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 3bxs_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.303 177.300 0.006 0.000 1.155 101 P CA 0.000 63.113 63.100 0.022 0.000 0.800 101 P CB 0.000 31.717 31.700 0.028 0.000 0.726 102 Q N 0.493 120.301 119.800 0.014 0.000 2.333 102 Q HA 0.716 5.056 4.340 -0.001 0.000 0.267 102 Q C -1.257 174.754 176.000 0.018 0.000 1.012 102 Q CA -0.719 55.092 55.803 0.013 0.000 0.824 102 Q CB 1.370 30.121 28.738 0.022 0.000 1.290 102 Q HN 0.396 nan 8.270 nan 0.000 0.449 103 I N 3.587 124.163 120.570 0.009 0.000 2.418 103 I HA 0.294 4.464 4.170 -0.001 0.000 0.287 103 I C 0.347 176.468 176.117 0.007 0.000 1.008 103 I CA -0.779 60.530 61.300 0.015 0.000 1.104 103 I CB 1.978 39.979 38.000 0.003 0.000 1.264 103 I HN 0.724 nan 8.210 nan 0.000 0.438 104 T N 3.413 117.987 114.554 0.033 0.000 2.816 104 T HA 0.474 4.823 4.350 -0.001 0.000 0.282 104 T C 0.500 175.168 174.700 -0.054 0.000 0.993 104 T CA -0.604 61.489 62.100 -0.011 0.000 0.994 104 T CB 1.311 70.240 68.868 0.101 0.000 1.025 104 T HN 0.484 nan 8.240 nan 0.000 0.529 105 L N -0.364 120.734 121.223 -0.209 0.000 2.910 105 L HA 0.318 4.657 4.340 -0.001 0.000 0.252 105 L C 1.230 178.009 176.870 -0.152 0.000 1.195 105 L CA -0.538 54.197 54.840 -0.175 0.000 1.003 105 L CB -0.277 41.656 42.059 -0.210 0.000 1.328 105 L HN 0.763 nan 8.230 nan 0.000 0.540 106 W N 1.236 122.527 121.300 -0.015 0.000 2.374 106 W HA -0.079 4.579 4.660 -0.004 0.000 0.288 106 W C 1.086 177.597 176.519 -0.014 0.000 1.218 106 W CA 0.587 57.924 57.345 -0.014 0.000 1.245 106 W CB 0.168 29.622 29.460 -0.010 0.000 1.126 106 W HN 0.008 nan 8.180 nan 0.000 0.545 107 K N -0.196 120.327 120.400 0.206 0.000 2.395 107 K HA 0.410 4.729 4.320 -0.001 0.000 0.245 107 K C -0.289 176.345 176.600 0.057 0.000 1.017 107 K CA -1.214 55.141 56.287 0.114 0.000 0.852 107 K CB 1.556 34.118 32.500 0.103 0.000 1.311 107 K HN -0.336 nan 8.250 nan 0.000 0.452 108 R N 2.234 122.755 120.500 0.034 0.000 2.538 108 R HA 0.014 4.353 4.340 -0.001 0.000 0.282 108 R C -1.946 174.363 176.300 0.014 0.000 1.009 108 R CA -0.879 55.229 56.100 0.013 0.000 1.063 108 R CB -0.153 30.152 30.300 0.008 0.000 0.945 108 R HN 0.303 nan 8.270 nan 0.000 0.414 109 P HA 0.064 nan 4.420 nan 0.000 0.244 109 P C -0.713 176.587 177.300 0.001 0.000 1.769 109 P CA 0.179 63.281 63.100 0.002 0.000 1.102 109 P CB 0.139 31.833 31.700 -0.010 0.000 1.937 110 L N 3.298 124.525 121.223 0.007 0.000 2.292 110 L HA 0.487 4.827 4.340 -0.001 0.000 0.284 110 L C 0.886 177.759 176.870 0.006 0.000 1.065 110 L CA -0.733 54.110 54.840 0.004 0.000 0.806 110 L CB 1.520 43.582 42.059 0.006 0.000 1.175 110 L HN 0.134 nan 8.230 nan 0.000 0.431 111 V N -0.731 119.185 119.914 0.004 0.000 3.160 111 V HA 0.596 4.715 4.120 -0.001 0.000 0.310 111 V C -0.146 175.953 176.094 0.008 0.000 1.181 111 V CA -0.704 61.601 62.300 0.008 0.000 1.047 111 V CB 1.908 33.735 31.823 0.007 0.000 1.068 111 V HN 0.616 nan 8.190 nan 0.000 0.441 112 T N 3.800 118.361 114.554 0.012 0.000 2.856 112 T HA 0.694 5.043 4.350 -0.001 0.000 0.292 112 T C -0.023 174.684 174.700 0.013 0.000 0.980 112 T CA 0.163 62.269 62.100 0.010 0.000 1.091 112 T CB 0.469 69.344 68.868 0.012 0.000 0.936 112 T HN 0.964 nan 8.240 