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 2wl0_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 0.000 177.307 177.300 0.011 0.000 1.155 101 P CA 0.000 63.114 63.100 0.023 0.000 0.800 101 P CB 0.000 31.716 31.700 0.027 0.000 0.726 102 Q N 0.909 120.722 119.800 0.021 0.000 2.333 102 Q HA 0.642 4.990 4.340 0.013 0.000 0.265 102 Q C -1.107 174.911 176.000 0.031 0.000 0.989 102 Q CA -0.631 55.186 55.803 0.024 0.000 0.842 102 Q CB 0.951 29.709 28.738 0.033 0.000 1.262 102 Q HN 0.388 nan 8.270 nan 0.000 0.451 103 I N 4.187 124.770 120.570 0.023 0.000 2.355 103 I HA 0.262 4.440 4.170 0.013 0.000 0.288 103 I C 0.545 176.679 176.117 0.029 0.000 0.999 103 I CA -0.703 60.614 61.300 0.027 0.000 1.163 103 I CB 1.662 39.667 38.000 0.008 0.000 1.316 103 I HN 0.680 nan 8.210 nan 0.000 0.454 104 T N 3.601 118.196 114.554 0.069 0.000 2.754 104 T HA 0.438 4.796 4.350 0.013 0.000 0.286 104 T C 0.493 175.175 174.700 -0.030 0.000 0.997 104 T CA -0.560 61.576 62.100 0.060 0.000 0.982 104 T CB 1.223 70.261 68.868 0.284 0.000 1.027 104 T HN 0.477 nan 8.240 nan 0.000 0.529 105 L N -0.392 120.688 121.223 -0.239 0.000 2.965 105 L HA 0.329 4.677 4.340 0.013 0.000 0.254 105 L C 0.932 177.633 176.870 -0.282 0.000 1.220 105 L CA -0.549 54.144 54.840 -0.246 0.000 1.023 105 L CB -0.243 41.650 42.059 -0.276 0.000 1.355 105 L HN 0.754 nan 8.230 nan 0.000 0.545 106 W N 0.657 121.951 121.300 -0.010 0.000 2.465 106 W HA -0.010 4.658 4.660 0.013 0.000 0.268 106 W C 1.041 177.554 176.519 -0.011 0.000 1.242 106 W CA 0.231 57.570 57.345 -0.010 0.000 1.248 106 W CB 0.000 29.456 29.460 -0.007 0.000 1.118 106 W HN 0.228 nan 8.180 nan 0.000 0.587 107 Q N -0.986 118.905 119.800 0.153 0.000 2.528 107 Q HA 0.402 4.750 4.340 0.013 0.000 0.289 107 Q C -0.301 175.719 176.000 0.032 0.000 1.091 107 Q CA -1.217 54.638 55.803 0.087 0.000 0.797 107 Q CB 1.719 30.512 28.738 0.092 0.000 1.466 107 Q HN -0.183 nan 8.270 nan 0.000 0.436 108 R N 2.044 122.554 120.500 0.018 0.000 2.570 108 R HA 0.080 4.427 4.340 0.013 0.000 0.277 108 R C -1.919 174.381 176.300 0.000 0.000 1.039 108 R CA -0.958 55.141 56.100 -0.002 0.000 1.065 108 R CB 0.051 30.349 30.300 -0.003 0.000 0.964 108 R HN 0.314 nan 8.270 nan 0.000 0.428 109 P HA 0.041 nan 4.420 nan 0.000 0.230 109 P C -0.711 176.585 177.300 -0.008 0.000 1.791 109 P CA 0.237 63.331 63.100 -0.009 0.000 1.020 109 P CB 0.045 31.732 31.700 -0.022 0.000 1.977 110 L N 2.409 123.631 121.223 -0.001 0.000 2.326 110 L HA 0.461 4.809 4.340 0.013 0.000 0.278 110 L C 0.895 177.766 176.870 0.001 0.000 1.092 110 L CA -0.678 54.161 54.840 -0.001 0.000 0.810 110 L CB 1.439 43.499 42.059 0.001 0.000 1.153 110 L HN 0.096 nan 8.230 nan 0.000 0.439 111 V N -0.691 119.223 119.914 -0.000 0.000 3.130 111 V HA 0.589 4.717 4.120 0.013 0.000 0.310 111 V C -0.213 175.884 176.094 0.004 0.000 1.158 111 V CA -0.654 61.648 62.300 0.003 0.000 1.029 111 V CB 1.991 33.814 31.823 0.001 0.000 1.057 111 V HN 0.624 nan 8.190 nan 0.000 0.436 112 T N 4.164 118.723 114.554 0.009 0.000 2.817 112 T HA 0.698 5.056 4.350 0.013 0.000 0.293 112 T C -0.015 174.691 174.700 0.010 0.000 0.964 112 T CA 0.106 62.211 62.100 0.008 0.000 1.085 112 T CB 0.483 69.357 68.868 0.010 0.000 0.921 112 T HN 0.955 nan 8.240 nan 0.000 0.502 113 I N -0.190 120.383 120.570 0.005 0.000 2.846 113 I HA 0.783 4.961 4.170 0.013 0.000 0.307 113 I C -0.665 175.454 176.117 0.002 0.000 