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 3adl_1_A DATA FIRST_RESID 152 DATA SEQUENCE GLVPRGSHEV GALQELVVQK GWRLPEYTVT QESGPAHRKE FTMTCRVERF DATA SEQUENCE IEIGSGTSKK LAKRNAAAKM LLRVHT 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 152 G HA2 0.000 nan 3.960 nan 0.000 0.000 152 G HA3 0.000 3.998 3.960 0.063 0.000 0.000 152 G C 0.000 174.907 174.900 0.012 0.000 0.000 152 G CA 0.000 45.109 45.100 0.015 0.000 0.000 153 L N 1.672 122.899 121.223 0.007 0.000 2.317 153 L HA 0.719 5.096 4.340 0.063 0.000 0.281 153 L C -0.340 176.530 176.870 0.000 0.000 1.024 153 L CA -0.821 54.021 54.840 0.002 0.000 0.810 153 L CB 1.932 43.991 42.059 -0.001 0.000 1.240 153 L HN 0.182 nan 8.230 nan 0.000 0.427 154 V N 4.088 124.000 119.914 -0.004 0.000 2.612 154 V HA 0.344 4.502 4.120 0.063 0.000 0.301 154 V C -1.935 174.145 176.094 -0.022 0.000 1.046 154 V CA -1.563 60.731 62.300 -0.010 0.000 0.946 154 V CB 1.767 33.585 31.823 -0.008 0.000 1.003 154 V HN 0.669 nan 8.190 nan 0.000 0.459 155 P HA 0.103 nan 4.420 nan 0.000 0.265 155 P C -0.214 177.052 177.300 -0.057 0.000 1.193 155 P CA -0.199 62.877 63.100 -0.040 0.000 0.765 155 P CB 0.270 31.943 31.700 -0.045 0.000 0.823 156 R N 2.757 123.227 120.500 -0.050 0.000 2.480 156 R HA 0.182 4.559 4.340 0.063 0.000 0.303 156 R C 0.939 177.188 176.300 -0.085 0.000 0.985 156 R CA 1.172 57.238 56.100 -0.056 0.000 1.051 156 R CB -0.809 29.467 30.300 -0.039 0.000 0.935 156 R HN 0.864 nan 8.270 nan 0.000 0.410 157 G N 3.050 111.782 108.800 -0.112 0.000 2.198 157 G HA2 -0.298 3.700 3.960 0.063 0.000 0.257 157 G HA3 -0.298 3.700 3.960 0.063 0.000 0.257 157 G C -0.187 174.509 174.900 -0.340 0.000 1.042 157 G CA 0.539 45.532 45.100 -0.179 0.000 0.791 157 G HN 0.789 nan 8.290 nan 0.000 0.502 158 S N -0.410 115.104 115.700 -0.310 0.000 2.593 158 S HA 0.713 5.220 4.470 0.063 0.000 0.297 158 S C -0.211 174.167 174.600 -0.370 0.000 1.112 158 S CA -0.951 57.047 58.200 -0.336 0.000 1.043 158 S CB 1.480 64.596 63.200 -0.139 0.000 1.054 158 S HN 0.330 nan 8.310 nan 0.000 0.516 159 H N 2.394 121.465 119.070 0.003 0.000 2.643 159 H HA 0.330 4.923 4.556 0.062 0.000 0.259 159 H C 0.380 175.716 175.328 0.014 0.000 1.298 159 H CA -0.530 55.521 56.048 0.004 0.000 1.301 159 H CB 0.580 30.344 29.762 0.002 0.000 1.422 159 H HN 0.724 nan 8.280 nan 0.000 0.521 160 E N 1.606 121.860 120.200 0.091 0.000 2.031 160 E HA -0.098 4.289 4.350 0.063 0.000 0.193 160 E C 2.055 178.715 176.600 0.099 0.000 0.994 160 E CA 0.662 57.110 56.400 0.079 0.000 0.800 160 E CB 0.028 29.761 29.700 0.056 0.000 0.752 160 E HN 0.294 nan 8.360 nan 0.000 0.447 161 V N 1.108 121.068 119.914 0.078 0.000 2.295 161 V