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 1a08_1_B DATA FIRST_RESID 146 DATA SEQUENCE IQAEEWYFGK ITRRESERLL LNAENPRGTF LVRESETTKG AYCLSVSDFD DATA SEQUENCE NAKGLNVKHY KIRKLDSGGF YITSRTQFNS LQQLVAYYSK HADGLCHRLT DATA SEQUENCE TVCP 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.884 176.117 -0.389 0.000 1.063 146 I CA 0.000 61.056 61.300 -0.406 0.000 1.566 146 I CB 0.000 37.703 38.000 -0.495 0.000 1.214 147 Q N 2.654 122.351 119.800 -0.172 0.000 2.291 147 Q HA -0.064 nan 4.340 nan 0.000 0.206 147 Q C 0.653 176.632 176.000 -0.035 0.000 0.976 147 Q CA 2.277 58.083 55.803 0.005 0.000 0.875 147 Q CB -0.998 27.748 28.738 0.013 0.000 0.927 147 Q HN 0.129 8.313 8.270 -0.143 0.000 0.450 148 A N -2.263 120.480 122.820 -0.129 0.000 2.532 148 A HA 0.135 nan 4.320 nan 0.000 0.273 148 A C -0.994 176.437 177.584 -0.254 0.000 1.342 148 A CA -0.326 51.617 52.037 -0.158 0.000 0.929 148 A CB 0.162 19.089 19.000 -0.120 0.000 1.051 148 A HN -0.211 7.785 8.150 -0.150 0.064 0.521 149 E N -0.706 119.253 120.200 -0.401 0.000 2.179 149 E HA 0.171 nan 4.350 nan 0.000 0.275 149 E C 0.775 177.029 176.600 -0.577 0.000 0.945 149 E CA -1.105 54.873 56.400 -0.704 0.000 0.792 149 E CB 1.413 30.224 29.700 -1.482 0.000 1.125 149 E HN -0.728 7.367 8.360 -0.336 0.063 0.397 150 E N 5.500 125.454 120.200 -0.411 0.000 2.118 150 E HA -0.250 nan 4.350 nan 0.000 0.195 150 E C 0.341 176.919 176.600 -0.037 0.000 0.992 150 E CA 2.915 59.204 56.400 -0.185 0.000 0.804 150 E CB -0.454 29.213 29.700 -0.056 0.000 0.741 150 E HN 0.697 8.842 8.360 -0.358 0.000 0.458 151 W N -6.484 114.890 121.300 0.124 0.000 2.800 151 W HA -0.067 nan 4.660 nan 0.000 0.249 151 W C -0.607 176.114 176.519 0.337 0.000 1.294 151 W CA -1.767 55.665 57.345 0.146 0.000 1.402 151 W CB -0.347 29.172 29.460 0.098 0.000 1.126 151 W HN -0.555 7.317 8.180 -0.513 0.000 0.652 152 Y N 1.924 122.296 120.300 0.121 0.000 2.539 152 Y HA -0.144 nan 4.550 nan 0.000 0.352 152 Y C -1.299 174.729 175.900 0.215 0.000 1.004 152 Y CA 0.550 58.779 58.100 0.215 0.000 1.278 152 Y CB -0.453 37.895 38.460 -0.187 0.000 1.136 152 Y HN -0.617 7.371 8.280 -0.213 0.164 0.528 153 F N 7.214 126.882 119.950 -0.469 0.000 2.727 153 F HA 0.027 nan 4.527 nan 0.000 0.302 153 F C 0.237 175.786 175.800 -0.418 0.000 1.097 153 F CA -0.304 57.493 58.000 -0.339 0.000 1.330 153 F CB 0.743 39.649 39.000 -0.157 0.000 1.084 153 F HN 0.625 8.953 8.300 0.047 0.000 0.578 154 G N -0.758 107.584 108.800 -0.764 0.000 2.552 154 G HA2 -0.447 nan 3.960 nan 0.000 0.265 154 G HA3 -0.447 nan 3.960 nan 0.000 0.265 154 G C -1.925 172.913 174.900 -0.103 0.000 1.234 154 G CA -0.413 44.444 45.100 -0.406 0.000 0.944 154 G HN -0.569 6.652 8.290 -1.670 0.067 0.568 155 K N 2.300 122.709 120.400 0.016 0.000 2.180 155 K HA 0.273 nan 4.320 nan 0.000 0.250 155 K C -0.664 175.957 176.600 0.035 0.000 1.135 155 K CA -1.034 55.282 56.287 0.048 0.000 1.037 155 K CB -1.547 30.990 32.500 0.062 0.000 1.624 155 K HN 0.059 8.327 8.250 0.029 0.000 0.382 156 I N -0.930 119.665 120.570 0.041 0.000 2.947 156 I HA 0.545 nan 4.170 nan 0.000 0.314 156 I C -0.359 175.779 176.117 0.036 0.000 1.028 156 I CA -1.997 59.330 61.300 0.046 0.000 1.077 156 I CB 2.442 40.489 38.000 0.077 0.000 1.274 156 I HN -0.483 7.704 8.210 0.043 0.048 0.485 157 T N -4.300 110.270 114.554 0.025 0.000 2.849 157 T HA 0.163 nan 4.350 nan 0.000 0.284 157 T C 1.114 175.814 174.700 -0.001 0.000 1.004 157 T CA -1.114 60.990 62.100 0.006 0.000 1.021 157 T CB 1.772 70.641 68.868 0.001 0.000 1.013 157 T HN -0.147 8.110 8.240 0.028 0.000 0.527 158 R N 3.132 123.607 120.500 -0.043 0.000 2.105 158 R HA -0.448 nan 4.340 nan 0.000 0.239 158 R C 1.650 177.938 176.300 -0.019 