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_J DATA FIRST_RESID 142 DATA SEQUENCE INXEEIREFA KNFKIRRLSL GLTQTQVGQA XTATEGPAYS QSAISRFEKL DATA SEQUENCE DITPKSAQKL KPVLEKWLNE AELRNQEGQQ NLXEFV 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 142 I HA 0.000 nan 4.170 nan 0.000 0.288 142 I C 0.000 176.116 176.117 -0.002 0.000 1.063 142 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 142 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 146 E N 1.709 121.941 120.200 0.053 0.000 2.085 146 E HA -0.132 4.218 4.350 0.000 0.000 0.194 146 E C 1.763 178.440 176.600 0.128 0.000 0.994 146 E CA 1.574 58.022 56.400 0.079 0.000 0.801 146 E CB -0.057 29.675 29.700 0.053 0.000 0.743 146 E HN 0.315 nan 8.360 nan 0.000 0.453 147 I N 0.479 121.107 120.570 0.098 0.000 2.163 147 I HA -0.271 3.899 4.170 0.000 0.000 0.240 147 I C 3.154 179.357 176.117 0.143 0.000 1.081 147 I CA 1.489 62.870 61.300 0.135 0.000 1.353 147 I CB -0.575 37.445 38.000 0.034 0.000 1.054 147 I HN 0.175 nan 8.210 nan 0.000 0.407 148 R N 0.534 121.069 120.500 0.057 0.000 2.113 148 R HA -0.243 4.097 4.340 0.000 0.000 0.244 148 R C 2.048 178.399 176.300 0.085 0.000 1.142 148 R CA 1.993 58.113 56.100 0.034 0.000 0.953 148 R CB -1.601 28.707 30.300 0.014 0.000 0.860 148 R HN 0.380 nan 8.270 nan 0.000 0.438 149 E N -0.485 119.781 120.200 0.110 0.000 2.058 149 E HA -0.153 4.197 4.350 0.000 0.000 0.194 149 E C 1.891 178.604 176.600 0.188 0.000 0.997 149 E CA 1.616 58.092 56.400 0.127 0.000 0.801 149 E CB -0.452 29.322 29.700 0.122 0.000 0.746 149 E HN 0.607 nan 8.360 nan 0.000 0.450 150 F N 1.252 121.276 119.950 0.124 0.000 2.126 150 F HA -0.204 4.323 4.527 0.000 0.000 0.299 150 F C 2.156 178.125 175.800 0.281 0.000 1.096 150 F CA 1.620 59.736 58.000 0.193 0.000 1.255 150 F CB -0.466 38.662 39.000 0.214 0.000 0.997 150 F HN -0.010 nan 8.300 nan 0.000 0.479 151 A N 0.277 123.181 122.820 0.141 0.000 1.902 151 A HA -0.226 4.094 4.320 0.000 0.000 0.217 151 A C 2.324 179.949 177.584 0.069 0.000 1.181 151 A CA 1.806 53.919 52.037 0.127 0.000 0.623 151 A CB -0.901 18.146 19.000 0.078 0.000 0.818 151 A HN 0.487 nan 8.150 nan 0.000 0.443 152 K N -0.333 120.099 120.400 0.054 0.000 2.020 152 K HA -0.238 4.082 4.320 0.000 0.000 0.212 152 K C 1.569 178.183 176.600 0.023 0.000 1.050 152 K CA 2.005 58.318 56.287 0.043 0.000 0.929 152 K CB -0.220 32.307 32.500 0.045 0.000 0.714 152 K HN 0.444 nan 8.250 nan 0.000 0.443 153 N N -0.162 118.537 118.700 -0.002 0.000 2.409 153 N HA -0.103 4.637 4.740 0.000 0.000 0.179 153 N C 1.414 176.870 175.510 -0.089 0.000 1.032 153 N CA 0.674 53.710 53.050 -0.024 0.000 0.898 153 N CB -0.276 38.229 38.487 0.029 0.000 0.971 153 N HN 0.196 nan 8.380 nan 0.000 0.441 154 F N 