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_P DATA FIRST_RESID 143 DATA SEQUENCE NXEEIREFAK NFKIRRLSLG LTQTQVGQAX TATEGPAYSQ SAISRFEKLD DATA SEQUENCE ITPKSAQKLK PVLEKWLNEA ELRNQEGQQN L 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 0.000 175.512 175.510 0.003 0.000 1.280 143 N CA 0.000 53.052 53.050 0.003 0.000 0.885 143 N CB 0.000 nan 38.487 nan 0.000 1.341 146 E N 2.242 122.467 120.200 0.042 0.000 2.086 146 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 146 E C 1.896 178.556 176.600 0.100 0.000 1.012 146 E CA 2.137 58.575 56.400 0.063 0.000 0.812 146 E CB -0.090 29.635 29.700 0.041 0.000 0.743 146 E HN 0.351 nan 8.360 nan 0.000 0.453 147 I N 0.081 120.692 120.570 0.069 0.000 2.406 147 I HA -0.156 4.014 4.170 -0.000 0.000 0.249 147 I C 3.155 179.330 176.117 0.096 0.000 1.122 147 I CA 1.045 62.399 61.300 0.089 0.000 1.431 147 I CB -0.996 37.013 38.000 0.015 0.000 1.087 147 I HN 0.107 nan 8.210 nan 0.000 0.424 148 R N 1.234 121.755 120.500 0.035 0.000 2.080 148 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 148 R C 2.085 178.421 176.300 0.059 0.000 1.137 148 R CA 1.851 57.957 56.100 0.010 0.000 0.943 148 R CB -1.532 28.767 30.300 -0.002 0.000 0.846 148 R HN 0.346 nan 8.270 nan 0.000 0.431 149 E N -0.304 119.947 120.200 0.086 0.000 2.118 149 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 149 E C 1.828 178.519 176.600 0.153 0.000 0.992 149 E CA 1.448 57.908 56.400 0.099 0.000 0.804 149 E CB -0.457 29.299 29.700 0.094 0.000 0.741 149 E HN 0.627 nan 8.360 nan 0.000 0.458 150 F N 1.100 121.101 119.950 0.086 0.000 2.171 150 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 150 F C 2.116 178.049 175.800 0.221 0.000 1.090 150 F CA 1.537 59.628 58.000 0.153 0.000 1.293 150 F CB -0.211 38.893 39.000 0.173 0.000 1.013 150 F HN -0.009 nan 8.300 nan 0.000 0.486 151 A N 0.487 123.403 122.820 0.160 0.000 1.855 151 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 151 A C 2.286 179.910 177.584 0.067 0.000 1.191 151 A CA 1.692 53.787 52.037 0.097 0.000 0.613 151 A CB -0.989 17.973 19.000 -0.064 0.000 0.829 151 A HN 0.448 nan 8.150 nan 0.000 0.442 152 K N -0.355 120.067 120.400 0.036 0.000 2.049 152 K HA -0.303 4.017 4.320 -0.000 0.000 0.219 152 K C 1.623 178.230 176.600 0.012 0.000 1.056 152 K CA 2.298 58.601 56.287 0.027 0.000 0.946 152 K CB -0.308 32.206 32.500 0.023 0.000 0.723 152 K HN 0.484 nan 8.250 nan 0.000 0.453 153 N N -0.205 118.482 118.700 -0.022 0.000 2.331 153 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 153 N C 1.506 176.955 175.510 -0.103 0.000 1.019 153 N CA 0.944 53.960 53.050 -0.056 0.000 0.881 153 N CB -0.399 38.061 38.487 -0.046 0.000 0.972 153 N HN 0.263 nan 8.380 nan 0.000 0.435 154 F N 2.493 122.249 119.950 -0.324 0.000 2.069 154 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 154 F C 2.214 177.953 175.800 -0.103 0.000 1.113 154 F CA 1.496 59.315 58.000 -0.302 0.000 1.214 154 F CB -0.073 38.713 39.000 -0.357 0.000 0.978 154 F HN -0.170 nan 8.300 nan 0.000 0.474 155 K N 1.086 121.529 120.400 0.072 0.000 2.000 155 K HA -0.246 4.074 4.320 -0.000 0.000 0.218 155 K C 2.179 178.702 176.600 -0.130 0.000 1.053 155 K CA 2.435 58.723 56.287 0.003 0.000 0.946 155 K CB -0.952 31.606 32.500 0.097 0.000 0.723 155 K HN 0.427 nan 8.250 nan 0.000 0.446 156 I N 0.755 121.276 120.570 -0.081 0.000 2.109 156 I HA -0.403 3.767 4.170 -0.000 0.000 0.233 156 I C 2.466 178.510 176.117 -0.121 0.000 1.005 156 I CA 1.859 63.111 61.300 -0.080 0.000 1.294 156 I CB -0.364 37.603 38.000 -0.055 0.000 1.005 156 I HN 0.265 nan 8.210 nan 0.000 0.392 157 R N -0.141 120.267 120.500 -0.154 0.000 2.249 157 R HA -0.177 4.163 4.340 -0.000 0.000 0.230 157 R C 2.310 178.490 176.300 -0.200 0.000 1.121 157 R CA 0.867 56.877 56.100 -0.151 0.000 0.997 157 R CB -0.393 29.825 30.300 -0.136 0.000 0.867 157 R HN 0.400 nan 8.270 nan 0.000 0.465 158 R N 0.703 121.015 120.500 -0.313 0.000 2.153 158 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 158 R C 1.820 178.033 176.300 -0.144 0.000 1.072 158 R CA 0.719 56.636 56.100 -0.304 0.000 0.990 158 R CB 0.133 30.136 30.300 -0.495 0.000 0.889 158 R HN 0.206 nan 8.270 nan 0.000 0.452 159 L N -0.555 120.597 121.223 -0.117 0.000 2.127 159 L HA 0.003 4.343 4.340 -0.000 0.000 0.203 159 L C 2.262 179.102 176.870 -0.050 0.000 1.080 159 L CA 0.692 55.493 54.840 -0.064 0.000 0.768 159 L CB -0.271 41.758 42.059 -0.049 0.000 0.924 159 L HN 0.101 nan 8.230 nan 0.000 0.444 160 S N 0.549 116.216 115.700 -0.056 0.000 2.402 160 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 160 S C 1.615 176.191 174.600 -0.038 0.000 1.030 160 S CA 1.243 59.417 58.200 -0.043 0.000 1.003 160 S CB -0.242 62.931 63.200 -0.044 0.000 0.813 160 S HN 0.170 nan 8.310 nan 0.000 0.477 161 L N 0.974 122.169 121.223 -0.046 0.000 2.627 161 L HA 0.269 4.609 4.340 -0.000 0.000 0.233 161 L C 1.547 178.405 176.870 -0.019 0.000 1.144 161 L CA 0.314 55.133 54.840 -0.033 0.000 0.892 161 L CB -1.476 40.563 42.059 -0.033 0.000 1.039 161 L HN 0.387 nan 8.230 nan 0.000 0.442 162 G N 0.485 109.272 108.800 -0.022 0.000 2.366 162 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.299 162 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.299 162 G C 0.040 174.940 174.900 -0.000 0.000 1.020 162 G CA 0.333 45.426 45.100 -0.011 0.000 1.026 162 G HN 0.317 nan 8.290 nan 0.000 0.512 163 L N 0.219 121.440 121.223 -0.004 0.000 2.334 163 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 163 L C 0.986 177.862 176.870 0.010 0.000 1.013 163 L CA -0.719 54.131 54.840 0.017 0.000 0.816 163 L CB 2.105 44.191 42.059 0.046 0.000 1.278 163 L HN 0.318 nan 8.230 nan 0.000 0.431 164 T N -2.128 112.441 114.554 0.024 0.000 2.909 164 T HA 0.226 4.576 4.350 -0.000 0.000 0.286 164 T C 0.729 175.450 174.700 0.036 0.000 1.002 164 T CA -0.733 61.383 62.100 0.026 0.000 1.074 164 T CB 1.523 70.406 68.868 0.025 0.000 0.984 164 T HN 0.633 nan 8.240 nan 0.000 0.495 165 Q N 0.859 120.686 119.800 0.046 0.000 2.133 165 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 165 Q C 2.566 178.588 176.000 0.037 0.000 0.991 165 Q CA 2.240 58.081 55.803 0.064 0.000 0.867 165 Q CB -0.756 28.026 28.738 0.073 0.000 0.911 165 Q HN 1.022 nan 8.270 nan 0.000 0.417 166 T N -1.520 113.051 114.554 0.029 0.000 2.746 166 