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 1q87_1_B DATA FIRST_RESID 147 DATA SEQUENCE SMCIGNSTPN EQETFRAKVD EIWFRLTQKT DGTVMRDFLI EKAAEYFKQP DATA SEQUENCE EQPKQNAIEV ISAIMAPQEE QTKSKADLYK FLAMFGPYET IMLKIASLLL DATA SEQUENCE ISNNKGHWLT FDPQAEKNAX XXXXSISGWF DQNEPNCLIL KTPTGIRKIW DATA SEQUENCE NKPLIEATGQ YLMDENGEKY DSWDKYFEMK PIETYLTAYP TFAPMHHH 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 147 S HA 0.000 nan 4.470 nan 0.000 0.327 147 S C 0.000 174.611 174.600 0.018 0.000 1.055 147 S CA 0.000 58.205 58.200 0.009 0.000 1.107 147 S CB 0.000 63.206 63.200 0.011 0.000 0.593 148 M N 4.817 124.406 119.600 -0.019 0.000 2.181 148 M HA 0.751 5.231 4.480 0.000 0.000 0.323 148 M C -1.428 174.845 176.300 -0.044 0.000 1.004 148 M CA -0.240 55.052 55.300 -0.012 0.000 0.941 148 M CB 0.939 33.508 32.600 -0.051 0.000 1.579 148 M HN 0.808 nan 8.290 nan 0.000 0.427 149 C N 6.542 125.903 119.300 0.101 0.000 3.090 149 C HA 0.560 5.021 4.460 0.000 0.000 0.347 149 C C -0.544 174.620 174.990 0.290 0.000 1.147 149 C CA -0.992 58.151 59.018 0.208 0.000 1.305 149 C CB 1.257 29.080 27.740 0.138 0.000 1.692 149 C HN 1.022 nan 8.230 nan 0.000 0.506 150 I N 3.577 124.367 120.570 0.367 0.000 2.618 150 I HA 0.597 4.767 4.170 0.000 0.000 0.284 150 I C 0.558 176.753 176.117 0.130 0.000 1.146 150 I CA 0.648 62.062 61.300 0.189 0.000 1.425 150 I CB 0.340 38.304 38.000 -0.060 0.000 1.383 150 I HN 0.759 nan 8.210 nan 0.000 0.562 151 G N 3.640 112.537 108.800 0.162 0.000 2.511 151 G HA2 0.219 4.179 3.960 0.000 0.000 0.316 151 G HA3 0.219 4.179 3.960 0.000 0.000 0.316 151 G C 0.085 174.850 174.900 -0.225 0.000 1.210 151 G CA -0.772 44.363 45.100 0.059 0.000 0.969 151 G HN 1.067 nan 8.290 nan 0.000 0.492 152 N N -1.701 116.717 118.700 -0.470 0.000 2.747 152 N HA -0.197 4.543 4.740 0.000 0.000 0.249 152 N C -0.444 174.869 175.510 -0.330 0.000 1.107 152 N CA 0.539 53.201 53.050 -0.648 0.000 0.707 152 N CB -0.586 37.161 38.487 -1.232 0.000 1.054 152 N HN 0.385 nan 8.380 nan 0.000 0.555 153 S N -0.382 115.200 115.700 -0.197 0.000 2.541 153 S HA 0.366 4.837 4.470 0.000 0.000 0.280 153 S C 0.141 174.697 174.600 -0.073 0.000 1.112 153 S CA -0.568 57.562 58.200 -0.116 0.000 0.925 153 S CB 2.015 65.168 63.200 -0.079 0.000 1.067 153 S HN 0.304 nan 8.310 nan 0.000 0.479 154 T N 0.194 114.715 114.554 -0.056 0.000 2.860 154 T HA 0.292 4.642 4.350 0.000 0.000 0.299 154 T C -2.114 172.584 174.700 -0.003 0.000 1.045 154 T CA -1.296 60.784 62.100 -0.033 0.000 1.071 154 T CB 0.311 69.161 68.868 -0.030 0.000 0.985 154 T HN 0.181 nan 8.240 nan 0.000 0.537 155 P HA -0.072 nan 4.420 nan 0.000 0.219 155 P C 1.389 178.711 177.300 0.037 0.000 1.146 155 P CA 0.790 63.906 63.100 0.027 0.000 0.808 155 P CB 0.002 31.713 31.700 0.019 0.000 0.779 156 N N -0.003 118.712 118.700 0.024 0.000 2.084 156 N HA -0.146 4.594 4.740 0.000 0.000 0.190 156 N C 1.548 177.086 175.510 0.047 0.000 1.030 156 N CA 1.312 54.379 53.050 0.030 0.000 0.849 156 N CB -0.493 38.003 38.487 0.016 0.000 1.012 156 N HN 0.398 nan 8.380 nan 0.000 0.423 157 E N 1.206 121.430 120.200 0.040 0.000 2.106 157 E HA -0.163 4.187 4.350 0.000 0.000 0.192 157 E C 1.964 178.634 176.600 0.117 0.000 0.984 157 E CA 0.726 57.161 56.400 0.057 0.000 0.806 157 E CB -0.239 29.469 29.700 0.012 0.000 0.750 157 E HN 0.377 nan 8.360 nan 0.000 0.458 158 Q N 0.860 120.727 119.800 0.111 0.000 2.030 158 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 158 Q C 2.164 178.289 176.000 0.208 0.000 0.986 158 Q CA 1.930 57.843 55.803 0.185 0.000 0.843 158 Q CB -0.047 28.777 28.738 0.142 0.000 0.904 158 Q HN 0.147 nan 8.270 nan 0.000 0.420 159 E N -0.357 119.923 120.200 0.133 0.000 2.038 159 E HA -0.188 4.162 4.350 0.000 0.000 0.195 159 E C 1.842 178.509 176.600 0.110 0.000 1.000 159 E CA 2.153 58.617 56.400 0.107 0.000 0.803 159 E CB -0.342 29.400 29.700 0.070 0.000 0.750 159 E HN 0.269 nan 8.360 nan 0.000 0.448 160 T N 0.208 114.829 114.554 0.112 0.000 2.652 160 T HA -0.190 4.161 4.350 0.000 0.000 0.267 160 T C 1.586 176.366 174.700 0.133 0.000 1.039 160 T CA 1.531 63.696 62.100 0.107 0.000 1.153 160 T CB -0.687 68.242 68.868 0.102 0.000 0.863 160 T HN 0.322 nan 8.240 nan 0.000 0.428 161 F N 1.856 121.824 119.950 0.030 0.000 2.102 161 F HA -0.099 4.429 4.527 0.000 0.000 0.298 161 F C 2.625 178.451 175.800 0.043 0.000 1.105 161 F CA 1.468 59.470 58.000 0.004 0.000 1.239 161 F CB -0.101 38.870 39.000 -0.049 0.000 0.991 161 F HN -0.093 nan 8.300 nan 0.000 0.474 162 R N 0.534 121.047 120.500 0.021 0.000 2.159 162 R HA -0.144 4.196 4.340 0.000 0.000 0.237 162 R C 2.080 178.356 176.300 -0.039 0.000 1.131 162 R CA 1.362 57.478 56.100 0.026 0.000 0.982 162 R CB -0.516 29.886 30.300 0.171 0.000 0.868 162 R HN 0.395 nan 8.270 nan 0.000 0.453 163 A N 0.342 123.150 122.820 -0.019 0.000 1.903 163 A HA -0.016 4.304 4.320 0.000 0.000 0.213 163 A C 1.871 179.447 177.584 -0.013 0.000 1.185 163 A CA 0.800 52.837 52.037 0.001 0.000 0.628 163 A CB -0.241 18.774 19.000 0.025 0.000 0.830 163 A HN 0.093 nan 8.150 nan 0.000 0.446 164 K N 0.123 120.493 120.400 -0.049 0.000 2.097 164 K HA -0.062 4.259 4.320 0.000 0.000 0.206 164 K C 1.981 178.559 176.600 -0.037 0.000 1.049 164 K CA 1.305 57.584 56.287 -0.013 0.000 0.933 164 K CB -0.690 31.815 32.500 0.007 0.000 0.717 164 K HN 0.304 nan 8.250 nan 0.000 0.442 165 V N 1.743 121.530 119.914 -0.212 0.000 2.261 165 V HA -0.258 3.862 4.120 0.000 0.000 0.246 165 V C 1.713 177.862 176.094 0.093 0.000 1.047 165 V CA 2.064 64.295 62.300 -0.115 0.000 1.015 165 V CB -0.449 31.216 31.823 -0.262 0.000 0.642 165 V HN 0.261 nan 8.190 nan 0.000 0.446 166 D N -0.302 120.136 120.400 0.064 0.000 2.116 166 D HA -0.228 4.412 4.640 0.000 0.000 0.193 166 D C 2.166 178.584 176.300 0.197 0.000 0.998 166 D CA 1.800 55.877 54.000 0.129 0.000 0.836 166 D CB -0.229 40.609 40.800 0.064 0.000 0.951 166 D HN 0.613 nan 8.370 nan 0.000 0.449 167 E N 0.101 120.380 120.200 0.132 0.000 2.051 167 E HA -0.138 4.213 4.350 0.000 0.000 0.192 167 E C 2.257 178.955 176.600 0.163 0.000 0.991 167 E CA 0.664 57.146 56.400 0.137 0.000 0.799 167 E CB -0.114 29.645 29.700 0.098 0.000 0.748 167 E HN 0.244 nan 8.360 nan 0.000 0.449 168 I N 0.701 121.362 120.570 0.152 0.000 2.286 168 I HA -0.249 3.921 4.170 0.000 0.000 0.248 168 I C 2.381 178.547 176.117 0.082 0.000 1.115 168 I CA 0.845 62.200 61.300 0.091 0.000 1.392 168 I CB -0.508 37.613 38.000 0.201 0.000 1.065 168 I HN 0.487 nan 8.210 nan 0.000 0.418 169 W N 1.725 123.055 121.300 0.050 0.000 2.354 169 W HA -0.310 4.350 4.660 0.000 0.000 0.315 169 W C 2.416 178.953 176.519 0.030 0.000 1.206 169 W CA 1.467 58.838 57.345 0.043 0.000 1.290 169 W CB -0.698 28.810 