2.147 121.885 119.950 -0.354 0.000 2.075 154 F HA -0.114 4.413 4.527 0.000 0.000 0.297 154 F C 2.254 177.970 175.800 -0.140 0.000 1.113 154 F CA 1.487 59.268 58.000 -0.364 0.000 1.218 154 F CB -0.044 38.623 39.000 -0.555 0.000 0.984 154 F HN -0.132 nan 8.300 nan 0.000 0.472 155 K N 0.623 121.067 120.400 0.074 0.000 1.991 155 K HA -0.230 4.090 4.320 0.000 0.000 0.212 155 K C 2.226 178.783 176.600 -0.072 0.000 1.049 155 K CA 2.266 58.571 56.287 0.030 0.000 0.932 155 K CB -0.694 31.862 32.500 0.094 0.000 0.717 155 K HN 0.350 nan 8.250 nan 0.000 0.441 156 I N 0.836 121.378 120.570 -0.046 0.000 2.147 156 I HA -0.413 3.757 4.170 0.000 0.000 0.245 156 I C 2.501 178.565 176.117 -0.087 0.000 1.059 156 I CA 1.753 63.023 61.300 -0.049 0.000 1.320 156 I CB -0.115 37.868 38.000 -0.029 0.000 1.021 156 I HN 0.252 nan 8.210 nan 0.000 0.415 157 R N -0.600 119.811 120.500 -0.149 0.000 2.093 157 R HA -0.080 4.260 4.340 0.000 0.000 0.224 157 R C 2.407 178.589 176.300 -0.196 0.000 1.101 157 R CA 0.810 56.814 56.100 -0.161 0.000 0.979 157 R CB -0.326 29.876 30.300 -0.162 0.000 0.877 157 R HN 0.320 nan 8.270 nan 0.000 0.441 158 R N 1.284 121.583 120.500 -0.335 0.000 2.091 158 R HA -0.112 4.228 4.340 0.000 0.000 0.238 158 R C 1.992 178.234 176.300 -0.097 0.000 1.136 158 R CA 1.330 57.280 56.100 -0.251 0.000 0.959 158 R CB -0.224 29.859 30.300 -0.360 0.000 0.856 158 R HN 0.192 nan 8.270 nan 0.000 0.437 159 L N 0.094 121.266 121.223 -0.085 0.000 2.056 159 L HA -0.101 4.239 4.340 0.000 0.000 0.207 159 L C 2.513 179.364 176.870 -0.031 0.000 1.078 159 L CA 1.172 55.989 54.840 -0.037 0.000 0.749 159 L CB -0.334 41.709 42.059 -0.026 0.000 0.901 159 L HN 0.198 nan 8.230 nan 0.000 0.433 160 S N 0.107 115.780 115.700 -0.045 0.000 2.383 160 S HA -0.115 4.355 4.470 0.000 0.000 0.229 160 S C 1.506 176.088 174.600 -0.030 0.000 1.030 160 S CA 1.045 59.223 58.200 -0.035 0.000 1.002 160 S CB -0.167 63.008 63.200 -0.042 0.000 0.829 160 S HN 0.166 nan 8.310 nan 0.000 0.467 161 L N 1.215 122.419 121.223 -0.031 0.000 2.645 161 L HA 0.276 4.616 4.340 0.000 0.000 0.235 161 L C 1.505 178.380 176.870 0.008 0.000 1.150 161 L CA 0.101 54.933 54.840 -0.014 0.000 0.911 161 L CB -1.534 40.522 42.059 -0.005 0.000 1.077 161 L HN 0.347 nan 8.230 nan 0.000 0.438 162 G N 0.636 109.437 108.800 0.001 0.000 2.421 162 G HA2 -0.287 3.673 3.960 0.000 0.000 0.300 162 G HA3 -0.287 3.673 3.960 0.000 0.000 0.300 162 G C 0.112 175.029 174.900 0.028 0.000 0.974 162 G CA 0.296 45.403 45.100 0.011 0.000 1.062 162 G HN 0.339 nan 8.290 nan 0.000 0.514 163 L N 0.803 122.047 121.223 0.035 0.000 2.322 163 L HA 0.499 4.839 4.340 0.000 0.000 0.281 163 L C 1.231 178.128 176.870 0.045 0.000 1.014 163 L CA -0.769 54.107 54.840 0.061 