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 2aql_1_B DATA FIRST_RESID 157 DATA SEQUENCE KVKIPEELKP WLVDDWDLIT RQKQLFYLPA KKNVDSILED YANYKXXXXX DATA SEQUENCE XXXXXXAVNE VVAGIKEYFN VMLGTQLLYK FERPQYAEIL ADHPDAPMSQ DATA SEQUENCE VYGAPHLLRL FVRIGAMLAY TPLDEKSLAL LLNYLHDFLK YLAKNSATLF DATA SEQUENCE SASDYEVAPP EYH 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 157 K HA 0.000 nan 4.320 nan 0.000 0.191 157 K C 0.000 176.691 176.600 0.151 0.000 0.988 157 K CA 0.000 56.337 56.287 0.084 0.000 0.838 157 K CB 0.000 32.540 32.500 0.067 0.000 1.064 158 V N 2.481 122.465 119.914 0.116 0.000 2.304 158 V HA 0.209 4.329 4.120 0.000 0.000 0.269 158 V C -0.418 175.832 176.094 0.260 0.000 1.036 158 V CA -0.549 61.836 62.300 0.140 0.000 0.840 158 V CB 0.497 32.355 31.823 0.057 0.000 1.036 158 V HN 0.478 nan 8.190 nan 0.000 0.466 159 K N 5.132 125.818 120.400 0.478 0.000 2.339 159 K HA 0.413 4.733 4.320 0.000 0.000 0.286 159 K C -0.399 176.312 176.600 0.186 0.000 1.050 159 K CA -0.473 55.945 56.287 0.218 0.000 0.956 159 K CB 0.975 33.518 32.500 0.071 0.000 0.990 159 K HN 0.415 nan 8.250 nan 0.000 0.475 160 I N 5.148 125.780 120.570 0.103 0.000 2.441 160 I HA 0.144 4.314 4.170 0.000 0.000 0.287 160 I C -1.978 174.153 176.117 0.023 0.000 1.049 160 I CA -2.880 58.458 61.300 0.063 0.000 1.381 160 I CB 0.447 38.473 38.000 0.043 0.000 1.409 160 I HN 0.312 nan 8.210 nan 0.000 0.523 161 P HA 0.060 nan 4.420 nan 0.000 0.267 161 P C 0.781 178.066 177.300 -0.025 0.000 1.205 161 P CA -0.118 62.969 63.100 -0.021 0.000 0.765 161 P CB 0.667 32.341 31.700 -0.043 0.000 0.828 162 E N 2.730 122.918 120.200 -0.021 0.000 2.097 162 E HA -0.237 4.113 4.350 0.000 0.000 0.196 162 E C 1.272 177.861 176.600 -0.019 0.000 1.000 162 E CA 1.695 58.084 56.400 -0.019 0.000 0.804 162 E CB -0.188 29.502 29.700 -0.017 0.000 0.740 162 E HN 0.594 nan 8.360 nan 0.000 0.454 163 E N 0.391 120.577 120.200 -0.023 0.000 2.331 163 E HA -0.110 4.240 4.350 0.000 0.000 0.199 163 E C 1.917 178.504 176.600 -0.022 0.000 1.008 163 E CA 0.579 56.967 56.400 -0.019 0.000 0.843 163 E CB -0.140 29.544 29.700 -0.026 0.000 0.761 163 E HN 0.244 nan 8.360 nan 0.000 0.507 164 L N -0.067 121.129 121.223 -0.045 0.000 2.554 164 L HA 0.112 4.452 4.340 0.000 0.000 0.225 164 L C 1.784 178.637 176.870 -0.027 0.000 1.104 164 L CA 0.147 54.942 54.840 -0.074 0.000 0.866 164 L CB 0.074 42.043 42.059 -0.150 0.000 1.047 164 L HN 0.018 nan 8.230 nan 0.000 0.468 165 K N 0.727 121.115 120.400 -0.019 0.000 2.026 165 K HA -0.152 4.168 4.320 0.000 0.000 0.208 165 K C -0.519 176.069 176.600 -0.020 0.000 1.048 165 K CA 1.405 57.679 56.287 -0.021 0.000 0.929 165 K CB -1.002 31.484 32.500 -0.024 0.000 0.713 165 K HN 0.217 nan 8.250 nan 0.000 0.439 166 P HA -0.223 nan 4.420 nan 0.000 0.216 166 P C 0.838 178.136 177.300 -0.003 0.000 1.150 166 P CA 0.982 64.085 63.100 0.006 0.000 0.837 166 P CB -0.128 31.595 31.700 0.037 0.000 0.786 167 W N 0.037 121.292 121.300 -0.074 0.000 2.363 167 W HA -0.160 4.500 4.660 0.000 0.000 0.296 167 W C 1.390 177.883 176.519 -0.042 0.000 1.212 167 W CA 0.635 57.934 57.345 -0.077 0.000 1.260 167 W CB -0.766 28.568 29.460 -0.210 0.000 1.131 167 W HN -0.141 nan 8.180 nan 0.000 0.530 168 L N 0.902 121.996 121.223 -0.215 0.000 2.079 168 L HA -0.225 4.115 4.340 0.000 0.000 0.210 168 L C 2.449 179.209 176.870 -0.184 0.000 1.081 168 L CA 1.562 56.295 54.840 -0.179 0.000 0.752 168 L CB -1.499 40.530 42.059 -0.049 0.000 0.896 168 L HN -0.165 nan 8.230 nan 0.000 0.433 169 V N -0.865 118.952 119.914 -0.162 0.000 2.488 169 V HA -0.197 3.923 4.120 0.000 0.000 0.246 169 V C 2.134 178.163 176.094 -0.109 0.000 1.046 169 V CA 1.445 63.706 62.300 -0.065 0.000 1.053 169 V CB -0.555 31.236 31.823 -0.053 0.000 0.679 169 V HN 0.364 nan 8.190 nan 0.000 0.458 170 D N 0.189 120.375 120.400 -0.357 0.000 2.117 170 D HA -0.182 4.458 4.640 0.000 0.000 0.197 170 D C 1.879 177.742 176.300 -0.728 0.000 0.987 170 D CA 1.700 55.395 54.000 -0.508 0.000 0.829 170 D CB -0.271 40.175 40.800 -0.589 0.000 0.961 170 D HN 0.511 nan 8.370 nan 0.000 0.460 171 D N -0.071 119.713 120.400 -1.025 0.000 2.087 171 D HA -0.200 4.440 4.640 0.000 0.000 0.192 171 D C 1.998 178.175 176.300 -0.204 0.000 0.993 171 D CA 1.239 54.865 54.000 -0.624 0.000 0.828 171 D CB -0.443 40.127 40.800 -0.384 0.000 0.968 171 D HN 0.275 nan 8.370 nan 0.000 0.448 172 W N 1.174 122.310 121.300 -0.274 0.000 2.325 172 W HA -0.213 4.447 4.660 0.000 0.000 0.299 172 W C 1.902 178.204 176.519 -0.363 0.000 1.215 172 W CA 2.220 59.356 57.345 -0.349 0.000 1.244 172 W CB -0.651 28.657 29.460 -0.253 0.000 1.140 172 W HN 0.079 nan 8.180 nan 0.000 0.523 173 D N -0.030 120.157 120.400 -0.356 0.000 2.097 173 D HA -0.211 4.429 4.640 0.000 0.000 0.195 173 D C 2.163 178.162 176.300 -0.502 0.000 0.989 173 D CA 1.853 55.524 54.000 -0.547 0.000 0.827 173 D CB -0.511 40.148 40.800 -0.234 0.000 0.966 173 D HN 0.066 nan 8.370 nan 0.000 0.456 174 L N 0.661 121.650 121.223 -0.391 0.000 2.013 174 L HA -0.180 4.160 4.340 0.000 0.000 0.212 174 L C 2.480 179.255 176.870 -0.157 0.000 1.073 174 L CA 1.204 55.875 54.840 -0.282 0.000 0.753 174 L CB -1.117 40.673 42.059 -0.447 0.000 0.890 174 L HN 0.250 nan 8.230 nan 0.000 0.432 175 I N -0.677 119.820 