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 2vrf_1_D DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPVRRVRV VKQEAGGLGI SIKGGRENRM PILISKIFPG DATA SEQUENCE LAADQSRALR LGDAILSVNG TDLRQATHDQ AVQALKRAGK EVLLEVKFIR DATA SEQUENCE EVNTVV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.622 174.600 0.037 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 113 V N 1.782 121.713 119.914 0.029 0.000 2.637 113 V HA 0.325 4.445 4.120 -0.000 0.000 0.296 113 V C 0.866 176.975 176.094 0.025 0.000 1.046 113 V CA 0.004 62.321 62.300 0.028 0.000 1.066 113 V CB 0.154 31.988 31.823 0.019 0.000 0.968 113 V HN 0.446 nan 8.190 nan 0.000 0.483 114 R N 4.288 124.804 120.500 0.027 0.000 2.740 114 R HA 0.644 4.984 4.340 -0.000 0.000 0.282 114 R C -0.874 175.436 176.300 0.016 0.000 0.969 114 R CA -0.957 55.154 56.100 0.020 0.000 0.918 114 R CB 2.181 32.493 30.300 0.021 0.000 1.175 114 R HN 0.601 nan 8.270 nan 0.000 0.464 115 R N 1.419 121.925 120.500 0.010 0.000 2.294 115 R HA 0.451 4.791 4.340 -0.000 0.000 0.319 115 R C -0.758 175.546 176.300 0.007 0.000 0.984 115 R CA -0.727 55.378 56.100 0.008 0.000 0.861 115 R CB 1.682 31.985 30.300 0.006 0.000 1.104 115 R HN 0.223 nan 8.270 nan 0.000 0.451 116 V N 3.937 123.855 119.914 0.008 0.000 2.588 116 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 116 V C -0.004 176.094 176.094 0.006 0.000 1.042 116 V CA -0.929 61.375 62.300 0.006 0.000 0.877 116 V CB 2.174 34.002 31.823 0.008 0.000 0.996 116 V HN 0.679 nan 8.190 nan 0.000 0.425 117 R N 2.761 123.264 120.500 0.005 0.000 2.312 117 R HA 0.760 5.100 4.340 -0.000 0.000 0.311 117 R C -1.273 175.031 176.300 0.007 0.000 1.004 117 R CA -0.471 55.632 56.100 0.005 0.000 0.902 117 R CB 1.892 32.195 30.300 0.004 0.000 1.073 117 R HN 0.516 nan 8.270 nan 0.000 0.457 118 V N 3.593 123.512 119.914 0.008 0.000 2.588 118 V HA 0.290 4.409 4.120 -0.000 0.000 0.304 118 V C -0.317 175.783 176.094 0.011 0.000 1.042 118 V CA -0.934 61.373 62.300 0.011 0.000 0.877 118 V CB 2.203 34.035 31.823 0.015 0.000 0.996 118 V HN 0.443 nan 8.190 nan 0.000 0.425 119 V N 4.856 124.776 119.914 0.011 0.000 2.318 119 V HA 0.301 4.421 4.120 -0.000 0.000 0.271 119 V C 0.514 176.615 176.094 0.013 0.000 1.030 119 V CA -0.866 61.440 62.300 0.010 0.000 0.844 119 V CB 0.851 32.679 31.823 0.008 0.000 1.015 119 V HN 0.801 nan 8.190 nan 0.000 0.460 120 K N 3.516 123.924 120.400 0.012 0.000 2.414 120 K HA 0.105 4.425 4.320 -0.000 0.000 0.272 120 K C 0.622 177.229 176.600 0.011 0.000 0.993 120 K CA -0.235 56.060 56.287 0.014 0.000 0.964 120 K CB 0.753 33.260 32.500 0.011 0.000 0.925 120 K HN 0.548 nan 8.250 nan 0.000 0.487 121 Q N 1.717 121.524 119.800 0.012 0.000 2.349 121 Q HA -0.071 4.269 4.340 -0.000 0.000 0.209 121 Q C 0.600 176.602 176.000 0.003 0.000 0.920 121 Q CA 0.618 56.426 55.803 0.008 0.000 0.901 121 Q CB 0.375 29.119 28.738 0.010 0.000 1.021 121 Q HN 0.824 nan 8.270 nan 0.000 0.519 122 E N -0.702 119.499 120.200 0.002 0.000 4.113 122 E HA -0.162 4.188 4.350 -0.000 0.000 0.149 122 E C -0.268 176.327 176.600 -0.009 0.000 0.938 122 E CA 1.134 57.532 56.400 -0.003 0.000 2.745 122 E CB -1.625 28.073 29.700 -0.003 0.000 1.513 122 E HN 0.287 nan 8.360 nan 0.000 0.633 123 A N 0.599 123.413 122.820 -0.010 0.000 2.655 123 A HA 0.510 4.829 4.320 -0.000 0.000 0.297 123 A C 1.451 179.023 