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 3ds1_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FYKTLRAEQA SQEVKNWMTA TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQGVGGPGHK A 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 148 T HA 0.000 nan 4.350 nan 0.000 0.228 148 T C 0.000 174.668 174.700 -0.053 0.000 1.109 148 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 148 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 149 S N -0.432 115.234 115.700 -0.055 0.000 2.548 149 S HA 0.579 5.048 4.470 -0.000 0.000 0.286 149 S C 0.726 175.268 174.600 -0.098 0.000 1.098 149 S CA -0.653 57.507 58.200 -0.068 0.000 0.930 149 S CB 1.249 64.423 63.200 -0.043 0.000 1.070 149 S HN 0.697 nan 8.310 nan 0.000 0.480 150 I N 4.507 124.987 120.570 -0.149 0.000 2.423 150 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 150 I C 1.654 177.692 176.117 -0.131 0.000 1.151 150 I CA 1.468 62.626 61.300 -0.236 0.000 1.421 150 I CB -0.352 37.438 38.000 -0.350 0.000 1.079 150 I HN 0.791 nan 8.210 nan 0.000 0.431 151 L N -0.198 120.982 121.223 -0.071 0.000 2.275 151 L HA -0.142 4.197 4.340 -0.000 0.000 0.215 151 L C 1.393 178.268 176.870 0.009 0.000 1.119 151 L CA 0.809 55.637 54.840 -0.020 0.000 0.790 151 L CB -0.723 41.326 42.059 -0.016 0.000 0.919 151 L HN 0.209 nan 8.230 nan 0.000 0.443 152 D N -0.154 120.244 120.400 -0.003 0.000 2.349 152 D HA 0.087 4.727 4.640 -0.000 0.000 0.215 152 D C 0.704 177.031 176.300 0.046 0.000 1.016 152 D CA 0.454 54.463 54.000 0.015 0.000 0.870 152 D CB 0.448 41.247 40.800 -0.002 0.000 0.917 152 D HN 0.110 nan 8.370 nan 0.000 0.524 153 I N 2.676 123.290 120.570 0.073 0.000 2.312 153 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 153 I C 0.622 176.915 176.117 0.293 0.000 1.031 153 I CA -0.274 61.126 61.300 0.167 0.000 1.293 153 I CB 0.386 38.475 38.000 0.150 0.000 1.403 153 I HN -0.084 nan 8.210 nan 0.000 0.484 154 R N 4.351 124.984 120.500 0.221 0.000 2.698 154 R HA 0.486 4.825 4.340 -0.000 0.000 0.275 154 R C -0.746 175.494 176.300 -0.101 0.000 1.001 154 R CA -0.951 55.202 56.100 0.088 0.000 0.896 154 R CB 1.835 32.144 30.300 0.015 0.000 1.218 154 R HN 0.523 nan 8.270 nan 0.000 0.462 155 Q N 1.386 120.830 119.800 -0.595 0.000 2.311 155 Q HA 0.190 4.530 4.340 -0.000 0.000 0.272 155 Q C 0.096 175.971 176.000 -0.208 0.000 1.012 155 Q CA 0.166 55.618 55.803 -0.584 0.000 0.891 155 Q CB 0.869 29.075 28.738 -0.886 0.000 1.201 155 Q HN 0.826 nan 8.270 nan 0.000 0.391 156 G N 4.249 112.999 108.800 -0.084 0.000 2.614 156 G HA2 0.057 4.017 3.960 -0.000 0.000 0.239 156 G HA3 0.057 4.017 3.960 -0.000 0.000 0.239 156 G C -1.569 173.305 174.900 -0.044 0.000 1.240 156 G CA -0.957 44.120 45.100 -0.039 0.000 0.842 156 G HN 0.661 nan 8.290 nan 0.000 0.584 157 P HA -0.082 nan 4.420 nan 0.000 0.218 157 P C 0.883 178.175 177.300 -0.013 0.000 1.148 157 P CA 1.486 64.571 63.100 -0.025 0.000 0.822 