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 1b6j_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.302 177.300 0.003 0.000 1.155 101 P CA 0.000 63.111 63.100 0.018 0.000 0.800 101 P CB 0.000 31.713 31.700 0.021 0.000 0.726 102 Q N 0.882 120.688 119.800 0.011 0.000 2.333 102 Q HA 0.653 4.993 4.340 -0.001 0.000 0.265 102 Q C -1.073 174.934 176.000 0.011 0.000 0.989 102 Q CA -0.673 55.135 55.803 0.008 0.000 0.842 102 Q CB 1.093 29.840 28.738 0.015 0.000 1.262 102 Q HN 0.401 nan 8.270 nan 0.000 0.451 103 I N 4.019 124.589 120.570 0.000 0.000 2.362 103 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 103 I C 0.482 176.592 176.117 -0.012 0.000 0.994 103 I CA -0.724 60.578 61.300 0.003 0.000 1.158 103 I CB 1.706 39.702 38.000 -0.006 0.000 1.315 103 I HN 0.680 nan 8.210 nan 0.000 0.451 104 T N 3.611 118.168 114.554 0.004 0.000 2.849 104 T HA 0.463 4.813 4.350 -0.001 0.000 0.284 104 T C 0.481 175.123 174.700 -0.097 0.000 1.004 104 T CA -0.644 61.419 62.100 -0.063 0.000 1.021 104 T CB 1.386 70.257 68.868 0.005 0.000 1.013 104 T HN 0.472 nan 8.240 nan 0.000 0.527 105 L N 0.005 121.075 121.223 -0.254 0.000 2.872 105 L HA 0.319 4.658 4.340 -0.001 0.000 0.245 105 L C 1.195 177.979 176.870 -0.144 0.000 1.211 105 L CA -0.561 54.166 54.840 -0.187 0.000 1.013 105 L CB -0.357 41.580 42.059 -0.203 0.000 1.326 105 L HN 0.771 nan 8.230 nan 0.000 0.525 106 W N 0.566 121.859 121.300 -0.011 0.000 2.363 106 W HA -0.106 4.552 4.660 -0.003 0.000 0.296 106 W C 1.117 177.629 176.519 -0.012 0.000 1.212 106 W CA 0.143 57.481 57.345 -0.011 0.000 1.260 106 W CB 0.080 29.535 29.460 -0.008 0.000 1.131 106 W HN 0.198 nan 8.180 nan 0.000 0.530 107 Q N -0.994 118.933 119.800 0.212 0.000 2.416 107 Q HA 0.368 4.707 4.340 -0.001 0.000 0.279 107 Q C -0.336 175.698 176.000 0.058 0.000 1.101 107 Q CA -0.938 54.934 55.803 0.115 0.000 0.830 107 Q CB 1.078 29.876 28.738 0.101 0.000 1.402 107 Q HN -0.126 nan 8.270 nan 0.000 0.445 108 R N 2.153 122.674 120.500 0.036 0.000 2.538 108 R HA 0.088 4.428 4.340 -0.001 0.000 0.282 108 R C -1.872 174.435 176.300 0.012 0.000 1.009 108 R CA -0.931 55.178 56.100 0.014 0.000 1.063 108 R CB -0.061 30.244 30.300 0.009 0.000 0.945 108 R HN 0.375 nan 8.270 nan 0.000 0.414 109 P HA 0.022 nan 4.420 nan 0.000 0.249 109 P C -0.747 176.552 177.300 -0.002 0.000 1.737 109 P CA 0.311 63.411 63.100 -0.001 0.000 1.128 109 P CB 0.110 31.802 31.700 -0.014 0.000 1.942 110 L N 3.311 124.537 121.223 0.005 0.000 2.292 110 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 110 L C 0.864 177.737 176.870 0.004 0.000 1.065 110 L CA -0.748 54.094 54.840 0.003 0.000 0.806 110 L CB 1.607 43.669 42.059 0.005 0.000 1.175 110 L HN 0.130 nan 8.230 nan 0.000 0.431 111 V N -0.638 119.277 119.914 0.001 0.000 3.160 111 V HA 0.617 4.736 4.120 -0.001 0.000 0.310 111 V C -0.167 175.930 176.094 0.004 0.000 1.181 111 V CA -0.701 61.601 62.300 0.004 0.000 1.047 111 V CB 1.949 33.772 31.823 0.000 0.000 1.068 111 V HN 0.620 nan 8.190 nan 0.000 0.441 112 T N 3.715 118.274 114.554 0.009 0.000 2.856 112 T HA 0.719 5.069 4.350 -0.001 0.000 0.292 112 T C -0.026 174.680 174.700 0.010 0.000 0.980 112 T CA 0.107 62.212 62.100 0.008 0.000 1.091 112 T CB 0.571 69.445 68.868 0.010 0.000 