1.053 113 I CA -1.284 60.020 61.300 0.007 0.000 1.050 113 I CB 2.238 40.239 38.000 0.002 0.000 1.239 113 I HN 0.362 nan 8.210 nan 0.000 0.439 114 K N 5.019 125.421 120.400 0.004 0.000 2.426 114 K HA 0.708 5.035 4.320 0.013 0.000 0.254 114 K C -1.878 174.718 176.600 -0.007 0.000 0.936 114 K CA -0.666 55.619 56.287 -0.002 0.000 0.801 114 K CB 2.202 34.703 32.500 0.001 0.000 1.139 114 K HN 0.836 nan 8.250 nan 0.000 0.424 115 I N 2.680 123.240 120.570 -0.016 0.000 2.644 115 I HA 0.364 4.542 4.170 0.013 0.000 0.291 115 I C 0.238 176.335 176.117 -0.034 0.000 1.180 115 I CA 0.042 61.327 61.300 -0.025 0.000 1.040 115 I CB 1.867 39.847 38.000 -0.033 0.000 1.255 115 I HN 0.882 nan 8.210 nan 0.000 0.422 116 G N 4.582 113.361 108.800 -0.036 0.000 2.249 116 G HA2 -0.143 3.825 3.960 0.013 0.000 0.273 116 G HA3 -0.143 3.825 3.960 0.013 0.000 0.273 116 G C 1.036 175.920 174.900 -0.027 0.000 1.036 116 G CA 0.504 45.581 45.100 -0.039 0.000 0.824 116 G HN 2.090 nan 8.290 nan 0.000 0.504 117 G N -2.349 106.439 108.800 -0.019 0.000 2.189 117 G HA2 -0.224 3.744 3.960 0.013 0.000 0.267 117 G HA3 -0.224 3.744 3.960 0.013 0.000 0.267 117 G C 0.243 175.134 174.900 -0.014 0.000 0.975 117 G CA 1.280 46.371 45.100 -0.014 0.000 0.644 117 G HN 1.176 nan 8.290 nan 0.000 0.537 118 Q N -0.542 119.248 119.800 -0.018 0.000 2.345 118 Q HA 0.694 5.042 4.340 0.013 0.000 0.268 118 Q C 0.272 176.264 176.000 -0.014 0.000 1.054 118 Q CA -0.661 55.132 55.803 -0.017 0.000 0.835 118 Q CB 1.928 30.653 28.738 -0.022 0.000 1.339 118 Q HN 0.366 nan 8.270 nan 0.000 0.447 119 L N 1.632 122.849 121.223 -0.011 0.000 2.312 119 L HA 0.514 4.862 4.340 0.013 0.000 0.281 119 L C 0.133 176.997 176.870 -0.010 0.000 1.070 119 L CA -0.247 54.589 54.840 -0.008 0.000 0.805 119 L CB 0.823 42.879 42.059 -0.004 0.000 1.174 119 L HN 0.357 nan 8.230 nan 0.000 0.434 120 K N 1.896 122.291 120.400 -0.009 0.000 2.509 120 K HA 0.478 4.806 4.320 0.013 0.000 0.266 120 K C -1.336 175.260 176.600 -0.007 0.000 0.987 120 K CA -1.037 55.244 56.287 -0.010 0.000 0.868 120 K CB 2.317 34.808 32.500 -0.016 0.000 1.421 120 K HN 0.301 nan 8.250 nan 0.000 0.444 121 E N 0.855 121.051 120.200 -0.007 0.000 2.175 121 E HA 0.596 4.953 4.350 0.013 0.000 0.278 121 E C -1.093 175.502 176.600 -0.008 0.000 0.969 121 E CA -0.521 55.875 56.400 -0.005 0.000 0.796 121 E CB 1.939 31.637 29.700 -0.004 0.000 1.104 121 E HN 0.667 nan 8.360 nan 0.000 0.395 122 A N 2.514 125.330 122.820 -0.007 0.000 2.515 122 A HA 0.623 4.951 4.320 0.013 0.000 0.296 122 A C -1.467 176.111 177.584 -0.010 0.000 1.094 122 A CA -0.714 51.317 52.037 -0.010 0.000 0.718 122 A CB 1.250 20.244 19.000 -0.010 0.000 1.307 122 A HN 0.428 nan 8.150 nan 0.000 0.408 123 L N 1.282 122.497 121.223 -0.013 0.000 2.272 123 L HA 0.519 4.867 4.340 0.013 0.000 0.289 123 L C -0.737 176.122 176.870 -0.019 0.000 1.032 123 L CA -0.293 54.538 54.840 -0.016 0.000 0.810 123 L CB 0.825 42.873 42.059 -0.019 0.000 1.205 123 L HN 0.595 nan 8.230 nan 0.000 0.422 124 L N 5.098 126.308 121.223 -0.021 0.000 2.485 124 L HA 0.210 4.558 4.340 0.013 0.000 0.279 124 L C -0.317 176.537 176.870 -0.027 0.000 1.124 124 L CA 0.123 54.948 54.840 -0.024 0.000 0.888 124 L CB 0.055 42.097 42.059 -0.028 0.000 1.217 124 L HN 0.589 nan 8.230 nan 0.000 0.464 125 D N 2.261 122.646 120.400 -0.026 0.000 2.464 125 D HA 0.102 4.750 4.640 0.013 0.000 0.243 125 D C 1.244 177.528 176.300 -0.027 