177.584 -0.020 0.000 1.461 123 A CA 1.443 53.470 52.037 -0.018 0.000 1.146 123 A CB -1.208 17.783 19.000 -0.014 0.000 1.108 123 A HN 1.430 nan 8.150 nan 0.000 0.550 124 G N 1.018 109.799 108.800 -0.033 0.000 2.194 124 G HA2 0.103 4.063 3.960 -0.000 0.000 0.236 124 G HA3 0.103 4.063 3.960 -0.000 0.000 0.236 124 G C 1.667 176.568 174.900 0.001 0.000 0.987 124 G CA 0.689 45.766 45.100 -0.039 0.000 0.635 124 G HN 2.644 nan 8.290 nan 0.000 0.520 125 G N 0.114 108.918 108.800 0.007 0.000 2.565 125 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.295 125 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.295 125 G C 1.181 176.102 174.900 0.034 0.000 1.165 125 G CA 0.897 46.008 45.100 0.018 0.000 0.977 125 G HN 1.237 nan 8.290 nan 0.000 0.546 126 L N 2.208 123.458 121.223 0.046 0.000 2.275 126 L HA 0.268 4.608 4.340 -0.000 0.000 0.215 126 L C 2.420 179.343 176.870 0.089 0.000 1.119 126 L CA 1.323 56.196 54.840 0.056 0.000 0.790 126 L CB -0.685 41.404 42.059 0.050 0.000 0.919 126 L HN 2.052 nan 8.230 nan 0.000 0.443 127 G N 1.314 110.195 108.800 0.136 0.000 2.198 127 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 127 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 127 G C 0.069 175.172 174.900 0.339 0.000 1.042 127 G CA 0.591 45.838 45.100 0.245 0.000 0.791 127 G HN 0.500 nan 8.290 nan 0.000 0.502 128 I N -3.133 117.603 120.570 0.277 0.000 3.174 128 I HA 0.927 5.097 4.170 -0.000 0.000 0.313 128 I C -0.061 176.177 176.117 0.201 0.000 1.155 128 I CA -0.808 60.564 61.300 0.120 0.000 0.977 128 I CB 2.284 40.296 38.000 0.020 0.000 1.248 128 I HN 0.436 nan 8.210 nan 0.000 0.453 129 S N 3.015 118.736 115.700 0.035 0.000 2.532 129 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 129 S C -0.485 174.136 174.600 0.036 0.000 1.083 129 S CA -0.702 57.557 58.200 0.097 0.000 1.025 129 S CB 1.709 64.989 63.200 0.132 0.000 1.056 129 S HN 0.807 nan 8.310 nan 0.000 0.494 130 I N -0.433 120.175 120.570 0.063 0.000 2.797 130 I HA 0.815 4.985 4.170 -0.000 0.000 0.307 130 I C -0.698 175.512 176.117 0.155 0.000 1.033 130 I CA -1.134 60.197 61.300 0.051 0.000 1.071 130 I CB 1.991 39.980 38.000 -0.019 0.000 1.255 130 I HN 0.963 nan 8.210 nan 0.000 0.445 131 K N 2.496 122.983 120.400 0.146 0.000 2.399 131 K HA 0.944 5.263 4.320 -0.000 0.000 0.260 131 K C -0.104 176.605 176.600 0.183 0.000 1.049 131 K CA -0.545 55.871 56.287 0.215 0.000 0.890 131 K CB 1.706 34.259 32.500 0.089 0.000 1.430 131 K HN 1.322 nan 8.250 nan 0.000 0.459 132 G N -1.083 107.820 108.800 0.173 0.000 2.548 132 G HA2 0.306 4.266 3.960 -0.000 0.000 0.208 132 G HA3 0.306 4.266 3.960 -0.000 0.000 0.208 132 G C 0.047 175.046 174.900 0.165 0.000 1.308 132 G CA -0.137 45.031 45.100 0.114 0.000 0.924 132 G HN 1.861 nan 8.290 nan 0.000 0.540 133 G N -1.928 106.925 108.800 0.089 0.000 2.362 133 G HA2 0.527 4.487 3.960 -0.000 0.000 0.656 133 G HA3 0.527 4.487 3.960 -0.000 0.000 0.656 133 G C 0.517 175.445 174.900 0.047 0.000 1.376 133 G CA 0.605 45.752 45.100 0.078 0.000 0.971 133 G HN 2.133 nan 8.290 nan 0.000 0.636 134 R N -0.254 120.267 120.500 0.035 0.000 2.237 134 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 134 R C 1.863 178.174 176.300 0.019 0.000 1.080 134 R CA 1.959 58.072 56.100 0.021 0.000 0.995 134 R CB -0.165 30.144 30.300 0.015 0.000 0.875 134 R HN 0.608 nan 8.270 nan 