29.460 0.080 0.000 1.152 169 W HN 0.116 nan 8.180 nan 0.000 0.489 170 F N 1.853 121.876 119.950 0.122 0.000 2.202 170 F HA -0.169 4.358 4.527 0.001 0.000 0.301 170 F C 2.612 178.324 175.800 -0.146 0.000 1.082 170 F CA 2.196 60.203 58.000 0.012 0.000 1.313 170 F CB -0.470 38.575 39.000 0.076 0.000 1.024 170 F HN -0.221 nan 8.300 nan 0.000 0.495 171 R N -0.174 120.309 120.500 -0.030 0.000 2.120 171 R HA -0.109 4.232 4.340 0.000 0.000 0.234 171 R C 2.017 178.056 176.300 -0.436 0.000 1.123 171 R CA 1.560 57.525 56.100 -0.226 0.000 0.975 171 R CB -0.294 29.799 30.300 -0.344 0.000 0.866 171 R HN 0.379 nan 8.270 nan 0.000 0.446 172 L N -0.928 119.989 121.223 -0.510 0.000 2.357 172 L HA 0.027 4.367 4.340 0.000 0.000 0.211 172 L C 2.115 178.642 176.870 -0.571 0.000 1.075 172 L CA 1.037 55.521 54.840 -0.593 0.000 0.830 172 L CB -0.038 41.636 42.059 -0.641 0.000 0.996 172 L HN 0.242 nan 8.230 nan 0.000 0.467 173 T N -5.072 109.080 114.554 -0.670 0.000 3.022 173 T HA 0.045 4.395 4.350 0.000 0.000 0.250 173 T C 1.114 175.575 174.700 -0.399 0.000 1.060 173 T CA 0.166 61.986 62.100 -0.467 0.000 1.013 173 T CB 0.536 68.938 68.868 -0.776 0.000 0.982 173 T HN 0.113 nan 8.240 nan 0.000 0.508 174 Q N 0.394 119.797 119.800 -0.662 0.000 2.362 174 Q HA -0.175 4.165 4.340 0.000 0.000 0.220 174 Q C -0.551 174.894 176.000 -0.925 0.000 0.713 174 Q CA 1.302 56.550 55.803 -0.925 0.000 1.345 174 Q CB -1.737 26.737 28.738 -0.439 0.000 1.570 174 Q HN 0.758 nan 8.270 nan 0.000 0.701 175 K N -1.758 118.331 120.400 -0.518 0.000 2.295 175 K HA 0.569 4.889 4.320 0.000 0.000 0.239 175 K C 1.023 177.897 176.600 0.457 0.000 0.991 175 K CA -0.044 56.256 56.287 0.022 0.000 0.845 175 K CB 1.201 33.795 32.500 0.157 0.000 1.197 175 K HN 0.126 nan 8.250 nan 0.000 0.441 176 T N -3.263 111.593 114.554 0.504 0.000 3.057 176 T HA 0.009 4.360 4.350 0.000 0.000 0.254 176 T C 0.461 175.322 174.700 0.268 0.000 1.094 176 T CA 0.647 63.023 62.100 0.461 0.000 1.088 176 T CB 0.108 69.130 68.868 0.257 0.000 0.934 176 T HN 0.617 nan 8.240 nan 0.000 0.497 177 D N -0.513 120.039 120.400 0.254 0.000 4.945 177 D HA 0.374 5.014 4.640 0.000 0.000 0.344 177 D C 0.568 176.960 176.300 0.153 0.000 1.791 177 D CA 0.701 54.710 54.000 0.015 0.000 0.995 177 D CB 0.628 41.395 40.800 -0.054 0.000 1.534 177 D HN 0.493 nan 8.370 nan 0.000 0.690 178 G N -0.196 108.631 108.800 0.045 0.000 2.598 178 G HA2 0.001 3.961 3.960 0.000 0.000 0.244 178 G HA3 0.001 3.961 3.960 0.000 0.000 0.244 178 G C -0.071 174.896 174.900 0.112 0.000 1.302 178 G CA 0.865 46.012 45.100 0.079 0.000 0.903 178 G HN 1.171 nan 8.290 nan 0.000 0.575 179 T N -3.939 110.707 114.554 0.153 0.000 2.865 179 T HA 0.803 5.153 4.350 0.000 0.000 0.294 179 T C -0.634 174.189 174.700 0.205 0.000 1.119 179 T CA -0.101 62.119 62.100 0.199 0.000 1.007 179 T CB 2.253 71.180 68.868 0.100 0.000 1.225 179 T HN 1.744 nan 8.240 nan 0.000 0.515 180 V N 0.826 120.873 119.914 0.222 0.000 3.160 180 V HA 0.542 4.662 4.120 0.000 0.000 0.310 180 V C -0.749 175.399 176.094 0.091 0.000 1.181 180 V CA -1.274 61.092 62.300 0.111 0.000 1.047 180 V CB 2.410 34.349 31.823 0.193 0.000 1.068 180 V HN 0.930 nan 8.190 nan 0.000 0.441 181 M N 2.524 122.145 119.600 0.036 0.000 2.146 181 M HA 0.323 4.803 4.480 0.000 0.000 0.352 181 M C 1.286 177.647 176.300 0.102 0.000 1.343 181 M CA 0.260 55.589 55.300 0.050 0.000 1.115 181 M CB 0.302 32.905 32.600 0.004 0.000 1.657 181 M HN 0.757 nan 8.290 nan 0.000 0.471 182 R N 2.586 123.129 120.500 0.072 0.000 2.224 182 R HA -0.274 4.066 4.340 0.000 0.000 0.255 182 R C 0.775 177.094 176.300 0.031 0.000 1.130 182 R CA 2.761 58.893 56.100 0.053 0.000 0.957 182 R CB -0.031 30.288 30.300 0.032 0.000 0.907 182 R HN 0.647 nan 8.270 nan 0.000 0.446 183 D N -0.804 119.617 120.400 0.035 0.000 2.219 183 D HA -0.154 4.486 4.640 0.000 0.000 0.205 183 D C 1.566 177.877 176.300 0.018 0.000 0.970 183 D CA 1.025 55.031 54.000 0.010 0.000 0.851 183 D CB -0.279 40.529 40.800 0.013 0.000 0.943 183 D HN 0.314 nan 8.370 nan 0.000 0.488 184 F N 1.057 120.950 119.950 -0.096 0.000 2.146 184 F HA -0.100 4.427 4.527 0.000 0.000 0.298 184 F C 2.196 177.889 175.800 -0.179 0.000 1.096 184 F CA 0.860 58.782 58.000 -0.131 0.000 1.275 184 F CB -0.013 38.910 39.000 -0.127 0.000 1.008 184 F HN -0.115 nan 8.300 nan 0.000 0.480 185 L N 0.049 121.225 121.223 -0.078 0.000 2.005 185 L HA -0.232 4.108 4.340 0.000 0.000 0.207 185 L C 2.373 179.065 176.870 -0.298 0.000 1.072 185 L CA 1.161 55.865 54.840 -0.226 0.000 0.744 185 L CB -0.516 41.507 42.059 -0.060 0.000 0.895 185 L HN 0.146 nan 8.230 nan 0.000 0.433 186 I N 0.102 120.547 120.570 -0.209 0.000 2.151 186 I HA -0.364 3.807 4.170 0.000 0.000 0.243 186 I C 2.523 178.485 176.117 -0.257 0.000 1.080 186 I CA 1.752 62.917 61.300 -0.225 0.000 1.339 186 I CB -1.124 36.785 38.000 -0.152 0.000 1.039 186 I HN 0.502 nan 8.210 nan 0.000 0.409 187 E N 1.031 121.077 120.200 -0.257 0.000 2.031 187 E HA -0.235 4.116 4.350 0.000 0.000 0.193 187 E C 2.185 178.581 176.600 -0.341 0.000 0.994 187 E CA 1.257 57.501 56.400 -0.261 0.000 0.800 187 E CB 0.177 29.736 29.700 -0.234 0.000 0.752 187 E HN 0.297 nan 8.360 nan 0.000 0.447 188 K N 0.269 120.368 120.400 -0.503 0.000 2.026 188 K HA -0.093 4.228 4.320 0.000 0.000 0.208 188 K C 2.111 178.409 176.600 -0.504 0.000 1.048 188 K CA 1.062 57.026 56.287 -0.539 0.000 0.929 188 K CB -0.667 31.377 32.500 -0.760 0.000 0.713 188 K HN 0.169 nan 8.250 nan 0.000 0.439 189 A N 1.569 124.048 122.820 -0.568 0.000 1.948 189 A HA -0.172 4.148 4.320 0.000 0.000 0.220 189 A C 2.404 179.636 177.584 -0.586 0.000 1.177 189 A CA 2.333 53.894 52.037 -0.794 0.000 0.636 189 A CB -0.616 18.027 19.000 -0.595 0.000 0.815 189 A HN 0.337 nan 8.150 nan 0.000 0.449 190 A N -0.542 122.085 122.820 -0.322 0.000 1.930 190 A HA -0.110 4.211 4.320 0.000 0.000 0.217 190 A C 1.915 179.431 177.584 -0.112 0.000 1.175 190 A CA 1.581 53.523 52.037 -0.158 0.000 0.627 190 A CB -0.394 18.525 19.000 -0.135 0.000 0.815 190 A HN 0.644 nan 8.150 nan 0.000 0.443 191 E N -1.845 118.264 120.200 -0.152 0.000 2.072 191 E HA -0.133 4.217 4.350 0.000 0.000 0.190 191 E C 1.846 178.435 176.600 -0.019 0.000 0.982 191 E CA 1.227 57.576 56.400 -0.085 0.000 0.803 191 E CB -0.262 29.371 29.700 -0.112 0.000 0.755 191 E HN 0.787 nan 8.360 nan 0.000 0.453 192 Y N -0.297 119.866 120.300 -0.229 0.000 2.184 192 Y HA -0.197 4.354 4.550 0.000 0.000 0.290 192 Y C 1.716 177.681 175.900 0.109 0.000 1.129 192 Y CA 1.079 59.081 58.100 -0.163 0.000 1.144 192 Y CB 0.174 38.410 38.460 -0.374 0.000 0.995 192 Y HN -0.005 nan 8.280 nan 0.000 0.513 193 F N 1.181 121.131 119.950 -0.000 0.000 2.456 193 F HA 0.032 4.560 4.527 