157 P CB 0.302 31.993 31.700 -0.016 0.000 0.784 158 K N -0.842 119.556 120.400 -0.003 0.000 2.469 158 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 158 K C 0.557 177.171 176.600 0.023 0.000 1.047 158 K CA -0.235 56.058 56.287 0.009 0.000 1.072 158 K CB 0.683 33.189 32.500 0.010 0.000 0.863 158 K HN 0.151 nan 8.250 nan 0.000 0.530 159 E N 2.810 123.023 120.200 0.023 0.000 2.376 159 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 159 E C -2.463 174.183 176.600 0.076 0.000 1.009 159 E CA -2.125 54.301 56.400 0.044 0.000 0.902 159 E CB 0.612 30.337 29.700 0.042 0.000 0.972 159 E HN -0.156 nan 8.360 nan 0.000 0.439 160 P HA -0.086 nan 4.420 nan 0.000 0.262 160 P C -0.162 177.244 177.300 0.177 0.000 1.182 160 P CA 0.187 63.359 63.100 0.119 0.000 0.761 160 P CB 0.254 32.007 31.700 0.089 0.000 0.795 161 F N 5.553 125.547 119.950 0.073 0.000 2.120 161 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 161 F C 2.143 178.016 175.800 0.121 0.000 1.095 161 F CA 1.838 59.913 58.000 0.126 0.000 1.249 161 F CB -0.247 38.802 39.000 0.081 0.000 0.995 161 F HN 0.260 nan 8.300 nan 0.000 0.480 162 R N 0.043 120.584 120.500 0.067 0.000 2.127 162 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 162 R C 1.635 177.885 176.300 -0.083 0.000 1.134 162 R CA 2.040 58.110 56.100 -0.051 0.000 0.975 162 R CB -1.341 28.980 30.300 0.035 0.000 0.865 162 R HN 0.192 nan 8.270 nan 0.000 0.447 163 D N -0.291 120.104 120.400 -0.009 0.000 2.123 163 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 163 D C 1.613 177.923 176.300 0.017 0.000 0.976 163 D CA 1.111 55.119 54.000 0.013 0.000 0.831 163 D CB -0.395 40.435 40.800 0.050 0.000 0.974 163 D HN 0.321 nan 8.370 nan 0.000 0.469 164 Y N 1.478 121.702 120.300 -0.127 0.000 2.181 164 Y HA -0.182 4.367 4.550 -0.001 0.000 0.288 164 Y C 2.000 177.804 175.900 -0.161 0.000 1.146 164 Y CA 1.004 59.030 58.100 -0.123 0.000 1.164 164 Y CB -0.534 37.847 38.460 -0.132 0.000 0.982 164 Y HN -0.190 nan 8.280 nan 0.000 0.515 165 V N 0.961 120.504 119.914 -0.618 0.000 2.332 165 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 165 V C 2.378 178.334 176.094 -0.230 0.000 1.055 165 V CA 2.259 64.178 62.300 -0.636 0.000 1.038 165 V CB -0.776 30.656 31.823 -0.652 0.000 0.651 165 V HN 0.464 nan 8.190 nan 0.000 0.450 166 D N 0.077 120.395 120.400 -0.135 0.000 2.104 166 D HA -0.185 4.454 4.640 -0.000 0.000 0.194 166 D C 2.426 178.760 176.300 0.057 0.000 0.994 166 D CA 1.458 55.461 54.000 0.004 0.000 0.830 166 D CB -0.014 40.786 40.800 0.000 0.000 0.959 166 D HN 0.400 nan 8.370 nan 0.000 0.452 167 R N -0.684 119.824 120.500 0.014 0.000 2.075 167 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 167 R C 2.469 178.779 176.300 0.016 0.000 1.126 167 R CA 0.808 56.924 56.100 0.026 0.000 0.963 167 R CB -0.582 29.755 30.300 0.061 0.000 0.858 167 R HN 0.249 nan 8.270 nan 0.000 0.435 168 F N 0.693 120.526 119.950 -0.194 0.000 2.102 168 F HA -0.297 4.229 4.527 -0.001 0.000 0.298 168 F C 2.355 178.098 175.800 -0.095 0.000 1.105 168 F CA 1.496 59.370 58.000 -0.209 0.000 1.239 168 F CB -0.399 38.329 39.000 -0.454 0.000 0.991 168 F HN -0.026 nan 8.300 nan 0.000 0.474 169 Y N 1.552 121.890 120.300 0.063 0.000 2.128 169 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 169 Y C 2.264 178.119 175.900 -0.074 0.000 1.154 169 Y CA 2.179 60.282 58.100 0.005 0.000 1.149 169 Y CB -0.718 37.743 38.460 0.002 0.000 0.976 169 Y HN 0.032 nan 8.280 nan 0.000 0.505 170 K N -0.888 119.404 120.400 -0.180 0.000 2.057 170 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 170 K C 2.011 178.446 176.600 -0.274 0.000 1.049 170 K CA 1.973 58.089 56.287 -0.285 0.000 0.931 170 K CB -0.379 32.055 32.500 -0.109 0.000 0.714 170 K HN 0.284 nan 8.250 nan 0.000 0.440 171 T N 1.591 116.006 114.554 -0.231 0.000 2.857 171 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 171 T C 1.640 176.167 174.700 -0.288 0.000 1.048 171 T CA 0.754 62.714 62.100 -0.233 0.000 1.139 171 T CB -0.109 68.625 68.868 -0.224 0.000 0.874 171 T HN 0.049 nan 8.240 nan 0.000 0.455 172 L N 1.352 122.350 121.223 -0.375 0.000 2.156 172 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 172 L C 2.357 179.079 176.870 -0.247 0.000 1.095 172 L CA 1.475 56.109 54.840 -0.344 0.000 0.770 172 L CB -0.535 41.294 42.059 -0.384 0.000 0.914 172 L HN 0.054 nan 8.230 nan 0.000 0.439 173 R N -0.612 119.694 120.500 -0.322 0.000 2.105 173 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 173 R C 2.037 178.225 176.300 -0.186 0.000 1.135 173 R CA 1.397 57.325 56.100 -0.287 0.000 0.967 173 R CB -0.509 29.529 30.300 -0.438 0.000 0.861 173 R HN 0.499 nan 8.270 nan 0.000 0.442 174 A N 0.804 123.514 122.820 -0.182 0.000 2.123 174 A HA -0.048 4.271 4.320 -0.000 0.000 0.214 174 A C 0.726 178.248 177.584 -0.104 0.000 1.152 174 A CA -0.044 51.916 52.037 -0.128 0.000 0.728 174 A CB 0.006 18.934 19.000 -0.121 0.000 0.814 174 A HN 0.162 nan 8.150 nan 0.000 0.464 175 E N 1.368 121.496 120.200 -0.119 0.000 2.414 175 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 175 E C -0.363 176.200 176.600 -0.061 0.000 1.000 175 E CA 0.182 56.525 56.400 -0.095 0.000 0.914 175 E CB 0.312 29.940 29.700 -0.120 0.000 0.948 175 E HN 0.279 nan 8.360 nan 0.000 0.444 176 Q N 2.443 122.218 119.800 -0.041 0.000 2.490 176 Q HA 0.511 4.851 4.340 -0.000 0.000 0.226 176 Q C -0.932 175.064 176.000 -0.007 0.000 1.132 176 Q CA -0.282 55.507 55.803 -0.023 0.000 0.928 176 Q CB 0.896 29.622 28.738 -0.019 0.000 1.299 176 Q HN 0.506 nan 8.270 nan 0.000 0.528 177 A N 1.356 124.176 122.820 0.000 0.000 2.609 177 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 177 A C -0.286 177.315 177.584 0.028 0.000 1.096 177 A CA -0.639 51.413 52.037 0.025 0.000 0.684 177 A CB 0.994 20.019 19.000 0.042 0.000 1.282 177 A HN 0.572 nan 8.150 nan 0.000 0.412 178 