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 1bhh_1_A DATA FIRST_RESID 123 DATA SEQUENCE EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS FSLSVRDFDQ DATA SEQUENCE NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA SDGLCTRLSR DATA SEQUENCE PCQT 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.511 176.600 -0.148 0.000 1.382 123 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 123 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 124 P HA 0.119 nan 4.420 nan 0.000 0.277 124 P C 0.194 177.287 177.300 -0.345 0.000 1.276 124 P CA -0.231 62.714 63.100 -0.258 0.000 0.788 124 P CB 0.631 32.241 31.700 -0.149 0.000 1.114 125 E N 0.625 120.489 120.200 -0.561 0.000 2.408 125 E HA 0.001 4.349 4.350 -0.002 0.000 0.259 125 E C -1.618 174.579 176.600 -0.673 0.000 1.110 125 E CA -1.047 54.931 56.400 -0.703 0.000 0.929 125 E CB -0.370 28.553 29.700 -1.295 0.000 0.971 125 E HN 0.266 nan 8.360 nan 0.000 0.438 126 P HA -0.170 nan 4.420 nan 0.000 0.218 126 P C 1.046 178.212 177.300 -0.224 0.000 1.146 126 P CA 1.370 64.293 63.100 -0.295 0.000 0.813 126 P CB -0.027 31.610 31.700 -0.104 0.000 0.778 127 W N -2.992 118.254 121.300 -0.090 0.000 3.003 127 W HA 0.261 4.919 4.660 -0.002 0.000 0.257 127 W C 0.056 176.647 176.519 0.119 0.000 1.308 127 W CA -0.417 56.852 57.345 -0.125 0.000 1.529 127 W CB -1.039 28.183 29.460 -0.397 0.000 1.115 127 W HN -0.117 nan 8.180 nan 0.000 0.659 128 F N 2.251 122.064 119.950 -0.228 0.000 2.410 128 F HA 0.465 4.991 4.527 -0.002 0.000 0.349 128 F C -1.098 174.652 175.800 -0.083 0.000 1.117 128 F CA -1.527 56.448 58.000 -0.040 0.000 1.104 128 F CB 0.565 39.335 39.000 -0.384 0.000 1.122 128 F HN -0.360 nan 8.300 nan 0.000 0.483 129 F N 6.305 125.848 119.950 -0.679 0.000 2.426 129 F HA 0.420 4.946 4.527 -0.002 0.000 0.348 129 F C 0.976 176.519 175.800 -0.428 0.000 1.124 129 F CA -1.029 56.745 58.000 -0.377 0.000 1.008 129 F CB 1.627 40.479 39.000 -0.246 0.000 1.139 129 F HN 0.501 nan 8.300 nan 0.000 0.452 130 K N 1.652 122.093 120.400 0.069 0.000 1.978 130 K HA -0.078 4.241 4.320 -0.002 0.000 0.214 130 K C 0.147 176.817 176.600 0.117 0.000 1.049 130 K CA 1.214 57.618 56.287 0.194 0.000 0.939 130 K CB -0.032 32.574 32.500 0.177 0.000 0.721 130 K HN 0.482 nan 8.250 nan 0.000 0.441 131 N N 1.431 120.181 118.700 0.083 0.000 3.194 131 N HA 0.136 4.875 4.740 -0.002 0.000 0.271 131 N C -1.302 174.234 175.510 0.044 0.000 1.308 131 N CA -0.083 53.003 53.050 0.060 0.000 1.042 131 N CB 0.733 39.250 38.487 0.051 0.000 1.310 131 N HN -0.017 nan 8.380 nan 0.000 0.502 132 L N 1.524 122.763 121.223 0.026 0.000 2.376 132 L HA 0.319 4.658 4.340 -0.002 0.000 0.275 132 L C 0.411 177.274 176.870 -0.012 0.000 0.987 132 L CA -0.480 54.361 54.840 0.002 0.000 0.828 132 L CB 1.562 43.611 42.059 -0.018 0.000 1.249 132 L HN 0.237 nan 8.230 nan 0.000 0.409 133 S N 3.661 119.352 115.700 -0.014 0.000 2.655 133 S HA 0.412 4.881 4.470 -0.002 0.000 0.265 133 S C 1.168 175.750 174.600 -0.031 0.000 1.240 133 S CA -0.330 57.856 58.200 -0.023 0.000 0.986 133 S CB 1.075 64.261 63.200 -0.023 0.000 0.985 133 S HN 0.711 nan 8.310 nan 0.000 0.562 134 R N 0.771 121.239 120.500 -0.054 0.000 2.073 134 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 134 R C 2.375 178.650 176.300 -0.042 0.000 1.134 134 R CA 1.780 57.829 56.100 -0.085 0.000 0.952 134 R CB -0.462 29.707 30.300 -0.217 0.000 0.850 134 R HN 0.831 nan 8.270 nan 0.000 0.433 135 K N 0.176 120.545 120.400 -0.051 0.000 2.009 135 K HA -0.184 4.135 4.320 -0.002 0.000 0.210 135 K C 1.357 177.949 176.600 -0.013 0.000 1.049 135 K CA 2.244 58.514 56.287 -0.029 0.000 0.929 135 K CB -0.110 32.371 32.500 -0.031 0.000 0.714 