0.000 0.815 163 L CB 1.695 43.823 42.059 0.116 0.000 1.247 163 L HN 0.346 nan 8.230 nan 0.000 0.421 164 T N -1.308 113.272 114.554 0.044 0.000 2.855 164 T HA 0.037 4.387 4.350 0.000 0.000 0.314 164 T C 0.912 175.638 174.700 0.043 0.000 1.077 164 T CA -0.358 61.764 62.100 0.037 0.000 1.095 164 T CB 0.918 69.805 68.868 0.031 0.000 0.987 164 T HN 0.647 nan 8.240 nan 0.000 0.546 165 Q N 0.513 120.340 119.800 0.045 0.000 2.135 165 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 165 Q C 2.672 178.683 176.000 0.018 0.000 0.981 165 Q CA 1.954 57.786 55.803 0.047 0.000 0.856 165 Q CB -0.611 28.157 28.738 0.051 0.000 0.902 165 Q HN 1.020 nan 8.270 nan 0.000 0.425 166 T N -1.840 112.724 114.554 0.017 0.000 2.867 166 T HA -0.152 4.198 4.350 0.000 0.000 0.268 166 T C 1.754 176.456 174.700 0.003 0.000 1.057 166 T CA 0.982 63.085 62.100 0.006 0.000 1.136 166 T CB -0.039 68.835 68.868 0.009 0.000 0.874 166 T HN 0.235 nan 8.240 nan 0.000 0.466 167 Q N 0.376 120.188 119.800 0.019 0.000 2.046 167 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 167 Q C 2.650 178.659 176.000 0.014 0.000 0.975 167 Q CA 1.496 57.321 55.803 0.036 0.000 0.836 167 Q CB -0.311 28.470 28.738 0.073 0.000 0.896 167 Q HN 0.471 nan 8.270 nan 0.000 0.428 168 V N 0.254 120.151 119.914 -0.027 0.000 2.358 168 V HA -0.179 3.941 4.120 0.000 0.000 0.246 168 V C 2.231 178.165 176.094 -0.266 0.000 1.047 168 V CA 1.948 64.112 62.300 -0.226 0.000 1.035 168 V CB -1.113 30.583 31.823 -0.213 0.000 0.658 168 V HN 0.507 nan 8.190 nan 0.000 0.452 169 G N -0.756 107.967 108.800 -0.128 0.000 2.422 169 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 169 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 169 G C 1.495 176.344 174.900 -0.085 0.000 1.146 169 G CA 1.029 46.071 45.100 -0.097 0.000 0.769 169 G HN 0.510 nan 8.290 nan 0.000 0.547 170 Q N 0.914 120.679 119.800 -0.060 0.000 2.112 170 Q HA 0.066 4.406 4.340 0.000 0.000 0.206 170 Q C 1.688 177.656 176.000 -0.053 0.000 0.987 170 Q CA 1.416 57.197 55.803 -0.037 0.000 0.858 170 Q CB -0.502 28.229 28.738 -0.012 0.000 0.905 170 Q HN 0.487 nan 8.270 nan 0.000 0.420 174 A N 0.784 123.585 122.820 -0.031 0.000 2.235 174 A HA 0.524 4.844 4.320 0.000 0.000 0.208 174 A C 1.794 179.365 177.584 -0.020 0.000 1.172 174 A CA 1.361 53.386 52.037 -0.021 0.000 0.786 174 A CB -0.553 18.433 19.000 -0.023 0.000 0.804 174 A HN 0.520 nan 8.150 nan 0.000 0.479 175 T N -1.759 112.774 114.554 -0.035 0.000 3.080 175 T HA 0.157 4.507 4.350 0.000 0.000 0.280 175 T C 0.604 175.273 174.700 -0.051 0.000 0.926 175 T CA 0.156 62.239 62.100 -0.027 0.000 0.883 175 T CB 0.329 69.195 68.868 -0.005 0.000 1.194 175 T HN 0.369 nan 8.240 nan 0.000 0.541 176 E N 0.367 120.524 120.200 -0.073 0.000 2.703 176 E HA 0.352 4.702 4.350 0.000 0.000 0.214 176 E C 0.642 177.298 176.600 0.094 0.000 0.944 176 E CA 0.332 56.674 56.400 -0.096 0.000 1.299 176 E CB 1.559 30.968 29.700 -0.486 0.000 1.189 176 E HN 0.457 nan 8.360 nan 0.000 0.597 177 G N 2.541 111.395 108.800 0.089 0.000 2.663 177 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 177 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 177 G C -2.563 172.413 174.900 0.127 0.000 1.288 177 G CA -0.543 44.622 45.100 0.108 0.000 0.836 177 G HN -0.119 nan 8.290 nan 0.000 0.584 178 P HA 0.233 nan 4.420 nan 0.000 0.247 178 P C 1.524 178.813 177.300 -0.019 0.000 1.225 178 P CA 1.355 64.468 63.100 0.022 0.000 0.768 178 P CB 0.151 31.853 31.700 0.003 0.000 1.020 179 A N -1.543 121.258 122.820 -0.031 0.000 2.119 179 A HA -0.092 4.228 4.320 0.000 0.000 0.217 179 A C 0.799 178.098 177.584 -0.474 0.000 1.153 179 A CA 0.924 52.811 52.037 -0.250 0.000 0.692 179 A CB -1.123 17.681 19.000 -0.326 0.000 0.799 179 A HN 0.198 nan 8.150 nan 0.000 0.458 180 Y N 0.675 120.929 120.300 -0.076 0.000 2.736 180 Y HA 0.236 4.786 4.550 0.000 0.000 0.293 180 Y C 1.136 176.962 175.900 -0.123 0.000 1.062 180 Y CA -0.241 57.786 58.100 -0.121 0.000 1.247 180 Y CB 0.112 38.478 38.460 -0.156 0.000 1.200 180 Y HN 0.317 nan 8.280 nan 0.000 0.552 181 S N -0.904 114.781 115.700 -0.026 0.000 2.608 181 S HA -0.032 4.438 4.470 0.000 0.000 0.261 181 S C 1.544 176.124 174.600 -0.034 0.000 1.314 181 S CA -0.532 57.651 58.200 -0.027 0.000 0.992 181 S CB 1.154 64.335 63.200 -0.031 0.000 0.935 181 S HN 0.518 nan 8.310 nan 0.000 0.564 182 Q N 1.158 120.943 119.800 -0.025 0.000 2.077 182 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 182 Q C 2.170 178.163 176.000 -0.010 0.000 0.989 182 Q CA 2.750 58.544 55.803 -0.015 0.000 0.853 182 Q CB -0.939 27.795 28.738 -0.007 0.000 0.907 182 Q HN 0.960 nan 8.270 nan 0.000 0.418 183 S N -0.496 115.196 115.700 -0.014 0.000 2.453 183 S HA 0.072 4.542 4.470 0.000 0.000 0.231 183 S C 2.033 176.624 174.600 -0.015 0.000 1.005 183 S CA 0.857 59.051 58.200 -0.010 0.000 0.949 183 S CB -0.190 63.003 63.200 -0.011 0.000 0.774 183 S HN 0.479 nan 8.310 nan 0.000 0.510 184 A N 2.705 125.505 122.820 -0.034 0.000 1.873 184 A HA 0.099 4.419 4.320 0.000 0.000 0.215 184 A C 2.219 179.793 177.584 -0.016 0.000 1.186 184 A CA 1.402 53.411 52.037 -0.047 0.000 0.616 184 A CB -0.721 18.212 19.000 -0.111 0.000 0.823 184 A HN 0.545 nan 8.150 nan 0.000 0.442 185 I N 0.097 120.645 120.570 -0.036 0.000 2.151 185 I HA -0.223 3.947 4.170 0.000 0.000 0.243 185 I C 2.756 178.900 176.117 0.045 0.000 1.080 185 I CA 1.993 63.271 61.300 -0.036 0.000 1.339 185 I CB -1.501 36.489 38.000 -0.016 0.000 1.039 185 I HN 0.442 nan 