0.000 1.135 158 R CA 3.683 59.729 56.100 -0.089 0.000 0.967 158 R CB -0.087 30.064 30.300 -0.248 0.000 0.861 158 R HN 0.501 9.123 8.270 -0.056 -0.386 0.442 159 R N -2.015 118.476 120.500 -0.016 0.000 2.062 159 R HA -0.163 nan 4.340 nan 0.000 0.229 159 R C 2.535 178.847 176.300 0.020 0.000 1.128 159 R CA 2.600 58.703 56.100 0.005 0.000 0.960 159 R CB -1.255 29.044 30.300 -0.002 0.000 0.855 159 R HN 0.230 8.466 8.270 -0.026 0.018 0.432 160 E N -0.974 119.239 120.200 0.021 0.000 2.110 160 E HA -0.285 nan 4.350 nan 0.000 0.193 160 E C 2.657 179.276 176.600 0.032 0.000 0.988 160 E CA 2.521 58.940 56.400 0.031 0.000 0.804 160 E CB -0.638 29.087 29.700 0.041 0.000 0.745 160 E HN 0.079 8.449 8.360 0.016 0.000 0.458 161 S N -0.785 114.936 115.700 0.036 0.000 2.402 161 S HA -0.297 nan 4.470 nan 0.000 0.229 161 S C 2.199 176.807 174.600 0.013 0.000 1.021 161 S CA 3.614 61.824 58.200 0.017 0.000 0.974 161 S CB -0.455 62.782 63.200 0.061 0.000 0.800 161 S HN -0.113 8.131 8.310 0.040 0.090 0.484 162 E N 2.240 122.473 120.200 0.055 0.000 2.072 162 E HA -0.290 nan 4.350 nan 0.000 0.190 162 E C 2.364 178.970 176.600 0.010 0.000 0.982 162 E CA 2.849 59.275 56.400 0.042 0.000 0.803 162 E CB -0.139 29.604 29.700 0.071 0.000 0.755 162 E HN -0.533 7.746 8.360 0.066 0.121 0.453 163 R N -0.805 119.704 120.500 0.014 0.000 2.096 163 R HA -0.276 nan 4.340 nan 0.000 0.235 163 R C 2.551 178.852 176.300 0.002 0.000 1.127 163 R CA 3.011 59.117 56.100 0.010 0.000 0.968 163 R CB -0.130 30.179 30.300 0.015 0.000 0.861 163 R HN -0.297 7.986 8.270 0.021 0.000 0.440 164 L N -1.983 119.238 121.223 -0.004 0.000 2.093 164 L HA -0.277 nan 4.340 nan 0.000 0.208 164 L C 1.718 178.555 176.870 -0.054 0.000 1.085 164 L CA 2.827 57.659 54.840 -0.014 0.000 0.755 164 L CB 0.165 42.210 42.059 -0.022 0.000 0.904 164 L HN -0.137 8.085 8.230 -0.000 0.008 0.435 165 L N -4.018 117.159 121.223 -0.076 0.000 2.375 165 L HA -0.075 nan 4.340 nan 0.000 0.215 165 L C 0.125 176.967 176.870 -0.047 0.000 1.108 165 L CA 1.002 55.790 54.840 -0.086 0.000 0.830 165 L CB 0.922 42.918 42.059 -0.105 0.000 0.959 165 L HN -0.764 7.322 8.230 -0.065 0.106 0.457 166 L N -0.546 120.662 121.223 -0.025 0.000 2.302 166 L HA -0.024 nan 4.340 nan 0.000 0.285 166 L C -1.167 175.699 176.870 -0.006 0.000 1.090 166 L CA 0.046 54.880 54.840 -0.009 0.000 0.866 166 L CB -0.803 41.258 42.059 0.003 0.000 1.244 166 L HN -0.259 7.958 8.230 -0.021 0.000 0.435 167 N N 4.571 123.265 118.700 -0.011 0.000 2.425 167 N HA 0.115 nan 4.740 nan 0.000 0.289 167 N C -0.577 174.923 175.510 -0.017 0.000 1.074 167 N CA 0.410 53.452 53.050 -0.013 0.000 0.905 167 N CB 3.517 41.993 38.487 -0.019 0.000 1.586 167 N HN -0.285 8.061 8.380 -0.014 0.026 0.490 168 A N 5.016 127.825 122.820 -0.018 0.000 2.119 168 A HA -0.058 nan 4.320 nan 0.000 0.216 168 A C 0.225 177.781 177.584 -0.048 0.000 1.152 168 A CA 2.223 54.240 52.037 -0.033 0.000 0.708 168 A CB -0.013 18.969 19.000 -0.030 0.000 0.805 168 A HN 0.467 8.609 8.150 -0.013 0.000 0.460 169 E N -2.075 118.104 120.200 -0.036 0.000 2.476 169 E HA -0.032 nan 4.350 nan 0.000 0.191 169 E C -0.761 175.816 176.600 -0.038 0.000 1.064 169 E CA -0.275 56.102 56.400 -0.037 0.000 0.866 169 E CB -0.057 29.627 29.700 -0.026 0.000 0.952 169 E HN 0.112 8.775 8.360 -0.028 -0.319 0.492 170 N N 0.202 118.876 118.700 -0.042 0.000 2.443 170 N HA 0.340 nan 4.740 nan 0.000 0.295 170 N C -2.613 172.863 175.510 -0.057 0.000 1.076 170 N CA -2.393 50.631 53.050 -0.044 0.000 0.919 170 N CB 1.247 39.708 38.487 -0.042 0.000 1.176 170 N HN -0.631 7.520 8.380 -0.041 0.205 0.487 171 P HA 0.059 nan 4.420 nan 0.000 0.276 171 P C -0.785 176.443 177.300 -0.121 0.000 1.252 171 P