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_N DATA FIRST_RESID 143 DATA SEQUENCE NXEEIREFAK NFKIRRLSLG LTQTQVGQAX TATEGPAYSQ SAISRFEKLD DATA SEQUENCE ITPKSAQKLK PVLEKWLNEA ELRNQEGQQN LXEFV 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 0.000 175.519 175.510 0.015 0.000 1.280 143 N CA 0.000 53.057 53.050 0.011 0.000 0.885 143 N CB 0.000 nan 38.487 nan 0.000 1.341 146 E N 1.790 122.018 120.200 0.047 0.000 2.106 146 E HA -0.082 4.268 4.350 0.000 0.000 0.192 146 E C 1.918 178.584 176.600 0.109 0.000 0.984 146 E CA 1.060 57.503 56.400 0.071 0.000 0.806 146 E CB 0.187 29.920 29.700 0.054 0.000 0.750 146 E HN 0.220 nan 8.360 nan 0.000 0.458 147 I N 0.383 121.003 120.570 0.084 0.000 2.277 147 I HA -0.218 3.952 4.170 0.000 0.000 0.243 147 I C 3.083 179.264 176.117 0.106 0.000 1.094 147 I CA 1.160 62.528 61.300 0.113 0.000 1.393 147 I CB -0.661 37.368 38.000 0.049 0.000 1.078 147 I HN 0.164 nan 8.210 nan 0.000 0.417 148 R N 0.759 121.280 120.500 0.035 0.000 2.119 148 R HA -0.228 4.112 4.340 0.000 0.000 0.246 148 R C 1.955 178.283 176.300 0.047 0.000 1.146 148 R CA 1.813 57.916 56.100 0.004 0.000 0.962 148 R CB -1.377 28.920 30.300 -0.005 0.000 0.863 148 R HN 0.371 nan 8.270 nan 0.000 0.442 149 E N -0.395 119.857 120.200 0.086 0.000 2.051 149 E HA -0.108 4.242 4.350 0.000 0.000 0.192 149 E C 1.830 178.520 176.600 0.151 0.000 0.991 149 E CA 1.347 57.807 56.400 0.101 0.000 0.799 149 E CB -0.608 29.154 29.700 0.104 0.000 0.748 149 E HN 0.621 nan 8.360 nan 0.000 0.449 150 F N 1.417 121.425 119.950 0.096 0.000 2.095 150 F HA -0.237 4.290 4.527 0.000 0.000 0.298 150 F C 2.171 178.116 175.800 0.241 0.000 1.104 150 F CA 1.790 59.893 58.000 0.171 0.000 1.232 150 F CB -0.357 38.763 39.000 0.199 0.000 0.987 150 F HN 0.007 nan 8.300 nan 0.000 0.475 151 A N 0.335 123.276 122.820 0.202 0.000 1.902 151 A HA -0.246 4.074 4.320 0.000 0.000 0.217 151 A C 2.319 179.939 177.584 0.060 0.000 1.181 151 A CA 1.881 53.980 52.037 0.103 0.000 0.623 151 A CB -0.956 17.935 19.000 -0.181 0.000 0.818 151 A HN 0.501 nan 8.150 nan 0.000 0.443 152 K N -0.312 120.104 120.400 0.025 0.000 2.044 152 K HA -0.226 4.094 4.320 0.000 0.000 0.210 152 K C 1.625 178.225 176.600 0.000 0.000 1.049 152 K CA 1.892 58.189 56.287 0.017 0.000 0.927 152 K CB -0.262 32.248 32.500 0.016 0.000 0.713 152 K HN 0.486 nan 8.250 nan 0.000 0.443 153 N N -0.173 118.505 118.700 -0.037 0.000 2.409 153 N HA -0.114 4.626 4.740 0.000 0.000 0.179 153 N C 1.593 177.022 175.510 -0.136 0.000 1.032 153 N CA 0.713 53.718 53.050 -0.075 0.000 0.898 153 N CB -0.131 38.323 38.487 -0.056 0.000 0.971 153 N HN 0.211 nan 8.380 nan 0.000 0.441 154 F N 2.427 122.158 119.950 -0.365 0.000 2.186 154 F HA -0.091 4.436 