0.000 0.462 135 E N 0.939 121.154 120.200 0.025 0.000 2.409 135 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 135 E C 0.179 176.784 176.600 0.009 0.000 1.024 135 E CA 0.872 57.282 56.400 0.016 0.000 0.861 135 E CB -0.165 29.547 29.700 0.019 0.000 0.788 135 E HN 0.427 nan 8.360 nan 0.000 0.521 136 N N 0.207 118.913 118.700 0.011 0.000 2.205 136 N HA 0.053 4.793 4.740 -0.000 0.000 0.201 136 N C 0.562 176.074 175.510 0.003 0.000 1.128 136 N CA 1.221 54.273 53.050 0.003 0.000 0.867 136 N CB 0.571 39.060 38.487 0.003 0.000 0.996 136 N HN 0.383 nan 8.380 nan 0.000 0.503 137 R N 0.239 120.742 120.500 0.006 0.000 3.531 137 R HA -0.200 4.139 4.340 -0.000 0.000 0.280 137 R C -0.069 176.232 176.300 0.001 0.000 1.130 137 R CA 1.502 57.603 56.100 0.003 0.000 0.757 137 R CB -3.044 27.255 30.300 -0.001 0.000 1.218 137 R HN 0.299 nan 8.270 nan 0.000 0.454 138 M N 0.140 119.743 119.600 0.006 0.000 2.591 138 M HA 0.648 5.128 4.480 -0.000 0.000 0.306 138 M C -2.229 174.076 176.300 0.008 0.000 1.190 138 M CA -2.349 52.953 55.300 0.004 0.000 0.889 138 M CB 2.775 35.379 32.600 0.006 0.000 1.728 138 M HN 0.113 nan 8.290 nan 0.000 0.458 139 P HA 0.162 nan 4.420 nan 0.000 0.273 139 P C -0.876 176.431 177.300 0.011 0.000 1.250 139 P CA -0.343 62.758 63.100 0.001 0.000 0.793 139 P CB 0.392 32.086 31.700 -0.011 0.000 1.011 140 I N 1.399 121.973 120.570 0.007 0.000 2.505 140 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 140 I C 0.637 176.756 176.117 0.002 0.000 1.104 140 I CA 0.263 61.566 61.300 0.005 0.000 1.387 140 I CB -1.157 36.833 38.000 -0.017 0.000 1.404 140 I HN 0.190 nan 8.210 nan 0.000 0.528 141 L N 7.091 128.321 121.223 0.011 0.000 2.346 141 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 141 L C 0.099 176.973 176.870 0.006 0.000 1.006 141 L CA -0.802 54.039 54.840 0.002 0.000 0.817 141 L CB 2.409 44.465 42.059 -0.004 0.000 1.272 141 L HN 0.351 nan 8.230 nan 0.000 0.421 142 I N 2.015 122.586 120.570 0.002 0.000 2.505 142 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 142 I C 1.110 177.217 176.117 -0.018 0.000 1.104 142 I CA 0.372 61.668 61.300 -0.006 0.000 1.387 142 I CB 1.223 39.222 38.000 -0.000 0.000 1.404 142 I HN 0.775 nan 8.210 nan 0.000 0.528 143 S N 4.612 120.293 115.700 -0.031 0.000 2.505 143 S HA 0.206 4.676 4.470 -0.000 0.000 0.216 143 S C 0.361 174.900 174.600 -0.102 0.000 1.018 143 S CA -0.287 57.889 58.200 -0.042 0.000 0.911 143 S CB 0.380 63.572 63.200 -0.012 0.000 0.818 143 S HN 0.656 nan 8.310 nan 0.000 0.497 144 K N 0.386 120.677 120.400 -0.181 0.000 2.542 144 K HA 0.589 4.908 4.320 -0.000 0.000 0.259 144 K C -2.178 174.164 176.600 -0.431 0.000 0.932 144 K CA -0.648 55.426 56.287 -0.356 0.000 0.820 144 K CB 1.680 33.820 32.500 -0.600 0.000 1.345 144 K HN 0.188 nan 8.250 nan 0.000 0.432 145 I N 4.636 124.977 120.570 -0.381 0.000 2.390 145 I HA 0.299 4.469 4.170 -0.000 0.000 0.283 145 I C -0.795 175.161 176.117 -0.268 0.000 1.016 145 I CA -0.713 60.427 61.300 -0.267 0.000 1.151 145 I CB 0.820 38.758 38.000 -0.103 0.000 1.293 145 I HN 0.467 nan 8.210 nan 0.000 0.458 146 F N 7.190 127.147 119.950 0.013 0.000 2.541 146 F HA 0.209 4.735 4.527 -0.000 0.000 0.378 146 F C -1.717 174.088 175.800 0.008 0.000 1.068 146 F CA -1.796 56.210 58.000 0.010 0.000 1.199 146 F CB -0.087 38.919 39.000 0.010 0.000 1.091 146 F HN 