270 nan 0.000 0.430 186 D N 0.263 120.665 120.400 0.003 0.000 2.087 186 D HA -0.190 4.448 4.640 -0.004 0.000 0.192 186 D C 1.954 178.255 176.300 0.002 0.000 0.993 186 D CA 1.505 55.506 54.000 0.002 0.000 0.828 186 D CB -0.451 40.351 40.800 0.002 0.000 0.968 186 D HN 0.189 nan 8.370 nan 0.000 0.448 187 L N 0.739 121.964 121.223 0.003 0.000 1.941 187 L HA -0.253 4.085 4.340 -0.004 0.000 0.224 187 L C 2.487 179.358 176.870 0.002 0.000 1.081 187 L CA 1.665 56.507 54.840 0.003 0.000 0.784 187 L CB -0.589 41.472 42.059 0.004 0.000 0.894 187 L HN 0.062 nan 8.230 nan 0.000 0.436 188 E N -0.364 119.838 120.200 0.003 0.000 2.196 188 E HA -0.328 4.020 4.350 -0.004 0.000 0.222 188 E C 1.593 178.194 176.600 0.002 0.000 1.072 188 E CA 2.276 58.677 56.400 0.002 0.000 0.902 188 E CB 0.007 29.709 29.700 0.003 0.000 0.780 188 E HN 0.477 nan 8.360 nan 0.000 0.467 189 D N -1.330 119.071 120.400 0.001 0.000 2.119 189 D HA -0.045 4.593 4.640 -0.004 0.000 0.231 189 D C 2.004 178.304 176.300 0.001 0.000 0.999 189 D CA 1.641 55.642 54.000 0.001 0.000 0.915 189 D CB -0.916 39.885 40.800 0.001 0.000 1.017 189 D HN 0.087 nan 8.370 nan 0.000 0.437 190 T N 1.549 116.103 114.554 0.000 0.000 2.570 190 T HA -0.213 4.134 4.350 -0.004 0.000 0.266 190 T C 2.111 176.812 174.700 0.000 0.000 1.071 190 T CA 1.281 63.381 62.100 0.000 0.000 1.172 190 T CB -0.739 68.129 68.868 0.000 0.000 0.864 190 T HN 0.005 nan 8.240 nan 0.000 0.421 191 L N 0.683 121.906 121.223 0.001 0.000 1.976 191 L HA 0.066 4.403 4.340 -0.004 0.000 0.209 191 L C 2.819 179.690 176.870 0.000 0.000 1.071 191 L CA 2.024 56.864 54.840 0.001 0.000 0.746 191 L CB -1.013 41.046 42.059 0.001 0.000 0.890 191 L HN 0.396 nan 8.230 nan 0.000 0.432 192 G N -1.534 107.266 108.800 0.001 0.000 2.442 192 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.219 192 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.219 192 G C 1.456 176.356 174.900 0.000 0.000 1.141 192 G CA 0.818 45.919 45.100 0.001 0.000 0.763 192 G HN 0.551 nan 8.290 nan 0.000 0.554 193 Q N 0.434 120.234 119.800 0.000 0.000 2.079 193 Q HA -0.082 4.256 4.340 -0.004 0.000 0.200 193 Q C 2.340 178.340 176.000 -0.001 0.000 0.974 193 Q CA 1.375 57.178 55.803 -0.000 0.000 0.840 193 Q CB -0.253 28.485 28.738 -0.000 0.000 0.898 193 Q HN 0.432 nan 8.270 nan 0.000 0.430 194 K N 0.315 120.715 120.400 -0.001 0.000 2.063 194 K HA -0.112 4.205 4.320 -0.004 0.000 0.208 194 K C 2.260 178.859 176.600 -0.001 0.000 1.048 194 K CA 1.512 57.798 56.287 -0.001 0.000 0.928 194 K CB -0.137 32.363 32.500 -0.001 0.000 0.713 194 K HN 0.249 nan 8.250 nan 0.000 0.442 195 L N 0.658 121.880 121.223 -0.001 0.000 2.093 195 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 195 L C 2.363 179.232 176.870 -0.001 0.000 1.085 195 L CA 0.929 55.768 54.840 -0.001 0.000 0.755 195 L CB -0.358 41.701 42.059 -0.000 0.000 0.904 195 L HN 0.106 nan 8.230 nan 0.000 0.435 196 S N 0.279 115.979 115.700 -0.000 0.000 2.356 196 S HA -0.193 4.275 4.470 -0.004 0.000 0.223 196 S C 1.886 176.485 174.600 -0.001 0.000 1.032 196 S CA 1.233 59.433 58.200 -0.000 0.000 1.005 196 S CB -0.464 62.736 63.200 -0.000 0.000 0.867 196 S HN 0.235 nan 8.310 nan 0.000 0.449 197 L N 1.965 123.187 121.223 -0.001 0.000 2.043 197 L HA -0.088 4.250 4.340 -0.004 0.000 0.212 197 L C 1.970 178.838 176.870 -0.003 0.000 1.075 197 L CA 1.554 56.392 54.840 -0.002 0.000 0.752 197 L CB -0.727 41.330 42.059 -0.002 0.000 0.891 197 L HN 0.291 nan 8.230 nan 0.000 0.432 198 I N -0.830 119.738 120.570 -0.003 0.000 2.179 198 I HA -0.255 3.913 4.170 -0.004 0.000 0.242 198 I C 2.476 178.591 176.117 -0.004 0.000 1.088 198 I CA 1.455 62.752 61.300 -0.004 0.000 1.357 198 I CB -0.996 37.001 38.000 -0.004 0.000 1.051 198 I HN 0.423 nan 8.210 nan 0.000 0.409 199 G N 0.864 109.662 108.800 -0.002 0.000 2.476 199 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.218 199 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.218 199 G C 1.674 176.572 174.900 -0.002 0.000 1.164 199 G CA 0.769 45.868 45.100 -0.002 0.000 0.768 199 G HN 0.292 nan 8.290 nan 0.000 0.560 200 L N -0.277 120.945 121.223 -0.002 0.000 2.056 200 L HA -0.003 4.335 4.340 -0.004 0.000 0.207 200 L C 2.934 179.802 176.870 -0.003 0.000 1.078 200 L CA 1.196 56.035 54.840 -0.001 0.000 0.749 200 L CB -0.303 41.755 42.059 -0.001 0.000 0.901 200 L HN 0.155 nan 8.230 nan 0.000 0.433 201 K N -0.101 120.297 120.400 -0.004 0.000 2.155 201 K HA -0.100 4.218 4.320 -0.004 0.000 0.203 201 K C 2.332 178.926 176.600 -0.010 0.000 1.052 201 K CA 1.543 57.826 56.287 -0.007 0.000 0.948 201 K CB -0.024 32.471 32.500 -0.007 0.000 0.728 201 K HN 0.375 nan 8.250 nan 0.000 0.448 202 S N 0.604 116.298 115.700 -0.009 0.000 2.446 202 S HA -0.116 4.352 4.470 -0.004 0.000 0.225 202 S C 1.669 176.262 174.600 -0.011 0.000 1.016 202 S CA 1.124 59.316 58.200 -0.012 0.000 0.943 202 S CB -0.036 63.157 63.200 -0.011 0.000 0.786 202 S HN 0.173 nan 8.310 nan 0.000 0.508 203 D N 1.422 121.818 120.400 -0.006 0.000 2.144 203 D HA -0.048 4.590 4.640 -0.004 0.000 0.200 203 D C 1.787 178.086 176.300 -0.002 0.000 0.978 203 D CA 0.825 54.824 54.000 -0.002 0.000 0.833 203 D CB -0.378 40.423 40.800 0.002 0.000 0.961 203 D HN 0.355 nan 8.370 nan 0.000 0.470 204 L N 0.508 121.729 121.223 -0.004 0.000 2.005 204 L HA 0.053 4.391 4.340 -0.004 0.000 0.207 204 L C 2.205 179.068 176.870 -0.012 0.000 1.072 204 L CA 2.182 57.020 54.840 -0.004 0.000 0.744 204 L CB -1.040 41.017 42.059 -0.004 0.000 0.895 204 L HN 0.033 nan 8.230 nan 0.000 0.433 205 A N -0.557 122.252 122.820 -0.020 0.000 1.978 205 A HA -0.248 4.070 4.320 -0.004 0.000 0.220 205 A C 2.528 180.082 177.584 -0.051 0.000 1.170 205 A CA 1.810 53.827 52.037 -0.034 0.000 0.636 205 A CB -0.698 18.281 19.000 -0.035 0.000 0.810 205 A HN 0.501 nan 8.150 nan 0.000 0.448 206 R N -0.200 120.276 120.500 -0.039 0.000 2.096 206 R HA -0.101 4.237 4.340 -0.004 0.000 0.235 206 R C 1.903 178.185 176.300 -0.029 0.000 1.127 206 R CA 1.609 57.681 56.100 -0.046 0.000 0.968 206 R CB -0.182 30.108 30.300 -0.018 0.000 0.861 206 R HN 0.553 nan 8.270 nan 0.000 0.440 207 K N 0.044 120.444 120.400 -0.001 0.000 2.211 207 K HA -0.072 4.246 4.320 -0.004 0.000 0.203 207 K C 1.996 178.612 176.600 0.027 0.000 1.050 207 K CA 0.878 57.184 56.287 0.031 0.000 0.945 207 K CB 0.073 32.589 32.500 0.027 0.000 0.732 207 K HN 0.195 nan 8.250 nan 0.000 0.451 208 L N 0.557 121.772 121.223 -0.014 0.000 2.209 208 L HA -0.033 4.305 4.340 -0.004 0.000 0.207 208 L C 2.097 178.932 176.870 -0.059 0.000 1.094 208 L CA 0.329 55.159 54.840 -0.017 0.000 0.790 208 L CB -0.326 41.719 42.059 -0.023 0.000 0.932 208 L HN 0.101 nan 8.230 nan 0.000 0.447 209 I N -0.315 120.160 120.570 -0.159 0.000 2.322 209 I HA -0.487 3.681 4.170 -0.004 0.000 0.235 209 I C 2.481 178.446 176.117 -0.252 0.000 0.967 209 I CA 2.213 63.328 61.300 -0.309 0.000 1.260 209 I CB -0.474 37.146 38.000 -0.633 0.000 0.968 209 I HN 0.192 nan 8.210 nan 0.000 0.398 210 Y N 0.475 120.775 120.300 -0.000 0.000 2.184 210 Y HA -0.153 4.396 4.550 -0.001 0.000 0.290 210 Y C 2.529 178.429 175.900 -0.000 0.000 1.129 210 Y CA 1.269 59.369 58.100 -0.000 0.000 1.144 210 Y CB -0.440 38.020 38.460 -0.000 0.000 0.995 210 Y HN 0.165 nan 8.280 nan 0.000 0.513 211 K N -1.060 119.426 120.400 0.143 0.000 2.099 211 K HA -0.019 4.299 4.320 -0.004 0.000 0.203 211 K C -0.030 176.595 176.600 0.042 0.000 1.047 211 K CA 1.058 57.395 56.287 0.083 0.000 0.963 211 K CB 0.048 32.590 32.500 0.072 0.000 0.759 211 K HN 0.029 nan 8.250 nan 0.000 0.451 212 D N 1.344 121.759 120.400 0.024 0.000 2.460 212 D HA 0.178 4.816 4.640 -0.004 0.000 0.268 212 D C -2.170 174.123 176.300 -0.011 0.000 1.153 212 D CA -2.366 51.638 54.000 0.007 0.000 0.929 212 D CB 1.404 42.208 40.800 0.006 0.000 1.015 212 D HN -0.123 nan 8.370 nan 0.000 0.502 213 P HA -0.007 nan 4.420 nan 0.000 0.221 213 P C 1.249 178.533 177.300 -0.027 0.000 1.155 213 P CA 0.399 63.479 63.100 -0.034 0.000 0.812 213 P CB 0.585 32.268 31.700 -0.029 0.000 0.801 214 E N -0.061 120.130 120.200 -0.015 0.000 2.160 214 E HA -0.270 4.078 4.350 -0.004 0.000 0.195 214 E C 2.035 178.627 176.600 -0.014 0.000 0.991 214 E CA 1.054 57.446 56.400 -0.013 0.000 0.810 214 E CB -0.010 29.686 29.700 -0.007 0.000 0.742 214 E HN 0.073 nan 8.360 nan 0.000 0.466 215 Q N -0.569 119.222 119.800 -0.015 0.000 2.373 215 Q HA 0.151 4.488 4.340 -0.004 0.000 0.210 215 Q C 1.719 177.707 176.000 -0.020 0.000 0.913 215 Q CA 0.971 56.766 55.803 -0.014 0.000 0.911 215 Q CB -0.010 28.723 28.738 -0.009 0.000 1.040 215 Q HN 0.253 nan 8.270 nan 0.000 0.521 216 A N 0.785 123.588 122.820 -0.029 0.000 1.908 216 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 216 A C 2.266 179.829 177.584 -0.035 0.000 1.181 216 A CA 1.869 53.883 52.037 -0.039 0.000 0.627 216 A CB -1.180 17.782 19.000 -0.064 0.000 0.818 216 A HN 0.529 nan 8.150 nan 0.000 0.445 217 A N -0.873 121.928 122.820 -0.032 0.000 2.067 217 A HA -0.104 4.214 4.320 -0.004 0.000 0.219 217 A C 2.233 179.805 177.584 -0.020 0.000 1.158 217 A CA 1.377 53.397 52.037 -0.027 0.000 0.661 217 A CB -0.376 18.610 19.000 -0.024 0.000 0.801 217 A HN 0.560 nan 8.150 nan 0.000 0.452 218 R N -0.640 119.849 120.500 -0.018 0.000 2.062 218 R HA -0.053 4.285 4.340 -0.004 0.000 0.226 218 R C 1.950 178.242 176.300 -0.013 0.000 1.125 218 R CA 1.079 57.171 56.100 -0.014 0.000 0.966 218 R CB -0.247 30.047 30.300 -0.011 0.000 0.861 218 R HN 0.416 nan 8.270 nan 0.000 0.433 219 E N 0.922 121.113 120.200 -0.015 0.000 2.114 219 E HA -0.218 4.130 4.350 -0.004 0.000 0.199 219 E C 1.920 178.511 176.600 -0.015 0.000 1.008 219 E CA 1.148 57.540 56.400 -0.014 0.000 0.810 219 E CB -0.193 29.497 29.700 -0.016 0.000 0.739 219 E HN 0.139 nan 8.360 nan 0.000 0.456 220 L N 1.023 122.235 121.223 -0.018 0.000 2.156 220 L HA -0.050 4.288 4.340 -0.004 0.000 0.208 220 L C 2.274 179.135 176.870 -0.015 0.000 1.095 220 L CA 1.351 56.180 54.840 -0.019 0.000 0.770 220 L CB -0.558 41.487 42.059 -0.024 0.000 0.914 220 L HN 0.030 nan 8.230 nan 0.000 0.439 221 K N -1.257 119.135 120.400 -0.014 0.000 2.103 221 K HA -0.198 4.120 4.320 -0.004 0.000 0.207 221 K C 2.411 179.005 176.600 -0.010 0.000 1.048 221 K CA 1.557 57.837 56.287 -0.011 0.000 0.930 221 K CB -0.076 32.417 32.500 -0.010 0.000 0.716 221 K HN 0.225 nan 8.250 nan 0.000 0.444 222 S N -0.046 115.648 115.700 -0.010 0.000 2.368 222 S HA -0.098 4.370 4.470 -0.004 0.000 0.225 222 S C 1.868 176.463 174.600 -0.008 0.000 1.030 222 S CA 1.203 59.398 58.200 -0.008 0.000 0.999 222 S CB -0.099 63.096 63.200 -0.008 0.000 0.844 222 S HN 0.173 nan 8.310 nan 0.000 0.459 223 V N 1.510 121.418 119.914 -0.009 0.000 2.343 223 V HA -0.193 3.925 4.120 -0.004 0.000 0.247 223 V C 2.595 178.684 176.094 -0.008 0.000 1.051 223 V CA 2.187 64.482 62.300 -0.008 0.000 1.036 223 V CB -0.860 30.957 31.823 -0.010 0.000 0.654 223 V HN 0.527 nan 8.190 nan 0.000 0.451 224 Q N -0.311 119.484 119.800 -0.009 0.000 2.014 224 Q HA -0.271 4.067 4.340 -0.004 0.000 0.207 224 Q C 2.436 178.432 176.000 -0.006 0.000 0.993 224 Q CA 2.204 58.002 55.803 -0.008 0.000 0.850 224 Q CB -0.145 28.587 28.738 -0.008 0.000 0.916 224 Q HN 0.693 nan 8.270 nan 0.000 0.417 225 Q N -1.071 118.725 119.800 -0.006 0.000 2.226 225 Q HA -0.119 4.219 4.340 -0.004 0.000 0.204 225 Q C 1.895 177.893 176.000 -0.005 0.000 0.975 225 Q CA 1.610 57.410 55.803 -0.005 0.000 0.866 225 Q CB -0.021 28.714 28.738 -0.006 0.000 0.915 225 Q HN 0.377 nan 8.270 nan 0.000 0.440 226 T N 0.938 115.489 114.554 -0.005 0.000 2.985 226 T HA 0.033 4.381 4.350 -0.004 0.000 0.266 226 T C 1.946 176.644 174.700 -0.004 0.000 1.076 226 T CA 0.870 62.967 62.100 -0.004 0.000 1.135 226 T CB -0.040 68.825 68.868 -0.004 0.000 0.890 226 T HN 0.373 nan 8.240 