8.210 nan 0.000 0.409 186 S N 0.555 116.279 115.700 0.040 0.000 2.370 186 S HA -0.199 4.271 4.470 0.000 0.000 0.226 186 S C 2.219 176.850 174.600 0.051 0.000 1.033 186 S CA 1.422 59.652 58.200 0.049 0.000 1.011 186 S CB -0.111 63.106 63.200 0.028 0.000 0.852 186 S HN 0.378 nan 8.310 nan 0.000 0.457 187 R N -1.085 119.439 120.500 0.039 0.000 2.093 187 R HA 0.065 4.405 4.340 0.000 0.000 0.224 187 R C 2.079 178.398 176.300 0.032 0.000 1.101 187 R CA 1.327 57.440 56.100 0.020 0.000 0.979 187 R CB -0.460 29.839 30.300 -0.002 0.000 0.877 187 R HN 0.524 nan 8.270 nan 0.000 0.441 188 F N 2.216 122.114 119.950 -0.087 0.000 2.095 188 F HA -0.191 4.336 4.527 0.000 0.000 0.298 188 F C 1.826 177.575 175.800 -0.085 0.000 1.104 188 F CA 1.669 59.606 58.000 -0.105 0.000 1.232 188 F CB -0.073 38.820 39.000 -0.179 0.000 0.987 188 F HN -0.029 nan 8.300 nan 0.000 0.475 189 E N -0.126 120.237 120.200 0.273 0.000 2.204 189 E HA -0.204 4.146 4.350 0.000 0.000 0.195 189 E C 1.770 178.413 176.600 0.073 0.000 0.990 189 E CA 1.137 57.660 56.400 0.204 0.000 0.821 189 E CB -0.152 29.663 29.700 0.192 0.000 0.750 189 E HN 0.482 nan 8.360 nan 0.000 0.477 190 K N 0.280 120.696 120.400 0.027 0.000 2.444 190 K HA 0.120 4.440 4.320 0.000 0.000 0.193 190 K C 0.355 176.925 176.600 -0.051 0.000 1.024 190 K CA 0.004 56.287 56.287 -0.006 0.000 1.077 190 K CB 0.416 32.914 32.500 -0.003 0.000 0.833 190 K HN 0.066 nan 8.250 nan 0.000 0.517 191 L N 1.760 122.914 121.223 -0.114 0.000 3.717 191 L HA -0.215 4.125 4.340 0.000 0.000 0.414 191 L C -0.213 176.588 176.870 -0.116 0.000 1.228 191 L CA 0.250 54.989 54.840 -0.168 0.000 0.918 191 L CB -1.372 40.607 42.059 -0.132 0.000 1.865 191 L HN 0.265 nan 8.230 nan 0.000 0.922 192 D N 1.458 121.804 120.400 -0.091 0.000 3.168 192 D HA 0.453 5.093 4.640 0.000 0.000 0.255 192 D C 0.344 176.601 176.300 -0.072 0.000 1.314 192 D CA -0.049 53.913 54.000 -0.064 0.000 0.900 192 D CB -0.012 40.766 40.800 -0.038 0.000 1.072 192 D HN 0.526 nan 8.370 nan 0.000 0.487 193 I N -3.293 117.218 120.570 -0.099 0.000 3.354 193 I HA 0.551 4.721 4.170 0.000 0.000 0.316 193 I C -0.101 175.966 176.117 -0.082 0.000 1.182 193 I CA -1.177 60.070 61.300 -0.088 0.000 0.942 193 I CB 1.621 39.562 38.000 -0.099 0.000 1.299 193 I HN -0.116 nan 8.210 nan 0.000 0.473 194 T N -1.468 113.047 114.554 -0.065 0.000 2.910 194 T HA 0.401 4.751 4.350 0.000 0.000 0.293 194 T C -2.021 172.643 174.700 -0.060 0.000 1.015 194 T CA -1.482 60.585 62.100 -0.054 0.000 1.094 194 T CB 1.133 69.977 68.868 -0.040 0.000 0.968 194 T HN 0.472 nan 8.240 nan 0.000 0.521 195 P HA -0.083 nan 4.420 nan 0.000 0.216 195 P C 1.912 179.192 177.300 -0.034 0.000 1.153 195 P CA 2.113 65.184 63.100 -0.049 0.000 0.858 195 P