0.225 nan 8.300 nan 0.000 0.555 147 P HA 0.016 nan 4.420 nan 0.000 0.263 147 P C 0.849 178.203 177.300 0.090 0.000 1.175 147 P CA 1.141 64.296 63.100 0.092 0.000 0.761 147 P CB 0.546 32.292 31.700 0.076 0.000 0.794 148 G N 1.607 110.443 108.800 0.061 0.000 2.245 148 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 148 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 148 G C 0.159 175.090 174.900 0.051 0.000 0.985 148 G CA 0.048 45.177 45.100 0.047 0.000 0.625 148 G HN 0.449 nan 8.290 nan 0.000 0.536 149 L N -0.662 120.607 121.223 0.076 0.000 2.569 149 L HA 0.658 4.998 4.340 -0.000 0.000 0.247 149 L C 2.379 179.286 176.870 0.061 0.000 1.135 149 L CA -0.308 54.576 54.840 0.073 0.000 0.812 149 L CB 0.226 42.352 42.059 0.113 0.000 1.431 149 L HN 0.133 nan 8.230 nan 0.000 0.499 150 A N 0.421 123.273 122.820 0.054 0.000 1.884 150 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 150 A C 2.265 179.870 177.584 0.036 0.000 1.197 150 A CA 2.393 54.453 52.037 0.039 0.000 0.637 150 A CB -1.045 17.976 19.000 0.036 0.000 0.827 150 A HN 0.871 nan 8.150 nan 0.000 0.450 151 A N -0.661 122.187 122.820 0.046 0.000 1.898 151 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 151 A C 1.858 179.456 177.584 0.023 0.000 1.181 151 A CA 2.139 54.195 52.037 0.032 0.000 0.620 151 A CB -0.707 18.312 19.000 0.032 0.000 0.819 151 A HN 0.555 nan 8.150 nan 0.000 0.442 152 D N -0.756 119.663 120.400 0.031 0.000 2.117 152 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 152 D C 2.155 178.465 176.300 0.017 0.000 0.987 152 D CA 1.506 55.520 54.000 0.022 0.000 0.829 152 D CB -0.165 40.656 40.800 0.035 0.000 0.961 152 D HN 0.571 nan 8.370 nan 0.000 0.460 153 Q N -0.267 119.546 119.800 0.021 0.000 2.135 153 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 153 Q C 2.292 178.298 176.000 0.009 0.000 0.981 153 Q CA 1.661 57.473 55.803 0.015 0.000 0.856 153 Q CB -0.229 28.519 28.738 0.017 0.000 0.902 153 Q HN 0.384 nan 8.270 nan 0.000 0.425 154 S N 0.102 115.807 115.700 0.009 0.000 2.399 154 S HA -0.181 4.288 4.470 -0.000 0.000 0.231 154 S C 0.983 175.582 174.600 -0.001 0.000 1.022 154 S CA 0.897 59.099 58.200 0.005 0.000 0.983 154 S CB -0.009 63.194 63.200 0.006 0.000 0.803 154 S HN 0.314 nan 8.310 nan 0.000 0.480 155 R N -0.445 120.054 120.500 -0.002 0.000 3.922 155 R HA -0.190 4.150 4.340 -0.000 0.000 0.447 155 R C 1.226 177.515 176.300 -0.017 0.000 1.035 155 R CA 1.176 57.269 56.100 -0.010 0.000 1.289 155 R CB -2.525 27.768 30.300 -0.012 0.000 1.906 155 R HN 0.715 nan 8.270 nan 0.000 0.540 156 A N 0.543 123.356 122.820 -0.012 0.000 2.195 156 A HA 0.355 4.675 4.320 -0.000 0.000 0.210 156 A C 1.108 178.684 177.584 -0.014 0.000 1.165 156 A CA 0.166 52.194 52.037 -0.015 0.000 0.806 156 A CB 0.346 19.341 19.000 -0.007 0.000 0.847 156 A HN 0.111 nan 8.150 nan 0.000 0.482 157 L N 0.239 121.457 121.223 -0.008 0.000 2.352 157 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 157 L C -0.080 176.790 176.870 -0.001 0.000 1.034 157 L CA -1.044 53.798 54.840 0.004 0.000 0.806 157 L CB 1.106 43.171 42.059 0.010 0.000 1.244 157 L HN 0.127 nan 8.230 nan 0.000 0.447 158 R N 1.690 122.209 120.500 0.032 0.000 2.686 158 R HA 0.502 4.842 4.340 -0.000 0.000 0.283 158 R C -1.058 175.308 176.300 0.111 0.000 0.978 158 R CA -0.961 55.171 56.100 0.054 0.000 0.897 158 R CB 