120.570 -0.121 0.000 2.141 175 I HA -0.207 3.963 4.170 0.000 0.000 0.236 175 I C 2.517 178.460 176.117 -0.290 0.000 1.071 175 I CA 1.403 62.708 61.300 0.008 0.000 1.345 175 I CB -1.522 36.569 38.000 0.153 0.000 1.066 175 I HN 0.215 nan 8.210 nan 0.000 0.406 176 T N 1.287 115.470 114.554 -0.618 0.000 2.777 176 T HA -0.092 4.258 4.350 0.000 0.000 0.266 176 T C 2.029 176.316 174.700 -0.688 0.000 1.040 176 T CA 1.178 62.825 62.100 -0.756 0.000 1.141 176 T CB 0.089 68.179 68.868 -1.297 0.000 0.868 176 T HN 0.211 nan 8.240 nan 0.000 0.444 177 R N 0.681 120.753 120.500 -0.713 0.000 2.123 177 R HA 0.227 4.567 4.340 0.000 0.000 0.209 177 R C 2.207 178.295 176.300 -0.353 0.000 1.078 177 R CA 0.611 56.411 56.100 -0.500 0.000 1.028 177 R CB -0.325 29.679 30.300 -0.494 0.000 0.939 177 R HN 0.450 nan 8.270 nan 0.000 0.463 178 Q N 1.220 120.827 119.800 -0.321 0.000 2.403 178 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 178 Q C -0.416 175.484 176.000 -0.167 0.000 0.932 178 Q CA -0.081 55.602 55.803 -0.199 0.000 0.945 178 Q CB 0.393 29.044 28.738 -0.146 0.000 1.045 178 Q HN -0.020 nan 8.270 nan 0.000 0.511 179 K N 0.952 121.155 120.400 -0.329 0.000 3.257 179 K HA -0.200 4.120 4.320 0.000 0.000 0.270 179 K C -0.685 175.988 176.600 0.121 0.000 0.984 179 K CA 0.845 56.867 56.287 -0.441 0.000 0.739 179 K CB -1.951 30.427 32.500 -0.203 0.000 1.351 179 K HN 0.467 nan 8.250 nan 0.000 0.463 180 Q N -0.606 119.302 119.800 0.180 0.000 2.306 180 Q HA 0.723 5.063 4.340 0.000 0.000 0.269 180 Q C -0.494 175.725 176.000 0.365 0.000 1.053 180 Q CA -1.224 54.739 55.803 0.266 0.000 0.879 180 Q CB 1.296 30.172 28.738 0.229 0.000 1.344 180 Q HN 0.120 nan 8.270 nan 0.000 0.464 181 L N 0.448 121.821 121.223 0.250 0.000 2.388 181 L HA 0.435 4.775 4.340 0.000 0.000 0.264 181 L C -0.850 176.108 176.870 0.147 0.000 0.998 181 L CA -0.446 54.507 54.840 0.189 0.000 0.817 181 L CB 1.149 43.156 42.059 -0.087 0.000 1.338 181 L HN 0.504 nan 8.230 nan 0.000 0.414 182 F N 1.482 121.400 119.950 -0.055 0.000 2.518 182 F HA 0.151 4.678 4.527 0.000 0.000 0.359 182 F C 0.036 175.768 175.800 -0.113 0.000 1.118 182 F CA -0.005 57.816 58.000 -0.300 0.000 1.287 182 F CB 0.342 39.252 39.000 -0.150 0.000 1.132 182 F HN 0.457 nan 8.300 nan 0.000 0.587 183 Y N 7.252 127.129 120.300 -0.705 0.000 2.754 183 Y HA 0.255 4.805 4.550 0.000 0.000 0.349 183 Y C -0.892 174.862 175.900 -0.244 0.000 1.179 183 Y CA -0.036 57.817 58.100 -0.413 0.000 1.538 183 Y CB -0.059 38.137 38.460 -0.440 0.000 1.200 183 Y HN 0.387 nan 8.280 nan 0.000 0.522 184 L N 9.318 130.293 121.223 -0.414 0.000 2.329 184 L HA 0.479 4.819 4.340 0.000 0.000 0.279 184 L C -1.918 174.727 176.870 -0.376 0.000 1.014 184 L CA -2.231 52.434 54.840 -0.292 0.000 0.814 184 L CB 1.579 43.453 42.059 -0.310 0.000 1.257 184 L HN 0.567 nan 8.230 nan 0.000 0.424 185 P HA 0.205 nan 4.420 nan 0.000 0.274 185 P C -0.670 176.704 177.300 0.123 0.000 1.231 185 P CA -0.477 62.609 63.100 -0.024 0.000 0.790 185 P CB 1.159 32.871 31.700 0.020 0.000 0.951 186 A N 2.642 125.550 122.820 0.146 0.000 2.477 186 A HA 0.057 4.377 4.320 0.000 0.000 0.246 186 A C 1.277 178.955 177.584 0.157 0.000 1.078 186 A CA -0.082 52.103 52.037 0.247 0.000 0.770 186 A CB -0.093 19.106 19.000 0.331 0.000 1.011 186 A HN 0.541 nan 8.150 nan 0.000 0.494 187 K N 0.236 120.697 120.400 0.102 0.000 2.296 187 K HA -0.016 4.304 4.320 0.000 0.000 0.200 187 K C 0.242 176.863 176.600 0.035 0.000 1.048 187 K CA 1.115 57.416 56.287 0.024 0.000 0.966 187 K CB 0.099 32.553 32.500 -0.078 0.000 0.754 187 K HN 0.468 nan 8.250 nan 0.000 0.466 188 K N 1.981 122.425 120.400 0.073 0.000 2.827 188 K HA 0.073 4.393 4.320 0.000 0.000 0.186 188 K C -1.289 175.361 176.600 0.084 0.000 1.093 188 K CA -0.557 55.763 56.287 0.054 0.000 0.993 188 K CB -0.113 32.398 32.500 0.018 0.000 1.199 188 K HN 0.070 nan 8.250 nan 0.000 0.598 189 N N -0.083 118.667 118.700 0.083 0.000 2.297 189 N HA -0.056 4.684 4.740 0.000 0.000 0.232 189 N C 0.923 176.450 175.510 0.028 0.000 1.311 189 N CA -0.257 52.840 53.050 0.078 0.000 0.897 189 N CB 0.255 38.790 38.487 0.079 0.000 1.137 189 N HN -0.038 nan 8.380 nan 0.000 0.449 190 V N -0.029 119.863 119.914 -0.037 0.000 2.287 190 V HA -0.270 3.850 4.120 0.000 0.000 0.248 190 V C 1.562 177.638 176.094 -0.030 0.000 1.053 190 V CA 2.174 64.403 62.300 -0.118 0.000 1.027 190 V CB -0.864 30.694 31.823 -0.441 0.000 0.646 190 V HN 0.655 nan 8.190 nan 0.000 0.447 191 D N 0.372 120.765 120.400 -0.012 0.000 2.127 191 D HA -0.168 4.472 4.640 0.000 0.000 0.190 191 D C 2.433 178.761 176.300 0.047 0.000 1.000 191 D CA 2.020 56.033 54.000 0.022 0.000 0.839 191 D CB -0.496 40.323 40.800 0.032 0.000 0.955 191 D HN 0.434 nan 8.370 nan 0.000 0.446 192 S N 0.411 116.141 115.700 0.049 0.000 2.359 192 S HA -0.181 4.289 4.470 0.000 0.000 0.223 192 S C 2.277 176.933 174.600 0.093 0.000 1.039 192 S CA 0.945 59.181 58.200 0.061 0.000 1.042 192 S CB -0.430 62.800 63.200 0.050 0.000 0.915 192 S HN 0.300 nan 8.310 nan 0.000 0.439 193 I N 1.411 122.044 120.570 0.104 0.000 2.208 193 I HA -0.201 3.969 4.170 0.000 0.000 0.245 193 I C 2.182 178.461 176.117 0.270 0.000 1.097 193 I CA 1.197 62.605 61.300 0.180 0.000 1.363 193 I CB -0.515 37.584 38.000 0.164 0.000 1.051 