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 3d1n_1_K DATA FIRST_RESID 143 DATA SEQUENCE NXEEIREFAK NFKIRRLSLG LTQTQVGQAX TATEGPAYSQ SAISRFEKLD DATA SEQUENCE ITPKSAQKLK PVLEKWLNEA ELRNQEGQQN LXEFVGGEPS KKRKRRTSFT DATA SEQUENCE PQAIEALNAY FEKNPLPTGQ EITEXAKELN YDREVVRVWF SNRRQTLKNT 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 143 N HA 0.000 nan 4.740 nan 0.000 0.220 143 N C 0.000 175.504 175.510 -0.010 0.000 1.280 143 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 143 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 146 E N 0.736 120.957 120.200 0.035 0.000 2.219 146 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 146 E C 1.698 178.337 176.600 0.064 0.000 0.998 146 E CA 1.749 58.176 56.400 0.045 0.000 0.818 146 E CB 0.148 29.859 29.700 0.019 0.000 0.741 146 E HN 0.551 nan 8.360 nan 0.000 0.477 147 I N -3.370 117.226 120.570 0.044 0.000 4.288 147 I HA 0.196 4.366 4.170 -0.000 0.000 0.331 147 I C 2.140 178.289 176.117 0.054 0.000 1.322 147 I CA -0.188 61.142 61.300 0.050 0.000 1.149 147 I CB 0.112 38.093 38.000 -0.032 0.000 1.112 147 I HN -0.179 nan 8.210 nan 0.000 0.403 148 R N 1.524 122.046 120.500 0.038 0.000 2.161 148 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 148 R C 1.922 178.260 176.300 0.065 0.000 1.055 148 R CA 1.148 57.261 56.100 0.021 0.000 0.996 148 R CB 0.198 30.501 30.300 0.005 0.000 0.901 148 R HN 0.269 nan 8.270 nan 0.000 0.456 149 E N -0.388 119.873 120.200 0.102 0.000 2.216 149 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 149 E C 1.233 177.934 176.600 0.168 0.000 0.973 149 E CA 0.515 56.980 56.400 0.109 0.000 0.851 149 E CB -0.197 29.559 29.700 0.093 0.000 0.804 149 E HN 0.328 nan 8.360 nan 0.000 0.477 150 F N 0.423 120.428 119.950 0.091 0.000 2.293 150 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 150 F C 1.730 177.670 175.800 0.234 0.000 1.086 150 F CA 1.089 59.185 58.000 0.161 0.000 1.375 150 F CB -0.187 38.910 39.000 0.162 0.000 1.045 150 F HN 0.104 nan 8.300 nan 0.000 0.516 151 A N 0.864 123.861 122.820 0.295 0.000 1.827 151 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 151 A C 2.156 179.829 177.584 0.149 0.000 1.212 151 A CA 1.920 54.073 52.037 0.194 0.000 0.624 151 A CB -0.915 18.102 19.000 0.029 0.000 0.853 151 A HN 0.264 nan 8.150 nan 0.000 0.450 152 K N 0.667 121.120 120.400 0.089 0.000 2.032 152 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 152 K C 1.787 178.410 176.600 0.039 0.000 1.054 152 K CA 2.151 58.474 56.287 0.059 0.000 0.941 152 K CB -0.809 31.715 32.500 0.040 0.000 0.720 152 K HN 0.651 nan 8.250 nan 0.000 0.449 153 N N -0.757 117.951 118.700 0.014 0.000 2.188 153 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 153 N C 1.791 177.243 175.510 -0.098 0.000 1.018 153 N CA 0.968 53.993 53.050 -0.040 0.000 0.858 153 N CB -0.208 38.256 38.487 -0.038 0.000 0.989 153 N HN 0.123 nan 8.380 nan 0.000 0.426 154 F N 2.964 122.731 119.950 -0.304 0.000 2.095 154 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 154 F C 2.540 178.253 175.800 -0.145 0.000 1.104 154 F CA 1.604 59.393 58.000 -0.352 0.000 1.232 154 F CB -0.199 38.518 39.000 -0.472 0.000 0.987 154 F HN -0.113 nan 8.300 nan 0.000 0.475 155 K N 0.929 121.376 120.400 0.077 0.000 2.001 155 K HA -0.227 4.093 4.320 -0.000 0.000 0.214 155 K C 2.004 178.527 176.600 -0.127 0.000 1.050 155 K CA 2.728 59.022 56.287 0.012 0.000 0.934 155 K CB -0.635 31.922 32.500 0.095 0.000 0.718 155 K HN 0.487 nan 8.250 nan 0.000 0.443 156 I N 0.483 120.995 120.570 -0.096 0.000 2.394 156 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 156 I C 2.477 178.506 176.117 -0.146 0.000 1.136 156 I CA 1.045 62.287 61.300 -0.097 0.000 1.425 156 I CB -0.387 37.577 38.000 -0.061 0.000 1.079 156 I HN 0.192 nan 8.210 nan 0.000 0.425 157 R N 0.418 120.790 120.500 -0.213 0.000 2.115 157 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 157 R C 2.496 178.626 176.300 -0.283 0.000 1.111 157 R CA 0.838 56.794 56.100 -0.240 0.000 0.976 157 R CB -0.272 29.858 30.300 -0.283 0.000 0.870 157 R HN 0.298 nan 8.270 nan 0.000 0.445 158 R N 1.004 121.273 120.500 -0.385 0.000 2.093 158 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 158 R C 2.144 178.338 176.300 -0.177 0.000 1.101 158 R CA 0.899 56.793 56.100 -0.343 0.000 0.979 158 R CB -0.107 29.906 30.300 -0.478 0.000 0.877 158 R HN 0.213 nan 8.270 nan 0.000 0.441 159 L N 0.234 121.371 121.223 -0.145 0.000 2.005 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 159 L C 1.668 178.490 176.870 -0.081 0.000 1.072 159 L CA 1.233 56.022 54.840 -0.086 0.000 0.744 159 L CB -0.373 41.647 42.059 -0.065 0.000 0.895 159 L HN 0.032 nan 8.230 nan 0.000 0.433 160 S N 0.108 115.752 115.700 -0.093 0.000 3.009 160 S HA 0.140 4.610 4.470 -0.000 0.000 0.243 160 S C 0.871 175.416 174.600 -0.091 0.000 1.012 160 S CA 0.309 58.461 58.200 -0.081 0.000 1.113 160 S CB -0.239 62.914 63.200 -0.078 0.000 0.827 160 S HN 0.229 nan 8.310 nan 0.000 0.495 161 L N 0.022 121.189 121.223 -0.094 