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 166 T C 1.788 176.500 174.700 0.019 0.000 1.039 166 T CA 1.395 63.508 62.100 0.021 0.000 1.142 166 T CB -0.204 68.676 68.868 0.020 0.000 0.866 166 T HN 0.276 nan 8.240 nan 0.000 0.444 167 Q N 0.454 120.272 119.800 0.030 0.000 2.020 167 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 167 Q C 2.710 178.732 176.000 0.037 0.000 0.982 167 Q CA 1.778 57.609 55.803 0.047 0.000 0.838 167 Q CB -0.520 28.258 28.738 0.067 0.000 0.899 167 Q HN 0.449 nan 8.270 nan 0.000 0.423 168 V N 0.522 120.439 119.914 0.007 0.000 2.287 168 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 168 V C 2.230 178.199 176.094 -0.209 0.000 1.053 168 V CA 2.060 64.274 62.300 -0.144 0.000 1.027 168 V CB -1.346 30.409 31.823 -0.114 0.000 0.646 168 V HN 0.588 nan 8.190 nan 0.000 0.447 169 G N -1.115 107.630 108.800 -0.091 0.000 2.459 169 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.217 169 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.217 169 G C 1.496 176.363 174.900 -0.055 0.000 1.183 169 G CA 1.183 46.242 45.100 -0.068 0.000 0.776 169 G HN 0.487 nan 8.290 nan 0.000 0.552 170 Q N 0.833 120.620 119.800 -0.022 0.000 2.112 170 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 170 Q C 1.846 177.852 176.000 0.011 0.000 0.987 170 Q CA 1.202 57.007 55.803 0.004 0.000 0.858 170 Q CB -0.645 28.107 28.738 0.023 0.000 0.905 170 Q HN 0.537 nan 8.270 nan 0.000 0.420 174 A N 1.155 123.980 122.820 0.009 0.000 1.972 174 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 174 A C 2.406 180.005 177.584 0.024 0.000 1.169 174 A CA 2.655 54.706 52.037 0.024 0.000 0.635 174 A CB -1.078 17.945 19.000 0.039 0.000 0.810 174 A HN 0.671 nan 8.150 nan 0.000 0.446 175 T N -2.470 112.095 114.554 0.018 0.000 3.042 175 T HA 0.069 4.419 4.350 -0.000 0.000 0.245 175 T C 1.400 176.087 174.700 -0.021 0.000 1.029 175 T CA 1.026 63.140 62.100 0.023 0.000 1.120 175 T CB -0.019 68.901 68.868 0.088 0.000 0.917 175 T HN 0.367 nan 8.240 nan 0.000 0.467 176 E N 0.334 120.486 120.200 -0.081 0.000 2.490 176 E HA 0.395 4.745 4.350 -0.000 0.000 0.209 176 E C 1.125 177.730 176.600 0.008 0.000 0.971 176 E CA 0.535 56.856 56.400 -0.132 0.000 0.988 176 E CB 1.165 30.567 29.700 -0.497 0.000 1.029 176 E HN 0.629 nan 8.360 nan 0.000 0.496 177 G N 1.771 110.598 108.800 0.046 0.000 2.434 177 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.671 177 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.671 177 G C -2.430 172.539 174.900 0.116 0.000 1.280 177 G CA -0.404 44.746 45.100 0.083 0.000 0.975 177 G HN -0.127 nan 8.290 nan 0.000 0.510 178 P HA 0.167 nan 4.420 nan 0.000 0.229 178 P C 1.763 179.068 177.300 0.009 0.000 1.160 178 P CA 1.865 64.985 63.100 0.034 0.000 0.777 178 P CB 0.032 31.740 31.700 0.013 0.000 0.814 179 A N -1.704 121.126 122.820 0.016 0.000 2.216 179 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 179 A C 0.580 177.888 177.584 -0.461 0.000 1.160 179 A CA 0.939 52.865 52.037 -0.185 0.000 0.725 179 A CB -1.284 17.598 19.000 -0.198 0.000 0.784 179 A HN 0.201 nan 8.150 nan 0.000 0.472 180 Y N 0.201 120.445 120.300 -0.094 0.000 2.669 