CB -0.252 31.427 31.700 -0.035 0.000 0.789 196 K N -0.241 120.143 120.400 -0.026 0.000 2.032 196 K HA -0.156 4.164 4.320 0.000 0.000 0.209 196 K C 2.329 178.922 176.600 -0.013 0.000 1.048 196 K CA 2.344 58.621 56.287 -0.016 0.000 0.927 196 K CB -1.781 30.710 32.500 -0.015 0.000 0.712 196 K HN 0.099 nan 8.250 nan 0.000 0.441 197 S N 0.157 115.843 115.700 -0.023 0.000 2.348 197 S HA -0.014 4.456 4.470 0.000 0.000 0.221 197 S C 2.547 177.155 174.600 0.013 0.000 1.033 197 S CA 1.255 59.444 58.200 -0.018 0.000 1.010 197 S CB -0.489 62.689 63.200 -0.036 0.000 0.891 197 S HN 0.819 nan 8.310 nan 0.000 0.442 198 A N 1.018 123.827 122.820 -0.019 0.000 1.902 198 A HA -0.216 4.104 4.320 0.000 0.000 0.217 198 A C 2.088 179.727 177.584 0.090 0.000 1.181 198 A CA 1.878 53.909 52.037 -0.010 0.000 0.623 198 A CB -0.791 18.086 19.000 -0.205 0.000 0.818 198 A HN 0.570 nan 8.150 nan 0.000 0.443 199 Q N -0.139 119.679 119.800 0.030 0.000 2.096 199 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 199 Q C 2.135 178.162 176.000 0.045 0.000 0.982 199 Q CA 2.246 58.066 55.803 0.029 0.000 0.850 199 Q CB -0.180 28.562 28.738 0.006 0.000 0.901 199 Q HN 0.748 nan 8.270 nan 0.000 0.422 200 K N -0.049 120.380 120.400 0.048 0.000 2.057 200 K HA -0.148 4.172 4.320 0.000 0.000 0.207 200 K C 1.956 178.616 176.600 0.100 0.000 1.049 200 K CA 1.256 57.577 56.287 0.056 0.000 0.931 200 K CB -0.140 32.381 32.500 0.035 0.000 0.714 200 K HN 0.252 nan 8.250 nan 0.000 0.440 201 L N 1.115 122.423 121.223 0.140 0.000 2.044 201 L HA -0.110 4.230 4.340 0.000 0.000 0.205 201 L C 2.775 179.741 176.870 0.161 0.000 1.075 201 L CA 1.473 56.429 54.840 0.193 0.000 0.747 201 L CB -0.615 41.583 42.059 0.232 0.000 0.903 201 L HN 0.322 nan 8.230 nan 0.000 0.435 202 K N 0.513 121.029 120.400 0.193 0.000 2.097 202 K HA -0.236 4.084 4.320 0.000 0.000 0.214 202 K C -0.604 175.844 176.600 -0.254 0.000 1.052 202 K CA 2.348 58.593 56.287 -0.070 0.000 0.932 202 K CB -0.907 31.503 32.500 -0.150 0.000 0.716 202 K HN 0.218 nan 8.250 nan 0.000 0.455 203 P HA -0.082 nan 4.420 nan 0.000 0.216 203 P C 1.474 178.772 177.300 -0.004 0.000 1.153 203 P CA 0.987 64.039 63.100 -0.080 0.000 0.844 203 P CB 0.011 31.694 31.700 -0.028 0.000 0.787 204 V N -0.011 119.928 119.914 0.041 0.000 2.358 204 V HA -0.209 3.911 4.120 0.000 0.000 0.246 204 V C 2.582 178.714 176.094 0.065 0.000 1.047 204 V CA 1.510 63.830 62.300 0.034 0.000 1.035 204 V CB -1.490 30.347 31.823 0.024 0.000 0.658 204 V HN 0.011 nan 8.190 nan 0.000 0.452 205 L N 0.105 121.391 121.223 0.106 0.000 2.012 205 L HA -0.243 4.097 4.340 0.000 0.000 0.210 205 L C 2.675 179.812 176.870 0.446 0.000 1.073 205 L CA 2.265 57.236 54.840 0.218 0.000 0.748 205 L CB -0.697 41.396 