0.000 0.000 0.298 193 F C 1.200 177.021 175.800 0.035 0.000 1.104 193 F CA 0.258 58.285 58.000 0.045 0.000 1.435 193 F CB -1.073 38.029 39.000 0.170 0.000 1.078 193 F HN 0.012 nan 8.300 nan 0.000 0.546 194 K N 1.237 121.742 120.400 0.177 0.000 2.230 194 K HA 0.069 4.389 4.320 0.000 0.000 0.253 194 K C 0.161 176.798 176.600 0.061 0.000 1.008 194 K CA -0.436 55.910 56.287 0.098 0.000 0.910 194 K CB 0.471 32.998 32.500 0.045 0.000 0.994 194 K HN -0.036 nan 8.250 nan 0.000 0.495 195 Q N 0.832 120.655 119.800 0.038 0.000 2.306 195 Q HA 0.104 4.444 4.340 0.000 0.000 0.241 195 Q C -1.840 174.168 176.000 0.012 0.000 0.948 195 Q CA -2.018 53.797 55.803 0.020 0.000 0.886 195 Q CB 0.952 29.697 28.738 0.013 0.000 1.227 195 Q HN 0.511 nan 8.270 nan 0.000 0.457 196 P HA -0.221 nan 4.420 nan 0.000 0.215 196 P C 0.275 177.577 177.300 0.003 0.000 1.163 196 P CA 1.655 64.758 63.100 0.005 0.000 0.894 196 P CB 0.353 32.055 31.700 0.004 0.000 0.791 197 E N -1.122 119.080 120.200 0.003 0.000 2.481 197 E HA -0.032 4.318 4.350 0.000 0.000 0.195 197 E C 0.834 177.434 176.600 0.001 0.000 1.047 197 E CA 0.209 56.611 56.400 0.002 0.000 0.867 197 E CB -0.856 28.845 29.700 0.003 0.000 0.858 197 E HN 0.383 nan 8.360 nan 0.000 0.513 198 Q N 1.822 121.624 119.800 0.003 0.000 2.295 198 Q HA 0.158 4.498 4.340 0.000 0.000 0.259 198 Q C -2.304 173.695 176.000 -0.002 0.000 0.976 198 Q CA -2.441 53.363 55.803 0.002 0.000 0.923 198 Q CB 0.687 29.429 28.738 0.007 0.000 1.185 198 Q HN -0.054 nan 8.270 nan 0.000 0.410 199 P HA -0.056 nan 4.420 nan 0.000 0.268 199 P C -0.159 177.132 177.300 -0.015 0.000 1.204 199 P CA 0.148 63.241 63.100 -0.011 0.000 0.768 199 P CB 0.644 32.337 31.700 -0.011 0.000 0.842 200 K N 2.742 123.130 120.400 -0.021 0.000 2.152 200 K HA -0.241 4.080 4.320 0.000 0.000 0.206 200 K C 1.668 178.247 176.600 -0.035 0.000 1.048 200 K CA 1.387 57.656 56.287 -0.030 0.000 0.933 200 K CB -0.010 32.467 32.500 -0.039 0.000 0.721 200 K HN 0.422 nan 8.250 nan 0.000 0.447 201 Q N 0.594 120.376 119.800 -0.030 0.000 2.050 201 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 201 Q C 1.984 177.966 176.000 -0.030 0.000 0.980 201 Q CA 1.398 57.182 55.803 -0.031 0.000 0.840 201 Q CB -0.299 28.424 28.738 -0.025 0.000 0.898 201 Q HN 0.487 nan 8.270 nan 0.000 0.424 202 N N 0.226 118.912 118.700 -0.024 0.000 2.120 202 N HA -0.152 4.589 4.740 0.000 0.000 0.188 202 N C 1.717 177.212 175.510 -0.024 0.000 1.024 202 N CA 1.328 54.365 53.050 -0.022 0.000 0.852 202 N CB 0.055 38.532 38.487 -0.015 0.000 1.003 202 N HN 0.167 nan 8.380 nan 0.000 0.424 203 A N 1.466 124.275 122.820 -0.019 0.000 1.883 203 A HA -0.121 4.199 4.320 0.000 0.000 0.217 203 A C 2.382 179.945 177.584 -0.036 0.000 1.186 203 A CA 1.195 53.225 52.037 -0.012 0.000 0.624 203 A CB -0.726 18.271 19.000 -0.005 0.000 0.822 203 A HN 0.375 nan 8.150 nan 0.000 0.444 204 I N -0.604 119.933 120.570 -0.055 0.000 2.252 204 I HA -0.249 3.922 4.170 0.000 0.000 0.245 204 I C 2.522 178.596 176.117 -0.071 0.000 1.102 204 I CA 1.556 62.810 61.300 -0.077 0.000 1.385 204 I CB -0.383 37.573 38.000 -0.074 0.000 1.064 204 I HN 0.421 nan 8.210 nan 0.000 0.414 205 E N 0.159 120.327 120.200 -0.053 0.000 2.085 205 E HA -0.205 4.145 4.350 0.000 0.000 0.194 205 E C 2.319 178.883 176.600 -0.059 0.000 0.994 205 E CA 1.574 57.945 56.400 -0.049 0.000 0.801 205 E CB -0.071 29.608 29.700 -0.036 0.000 0.743 205 E HN 0.304 nan 8.360 nan 0.000 0.453 206 V N 1.821 121.701 119.914 -0.057 0.000 2.270 206 V HA -0.259 3.861 4.120 0.000 0.000 0.245 206 V C 2.297 178.333 176.094 -0.096 0.000 1.043 206 V CA 1.399 63.657 62.300 -0.070 0.000 1.014 206 V CB -0.444 31.352 31.823 -0.045 0.000 0.645 206 V HN 0.294 nan 8.190 nan 0.000 0.447 207 I N 0.257 120.771 120.570 -0.094 0.000 2.208 207 I HA -0.204 3.966 4.170 0.000 0.000 0.245 207 I C 2.563 178.557 176.117 -0.205 0.000 1.097 207 I CA 1.664 62.845 61.300 -0.198 0.000 1.363 207 I CB -1.422 36.419 38.000 -0.264 0.000 1.051 207 I HN 0.298 nan 8.210 nan 0.000 0.413 208 S N 1.259 116.875 115.700 -0.139 0.000 2.356 208 S HA -0.112 4.359 4.470 0.000 0.000 0.223 208 S C 2.316 176.863 174.600 -0.088 0.000 1.032 208 S CA 1.427 59.565 58.200 -0.104 0.000 1.005 208 S CB -0.380 62.777 63.200 -0.071 0.000 0.867 208 S HN 0.570 nan 8.310 nan 0.000 0.449 209 A N 1.063 123.827 122.820 -0.093 0.000 1.978 209 A HA -0.078 4.242 4.320 0.000 0.000 0.220 209 A C 2.036 179.517 177.584 -0.172 0.000 1.170 209 A CA 1.274 53.265 52.037 -0.076 0.000 0.636 209 A CB -0.658 18.305 19.000 -0.062 0.000 0.810 209 A HN 0.519 nan 8.150 nan 0.000 0.448 210 I N -2.010 118.367 120.570 -0.322 0.000 2.400 210 I HA -0.044 4.127 4.170 0.000 0.000 0.248 210 I C 1.538 177.599 176.117 -0.093 0.000 1.109 210 I CA 0.642 61.640 61.300 -0.502 0.000 1.425 210 I CB -0.045 37.761 38.000 -0.323 0.000 1.094 210 I HN 0.239 nan 8.210 nan 0.000 0.425 211 M N 1.948 121.500 119.600 -0.079 0.000 3.709 211 M HA 0.224 4.704 4.480 0.000 0.000 0.197 211 M C 0.156 176.480 176.300 0.039 0.000 1.511 211 M CA -0.060 55.232 55.300 -0.013 0.000 1.688 211 M CB -0.288 32.250 32.600 -0.103 0.000 1.109 211 M HN 0.159 nan 8.290 nan 0.000 0.561 212 A N 1.840 124.721 122.820 0.102 0.000 2.248 212 A HA 0.857 5.177 4.320 0.000 0.000 0.316 212 A C -2.540 175.113 177.584 0.115 0.000 1.101 212 A CA -1.513 50.590 52.037 0.109 0.000 0.875 212 A CB 0.008 19.098 19.000 0.150 0.000 1.207 212 A HN 0.368 nan 8.150 nan 0.000 0.504 213 P HA 0.113 nan 4.420 nan 0.000 0.269 213 P C 0.298 177.631 177.300 0.055 0.000 1.215 213 P CA -0.197 62.947 63.100 0.073 0.000 0.780 213 P CB 0.494 32.228 31.700 0.058 0.000 0.898 214 Q N 0.935 120.763 119.800 0.046 0.000 2.167 214 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 214 Q C 0.053 176.068 176.000 0.024 0.000 0.970 214 Q CA 1.430 57.250 55.803 0.029 0.000 0.855 214 Q CB -0.353 28.399 28.738 0.024 0.000 0.911 214 Q HN 0.603 nan 8.270 nan 0.000 0.438 215 E N 1.530 121.745 120.200 0.026 0.000 1.979 215 E HA 0.261 4.611 4.350 0.000 0.000 0.285 215 E C -0.705 175.911 176.600 0.026 0.000 1.188 215 E CA 0.009 56.422 56.400 0.022 0.000 1.214 215 E CB -0.019 29.692 29.700 0.019 0.000 1.210 215 E HN 0.096 nan 8.360 nan 0.000 0.477 216 E N 1.367 121.583 120.200 0.027 0.000 2.311 216 E HA 0.059 4.409 4.350 0.000 0.000 0.281 216 E C 0.133 176.751 176.600 0.030 0.000 0.905 216 E CA -0.230 56.189 56.400 0.032 0.000 0.778 216 E CB 0.868 30.593 29.700 0.042 0.000 1.240 216 E HN 0.351 nan 8.360 nan 0.000 0.410 217 Q N 1.595 121.412 119.800 0.028 0.000 2.165 217 Q HA 0.141 4.481 4.340 0.000 0.000 0.197 217 Q C 0.299 176.321 176.000 0.037 0.000 0.952 217 Q CA 0.571 56.389 55.803 0.026 0.000 0.848 217 Q CB 