nan 0.000 0.503 113 I N 0.109 120.683 120.570 0.007 0.000 2.892 113 I HA 0.784 4.953 4.170 -0.001 0.000 0.306 113 I C -0.579 175.539 176.117 0.002 0.000 1.078 113 I CA -1.512 59.792 61.300 0.008 0.000 1.032 113 I CB 2.363 40.365 38.000 0.003 0.000 1.229 113 I HN 0.410 nan 8.210 nan 0.000 0.435 114 R N 4.625 125.126 120.500 0.002 0.000 2.480 114 R HA 0.779 5.118 4.340 -0.001 0.000 0.306 114 R C -1.893 174.401 176.300 -0.010 0.000 0.958 114 R CA -0.654 55.443 56.100 -0.004 0.000 0.861 114 R CB 1.865 32.164 30.300 -0.001 0.000 1.171 114 R HN 0.927 nan 8.270 nan 0.000 0.445 115 I N 2.951 123.509 120.570 -0.021 0.000 2.692 115 I HA 0.362 4.531 4.170 -0.001 0.000 0.293 115 I C 0.378 176.468 176.117 -0.045 0.000 1.200 115 I CA 0.060 61.340 61.300 -0.032 0.000 1.036 115 I CB 2.061 40.038 38.000 -0.039 0.000 1.258 115 I HN 0.889 nan 8.210 nan 0.000 0.421 116 G N 4.552 113.322 108.800 -0.050 0.000 2.258 116 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.274 116 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.274 116 G C 1.069 175.945 174.900 -0.040 0.000 1.021 116 G CA 0.642 45.708 45.100 -0.057 0.000 0.798 116 G HN 2.162 nan 8.290 nan 0.000 0.507 117 G N -2.210 106.573 108.800 -0.028 0.000 2.179 117 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 117 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 117 G C 0.189 175.078 174.900 -0.020 0.000 0.977 117 G CA 1.102 46.190 45.100 -0.020 0.000 0.641 117 G HN 1.176 nan 8.290 nan 0.000 0.533 118 Q N -0.564 119.222 119.800 -0.024 0.000 2.345 118 Q HA 0.721 5.060 4.340 -0.001 0.000 0.268 118 Q C -0.099 175.890 176.000 -0.018 0.000 1.054 118 Q CA -0.841 54.949 55.803 -0.022 0.000 0.835 118 Q CB 2.087 30.808 28.738 -0.028 0.000 1.339 118 Q HN 0.280 nan 8.270 nan 0.000 0.447 119 L N 2.144 123.359 121.223 -0.013 0.000 2.289 119 L HA 0.508 4.848 4.340 -0.001 0.000 0.285 119 L C -0.309 176.554 176.870 -0.011 0.000 1.049 119 L CA -0.206 54.629 54.840 -0.009 0.000 0.804 119 L CB 0.881 42.937 42.059 -0.005 0.000 1.195 119 L HN 0.473 nan 8.230 nan 0.000 0.428 120 K N 2.100 122.494 120.400 -0.010 0.000 2.509 120 K HA 0.452 4.771 4.320 -0.001 0.000 0.266 120 K C -1.291 175.306 176.600 -0.006 0.000 0.987 120 K CA -1.013 55.268 56.287 -0.011 0.000 0.868 120 K CB 2.361 34.851 32.500 -0.016 0.000 1.421 120 K HN 0.313 nan 8.250 nan 0.000 0.444 121 E N 0.929 121.125 120.200 -0.006 0.000 2.197 121 E HA 0.555 4.904 4.350 -0.001 0.000 0.281 121 E C -1.080 175.516 176.600 -0.005 0.000 0.995 121 E CA -0.467 55.931 56.400 -0.003 0.000 0.808 121 E CB 1.883 31.582 29.700 -0.002 0.000 1.093 121 E HN 0.651 nan 8.360 nan 0.000 0.394 122 A N 2.673 125.491 122.820 -0.004 0.000 2.498 122 A HA 0.553 4.873 4.320 -0.001 0.000 0.298 122 A C -1.351 176.230 177.584 -0.006 0.000 1.075 122 A CA -0.743 51.291 52.037 -0.006 0.000 0.714 122 A CB 1.217 20.213 19.000 -0.007 0.000 1.299 122 A HN 0.437 nan 8.150 nan 0.000 0.407 123 L N 1.712 122.930 121.223 -0.009 0.000 2.265 123 L HA 0.482 4.821 4.340 -0.001 0.000 0.288 123 L C -0.650 176.212 176.870 -0.013 0.000 1.058 123 L CA -0.170 54.664 54.840 -0.010 0.000 0.809 123 L CB 0.476 42.527 42.059 -0.012 0.000 1.179 123 L HN 0.577 nan 8.230 nan 0.000 0.429 124 L N 5.183 126.397 121.223 -0.014 0.000 2.407 124 L HA 0.229 4.569 4.340 -0.001 0.000 0.282 124 L C -0.343 176.515 176.870 -0.020 0.000 1.110 124 L CA 0.014 54.843 54.840 -0.018 0.000 0.863 124 L CB 0.142 42.187 42.059 -0.022 0.000 1.207 124 L HN 0.590 nan 8.230 nan 0.000 0.454 125 D N 2.059 122.447 120.400 -0.019 0.000 2.461 125 D HA 0.106 4.745 4.640 -0.001 0.000 0.240 125 D C 1.202 177.490 176.300 -0.020 0.000 1.094 125 D CA -0.396 53.591 54.000 -0.022 0.000 0.868 125 D CB 1.472 42.259 40.800 -0.021 0.000 1.062 125 D HN 0.560 nan 8.370 nan 0.000 0.530 126 T N -0.201 114.341 114.554 -0.022 0.000 3.072 126 T HA 0.029 4.379 4.350 -0.001 0.000 0.266 126 T C 1.636 176.326 174.700 -0.018 0.000 1.127 126 T CA 0.607 62.697 62.100 -0.017 0.000 1.107 126 T CB 0.093 68.952 68.868 -0.015 0.000 0.910 126 T HN 0.300 nan 8.240 nan 0.000 0.513 127 G N 0.505 109.291 108.800 -0.024 0.000 3.042 127 G HA2 0.521 4.480 3.960 -0.001 0.000 0.212 127 G HA3 0.521 4.480 3.960 -0.001 0.000 0.212 127 G C 0.379 175.263 174.900 -0.026 0.000 1.166 127 G CA 0.003 45.087 45.100 -0.026 0.000 0.767 127 G HN 0.801 nan 8.290 nan 0.000 0.546 128 A N 0.349 123.156 122.820 -0.022 0.000 2.288 128 A HA 0.552 4.871 4.320 -0.001 0.000 0.320 128 A C 0.583 178.160 177.584 -0.011 0.000 1.217 128 A CA -0.509 51.515 52.037 -0.021 0.000 0.840 128 A CB 0.994 19.982 19.000 -0.020 0.000 1.179 128 A HN 0.030 nan 8.150 nan 0.000 0.504 129 D N 0.894 121.289 120.400 -0.009 0.000 2.144 129 D HA -0.039 4.601 4.640 -0.001 0.000 0.200 129 D C 0.045 176.350 176.300 0.007 0.000 0.978 129 D CA 1.504 55.505 54.000 0.001 0.000 0.833 129 D CB 0.251 41.054 40.800 0.006 0.000 0.961 129 D HN 0.633 nan 8.370 nan 0.000 0.470 130 D N -0.488 119.916 120.400 0.007 0.000 2.467 130 D HA 0.269 4.909 4.640 -0.001 0.000 0.245 130 D C -0.301 176.006 176.300 0.011 0.000 1.038 130 D CA -0.327 53.682 54.000 0.015 0.000 1.038 130 D CB 1.396 42.210 40.800 0.024 0.000 1.278 130 D HN -0.266 nan 8.370 nan 0.000 0.564 131 T N 0.536 115.101 114.554 0.018 0.000 2.767 131 T HA 0.448 4.798 4.350 -0.001 0.000 0.284 131 T C -0.224 174.487 174.700 0.017 0.000 0.973 131 T CA -0.503 61.605 62.100 0.014 0.000 0.996 131 T CB 0.892 69.770 68.868 0.017 0.000 0.927 131 T HN 0.046 nan 8.240 nan 0.000 0.456 132 V N 5.431 125.349 119.914 0.007 0.000 2.483 132 V HA 0.510 4.629 4.120 -0.001 0.000 0.297 132 V C -0.497 175.595 176.094 -0.004 0.000 1.027 132 V CA -0.961 61.342 62.300 0.006 0.000 0.855 132 V CB 1.564 33.387 31.823 -0.000 0.000 0.995 132 V HN 0.718 nan 8.190 nan 0.000 0.424 133 I N 3.586 124.152 120.570 -0.007 0.000 2.493 133 I HA 0.392 4.562 4.170 -0.001 0.000 0.298 133 I C 0.689 176.790 176.117 -0.026 0.000 0.998 133 I CA -0.632 60.655 61.300 -0.021 0.000 1.137 133 I CB 2.047 40.027 38.000 -0.034 0.000 1.310 133 I HN 0.876 nan 8.210 nan 0.000 0.445 134 E N 3.569 123.752 120.200 -0.028 0.000 2.437 134 E HA -0.066 4.284 4.350 -0.001 0.000 0.263 134 E C -0.202 176.375 176.600 -0.040 0.000 1.030 134 E CA -0.457 55.925 56.400 -0.029 0.000 0.934 134 E CB 0.594 30.279 29.700 -0.025 0.000 0.943 134 E HN 0.422 nan 8.360 nan 0.000 0.444 135 E N 3.018 123.194 120.200 -0.040 0.000 2.966 135 E HA -0.113 4.236 4.350 -0.001 0.000 0.254 135 E C -0.624 175.943 176.600 -0.055 0.000 