42.059 0.058 0.000 0.891 205 L HN 0.445 nan 8.230 nan 0.000 0.431 206 E N 0.927 121.340 120.200 0.355 0.000 2.058 206 E HA -0.300 4.050 4.350 0.000 0.000 0.194 206 E C 2.439 179.194 176.600 0.258 0.000 0.997 206 E CA 2.079 58.685 56.400 0.343 0.000 0.801 206 E CB 0.044 29.816 29.700 0.120 0.000 0.746 206 E HN 0.418 nan 8.360 nan 0.000 0.450 207 K N 0.648 121.160 120.400 0.188 0.000 2.009 207 K HA -0.222 4.098 4.320 0.000 0.000 0.210 207 K C 1.540 178.269 176.600 0.215 0.000 1.049 207 K CA 1.747 58.125 56.287 0.152 0.000 0.929 207 K CB -1.837 30.730 32.500 0.112 0.000 0.714 207 K HN 0.572 nan 8.250 nan 0.000 0.440 208 W N 0.473 121.831 121.300 0.097 0.000 2.374 208 W HA -0.044 4.616 4.660 0.000 0.000 0.288 208 W C 1.785 178.419 176.519 0.193 0.000 1.218 208 W CA 1.296 58.735 57.345 0.157 0.000 1.245 208 W CB 0.006 29.523 29.460 0.094 0.000 1.126 208 W HN 0.260 nan 8.180 nan 0.000 0.545 209 L N 0.559 122.085 121.223 0.505 0.000 2.005 209 L HA -0.251 4.089 4.340 0.000 0.000 0.207 209 L C 2.007 178.875 176.870 -0.003 0.000 1.072 209 L CA 2.251 57.272 54.840 0.301 0.000 0.744 209 L CB -0.850 41.412 42.059 0.340 0.000 0.895 209 L HN 0.034 nan 8.230 nan 0.000 0.433 210 N N -0.508 118.211 118.700 0.031 0.000 2.104 210 N HA -0.273 4.467 4.740 0.000 0.000 0.190 210 N C 1.649 177.048 175.510 -0.186 0.000 1.024 210 N CA 1.267 54.285 53.050 -0.054 0.000 0.853 210 N CB -0.026 38.460 38.487 -0.003 0.000 1.008 210 N HN 0.224 nan 8.380 nan 0.000 0.424 211 E N 0.446 120.513 120.200 -0.222 0.000 2.097 211 E HA -0.161 4.189 4.350 0.000 0.000 0.196 211 E C 1.767 177.849 176.600 -0.863 0.000 1.000 211 E CA 1.469 57.611 56.400 -0.431 0.000 0.804 211 E CB -0.105 29.445 29.700 -0.250 0.000 0.740 211 E HN 0.442 nan 8.360 nan 0.000 0.454 212 A N 0.071 122.423 122.820 -0.780 0.000 2.021 212 A HA -0.071 4.249 4.320 0.000 0.000 0.216 212 A C 1.834 179.143 177.584 -0.460 0.000 1.163 212 A CA 1.050 52.610 52.037 -0.795 0.000 0.676 212 A CB -0.248 18.310 19.000 -0.738 0.000 0.818 212 A HN 0.228 nan 8.150 nan 0.000 0.453 213 E N -0.173 119.836 120.200 -0.318 0.000 2.208 213 E HA -0.086 4.264 4.350 0.000 0.000 0.193 213 E C 1.874 178.343 176.600 -0.219 0.000 0.988 213 E CA 0.491 56.768 56.400 -0.205 0.000 0.828 213 E CB -0.126 29.496 29.700 -0.130 0.000 0.763 213 E HN 0.502 nan 8.360 nan 0.000 0.478 214 L N 1.230 122.282 121.223 -0.285 0.000 1.988 214 L HA -0.139 4.201 4.340 0.000 0.000 0.207 214 L C 2.072 178.771 176.870 -0.284 0.000 1.071 214 L CA 1.645 56.328 54.840 -0.261 0.000 0.744 214 L CB -0.368 41.523 42.059 -0.281 0.000 0.893 214 L HN 0.093 nan 8.230 nan 0.000 0.433 215 R N 0.144 120.381 120.500 -0.437 0.000 2.249 215 R HA -0.175 4.165 4.340 0.000 0.000 0.230 215 R C 1.791 