0.936 112 T HN 0.974 nan 8.240 nan 0.000 0.503 113 I N -0.085 120.489 120.570 0.006 0.000 3.002 113 I HA 0.802 4.972 4.170 -0.001 0.000 0.310 113 I C -0.581 175.537 176.117 0.003 0.000 1.087 113 I CA -1.541 59.763 61.300 0.007 0.000 1.017 113 I CB 2.382 40.383 38.000 0.002 0.000 1.226 113 I HN 0.411 nan 8.210 nan 0.000 0.443 114 R N 4.230 124.732 120.500 0.003 0.000 2.513 114 R HA 0.765 5.105 4.340 -0.001 0.000 0.301 114 R C -1.932 174.363 176.300 -0.008 0.000 0.968 114 R CA -0.650 55.448 56.100 -0.003 0.000 0.872 114 R CB 1.943 32.244 30.300 0.001 0.000 1.177 114 R HN 0.921 nan 8.270 nan 0.000 0.444 115 I N 2.951 123.510 120.570 -0.018 0.000 2.692 115 I HA 0.380 4.550 4.170 -0.001 0.000 0.293 115 I C 0.322 176.415 176.117 -0.040 0.000 1.200 115 I CA 0.028 61.311 61.300 -0.028 0.000 1.036 115 I CB 2.062 40.041 38.000 -0.036 0.000 1.258 115 I HN 0.888 nan 8.210 nan 0.000 0.421 116 G N 4.704 113.478 108.800 -0.043 0.000 2.283 116 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.280 116 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.280 116 G C 1.061 175.941 174.900 -0.034 0.000 1.029 116 G CA 0.667 45.738 45.100 -0.048 0.000 0.840 116 G HN 2.121 nan 8.290 nan 0.000 0.505 117 G N -2.047 106.739 108.800 -0.023 0.000 2.234 117 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 117 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 117 G C 0.371 175.261 174.900 -0.016 0.000 0.987 117 G CA 1.166 46.256 45.100 -0.017 0.000 0.625 117 G HN 1.169 nan 8.290 nan 0.000 0.532 118 Q N -0.216 119.571 119.800 -0.021 0.000 2.222 118 Q HA 0.698 5.038 4.340 -0.001 0.000 0.252 118 Q C 0.059 176.050 176.000 -0.015 0.000 0.926 118 Q CA -0.612 55.179 55.803 -0.019 0.000 0.899 118 Q CB 1.792 30.515 28.738 -0.025 0.000 1.250 118 Q HN 0.338 nan 8.270 nan 0.000 0.441 119 L N 2.330 123.546 121.223 -0.011 0.000 2.289 119 L HA 0.491 4.831 4.340 -0.001 0.000 0.285 119 L C -0.221 176.643 176.870 -0.009 0.000 1.049 119 L CA -0.241 54.595 54.840 -0.007 0.000 0.804 119 L CB 0.937 42.993 42.059 -0.004 0.000 1.195 119 L HN 0.489 nan 8.230 nan 0.000 0.428 120 K N 1.977 122.372 120.400 -0.008 0.000 2.509 120 K HA 0.456 4.776 4.320 -0.001 0.000 0.266 120 K C -1.260 175.337 176.600 -0.005 0.000 0.987 120 K CA -0.991 55.290 56.287 -0.009 0.000 0.868 120 K CB 2.340 34.832 32.500 -0.014 0.000 1.421 120 K HN 0.316 nan 8.250 nan 0.000 0.444 121 E N 0.963 121.160 120.200 -0.005 0.000 2.156 121 E HA 0.540 4.889 4.350 -0.001 0.000 0.279 121 E C -1.169 175.428 176.600 -0.005 0.000 0.965 121 E CA -0.460 55.938 56.400 -0.003 0.000 0.789 121 E CB 1.876 31.575 29.700 -0.002 0.000 1.098 121 E HN 0.645 nan 8.360 nan 0.000 0.397 122 A N 2.843 125.660 122.820 -0.005 0.000 2.498 122 A HA 0.547 4.866 4.320 -0.001 0.000 0.298 122 A C -1.279 176.301 177.584 -0.007 0.000 1.075 122 A CA -0.745 51.288 52.037 -0.007 0.000 0.714 122 A CB 1.200 20.195 19.000 -0.008 0.000 1.299 122 A HN 0.440 nan 8.150 nan 0.000 0.407 123 L N 1.748 122.965 121.223 -0.010 0.000 2.281 123 L HA 0.440 4.779 4.340 -0.001 0.000 0.285 123 L C -0.546 176.316 176.870 -0.014 0.000 1.074 123 L CA -0.131 54.702 54.840 -0.011 0.000 0.817 123 L CB 0.397 42.448 42.059 -0.013 0.000 1.168 123 L HN 0.576 nan 8.230 nan 0.000 