0.923 135 E CA 1.010 57.380 56.400 -0.050 0.000 0.960 135 E CB -0.060 29.614 29.700 -0.043 0.000 0.901 135 E HN 0.543 nan 8.360 nan 0.000 0.525 136 M N 1.253 120.808 119.600 -0.074 0.000 2.413 136 M HA 0.420 4.899 4.480 -0.001 0.000 0.287 136 M C -0.450 175.792 176.300 -0.096 0.000 1.186 136 M CA -0.218 55.035 55.300 -0.079 0.000 0.927 136 M CB 1.340 33.888 32.600 -0.087 0.000 1.715 136 M HN 0.205 nan 8.290 nan 0.000 0.478 137 N N 2.835 121.492 118.700 -0.072 0.000 3.027 137 N HA 0.412 5.151 4.740 -0.001 0.000 0.309 137 N C -0.777 174.686 175.510 -0.078 0.000 1.222 137 N CA -0.208 52.808 53.050 -0.057 0.000 1.187 137 N CB -0.246 38.225 38.487 -0.027 0.000 1.458 137 N HN 0.559 nan 8.380 nan 0.000 0.535 138 L N 2.044 123.170 121.223 -0.162 0.000 2.367 138 L HA 0.417 4.756 4.340 -0.001 0.000 0.275 138 L C -1.564 175.235 176.870 -0.118 0.000 1.129 138 L CA -1.810 52.879 54.840 -0.253 0.000 0.839 138 L CB 0.948 42.641 42.059 -0.611 0.000 1.133 138 L HN 0.396 nan 8.230 nan 0.000 0.453 139 P HA 0.566 nan 4.420 nan 0.000 0.276 139 P C -0.441 176.979 177.300 0.200 0.000 1.252 139 P CA -0.163 62.993 63.100 0.092 0.000 0.802 139 P CB 1.228 32.960 31.700 0.054 0.000 1.035 140 G N -0.000 108.962 108.800 0.271 0.000 2.459 140 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.685 140 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.685 140 G C -1.207 173.915 174.900 0.371 0.000 1.303 140 G CA -0.943 44.344 45.100 0.313 0.000 0.907 140 G HN 0.587 nan 8.290 nan 0.000 0.632 141 K N 0.054 120.576 120.400 0.204 0.000 2.202 141 K HA 0.584 4.903 4.320 -0.001 0.000 0.264 141 K C 0.332 176.937 176.600 0.008 0.000 1.010 141 K CA 0.057 56.375 56.287 0.052 0.000 0.940 141 K CB 0.956 33.434 32.500 -0.035 0.000 0.983 141 K HN 0.659 nan 8.250 nan 0.000 0.475 142 W N -1.399 119.729 121.300 -0.288 0.000 3.042 142 W HA 0.659 5.319 4.660 0.000 0.000 0.342 142 W C -1.289 175.075 176.519 -0.257 0.000 1.240 142 W CA -1.022 56.031 57.345 -0.486 0.000 1.166 142 W CB 0.392 29.263 29.460 -0.981 0.000 1.469 142 W HN 0.492 nan 8.180 nan 0.000 0.579 143 K N 1.161 121.595 120.400 0.056 0.000 2.371 143 K HA 0.729 5.049 4.320 -0.001 0.000 0.251 143 K C -3.134 173.613 176.600 0.246 0.000 0.934 143 K CA -1.657 54.621 56.287 -0.015 0.000 0.798 143 K CB 1.200 33.685 32.500 -0.025 0.000 1.204 143 K HN 0.264 nan 8.250 nan 0.000 0.427 144 P HA 0.332 nan 4.420 nan 0.000 0.271 144 P C -0.884 176.507 177.300 0.151 0.000 1.216 144 P CA -0.203 63.063 63.100 0.277 0.000 0.776 144 P CB 0.724 32.530 31.700 0.178 0.000 0.881 145 K N 2.178 122.662 120.400 0.139 0.000 2.551 145 K HA 0.589 4.908 4.320 -0.001 0.000 0.269 145 K C -1.516 175.149 176.600 0.108 0.000 0.949 145 K CA -0.704 55.645 56.287 0.104 0.000 0.849 145 K CB 1.358 33.916 32.500 0.098 0.000 1.411 145 K HN 0.304 nan 8.250 nan 0.000 0.432 146 M N 4.833 124.508 119.600 0.125 0.000 2.253 146 M HA 0.434 4.913 4.480 -0.001 0.000 0.314 146 M C -0.504 175.977 176.300 0.300 0.000 1.019 146 M CA -0.722 54.695 55.300 0.195 0.000 0.932 146 M CB 1.189 33.876 32.600 0.145 0.000 1.606 146 M HN 0.596 nan 8.290 nan 0.000 0.430 147 I N -0.305 120.423 120.570 0.263 0.000 2.646 147 I HA 1.020 5.189 4.170 -0.001 0.000 0.299 147 I C -0.027 175.994 176.117 -0.161 0.000 1.036 147 I CA -0.727 60.644 61.300 0.118 0.000 1.074 147 I CB 2.250 40.267 38.000 0.028 0.000 1.258 147 I HN 0.630 nan 8.210 nan 0.000 0.430 148 G N 2.075 110.500 108.800 -0.625 0.000 2.600 148 G HA2 0.868 4.827 3.960 -0.001 0.000 0.303 148 G HA3 0.868 4.827 3.960 -0.001 0.000 0.303 148 G C -0.706 173.858 174.900 -0.559 0.000 1.253 148 G CA -0.583 43.788 45.100 -1.215 0.000 0.974 148 G HN 1.171 nan 8.290 nan 0.000 0.483 149 G N -1.342 107.186 108.800 -0.455 0.000 2.435 149 G HA2 0.393 4.352 3.960 -0.001 0.000 0.296 149 G HA3 0.393 4.352 3.960 -0.001 0.000 0.296 149 G C -0.945 173.850 174.900 -0.174 0.000 1.240 149 G CA -0.950 44.008 45.100 -0.237 0.000 0.872 149 G HN 0.691 nan 8.290 nan 0.000 0.480 150 I N 1.752 122.258 120.570 -0.107 0.000 2.683 150 I HA 0.285 4.454 4.170 -0.001 0.000 0.286 150 I C 1.642 177.722 176.117 -0.062 0.000 1.175 150 I CA 2.158 63.416 61.300 -0.070 0.000 1.429 150 I CB 0.736 38.707 38.000 -0.049 0.000 1.371 150 I HN 1.458 nan 8.210 nan 0.000 0.569 151 G N 3.730 112.506 108.800 -0.039 0.000 2.258 151 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.233 151 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.233 151 G C 0.488 175.387 174.900 -0.002 0.000 1.006 151 G CA -0.135 44.954 45.100 -0.018 0.000 0.620 151 G HN 1.517 nan 8.290 nan 0.000 0.511 152 G N -1.252 107.527 108.800 -0.035 0.000 2.265 152 G HA2 0.440 4.399 3.960 -0.001 0.000 0.246 152 G HA3 0.440 4.399 3.960 -0.001 0.000 0.246 152 G C -0.725 174.125 174.900 -0.084 0.000 1.299 152 G CA -0.111 45.011 45.100 0.037 0.000 1.117 152 G HN 1.056 nan 8.290 nan 0.000 0.485 153 F N 0.783 120.735 119.950 0.004 0.000 2.523 153 F HA 0.846 5.373 4.527 -0.001 0.000 0.329 153 F C 0.916 176.719 175.800 0.005 0.000 1.061 153 F CA -0.465 57.539 58.000 0.005 0.000 0.967 153 F CB 1.907 40.912 39.000 0.008 0.000 1.218 153 F HN 0.639 nan 8.300 nan 0.000 0.480 154 I N -1.226 119.453 120.570 0.183 0.000 2.865 154 I HA 0.575 4.744 4.170 -0.001 0.000 0.302 154 I C -1.422 174.763 176.117 0.114 0.000 1.140 154 I CA -1.203 60.162 61.300 0.109 0.000 1.021 154 I CB 2.355 40.383 38.000 0.046 0.000 1.233 154 I HN 0.394 nan 8.210 nan 0.000 0.427 155 K N 3.916 124.363 120.400 0.078 0.000 2.234 155 K HA 0.628 4.947 4.320 -0.001 0.000 0.282 155 K C -0.517 176.103 176.600 0.034 0.000 1.039 155 K CA -0.620 55.707 56.287 0.066 0.000 0.928 155 K CB 1.858 34.390 32.500 0.053 0.000 1.039 155 K HN 0.587 nan 8.250 nan 0.000 0.470 156 V N -0.376 119.561 119.914 0.038 0.000 3.160 156 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 156 V C -0.853 175.230 176.094 -0.019 0.000 1.181 156 V CA -1.389 60.911 62.300 0.000 0.000 1.047 156 V CB 1.952 33.792 31.823 0.029 0.000 1.068 156 V HN 0.677 nan 8.190 nan 0.000 0.441 157 R N 1.526 121.963 120.500 -0.106 0.000 2.338 157 R HA 0.480 4.820 4.340 -0.001 0.000 0.317 157 R C -0.692 175.602 176.300 -0.010 0.000 0.968 157 R CA -0.442 55.538 56.100 -0.200 0.000 0.849 157 R CB 1.835 31.670 30.300 -0.774 0.000 1.128 157 R HN 0.893 nan 8.270 nan 0.000 0.448 158 Q N 3.607 123.446 119.800 0.064 0.000 2.331 158 Q HA 0.194 4.534 4.340 -0.001 0.000 0.257 158 Q C -1.409 174.588 176.000 -0.004 0.000 0.957 158 Q CA -0.382 55.468 55.803 0.078 0.000 0.923 158 