0.000 3.521 161 L HA 0.303 4.643 4.340 -0.000 0.000 0.323 161 L C 0.882 177.714 176.870 -0.064 0.000 1.268 161 L CA -0.127 54.659 54.840 -0.090 0.000 1.064 161 L CB 0.402 42.387 42.059 -0.122 0.000 1.455 161 L HN 0.363 nan 8.230 nan 0.000 0.622 162 G N 1.661 110.429 108.800 -0.053 0.000 2.370 162 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.293 162 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.293 162 G C -0.413 174.473 174.900 -0.022 0.000 0.992 162 G CA 0.434 45.514 45.100 -0.033 0.000 1.247 162 G HN 0.229 nan 8.290 nan 0.000 0.505 163 L N 0.565 121.772 121.223 -0.027 0.000 2.408 163 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 163 L C 0.895 177.765 176.870 0.000 0.000 0.986 163 L CA -0.754 54.083 54.840 -0.005 0.000 0.820 163 L CB 2.344 44.400 42.059 -0.004 0.000 1.303 163 L HN 0.420 nan 8.230 nan 0.000 0.411 164 T N -1.482 113.084 114.554 0.021 0.000 2.910 164 T HA 0.189 4.539 4.350 -0.000 0.000 0.293 164 T C 0.795 175.516 174.700 0.036 0.000 1.015 164 T CA -0.599 61.516 62.100 0.025 0.000 1.094 164 T CB 1.493 70.377 68.868 0.028 0.000 0.968 164 T HN 0.642 nan 8.240 nan 0.000 0.521 165 Q N 0.837 120.664 119.800 0.045 0.000 2.152 165 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 165 Q C 2.316 178.342 176.000 0.044 0.000 0.985 165 Q CA 1.953 57.794 55.803 0.064 0.000 0.863 165 Q CB -0.485 28.298 28.738 0.076 0.000 0.904 165 Q HN 0.909 nan 8.270 nan 0.000 0.422 166 T N -0.784 113.792 114.554 0.038 0.000 3.160 166 T HA -0.063 4.287 4.350 -0.000 0.000 0.257 166 T C 1.460 176.179 174.700 0.031 0.000 1.147 166 T CA 0.705 62.824 62.100 0.032 0.000 1.064 166 T CB 0.141 69.027 68.868 0.030 0.000 0.949 166 T HN 0.252 nan 8.240 nan 0.000 0.526 167 Q N -0.302 119.521 119.800 0.039 0.000 2.178 167 Q HA 0.069 4.409 4.340 -0.000 0.000 0.195 167 Q C 2.410 178.432 176.000 0.037 0.000 0.960 167 Q CA 0.920 56.758 55.803 0.058 0.000 0.843 167 Q CB 0.015 28.803 28.738 0.084 0.000 0.927 167 Q HN 0.375 nan 8.270 nan 0.000 0.487 168 V N 0.903 120.823 119.914 0.010 0.000 2.225 168 V HA -0.353 3.767 4.120 -0.000 0.000 0.252 168 V C 2.218 178.126 176.094 -0.310 0.000 1.055 168 V CA 2.293 64.501 62.300 -0.153 0.000 1.032 168 V CB -1.514 30.285 31.823 -0.041 0.000 0.655 168 V HN 0.628 nan 8.190 nan 0.000 0.458 169 G N -1.088 107.617 108.800 -0.159 0.000 2.469 169 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 169 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 169 G C 1.558 176.417 174.900 -0.068 0.000 1.136 169 G CA 1.028 46.063 45.100 -0.108 0.000 0.759 169 G HN 0.564 nan 8.290 nan 0.000 0.562 170 Q N 1.055 120.836 119.800 -0.032 0.000 2.124 170 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 170 Q C 1.583 177.594 176.000 0.018 0.000 0.977 170 Q CA 1.142 56.950 55.803 0.008 0.000 0.850 170 Q CB -0.385 28.370 28.738 0.029 0.000 0.901 170 Q HN 0.395 nan 8.270 nan 0.000 0.429 174 A N 2.647 125.549 122.820 0.136 0.000 1.881 174 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 174 A C 1.847 179.467 177.584 0.061 0.000 1.215 174 A CA 2.874 54.969 52.037 0.097 0.000 0.648 174 A CB -1.084 17.976 19.000 0.100 0.000 0.832 174 A HN 0.925 nan 8.150 nan 0.000 0.455 175 T N 0.276 114.859 114.554 0.049 0.000 3.105 175 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 175 T C 0.565 175.285 174.700 0.035 0.000 1.047 175 T CA 0.512 62.641 62.100 0.049 0.000 0.944 175 T CB -0.094 68.797 68.868 0.039 0.000 1.016 175 T HN 0.834 nan 8.240 nan 0.000 0.544 176 E N 1.968 122.188 120.200 0.032 0.000 2.545 176 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 176 E C 0.648 177.260 176.600 0.021 0.000 1.508 176 E CA -0.605 55.808 56.400 0.022 0.000 1.774 176 E CB -0.816 28.895 29.700 0.019 0.000 1.460 176 E HN 0.239 nan 8.360 nan 0.000 0.449 177 G N 2.136 110.948 108.800 0.021 0.000 3.137 177 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 177 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 177 G C -2.811 172.114 174.900 0.041 0.000 0.988 177 G CA -0.793 44.312 45.100 0.009 0.000 0.789 177 G HN 0.307 nan 8.290 nan 0.000 0.544 178 P HA 0.641 nan 4.420 nan 0.000 0.288 178 P C 0.269 177.530 177.300 -0.065 0.000 1.267 178 P CA 0.153 63.209 63.100 -0.073 0.000 0.815 178 P CB 1.418 32.998 31.700 -0.200 0.000 0.989 179 A N 2.597 125.334 122.820 -0.139 0.000 2.366 179 A HA 0.443 4.763 4.320 -0.000 0.000 0.249 179 A C -1.011 176.410 177.584 -0.271 0.000 1.084 179 A CA 0.088 52.082 52.037 -0.070 0.000 0.794 179 A CB -0.197 18.769 19.000 -0.058 0.000 1.034 179 A HN 0.517 nan 8.150 nan 0.000 0.491 180 Y N 0.725 120.983 120.300 -0.071 0.000 2.349 180 Y HA 0.390 4.940 4.550 -0.000 0.000 0.324 180 Y C 0.753 176.609 175.900 -0.073 0.000 1.005 180 Y CA -0.244 57.803 58.100 -0.088 0.000 1.240 180 Y CB 1.709 40.081 38.460 -0.147 0.000 1.117 180 Y HN 0.811 nan 8.280 nan 0.000 0.463 181 S N 1.692 117.412 115.700 0.032 0.000 2.669 181 S HA 0.096 4.566 4.470 -0.000 0.000 0.270 181 S C 1.226 175.848 174.600 0.037 0.000 1.225 181 S CA -0.552 57.662 58.200 0.024 0.000 0.991 181 S CB 1.583 64.784 63.200 0.001 0.000 0.987 181 S HN 0.785 nan 8.310 nan 0.000 0.552 182 Q N 0.899 120.718 119.800 0.031 0.000 2.061 182 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 182 Q C 2.113 178.142 176.000 0.047 0.000 0.984 182 Q CA 2.256 58.082 55.803 0.038 0.000 0.846 182 Q CB -0.857 27.901 28.738 0.034 0.000 0.902 182 Q HN 0.831 nan 8.270 nan 0.000 0.421 183 S N -0.064 115.658 115.700 0.037 0.000 2.374 183 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 183 S C 1.945 176.578 174.600 0.054 0.000 1.037 183 S CA 1.514 59.738 58.200 0.039 0.000 1.024 183 S CB -0.403 62.812 63.200 0.024 0.000 0.861 183 S HN 0.554 nan 8.310 nan 0.000 0.456 184 A N 2.658 125.509 122.820 0.050 0.000 1.859 184 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 184 A C 2.069 179.724 177.584 0.118 0.000 1.209 184 A CA 1.991 54.072 52.037 0.074 0.000 0.639 184 A CB -1.088 17.947 19.000 0.059 0.000 0.835 184 A HN 0.585 nan 8.150 nan 0.000 0.450 185 I N -0.013 120.611 120.570 0.092 0.000 2.113 185 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 185 I C 2.746 178.964 176.117 0.169 0.000 1.064 185 I CA 2.092 63.453 61.300 0.103 0.000 1.320 185 I CB -1.845 36.211 38.000 0.093 0.000 1.028 185 I HN 0.477 nan 8.210 nan 0.000 0.406 186 S N 1.198 116.974 115.700 0.126 0.000 2.365 186 S HA -0.226 4.244 4.470 -0.000 0.000 0.221 186 S C 2.236 176.909 174.600 0.123 0.000 1.037 186 S CA 1.538 59.807 58.200 0.115 0.000 1.060 186 S CB -0.131 63.115 63.200 0.076 0.000 0.974 186 S HN 0.325 nan 8.310 nan 0.000 0.427 187 R N -0.107 120.456 120.500 0.105 0.000 2.113 187 R HA -0.143 4.197 4.340 -0.000 0.000 0.244 187 R C 2.089 178.448 176.300 0.098 0.000 1.142 187 R CA 1.751 57.900 56.100 0.082 0.000 0.953 187 R CB -1.521 28.819 30.300 0.068 0.000 0.860 187 R HN 0.590 nan 8.270 nan 0.000 0.438 188 F N 2.297 122.251 119.950 0.008 0.000 2.025 188 F HA -0.252 4.275 4.527 0.000 0.000 0.297 188 F C 2.387 178.195 175.800 0.013 0.000 1.132 188 F CA 1.851 59.848 58.000 -0.005 0.000 1.191 188 F CB -0.280 38.690 39.000 -0.050 0.000 0.963 188 F HN 0.061 nan 8.300 nan 0.000 0.481 189 E N -0.108 120.297 120.200 0.341 0.000 2.065 189 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 189 E C 1.979 178.629 176.600 0.084 0.000 1.016 189 E CA 1.574 58.127 56.400 0.254 0.000 0.818 189 E CB -0.281 29.574 29.700 0.258 0.000 0.749 189 E HN 0.289 nan 8.360 nan 0.000 0.453 190 K N 0.171 120.608 120.400 0.061 0.000 2.555 190 K HA 0.014 4.334 4.320 -0.000 0.000 0.193 190 K C 0.405 176.991 176.600 -0.024 0.000 1.032 190 K CA 0.180 56.480 56.287 0.022 0.000 1.004 190 K CB -0.084 32.433 32.500 0.029 0.000 0.804 190 K HN 0.225 nan 8.250 nan 0.000 0.496 191 L N 1.664 122.840 121.223 -0.079 0.000 3.550 191 L HA -0.189 4.151 4.340 -0.000 0.000 0.523 191 L C -0.180 176.642 176.870 -0.080 0.000 1.312 191 L CA 0.198 54.959 54.840 -0.132 0.000 0.864 191 L CB -1.173 40.820 42.059 -0.110 0.000 1.592 191 L HN 0.151 nan 8.230 nan 0.000 0.859 192 D N 2.397 122.764 120.400 -0.056 0.000 2.683 192 D HA 0.521 5.161 4.640 -0.000 0.000 0.309 192 D C -0.138 176.146 176.300 -0.026 0.000 1.238 192 D CA -0.103 53.879 54.000 -0.030 0.000 0.936 192 D CB 0.256 41.052 40.800 -0.006 0.000 1.001 192 D HN 0.498 nan 8.370 nan 0.000 0.505 193 I N -2.524 118.018 120.570 -0.048 0.000 3.004 193 I HA 0.411 4.581 4.170 -0.000 0.000 0.305 193 I C -0.306 175.786 176.117 -0.042 0.000 1.312 193 I CA -0.981 60.298 61.300 -0.033 0.000 0.992 193 I CB 1.703 39.690 38.000 -0.023 0.000 1.282 193 I HN -0.255 nan 8.210 nan 0.000 0.449 194 T N 2.387 116.924 114.554 -0.027 0.000 2.928 194 T HA 0.138 4.488 4.350 -0.000 0.000 0.305 194 T C -1.912 172.767 174.700 -0.035 0.000 1.035 194 T CA -0.694 61.390 62.100 -0.027 0.000 1.145 194 T CB 0.348 69.206 68.868 -0.017 0.000 0.963 194 T HN 0.510 nan 8.240 nan 0.000 0.545 195 P HA -0.142 nan 4.420 nan 0.000 0.217 195 P C 1.758 179.041 177.300 -0.028 0.000 1.148 195 P CA 1.599 64.674 63.100 -0.042 0.000 0.834 195 P CB -0.082 31.598 31.700 -0.034 0.000 0.783 196 K N -0.199 120.189 120.400 -0.019 0.000 2.148 196 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 196 K C 2.078 178.676 176.600 -0.003 0.000 1.050 196 K CA 2.117 58.398 56.287 -0.011 0.000 0.942 196 K CB -1.680 30.814 32.500 -0.009 0.000 0.724 196 K HN 0.438 nan 8.250 nan 0.000 0.446 197 S N -0.798 114.901 115.700 -0.001 0.000 2.503 197 S HA 0.408 4.878 4.470 -0.000 0.000 0.215 197 S C 2.451 177.076 174.600 0.042 0.000 1.003 197 S CA 0.533 58.744 58.200 0.018 0.000 0.910 197 S CB 0.342 63.551 63.200 0.015 0.000 0.790 197 S HN 0.651 nan 8.310 nan 0.000 0.514 198 A N 2.016 124.840 122.820 0.006 0.000 1.851 198 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 198 A C 2.584 180.190 177.584 0.037 0.000 1.195 198 A CA 2.351 54.378 52.037 -0.017 0.000 0.622 198 A CB -1.746 17.182 19.000 -0.120 0.000 0.831 198 A HN 0.737 nan 8.150 nan 0.000 0.444 199 Q N -1.329 118.471 119.800 -0.000 0.000 