193 I HN 0.216 nan 8.210 nan 0.000 0.413 194 L N 0.306 121.651 121.223 0.203 0.000 2.093 194 L HA -0.205 4.135 4.340 0.000 0.000 0.208 194 L C 2.644 179.618 176.870 0.172 0.000 1.085 194 L CA 1.427 56.382 54.840 0.192 0.000 0.755 194 L CB -0.597 41.502 42.059 0.066 0.000 0.904 194 L HN 0.327 nan 8.230 nan 0.000 0.435 195 E N 0.272 120.544 120.200 0.119 0.000 2.153 195 E HA -0.242 4.108 4.350 0.000 0.000 0.194 195 E C 1.484 178.142 176.600 0.097 0.000 0.988 195 E CA 1.428 57.880 56.400 0.087 0.000 0.811 195 E CB 0.170 29.909 29.700 0.065 0.000 0.746 195 E HN 0.442 nan 8.360 nan 0.000 0.466 196 D N -0.354 120.128 120.400 0.138 0.000 2.149 196 D HA -0.151 4.489 4.640 0.000 0.000 0.201 196 D C 1.606 177.975 176.300 0.115 0.000 0.972 196 D CA 0.734 54.822 54.000 0.147 0.000 0.835 196 D CB -0.445 40.475 40.800 0.200 0.000 0.966 196 D HN 0.295 nan 8.370 nan 0.000 0.476 197 Y N 1.872 122.145 120.300 -0.045 0.000 2.224 197 Y HA -0.122 4.428 4.550 0.000 0.000 0.289 197 Y C 2.152 178.029 175.900 -0.039 0.000 1.146 197 Y CA 1.273 59.200 58.100 -0.288 0.000 1.182 197 Y CB -0.346 38.040 38.460 -0.124 0.000 0.983 197 Y HN -0.062 nan 8.280 nan 0.000 0.524 198 A N 0.855 123.625 122.820 -0.085 0.000 1.845 198 A HA -0.220 4.100 4.320 0.000 0.000 0.215 198 A C 2.122 179.634 177.584 -0.119 0.000 1.195 198 A CA 1.853 53.811 52.037 -0.130 0.000 0.616 198 A CB -0.954 18.039 19.000 -0.011 0.000 0.832 198 A HN 0.576 nan 8.150 nan 0.000 0.443 199 N N -1.019 117.663 118.700 -0.030 0.000 2.094 199 N HA -0.228 4.512 4.740 0.000 0.000 0.191 199 N C 1.544 177.051 175.510 -0.005 0.000 1.023 199 N CA 1.892 54.939 53.050 -0.006 0.000 0.857 199 N CB -0.820 37.689 38.487 0.037 0.000 1.013 199 N HN 0.658 nan 8.380 nan 0.000 0.426 200 Y N 1.743 121.963 120.300 -0.133 0.000 2.256 200 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 200 Y C 0.412 176.200 175.900 -0.186 0.000 1.155 200 Y CA 1.080 59.103 58.100 -0.128 0.000 1.203 200 Y CB 0.001 38.380 38.460 -0.134 0.000 0.980 200 Y HN -0.004 nan 8.280 nan 0.000 0.530 214 V N 1.744 121.665 119.914 0.011 0.000 2.317 214 V HA -0.311 3.809 4.120 0.000 0.000 0.251 214 V C 2.352 178.456 176.094 0.017 0.000 1.065 214 V CA 2.648 64.980 62.300 0.054 0.000 1.049 214 V CB -0.904 30.931 31.823 0.020 0.000 0.651 214 V HN 0.848 nan 8.190 nan 0.000 0.450 215 N N 0.024 118.721 118.700 -0.005 0.000 2.061 215 N HA -0.252 4.488 4.740 0.000 0.000 0.193 215 N C 1.963 177.465 175.510 -0.013 0.000 1.030 215 N CA 1.971 55.018 53.050 -0.006 0.000 0.856 215 N CB -0.316 38.165 38.487 -0.010 0.000 1.023 215 N HN 0.705 nan 8.380 nan 0.000 0.424 216 E N 0.930 121.109 120.200 -0.035 0.000 2.077 216 E HA -0.121 4.229 4.350 0.000 0.000 0.193 216 E C 1.920 178.491 176.600 -0.049 0.000 0.989 216 E CA 0.856 57.229 56.400 -0.045 0.000 0.800 216 E CB 0.195 29.850 29.700 -0.075 0.000 0.746 216 E HN 0.037 nan 8.360 nan 0.000 0.452 217 V N 0.540 120.416 119.914 -0.064 0.000 2.261 217 V HA -0.250 3.870 4.120 0.000 0.000 0.246 217 V C 2.454 178.526 176.094 -0.036 0.000 1.047 217 V CA 1.560 63.832 62.300 -0.047 0.000 1.015 217 V CB -0.428 31.412 31.823 0.030 0.000 0.642 217 V HN 0.212 nan 8.190 nan 0.000 0.446 218 V N 0.226 120.135 119.914 -0.008 0.000 2.490 218 V HA -0.245 3.875 4.120 0.000 0.000 0.250 218 V C 2.635 178.721 176.094 -0.014 0.000 1.061 218 V CA 1.945 64.230 62.300 -0.025 0.000 1.064 218 V CB -1.035 30.801 31.823 0.022 0.000 0.670 218 V HN 0.562 nan 8.190 nan 0.000 0.461 219 A N 0.389 123.211 122.820 0.003 0.000 1.872 219 A HA -0.012 4.308 4.320 0.000 0.000 0.214 219 A C 2.438 180.052 177.584 0.050 0.000 1.187 219 A CA 1.708 53.758 52.037 0.023 0.000 0.614 219 A CB -1.197 17.815 19.000 0.019 0.000 0.826 219 A HN 0.495 nan 8.150 nan 0.000 0.442 220 G N 0.257 109.085 108.800 0.046 0.000 2.446 220 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 220 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 220 G C 1.532 176.512 174.900 0.132 0.000 1.168 220 G CA 1.205 46.370 45.100 0.108 0.000 0.771 220 G HN 0.465 nan 8.290 nan 0.000 0.551 221 I N 0.417 120.991 120.570 0.006 0.000 2.208 221 I HA -0.192 3.978 4.170 0.000 0.000 0.245 221 I C 2.734 178.909 176.117 0.096 0.000 1.097 221 I CA 1.597 62.885 61.300 -0.020 0.000 1.363 221 I CB -0.201 37.721 38.000 -0.130 0.000 1.051 221 I HN 0.168 nan 8.210 nan 0.000 0.413 222 K N 0.809 121.256 120.400 0.078 0.000 2.026 222 K HA -0.263 4.057 4.320 0.000 0.000 0.208 222 K C 2.109 178.809 176.600 0.166 0.000 1.048 222 K CA 1.771 58.125 56.287 0.113 0.000 0.929 222 K CB -0.008 32.529 32.500 0.061 0.000 0.713 222 K HN 0.069 nan 8.250 nan 0.000 0.439 223 E N -0.036 120.241 120.200 0.129 0.000 2.038 223 E HA -0.205 4.145 4.350 0.000 0.000 0.195 223 E C 1.791 178.403 176.600 0.019 0.000 1.000 223 E CA 1.749 58.184 56.400 0.058 0.000 0.803 223 E CB -0.361 29.349 29.700 0.016 0.000 0.750 223 E HN 0.370 nan 8.360 nan 0.000 0.448 224 Y N -0.802 119.503 120.300 0.008 0.000 2.224 224 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 224 Y C 2.117 178.003 175.900 -0.023 0.000 1.146 224 Y CA 1.540 59.623 58.100 -0.029 0.000 1.182 224 Y CB -0.566 37.852 38.460 -0.069 0.000 0.983 224 Y HN 0.165 nan 8.280 nan 0.000 0.524 225 F N 1.036 121.021 119.950 0.059 0.000 2.102 