0.077 28.825 28.738 0.017 0.000 0.931 217 Q HN 0.328 nan 8.270 nan 0.000 0.470 218 T N 0.729 115.308 114.554 0.042 0.000 2.918 218 T HA 0.542 4.893 4.350 0.000 0.000 0.283 218 T C -0.649 174.101 174.700 0.083 0.000 1.001 218 T CA -0.519 61.616 62.100 0.059 0.000 1.041 218 T CB 1.306 70.203 68.868 0.048 0.000 1.028 218 T HN -0.013 nan 8.240 nan 0.000 0.511 219 K N 0.969 121.444 120.400 0.126 0.000 2.550 219 K HA 0.502 4.822 4.320 0.000 0.000 0.252 219 K C -0.854 175.894 176.600 0.246 0.000 0.943 219 K CA -0.497 55.893 56.287 0.172 0.000 0.806 219 K CB 1.752 34.366 32.500 0.190 0.000 1.289 219 K HN 0.763 nan 8.250 nan 0.000 0.435 220 S N 1.243 117.029 115.700 0.143 0.000 2.726 220 S HA 0.396 4.867 4.470 0.000 0.000 0.308 220 S C 0.877 175.265 174.600 -0.354 0.000 1.115 220 S CA -0.816 57.337 58.200 -0.080 0.000 0.965 220 S CB 1.619 64.747 63.200 -0.121 0.000 1.145 220 S HN 0.662 nan 8.310 nan 0.000 0.532 221 K N 0.172 119.913 120.400 -1.099 0.000 2.218 221 K HA -0.142 4.179 4.320 0.000 0.000 0.205 221 K C 1.950 178.433 176.600 -0.196 0.000 1.046 221 K CA 1.387 57.057 56.287 -1.027 0.000 0.933 221 K CB -0.846 31.015 32.500 -1.065 0.000 0.728 221 K HN 0.738 nan 8.250 nan 0.000 0.454 222 A N 1.364 124.090 122.820 -0.157 0.000 2.070 222 A HA -0.169 4.152 4.320 0.000 0.000 0.220 222 A C 1.501 179.175 177.584 0.151 0.000 1.159 222 A CA 1.753 53.784 52.037 -0.009 0.000 0.656 222 A CB -0.265 18.697 19.000 -0.062 0.000 0.800 222 A HN 0.414 nan 8.150 nan 0.000 0.453 223 D N -0.281 120.218 120.400 0.164 0.000 2.137 223 D HA -0.074 4.566 4.640 0.000 0.000 0.202 223 D C 1.968 178.474 176.300 0.344 0.000 0.970 223 D CA 0.682 54.825 54.000 0.239 0.000 0.837 223 D CB -0.281 40.645 40.800 0.210 0.000 0.981 223 D HN 0.427 nan 8.370 nan 0.000 0.475 224 L N 0.221 121.683 121.223 0.398 0.000 2.017 224 L HA -0.233 4.107 4.340 0.000 0.000 0.208 224 L C 2.542 179.698 176.870 0.476 0.000 1.073 224 L CA 1.312 56.446 54.840 0.490 0.000 0.745 224 L CB -0.338 42.075 42.059 0.590 0.000 0.894 224 L HN 0.051 nan 8.230 nan 0.000 0.432 225 Y N 0.863 121.316 120.300 0.255 0.000 2.114 225 Y HA -0.404 4.146 4.550 0.000 0.000 0.282 225 Y C 2.785 178.887 175.900 0.338 0.000 1.165 225 Y CA 2.434 60.678 58.100 0.239 0.000 1.148 225 Y CB -0.086 38.461 38.460 0.144 0.000 0.972 225 Y HN 0.108 nan 8.280 nan 0.000 0.504 226 K N -0.662 120.075 120.400 0.562 0.000 2.057 226 K HA -0.240 4.080 4.320 0.000 0.000 0.207 226 K C 2.069 178.833 176.600 0.274 0.000 1.049 226 K CA 1.695 58.224 56.287 0.403 0.000 0.931 226 K CB -0.581 32.118 32.500 0.331 0.000 0.714 226 K HN 0.374 nan 8.250 nan 0.000 0.440 227 F N 1.643 121.709 119.950 0.192 0.000 2.075 227 F HA -0.133 4.395 4.527 0.000 0.000 0.297 227 F C 1.715 177.597 175.800 0.138 0.000 1.113 227 F CA 1.397 59.495 58.000 0.164 0.000 1.218 227 F CB -0.312 38.828 39.000 0.233 0.000 0.984 227 F HN -0.034 nan 8.300 nan 0.000 0.472 228 L N -0.335 120.979 121.223 0.151 0.000 2.141 228 L HA -0.162 4.178 4.340 0.000 0.000 0.209 228 L C 2.653 179.528 176.870 0.009 0.000 1.094 228 L CA 0.993 55.867 54.840 0.057 0.000 0.763 228 L CB -1.045 41.164 42.059 0.251 0.000 0.908 228 L HN 0.256 nan 8.230 nan 0.000 0.437 229 A N -0.408 122.424 122.820 0.019 0.000 1.968 229 A HA -0.163 4.157 4.320 0.000 0.000 0.217 229 A C 2.286 179.674 177.584 -0.327 0.000 1.169 229 A CA 1.264 53.148 52.037 -0.254 0.000 0.638 229 A CB -0.300 18.615 19.000 -0.142 0.000 0.812 229 A HN 0.313 nan 8.150 nan 0.000 0.446 230 M N -2.403 116.913 119.600 -0.474 0.000 2.156 230 M HA 0.039 4.519 4.480 0.000 0.000 0.264 230 M C 0.529 176.204 176.300 -1.042 0.000 1.067 230 M CA 1.438 56.105 55.300 -1.057 0.000 1.131 230 M CB 0.034 31.738 32.600 -1.494 0.000 1.368 230 M HN 0.438 nan 8.290 nan 0.000 0.416 231 F N -1.166 118.562 119.950 -0.369 0.000 2.838 231 F HA 0.355 4.882 4.527 0.000 0.000 0.329 231 F C 1.205 176.814 175.800 -0.319 0.000 1.116 231 F CA -0.839 56.984 58.000 -0.294 0.000 1.155 231 F CB -0.483 38.289 39.000 -0.380 0.000 1.106 231 F HN -0.086 nan 8.300 nan 0.000 0.538 232 G N 1.558 110.259 108.800 -0.165 0.000 2.667 232 G HA2 0.354 4.314 3.960 0.000 0.000 0.250 232 G HA3 0.354 4.314 3.960 0.000 0.000 0.250 232 G C -2.597 172.226 174.900 -0.128 0.000 1.212 232 G CA -0.910 44.114 45.100 -0.126 0.000 0.874 232 G HN -0.135 nan 8.290 nan 0.000 0.561 233 P HA 0.112 nan 4.420 nan 0.000 0.276 233 P C 0.246 177.429 177.300 -0.196 0.000 1.244 233 P CA -0.456 62.584 63.100 -0.101 0.000 0.801 233 P CB 0.449 32.073 31.700 -0.126 0.000 1.006 234 Y N 0.901 121.052 120.300 -0.248 0.000 2.241 234 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 234 Y C 1.516 177.267 175.900 -0.249 0.000 1.166 234 Y CA 1.591 59.429 58.100 -0.436 0.000 1.203 234 Y CB -1.643 36.461 38.460 -0.595 0.000 0.977 234 Y HN 0.257 nan 8.280 nan 0.000 0.529 235 E N 0.540 120.229 120.200 -0.851 0.000 2.219 235 E HA -0.143 4.208 4.350 0.000 0.000 0.198 235 E C 1.481 177.931 176.600 -0.250 0.000 0.998 235 E CA 2.220 58.276 56.400 -0.574 0.000 0.818 235 E CB -0.313 29.073 29.700 -0.523 0.000 0.741 235 E HN 0.750 nan 8.360 nan 0.000 0.477 236 T N -2.615 111.808 114.554 -0.217 0.000 3.209 236 T HA 0.214 4.564 4.350 0.000 0.000 0.295 236 T C 1.300 175.919 174.700 -0.136 0.000 0.977 236 T CA -0.557 61.456 62.100 -0.146 0.000 0.922 236 T CB 0.120 68.901 68.868 -0.144 0.000 1.152 236 T HN -0.062 nan 8.240 nan 0.000 0.527 237 I N 1.652 122.134 120.570 -0.148 0.000 2.143 237 I HA -0.178 3.992 4.170 0.000 0.000 0.245 237 I C 1.986 178.030 176.117 -0.122 0.000 1.068 237 I CA 1.776 62.985 61.300 -0.152 0.000 1.326 237 I CB -0.553 37.318 38.000 -0.216 0.000 1.028 237 I HN 0.283 nan 8.210 nan 0.000 0.412 238 M N -0.083 119.479 119.600 -0.063 0.000 2.229 238 M HA -0.129 4.351 4.480 0.000 0.000 0.264 238 M C 2.110 178.369 176.300 -0.069 0.000 1.063 238 M CA 1.531 56.798 55.300 -0.054 0.000 1.114 238 M CB -0.688 31.912 32.600 0.001 0.000 1.387 238 M HN 0.162 nan 8.290 nan 0.000 0.420 239 L N -0.995 120.197 121.223 -0.053 0.000 2.056 239 L HA -0.237 4.104 4.340 0.000 0.000 0.207 239 L C 2.283 179.156 176.870 0.006 0.000 1.078 239 L CA 1.184 56.012 54.840 -0.020 0.000 0.749 239 L CB -0.668 41.380 42.059 -0.018 0.000 0.901 239 L HN 0.224 nan 8.230 nan 0.000 0.433 240 K N 0.201 120.582 120.400 -0.032 0.000 2.057 240 K HA -0.108 4.212 4.320 0.000 0.000 0.206 240 K C 2.113 178.780 176.600 0.112 0.000 1.050 240 K CA 1.230 57.588 56.287 0.118 0.000 0.935 240 K CB -0.208 32.346 32.500 0.091 0.000 0.715 240 K HN 0.236 nan 8.250 nan 0.000 0.439 241 I N 1.412 121.815 120.570 -0.278 0.000 2.118 241 I HA -0.326 3.844 4.170 0.000 0.000 0.241 241 I C 2.570 178.541 176.117 -0.244 0.000 1.070 