0.000 1.104 125 D CA -0.289 53.693 54.000 -0.029 0.000 0.883 125 D CB 1.511 42.293 40.800 -0.029 0.000 1.050 125 D HN 0.582 nan 8.370 nan 0.000 0.524 126 T N -0.314 114.222 114.554 -0.029 0.000 3.007 126 T HA -0.015 4.343 4.350 0.013 0.000 0.270 126 T C 1.729 176.414 174.700 -0.024 0.000 1.107 126 T CA 0.744 62.829 62.100 -0.024 0.000 1.118 126 T CB 0.095 68.950 68.868 -0.022 0.000 0.889 126 T HN 0.295 nan 8.240 nan 0.000 0.506 127 G N 0.821 109.602 108.800 -0.032 0.000 2.712 127 G HA2 0.458 4.426 3.960 0.013 0.000 0.212 127 G HA3 0.458 4.426 3.960 0.013 0.000 0.212 127 G C 0.526 175.406 174.900 -0.034 0.000 1.142 127 G CA 0.063 45.143 45.100 -0.034 0.000 0.789 127 G HN 0.822 nan 8.290 nan 0.000 0.535 128 A N 0.463 123.265 122.820 -0.031 0.000 2.274 128 A HA 0.527 4.854 4.320 0.013 0.000 0.309 128 A C 0.654 178.227 177.584 -0.020 0.000 1.226 128 A CA -0.410 51.609 52.037 -0.030 0.000 0.853 128 A CB 0.790 19.773 19.000 -0.029 0.000 1.146 128 A HN 0.039 nan 8.150 nan 0.000 0.518 129 D N 0.848 121.237 120.400 -0.018 0.000 2.117 129 D HA -0.041 4.607 4.640 0.013 0.000 0.198 129 D C 0.218 176.517 176.300 -0.001 0.000 0.982 129 D CA 1.610 55.606 54.000 -0.007 0.000 0.828 129 D CB 0.230 41.028 40.800 -0.004 0.000 0.967 129 D HN 0.655 nan 8.370 nan 0.000 0.464 130 D N -0.958 119.441 120.400 -0.002 0.000 2.525 130 D HA 0.297 4.945 4.640 0.013 0.000 0.249 130 D C -0.422 175.880 176.300 0.003 0.000 1.072 130 D CA -0.330 53.675 54.000 0.007 0.000 1.067 130 D CB 1.290 42.100 40.800 0.015 0.000 1.282 130 D HN -0.249 nan 8.370 nan 0.000 0.587 131 T N 0.522 115.083 114.554 0.012 0.000 2.770 131 T HA 0.418 4.776 4.350 0.013 0.000 0.283 131 T C -0.681 174.027 174.700 0.013 0.000 0.988 131 T CA -0.511 61.594 62.100 0.009 0.000 0.957 131 T CB 1.097 69.974 68.868 0.014 0.000 0.930 131 T HN 0.106 nan 8.240 nan 0.000 0.443 132 V N 6.399 126.314 119.914 0.003 0.000 2.531 132 V HA 0.674 4.802 4.120 0.013 0.000 0.301 132 V C -1.191 174.899 176.094 -0.007 0.000 1.034 132 V CA -0.760 61.541 62.300 0.002 0.000 0.865 132 V CB 1.208 33.029 31.823 -0.004 0.000 0.995 132 V HN 0.769 nan 8.190 nan 0.000 0.424 133 L N 4.600 125.818 121.223 -0.008 0.000 2.319 133 L HA 0.638 4.986 4.340 0.013 0.000 0.267 133 L C 0.259 177.114 176.870 -0.025 0.000 1.011 133 L CA -0.872 53.956 54.840 -0.019 0.000 0.818 133 L CB 2.062 44.106 42.059 -0.025 0.000 1.316 133 L HN 0.587 nan 8.230 nan 0.000 0.432 134 E N 0.403 120.586 120.200 -0.028 0.000 2.425 134 E HA -0.008 4.350 4.350 0.013 0.000 0.258 134 E C -0.431 176.144 176.600 -0.040 0.000 1.151 134 E CA -0.283 56.099 56.400 -0.031 0.000 0.958 134 E CB 0.441 30.125 29.700 -0.027 0.000 0.968 134 E HN 0.338 nan 8.360 nan 0.000 0.451 135 E N 2.174 122.348 120.200 -0.042 0.000 2.765 135 E HA -0.066 4.292 4.350 0.013 0.000 0.256 135 E C -0.681 175.884 176.600 -0.057 0.000 0.935 135 E CA 0.944 57.312 56.400 -0.053 0.000 0.954 135 E CB 0.030 29.703 29.700 -0.046 0.000 0.908 135 E HN 0.454 nan 8.360 nan 0.000 0.500 136 M N 0.911 120.465 119.600 -0.075 0.000 2.949 136 M HA 0.468 4.956 4.480 0.013 0.000 0.270 136 M C -1.187 175.043 176.300 -0.116 0.000 1.221 136 M CA -0.910 54.339 55.300 -0.085 0.000 0.818 136 M CB 1.440 33.985 32.600 -0.091 0.000 1.635 136 M HN 0.135 nan 8.290 nan 0.000 0.492 137 S N 1.154 116.784 115.700 -0.117 0.000 2.525 137 S HA 0.871 5.349 4.470 0.013 0.000 0.290 137 S C -0.868 173.598 174.600 -0.222 0.000 1.152 137 S CA -0.732 57.388 58.200 -0.133 0.000 1.072 137 S CB 1.172 64.331 63.200 -0.068 0.000 1.027 137 S HN 0.518 nan 8.310 nan 0.000 0.500 138 L N 3.343 124.360 121.223 -0.344 0.000 2.434 138 L HA 0.561 4.909 4.340 0.013 0.000 0.260 138 L C -2.190 174.552 176.870 -0.212 0.000 0.983 138 L CA -2.011 52.554 54.840 -0.458 0.000 0.820 138 L CB 2.422 43.830 42.059 -1.085 0.000 1.361 138 L HN 0.456 nan 8.230 nan 0.000 0.410 139 P HA 0.407 nan 4.420 nan 0.000 0.274 139 P C 0.017 177.439 177.300 0.202 0.000 1.246 139 P CA 0.262 63.401 63.100 0.066 0.000 0.795 139 P CB 1.237 32.959 31.700 0.036 0.000 1.006 140 G N 1.031 109.946 108.800 0.191 0.000 2.725 140 G HA2 -0.158 3.810 3.960 0.013 0.000 0.220 140 G HA3 -0.158 3.810 3.960 0.013 0.000 0.220 140 G C -0.790 174.261 174.900 0.251 0.000 1.357 140 G CA -0.715 44.505 45.100 0.200 0.000 0.866 140 G HN 0.758 nan 8.290 nan 0.000 0.548 141 R N -0.162 120.424 120.500 0.143 0.000 2.536 141 R HA 0.606 4.954 4.340 0.013 0.000 0.279 141 R C 0.341 176.632 176.300 -0.015 0.000 1.001 141 R CA -0.229 55.894 56.100 0.039 0.000 1.027 141 R CB 1.136 31.394 30.300 -0.069 0.000 1.096 141 R HN 0.726 nan 8.270 nan 0.000 0.502 142 W N 0.898 122.035 121.300 -0.271 0.000 2.799 142 W HA 0.575 5.239 4.660 0.006 0.000 0.349 142 W C -1.010 175.354 176.519 -0.259 0.000 1.100 142 W CA -1.007 56.045 57.345 -0.489 0.000 1.174 142 W CB 0.632 29.528 29.460 -0.940 0.000 1.427 142 W HN 0.133 nan 8.180 nan 0.000 0.547 143 K N 2.067 122.472 120.400 0.009 0.000 2.267 143 K HA 0.499 4.827 4.320 0.013 0.000 0.246 143 K C -2.408 174.311 176.600 0.198 0.000 0.954 143 K CA -2.056 54.205 56.287 -0.043 0.000 0.824 143 K CB 2.163 34.645 32.500 -0.030 0.000 1.167 143 K HN 0.197 nan 8.250 nan 0.000 0.431 144 P HA 0.303 nan 4.420 nan 0.000 0.282 144 P C -1.016 176.367 177.300 0.138 0.000 1.249 144 P CA -0.370 62.866 63.100 0.228 0.000 0.806 144 P CB 1.263 33.045 31.700 0.136 0.000 0.984 145 K N 1.927 122.411 120.400 0.139 0.000 2.562 145 K HA 0.510 4.838 4.320 0.013 0.000 0.267 145 K C -1.233 175.434 176.600 0.112 0.000 0.938 145 K CA -0.665 55.685 56.287 0.104 0.000 0.840 145 K CB 1.632 34.187 32.500 0.091 0.000 1.390 145 K HN 0.319 nan 8.250 nan 0.000 0.428 146 M N 5.536 125.214 119.600 0.129 0.000 2.181 146 M HA 0.418 4.906 4.480 0.013 0.000 0.323 146 M C -0.611 175.852 176.300 0.272 0.000 1.004 146 M CA -0.720 54.700 55.300 0.200 0.000 0.941 146 M CB 1.014 33.717 32.600 0.172 0.000 1.579 146 M HN 0.602 nan 8.290 nan 0.000 0.427 147 I N 0.116 120.817 120.570 0.218 0.000 2.474 147 I HA 0.915 5.093 4.170 0.013 0.000 0.294 147 I C 0.049 176.020 176.117 -0.243 0.000 1.005 147 I CA -0.797 60.534 61.300 0.052 0.000 1.113 147 I CB 2.069 40.066 38.000 -0.005 0.000 1.289 147 I HN 0.638 nan 8.210 nan 0.000 0.436 148 G N 3.090 111.453 108.800 -0.728 0.000 2.379 148 G HA2 0.720 4.688 3.960 0.013 0.000 0.327 148 G HA3 0.720 4.688 3.960 0.013 0.000 0.327 148 G C -0.480 174.045 174.900 -0.625 0.000 1.145 148 G CA -0.588 43.655 45.100 -1.428 0.000 0.905 148 G HN 1.052 nan 8.290 nan 0.000 0.466 149 G N 0.179 108.707 108.800 -0.453 0.000 3.222 149 G HA2 0.441 4.409 3.960 0.013 0.000 0.263 149 G HA3 0.441 4.409 3.960 0.013 0.000 0.263 149 G C 0.885 175.683 174.900 -0.169 0.000 1.312 149 G CA -0.641 44.317 45.100 -0.236 0.000 0.934 149 G HN 0.360 nan 8.290 nan 0.000 0.577 150 I N 0.948 121.456 120.570 -0.103 