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 1oxq_1_E DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPSCQFLLRS KGRDFVHSVQ ETHS 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 78 G C 0.000 174.547 174.900 -0.588 0.000 0.946 78 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 79 P HA 0.407 nan 4.420 nan 0.000 0.269 79 P C 0.923 177.949 177.300 -0.456 0.000 1.209 79 P CA 0.413 62.916 63.100 -0.994 0.000 0.776 79 P CB 1.254 32.846 31.700 -0.180 0.000 0.876 80 A N 2.474 125.065 122.820 -0.382 0.000 1.972 80 A HA -0.096 4.224 4.320 0.001 0.000 0.219 80 A C 0.722 178.319 177.584 0.022 0.000 1.169 80 A CA 1.330 53.269 52.037 -0.163 0.000 0.635 80 A CB -0.722 18.218 19.000 -0.101 0.000 0.810 80 A HN 0.522 nan 8.150 nan 0.000 0.446 81 F N -0.527 119.427 119.950 0.006 0.000 2.769 81 F HA 0.471 4.998 4.527 0.001 0.000 0.358 81 F C -2.714 173.178 175.800 0.153 0.000 1.285 81 F CA -3.342 54.721 58.000 0.105 0.000 1.199 81 F CB 1.233 40.420 39.000 0.313 0.000 1.558 81 F HN -0.049 nan 8.300 nan 0.000 0.583 82 P HA -0.067 nan 4.420 nan 0.000 0.218 82 P C 1.774 179.053 177.300 -0.036 0.000 1.148 82 P CA 1.718 64.906 63.100 0.147 0.000 0.822 82 P CB 0.191 31.954 31.700 0.105 0.000 0.784 83 G N -1.255 107.524 108.800 -0.034 0.000 2.498 83 G HA2 -0.187 3.773 3.960 0.001 0.000 0.219 83 G HA3 -0.187 3.773 3.960 0.001 0.000 0.219 83 G C 1.169 175.695 174.900 -0.624 0.000 1.119 83 G CA 0.509 45.476 45.100 -0.222 0.000 0.766 83 G HN 0.189 nan 8.290 nan 0.000 0.552 84 M N 1.304 120.309 119.600 -0.991 0.000 2.560 84 M HA 0.225 4.706 4.480 0.001 0.000 0.297 84 M C 2.193 177.994 176.300 -0.832 0.000 1.201 84 M CA -0.190 54.571 55.300 -0.900 0.000 0.973 84 M CB 0.425 32.296 32.600 -1.216 0.000 1.401 84 M HN 0.197 nan 8.290 nan 0.000 0.497 85 G N 0.260 108.604 108.800 -0.761 0.000 2.448 85 G HA2 -0.130 3.830 3.960 0.001 0.000 0.219 85 G HA3 -0.130 3.830 3.960 0.001 0.000 0.219 85 G C 0.833 175.277 174.900 -0.761 0.000 1.127 85 G CA 0.395 44.880 45.100 -1.025 0.000 0.766 85 G HN 0.488 nan 8.290 nan 0.000 0.552 86 S N -0.000 115.412 115.700 -0.480 0.000 2.474 86 S HA 0.167 4.638 4.470 0.001 0.000 0.276 86 S C 1.223 175.661 174.600 -0.271 0.000 1.227 86 S CA -0.118 57.903 58.200 -0.298 0.000 1.050 86 S CB 1.341 64.420 63.200 -0.203 0.000 0.939 86 S HN 0.471 nan 8.310 nan 0.000 0.490 87 E N 3.378 123.466 120.200 -0.186 0.000 2.085 87 E HA -0.203 4.148 4.350 0.001 0.000 0.194 87 E C 1.638 178.200 176.600 -0.063 0.000 0.994 87 E CA 1.373 57.711 56.400 -0.104 0.000 0.801 87 E CB -0.104 29.579 29.700 -0.029 0.000 0.743 87 E HN 0.915 nan 8.360 nan 0.000 0.453 88 E N 0.386 120.549 120.200 -0.062 0.000 2.049 88 E HA -0.225 4.126 4.350 0.001 0.000 0.198 88 E C 2.257 178.837 176.600 -0.034 0.000 1.007 88 E CA 1.106 57.483 56.400 -0.039 0.000 0.809 88 E CB -0.120 29.554 29.700 -0.043 0.000 0.749 88 E HN 0.339 nan 8.360 nan 0.000 0.450 89 L N 0.369 121.546 121.223 -0.077 0.000 2.083 89 L HA -0.188 4.152 4.340 0.001 0.000 0.209 89 L C 2.629 179.464 176.870 -0.058 0.000 1.083 89 L CA 1.183 55.971 54.840 -0.087 0.000 0.752 89 L CB -0.222 41.740 42.059 -0.163 0.000 0.899 89 L HN 0.166 nan 8.230 nan 0.000 0.433 90 R N -0.586 119.882 120.500 -0.053 0.000 2.092 90 R HA -0.168 4.172 4.340 0.001 0.000 0.231 90 R C 2.192 178.632 176.300 0.232 0.000 1.119 90 R CA 0.969 57.112 56.100 0.072 0.000 0.970 90 R CB -0.284 30.071 30.300 0.092 0.000 0.864 90 R HN 0.368 nan 8.270 nan 0.000 0.440 91 L N 0.528 121.849 121.223 0.162 0.000 2.046 91 L HA -0.142 4.199 4.340 0.001 0.000 0.208 91 L C 2.373 179.386 176.870 0.239 0.000 1.077 91 L CA 1.483 56.440 54.840 0.196 0.000 0.747 91 L CB -0.532 41.553 42.059 0.045 0.000 0.896 91 L HN 0.216 nan 8.230 nan 0.000 0.432 92 A N -0.263 122.644 122.820 0.145 0.000 1.978 92 A HA -0.240 4.081 4.320 0.001 0.000 0.220 92 A C 2.375 180.113 177.584 0.256 0.000 1.170 92 A CA 1.849 53.983 52.037 0.162 0.000 0.636 92 A CB -0.719 18.329 19.000 0.080 0.000 0.810 92 A HN 0.658 nan 8.150 nan 0.000 0.448 93 S N -1.305 114.489 115.700 0.156 0.000 2.500 93 S HA -0.051 4.419 4.470 0.001 0.000 0.239 93 S C 1.039 175.582 174.600 -0.096 0.000 0.989 93 S CA 0.877 59.109 58.200 0.053 0.000 0.951 93 S CB -0.708 62.446 63.200 -0.077 0.000 0.759 93 S HN 0.394 nan 8.310 nan 0.000 0.523 94 F N 1.905 121.896 119.950 0.069 0.000 2.664 94 F HA 0.263 4.791 4.527 0.001 0.000 0.301 94 F C 1.530 177.349 175.800 0.032 0.000 1.126 94 F CA -1.050 56.935 58.000 -0.024 0.000 1.373 94 F CB -0.682 38.164 39.000 -0.256 0.000 1.042 94 F HN 0.345 nan 8.300 nan 0.000 0.535 95 Y N -1.368 119.068 120.300 0.227 0.000 2.315 95 Y HA -0.149 4.402 4.550 0.001 0.000 0.288 95 Y C 0.895 176.909 175.900 0.190 0.000 1.154 95 Y CA 1.162 59.364 58.100 0.169 0.000 1.229 95 Y CB -0.676 37.846 38.460 0.104 0.000 0.980 95 Y HN -0.060 nan 8.280 nan 0.000 0.540 96 D N -0.400 119.850 120.400 -0.250 0.000 2.670 96 D HA -0.002 4.639 4.640 0.001 0.000 0.255 96 D C -0.664 175.709 176.300 0.121 0.000 1.286 96 D CA -0.388 53.590 54.000 -0.037 0.000 0.830 96 D CB -0.595 40.119 40.800 -0.142 0.000 1.065 96 D HN 0.495 nan 8.370 nan 0.000 0.486 97 W N 3.771 125.013 121.300 -0.096 0.000 2.322 97 W HA 0.098 4.758 4.660 0.001 0.000 0.328 97 W C -2.179 174.287 176.519 -0.089 0.000 1.395 97 W CA -1.178 56.047 57.345 -0.201 0.000 1.267 97 W CB 0.710 30.120 29.460 -0.083 0.000 1.259 97 W HN -0.006 nan 8.180 nan 0.000 0.560 98 P HA -0.088 nan 4.420 nan 0.000 0.271 98 P C 0.672 177.722 177.300 -0.417 0.000 1.216 98 P CA -0.146 62.723 63.100 -0.386 0.000 0.771 98 P CB 1.085 32.544 31.700 -0.401 0.000 0.864 99 L N 3.134 124.246 121.223 -0.185 0.000 2.191 99 L HA -0.103 4.237 4.340 0.001 0.000 0.212 99 L C 2.419 179.213 176.870 -0.128 0.000 1.103 99 L CA 2.263 57.037 54.840 -0.111 0.000 0.769 99 L CB -2.207 39.828 42.059 -0.040 0.000 0.908 99 L HN 0.468 nan 8.230 nan 0.000 0.438 100 T N -3.642 110.818 114.554 -0.157 0.000 3.007 100 T HA -0.075 4.276 4.350 0.001 0.000 0.270 100 T C 1.941 176.560 174.700 -0.135 0.000 1.107 100 T CA 0.849 62.877 62.100 -0.120 0.000 1.118 100 T CB -0.282 68.522 68.868 -0.107 0.000 0.889 100 T HN 0.235 nan 8.240 nan 0.000 0.506 101 A N 1.545 124.207 122.820 -0.264 0.000 1.898 101 A HA 0.059 4.380 4.320 0.001 0.000 0.216 101 A C 1.461 179.057 177.584 0.021 0.000 1.181 101 A CA 1.522 53.428 52.037 -0.218 0.000 0.620 101 A CB -0.730 17.851 19.000 -0.699 0.000 0.819 101 A HN 0.605 nan 8.150 nan 0.000 0.442 102 E N -2.445 117.775 120.200 0.034 