Q CB 0.665 29.456 28.738 0.089 0.000 1.212 158 Q HN 0.499 nan 8.270 nan 0.000 0.443 159 Y N 2.199 122.571 120.300 0.119 0.000 2.360 159 Y HA 0.339 4.888 4.550 -0.002 0.000 0.337 159 Y C -0.115 175.831 175.900 0.077 0.000 1.039 159 Y CA -0.699 57.470 58.100 0.115 0.000 1.109 159 Y CB 1.544 40.054 38.460 0.083 0.000 1.201 159 Y HN 0.583 nan 8.280 nan 0.000 0.458 160 D N 2.072 122.597 120.400 0.209 0.000 2.272 160 D HA 0.170 4.810 4.640 -0.001 0.000 0.247 160 D C -0.401 175.969 176.300 0.117 0.000 0.990 160 D CA -0.331 53.748 54.000 0.132 0.000 0.931 160 D CB 1.319 42.170 40.800 0.085 0.000 1.195 160 D HN 0.456 nan 8.370 nan 0.000 0.477 161 Q N 0.277 120.126 119.800 0.082 0.000 2.451 161 Q HA -0.164 4.175 4.340 -0.001 0.000 0.305 161 Q C -0.640 175.397 176.000 0.061 0.000 1.345 161 Q CA 0.649 56.490 55.803 0.062 0.000 0.854 161 Q CB -1.088 27.682 28.738 0.054 0.000 1.162 161 Q HN 0.395 nan 8.270 nan 0.000 0.440 162 I N 1.159 121.765 120.570 0.061 0.000 2.315 162 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 162 I C -1.882 174.248 176.117 0.022 0.000 1.006 162 I CA -2.502 58.821 61.300 0.038 0.000 1.265 162 I CB 0.948 38.964 38.000 0.027 0.000 1.387 162 I HN -0.127 nan 8.210 nan 0.000 0.475 163 P HA 0.227 nan 4.420 nan 0.000 0.271 163 P C -0.772 176.532 177.300 0.005 0.000 1.216 163 P CA -0.074 63.033 63.100 0.011 0.000 0.771 163 P CB 0.857 32.562 31.700 0.008 0.000 0.864 164 V N 3.050 122.971 119.914 0.011 0.000 2.612 164 V HA 0.264 4.383 4.120 -0.001 0.000 0.301 164 V C -0.113 175.992 176.094 0.019 0.000 1.059 164 V CA -0.593 61.712 62.300 0.009 0.000 0.886 164 V CB 1.802 33.630 31.823 0.009 0.000 1.007 164 V HN 0.469 nan 8.190 nan 0.000 0.426 165 E N 4.092 124.303 120.200 0.018 0.000 2.197 165 E HA 0.697 5.046 4.350 -0.001 0.000 0.281 165 E C -1.093 175.531 176.600 0.040 0.000 0.995 165 E CA -0.353 56.066 56.400 0.032 0.000 0.808 165 E CB 1.344 31.058 29.700 0.022 0.000 1.093 165 E HN 0.609 nan 8.360 nan 0.000 0.394 169 H N 1.773 120.844 119.070 0.002 0.000 2.594 169 H HA 0.309 4.864 4.556 -0.001 0.000 0.304 169 H C -0.209 175.120 175.328 0.003 0.000 1.068 169 H CA -0.205 55.845 56.048 0.003 0.000 1.308 169 H CB 1.313 31.078 29.762 0.004 0.000 1.409 169 H HN 0.071 nan 8.280 nan 0.000 0.460 170 K N 1.945 122.386 120.400 0.067 0.000 2.326 170 K HA 0.503 4.822 4.320 -0.001 0.000 0.275 170 K C -0.272 176.361 176.600 0.054 0.000 1.018 170 K CA -0.268 56.047 56.287 0.046 0.000 0.962 170 K CB 1.022 33.532 32.500 0.017 0.000 0.953 170 K HN 0.619 nan 8.250 nan 0.000 0.475 171 A N 2.789 125.633 122.820 0.041 0.000 2.593 171 A HA 0.803 5.123 4.320 -0.001 0.000 0.290 171 A C -1.587 176.014 177.584 0.028 0.000 1.126 171 A CA -0.786 51.272 52.037 0.036 0.000 0.695 171 A CB 1.424 20.446 19.000 0.036 0.000 1.290 171 A HN 0.749 nan 8.150 nan 0.000 0.414 172 I N -0.118 120.468 120.570 0.027 0.000 2.685 172 I HA 0.639 4.808 4.170 -0.001 0.000 0.289 172 I C -0.251 175.885 176.117 0.031 0.000 1.292 172 I CA 0.527 61.843 61.300 0.027 0.000 1.050 172 I CB 1.651 39.666 38.000 0.026 0.000 1.301 172 I HN 1.477 nan 8.210 nan 0.000 0.425 173 G N 3.803 112.625 108.800 0.037 0.000 2.435 173 G HA2 0.279 4.238 3.960 -0.001 0.000 0.296 173 G HA3 0.279 4.238 3.960 -0.001 