HA -0.184 3.974 4.120 0.063 0.000 0.246 161 V C 2.425 178.577 176.094 0.096 0.000 1.049 161 V CA 2.081 64.426 62.300 0.076 0.000 1.024 161 V CB -1.103 30.691 31.823 -0.047 0.000 0.648 161 V HN 0.352 nan 8.190 nan 0.000 0.447 162 G N -0.685 108.159 108.800 0.074 0.000 2.408 162 G HA2 -0.124 3.874 3.960 0.063 0.000 0.217 162 G HA3 -0.124 3.874 3.960 0.063 0.000 0.217 162 G C 1.747 176.690 174.900 0.072 0.000 1.150 162 G CA 0.932 46.066 45.100 0.056 0.000 0.776 162 G HN 0.598 nan 8.290 nan 0.000 0.542 163 A N 0.451 123.329 122.820 0.097 0.000 1.898 163 A HA 0.091 4.448 4.320 0.063 0.000 0.216 163 A C 2.323 179.958 177.584 0.086 0.000 1.181 163 A CA 1.595 53.687 52.037 0.091 0.000 0.620 163 A CB -0.404 18.657 19.000 0.101 0.000 0.819 163 A HN 0.419 nan 8.150 nan 0.000 0.442 164 L N -0.093 121.191 121.223 0.101 0.000 2.056 164 L HA -0.179 4.199 4.340 0.063 0.000 0.207 164 L C 2.545 179.466 176.870 0.085 0.000 1.078 164 L CA 2.655 57.554 54.840 0.097 0.000 0.749 164 L CB -0.740 41.402 42.059 0.139 0.000 0.901 164 L HN 0.623 nan 8.230 nan 0.000 0.433 165 Q N -0.517 119.344 119.800 0.102 0.000 2.050 165 Q HA -0.249 4.129 4.340 0.063 0.000 0.202 165 Q C 1.968 177.997 176.000 0.048 0.000 0.980 165 Q CA 2.166 58.023 55.803 0.090 0.000 0.840 165 Q CB -0.161 28.635 28.738 0.096 0.000 0.898 165 Q HN 0.686 nan 8.270 nan 0.000 0.424 166 E N 0.324 120.545 120.200 0.034 0.000 2.072 166 E HA -0.193 4.195 4.350 0.063 0.000 0.191 166 E C 2.092 178.679 176.600 -0.021 0.000 0.985 166 E CA 1.042 57.448 56.400 0.009 0.000 0.801 166 E CB -0.158 29.551 29.700 0.015 0.000 0.750 166 E HN 0.305 nan 8.360 nan 0.000 0.452 167 L N 1.299 122.509 121.223 -0.023 0.000 2.017 167 L HA -0.160 4.218 4.340 0.063 0.000 0.208 167 L C 2.457 179.211 176.870 -0.193 0.000 1.073 167 L CA 1.588 56.371 54.840 -0.094 0.000 0.745 167 L CB -0.508 41.496 42.059 -0.091 0.000 0.894 167 L HN 0.132 nan 8.230 nan 0.000 0.432 168 V N -3.729 116.112 119.914 -0.123 0.000 2.515 168 V HA -0.129 4.029 4.120 0.063 0.000 0.250 168 V C 2.244 178.258 176.094 -0.133 0.000 1.058 168 V CA 1.601 63.810 62.300 -0.151 0.000 1.064 168 V CB -1.074 30.862 31.823 0.189 0.000 0.675 168 V HN 0.252 nan 8.190 nan 0.000 0.461 169 V N 0.566 120.447 119.914 -0.055 0.000 2.332 169 V HA -0.224 3.934 4.120 0.063 0.000 0.248 169 V C 2.956 178.995 176.094 -0.092 0.000 1.055 169 V CA 2.449 64.727 62.300 -0.037 0.000 1.038 169 V CB -0.815 31.003 31.823 -0.008 0.000 0.651 169 V HN 0.568 nan 8.190 nan 0.000 0.450 170 Q N -0.194 119.529 119.800 -0.129 0.000 2.297 170 Q HA -0.109 4.268 4.340 0.063 0.000 0.204 170 Q C 2.078 177.941 176.000 -0.228 0.000 0.962 170 Q CA 0.938 56.657 55.803 -0.141 0.000 0.879 170 Q CB -0.240 28.431 28.738 -0.112 0.000 0.947 170 Q HN 0.615 nan 8.270 nan 0.000 0.462 171 K N -0.323 119.828 120.400 -0.416 0.000 2.486 171 K HA 0.066 4.424 4.320 0.063 0.000 0.194 171 K C 0.724 177.055 176.600 -0.449 0.000 1.033 171 K CA 0.532 56.439 56.287 -0.633 0.000 1.004 171 K CB 0.247 31.903 32.500 -1.405 0.000 0.798 171 K HN 0.311 nan 8.250 nan 0.000 0.495 172 G N 1.364 110.032 108.800 -0.221 0.000 2.182 172 G HA2 -0.173 3.824 3.960 0.063 0.000 0.248 172 G HA3 -0.173 3.824 3.960 0.063 0.000 0.248 172 G C -0.606 174.421 174.900 0.213 0.000 1.042 172 G CA -0.297 44.804 45.100 0.002 0.000 0.775 172 G HN 0.101 nan 8.290 nan 0.000 0.501 173 W N 0.171 121.476 121.300 0.008 0.000 2.509 173 W HA 0.706 5.408 4.660 0.069 0.000 0.351 173 W C 0.954 177.476 176.519 0.005 0.000 1.107 173 W CA -1.971 55.378 57.345 0.007 0.000 1.264 173 W CB 0.573 30.043 29.460 0.017 0.000 1.312 173 W HN 0.082 nan 8.180 nan 0.000 0.608 174 R N 1.173 121.808 120.500 0.225 0.000 2.738 174 R HA 0.269 4.646 4.340 0.063 0.000 0.268 174 R C 0.321 176.703 176.300 0.137 0.000 1.062 174 R CA -0.685 55.492 56.100 0.129 0.000 1.158 174 R CB 0.246 30.585 30.300 0.065 0.000 1.046 174 R HN 0.301 nan 8.270 nan 0.000 0.493 175 L N 2.636 123.916 121.223 0.094 0.000 2.483 175 L HA 0.112 4.490 4.340 0.063 0.000 0.276 175 L C -1.774 175.128 176.870 0.053 0.000 1.213 175 L CA -1.633 53.260 54.840 0.089 0.000 0.843 175 L CB -0.094 42.014 42.059 0.080 0.000 1.107 175 L HN 0.288 nan 8.230 nan 0.000 0.487 176 P HA 0.054 nan 4.420 nan 0.000 0.270 176 P C -0.877 176.317 177.300 -0.176 0.000 1.223 176 P CA -0.192 62.832 63.100 -0.127 0.000 0.785 176 P CB 0.535 32.070 31.700 -0.275 0.000 0.923 177 E N 1.331 121.385 120.200 -0.243 0.000 2.158 177 E HA 0.294 4.682 4.350 0.063 0.000 0.271 177 E C -1.377 175.067 176.600 -0.261 0.000 0.911 177 E CA -0.630 55.679 56.400 -0.151 0.000 0.767 177 E CB 0.536 30.197 29.700 -0.065 0.000 1.120 177 E HN 0.340 nan 8.360 nan 0.000 0.405 178 Y N 2.123 122.438 120.300 0.025 0.000 2.335 178 Y HA 0.347 4.940 4.550 0.071 0.000 0.338 178 Y C 0.042 175.954 175.900 0.020 0.000 0.977 178 Y CA -0.560 57.555 58.100 0.024 0.000 1.114 178 Y CB 2.207 40.679 38.460 0.020 0.000 1.182 178 Y HN 0.444 nan 8.280 nan 0.000 0.463 179 T N -0.651 114.001 114.554 0.164 0.000 2.916 179 T HA 0.557 4.945 4.350 0.063 0.000 0.298 179 T C -1.017 173.747 174.700 0.106 0.000 1.031 179 T CA -0.926 61.239 62.100 0.108 0.000 0.993 179 T CB 1.003 69.910 68.868 0.065 0.000 1.045 179 T HN 0.269 nan 8.240 nan 0.000 0.454 180 V N 4.091 124.061 119.914 0.094 0.000 2.446 180 V HA 0.279 4.437 4.120 0.063 0.000 0.276 180 V C 