0.434 124 L N 5.090 126.303 121.223 -0.016 0.000 2.407 124 L HA 0.215 4.555 4.340 -0.001 0.000 0.282 124 L C -0.376 176.481 176.870 -0.022 0.000 1.110 124 L CA -0.023 54.805 54.840 -0.020 0.000 0.863 124 L CB 0.173 42.217 42.059 -0.025 0.000 1.207 124 L HN 0.584 nan 8.230 nan 0.000 0.454 125 D N 1.863 122.251 120.400 -0.021 0.000 2.453 125 D HA 0.115 4.755 4.640 -0.001 0.000 0.238 125 D C 1.209 177.496 176.300 -0.021 0.000 1.088 125 D CA -0.404 53.583 54.000 -0.023 0.000 0.854 125 D CB 1.522 42.308 40.800 -0.023 0.000 1.076 125 D HN 0.554 nan 8.370 nan 0.000 0.533 126 T N -0.116 114.424 114.554 -0.023 0.000 3.007 126 T HA 0.024 4.374 4.350 -0.001 0.000 0.270 126 T C 1.592 176.281 174.700 -0.019 0.000 1.107 126 T CA 0.606 62.695 62.100 -0.018 0.000 1.118 126 T CB 0.077 68.936 68.868 -0.016 0.000 0.889 126 T HN 0.311 nan 8.240 nan 0.000 0.506 127 G N 0.423 109.208 108.800 -0.025 0.000 3.141 127 G HA2 0.545 4.504 3.960 -0.001 0.000 0.218 127 G HA3 0.545 4.504 3.960 -0.001 0.000 0.218 127 G C 0.319 175.202 174.900 -0.029 0.000 1.170 127 G CA -0.022 45.061 45.100 -0.028 0.000 0.769 127 G HN 0.792 nan 8.290 nan 0.000 0.546 128 A N 0.280 123.085 122.820 -0.025 0.000 2.287 128 A HA 0.556 4.875 4.320 -0.001 0.000 0.317 128 A C 0.527 178.102 177.584 -0.016 0.000 1.220 128 A CA -0.493 51.529 52.037 -0.025 0.000 0.835 128 A CB 1.020 20.006 19.000 -0.023 0.000 1.180 128 A HN 0.019 nan 8.150 nan 0.000 0.500 129 D N 0.858 121.249 120.400 -0.016 0.000 2.144 129 D HA -0.032 4.607 4.640 -0.001 0.000 0.200 129 D C 0.035 176.336 176.300 0.001 0.000 0.978 129 D CA 1.575 55.571 54.000 -0.006 0.000 0.833 129 D CB 0.283 41.081 40.800 -0.003 0.000 0.961 129 D HN 0.641 nan 8.370 nan 0.000 0.470 130 D N -0.779 119.620 120.400 -0.001 0.000 2.414 130 D HA 0.249 4.888 4.640 -0.001 0.000 0.241 130 D C -0.393 175.910 176.300 0.005 0.000 1.008 130 D CA -0.364 53.641 54.000 0.008 0.000 1.001 130 D CB 1.455 42.264 40.800 0.015 0.000 1.277 130 D HN -0.278 nan 8.370 nan 0.000 0.538 131 T N 0.635 115.197 114.554 0.013 0.000 2.744 131 T HA 0.408 4.757 4.350 -0.001 0.000 0.291 131 T C -0.118 174.590 174.700 0.014 0.000 0.957 131 T CA -0.464 61.643 62.100 0.011 0.000 1.002 131 T CB 0.683 69.560 68.868 0.015 0.000 0.919 131 T HN 0.041 nan 8.240 nan 0.000 0.468 132 V N 5.892 125.808 119.914 0.004 0.000 2.409 132 V HA 0.508 4.628 4.120 -0.001 0.000 0.291 132 V C -0.200 175.892 176.094 -0.003 0.000 1.020 132 V CA -0.873 61.429 62.300 0.003 0.000 0.848 132 V CB 1.339 33.158 31.823 -0.006 0.000 0.990 132 V HN 0.726 nan 8.190 nan 0.000 0.430 133 L N 3.906 125.127 121.223 -0.003 0.000 2.330 133 L HA 0.606 4.945 4.340 -0.001 0.000 0.271 133 L C 0.574 177.433 176.870 -0.019 0.000 1.013 133 L CA -0.788 54.044 54.840 -0.014 0.000 0.816 133 L CB 1.952 43.998 42.059 -0.022 0.000 1.287 133 L HN 0.739 nan 8.230 nan 0.000 0.435 134 E N 0.591 120.777 120.200 -0.023 0.000 2.408 134 E HA 0.036 4.385 4.350 -0.001 0.000 0.259 134 E C -0.486 176.094 176.600 -0.033 0.000 1.110 134 E CA -0.741 55.645 56.400 -0.025 0.000 0.929 134 E CB 0.647 30.334 29.700 -0.022 0.000 0.971 134 E HN 0.364 nan 8.360 nan 0.000 0.438 135 E N 1.990 122.170 120.200 -0.034 0.000 2.900 135 E HA -0.100 4.249 4.350 -0.001 0.000 0.259 135 