180 Y HA 0.256 4.806 4.550 -0.000 0.000 0.302 180 Y C 1.107 176.933 175.900 -0.123 0.000 1.000 180 Y CA -0.360 57.656 58.100 -0.140 0.000 1.222 180 Y CB 0.004 38.349 38.460 -0.193 0.000 1.209 180 Y HN 0.297 nan 8.280 nan 0.000 0.571 181 S N -0.785 114.902 115.700 -0.021 0.000 2.634 181 S HA -0.004 4.466 4.470 -0.000 0.000 0.261 181 S C 1.526 176.112 174.600 -0.023 0.000 1.271 181 S CA -0.435 57.755 58.200 -0.017 0.000 0.985 181 S CB 1.172 64.360 63.200 -0.020 0.000 0.968 181 S HN 0.495 nan 8.310 nan 0.000 0.568 182 Q N 0.867 120.661 119.800 -0.010 0.000 2.084 182 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 182 Q C 2.150 178.154 176.000 0.006 0.000 0.978 182 Q CA 2.483 58.288 55.803 0.002 0.000 0.844 182 Q CB -0.833 27.911 28.738 0.009 0.000 0.898 182 Q HN 0.946 nan 8.270 nan 0.000 0.426 183 S N -0.124 115.575 115.700 -0.003 0.000 2.406 183 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 183 S C 2.142 176.739 174.600 -0.006 0.000 1.020 183 S CA 0.916 59.116 58.200 -0.000 0.000 0.965 183 S CB -0.407 62.789 63.200 -0.006 0.000 0.798 183 S HN 0.456 nan 8.310 nan 0.000 0.488 184 A N 2.583 125.384 122.820 -0.032 0.000 1.902 184 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 184 A C 2.223 179.795 177.584 -0.019 0.000 1.181 184 A CA 1.543 53.545 52.037 -0.058 0.000 0.623 184 A CB -0.731 18.181 19.000 -0.145 0.000 0.818 184 A HN 0.517 nan 8.150 nan 0.000 0.443 185 I N -0.360 120.199 120.570 -0.017 0.000 2.179 185 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 185 I C 2.729 178.908 176.117 0.103 0.000 1.088 185 I CA 1.826 63.139 61.300 0.023 0.000 1.357 185 I CB -1.552 36.485 38.000 0.061 0.000 1.051 185 I HN 0.386 nan 8.210 nan 0.000 0.409 186 S N 0.505 116.250 115.700 0.075 0.000 2.359 186 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 186 S C 2.235 176.874 174.600 0.065 0.000 1.039 186 S CA 1.649 59.892 58.200 0.073 0.000 1.042 186 S CB -0.128 63.098 63.200 0.043 0.000 0.915 186 S HN 0.326 nan 8.310 nan 0.000 0.439 187 R N -1.002 119.527 120.500 0.048 0.000 2.092 187 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 187 R C 2.081 178.399 176.300 0.032 0.000 1.119 187 R CA 1.552 57.668 56.100 0.026 0.000 0.970 187 R CB -0.438 29.867 30.300 0.008 0.000 0.864 187 R HN 0.531 nan 8.270 nan 0.000 0.440 188 F N 1.657 121.562 119.950 -0.076 0.000 2.102 188 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 188 F C 1.913 177.679 175.800 -0.057 0.000 1.105 188 F CA 1.605 59.549 58.000 -0.093 0.000 1.239 188 F CB 0.019 38.916 39.000 -0.173 0.000 0.991 188 F HN -0.007 nan 8.300 nan 0.000 0.474 189 E N -0.099 120.209 120.200 0.180 0.000 2.153 189 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 189 E C 1.644 178.257 176.600 0.021 0.000 0.988 189 E CA 1.187 57.679 56.400 0.153 0.000 0.811 189 E CB -0.104 29.735 29.700 0.231 0.000 0.746 189 E HN 0.466 nan 8.360 nan 0.000 0.466 190 K N 0.120 120.515 120.400 -0.008 0.000 2.374 190 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 190 K C 0.299 176.854 176.600 -0.076 0.000 1.023 190 K CA -0.036 56.234 56.287 -0.028 0.000 1.103 190 K CB 0.519 33.015 32.500 -0.007 0.000 0.848 