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 1kjg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.687 120.494 119.800 0.011 0.000 2.331 2 Q HA 0.675 5.014 4.340 -0.002 0.000 0.267 2 Q C -1.144 174.863 176.000 0.011 0.000 1.006 2 Q CA -0.659 55.148 55.803 0.007 0.000 0.818 2 Q CB 1.185 29.931 28.738 0.014 0.000 1.276 2 Q HN 0.388 nan 8.270 nan 0.000 0.450 3 I N 3.707 124.277 120.570 -0.001 0.000 2.362 3 I HA 0.291 4.460 4.170 -0.002 0.000 0.289 3 I C 0.448 176.554 176.117 -0.019 0.000 0.994 3 I CA -0.760 60.541 61.300 0.001 0.000 1.158 3 I CB 1.830 39.827 38.000 -0.006 0.000 1.315 3 I HN 0.668 nan 8.210 nan 0.000 0.451 4 T N 3.588 118.139 114.554 -0.005 0.000 2.849 4 T HA 0.469 4.818 4.350 -0.002 0.000 0.284 4 T C 0.402 175.026 174.700 -0.128 0.000 1.004 4 T CA -0.611 61.437 62.100 -0.087 0.000 1.021 4 T CB 1.296 70.163 68.868 -0.001 0.000 1.013 4 T HN 0.477 nan 8.240 nan 0.000 0.527 5 L N 0.284 121.324 121.223 -0.304 0.000 3.017 5 L HA 0.327 4.666 4.340 -0.002 0.000 0.255 5 L C 1.069 177.834 176.870 -0.175 0.000 1.247 5 L CA -0.593 54.117 54.840 -0.216 0.000 1.038 5 L CB -0.350 41.575 42.059 -0.224 0.000 1.380 5 L HN 0.779 nan 8.230 nan 0.000 0.548 6 W N 1.626 122.920 121.300 -0.009 0.000 2.402 6 W HA -0.087 4.571 4.660 -0.005 0.000 0.286 6 W C 1.319 177.832 176.519 -0.010 0.000 1.221 6 W CA 0.325 57.665 57.345 -0.009 0.000 1.257 6 W CB 0.177 29.633 29.460 -0.006 0.000 1.120 6 W HN 0.127 nan 8.180 nan 0.000 0.551 7 K N -0.132 120.390 120.400 0.204 0.000 2.378 7 K HA 0.546 4.864 4.320 -0.002 0.000 0.244 7 K C -0.352 176.283 176.600 0.057 0.000 1.039 7 K CA -1.080 55.275 56.287 0.114 0.000 0.863 7 K CB 0.944 33.506 32.500 0.103 0.000 1.326 7 K HN -0.269 nan 8.250 nan 0.000 0.460 8 R N 1.504 122.025 120.500 0.036 0.000 2.522 8 R HA 0.070 4.408 4.340 -0.002 0.000 0.284 8 R C -1.914 174.393 176.300 0.013 0.000 1.032 8 R CA -1.203 54.906 56.100 0.014 0.000 1.049 8 R CB -0.049 30.257 30.300 0.009 0.000 0.956 8 R HN 0.466 nan 8.270 nan 0.000 0.422 9 P HA 0.048 nan 4.420 nan 0.000 0.244 9 P C -0.811 176.488 177.300 -0.001 0.000 1.769 9 P CA 0.264 63.363 63.100 -0.001 0.000 1.102 9 P CB 0.120 31.810 31.700 -0.015 0.000 1.937 10 L N 3.516 124.743 121.223 0.006 0.000 2.307 10 L HA 0.574 4.913 4.340 -0.002 0.000 0.282 10 L C 0.846 177.720 176.870 0.007 0.000 1.051 10 L CA -0.918 53.925 54.840 0.005 0.000 0.804 10 L CB 1.746 43.809 42.059 0.006 0.000 1.197 10 L HN 0.124 nan 8.230 nan 0.000 0.431 11 V N -0.942 118.975 119.914 0.005 0.000 3.160 11 V HA 0.625 4.744 4.120 -0.002 0.000 0.310 11 V C -0.171 175.929 176.094 0.009 0.000 1.181 11 V CA -0.652 61.653 62.300 0.009 0.000 1.047 11 V CB 1.941 33.769 31.823 