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 1shd_1_A DATA FIRST_RESID 145 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESEXXX XAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 145 S HA 0.000 nan 4.470 nan 0.000 0.327 145 S C 0.000 174.488 174.600 -0.186 0.000 1.055 145 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 145 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 146 I N 2.553 122.970 120.570 -0.256 0.000 2.394 146 I HA -0.293 nan 4.170 nan 0.000 0.251 146 I C 0.608 176.447 176.117 -0.462 0.000 1.136 146 I CA 1.647 62.674 61.300 -0.455 0.000 1.425 146 I CB -0.030 37.589 38.000 -0.634 0.000 1.079 146 I HN 0.450 8.533 8.210 -0.212 0.000 0.425 147 Q N -0.843 118.797 119.800 -0.266 0.000 2.557 147 Q HA -0.140 nan 4.340 nan 0.000 0.217 147 Q C 0.040 175.967 176.000 -0.121 0.000 0.978 147 Q CA 1.849 57.608 55.803 -0.073 0.000 0.950 147 Q CB -0.958 27.785 28.738 0.010 0.000 0.991 147 Q HN 0.338 8.474 8.270 -0.229 -0.003 0.533 148 A N -1.313 121.388 122.820 -0.199 0.000 2.390 148 A HA 0.127 nan 4.320 nan 0.000 0.232 148 A C -0.571 176.841 177.584 -0.287 0.000 1.233 148 A CA -0.098 51.823 52.037 -0.192 0.000 0.907 148 A CB 0.925 19.835 19.000 -0.150 0.000 0.967 148 A HN -0.427 7.467 8.150 -0.254 0.104 0.512 149 E N -0.272 119.654 120.200 -0.456 0.000 2.289 149 E HA 0.005 nan 4.350 nan 0.000 0.278 149 E C 1.091 177.320 176.600 -0.618 0.000 1.032 149 E CA -0.717 55.211 56.400 -0.787 0.000 0.854 149 E CB 0.148 28.875 29.700 -1.621 0.000 1.046 149 E HN -0.267 7.670 8.360 -0.425 0.168 0.409 150 E N 3.879 123.792 120.200 -0.478 0.000 2.347 150 E HA -0.152 nan 4.350 nan 0.000 0.196 150 E C -0.131 176.395 176.600 -0.123 0.000 1.008 150 E CA 2.127 58.363 56.400 -0.273 0.000 0.852 150 E CB -0.653 28.963 29.700 -0.139 0.000 0.783 150 E HN 0.646 8.746 8.360 -0.434 0.000 0.505 151 W N -6.215 115.127 121.300 0.070 0.000 3.256 151 W HA 0.041 nan 4.660 nan 0.000 0.269 151 W C -1.350 175.365 176.519 0.326 0.000 1.310 151 W CA -1.983 55.444 57.345 0.137 0.000 1.673 151 W CB -0.167 29.353 29.460 0.100 0.000 1.115 151 W HN -0.625 7.101 8.180 -0.699 0.034 0.686 152 Y N 0.582 120.981 120.300 0.165 0.000 2.341 152 Y HA 0.028 nan 4.550 nan 0.000 0.340 152 Y C -1.260 174.703 175.900 0.105 0.000 0.997 152 Y CA -0.411 57.823 58.100 0.223 0.000 1.149 152 Y CB 0.890 39.282 38.460 -0.113 0.000 1.171 152 Y HN -0.674 7.512 8.280 -0.048 0.065 0.494 153 F N 7.448 127.093 119.950 -0.509 0.000 2.639 153 F HA 0.129 nan 4.527 nan 0.000 0.302 153 F C -0.004 175.495 175.800 -0.501 0.000 1.097 153 F CA 0.001 57.768 58.000 -0.388 0.000 1.294 153 F CB 0.425 39.318 39.000 -0.179 0.000 1.027 153 F HN 0.666 8.975 8.300 0.015 0.000 0.550 154 G N 0.854 109.116 108.800 -0.896 0.000 2.562 154 G HA2 -0.438 nan 3.960 nan 0.000 0.250 154 G HA3 -0.438 nan 3.960 nan 0.000 0.250 154 G C -1.646 173.182 174.900 -0.120 0.000 1.269 154 G CA -0.259 44.601 45.100 -0.400 0.000 0.919 154 G HN -0.499 6.524 8.290 -2.112 0.000 0.574 155 K N 3.188 123.589 120.400 0.002 0.000 2.184 155 K HA 0.251 nan 4.320 nan 0.000 0.259 155 K C -0.500 176.112 176.600 0.020 0.000 1.119 155 K CA -0.952 55.354 56.287 0.031 0.000 0.991 155 K CB -0.767 31.761 32.500 0.046 0.000 1.522 155 K HN -0.009 8.250 8.250 0.014 0.000 0.405 156 I N 0.828 121.411 120.570 0.021 0.000 2.822 156 I HA 0.499 nan 4.170 nan 0.000 0.312 156 I C -0.750 175.372 176.117 0.008 0.000 1.011 156 I CA -2.177 59.136 61.300 0.022 0.000 1.105 156 I CB 2.664 40.687 38.000 0.039 0.000 1.291 156 I