0.000 2.194 150 I HA -0.123 4.055 4.170 0.013 0.000 0.246 150 I C 2.668 178.757 176.117 -0.046 0.000 1.093 150 I CA 2.172 63.432 61.300 -0.065 0.000 1.355 150 I CB -1.257 36.714 38.000 -0.048 0.000 1.046 150 I HN 0.549 nan 8.210 nan 0.000 0.413 151 G N -0.896 107.878 108.800 -0.043 0.000 3.042 151 G HA2 0.439 4.407 3.960 0.013 0.000 0.212 151 G HA3 0.439 4.407 3.960 0.013 0.000 0.212 151 G C 0.795 175.701 174.900 0.009 0.000 1.166 151 G CA 0.657 45.749 45.100 -0.014 0.000 0.767 151 G HN 0.708 nan 8.290 nan 0.000 0.546 152 G N -0.834 107.959 108.800 -0.012 0.000 2.250 152 G HA2 0.200 4.168 3.960 0.013 0.000 0.252 152 G HA3 0.200 4.168 3.960 0.013 0.000 0.252 152 G C -1.247 173.655 174.900 0.004 0.000 1.325 152 G CA -1.011 44.142 45.100 0.088 0.000 1.091 152 G HN 0.138 nan 8.290 nan 0.000 0.476 153 F N 0.759 120.710 119.950 0.002 0.000 2.523 153 F HA 0.865 5.398 4.527 0.010 0.000 0.329 153 F C 0.849 176.651 175.800 0.003 0.000 1.061 153 F CA -0.558 57.444 58.000 0.003 0.000 0.967 153 F CB 1.952 40.956 39.000 0.006 0.000 1.218 153 F HN 0.652 nan 8.300 nan 0.000 0.480 154 I N -0.629 120.054 120.570 0.190 0.000 2.802 154 I HA 0.639 4.817 4.170 0.013 0.000 0.298 154 I C -1.287 174.895 176.117 0.109 0.000 1.176 154 I CA -1.300 60.064 61.300 0.108 0.000 1.025 154 I CB 2.206 40.233 38.000 0.045 0.000 1.243 154 I HN 0.326 nan 8.210 nan 0.000 0.424 155 K N 4.080 124.526 120.400 0.076 0.000 2.205 155 K HA 0.689 5.017 4.320 0.013 0.000 0.279 155 K C -0.775 175.843 176.600 0.030 0.000 1.027 155 K CA -0.326 56.002 56.287 0.068 0.000 0.932 155 K CB 1.318 33.855 32.500 0.062 0.000 1.032 155 K HN 0.670 nan 8.250 nan 0.000 0.466 156 V N 0.992 120.925 119.914 0.032 0.000 3.160 156 V HA 0.707 4.835 4.120 0.013 0.000 0.310 156 V C -1.042 175.020 176.094 -0.053 0.000 1.181 156 V CA -1.202 61.085 62.300 -0.021 0.000 1.047 156 V CB 2.003 33.830 31.823 0.008 0.000 1.068 156 V HN 0.648 nan 8.190 nan 0.000 0.441 157 R N 1.797 122.192 120.500 -0.174 0.000 2.294 157 R HA 0.501 4.849 4.340 0.013 0.000 0.319 157 R C -0.732 175.533 176.300 -0.059 0.000 0.984 157 R CA -0.351 55.565 56.100 -0.306 0.000 0.861 157 R CB 1.570 31.338 30.300 -0.887 0.000 1.104 157 R HN 0.973 nan 8.270 nan 0.000 0.451 158 Q N 3.089 122.910 119.800 0.035 0.000 2.340 158 Q HA 0.286 4.634 4.340 0.013 0.000 0.259 158 Q C -1.368 174.588 176.000 -0.073 0.000 0.964 158 Q CA -0.499 55.327 55.803 0.039 0.000 0.900 158 Q CB 0.792 29.574 28.738 0.074 0.000 1.228 158 Q HN 0.476 nan 8.270 nan 0.000 0.449 159 Y N 2.097 122.466 120.300 0.114 0.000 2.377 159 Y HA 0.354 4.910 4.550 0.010 0.000 0.339 159 Y C -0.125 175.817 175.900 0.071 0.000 1.011 159 Y CA -0.730 57.434 58.100 0.107 0.000 1.093 159 Y CB 1.563 40.070 38.460 0.078 0.000 1.201 159 Y HN 0.563 nan 8.280 nan 0.000 0.455 160 D N 1.475 121.989 120.400 0.190 0.000 2.272 160 D HA 0.174 4.822 4.640 0.013 0.000 0.247 160 D C -0.330 176.035 176.300 0.108 0.000 0.990 160 D CA -0.562 53.511 54.000 0.121 0.000 0.931 160 D CB 1.624 42.471 40.800 0.078 0.000 1.195 160 D HN 0.616 nan 8.370 nan 0.000 0.477 161 Q N 0.044 119.890 119.800 0.077 0.000 2.453 161 Q HA -0.170 4.178 4.340 0.013 0.000 0.294 161 Q C -0.818 175.218 176.000 0.059 0.000 1.295 161 Q CA 0.298 56.137 55.803 0.060 0.000 0.853 161 Q CB -0.585 28.184 28.738 0.052 0.000 1.193 161 Q HN 0.342 nan 8.270 nan 0.000 0.461 162 I N 1.460 122.068 120.570 0.062 0.000 2.342 162 I