190 K HN 0.030 nan 8.250 nan 0.000 0.528 191 L N 1.214 122.346 121.223 -0.152 0.000 4.040 191 L HA -0.231 4.109 4.340 -0.000 0.000 0.410 191 L C -0.139 176.661 176.870 -0.116 0.000 1.187 191 L CA 0.278 55.004 54.840 -0.189 0.000 0.956 191 L CB -1.478 40.490 42.059 -0.153 0.000 2.022 191 L HN 0.249 nan 8.230 nan 0.000 0.897 192 D N 1.590 121.939 120.400 -0.084 0.000 3.134 192 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 192 D C 0.286 176.556 176.300 -0.050 0.000 1.273 192 D CA -0.047 53.921 54.000 -0.053 0.000 0.904 192 D CB 0.015 40.795 40.800 -0.032 0.000 1.089 192 D HN 0.500 nan 8.370 nan 0.000 0.478 193 I N -3.216 117.314 120.570 -0.067 0.000 3.102 193 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 193 I C -0.120 175.966 176.117 -0.052 0.000 1.246 193 I CA -1.131 60.139 61.300 -0.051 0.000 0.979 193 I CB 1.701 39.678 38.000 -0.038 0.000 1.267 193 I HN -0.106 nan 8.210 nan 0.000 0.451 194 T N -0.317 114.214 114.554 -0.037 0.000 2.899 194 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 194 T C -1.944 172.736 174.700 -0.033 0.000 1.033 194 T CA -1.165 60.916 62.100 -0.032 0.000 1.084 194 T CB 0.873 69.727 68.868 -0.024 0.000 0.979 194 T HN 0.532 nan 8.240 nan 0.000 0.532 195 P HA -0.077 nan 4.420 nan 0.000 0.214 195 P C 1.985 179.276 177.300 -0.015 0.000 1.163 195 P CA 2.272 65.356 63.100 -0.027 0.000 0.889 195 P CB -0.357 31.329 31.700 -0.022 0.000 0.790 196 K N 0.241 120.633 120.400 -0.013 0.000 2.020 196 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 196 K C 2.291 178.890 176.600 -0.002 0.000 1.050 196 K CA 2.727 59.009 56.287 -0.008 0.000 0.929 196 K CB -2.137 30.357 32.500 -0.009 0.000 0.714 196 K HN 0.444 nan 8.250 nan 0.000 0.443 197 S N 0.490 116.186 115.700 -0.006 0.000 2.382 197 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 197 S C 2.523 177.145 174.600 0.036 0.000 1.027 197 S CA 1.209 59.407 58.200 -0.003 0.000 0.991 197 S CB -0.519 62.669 63.200 -0.019 0.000 0.823 197 S HN 0.858 nan 8.310 nan 0.000 0.469 198 A N 2.149 124.996 122.820 0.045 0.000 1.883 198 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 198 A C 2.370 180.029 177.584 0.125 0.000 1.186 198 A CA 1.807 53.914 52.037 0.118 0.000 0.624 198 A CB -1.069 17.915 19.000 -0.026 0.000 0.822 198 A HN 0.676 nan 8.150 nan 0.000 0.444 199 Q N -0.046 119.780 119.800 0.043 0.000 2.135 199 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 199 Q C 2.061 178.071 176.000 0.016 0.000 0.981 199 Q CA 2.146 57.960 55.803 0.018 0.000 0.856 199 Q CB -0.210 28.529 28.738 0.002 0.000 0.902 199 Q HN 0.703 nan 8.270 nan 0.000 0.425 200 K N 0.027 120.440 120.400 0.022 0.000 2.057 200 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 200 K C 1.954 178.576 176.600 0.037 0.000 1.050 200 K CA 1.295 57.595 56.287 0.021 0.000 0.935 200 K CB -0.047 32.459 32.500 0.010 0.000 0.715 200 K HN 0.311 nan 8.250 nan 0.000 0.439 201 L N 0.951 122.197 121.223 0.039 0.000 2.068 201 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 201 L C 2.632 179.476 176.870 -0.043 0.000 1.076 201 L CA 1.155 56.003 54.840 0.013 0.000 0.753 201 L CB -0.578 41.396 42.059 -0.141 0.000 