CA -0.732 62.318 63.100 -0.083 0.000 0.802 171 P CB 0.905 32.567 31.700 -0.063 0.000 1.035 172 R N 0.877 121.260 120.500 -0.195 0.000 2.484 172 R HA -0.363 nan 4.340 nan 0.000 0.293 172 R C 0.516 176.495 176.300 -0.534 0.000 1.023 172 R CA 1.740 57.640 56.100 -0.333 0.000 1.037 172 R CB -0.038 30.010 30.300 -0.419 0.000 0.951 172 R HN 0.349 8.517 8.270 -0.170 0.000 0.418 173 G N 3.663 112.285 108.800 -0.296 0.000 2.179 173 G HA2 -0.320 nan 3.960 nan 0.000 0.220 173 G HA3 -0.320 nan 3.960 nan 0.000 0.220 173 G C 0.071 175.021 174.900 0.083 0.000 0.990 173 G CA -0.273 44.767 45.100 -0.099 0.000 0.646 173 G HN 0.063 8.251 8.290 -0.171 0.000 0.517 174 T N 4.779 119.355 114.554 0.037 0.000 2.930 174 T HA 0.523 nan 4.350 nan 0.000 0.306 174 T C -1.455 173.306 174.700 0.102 0.000 1.045 174 T CA 2.702 64.834 62.100 0.053 0.000 1.134 174 T CB 0.148 68.993 68.868 -0.039 0.000 0.961 174 T HN -0.655 7.565 8.240 -0.034 0.000 0.545 175 F N 0.853 120.756 119.950 -0.078 0.000 2.745 175 F HA 1.145 nan 4.527 nan 0.000 0.316 175 F C -3.284 172.441 175.800 -0.125 0.000 1.155 175 F CA -2.184 55.756 58.000 -0.101 0.000 0.937 175 F CB 3.408 42.354 39.000 -0.089 0.000 1.361 175 F HN 0.487 8.581 8.300 -0.343 0.000 0.472 176 L N -7.305 113.876 121.223 -0.069 0.000 2.582 176 L HA 0.704 nan 4.340 nan 0.000 0.257 176 L C -2.370 174.604 176.870 0.174 0.000 0.974 176 L CA -0.599 54.176 54.840 -0.108 0.000 0.851 176 L CB 3.142 44.793 42.059 -0.681 0.000 1.424 176 L HN -0.057 8.255 8.230 0.136 0.000 0.412 177 V N 0.138 120.250 119.914 0.330 0.000 2.435 177 V HA 0.736 nan 4.120 nan 0.000 0.290 177 V C -1.476 174.759 176.094 0.236 0.000 1.030 177 V CA -1.075 61.422 62.300 0.328 0.000 0.881 177 V CB 1.019 33.126 31.823 0.473 0.000 0.983 177 V HN 0.514 8.998 8.190 0.490 0.000 0.445 178 R N 3.522 124.152 120.500 0.215 0.000 2.808 178 R HA 0.727 nan 4.340 nan 0.000 0.272 178 R C -1.477 175.022 176.300 0.331 0.000 0.995 178 R CA -2.836 53.342 56.100 0.130 0.000 0.917 178 R CB 3.002 33.358 30.300 0.093 0.000 1.217 178 R HN 0.638 9.062 8.270 0.257 0.000 0.471 179 E N 1.041 121.420 120.200 0.299 0.000 2.384 179 E HA -0.173 nan 4.350 nan 0.000 0.266 179 E C -0.746 175.920 176.600 0.111 0.000 1.012 179 E CA 0.729 57.290 56.400 0.268 0.000 0.901 179 E CB 0.557 30.372 29.700 0.192 0.000 0.967 179 E HN -0.031 8.296 8.360 0.166 0.132 0.435 180 S N 4.681 120.396 115.700 0.026 0.000 2.481 180 S HA -0.141 nan 4.470 nan 0.000 0.282 180 S C 0.517 175.114 174.600 -0.005 0.000 1.243 180 S CA 0.491 58.700 58.200 0.015 0.000 1.078 180 S CB 0.781 63.974 63.200 -0.012 0.000 0.916 180 S HN 0.461 8.621 8.310 -0.070 0.108 0.495 181 E N 4.747 124.945 120.200 -0.003 0.000 2.216 181 E HA -0.059 nan 4.350 nan 0.000 0.192 181 E C 0.390 176.981 176.600 -0.015 0.000 0.988 181 E CA 1.492 57.887 56.400 -0.007 0.000 0.834 181 E CB -0.347 29.348 29.700 -0.008 0.000 0.772 181 E HN 0.452 8.810 8.360 -0.003 0.000 0.479 182 T N 2.029 116.571 114.554 -0.020 0.000 2.684 182 T HA 0.020 nan 4.350 nan 0.000 0.253 182 T C 0.484 175.174 174.700 -0.018 0.000 1.057 182 T CA 1.605 63.693 62.100 -0.020 0.000 1.162 182 T CB 0.205 69.058 68.868 -0.025 0.000 0.868 182 T HN -0.114 8.084 8.240 -0.023 0.028 0.409 183 T N 5.583 120.125 114.554 -0.020 0.000 2.739 183 T HA 0.147 nan 4.350 nan 0.000 0.298 183 T C -0.728 173.949 174.700 -0.039 0.000 0.929 183 T CA 0.067 62.153 62.100 -0.022 0.000 1.014 183 T CB -0.456 68.403 68.868 -0.015 0.000 0.914 183 T HN -0.348 7.880 8.240 -0.019 0.000 0.509 184 K N 6.070 126.450 120.400 -0.033 0.000 2.451 184 K HA 0.031 nan 4.320 nan 0.000 0.280 184 K C 0.650 177.214 176.600 -0.060 0.000 1.020 184 K CA 0.655 56.916 56.287 -0.042 0.000 1.008 