E C -0.610 175.962 176.600 -0.048 0.000 0.918 135 E CA 0.989 57.363 56.400 -0.043 0.000 0.960 135 E CB -0.066 29.610 29.700 -0.040 0.000 0.908 135 E HN 0.541 nan 8.360 nan 0.000 0.511 136 M N 2.113 121.675 119.600 -0.063 0.000 2.373 136 M HA 0.348 4.828 4.480 -0.001 0.000 0.290 136 M C -1.246 174.999 176.300 -0.092 0.000 1.143 136 M CA -0.588 54.669 55.300 -0.072 0.000 0.949 136 M CB 1.506 34.057 32.600 -0.082 0.000 1.756 136 M HN 0.173 nan 8.290 nan 0.000 0.494 137 N N 2.821 121.479 118.700 -0.069 0.000 2.895 137 N HA 0.414 5.153 4.740 -0.001 0.000 0.277 137 N C -1.206 174.253 175.510 -0.085 0.000 1.185 137 N CA -0.283 52.735 53.050 -0.054 0.000 1.106 137 N CB 0.361 38.840 38.487 -0.014 0.000 1.422 137 N HN 0.543 nan 8.380 nan 0.000 0.521 138 L N 3.158 124.259 121.223 -0.203 0.000 2.397 138 L HA 0.356 4.695 4.340 -0.001 0.000 0.271 138 L C -1.520 175.279 176.870 -0.118 0.000 1.148 138 L CA -1.583 53.082 54.840 -0.291 0.000 0.825 138 L CB 0.457 42.082 42.059 -0.723 0.000 1.117 138 L HN 0.321 nan 8.230 nan 0.000 0.456 139 P HA 0.435 nan 4.420 nan 0.000 0.276 139 P C -0.252 177.156 177.300 0.179 0.000 1.244 139 P CA -0.018 63.134 63.100 0.087 0.000 0.801 139 P CB 1.532 33.261 31.700 0.048 0.000 1.006 140 G N -1.490 107.460 108.800 0.251 0.000 2.459 140 G HA2 0.365 4.324 3.960 -0.001 0.000 0.685 140 G HA3 0.365 4.324 3.960 -0.001 0.000 0.685 140 G C -0.707 174.403 174.900 0.350 0.000 1.303 140 G CA -0.326 44.944 45.100 0.284 0.000 0.907 140 G HN 0.626 nan 8.290 nan 0.000 0.632 141 K N 0.354 120.861 120.400 0.179 0.000 2.237 141 K HA 0.715 5.034 4.320 -0.001 0.000 0.270 141 K C 0.422 177.026 176.600 0.006 0.000 1.015 141 K CA 0.667 56.958 56.287 0.007 0.000 0.949 141 K CB 0.575 33.042 32.500 -0.056 0.000 0.976 141 K HN 1.853 nan 8.250 nan 0.000 0.472 142 W N -1.994 119.169 121.300 -0.229 0.000 3.062 142 W HA 0.756 5.417 4.660 0.001 0.000 0.336 142 W C -0.448 175.924 176.519 -0.245 0.000 1.224 142 W CA -0.736 56.345 57.345 -0.439 0.000 1.159 142 W CB 0.533 29.407 29.460 -0.978 0.000 1.454 142 W HN 0.830 nan 8.180 nan 0.000 0.569 143 K N 2.090 122.554 120.400 0.107 0.000 2.318 143 K HA 0.685 5.005 4.320 -0.001 0.000 0.249 143 K C -2.927 173.842 176.600 0.281 0.000 0.942 143 K CA -1.675 54.645 56.287 0.056 0.000 0.808 143 K CB 1.252 33.752 32.500 -0.000 0.000 1.189 143 K HN 0.367 nan 8.250 nan 0.000 0.428 144 P HA 0.340 nan 4.420 nan 0.000 0.275 144 P C -1.055 176.324 177.300 0.132 0.000 1.227 144 P CA -0.132 63.127 63.100 0.264 0.000 0.781 144 P CB 0.975 32.809 31.700 0.224 0.000 0.906 145 K N 2.252 122.716 120.400 0.107 0.000 2.556 145 K HA 0.558 4.878 4.320 -0.001 0.000 0.274 145 K C -1.249 175.405 176.600 0.091 0.000 0.966 145 K CA -0.813 55.525 56.287 0.085 0.000 0.865 145 K CB 1.945 34.491 32.500 0.078 0.000 1.444 145 K HN 0.421 nan 8.250 nan 0.000 0.433 146 M N 4.614 124.284 119.600 0.117 0.000 2.253 146 M HA 0.459 4.939 4.480 -0.001 0.000 0.314 146 M C -0.628 175.838 176.300 0.275 0.000 1.019 146 M CA -0.888 54.526 55.300 0.189 0.000 0.932 146 M CB 1.537 34.239 32.600 0.170 0.000 1.606 146 M HN 0.504 nan 8.290 nan 0.000 0.430 147 I N -0.464 120.237 120.570 0.219 0.000 2.646 147 I HA 1.055 5.225 4.170 -0.001 0.000 0.299 147 I C -0.211 175.752 