S N 0.016 115.741 115.700 0.042 0.000 2.579 178 S HA 0.152 4.622 4.470 -0.000 0.000 0.275 178 S C 0.996 175.627 174.600 0.051 0.000 1.345 178 S CA 0.593 58.817 58.200 0.039 0.000 1.031 178 S CB 0.934 64.156 63.200 0.037 0.000 0.892 178 S HN 0.886 nan 8.310 nan 0.000 0.529 179 Q N 0.723 120.549 119.800 0.043 0.000 2.112 179 Q HA -0.266 4.073 4.340 -0.000 0.000 0.206 179 Q C 2.031 178.077 176.000 0.076 0.000 0.987 179 Q CA 2.190 58.025 55.803 0.053 0.000 0.858 179 Q CB -0.285 28.479 28.738 0.043 0.000 0.905 179 Q HN 0.978 nan 8.270 nan 0.000 0.420 180 E N -0.761 119.482 120.200 0.071 0.000 2.058 180 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 180 E C 1.973 178.663 176.600 0.149 0.000 0.997 180 E CA 1.486 57.938 56.400 0.086 0.000 0.801 180 E CB 0.072 29.802 29.700 0.050 0.000 0.746 180 E HN 0.261 nan 8.360 nan 0.000 0.450 181 V N 1.373 121.380 119.914 0.155 0.000 2.407 181 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 181 V C 2.263 178.514 176.094 0.263 0.000 1.055 181 V CA 1.938 64.402 62.300 0.273 0.000 1.049 181 V CB -0.395 31.564 31.823 0.228 0.000 0.662 181 V HN 0.249 nan 8.190 nan 0.000 0.455 182 K N -0.031 120.458 120.400 0.149 0.000 2.097 182 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 182 K C 2.025 178.706 176.600 0.135 0.000 1.049 182 K CA 1.384 57.733 56.287 0.103 0.000 0.933 182 K CB -0.299 32.237 32.500 0.060 0.000 0.717 182 K HN 0.421 nan 8.250 nan 0.000 0.442 183 N N 0.401 119.195 118.700 0.157 0.000 2.120 183 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 183 N C 1.378 177.014 175.510 0.209 0.000 1.024 183 N CA 1.035 54.182 53.050 0.161 0.000 0.852 183 N CB -0.350 38.221 38.487 0.140 0.000 1.003 183 N HN 0.337 nan 8.380 nan 0.000 0.424 184 W N 1.741 123.077 121.300 0.061 0.000 2.381 184 W HA 0.010 4.670 4.660 0.000 0.000 0.301 184 W C 2.133 178.706 176.519 0.089 0.000 1.205 184 W CA 1.103 58.485 57.345 0.061 0.000 1.285 184 W CB -0.467 29.021 29.460 0.046 0.000 1.133 184 W HN -0.036 nan 8.180 nan 0.000 0.521 185 M N 0.010 119.526 119.600 -0.139 0.000 2.108 185 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 185 M C 1.907 178.221 176.300 0.023 0.000 1.066 185 M CA 2.516 57.666 55.300 -0.249 0.000 1.107 185 M CB -0.994 31.545 32.600 -0.102 0.000 1.356 185 M HN -0.119 nan 8.290 nan 0.000 0.406 186 T N 0.451 115.088 114.554 0.139 0.000 2.777 186 T HA -0.034 4.315 4.350 -0.000 0.000 0.266 186 T C 1.834 176.541 174.700 0.012 0.000 1.040 186 T CA 1.445 63.656 62.100 0.185 0.000 1.141 186 T CB -0.288 68.692 68.868 0.187 0.000 0.868 186 T HN 0.502 nan 8.240 nan 0.000 0.444 187 A N 1.332 124.163 122.820 0.018 0.000 2.121 187 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 187 A C 2.445 180.014 177.584 -0.025 0.000 1.154 187 A CA 1.867 53.915 52.037 0.017 0.000 0.679 187 A CB -0.657 18.398 19.000 0.092 0.000 0.795 187 A HN 0.640 nan 8.150 nan 0.000 0.458 188 T N -3.575 