HN -0.552 7.672 8.210 0.024 0.000 0.474 157 T N -3.331 111.222 114.554 -0.003 0.000 2.816 157 T HA 0.134 nan 4.350 nan 0.000 0.282 157 T C 1.334 176.013 174.700 -0.036 0.000 0.993 157 T CA -1.068 61.019 62.100 -0.021 0.000 0.994 157 T CB 1.788 70.642 68.868 -0.023 0.000 1.025 157 T HN -0.088 8.153 8.240 0.001 0.000 0.529 158 R N 1.491 121.944 120.500 -0.079 0.000 2.096 158 R HA -0.268 nan 4.340 nan 0.000 0.235 158 R C 2.390 178.655 176.300 -0.059 0.000 1.127 158 R CA 3.756 59.776 56.100 -0.133 0.000 0.968 158 R CB -0.017 30.114 30.300 -0.281 0.000 0.861 158 R HN 0.511 8.730 8.270 -0.086 0.000 0.440 159 R N -1.114 119.358 120.500 -0.047 0.000 2.092 159 R HA -0.239 nan 4.340 nan 0.000 0.231 159 R C 1.894 178.187 176.300 -0.012 0.000 1.119 159 R CA 3.119 59.205 56.100 -0.024 0.000 0.970 159 R CB -0.606 29.679 30.300 -0.025 0.000 0.864 159 R HN 0.114 8.345 8.270 -0.055 0.006 0.440 160 E N -0.975 119.218 120.200 -0.013 0.000 2.106 160 E HA -0.235 nan 4.350 nan 0.000 0.192 160 E C 2.251 178.838 176.600 -0.022 0.000 0.984 160 E CA 2.871 59.266 56.400 -0.010 0.000 0.806 160 E CB -0.547 29.152 29.700 -0.001 0.000 0.750 160 E HN -0.244 8.106 8.360 -0.016 0.000 0.458 161 S N -0.484 115.204 115.700 -0.019 0.000 2.402 161 S HA -0.287 nan 4.470 nan 0.000 0.229 161 S C 2.384 176.965 174.600 -0.031 0.000 1.021 161 S CA 3.874 62.045 58.200 -0.048 0.000 0.974 161 S CB -0.633 62.574 63.200 0.011 0.000 0.800 161 S HN 0.056 8.287 8.310 -0.008 0.074 0.484 162 E N 1.983 122.196 120.200 0.022 0.000 2.208 162 E HA -0.249 nan 4.350 nan 0.000 0.193 162 E C 2.324 178.915 176.600 -0.015 0.000 0.988 162 E CA 2.640 59.050 56.400 0.016 0.000 0.828 162 E CB -0.378 29.351 29.700 0.048 0.000 0.763 162 E HN -0.298 8.071 8.360 0.035 0.012 0.478 163 R N 0.032 120.522 120.500 -0.017 0.000 2.073 163 R HA -0.216 nan 4.340 nan 0.000 0.229 163 R C 2.095 178.377 176.300 -0.030 0.000 1.120 163 R CA 2.752 58.841 56.100 -0.018 0.000 0.967 163 R CB 0.017 30.311 30.300 -0.012 0.000 0.862 163 R HN -0.501 7.642 8.270 -0.013 0.119 0.436 164 L N -2.703 118.489 121.223 -0.052 0.000 2.056 164 L HA -0.268 nan 4.340 nan 0.000 0.207 164 L C 1.884 178.700 176.870 -0.091 0.000 1.078 164 L CA 2.622 57.417 54.840 -0.076 0.000 0.749 164 L CB 0.253 42.225 42.059 -0.146 0.000 0.901 164 L HN -0.305 7.891 8.230 -0.056 0.000 0.433 165 L N -3.904 117.257 121.223 -0.102 0.000 2.131 165 L HA -0.156 nan 4.340 nan 0.000 0.206 165 L C 1.562 178.399 176.870 -0.055 0.000 1.087 165 L CA 2.096 56.879 54.840 -0.095 0.000 0.767 165 L CB 0.432 42.428 42.059 -0.105 0.000 0.917 165 L HN -0.520 7.651 8.230 -0.098 0.000 0.441 166 L N -0.548 120.652 121.223 -0.039 0.000 2.873 166 L HA -0.001 nan 4.340 nan 0.000 0.236 166 L C -0.889 175.975 176.870 -0.011 0.000 1.375 166 L CA -1.136 53.691 54.840 -0.020 0.000 1.239 166 L CB -2.303 39.747 42.059 -0.015 0.000 1.603 166 L HN -0.494 7.712 8.230 -0.041 0.000 0.430 167 N N 1.363 120.056 118.700 -0.012 0.000 2.563 167 N HA 0.082 nan 4.740 nan 0.000 0.288 167 N C -0.236 175.275 175.510 0.001 0.000 1.246 167 N CA -1.318 51.729 53.050 -0.004 0.000 0.946 167 N CB 1.342 39.825 38.487 -0.006 0.000 1.213 167 N HN -0.657 7.659 8.380 -0.018 0.053 0.578 168 A N -2.930 119.893 122.820 0.004 0.000 2.359 168 A HA 0.134 nan 4.320 nan 0.000 0.240 168 A C 0.082 177.667 177.584 0.001 0.000 1.306 168 A CA 0.747 52.788 52.037 0.007 0.000 0.898 168 A CB -0.361 18.644 19.000 0.009 0.000 0.956 168 A HN 0.539 8.691 8.150 0.004 0.000 0.497 169 E N -1.432 118.767 120.200 -0.002 0.000 2.391 169 E HA -0.015 nan 4.350 nan 0.000 0.206 169 E C 0.410 177.006 176.600 -0.006 0.000 0.851 169 E CA -0.278 56.120 56.400 -0.004 0.000 1.059 169 E CB 1.359 31.058 29.700 -0.002 0.000 1.065 169 E HN 0.087 8.696 8.360 -0.003 -0.251 0.512 170 N N 2.400 121.094 118.700 -0.009 0.000 2.434 170 N HA 0.058 nan 4.740 nan 0.000 0.268 170 N C -1.468 174.032 175.510 -0.018 0.000 1.256 170 N CA -0.694 52.347 53.050 -0.015 0.000 0.914 170 N CB -0.580 37.892 38.487 -0.025 0.000 1.088 170 N HN -0.580 8.084 8.380 -0.009 -0.289 0.478 171 P HA -0.041 nan 4.420 nan 0.000 0.271 171 P C -0.306 176.951 177.300 -0.072 0.000 1.233 171 P CA -0.411 62.670 63.100 -0.032 0.000 0.789 171 P CB 0.794 32.484 31.700 -0.016 0.000 0.951 172 R N -0.383 120.044 120.500 -0.121 0.000 2.585 172 R HA -0.375 nan 4.340 nan 0.000 0.275 172 R C 0.852 176.843 176.300 -0.516 0.000 1.018 172 R CA 1.760 57.692 56.100 -0.279 0.000 1.072 172 R CB -0.546 29.590 30.300 -0.273 0.000 0.953 172 R HN 0.421 8.641 8.270 -0.084 0.000 0.419 173 G N 3.648 112.160 108.800 -0.480 0.000 2.141 173 G HA2 -0.462 nan 3.960 nan 0.000 0.242 173 G HA3 -0.462 nan 3.960 nan 0.000 0.242 173 G C -0.446 174.490 174.900 0.059 0.000 0.982 173 G CA 0.180 45.130 45.100 -0.250 0.000 0.662 173 G HN 0.555 8.550 8.290 -0.300 0.114 0.527 174 T N 3.931 118.502 114.554 0.029 0.000 2.919 174 T HA 0.636 nan 4.350 nan 0.000 0.302 174 T C -1.443 173.337 174.700 0.133 0.000 1.031 174 T CA 2.376 64.522 62.100 0.076 0.000 1.127 174 T CB 0.252 69.107 68.868 -0.022 0.000 0.952 174 T HN -0.600 7.573 8.240 -0.049 0.038 0.540 175 F N 0.788 120.715 119.950 -0.039 0.000 2.662 175 F HA 1.146 nan 4.527 nan 0.000 0.312 175 F C -3.258 172.523 175.800 -0.033 0.000 1.113 175 F CA -2.285 55.686 58.000 -0.048 0.000 0.951 175 F CB 3.313 42.290 39.000 -0.039 0.000 1.344 175 F HN 0.512 8.669 8.300 -0.237 0.000 0.462 176 L N -6.616 114.596 121.223 -0.019 0.000 2.568 176 L HA 0.802 nan 4.340 nan 0.000 0.257 176 L C -2.235 174.772 176.870 0.227 0.000 1.024 176 L CA -1.038 53.787 54.840 -0.025 0.000 0.854 176 L CB 3.170 44.938 42.059 -0.484 0.000 1.460 176 L HN 0.340 8.655 8.230 0.141 0.000 0.409 177 V N -0.228 119.911 119.914 0.375 0.000 2.495 177 V HA 0.757 nan 4.120 nan 0.000 0.298 177 V C -1.652 174.645 176.094 0.337 0.000 1.031 177 V CA -1.142 61.388 62.300 0.383 0.000 0.871 177 V CB 1.380 33.496 31.823 0.488 0.000 0.988 177 V HN 0.780 9.275 8.190 0.508 0.000 0.432 178 R N 3.944 124.618 120.500 0.290 0.000 2.867 178 R HA 0.873 nan 4.340 nan 0.000 0.268 178 R C -2.110 174.409 176.300 0.364 0.000 1.014 178 R CA -2.737 53.481 56.100 0.196 0.000 0.946 178 R CB 3.452 33.816 30.300 0.106 0.000 1.208 178 R HN 0.534 8.987 8.270 0.305 0.000 0.477 179 E N 0.353 120.724 120.200 0.285 0.000 2.331 179 E HA 0.073 nan 4.350 nan 0.000 0.272 179 E C -0.423 176.215 176.600 0.064 0.000 1.036 179 E CA -0.747 55.772 56.400 0.199 0.000 0.864 179 E CB 1.217 31.038 29.700 0.203 0.000 1.035 179 E HN 0.092 8.428 8.360 0.145 0.111 0.408 180 S N 5.926 121.617 115.700 -0.015 0.000 2.525 180 S HA -0.083 nan 4.470 nan 0.000 0.285 180 S C -0.588 174.004 174.600 -0.014 0.000 1.283 180 S CA 1.556 59.748 58.200 -0.012 0.000 1.072 180 S CB 0.054 63.234 63.200 -0.033 0.000 0.867 180 S HN -0.016 8.228 8.310 -0.110 0.000 0.492 187 Y N -1.570 118.832 120.300 0.170 0.000 2.631 187 Y HA 0.684 nan 4.550 nan 0.000 0.328 187 Y C -1.966 174.012 175.900 0.129 0.000 1.118 187 Y CA -1.323 56.874 58.100 0.163 0.000 1.206 187 Y CB 3.657 42.214 38.460 