184 K CB -0.243 32.243 32.500 -0.023 0.000 0.917 184 K HN 0.032 8.268 8.250 -0.023 0.000 0.478 185 G N 1.158 109.897 108.800 -0.101 0.000 2.317 185 G HA2 -0.304 nan 3.960 nan 0.000 0.227 185 G HA3 -0.304 nan 3.960 nan 0.000 0.227 185 G C -1.215 173.533 174.900 -0.254 0.000 1.042 185 G CA -0.050 44.971 45.100 -0.131 0.000 0.623 185 G HN 0.543 8.769 8.290 -0.108 0.000 0.509 186 A N 0.404 123.096 122.820 -0.214 0.000 2.246 186 A HA 0.400 nan 4.320 nan 0.000 0.291 186 A C -1.462 175.905 177.584 -0.361 0.000 1.103 186 A CA -0.480 51.448 52.037 -0.182 0.000 0.844 186 A CB 1.618 20.592 19.000 -0.042 0.000 1.136 186 A HN -0.582 7.409 8.150 -0.142 0.074 0.500 187 Y N -3.607 116.779 120.300 0.144 0.000 2.686 187 Y HA 0.798 nan 4.550 nan 0.000 0.330 187 Y C -1.399 174.574 175.900 0.121 0.000 1.082 187 Y CA -1.467 56.725 58.100 0.154 0.000 1.158 187 Y CB 4.691 43.254 38.460 0.173 0.000 1.333 187 Y HN -0.007 8.411 8.280 0.230 0.000 0.519 188 C N -0.524 118.976 119.300 0.334 0.000 2.701 188 C HA 0.670 nan 4.460 nan 0.000 0.336 188 C C -2.416 172.702 174.990 0.214 0.000 1.123 188 C CA -1.416 57.741 59.018 0.231 0.000 1.326 188 C CB 2.521 30.375 27.740 0.190 0.000 1.833 188 C HN 0.512 8.990 8.230 0.414 0.000 0.473 189 L N 7.457 128.793 121.223 0.189 0.000 2.264 189 L HA 0.596 nan 4.340 nan 0.000 0.287 189 L C -2.053 174.928 176.870 0.184 0.000 1.039 189 L CA -1.026 53.904 54.840 0.151 0.000 0.829 189 L CB 2.163 44.239 42.059 0.030 0.000 1.211 189 L HN 1.047 9.298 8.230 0.209 0.104 0.427 190 S N 8.728 124.491 115.700 0.105 0.000 2.452 190 S HA 0.440 nan 4.470 nan 0.000 0.284 190 S C -1.646 172.948 174.600 -0.009 0.000 1.171 190 S CA 0.225 58.390 58.200 -0.058 0.000 1.064 190 S CB 0.442 63.614 63.200 -0.047 0.000 0.967 190 S HN -0.084 8.295 8.310 0.116 0.000 0.484 191 V N 5.405 125.306 119.914 -0.020 0.000 2.604 191 V HA 0.655 nan 4.120 nan 0.000 0.305 191 V C -1.160 174.925 176.094 -0.015 0.000 1.043 191 V CA -1.906 60.425 62.300 0.052 0.000 0.888 191 V CB 2.906 34.803 31.823 0.122 0.000 0.995 191 V HN 0.575 8.702 8.190 -0.105 0.000 0.429 192 S N 4.198 119.892 115.700 -0.010 0.000 2.601 192 S HA 0.658 nan 4.470 nan 0.000 0.271 192 S C -1.173 173.429 174.600 0.004 0.000 1.305 192 S CA -0.589 57.599 58.200 -0.021 0.000 1.022 192 S CB 1.049 64.234 63.200 -0.026 0.000 0.940 192 S HN 0.732 9.047 8.310 0.009 0.000 0.525 193 D N 1.823 122.238 120.400 0.025 0.000 2.599 193 D HA 0.345 nan 4.640 nan 0.000 0.252 193 D C -2.656 173.718 176.300 0.123 0.000 1.232 193 D CA -0.308 53.729 54.000 0.062 0.000 0.819 193 D CB 4.185 45.017 40.800 0.052 0.000 1.401 193 D HN 0.331 8.713 8.370 0.020 0.000 0.429 194 F N 0.305 120.248 119.950 -0.010 0.000 2.578 194 F HA 0.553 nan 4.527 nan 0.000 0.311 194 F C -2.814 172.992 175.800 0.011 0.000 1.094 194 F CA -2.147 55.849 58.000 -0.006 0.000 0.923 194 F CB 4.004 42.997 39.000 -0.012 0.000 1.230 194 F HN 0.033 8.450 8.300 0.194 0.000 0.450 195 D N 4.327 124.208 120.400 -0.865 0.000 2.661 195 D HA 0.112 nan 4.640 nan 0.000 0.228 195 D C -1.100 174.580 176.300 -1.034 0.000 1.183 195 D CA -1.614 52.011 54.000 -0.625 0.000 0.844 195 D CB 2.744 43.373 40.800 -0.285 0.000 1.555 195 D HN -0.182 7.370 8.370 -1.182 0.109 0.453 196 N N 0.346 118.743 118.700 -0.506 0.000 2.043 196 N HA -0.268 nan 4.740 nan 0.000 0.193 196 N C 1.059 176.420 175.510 -0.249 0.000 1.037 196 N CA 2.763 55.640 53.050 -0.288 0.000 0.851 196 N CB -0.635 37.812 38.487 -0.066 0.000 1.027 196 N HN 0.295 8.511 8.380 -0.273 0.000 0.422 197 A N -1.328 121.375 122.820 -0.195 0.000 2.032 197 A HA -0.180 nan 4.320 nan 0.000 0.221 197 A C 0.209 177.708 177.584 -0.141 0.000 1.165 197 A CA 2.262 54.219 52.037 -0.134 0.000 