1.650 177.799 176.094 0.092 0.000 1.030 180 V CA 0.552 62.917 62.300 0.107 0.000 1.033 180 V CB 0.294 32.190 31.823 0.121 0.000 0.993 180 V HN 1.204 nan 8.190 nan 0.000 0.477 181 T N 0.998 115.605 114.554 0.088 0.000 3.044 181 T HA 0.279 4.667 4.350 0.063 0.000 0.260 181 T C 0.204 174.936 174.700 0.053 0.000 1.019 181 T CA -0.124 62.013 62.100 0.063 0.000 0.921 181 T CB 0.254 69.152 68.868 0.050 0.000 1.053 181 T HN 0.594 nan 8.240 nan 0.000 0.533 182 Q N 0.166 120.006 119.800 0.067 0.000 2.386 182 Q HA 0.420 4.798 4.340 0.063 0.000 0.274 182 Q C -2.213 173.798 176.000 0.018 0.000 1.011 182 Q CA -0.500 55.322 55.803 0.032 0.000 0.867 182 Q CB 2.002 30.748 28.738 0.014 0.000 1.409 182 Q HN 0.399 nan 8.270 nan 0.000 0.395 183 E N 1.521 121.686 120.200 -0.057 0.000 2.263 183 E HA 0.488 4.876 4.350 0.063 0.000 0.268 183 E C -1.465 175.011 176.600 -0.206 0.000 0.884 183 E CA -0.505 55.762 56.400 -0.221 0.000 0.766 183 E CB 2.204 31.790 29.700 -0.190 0.000 1.196 183 E HN 0.679 nan 8.360 nan 0.000 0.416 184 S N 0.902 116.442 115.700 -0.266 0.000 2.709 184 S HA 0.935 5.443 4.470 0.063 0.000 0.302 184 S C 0.384 174.852 174.600 -0.219 0.000 1.127 184 S CA -0.425 57.662 58.200 -0.188 0.000 0.905 184 S CB 1.777 64.900 63.200 -0.127 0.000 1.151 184 S HN 0.895 nan 8.310 nan 0.000 0.510 185 G N 0.728 109.433 108.800 -0.159 0.000 2.846 185 G HA2 0.003 4.001 3.960 0.063 0.000 0.660 185 G HA3 0.003 4.001 3.960 0.063 0.000 0.660 185 G C -3.183 171.609 174.900 -0.181 0.000 1.464 185 G CA -0.778 44.222 45.100 -0.167 0.000 0.891 185 G HN 0.756 nan 8.290 nan 0.000 0.552 186 P HA 0.426 nan 4.420 nan 0.000 0.270 186 P C 1.123 178.291 177.300 -0.220 0.000 1.223 186 P CA 0.617 63.587 63.100 -0.217 0.000 0.785 186 P CB 0.482 31.949 31.700 -0.388 0.000 0.923 187 A N 1.859 124.636 122.820 -0.071 0.000 2.131 187 A HA -0.207 4.151 4.320 0.063 0.000 0.220 187 A C 1.610 179.214 177.584 0.034 0.000 1.158 187 A CA 1.546 53.582 52.037 -0.001 0.000 0.665 187 A CB -1.291 17.743 19.000 0.057 0.000 0.795 187 A HN 0.796 nan 8.150 nan 0.000 0.460 188 H N -2.652 116.421 119.070 0.005 0.000 2.648 188 H HA 0.310 4.905 4.556 0.064 0.000 0.265 188 H C 0.412 175.746 175.328 0.009 0.000 0.961 188 H CA 0.229 56.284 56.048 0.012 0.000 1.185 188 H CB 0.128 29.894 29.762 0.008 0.000 1.449 188 H HN 0.400 nan 8.280 nan 0.000 0.523 189 R N 1.345 121.614 120.500 -0.385 0.000 2.638 189 R HA 0.258 4.636 4.340 0.063 0.000 0.261 189 R C -0.640 175.542 176.300 -0.197 0.000 1.515 189 R CA -0.282 55.684 56.100 -0.223 0.000 1.623 189 R CB 1.202 31.362 30.300 -0.234 0.000 1.347 189 R HN 0.047 nan 8.270 nan 0.000 0.705 190 K N 1.360 121.670 120.400 -0.150 