0.162 0.000 1.337 187 Y HN -0.760 7.704 8.280 0.307 0.000 0.515 188 C N -0.420 119.062 119.300 0.304 0.000 2.563 188 C HA 0.849 nan 4.460 nan 0.000 0.314 188 C C -2.281 172.846 174.990 0.228 0.000 1.199 188 C CA -2.459 56.691 59.018 0.219 0.000 1.564 188 C CB 2.286 30.129 27.740 0.170 0.000 2.173 188 C HN 0.733 9.185 8.230 0.370 0.000 0.485 189 L N 6.403 127.751 121.223 0.208 0.000 2.296 189 L HA 0.727 nan 4.340 nan 0.000 0.286 189 L C -2.630 174.359 176.870 0.197 0.000 1.023 189 L CA -1.174 53.776 54.840 0.183 0.000 0.812 189 L CB 3.350 45.467 42.059 0.095 0.000 1.223 189 L HN 0.807 9.172 8.230 0.224 0.000 0.421 190 S N 7.456 123.235 115.700 0.132 0.000 2.519 190 S HA 0.658 nan 4.470 nan 0.000 0.309 190 S C -2.011 172.592 174.600 0.005 0.000 1.100 190 S CA -0.666 57.512 58.200 -0.036 0.000 1.059 190 S CB 1.829 65.007 63.200 -0.035 0.000 1.008 190 S HN 0.413 8.815 8.310 0.154 0.000 0.478 191 V N 4.195 124.092 119.914 -0.029 0.000 2.588 191 V HA 0.710 nan 4.120 nan 0.000 0.304 191 V C -1.236 174.841 176.094 -0.029 0.000 1.042 191 V CA -1.788 60.540 62.300 0.046 0.000 0.877 191 V CB 2.728 34.628 31.823 0.127 0.000 0.996 191 V HN 0.570 8.680 8.190 -0.134 0.000 0.425 192 S N 4.447 120.129 115.700 -0.029 0.000 2.601 192 S HA 0.695 nan 4.470 nan 0.000 0.271 192 S C -1.215 173.359 174.600 -0.044 0.000 1.305 192 S CA -0.887 57.285 58.200 -0.048 0.000 1.022 192 S CB 1.183 64.355 63.200 -0.046 0.000 0.940 192 S HN 0.608 8.915 8.310 -0.005 0.000 0.525 193 D N 2.130 122.522 120.400 -0.013 0.000 2.599 193 D HA 0.339 nan 4.640 nan 0.000 0.252 193 D C -2.698 173.656 176.300 0.090 0.000 1.232 193 D CA -0.303 53.718 54.000 0.036 0.000 0.819 193 D CB 4.290 45.125 40.800 0.058 0.000 1.401 193 D HN 0.500 8.860 8.370 -0.016 0.000 0.429 194 F N 0.097 120.050 119.950 0.006 0.000 2.507 194 F HA 0.596 nan 4.527 nan 0.000 0.325 194 F C -2.248 173.566 175.800 0.022 0.000 1.116 194 F CA -1.620 56.385 58.000 0.007 0.000 0.930 194 F CB 3.659 42.663 39.000 0.008 0.000 1.146 194 F HN 0.152 8.597 8.300 0.241 0.000 0.447 195 D N 4.961 125.023 120.400 -0.564 0.000 2.661 195 D HA 0.235 nan 4.640 nan 0.000 0.228 195 D C -1.089 174.829 176.300 -0.635 0.000 1.183 195 D CA -1.326 52.483 54.000 -0.318 0.000 0.844 195 D CB 2.546 43.280 40.800 -0.109 0.000 1.555 195 D HN 0.435 8.213 8.370 -0.826 0.096 0.453 196 N N -0.394 118.187 118.700 -0.197 0.000 2.149 196 N HA -0.307 nan 4.740 nan 0.000 0.188 196 N C -0.023 175.404 175.510 -0.139 0.000 1.019 196 N CA 3.101 56.096 53.050 -0.092 0.000 0.857 196 N CB 0.046 38.585 38.487 0.087 0.000 0.997 196 N HN 0.390 8.776 8.380 0.011 0.000 0.426 197 A N -1.885 120.864 122.820 -0.118 0.000 2.774 197 A HA 0.207 nan 4.320 nan 0.000 0.326 197 A C -0.940 176.561 177.584 -0.139 0.000 1.478 197 A CA -0.361 51.619 52.037 -0.095 0.000 1.099 197 A CB -1.491 17.478 19.000 -0.052 0.000 1.148 197 A HN -0.030 8.057 8.150 -0.105 0.000 0.519 198 K N 0.574 120.862 120.400 -0.186 0.000 1.145 198 K HA -0.159 nan 4.320 nan 0.000 0.097 198 K C -0.193 176.246 176.600 -0.269 0.000 2.366 198 K CA 0.131 56.304 56.287 -0.191 0.000 1.010 198 K CB 0.466 32.855 32.500 -0.184 0.000 2.650 198 K HN 0.052 8.162 8.250 -0.189 0.027 0.347 199 G N -0.609 107.885 108.800 -0.510 0.000 2.539 199 G HA2 -0.384 nan 3.960 nan 0.000 0.256 199 G HA3 -0.384 nan 3.960 nan 0.000 0.256 199 G C -1.842 172.709 174.900 -0.581 0.000 1.233 199 G CA -0.341 44.374 45.100 -0.643 0.000 0.936 199 G HN 0.021 7.957 8.290 -0.591 0.000 0.571 200 L N 2.603 123.739 121.223 -0.145 0.000 2.313 200 L HA 0.235 nan 4.340 nan 0.000 0.282 200 L C -0.361 176.480 176.870 -0.049 0.000 1.092 200 L CA 0.130 54.981 54.840 0.019 0.000 0.831 200 L CB 0.160 42.293 42.059 0.124 0.000 1.159 200 L HN 0.172 8.378 8.230 -0.041 0.000 0.442 201 N N 3.156 121.822 118.700 -0.056 0.000 2.647 201 N HA 0.231 nan 4.740 nan 0.000 0.266 201 N C -2.596 172.875 175.510 -0.064 0.000 1.373 201 N CA -0.931 52.082 53.050 -0.062 0.000 0.807 201 N CB 3.575 42.012 38.487 -0.083 0.000 1.513 201 N HN 0.512 8.868 8.380 -0.039 0.000 0.505 202 V N -0.461 119.404 119.914 -0.083 0.000 2.435 202 V HA 0.368 nan 4.120 nan 0.000 0.290 202 V C 0.075 176.020 176.094 -0.249 0.000 1.030 202 V CA -1.167 61.029 62.300 -0.172 0.000 0.881 202 V CB 0.569 32.277 31.823 -0.191 0.000 0.983 202 V HN 0.186 8.341 8.190 -0.058 0.000 0.445 203 K N 5.746 125.967 120.400 -0.298 0.000 2.164 203 K HA 0.397 nan 4.320 nan 0.000 0.258 203 K C -1.654 174.586 176.600 -0.601 0.000 0.951 203 K CA -1.896 54.172 56.287 -0.364 0.000 0.844 203 K CB 2.915 35.245 32.500 -0.283 0.000 1.099 203 K HN 0.589 8.708 8.250 -0.218 0.000 0.435 204 H N 1.552 120.382 119.070 -0.400 0.000 2.489 204 H HA 0.573 nan 4.556 nan 0.000 0.343 204 H C -0.646 174.400 175.328 -0.470 0.000 1.086 204 H CA -0.731 55.148 56.048 -0.281 0.000 1.198 204 H CB 1.783 31.458 29.762 -0.145 0.000 1.490 204 H HN 0.117 8.200 8.280 -0.327 0.000 0.504 205 Y N 2.490 122.829 120.300 0.064 0.000 2.429 205 Y HA 0.172 nan 4.550 nan 0.000 0.342 205 Y C -1.055 174.864 175.900 0.032 0.000 1.004 205 Y CA -1.374 56.736 58.100 0.016 0.000 1.075 205 Y CB 2.805 41.234 38.460 -0.052 0.000 1.214 205 Y HN 0.897 9.294 8.280 0.195 0.000 0.455 206 K N 1.978 122.470 120.400 0.154 0.000 2.205 206 K HA 0.387 nan 4.320 nan 0.000 0.279 206 K C -0.780 175.870 176.600 0.084 0.000 1.027 206 K CA -0.379 55.968 56.287 0.100 0.000 0.932 206 K CB 1.140 33.667 32.500 0.045 0.000 1.032 206 K HN 0.304 8.640 8.250 0.142 0.000 0.466 207 I N 5.186 125.826 120.570 0.116 0.000 2.306 207 I HA 0.096 nan 4.170 nan 0.000 0.288 207 I C -1.096 175.085 176.117 0.107 0.000 1.036 207 I CA -0.882 60.496 61.300 0.129 0.000 1.221 207 I CB 0.493 38.629 38.000 0.226 0.000 1.385 207 I HN 0.677 8.881 8.210 0.150 0.096 0.472 208 R N 8.083 128.494 120.500 -0.149 0.000 2.459 208 R HA 0.131 nan 4.340 nan 0.000 0.281 208 R C -1.551 174.704 176.300 -0.075 0.000 1.050 208 R CA -0.642 55.315 56.100 -0.238 0.000 1.055 208 R CB 1.596 31.488 30.300 -0.680 0.000 1.045 208 R HN 0.292 8.367 8.270 -0.324 0.000 0.495 209 K N 2.017 122.428 120.400 0.018 0.000 2.244 209 K HA 0.389 nan 4.320 nan 0.000 0.260 209 K C -0.955 175.657 176.600 0.020 0.000 0.951 209 K CA -1.090 55.163 56.287 -0.057 0.000 0.826 209 K CB 1.536 33.991 32.500 -0.074 0.000 1.108 209 K HN 0.042 8.302 8.250 0.017 0.000 0.433 210 L N 4.984 126.206 121.223 -0.001 0.000 2.395 210 L HA 0.215 nan 4.340 nan 0.000 0.269 210 L C 1.577 178.427 176.870 -0.033 0.000 1.133 210 L CA -1.079 53.779 54.840 0.030 0.000 0.812 210 L CB 0.443 42.501 42.059 -0.002 0.000 1.125 210 L HN 0.860 9.008 8.230 -0.136 0.000 0.452 211 D N 3.125 123.518 120.400 -0.012 0.000 2.178 211 D HA -0.215 nan 4.640 nan 0.000 0.201 211 D C 0.368 176.651 176.300 -0.028 0.000 0.980 211 D CA 2.930 56.919 54.000 -0.018 0.000 0.842 211 D CB -0.090 40.706 40.800 -0.007 0.000 0.948 211 D HN 0.443 8.817 8.370 0.006 0.000 0.472 212 S N -3.805 111.875 115.700 -0.034 0.000 2.555 212 S HA -0.084 nan 4.470 nan 0.000 0.230 212 S C 0.401 174.974 174.600 -0.045 