HA 0.282 4.460 4.170 0.013 0.000 0.291 162 I C -1.941 174.191 176.117 0.025 0.000 1.010 162 I CA -2.191 59.134 61.300 0.042 0.000 1.308 162 I CB 0.747 38.770 38.000 0.038 0.000 1.400 162 I HN 0.004 nan 8.210 nan 0.000 0.488 163 P HA 0.357 nan 4.420 nan 0.000 0.271 163 P C -0.507 176.797 177.300 0.007 0.000 1.220 163 P CA -0.000 63.107 63.100 0.012 0.000 0.768 163 P CB 0.916 32.621 31.700 0.008 0.000 0.848 164 I N 1.208 121.786 120.570 0.012 0.000 2.644 164 I HA 0.301 4.479 4.170 0.013 0.000 0.291 164 I C -0.983 175.147 176.117 0.020 0.000 1.180 164 I CA -0.778 60.528 61.300 0.011 0.000 1.040 164 I CB 1.979 39.984 38.000 0.009 0.000 1.255 164 I HN 0.186 nan 8.210 nan 0.000 0.422 165 E N 7.188 127.399 120.200 0.019 0.000 2.191 165 E HA 0.580 4.938 4.350 0.013 0.000 0.278 165 E C -1.290 175.332 176.600 0.037 0.000 0.972 165 E CA -0.689 55.731 56.400 0.033 0.000 0.804 165 E CB 1.687 31.401 29.700 0.024 0.000 1.110 165 E HN 0.489 nan 8.360 nan 0.000 0.394 166 I N 3.758 124.365 120.570 0.061 0.000 2.448 166 I HA 0.160 4.338 4.170 0.013 0.000 0.281 166 I C -0.293 175.870 176.117 0.077 0.000 1.027 166 I CA -0.767 60.561 61.300 0.047 0.000 1.111 166 I CB 1.349 39.363 38.000 0.024 0.000 1.236 166 I HN 0.729 nan 8.210 nan 0.000 0.452 167 C N 5.013 124.350 119.300 0.062 0.000 4.356 167 C HA -0.174 4.294 4.460 0.013 0.000 0.296 167 C C 1.663 176.749 174.990 0.160 0.000 1.424 167 C CA 0.833 59.902 59.018 0.085 0.000 2.000 167 C CB -2.349 25.425 27.740 0.058 0.000 1.262 167 C HN 1.303 nan 8.230 nan 0.000 0.789 168 G N -1.584 107.284 108.800 0.113 0.000 2.253 168 G HA2 -0.251 3.717 3.960 0.013 0.000 0.251 168 G HA3 -0.251 3.717 3.960 0.013 0.000 0.251 168 G C -0.247 174.684 174.900 0.051 0.000 0.998 168 G CA 0.605 45.749 45.100 0.074 0.000 0.621 168 G HN 0.820 nan 8.290 nan 0.000 0.524 169 H N 1.625 120.697 119.070 0.003 0.000 2.742 169 H HA 0.535 5.099 4.556 0.013 0.000 0.302 169 H C 0.626 175.956 175.328 0.003 0.000 1.069 169 H CA 0.093 56.143 56.048 0.003 0.000 1.446 169 H CB 0.760 30.524 29.762 0.004 0.000 1.462 169 H HN 0.285 nan 8.280 nan 0.000 0.499 170 K N 2.269 122.706 120.400 0.062 0.000 2.322 170 K HA 0.592 4.920 4.320 0.013 0.000 0.283 170 K C -0.384 176.248 176.600 0.054 0.000 1.042 170 K CA -0.353 55.959 56.287 0.042 0.000 0.958 170 K CB 1.025 33.531 32.500 0.011 0.000 0.984 170 K HN 0.648 nan 8.250 nan 0.000 0.473 171 A N 3.352 126.198 122.820 0.043 0.000 2.556 171 A HA 0.743 5.071 4.320 0.013 0.000 0.294 171 A C -1.118 176.484 177.584 0.029 0.000 1.091 171 A CA -0.833 51.227 52.037 0.038 0.000 0.704 171 A CB 1.118 20.142 19.000 0.040 0.000 1.300 171 A HN 0.677 nan 8.150 nan 0.000 0.406 172 I N 1.310 121.897 120.570 0.029 0.000 2.531 172 I HA 0.585 4.763 4.170 0.013 0.000 0.283 172 I C 0.325 176.462 176.117 0.032 0.000 1.083 172 I CA -0.100 61.217 61.300 0.028 0.000 1.071 172 I CB 1.797 39.812 38.000 0.026 0.000 1.210 172 I HN 0.949 nan 8.210 nan 0.000 0.450 173 G N 3.056 111.878 108.800 0.037 0.000 2.634 173 G HA2 0.416 4.384 3.960 0.013 0.000 0.309 173 G HA3 0.416 4.384 3.960 0.013 0.000 0.309 173 G C -1.117 173.816 174.900 0.056 0.000 1.299 173 G CA -0.410 44.715 45.100 0.042 0.000 0.798 173 G HN 0.221 nan 8.290 nan 0.000 0.490 174 T N 0.558 115.147 114.554 0.058 0.000 2.834 174 T HA 0.462 4.820 4.350 0.013 0.000 0.298 174 T C -0.206 174.541 174.700 0.077 0.000 0.966 174 T CA 0.173 62.319 62.100 0.077 