0.000 2.185 190 K HA 0.204 4.561 4.320 0.063 0.000 0.271 190 K C -0.151 176.302 176.600 -0.246 0.000 1.013 190 K CA 0.019 56.154 56.287 -0.253 0.000 0.943 190 K CB 1.042 33.365 32.500 -0.295 0.000 0.998 190 K HN 0.214 nan 8.250 nan 0.000 0.468 191 E N 2.477 122.445 120.200 -0.388 0.000 2.272 191 E HA 0.305 4.692 4.350 0.063 0.000 0.269 191 E C -1.073 175.259 176.600 -0.447 0.000 0.877 191 E CA -0.603 55.649 56.400 -0.247 0.000 0.755 191 E CB 1.446 31.075 29.700 -0.118 0.000 1.192 191 E HN 0.264 nan 8.360 nan 0.000 0.422 192 F N 0.301 120.249 119.950 -0.004 0.000 2.492 192 F HA 0.403 4.965 4.527 0.058 0.000 0.327 192 F C 0.523 176.329 175.800 0.010 0.000 1.079 192 F CA -0.583 57.419 58.000 0.003 0.000 0.967 192 F CB 2.115 41.117 39.000 0.004 0.000 1.169 192 F HN 0.092 nan 8.300 nan 0.000 0.472 193 T N 3.127 117.798 114.554 0.194 0.000 2.809 193 T HA 0.449 4.836 4.350 0.063 0.000 0.284 193 T C -0.790 173.993 174.700 0.139 0.000 0.992 193 T CA -0.451 61.727 62.100 0.130 0.000 0.957 193 T CB 1.163 70.076 68.868 0.076 0.000 0.942 193 T HN 0.413 nan 8.240 nan 0.000 0.439 194 M N 3.018 122.695 119.600 0.129 0.000 2.238 194 M HA 0.451 4.969 4.480 0.063 0.000 0.350 194 M C -0.239 176.140 176.300 0.132 0.000 1.138 194 M CA -0.011 55.371 55.300 0.137 0.000 1.040 194 M CB 1.180 33.870 32.600 0.150 0.000 1.639 194 M HN 0.419 nan 8.290 nan 0.000 0.451 195 T N 4.075 118.699 114.554 0.118 0.000 2.799 195 T HA 0.409 4.797 4.350 0.063 0.000 0.286 195 T C -1.095 173.644 174.700 0.065 0.000 0.973 195 T CA -0.402 61.747 62.100 0.082 0.000 1.035 195 T CB 0.455 69.353 68.868 0.049 0.000 0.932 195 T HN 0.789 nan 8.240 nan 0.000 0.469 196 C N 5.514 124.819 119.300 0.010 0.000 2.322 196 C HA 0.682 5.179 4.460 0.063 0.000 0.324 196 C C -0.228 174.684 174.990 -0.130 0.000 1.284 196 C CA -0.774 58.139 59.018 -0.175 0.000 1.606 196 C CB -0.523 27.127 27.740 -0.150 0.000 2.251 196 C HN 0.915 nan 8.230 nan 0.000 0.502 197 R N 4.125 124.517 120.500 -0.181 0.000 2.480 197 R HA 0.827 5.205 4.340 0.063 0.000 0.306 197 R C -1.422 174.818 176.300 -0.101 0.000 0.958 197 R CA -0.522 55.519 56.100 -0.097 0.000 0.861 197 R CB 2.124 32.375 30.300 -0.082 0.000 1.171 197 R HN 0.548 nan 8.270 nan 0.000 0.445 198 V N 2.571 122.464 119.914 -0.035 0.000 2.891 198 V HA 0.208 4.366 4.120 0.063 0.000 0.304 198 V C 0.342 176.357 176.094 -0.132 0.000 1.171 198 V CA -0.214 62.069 62.300 -0.027 0.000 0.943 198 V CB 1.653 33.533 31.823 0.095 0.000 1.037 198 V HN 1.025 nan 8.190 nan 0.000 0.427 199 E N 3.358 123.371 120.200 -0.312 0.000 3.287 199 E HA -0.341 4.047 4.350 0.063 0.000 0.405 199 E C 1.119 177.409 176.600 -0.517 0.000 1.541 199 E CA 