241 I CA 1.429 62.338 61.300 -0.652 0.000 1.327 241 I CB -0.471 37.115 38.000 -0.691 0.000 1.034 241 I HN 0.162 nan 8.210 nan 0.000 0.405 242 A N -0.465 122.285 122.820 -0.118 0.000 1.972 242 A HA -0.240 4.080 4.320 0.000 0.000 0.219 242 A C 2.464 180.060 177.584 0.019 0.000 1.169 242 A CA 2.183 54.194 52.037 -0.044 0.000 0.635 242 A CB -0.713 18.276 19.000 -0.018 0.000 0.810 242 A HN 0.447 nan 8.150 nan 0.000 0.446 243 S N -0.728 115.032 115.700 0.100 0.000 2.345 243 S HA -0.079 4.391 4.470 0.000 0.000 0.220 243 S C 1.955 176.663 174.600 0.180 0.000 1.031 243 S CA 1.336 59.666 58.200 0.216 0.000 0.996 243 S CB -0.397 63.050 63.200 0.411 0.000 0.882 243 S HN 0.520 nan 8.310 nan 0.000 0.445 244 L N 0.388 121.663 121.223 0.087 0.000 2.027 244 L HA -0.047 4.294 4.340 0.000 0.000 0.206 244 L C 2.344 179.099 176.870 -0.191 0.000 1.074 244 L CA 1.151 55.887 54.840 -0.174 0.000 0.745 244 L CB -0.410 41.419 42.059 -0.384 0.000 0.898 244 L HN 0.352 nan 8.230 nan 0.000 0.433 245 L N -0.443 120.707 121.223 -0.121 0.000 2.042 245 L HA -0.279 4.062 4.340 0.000 0.000 0.210 245 L C 2.327 179.109 176.870 -0.147 0.000 1.076 245 L CA 1.475 56.238 54.840 -0.128 0.000 0.749 245 L CB -0.928 41.096 42.059 -0.059 0.000 0.893 245 L HN 0.271 nan 8.230 nan 0.000 0.432 246 L N -0.638 120.535 121.223 -0.084 0.000 2.017 246 L HA -0.235 4.105 4.340 0.000 0.000 0.208 246 L C 2.485 179.286 176.870 -0.114 0.000 1.073 246 L CA 2.038 56.838 54.840 -0.066 0.000 0.745 246 L CB -0.579 41.475 42.059 -0.008 0.000 0.894 246 L HN 0.249 nan 8.230 nan 0.000 0.432 247 I N -0.066 120.437 120.570 -0.110 0.000 2.163 247 I HA -0.329 3.841 4.170 0.000 0.000 0.243 247 I C 2.900 178.817 176.117 -0.334 0.000 1.085 247 I CA 1.638 62.850 61.300 -0.147 0.000 1.347 247 I CB -0.413 37.532 38.000 -0.092 0.000 1.044 247 I HN 0.358 nan 8.210 nan 0.000 0.408 248 S N 1.127 116.470 115.700 -0.595 0.000 2.359 248 S HA -0.206 4.264 4.470 0.000 0.000 0.224 248 S C 1.883 176.070 174.600 -0.688 0.000 1.035 248 S CA 1.776 59.341 58.200 -1.059 0.000 1.018 248 S CB -0.378 62.043 63.200 -1.299 0.000 0.876 248 S HN 0.415 nan 8.310 nan 0.000 0.448 249 N N 1.871 120.302 118.700 -0.449 0.000 2.364 249 N HA -0.013 4.727 4.740 0.000 0.000 0.183 249 N C 0.664 175.889 175.510 -0.475 0.000 1.022 249 N CA 0.848 53.617 53.050 -0.469 0.000 0.883 249 N CB -0.672 37.736 38.487 -0.132 0.000 0.965 249 N HN 0.450 nan 8.380 nan 0.000 0.438 250 N N 0.432 118.956 118.700 -0.294 0.000 2.314 250 N HA 0.052 4.793 4.740 0.000 0.000 0.200 250 N C 0.023 175.444 175.510 -0.148 0.000 1.135 250 N CA 0.365 53.306 53.050 -0.180 0.000 0.835 250 N CB 0.404 38.832 38.487 -0.098 0.000 0.989 250 N HN 0.045 nan 8.380 nan 0.000 0.478 251 K N -1.116 119.168 120.400 -0.195 0.000 2.665 251 K HA 0.338 4.658 4.320 0.000 0.000 0.194 251 K C 0.476 177.086 176.600 0.017 0.000 1.135 251 K CA -0.023 56.244 56.287 -0.033 0.000 1.089 251 K CB 0.939 33.514 32.500 0.125 0.000 0.817 251 K HN 0.068 nan 8.250 nan 0.000 0.506 252 G N 1.639 110.347 108.800 -0.152 0.000 2.184 252 G HA2 -0.221 3.740 3.960 0.000 0.000 0.206 252 G HA3 -0.221 3.740 3.960 0.000 0.000 0.206 252 G C -0.051 174.840 174.900 -0.015 0.000 0.995 252 G CA -0.214 44.859 45.100 -0.046 0.000 0.651 252 G HN 0.414 nan 8.290 nan 0.000 0.511 253 H N -1.450 117.560 119.070 -0.100 0.000 2.748 253 H HA -0.167 4.389 4.556 0.000 0.000 0.322 253 H C 1.554 176.829 175.328 -0.089 0.000 1.208 253 H CA 1.437 57.386 56.048 -0.164 0.000 1.151 253 H CB -1.839 27.878 29.762 -0.075 0.000 1.505 253 H HN 1.002 nan 8.280 nan 0.000 0.429 254 W N -0.437 120.844 121.300 -0.032 0.000 2.584 254 W HA 0.211 4.871 4.660 0.000 0.000 0.264 254 W C 0.623 177.108 176.519 -0.056 0.000 1.264 254 W CA -0.184 57.137 57.345 -0.041 0.000 1.306 254 W CB 0.170 29.578 29.460 -0.086 0.000 1.110 254 W HN 0.147 nan 8.180 nan 0.000 0.606 255 L N 3.041 124.134 121.223 -0.216 0.000 2.380 255 L HA 0.327 4.667 4.340 0.000 0.000 0.273 255 L C -0.014 176.735 176.870 -0.201 0.000 1.138 255 L CA 0.912 55.607 54.840 -0.242 0.000 0.832 255 L CB 1.464 43.061 42.059 -0.770 0.000 1.124 255 L HN -0.139 nan 8.230 nan 0.000 0.454 256 T N 2.515 116.955 114.554 -0.191 0.000 2.916 256 T HA 0.440 4.790 4.350 0.000 0.000 0.305 256 T C -0.087 174.423 174.700 -0.318 0.000 1.119 256 T CA -0.457 61.527 62.100 -0.192 0.000 1.008 256 T CB 0.980 69.859 68.868 0.019 0.000 1.129 256 T HN 0.366 nan 8.240 nan 0.000 0.480 257 F N 1.212 121.293 119.950 0.218 0.000 2.653 257 F HA 0.341 4.868 4.527 0.000 0.000 0.304 257 F C 0.916 176.820 175.800 0.173 0.000 1.092 257 F CA -0.798 57.346 58.000 0.241 0.000 1.279 257 F CB 0.339 39.473 39.000 0.223 0.000 1.044 257 F HN 0.497 nan 8.300 nan 0.000 0.564 258 D N 1.661 122.186 120.400 0.208 0.000 2.348 258 D HA 0.105 4.745 4.640 0.000 0.000 0.253 258 D C -1.867 174.483 176.300 0.084 0.000 1.161 258 D CA -2.218 51.857 54.000 0.126 0.000 0.876 258 D CB 1.592 42.426 40.800 0.056 0.000 1.160 258 D HN -0.043 nan 8.370 nan 0.000 0.459 259 P HA -0.095 nan 4.420 nan 0.000 0.222 259 P C 0.527 177.813 177.300 -0.024 0.000 1.147 259 P CA 0.767 63.906 63.100 0.064 0.000 0.790 259 P CB 0.238 31.986 31.700 0.081 0.000 0.780 260 Q N -0.733 119.038 119.800 -0.048 0.000 2.239 260 Q HA 0.249 4.589 4.340 0.000 0.000 0.219 260 Q C 1.440 177.317 176.000 -0.204 0.000 0.901 260 Q CA -0.037 55.708 55.803 -0.096 0.000 0.949 260 Q CB -0.955 27.747 28.738 -0.059 0.000 1.038 260 Q HN 0.057 nan 8.270 nan 0.000 0.458 261 A N 0.023 122.659 122.820 -0.307 0.000 1.854 261 A HA -0.168 4.152 4.320 0.000 0.000 0.214 261 A C 1.912 178.852 177.584 -1.073 0.000 1.192 261 A CA 1.391 53.063 52.037 -0.610 0.000 0.611 261 A CB -0.426 18.210 19.000 -0.606 0.000 0.832 261 A HN 0.571 nan 8.150 nan 0.000 0.442 262 E N -0.018 119.517 120.200 -1.108 0.000 2.118 262 E HA -0.242 4.108 4.350 0.000 0.000 0.195 262 E C 1.650 178.002 176.600 -0.413 0.000 0.992 262 E CA 1.361 57.263 56.400 -0.830 0.000 0.804 262 E CB -0.023 29.576 29.700 -0.169 0.000 0.741 262 E HN 0.324 nan 8.360 nan 0.000 0.458 263 K N 0.975 121.203 120.400 -0.287 0.000 2.173 263 K HA -0.161 4.159 4.320 0.000 0.000 0.207 263 K C 0.735 177.238 176.600 -0.161 0.000 1.046 263 K CA 0.661 56.851 56.287 -0.163 0.000 0.929 263 K CB -0.838 31.588 32.500 -0.122 0.000 0.720 263 K HN 0.197 nan 8.250 nan 0.000 0.453 264 N N 1.754 120.312 118.700 -0.236 0.000 3.059 264 N HA 0.076 4.816 4.740 0.000 0.000 0.321 264 N C -0.225 175.211 175.510 -0.123 0.000 1.224 264 N CA 0.178 53.125 53.050 -0.172 0.000 1.197 264 N CB 0.007 38.375 38.487 -0.197 0.000 1.453 264 N HN 0.197 nan 8.380 nan 0.000 0.544 272 I N 2.942 123.539 120.570 0.044 0.000 2.441 272 I HA 0.615 4.785 4.170 