0.645 197 A CB 0.006 18.946 19.000 -0.099 0.000 0.807 197 A HN 0.310 8.352 8.150 -0.181 0.000 0.453 198 K N -6.517 113.760 120.400 -0.205 0.000 2.589 198 K HA 0.064 nan 4.320 nan 0.000 0.218 198 K C -0.485 176.011 176.600 -0.173 0.000 1.468 198 K CA -0.986 55.212 56.287 -0.147 0.000 1.002 198 K CB 2.120 34.552 32.500 -0.114 0.000 1.200 198 K HN -0.575 7.674 8.250 -0.312 -0.187 0.614 199 G N 0.348 108.924 108.800 -0.374 0.000 2.525 199 G HA2 -0.350 nan 3.960 nan 0.000 0.248 199 G HA3 -0.350 nan 3.960 nan 0.000 0.248 199 G C -1.102 173.705 174.900 -0.155 0.000 1.238 199 G CA -0.447 44.434 45.100 -0.364 0.000 0.926 199 G HN -0.376 7.579 8.290 -0.519 0.023 0.574 200 L N 2.316 123.647 121.223 0.179 0.000 2.513 200 L HA -0.092 nan 4.340 nan 0.000 0.272 200 L C -0.115 176.783 176.870 0.048 0.000 1.187 200 L CA 1.260 56.203 54.840 0.173 0.000 0.895 200 L CB -0.059 42.094 42.059 0.157 0.000 1.147 200 L HN 0.211 8.597 8.230 0.260 0.000 0.483 201 N N 1.088 119.801 118.700 0.022 0.000 2.598 201 N HA 0.178 nan 4.740 nan 0.000 0.263 201 N C -2.551 172.940 175.510 -0.033 0.000 1.254 201 N CA -0.518 52.525 53.050 -0.011 0.000 0.863 201 N CB 3.196 41.664 38.487 -0.032 0.000 1.586 201 N HN 0.260 8.664 8.380 0.040 0.000 0.491 202 V N -0.376 119.500 119.914 -0.065 0.000 2.435 202 V HA 0.380 nan 4.120 nan 0.000 0.290 202 V C 0.072 176.012 176.094 -0.256 0.000 1.030 202 V CA -1.338 60.865 62.300 -0.161 0.000 0.881 202 V CB 0.648 32.362 31.823 -0.182 0.000 0.983 202 V HN 0.194 8.361 8.190 -0.038 0.000 0.445 203 K N 4.658 124.881 120.400 -0.296 0.000 2.138 203 K HA 0.333 nan 4.320 nan 0.000 0.263 203 K C -1.295 174.955 176.600 -0.584 0.000 0.965 203 K CA -2.416 53.660 56.287 -0.353 0.000 0.868 203 K CB 2.368 34.727 32.500 -0.235 0.000 1.083 203 K HN 0.635 8.759 8.250 -0.210 0.000 0.443 204 H N 1.574 120.403 119.070 -0.402 0.000 2.589 204 H HA 0.477 nan 4.556 nan 0.000 0.335 204 H C -0.874 174.190 175.328 -0.441 0.000 1.019 204 H CA -0.802 55.080 56.048 -0.276 0.000 1.213 204 H CB 1.528 31.203 29.762 -0.146 0.000 1.472 204 H HN 0.310 8.360 8.280 -0.384 0.000 0.508 205 Y N 3.221 123.565 120.300 0.073 0.000 2.338 205 Y HA 0.107 nan 4.550 nan 0.000 0.328 205 Y C -1.439 174.491 175.900 0.051 0.000 0.965 205 Y CA -1.629 56.490 58.100 0.031 0.000 1.208 205 Y CB 1.834 40.265 38.460 -0.048 0.000 1.132 205 Y HN 0.827 9.120 8.280 0.211 0.114 0.469 206 K N 4.772 125.278 120.400 0.176 0.000 2.350 206 K HA 0.128 nan 4.320 nan 0.000 0.279 206 K C -0.863 175.812 176.600 0.125 0.000 1.027 206 K CA 0.017 56.381 56.287 0.129 0.000 0.969 206 K CB 0.597 33.145 32.500 0.081 0.000 0.954 206 K HN 0.379 8.718 8.250 0.148 0.000 0.474 207 I N 7.311 127.963 120.570 0.137 0.000 2.362 207 I HA 0.177 nan 4.170 nan 0.000 0.289 207 I C -1.363 174.810 176.117 0.093 0.000 0.994 207 I CA -0.900 60.483 61.300 0.138 0.000 1.158 207 I CB 1.539 39.678 38.000 0.233 0.000 1.315 207 I HN 0.664 8.866 8.210 0.172 0.111 0.451 208 R N 6.910 127.294 120.500 -0.193 0.000 2.514 208 R HA 0.423 nan 4.340 nan 0.000 0.301 208 R C -1.876 174.291 176.300 -0.220 0.000 0.962 208 R CA -1.656 54.282 56.100 -0.270 0.000 0.882 208 R CB 2.861 32.845 30.300 -0.527 0.000 1.143 208 R HN 0.220 8.226 8.270 -0.439 0.000 0.452 209 K N 4.456 124.799 120.400 -0.094 0.000 2.227 209 K HA 0.215 nan 4.320 nan 0.000 0.280 209 K C -0.665 175.818 176.600 -0.196 0.000 1.041 209 K CA -0.870 55.222 56.287 -0.325 0.000 0.905 209 K CB 0.808 33.151 32.500 -0.262 0.000 1.068 209 K HN 0.268 8.503 8.250 -0.025 0.000 0.470 210 L N 8.011 129.112 121.223 -0.203 0.000 2.436 210 L HA -0.006 nan 4.340 nan 0.000 0.265 210 L C 0.365 177.189 176.870 -0.078 0.000 1.168 210 L CA 1.004 55.812 54.840 -0.053 0.000 0.815 210 L CB 0.969 43.029 42.059 0.002 0.000 1.109 210 L HN 0.598 8.503 8.230 -0.348 0.117 0.462 211 D N 0.960 121.343 120.400 -0.028 0.000 2.084 211 D HA -0.179 nan 4.640 nan 0.000 0.194 211 D C 1.008 177.291 176.300 -0.029 0.000 0.990 211 D CA 2.749 56.735 54.000 -0.023 0.000 0.826 211 D CB -0.477 40.319 40.800 -0.007 0.000 0.971 211 D HN 0.368 8.736 8.370 -0.002 0.000 0.453 212 S N -1.186 114.498 115.700 -0.026 0.000 2.382 212 S HA -0.151 nan 4.470 nan 0.000 0.228 212 S C 0.760 175.340 174.600 -0.034 0.000 1.027 212 S CA 1.667 59.853 58.200 -0.023 0.000 0.991 212 S CB 0.839 64.028 63.200 -0.019 0.000 0.823 212 S HN -0.089 8.208 8.310 -0.021 0.000 0.469 213 G N -0.229 108.527 108.800 -0.073 0.000 3.685 213 G HA2 -0.111 nan 3.960 nan 0.000 0.215 213 G HA3 -0.111 nan 3.960 nan 0.000 0.215 213 G C -0.611 174.149 174.900 -0.233 0.000 0.987 213 G CA -0.387 44.651 45.100 -0.104 0.000 0.884 213 G HN -0.270 7.879 8.290 -0.085 0.089 0.406 214 G N -0.458 108.250 108.800 -0.154 0.000 2.583 214 G HA2 0.137 nan 3.960 nan 0.000 0.275 214 G HA3 0.137 nan 3.960 nan 0.000 0.275 214 G C -1.704 172.950 174.900 -0.410 0.000 1.342 214 G CA -0.264 44.775 45.100 -0.102 0.000 1.030 214 G HN -0.487 7.753 8.290 -0.084 0.000 0.520 215 F N -3.178 116.896 119.950 0.207 0.000 2.599 215 F HA 0.871 nan 4.527 nan 0.000 0.311 215 F C -1.671 174.317 175.800 0.313 0.000 1.076 215 F CA -1.237 56.884 58.000 0.202 0.000 0.937 215 F CB 4.644 43.763 39.000 0.199 0.000 1.282 215 F HN 0.026 8.564 8.300 0.397 0.000 0.460 216 Y N -4.814 115.715 120.300 0.381 0.000 2.592 216 Y HA 0.540 nan 4.550 nan 0.000 0.334 216 Y C -2.331 173.733 175.900 0.274 0.000 1.136 216 Y CA -1.112 57.163 58.100 0.292 0.000 1.042 216 Y CB 2.144 40.679 38.460 0.125 0.000 1.325 216 Y HN 0.122 8.436 8.280 0.055 0.000 0.457 217 I N 0.492 121.327 120.570 0.440 0.000 3.300 217 I HA 0.173 nan 4.170 nan 0.000 0.279 217 I C 0.076 176.438 176.117 0.409 0.000 1.172 217 I CA 0.979 62.460 61.300 0.302 0.000 1.431 217 I CB 1.529 39.605 38.000 0.126 0.000 1.240 217 I HN 0.773 9.299 8.210 0.527 0.000 0.453 218 T N -3.720 111.064 114.554 0.382 0.000 2.742 218 T HA 0.367 nan 4.350 nan 0.000 0.282 218 T C -0.467 174.287 174.700 0.090 0.000 1.025 218 T CA -1.153 61.085 62.100 0.230 0.000 1.020 218 T CB 1.800 70.771 68.868 0.171 0.000 1.317 218 T HN -0.412 8.069 8.240 0.401 0.000 0.538 219 S N -2.582 113.111 115.700 -0.011 0.000 2.558 219 S HA 0.098 nan 4.470 nan 0.000 0.217 219 S C 0.901 175.452 174.600 -0.082 0.000 0.975 219 S CA 0.683 58.820 58.200 -0.105 0.000 0.912 219 S CB 0.295 63.432 63.200 -0.104 0.000 0.776 219 S HN 0.251 8.574 8.310 0.022 0.000 0.526 220 R N 2.682 123.161 120.500 -0.034 0.000 2.066 220 R HA -0.142 nan 4.340 nan 0.000 0.232 220 R C -0.077 176.145 176.300 -0.130 0.000 1.131 220 R CA 1.859 57.929 56.100 -0.049 0.000 0.955 220 R CB 0.716 31.024 30.300 0.012 0.000 0.851 220 R HN -0.396 7.832 8.270 0.013 0.050 0.432 221 T N -3.741 110.704 114.554 -0.181 0.000 2.923 221 T HA 0.255 nan 4.350 nan 0.000 0.311 221 T C -2.251 172.172 174.700 -0.462 0.000 1.183 221 T CA -1.131 60.713 62.100 -0.426 0.000 1.020 221 T CB 2.246 70.693 68.868 -0.702 0.000 1.165 221 T HN -0.382 7.809 8.240 -0.082 0.000 0.482 222 Q N -0.115 119.303 119.800 -0.638 0.000 2.433 222 Q HA 0.654 nan 4.340 nan 0.000 0.279 222 Q C -1.620 173.822 176.000 -0.929 0.000 1.105 222 Q CA -1.836 53.677 55.803 -0.483 0.000 0.815 222 Q CB 2.459 31.122 28.738 -0.124 0.000 1.403 222 Q HN 0.007 7.906 8.270 -0.619 0.000 0.435 223 F N -1.166 118.833 119.950 0.081 0.000 2.551 223 F HA 0.317 nan 4.527 nan 0.000 0.316 223 F C -0.050 175.845 175.800 0.158 0.000 1.089 223 F CA -0.805 57.242 