2.373 58.411 56.400 -0.605 0.000 1.405 199 E CB -0.628 28.288 29.700 -1.306 0.000 1.576 199 E HN 0.946 nan 8.360 nan 0.000 0.474 200 R N 0.921 120.947 120.500 -0.790 0.000 2.334 200 R HA 0.212 4.590 4.340 0.063 0.000 0.216 200 R C 0.656 176.565 176.300 -0.651 0.000 0.905 200 R CA 0.146 55.814 56.100 -0.721 0.000 1.064 200 R CB -0.046 29.774 30.300 -0.800 0.000 1.046 200 R HN 0.017 nan 8.270 nan 0.000 0.508 201 F N 1.387 121.230 119.950 -0.178 0.000 2.397 201 F HA 0.525 5.046 4.527 -0.010 0.000 0.331 201 F C 0.219 175.964 175.800 -0.090 0.000 1.090 201 F CA -1.180 56.753 58.000 -0.110 0.000 1.065 201 F CB 1.409 40.356 39.000 -0.088 0.000 1.184 201 F HN -0.198 nan 8.300 nan 0.000 0.499 202 I N 2.477 123.130 120.570 0.138 0.000 2.500 202 I HA 0.324 4.531 4.170 0.063 0.000 0.286 202 I C -1.044 175.113 176.117 0.067 0.000 1.063 202 I CA -0.564 60.772 61.300 0.059 0.000 1.062 202 I CB 1.765 39.776 38.000 0.019 0.000 1.223 202 I HN 0.479 nan 8.210 nan 0.000 0.435 203 E N 6.625 126.855 120.200 0.050 0.000 2.293 203 E HA 0.580 4.968 4.350 0.063 0.000 0.270 203 E C -0.917 175.713 176.600 0.050 0.000 0.879 203 E CA -0.690 55.739 56.400 0.047 0.000 0.756 203 E CB 3.432 33.156 29.700 0.040 0.000 1.208 203 E HN 0.623 nan 8.360 nan 0.000 0.428 204 I N -1.964 118.637 120.570 0.052 0.000 2.607 204 I HA 0.890 5.098 4.170 0.063 0.000 0.305 204 I C 0.104 176.262 176.117 0.068 0.000 0.995 204 I CA -0.798 60.540 61.300 0.062 0.000 1.148 204 I CB 2.168 40.199 38.000 0.052 0.000 1.323 204 I HN 0.419 nan 8.210 nan 0.000 0.461 205 G N 2.659 111.509 108.800 0.083 0.000 2.571 205 G HA2 0.641 4.639 3.960 0.063 0.000 0.304 205 G HA3 0.641 4.639 3.960 0.063 0.000 0.304 205 G C -1.205 173.743 174.900 0.080 0.000 1.314 205 G CA -0.568 44.578 45.100 0.078 0.000 0.975 205 G HN 0.951 nan 8.290 nan 0.000 0.485 206 S N -0.336 115.405 115.700 0.069 0.000 2.599 206 S HA 0.970 5.478 4.470 0.063 0.000 0.287 206 S C -0.087 174.560 174.600 0.080 0.000 1.105 206 S CA -0.238 58.010 58.200 0.080 0.000 0.899 206 S CB 2.293 65.529 63.200 0.059 0.000 1.100 206 S HN 1.988 nan 8.310 nan 0.000 0.482 207 G N -0.259 108.608 108.800 0.111 0.000 2.506 207 G HA2 0.450 4.448 3.960 0.063 0.000 0.292 207 G HA3 0.450 4.448 3.960 0.063 0.000 0.292 207 G C 0.197 175.194 174.900 0.162 0.000 1.425 207 G CA -0.022 45.142 45.100 0.106 0.000 0.788 207 G HN 1.174 nan 8.290 nan 0.000 0.490 208 T N -2.167 112.464 114.554 0.128 0.000 3.163 208 T HA 0.336 4.723 4.350 0.063 0.000 0.260 208 T C 1.035 175.888 174.700 0.254 0.000 1.156 208 T CA 1.244 63.436 62.100 0.153 0.000 1.072 208 T CB -0.446 68.473 68.868 0.084 0.000 0.937 208 T HN 1.619 nan 8.240 nan 0.000 