4.527 0.000 0.000 0.299 154 F C 2.370 178.116 175.800 -0.090 0.000 1.090 154 F CA 1.274 59.085 58.000 -0.316 0.000 1.307 154 F CB 0.062 38.856 39.000 -0.343 0.000 1.019 154 F HN -0.142 nan 8.300 nan 0.000 0.489 155 K N 0.728 121.143 120.400 0.023 0.000 1.984 155 K HA -0.150 4.170 4.320 0.000 0.000 0.209 155 K C 2.170 178.703 176.600 -0.111 0.000 1.046 155 K CA 2.030 58.302 56.287 -0.025 0.000 0.934 155 K CB -0.415 32.122 32.500 0.062 0.000 0.717 155 K HN 0.329 nan 8.250 nan 0.000 0.438 156 I N 0.960 121.485 120.570 -0.074 0.000 2.145 156 I HA -0.378 3.792 4.170 0.000 0.000 0.244 156 I C 2.527 178.584 176.117 -0.100 0.000 1.075 156 I CA 1.612 62.872 61.300 -0.067 0.000 1.332 156 I CB -0.287 37.684 38.000 -0.047 0.000 1.033 156 I HN 0.234 nan 8.210 nan 0.000 0.410 157 R N 0.013 120.422 120.500 -0.151 0.000 2.092 157 R HA -0.144 4.196 4.340 0.000 0.000 0.231 157 R C 2.450 178.640 176.300 -0.183 0.000 1.119 157 R CA 1.136 57.145 56.100 -0.153 0.000 0.970 157 R CB -0.349 29.861 30.300 -0.151 0.000 0.864 157 R HN 0.332 nan 8.270 nan 0.000 0.440 158 R N 1.121 121.426 120.500 -0.326 0.000 2.096 158 R HA -0.100 4.240 4.340 0.000 0.000 0.235 158 R C 1.987 178.222 176.300 -0.108 0.000 1.127 158 R CA 1.202 57.149 56.100 -0.256 0.000 0.968 158 R CB -0.177 29.877 30.300 -0.410 0.000 0.861 158 R HN 0.190 nan 8.270 nan 0.000 0.440 159 L N 0.010 121.174 121.223 -0.098 0.000 2.027 159 L HA -0.097 4.243 4.340 0.000 0.000 0.206 159 L C 2.457 179.306 176.870 -0.034 0.000 1.074 159 L CA 1.245 56.056 54.840 -0.048 0.000 0.745 159 L CB -0.388 41.648 42.059 -0.039 0.000 0.898 159 L HN 0.191 nan 8.230 nan 0.000 0.433 160 S N 0.107 115.781 115.700 -0.044 0.000 2.419 160 S HA -0.133 4.338 4.470 0.000 0.000 0.235 160 S C 1.667 176.255 174.600 -0.021 0.000 1.019 160 S CA 1.118 59.300 58.200 -0.031 0.000 0.982 160 S CB -0.173 63.005 63.200 -0.036 0.000 0.789 160 S HN 0.173 nan 8.310 nan 0.000 0.490 161 L N 0.555 121.767 121.223 -0.018 0.000 2.558 161 L HA 0.278 4.618 4.340 0.000 0.000 0.225 161 L C 1.579 178.460 176.870 0.018 0.000 1.128 161 L CA 0.507 55.351 54.840 0.005 0.000 0.868 161 L CB -1.286 40.791 42.059 0.030 0.000 1.006 161 L HN 0.379 nan 8.230 nan 0.000 0.454 162 G N 0.483 109.288 108.800 0.008 0.000 2.295 162 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 162 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 162 G C 0.050 174.968 174.900 0.030 0.000 1.055 162 G CA 0.186 45.295 45.100 0.015 0.000 0.922 162 G HN 0.275 nan 8.290 nan 0.000 0.503 163 L N 0.769 122.012 121.223 0.034 0.000 2.317 163 L HA 0.587 4.927 4.340 0.000 0.000 0.281 163 L C 1.273 178.163 176.870 0.034 0.000 1.024 163 L CA -0.642 54.232 54.840 0.056 0.000 0.810 163 L CB 1.760 