225 F HA -0.251 4.276 4.527 0.000 0.000 0.298 225 F C 2.095 177.880 175.800 -0.026 0.000 1.105 225 F CA 1.610 59.614 58.000 0.006 0.000 1.239 225 F CB -0.415 38.601 39.000 0.027 0.000 0.991 225 F HN -0.020 nan 8.300 nan 0.000 0.474 226 N N 0.140 118.935 118.700 0.159 0.000 2.289 226 N HA -0.130 4.610 4.740 0.000 0.000 0.184 226 N C 1.877 177.345 175.510 -0.071 0.000 1.016 226 N CA 1.405 54.495 53.050 0.065 0.000 0.872 226 N CB -0.190 38.361 38.487 0.106 0.000 0.973 226 N HN 0.263 nan 8.380 nan 0.000 0.433 227 V N 0.797 120.642 119.914 -0.115 0.000 2.575 227 V HA 0.033 4.153 4.120 0.000 0.000 0.242 227 V C 2.119 178.102 176.094 -0.184 0.000 1.045 227 V CA 0.865 63.080 62.300 -0.142 0.000 1.065 227 V CB -0.142 31.572 31.823 -0.183 0.000 0.717 227 V HN 0.193 nan 8.190 nan 0.000 0.467 228 M N -0.369 119.099 119.600 -0.220 0.000 2.419 228 M HA 0.073 4.553 4.480 0.000 0.000 0.264 228 M C 0.743 176.809 176.300 -0.391 0.000 1.082 228 M CA 0.692 55.841 55.300 -0.252 0.000 1.119 228 M CB 0.069 32.560 32.600 -0.182 0.000 1.398 228 M HN 0.163 nan 8.290 nan 0.000 0.453 229 L N 0.999 121.873 121.223 -0.581 0.000 2.380 229 L HA 0.290 4.630 4.340 0.000 0.000 0.273 229 L C 0.979 177.485 176.870 -0.607 0.000 1.138 229 L CA 1.248 55.645 54.840 -0.739 0.000 0.832 229 L CB 0.459 41.871 42.059 -1.078 0.000 1.124 229 L HN 0.606 nan 8.230 nan 0.000 0.454 230 G N 3.541 111.883 108.800 -0.764 0.000 2.317 230 G HA2 -0.322 3.638 3.960 0.000 0.000 0.227 230 G HA3 -0.322 3.638 3.960 0.000 0.000 0.227 230 G C 0.930 175.521 174.900 -0.515 0.000 1.042 230 G CA 0.566 45.039 45.100 -1.046 0.000 0.623 230 G HN 0.614 nan 8.290 nan 0.000 0.509 231 T N -0.806 113.542 114.554 -0.344 0.000 3.046 231 T HA 0.248 4.598 4.350 0.000 0.000 0.242 231 T C 1.884 176.471 174.700 -0.189 0.000 1.018 231 T CA 1.831 63.805 62.100 -0.210 0.000 1.131 231 T CB 0.074 68.848 68.868 -0.156 0.000 0.904 231 T HN 0.271 nan 8.240 nan 0.000 0.459 232 Q N -0.336 119.331 119.800 -0.222 0.000 2.171 232 Q HA 0.361 4.701 4.340 0.000 0.000 0.250 232 Q C 1.388 177.267 176.000 -0.202 0.000 0.791 232 Q CA 0.118 55.814 55.803 -0.179 0.000 0.950 232 Q CB 0.928 29.581 28.738 -0.142 0.000 1.151 232 Q HN 0.405 nan 8.270 nan 0.000 0.480 233 L N 0.587 121.655 121.223 -0.258 0.000 2.607 233 L HA 0.291 4.631 4.340 0.000 0.000 0.228 233 L C 0.383 177.131 176.870 -0.204 0.000 1.123 233 L CA 0.224 54.931 54.840 -0.222 0.000 0.890 233 L CB 0.275 42.206 42.059 -0.214 0.000 1.103 233 L HN -0.078 nan 8.230 nan 0.000 0.468 234 L N -0.896 120.192 121.223 -0.224 0.000 2.322 234 L HA 0.372 4.712 4.340 0.000 0.000 0.279 234 L C -0.510 176.299 176.870 -0.102 0.000 1.036 234 L CA -0.694 54.077 54.840 -0.116 0.000 0.807 234 L CB 1.083 43.063 42.059 -0.132 0.000 1.226 234 L HN -0.103 nan 8.230 nan 0.000 0.433 235 Y N 1.102 121.500 120.300 0.164 0.000 2.300 235 Y HA 0.032 4.582 4.550 0.000 0.000 0.328 235 Y C 1.390 177.394 175.900 0.173 0.000 1.270 235 Y CA -0.109 58.097 58.100 0.176 0.000 1.352 235 Y CB 0.909 39.499 38.460 0.218 0.000 1.286 235 Y HN 0.554 nan 8.280 nan 0.000 0.536 236 K N 1.504 122.111 120.400 0.345 0.000 2.160 236 K HA -0.244 4.076 4.320 0.000 0.000 0.206 236 K C 1.665 178.439 176.600 0.290 0.000 1.047 236 K CA 1.552 57.988 56.287 0.249 0.000 0.930 236 K CB -0.246 32.381 32.500 0.211 0.000 0.720 236 K HN 0.763 nan 8.250 nan 0.000 0.450 237 F N 1.334 121.407 119.950 0.205 0.000 2.502 237 F HA -0.054 4.473 4.527 0.000 0.000 0.298 237 F C 1.211 177.191 175.800 0.300 0.000 1.111 237 F CA 1.008 59.131 58.000 0.206 0.000 1.445 237 F CB 0.344 39.435 39.000 0.153 0.000 1.081 237 F HN 0.111 nan 8.300 nan 0.000 0.558 238 E N -0.565 119.790 120.200 0.259 0.000 2.472 238 E HA 0.004 4.354 4.350 0.000 0.000 0.196 238 E C 1.925 178.658 176.600 0.221 0.000 1.033 238 E CA -0.159 56.378 56.400 0.228 0.000 0.886 238 E CB 0.111 30.017 29.700 0.342 0.000 0.944 238 E HN 0.406 nan 8.360 nan 0.000 0.492 239 R N 1.014 121.614 120.500 0.167 0.000 2.094 239 R HA -0.135 4.205 4.340 0.000 0.000 0.239 239 R C -0.557 175.847 176.300 0.175 0.000 1.137 239 R CA 1.743 57.947 56.100 0.173 0.000 0.943 239 R CB -1.357 29.009 30.300 0.110 0.000 0.850 239 R HN 0.111 nan 8.270 nan 0.000 0.433 240 P HA -0.232 nan 4.420 nan 0.000 0.216 240 P C 1.112 178.471 177.300 0.099 0.000 1.153 240 P CA 1.314 64.382 63.100 -0.054 0.000 0.858 240 P CB -0.071 31.377 31.700 -0.420 0.000 0.789 241 Q N -1.588 118.389 119.800 0.295 0.000 2.135 241 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 241 Q C 2.102 178.216 176.000 0.189 0.000 0.981 241 Q CA 1.444 57.403 55.803 0.260 0.000 0.856 241 Q CB -0.560 28.270 28.738 0.153 0.000 0.902 241 Q HN 0.236 nan 8.270 nan 0.000 0.425 242 Y N 0.107 120.481 120.300 0.124 0.000 2.220 242 Y HA -0.047 4.504 4.550 0.000 0.000 0.291 242 Y C 2.036 177.979 175.900 0.071 0.000 1.129 242 Y CA 1.383 59.564 58.100 0.135 0.000 1.161 242 Y CB -0.605 37.922 38.460 0.111 0.000 0.997 242 Y HN 0.168 nan 8.280 nan 0.000 0.522 243 A N 0.441 123.215 122.820 -0.077 0.000 1.978 243 A HA -0.202 4.118 4.320 0.000 0.000 0.220 243 A C 2.048 179.528 177.584 -0.173 0.000 1.170 243 A CA 1.966 53.891 52.037 -0.187 0.000 0.636 243 A CB -0.640 18.328 19.000 -0.052 0.000 0.810 243 A HN 0.682 nan 8.150 nan 