0.008 0.000 1.068 11 V HN 0.632 nan 8.190 nan 0.000 0.441 12 T N 3.718 118.280 114.554 0.013 0.000 2.856 12 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 12 T C -0.065 174.643 174.700 0.014 0.000 0.980 12 T CA 0.102 62.209 62.100 0.011 0.000 1.091 12 T CB 0.559 69.434 68.868 0.012 0.000 0.936 12 T HN 0.975 nan 8.240 nan 0.000 0.503 13 I N -0.028 120.547 120.570 0.009 0.000 2.934 13 I HA 0.776 4.944 4.170 -0.002 0.000 0.306 13 I C -0.654 175.465 176.117 0.003 0.000 1.110 13 I CA -1.511 59.794 61.300 0.010 0.000 1.019 13 I CB 2.429 40.433 38.000 0.005 0.000 1.227 13 I HN 0.414 nan 8.210 nan 0.000 0.434 14 R N 4.862 125.364 120.500 0.004 0.000 2.480 14 R HA 0.798 5.137 4.340 -0.002 0.000 0.306 14 R C -1.812 174.484 176.300 -0.008 0.000 0.958 14 R CA -0.649 55.450 56.100 -0.003 0.000 0.861 14 R CB 1.826 32.126 30.300 -0.000 0.000 1.171 14 R HN 0.921 nan 8.270 nan 0.000 0.445 15 I N 2.935 123.494 120.570 -0.018 0.000 2.722 15 I HA 0.364 4.532 4.170 -0.002 0.000 0.292 15 I C 0.279 176.371 176.117 -0.040 0.000 1.267 15 I CA -0.004 61.279 61.300 -0.029 0.000 1.036 15 I CB 2.080 40.058 38.000 -0.036 0.000 1.281 15 I HN 0.885 nan 8.210 nan 0.000 0.423 16 G N 4.684 113.457 108.800 -0.045 0.000 2.321 16 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.287 16 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.287 16 G C 1.092 175.971 174.900 -0.035 0.000 1.018 16 G CA 0.813 45.882 45.100 -0.051 0.000 0.855 16 G HN 2.152 nan 8.290 nan 0.000 0.507 17 G N -1.959 106.826 108.800 -0.025 0.000 2.267 17 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.257 17 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.257 17 G C 0.449 175.339 174.900 -0.017 0.000 0.998 17 G CA 1.182 46.272 45.100 -0.018 0.000 0.620 17 G HN 1.149 nan 8.290 nan 0.000 0.529 18 Q N -0.138 119.649 119.800 -0.022 0.000 2.230 18 Q HA 0.694 5.033 4.340 -0.002 0.000 0.248 18 Q C 0.068 176.058 176.000 -0.016 0.000 0.915 18 Q CA -0.474 55.317 55.803 -0.019 0.000 0.900 18 Q CB 1.606 30.329 28.738 -0.025 0.000 1.229 18 Q HN 0.369 nan 8.270 nan 0.000 0.439 19 L N 2.316 123.532 121.223 -0.012 0.000 2.295 19 L HA 0.483 4.822 4.340 -0.002 0.000 0.285 19 L C -0.209 176.656 176.870 -0.009 0.000 1.035 19 L CA -0.273 54.562 54.840 -0.008 0.000 0.806 19 L CB 0.961 43.017 42.059 -0.004 0.000 1.214 19 L HN 0.477 nan 8.230 nan 0.000 0.426 20 K N 1.612 122.008 120.400 -0.008 0.000 2.480 20 K HA 0.441 4.759 4.320 -0.002 0.000 0.258 20 K C -1.270 175.327 176.600 -0.004 0.000 0.990 20 K CA -0.981 55.301 56.287 -0.008 0.000 0.857 20 K CB 2.468 34.960 32.500 -0.013 0.000 1.384 20 K HN 0.284 nan 8.250 nan 0.000 0.446 21 E N 1.069 121.266 120.200 -0.004 0.000 2.174 