110.909 114.554 -0.117 0.000 3.114 188 T HA 0.214 4.564 4.350 -0.000 0.000 0.240 188 T C 1.754 176.400 174.700 -0.090 0.000 0.983 188 T CA 0.578 62.602 62.100 -0.127 0.000 1.151 188 T CB -0.501 68.202 68.868 -0.275 0.000 0.974 188 T HN 0.161 nan 8.240 nan 0.000 0.442 189 L N 0.566 121.742 121.223 -0.078 0.000 2.179 189 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 189 L C 2.526 179.414 176.870 0.030 0.000 1.096 189 L CA 0.492 55.360 54.840 0.046 0.000 0.779 189 L CB -0.562 41.612 42.059 0.192 0.000 0.922 189 L HN 0.197 nan 8.230 nan 0.000 0.443 190 L N -0.268 120.798 121.223 -0.262 0.000 2.017 190 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 190 L C 2.346 179.200 176.870 -0.028 0.000 1.073 190 L CA 1.774 56.272 54.840 -0.571 0.000 0.745 190 L CB -0.345 41.209 42.059 -0.841 0.000 0.894 190 L HN -0.082 nan 8.230 nan 0.000 0.432 191 V N -0.516 119.394 119.914 -0.007 0.000 2.379 191 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 191 V C 2.531 178.657 176.094 0.054 0.000 1.044 191 V CA 1.779 64.115 62.300 0.059 0.000 1.036 191 V CB -0.652 31.181 31.823 0.017 0.000 0.664 191 V HN 0.655 nan 8.190 nan 0.000 0.453 192 Q N 0.548 120.369 119.800 0.035 0.000 2.096 192 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 192 Q C 1.540 177.565 176.000 0.041 0.000 0.982 192 Q CA 1.989 57.811 55.803 0.031 0.000 0.850 192 Q CB -0.062 28.689 28.738 0.021 0.000 0.901 192 Q HN 0.592 nan 8.270 nan 0.000 0.422 193 N N -0.097 118.657 118.700 0.090 0.000 2.268 193 N HA 0.200 4.939 4.740 -0.000 0.000 0.204 193 N C -0.734 174.712 175.510 -0.106 0.000 1.124 193 N CA 0.545 53.635 53.050 0.066 0.000 0.838 193 N CB 0.508 39.101 38.487 0.177 0.000 0.994 193 N HN 0.274 nan 8.380 nan 0.000 0.489 194 A N 1.374 124.152 122.820 -0.070 0.000 2.406 194 A HA 0.214 4.534 4.320 -0.000 0.000 0.243 194 A C 0.721 178.203 177.584 -0.170 0.000 1.082 194 A CA -0.502 51.413 52.037 -0.203 0.000 0.786 194 A CB 0.091 19.139 19.000 0.080 0.000 1.029 194 A HN 0.424 nan 8.150 nan 0.000 0.495 195 N N 0.995 119.590 118.700 -0.175 0.000 2.399 195 N HA 0.231 4.971 4.740 -0.000 0.000 0.250 195 N C -2.411 173.063 175.510 -0.061 0.000 1.272 195 N CA -1.449 51.539 53.050 -0.105 0.000 0.928 195 N CB -0.353 38.081 38.487 -0.088 0.000 1.158 195 N HN 0.172 nan 8.380 nan 0.000 0.463 196 P HA -0.150 nan 4.420 nan 0.000 0.216 196 P C 0.306 177.583 177.300 -0.038 0.000 1.153 196 P CA 1.493 64.571 63.100 -0.036 0.000 0.858 196 P CB 0.123 31.806 31.700 -0.028 0.000 0.789 197 D N -1.543 118.835 120.400 -0.037 0.000 2.144 197 D HA -0.097 4.542 4.640 -0.000 0.000 0.200 197 D C 1.986 178.250 176.300 -0.060 0.000 0.978 197 D CA 0.908 54.884 54.000 -0.040 0.000 0.833 197 D CB -1.004 39.778 40.800 -0.030 0.000 0.961 197 D HN 0.165 nan 8.370 nan 0.000 0.470 198 C N 0.680 119.941 119.300 -0.065 0.000 2.457 198 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 198 C C 2.538 