0.000 0.296 173 G C -1.290 173.644 174.900 0.057 0.000 1.240 173 G CA -0.471 44.654 45.100 0.042 0.000 0.872 173 G HN 0.435 nan 8.290 nan 0.000 0.480 174 T N 0.456 115.046 114.554 0.060 0.000 2.851 174 T HA 0.509 4.858 4.350 -0.001 0.000 0.298 174 T C -0.263 174.485 174.700 0.081 0.000 0.977 174 T CA 0.098 62.246 62.100 0.081 0.000 1.126 174 T CB 1.251 70.162 68.868 0.071 0.000 0.916 174 T HN 0.573 nan 8.240 nan 0.000 0.529 175 V N 5.134 125.118 119.914 0.115 0.000 2.531 175 V HA 0.426 4.546 4.120 -0.001 0.000 0.301 175 V C -0.286 175.901 176.094 0.155 0.000 1.034 175 V CA -0.896 61.463 62.300 0.098 0.000 0.865 175 V CB 1.724 33.580 31.823 0.054 0.000 0.995 175 V HN 0.717 nan 8.190 nan 0.000 0.424 176 L N 5.144 126.430 121.223 0.105 0.000 2.295 176 L HA 0.672 5.011 4.340 -0.001 0.000 0.285 176 L C -0.595 176.323 176.870 0.080 0.000 1.035 176 L CA -0.773 54.133 54.840 0.110 0.000 0.806 176 L CB 1.746 43.847 42.059 0.069 0.000 1.214 176 L HN 0.323 nan 8.230 nan 0.000 0.426 177 V N 2.186 122.158 119.914 0.097 0.000 2.417 177 V HA 0.926 5.046 4.120 -0.001 0.000 0.291 177 V C 0.405 176.488 176.094 -0.018 0.000 1.024 177 V CA -0.225 62.092 62.300 0.028 0.000 0.861 177 V CB 1.342 33.183 31.823 0.031 0.000 0.985 177 V HN 1.002 nan 8.190 nan 0.000 0.436 178 G N 4.824 113.608 108.800 -0.027 0.000 2.430 178 G HA2 0.463 4.422 3.960 -0.001 0.000 0.300 178 G HA3 0.463 4.422 3.960 -0.001 0.000 0.300 178 G C -3.104 171.781 174.900 -0.026 0.000 1.330 178 G CA -0.599 44.481 45.100 -0.033 0.000 0.813 178 G HN 0.391 nan 8.290 nan 0.000 0.487 179 P HA 0.154 nan 4.420 nan 0.000 0.232 179 P C 0.231 177.524 177.300 -0.012 0.000 1.738 179 P CA 0.410 63.501 63.100 -0.015 0.000 0.948 179 P CB -0.245 31.448 31.700 -0.010 0.000 1.943 180 T N 1.881 116.426 114.554 -0.014 0.000 2.889 180 T HA 0.281 4.631 4.350 -0.001 0.000 0.291 180 T C -1.178 173.513 174.700 -0.015 0.000 0.995 180 T CA -2.115 59.976 62.100 -0.015 0.000 1.092 180 T CB 0.851 69.710 68.868 -0.016 0.000 0.954 180 T HN 0.066 nan 8.240 nan 0.000 0.506 181 P HA 0.113 nan 4.420 nan 0.000 0.229 181 P C -0.164 177.128 177.300 -0.013 0.000 1.160 181 P CA 0.325 63.418 63.100 -0.013 0.000 0.777 181 P CB 0.290 31.982 31.700 -0.012 0.000 0.814 182 V N 0.313 120.218 119.914 -0.014 0.000 2.971 182 V HA 0.245 4.364 4.120 -0.001 0.000 0.309 182 V C -0.275 175.810 176.094 -0.014 0.000 1.130 182 V CA -1.022 61.270 62.300 -0.013 0.000 0.964 182 V CB 2.164 33.979 31.823 -0.013 0.000 1.029 182 V HN -0.091 nan 8.190 nan 0.000 0.427 183 N N 2.948 121.640 118.700 -0.014 0.000 2.497 183 N HA 0.473 5.213 4.740 -0.001 0.000 0.268 183 N C -0.824 174.678 175.510 -0.013 0.000 1.171 183 N CA 0.140 53.181 53.050 -0.014 0.000 0.948 183 N CB 1.355 39.834 38.487 -0.014 0.000 1.069 183 N HN 0.531 nan 8.380 nan 0.000 0.460 184 I N 3.103 123.666 120.570 -0.012 0.000 2.418 184 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 184 I C -0.292 175.820 176.117 -0.008 0.000 1.008 184 I CA -0.703 60.590 61.300 -0.012 0.000 1.104 184 I CB 1.640 39.631 38.000 -0.014 0.000 1.264 184 I HN 0.163 nan 8.210 nan 0.000 0.438 185 I N 5.549 126.114 120.570 -0.009 0.000 2.304 185 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 185 I C 0.839 176.952 176.117 -0.007 0.000 1.018 185 I CA 0.035 61.331 61.300 -0.006 0.000 1.260 185 I CB 0.728 38.724 38.000 -0.007 0.000 1.390 185 I HN 0.610 nan 8.210 nan 0.000 0.475 186 G N 5.738 114.536 108.800 -0.003 0.000 2.557 186 G HA2 0.387 4.346 3.960 -0.001 0.000 0.302 186 G HA3 0.387 4.346 3.960 -0.001 0.000 0.302 186 G C 0.872 175.771 174.900 -0.001 0.000 1.311 186 G CA -0.529 44.569 45.100 -0.003 0.000 1.030 186 G HN 0.574 nan 8.290 nan 0.000 0.509 187 R N 0.128 120.628 120.500 -0.001 0.000 2.159 187 R HA -0.136 4.203 4.340 -0.001 0.000 0.237 187 R C 2.373 178.676 176.300 0.005 0.000 1.131 187 R CA 1.414 57.514 56.100 0.001 0.000 0.982 187 R CB -0.158 30.143 30.300 0.001 0.000 0.868 187 R HN 0.701 nan 8.270 nan 0.000 0.453 188 N N 1.242 119.948 118.700 0.010 0.000 2.205 188 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 188 N C 1.521 177.040 175.510 0.014 0.000 1.015 188 N CA 1.476 54.535 53.050 0.015 0.000 0.862 188 N CB -0.250 38.250 38.487 0.021 0.000 0.986 188 N HN 0.305 nan 8.380 nan 0.000 0.429 189 L N -0.275 120.955 121.223 0.011 0.000 2.470 189 L HA 0.224 4.563 4.340 -0.001 0.000 0.219 189 L C 2.405 179.277 176.870 0.004 0.000 1.071 189 L CA -0.001 54.846 54.840 0.011 0.000 0.850 189 L CB -0.130 41.937 42.059 0.013 0.000 1.040 189 L HN -0.010 nan 8.230 nan 0.000 0.475 190 L N 0.233 121.454 121.223 -0.003 0.000 2.083 190 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 190 L C 2.824 179.686 176.870 -0.012 0.000 1.083 190 L CA 1.953 56.784 54.840 -0.014 0.000 0.752 190 L CB -0.961 41.088 42.059 -0.016 0.000 0.899 190 L HN 0.437 nan 8.230 nan 0.000 0.433 191 T N -3.389 111.163 114.554 -0.003 0.000 2.788 191 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 191 T C 1.759 176.462 174.700 0.005 0.000 1.044 191 T CA 1.014 63.114 62.100 0.000 0.000 1.139 191 T CB -0.317 68.554 68.868 0.005 0.000 0.867 191 T HN 0.375 nan 8.240 nan 0.000 0.454 192 Q N 0.962 120.769 119.800 0.011 0.000 2.226 192 Q HA 0.069 4.408 4.340 -0.001 0.000 0.204 192 Q C 2.220 178.238 176.000 0.029 0.000 0.975 192 Q CA 1.307 57.122 55.803 0.021 0.000 0.866 192 Q CB -0.443 28.310 28.738 0.025 0.000 0.915 192 Q HN 0.858 nan 8.270 nan 0.000 0.440 193 I N -3.689 116.888 120.570 0.012 0.000 3.861 193 I HA 0.372 4.541 4.170 -0.001 0.000 0.329 193 I C 0.726 176.823 176.117 -0.033 0.000 1.321 193 I CA 0.005 61.308 61.300 0.005 0.000 1.126 193 I CB -0.323 37.645 38.000 -0.054 0.000 1.018 193 I HN 0.051 nan 8.210 nan 0.000 0.407 197 L N 1.454 122.697 121.223 0.033 0.000 2.322 197 L HA 0.708 5.047 4.340 -0.001 0.000 0.279 197 L C -0.570 176.360 176.870 0.100 0.000 1.036 197 L CA -0.803 54.083 54.840 0.077 0.000 0.807 197 L CB 1.393 43.521 42.059 0.116 0.000 1.226 197 L HN 0.737 nan 8.230 nan 0.000 0.433 198 N N 2.949 121.733 118.700 0.140 0.000 2.336 198 N HA 0.731 5.470 4.740 -0.001 0.000 0.290 198 N C -1.257 174.394 175.510 0.236 0.000 1.058 198 N CA -0.476 52.631 53.050 0.095 0.000 0.865 198 N CB 2.041 40.544 38.487 0.028 0.000 1.581 198 N HN 0.398 nan 8.380 nan 0.000 0.480 199 F N 0.000 119.930 119.950 -0.033 0.000 2.286 199 F HA 0.000 4.528 4.527 0.001 0.000 0.279 199 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 199 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574