0.000 0.448 244 E N -0.340 119.804 120.200 -0.094 0.000 2.046 244 E HA -0.105 4.245 4.350 0.000 0.000 0.190 244 E C 1.841 178.377 176.600 -0.108 0.000 0.982 244 E CA 0.919 57.270 56.400 -0.082 0.000 0.800 244 E CB -0.213 29.468 29.700 -0.031 0.000 0.756 244 E HN 0.507 nan 8.360 nan 0.000 0.449 245 I N 1.267 121.780 120.570 -0.096 0.000 2.264 245 I HA -0.261 3.909 4.170 0.000 0.000 0.248 245 I C 2.354 178.409 176.117 -0.104 0.000 1.111 245 I CA 1.389 62.645 61.300 -0.072 0.000 1.382 245 I CB -0.838 37.161 38.000 -0.002 0.000 1.060 245 I HN 0.196 nan 8.210 nan 0.000 0.418 246 L N 0.335 121.430 121.223 -0.213 0.000 2.131 246 L HA -0.087 4.253 4.340 0.000 0.000 0.206 246 L C 2.771 179.549 176.870 -0.154 0.000 1.087 246 L CA 0.954 55.670 54.840 -0.206 0.000 0.767 246 L CB -0.540 41.297 42.059 -0.370 0.000 0.917 246 L HN 0.160 nan 8.230 nan 0.000 0.441 247 A N -0.064 122.660 122.820 -0.160 0.000 1.997 247 A HA -0.267 4.053 4.320 0.000 0.000 0.221 247 A C 1.874 179.367 177.584 -0.151 0.000 1.172 247 A CA 2.214 54.173 52.037 -0.130 0.000 0.645 247 A CB -0.410 18.522 19.000 -0.112 0.000 0.813 247 A HN 0.403 nan 8.150 nan 0.000 0.454 248 D N -1.597 118.680 120.400 -0.204 0.000 2.214 248 D HA 0.027 4.667 4.640 0.000 0.000 0.217 248 D C 0.035 176.040 176.300 -0.492 0.000 0.973 248 D CA 0.860 54.634 54.000 -0.377 0.000 0.880 248 D CB -0.134 40.393 40.800 -0.455 0.000 1.031 248 D HN 0.511 nan 8.370 nan 0.000 0.468 249 H N 0.333 119.380 119.070 -0.040 0.000 2.791 249 H HA 0.198 4.754 4.556 0.000 0.000 0.272 249 H C -1.730 173.577 175.328 -0.034 0.000 1.188 249 H CA -1.467 54.565 56.048 -0.027 0.000 1.436 249 H CB 1.961 31.716 29.762 -0.011 0.000 1.467 249 H HN 0.060 nan 8.280 nan 0.000 0.500 250 P HA -0.040 nan 4.420 nan 0.000 0.233 250 P C 0.343 177.663 177.300 0.034 0.000 1.167 250 P CA 0.786 63.892 63.100 0.011 0.000 0.770 250 P CB 0.745 32.440 31.700 -0.009 0.000 0.837 251 D N -0.729 119.706 120.400 0.058 0.000 2.469 251 D HA 0.182 4.822 4.640 0.000 0.000 0.213 251 D C 0.698 177.026 176.300 0.046 0.000 1.135 251 D CA -0.119 53.907 54.000 0.043 0.000 0.834 251 D CB 0.713 41.531 40.800 0.031 0.000 1.009 251 D HN 0.079 nan 8.370 nan 0.000 0.507 252 A N 2.177 125.038 122.820 0.068 0.000 2.462 252 A HA 0.395 4.715 4.320 0.000 0.000 0.243 252 A C -2.230 175.403 177.584 0.083 0.000 1.076 252 A CA -0.693 51.377 52.037 0.054 0.000 0.773 252 A CB -0.020 19.029 19.000 0.083 0.000 1.010 252 A HN -0.116 nan 8.150 nan 0.000 0.493 253 P HA 0.153 nan 4.420 nan 0.000 0.275 253 P C 0.779 178.188 177.300 0.181 0.000 1.227 253 P CA -0.389 62.778 63.100 0.113 0.000 0.781 253 P CB 0.483 32.238 31.700 0.092 0.000 0.906 254 M N 1.299 121.037 119.600 0.230 0.000 2.288 254 M HA -0.078 4.402 4.480 0.000 0.000 0.266 254 M C 1.671 178.258 176.300 0.478 0.000 1.072 254 M CA 1.540 57.052 55.300 0.354 0.000 1.132 254 M CB -1.706 31.027 32.600 0.223 0.000 1.386 254 M HN 0.406 nan 8.290 nan 0.000 0.432 255 S N -0.583 115.348 115.700 0.386 0.000 2.595 255 S HA -0.143 4.327 4.470 0.000 0.000 0.235 255 S C 1.652 176.321 174.600 0.115 0.000 0.974 255 S CA 0.885 59.193 58.200 0.180 0.000 0.942 255 S CB -0.353 62.908 63.200 0.102 0.000 0.766 255 S HN 0.642 nan 8.310 nan 0.000 0.536 256 Q N -0.254 119.645 119.800 0.166 0.000 2.316 256 Q HA 0.225 4.565 4.340 0.000 0.000 0.235 256 Q C 1.308 177.390 176.000 0.137 0.000 0.863 256 Q CA 0.251 56.125 55.803 0.117 0.000 0.939 256 Q CB 0.445 29.236 28.738 0.088 0.000 1.108 256 Q HN 0.512 nan 8.270 nan 0.000 0.522 257 V N 0.034 120.074 119.914 0.209 0.000 2.575 257 V HA 0.042 4.162 4.120 0.000 0.000 0.242 257 V C 0.474 176.618 176.094 0.084 0.000 1.045 257 V CA 0.804 63.192 62.300 0.147 0.000 1.065 257 V CB -0.138 31.791 31.823 0.176 0.000 0.717 257 V HN 0.156 nan 8.190 nan 0.000 0.467 258 Y N 0.035 120.431 120.300 0.160 0.000 2.392 258 Y HA 0.672 5.222 4.550 0.000 0.000 0.323 258 Y C 0.923 176.876 175.900 0.087 0.000 1.291 258 Y CA 0.154 58.334 58.100 0.132 0.000 1.345 258 Y CB 0.649 39.190 38.460 0.136 0.000 1.320 258 Y HN 0.109 nan 8.280 nan 0.000 0.518 259 G N -0.554 108.331 108.800 0.141 0.000 3.211 259 G HA2 0.459 4.419 3.960 0.000 0.000 0.167 259 G HA3 0.459 4.419 3.960 0.000 0.000 0.167 259 G C 0.660 175.545 174.900 -0.025 0.000 1.212 259 G CA -0.249 44.879 45.100 0.047 0.000 0.928 259 G HN 0.731 nan 8.290 nan 0.000 0.607 260 A N 0.310 123.093 122.820 -0.061 0.000 1.883 260 A HA 0.060 4.380 4.320 0.000 0.000 0.217 260 A C 0.428 178.160 177.584 0.247 0.000 1.186 260 A CA 2.586 54.576 52.037 -0.079 0.000 0.624 260 A CB -1.385 17.280 19.000 -0.560 0.000 0.822 260 A HN 0.399 nan 8.150 nan 0.000 0.444 261 P HA -0.157 nan 4.420 nan 0.000 0.215 261 P C 1.180 178.655 177.300 0.292 0.000 1.153 261 P CA 1.387 64.805 63.100 0.530 0.000 0.853 261 P CB -0.250 31.760 31.700 0.516 0.000 0.788 262 H N -1.263 117.943 119.070 0.227 0.000 2.423 262 H HA 0.009 4.565 4.556 0.000 0.000 0.297 262 H C 2.054 177.676 175.328 0.490 0.000 1.075 262 H CA 0.824 57.060 56.048 0.313 0.000 1.342 262 H CB -0.634 29.322 29.762 0.323 0.000 1.395 262 H HN 0.119 nan 8.280 nan 0.000 0.530 263 L N 0.632 122.159 121.223 0.507 0.000 2.046 263 L HA -0.163 4.178 4.340 0.000 0.000 0.208 263 L C 2.525 179.747 176.870 0.587 0.000 