1.784 32.105 30.300 0.034 0.000 1.192 158 R HN 0.514 nan 8.270 nan 0.000 0.457 159 L N 1.664 122.940 121.223 0.089 0.000 2.559 159 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 159 L C 1.341 178.299 176.870 0.146 0.000 1.205 159 L CA 1.148 56.033 54.840 0.076 0.000 0.907 159 L CB 0.166 42.248 42.059 0.039 0.000 1.153 159 L HN 1.050 nan 8.230 nan 0.000 0.490 160 G N 1.807 110.642 108.800 0.058 0.000 2.157 160 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.239 160 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.239 160 G C 0.060 174.929 174.900 -0.053 0.000 0.982 160 G CA -0.402 44.678 45.100 -0.033 0.000 0.650 160 G HN 0.623 nan 8.290 nan 0.000 0.527 161 D N 1.240 121.702 120.400 0.105 0.000 2.425 161 D HA 0.529 5.169 4.640 -0.000 0.000 0.247 161 D C 0.845 177.157 176.300 0.021 0.000 1.147 161 D CA 0.982 55.044 54.000 0.103 0.000 0.879 161 D CB 1.283 42.159 40.800 0.125 0.000 1.179 161 D HN 0.685 nan 8.370 nan 0.000 0.456 162 A N 3.340 126.160 122.820 0.000 0.000 2.363 162 A HA 0.417 4.737 4.320 -0.000 0.000 0.270 162 A C 0.304 177.893 177.584 0.010 0.000 1.121 162 A CA -0.484 51.550 52.037 -0.005 0.000 0.800 162 A CB 0.275 19.263 19.000 -0.019 0.000 1.052 162 A HN 0.579 nan 8.150 nan 0.000 0.493 163 I N 3.527 124.099 120.570 0.004 0.000 2.304 163 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 163 I C 0.554 176.671 176.117 0.000 0.000 1.018 163 I CA -0.088 61.215 61.300 0.004 0.000 1.260 163 I CB 1.165 39.164 38.000 -0.002 0.000 1.390 163 I HN 0.686 nan 8.210 nan 0.000 0.475 164 L N 4.614 125.839 121.223 0.004 0.000 2.354 164 L HA 0.161 4.501 4.340 -0.000 0.000 0.212 164 L C 0.683 177.553 176.870 -0.000 0.000 1.091 164 L CA 0.351 55.192 54.840 0.002 0.000 0.828 164 L CB -0.218 41.844 42.059 0.005 0.000 0.973 164 L HN 0.757 nan 8.230 nan 0.000 0.461 165 S N -1.391 114.309 115.700 0.000 0.000 2.578 165 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 165 S C -1.258 173.342 174.600 -0.001 0.000 1.145 165 S CA -0.783 57.416 58.200 -0.001 0.000 0.835 165 S CB 2.379 65.579 63.200 0.000 0.000 1.104 165 S HN -0.157 nan 8.310 nan 0.000 0.458 166 V N 2.264 122.177 119.914 -0.003 0.000 2.531 166 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 166 V C -0.561 175.532 176.094 -0.001 0.000 1.034 166 V CA -0.448 61.850 62.300 -0.002 0.000 0.865 166 V CB 0.865 32.686 31.823 -0.004 0.000 0.995 166 V HN 1.076 nan 8.190 nan 0.000 0.424 167 N N 5.058 123.758 118.700 0.001 0.000 2.698 167 N HA -0.207 4.533 4.740 -0.000 0.000 0.258 167 N C 1.182 176.692 175.510 0.000 0.000 0.978 167 N CA 1.802 54.853 53.050 0.001 0.000 0.777 167 N CB -1.126 37.362 38.487 0.001 0.000 0.907 167 N HN 1.782 nan 8.380 nan 0.000 0.543 168 G N -2.173 106.628 108.800 0.000 0.000 2.212 168 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.266 168 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.266 168 G C 0.311 175.211 174.900 -0.001 0.000 0.978 168 G CA 0.784 45.884 45.100 0.000 0.000 0.632 168 G HN 0.541 nan 8.290 nan 0.000 0.537 169 T N 1.964 116.517 114.554 -0.002 0.000 2.727 169 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 169 T C 0.050 174.748 174.700 -0.003 0.000 0.915 169 T CA 0.088 62.186 62.100 -0.003 0.000 1.066 169 T CB 1.234 70.099 68.868 -0.004 0.000 0.891 169 T HN 0.330 nan 8.240 nan 0.000 0.516 170 D N 2.765 