0.000 0.000 0.287 272 I C 0.591 176.760 176.117 0.086 0.000 1.049 272 I CA 0.164 61.474 61.300 0.016 0.000 1.381 272 I CB 1.461 39.445 38.000 -0.026 0.000 1.409 272 I HN 0.773 nan 8.210 nan 0.000 0.523 273 S N 3.279 119.027 115.700 0.081 0.000 2.547 273 S HA 0.800 5.271 4.470 0.000 0.000 0.270 273 S C -0.844 173.885 174.600 0.215 0.000 1.150 273 S CA -0.512 57.831 58.200 0.239 0.000 0.850 273 S CB 1.888 65.262 63.200 0.291 0.000 1.118 273 S HN 0.854 nan 8.310 nan 0.000 0.461 274 G N 1.799 110.817 108.800 0.363 0.000 2.682 274 G HA2 0.754 4.714 3.960 0.000 0.000 0.300 274 G HA3 0.754 4.714 3.960 0.000 0.000 0.300 274 G C -1.599 173.440 174.900 0.232 0.000 1.391 274 G CA -0.566 44.572 45.100 0.063 0.000 0.990 274 G HN 0.956 nan 8.290 nan 0.000 0.501 275 W N 0.716 121.929 121.300 -0.145 0.000 3.005 275 W HA 0.765 5.426 4.660 0.001 0.000 0.343 275 W C -2.058 174.332 176.519 -0.216 0.000 1.243 275 W CA -1.943 55.314 57.345 -0.146 0.000 1.186 275 W CB 0.956 30.394 29.460 -0.035 0.000 1.453 275 W HN 0.373 nan 8.180 nan 0.000 0.575 276 F N 2.587 122.558 119.950 0.035 0.000 2.411 276 F HA 0.196 4.723 4.527 0.000 0.000 0.350 276 F C 0.940 176.811 175.800 0.118 0.000 1.114 276 F CA -0.018 57.966 58.000 -0.027 0.000 1.135 276 F CB 0.689 39.716 39.000 0.045 0.000 1.120 276 F HN 0.269 nan 8.300 nan 0.000 0.495 277 D N 2.778 123.278 120.400 0.166 0.000 2.487 277 D HA -0.079 4.562 4.640 0.000 0.000 0.243 277 D C 1.091 177.551 176.300 0.266 0.000 1.154 277 D CA 0.315 54.447 54.000 0.220 0.000 0.876 277 D CB 1.053 41.911 40.800 0.098 0.000 1.161 277 D HN 0.519 nan 8.370 nan 0.000 0.478 278 Q N 3.103 123.066 119.800 0.273 0.000 2.234 278 Q HA -0.141 4.200 4.340 0.000 0.000 0.206 278 Q C 1.010 177.119 176.000 0.183 0.000 0.980 278 Q CA 1.749 57.686 55.803 0.224 0.000 0.869 278 Q CB 0.015 28.864 28.738 0.186 0.000 0.912 278 Q HN 0.593 nan 8.270 nan 0.000 0.436 279 N N -0.776 118.025 118.700 0.168 0.000 2.368 279 N HA -0.006 4.734 4.740 0.000 0.000 0.178 279 N C -0.093 175.518 175.510 0.168 0.000 1.021 279 N CA 0.509 53.644 53.050 0.142 0.000 0.875 279 N CB 0.306 38.865 38.487 0.119 0.000 1.020 279 N HN 0.087 nan 8.380 nan 0.000 0.433 280 E N 0.947 121.260 120.200 0.188 0.000 2.400 280 E HA 0.182 4.532 4.350 0.000 0.000 0.232 280 E C -2.054 174.682 176.600 0.228 0.000 0.988 280 E CA -2.267 54.266 56.400 0.222 0.000 0.823 280 E CB 0.878 30.723 29.700 0.240 0.000 1.246 280 E HN 0.076 nan 8.360 nan 0.000 0.441 281 P HA -0.204 nan 4.420 nan 0.000 0.216 281 P C 0.726 178.116 177.300 0.151 0.000 1.150 281 P CA 1.085 64.310 63.100 0.208 0.000 0.843 281 P CB 0.088 31.928 31.700 0.233 0.000 0.787 282 N N -1.194 117.591 118.700 0.141 0.000 2.461 282 N HA -0.057 4.684 4.740 0.000 0.000 0.188 282 N C -0.234 175.432 175.510 0.260 0.000 1.134 282 N CA 0.110 53.239 53.050 0.132 0.000 0.878 282 N CB -1.070 37.445 38.487 0.047 0.000 0.972 282 N HN 0.118 nan 8.380 nan 0.000 0.456 283 C N 1.504 120.902 119.300 0.163 0.000 2.273 283 C HA 0.576 5.036 4.460 0.000 0.000 0.328 283 C C -0.154 174.629 174.990 -0.346 0.000 1.275 283 C CA -1.225 57.578 59.018 -0.358 0.000 1.704 283 C CB -0.977 26.417 27.740 -0.576 0.000 2.326 283 C HN 0.403 nan 8.230 nan 0.000 0.517 284 L N 8.113 128.992 121.223 -0.572 0.000 2.265 284 L HA 0.612 4.953 4.340 0.000 0.000 0.288 284 L C -0.342 176.072 176.870 -0.761 0.000 1.058 284 L CA 0.165 54.504 54.840 -0.836 0.000 0.809 284 L CB 0.613 42.249 42.059 -0.704 0.000 1.179 284 L HN 0.638 nan 8.230 nan 0.000 0.429 285 I N 6.299 126.330 120.570 -0.899 0.000 2.331 285 I HA 0.315 4.485 4.170 0.000 0.000 0.292 285 I C -0.631 174.909 176.117 -0.962 0.000 0.998 285 I CA -0.359 60.378 61.300 -0.938 0.000 1.267 285 I CB 1.148 38.473 38.000 -1.125 0.000 1.386 285 I HN 0.462 nan 8.210 nan 0.000 0.476 286 L N 6.920 127.756 121.223 -0.645 0.000 2.325 286 L HA 0.430 4.770 4.340 0.000 0.000 0.281 286 L C -0.074 176.585 176.870 -0.352 0.000 1.004 286 L CA -0.620 53.910 54.840 -0.518 0.000 0.823 286 L CB 1.665 43.465 42.059 -0.432 0.000 1.236 286 L HN 0.507 nan 8.230 nan 0.000 0.415 287 K N 3.235 123.496 120.400 -0.233 0.000 2.296 287 K HA 0.282 4.603 4.320 0.000 0.000 0.257 287 K C -0.035 176.498 176.600 -0.112 0.000 1.088 287 K CA -0.370 55.870 56.287 -0.079 0.000 0.980 287 K CB 0.615 33.180 32.500 0.109 0.000 1.430 287 K HN 0.682 nan 8.250 nan 0.000 0.441 288 T N 0.593 115.065 114.554 -0.136 0.000 2.847 288 T HA 0.307 4.657 4.350 0.000 0.000 0.279 288 T C -1.805 172.850 174.700 -0.075 0.000 0.984 288 T CA -1.756 60.262 62.100 -0.137 0.000 0.988 288 T CB 1.214 69.994 68.868 -0.147 0.000 1.040 288 T HN 0.223 nan 8.240 nan 0.000 0.528 289 P HA 0.034 nan 4.420 nan 0.000 0.220 289 P C 1.083 178.369 177.300 -0.023 0.000 1.148 289 P CA 0.827 63.911 63.100 -0.025 0.000 0.803 289 P CB 0.008 31.703 31.700 -0.008 0.000 0.782 290 T N -1.121 113.409 114.554 -0.039 0.000 3.332 290 T HA 0.505 4.855 4.350 0.000 0.000 0.246 290 T C 0.573 175.251 174.700 -0.036 0.000 0.943 290 T CA 0.286 62.367 62.100 -0.032 0.000 0.922 290 T CB -1.446 67.400 68.868 -0.038 0.000 1.086 290 T HN 0.285 nan 8.240 nan 0.000 0.590 291 G N 1.055 109.834 108.800 -0.034 0.000 2.526 291 G HA2 -0.107 3.853 3.960 0.000 0.000 0.250 291 G HA3 -0.107 3.853 3.960 0.000 0.000 0.250 291 G C -0.791 174.076 174.900 -0.055 0.000 1.289 291 G CA -0.605 44.475 45.100 -0.033 0.000 0.947 291 G HN 0.482 nan 8.290 nan 0.000 0.517 292 I N 0.843 121.381 120.570 -0.054 0.000 2.499 292 I HA 0.577 4.748 4.170 0.000 0.000 0.296 292 I C 0.757 176.806 176.117 -0.115 0.000 0.992 292 I CA -0.546 60.699 61.300 -0.091 0.000 1.297 292 I CB 1.449 39.407 38.000 -0.070 0.000 1.410 292 I HN 0.441 nan 8.210 nan 0.000 0.507 293 R N 4.930 125.322 120.500 -0.180 0.000 2.621 293 R HA 0.529 4.870 4.340 0.000 0.000 0.284 293 R C -1.384 174.744 176.300 -0.288 0.000 0.998 293 R CA -1.029 54.965 56.100 -0.177 0.000 0.895 293 R CB 2.766 32.979 30.300 -0.145 0.000 1.195 293 R HN 0.527 nan 8.270 nan 0.000 0.450 294 K N 2.162 122.380 120.400 -0.303 0.000 2.378 294 K HA 0.545 4.865 4.320 0.000 0.000 0.252 294 K C -1.156 175.091 176.600 -0.588 0.000 0.931 294 K CA -0.888 55.049 56.287 -0.582 0.000 0.794 294 K CB 2.254 34.318 32.500 -0.728 0.000 1.181 294 K HN 0.297 nan 8.250 nan 0.000 0.425 295 I N 1.192 121.333 120.570 -0.716 0.000 2.722 295 I HA 0.449 4.619 4.170 0.000 0.000 0.295 295 I C -1.811 174.059 176.117 -0.412 0.000 1.161 295 I CA -0.542 60.475 61.300 -0.472 0.000 1.032 295 I CB 1.379 38.924 38.000 -0.759 0.000 1.244 295 I HN 0.619 nan 8.210 nan 0.000 0.421 296 W N 5.542 126.725 121.300 -0.196 0.000 2.587 296 W HA 0.371 5.032 4.660 0.001 0.000 0.324 296 W C -0.189 176.255 176.519 -0.124 