2.234 199 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 199 Q C 2.240 178.245 176.000 0.009 0.000 0.980 199 Q CA 3.205 59.004 55.803 -0.006 0.000 0.869 199 Q CB -1.410 27.319 28.738 -0.015 0.000 0.912 199 Q HN 0.957 nan 8.270 nan 0.000 0.436 200 K N -0.319 120.100 120.400 0.030 0.000 2.062 200 K HA 0.374 4.694 4.320 -0.000 0.000 0.205 200 K C 2.580 179.213 176.600 0.056 0.000 1.051 200 K CA 1.992 58.300 56.287 0.035 0.000 0.941 200 K CB -1.540 30.981 32.500 0.034 0.000 0.719 200 K HN 1.129 nan 8.250 nan 0.000 0.440 201 L N 1.216 122.506 121.223 0.112 0.000 2.072 201 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 201 L C 2.614 179.494 176.870 0.017 0.000 1.079 201 L CA 2.483 57.395 54.840 0.120 0.000 0.752 201 L CB -1.283 40.920 42.059 0.241 0.000 0.906 201 L HN 0.501 nan 8.230 nan 0.000 0.436 202 K N -0.058 120.404 120.400 0.103 0.000 2.097 202 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 202 K C 0.423 176.819 176.600 -0.339 0.000 1.052 202 K CA 2.527 58.740 56.287 -0.123 0.000 0.932 202 K CB -1.338 31.071 32.500 -0.152 0.000 0.716 202 K HN 0.529 nan 8.250 nan 0.000 0.455 203 P HA -0.135 nan 4.420 nan 0.000 0.213 203 P C 1.588 178.847 177.300 -0.069 0.000 1.170 203 P CA 0.939 63.964 63.100 -0.124 0.000 0.893 203 P CB -0.132 31.534 31.700 -0.058 0.000 0.784 204 V N -0.594 119.289 119.914 -0.052 0.000 2.688 204 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 204 V C 2.005 178.069 176.094 -0.051 0.000 1.084 204 V CA 1.472 63.748 62.300 -0.040 0.000 1.103 204 V CB -1.212 30.576 31.823 -0.059 0.000 0.688 204 V HN -0.021 nan 8.190 nan 0.000 0.480 205 L N -0.354 120.810 121.223 -0.099 0.000 1.961 205 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 205 L C 2.609 179.661 176.870 0.303 0.000 1.072 205 L CA 2.445 57.282 54.840 -0.005 0.000 0.749 205 L CB -0.780 41.189 42.059 -0.149 0.000 0.889 205 L HN 0.323 nan 8.230 nan 0.000 0.432 206 E N 0.427 120.824 120.200 0.328 0.000 2.147 206 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 206 E C 1.912 178.660 176.600 0.246 0.000 1.005 206 E CA 1.826 58.443 56.400 0.362 0.000 0.810 206 E CB -0.072 29.769 29.700 0.236 0.000 0.736 206 E HN 0.394 nan 8.360 nan 0.000 0.460 207 K N -0.885 119.627 120.400 0.187 0.000 2.668 207 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 207 K C 0.661 177.441 176.600 0.301 0.000 1.016 207 K CA 0.891 57.287 56.287 0.181 0.000 1.131 207 K CB -0.817 31.758 32.500 0.125 0.000 0.891 207 K HN 0.466 nan 8.250 nan 0.000 0.499 208 W N -2.258 119.112 121.300 0.117 0.000 4.886 208 W HA 0.133 4.793 4.660 0.000 0.000 0.170 208 W C 1.330 177.877 176.519 0.047 0.000 1.103 208 W CA 0.184 57.625 57.345 0.159 0.000 1.761 208 W CB 0.195 29.730 29.460 0.125 0.000 0.566 208 W HN 0.109 nan 8.180 nan 0.000 1.038 209 L N 2.072 123.543 121.223 0.413 0.000 1.970 209 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 209 L C 1.612 178.469 176.870 -0.023 0.000 1.071 209 L CA 2.767 57.729 54.840 0.204 0.000 0.751 209 L CB -1.336 40.922 42.059 0.331 0.000 0.889 209 L HN -0.045 nan 8.230 nan 0.000 0.432 210 N N 0.412 119.146 118.700 0.057 0.000 2.084 210 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 210 N C 1.961 177.421 175.510 -0.083 0.000 1.030 210 N CA 1.980 55.029 53.050 -0.002 0.000 0.849 210 N CB -0.929 37.596 38.487 0.063 0.000 1.012 210 N HN 0.659 nan 8.380 nan 0.000 0.423 211 E N 0.407 120.576 120.200 -0.052 0.000 2.219 211 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 211 E C 1.801 178.231 176.600 -0.283 0.000 0.998 211 E CA 1.652 58.028 56.400 -0.042 0.000 0.818 211 E CB -0.758 29.012 29.700 0.117 0.000 0.741 211 E HN 0.521 nan 8.360 nan 0.000 0.477 212 A N -0.616 121.714 122.820 -0.816 0.000 2.167 212 A HA 0.260 4.580 4.320 -0.000 0.000 0.208 212 A C 1.965 179.129 177.584 -0.701 0.000 1.198 212 A CA 0.838 51.970 52.037 -1.509 0.000 0.863 212 A CB 0.245 17.683 19.000 -2.603 0.000 0.904 212 A HN 0.419 nan 8.150 nan 0.000 0.484 213 E N -0.378 119.570 120.200 -0.421 0.000 2.077 213 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 213 E C 1.719 178.208 176.600 -0.187 0.000 0.989 213 E CA 0.982 57.230 56.400 -0.253 0.000 0.800 213 E CB -0.006 29.593 29.700 -0.167 0.000 0.746 213 E HN 0.437 nan 8.360 nan 0.000 0.452 214 L N 0.224 121.353 121.223 -0.158 0.000 2.185 214 L HA 0.021 4.361 4.340 -0.000 0.000 0.198 214 L C 2.334 179.152 176.870 -0.088 0.000 1.079 214 L CA 1.606 56.388 54.840 -0.097 0.000 0.780 214 L CB -0.884 41.140 42.059 -0.059 0.000 0.955 214 L HN -0.059 nan 8.230 nan 0.000 0.462 215 R N 0.531 120.985 120.500 -0.076 0.000 2.386 215 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 215 R C 1.050 177.363 176.300 0.022 0.000 1.119 215 R CA 1.118 57.224 56.100 0.009 0.000 1.158 215 R CB -2.241 28.127 30.300 0.113 0.000 1.057 215 R HN 0.766 nan 8.270 nan 0.000 0.489 216 N N -1.011 117.618 118.700 -0.118 0.000 2.559 216 N HA 0.009 4.749 4.740 -0.000 0.000 0.247 216 N C 0.732 176.190 175.510 -0.087 0.000 1.063 216 N