58.000 0.078 0.000 0.915 223 F CB 2.978 42.036 39.000 0.096 0.000 1.186 223 F HN 0.595 8.985 8.300 0.150 0.000 0.456 224 N N 1.880 120.760 118.700 0.299 0.000 2.459 224 N HA -0.152 nan 4.740 nan 0.000 0.181 224 N C -1.016 174.697 175.510 0.338 0.000 1.046 224 N CA 1.870 55.068 53.050 0.247 0.000 0.904 224 N CB 0.551 39.131 38.487 0.155 0.000 0.964 224 N HN 0.503 9.040 8.380 0.262 0.000 0.444 225 S N -2.835 113.081 115.700 0.360 0.000 2.618 225 S HA 0.069 nan 4.470 nan 0.000 0.277 225 S C -0.485 174.142 174.600 0.045 0.000 1.138 225 S CA -0.908 57.452 58.200 0.265 0.000 0.844 225 S CB 2.536 65.830 63.200 0.156 0.000 1.127 225 S HN -0.515 8.016 8.310 0.365 -0.002 0.474 226 L N 1.005 122.057 121.223 -0.285 0.000 2.141 226 L HA -0.260 nan 4.340 nan 0.000 0.209 226 L C 1.335 178.069 176.870 -0.226 0.000 1.094 226 L CA 3.251 57.826 54.840 -0.441 0.000 0.763 226 L CB -0.277 41.475 42.059 -0.512 0.000 0.908 226 L HN 0.535 8.597 8.230 -0.282 0.000 0.437 227 Q N -1.818 118.006 119.800 0.039 0.000 2.167 227 Q HA -0.360 nan 4.340 nan 0.000 0.202 227 Q C 2.310 178.279 176.000 -0.051 0.000 0.970 227 Q CA 3.253 59.138 55.803 0.136 0.000 0.855 227 Q CB -1.058 27.844 28.738 0.273 0.000 0.911 227 Q HN 0.148 8.462 8.270 0.074 0.000 0.438 228 Q N -0.749 119.016 119.800 -0.059 0.000 2.224 228 Q HA -0.258 nan 4.340 nan 0.000 0.203 228 Q C 2.701 178.399 176.000 -0.503 0.000 0.970 228 Q CA 2.651 58.406 55.803 -0.081 0.000 0.865 228 Q CB -0.202 28.620 28.738 0.140 0.000 0.922 228 Q HN -0.598 7.571 8.270 -0.001 0.100 0.445 229 L N -0.129 120.642 121.223 -0.754 0.000 2.023 229 L HA -0.280 nan 4.340 nan 0.000 0.205 229 L C 1.347 177.878 176.870 -0.565 0.000 1.073 229 L CA 3.493 57.640 54.840 -1.155 0.000 0.745 229 L CB 0.048 41.699 42.059 -0.681 0.000 0.900 229 L HN -0.627 7.197 8.230 -0.456 0.132 0.435 230 V N -0.962 118.632 119.914 -0.535 0.000 2.332 230 V HA -0.559 nan 4.120 nan 0.000 0.248 230 V C 1.954 177.827 176.094 -0.369 0.000 1.055 230 V CA 4.211 66.162 62.300 -0.581 0.000 1.038 230 V CB -1.171 30.107 31.823 -0.909 0.000 0.651 230 V HN -0.116 7.730 8.190 -0.574 0.000 0.450 231 A N -1.279 121.397 122.820 -0.240 0.000 1.940 231 A HA -0.313 nan 4.320 nan 0.000 0.219 231 A C 1.777 179.282 177.584 -0.131 0.000 1.176 231 A CA 3.078 55.040 52.037 -0.126 0.000 0.631 231 A CB -0.616 18.362 19.000 -0.037 0.000 0.814 231 A HN 0.119 8.125 8.150 -0.240 0.000 0.446 232 Y N -0.567 119.556 120.300 -0.295 0.000 2.184 232 Y HA -0.396 nan 4.550 nan 0.000 0.290 232 Y C 1.726 177.451 175.900 -0.292 0.000 1.129 232 Y CA 3.819 61.765 58.100 -0.258 0.000 1.144 232 Y CB 0.678 38.936 38.460 -0.336 0.000 0.995 232 Y HN -0.624 7.428 8.280 -0.193 0.113 0.513 233 Y N -3.297 116.903 120.300 -0.167 0.000 2.583 233 Y HA -0.231 nan 4.550 nan 0.000 0.293 233 Y C 2.417 178.120 175.900 -0.328 0.000 1.157 233 Y CA 2.751 60.712 58.100 -0.232 0.000 1.315 233 Y CB -0.863 37.455 38.460 -0.237 0.000 1.021 233 Y HN 0.111 8.316 8.280 -0.124 0.000 0.536 234 S N 1.062 116.626 115.700 -0.225 0.000 2.428 234 S HA -0.335 nan 4.470 nan 0.000 0.230 234 S C 1.072 175.524 174.600 -0.246 0.000 1.014 234 S CA 3.679 61.749 58.200 -0.218 0.000 0.957 234 S CB -0.290 62.807 63.200 -0.173 0.000 0.784 234 S HN 0.108 8.226 8.310 -0.234 0.052 0.499 235 K N -2.097 118.052 120.400 -0.419 0.000 2.335 235 K HA -0.001 nan 4.320 nan 0.000 0.195 235 K C 0.186 176.251 176.600 -0.892 0.000 1.058 235 K CA 0.313 56.205 56.287 -0.658 0.000 0.988 235 K CB 1.576 33.513 32.500 -0.939 0.000 0.880 235 K HN -0.502 7.336 8.250 -0.436 0.151 0.513 236 H N -0.698 118.148 119.070 -0.374 0.000 2.924 236 H HA 0.218 nan 4.556 nan 0.000 0.333 236 H C -1.069 174.218 175.328 -0.069 0.000 