0.000 2.868 102 E HA -0.137 4.214 4.350 0.001 0.000 0.278 102 E C -0.893 175.791 176.600 0.141 0.000 1.009 102 E CA 0.563 57.014 56.400 0.086 0.000 0.856 102 E CB -1.518 28.219 29.700 0.061 0.000 1.428 102 E HN 0.311 nan 8.360 nan 0.000 0.423 103 V N 0.739 120.786 119.914 0.221 0.000 2.487 103 V HA 0.385 4.506 4.120 0.001 0.000 0.298 103 V C -2.210 173.894 176.094 0.017 0.000 1.028 103 V CA -1.766 60.608 62.300 0.123 0.000 0.860 103 V CB 1.854 33.735 31.823 0.096 0.000 0.991 103 V HN -0.041 nan 8.190 nan 0.000 0.427 104 P HA 0.167 nan 4.420 nan 0.000 0.266 104 P C -2.157 174.826 177.300 -0.528 0.000 1.215 104 P CA -1.099 61.875 63.100 -0.210 0.000 0.763 104 P CB 0.332 31.943 31.700 -0.147 0.000 0.806 105 P HA -0.218 nan 4.420 nan 0.000 0.216 105 P C 1.260 178.026 177.300 -0.890 0.000 1.154 105 P CA 1.577 63.880 63.100 -1.328 0.000 0.865 105 P CB -0.012 31.113 31.700 -0.959 0.000 0.789 106 E N -1.190 118.725 120.200 -0.475 0.000 2.118 106 E HA -0.180 4.170 4.350 0.001 0.000 0.195 106 E C 1.778 178.208 176.600 -0.283 0.000 0.992 106 E CA 0.888 57.112 56.400 -0.293 0.000 0.804 106 E CB -0.547 29.052 29.700 -0.168 0.000 0.741 106 E HN 0.110 nan 8.360 nan 0.000 0.458 107 L N 0.237 121.274 121.223 -0.309 0.000 2.109 107 L HA -0.118 4.223 4.340 0.001 0.000 0.207 107 L C 2.103 178.757 176.870 -0.359 0.000 1.086 107 L CA 1.348 56.029 54.840 -0.266 0.000 0.760 107 L CB -0.480 41.464 42.059 -0.192 0.000 0.910 107 L HN 0.153 nan 8.230 nan 0.000 0.437 108 L N -1.224 119.673 121.223 -0.544 0.000 2.046 108 L HA -0.192 4.149 4.340 0.001 0.000 0.208 108 L C 2.595 179.336 176.870 -0.215 0.000 1.077 108 L CA 1.296 55.833 54.840 -0.506 0.000 0.747 108 L CB -0.701 40.728 42.059 -1.049 0.000 0.896 108 L HN 0.255 nan 8.230 nan 0.000 0.432 109 A N -0.255 122.377 122.820 -0.313 0.000 1.898 109 A HA -0.116 4.205 4.320 0.001 0.000 0.216 109 A C 2.506 180.057 177.584 -0.055 0.000 1.181 109 A CA 1.501 53.503 52.037 -0.059 0.000 0.620 109 A CB -0.741 18.228 19.000 -0.053 0.000 0.819 109 A HN 0.382 nan 8.150 nan 0.000 0.442 110 A N -0.214 122.537 122.820 -0.115 0.000 1.972 110 A HA 0.187 4.507 4.320 0.001 0.000 0.219 110 A C 2.202 179.675 177.584 -0.185 0.000 1.169 110 A CA 1.801 53.812 52.037 -0.043 0.000 0.635 110 A CB -0.732 18.250 19.000 -0.029 0.000 0.810 110 A HN 1.109 nan 8.150 nan 0.000 0.446 111 A N -1.933 120.532 122.820 -0.593 0.000 2.259 111 A HA 0.430 4.751 4.320 0.001 0.000 0.208 111 A C 1.639 178.988 177.584 -0.392 0.000 1.201 111 A CA 1.119 52.373 52.037 -1.305 0.000 0.824 111 A CB -0.917 17.463 19.000 -1.033 0.000 0.838 111 A HN 1.850 nan 8.150 nan 0.000 0.485 112 G N -2.105 106.666 108.800 -0.048 0.000 2.176 112 G HA2 -0.208 3.753 3.960 0.001 0.000 0.232 112 G HA3 -0.208 3.753 3.960 0.001 0.000 0.232 112 G C -0.131 174.700 174.900 -0.115 0.000 0.986 112 G CA -0.043 45.039 45.100 -0.030 0.000 0.643 112 G HN 0.299 nan 8.290 nan 0.000 0.522 113 F N 1.136 121.141 119.950 0.091 0.000 2.404 113 F HA 0.732 5.260 4.527 0.001 0.000 0.339 113 F C 0.659 176.557 175.800 0.163 0.000 1.105 113 F CA -1.395 56.619 58.000 0.024 0.000 1.087 113 F CB 0.879 39.846 39.000 -0.055 0.000 1.143 113 F HN 0.189 nan 8.300 nan 0.000 0.491 114 F N -0.634 119.434 119.950 0.197 0.000 