1.077 263 L CA 0.746 55.862 54.840 0.461 0.000 0.747 263 L CB -0.267 41.951 42.059 0.265 0.000 0.896 263 L HN 0.251 nan 8.230 nan 0.000 0.432 264 L N -0.329 121.201 121.223 0.512 0.000 2.017 264 L HA -0.257 4.083 4.340 0.000 0.000 0.208 264 L C 2.804 179.909 176.870 0.391 0.000 1.073 264 L CA 1.371 56.473 54.840 0.436 0.000 0.745 264 L CB -0.313 41.920 42.059 0.289 0.000 0.894 264 L HN 0.299 nan 8.230 nan 0.000 0.432 265 R N -0.508 120.172 120.500 0.299 0.000 2.139 265 R HA -0.251 4.089 4.340 0.000 0.000 0.243 265 R C 2.074 178.470 176.300 0.162 0.000 1.145 265 R CA 1.486 57.693 56.100 0.177 0.000 0.976 265 R CB -0.595 29.753 30.300 0.081 0.000 0.866 265 R HN 0.279 nan 8.270 nan 0.000 0.449 266 L N 0.288 121.651 121.223 0.232 0.000 2.042 266 L HA -0.150 4.190 4.340 0.000 0.000 0.210 266 L C 1.759 178.601 176.870 -0.048 0.000 1.076 266 L CA 1.747 56.633 54.840 0.076 0.000 0.749 266 L CB -0.395 41.730 42.059 0.110 0.000 0.893 266 L HN -0.011 nan 8.230 nan 0.000 0.432 267 F N -0.880 119.136 119.950 0.110 0.000 2.365 267 F HA -0.109 4.418 4.527 0.000 0.000 0.300 267 F C 2.286 178.107 175.800 0.035 0.000 1.090 267 F CA 1.379 59.420 58.000 0.068 0.000 1.408 267 F CB -0.812 38.246 39.000 0.096 0.000 1.060 267 F HN 0.159 nan 8.300 nan 0.000 0.534 268 V N -2.545 117.471 119.914 0.169 0.000 3.052 268 V HA 0.122 4.242 4.120 0.000 0.000 0.254 268 V C 1.661 177.772 176.094 0.028 0.000 1.100 268 V CA 0.928 63.282 62.300 0.090 0.000 1.112 268 V CB -0.193 31.674 31.823 0.073 0.000 0.738 268 V HN 0.128 nan 8.190 nan 0.000 0.469 269 R N -0.114 120.387 120.500 0.001 0.000 2.609 269 R HA 0.457 4.798 4.340 0.000 0.000 0.326 269 R C 0.750 177.009 176.300 -0.068 0.000 1.090 269 R CA -0.025 56.052 56.100 -0.038 0.000 1.072 269 R CB 0.844 31.112 30.300 -0.054 0.000 1.330 269 R HN 0.407 nan 8.270 nan 0.000 0.572 270 I N -1.056 119.463 120.570 -0.084 0.000 4.312 270 I HA 0.091 4.261 4.170 0.000 0.000 0.324 270 I C 1.721 177.766 176.117 -0.119 0.000 1.298 270 I CA 0.570 61.783 61.300 -0.145 0.000 1.231 270 I CB -0.034 37.798 38.000 -0.279 0.000 1.152 270 I HN 0.144 nan 8.210 nan 0.000 0.421 271 G N 1.016 109.777 108.800 -0.066 0.000 2.549 271 G HA2 -0.228 3.732 3.960 0.000 0.000 0.222 271 G HA3 -0.228 3.732 3.960 0.000 0.000 0.222 271 G C 1.429 176.294 174.900 -0.059 0.000 1.100 271 G CA 1.118 46.190 45.100 -0.046 0.000 0.739 271 G HN 0.475 nan 8.290 nan 0.000 0.577 272 A N -1.019 121.760 122.820 -0.069 0.000 2.070 272 A HA 0.455 4.776 4.320 0.000 0.000 0.202 272 A C 1.812 179.335 177.584 -0.101 0.000 1.277 272 A CA 0.337 52.329 52.037 -0.075 0.000 0.872 272 A CB 0.029 18.993 19.000 -0.059 0.000 0.933 272 A HN 0.233 nan 8.150 nan 0.000 0.475 273 M N 0.769 120.310 119.600 -0.097 0.000 2.747 273 M HA 0.265 4.745 4.480 0.000 0.000 0.221 273 M C -0.132 176.082 176.300 -0.143 0.000 1.107 273 M CA 0.515 55.767 55.300 -0.080 0.000 1.031 273 M CB -1.150 31.435 32.600 -0.026 0.000 1.727 273 M HN 0.300 nan 8.290 nan 0.000 0.517 274 L N -0.526 120.591 121.223 -0.177 0.000 3.100 274 L HA 0.278 4.618 4.340 0.000 0.000 0.259 274 L C 1.513 178.284 176.870 -0.166 0.000 1.316 274 L CA -0.387 54.332 54.840 -0.201 0.000 0.992 274 L CB -0.220 41.730 42.059 -0.181 0.000 1.390 274 L HN 0.145 nan 8.230 nan 0.000 0.550 275 A N -0.551 122.121 122.820 -0.248 0.000 2.070 275 A HA -0.137 4.183 4.320 0.000 0.000 0.220 275 A C 1.537 178.885 177.584 -0.394 0.000 1.159 275 A CA 1.476 53.273 52.037 -0.399 0.000 0.656 275 A CB -0.331 18.265 19.000 -0.674 0.000 0.800 275 A HN 0.609 nan 8.150 nan 0.000 0.453 276 Y N -1.887 118.417 120.300 0.007 0.000 2.430 276 Y HA 0.036 4.586 4.550 0.000 0.000 0.248 276 Y C 2.465 178.366 175.900 0.002 0.000 1.108 276 Y CA 0.366 58.470 58.100 0.007 0.000 1.264 276 Y CB 0.105 38.573 38.460 0.013 0.000 1.172 276 Y HN 0.182 nan 8.280 nan 0.000 0.520 277 T N 1.342 115.959 114.554 0.105 0.000 2.720 277 T HA -0.125 4.225 4.350 0.000 0.000 0.268 277 T C -0.728 174.000 174.700 0.047 0.000 1.037 277 T CA 1.254 63.389 62.100 0.058 0.000 1.144 277 T CB -1.240 67.634 68.868 0.009 0.000 0.864 277 T HN 0.161 nan 8.240 nan 0.000 0.444 278 P HA -0.034 nan 4.420 nan 0.000 0.222 278 P C 1.241 178.566 177.300 0.042 0.000 1.142 278 P CA 0.804 63.922 63.100 0.031 0.000 0.788 278 P CB -0.268 31.445 31.700 0.022 0.000 0.767 279 L N -0.961 120.297 121.223 0.059 0.000 1.988 279 L HA -0.113 4.227 4.340 0.000 0.000 0.207 279 L C 1.275 178.169 176.870 0.039 0.000 1.071 279 L CA 1.296 56.167 54.840 0.052 0.000 0.744 279 L CB -0.895 41.203 42.059 0.065 0.000 0.893 279 L HN -0.103 nan 8.230 nan 0.000 0.433 280 D N 0.027 120.451 120.400 0.040 0.000 2.619 280 D HA 0.029 4.669 4.640 0.000 0.000 0.224 280 D C 1.154 177.473 176.300 0.031 0.000 1.133 280 D CA 0.030 54.048 54.000 0.031 0.000 1.017 280 D CB 0.290 41.106 40.800 0.028 0.000 1.077 280 D HN 0.143 nan 8.370 nan 0.000 0.503 281 E N 0.951 121.169 120.200 0.030 0.000 2.236 281 E HA -0.303 4.047 4.350 0.000 0.000 0.205 281 E C 1.475 178.096 176.600 0.034 0.000 1.028 281 E CA 1.194 57.613 56.400 0.031 0.000 0.827 281 E CB 0.182 29.899 29.700 0.029 0.000 0.735 281 E HN 0.503 nan 8.360 nan 0.000 0.470 282 K N 0.276 120.696 120.400 0.032 0.000 2.057 282 K HA -0.115 4.205 4.320 0.000 0.000 