43.883 42.059 0.107 0.000 1.240 163 L HN 0.370 nan 8.230 nan 0.000 0.427 164 T N -1.532 113.044 114.554 0.036 0.000 2.868 164 T HA 0.110 4.460 4.350 0.000 0.000 0.292 164 T C 0.853 175.573 174.700 0.033 0.000 1.028 164 T CA -0.562 61.555 62.100 0.029 0.000 1.059 164 T CB 1.130 70.013 68.868 0.025 0.000 0.991 164 T HN 0.622 nan 8.240 nan 0.000 0.531 165 Q N 0.434 120.257 119.800 0.039 0.000 2.152 165 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 165 Q C 2.616 178.628 176.000 0.020 0.000 0.985 165 Q CA 2.088 57.920 55.803 0.050 0.000 0.863 165 Q CB -0.618 28.155 28.738 0.058 0.000 0.904 165 Q HN 1.013 nan 8.270 nan 0.000 0.422 166 T N -1.902 112.661 114.554 0.015 0.000 2.904 166 T HA -0.138 4.212 4.350 0.000 0.000 0.267 166 T C 1.726 176.423 174.700 -0.005 0.000 1.059 166 T CA 0.975 63.077 62.100 0.003 0.000 1.137 166 T CB -0.006 68.865 68.868 0.006 0.000 0.879 166 T HN 0.244 nan 8.240 nan 0.000 0.467 167 Q N 0.454 120.259 119.800 0.009 0.000 2.046 167 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 167 Q C 2.661 178.655 176.000 -0.010 0.000 0.975 167 Q CA 1.600 57.414 55.803 0.019 0.000 0.836 167 Q CB -0.421 28.349 28.738 0.053 0.000 0.896 167 Q HN 0.450 nan 8.270 nan 0.000 0.428 168 V N 0.667 120.555 119.914 -0.043 0.000 2.255 168 V HA -0.253 3.867 4.120 0.000 0.000 0.247 168 V C 2.287 178.225 176.094 -0.260 0.000 1.051 168 V CA 2.076 64.237 62.300 -0.232 0.000 1.018 168 V CB -1.413 30.296 31.823 -0.191 0.000 0.641 168 V HN 0.563 nan 8.190 nan 0.000 0.445 169 G N -0.713 108.011 108.800 -0.126 0.000 2.529 169 G HA2 -0.427 3.533 3.960 0.000 0.000 0.219 169 G HA3 -0.427 3.533 3.960 0.000 0.000 0.219 169 G C 1.485 176.329 174.900 -0.093 0.000 1.177 169 G CA 1.397 46.440 45.100 -0.094 0.000 0.773 169 G HN 0.518 nan 8.290 nan 0.000 0.573 170 Q N 1.183 120.944 119.800 -0.066 0.000 2.062 170 Q HA 0.014 4.354 4.340 0.000 0.000 0.209 170 Q C 1.809 177.772 176.000 -0.061 0.000 0.996 170 Q CA 1.582 57.358 55.803 -0.046 0.000 0.859 170 Q CB -0.859 27.865 28.738 -0.023 0.000 0.920 170 Q HN 0.553 nan 8.270 nan 0.000 0.415 174 A N 1.299 124.100 122.820 -0.032 0.000 1.897 174 A HA 0.215 4.535 4.320 0.000 0.000 0.215 174 A C 2.288 179.862 177.584 -0.015 0.000 1.181 174 A CA 2.188 54.214 52.037 -0.019 0.000 0.620 174 A CB -1.020 17.969 19.000 -0.019 0.000 0.821 174 A HN 0.470 nan 8.150 nan 0.000 0.443 175 T N -1.710 112.829 114.554 -0.024 0.000 3.081 175 T HA 0.172 4.522 4.350 0.000 0.000 0.250 175 T C 0.815 175.492 174.700 -0.039 0.000 1.100 175 T CA 1.059 63.154 62.100 -0.008 0.000 1.038 175 T CB -0.081 68.811 68.868 0.039 0.000 0.962 175 T HN 0.599 nan 8.240 nan 0.000 0.516 176 E N -0.815 119.341 120.200 -0.072 0.000 2.671 176 E HA 0.368 