2.556 114 F HA 0.496 5.024 4.527 0.001 0.000 0.327 114 F C -0.327 175.276 175.800 -0.328 0.000 1.059 114 F CA -1.304 56.630 58.000 -0.110 0.000 0.953 114 F CB 0.723 39.649 39.000 -0.123 0.000 1.227 114 F HN 0.508 nan 8.300 nan 0.000 0.478 115 H N 1.000 119.541 119.070 -0.882 0.000 2.767 115 H HA 0.124 4.680 4.556 0.001 0.000 0.316 115 H C 0.909 176.137 175.328 -0.167 0.000 1.059 115 H CA 0.261 55.902 56.048 -0.679 0.000 1.461 115 H CB 1.651 30.840 29.762 -0.955 0.000 1.475 115 H HN 0.982 nan 8.280 nan 0.000 0.531 116 T N 1.072 115.515 114.554 -0.185 0.000 2.995 116 T HA 0.064 4.414 4.350 0.001 0.000 0.269 116 T C 1.534 175.937 174.700 -0.494 0.000 1.091 116 T CA 0.797 62.782 62.100 -0.192 0.000 1.128 116 T CB 0.127 68.922 68.868 -0.121 0.000 0.891 116 T HN 0.882 nan 8.240 nan 0.000 0.492 117 G N 0.777 108.973 108.800 -1.006 0.000 2.254 117 G HA2 -0.181 3.780 3.960 0.001 0.000 0.225 117 G HA3 -0.181 3.780 3.960 0.001 0.000 0.225 117 G C -0.107 174.470 174.900 -0.539 0.000 1.003 117 G CA -0.075 44.472 45.100 -0.922 0.000 0.622 117 G HN 0.696 nan 8.290 nan 0.000 0.507 118 H N 1.523 120.458 119.070 -0.225 0.000 2.552 118 H HA 0.613 5.169 4.556 0.001 0.000 0.311 118 H C 1.113 176.475 175.328 0.057 0.000 1.071 118 H CA 0.407 56.422 56.048 -0.054 0.000 1.307 118 H CB 1.217 30.959 29.762 -0.033 0.000 1.416 118 H HN 0.551 nan 8.280 nan 0.000 0.464 119 Q N 1.061 120.977 119.800 0.192 0.000 1.669 119 Q HA -0.272 4.069 4.340 0.001 0.000 0.383 119 Q C 0.305 176.393 176.000 0.146 0.000 0.879 119 Q CA 2.112 57.984 55.803 0.114 0.000 0.787 119 Q CB -0.724 28.056 28.738 0.069 0.000 3.896 119 Q HN 0.873 nan 8.270 nan 0.000 0.687 120 D N 0.272 120.709 120.400 0.062 0.000 2.615 120 D HA 0.203 4.843 4.640 0.001 0.000 0.236 120 D C -0.901 175.664 176.300 0.441 0.000 1.233 120 D CA -0.135 53.872 54.000 0.012 0.000 0.829 120 D CB -0.043 40.628 40.800 -0.215 0.000 1.024 120 D HN 0.253 nan 8.370 nan 0.000 0.490 121 K N 0.395 121.032 120.400 0.395 0.000 2.297 121 K HA 0.424 4.745 4.320 0.001 0.000 0.286 121 K C 0.181 176.970 176.600 0.315 0.000 1.053 121 K CA -0.686 55.789 56.287 0.313 0.000 0.940 121 K CB 2.045 34.645 32.500 0.166 0.000 1.019 121 K HN 0.144 nan 8.250 nan 0.000 0.475 122 V N 0.122 120.167 119.914 0.218 0.000 3.113 122 V HA 0.689 4.810 4.120 0.001 0.000 0.316 122 V C -0.760 175.248 176.094 -0.145 0.000 1.125 122 V CA -1.121 61.172 62.300 -0.011 0.000 1.026 122 V CB 2.005 33.803 31.823 -0.043 0.000 1.080 122 V HN 0.846 nan 8.190 nan 0.000 0.444 123 R N 0.873 121.125 120.500 -0.414 0.000 2.584 123 R HA 0.590 4.931 4.340 0.001 0.000 0.276 123 R C -1.276 174.806 176.300 -0.363 0.000 1.046 123 R CA -0.394 55.424 56.100 -0.470 0.000 0.906 123 R CB 1.793 31.574 30.300 -0.865 0.000 1.215 123 R HN 1.163 nan 8.270 nan 0.000 0.449 124 C N 5.815 125.044 119.300 -0.119 0.000 2.585 124 C HA 0.236 4.697 4.460 0.001 0.000 0.406 124 C C 1.948 177.004 174.990 0.111 0.000 1.312 124 C CA -0.543 58.368 59.018 -0.178 0.000 1.924 124 C CB -0.890 26.652 27.740 -0.330 0.000 2.578 124 C HN 0.893 nan 8.230 nan 0.000 0.580 125 F N 4.357 124.412 119.950 0.176 0.000 2.269 125 F HA 0.032 4.560 4.527 0.001 0.000 0.301 125 F C 1.380 177.329 175.800 0.248 0.000 1.082 125 F CA 1.199 59.374 