177.450 174.990 -0.129 0.000 1.309 198 C CA 0.086 59.031 59.018 -0.122 0.000 1.735 198 C CB -0.487 27.203 27.740 -0.082 0.000 1.992 198 C HN 0.331 nan 8.230 nan 0.000 0.493 199 K N 0.749 121.105 120.400 -0.072 0.000 2.032 199 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 199 K C 1.921 178.485 176.600 -0.060 0.000 1.048 199 K CA 1.911 58.166 56.287 -0.053 0.000 0.927 199 K CB -0.287 32.194 32.500 -0.032 0.000 0.712 199 K HN 0.423 nan 8.250 nan 0.000 0.441 200 T N 1.517 116.037 114.554 -0.057 0.000 2.635 200 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 200 T C 1.803 176.463 174.700 -0.066 0.000 1.040 200 T CA 1.838 63.908 62.100 -0.051 0.000 1.156 200 T CB -0.236 68.606 68.868 -0.043 0.000 0.863 200 T HN 0.201 nan 8.240 nan 0.000 0.430 201 I N 0.545 121.061 120.570 -0.090 0.000 2.208 201 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 201 I C 2.255 178.300 176.117 -0.121 0.000 1.097 201 I CA 1.240 62.475 61.300 -0.108 0.000 1.363 201 I CB -0.389 37.526 38.000 -0.142 0.000 1.051 201 I HN 0.204 nan 8.210 nan 0.000 0.413 202 L N 0.115 121.250 121.223 -0.146 0.000 2.056 202 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 202 L C 2.606 179.432 176.870 -0.074 0.000 1.078 202 L CA 1.068 55.827 54.840 -0.136 0.000 0.749 202 L CB -0.626 41.345 42.059 -0.146 0.000 0.901 202 L HN 0.126 nan 8.230 nan 0.000 0.433 203 K N 0.411 120.778 120.400 -0.056 0.000 2.097 203 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 203 K C 2.197 178.778 176.600 -0.032 0.000 1.049 203 K CA 1.519 57.786 56.287 -0.033 0.000 0.933 203 K CB -0.509 31.976 32.500 -0.025 0.000 0.717 203 K HN 0.298 nan 8.250 nan 0.000 0.442 204 A N 1.521 124.317 122.820 -0.041 0.000 1.902 204 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 204 A C 2.315 179.878 177.584 -0.034 0.000 1.181 204 A CA 1.099 53.115 52.037 -0.035 0.000 0.623 204 A CB -0.616 18.360 19.000 -0.040 0.000 0.818 204 A HN 0.181 nan 8.150 nan 0.000 0.443 205 L N -1.298 119.899 121.223 -0.045 0.000 2.131 205 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 205 L C 1.450 178.304 176.870 -0.026 0.000 1.092 205 L CA 0.699 55.515 54.840 -0.040 0.000 0.759 205 L CB -1.023 41.004 42.059 -0.054 0.000 0.903 205 L HN 0.709 nan 8.230 nan 0.000 0.435 206 G N -0.919 107.868 108.800 -0.023 0.000 2.712 206 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.683 206 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.683 206 G C -2.099 172.797 174.900 -0.006 0.000 1.320 206 G CA -0.283 44.811 45.100 -0.011 0.000 0.847 206 G HN 0.038 nan 8.290 nan 0.000 0.553 207 P HA 0.078 nan 4.420 nan 0.000 0.229 207 P C 1.570 178.876 177.300 0.011 0.000 1.160 207 P CA 1.718 64.824 63.100 0.011 0.000 0.777 207 P CB -0.027 31.684 31.700 0.018 0.000 0.814 208 G N -0.077 108.726 108.800 0.006 0.000 2.985 208 G HA2 0.266 4.226 3.960 -0.000 0.000 0.209 208 G HA3 0.266 4.226 3.960 -0.000 0.000 0.209 208 