135 K HN 0.130 nan 8.250 nan 0.000 0.440 136 D N 0.008 120.397 120.400 -0.019 0.000 2.219 136 D HA -0.057 4.582 4.640 -0.002 0.000 0.205 136 D C 1.673 177.948 176.300 -0.042 0.000 0.970 136 D CA 1.083 55.070 54.000 -0.022 0.000 0.851 136 D CB -0.095 40.695 40.800 -0.016 0.000 0.943 136 D HN 0.401 nan 8.370 nan 0.000 0.488 137 A N 0.747 123.543 122.820 -0.041 0.000 1.873 137 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 137 A C 2.126 179.677 177.584 -0.055 0.000 1.186 137 A CA 1.652 53.641 52.037 -0.080 0.000 0.616 137 A CB -0.601 18.389 19.000 -0.018 0.000 0.823 137 A HN 0.233 nan 8.150 nan 0.000 0.442 138 E N -0.371 119.845 120.200 0.028 0.000 2.085 138 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 138 E C 2.303 178.896 176.600 -0.011 0.000 0.994 138 E CA 1.209 57.626 56.400 0.029 0.000 0.801 138 E CB -0.121 29.629 29.700 0.084 0.000 0.743 138 E HN 0.544 nan 8.360 nan 0.000 0.453 139 R N 0.036 120.527 120.500 -0.014 0.000 2.091 139 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 139 R C 2.610 178.891 176.300 -0.032 0.000 1.136 139 R CA 1.833 57.923 56.100 -0.017 0.000 0.959 139 R CB -0.236 30.056 30.300 -0.013 0.000 0.856 139 R HN 0.369 nan 8.270 nan 0.000 0.437 140 Q N 0.386 120.148 119.800 -0.063 0.000 2.002 140 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 140 Q C 2.315 178.265 176.000 -0.084 0.000 0.988 140 Q CA 1.506 57.254 55.803 -0.093 0.000 0.843 140 Q CB -0.207 28.408 28.738 -0.206 0.000 0.908 140 Q HN 0.346 nan 8.270 nan 0.000 0.420 141 L N 0.307 121.471 121.223 -0.097 0.000 2.093 141 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 141 L C 2.206 179.066 176.870 -0.016 0.000 1.085 141 L CA 0.771 55.573 54.840 -0.063 0.000 0.755 141 L CB -0.211 41.803 42.059 -0.075 0.000 0.904 141 L HN 0.220 nan 8.230 nan 0.000 0.435 142 L N -0.588 120.629 121.223 -0.010 0.000 2.478 142 L HA 0.065 4.403 4.340 -0.002 0.000 0.223 142 L C 1.470 178.347 176.870 0.011 0.000 1.140 142 L CA -0.433 54.413 54.840 0.011 0.000 0.842 142 L CB -0.492 41.575 42.059 0.015 0.000 0.953 142 L HN 0.158 nan 8.230 nan 0.000 0.452 143 A N 0.969 123.789 122.820 0.001 0.000 2.366 143 A HA 0.310 4.629 4.320 -0.002 0.000 0.250 143 A C -2.017 175.572 177.584 0.008 0.000 1.099 143 A CA -0.943 51.096 52.037 0.004 0.000 0.794 143 A CB -0.583 18.417 19.000 0.000 0.000 1.056 143 A HN -0.029 nan 8.150 nan 0.000 0.499 144 P HA 0.293 nan 4.420 nan 0.000 0.269 144 P C 0.779 178.085 177.300 0.011 0.000 1.209 144 P CA 1.210 64.315 63.100 0.008 0.000 0.776 144 P CB 1.050 32.754 31.700 0.006 0.000 0.876 145 G N 2.188 110.994 108.800 0.010 0.000 2.424 145 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.207 145 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.207 145 G C 0.182 175.094 174.900 0.020 0.000 1.061 145 G CA -0.465 44.644 45.100 0.015 0.000 0.657 145 G HN 0.608 nan 8.290 nan 0.000 0.508 146 N N 1.740 120.454 118.700 0.022 0.000 2.525 146 N HA 0.513 5.252 4.740 -0.002 0.000 0.271 146 N C -0.296 175.235 175.510 0.034 0.000 1.194 146 N CA 0.939 54.010 53.050 0.036 0.000 0.964 146 N CB 1.256 39.764 38.487 0.035 0.000 1.126 146 N HN 0.380 nan 8.380 nan 0.000 0.452 147 T N 0.294 114.877 114.554 0.049 0.000 2.888 147 T HA 0.239 4.588 4.350 -0.002 0.000 0.288 147 T C -0.458 174.324 174.700 0.136 0.000 1.063 147 T CA -0.623 61.484 62.100 0.012 0.000 1.010 147 T CB 0.715 69.569 68.868 -0.025 0.000 1.214 147 T HN 0.363 nan 8.240 nan 0.000 0.533 148 H N 0.248 119.342 119.070 0.039 0.000 2.948 148 H HA 0.315 4.869 4.556 -0.002 0.000 0.351 148 H C 1.569 176.924 175.328 0.044 0.000 1.079 148 H CA 1.281 57.358 56.048 0.048 0.000 1.407 148 H CB -0.203 29.591 29.762 0.052 0.000 