177.959 176.300 -0.220 0.000 1.121 215 R CA 1.096 56.974 56.100 -0.370 0.000 0.997 215 R CB -0.963 28.989 30.300 -0.579 0.000 0.867 215 R HN 0.530 nan 8.270 nan 0.000 0.465 216 N N 0.842 119.417 118.700 -0.209 0.000 2.132 216 N HA -0.155 4.585 4.740 0.000 0.000 0.187 216 N C 2.106 177.557 175.510 -0.098 0.000 1.038 216 N CA 2.051 55.025 53.050 -0.127 0.000 0.846 216 N CB -0.276 38.139 38.487 -0.118 0.000 1.012 216 N HN 0.251 nan 8.380 nan 0.000 0.429 217 Q N 0.861 120.598 119.800 -0.104 0.000 2.181 217 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 217 Q C 1.937 177.893 176.000 -0.074 0.000 0.980 217 Q CA 2.051 57.807 55.803 -0.080 0.000 0.862 217 Q CB -1.261 27.429 28.738 -0.080 0.000 0.905 217 Q HN 0.747 nan 8.270 nan 0.000 0.429 218 E N -0.889 119.255 120.200 -0.093 0.000 2.331 218 E HA 0.159 4.509 4.350 0.000 0.000 0.199 218 E C 0.466 177.030 176.600 -0.059 0.000 1.008 218 E CA 0.439 56.790 56.400 -0.081 0.000 0.843 218 E CB -0.221 29.416 29.700 -0.106 0.000 0.761 218 E HN 0.821 nan 8.360 nan 0.000 0.507 219 G N -2.062 106.705 108.800 -0.056 0.000 2.931 219 G HA2 -0.036 3.924 3.960 0.000 0.000 0.675 219 G HA3 -0.036 3.924 3.960 0.000 0.000 0.675 219 G C 0.097 174.977 174.900 -0.034 0.000 1.339 219 G CA -0.068 45.009 45.100 -0.038 0.000 0.866 219 G HN 0.192 nan 8.290 nan 0.000 0.616 220 Q N 0.846 120.631 119.800 -0.024 0.000 2.234 220 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 220 Q C 2.431 178.430 176.000 -0.002 0.000 0.980 220 Q CA 2.322 58.117 55.803 -0.014 0.000 0.869 220 Q CB -0.370 28.363 28.738 -0.008 0.000 0.912 220 Q HN 1.043 nan 8.270 nan 0.000 0.436 221 Q N 0.048 119.847 119.800 -0.002 0.000 2.119 221 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 221 Q C 1.571 177.578 176.000 0.013 0.000 0.972 221 Q CA 1.799 57.606 55.803 0.007 0.000 0.847 221 Q CB -0.230 28.509 28.738 0.003 0.000 0.903 221 Q HN 0.877 nan 8.270 nan 0.000 0.433 222 N N 0.232 118.932 118.700 -0.001 0.000 2.120 222 N HA -0.039 4.701 4.740 0.000 0.000 0.188 222 N C 1.131 176.657 175.510 0.026 0.000 1.024 222 N CA 0.206 53.255 53.050 -0.000 0.000 0.852 222 N CB 0.088 38.551 38.487 -0.039 0.000 1.003 222 N HN 0.165 nan 8.380 nan 0.000 0.424 226 F N 2.449 122.390 119.950 -0.015 0.000 2.408 226 F HA 0.067 4.594 4.527 0.000 0.000 0.300 226 F C 0.608 176.432 175.800 0.039 0.000 1.090 226 F CA 0.845 58.829 58.000 -0.027 0.000 1.427 226 F CB 0.414 39.352 39.000 -0.104 0.000 1.070 226 F HN -0.218 nan 8.300 nan 0.000 0.549 227 V N 0.000 119.922 119.914 0.013 0.000 2.409 227 V HA 0.000 4.120 4.120 0.000 0.000 0.244 227 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 227 V CB 0.000 31.888 31.823 0.109 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556