176.117 -0.257 0.000 1.036 147 I CA -0.692 60.638 61.300 0.051 0.000 1.074 147 I CB 2.125 40.120 38.000 -0.009 0.000 1.258 147 I HN 0.653 nan 8.210 nan 0.000 0.430 148 G N 1.614 109.969 108.800 -0.741 0.000 2.816 148 G HA2 0.895 4.855 3.960 -0.001 0.000 0.288 148 G HA3 0.895 4.855 3.960 -0.001 0.000 0.288 148 G C -0.728 173.835 174.900 -0.562 0.000 1.334 148 G CA -0.593 43.795 45.100 -1.185 0.000 0.978 148 G HN 1.192 nan 8.290 nan 0.000 0.493 149 G N -1.509 107.028 108.800 -0.438 0.000 2.392 149 G HA2 0.367 4.326 3.960 -0.001 0.000 0.260 149 G HA3 0.367 4.326 3.960 -0.001 0.000 0.260 149 G C -1.083 173.726 174.900 -0.152 0.000 1.226 149 G CA -0.884 44.080 45.100 -0.226 0.000 0.913 149 G HN 0.705 nan 8.290 nan 0.000 0.483 150 I N 1.972 122.486 120.570 -0.093 0.000 2.598 150 I HA 0.324 4.494 4.170 -0.001 0.000 0.284 150 I C 1.589 177.678 176.117 -0.047 0.000 1.140 150 I CA 2.068 63.334 61.300 -0.056 0.000 1.420 150 I CB 0.721 38.696 38.000 -0.041 0.000 1.387 150 I HN 1.522 nan 8.210 nan 0.000 0.553 151 G N 3.669 112.455 108.800 -0.024 0.000 2.254 151 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.225 151 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.225 151 G C 0.471 175.381 174.900 0.017 0.000 1.003 151 G CA -0.192 44.904 45.100 -0.005 0.000 0.622 151 G HN 1.500 nan 8.290 nan 0.000 0.507 152 G N -1.232 107.569 108.800 0.001 0.000 2.280 152 G HA2 0.443 4.403 3.960 -0.001 0.000 0.277 152 G HA3 0.443 4.403 3.960 -0.001 0.000 0.277 152 G C -0.738 174.167 174.900 0.007 0.000 1.288 152 G CA -0.115 45.040 45.100 0.091 0.000 1.075 152 G HN 1.041 nan 8.290 nan 0.000 0.480 153 F N 0.705 120.656 119.950 0.001 0.000 2.483 153 F HA 0.850 5.376 4.527 -0.001 0.000 0.329 153 F C 0.959 176.759 175.800 0.001 0.000 1.064 153 F CA -0.453 57.548 58.000 0.002 0.000 0.986 153 F CB 1.839 40.841 39.000 0.004 0.000 1.218 153 F HN 0.635 nan 8.300 nan 0.000 0.484 154 I N -1.260 119.414 120.570 0.174 0.000 2.865 154 I HA 0.570 4.740 4.170 -0.001 0.000 0.302 154 I C -1.470 174.707 176.117 0.100 0.000 1.140 154 I CA -1.217 60.141 61.300 0.098 0.000 1.021 154 I CB 2.383 40.405 38.000 0.038 0.000 1.233 154 I HN 0.387 nan 8.210 nan 0.000 0.427 155 K N 3.905 124.344 120.400 0.065 0.000 2.234 155 K HA 0.662 4.981 4.320 -0.001 0.000 0.282 155 K C -0.570 176.041 176.600 0.018 0.000 1.039 155 K CA -0.697 55.621 56.287 0.052 0.000 0.928 155 K CB 1.976 34.499 32.500 0.040 0.000 1.039 155 K HN 0.595 nan 8.250 nan 0.000 0.470 156 V N -0.475 119.449 119.914 0.017 0.000 3.130 156 V HA 0.566 4.686 4.120 -0.001 0.000 0.310 156 V C -0.901 175.164 176.094 -0.048 0.000 1.158 156 V CA -1.382 60.905 62.300 -0.021 0.000 1.029 156 V CB 1.960 33.787 31.823 0.006 0.000 1.057 156 V HN 0.689 nan 8.190 nan 0.000 0.436 157 R N 1.636 122.053 120.500 -0.139 0.000 2.346 157 R HA 0.504 4.843 4.340 -0.001 0.000 0.311 157 R C -0.682 175.558 176.300 -0.099 0.000 0.983 157 R CA -0.480 55.473 56.100 -0.245 0.000 0.880 157 R CB 1.897 31.697 30.300 -0.834 0.000 1.100 157 R HN 0.900 nan 8.270 nan 0.000 0.453 158 Q N 3.304 123.094 119.800 -0.016 0.000 2.303 158 Q HA 0.211 4.551 4.340 -0.001 0.000 0.257 158 Q C -1.461 174.504 176.000 -0.058 0.000 0.941 158 Q CA -0.414 55.402 55.803 0.023 0.000 0.931 