123.164 120.400 -0.002 0.000 2.424 170 D HA 0.088 4.728 4.640 -0.000 0.000 0.244 170 D C 0.452 176.749 176.300 -0.004 0.000 1.134 170 D CA -0.079 53.920 54.000 -0.002 0.000 0.881 170 D CB 0.740 41.539 40.800 -0.001 0.000 1.191 170 D HN 0.456 nan 8.370 nan 0.000 0.445 171 L N 3.334 124.554 121.223 -0.005 0.000 3.135 171 L HA 0.254 4.594 4.340 -0.000 0.000 0.279 171 L C 2.063 178.930 176.870 -0.005 0.000 1.200 171 L CA -0.304 54.532 54.840 -0.008 0.000 1.016 171 L CB 0.329 42.381 42.059 -0.013 0.000 1.391 171 L HN 0.216 nan 8.230 nan 0.000 0.588 172 R N 0.521 121.020 120.500 -0.002 0.000 2.152 172 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 172 R C 0.797 177.097 176.300 0.000 0.000 1.117 172 R CA 1.147 57.246 56.100 -0.001 0.000 0.981 172 R CB -0.003 30.297 30.300 -0.001 0.000 0.870 172 R HN 0.405 nan 8.270 nan 0.000 0.451 173 Q N -0.494 119.306 119.800 0.001 0.000 2.158 173 Q HA 0.330 4.670 4.340 -0.000 0.000 0.306 173 Q C -1.186 174.817 176.000 0.005 0.000 0.878 173 Q CA -0.497 55.308 55.803 0.003 0.000 1.136 173 Q CB 1.959 30.699 28.738 0.003 0.000 1.253 173 Q HN 0.174 nan 8.270 nan 0.000 0.441 174 A N 0.956 123.778 122.820 0.003 0.000 2.327 174 A HA 0.505 4.825 4.320 -0.000 0.000 0.283 174 A C 0.589 178.181 177.584 0.014 0.000 1.127 174 A CA -0.399 51.639 52.037 0.003 0.000 0.810 174 A CB 0.467 19.462 19.000 -0.008 0.000 1.066 174 A HN 0.310 nan 8.150 nan 0.000 0.492 175 T N -0.742 113.824 114.554 0.020 0.000 2.813 175 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 175 T C 1.044 175.779 174.700 0.058 0.000 1.036 175 T CA 0.686 62.813 62.100 0.045 0.000 1.044 175 T CB 0.299 69.194 68.868 0.045 0.000 0.993 175 T HN 0.747 nan 8.240 nan 0.000 0.535 176 H N 0.611 119.683 119.070 0.004 0.000 2.353 176 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 176 H C 1.448 176.781 175.328 0.008 0.000 1.103 176 H CA 2.521 58.572 56.048 0.006 0.000 1.293 176 H CB -0.136 29.630 29.762 0.006 0.000 1.372 176 H HN 0.714 nan 8.280 nan 0.000 0.501 177 D N -0.203 120.259 120.400 0.104 0.000 2.183 177 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 177 D C 2.177 178.473 176.300 -0.006 0.000 0.969 177 D CA 0.792 54.821 54.000 0.048 0.000 0.842 177 D CB -0.247 40.595 40.800 0.070 0.000 0.957 177 D HN 0.559 nan 8.370 nan 0.000 0.484 178 Q N 0.335 120.133 119.800 -0.003 0.000 2.096 178 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 178 Q C 2.152 178.129 176.000 -0.039 0.000 0.982 178 Q CA 1.583 57.377 55.803 -0.014 0.000 0.850 178 Q CB -0.096 28.640 28.738 -0.004 0.000 0.901 178 Q HN 0.237 nan 8.270 nan 0.000 0.422 179 A N 0.096 122.874 122.820 -0.070 0.000 1.872 179 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 179 A C 2.317 179.834 177.584 -0.112 0.000 1.187 179 A CA 1.108 53.089 52.037 -0.093 0.000 0.614 179 A CB -0.687 18.237 19.000 -0.126 0.000 0.826 179 A HN 0.210 nan 8.150 nan 0.000 0.442 180 V N 0.029 119.843 119.914 -0.167 0.000 2.324 180 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 180 V C 3.314 179.375 176.094 -0.055 0.000 1.060 180 V CA 2.803 65.028 62.300 -0.124 0.000 1.042 180 V CB -1.416 30.334 31.823 -0.122 0.000 0.650 180 V HN 0.812 nan 8.190 nan 0.000 0.450 181 Q N -0.511 119.264 119.800 -0.041 0.000 2.020 181 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 181 Q C 2.315 178.304 176.000 -0.018 