0.528 209 S N -1.001 114.825 115.700 0.210 0.000 2.607 209 S HA 0.504 5.012 4.470 0.063 0.000 0.273 209 S C 0.361 174.876 174.600 -0.143 0.000 1.148 209 S CA -1.210 57.010 58.200 0.034 0.000 0.833 209 S CB 2.087 65.265 63.200 -0.037 0.000 1.130 209 S HN 0.027 nan 8.310 nan 0.000 0.470 210 K N 0.883 120.959 120.400 -0.539 0.000 2.057 210 K HA -0.108 4.250 4.320 0.063 0.000 0.207 210 K C 2.015 178.500 176.600 -0.191 0.000 1.049 210 K CA 1.459 57.493 56.287 -0.421 0.000 0.931 210 K CB -0.280 31.906 32.500 -0.523 0.000 0.714 210 K HN 0.669 nan 8.250 nan 0.000 0.440 211 K N 1.552 121.850 120.400 -0.169 0.000 2.032 211 K HA -0.144 4.214 4.320 0.063 0.000 0.209 211 K C 2.110 178.668 176.600 -0.071 0.000 1.048 211 K CA 1.155 57.373 56.287 -0.115 0.000 0.927 211 K CB -0.082 32.362 32.500 -0.092 0.000 0.712 211 K HN 0.061 nan 8.250 nan 0.000 0.441 212 L N 0.504 121.702 121.223 -0.041 0.000 2.046 212 L HA -0.165 4.212 4.340 0.063 0.000 0.208 212 L C 2.749 179.627 176.870 0.013 0.000 1.077 212 L CA 1.274 56.112 54.840 -0.004 0.000 0.747 212 L CB -0.756 41.314 42.059 0.018 0.000 0.896 212 L HN 0.321 nan 8.230 nan 0.000 0.432 213 A N 0.365 123.202 122.820 0.028 0.000 1.883 213 A HA -0.281 4.077 4.320 0.063 0.000 0.217 213 A C 2.432 180.042 177.584 0.044 0.000 1.186 213 A CA 2.209 54.282 52.037 0.060 0.000 0.624 213 A CB -0.510 18.554 19.000 0.107 0.000 0.822 213 A HN 0.355 nan 8.150 nan 0.000 0.444 214 K N -0.601 119.792 120.400 -0.011 0.000 2.057 214 K HA -0.158 4.200 4.320 0.063 0.000 0.206 214 K C 2.352 178.932 176.600 -0.035 0.000 1.050 214 K CA 1.393 57.647 56.287 -0.056 0.000 0.935 214 K CB -0.218 32.143 32.500 -0.232 0.000 0.715 214 K HN 0.429 nan 8.250 nan 0.000 0.439 215 R N 0.426 120.903 120.500 -0.038 0.000 2.091 215 R HA -0.123 4.254 4.340 0.063 0.000 0.238 215 R C 1.668 177.991 176.300 0.039 0.000 1.136 215 R CA 1.784 57.882 56.100 -0.003 0.000 0.959 215 R CB -0.131 30.164 30.300 -0.008 0.000 0.856 215 R HN 0.267 nan 8.270 nan 0.000 0.437 216 N N 0.361 119.087 118.700 0.043 0.000 2.270 216 N HA -0.085 4.693 4.740 0.063 0.000 0.181 216 N C 1.476 177.032 175.510 0.077 0.000 1.016 216 N CA 1.254 54.336 53.050 0.053 0.000 0.870 216 N CB -0.231 38.284 38.487 0.047 0.000 0.979 216 N HN 0.290 nan 8.380 nan 0.000 0.431 217 A N 0.986 123.872 122.820 0.109 0.000 1.873 217 A HA 0.050 4.408 4.320 0.063 0.000 0.215 217 A C 2.351 180.042 177.584 0.178 0.000 1.186 217 A CA 1.820 53.949 52.037 0.153 0.000 0.616 217 A CB -0.832 18.301 19.000 0.223 0.000 0.823 217 A HN 0.286 nan 8.150 nan 0.000 0.442 218 A N -0.045 122.912 122.820 0.229 0.000 1.877 218 A HA 0.142 4.500 4.320 0.063 0.000 0.216 218 A C 2.528 