158 Q CB 0.775 29.549 28.738 0.060 0.000 1.215 158 Q HN 0.526 nan 8.270 nan 0.000 0.437 159 Y N 2.414 122.783 120.300 0.115 0.000 2.364 159 Y HA 0.326 4.875 4.550 -0.002 0.000 0.340 159 Y C -0.380 175.566 175.900 0.076 0.000 0.975 159 Y CA -0.784 57.385 58.100 0.115 0.000 1.089 159 Y CB 1.668 40.179 38.460 0.085 0.000 1.192 159 Y HN 0.617 nan 8.280 nan 0.000 0.454 160 D N 2.148 122.670 120.400 0.204 0.000 2.268 160 D HA 0.199 4.839 4.640 -0.001 0.000 0.249 160 D C -0.326 176.042 176.300 0.113 0.000 1.008 160 D CA -0.305 53.771 54.000 0.127 0.000 0.939 160 D CB 1.103 41.953 40.800 0.084 0.000 1.170 160 D HN 0.426 nan 8.370 nan 0.000 0.468 161 Q N 0.089 119.937 119.800 0.079 0.000 2.451 161 Q HA -0.163 4.177 4.340 -0.001 0.000 0.305 161 Q C -0.656 175.379 176.000 0.059 0.000 1.345 161 Q CA 0.644 56.483 55.803 0.060 0.000 0.854 161 Q CB -1.103 27.666 28.738 0.052 0.000 1.162 161 Q HN 0.401 nan 8.270 nan 0.000 0.440 162 I N 1.096 121.702 120.570 0.060 0.000 2.331 162 I HA 0.275 4.445 4.170 -0.001 0.000 0.292 162 I C -1.901 174.230 176.117 0.024 0.000 0.998 162 I CA -2.436 58.887 61.300 0.038 0.000 1.267 162 I CB 1.023 39.041 38.000 0.030 0.000 1.386 162 I HN -0.147 nan 8.210 nan 0.000 0.476 163 P HA 0.210 nan 4.420 nan 0.000 0.276 163 P C -0.773 176.531 177.300 0.007 0.000 1.243 163 P CA -0.026 63.082 63.100 0.012 0.000 0.768 163 P CB 0.775 32.480 31.700 0.009 0.000 0.856 164 V N 3.464 123.385 119.914 0.013 0.000 2.577 164 V HA 0.301 4.420 4.120 -0.001 0.000 0.303 164 V C -0.055 176.052 176.094 0.021 0.000 1.042 164 V CA -0.615 61.691 62.300 0.011 0.000 0.872 164 V CB 1.981 33.810 31.823 0.011 0.000 0.998 164 V HN 0.449 nan 8.190 nan 0.000 0.423 165 E N 4.430 124.643 120.200 0.021 0.000 2.134 165 E HA 0.666 5.015 4.350 -0.001 0.000 0.278 165 E C -1.097 175.528 176.600 0.040 0.000 0.959 165 E CA -0.369 56.052 56.400 0.034 0.000 0.783 165 E CB 1.186 30.901 29.700 0.025 0.000 1.095 165 E HN 0.624 nan 8.360 nan 0.000 0.399 169 H N 1.714 120.786 119.070 0.002 0.000 2.552 169 H HA 0.316 4.872 4.556 -0.000 0.000 0.311 169 H C -0.216 175.114 175.328 0.002 0.000 1.071 169 H CA -0.227 55.823 56.048 0.003 0.000 1.307 169 H CB 1.373 31.137 29.762 0.003 0.000 1.416 169 H HN 0.064 nan 8.280 nan 0.000 0.464 170 K N 1.844 122.287 120.400 0.071 0.000 2.237 170 K HA 0.556 4.876 4.320 -0.001 0.000 0.270 170 K C -0.354 176.280 176.600 0.056 0.000 1.015 170 K CA -0.347 55.968 56.287 0.048 0.000 0.949 170 K CB 1.132 33.643 32.500 0.018 0.000 0.976 170 K HN 0.628 nan 8.250 nan 0.000 0.472 171 A N 2.493 125.338 122.820 0.042 0.000 2.609 171 A HA 0.737 5.057 4.320 -0.001 0.000 0.291 171 A C -1.682 175.919 177.584 0.028 0.000 1.096 171 A CA -0.758 51.301 52.037 0.037 0.000 0.684 171 A CB 1.355 20.377 19.000 0.037 0.000 1.282 171 A HN 0.742 nan 8.150 nan 0.000 0.412 172 I N 0.333 120.919 120.570 0.027 0.000 2.649 172 I HA 0.683 4.852 4.170 -0.001 0.000 0.289 172 I C -0.162 175.973 176.117 0.031 0.000 1.222 172 I CA 0.414 61.731 61.300 0.027 0.000 1.046 172 I CB 1.797 39.812 38.000 0.026 0.000 1.272 172 I HN 1.420 nan 8.210 nan 0.000 0.425 173 G N 3.780 112.602 108.800 0.036 0.000 2.428 173 G HA2 0.283 4.242 3.960 -0.001 0.000 0.305 173 G HA3 0.283 4.242 3.960 -0.001 0.000 