0.000 1.040 296 W CA -0.726 56.560 57.345 -0.099 0.000 1.222 296 W CB 1.808 31.221 29.460 -0.078 0.000 1.381 296 W HN 0.510 nan 8.180 nan 0.000 0.483 297 N N 2.667 121.485 118.700 0.197 0.000 2.529 297 N HA 0.070 4.810 4.740 0.000 0.000 0.278 297 N C -0.600 174.938 175.510 0.046 0.000 1.146 297 N CA 0.289 53.402 53.050 0.105 0.000 0.980 297 N CB 0.735 39.312 38.487 0.150 0.000 1.124 297 N HN 0.061 nan 8.380 nan 0.000 0.458 298 K N 4.749 125.160 120.400 0.020 0.000 2.299 298 K HA 0.240 4.560 4.320 0.000 0.000 0.268 298 K C -1.984 174.563 176.600 -0.088 0.000 1.075 298 K CA -1.716 54.544 56.287 -0.044 0.000 0.936 298 K CB 1.438 33.926 32.500 -0.020 0.000 1.228 298 K HN 0.499 nan 8.250 nan 0.000 0.454 299 P HA -0.127 nan 4.420 nan 0.000 0.218 299 P C 0.873 178.126 177.300 -0.079 0.000 1.146 299 P CA 1.108 64.059 63.100 -0.247 0.000 0.813 299 P CB 0.255 31.515 31.700 -0.735 0.000 0.778 300 L N -2.739 118.452 121.223 -0.053 0.000 2.477 300 L HA 0.084 4.424 4.340 0.000 0.000 0.220 300 L C 0.656 177.518 176.870 -0.013 0.000 1.106 300 L CA -0.023 54.820 54.840 0.005 0.000 0.851 300 L CB -0.298 41.774 42.059 0.022 0.000 0.994 300 L HN -0.109 nan 8.230 nan 0.000 0.462 301 I N 0.249 120.810 120.570 -0.015 0.000 2.315 301 I HA 0.090 4.260 4.170 0.000 0.000 0.291 301 I C 0.659 176.774 176.117 -0.003 0.000 1.006 301 I CA -0.171 61.133 61.300 0.006 0.000 1.265 301 I CB 0.840 38.864 38.000 0.040 0.000 1.387 301 I HN 0.034 nan 8.210 nan 0.000 0.475 302 E N 3.810 123.996 120.200 -0.023 0.000 2.428 302 E HA 0.121 4.471 4.350 0.000 0.000 0.257 302 E C 1.001 177.602 176.600 0.001 0.000 1.197 302 E CA 0.099 56.462 56.400 -0.060 0.000 0.974 302 E CB 0.525 30.185 29.700 -0.065 0.000 0.976 302 E HN 0.723 nan 8.360 nan 0.000 0.463 303 A N 1.152 123.931 122.820 -0.069 0.000 2.131 303 A HA -0.175 4.145 4.320 0.000 0.000 0.220 303 A C 2.059 179.768 177.584 0.208 0.000 1.158 303 A CA 2.037 54.092 52.037 0.031 0.000 0.665 303 A CB -0.842 18.126 19.000 -0.054 0.000 0.795 303 A HN 0.709 nan 8.150 nan 0.000 0.460 304 T N -2.754 111.861 114.554 0.101 0.000 3.014 304 T HA 0.294 4.644 4.350 0.000 0.000 0.263 304 T C 1.237 175.983 174.700 0.077 0.000 1.078 304 T CA 0.554 62.702 62.100 0.080 0.000 1.135 304 T CB -0.449 68.439 68.868 0.034 0.000 0.895 304 T HN 0.415 nan 8.240 nan 0.000 0.480 305 G N 0.584 109.435 108.800 0.085 0.000 2.553 305 G HA2 0.422 4.383 3.960 0.000 0.000 0.278 305 G HA3 0.422 4.383 3.960 0.000 0.000 0.278 305 G C -0.688 174.247 174.900 0.058 0.000 1.349 305 G CA -0.868 44.265 45.100 0.054 0.000 1.037 305 G HN 0.445 nan 8.290 nan 0.000 0.508 306 Q N 0.441 120.232 119.800 -0.014 0.000 2.441 306 Q HA 0.186 4.527 4.340 0.000 0.000 0.234 306 Q C -0.412 175.532 176.000 -0.094 0.000 1.078 306 Q CA -0.397 55.339 55.803 -0.112 0.000 0.907 306 Q CB 0.683 29.352 28.738 -0.114 0.000 1.269 306 Q HN 0.744 nan 8.270 nan 0.000 0.502 307 Y N 0.828 121.066 120.300 -0.102 0.000 2.461 307 Y HA 0.367 4.917 4.550 0.000 0.000 0.277 307 Y C -0.333 175.447 175.900 -0.201 0.000 1.182 307 Y CA -0.408 57.609 58.100 -0.138 0.000 1.276 307 Y CB 0.304 38.685 38.460 -0.131 0.000 1.087 307 Y HN 0.254 nan 8.280 nan 0.000 0.519 308 L N 2.453 123.485 121.223 -0.317 0.000 2.362 308 L HA 0.580 4.921 4.340 0.000 0.000 0.275 308 L C -0.693 176.147 176.870 -0.051 0.000 0.998 308 L CA -0.886 53.785 54.840 -0.282 0.000 0.820 308 L CB 2.235 43.964 42.059 -0.550 0.000 1.270 308 L HN 0.272 nan 8.230 nan 0.000 0.415 309 M N 3.318 122.926 119.600 0.013 0.000 2.378 309 M HA 0.312 4.793 4.480 0.000 0.000 0.289 309 M C -1.577 174.836 176.300 0.188 0.000 1.136 309 M CA -0.596 54.742 55.300 0.063 0.000 0.917 309 M CB 2.614 35.188 32.600 -0.044 0.000 1.669 309 M HN 0.679 nan 8.290 nan 0.000 0.461 310 D N 2.750 123.289 120.400 0.231 0.000 2.529 310 D HA 0.154 4.794 4.640 0.000 0.000 0.273 310 D C 0.755 177.147 176.300 0.153 0.000 1.197 310 D CA -0.218 53.980 54.000 0.330 0.000 1.070 310 D CB 0.275 41.284 40.800 0.348 0.000 1.134 310 D HN 0.645 nan 8.370 nan 0.000 0.590 311 E N 0.254 120.601 120.200 0.246 0.000 2.268 311 E HA -0.220 4.131 4.350 0.000 0.000 0.195 311 E C 0.594 177.175 176.600 -0.032 0.000 0.995 311 E CA 1.024 57.444 56.400 0.033 0.000 0.836 311 E CB -0.774 29.041 29.700 0.192 0.000 0.763 311 E HN 0.588 nan 8.360 nan 0.000 0.491 312 N N 0.169 118.880 118.700 0.018 0.000 2.446 312 N HA 0.091 4.831 4.740 0.000 0.000 0.179 312 N C 1.019 176.498 175.510 -0.052 0.000 1.054 312 N CA 0.779 53.822 53.050 -0.012 0.000 0.905 312 N CB 0.467 38.962 38.487 0.014 0.000 0.973 312 N HN 0.432 nan 8.380 nan 0.000 0.448 313 G N 0.282 109.041 108.800 -0.068 0.000 2.179 313 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 313 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 313 G C -0.152 174.687 174.900 -0.102 0.000 0.990 313 G CA -0.451 44.591 45.100 -0.098 0.000 0.646 313 G HN 0.221 nan 8.290 nan 0.000 0.517 314 E N 1.161 121.304 120.200 -0.094 0.000 2.384 314 E HA 0.292 4.643 4.350 0.000 0.000 0.266 314 E C 0.412 176.843 176.600 -0.281 0.000 1.012 314 E CA 0.393 56.668 56.400 -0.209 0.000 0.901 314 E CB 0.545 30.104 29.700 -0.234 0.000 0.967 314 E HN 0.421 nan 8.360 nan 0.000 0.435 315 K N 2.232 122.411 120.400 -0.367 0.000 2.095 315 K HA 0.402 4.722 4.320 0.000 0.000 0.252 315 K C -0.953 175.303 176.600 -0.573 0.000 0.977 315 K CA -0.475 55.626 56.287 -0.311 0.000 0.900 315 K CB 0.952 33.332 32.500 -0.201 0.000 1.060 315 K HN 0.342 nan 8.250 nan 0.000 0.449 316 Y N -0.237 119.963 120.300 -0.167 0.000 2.553 316 Y HA 0.114 4.664 4.550 0.001 0.000 0.347 316 Y C 0.577 176.303 175.900 -0.289 0.000 1.019 316 Y CA -0.818 57.179 58.100 -0.171 0.000 1.032 316 Y CB 1.681 40.072 38.460 -0.115 0.000 1.284 316 Y HN 0.605 nan 8.280 nan 0.000 0.466 317 D N 0.405 120.756 120.400 -0.081 0.000 2.144 317 D HA -0.033 4.607 4.640 0.000 0.000 0.200 317 D C 0.307 176.342 176.300 -0.443 0.000 0.978 317 D CA 1.639 55.527 54.000 -0.187 0.000 0.833 317 D CB 0.218 40.975 40.800 -0.071 0.000 0.961 317 D HN 0.470 nan 8.370 nan 0.000 0.470 318 S N -2.593 112.846 115.700 -0.434 0.000 2.655 318 S HA 0.170 4.640 4.470 0.000 0.000 0.266 318 S C -0.107 174.374 174.600 -0.198 0.000 1.149 318 S CA -0.937 56.920 58.200 -0.571 0.000 0.818 318 S CB -0.154 63.039 63.200 -0.011 0.000 1.130 318 S HN 0.099 nan 8.310 nan 0.000 0.476 319 W N 1.343 122.770 121.300 0.211 0.000 2.358 319 W HA -0.039 4.622 4.660 0.001 0.000 0.303 319 W C 1.904 178.639 176.519 0.360 0.000 1.208 319 W CA 1.554 59.104 57.345 0.340 0.000 1.274 319 W CB -0.418 29.342 29.460 0.500 0.000 1.138 319 W HN 0.732 nan 8.180 nan 0.000 0.515 320 D N 0.332 121.023 120.400 0.485 0.000 2.092 320 D HA -0.232 4.408 