58.000 0.293 0.000 1.360 125 F CB -0.868 38.134 39.000 0.003 0.000 1.041 125 F HN 0.583 nan 8.300 nan 0.000 0.512 126 F N 1.437 120.773 119.950 -1.024 0.000 2.188 126 F HA -0.019 4.508 4.527 0.001 0.000 0.289 126 F C 2.539 178.220 175.800 -0.200 0.000 1.082 126 F CA 1.419 58.927 58.000 -0.819 0.000 1.282 126 F CB -0.612 37.819 39.000 -0.949 0.000 1.060 126 F HN 0.229 nan 8.300 nan 0.000 0.493 127 C N -2.489 116.907 119.300 0.159 0.000 2.780 127 C HA 0.237 4.698 4.460 0.001 0.000 0.267 127 C C 1.247 176.298 174.990 0.101 0.000 1.266 127 C CA -0.191 58.924 59.018 0.162 0.000 1.709 127 C CB -1.557 26.317 27.740 0.223 0.000 1.975 127 C HN 0.646 nan 8.230 nan 0.000 0.582 128 Y N 1.388 121.638 120.300 -0.084 0.000 4.798 128 Y HA -0.156 4.395 4.550 0.001 0.000 0.237 128 Y C 1.045 176.812 175.900 -0.221 0.000 1.017 128 Y CA 0.592 58.654 58.100 -0.064 0.000 2.010 128 Y CB -1.497 36.958 38.460 -0.009 0.000 1.582 128 Y HN 0.629 nan 8.280 nan 0.000 0.621 129 G N 0.882 109.379 108.800 -0.505 0.000 2.398 129 G HA2 0.440 4.400 3.960 0.001 0.000 0.246 129 G HA3 0.440 4.400 3.960 0.001 0.000 0.246 129 G C 0.598 175.188 174.900 -0.518 0.000 1.289 129 G CA 0.210 44.586 45.100 -1.206 0.000 0.869 129 G HN 0.811 nan 8.290 nan 0.000 0.543 130 G N 0.514 109.232 108.800 -0.136 0.000 2.379 130 G HA2 0.600 4.561 3.960 0.001 0.000 0.327 130 G HA3 0.600 4.561 3.960 0.001 0.000 0.327 130 G C -0.658 174.345 174.900 0.172 0.000 1.145 130 G CA -0.627 44.484 45.100 0.018 0.000 0.905 130 G HN 0.616 nan 8.290 nan 0.000 0.466 131 L N 1.073 122.357 121.223 0.102 0.000 2.388 131 L HA 0.644 4.985 4.340 0.001 0.000 0.264 131 L C -0.091 176.808 176.870 0.048 0.000 0.998 131 L CA -0.864 53.952 54.840 -0.039 0.000 0.817 131 L CB 2.560 44.558 42.059 -0.102 0.000 1.338 131 L HN 0.828 nan 8.230 nan 0.000 0.414 132 Q N -0.415 119.270 119.800 -0.191 0.000 2.831 132 Q HA 0.558 4.899 4.340 0.001 0.000 0.322 132 Q C -0.700 175.121 176.000 -0.298 0.000 0.923 132 Q CA -0.909 54.861 55.803 -0.054 0.000 0.767 132 Q CB 1.878 30.611 28.738 -0.009 0.000 1.469 132 Q HN 0.449 nan 8.270 nan 0.000 0.496 133 S N -1.122 114.522 115.700 -0.093 0.000 3.711 133 S HA -0.164 4.307 4.470 0.001 0.000 0.374 133 S C -0.981 173.524 174.600 -0.159 0.000 0.969 133 S CA 0.781 58.914 58.200 -0.111 0.000 1.198 133 S CB -1.864 61.249 63.200 -0.144 0.000 0.903 133 S HN 0.467 nan 8.310 nan 0.000 0.493 134 W N 1.802 123.102 121.300 -0.000 0.000 2.216 134 W HA 0.513 5.174 4.660 0.002 0.000 0.326 134 W C 0.867 177.398 176.519 0.021 0.000 1.319 134 W CA -0.177 57.194 57.345 0.044 0.000 1.213 134 W CB 0.448 29.995 29.460 0.145 0.000 1.171 134 W HN 0.149 nan 8.180 nan 0.000 0.557 135 K N 1.954 122.493 120.400 0.233 0.000 2.318 135 K HA 0.378 4.699 4.320 0.001 0.000 0.249 135 K C -0.236 176.465 176.600 0.169 0.000 0.942 135 K CA -1.479 54.894 56.287 0.144 0.000 0.808 135 K CB 1.839 34.383 32.500 0.075 0.000 1.189 135 K HN 0.306 nan 8.250 nan 0.000 0.428 136 R N 0.583 121.154 120.500 0.119 0.000 2.481 136 R HA -0.109 4.231 4.340 0.001 0.000 0.291 136 R C 0.654 177.020 176.300 0.109 0.000 0.934 136 R CA 2.084 58.248 56.100 0.106 0.000 1.116 136 R CB -0.306 30.036 30.300 0.070 0.000 0.895 136 R HN 0.934 nan 8.270 nan 0.000 0.410 137 G