0.000 0.978 212 S CA 0.011 58.191 58.200 -0.034 0.000 0.934 212 S CB 0.182 63.360 63.200 -0.037 0.000 0.766 212 S HN -0.396 7.876 8.310 -0.033 0.018 0.533 213 G N 0.055 108.807 108.800 -0.080 0.000 2.436 213 G HA2 -0.244 nan 3.960 nan 0.000 0.204 213 G HA3 -0.244 nan 3.960 nan 0.000 0.204 213 G C -0.050 174.710 174.900 -0.233 0.000 1.026 213 G CA -0.330 44.697 45.100 -0.121 0.000 0.658 213 G HN -0.174 7.864 8.290 -0.085 0.201 0.499 214 G N 0.752 109.466 108.800 -0.144 0.000 2.684 214 G HA2 0.169 nan 3.960 nan 0.000 0.255 214 G HA3 0.169 nan 3.960 nan 0.000 0.255 214 G C -2.434 172.331 174.900 -0.226 0.000 1.219 214 G CA -0.623 44.420 45.100 -0.094 0.000 0.901 214 G HN -0.393 7.844 8.290 -0.088 0.000 0.548 215 F N -2.098 118.022 119.950 0.283 0.000 2.546 215 F HA 0.866 nan 4.527 nan 0.000 0.320 215 F C -1.433 174.647 175.800 0.467 0.000 1.076 215 F CA -1.251 56.946 58.000 0.329 0.000 0.928 215 F CB 3.757 42.919 39.000 0.271 0.000 1.189 215 F HN 0.376 8.954 8.300 0.464 0.000 0.465 216 Y N -4.440 116.089 120.300 0.383 0.000 2.592 216 Y HA 0.520 nan 4.550 nan 0.000 0.334 216 Y C -2.250 173.809 175.900 0.264 0.000 1.136 216 Y CA -1.296 56.989 58.100 0.308 0.000 1.042 216 Y CB 1.637 40.166 38.460 0.116 0.000 1.325 216 Y HN 0.604 8.994 8.280 0.184 0.000 0.457 217 I N 0.283 121.000 120.570 0.245 0.000 2.947 217 I HA 0.043 nan 4.170 nan 0.000 0.263 217 I C -0.312 175.916 176.117 0.185 0.000 1.130 217 I CA 1.683 63.033 61.300 0.082 0.000 1.448 217 I CB 1.181 39.178 38.000 -0.006 0.000 1.222 217 I HN 0.610 9.086 8.210 0.442 0.000 0.453 218 T N -0.450 114.286 114.554 0.304 0.000 2.895 218 T HA 0.394 nan 4.350 nan 0.000 0.283 218 T C 0.378 175.273 174.700 0.325 0.000 1.014 218 T CA -1.685 60.582 62.100 0.279 0.000 1.037 218 T CB 1.781 70.759 68.868 0.184 0.000 1.006 218 T HN -0.266 8.175 8.240 0.335 0.000 0.468 219 S N 3.997 119.810 115.700 0.189 0.000 2.442 219 S HA -0.293 nan 4.470 nan 0.000 0.236 219 S C 0.737 175.277 174.600 -0.100 0.000 1.007 219 S CA 2.612 60.762 58.200 -0.085 0.000 0.965 219 S CB -0.069 63.066 63.200 -0.109 0.000 0.773 219 S HN 0.414 8.840 8.310 0.193 0.000 0.504 220 R N 1.442 121.927 120.500 -0.026 0.000 2.105 220 R HA -0.162 nan 4.340 nan 0.000 0.239 220 R C 0.099 176.320 176.300 -0.132 0.000 1.135 220 R CA 1.628 57.696 56.100 -0.053 0.000 0.967 220 R CB 0.314 30.618 30.300 0.007 0.000 0.861 220 R HN -0.348 7.903 8.270 0.035 0.040 0.442 221 T N 0.538 114.994 114.554 -0.164 0.000 2.928 221 T HA 0.333 nan 4.350 nan 0.000 0.296 221 T C -2.420 171.953 174.700 -0.546 0.000 1.000 221 T CA -0.556 61.289 62.100 -0.426 0.000 0.989 221 T CB 1.601 70.118 68.868 -0.584 0.000 1.005 221 T HN -0.478 7.720 8.240 -0.051 0.012 0.442 222 Q N 1.107 120.488 119.800 -0.697 0.000 2.458 222 Q HA 0.762 nan 4.340 nan 0.000 0.282 222 Q C -1.875 173.623 176.000 -0.836 0.000 1.106 222 Q CA -1.506 53.955 55.803 -0.571 0.000 0.814 222 Q CB 2.831 31.429 28.738 -0.234 0.000 1.425 222 Q HN 0.013 7.910 8.270 -0.622 0.000 0.437 223 F N -3.251 116.758 119.950 0.098 0.000 2.613 223 F HA 0.416 nan 4.527 nan 0.000 0.310 223 F C -0.244 175.662 175.800 0.177 0.000 1.085 223 F CA -1.070 56.989 58.000 0.100 0.000 0.945 223 F CB 4.359 43.427 39.000 0.114 0.000 1.298 223 F HN 0.155 8.578 8.300 0.205 0.000 0.455 224 N N 0.951 119.851 118.700 0.334 0.000 2.422 224 N HA -0.031 nan 4.740 nan 0.000 0.181 224 N C -1.397 174.337 175.510 0.373 0.000 1.080 224 N CA 1.477 54.694 53.050 0.278 0.000 0.893 224 N CB 0.889 39.476 38.487 0.166 0.000 0.973 