1.373 148 H HN 0.998 nan 8.280 nan 0.000 0.605 149 G N 1.855 110.750 108.800 0.159 0.000 2.253 149 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.251 149 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.251 149 G C 0.464 175.455 174.900 0.151 0.000 0.998 149 G CA 0.294 45.445 45.100 0.085 0.000 0.621 149 G HN 0.674 nan 8.290 nan 0.000 0.524 150 S N 1.010 116.824 115.700 0.191 0.000 2.560 150 S HA 0.613 5.082 4.470 -0.002 0.000 0.284 150 S C -0.089 174.698 174.600 0.312 0.000 1.327 150 S CA 0.753 59.101 58.200 0.247 0.000 1.055 150 S CB 0.482 63.765 63.200 0.139 0.000 0.868 150 S HN 1.392 nan 8.310 nan 0.000 0.506 151 F N 0.784 120.741 119.950 0.012 0.000 2.789 151 F HA 0.863 5.388 4.527 -0.002 0.000 0.319 151 F C -1.687 174.128 175.800 0.025 0.000 1.168 151 F CA -1.866 56.127 58.000 -0.012 0.000 0.934 151 F CB 0.671 39.652 39.000 -0.032 0.000 1.375 151 F HN 0.458 nan 8.300 nan 0.000 0.480 152 L N -0.114 121.067 121.223 -0.070 0.000 2.653 152 L HA 0.778 5.117 4.340 -0.002 0.000 0.257 152 L C -1.935 174.996 176.870 0.101 0.000 0.969 152 L CA -0.833 53.950 54.840 -0.095 0.000 0.869 152 L CB 1.995 43.829 42.059 -0.375 0.000 1.439 152 L HN 0.779 nan 8.230 nan 0.000 0.414 153 I N 1.593 122.295 120.570 0.220 0.000 2.530 153 I HA 0.747 4.915 4.170 -0.002 0.000 0.297 153 I C -0.469 175.609 176.117 -0.065 0.000 1.011 153 I CA -0.649 60.784 61.300 0.222 0.000 1.107 153 I CB 1.917 40.171 38.000 0.423 0.000 1.285 153 I HN 0.881 nan 8.210 nan 0.000 0.436 154 R N 3.672 124.170 120.500 -0.003 0.000 2.739 154 R HA 0.615 4.954 4.340 -0.002 0.000 0.271 154 R C -1.406 175.035 176.300 0.235 0.000 1.010 154 R CA -0.927 55.064 56.100 -0.182 0.000 0.897 154 R CB 2.170 32.399 30.300 -0.118 0.000 1.236 154 R HN 0.539 nan 8.270 nan 0.000 0.466 155 E N 0.961 121.315 120.200 0.256 0.000 2.232 155 E HA 0.315 4.664 4.350 -0.002 0.000 0.264 155 E C -0.844 175.770 176.600 0.024 0.000 0.973 155 E CA -0.889 55.617 56.400 0.176 0.000 0.849 155 E CB 1.835 31.683 29.700 0.248 0.000 1.198 155 E HN 0.579 nan 8.360 nan 0.000 0.407 156 S N 1.988 117.642 115.700 -0.077 0.000 2.531 156 S HA 0.006 4.475 4.470 -0.002 0.000 0.279 156 S C 0.675 175.258 174.600 -0.029 0.000 1.305 156 S CA -0.258 57.910 58.200 -0.054 0.000 1.058 156 S CB 0.890 64.042 63.200 -0.081 0.000 0.899 156 S HN 0.529 nan 8.310 nan 0.000 0.493 157 E N 1.872 122.064 120.200 -0.014 0.000 2.204 157 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 157 E C 1.334 177.929 176.600 -0.007 0.000 0.989 157 E CA 1.283 57.682 56.400 -0.002 0.000 0.824 157 E CB -0.016 29.682 29.700 -0.003 0.000 0.756 157 E HN 0.725 nan 8.360 nan 0.000 0.477 158 S N -0.395 115.295 115.700 -0.018 0.000 2.539 158 S HA 0.055 4.524 4.470 -0.002 0.000 0.221 158 S C 0.621 175.208 174.600 -0.022 0.000 0.987 158 S CA -0.307 57.883 58.200 -0.016 0.000 0.929 158 S CB 0.833 64.023 63.200 -0.016 0.000 0.832 158 S HN 0.080 nan 8.310 nan 0.000 0.492 159 T N 0.955 115.488 114.554 -0.036 0.000 3.186 159 T HA 0.640 4.989 4.350 -0.002 0.000 0.320 159 T C -0.571 174.082 174.700 -0.078 0.000 0.955 159 T CA -0.323 61.749 62.100 -0.046 0.000 1.030 159 T CB 0.895 69.737 68.868 -0.044 0.000 1.013 159 T HN 0.375 nan 8.240 nan 0.000 0.454 160 A N 2.589 125.377 122.820 -0.053 0.000 2.492 160 A HA 0.601 4.920 4.320 -0.002 0.000 0.254 160 A C 1.620 179.148 177.584 -0.093 0.000 1.091 160 A CA 0.593 52.596 52.037 -0.057 0.000 0.768 160 A CB -0.876 18.123 19.000 -0.002 0.000 1.028 160 A HN 2.327 nan 8.150 nan 0.000 0.498 161 G N 1.778 110.452 108.800 -0.209 0.000 2.176 161 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.232 161 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.232 