0.979 236 H CA -1.075 54.793 56.048 -0.299 0.000 1.326 236 H CB 1.804 31.258 29.762 -0.513 0.000 1.600 236 H HN -0.319 7.541 8.280 -0.549 0.091 0.520 237 A N 3.542 126.413 122.820 0.085 0.000 1.898 237 A HA -0.141 nan 4.320 nan 0.000 0.216 237 A C -0.333 177.384 177.584 0.221 0.000 1.181 237 A CA 1.554 53.653 52.037 0.104 0.000 0.620 237 A CB 0.509 19.498 19.000 -0.019 0.000 0.819 237 A HN 0.419 8.585 8.150 0.027 0.000 0.442 238 D N -4.990 115.526 120.400 0.193 0.000 2.706 238 D HA -0.314 nan 4.640 nan 0.000 0.230 238 D C -0.180 176.229 176.300 0.180 0.000 1.184 238 D CA 1.109 55.236 54.000 0.211 0.000 0.628 238 D CB -1.582 39.422 40.800 0.340 0.000 1.019 238 D HN 0.253 8.704 8.370 0.135 0.000 0.415 239 G N -6.212 102.644 108.800 0.094 0.000 2.352 239 G HA2 -0.322 nan 3.960 nan 0.000 0.204 239 G HA3 -0.322 nan 3.960 nan 0.000 0.204 239 G C -0.626 174.276 174.900 0.003 0.000 1.004 239 G CA -0.330 44.807 45.100 0.062 0.000 0.648 239 G HN -0.324 7.999 8.290 0.076 0.013 0.491 240 L N 0.091 121.246 121.223 -0.114 0.000 2.464 240 L HA -0.043 nan 4.340 nan 0.000 0.264 240 L C 0.429 177.297 176.870 -0.004 0.000 1.199 240 L CA -0.026 54.671 54.840 -0.237 0.000 0.818 240 L CB 0.366 42.123 42.059 -0.504 0.000 1.102 240 L HN -0.147 7.872 8.230 -0.076 0.166 0.473 241 C N -2.871 116.490 119.300 0.102 0.000 2.422 241 C HA -0.243 nan 4.460 nan 0.000 0.279 241 C C -0.748 174.328 174.990 0.143 0.000 1.305 241 C CA 0.639 59.742 59.018 0.141 0.000 1.757 241 C CB 0.133 27.985 27.740 0.187 0.000 1.962 241 C HN 0.036 8.372 8.230 0.177 0.000 0.499 242 H N -2.731 116.344 119.070 0.009 0.000 3.068 242 H HA 0.111 nan 4.556 nan 0.000 0.342 242 H C -1.994 173.307 175.328 -0.045 0.000 1.284 242 H CA -1.166 54.881 56.048 -0.002 0.000 1.181 242 H CB 1.874 31.649 29.762 0.021 0.000 1.898 242 H HN -0.726 7.578 8.280 0.101 0.037 0.540 243 R N 2.587 123.032 120.500 -0.091 0.000 2.698 243 R HA -0.042 nan 4.340 nan 0.000 0.266 243 R C -0.905 175.470 176.300 0.124 0.000 1.026 243 R CA 0.611 56.699 56.100 -0.020 0.000 1.102 243 R CB 0.660 30.888 30.300 -0.121 0.000 0.978 243 R HN 0.194 8.118 8.270 -0.576 0.000 0.436 244 L N 4.188 125.364 121.223 -0.077 0.000 2.369 244 L HA -0.050 nan 4.340 nan 0.000 0.279 244 L C 0.179 177.081 176.870 0.053 0.000 1.108 244 L CA 0.667 55.407 54.840 -0.167 0.000 0.852 244 L CB -0.825 40.734 42.059 -0.832 0.000 1.169 244 L HN 0.084 8.121 8.230 -0.141 0.108 0.452 245 T N 0.783 115.460 114.554 0.205 0.000 3.535 245 T HA 0.151 nan 4.350 nan 0.000 0.223 245 T C 0.590 175.433 174.700 0.237 0.000 0.933 245 T CA 0.147 62.349 62.100 0.171 0.000 1.445 245 T CB 0.806 69.731 68.868 0.095 0.000 1.286 245 T HN 0.367 8.610 8.240 0.229 0.134 0.436 246 T N 4.583 119.242 114.554 0.175 0.000 2.902 246 T HA 0.274 nan 4.350 nan 0.000 0.283 246 T C -1.163 173.484 174.700 -0.089 0.000 1.009 246 T CA 0.154 62.299 62.100 0.076 0.000 1.051 246 T CB 1.547 70.424 68.868 0.016 0.000 0.999 246 T HN -0.029 8.292 8.240 0.135 0.000 0.474 247 V N 2.931 122.715 119.914 -0.216 0.000 2.614 247 V HA 0.132 nan 4.120 nan 0.000 0.291 247 V C 0.573 176.510 176.094 -0.262 0.000 1.049 247 V CA -0.232 61.757 62.300 -0.518 0.000 1.038 247 V CB 0.382 32.092 31.823 -0.189 0.000 0.980 247 V HN 0.157 8.313 8.190 -0.058 0.000 0.481 248 C N 10.038 129.132 119.300 -0.343 0.000 2.409 248 C HA -0.038 nan 4.460 nan 0.000 0.398 248 C C -0.964 174.037 174.990 0.018 0.000 1.507 248 C CA -0.527 58.355 59.018 -0.226 0.000 1.460 248 C CB -1.006 26.405 27.740 -0.549 0.000 2.472 248 C HN 0.433 8.225 8.230 -0.577 0.092 0.614 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.138 63.100 0.064 0.000 0.800 249 P CB 0.000 31.711 31.700 0.019 0.000 0.726