224 N HN 0.254 9.105 8.380 0.306 -0.287 0.456 225 S N -4.246 111.672 115.700 0.364 0.000 2.607 225 S HA 0.215 nan 4.470 nan 0.000 0.273 225 S C -0.432 174.158 174.600 -0.017 0.000 1.148 225 S CA -1.559 56.774 58.200 0.221 0.000 0.833 225 S CB 3.135 66.413 63.200 0.131 0.000 1.130 225 S HN -0.926 7.565 8.310 0.365 0.038 0.470 226 L N 1.684 122.718 121.223 -0.315 0.000 2.141 226 L HA -0.347 nan 4.340 nan 0.000 0.209 226 L C 1.584 178.318 176.870 -0.227 0.000 1.094 226 L CA 3.007 57.598 54.840 -0.415 0.000 0.763 226 L CB -0.409 41.378 42.059 -0.454 0.000 0.908 226 L HN 0.649 8.674 8.230 -0.342 0.000 0.437 227 Q N -1.855 117.959 119.800 0.023 0.000 2.124 227 Q HA -0.319 nan 4.340 nan 0.000 0.202 227 Q C 2.557 178.535 176.000 -0.036 0.000 0.977 227 Q CA 3.519 59.403 55.803 0.135 0.000 0.850 227 Q CB -1.054 27.802 28.738 0.196 0.000 0.901 227 Q HN 0.507 8.781 8.270 0.044 0.023 0.429 228 Q N -0.227 119.541 119.800 -0.054 0.000 2.172 228 Q HA -0.257 nan 4.340 nan 0.000 0.200 228 Q C 2.487 178.242 176.000 -0.409 0.000 0.964 228 Q CA 2.802 58.564 55.803 -0.068 0.000 0.855 228 Q CB -0.143 28.668 28.738 0.121 0.000 0.918 228 Q HN -0.567 7.682 8.270 -0.011 0.014 0.444 229 L N 0.223 120.993 121.223 -0.754 0.000 2.017 229 L HA -0.349 nan 4.340 nan 0.000 0.208 229 L C 1.540 178.040 176.870 -0.617 0.000 1.073 229 L CA 3.378 57.431 54.840 -1.313 0.000 0.745 229 L CB -0.011 41.547 42.059 -0.835 0.000 0.894 229 L HN -0.550 7.318 8.230 -0.473 0.079 0.432 230 V N -1.436 118.158 119.914 -0.533 0.000 2.358 230 V HA -0.508 nan 4.120 nan 0.000 0.246 230 V C 1.972 177.856 176.094 -0.350 0.000 1.047 230 V CA 4.158 66.133 62.300 -0.542 0.000 1.035 230 V CB -1.226 30.058 31.823 -0.898 0.000 0.658 230 V HN 0.074 7.933 8.190 -0.551 0.000 0.452 231 A N 0.031 122.713 122.820 -0.230 0.000 1.917 231 A HA -0.355 nan 4.320 nan 0.000 0.219 231 A C 1.545 179.048 177.584 -0.135 0.000 1.182 231 A CA 3.248 55.210 52.037 -0.125 0.000 0.633 231 A CB -0.732 18.244 19.000 -0.040 0.000 0.819 231 A HN -0.202 7.813 8.150 -0.225 0.000 0.448 232 Y N -0.619 119.515 120.300 -0.276 0.000 2.114 232 Y HA -0.470 nan 4.550 nan 0.000 0.284 232 Y C 1.861 177.577 175.900 -0.307 0.000 1.143 232 Y CA 4.164 62.122 58.100 -0.238 0.000 1.135 232 Y CB 0.404 38.720 38.460 -0.241 0.000 0.980 232 Y HN -0.354 7.855 8.280 -0.118 0.000 0.499 233 Y N -4.074 116.173 120.300 -0.089 0.000 2.583 233 Y HA -0.237 nan 4.550 nan 0.000 0.293 233 Y C 2.195 177.904 175.900 -0.317 0.000 1.157 233 Y CA 2.588 60.575 58.100 -0.189 0.000 1.315 233 Y CB -0.824 37.525 38.460 -0.185 0.000 1.021 233 Y HN -0.175 8.031 8.280 -0.124 0.000 0.536 234 S N 0.664 116.218 115.700 -0.243 0.000 2.428 234 S HA -0.294 nan 4.470 nan 0.000 0.230 234 S C 0.678 175.117 174.600 -0.268 0.000 1.014 234 S CA 3.934 61.991 58.200 -0.239 0.000 0.957 234 S CB -0.634 62.453 63.200 -0.188 0.000 0.784 234 S HN 0.058 8.196 8.310 -0.249 0.023 0.499 235 K N -1.384 118.748 120.400 -0.446 0.000 2.202 235 K HA -0.040 nan 4.320 nan 0.000 0.201 235 K C 0.369 176.506 176.600 -0.772 0.000 1.051 235 K CA 1.029 56.925 56.287 -0.651 0.000 0.977 235 K CB 1.122 33.033 32.500 -0.982 0.000 0.792 235 K HN -0.608 7.220 8.250 -0.476 0.136 0.469 236 H N -1.978 116.866 119.070 -0.378 0.000 2.782 236 H HA 0.185 nan 4.556 nan 0.000 0.347 236 H C -1.018 174.227 175.328 -0.140 0.000 1.038 236 H CA -1.350 54.514 56.048 -0.308 0.000 1.255 236 H CB 1.748 31.239 29.762 -0.451 0.000 1.623 236 H HN -0.304 7.594 8.280 -0.637 0.000 0.525 237 A N 4.228 127.080 