161 G C 0.315 174.908 174.900 -0.511 0.000 0.986 161 G CA 0.214 45.194 45.100 -0.201 0.000 0.643 161 G HN 1.199 nan 8.290 nan 0.000 0.522 162 S N 0.788 116.123 115.700 -0.607 0.000 2.429 162 S HA 0.786 5.255 4.470 -0.002 0.000 0.302 162 S C -0.470 173.737 174.600 -0.656 0.000 1.115 162 S CA -0.377 57.570 58.200 -0.421 0.000 1.095 162 S CB 0.732 63.823 63.200 -0.182 0.000 0.987 162 S HN 0.328 nan 8.310 nan 0.000 0.474 163 F N 0.892 120.938 119.950 0.161 0.000 2.575 163 F HA 0.721 5.247 4.527 -0.002 0.000 0.330 163 F C 0.721 176.582 175.800 0.101 0.000 1.056 163 F CA -0.762 57.330 58.000 0.152 0.000 0.964 163 F CB 1.719 40.822 39.000 0.173 0.000 1.258 163 F HN 0.351 nan 8.300 nan 0.000 0.484 164 S N 1.079 116.952 115.700 0.289 0.000 2.556 164 S HA 0.653 5.122 4.470 -0.002 0.000 0.271 164 S C -1.831 172.876 174.600 0.178 0.000 1.135 164 S CA -0.593 57.719 58.200 0.187 0.000 0.858 164 S CB 2.315 65.594 63.200 0.131 0.000 1.114 164 S HN 0.513 nan 8.310 nan 0.000 0.468 165 L N 1.984 123.305 121.223 0.163 0.000 2.325 165 L HA 0.789 5.128 4.340 -0.002 0.000 0.278 165 L C -0.858 176.100 176.870 0.146 0.000 1.023 165 L CA 0.209 55.136 54.840 0.145 0.000 0.811 165 L CB 1.752 43.862 42.059 0.085 0.000 1.249 165 L HN 0.676 nan 8.230 nan 0.000 0.431 166 S N 3.430 119.175 115.700 0.076 0.000 2.594 166 S HA 0.811 5.280 4.470 -0.002 0.000 0.296 166 S C -1.180 173.411 174.600 -0.014 0.000 1.124 166 S CA -0.628 57.523 58.200 -0.081 0.000 1.011 166 S CB 1.779 64.904 63.200 -0.124 0.000 1.016 166 S HN 0.385 nan 8.310 nan 0.000 0.485 167 V N 2.836 122.727 119.914 -0.037 0.000 2.686 167 V HA 0.496 4.615 4.120 -0.002 0.000 0.306 167 V C -0.054 176.030 176.094 -0.017 0.000 1.065 167 V CA -1.020 61.305 62.300 0.043 0.000 0.894 167 V CB 1.885 33.764 31.823 0.095 0.000 1.004 167 V HN 0.846 nan 8.190 nan 0.000 0.424 168 R N 2.946 123.460 120.500 0.023 0.000 2.489 168 R HA 0.463 4.801 4.340 -0.002 0.000 0.287 168 R C -0.584 175.732 176.300 0.026 0.000 1.053 168 R CA 0.785 56.908 56.100 0.039 0.000 1.036 168 R CB 0.433 30.796 30.300 0.105 0.000 0.966 168 R HN 0.913 nan 8.270 nan 0.000 0.432 169 D N 2.072 122.417 120.400 -0.092 0.000 3.376 169 D HA 0.311 4.950 4.640 -0.002 0.000 0.344 169 D C -1.957 174.062 176.300 -0.468 0.000 1.428 169 D CA -0.461 53.271 54.000 -0.446 0.000 0.949 169 D CB 0.477 41.137 40.800 -0.234 0.000 1.451 169 D HN 0.302 nan 8.370 nan 0.000 0.578 170 F N 1.236 120.843 119.950 -0.573 0.000 2.617 170 F HA 0.396 4.922 4.527 -0.002 0.000 0.325 170 F C -1.558 174.168 175.800 -0.123 0.000 1.179 170 F CA -0.713 57.139 58.000 -0.246 0.000 0.965 170 F CB 1.584 40.524 39.000 -0.099 0.000 1.232 170 F HN 0.015 nan 8.300 nan 0.000 0.461 171 D N 5.396 125.350 120.400 -0.742 0.000 2.313 171 D HA 0.143 4.782 4.640 -0.002 0.000 0.239 171 D C -0.488 175.227 176.300 -0.976 0.000 1.142 171 D CA 0.050 53.653 54.000 -0.662 0.000 0.847 171 D CB 1.184 41.784 40.800 -0.334 0.000 1.082 171 D HN 0.698 nan 8.370 nan 0.000 0.480 172 Q N 2.325 121.631 119.800 -0.823 0.000 2.315 172 Q HA 0.073 4.412 4.340 -0.002 0.000 0.289 172 Q C 0.241 176.082 176.000 -0.265 0.000 1.044 172 Q CA 0.409 55.917 55.803 -0.491 0.000 0.920 172 Q CB 0.342 28.982 28.738 -0.163 0.000 1.214 172 Q HN 0.395 nan 8.270 nan 0.000 0.392 173 N N 2.111 120.730 118.700 -0.135 0.000 2.791 173 N HA -0.217 4.522 4.740 -0.002 0.000 0.250 173 N C -0.155 175.296 175.510 -0.098 0.000 1.082 173 N CA 1.126 54.131 53.050 -0.075 0.000 0.680 173 N CB -0.496 37.953 38.487 -0.063 0.000 0.918 173 N HN 0.871 nan 8.380 nan 0.000 0.555 174 Q N -1.631 118.117 119.800 -0.087 0.000 4.203 174 Q HA 0.076 4.415 4.340 -0.002 0.000 0.220 174 Q C 0.557 176.547 