4.718 4.350 0.000 0.000 0.204 176 E C 0.378 176.978 176.600 0.001 0.000 0.940 176 E CA -0.016 56.317 56.400 -0.112 0.000 1.328 176 E CB 1.468 30.949 29.700 -0.366 0.000 1.214 176 E HN 0.388 nan 8.360 nan 0.000 0.624 177 G N 1.752 110.573 108.800 0.035 0.000 2.712 177 G HA2 -0.181 3.779 3.960 0.000 0.000 0.683 177 G HA3 -0.181 3.779 3.960 0.000 0.000 0.683 177 G C -2.493 172.475 174.900 0.113 0.000 1.320 177 G CA -0.710 44.434 45.100 0.072 0.000 0.847 177 G HN -0.094 nan 8.290 nan 0.000 0.553 178 P HA 0.096 nan 4.420 nan 0.000 0.231 178 P C 1.790 179.080 177.300 -0.016 0.000 1.158 178 P CA 1.979 65.091 63.100 0.019 0.000 0.763 178 P CB 0.005 31.706 31.700 0.002 0.000 0.805 179 A N -1.806 121.006 122.820 -0.013 0.000 2.119 179 A HA -0.107 4.213 4.320 0.000 0.000 0.217 179 A C 0.774 178.056 177.584 -0.503 0.000 1.153 179 A CA 0.953 52.840 52.037 -0.250 0.000 0.692 179 A CB -1.145 17.666 19.000 -0.316 0.000 0.799 179 A HN 0.188 nan 8.150 nan 0.000 0.458 180 Y N 0.828 121.061 120.300 -0.113 0.000 2.774 180 Y HA 0.265 4.815 4.550 0.000 0.000 0.305 180 Y C 1.144 176.958 175.900 -0.144 0.000 1.067 180 Y CA -0.416 57.587 58.100 -0.161 0.000 1.304 180 Y CB -0.176 38.160 38.460 -0.208 0.000 1.209 180 Y HN 0.293 nan 8.280 nan 0.000 0.543 181 S N -0.856 114.818 115.700 -0.043 0.000 2.608 181 S HA -0.023 4.447 4.470 0.000 0.000 0.261 181 S C 1.541 176.116 174.600 -0.040 0.000 1.314 181 S CA -0.549 57.629 58.200 -0.036 0.000 0.992 181 S CB 1.231 64.409 63.200 -0.037 0.000 0.935 181 S HN 0.519 nan 8.310 nan 0.000 0.564 182 Q N 1.020 120.804 119.800 -0.026 0.000 2.061 182 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 182 Q C 2.175 178.172 176.000 -0.005 0.000 0.984 182 Q CA 2.459 58.255 55.803 -0.011 0.000 0.846 182 Q CB -0.986 27.749 28.738 -0.005 0.000 0.902 182 Q HN 0.868 nan 8.270 nan 0.000 0.421 183 S N -0.248 115.445 115.700 -0.012 0.000 2.374 183 S HA -0.177 4.293 4.470 0.000 0.000 0.227 183 S C 1.958 176.550 174.600 -0.014 0.000 1.037 183 S CA 1.749 59.943 58.200 -0.010 0.000 1.024 183 S CB -0.345 62.845 63.200 -0.016 0.000 0.861 183 S HN 0.543 nan 8.310 nan 0.000 0.456 184 A N 1.558 124.354 122.820 -0.040 0.000 1.897 184 A HA 0.098 4.418 4.320 0.000 0.000 0.215 184 A C 2.075 179.643 177.584 -0.028 0.000 1.181 184 A CA 1.223 53.223 52.037 -0.062 0.000 0.620 184 A CB -0.608 18.302 19.000 -0.149 0.000 0.821 184 A HN 0.554 nan 8.150 nan 0.000 0.443 185 I N 0.379 120.927 120.570 -0.035 0.000 2.194 185 I HA -0.210 3.960 4.170 0.000 0.000 0.246 185 I C 2.752 178.932 176.117 0.106 0.000 1.093 185 I CA 1.990 63.298 61.300 0.013 0.000 1.355 185 I CB -1.509 36.517 38.000 0.044 0.000 1.046 185 I HN 0.433 nan 8.210 nan 0.000 0.413 186 S N 0.435 