nan 0.000 0.480 227 A N 2.033 124.851 122.820 -0.004 0.000 1.898 227 A HA -0.057 4.260 4.320 -0.004 0.000 0.216 227 A C 2.373 179.955 177.584 -0.003 0.000 1.181 227 A CA 0.917 52.952 52.037 -0.004 0.000 0.620 227 A CB -0.370 18.628 19.000 -0.004 0.000 0.819 227 A HN 0.152 nan 8.150 nan 0.000 0.442 228 R N 0.013 120.511 120.500 -0.004 0.000 2.148 228 R HA -0.168 4.170 4.340 -0.004 0.000 0.230 228 R C 2.568 178.866 176.300 -0.003 0.000 1.120 228 R CA 2.495 58.593 56.100 -0.003 0.000 0.902 228 R CB -1.647 28.651 30.300 -0.004 0.000 0.839 228 R HN 0.710 nan 8.270 nan 0.000 0.431 229 T N -0.994 113.558 114.554 -0.003 0.000 2.714 229 T HA -0.169 4.179 4.350 -0.004 0.000 0.268 229 T C 2.144 176.843 174.700 -0.002 0.000 1.036 229 T CA 2.148 64.246 62.100 -0.003 0.000 1.148 229 T CB -0.427 68.439 68.868 -0.003 0.000 0.856 229 T HN 0.158 nan 8.240 nan 0.000 0.462 230 S N 1.342 117.041 115.700 -0.002 0.000 2.383 230 S HA 0.093 4.561 4.470 -0.004 0.000 0.227 230 S C 1.821 176.420 174.600 -0.001 0.000 1.026 230 S CA 0.898 59.097 58.200 -0.001 0.000 0.981 230 S CB -0.505 62.694 63.200 -0.001 0.000 0.818 230 S HN 0.365 nan 8.310 nan 0.000 0.472 231 L N 2.639 123.862 121.223 -0.001 0.000 2.093 231 L HA 0.005 4.343 4.340 -0.004 0.000 0.208 231 L C 1.585 178.455 176.870 -0.001 0.000 1.085 231 L CA 1.493 56.333 54.840 -0.001 0.000 0.755 231 L CB -0.685 41.374 42.059 -0.001 0.000 0.904 231 L HN 0.147 nan 8.230 nan 0.000 0.435 232 N N -0.437 118.262 118.700 -0.001 0.000 2.244 232 N HA -0.186 4.552 4.740 -0.004 0.000 0.183 232 N C 1.774 177.284 175.510 -0.000 0.000 1.016 232 N CA 0.997 54.046 53.050 -0.001 0.000 0.866 232 N CB -0.164 38.322 38.487 -0.002 0.000 0.980 232 N HN 0.339 nan 8.380 nan 0.000 0.430 233 E N 1.017 121.217 120.200 -0.000 0.000 2.072 233 E HA -0.026 4.322 4.350 -0.004 0.000 0.191 233 E C 1.880 178.481 176.600 0.001 0.000 0.985 233 E CA 0.406 56.806 56.400 0.000 0.000 0.801 233 E CB -0.258 29.442 29.700 0.000 0.000 0.750 233 E HN 0.027 nan 8.360 nan 0.000 0.452 234 V N 0.870 120.785 119.914 0.001 0.000 2.392 234 V HA -0.270 3.848 4.120 -0.004 0.000 0.249 234 V C 2.419 178.514 176.094 0.002 0.000 1.059 234 V CA 2.024 64.325 62.300 0.002 0.000 1.051 234 V CB -0.446 31.378 31.823 0.002 0.000 0.658 234 V HN 0.230 nan 8.190 nan 0.000 0.455 235 R N -0.084 120.417 120.500 0.001 0.000 2.088 235 R HA -0.204 4.134 4.340 -0.004 0.000 0.232 235 R C 2.463 178.765 176.300 0.002 0.000 1.136 235 R CA 1.680 57.781 56.100 0.002 0.000 0.926 235 R CB -0.438 29.862 30.300 0.001 0.000 0.837 235 R HN 0.273 nan 8.270 nan 0.000 0.429 236 K N 0.672 121.072 120.400 0.002 0.000 2.117 236 K HA -0.206 4.112 4.320 -0.004 0.000 0.215 236 K C 1.865 178.467 176.600 0.003 0.000 1.053 236 K CA 1.710 57.998 56.287 0.002 0.000 0.935 236 K CB -0.605 31.895 32.500 0.001 0.000 0.719 236 K HN 0.329 nan 8.250 nan 0.000 0.460 237 I N -0.603 119.969 120.570 0.004 0.000 2.406 237 I HA -0.171 3.997 4.170 -0.004 0.000 0.249 237 I C 2.085 178.206 176.117 0.007 0.000 1.122 237 I CA 0.609 61.912 61.300 0.005 0.000 1.431 237 I CB -0.264 37.739 38.000 0.005 0.000 1.087 237 I HN -0.129 nan 8.210 nan 0.000 0.424 238 V N 1.324 121.241 119.914 0.006 0.000 2.427 238 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 238 V C 2.753 178.852 176.094 0.008 0.000 1.051 238 V CA 2.214 64.518 62.300 0.007 0.000 1.048 238 V CB -0.458 31.368 31.823 0.006 0.000 0.666 238 V HN 0.590 nan 8.190 nan 0.000 0.456 239 S N 0.992 116.696 115.700 0.007 0.000 2.345 239 S HA -0.227 4.241 4.470 -0.004 0.000 0.220 239 S C 2.267 176.872 174.600 0.009 0.000 1.031 239 S CA 1.805 60.009 58.200 0.007 0.000 0.996 239 S CB -0.940 62.263 63.200 0.005 0.000 0.882 239 S HN 0.725 nan 8.310 nan 0.000 0.445 240 S N 2.488 118.193 115.700 0.009 0.000 2.380 240 S HA -0.115 4.353 4.470 -0.004 0.000 0.229 240 S C 1.234 175.843 174.600 0.015 0.000 1.043 240 S CA 0.991 59.197 58.200 0.011 0.000 1.038 240 S CB -0.960 62.245 63.200 0.009 0.000 0.872 240 S HN 0.387 nan 8.310 nan 0.000 0.456 246 L N 3.856 125.160 121.223 0.133 0.000 2.034 246 L HA 0.146 4.484 4.340 -0.004 0.000 0.203 246 L C 1.909 178.918 176.870 0.232 0.000 1.074 246 L CA 2.136 57.070 54.840 0.157 0.000 0.748 246 L CB -0.418 41.731 42.059 0.150 0.000 0.905 246 L HN 0.788 nan 8.230 nan 0.000 0.439 247 K N -1.143 119.473 120.400 0.360 0.000 2.442 247 K HA -0.191 4.127 4.320 -0.004 0.000 0.198 247 K C 1.067 177.723 176.600 0.094 0.000 1.044 247 K CA 1.735 58.180 56.287 0.263 0.000 0.948 247 K CB -0.234 32.309 32.500 0.073 0.000 0.762 247 K HN 0.337 nan 8.250 nan 0.000 0.472 248 D N 1.183 121.629 120.400 0.077 0.000 2.149 248 D HA -0.108 4.530 4.640 -0.004 0.000 0.206 248 D C 1.775 178.080 176.300 0.008 0.000 0.967 248 D CA 0.829 54.845 54.000 0.027 0.000 0.848 248 D CB -0.150 40.666 40.800 0.026 0.000 0.998 248 D HN 0.219 nan 8.370 nan 0.000 0.474 249 E N 0.881 121.094 120.200 0.022 0.000 2.130 249 E HA -0.137 4.211 4.350 -0.004 0.000 0.196 249 E C 2.136 178.715 176.600 -0.034 0.000 0.998 249 E CA 0.629 57.028 56.400 -0.003 0.000 0.806 249 E CB -0.448 29.258 29.700 0.010 0.000 0.738 249 E HN 0.236 nan 8.360 nan 0.000 0.459 250 L N 0.059 121.273 121.223 -0.016 0.000 2.013 250 L HA -0.247 4.091 4.340 -0.004 0.000 0.212 250 L C 2.477 179.251 176.870 -0.160 0.000 1.073 250 L CA 1.658 56.450 54.840 -0.080 0.000 0.753 250 L CB -0.526 41.503 42.059 -0.049 0.000 0.890 250 L HN 0.262 nan 8.230 nan 0.000 0.432 251 I N -0.710 119.797 120.570 -0.105 0.000 2.252 251 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 251 I C 2.266 178.300 176.117 -0.138 0.000 1.102 251 I CA 0.985 62.213 61.300 -0.120 0.000 1.385 251 I CB -0.521 37.438 38.000 -0.068 0.000 1.064 251 I HN 0.349 nan 8.210 nan 0.000 0.414 252 N N 1.560 120.199 118.700 -0.101 0.000 2.120 252 N HA -0.161 4.576 4.740 -0.004 0.000 0.188 252 N C 2.015 177.454 175.510 -0.119 0.000 1.024 252 N CA 1.867 54.864 53.050 -0.089 0.000 0.852 252 N CB -0.223 38.231 38.487 -0.054 0.000 1.003 252 N HN 0.532 nan 8.380 nan 0.000 0.424 253 I N -1.067 119.414 120.570 -0.148 0.000 2.439 253 I HA -0.094 4.074 4.170 -0.004 0.000 0.251 253 I C 2.214 178.132 176.117 -0.332 0.000 1.139 253 I CA 1.138 62.332 61.300 -0.177 0.000 1.438 253 I CB -0.210 37.707 38.000 -0.139 0.000 1.085 253 I HN -0.099 nan 8.210 nan 0.000 0.427 254 K N 0.764 120.868 120.400 -0.493 0.000 2.074 254 K HA -0.266 4.051 4.320 -0.004 0.000 0.209 254 K C 2.257 178.648 176.600 -0.349 0.000 1.048 254 K CA 2.282 58.147 56.287 -0.703 0.000 0.926 254 K CB -0.096 32.075 32.500 -0.548 0.000 0.713 254 K HN 0.385 nan 8.250 nan 0.000 0.444 255 Q N 0.480 120.151 119.800 -0.215 0.000 2.119 255 Q HA -0.014 4.324 4.340 -0.004 0.000 0.201 255 Q C 1.936 177.880 176.000 -0.093 0.000 0.972 255 Q CA 1.097 56.826 55.803 -0.122 0.000 0.847 255 Q CB 0.014 28.700 28.738 -0.086 0.000 0.903 255 Q HN 0.335 nan 8.270 nan 0.000 0.433 256 I N -0.296 120.215 120.570 -0.098 0.000 2.163 256 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 256 I C 1.860 177.954 176.117 -0.038 0.000 1.085 256 I CA 1.221 62.487 61.300 -0.056 0.000 1.347 256 I CB -0.295 37.678 38.000 -0.046 0.000 1.044 256 I HN 0.214 nan 8.210 nan 0.000 0.408 257 L N -0.013 121.178 121.223 -0.054 0.000 2.068 257 L HA -0.141 4.197 4.340 -0.004 0.000 0.204 257 L C 2.526 179.399 176.870 0.006 0.000 1.076 257 L CA 1.109 55.948 54.840 -0.002 0.000 0.753 257 L CB -0.639 41.443 42.059 0.038 0.000 0.910 257 L HN 0.181 nan 8.230 nan 0.000 0.439 258 E N 0.240 120.425 120.200 -0.025 0.000 2.169 258 E HA -0.318 4.030 4.350 -0.004 0.000 0.202 258 E C 2.109 178.710 176.600 0.002 0.000 1.016 258 E CA 1.546 57.945 56.400 -0.003 0.000 0.817 258 E CB -0.081 29.602 29.700 -0.029 0.000 0.736 258 E HN 0.532 nan 8.360 nan 0.000 0.462 259 A N 0.546 123.360 122.820 -0.011 0.000 1.975 259 A HA 0.141 4.459 4.320 -0.004 0.000 0.215 259 A C 2.127 179.714 177.584 0.004 0.000 1.170 259 A CA 1.000 53.033 52.037 -0.005 0.000 0.656 259 A CB 0.007 18.999 19.000 -0.014 0.000 0.821 259 A HN 0.245 nan 8.150 nan 0.000 0.449 260 A N -1.101 121.725 122.820 0.010 0.000 2.252 260 A HA 0.235 4.552 4.320 -0.004 0.000 0.207 260 A C 0.536 178.135 177.584 0.025 0.000 1.194 260 A CA 0.784 52.832 52.037 0.018 0.000 0.809 260 A CB -0.337 18.679 19.000 0.026 0.000 0.814 260 A HN 0.404 nan 8.150 nan 0.000 0.482 261 D N -1.185 119.230 120.400 0.026 0.000 2.945 261 D HA -0.140 4.497 4.640 -0.004 0.000 0.225 261 D C -0.261 176.064 176.300 0.043 0.000 1.158 261 D CA 0.945 54.964 54.000 0.031 0.000 0.805 261 D CB -1.169 39.645 40.800 0.025 0.000 1.098 261 D HN 0.546 nan 8.370 nan 0.000 0.426 262 I N 0.626 121.229 120.570 0.054 0.000 2.437 262 I HA 0.232 4.400 4.170 -0.004 0.000 0.298 262 I C 1.018 177.196 176.117 0.102 0.000 0.984 262 I CA -0.903 60.441 61.300 0.074 0.000 1.214 262 I CB 1.487 39.536 38.000 0.082 0.000 1.365 262 I HN -0.085 nan 8.210 nan 0.000 0.469 263 M N 6.697 126.358 119.600 0.102 0.000 2.188 263 M HA 0.174 4.652 4.480 -0.004 0.000 0.354 263 M C -1.094 175.319 176.300 0.189 0.000 1.342 263 M CA 0.320 55.692 55.300 0.120 0.000 1.117 263 M CB 0.286 32.930 32.600 0.074 0.000 1.670 263 M HN 0.375 nan 8.290 nan 0.000 0.466 264 F N 7.435 127.412 119.950 0.045 0.000 2.334 264 F HA 0.493 5.018 4.527 -0.003 0.000 0.365 264 F C -1.083 174.769 175.800 0.086 0.000 1.124 264 F CA -0.908 57.129 58.000 0.060 0.000 1.166 264 F CB 0.109 39.140 39.000 0.053 0.000 1.355 264 F HN 0.506 nan 8.300 nan 0.000 0.532 265 I N 7.089 127.467 120.570 -0.320 0.000 2.291 265 I HA 0.101 4.269 4.170 -0.004 0.000 0.292 265 I C -1.205 174.619 176.117 -0.488 0.000 1.064 265 I CA -0.512 60.607 61.300 -0.302 0.000 1.269 265 I CB 0.356 38.271 38.000 -0.142 0.000 1.418 265 I HN 0.463 nan 8.210 nan 0.000 0.485 266 Y N 6.733 126.677 120.300 -0.593 0.000 2.329 266 Y HA 0.364 4.912 4.550 -0.003 0.000 0.328 266 Y C -0.696 175.109 175.900 -0.159 0.000 0.992 266 Y CA -0.947 56.894 58.100 -0.433 0.000 1.151 266 Y CB 1.336 39.521 38.460 -0.458 0.000 1.150 266 Y HN 0.471 nan 8.280 nan 0.000 0.450 267 E N 5.524 125.390 120.200 -0.556 0.000 2.173 267 E HA 0.096 4.444 4.350 -0.004 0.000 0.249 267 E C -0.802 175.424 176.600 -0.623 0.000 0.923 267 E CA -0.627 55.502 56.400 -0.451 0.000 0.754 267 E CB 1.332 30.892 29.700 -0.233 0.000 1.177 267 E HN 0.754 nan 8.360 nan 0.000 0.430 268 E N 2.930 122.719 120.200 -0.685 0.000 2.502 268 E HA -0.111 4.237 4.350 -0.004 0.000 0.261 268 E C -0.260 176.239 176.600 -0.169 0.000 0.974 268 E CA 0.792 56.916 56.400 -0.459 0.000 0.936 268 E CB 0.722 30.367 29.700 -0.091 0.000 0.926 268 E HN 0.491 nan 8.360 nan 0.000 0.459 269 E N 2.596 122.779 120.200 -0.028 0.000 2.549 269 E HA 0.288 4.635 4.350 -0.004 0.000 0.200 269 E C -0.858 175.809 176.600 0.111 0.000 0.732 269 E CA -0.870 55.539 56.400 0.016 0.000 0.987 269 E CB 0.852 30.548 29.700 -0.007 0.000 1.810 269 E HN 0.184 nan 8.360 nan 0.000 0.377 270 K N 1.941 122.396 120.400 0.092 0.000 2.250 270 K HA 0.061 4.379 4.320 -0.004 0.000 0.285 270 K C -0.971 175.730 176.600 0.169 0.000 1.097 270 K CA -0.248 56.117 56.287 0.130 0.000 0.913 270 K CB -0.005 32.537 32.500 0.071 0.000 1.179 270 K HN 0.452 nan 8.250 nan 0.000 0.462 271 W N 6.147 127.469 121.300 0.037 0.000 2.520 271 W HA -0.028 4.630 4.660 -0.004 0.000 0.337 271 W C -1.960 174.579 176.519 0.034 0.000 1.406 271 W CA -0.897 56.477 57.345 0.049 0.000 1.318 271 W CB 0.195 29.686 29.460 0.051 0.000 1.338 271 W HN 0.379 nan 8.180 nan 0.000 0.570 272 P HA -0.033 nan 4.420 nan 0.000 0.271 272 P C 0.172 177.485 177.300 0.021 0.000 1.233 272 P CA 0.527 63.592 63.100 -0.059 0.000 0.789 272 P CB 0.762 32.374 31.700 -0.146 0.000 0.951 273 E N -0.123 120.091 120.200 0.023 0.000 2.357 273 E HA 0.039 4.387 4.350 -0.004 0.000 0.202 273 E C -0.026 176.587 176.600 0.023 0.000 0.855 273 E CA 0.137 56.562 56.400 0.042 0.000 1.048 273 E CB -0.424 29.298 29.700 0.036 0.000 1.037 273 E HN 0.352 nan 8.360 nan 0.000 0.499 274 N N 1.739 120.444 118.700 0.009 0.000 3.059 274 N HA 0.174 4.912 4.740 -0.004 0.000 0.321 274 N C -0.941 174.577 175.510 0.015 0.000 1.224 274 N CA 0.390 53.449 53.050 0.014 0.000 1.197 274 N CB -0.006 38.492 38.487 0.018 0.000 1.453 274 N HN 0.205 nan 8.380 nan 0.000 0.544 275 I N -0.162 120.416 120.570 0.013 0.000 2.692 275 I HA 0.284 4.452 4.170 -0.004 0.000 0.293 275 I C -0.058 176.072 176.117 0.021 0.000 1.200 275 I CA -0.573 60.733 61.300 0.010 0.000 1.036 275 I CB 1.294 39.285 38.000 -0.015 0.000 1.258 275 I HN 0.228 nan 8.210 nan 0.000 0.421 276 S N 6.168 121.880 115.700 0.021 0.000 2.632 276 S HA 0.300 4.768 4.470 -0.004 0.000 0.267 276 S C 0.334 174.953 174.600 0.030 0.000 1.193 276 S CA -0.544 57.670 58.200 0.024 0.000 1.003 276 S CB 1.277 64.487 63.200 0.017 0.000 1.073 276 S HN 0.679 nan 8.310 nan 0.000 0.553 277 L N -0.642 120.601 121.223 0.032 0.000 2.556 277 L HA 0.450 4.787 4.340 -0.004 0.000 0.226 277 L C 1.637 178.533 176.870 0.043 0.000 1.089 277 L CA 0.753 55.617 54.840 0.039 0.000 0.864 277 L CB -1.133 40.949 42.059 0.039 0.000 1.067 277 L HN 0.779 nan 8.230 nan 0.000 0.477 278 L N -0.035 121.212 121.223 0.041 0.000 2.027 278 L HA -0.116 4.221 4.340 -0.004 0.000 0.206 278 L C 2.051 178.968 176.870 0.079 0.000 1.074 278 L CA 1.831 56.707 54.840 0.059 0.000 0.745 278 L CB -0.596 41.489 42.059 0.044 0.000 0.898 278 L HN 0.367 nan 8.230 nan 0.000 0.433 279 N N -0.598 118.139 118.700 0.062 0.000 2.025 279 N HA -0.305 4.432 4.740 -0.004 0.000 0.194 279 N C 1.720 177.259 175.510 0.047 0.000 1.044 279 N CA 1.498 54.587 53.050 0.064 0.000 0.851 279 N CB -0.232 38.280 38.487 0.042 0.000 1.036 279 N HN 0.503 nan 8.380 nan 0.000 0.422 280 E N 1.174 121.394 120.200 0.033 0.000 2.086 280 E HA -0.275 4.073 4.350 -0.004 0.000 0.200 280 E C 1.669 178.289 176.600 0.032 0.000 1.012 280 E CA 1.489 57.904 56.400 0.025 0.000 0.812 280 E CB -0.022 29.700 29.700 0.037 0.000 0.743 280 E HN 0.222 nan 8.360 nan 0.000 0.453 281 N N -0.003 118.722 118.700 0.043 0.000 2.216 281 N HA -0.050 4.687 4.740 -0.004 0.000 0.183 281 N C 1.803 177.334 175.510 0.035 0.000 1.017 281 N CA 1.096 54.170 53.050 0.040 0.000 0.861 281 N CB -0.113 38.400 38.487 0.044 0.000 0.986 281 N HN 0.290 nan 8.380 nan 0.000 0.428 282 I N 0.640 121.240 120.570 0.049 0.000 2.127 282 I HA -0.302 3.866 4.170 -0.004 0.000 0.241 282 I C 2.138 178.262 176.117 0.012 0.000 1.075 282 I CA 0.864 62.184 61.300 0.035 0.000 1.334 282 I CB -0.339 37.706 38.000 0.076 0.000 1.040 282 I HN 0.125 nan 8.210 nan 0.000 0.405 283 L N -0.008 121.226 121.223 0.018 0.000 1.963 283 L HA -0.327 4.011 4.340 -0.004 0.000 0.220 283 L C 2.771 179.640 176.870 -0.000 0.000 1.076 283 L CA 1.741 56.582 54.840 0.002 0.000 0.772 283 L CB -0.721 41.331 42.059 -0.011 0.000 0.892 283 L HN 0.255 nan 8.230 nan 0.000 0.435 284 S N -0.359 115.345 115.700 0.006 0.000 2.414 284 S HA -0.342 4.125 4.470 -0.004 0.000 0.238 284 S C 1.900 176.502 174.600 0.004 0.000 1.055 284 S CA 2.245 60.452 58.200 0.010 0.000 1.174 284 S CB -0.430 62.782 63.200 0.020 0.000 1.087 284 S HN 0.291 nan 8.310 nan 0.000 0.428 285 M N 0.414 120.015 119.600 0.001 0.000 2.089 285 M HA -0.226 4.251 4.480 -0.004 0.000 0.257 285 M C 2.425 178.717 176.300 -0.013 0.000 1.071 285 M CA 1.552 56.847 55.300 -0.008 0.000 1.096 285 M CB -0.839 31.752 32.600 -0.015 0.000 1.330 285 M HN 0.431 nan 8.290 nan 0.000 0.403 286 C N -0.261 119.029 119.300 -0.017 0.000 2.419 286 C HA -0.111 4.347 4.460 -0.004 0.000 0.281 286 C C 2.576 177.562 174.990 -0.007 0.000 1.336 286 C CA 0.226 59.232 59.018 -0.019 0.000 1.770 286 C CB -1.304 26.423 27.740 -0.022 0.000 1.929 286 C HN 0.546 nan 8.230 nan 0.000 0.509 287 L N 1.643 122.866 121.223 -0.000 0.000 1.994 287 L HA -0.089 4.249 4.340 -0.004 0.000 0.208 287 L C 2.415 179.289 176.870 0.007 0.000 1.071 287 L CA 2.018 56.864 54.840 0.009 0.000 0.745 287 L CB -1.295 40.770 42.059 0.010 0.000 0.892 287 L HN 0.150 nan 8.230 nan 0.000 0.431 288 K N 0.063 120.463 120.400 0.001 0.000 2.044 288 K HA -0.236 4.082 4.320 -0.004 0.000 0.210 288 K C 2.079 178.681 176.600 0.003 0.000 1.049 288 K CA 1.776 58.062 56.287 -0.001 0.000 0.927 288 K CB -0.230 32.268 32.500 -0.003 0.000 0.713 288 K HN 0.259 nan 8.250 nan 0.000 0.443 289 E N -0.494 119.705 120.200 -0.002 0.000 2.230 289 E HA 0.094 4.442 4.350 -0.004 0.000 0.192 289 E C 1.566 178.163 176.600 -0.004 0.000 0.987 289 E CA 0.932 57.331 56.400 -0.003 0.000 0.841 289 E CB -0.042 29.651 29.700 -0.013 0.000 0.783 289 E HN 0.260 nan 8.360 nan 0.000 0.481 290 A N -0.127 122.692 122.820 -0.001 0.000 1.897 290 A HA -0.066 4.251 4.320 -0.004 0.000 0.215 290 A C 2.372 179.968 177.584 0.019 0.000 1.181 290 A CA 1.384 53.421 52.037 0.001 0.000 0.620 290 A CB -0.576 18.427 19.000 0.005 0.000 0.821 290 A HN 0.178 nan 8.150 nan 0.000 0.443 291 V N -0.905 119.026 119.914 0.029 0.000 2.453 291 V HA -0.158 3.960 4.120 -0.004 0.000 0.247 291 V C 2.690 178.812 176.094 0.046 0.000 1.048 291 V CA 2.300 64.626 62.300 0.043 0.000 1.049 291 V CB -0.756 31.088 31.823 0.034 0.000 0.672 291 V HN 0.595 nan 8.190 nan 0.000 0.457 292 T N 0.362 114.939 114.554 0.039 0.000 2.788 292 T HA -0.145 4.203 4.350 -0.004 0.000 0.268 292 T C 1.783 176.545 174.700 0.103 0.000 1.044 292 T CA 1.629 63.763 62.100 0.056 0.000 1.139 292 T CB -0.267 68.627 68.868 0.043 0.000 0.867 292 T HN 0.462 nan 8.240 nan 0.000 0.454 293 N N 0.572 119.307 118.700 0.058 0.000 2.300 293 N HA 0.011 4.749 4.740 -0.004 0.000 0.179 293 N C 1.853 177.416 175.510 0.088 0.000 1.016 293 N CA 0.529 53.575 53.050 -0.007 0.000 0.876 293 N CB -0.552 37.845 38.487 -0.150 0.000 0.979 293 N HN 0.222 