176.000 -0.016 0.000 0.838 174 Q CA 0.977 56.739 55.803 -0.070 0.000 0.641 174 Q CB -0.428 28.240 28.738 -0.116 0.000 0.919 174 Q HN 0.689 nan 8.270 nan 0.000 0.533 175 G N 1.258 110.042 108.800 -0.027 0.000 2.508 175 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 175 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 175 G C -0.986 174.060 174.900 0.243 0.000 1.287 175 G CA -0.121 45.125 45.100 0.243 0.000 0.916 175 G HN 0.183 nan 8.290 nan 0.000 0.574 176 E N 0.661 121.049 120.200 0.314 0.000 2.292 176 E HA 0.377 4.726 4.350 -0.002 0.000 0.265 176 E C 0.586 177.246 176.600 0.100 0.000 1.093 176 E CA 0.612 57.163 56.400 0.251 0.000 0.922 176 E CB 0.759 30.605 29.700 0.244 0.000 1.001 176 E HN 1.221 nan 8.360 nan 0.000 0.444 177 V N 1.018 120.951 119.914 0.032 0.000 3.126 177 V HA 0.591 4.709 4.120 -0.002 0.000 0.314 177 V C -0.546 175.516 176.094 -0.053 0.000 1.138 177 V CA -0.879 61.408 62.300 -0.022 0.000 1.034 177 V CB 2.187 33.968 31.823 -0.069 0.000 1.075 177 V HN 0.199 nan 8.190 nan 0.000 0.442 178 V N 2.846 122.715 119.914 -0.076 0.000 2.334 178 V HA 0.460 4.579 4.120 -0.002 0.000 0.281 178 V C 0.255 176.165 176.094 -0.307 0.000 1.016 178 V CA -0.598 61.590 62.300 -0.185 0.000 0.832 178 V CB 1.036 32.739 31.823 -0.200 0.000 0.999 178 V HN 0.948 nan 8.190 nan 0.000 0.439 179 K N 4.074 124.291 120.400 -0.306 0.000 2.144 179 K HA 0.523 4.842 4.320 -0.002 0.000 0.270 179 K C -0.650 175.609 176.600 -0.569 0.000 1.005 179 K CA -0.662 55.405 56.287 -0.365 0.000 0.932 179 K CB 0.910 33.203 32.500 -0.345 0.000 1.021 179 K HN 0.666 nan 8.250 nan 0.000 0.462 180 H N 2.220 121.047 119.070 -0.405 0.000 2.646 180 H HA 0.200 4.755 4.556 -0.001 0.000 0.328 180 H C -1.062 174.024 175.328 -0.404 0.000 0.998 180 H CA -0.574 55.314 56.048 -0.266 0.000 1.225 180 H CB 0.784 30.455 29.762 -0.151 0.000 1.457 180 H HN 0.471 nan 8.280 nan 0.000 0.505 181 Y N 1.288 121.602 120.300 0.023 0.000 2.360 181 Y HA 0.174 4.723 4.550 -0.001 0.000 0.337 181 Y C 0.739 176.645 175.900 0.011 0.000 1.039 181 Y CA -0.806 57.287 58.100 -0.012 0.000 1.109 181 Y CB 1.356 39.764 38.460 -0.087 0.000 1.201 181 Y HN 0.284 nan 8.280 nan 0.000 0.458 182 K N 4.407 124.889 120.400 0.137 0.000 2.316 182 K HA 0.320 4.639 4.320 -0.002 0.000 0.289 182 K C -0.733 175.911 176.600 0.074 0.000 1.070 182 K CA -0.069 56.270 56.287 0.086 0.000 0.928 182 K CB 0.255 32.780 32.500 0.042 0.000 1.039 182 K HN 0.755 nan 8.250 nan 0.000 0.480 183 I N 5.999 126.632 120.570 0.106 0.000 2.322 183 I HA 0.151 4.320 4.170 -0.002 0.000 0.292 183 I C 0.886 177.049 176.117 0.076 0.000 1.060 183 I CA -0.230 61.138 61.300 0.114 0.000 1.309 183 I CB 0.601 38.719 38.000 0.197 0.000 1.415 183 I HN 0.291 nan 8.210 nan 0.000 0.492 184 R N 4.879 125.255 120.500 -0.206 0.000 2.536 184 R HA 0.392 4.730 4.340 -0.002 0.000 0.279 184 R C -0.520 175.670 176.300 -0.184 0.000 1.001 184 R CA -0.930 54.962 56.100 -0.346 0.000 1.027 184 R CB 1.044 30.874 30.300 -0.783 0.000 1.096 184 R HN 0.500 nan 8.270 nan 0.000 0.502 185 N N 1.963 120.669 118.700 0.011 0.000 2.438 185 N HA 0.235 4.974 4.740 -0.002 0.000 0.282 185 N C -0.698 174.891 175.510 0.132 0.000 1.037 185 N CA -0.314 52.771 53.050 0.058 0.000 0.942 185 N CB 1.347 39.873 38.487 0.064 0.000 1.136 185 N HN 0.302 nan 8.380 nan 0.000 0.481 186 L N 1.917 123.164 121.223 0.040 0.000 2.255 186 L HA 0.233 4.571 4.340 -0.002 0.000 0.289 186 L C -0.009 176.850 176.870 -0.018 0.000 1.046 186 L CA -0.759 54.114 54.840 0.056 0.000 0.816 186 L CB 0.431 42.509 42.059 0.031 0.000 1.197 186 L HN 0.307 nan 8.230 nan 0.000 0.427 187 D N 3.434 123.842 120.400 0.012 0.000 2.531 187 D HA -0.024 4.615 4.640 -0.002 