0.000 0.982 181 Q CA 2.525 58.316 55.803 -0.020 0.000 0.838 181 Q CB -1.227 27.504 28.738 -0.012 0.000 0.899 181 Q HN 0.737 nan 8.270 nan 0.000 0.423 182 A N 0.146 122.952 122.820 -0.023 0.000 1.933 182 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 182 A C 2.397 179.971 177.584 -0.016 0.000 1.175 182 A CA 1.572 53.599 52.037 -0.017 0.000 0.628 182 A CB -0.347 18.642 19.000 -0.019 0.000 0.814 182 A HN 0.580 nan 8.150 nan 0.000 0.444 183 L N -1.129 120.081 121.223 -0.023 0.000 2.179 183 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 183 L C 2.448 179.314 176.870 -0.007 0.000 1.096 183 L CA 1.102 55.933 54.840 -0.015 0.000 0.779 183 L CB -0.210 41.836 42.059 -0.021 0.000 0.922 183 L HN 0.285 nan 8.230 nan 0.000 0.443 184 K N 0.050 120.445 120.400 -0.009 0.000 2.186 184 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 184 K C 2.282 178.881 176.600 -0.002 0.000 1.052 184 K CA 1.013 57.298 56.287 -0.003 0.000 0.965 184 K CB -0.032 32.466 32.500 -0.002 0.000 0.746 184 K HN 0.233 nan 8.250 nan 0.000 0.457 185 R N 1.272 121.770 120.500 -0.004 0.000 2.310 185 R HA 0.310 4.650 4.340 -0.000 0.000 0.202 185 R C 0.783 177.082 176.300 -0.002 0.000 0.933 185 R CA 0.693 56.792 56.100 -0.002 0.000 1.054 185 R CB -0.619 29.679 30.300 -0.003 0.000 0.985 185 R HN 0.215 nan 8.270 nan 0.000 0.489 186 A N 0.379 123.198 122.820 -0.002 0.000 2.386 186 A HA 0.607 4.927 4.320 -0.000 0.000 0.248 186 A C 1.146 178.731 177.584 0.001 0.000 1.082 186 A CA 0.043 52.080 52.037 -0.000 0.000 0.789 186 A CB 0.056 19.056 19.000 -0.000 0.000 1.025 186 A HN 0.707 nan 8.150 nan 0.000 0.490 187 G N -0.381 108.420 108.800 0.002 0.000 2.683 187 G HA2 0.246 4.205 3.960 -0.000 0.000 0.260 187 G HA3 0.246 4.205 3.960 -0.000 0.000 0.260 187 G C 0.893 175.795 174.900 0.003 0.000 1.238 187 G CA 0.137 45.238 45.100 0.002 0.000 0.934 187 G HN 0.913 nan 8.290 nan 0.000 0.534 188 K N -0.421 119.981 120.400 0.003 0.000 2.057 188 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 188 K C 0.625 177.228 176.600 0.005 0.000 1.049 188 K CA 1.067 57.356 56.287 0.004 0.000 0.931 188 K CB -0.080 32.423 32.500 0.004 0.000 0.714 188 K HN 0.594 nan 8.250 nan 0.000 0.440 189 E N 1.257 121.460 120.200 0.004 0.000 2.152 189 E HA 0.163 4.512 4.350 -0.000 0.000 0.285 189 E C -1.331 175.272 176.600 0.005 0.000 1.043 189 E CA -0.464 55.939 56.400 0.005 0.000 0.839 189 E CB 1.993 31.695 29.700 0.004 0.000 1.069 189 E HN -0.078 nan 8.360 nan 0.000 0.399 190 V N 4.769 124.687 119.914 0.006 0.000 2.487 190 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 190 V C -0.537 175.560 176.094 0.006 0.000 1.028 190 V CA -0.867 61.437 62.300 0.006 0.000 0.860 190 V CB 1.834 33.662 31.823 0.007 0.000 0.991 190 V HN 0.566 nan 8.190 nan 0.000 0.427 191 L N 7.018 128.244 121.223 0.004 0.000 2.276 191 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 191 L C -0.841 176.032 176.870 0.005 0.000 1.024 191 L CA -0.060 54.783 54.840 0.005 0.000 0.826 191 L CB 1.048 43.110 42.059 0.004 0.000 1.211 191 L HN 0.562 nan 8.230 nan 0.000 0.422 192 L N 4.681 125.908 121.223 0.006 0.000 2.309 192 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 192 L C 0.341 177.217 176.870 0.009 0.000 1.036 192 L CA -0.524 54.321 54.840 0.007 0.000 0.806 192 L CB 1.763 43.828 42.059 0.009 0.000 1.220 192 L HN 0.512 