CA -0.202 52.779 53.050 -0.115 0.000 0.876 216 N CB 0.265 nan 38.487 nan 0.000 1.608 216 N HN 0.352 nan 8.380 nan 0.000 0.467 217 Q N 1.499 121.233 119.800 -0.111 0.000 2.472 217 Q HA 0.341 4.681 4.340 -0.000 0.000 0.227 217 Q C -0.851 175.116 176.000 -0.054 0.000 1.156 217 Q CA 0.316 56.072 55.803 -0.079 0.000 0.924 217 Q CB 0.649 29.333 28.738 -0.090 0.000 1.354 217 Q HN 0.954 nan 8.270 nan 0.000 0.525 218 E N -0.149 120.029 120.200 -0.038 0.000 2.621 218 E HA 0.248 4.598 4.350 -0.000 0.000 0.091 218 E C 0.047 176.636 176.600 -0.018 0.000 0.774 218 E CA 0.036 56.420 56.400 -0.026 0.000 1.489 218 E CB -0.464 29.222 29.700 -0.024 0.000 0.930 218 E HN 0.417 nan 8.360 nan 0.000 0.393 219 G N 1.226 110.015 108.800 -0.019 0.000 2.243 219 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.231 219 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.231 219 G C 0.071 174.965 174.900 -0.010 0.000 2.559 219 G CA -0.156 44.937 45.100 -0.012 0.000 1.110 219 G HN 0.084 nan 8.290 nan 0.000 0.618 220 Q N -0.216 119.575 119.800 -0.014 0.000 2.437 220 Q HA -0.042 4.298 4.340 -0.000 0.000 0.210 220 Q C 2.649 178.647 176.000 -0.002 0.000 0.972 220 Q CA 2.285 58.079 55.803 -0.014 0.000 0.903 220 Q CB 0.031 28.758 28.738 -0.019 0.000 0.967 220 Q HN 0.983 nan 8.270 nan 0.000 0.486 221 Q N -0.735 119.066 119.800 0.001 0.000 2.437 221 Q HA -0.151 4.189 4.340 -0.000 0.000 0.210 221 Q C 1.278 177.286 176.000 0.013 0.000 0.972 221 Q CA 1.622 57.429 55.803 0.006 0.000 0.903 221 Q CB -1.310 27.430 28.738 0.004 0.000 0.967 221 Q HN 0.800 nan 8.270 nan 0.000 0.486 222 N N -0.310 118.398 118.700 0.013 0.000 2.454 222 N HA 0.286 5.026 4.740 -0.000 0.000 0.177 222 N C 1.255 176.793 175.510 0.047 0.000 1.049 222 N CA 0.411 53.475 53.050 0.024 0.000 0.887 222 N CB 0.039 nan 38.487 nan 0.000 1.095 222 N HN 0.560 nan 8.380 nan 0.000 0.446 226 F N 0.238 120.159 119.950 -0.048 0.000 2.234 226 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 226 F C 1.599 177.411 175.800 0.020 0.000 1.087 226 F CA 1.472 59.411 58.000 -0.100 0.000 1.340 226 F CB 0.418 39.268 39.000 -0.250 0.000 1.031 226 F HN -0.009 nan 8.300 nan 0.000 0.500 227 V N -0.356 119.750 119.914 0.320 0.000 2.426 227 V HA 0.180 4.300 4.120 -0.000 0.000 0.242 227 V C 1.512 177.726 176.094 0.201 0.000 1.036 227 V CA 0.838 63.338 62.300 0.332 0.000 1.044 227 V CB -1.068 30.910 31.823 0.258 0.000 0.688 227 V HN 0.551 nan 8.190 nan 0.000 0.462 228 G N -0.147 108.730 108.800 0.128 0.000 2.801 228 G HA2 0.187 4.147 3.960 -0.000 0.000 0.244 228 G HA3 0.187 4.147 3.960 -0.000 0.000 0.244 228 G C 0.785 175.731 174.900 0.077 0.000 1.385 228 G CA -0.252 44.897 45.100 0.082 0.000 0.894 228 G HN 1.861 nan 8.290 nan 0.000 0.562 229 G N -2.194 106.639 108.800 0.055 0.000 2.165 229 G HA2 0.465 4.425 3.960 -0.000 0.000 0.226 229 G HA3 0.465 4.425 3.960 -0.000 0.000 0.226 229 G C 1.138 176.062 174.900 0.040 0.000 1.035 229 G CA 1.382 46.511 45.100 0.047 0.000 0.744 229 G HN 3.086 nan 8.290 nan 0.000 0.501 230 E N -1.865 118.357 120.200 0.036 0.000 2.199 230 E HA -0.139 4.211 4.350 -0.000 0.000 0.208 230 E C -0.153 176.466 176.600 0.032 0.000 1.310 230 E CA 2.062 58.480 56.400 0.030 0.000 0.709 230 E CB -2.538 27.177 29.700 0.024 0.000 1.127 230 E HN 0.777 nan 8.360 nan 0.000 0.354 231 P HA 0.002 nan 4.420 nan 0.000 0.212 231 P C 0.783 178.102 177.300 0.032 0.000 1.179 231 P CA 0.873 63.997 63.100 0.040 0.000 0.898 231 P CB -0.265 31.466 31.700 0.052 0.000 0.775 232 S N 0.090 115.808 115.700 0.029 0.000 2.946 232 S HA 0.367 4.837 4.470 -0.000 0.000 0.349 232 S C 0.301 174.912 174.600 0.020 0.000 1.189 232 S CA 0.086 58.300 58.200 0.023 0.000 1.285 232 S CB -1.442 61.770 63.200 0.020 0.000 1.010 232 S HN 0.432 nan 8.310 nan 0.000 0.538 233 K N 0.419 120.830 120.400 0.019 0.000 2.435 233 K HA 0.840 5.160 4.320 -0.000 0.000 0.251 233 K C -0.323 176.286 176.600 0.015 0.000 0.954 233 K CA -0.612 55.685 56.287 0.017 0.000 0.820 233 K CB 0.558 33.069 32.500 0.018 0.000 1.292 233 K HN 0.948 nan 8.250 nan 0.000 0.436 234 K N 1.598 122.005 120.400 0.013 0.000 2.218 234 K HA 0.466 4.786 4.320 -0.000 0.000 0.276 234 K C 0.440 177.047 176.600 0.012 0.000 1.022 234 K CA -0.190 56.104 56.287 0.011 0.000 0.946 234 K CB 0.551 33.057 32.500 0.010 0.000 1.000 234 K HN 0.881 nan 8.250 nan 0.000 0.468 235 R N 1.630 122.136 120.500 0.010 0.000 2.678 235 R HA -0.052 4.288 4.340 -0.000 0.000 0.264 235 R C -0.285 176.022 176.300 0.010 0.000 0.995 235 R CA 0.307 56.413 56.100 0.009 0.000 1.098 235 R CB 0.317 30.621 30.300 0.006 0.000 0.949 235 R HN 0.717 nan 8.270 nan 0.000 0.422 236 K N 3.771 124.177 120.400 0.011 0.000 2.451 236 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 236 K C 0.091 176.697 176.600 0.010 0.000 1.020 236 K CA 0.183 56.478 56.287 0.013 0.000 1.008 236 K CB 0.509 33.017 32.500 0.014 0.000 0.917 236 K HN 0.474 nan 8.250 nan 0.000 0.478 237 R N 2.802 123.309 120.500 0.012 0.000 2.489 237 R HA -0.023 4.317 4.340 -0.000 0.000 0.287 