0.000 0.239 187 D C 0.134 176.427 176.300 -0.012 0.000 1.144 187 D CA 1.099 55.100 54.000 0.002 0.000 0.869 187 D CB 0.016 40.824 40.800 0.013 0.000 1.160 187 D HN 0.579 nan 8.370 nan 0.000 0.484 188 N N 1.457 120.148 118.700 -0.015 0.000 2.806 188 N HA -0.094 4.645 4.740 -0.002 0.000 0.248 188 N C -0.039 175.456 175.510 -0.025 0.000 1.081 188 N CA -0.046 52.997 53.050 -0.013 0.000 0.680 188 N CB -1.299 37.184 38.487 -0.007 0.000 0.941 188 N HN 0.828 nan 8.380 nan 0.000 0.554 189 G N -0.836 107.934 108.800 -0.050 0.000 3.307 189 G HA2 0.446 4.405 3.960 -0.002 0.000 0.686 189 G HA3 0.446 4.405 3.960 -0.002 0.000 0.686 189 G C 0.178 175.012 174.900 -0.109 0.000 0.983 189 G CA -0.173 44.884 45.100 -0.070 0.000 0.804 189 G HN 1.447 nan 8.290 nan 0.000 0.531 190 G N -0.074 108.580 108.800 -0.242 0.000 2.375 190 G HA2 0.608 4.567 3.960 -0.002 0.000 0.663 190 G HA3 0.608 4.567 3.960 -0.002 0.000 0.663 190 G C -0.887 173.742 174.900 -0.452 0.000 1.391 190 G CA -0.118 44.863 45.100 -0.198 0.000 0.949 190 G HN 1.642 nan 8.290 nan 0.000 0.646 191 F N -0.201 119.919 119.950 0.284 0.000 2.643 191 F HA 0.908 5.434 4.527 -0.002 0.000 0.314 191 F C -0.068 176.005 175.800 0.455 0.000 1.096 191 F CA -0.636 57.544 58.000 0.300 0.000 0.953 191 F CB 2.483 41.620 39.000 0.229 0.000 1.345 191 F HN 1.026 nan 8.300 nan 0.000 0.468 192 Y N -1.040 119.522 120.300 0.436 0.000 2.583 192 Y HA 0.584 5.133 4.550 -0.002 0.000 0.330 192 Y C -1.338 174.732 175.900 0.282 0.000 1.185 192 Y CA -1.340 56.962 58.100 0.336 0.000 1.107 192 Y CB 0.409 38.945 38.460 0.127 0.000 1.344 192 Y HN 0.472 nan 8.280 nan 0.000 0.463 193 I N 0.807 121.565 120.570 0.314 0.000 3.445 193 I HA 0.124 4.293 4.170 -0.002 0.000 0.288 193 I C 0.649 176.927 176.117 0.268 0.000 1.198 193 I CA 0.400 61.799 61.300 0.164 0.000 1.417 193 I CB 0.777 38.824 38.000 0.079 0.000 1.205 193 I HN 0.598 nan 8.210 nan 0.000 0.448 194 S N 0.941 116.857 115.700 0.359 0.000 2.475 194 S HA 0.356 4.825 4.470 -0.002 0.000 0.298 194 S C -2.012 172.754 174.600 0.276 0.000 1.119 194 S CA -1.508 56.864 58.200 0.288 0.000 1.085 194 S CB 1.473 64.801 63.200 0.213 0.000 1.028 194 S HN -0.159 nan 8.310 nan 0.000 0.489 195 P HA 0.098 nan 4.420 nan 0.000 0.230 195 P C 0.974 178.220 177.300 -0.091 0.000 1.158 195 P CA 0.442 63.521 63.100 -0.034 0.000 0.769 195 P CB 0.159 31.863 31.700 0.007 0.000 0.807 196 R N -0.962 119.522 120.500 -0.028 0.000 2.246 196 R HA 0.242 4.580 4.340 -0.002 0.000 0.199 196 R C 0.170 176.404 176.300 -0.109 0.000 0.984 196 R CA 0.303 56.372 56.100 -0.052 0.000 1.015 196 R CB -0.045 30.253 30.300 -0.002 0.000 0.930 196 R HN 0.087 nan 8.270 nan 0.000 0.475 197 I N 0.682 121.164 120.570 -0.146 0.000 2.534 197 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 197 I C -1.037 174.734 176.117 -0.576 0.000 1.094 197 I CA -0.265 60.824 61.300 -0.352 0.000 1.055 197 I CB 1.759 39.547 38.000 -0.354 0.000 1.225 197 I HN 0.121 nan 8.210 nan 0.000 0.435 198 T N 3.343 117.482 114.554 -0.692 0.000 2.940 198 T HA 0.811 5.160 4.350 -0.002 0.000 0.288 198 T C -0.628 173.484 174.700 -0.979 0.000 1.033 198 T CA -0.467 61.254 62.100 -0.631 0.000 1.033 198 T CB 1.318 70.023 68.868 -0.272 0.000 1.079 198 T HN 0.238 nan 8.240 nan 0.000 0.496 199 F N 0.616 120.617 119.950 0.086 0.000 2.588 199 F HA 0.540 5.065 4.527 -0.002 0.000 0.314 199 F C -1.787 174.088 175.800 0.124 0.000 1.069 199 F CA -2.548 55.501 58.000 0.083 0.000 0.931 199 F CB 1.969 41.023 39.000 0.090 0.000 1.260 199 F HN 0.345 nan 8.300 nan 0.000 0.465 200 P HA 0.196 nan 4.420 nan 0.000 0.240 200 P C 0.160 177.613 177.300 0.256 0.000 1.190 200 P CA 0.567 63.779 63.100 0.187 0.000 0.781 200 