116.177 115.700 0.070 0.000 2.356 186 S HA -0.206 4.264 4.470 0.000 0.000 0.223 186 S C 2.261 176.900 174.600 0.066 0.000 1.032 186 S CA 1.326 59.568 58.200 0.070 0.000 1.005 186 S CB -0.135 63.088 63.200 0.038 0.000 0.867 186 S HN 0.353 nan 8.310 nan 0.000 0.449 187 R N -0.970 119.560 120.500 0.051 0.000 2.148 187 R HA 0.082 4.422 4.340 0.000 0.000 0.223 187 R C 1.994 178.321 176.300 0.046 0.000 1.088 187 R CA 1.266 57.385 56.100 0.032 0.000 0.985 187 R CB -0.397 29.911 30.300 0.013 0.000 0.880 187 R HN 0.584 nan 8.270 nan 0.000 0.451 188 F N 1.297 121.209 119.950 -0.063 0.000 2.098 188 F HA -0.109 4.418 4.527 0.000 0.000 0.294 188 F C 1.673 177.455 175.800 -0.030 0.000 1.107 188 F CA 1.577 59.532 58.000 -0.074 0.000 1.234 188 F CB 0.089 38.999 39.000 -0.151 0.000 1.002 188 F HN -0.012 nan 8.300 nan 0.000 0.472 189 E N 0.039 120.315 120.200 0.127 0.000 2.204 189 E HA -0.186 4.164 4.350 0.000 0.000 0.194 189 E C 1.792 178.375 176.600 -0.028 0.000 0.989 189 E CA 1.056 57.504 56.400 0.079 0.000 0.824 189 E CB -0.133 29.695 29.700 0.215 0.000 0.756 189 E HN 0.476 nan 8.360 nan 0.000 0.477 190 K N 0.188 120.569 120.400 -0.031 0.000 2.400 190 K HA 0.102 4.422 4.320 0.000 0.000 0.194 190 K C 0.477 177.019 176.600 -0.097 0.000 1.033 190 K CA 0.104 56.364 56.287 -0.046 0.000 1.021 190 K CB 0.337 32.825 32.500 -0.020 0.000 0.808 190 K HN 0.033 nan 8.250 nan 0.000 0.505 191 L N 1.690 122.809 121.223 -0.174 0.000 3.865 191 L HA -0.204 4.136 4.340 0.000 0.000 0.408 191 L C -0.198 176.603 176.870 -0.115 0.000 1.209 191 L CA -0.023 54.688 54.840 -0.215 0.000 0.940 191 L CB -1.284 40.650 42.059 -0.207 0.000 1.971 191 L HN 0.198 nan 8.230 nan 0.000 0.899 192 D N 1.752 122.107 120.400 -0.075 0.000 2.885 192 D HA 0.369 5.009 4.640 0.000 0.000 0.234 192 D C 0.282 176.559 176.300 -0.039 0.000 1.129 192 D CA 0.179 54.151 54.000 -0.045 0.000 0.991 192 D CB -0.143 40.641 40.800 -0.027 0.000 1.137 192 D HN 0.503 nan 8.370 nan 0.000 0.459 193 I N -3.103 117.436 120.570 -0.051 0.000 3.006 193 I HA 0.464 4.634 4.170 0.000 0.000 0.306 193 I C 0.011 176.108 176.117 -0.033 0.000 1.250 193 I CA -1.187 60.094 61.300 -0.033 0.000 0.996 193 I CB 1.700 39.694 38.000 -0.011 0.000 1.261 193 I HN -0.123 nan 8.210 nan 0.000 0.442 194 T N 0.368 114.909 114.554 -0.022 0.000 2.926 194 T HA 0.288 4.638 4.350 0.000 0.000 0.307 194 T C -1.826 172.866 174.700 -0.015 0.000 1.059 194 T CA -0.825 61.264 62.100 -0.019 0.000 1.122 194 T CB 0.690 69.549 68.868 -0.015 0.000 0.972 194 T HN 0.561 nan 8.240 nan 0.000 0.545 195 P HA -0.130 nan 4.420 nan 0.000 0.216 195 P C 1.959 179.260 177.300 0.001 0.000 1.157 195 P CA 2.492 65.587 63.100 -0.009 0.000 0.880 195 P CB -0.320 31.375 31.700 -0.009 