0.910 201 L HN 0.187 nan 8.230 nan 0.000 0.439 202 K N 0.508 120.887 120.400 -0.036 0.000 2.090 202 K HA -0.255 4.065 4.320 -0.000 0.000 0.218 202 K C -0.557 175.834 176.600 -0.348 0.000 1.055 202 K CA 2.457 58.577 56.287 -0.279 0.000 0.941 202 K CB -1.090 31.226 32.500 -0.307 0.000 0.722 202 K HN 0.143 nan 8.250 nan 0.000 0.458 203 P HA -0.179 nan 4.420 nan 0.000 0.212 203 P C 1.538 178.811 177.300 -0.045 0.000 1.178 203 P CA 1.561 64.596 63.100 -0.109 0.000 0.915 203 P CB -0.074 31.595 31.700 -0.051 0.000 0.788 204 V N -0.334 119.571 119.914 -0.014 0.000 2.252 204 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 204 V C 2.565 178.663 176.094 0.008 0.000 1.056 204 V CA 1.828 64.111 62.300 -0.028 0.000 1.022 204 V CB -1.541 30.230 31.823 -0.086 0.000 0.641 204 V HN 0.048 nan 8.190 nan 0.000 0.445 205 L N -0.191 121.047 121.223 0.026 0.000 1.951 205 L HA -0.314 4.026 4.340 -0.000 0.000 0.222 205 L C 2.699 179.777 176.870 0.347 0.000 1.078 205 L CA 2.524 57.443 54.840 0.131 0.000 0.778 205 L CB -0.848 41.220 42.059 0.014 0.000 0.893 205 L HN 0.435 nan 8.230 nan 0.000 0.436 206 E N 0.354 120.783 120.200 0.381 0.000 2.136 206 E HA -0.339 4.011 4.350 -0.000 0.000 0.202 206 E C 2.276 179.035 176.600 0.265 0.000 1.019 206 E CA 2.456 59.111 56.400 0.425 0.000 0.819 206 E CB 0.013 29.862 29.700 0.248 0.000 0.739 206 E HN 0.431 nan 8.360 nan 0.000 0.458 207 K N 0.514 121.020 120.400 0.176 0.000 1.973 207 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 207 K C 1.561 178.261 176.600 0.167 0.000 1.047 207 K CA 1.650 58.013 56.287 0.128 0.000 0.937 207 K CB -1.874 30.674 32.500 0.080 0.000 0.721 207 K HN 0.562 nan 8.250 nan 0.000 0.440 208 W N 0.652 121.959 121.300 0.012 0.000 2.325 208 W HA -0.138 4.522 4.660 -0.000 0.000 0.299 208 W C 1.851 178.397 176.519 0.045 0.000 1.215 208 W CA 1.644 58.993 57.345 0.006 0.000 1.244 208 W CB -0.123 29.320 29.460 -0.028 0.000 1.140 208 W HN 0.295 nan 8.180 nan 0.000 0.523 209 L N 0.633 122.147 121.223 0.486 0.000 2.083 209 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 209 L C 1.852 178.756 176.870 0.057 0.000 1.083 209 L CA 2.181 57.226 54.840 0.342 0.000 0.752 209 L CB -0.610 41.678 42.059 0.381 0.000 0.899 209 L HN 0.115 nan 8.230 nan 0.000 0.433 210 N N -0.895 117.833 118.700 0.047 0.000 2.171 210 N HA -0.234 4.506 4.740 -0.000 0.000 0.184 210 N C 1.772 177.218 175.510 -0.107 0.000 1.021 210 N CA 0.969 54.011 53.050 -0.013 0.000 0.854 210 N CB -0.101 38.398 38.487 0.020 0.000 0.994 210 N HN 0.312 nan 8.380 nan 0.000 0.426 211 E N 1.973 122.066 120.200 -0.179 0.000 2.065 211 E HA -0.272 4.078 4.350 -0.000 0.000 0.201 211 E C 1.871 178.273 176.600 -0.330 0.000 1.016 211 E CA 1.699 57.938 56.400 -0.267 0.000 0.818 211 E CB -0.242 29.233 29.700 -0.376 0.000 0.749 211 E HN 0.356 nan 8.360 nan 0.000 0.453 212 A N 1.026 123.540 122.820 -0.510 0.000 1.933 212 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 212 A C 2.063 179.510 177.584 -0.227 0.000 1.175 212 A CA 1.741 53.492 52.037 -0.475 0.000 0.628 212 A CB -0.507 18.083 19.000 -0.682 0.000 0.814 212 A HN 0.439 nan 8.150 nan 0.000 0.444 213 E N -0.330 