P CB 0.892 32.669 31.700 0.129 0.000 0.931 201 G N -0.845 108.181 108.800 0.376 0.000 2.684 201 G HA2 0.367 4.326 3.960 -0.002 0.000 0.290 201 G HA3 0.367 4.326 3.960 -0.002 0.000 0.290 201 G C -0.060 175.094 174.900 0.422 0.000 1.425 201 G CA -0.527 44.838 45.100 0.442 0.000 0.822 201 G HN -0.034 nan 8.290 nan 0.000 0.482 202 L N -0.040 121.300 121.223 0.195 0.000 2.240 202 L HA 0.021 4.360 4.340 -0.002 0.000 0.211 202 L C 2.461 179.131 176.870 -0.334 0.000 1.106 202 L CA 0.684 55.309 54.840 -0.358 0.000 0.793 202 L CB -0.243 41.385 42.059 -0.718 0.000 0.927 202 L HN 0.642 nan 8.230 nan 0.000 0.446 203 H N -0.184 118.873 119.070 -0.023 0.000 2.357 203 H HA -0.149 4.406 4.556 -0.002 0.000 0.301 203 H C 1.849 177.113 175.328 -0.106 0.000 1.082 203 H CA 1.404 57.446 56.048 -0.010 0.000 1.342 203 H CB 0.182 30.021 29.762 0.128 0.000 1.389 203 H HN 0.330 nan 8.280 nan 0.000 0.511 204 E N 0.856 121.100 120.200 0.073 0.000 2.268 204 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 204 E C 2.260 178.639 176.600 -0.367 0.000 0.995 204 E CA 0.125 56.522 56.400 -0.004 0.000 0.836 204 E CB -0.037 29.765 29.700 0.168 0.000 0.763 204 E HN 0.342 nan 8.360 nan 0.000 0.491 205 L N -0.268 120.645 121.223 -0.517 0.000 2.049 205 L HA -0.105 4.234 4.340 -0.002 0.000 0.203 205 L C 1.885 178.412 176.870 -0.572 0.000 1.074 205 L CA 0.888 55.134 54.840 -0.990 0.000 0.749 205 L CB -0.063 41.677 42.059 -0.531 0.000 0.907 205 L HN -0.009 nan 8.230 nan 0.000 0.439 206 V N 0.493 120.118 119.914 -0.482 0.000 2.594 206 V HA -0.246 3.873 4.120 -0.002 0.000 0.253 206 V C 2.678 178.576 176.094 -0.327 0.000 1.069 206 V CA 2.056 64.071 62.300 -0.475 0.000 1.082 206 V CB -0.973 30.382 31.823 -0.781 0.000 0.680 206 V HN 0.537 nan 8.190 nan 0.000 0.469 207 R N 0.048 120.401 120.500 -0.244 0.000 2.062 207 R HA -0.186 4.152 4.340 -0.002 0.000 0.229 207 R C 2.417 178.613 176.300 -0.172 0.000 1.128 207 R CA 1.933 57.945 56.100 -0.145 0.000 0.960 207 R CB -0.556 29.708 30.300 -0.059 0.000 0.855 207 R HN 0.666 nan 8.270 nan 0.000 0.432 208 H N -0.532 118.325 119.070 -0.355 0.000 2.265 208 H HA -0.214 4.341 4.556 -0.002 0.000 0.295 208 H C 1.452 176.537 175.328 -0.405 0.000 1.084 208 H CA 2.590 58.400 56.048 -0.397 0.000 1.261 208 H CB -0.400 28.997 29.762 -0.608 0.000 1.360 208 H HN 0.312 nan 8.280 nan 0.000 0.487 209 Y N 0.007 120.225 120.300 -0.138 0.000 2.483 209 Y HA -0.128 4.421 4.550 -0.001 0.000 0.291 209 Y C 2.759 178.478 175.900 -0.302 0.000 1.143 209 Y CA 1.417 59.391 58.100 -0.211 0.000 1.289 209 Y CB -0.504 37.798 38.460 -0.263 0.000 0.983 209 Y HN 0.315 nan 8.280 nan 0.000 0.556 210 T N -0.534 113.906 114.554 -0.191 0.000 2.942 210 T HA -0.087 4.262 4.350 -0.002 0.000 0.265 210 T C 1.566 176.177 174.700 -0.148 0.000 1.062 210 T CA 1.245 63.226 62.100 -0.198 0.000 1.139 210 T CB -0.091 68.671 68.868 -0.177 0.000 0.883 210 T HN 0.335 nan 8.240 nan 0.000 0.468 211 N N 1.012 119.604 118.700 -0.180 0.000 2.405 211 N HA 0.256 4.995 4.740 -0.002 0.000 0.175 211 N C 0.204 175.592 175.510 -0.202 0.000 1.051 211 N CA 0.181 53.129 53.050 -0.171 0.000 0.899 211 N CB 0.490 38.873 38.487 -0.173 0.000 1.000 211 N HN 0.309 nan 8.380 nan 0.000 0.451 212 A N 0.099 122.745 122.820 -0.289 0.000 2.599 212 A HA 0.411 4.730 4.320 -0.002 0.000 0.281 212 A C 1.021 178.531 177.584 -0.124 0.000 1.137 212 A CA -0.449 51.427 52.037 -0.268 0.000 0.767 212 A CB 0.536 19.257 19.000 -0.466 0.000 1.266 212 A HN 0.066 nan 8.150 nan 0.000 0.420 213 S N 1.934 117.622 115.700 -0.020 0.000 2.399 213 S HA -0.267 4.202 4.470 -0.002 0.000 0.235 213 S C 0.858 175.576 174.600 0.198 0.000 1.063 213 S CA 1.716 59.953 58.200 0.062 0.000 