0.000 0.791 196 K N -0.239 120.160 120.400 -0.002 0.000 2.044 196 K HA -0.203 4.117 4.320 0.000 0.000 0.210 196 K C 2.295 178.897 176.600 0.003 0.000 1.049 196 K CA 2.516 58.803 56.287 -0.000 0.000 0.927 196 K CB -1.893 30.604 32.500 -0.005 0.000 0.713 196 K HN 0.158 nan 8.250 nan 0.000 0.443 197 S N 0.370 116.071 115.700 0.001 0.000 2.359 197 S HA -0.030 4.440 4.470 0.000 0.000 0.224 197 S C 2.556 177.186 174.600 0.049 0.000 1.035 197 S CA 1.230 59.432 58.200 0.002 0.000 1.018 197 S CB -0.547 62.649 63.200 -0.006 0.000 0.876 197 S HN 0.838 nan 8.310 nan 0.000 0.448 198 A N 1.155 124.024 122.820 0.082 0.000 1.865 198 A HA -0.247 4.073 4.320 0.000 0.000 0.217 198 A C 2.135 179.809 177.584 0.150 0.000 1.191 198 A CA 1.950 54.100 52.037 0.188 0.000 0.623 198 A CB -0.838 18.201 19.000 0.065 0.000 0.826 198 A HN 0.527 nan 8.150 nan 0.000 0.444 199 Q N -0.628 119.207 119.800 0.059 0.000 2.084 199 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 199 Q C 2.177 178.180 176.000 0.006 0.000 0.978 199 Q CA 1.985 57.802 55.803 0.023 0.000 0.844 199 Q CB -0.141 28.602 28.738 0.009 0.000 0.898 199 Q HN 0.709 nan 8.270 nan 0.000 0.426 200 K N 0.183 120.588 120.400 0.009 0.000 2.001 200 K HA -0.206 4.114 4.320 0.000 0.000 0.214 200 K C 1.958 178.560 176.600 0.003 0.000 1.050 200 K CA 1.669 57.958 56.287 0.003 0.000 0.934 200 K CB -0.225 32.272 32.500 -0.005 0.000 0.718 200 K HN 0.217 nan 8.250 nan 0.000 0.443 201 L N 0.891 122.101 121.223 -0.023 0.000 2.056 201 L HA -0.156 4.184 4.340 0.000 0.000 0.207 201 L C 2.736 179.527 176.870 -0.132 0.000 1.078 201 L CA 1.393 56.186 54.840 -0.077 0.000 0.749 201 L CB -0.596 41.281 42.059 -0.303 0.000 0.901 201 L HN 0.327 nan 8.230 nan 0.000 0.433 202 K N 0.551 120.855 120.400 -0.159 0.000 2.071 202 K HA -0.238 4.082 4.320 0.000 0.000 0.217 202 K C -0.510 175.835 176.600 -0.425 0.000 1.054 202 K CA 2.363 58.417 56.287 -0.388 0.000 0.937 202 K CB -0.918 31.371 32.500 -0.352 0.000 0.719 202 K HN 0.203 nan 8.250 nan 0.000 0.454 203 P HA -0.091 nan 4.420 nan 0.000 0.217 203 P C 1.396 178.667 177.300 -0.049 0.000 1.151 203 P CA 0.937 63.958 63.100 -0.133 0.000 0.828 203 P CB 0.066 31.724 31.700 -0.071 0.000 0.788 204 V N -0.523 119.377 119.914 -0.024 0.000 2.515 204 V HA -0.199 3.921 4.120 0.000 0.000 0.250 204 V C 2.417 178.518 176.094 0.012 0.000 1.058 204 V CA 1.537 63.820 62.300 -0.029 0.000 1.064 204 V CB -1.218 30.560 31.823 -0.075 0.000 0.675 204 V HN 0.055 nan 8.190 nan 0.000 0.461 205 L N -0.322 120.931 121.223 0.049 0.000 2.044 205 L HA -0.133 4.207 4.340 0.000 0.000 0.205 205 L C 2.588 179.727 176.870 0.449 0.000 1.075 205 L CA 1.771 56.726 54.840 0.191 0.000 0.747 205 L CB -0.633 41.419 42.059 -0.013 