21 E HA 0.532 4.880 4.350 -0.002 0.000 0.282 21 E C -1.703 174.895 176.600 -0.004 0.000 0.992 21 E CA -0.410 55.989 56.400 -0.002 0.000 0.803 21 E CB 1.431 31.130 29.700 -0.001 0.000 1.090 21 E HN 0.617 nan 8.360 nan 0.000 0.396 22 A N 3.934 126.753 122.820 -0.002 0.000 2.454 22 A HA 0.630 4.949 4.320 -0.002 0.000 0.302 22 A C -1.668 175.913 177.584 -0.005 0.000 1.079 22 A CA -0.842 51.192 52.037 -0.005 0.000 0.731 22 A CB 1.120 20.117 19.000 -0.005 0.000 1.299 22 A HN 0.605 nan 8.150 nan 0.000 0.413 23 L N 1.664 122.883 121.223 -0.007 0.000 2.276 23 L HA 0.522 4.861 4.340 -0.002 0.000 0.286 23 L C -0.954 175.909 176.870 -0.012 0.000 1.061 23 L CA -0.484 54.350 54.840 -0.009 0.000 0.807 23 L CB 0.729 42.782 42.059 -0.011 0.000 1.177 23 L HN 0.542 nan 8.230 nan 0.000 0.429 24 L N 5.919 127.134 121.223 -0.014 0.000 2.407 24 L HA 0.290 4.629 4.340 -0.002 0.000 0.282 24 L C 0.009 176.867 176.870 -0.021 0.000 1.110 24 L CA 0.474 55.303 54.840 -0.018 0.000 0.863 24 L CB -0.524 41.521 42.059 -0.022 0.000 1.207 24 L HN 0.607 nan 8.230 nan 0.000 0.454 25 N N 1.306 119.994 118.700 -0.020 0.000 2.626 25 N HA 0.105 4.844 4.740 -0.002 0.000 0.242 25 N C 1.021 176.519 175.510 -0.021 0.000 1.005 25 N CA 0.027 53.063 53.050 -0.022 0.000 0.905 25 N CB 1.189 39.663 38.487 -0.021 0.000 1.128 25 N HN 0.627 nan 8.380 nan 0.000 0.512 26 T N -1.079 113.462 114.554 -0.023 0.000 3.072 26 T HA 0.010 4.359 4.350 -0.002 0.000 0.266 26 T C 1.419 176.107 174.700 -0.020 0.000 1.127 26 T CA 0.741 62.830 62.100 -0.019 0.000 1.107 26 T CB -0.032 68.826 68.868 -0.018 0.000 0.910 26 T HN 0.346 nan 8.240 nan 0.000 0.513 27 G N 0.316 109.101 108.800 -0.025 0.000 3.284 27 G HA2 0.562 4.521 3.960 -0.002 0.000 0.236 27 G HA3 0.562 4.521 3.960 -0.002 0.000 0.236 27 G C 0.251 175.134 174.900 -0.028 0.000 1.158 27 G CA -0.029 45.054 45.100 -0.028 0.000 0.774 27 G HN 0.799 nan 8.290 nan 0.000 0.545 28 A N 0.182 122.988 122.820 -0.023 0.000 2.330 28 A HA 0.564 4.883 4.320 -0.002 0.000 0.313 28 A C 0.501 178.077 177.584 -0.012 0.000 1.124 28 A CA -0.534 51.490 52.037 -0.021 0.000 0.774 28 A CB 1.179 20.167 19.000 -0.020 0.000 1.198 28 A HN 0.023 nan 8.150 nan 0.000 0.465 29 D N 0.875 121.269 120.400 -0.009 0.000 2.144 29 D HA -0.040 4.599 4.640 -0.002 0.000 0.200 29 D C -0.078 176.226 176.300 0.006 0.000 0.978 29 D CA 1.477 55.477 54.000 0.000 0.000 0.833 29 D CB 0.297 41.100 40.800 0.005 0.000 0.961 29 D HN 0.610 nan 8.370 nan 0.000 0.470 30 D N -0.289 120.114 120.400 0.006 0.000 2.414 30 D HA 0.252 4.891 4.640 -0.002 0.000 0.241 30 D C -0.317 175.989 176.300 0.010 0.000 1.008 30 D CA -0.292 53.717 54.000 0.014 0.000 1.001 30 D CB 1.650 42.464 40.800 