nan 8.380 nan 0.000 0.432 294 V N 0.785 120.749 119.914 0.083 0.000 2.244 294 V HA -0.162 3.956 4.120 -0.004 0.000 0.244 294 V C 2.414 178.587 176.094 0.131 0.000 1.042 294 V CA 1.139 63.500 62.300 0.102 0.000 1.006 294 V CB -0.574 31.296 31.823 0.079 0.000 0.641 294 V HN 0.017 nan 8.190 nan 0.000 0.446 295 V N -0.155 119.826 119.914 0.111 0.000 2.250 295 V HA -0.372 3.746 4.120 -0.004 0.000 0.250 295 V C 2.429 178.588 176.094 0.108 0.000 1.060 295 V CA 2.400 64.755 62.300 0.092 0.000 1.030 295 V CB -0.765 31.098 31.823 0.067 0.000 0.643 295 V HN 0.510 nan 8.190 nan 0.000 0.445 296 K N -1.884 118.625 120.400 0.180 0.000 2.211 296 K HA -0.083 4.234 4.320 -0.004 0.000 0.203 296 K C 1.821 178.408 176.600 -0.023 0.000 1.050 296 K CA 1.373 57.732 56.287 0.120 0.000 0.945 296 K CB -0.052 32.574 32.500 0.210 0.000 0.732 296 K HN 0.720 nan 8.250 nan 0.000 0.451 297 H N -2.415 116.677 119.070 0.037 0.000 2.089 297 H HA 0.026 4.579 4.556 -0.004 0.000 0.206 297 H C 2.193 177.552 175.328 0.051 0.000 0.872 297 H CA 0.639 56.710 56.048 0.038 0.000 0.979 297 H CB 0.072 29.862 29.762 0.047 0.000 1.266 297 H HN 0.102 nan 8.280 nan 0.000 0.389 298 S N 1.383 117.219 115.700 0.227 0.000 2.400 298 S HA -0.334 4.134 4.470 -0.004 0.000 0.234 298 S C 1.232 175.900 174.600 0.114 0.000 1.049 298 S CA 2.078 60.375 58.200 0.161 0.000 1.039 298 S CB -0.397 62.879 63.200 0.127 0.000 0.856 298 S HN 0.592 nan 8.310 nan 0.000 0.465 299 Q N -0.860 118.994 119.800 0.090 0.000 2.429 299 Q HA -0.167 4.171 4.340 -0.004 0.000 0.232 299 Q C 0.296 176.331 176.000 0.059 0.000 0.724 299 Q CA 0.319 56.159 55.803 0.062 0.000 1.287 299 Q CB -2.272 26.499 28.738 0.056 0.000 1.429 299 Q HN 0.919 nan 8.270 nan 0.000 0.721 300 A N 0.521 123.382 122.820 0.067 0.000 2.406 300 A HA 0.296 4.613 4.320 -0.004 0.000 0.243 300 A C 0.952 178.568 177.584 0.053 0.000 1.082 300 A CA 0.218 52.291 52.037 0.060 0.000 0.786 300 A CB 0.454 19.493 19.000 0.065 0.000 1.029 300 A HN 0.152 nan 8.150 nan 0.000 0.495 301 K N -0.307 120.122 120.400 0.048 0.000 2.402 301 K HA 0.191 4.509 4.320 -0.004 0.000 0.203 301 K C -0.460 176.171 176.600 0.051 0.000 1.077 301 K CA 0.613 56.928 56.287 0.046 0.000 1.051 301 K CB 0.871 33.393 32.500 0.036 0.000 0.907 301 K HN 0.705 nan 8.250 nan 0.000 0.554 302 T N -0.094 114.491 114.554 0.052 0.000 2.933 302 T HA 0.261 4.609 4.350 -0.004 0.000 0.305 302 T C -1.504 173.232 174.700 0.060 0.000 1.092 302 T CA -0.506 61.626 62.100 0.054 0.000 1.008 302 T CB 2.226 71.113 68.868 0.033 0.000 1.102 302 T HN 0.053 nan 8.240 nan 0.000 0.469 303 C N 3.640 122.987 119.300 0.078 0.000 2.431 303 C HA 0.762 5.220 4.460 -0.004 0.000 0.321 303 C C -0.525 174.484 174.990 0.031 0.000 1.202 303 C CA -0.665 58.404 59.018 0.084 0.000 1.398 303 C CB 0.444 28.276 27.740 0.153 0.000 2.047 303 C HN 0.947 nan 8.230 nan 0.000 0.465 304 R N 4.812 125.311 120.500 -0.000 0.000 2.393 304 R HA 0.706 5.044 4.340 -0.004 0.000 0.315 304 R C -1.712 174.579 176.300 -0.015 0.000 0.952 304 R CA -0.336 55.728 56.100 -0.062 0.000 0.842 304 R CB 1.680 31.950 30.300 -0.051 0.000 1.163 304 R HN 0.634 nan 8.270 nan 0.000 0.450 305 V N 4.613 124.514 119.914 -0.022 0.000 2.357 305 V HA 0.206 4.324 4.120 -0.004 0.000 0.284 305 V C -0.929 175.267 176.094 0.170 0.000 1.018 305 V CA -0.644 61.720 62.300 0.107 0.000 0.841 305 V CB 1.702 33.649 31.823 0.206 0.000 0.991 305 V HN 0.764 nan 8.190 nan 0.000 0.437 306 D N 5.545 126.004 120.400 0.098 0.000 2.392 306 D HA 0.450 5.088 4.640 -0.004 0.000 0.228 306 D C -0.355 175.995 176.300 0.083 0.000 1.074 306 D CA -0.248 53.795 54.000 0.072 0.000 0.838 306 D CB 1.204 42.011 40.800 0.011 0.000 1.067 306 D HN 0.289 nan 8.370 nan 0.000 0.511 307 I N 2.674 123.323 120.570 0.131 0.000 2.321 307 I HA 0.249 4.417 4.170 -0.004 0.000 0.291 307 I C -0.097 176.012 176.117 -0.013 0.000 0.998 307 I CA -0.415 60.903 61.300 0.029 0.000 1.227 307 I CB 0.969 38.965 38.000 -0.007 0.000 1.368 307 I HN 0.270 nan 8.210 nan 0.000 0.466 308 Q N 4.437 124.210 119.800 -0.045 0.000 2.292 308 Q HA 0.245 4.582 4.340 -0.004 0.000 0.270 308 Q C -0.693 175.281 176.000 -0.044 0.000 1.024 308 Q CA -0.930 54.855 55.803 -0.030 0.000 0.768 308 Q CB 3.085 31.816 28.738 -0.010 0.000 1.250 308 Q HN 0.451 nan 8.270 nan 0.000 0.447 309 Q N 3.020 122.796 119.800 -0.041 0.000 2.255 309 Q HA 0.232 4.570 4.340 -0.004 0.000 0.280 309 Q C -1.674 174.330 176.000 0.008 0.000 1.068 309 Q CA 0.768 56.556 55.803 -0.025 0.000 0.911 309 Q CB 0.252 28.979 28.738 -0.019 0.000 1.157 309 Q HN 0.570 nan 8.270 nan 0.000 0.380 310 L N 5.825 127.072 121.223 0.040 0.000 2.406 310 L HA 0.382 4.719 4.340 -0.004 0.000 0.270 310 L C -0.732 176.266 176.870 0.213 0.000 0.982 310 L CA -0.523 54.375 54.840 0.096 0.000 0.843 310 L CB 0.662 42.773 42.059 0.086 0.000 1.225 310 L HN 1.004 nan 8.230 nan 0.000 0.412 311 W N 2.412 123.703 121.300 -0.015 0.000 1.696 311 W HA -0.471 4.187 4.660 -0.004 0.000 0.262 311 W C 1.586 178.100 176.519 -0.010 0.000 0.996 311 W CA 1.902 59.241 57.345 -0.011 0.000 0.977 311 W CB -0.171 29.282 29.460 -0.011 0.000 0.886 311 W HN 0.634 nan 8.180 nan 0.000 0.559 312 K N 0.957 121.873 120.400 0.859 0.000 2.281 312 K HA -0.072 4.246 4.320 -0.004 0.000 0.203 312 K C 0.129 176.863 176.600 0.223 0.000 1.046 312 K CA 2.017 58.610 56.287 0.509 0.000 0.938 312 K CB -0.334 32.432 32.500 0.443 0.000 0.737 312 K HN 0.358 nan 8.250 nan 0.000 0.458 313 E N 0.127 120.442 120.200 0.191 0.000 2.356 313 E HA 0.371 4.719 4.350 -0.004 0.000 0.275 313 E C -1.101 175.536 176.600 0.061 0.000 0.904 313 E CA -1.101 55.359 56.400 0.099 0.000 0.757 313 E CB 1.679 31.428 29.700 0.081 0.000 1.232 313 E HN -0.134 nan 8.360 nan 0.000 0.442 314 V N 1.420 121.344 119.914 0.017 0.000 2.715 314 V HA 0.331 4.448 4.120 -0.004 0.000 0.299 314 V C -0.188 175.902 176.094 -0.006 0.000 1.054 314 V CA -0.563 61.724 62.300 -0.021 0.000 1.077 314 V CB 1.083 32.861 31.823 -0.075 0.000 0.972 314 V HN 0.565 nan 8.190 nan 0.000 0.484 315 V N 5.846 125.752 119.914 -0.014 0.000 2.525 315 V HA 0.483 4.601 4.120 -0.004 0.000 0.299 315 V C -0.399 175.689 176.094 -0.010 0.000 1.034 315 V CA -0.301 61.998 62.300 -0.001 0.000 0.863 315 V CB 1.821 33.648 31.823 0.007 0.000 0.999 315 V HN 0.699 nan 8.190 nan 0.000 0.423 316 I N 5.006 125.575 120.570 -0.002 0.000 2.390 316 I HA 0.352 4.520 4.170 -0.004 0.000 0.283 316 I C 0.331 176.459 176.117 0.018 0.000 1.016 316 I CA -0.314 60.990 61.300 0.007 0.000 1.151 316 I CB 2.049 40.049 38.000 0.001 0.000 1.293 316 I HN 0.665 nan 8.210 nan 0.000 0.458 317 T N 3.465 118.030 114.554 0.019 0.000 2.799 317 T HA 0.558 4.905 4.350 -0.004 0.000 0.286 317 T C -0.390 174.326 174.700 0.026 0.000 0.973 317 T CA -0.621 61.488 62.100 0.015 0.000 1.035 317 T CB 1.620 70.489 68.868 0.001 0.000 0.932 317 T HN 0.184 nan 8.240 nan 0.000 0.469 318 V N 4.462 124.389 119.914 0.023 0.000 2.293 318 V HA 0.396 4.513 4.120 -0.004 0.000 0.275 318 V C 0.139 176.243 176.094 0.017 0.000 1.021 318 V CA -0.653 61.668 62.300 0.035 0.000 0.815 318 V CB 0.802 32.651 31.823 0.044 0.000 1.025 318 V HN 1.129 nan 8.190 nan 0.000 0.448 319 S N 4.131 119.839 115.700 0.014 0.000 2.654 319 S HA 0.790 5.258 4.470 -0.004 0.000 0.283 319 S C -0.696 173.913 174.600 0.015 0.000 1.180 319 S CA -0.821 57.380 58.200 0.001 0.000 1.021 319 S CB 1.792 64.987 63.200 -0.008 0.000 1.018 319 S HN 0.908 nan 8.310 nan 0.000 0.532 320 D N -0.402 120.005 120.400 0.011 0.000 2.654 320 D HA 0.164 4.802 4.640 -0.004 0.000 0.231 320 D C -0.771 175.543 176.300 0.023 0.000 1.239 320 D CA -0.592 53.424 54.000 0.027 0.000 0.790 320 D CB 0.980 41.807 40.800 0.044 0.000 1.480 320 D HN 0.432 nan 8.370 nan 0.000 0.442 321 D N 0.586 121.004 120.400 0.030 0.000 2.289 321 D HA 0.100 4.738 4.640 -0.004 0.000 0.207 321 D C 1.417 177.741 176.300 0.039 0.000 0.966 321 D CA 0.486 54.503 54.000 0.028 0.000 0.868 321 D CB -0.528 40.287 40.800 0.025 0.000 0.943 321 D HN 0.540 nan 8.370 nan 0.000 0.514 322 G N 0.286 109.118 108.800 0.053 0.000 2.785 322 G HA2 0.276 4.234 3.960 -0.004 0.000 0.256 322 G HA3 0.276 4.234 3.960 -0.004 0.000 0.256 322 G C 0.258 175.209 174.900 0.085 0.000 1.248 322 G CA 0.422 45.563 45.100 0.069 0.000 0.914 322 G HN 0.375 nan 8.290 nan 0.000 0.580 323 T N -2.350 112.264 114.554 0.099 0.000 2.909 323 T HA 0.509 4.857 4.350 -0.004 0.000 0.286 323 T C -0.492 174.331 174.700 0.205 0.000 1.002 323 T CA -0.723 61.451 62.100 0.123 0.000 1.074 323 T CB 1.161 70.080 68.868 0.085 0.000 0.984 323 T HN 0.289 nan 8.240 nan 0.000 0.495 324 F N 3.172 123.135 119.950 0.022 0.000 2.420 324 F HA 0.469 4.993 4.527 -0.004 0.000 0.352 324 F C 0.828 176.643 175.800 0.026 0.000 1.108 324 F CA -1.571 56.441 58.000 0.020 0.000 1.162 324 F CB 1.158 40.163 39.000 0.009 0.000 1.118 324 F HN 0.552 nan 8.300 nan 0.000 0.510 325 K N 4.477 124.657 120.400 -0.367 0.000 2.500 325 K HA 0.290 4.608 4.320 -0.004 0.000 0.206 325 K C 0.650 176.918 176.600 -0.554 0.000 1.034 325 K CA 0.030 56.123 56.287 -0.323 0.000 1.179 325 K CB -0.124 32.313 32.500 -0.105 0.000 0.884 325 K HN 0.678 nan 8.250 nan 0.000 0.493 337 L N 1.495 122.703 121.223 -0.025 0.000 2.217 337 L HA 0.337 4.675 4.340 -0.004 0.000 0.211 337 L C 2.652 179.500 176.870 -0.036 0.000 1.107 337 L CA 0.713 55.536 54.840 -0.027 0.000 0.783 337 L CB -0.376 41.677 42.059 -0.010 0.000 0.919 337 L HN 0.191 nan 8.230 nan 0.000 0.442 338 L N -0.421 120.783 121.223 -0.032 0.000 2.109 338 L HA -0.025 4.313 4.340 -0.004 0.000 0.207 338 L C 2.632 179.465 176.870 -0.061 0.000 1.086 338 L CA 1.083 55.899 54.840 -0.041 0.000 0.760 338 L CB -0.936 41.105 42.059 -0.030 0.000 0.910 338 L HN 0.357 nan 8.230 nan 0.000 0.437 339 G N -0.433 108.331 108.800 -0.060 0.000 2.433 339 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.216 339 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.216 339 G C 1.614 176.447 174.900 -0.111 0.000 1.186 339 G CA 0.596 45.647 45.100 -0.082 0.000 0.779 339 G HN 0.106 nan 8.290 nan 0.000 0.543 340 M N 0.004 119.551 119.600 -0.087 0.000 2.110 340 M HA -0.167 4.311 4.480 -0.004 0.000 0.257 340 M C 2.686 178.918 176.300 -0.112 0.000 1.071 340 M CA 2.183 57.428 55.300 -0.092 0.000 1.096 340 M CB -0.297 32.266 32.600 -0.062 0.000 1.300 340 M HN 0.326 nan 8.290 nan 0.000 0.411 341 R N 0.171 120.613 120.500 -0.096 0.000 2.090 341 R HA -0.168 4.170 4.340 -0.004 0.000 0.228 341 R C 1.927 178.162 176.300 -0.110 0.000 1.110 341 R CA 1.789 57.829 56.100 -0.099 0.000 0.973 341 R CB -0.369 29.880 30.300 -0.085 0.000 0.869 341 R HN 0.482 nan 8.270 nan 0.000 0.440 342 E N 0.786 120.916 120.200 -0.117 0.000 2.106 342 E HA -0.242 4.106 4.350 -0.004 0.000 0.192 342 E C 2.118 178.582 176.600 -0.227 0.000 0.984 342 E CA 1.004 57.331 56.400 -0.121 0.000 0.806 342 E CB -0.057 29.581 29.700 -0.104 0.000 0.750 342 E HN 0.319 nan 8.360 nan 0.000 0.458 343 R N 0.254 120.550 120.500 -0.340 0.000 2.189 343 R HA -0.073 4.265 4.340 -0.004 0.000 0.223 343 R C 2.213 178.197 176.300 -0.527 0.000 1.092 343 R CA 0.734 56.425 56.100 -0.682 0.000 0.989 343 R CB -0.017 29.991 30.300 -0.487 0.000 0.876 343 R HN 0.261 nan 8.270 nan 0.000 0.457 344 L N 0.152 121.260 121.223 -0.191 0.000 2.162 344 L HA -0.012 4.326 4.340 -0.004 0.000 0.205 344 L C 2.242 179.157 176.870 0.075 0.000 1.086 344 L CA 0.599 55.426 54.840 -0.021 0.000 0.778 344 L CB -0.263 41.774 42.059 -0.036 0.000 0.928 344 L HN 0.165 nan 8.230 nan 0.000 0.446 345 E N 0.479 120.693 120.200 0.023 0.000 2.153 345 E HA -0.229 4.119 4.350 -0.004 0.000 0.194 345 E C 2.045 178.758 176.600 0.189 0.000 0.988 345 E CA 1.432 57.870 56.400 0.064 0.000 0.811 345 E CB -0.155 29.552 29.700 0.011 0.000 0.746 345 E HN 0.628 nan 8.360 nan 0.000 0.466 346 F