1.070 213 S CB -0.554 62.658 63.200 0.021 0.000 0.904 213 S HN 1.528 nan 8.310 nan 0.000 0.456 214 D N 1.510 122.003 120.400 0.154 0.000 2.704 214 D HA -0.104 4.535 4.640 -0.002 0.000 0.232 214 D C 0.899 177.355 176.300 0.261 0.000 1.183 214 D CA 1.694 55.842 54.000 0.246 0.000 0.647 214 D CB -1.651 39.412 40.800 0.438 0.000 1.013 214 D HN 1.269 nan 8.370 nan 0.000 0.415 215 G N -1.222 107.662 108.800 0.139 0.000 2.175 215 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 215 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 215 G C 0.440 175.364 174.900 0.039 0.000 0.982 215 G CA 0.265 45.425 45.100 0.100 0.000 0.641 215 G HN 0.571 nan 8.290 nan 0.000 0.527 216 L N 0.660 121.856 121.223 -0.045 0.000 2.387 216 L HA 0.348 4.687 4.340 -0.002 0.000 0.266 216 L C 2.707 179.559 176.870 -0.030 0.000 1.059 216 L CA -0.851 53.874 54.840 -0.192 0.000 0.801 216 L CB 0.757 42.507 42.059 -0.515 0.000 1.223 216 L HN 0.406 nan 8.230 nan 0.000 0.456 217 C N -1.635 117.698 119.300 0.055 0.000 2.366 217 C HA -0.173 4.286 4.460 -0.002 0.000 0.271 217 C C 1.224 176.222 174.990 0.014 0.000 1.152 217 C CA 1.269 60.314 59.018 0.046 0.000 1.809 217 C CB -1.478 26.292 27.740 0.050 0.000 2.107 217 C HN 0.952 nan 8.230 nan 0.000 0.455 218 T N -1.880 112.666 114.554 -0.013 0.000 2.658 218 T HA 0.498 4.847 4.350 -0.002 0.000 0.305 218 T C -1.472 173.198 174.700 -0.050 0.000 1.551 218 T CA -0.563 61.532 62.100 -0.009 0.000 0.985 218 T CB 0.771 69.653 68.868 0.023 0.000 1.731 218 T HN 0.698 nan 8.240 nan 0.000 0.486 219 R N 1.381 121.854 120.500 -0.044 0.000 2.531 219 R HA 0.722 5.061 4.340 -0.002 0.000 0.273 219 R C -0.030 176.189 176.300 -0.136 0.000 1.070 219 R CA -0.654 55.396 56.100 -0.083 0.000 1.112 219 R CB -0.266 29.991 30.300 -0.072 0.000 1.049 219 R HN 0.538 nan 8.270 nan 0.000 0.508 220 L N 1.500 122.566 121.223 -0.263 0.000 2.456 220 L HA 0.114 4.452 4.340 -0.002 0.000 0.272 220 L C 0.832 177.543 176.870 -0.266 0.000 1.189 220 L CA 0.237 54.796 54.840 -0.468 0.000 0.846 220 L CB 1.096 42.519 42.059 -1.059 0.000 1.111 220 L HN 0.933 nan 8.230 nan 0.000 0.475 221 S N 1.834 117.481 115.700 -0.089 0.000 3.896 221 S HA 0.373 4.842 4.470 -0.002 0.000 0.187 221 S C -0.096 174.648 174.600 0.241 0.000 1.007 221 S CA -0.615 57.616 58.200 0.052 0.000 1.499 221 S CB 0.581 63.824 63.200 0.072 0.000 0.986 221 S HN 0.703 nan 8.310 nan 0.000 0.827 222 R N 1.462 122.122 120.500 0.266 0.000 2.459 222 R HA 0.526 4.864 4.340 -0.002 0.000 0.281 222 R C -2.901 173.599 176.300 0.333 0.000 1.050 222 R CA -1.640 54.638 56.100 0.297 0.000 1.055 222 R CB -0.276 30.121 30.300 0.163 0.000 1.045 222 R HN 0.200 nan 8.270 nan 0.000 0.495 223 P HA -0.065 nan 4.420 nan 0.000 0.269 223 P C -0.235 177.056 177.300 -0.014 0.000 1.215 223 P CA -0.453 62.529 63.100 -0.196 0.000 0.780 223 P CB 0.457 32.116 31.700 -0.069 0.000 0.898 224 C N 3.696 122.958 119.300 -0.063 0.000 2.616 224 C HA 0.059 4.518 4.460 -0.002 0.000 0.402 224 C C 0.529 175.577 174.990 0.096 0.000 1.436 224 C CA 0.172 59.171 59.018 -0.033 0.000 1.521 224 C CB -2.142 25.444 27.740 -0.257 0.000 2.413 224 C HN 0.418 nan 8.230 nan 0.000 0.617 225 Q N 4.644 124.487 119.800 0.072 0.000 2.288 225 Q HA 0.516 4.855 4.340 -0.002 0.000 0.258 225 Q C 0.507 176.553 176.000 0.077 0.000 0.957 225 Q CA 0.300 56.156 55.803 0.088 0.000 0.919 225 Q CB 1.241 30.015 28.738 0.059 0.000 1.185 225 Q HN 0.905 nan 8.270 nan 0.000 0.408 226 T N 0.000 114.618 114.554 0.107 0.000 3.816 226 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 226 T CA 0.000 62.154 62.100 0.090 0.000 1.349 226 T CB 0.000 68.966 68.868 0.163 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658