0.000 1.141 174 T CB 1.018 69.925 68.868 0.066 0.000 0.905 174 T HN 0.441 nan 8.240 nan 0.000 0.535 175 V N 5.532 125.512 119.914 0.110 0.000 2.487 175 V HA 0.437 4.565 4.120 0.013 0.000 0.298 175 V C -0.096 176.086 176.094 0.147 0.000 1.028 175 V CA -0.892 61.465 62.300 0.095 0.000 0.860 175 V CB 1.639 33.499 31.823 0.061 0.000 0.991 175 V HN 0.721 nan 8.190 nan 0.000 0.427 176 L N 4.916 126.197 121.223 0.097 0.000 2.343 176 L HA 0.743 5.090 4.340 0.013 0.000 0.275 176 L C -0.709 176.203 176.870 0.071 0.000 1.056 176 L CA -0.826 54.072 54.840 0.096 0.000 0.804 176 L CB 1.867 43.959 42.059 0.054 0.000 1.203 176 L HN 0.332 nan 8.230 nan 0.000 0.440 177 V N 1.423 121.378 119.914 0.067 0.000 2.577 177 V HA 0.920 5.048 4.120 0.013 0.000 0.303 177 V C 0.212 176.281 176.094 -0.042 0.000 1.042 177 V CA -0.276 62.031 62.300 0.011 0.000 0.872 177 V CB 1.396 33.234 31.823 0.024 0.000 0.998 177 V HN 1.018 nan 8.190 nan 0.000 0.423 178 G N 4.646 113.421 108.800 -0.042 0.000 2.427 178 G HA2 0.491 4.459 3.960 0.013 0.000 0.306 178 G HA3 0.491 4.459 3.960 0.013 0.000 0.306 178 G C -3.054 171.826 174.900 -0.034 0.000 1.280 178 G CA -0.499 44.572 45.100 -0.050 0.000 0.837 178 G HN 0.399 nan 8.290 nan 0.000 0.482 179 P HA 0.164 nan 4.420 nan 0.000 0.232 179 P C 0.276 177.567 177.300 -0.015 0.000 1.738 179 P CA 0.367 63.456 63.100 -0.018 0.000 0.948 179 P CB -0.293 31.401 31.700 -0.012 0.000 1.943 180 T N 1.964 116.507 114.554 -0.019 0.000 2.910 180 T HA 0.224 4.582 4.350 0.013 0.000 0.293 180 T C -0.815 173.874 174.700 -0.019 0.000 1.015 180 T CA -1.762 60.326 62.100 -0.019 0.000 1.094 180 T CB 0.583 69.438 68.868 -0.021 0.000 0.968 180 T HN 0.088 nan 8.240 nan 0.000 0.521 181 P HA 0.084 nan 4.420 nan 0.000 0.222 181 P C 0.446 177.736 177.300 -0.017 0.000 1.147 181 P CA 0.740 63.829 63.100 -0.017 0.000 0.790 181 P CB 0.272 31.961 31.700 -0.018 0.000 0.780 182 T N -0.733 113.809 114.554 -0.019 0.000 2.840 182 T HA 0.234 4.591 4.350 0.013 0.000 0.317 182 T C -1.259 173.430 174.700 -0.019 0.000 1.401 182 T CA -0.759 61.330 62.100 -0.018 0.000 1.028 182 T CB 0.721 69.579 68.868 -0.017 0.000 1.317 182 T HN -0.253 nan 8.240 nan 0.000 0.495 183 N N 1.834 120.524 118.700 -0.017 0.000 2.468 183 N HA 0.358 5.106 4.740 0.013 0.000 0.265 183 N C -0.225 175.275 175.510 -0.016 0.000 1.199 183 N CA 0.030 53.070 53.050 -0.017 0.000 0.928 183 N CB 0.983 39.460 38.487 -0.016 0.000 1.059 183 N HN 0.582 nan 8.380 nan 0.000 0.467 184 V N 0.557 120.461 119.914 -0.016 0.000 2.588 184 V HA 0.592 4.720 4.120 0.013 0.000 0.304 184 V C -0.114 175.972 176.094 -0.013 0.000 1.042 184 V CA -0.969 61.321 62.300 -0.017 0.000 0.877 184 V CB 1.434 33.244 31.823 -0.022 0.000 0.996 184 V HN 0.394 nan 8.190 nan 0.000 0.425 185 I N 5.233 125.795 120.570 -0.013 0.000 2.307 185 I HA 0.622 4.800 4.170 0.013 0.000 0.289 185 I C 1.151 177.261 176.117 -0.012 0.000 1.021 185 I CA 0.013 61.307 61.300 -0.010 0.000 1.224 185 I CB 1.137 39.130 38.000 -0.011 0.000 1.376 185 I HN 0.918 nan 8.210 nan 0.000 0.470 186 G N 4.847 113.643 108.800 -0.008 0.000 2.543 186 G HA2 0.285 4.253 3.960 0.013 0.000 0.290 186 G HA3 0.285 4.253 3.960 0.013 0.000 0.290 186 G C 0.758 175.654 174.900 -0.006 0.000 1.310 186 G CA -0.548 44.547 45.100 -0.009 0.000 1.025 186 G HN 0.618 nan 8.290 nan 0.000 0.502 187 R N 0.168 120.664 120.500 -0.006 0.000 2.159 187 R HA -0.141 4.207 4.340 0.013 0.000 