237 R C 0.400 176.705 176.300 0.008 0.000 1.053 237 R CA 0.074 56.180 56.100 0.011 0.000 1.036 237 R CB 0.417 30.726 30.300 0.015 0.000 0.966 237 R HN 0.514 nan 8.270 nan 0.000 0.432 238 R N 2.624 123.126 120.500 0.003 0.000 2.402 238 R HA -0.034 4.306 4.340 -0.000 0.000 0.331 238 R C -0.123 176.175 176.300 -0.004 0.000 1.040 238 R CA 0.074 56.172 56.100 -0.003 0.000 0.980 238 R CB 0.133 30.430 30.300 -0.005 0.000 0.967 238 R HN 0.613 nan 8.270 nan 0.000 0.440 239 T N 1.286 115.832 114.554 -0.014 0.000 2.934 239 T HA 0.070 4.420 4.350 -0.000 0.000 0.306 239 T C 0.013 174.692 174.700 -0.035 0.000 1.042 239 T CA -0.465 61.619 62.100 -0.027 0.000 1.145 239 T CB 1.120 69.941 68.868 -0.079 0.000 0.982 239 T HN 0.414 nan 8.240 nan 0.000 0.544 240 S N 1.443 117.135 115.700 -0.013 0.000 2.474 240 S HA 0.599 5.069 4.470 -0.000 0.000 0.321 240 S C 0.084 174.684 174.600 0.000 0.000 1.080 240 S CA -0.844 57.353 58.200 -0.005 0.000 1.106 240 S CB 0.510 63.720 63.200 0.017 0.000 0.984 240 S HN 0.809 nan 8.310 nan 0.000 0.464 241 F N 1.673 121.598 119.950 -0.042 0.000 2.396 241 F HA 0.628 5.155 4.527 -0.000 0.000 0.343 241 F C 1.111 176.949 175.800 0.063 0.000 1.104 241 F CA -1.343 56.637 58.000 -0.032 0.000 1.161 241 F CB -0.388 38.508 39.000 -0.173 0.000 1.146 241 F HN 0.661 nan 8.300 nan 0.000 0.522 242 T N 1.890 116.535 114.554 0.150 0.000 2.940 242 T HA 0.257 4.607 4.350 -0.000 0.000 0.309 242 T C -1.827 172.905 174.700 0.053 0.000 1.056 242 T CA -0.744 61.410 62.100 0.090 0.000 1.137 242 T CB 0.902 69.822 68.868 0.085 0.000 0.976 242 T HN 0.405 nan 8.240 nan 0.000 0.547 243 P HA -0.034 nan 4.420 nan 0.000 0.220 243 P C 2.153 179.459 177.300 0.010 0.000 1.148 243 P CA 1.634 64.745 63.100 0.018 0.000 0.803 243 P CB -0.269 31.441 31.700 0.017 0.000 0.782 244 Q N 0.269 120.076 119.800 0.012 0.000 2.045 244 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 244 Q C 2.305 178.302 176.000 -0.004 0.000 0.991 244 Q CA 2.465 58.270 55.803 0.003 0.000 0.851 244 Q CB -2.074 26.665 28.738 0.000 0.000 0.911 244 Q HN 0.330 nan 8.270 nan 0.000 0.418 245 A N -0.731 122.100 122.820 0.018 0.000 2.119 245 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 245 A C 2.220 179.749 177.584 -0.092 0.000 1.153 245 A CA 1.252 53.298 52.037 0.015 0.000 0.692 245 A CB -0.192 18.933 19.000 0.207 0.000 0.799 245 A HN 0.558 nan 8.150 nan 0.000 0.458 246 I N 0.083 120.612 120.570 -0.067 0.000 2.315 246 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 246 I C 2.153 178.211 176.117 -0.099 0.000 1.117 246 I CA 1.579 62.821 61.300 -0.096 0.000 1.404 246 I CB -0.225 37.768 38.000 -0.011 0.000 1.071 246 I HN 0.407 nan 8.210 nan 0.000 0.419 247 E N -0.112 120.057 120.200 -0.052 0.000 2.076 247 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 247 E C 2.305 178.870 176.600 -0.059 0.000 0.979 247 E CA 0.983 57.367 56.400 -0.026 0.000 0.807 247 E CB -0.314 29.386 29.700 -0.000 0.000 0.761 247 E HN 0.502 nan 8.360 nan 0.000 0.454 248 A N 1.259 124.031 122.820 -0.080 0.000 1.915 248 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 248 A C 2.094 179.590 177.584 -0.147 0.000 1.198 248 A CA 1.513 53.500 52.037 -0.083 0.000 0.647 248 A CB -0.892 18.063 19.000 -0.075 0.000 0.825 248 A HN 0.150 nan 8.150 nan 0.000 0.456 249 L N 0.089 121.094 121.223 -0.364 0.000 1.925 249 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 249 L C 2.470 179.117 176.870 -0.371 0.000 1.082 249 L CA 1.868 56.261 54.840 -0.745 0.000 0.764 249 L CB -0.883 40.044 42.059 -1.887 0.000 0.887 249 L HN 0.662 nan 8.230 nan 0.000 0.432 250 N N 0.503 119.107 118.700 -0.160 0.000 2.513 250 N HA -0.168 4.572 4.740 -0.000 0.000 0.187 250 N C 1.666 177.350 175.510 0.290 0.000 1.056 250 N CA 0.897 54.196 53.050 0.415 0.000 0.907 250 N CB -0.198 38.596 38.487 0.512 0.000 0.954 250 N HN 0.388 nan 8.380 nan 0.000 0.445 251 A N 1.495 124.394 122.820 0.132 0.000 1.828 251 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 251 A C 2.564 180.237 177.584 0.149 0.000 1.203 251 A CA 1.879 53.980 52.037 0.107 0.000 0.614 251 A CB -1.886 17.147 19.000 0.054 0.000 0.844 251 A HN 0.535 nan 8.150 nan 0.000 0.445 252 Y N -2.076 118.321 120.300 0.161 0.000 2.556 252 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 252 Y C 2.093 178.252 175.900 0.432 0.000 1.149 252 Y CA 1.685 59.927 58.100 0.237 0.000 1.329 252 Y CB -0.917 37.685 38.460 0.237 0.000 0.975 252 Y HN 0.482 nan 8.280 nan 0.000 0.561 253 F N 1.273 121.406 119.950 0.304 0.000 2.220 253 F HA 0.152 4.679 4.527 0.000 0.000 0.290 253 F C 2.319 178.290 175.800 0.284 0.000 1.080 253 F CA 1.738 60.016 58.000 0.464 0.000 1.318 253 F CB -0.934 38.330 39.000 0.439 0.000 1.063 253 F HN 0.278 nan 8.300 nan 0.000 0.498 254 E N 1.224 121.413 120.200 -0.017 0.000 2.118 254 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 254 E C 2.146 178.695 176.600 -0.085 0.000 0.992 254 E CA 2.428 58.738 56.400 -0.150 0.000 0.804 254 E CB -1.367 28.323 29.700 -0.016 0.000 0.741 254 