180.187 177.584 0.124 0.000 1.186 218 A CA 2.205 54.373 52.037 0.218 0.000 0.620 218 A CB -1.111 18.022 19.000 0.222 0.000 0.822 218 A HN 1.074 nan 8.150 nan 0.000 0.443 219 A N -0.367 122.508 122.820 0.092 0.000 1.865 219 A HA -0.214 4.144 4.320 0.063 0.000 0.217 219 A C 2.169 179.786 177.584 0.055 0.000 1.191 219 A CA 1.953 54.028 52.037 0.065 0.000 0.623 219 A CB -0.521 18.507 19.000 0.045 0.000 0.826 219 A HN 0.476 nan 8.150 nan 0.000 0.444 220 K N -1.671 118.760 120.400 0.053 0.000 2.063 220 K HA -0.196 4.162 4.320 0.063 0.000 0.208 220 K C 2.084 178.694 176.600 0.016 0.000 1.048 220 K CA 1.852 58.160 56.287 0.035 0.000 0.928 220 K CB -0.271 32.254 32.500 0.041 0.000 0.713 220 K HN 0.482 nan 8.250 nan 0.000 0.442 221 M N 1.172 120.789 119.600 0.028 0.000 2.117 221 M HA -0.115 4.403 4.480 0.063 0.000 0.262 221 M C 1.776 178.056 176.300 -0.033 0.000 1.065 221 M CA 1.398 56.691 55.300 -0.011 0.000 1.114 221 M CB -0.271 32.343 32.600 0.022 0.000 1.361 221 M HN 0.080 nan 8.290 nan 0.000 0.408 222 L N -0.749 120.493 121.223 0.032 0.000 2.042 222 L HA -0.264 4.114 4.340 0.063 0.000 0.210 222 L C 2.331 179.261 176.870 0.100 0.000 1.076 222 L CA 1.309 56.197 54.840 0.081 0.000 0.749 222 L CB -0.768 41.377 42.059 0.143 0.000 0.893 222 L HN 0.362 nan 8.230 nan 0.000 0.432 223 L N -0.797 120.459 121.223 0.055 0.000 2.046 223 L HA -0.234 4.144 4.340 0.063 0.000 0.208 223 L C 2.800 179.659 176.870 -0.019 0.000 1.077 223 L CA 1.044 55.906 54.840 0.037 0.000 0.747 223 L CB -0.480 41.590 42.059 0.018 0.000 0.896 223 L HN 0.239 nan 8.230 nan 0.000 0.432 224 R N 0.352 120.796 120.500 -0.094 0.000 2.070 224 R HA -0.133 4.245 4.340 0.063 0.000 0.233 224 R C 2.038 178.128 176.300 -0.350 0.000 1.137 224 R CA 2.009 57.978 56.100 -0.218 0.000 0.945 224 R CB -1.038 29.089 30.300 -0.290 0.000 0.845 224 R HN 0.105 nan 8.270 nan 0.000 0.430 225 V N 0.755 120.433 119.914 -0.393 0.000 2.343 225 V HA -0.222 3.936 4.120 0.063 0.000 0.247 225 V C 2.217 178.184 176.094 -0.211 0.000 1.051 225 V CA 2.066 64.147 62.300 -0.364 0.000 1.036 225 V CB -0.758 30.921 31.823 -0.240 0.000 0.654 225 V HN 0.465 nan 8.190 nan 0.000 0.451 226 H N 0.286 119.308 119.070 -0.080 0.000 2.524 226 H HA 0.036 4.630 4.556 0.063 0.000 0.282 226 H C 1.383 176.691 175.328 -0.032 0.000 1.016 226 H CA 1.271 57.292 56.048 -0.046 0.000 1.270 226 H CB -0.005 29.734 29.762 -0.039 0.000 1.394 226 H HN 0.629 nan 8.280 nan 0.000 0.568 227 T N 0.000 114.588 114.554 0.057 0.000 3.816 227 T HA 0.000 4.388 4.350 0.063 0.000 0.228 227 T CA 0.000 62.123 62.100 0.039 0.000 1.349 227 T CB 0.000 68.883 68.868 0.025 0.000 0.612 227 T HN 0.000 nan 8.240 nan 0.000 0.658