0.000 0.903 205 L HN 0.333 nan 8.230 nan 0.000 0.435 206 E N 0.958 121.380 120.200 0.371 0.000 2.070 206 E HA -0.324 4.026 4.350 0.000 0.000 0.197 206 E C 2.407 179.188 176.600 0.302 0.000 1.004 206 E CA 2.326 58.981 56.400 0.425 0.000 0.805 206 E CB 0.040 29.844 29.700 0.173 0.000 0.744 206 E HN 0.389 nan 8.360 nan 0.000 0.451 207 K N 0.626 121.146 120.400 0.200 0.000 1.977 207 K HA -0.236 4.084 4.320 0.000 0.000 0.218 207 K C 1.557 178.291 176.600 0.223 0.000 1.051 207 K CA 1.870 58.254 56.287 0.160 0.000 0.953 207 K CB -1.934 30.630 32.500 0.107 0.000 0.727 207 K HN 0.550 nan 8.250 nan 0.000 0.445 208 W N 0.934 122.294 121.300 0.099 0.000 2.304 208 W HA -0.233 4.427 4.660 0.000 0.000 0.315 208 W C 1.951 178.601 176.519 0.219 0.000 1.233 208 W CA 2.131 59.569 57.345 0.155 0.000 1.261 208 W CB -0.267 29.248 29.460 0.091 0.000 1.150 208 W HN 0.301 nan 8.180 nan 0.000 0.494 209 L N 0.540 122.150 121.223 0.646 0.000 1.978 209 L HA -0.374 3.966 4.340 0.000 0.000 0.218 209 L C 2.055 178.966 176.870 0.068 0.000 1.075 209 L CA 2.533 57.613 54.840 0.400 0.000 0.767 209 L CB -1.177 41.141 42.059 0.430 0.000 0.890 209 L HN 0.108 nan 8.230 nan 0.000 0.434 210 N N -0.737 118.015 118.700 0.086 0.000 2.205 210 N HA -0.247 4.493 4.740 0.000 0.000 0.186 210 N C 1.666 177.099 175.510 -0.128 0.000 1.015 210 N CA 1.173 54.221 53.050 -0.004 0.000 0.862 210 N CB -0.029 38.478 38.487 0.034 0.000 0.986 210 N HN 0.282 nan 8.380 nan 0.000 0.429 211 E N 0.413 120.500 120.200 -0.188 0.000 2.047 211 E HA -0.063 4.287 4.350 0.000 0.000 0.191 211 E C 1.904 178.084 176.600 -0.699 0.000 0.987 211 E CA 1.267 57.439 56.400 -0.381 0.000 0.799 211 E CB -0.133 29.389 29.700 -0.297 0.000 0.752 211 E HN 0.399 nan 8.360 nan 0.000 0.449 212 A N 0.647 123.081 122.820 -0.643 0.000 1.873 212 A HA -0.193 4.127 4.320 0.000 0.000 0.215 212 A C 1.946 179.320 177.584 -0.350 0.000 1.186 212 A CA 1.654 53.355 52.037 -0.560 0.000 0.616 212 A CB -0.624 18.130 19.000 -0.410 0.000 0.823 212 A HN 0.278 nan 8.150 nan 0.000 0.442 213 E N -0.415 119.650 120.200 -0.225 0.000 2.333 213 E HA -0.161 4.189 4.350 0.000 0.000 0.200 213 E C 1.746 178.240 176.600 -0.178 0.000 1.010 213 E CA 0.652 56.964 56.400 -0.147 0.000 0.841 213 E CB -0.101 29.547 29.700 -0.088 0.000 0.757 213 E HN 0.502 nan 8.360 nan 0.000 0.508 214 L N 0.672 121.735 121.223 -0.267 0.000 2.084 214 L HA -0.036 4.304 4.340 0.000 0.000 0.202 214 L C 1.974 178.677 176.870 -0.278 0.000 1.074 214 L CA 1.434 56.122 54.840 -0.254 0.000 0.757 214 L CB -0.398 41.492 42.059 -0.281 0.000 0.918 214 L HN 0.056 nan 8.230 nan 0.000 0.444 215 R N 0.445 120.690 120.500 -0.425 0.000 2.083 215 R HA -0.149 4.191 4.340 0.000 0.000 0.237 215 R C 0.941 