N 2.970 111.843 108.800 0.120 0.000 2.234 137 G HA2 -0.240 3.721 3.960 0.001 0.000 0.235 137 G HA3 -0.240 3.721 3.960 0.001 0.000 0.235 137 G C -0.407 174.587 174.900 0.156 0.000 0.997 137 G CA 0.085 45.255 45.100 0.117 0.000 0.623 137 G HN 0.680 nan 8.290 nan 0.000 0.514 138 D N 1.430 121.955 120.400 0.208 0.000 2.487 138 D HA 0.406 5.047 4.640 0.001 0.000 0.243 138 D C 0.086 176.575 176.300 0.315 0.000 1.154 138 D CA 0.482 54.650 54.000 0.280 0.000 0.876 138 D CB 1.137 42.180 40.800 0.405 0.000 1.161 138 D HN 0.389 nan 8.370 nan 0.000 0.478 139 D N 2.682 123.266 120.400 0.308 0.000 2.359 139 D HA 0.212 4.853 4.640 0.001 0.000 0.230 139 D C -1.812 174.750 176.300 0.437 0.000 1.118 139 D CA -2.000 52.192 54.000 0.320 0.000 0.844 139 D CB 1.502 42.487 40.800 0.309 0.000 1.059 139 D HN -0.053 nan 8.370 nan 0.000 0.493 140 P HA -0.156 nan 4.420 nan 0.000 0.216 140 P C 0.960 178.643 177.300 0.640 0.000 1.157 140 P CA 1.331 64.712 63.100 0.468 0.000 0.880 140 P CB 0.019 31.773 31.700 0.090 0.000 0.791 141 W N -0.657 120.923 121.300 0.467 0.000 2.338 141 W HA -0.178 4.483 4.660 0.001 0.000 0.304 141 W C 2.482 179.356 176.519 0.592 0.000 1.212 141 W CA 1.264 58.870 57.345 0.434 0.000 1.264 141 W CB -1.209 28.319 29.460 0.113 0.000 1.142 141 W HN -0.062 nan 8.180 nan 0.000 0.512 142 T N -0.025 115.006 114.554 0.795 0.000 2.737 142 T HA -0.179 4.172 4.350 0.001 0.000 0.265 142 T C 1.495 176.426 174.700 0.386 0.000 1.038 142 T CA 1.412 63.840 62.100 0.547 0.000 1.144 142 T CB -0.270 68.819 68.868 0.368 0.000 0.866 142 T HN 0.017 nan 8.240 nan 0.000 0.434 143 E N 0.691 121.158 120.200 0.444 0.000 2.051 143 E HA -0.141 4.210 4.350 0.001 0.000 0.192 143 E C 1.941 178.885 176.600 0.573 0.000 0.991 143 E CA 1.218 57.862 56.400 0.407 0.000 0.799 143 E CB -0.608 29.303 29.700 0.351 0.000 0.748 143 E HN 0.682 nan 8.360 nan 0.000 0.449 144 H N 0.090 119.582 119.070 0.704 0.000 2.319 144 H HA -0.150 4.407 4.556 0.001 0.000 0.297 144 H C 1.941 177.583 175.328 0.522 0.000 1.097 144 H CA 1.457 57.987 56.048 0.803 0.000 1.285 144 H CB 0.199 30.458 29.762 0.828 0.000 1.368 144 H HN 0.208 nan 8.280 nan 0.000 0.495 145 A N 0.734 123.888 122.820 0.556 0.000 1.930 145 A HA -0.131 4.190 4.320 0.001 0.000 0.217 145 A C 2.207 179.807 177.584 0.027 0.000 1.175 145 A CA 1.342 53.538 52.037 0.264 0.000 0.627 145 A CB -0.215 18.896 19.000 0.185 0.000 0.815 145 A HN 0.384 nan 8.150 nan 0.000 0.443 146 K N -1.594 118.741 120.400 -0.110 0.000 2.057 146 K HA -0.190 4.130 4.320 0.001 0.000 0.207 146 K C 1.721 177.967 176.600 -0.590 0.000 1.049 146 K CA 1.808 57.791 56.287 -0.505 0.000 0.931 146 K CB -0.213 31.744 32.500 -0.906 0.000 0.714 146 K HN 0.776 nan 8.250 nan 0.000 0.440 147 W N -1.113 120.065 121.300 -0.204 0.000 2.735 147 W HA 0.153 4.814 4.660 0.001 0.000 0.264 147 W C 0.177 176.244 176.519 -0.753 0.000 1.233 147 W CA -0.514 56.468 57.345 -0.604 0.000 1.408 147 W CB 0.552 29.438 29.460 -0.956 0.000 1.038 147 W HN -0.152 nan 8.180 nan 0.000 0.603 148 F N 0.645 120.855 119.950 0.434 0.000 2.564 148 F HA 0.326 4.854 4.527 0.001 0.000 0.329 148 F C -1.833 174.139 175.800 0.286 0.000 1.458 148 F CA -2.714 55.509 58.000 0.373 0.000 1.117 148 F CB -0.062 39.220 39.000 0.470 0.000 