4.640 0.000 0.000 0.193 320 D C 1.899 178.343 176.300 0.242 0.000 0.994 320 D CA 1.453 55.659 54.000 0.343 0.000 0.828 320 D CB -0.665 40.278 40.800 0.238 0.000 0.963 320 D HN 0.193 nan 8.370 nan 0.000 0.450 321 K N 0.402 120.901 120.400 0.164 0.000 2.032 321 K HA -0.209 4.112 4.320 0.000 0.000 0.209 321 K C 2.357 178.991 176.600 0.056 0.000 1.048 321 K CA 0.989 57.335 56.287 0.099 0.000 0.927 321 K CB -0.383 32.161 32.500 0.074 0.000 0.712 321 K HN 0.159 nan 8.250 nan 0.000 0.441 322 Y N 0.324 120.559 120.300 -0.109 0.000 2.128 322 Y HA -0.223 4.328 4.550 0.000 0.000 0.284 322 Y C 1.669 177.367 175.900 -0.336 0.000 1.154 322 Y CA 1.881 59.732 58.100 -0.415 0.000 1.149 322 Y CB -0.369 37.669 38.460 -0.705 0.000 0.976 322 Y HN 0.003 nan 8.280 nan 0.000 0.505 323 F N 0.636 120.584 119.950 -0.003 0.000 2.802 323 F HA 0.025 4.552 4.527 0.000 0.000 0.300 323 F C 2.188 177.930 175.800 -0.097 0.000 1.168 323 F CA 1.060 59.020 58.000 -0.067 0.000 1.433 323 F CB -0.332 38.770 39.000 0.170 0.000 1.115 323 F HN 0.251 nan 8.300 nan 0.000 0.582 324 E N -0.074 120.147 120.200 0.035 0.000 2.102 324 E HA -0.054 4.296 4.350 0.000 0.000 0.190 324 E C 2.043 178.606 176.600 -0.061 0.000 0.971 324 E CA 0.528 56.940 56.400 0.019 0.000 0.821 324 E CB 0.072 29.798 29.700 0.042 0.000 0.777 324 E HN 0.309 nan 8.360 nan 0.000 0.460 325 M N 0.132 119.646 119.600 -0.142 0.000 2.556 325 M HA 0.078 4.558 4.480 0.000 0.000 0.245 325 M C -0.116 176.034 176.300 -0.250 0.000 1.128 325 M CA 0.592 55.801 55.300 -0.152 0.000 1.069 325 M CB 0.661 33.209 32.600 -0.086 0.000 1.469 325 M HN -0.202 nan 8.290 nan 0.000 0.494 326 K N 0.204 120.373 120.400 -0.384 0.000 3.157 326 K HA 0.356 4.677 4.320 0.000 0.000 0.173 326 K C -2.803 173.659 176.600 -0.231 0.000 1.127 326 K CA -1.310 54.735 56.287 -0.404 0.000 0.849 326 K CB 0.726 32.756 32.500 -0.783 0.000 1.038 326 K HN -0.072 nan 8.250 nan 0.000 0.603 327 P HA 0.008 nan 4.420 nan 0.000 0.266 327 P C 1.150 178.415 177.300 -0.059 0.000 1.186 327 P CA -0.206 62.868 63.100 -0.044 0.000 0.767 327 P CB 0.650 32.292 31.700 -0.097 0.000 0.820 328 I N 1.730 122.276 120.570 -0.040 0.000 2.202 328 I HA -0.135 4.036 4.170 0.000 0.000 0.242 328 I C 0.953 176.948 176.117 -0.202 0.000 1.091 328 I CA 1.611 62.817 61.300 -0.157 0.000 1.368 328 I CB -0.210 37.598 38.000 -0.321 0.000 1.058 328 I HN 0.303 nan 8.210 nan 0.000 0.410 329 E N 0.190 120.246 120.200 -0.241 0.000 2.331 329 E HA 0.092 4.442 4.350 0.000 0.000 0.272 329 E C 1.330 177.685 176.600 -0.408 0.000 1.036 329 E CA 0.676 56.851 56.400 -0.375 0.000 0.864 329 E CB 1.160 30.513 29.700 -0.578 0.000 1.035 329 E HN 0.386 nan 8.360 nan 0.000 0.408 330 T N 0.485 114.819 114.554 -0.365 0.000 2.639 330 T HA -0.160 4.191 4.350 0.000 0.000 0.261 330 T C 1.278 175.853 174.700 -0.209 0.000 1.053 330 T CA 0.847 62.826 62.100 -0.202 0.000 1.158 330 T CB -0.785 68.049 68.868 -0.056 0.000 0.863 330 T HN 0.517 nan 8.240 nan 0.000 0.413 331 Y N 1.743 122.038 120.300 -0.009 0.000 2.546 331 Y HA 0.429 4.979 4.550 0.001 0.000 0.351 331 Y C 0.777 176.680 175.900 0.004 0.000 1.266 331 Y CA -1.988 56.111 58.100 -0.001 0.000 1.487 331 Y CB -0.139 38.321 38.460 -0.000 0.000 1.365 331 Y HN 0.107 nan 8.280 nan 0.000 0.642 332 L N 3.027 124.397 121.223 0.245 0.000 2.540 332 L HA -0.009 4.332 4.340 0.000 0.000 0.276 332 L C 0.999 178.000 176.870 0.219 0.000 1.212 332 L CA 1.323 56.261 54.840 0.165 0.000 0.893 332 L CB 0.467 42.609 42.059 0.138 0.000 1.138 332 L HN 1.128 nan 8.230 nan 0.000 0.491 333 T N 0.847 115.479 114.554 0.130 0.000 3.043 333 T HA 0.430 4.780 4.350 0.000 0.000 0.272 333 T C 0.424 175.190 174.700 0.110 0.000 0.990 333 T CA 0.175 62.353 62.100 0.130 0.000 0.897 333 T CB 0.271 69.184 68.868 0.075 0.000 1.111 333 T HN 0.640 nan 8.240 nan 0.000 0.529 334 A N 1.034 123.918 122.820 0.107 0.000 2.304 334 A HA 0.750 5.070 4.320 0.000 0.000 0.301 334 A C -1.200 176.489 177.584 0.175 0.000 1.132 334 A CA -0.694 51.401 52.037 0.097 0.000 0.819 334 A CB 0.689 19.718 19.000 0.048 0.000 1.094 334 A HN 0.550 nan 8.150 nan 0.000 0.492 335 Y N 1.245 121.527 120.300 -0.030 0.000 2.519 335 Y HA 0.523 5.074 4.550 0.000 0.000 0.336 335 Y C -2.509 173.320 175.900 -0.117 0.000 1.089 335 Y CA -2.008 56.062 58.100 -0.051 0.000 1.025 335 Y CB 1.647 40.086 38.460 -0.035 0.000 1.318 335 Y HN 0.633 nan 8.280 nan 0.000 0.452 336 P HA 0.290 nan 4.420 nan 0.000 0.271 336 P C -1.166 175.695 177.300 -0.732 0.000 1.216 336 P CA -0.192 62.496 63.100 -0.687 0.000 0.776 336 P CB 0.661 31.876 31.700 -0.809 0.000 0.881 337 T N -1.113 113.063 114.554 -0.630 0.000 2.840 337 T HA 0.440 4.790 4.350 0.000 0.000 0.287 337 T C -0.190 174.215 174.700 -0.492 0.000 0.991 337 T CA -0.577 61.259 62.100 -0.439 0.000 0.964 337 T CB 0.114 68.891 68.868 -0.152 0.000 0.954 337 T HN 0.043 nan 8.240 nan 0.000 0.438 338 F N 2.192 122.147 119.950 0.008 0.000 2.701 338 F HA 0.592 5.120 4.527 0.000 0.000 0.295 338 F C 1.216 177.023 175.800 0.011 0.000 1.165 338 F CA -0.796 57.206 58.000 0.003 0.000 1.399 338 F CB -0.443 38.558 39.000 0.001 0.000 0.996 338 F HN 0.856 nan 8.300 nan 0.000 0.513 339 A N -0.004 122.876 122.820 0.101 0.000 2.374 339 A HA 0.794 5.114 4.320 0.000 0.000 0.317 339 A C -2.371 175.240 177.584 0.045 0.000 1.094 339 A CA -1.685 50.399 52.037 0.078 0.000 0.765 339 A CB 0.516 19.554 19.000 0.064 0.000 1.268 339 A HN -0.003 nan 8.150 nan 0.000 0.438 340 P HA 0.148 nan 4.420 nan 0.000 0.272 340 P C 1.127 178.440 177.300 0.021 0.000 1.223 340 P CA -0.489 62.629 63.100 0.030 0.000 0.784 340 P CB 0.326 32.044 31.700 0.029 0.000 0.923 341 M N 1.247 120.857 119.600 0.016 0.000 2.106 341 M HA -0.226 4.254 4.480 0.000 0.000 0.259 341 M C 2.196 178.505 176.300 0.015 0.000 1.068 341 M CA 2.543 57.851 55.300 0.013 0.000 1.100 341 M CB -2.051 30.556 32.600 0.012 0.000 1.351 341 M HN 0.692 nan 8.290 nan 0.000 0.404 342 H N -2.231 116.849 119.070 0.016 0.000 2.563 342 H HA 0.080 4.636 4.556 0.000 0.000 0.272 342 H C 1.918 177.256 175.328 0.017 0.000 1.005 342 H CA 1.685 57.743 56.048 0.016 0.000 1.171 342 H CB -1.977 27.794 29.762 0.015 0.000 1.351 342 H HN 0.828 nan 8.280 nan 0.000 0.602 343 H N -1.672 117.410 119.070 0.020 0.000 2.547 343 H HA 0.352 4.908 4.556 0.000 0.000 0.272 343 H C 1.280 176.621 175.328 0.021 0.000 0.989 343 H CA 1.651 57.712 56.048 0.023 0.000 1.214 343 H CB -1.180 28.599 29.762 0.029 0.000 1.389 343 H HN 1.270 nan 8.280 nan 0.000 0.577 344 H N 0.000 119.081 119.070 0.018 0.000 2.539 344 H HA 0.000 4.556 4.556 0.000 0.000 0.296 344 H CA 0.000 56.058 56.048 0.017 0.000 1.023 344 H CB 0.000 29.772 29.762 0.016 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496