E HN 0.585 nan 8.360 nan 0.000 0.458 255 K N 0.494 120.905 120.400 0.019 0.000 1.968 255 K HA 0.046 4.366 4.320 -0.000 0.000 0.215 255 K C 1.354 177.968 176.600 0.023 0.000 1.040 255 K CA 1.153 57.457 56.287 0.029 0.000 0.959 255 K CB -0.403 32.136 32.500 0.064 0.000 0.740 255 K HN 0.369 nan 8.250 nan 0.000 0.443 256 N N 0.672 119.422 118.700 0.084 0.000 2.621 256 N HA 0.301 5.041 4.740 -0.000 0.000 0.237 256 N C -2.343 173.249 175.510 0.137 0.000 0.997 256 N CA -2.464 50.622 53.050 0.061 0.000 0.918 256 N CB 1.583 40.083 38.487 0.023 0.000 1.122 256 N HN -0.042 nan 8.380 nan 0.000 0.510 257 P HA -0.106 nan 4.420 nan 0.000 0.210 257 P C 0.159 177.610 177.300 0.252 0.000 1.185 257 P CA 1.055 64.277 63.100 0.203 0.000 0.924 257 P CB 0.505 32.227 31.700 0.037 0.000 0.786 258 L N -0.594 120.676 121.223 0.079 0.000 2.426 258 L HA 0.364 4.704 4.340 -0.000 0.000 0.255 258 L C -2.228 174.595 176.870 -0.078 0.000 1.080 258 L CA -2.104 52.745 54.840 0.015 0.000 0.960 258 L CB 0.674 42.759 42.059 0.043 0.000 1.326 258 L HN -0.062 nan 8.230 nan 0.000 0.441 259 P HA 0.170 nan 4.420 nan 0.000 0.285 259 P C -0.507 176.721 177.300 -0.120 0.000 1.282 259 P CA -0.262 62.717 63.100 -0.202 0.000 0.778 259 P CB 0.398 31.870 31.700 -0.379 0.000 1.222 260 T N -4.835 109.664 114.554 -0.092 0.000 2.918 260 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 260 T C 1.384 176.058 174.700 -0.042 0.000 1.026 260 T CA -0.275 61.794 62.100 -0.051 0.000 1.031 260 T CB 1.295 70.143 68.868 -0.033 0.000 1.046 260 T HN 0.418 nan 8.240 nan 0.000 0.479 261 G N 0.060 108.847 108.800 -0.021 0.000 2.485 261 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.221 261 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.221 261 G C 1.606 176.504 174.900 -0.004 0.000 1.115 261 G CA 1.370 46.466 45.100 -0.007 0.000 0.751 261 G HN 1.100 nan 8.290 nan 0.000 0.567 262 Q N 1.035 120.830 119.800 -0.009 0.000 2.049 262 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 262 Q C 2.341 178.337 176.000 -0.006 0.000 0.971 262 Q CA 1.784 57.584 55.803 -0.005 0.000 0.833 262 Q CB -0.744 27.991 28.738 -0.005 0.000 0.896 262 Q HN 0.837 nan 8.270 nan 0.000 0.434 263 E N -0.530 119.660 120.200 -0.018 0.000 2.285 263 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 263 E C 1.993 178.583 176.600 -0.017 0.000 0.997 263 E CA 0.726 57.115 56.400 -0.019 0.000 0.845 263 E CB -0.175 29.506 29.700 -0.031 0.000 0.782 263 E HN 0.633 nan 8.360 nan 0.000 0.491 264 I N 1.708 122.262 120.570 -0.027 0.000 2.163 264 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 264 I C 2.789 178.929 176.117 0.038 0.000 1.081 264 I CA 1.734 63.032 61.300 -0.003 0.000 1.353 264 I CB -0.369 37.627 38.000 -0.005 0.000 1.054 264 I HN 0.208 nan 8.210 nan 0.000 0.407 265 T N 0.708 115.279 114.554 0.030 0.000 3.007 265 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 265 T C 0.979 175.698 174.700 0.031 0.000 1.107 265 T CA 1.147 63.269 62.100 0.036 0.000 1.118 265 T CB -0.511 68.374 68.868 0.027 0.000 0.889 265 T HN 0.489 nan 8.240 nan 0.000 0.506 269 K N 1.344 121.766 120.400 0.037 0.000 1.987 269 K HA -0.193 4.127 4.320 -0.000 0.000 0.216 269 K C 1.701 178.301 176.600 0.000 0.000 1.051 269 K CA 2.493 58.790 56.287 0.017 0.000 0.942 269 K CB -1.464 31.044 32.500 0.014 0.000 0.722 269 K HN 0.939 nan 8.250 nan 0.000 0.444 270 E N 0.197 120.398 120.200 0.001 0.000 2.265 270 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 270 E C 1.781 178.364 176.600 -0.030 0.000 0.996 270 E CA 1.051 57.444 56.400 -0.012 0.000 0.832 270 E CB -0.178 29.520 29.700 -0.005 0.000 0.756 270 E HN 0.457 nan 8.360 nan 0.000 0.491 271 L N 0.453 121.665 121.223 -0.019 0.000 2.592 271 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 271 L C 0.351 177.118 176.870 -0.171 0.000 1.127 271 L CA 0.098 54.911 54.840 -0.044 0.000 0.884 271 L CB -0.131 41.958 42.059 0.050 0.000 1.065 271 L HN 0.244 nan 8.230 nan 0.000 0.457 272 N N -0.712 117.903 118.700 -0.141 0.000 2.778 272 N HA -0.290 4.450 4.740 -0.000 0.000 0.249 272 N C -0.657 174.688 175.510 -0.275 0.000 1.069 272 N CA 1.069 53.989 53.050 -0.216 0.000 0.831 272 N CB -1.385 36.927 38.487 -0.292 0.000 1.142 272 N HN 0.381 nan 8.380 nan 0.000 0.573 273 Y N 0.217 120.510 120.300 -0.012 0.000 2.409 273 Y HA 0.274 4.824 4.550 -0.000 0.000 0.339 273 Y C 0.499 176.402 175.900 0.005 0.000 1.033 273 Y CA -1.136 56.959 58.100 -0.008 0.000 1.094 273 Y CB 1.100 39.547 38.460 -0.021 0.000 1.210 273 Y HN 0.086 nan 8.280 nan 0.000 0.456 274 D N 1.529 122.049 120.400 0.199 0.000 2.389 274 D HA 0.179 4.819 4.640 -0.000 0.000 0.247 274 D C 1.297 177.658 176.300 0.101 0.000 1.128 274 D CA 0.008 54.076 54.000 0.114 0.000 0.884 274 D CB 1.319 42.171 40.800 0.086 0.000 1.194 274 D HN 0.712 nan 8.370 nan 0.000 0.441 275 R N 2.983 123.532 120.500 0.081 0.000 2.134 275 R HA -0.279 4.061 4.340 -0.000 0.000 0.248 275 R C 1.970 178.317 176.300 0.080 0.000 1.143 275 R CA 2.452 58.599 56.100 0.078 0.000 0.957 275 