G C 0.706 175.608 174.900 0.003 0.000 1.165 208 G CA 0.192 45.295 45.100 0.006 0.000 0.776 208 G HN 0.460 nan 8.290 nan 0.000 0.541 209 A N 0.987 123.806 122.820 -0.001 0.000 2.498 209 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 209 A C 1.055 178.641 177.584 0.002 0.000 1.068 209 A CA 0.510 52.544 52.037 -0.005 0.000 0.766 209 A CB 0.028 19.019 19.000 -0.015 0.000 1.003 209 A HN 0.506 nan 8.150 nan 0.000 0.497 210 T N 0.409 114.964 114.554 0.002 0.000 2.874 210 T HA 0.369 4.719 4.350 -0.000 0.000 0.281 210 T C 1.110 175.819 174.700 0.015 0.000 0.994 210 T CA -0.296 61.807 62.100 0.006 0.000 1.015 210 T CB 0.671 69.541 68.868 0.003 0.000 1.028 210 T HN 0.582 nan 8.240 nan 0.000 0.523 211 L N 0.692 121.925 121.223 0.017 0.000 2.012 211 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 211 L C 2.724 179.624 176.870 0.049 0.000 1.073 211 L CA 2.155 57.017 54.840 0.036 0.000 0.748 211 L CB -1.104 40.954 42.059 -0.001 0.000 0.891 211 L HN 1.005 nan 8.230 nan 0.000 0.431 212 E N -0.576 119.636 120.200 0.021 0.000 2.070 212 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 212 E C 1.998 178.611 176.600 0.022 0.000 1.004 212 E CA 1.870 58.282 56.400 0.020 0.000 0.805 212 E CB -0.116 29.587 29.700 0.005 0.000 0.744 212 E HN 0.659 nan 8.360 nan 0.000 0.451 213 E N -0.216 119.990 120.200 0.011 0.000 2.106 213 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 213 E C 2.175 178.766 176.600 -0.015 0.000 0.984 213 E CA 1.361 57.759 56.400 -0.003 0.000 0.806 213 E CB -0.064 29.630 29.700 -0.010 0.000 0.750 213 E HN 0.380 nan 8.360 nan 0.000 0.458 214 M N -0.163 119.436 119.600 -0.002 0.000 2.117 214 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 214 M C 2.283 178.558 176.300 -0.041 0.000 1.065 214 M CA 1.108 56.376 55.300 -0.055 0.000 1.114 214 M CB -0.164 32.459 32.600 0.038 0.000 1.361 214 M HN 0.162 nan 8.290 nan 0.000 0.408 215 M N -0.311 119.368 119.600 0.132 0.000 2.065 215 M HA -0.156 4.323 4.480 -0.000 0.000 0.259 215 M C 2.235 178.580 176.300 0.075 0.000 1.069 215 M CA 1.916 57.332 55.300 0.194 0.000 1.110 215 M CB -1.676 31.012 32.600 0.146 0.000 1.328 215 M HN 0.271 nan 8.290 nan 0.000 0.405 216 T N 1.246 115.818 114.554 0.029 0.000 2.684 216 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 216 T C 1.849 176.537 174.700 -0.021 0.000 1.036 216 T CA 1.803 63.906 62.100 0.006 0.000 1.148 216 T CB -0.377 68.490 68.868 -0.001 0.000 0.863 216 T HN 0.513 nan 8.240 nan 0.000 0.436 217 A N 0.029 122.816 122.820 -0.055 0.000 2.015 217 A HA -0.062 4.257 4.320 -0.000 0.000 0.219 217 A C 2.381 179.899 177.584 -0.109 0.000 1.163 217 A CA 1.134 53.120 52.037 -0.084 0.000 0.646 217 A CB -0.841 18.093 19.000 -0.109 0.000 0.806 217 A HN 0.632 nan 8.150 nan 0.000 0.448 218 C N -0.340 118.874 119.300 -0.142 0.000 2.791 218 C HA 0.203 4.663 4.460 -0.000 0.000 0.270 218 C C 1.118 176.099 174.990 -0.015 0.000 1.257 