1.383 148 F HN -0.276 nan 8.300 nan 0.000 0.571 149 P HA -0.129 nan 4.420 nan 0.000 0.222 149 P C 1.325 178.715 177.300 0.149 0.000 1.147 149 P CA 1.240 64.434 63.100 0.157 0.000 0.790 149 P CB 0.201 31.933 31.700 0.053 0.000 0.780 150 S N -1.768 114.044 115.700 0.187 0.000 2.631 150 S HA 0.032 4.502 4.470 0.001 0.000 0.217 150 S C 0.815 175.517 174.600 0.170 0.000 0.958 150 S CA -0.582 57.709 58.200 0.152 0.000 0.920 150 S CB -1.633 61.656 63.200 0.148 0.000 0.776 150 S HN 0.181 nan 8.310 nan 0.000 0.517 151 C N 2.541 121.965 119.300 0.206 0.000 2.627 151 C HA 0.292 4.752 4.460 0.001 0.000 0.404 151 C C 1.706 176.690 174.990 -0.011 0.000 1.340 151 C CA -0.222 58.912 59.018 0.193 0.000 1.758 151 C CB -0.540 27.370 27.740 0.283 0.000 2.501 151 C HN 0.709 nan 8.230 nan 0.000 0.588 152 Q N 3.186 122.907 119.800 -0.132 0.000 2.297 152 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 152 Q C 1.434 177.098 176.000 -0.561 0.000 0.962 152 Q CA 1.290 56.892 55.803 -0.335 0.000 0.879 152 Q CB -0.027 28.558 28.738 -0.255 0.000 0.947 152 Q HN 0.980 nan 8.270 nan 0.000 0.462 153 F N 1.240 120.609 119.950 -0.968 0.000 2.163 153 F HA -0.168 4.359 4.527 0.001 0.000 0.297 153 F C 1.829 177.487 175.800 -0.238 0.000 1.094 153 F CA 0.875 58.517 58.000 -0.596 0.000 1.290 153 F CB -0.202 38.517 39.000 -0.467 0.000 1.017 153 F HN 0.061 nan 8.300 nan 0.000 0.483 154 L N 0.516 121.573 121.223 -0.276 0.000 2.017 154 L HA -0.166 4.174 4.340 0.001 0.000 0.208 154 L C 2.049 178.690 176.870 -0.382 0.000 1.073 154 L CA 1.890 56.527 54.840 -0.339 0.000 0.745 154 L CB -0.989 40.869 42.059 -0.335 0.000 0.894 154 L HN 0.264 nan 8.230 nan 0.000 0.432 155 L N -0.679 120.389 121.223 -0.257 0.000 2.046 155 L HA -0.176 4.165 4.340 0.001 0.000 0.208 155 L C 2.833 179.551 176.870 -0.252 0.000 1.077 155 L CA 1.435 56.159 54.840 -0.194 0.000 0.747 155 L CB -0.465 41.528 42.059 -0.111 0.000 0.896 155 L HN 0.243 nan 8.230 nan 0.000 0.432 156 R N -0.903 119.418 120.500 -0.299 0.000 2.115 156 R HA -0.078 4.263 4.340 0.001 0.000 0.230 156 R C 2.389 178.472 176.300 -0.362 0.000 1.111 156 R CA 1.449 57.384 56.100 -0.274 0.000 0.976 156 R CB -0.200 29.965 30.300 -0.225 0.000 0.870 156 R HN 0.287 nan 8.270 nan 0.000 0.445 157 S N 0.222 115.582 115.700 -0.567 0.000 2.406 157 S HA 0.045 4.516 4.470 0.001 0.000 0.224 157 S C 1.488 175.645 174.600 -0.739 0.000 1.030 157 S CA 0.782 58.577 58.200 -0.674 0.000 0.958 157 S CB 0.243 62.873 63.200 -0.950 0.000 0.811 157 S HN 0.126 nan 8.310 nan 0.000 0.489 158 K N 0.553 120.486 120.400 -0.779 0.000 2.380 158 K HA 0.340 4.660 4.320 0.001 0.000 0.198 158 K C 0.879 177.262 176.600 -0.362 0.000 1.070 158 K CA 0.424 56.246 56.287 -0.775 0.000 1.040 158 K CB 0.376 32.241 32.500 -1.058 0.000 0.903 158 K HN 0.371 nan 8.250 nan 0.000 0.549 159 G N 1.724 110.370 108.800 -0.257 0.000 2.755 159 G HA2 -0.278 3.683 3.960 0.001 0.000 0.686 159 G HA3 -0.278 3.683 3.960 0.001 0.000 0.686 159 G C 0.398 175.276 174.900 -0.037 0.000 1.427 159 G CA -0.192 44.831 45.100 -0.128 0.000 0.873 159 G HN 0.170 nan 8.290 nan 0.000 0.580 160 R N 0.267 120.752 120.500 -0.025 0.000 2.091 160 R HA -0.116 4.224 4.340 0.001 0.000 0.238 160 R C 2.077 178.406 176.300 0.048 0.000 1.136 