0.206 282 K C 2.543 179.167 176.600 0.040 0.000 1.050 282 K CA 1.540 57.848 56.287 0.035 0.000 0.935 282 K CB -0.133 32.385 32.500 0.030 0.000 0.715 282 K HN 0.119 nan 8.250 nan 0.000 0.439 283 S N 1.559 117.278 115.700 0.033 0.000 2.371 283 S HA -0.116 4.354 4.470 0.000 0.000 0.224 283 S C 2.063 176.684 174.600 0.036 0.000 1.029 283 S CA 0.649 58.866 58.200 0.029 0.000 0.978 283 S CB -0.488 62.723 63.200 0.017 0.000 0.833 283 S HN 0.178 nan 8.310 nan 0.000 0.466 284 L N 2.656 123.899 121.223 0.035 0.000 2.021 284 L HA -0.042 4.298 4.340 0.000 0.000 0.215 284 L C 2.690 179.595 176.870 0.058 0.000 1.074 284 L CA 1.938 56.799 54.840 0.035 0.000 0.760 284 L CB -1.476 40.602 42.059 0.032 0.000 0.889 284 L HN 0.377 nan 8.230 nan 0.000 0.433 285 A N -0.713 122.148 122.820 0.068 0.000 1.865 285 A HA -0.239 4.081 4.320 0.000 0.000 0.217 285 A C 2.264 179.924 177.584 0.127 0.000 1.191 285 A CA 2.128 54.219 52.037 0.091 0.000 0.623 285 A CB -1.171 17.875 19.000 0.077 0.000 0.826 285 A HN 0.506 nan 8.150 nan 0.000 0.444 286 L N -0.646 120.654 121.223 0.128 0.000 1.956 286 L HA -0.190 4.150 4.340 0.000 0.000 0.216 286 L C 2.359 179.396 176.870 0.278 0.000 1.073 286 L CA 2.459 57.420 54.840 0.202 0.000 0.762 286 L CB -0.825 41.314 42.059 0.134 0.000 0.889 286 L HN 0.415 nan 8.230 nan 0.000 0.433 287 L N -1.042 120.264 121.223 0.138 0.000 2.021 287 L HA -0.252 4.088 4.340 0.000 0.000 0.215 287 L C 2.350 179.310 176.870 0.150 0.000 1.074 287 L CA 1.893 56.795 54.840 0.103 0.000 0.760 287 L CB -0.906 41.157 42.059 0.008 0.000 0.889 287 L HN 0.340 nan 8.230 nan 0.000 0.433 288 L N -0.078 121.211 121.223 0.111 0.000 2.042 288 L HA -0.250 4.090 4.340 0.000 0.000 0.210 288 L C 2.288 179.255 176.870 0.160 0.000 1.076 288 L CA 1.878 56.761 54.840 0.071 0.000 0.749 288 L CB -1.116 41.015 42.059 0.120 0.000 0.893 288 L HN 0.410 nan 8.230 nan 0.000 0.432 289 N N -2.043 116.799 118.700 0.236 0.000 2.104 289 N HA -0.223 4.517 4.740 0.000 0.000 0.190 289 N C 1.689 177.286 175.510 0.144 0.000 1.024 289 N CA 1.455 54.626 53.050 0.202 0.000 0.853 289 N CB -0.305 38.261 38.487 0.131 0.000 1.008 289 N HN 0.352 nan 8.380 nan 0.000 0.424 290 Y N 0.480 120.857 120.300 0.127 0.000 2.263 290 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 290 Y C 1.990 177.987 175.900 0.161 0.000 1.130 290 Y CA 0.609 58.803 58.100 0.157 0.000 1.179 290 Y CB -0.338 38.198 38.460 0.128 0.000 0.998 290 Y HN 0.032 nan 8.280 nan 0.000 0.532 291 L N -1.088 120.283 121.223 0.248 0.000 2.046 291 L HA -0.258 4.082 4.340 0.000 0.000 0.208 291 L C 2.428 179.376 176.870 0.131 0.000 1.077 291 L CA 1.319 56.295 54.840 0.226 0.000 0.747 291 L CB -0.707 41.436 42.059 0.139 0.000 0.896 291 L HN 0.349 nan 8.230 nan 0.000 0.432 292 H N -0.598 118.564 119.070 0.154 0.000 2.353 292 H HA -0.201 4.355 4.556 0.000 0.000 0.300 292 H C 1.864 177.220 175.328 0.047 0.000 1.090 292 H CA 1.965 58.058 56.048 0.075 0.000 1.327 292 H CB -0.240 29.558 29.762 0.061 0.000 1.383 292 H HN 0.414 nan 8.280 nan 0.000 0.508 293 D N -0.075 120.445 120.400 0.200 0.000 2.117 293 D HA -0.174 4.466 4.640 0.000 0.000 0.197 293 D C 2.094 178.487 176.300 0.154 0.000 0.987 293 D CA 0.680 54.782 54.000 0.169 0.000 0.829 293 D CB -0.230 40.663 40.800 0.154 0.000 0.961 293 D HN 0.135 nan 8.370 nan 0.000 0.460 294 F N 0.325 120.208 119.950 -0.112 0.000 2.134 294 F HA -0.100 4.427 4.527 0.000 0.000 0.299 294 F C 1.830 177.473 175.800 -0.262 0.000 1.097 294 F CA 0.806 58.526 58.000 -0.466 0.000 1.264 294 F CB -0.370 38.282 39.000 -0.581 0.000 1.001 294 F HN 0.038 nan 8.300 nan 0.000 0.479 295 L N 0.811 121.860 121.223 -0.290 0.000 2.046 295 L HA -0.186 4.155 4.340 0.000 0.000 0.208 295 L C 2.255 178.997 176.870 -0.214 0.000 1.077 295 L CA 1.791 56.411 54.840 -0.368 0.000 0.747 295 L CB -1.125 40.818 42.059 -0.193 0.000 0.896 295 L HN 0.120 nan 8.230 nan 0.000 0.432 296 K N -2.202 118.154 120.400 -0.074 0.000 2.211 296 K HA -0.223 4.098 4.320 0.000 0.000 0.203 296 K C 2.046 178.628 176.600 -0.031 0.000 1.050 296 K CA 1.315 57.588 56.287 -0.024 0.000 0.945 296 K CB -0.322 32.205 32.500 0.045 0.000 0.732 296 K HN 0.259 nan 8.250 nan 0.000 0.451 297 Y N 1.607 121.794 120.300 -0.189 0.000 2.163 297 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 297 Y C 1.675 177.406 175.900 -0.281 0.000 1.136 297 Y CA 1.273 59.251 58.100 -0.203 0.000 1.147 297 Y CB -0.189 38.155 38.460 -0.194 0.000 0.987 297 Y HN -0.106 nan 8.280 nan 0.000 0.509 298 L N -0.122 120.853 121.223 -0.414 0.000 2.017 298 L HA -0.241 4.099 4.340 0.000 0.000 0.208 298 L C 2.828 179.595 176.870 -0.170 0.000 1.073 298 L CA 1.247 55.882 54.840 -0.342 0.000 0.745 298 L CB -1.187 40.721 42.059 -0.252 0.000 0.894 298 L HN 0.357 nan 8.230 nan 0.000 0.432 299 A N 0.401 123.124 122.820 -0.161 0.000 1.873 299 A HA -0.264 4.056 4.320 0.000 0.000 0.218 299 A C 2.321 179.837 177.584 -0.114 0.000 1.193 299 A CA 2.048 54.021 52.037 -0.107 0.000 0.629 299 A CB -0.481 18.464 19.000 -0.091 0.000 0.826 299 A HN 0.342 nan 8.150 nan 0.000 0.447 300 K N -0.333 119.974 120.400 -0.156 0.000 2.103 300 K HA -0.109 4.211 4.320 0.000 0.000 0.207 300 K C 0.548 177.027 176.600 -0.202 0.000 1.048 300 K CA 1.381 57.572 56.287 -0.159 0.000 0.930 300 K CB -0.189 32.212 32.500 -0.167 0.000 0.716 300 K HN 0.433 nan 8.250 nan 0.000 0.444 301 N N 0.603 119.118 118.700 -0.307 0.000 2.279 301 N HA 0.007 4.747 4.740 0.000 0.000 0.226 301 N C 1.018 176.407 175.510 -0.202 0.000 1.126 301 N CA 0.230 53.095 53.050 -0.308 0.000 0.846 301 N CB 0.774 38.955 38.487 -0.510 0.000 1.050 301 N HN 0.159 nan 8.380 nan 0.000 0.502 302 S N 0.768 116.425 115.700 -0.072 0.000 2.374 302 S HA -0.230 4.240 4.470 0.000 0.000 0.227 302 S C 2.226 176.813 174.600 -0.021 0.000 1.037 302 S CA 1.126 59.382 58.200 0.093 0.000 1.024 302 S CB -0.325 62.924 63.200 0.082 0.000 0.861 302 S HN 0.308 nan 8.310 nan 0.000 0.456 303 A N 1.735 124.518 122.820 -0.061 0.000 1.884 303 A HA -0.155 4.165 4.320 0.000 0.000 0.219 303 A C 2.479 179.996 177.584 -0.113 0.000 1.197 303 A CA 2.538 54.534 52.037 -0.070 0.000 0.637 303 A CB -1.735 17.227 19.000 -0.064 0.000 0.827 303 A HN 0.607 nan 8.150 nan 0.000 0.450 304 T N -0.530 113.931 114.554 -0.155 0.000 3.043 304 T HA 0.189 4.539 4.350 0.000 0.000 0.263 304 T C 1.668 176.209 174.700 -0.266 0.000 1.094 304 T CA 0.998 62.992 62.100 -0.177 0.000 1.127 304 T CB -0.141 68.629 68.868 -0.164 0.000 0.905 304 T HN 0.343 nan 8.240 nan 0.000 0.490 305 L N -0.832 120.140 121.223 -0.418 0.000 2.221 305 L HA 0.307 4.647 4.340 0.000 0.000 0.202 305 L C -0.165 176.112 176.870 -0.988 0.000 1.074 305 L CA 0.595 54.980 54.840 -0.759 0.000 0.795 305 L CB 0.079 41.460 42.059 -1.130 0.000 0.960 305 L HN 0.177 nan 8.230 nan 0.000 0.458 306 F N -0.367 119.295 119.950 -0.481 0.000 2.402 306 F HA 0.515 5.042 4.527 0.000 0.000 0.355 306 F C 0.169 175.448 175.800 -0.867 0.000 1.123 306 F CA -0.500 56.900 58.000 -1.000 0.000 1.021 306 F CB 1.633 39.555 39.000 -1.797 0.000 1.160 306 F HN -0.273 nan 8.300 nan 0.000 0.451 307 S N 1.277 116.741 115.700 -0.394 0.000 2.535 307 S HA 0.631 5.101 4.470 0.000 0.000 0.272 307 S C 0.379 175.201 174.600 0.371 0.000 1.149 307 S CA -0.108 58.091 58.200 -0.002 0.000 0.888 307 S CB 1.479 64.681 63.200 0.003 0.000 1.110 307 S HN 0.749 nan 8.310 nan 0.000 0.463 308 A N 2.594 125.647 122.820 0.388 0.000 2.178 308 A HA 0.021 4.341 4.320 0.000 0.000 0.218 308 A C 2.130 179.902 177.584 0.313 0.000 1.157 308 A CA 1.891 54.128 52.037 0.333 0.000 0.689 308 A CB -1.001 18.094 19.000 0.158 0.000 0.787 308 A HN 1.489 nan 8.150 nan 0.000 0.465 309 S N 0.073 115.896 115.700 0.204 0.000 2.442 309 S HA -0.138 4.332 4.470 0.000 0.000 0.236 309 S C 0.856 175.493 174.600 0.062 0.000 1.007 309 S CA 1.278 59.538 58.200 0.100 0.000 0.965 309 S CB -0.316 62.903 63.200 0.030 0.000 0.773 309 S HN 0.545 nan 8.310 nan 0.000 0.504 310 D N 0.066 120.540 120.400 0.123 0.000 2.328 310 D HA 0.199 4.839 4.640 0.000 0.000 0.221 310 D C -0.741 175.370 176.300 -0.315 0.000 1.072 310 D CA 0.236 54.120 54.000 -0.194 0.000 0.850 310 D CB 0.032 40.648 40.800 -0.307 0.000 0.922 310 D HN 0.454 nan 8.370 nan 0.000 0.516 311 Y N 1.082 121.372 120.300 -0.017 0.000 2.446 311 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 311 Y C 0.576 176.513 175.900 0.061 0.000 1.055 311 Y CA -1.168 56.975 58.100 0.072 0.000 1.101 311 Y CB 1.430 40.005 38.460 0.191 0.000 1.221 311 Y HN -0.165 nan 8.280 nan 0.000 0.460 312 E N -0.025 120.300 120.200 0.209 0.000 2.340 312 E HA 0.636 4.986 4.350 0.000 0.000 0.273 312 E C -1.723 174.953 176.600 0.126 0.000 0.891 312 E CA -1.140 55.344 56.400 0.141 0.000 0.757 312 E CB 1.938 31.704 29.700 0.110 0.000 1.231 312 E HN 0.281 nan 8.360 nan 0.000 0.439 313 V N 1.396 121.374 119.914 0.107 0.000 2.763 313 V HA 0.268 4.388 4.120 0.000 0.000 0.306 313 V C 0.630 176.781 176.094 0.095 0.000 1.059 313 V CA 0.276 62.642 62.300 0.111 0.000 1.138 313 V CB 0.690 32.570 31.823 0.095 0.000 0.940 313 V HN 0.823 nan 8.190 nan 0.000 0.489 314 A N 6.754 129.655 122.820 0.136 0.000 2.354 314 A HA 0.629 4.949 4.320 0.000 0.000 0.269 314 A C -2.178 175.516 177.584 0.183 0.000 1.109 314 A CA -1.409 50.658 52.037 0.050 0.000 0.800 314 A CB -0.108 18.887 19.000 -0.008 0.000 1.045 314 A HN 0.743 nan 8.150 nan 0.000 0.489 315 P HA 0.159 nan 4.420 nan 0.000 0.269 315 P C -2.067 175.436 177.300 0.337 0.000 1.209 315 P CA -0.946 62.267 63.100 0.187 0.000 0.776 315 P CB 0.164 31.943 31.700 0.132 0.000 0.876 316 P HA -0.147 nan 4.420 nan 0.000 0.225 316 P C 0.757 178.219 177.300 0.270 0.000 1.148 316 P CA 1.276 64.537 63.100 0.267 0.000 0.779 316 P CB 0.131 31.898 31.700 0.112 0.000 0.780 317 E N -1.864 118.462 120.200 0.211 0.000 2.076 317 E HA -0.163 4.187 4.350 0.000 0.000 0.190 317 E C 1.768 178.458 176.600 0.149 0.000 0.979 317 E CA 0.763 57.250 56.400 0.146 0.000 0.807 317 E CB -1.331 28.428 29.700 0.099 0.000 0.761 317 E HN 0.265 nan 8.360 nan 0.000 0.454 318 Y N 1.964 122.287 120.300 0.039 0.000 2.181 318 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 318 Y C 1.041 176.881 175.900 -0.101 0.000 1.179 318 Y CA 1.598 59.649 58.100 -0.082 0.000 1.179 318 Y CB -0.107 38.246 38.460 -0.178 0.000 0.973 318 Y HN 0.099 nan 8.280 nan 0.000 0.519 319 H N 0.000 119.147 119.070 0.128 0.000 2.539 319 H HA 0.000 4.556 4.556 0.000 0.000 0.296 319 H CA 0.000 56.105 56.048 0.094 0.000 1.023 319 H CB 0.000 29.870 29.762 0.180 0.000 1.292 319 H HN 0.000 nan 8.280 nan 0.000 0.496