nan 8.230 nan 0.000 0.429 193 E N 2.889 123.094 120.200 0.009 0.000 2.200 193 E HA 0.447 4.797 4.350 -0.000 0.000 0.283 193 E C -0.902 175.707 176.600 0.016 0.000 1.015 193 E CA -0.403 56.004 56.400 0.012 0.000 0.819 193 E CB 2.057 31.763 29.700 0.009 0.000 1.081 193 E HN 0.404 nan 8.360 nan 0.000 0.397 194 V N 0.284 120.212 119.914 0.023 0.000 3.040 194 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 194 V C -0.779 175.343 176.094 0.047 0.000 1.115 194 V CA -1.040 61.280 62.300 0.034 0.000 0.998 194 V CB 2.178 34.026 31.823 0.042 0.000 1.042 194 V HN 0.584 nan 8.190 nan 0.000 0.433 195 K N 2.191 122.625 120.400 0.056 0.000 2.541 195 K HA 0.502 4.822 4.320 -0.000 0.000 0.250 195 K C -1.722 174.941 176.600 0.104 0.000 0.950 195 K CA -0.642 55.688 56.287 0.072 0.000 0.805 195 K CB 2.035 34.556 32.500 0.034 0.000 1.166 195 K HN 0.744 nan 8.250 nan 0.000 0.430 196 F N 5.392 125.338 119.950 -0.006 0.000 2.484 196 F HA 0.323 4.850 4.527 0.000 0.000 0.360 196 F C -0.380 175.417 175.800 -0.006 0.000 1.101 196 F CA -0.163 57.833 58.000 -0.007 0.000 1.251 196 F CB 0.443 39.438 39.000 -0.007 0.000 1.132 196 F HN 0.363 nan 8.300 nan 0.000 0.570 197 I N 7.180 127.246 120.570 -0.840 0.000 2.354 197 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 197 I C 0.076 175.653 176.117 -0.901 0.000 1.007 197 I CA -0.794 60.136 61.300 -0.618 0.000 1.167 197 I CB 1.113 38.908 38.000 -0.341 0.000 1.320 197 I HN 0.502 nan 8.210 nan 0.000 0.458 198 R N 3.952 124.132 120.500 -0.534 0.000 2.585 198 R HA 0.139 4.478 4.340 -0.000 0.000 0.275 198 R C 0.394 176.574 176.300 -0.199 0.000 1.018 198 R CA 0.147 56.093 56.100 -0.257 0.000 1.072 198 R CB 0.398 30.674 30.300 -0.040 0.000 0.953 198 R HN 0.737 nan 8.270 nan 0.000 0.419 199 E N 3.233 123.359 120.200 -0.123 0.000 2.052 199 E HA 0.296 4.646 4.350 -0.000 0.000 0.283 199 E C -0.632 175.945 176.600 -0.038 0.000 1.071 199 E CA -0.504 55.849 56.400 -0.078 0.000 0.851 199 E CB 1.060 30.733 29.700 -0.045 0.000 1.066 199 E HN 0.359 nan 8.360 nan 0.000 0.396 200 V N 4.192 124.082 119.914 -0.040 0.000 2.384 200 V HA 0.388 4.507 4.120 -0.000 0.000 0.287 200 V C -0.290 175.792 176.094 -0.020 0.000 1.020 200 V CA -1.252 61.035 62.300 -0.022 0.000 0.850 200 V CB 1.424 33.234 31.823 -0.021 0.000 0.987 200 V HN 0.773 nan 8.190 nan 0.000 0.436 201 N N 2.859 121.552 118.700 -0.012 0.000 2.479 201 N HA 0.403 5.143 4.740 -0.000 0.000 0.261 201 N C -0.544 174.961 175.510 -0.007 0.000 0.979 201 N CA -0.312 52.732 53.050 -0.010 0.000 0.930 201 N CB 2.171 40.654 38.487 -0.008 0.000 1.172 201 N HN 0.563 nan 8.380 nan 0.000 0.499 202 T N 1.017 115.566 114.554 -0.008 0.000 2.771 202 T HA 0.243 4.592 4.350 -0.000 0.000 0.281 202 T C 0.582 175.279 174.700 -0.005 0.000 0.982 202 T CA -0.433 61.663 62.100 -0.006 0.000 0.978 202 T CB 1.631 70.495 68.868 -0.006 0.000 0.930 202 T HN 0.037 nan 8.240 nan 0.000 0.447 203 V N 5.538 125.450 119.914 -0.004 0.000 2.446 203 V HA 0.249 4.368 4.120 -0.000 0.000 0.276 203 V C 0.670 176.762 176.094 -0.003 0.000 1.030 203 V CA -0.021 62.277 62.300 -0.003 0.000 1.033 203 V CB -0.012 31.810 31.823 -0.002 0.000 0.993 203 V HN 0.758 nan 8.190 nan 0.000 0.477 204 V N 0.000 119.912 119.914 -0.004 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 204 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556