122.820 0.053 0.000 1.902 237 A HA -0.290 nan 4.320 nan 0.000 0.217 237 A C 0.096 177.817 177.584 0.229 0.000 1.181 237 A CA 1.839 53.936 52.037 0.100 0.000 0.623 237 A CB 0.388 19.385 19.000 -0.006 0.000 0.818 237 A HN 0.448 8.595 8.150 -0.005 0.000 0.443 238 D N -4.076 116.431 120.400 0.178 0.000 2.755 238 D HA -0.327 nan 4.640 nan 0.000 0.227 238 D C 0.410 176.839 176.300 0.216 0.000 1.211 238 D CA 0.743 54.866 54.000 0.206 0.000 0.663 238 D CB -0.990 39.974 40.800 0.274 0.000 0.983 238 D HN -0.040 8.397 8.370 0.111 0.000 0.407 239 G N -3.066 105.800 108.800 0.110 0.000 2.254 239 G HA2 -0.390 nan 3.960 nan 0.000 0.225 239 G HA3 -0.390 nan 3.960 nan 0.000 0.225 239 G C -0.460 174.445 174.900 0.008 0.000 1.003 239 G CA -0.198 44.944 45.100 0.070 0.000 0.622 239 G HN -0.153 8.188 8.290 0.085 0.000 0.507 240 L N 0.696 121.871 121.223 -0.080 0.000 2.464 240 L HA 0.034 nan 4.340 nan 0.000 0.264 240 L C 1.009 177.876 176.870 -0.006 0.000 1.199 240 L CA 0.190 54.892 54.840 -0.229 0.000 0.818 240 L CB 0.840 42.660 42.059 -0.398 0.000 1.102 240 L HN -0.482 7.560 8.230 -0.017 0.178 0.473 241 C N 0.158 119.530 119.300 0.120 0.000 2.422 241 C HA -0.150 nan 4.460 nan 0.000 0.279 241 C C -0.632 174.448 174.990 0.150 0.000 1.305 241 C CA 0.496 59.607 59.018 0.154 0.000 1.757 241 C CB -0.089 27.771 27.740 0.201 0.000 1.962 241 C HN -0.044 8.322 8.230 0.226 0.000 0.499 242 H N -0.225 118.857 119.070 0.021 0.000 3.094 242 H HA 0.132 nan 4.556 nan 0.000 0.346 242 H C -1.512 173.801 175.328 -0.024 0.000 1.238 242 H CA -0.867 55.190 56.048 0.014 0.000 1.209 242 H CB 1.809 31.593 29.762 0.036 0.000 1.911 242 H HN -0.582 7.741 8.280 0.114 0.026 0.540 243 R N 3.165 123.617 120.500 -0.079 0.000 2.698 243 R HA -0.084 nan 4.340 nan 0.000 0.266 243 R C -0.818 175.548 176.300 0.110 0.000 1.026 243 R CA 0.512 56.604 56.100 -0.013 0.000 1.102 243 R CB 0.686 30.925 30.300 -0.101 0.000 0.978 243 R HN 0.181 8.196 8.270 -0.425 0.000 0.436 244 L N 4.914 126.084 121.223 -0.089 0.000 2.385 244 L HA -0.062 nan 4.340 nan 0.000 0.281 244 L C 0.374 177.246 176.870 0.003 0.000 1.106 244 L CA 0.867 55.569 54.840 -0.229 0.000 0.856 244 L CB -0.869 40.666 42.059 -0.873 0.000 1.186 244 L HN 0.014 8.158 8.230 -0.143 0.000 0.453 245 T N 0.573 115.243 114.554 0.194 0.000 3.046 245 T HA 0.149 nan 4.350 nan 0.000 0.242 245 T C 0.686 175.536 174.700 0.250 0.000 1.018 245 T CA 0.297 62.508 62.100 0.184 0.000 1.131 245 T CB 1.196 70.156 68.868 0.154 0.000 0.904 245 T HN 0.529 8.798 8.240 0.240 0.116 0.459 246 T N 5.007 119.746 114.554 0.308 0.000 2.879 246 T HA 0.332 nan 4.350 nan 0.000 0.290 246 T C -1.709 172.992 174.700 0.000 0.000 0.993 246 T CA -0.232 61.970 62.100 0.171 0.000 0.975 246 T CB 2.627 71.538 68.868 0.072 0.000 0.981 246 T HN -0.527 7.931 8.240 0.364 0.000 0.439 247 V N 4.322 124.164 119.914 -0.121 0.000 2.585 247 V HA 0.016 nan 4.120 nan 0.000 0.296 247 V C 0.481 176.453 176.094 -0.203 0.000 1.035 247 V CA 0.487 62.543 62.300 -0.407 0.000 1.084 247 V CB -0.215 31.557 31.823 -0.085 0.000 0.953 247 V HN 0.334 8.549 8.190 0.041 0.000 0.483 248 C N 9.393 128.542 119.300 -0.251 0.000 2.590 248 C HA 0.081 nan 4.460 nan 0.000 0.411 248 C C -1.367 173.683 174.990 0.100 0.000 1.420 248 C CA -0.717 58.231 59.018 -0.117 0.000 1.643 248 C CB -0.309 27.235 27.740 -0.327 0.000 2.528 248 C HN 0.166 8.128 8.230 -0.447 0.000 0.606 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.163 63.100 0.106 0.000 0.800 249 P CB 0.000 31.728 31.700 0.047 0.000 0.726