0.305 173 G C -1.320 173.614 174.900 0.055 0.000 1.260 173 G CA -0.494 44.630 45.100 0.041 0.000 0.853 173 G HN 0.423 nan 8.290 nan 0.000 0.480 174 T N 0.481 115.069 114.554 0.058 0.000 2.851 174 T HA 0.508 4.858 4.350 -0.001 0.000 0.298 174 T C -0.240 174.506 174.700 0.077 0.000 0.977 174 T CA 0.093 62.239 62.100 0.077 0.000 1.126 174 T CB 1.204 70.111 68.868 0.065 0.000 0.916 174 T HN 0.541 nan 8.240 nan 0.000 0.529 175 V N 5.170 125.151 119.914 0.112 0.000 2.588 175 V HA 0.459 4.579 4.120 -0.001 0.000 0.304 175 V C -0.265 175.919 176.094 0.150 0.000 1.042 175 V CA -0.909 61.451 62.300 0.100 0.000 0.877 175 V CB 1.769 33.633 31.823 0.069 0.000 0.996 175 V HN 0.715 nan 8.190 nan 0.000 0.425 176 L N 4.841 126.124 121.223 0.100 0.000 2.309 176 L HA 0.727 5.067 4.340 -0.001 0.000 0.282 176 L C -0.736 176.181 176.870 0.077 0.000 1.036 176 L CA -0.855 54.043 54.840 0.096 0.000 0.806 176 L CB 1.889 43.980 42.059 0.054 0.000 1.220 176 L HN 0.320 nan 8.230 nan 0.000 0.429 177 V N 1.797 121.761 119.914 0.083 0.000 2.444 177 V HA 0.903 5.022 4.120 -0.001 0.000 0.294 177 V C 0.282 176.364 176.094 -0.020 0.000 1.022 177 V CA -0.257 62.063 62.300 0.032 0.000 0.850 177 V CB 1.404 33.264 31.823 0.062 0.000 0.992 177 V HN 0.994 nan 8.190 nan 0.000 0.426 178 G N 4.738 113.522 108.800 -0.026 0.000 2.548 178 G HA2 0.551 4.510 3.960 -0.001 0.000 0.301 178 G HA3 0.551 4.510 3.960 -0.001 0.000 0.301 178 G C -3.119 171.765 174.900 -0.027 0.000 1.349 178 G CA -0.770 44.309 45.100 -0.035 0.000 0.792 178 G HN 0.383 nan 8.290 nan 0.000 0.481 179 P HA 0.156 nan 4.420 nan 0.000 0.231 179 P C 0.062 177.354 177.300 -0.014 0.000 1.756 179 P CA 0.445 63.534 63.100 -0.017 0.000 0.990 179 P CB -0.120 31.573 31.700 -0.012 0.000 1.973 180 T N 2.083 116.627 114.554 -0.016 0.000 2.907 180 T HA 0.351 4.701 4.350 -0.001 0.000 0.284 180 T C -1.081 173.610 174.700 -0.015 0.000 1.004 180 T CA -2.144 59.947 62.100 -0.016 0.000 1.063 180 T CB 0.958 69.816 68.868 -0.017 0.000 0.992 180 T HN 0.073 nan 8.240 nan 0.000 0.483 181 P HA 0.121 nan 4.420 nan 0.000 0.225 181 P C 0.244 177.537 177.300 -0.013 0.000 1.156 181 P CA 0.398 63.490 63.100 -0.013 0.000 0.787 181 P CB 0.314 32.006 31.700 -0.012 0.000 0.802 182 V N 0.046 119.951 119.914 -0.014 0.000 3.049 182 V HA 0.374 4.494 4.120 -0.001 0.000 0.309 182 V C -1.321 174.765 176.094 -0.014 0.000 1.148 182 V CA -1.144 61.148 62.300 -0.013 0.000 0.990 182 V CB 2.314 34.129 31.823 -0.013 0.000 1.039 182 V HN -0.152 nan 8.190 nan 0.000 0.430 183 N N 4.483 123.175 118.700 -0.013 0.000 2.470 183 N HA 0.450 5.190 4.740 -0.001 0.000 0.268 183 N C -0.816 174.687 175.510 -0.013 0.000 1.136 183 N CA 0.272 53.314 53.050 -0.013 0.000 0.961 183 N CB 1.066 39.545 38.487 -0.013 0.000 1.067 183 N HN 0.557 nan 8.380 nan 0.000 0.468 184 I N 3.286 123.849 120.570 -0.012 0.000 2.418 184 I HA 0.282 4.452 4.170 -0.001 0.000 0.287 184 I C -0.235 175.876 176.117 -0.010 0.000 1.008 184 I CA -0.688 60.604 61.300 -0.013 0.000 1.104 184 I CB 1.679 39.669 38.000 -0.017 0.000 1.264 184 I HN 0.168 nan 8.210 nan 0.000 0.438 185 I N 5.664 126.228 120.570 -0.010 0.000 2.297 185 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 185 I C 0.919 177.030 176.117 -0.009 0.000 