218 C CA -0.567 58.364 59.018 -0.144 0.000 1.699 218 C CB -1.508 26.021 27.740 -0.352 0.000 1.904 218 C HN 0.636 nan 8.230 nan 0.000 0.603 219 Q N 0.525 120.330 119.800 0.010 0.000 2.263 219 Q HA 0.306 4.645 4.340 -0.000 0.000 0.289 219 Q C 1.316 177.329 176.000 0.021 0.000 1.061 219 Q CA 1.398 57.222 55.803 0.035 0.000 0.927 219 Q CB 0.167 28.920 28.738 0.026 0.000 1.154 219 Q HN 0.692 nan 8.270 nan 0.000 0.378 220 G N 2.371 111.192 108.800 0.035 0.000 2.199 220 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 220 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 220 G C 0.027 174.940 174.900 0.021 0.000 0.982 220 G CA 0.067 45.182 45.100 0.026 0.000 0.632 220 G HN 0.591 nan 8.290 nan 0.000 0.529 221 V N 1.136 121.061 119.914 0.018 0.000 2.450 221 V HA 0.468 4.587 4.120 -0.000 0.000 0.281 221 V C 1.762 177.871 176.094 0.026 0.000 1.019 221 V CA 1.503 63.809 62.300 0.010 0.000 1.062 221 V CB 0.349 32.166 31.823 -0.009 0.000 0.979 221 V HN 1.957 nan 8.190 nan 0.000 0.477 222 G N 3.730 112.541 108.800 0.017 0.000 2.213 222 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.236 222 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.236 222 G C 0.530 175.444 174.900 0.023 0.000 0.991 222 G CA 0.120 45.232 45.100 0.019 0.000 0.629 222 G HN 1.219 nan 8.290 nan 0.000 0.517 223 G N 0.329 109.145 108.800 0.028 0.000 2.773 223 G HA2 0.620 4.580 3.960 -0.000 0.000 0.186 223 G HA3 0.620 4.580 3.960 -0.000 0.000 0.186 223 G C -0.500 174.420 174.900 0.032 0.000 1.411 223 G CA 0.330 45.450 45.100 0.035 0.000 1.054 223 G HN 0.174 nan 8.290 nan 0.000 0.579 224 P HA 0.144 nan 4.420 nan 0.000 0.233 224 P C 1.019 178.360 177.300 0.068 0.000 1.167 224 P CA 1.124 64.254 63.100 0.051 0.000 0.770 224 P CB 0.314 32.047 31.700 0.054 0.000 0.837 225 G N -0.349 108.491 108.800 0.066 0.000 2.160 225 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.251 225 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.251 225 G C 0.015 174.969 174.900 0.090 0.000 1.008 225 G CA 0.225 45.361 45.100 0.061 0.000 0.724 225 G HN 0.625 nan 8.290 nan 0.000 0.514 226 H N 0.488 119.564 119.070 0.010 0.000 2.511 226 H HA 0.572 5.128 4.556 0.000 0.000 0.346 226 H C 0.707 176.039 175.328 0.007 0.000 1.128 226 H CA -0.212 55.841 56.048 0.008 0.000 1.342 226 H CB 0.784 30.550 29.762 0.007 0.000 1.470 226 H HN 0.249 nan 8.280 nan 0.000 0.546 227 K N 3.241 123.225 120.400 -0.692 0.000 2.451 227 K HA 0.284 4.603 4.320 -0.000 0.000 0.280 227 K C -0.073 176.177 176.600 -0.583 0.000 1.020 227 K CA 0.087 56.063 56.287 -0.517 0.000 1.008 227 K CB 0.175 32.465 32.500 -0.349 0.000 0.917 227 K HN 0.759 nan 8.250 nan 0.000 0.478 228 A N 0.000 122.670 122.820 -0.249 0.000 0.000 228 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 228 A CA 0.000 51.958 52.037 -0.131 0.000 0.000 228 A CB 0.000 18.959 19.000 -0.068 0.000 0.000 228 A HN 0.000 nan 8.150 nan 0.000 0.000