119.775 120.200 -0.159 0.000 2.072 213 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 213 E C 1.899 178.448 176.600 -0.084 0.000 0.985 213 E CA 0.720 57.065 56.400 -0.092 0.000 0.801 213 E CB -0.225 29.442 29.700 -0.055 0.000 0.750 213 E HN 0.437 nan 8.360 nan 0.000 0.452 214 L N 0.971 122.138 121.223 -0.093 0.000 2.043 214 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 214 L C 2.185 179.007 176.870 -0.080 0.000 1.075 214 L CA 1.694 56.487 54.840 -0.078 0.000 0.752 214 L CB -0.612 41.398 42.059 -0.082 0.000 0.891 214 L HN 0.183 nan 8.230 nan 0.000 0.432 215 R N -0.641 119.796 120.500 -0.106 0.000 2.323 215 R HA -0.040 4.300 4.340 -0.000 0.000 0.198 215 R C 1.763 178.020 176.300 -0.072 0.000 0.988 215 R CA 0.903 56.947 56.100 -0.093 0.000 1.041 215 R CB -0.498 29.730 30.300 -0.120 0.000 0.926 215 R HN 0.576 nan 8.270 nan 0.000 0.476 216 N N 0.710 119.369 118.700 -0.068 0.000 2.439 216 N HA -0.102 4.638 4.740 -0.000 0.000 0.176 216 N C 1.995 177.481 175.510 -0.039 0.000 1.029 216 N CA 0.772 53.792 53.050 -0.049 0.000 0.886 216 N CB -0.354 38.104 38.487 -0.048 0.000 1.057 216 N HN 0.339 nan 8.380 nan 0.000 0.437 217 Q N -0.492 119.283 119.800 -0.041 0.000 2.297 217 Q HA 0.254 4.594 4.340 -0.000 0.000 0.204 217 Q C 1.549 177.531 176.000 -0.031 0.000 0.962 217 Q CA 1.484 57.267 55.803 -0.032 0.000 0.879 217 Q CB -1.179 27.541 28.738 -0.031 0.000 0.947 217 Q HN 0.957 nan 8.270 nan 0.000 0.462 218 E N 0.096 120.275 120.200 -0.036 0.000 2.427 218 E HA 0.513 4.863 4.350 -0.000 0.000 0.259 218 E C 0.726 177.307 176.600 -0.031 0.000 1.267 218 E CA 0.149 56.529 56.400 -0.033 0.000 1.425 218 E CB -0.987 28.691 29.700 -0.037 0.000 1.482 218 E HN 1.743 nan 8.360 nan 0.000 0.460 219 G N -0.901 107.883 108.800 -0.026 0.000 2.733 219 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 219 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 219 G C 0.820 175.705 174.900 -0.025 0.000 1.373 219 G CA 0.408 45.495 45.100 -0.023 0.000 0.838 219 G HN 1.385 nan 8.290 nan 0.000 0.588 220 Q N 0.088 119.876 119.800 -0.020 0.000 1.890 220 Q HA 0.043 4.383 4.340 -0.000 0.000 0.208 220 Q C 2.720 178.709 176.000 -0.018 0.000 0.982 220 Q CA 2.487 58.279 55.803 -0.018 0.000 0.856 220 Q CB -0.932 27.798 28.738 -0.013 0.000 0.915 220 Q HN 1.329 nan 8.270 nan 0.000 0.427 221 Q N 0.349 120.140 119.800 -0.014 0.000 2.449 221 Q HA -0.170 4.170 4.340 -0.000 0.000 0.214 221 Q C 1.943 177.933 176.000 -0.018 0.000 0.986 221 Q CA 1.352 57.148 55.803 -0.012 0.000 0.893 221 Q CB -0.898 27.835 28.738 -0.009 0.000 0.940 221 Q HN 0.825 nan 8.270 nan 0.000 0.477 222 N N -0.030 118.656 118.700 -0.024 0.000 2.585 222 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 222 N C 0.712 176.196 175.510 -0.043 0.000 1.102 222 N CA 0.616 53.647 53.050 -0.033 0.000 0.920 222 N CB -0.265 nan 38.487 nan 0.000 0.963 222 N HN 0.142 nan 8.380 nan 0.000 0.447 223 L N 0.000 121.201 121.223 -0.037 0.000 0.000 223 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 223 L CA 0.000 54.814 54.840 -0.043 0.000 0.000 223 L CB 0.000 42.041 42.059 -0.030 0.000 0.000 223 L HN 0.000 nan 8.230 nan 0.000 0.000