1.033 185 I CA 0.095 61.391 61.300 -0.008 0.000 1.253 185 I CB 0.568 38.563 38.000 -0.009 0.000 1.396 185 I HN 0.615 nan 8.210 nan 0.000 0.476 186 G N 5.790 114.587 108.800 -0.005 0.000 2.537 186 G HA2 0.338 4.297 3.960 -0.001 0.000 0.297 186 G HA3 0.338 4.297 3.960 -0.001 0.000 0.297 186 G C 0.937 175.835 174.900 -0.004 0.000 1.310 186 G CA -0.519 44.577 45.100 -0.007 0.000 1.027 186 G HN 0.580 nan 8.290 nan 0.000 0.505 187 R N 0.157 120.655 120.500 -0.004 0.000 2.127 187 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 187 R C 2.386 178.688 176.300 0.003 0.000 1.134 187 R CA 1.496 57.595 56.100 -0.002 0.000 0.975 187 R CB -0.192 30.108 30.300 -0.001 0.000 0.865 187 R HN 0.717 nan 8.270 nan 0.000 0.447 188 N N 1.149 119.853 118.700 0.007 0.000 2.272 188 N HA -0.193 4.547 4.740 -0.001 0.000 0.185 188 N C 1.501 177.019 175.510 0.013 0.000 1.014 188 N CA 1.433 54.490 53.050 0.012 0.000 0.870 188 N CB -0.196 38.301 38.487 0.018 0.000 0.975 188 N HN 0.314 nan 8.380 nan 0.000 0.433 189 L N -0.296 120.933 121.223 0.010 0.000 2.470 189 L HA 0.222 4.562 4.340 -0.001 0.000 0.219 189 L C 2.392 179.264 176.870 0.003 0.000 1.071 189 L CA 0.012 54.858 54.840 0.010 0.000 0.850 189 L CB -0.107 41.959 42.059 0.011 0.000 1.040 189 L HN -0.008 nan 8.230 nan 0.000 0.475 190 L N 0.214 121.434 121.223 -0.005 0.000 2.083 190 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 190 L C 2.815 179.677 176.870 -0.013 0.000 1.083 190 L CA 1.934 56.764 54.840 -0.016 0.000 0.752 190 L CB -0.915 41.134 42.059 -0.018 0.000 0.899 190 L HN 0.434 nan 8.230 nan 0.000 0.433 191 T N -3.333 111.219 114.554 -0.003 0.000 2.788 191 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 191 T C 1.747 176.451 174.700 0.006 0.000 1.044 191 T CA 1.052 63.152 62.100 0.001 0.000 1.139 191 T CB -0.318 68.553 68.868 0.005 0.000 0.867 191 T HN 0.378 nan 8.240 nan 0.000 0.454 192 Q N 0.936 120.743 119.800 0.011 0.000 2.224 192 Q HA 0.105 4.445 4.340 -0.001 0.000 0.203 192 Q C 2.179 178.199 176.000 0.034 0.000 0.970 192 Q CA 1.217 57.034 55.803 0.023 0.000 0.865 192 Q CB -0.430 28.324 28.738 0.026 0.000 0.922 192 Q HN 0.870 nan 8.270 nan 0.000 0.445 193 I N -3.821 116.759 120.570 0.017 0.000 3.904 193 I HA 0.387 4.557 4.170 -0.001 0.000 0.333 193 I C 0.722 176.827 176.117 -0.020 0.000 1.361 193 I CA -0.067 61.242 61.300 0.015 0.000 1.116 193 I CB -0.198 37.766 38.000 -0.059 0.000 1.028 193 I HN 0.040 nan 8.210 nan 0.000 0.398 197 L N 1.756 122.997 121.223 0.029 0.000 2.295 197 L HA 0.641 4.981 4.340 -0.001 0.000 0.285 197 L C -0.559 176.367 176.870 0.093 0.000 1.035 197 L CA -0.769 54.114 54.840 0.073 0.000 0.806 197 L CB 1.280 43.405 42.059 0.111 0.000 1.214 197 L HN 0.730 nan 8.230 nan 0.000 0.426 198 N N 3.606 122.375 118.700 0.115 0.000 2.249 198 N HA 0.755 5.495 4.740 -0.001 0.000 0.296 198 N C -1.166 174.462 175.510 0.198 0.000 1.051 198 N CA -0.447 52.642 53.050 0.066 0.000 0.815 198 N CB 2.084 40.577 38.487 0.009 0.000 1.487 198 N HN 0.394 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.928 119.950 -0.036 0.000 2.286 199 F HA 0.000 4.528 4.527 0.002 0.000 0.279 199 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 199 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574