N -0.328 119.611 119.950 -0.018 0.000 2.206 346 F HA 0.105 4.630 4.527 -0.004 0.000 0.298 346 F C 1.676 177.471 175.800 -0.009 0.000 1.090 346 F CA 0.573 58.566 58.000 -0.012 0.000 1.323 346 F CB -0.066 38.928 39.000 -0.010 0.000 1.028 346 F HN -0.111 nan 8.300 nan 0.000 0.492 347 A N 1.245 124.357 122.820 0.487 0.000 2.579 347 A HA 0.129 4.447 4.320 -0.004 0.000 0.273 347 A C 0.383 178.003 177.584 0.060 0.000 1.363 347 A CA -0.305 51.747 52.037 0.025 0.000 0.953 347 A CB -1.240 17.865 19.000 0.175 0.000 1.034 347 A HN 0.509 nan 8.150 nan 0.000 0.536 348 N N 0.270 119.010 118.700 0.066 0.000 2.759 348 N HA -0.168 4.570 4.740 -0.004 0.000 0.277 348 N C 0.536 176.078 175.510 0.053 0.000 0.982 348 N CA 1.164 54.243 53.050 0.048 0.000 0.833 348 N CB -0.822 37.674 38.487 0.015 0.000 0.927 348 N HN 0.732 nan 8.380 nan 0.000 0.573 349 G N -1.404 107.443 108.800 0.079 0.000 3.119 349 G HA2 0.798 4.756 3.960 -0.004 0.000 0.206 349 G HA3 0.798 4.756 3.960 -0.004 0.000 0.206 349 G C -0.814 174.112 174.900 0.043 0.000 1.313 349 G CA 0.275 45.414 45.100 0.065 0.000 1.010 349 G HN 0.638 nan 8.290 nan 0.000 0.578 350 S N -1.868 113.851 115.700 0.032 0.000 2.567 350 S HA 0.595 5.063 4.470 -0.004 0.000 0.270 350 S C -1.465 173.063 174.600 -0.120 0.000 1.152 350 S CA -0.695 57.464 58.200 -0.069 0.000 0.835 350 S CB 1.530 64.675 63.200 -0.091 0.000 1.115 350 S HN 0.874 nan 8.310 nan 0.000 0.459 351 L N 1.680 122.735 121.223 -0.280 0.000 2.322 351 L HA 0.757 5.095 4.340 -0.004 0.000 0.281 351 L C -1.624 174.976 176.870 -0.449 0.000 1.014 351 L CA -0.469 54.238 54.840 -0.221 0.000 0.815 351 L CB 1.348 43.327 42.059 -0.133 0.000 1.247 351 L HN 0.977 nan 8.230 nan 0.000 0.421 352 H N 4.738 123.786 119.070 -0.038 0.000 2.679 352 H HA 0.557 5.111 4.556 -0.004 0.000 0.360 352 H C -0.989 174.300 175.328 -0.065 0.000 1.105 352 H CA -0.449 55.572 56.048 -0.045 0.000 1.196 352 H CB 2.269 32.007 29.762 -0.040 0.000 1.636 352 H HN 0.588 nan 8.280 nan 0.000 0.531 353 I N 1.017 121.601 120.570 0.023 0.000 2.499 353 I HA 0.431 4.599 4.170 -0.004 0.000 0.288 353 I C -1.314 174.749 176.117 -0.089 0.000 1.048 353 I CA -0.618 60.641 61.300 -0.069 0.000 1.062 353 I CB 1.723 39.628 38.000 -0.159 0.000 1.238 353 I HN 0.472 nan 8.210 nan 0.000 0.426 354 D N 4.884 125.222 120.400 -0.103 0.000 2.461 354 D HA 0.209 4.847 4.640 -0.004 0.000 0.240 354 D C 1.001 177.221 176.300 -0.135 0.000 1.094 354 D CA -0.194 53.751 54.000 -0.091 0.000 0.868 354 D CB 1.627 42.393 40.800 -0.056 0.000 1.062 354 D HN 0.716 nan 8.370 nan 0.000 0.530 355 T N 0.026 114.481 114.554 -0.165 0.000 3.160 355 T HA -0.006 4.342 4.350 -0.004 0.000 0.257 355 T C 1.338 176.002 174.700 -0.059 0.000 1.147 355 T CA 0.312 62.305 62.100 -0.179 0.000 1.064 355 T CB 0.071 68.829 68.868 -0.183 0.000 0.949 355 T HN 0.302 nan 8.240 nan 0.000 0.526 356 E N 1.983 122.158 120.200 -0.043 0.000 2.130 356 E HA -0.107 4.241 4.350 -0.004 0.000 0.196 356 E C -0.140 176.455 176.600 -0.008 0.000 0.998 356 E CA 0.951 57.342 56.400 -0.015 0.000 0.806 356 E CB -0.088 29.603 29.700 -0.016 0.000 0.738 356 E HN 0.757 nan 8.360 nan 0.000 0.459 357 N N -0.673 118.017 118.700 -0.017 0.000 2.664 357 N HA 0.305 5.043 4.740 -0.004 0.000 0.257 357 N C 0.011 175.517 175.510 -0.007 0.000 1.108 357 N CA 0.039 53.085 53.050 -0.006 0.000 0.822 357 N CB 1.871 40.353 38.487 -0.009 0.000 1.199 357 N HN 0.130 nan 8.380 nan 0.000 0.529 358 G N 1.383 110.188 108.800 0.009 0.000 2.596 358 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.304 358 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.304 358 G C -0.441 174.445 174.900 -0.023 0.000 1.189 358 G CA 0.328 45.438 45.100 0.017 0.000 0.986 358 G HN 0.495 nan 8.290 nan 0.000 0.548 359 T N 0.931 115.456 114.554 -0.047 0.000 3.031 359 T HA 0.547 4.895 4.350 -0.004 0.000 0.305 359 T C -0.583 174.058 174.700 -0.098 0.000 0.985 359 T CA -0.212 61.808 62.100 -0.134 0.000 1.008 359 T CB 1.608 70.376 68.868 -0.168 0.000 1.005 359 T HN 0.687 nan 8.240 nan 0.000 0.444 360 K N 4.433 124.767 120.400 -0.110 0.000 2.425 360 K HA 0.518 4.836 4.320 -0.004 0.000 0.259 360 K C -0.998 175.563 176.600 -0.066 0.000 0.978 360 K CA -0.779 55.468 56.287 -0.067 0.000 0.883 360 K CB 0.892 33.362 32.500 -0.050 0.000 1.110 360 K HN 0.278 nan 8.250 nan 0.000 0.436 361 L N 2.846 124.041 121.223 -0.045 0.000 2.399 361 L HA 0.536 4.874 4.340 -0.004 0.000 0.265 361 L C -0.824 176.047 176.870 0.002 0.000 1.089 361 L CA 0.329 55.151 54.840 -0.029 0.000 0.802 361 L CB 1.713 43.757 42.059 -0.026 0.000 1.180 361 L HN 0.757 nan 8.230 nan 0.000 0.454 362 T N 3.759 118.331 114.554 0.030 0.000 3.483 362 T HA 0.488 4.836 4.350 -0.004 0.000 0.329 362 T C -0.667 174.093 174.700 0.101 0.000 1.014 362 T CA -0.481 61.654 62.100 0.058 0.000 1.056 362 T CB 0.839 69.739 68.868 0.054 0.000 1.090 362 T HN 0.438 nan 8.240 nan 0.000 0.460 363 M N 2.529 122.168 119.600 0.065 0.000 2.311 363 M HA 0.827 5.305 4.480 -0.004 0.000 0.325 363 M C -0.319 176.018 176.300 0.062 0.000 1.061 363 M CA -0.681 54.654 55.300 0.059 0.000 0.957 363 M CB 2.194 34.807 32.600 0.023 0.000 1.646 363 M HN 0.737 nan 8.290 nan 0.000 0.434 364 A N 3.937 126.806 122.820 0.081 0.000 2.386 364 A HA 0.969 5.287 4.320 -0.004 0.000 0.311 364 A C -1.207 176.412 177.584 0.058 0.000 1.068 364 A CA -0.653 51.424 52.037 0.067 0.000 0.743 364 A CB 1.332 20.382 19.000 0.083 0.000 1.258 364 A HN 0.931 nan 8.150 nan 0.000 0.429 365 I N 2.803 123.402 120.570 0.048 0.000 2.649 365 I HA 0.361 4.529 4.170 -0.004 0.000 0.289 365 I C -2.674 173.472 176.117 0.048 0.000 1.222 365 I CA -2.173 59.157 61.300 0.050 0.000 1.046 365 I CB 3.113 41.140 38.000 0.045 0.000 1.272 365 I HN 0.453 nan 8.210 nan 0.000 0.425 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 63.134 63.100 0.057 0.000 0.800 366 P CB 0.000 31.729 31.700 0.048 0.000 0.726