160 R CA 2.088 58.196 56.100 0.013 0.000 0.959 160 R CB -0.251 30.046 30.300 -0.005 0.000 0.856 160 R HN 0.663 nan 8.270 nan 0.000 0.437 161 D N 0.146 120.561 120.400 0.025 0.000 2.097 161 D HA -0.181 4.459 4.640 0.001 0.000 0.195 161 D C 1.535 177.880 176.300 0.076 0.000 0.989 161 D CA 1.003 55.018 54.000 0.025 0.000 0.827 161 D CB -0.420 40.380 40.800 -0.001 0.000 0.966 161 D HN 0.088 nan 8.370 nan 0.000 0.456 162 F N 1.464 121.382 119.950 -0.053 0.000 2.065 162 F HA -0.260 4.268 4.527 0.001 0.000 0.298 162 F C 2.181 177.967 175.800 -0.022 0.000 1.112 162 F CA 1.292 59.258 58.000 -0.055 0.000 1.212 162 F CB -0.357 38.568 39.000 -0.126 0.000 0.975 162 F HN -0.185 nan 8.300 nan 0.000 0.476 163 V N 0.264 120.207 119.914 0.047 0.000 2.307 163 V HA -0.329 3.792 4.120 0.001 0.000 0.245 163 V C 2.563 178.601 176.094 -0.094 0.000 1.045 163 V CA 2.290 64.563 62.300 -0.044 0.000 1.024 163 V CB -1.095 30.766 31.823 0.062 0.000 0.651 163 V HN 0.512 nan 8.190 nan 0.000 0.449 164 H N 0.307 119.318 119.070 -0.098 0.000 2.353 164 H HA -0.185 4.372 4.556 0.001 0.000 0.298 164 H C 2.641 177.892 175.328 -0.129 0.000 1.103 164 H CA 2.232 58.226 56.048 -0.090 0.000 1.293 164 H CB -0.102 29.626 29.762 -0.058 0.000 1.372 164 H HN 0.502 nan 8.280 nan 0.000 0.501 165 S N -0.363 115.338 115.700 0.003 0.000 2.368 165 S HA -0.091 4.380 4.470 0.001 0.000 0.225 165 S C 2.403 176.885 174.600 -0.197 0.000 1.030 165 S CA 1.461 59.619 58.200 -0.070 0.000 0.999 165 S CB -0.637 62.508 63.200 -0.093 0.000 0.844 165 S HN 0.215 nan 8.310 nan 0.000 0.459 166 V N 1.843 121.552 119.914 -0.343 0.000 2.358 166 V HA -0.085 4.036 4.120 0.001 0.000 0.246 166 V C 2.883 178.824 176.094 -0.254 0.000 1.047 166 V CA 1.699 63.794 62.300 -0.342 0.000 1.035 166 V CB -0.756 30.781 31.823 -0.477 0.000 0.658 166 V HN 0.476 nan 8.190 nan 0.000 0.452 167 Q N -0.337 119.314 119.800 -0.250 0.000 2.291 167 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 167 Q C 2.149 178.016 176.000 -0.221 0.000 0.976 167 Q CA 1.256 56.914 55.803 -0.242 0.000 0.875 167 Q CB -0.097 28.490 28.738 -0.250 0.000 0.927 167 Q HN 0.711 nan 8.270 nan 0.000 0.450 168 E N -0.304 119.774 120.200 -0.204 0.000 2.016 168 E HA -0.072 4.279 4.350 0.001 0.000 0.190 168 E C 0.671 177.235 176.600 -0.060 0.000 0.985 168 E CA 1.287 57.606 56.400 -0.135 0.000 0.802 168 E CB 0.202 29.843 29.700 -0.098 0.000 0.762 168 E HN 0.318 nan 8.360 nan 0.000 0.448 169 T N 0.483 114.993 114.554 -0.072 0.000 3.802 169 T HA 0.032 4.383 4.350 0.001 0.000 0.243 169 T C -0.631 174.075 174.700 0.009 0.000 0.934 169 T CA -0.017 62.054 62.100 -0.048 0.000 0.931 169 T CB -0.611 68.216 68.868 -0.068 0.000 1.167 169 T HN 0.184 nan 8.240 nan 0.000 0.655 170 H N 0.742 119.724 119.070 -0.146 0.000 4.271 170 H HA -0.119 4.437 4.556 0.001 0.000 0.260 170 H C 0.348 175.529 175.328 -0.246 0.000 0.594 170 H CA 0.191 56.139 56.048 -0.166 0.000 0.722 170 H CB -0.867 28.819 29.762 -0.127 0.000 1.129 170 H HN 0.709 nan 8.280 nan 0.000 0.302 171 S N 0.000 115.501 115.700 -0.331 0.000 2.498 171 S HA 0.000 4.471 4.470 0.001 0.000 0.327 171 S CA 0.000 57.874 58.200 -0.543 0.000 1.107 171 S CB 0.000 62.903 63.200 -0.495 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517