R CB -1.899 nan 30.300 nan 0.000 0.867 275 R HN 0.768 nan 8.270 nan 0.000 0.441 276 E N 0.257 120.496 120.200 0.066 0.000 2.038 276 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 276 E C 2.102 178.742 176.600 0.066 0.000 1.000 276 E CA 1.618 58.054 56.400 0.061 0.000 0.803 276 E CB -0.601 29.128 29.700 0.047 0.000 0.750 276 E HN 0.294 nan 8.360 nan 0.000 0.448 277 V N -0.055 119.892 119.914 0.056 0.000 2.277 277 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 277 V C 2.432 178.566 176.094 0.067 0.000 1.067 277 V CA 1.972 64.294 62.300 0.038 0.000 1.047 277 V CB -0.498 31.328 31.823 0.005 0.000 0.649 277 V HN 0.228 nan 8.190 nan 0.000 0.447 278 V N -0.464 119.506 119.914 0.092 0.000 2.407 278 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 278 V C 2.498 178.751 176.094 0.266 0.000 1.041 278 V CA 1.929 64.318 62.300 0.149 0.000 1.040 278 V CB -0.894 31.016 31.823 0.144 0.000 0.671 278 V HN 0.468 nan 8.190 nan 0.000 0.455 279 R N 0.527 121.145 120.500 0.197 0.000 2.096 279 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 279 R C 2.132 178.558 176.300 0.210 0.000 1.139 279 R CA 2.119 58.335 56.100 0.193 0.000 0.952 279 R CB -0.378 29.988 30.300 0.110 0.000 0.854 279 R HN 0.452 nan 8.270 nan 0.000 0.436 280 V N -0.633 119.371 119.914 0.150 0.000 2.548 280 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 280 V C 1.897 178.036 176.094 0.076 0.000 1.055 280 V CA 1.495 63.850 62.300 0.092 0.000 1.065 280 V CB -0.686 31.165 31.823 0.047 0.000 0.681 280 V HN 0.501 nan 8.190 nan 0.000 0.462 281 W N 0.462 121.718 121.300 -0.074 0.000 2.338 281 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 281 W C 2.124 178.469 176.519 -0.291 0.000 1.212 281 W CA 1.730 58.950 57.345 -0.209 0.000 1.264 281 W CB -0.337 28.950 29.460 -0.289 0.000 1.142 281 W HN 0.235 nan 8.180 nan 0.000 0.512 282 F N 0.433 120.505 119.950 0.203 0.000 2.084 282 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 282 F C 2.782 178.493 175.800 -0.148 0.000 1.111 282 F CA 2.077 60.088 58.000 0.017 0.000 1.224 282 F CB -1.131 37.988 39.000 0.198 0.000 0.991 282 F HN -0.308 nan 8.300 nan 0.000 0.471 283 S N 0.088 115.871 115.700 0.139 0.000 2.378 283 S HA -0.362 4.108 4.470 -0.000 0.000 0.229 283 S C 2.127 176.678 174.600 -0.081 0.000 1.052 283 S CA 1.854 60.075 58.200 0.036 0.000 1.084 283 S CB -1.574 61.648 63.200 0.037 0.000 0.950 283 S HN 0.614 nan 8.310 nan 0.000 0.440 284 N N 1.173 119.763 118.700 -0.183 0.000 2.028 284 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 284 N C 2.062 177.335 175.510 -0.395 0.000 1.050 284 N CA 2.467 55.357 53.050 -0.267 0.000 0.848 284 N CB -1.468 36.840 38.487 -0.299 0.000 1.038 284 N HN 0.631 nan 8.380 nan 0.000 0.423 285 R N 0.163 120.212 120.500 -0.752 0.000 2.117 285 R HA -0.074 4.266 4.340 -0.000 0.000 0.243 285 R C 2.789 178.818 176.300 -0.452 0.000 1.143 285 R CA 2.709 58.256 56.100 -0.922 0.000 0.968 285 R CB -1.917 27.175 30.300 -2.014 0.000 0.863 285 R HN 0.951 nan 8.270 nan 0.000 0.444 286 R N -0.825 119.521 120.500 -0.256 0.000 2.070 286 R HA -0.021 4.319 4.340 -0.000 0.000 0.233 286 R C 2.688 178.999 176.300 0.019 0.000 1.137 286 R CA 2.266 58.407 56.100 0.068 0.000 0.945 286 R CB -1.701 28.685 30.300 0.143 0.000 0.845 286 R HN 0.857 nan 8.270 nan 0.000 0.430 287 Q N 0.885 120.659 119.800 -0.044 0.000 2.373 287 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 287 Q C 1.884 177.850 176.000 -0.055 0.000 0.942 287 Q CA 1.350 57.132 55.803 -0.034 0.000 0.953 287 Q CB -0.621 28.097 28.738 -0.035 0.000 1.022 287 Q HN 0.898 nan 8.270 nan 0.000 0.502 288 T N -3.954 110.551 114.554 -0.082 0.000 2.999 288 T HA 0.162 4.512 4.350 -0.000 0.000 0.247 288 T C 1.616 176.291 174.700 -0.042 0.000 1.012 288 T CA 0.115 62.164 62.100 -0.084 0.000 1.048 288 T CB 0.068 68.847 68.868 -0.147 0.000 1.020 288 T HN 0.259 nan 8.240 nan 0.000 0.478 289 L N 1.556 122.773 121.223 -0.010 0.000 2.622 289 L HA 0.206 4.546 4.340 -0.000 0.000 0.233 289 L C 2.994 179.877 176.870 0.022 0.000 1.156 289 L CA 1.382 56.238 54.840 0.027 0.000 0.866 289 L CB -1.453 40.664 42.059 0.096 0.000 0.980 289 L HN 0.587 nan 8.230 nan 0.000 0.448 290 K N 0.091 120.498 120.400 0.013 0.000 2.147 290 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 290 K C 1.712 178.314 176.600 0.003 0.000 1.049 290 K CA 1.446 57.739 56.287 0.009 0.000 0.936 290 K CB -0.657 31.847 32.500 0.006 0.000 0.722 290 K HN 0.406 nan 8.250 nan 0.000 0.446 291 N N 0.813 119.511 118.700 -0.004 0.000 2.028 291 N HA -0.092 4.648 4.740 -0.000 0.000 0.194 291 N C 1.577 177.086 175.510 -0.002 0.000 1.050 291 N CA 1.905 54.951 53.050 -0.006 0.000 0.848 291 N CB -0.970 37.508 38.487 -0.014 0.000 1.038 291 N HN 0.738 nan 8.380 nan 0.000 0.423 292 T N 0.000 114.554 114.554 -0.000 0.000 3.816 292 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 292 T CA 0.000 62.102 62.100 0.004 0.000 1.349 292 T CB 0.000 68.872 68.868 0.006 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658