177.129 176.300 -0.186 0.000 1.137 215 R CA 0.571 56.465 56.100 -0.344 0.000 0.951 215 R CB -1.318 28.681 30.300 -0.503 0.000 0.851 215 R HN 0.475 nan 8.270 nan 0.000 0.434 216 N N 0.485 119.086 118.700 -0.165 0.000 2.415 216 N HA 0.029 4.769 4.740 0.000 0.000 0.248 216 N C -0.080 175.371 175.510 -0.098 0.000 1.271 216 N CA 1.403 54.396 53.050 -0.095 0.000 0.913 216 N CB 0.346 38.791 38.487 -0.070 0.000 1.129 216 N HN 0.296 nan 8.380 nan 0.000 0.444 217 Q N 0.068 119.827 119.800 -0.068 0.000 2.460 217 Q HA -0.226 4.114 4.340 0.000 0.000 0.311 217 Q C 0.230 176.188 176.000 -0.070 0.000 1.396 217 Q CA 1.893 57.659 55.803 -0.062 0.000 0.838 217 Q CB -2.828 25.872 28.738 -0.064 0.000 1.140 217 Q HN 0.922 nan 8.270 nan 0.000 0.415 218 E N -2.981 117.181 120.200 -0.063 0.000 1.569 218 E HA 0.355 4.705 4.350 0.000 0.000 0.189 218 E C 0.504 177.074 176.600 -0.050 0.000 0.816 218 E CA 0.893 57.254 56.400 -0.064 0.000 1.107 218 E CB -0.276 29.369 29.700 -0.093 0.000 3.673 218 E HN 2.262 nan 8.360 nan 0.000 0.629 219 G N -0.136 108.638 108.800 -0.043 0.000 2.801 219 G HA2 0.191 4.151 3.960 0.000 0.000 0.648 219 G HA3 0.191 4.151 3.960 0.000 0.000 0.648 219 G C 0.150 175.038 174.900 -0.021 0.000 1.415 219 G CA 0.312 45.396 45.100 -0.028 0.000 0.887 219 G HN 0.248 nan 8.290 nan 0.000 0.627 220 Q N 0.817 120.611 119.800 -0.011 0.000 2.135 220 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 220 Q C 2.482 178.488 176.000 0.010 0.000 0.981 220 Q CA 2.468 58.272 55.803 0.000 0.000 0.856 220 Q CB -0.512 28.228 28.738 0.003 0.000 0.902 220 Q HN 1.062 nan 8.270 nan 0.000 0.425 221 Q N -0.086 119.718 119.800 0.007 0.000 2.124 221 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 221 Q C 1.875 177.887 176.000 0.020 0.000 0.977 221 Q CA 1.506 57.317 55.803 0.014 0.000 0.850 221 Q CB -0.169 28.573 28.738 0.008 0.000 0.901 221 Q HN 0.867 nan 8.270 nan 0.000 0.429 222 N N 0.400 119.103 118.700 0.004 0.000 2.058 222 N HA -0.094 4.646 4.740 0.000 0.000 0.191 222 N C 1.256 176.780 175.510 0.022 0.000 1.037 222 N CA 0.313 53.361 53.050 -0.004 0.000 0.848 222 N CB -0.089 38.372 38.487 -0.044 0.000 1.021 222 N HN 0.242 nan 8.380 nan 0.000 0.422 226 F N 2.844 122.795 119.950 0.001 0.000 2.250 226 F HA -0.004 4.523 4.527 0.000 0.000 0.301 226 F C 0.890 176.728 175.800 0.064 0.000 1.077 226 F CA 1.003 59.001 58.000 -0.004 0.000 1.348 226 F CB 0.273 39.232 39.000 -0.069 0.000 1.040 226 F HN -0.211 nan 8.300 nan 0.000 0.509 227 V N 0.000 119.922 119.914 0.014 0.000 2.409 227 V HA 0.000 4.120 4.120 0.000 0.000 0.244 227 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 227 V CB 0.000 31.862 31.823 0.065 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556