0.237 187 R C 2.389 178.691 176.300 0.002 0.000 1.131 187 R CA 1.404 57.502 56.100 -0.003 0.000 0.982 187 R CB -0.182 30.117 30.300 -0.002 0.000 0.868 187 R HN 0.719 nan 8.270 nan 0.000 0.453 188 N N 1.218 119.922 118.700 0.006 0.000 2.205 188 N HA -0.197 4.551 4.740 0.013 0.000 0.186 188 N C 1.559 177.077 175.510 0.013 0.000 1.015 188 N CA 1.471 54.528 53.050 0.012 0.000 0.862 188 N CB -0.237 38.261 38.487 0.018 0.000 0.986 188 N HN 0.301 nan 8.380 nan 0.000 0.429 189 L N -0.101 121.127 121.223 0.010 0.000 2.357 189 L HA 0.206 4.554 4.340 0.013 0.000 0.211 189 L C 2.484 179.355 176.870 0.002 0.000 1.075 189 L CA 0.017 54.863 54.840 0.010 0.000 0.830 189 L CB -0.154 41.912 42.059 0.011 0.000 0.996 189 L HN -0.002 nan 8.230 nan 0.000 0.467 190 L N 0.187 121.407 121.223 -0.006 0.000 2.079 190 L HA -0.190 4.158 4.340 0.013 0.000 0.210 190 L C 2.775 179.636 176.870 -0.014 0.000 1.081 190 L CA 1.954 56.783 54.840 -0.018 0.000 0.752 190 L CB -1.013 41.035 42.059 -0.019 0.000 0.896 190 L HN 0.453 nan 8.230 nan 0.000 0.433 191 T N -3.646 110.905 114.554 -0.003 0.000 2.867 191 T HA -0.196 4.162 4.350 0.013 0.000 0.268 191 T C 1.774 176.479 174.700 0.008 0.000 1.057 191 T CA 0.778 62.879 62.100 0.001 0.000 1.136 191 T CB -0.241 68.631 68.868 0.006 0.000 0.874 191 T HN 0.354 nan 8.240 nan 0.000 0.466 192 Q N 0.959 120.766 119.800 0.013 0.000 2.170 192 Q HA 0.028 4.376 4.340 0.013 0.000 0.203 192 Q C 2.308 178.330 176.000 0.037 0.000 0.976 192 Q CA 1.439 57.257 55.803 0.025 0.000 0.858 192 Q CB -0.443 28.312 28.738 0.028 0.000 0.907 192 Q HN 0.846 nan 8.270 nan 0.000 0.433 193 I N -4.027 116.555 120.570 0.021 0.000 3.812 193 I HA 0.338 4.516 4.170 0.013 0.000 0.320 193 I C 0.781 176.889 176.117 -0.015 0.000 1.276 193 I CA 0.469 61.782 61.300 0.021 0.000 1.164 193 I CB -0.091 37.867 38.000 -0.071 0.000 1.009 193 I HN 0.123 nan 8.210 nan 0.000 0.431 194 G N 1.576 110.374 108.800 -0.003 0.000 2.198 194 G HA2 -0.300 3.668 3.960 0.013 0.000 0.257 194 G HA3 -0.300 3.668 3.960 0.013 0.000 0.257 194 G C 0.152 175.034 174.900 -0.031 0.000 1.042 194 G CA 0.119 45.216 45.100 -0.005 0.000 0.791 194 G HN 0.606 nan 8.290 nan 0.000 0.502 195 C N 1.451 120.725 119.300 -0.043 0.000 2.536 195 C HA 0.889 5.357 4.460 0.013 0.000 0.396 195 C C 1.096 176.073 174.990 -0.022 0.000 1.279 195 C CA 0.830 59.820 59.018 -0.046 0.000 2.148 195 C CB 0.161 27.868 27.740 -0.055 0.000 2.584 195 C HN 1.222 nan 8.230 nan 0.000 0.579 196 T N 4.171 118.715 114.554 -0.015 0.000 2.864 196 T HA 0.590 4.948 4.350 0.013 0.000 0.299 196 T C -0.999 173.708 174.700 0.011 0.000 1.166 196 T CA -0.795 61.304 62.100 -0.001 0.000 1.007 196 T CB 0.867 69.734 68.868 -0.003 0.000 1.219 196 T HN 0.624 nan 8.240 nan 0.000 0.506 197 L N 1.808 123.051 121.223 0.034 0.000 2.322 197 L HA 0.611 4.959 4.340 0.013 0.000 0.279 197 L C -0.070 176.859 176.870 0.099 0.000 1.036 197 L CA -0.923 53.962 54.840 0.074 0.000 0.807 197 L CB 1.202 43.324 42.059 0.105 0.000 1.226 197 L HN 0.698 nan 8.230 nan 0.000 0.433 198 N N 3.266 122.047 118.700 0.135 0.000 2.287 198 N HA 0.642 5.390 4.740 0.013 0.000 0.289 198 N C -1.304 174.342 175.510 0.225 0.000 1.066 198 N CA -0.323 52.780 53.050 0.088 0.000 0.841 198 N CB 2.917 41.418 38.487 0.023 0.000 1.599 198 N HN 0.420 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.535 4.527 0.013 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574