0.023 0.000 1.277 30 D HN -0.265 nan 8.370 nan 0.000 0.538 31 T N 0.598 115.162 114.554 0.018 0.000 2.771 31 T HA 0.418 4.767 4.350 -0.002 0.000 0.291 31 T C -0.115 174.596 174.700 0.019 0.000 0.954 31 T CA -0.461 61.648 62.100 0.014 0.000 1.045 31 T CB 0.758 69.636 68.868 0.018 0.000 0.917 31 T HN 0.026 nan 8.240 nan 0.000 0.484 32 V N 5.653 125.572 119.914 0.008 0.000 2.444 32 V HA 0.490 4.608 4.120 -0.002 0.000 0.294 32 V C -0.241 175.853 176.094 0.000 0.000 1.022 32 V CA -0.888 61.417 62.300 0.008 0.000 0.850 32 V CB 1.354 33.177 31.823 0.000 0.000 0.992 32 V HN 0.729 nan 8.190 nan 0.000 0.426 33 L N 2.938 124.161 121.223 0.000 0.000 2.334 33 L HA 0.591 4.930 4.340 -0.002 0.000 0.272 33 L C 0.539 177.399 176.870 -0.017 0.000 1.020 33 L CA -0.788 54.044 54.840 -0.012 0.000 0.812 33 L CB 1.783 43.829 42.059 -0.022 0.000 1.264 33 L HN 0.599 nan 8.230 nan 0.000 0.439 34 E N 0.662 120.849 120.200 -0.021 0.000 2.438 34 E HA -0.039 4.310 4.350 -0.002 0.000 0.261 34 E C -0.406 176.175 176.600 -0.032 0.000 1.103 34 E CA -0.245 56.140 56.400 -0.024 0.000 0.959 34 E CB 0.490 30.177 29.700 -0.022 0.000 0.958 34 E HN 0.345 nan 8.360 nan 0.000 0.447 35 E N 2.447 122.627 120.200 -0.033 0.000 2.652 35 E HA -0.064 4.285 4.350 -0.002 0.000 0.255 35 E C -0.724 175.848 176.600 -0.046 0.000 0.952 35 E CA 0.846 57.221 56.400 -0.042 0.000 0.947 35 E CB 0.041 29.718 29.700 -0.039 0.000 0.912 35 E HN 0.419 nan 8.360 nan 0.000 0.489 36 M N 2.508 122.072 119.600 -0.060 0.000 2.471 36 M HA 0.441 4.920 4.480 -0.002 0.000 0.284 36 M C -1.096 175.156 176.300 -0.081 0.000 1.203 36 M CA -0.803 54.457 55.300 -0.066 0.000 0.915 36 M CB 1.686 34.241 32.600 -0.076 0.000 1.734 36 M HN 0.042 nan 8.290 nan 0.000 0.485 37 N N 3.067 121.730 118.700 -0.063 0.000 2.895 37 N HA 0.328 5.067 4.740 -0.002 0.000 0.277 37 N C -1.232 174.234 175.510 -0.073 0.000 1.185 37 N CA 0.093 53.114 53.050 -0.049 0.000 1.106 37 N CB 0.112 38.587 38.487 -0.020 0.000 1.422 37 N HN 0.601 nan 8.380 nan 0.000 0.521 38 L N 3.118 124.248 121.223 -0.154 0.000 2.349 38 L HA 0.345 4.684 4.340 -0.002 0.000 0.275 38 L C -1.472 175.348 176.870 -0.083 0.000 1.115 38 L CA -1.406 53.287 54.840 -0.244 0.000 0.820 38 L CB 0.820 42.487 42.059 -0.652 0.000 1.135 38 L HN 0.157 nan 8.230 nan 0.000 0.445 39 P HA 0.486 nan 4.420 nan 0.000 0.276 39 P C -0.236 177.168 177.300 0.174 0.000 1.244 39 P CA -0.004 63.150 63.100 0.090 0.000 0.801 39 P CB 1.619 33.349 31.700 0.049 0.000 1.006 40 G N -1.536 107.410 108.800 0.244 0.000 2.440 40 G HA2 0.381 4.339 3.960 -0.002 0.000 0.684 40 G HA3 0.381 4.339 3.960 -0.002 0.000 0.684 40 G C -0.769 174.347 174.900 0.360 0.000 1.309 40 G CA -0.306 44.963 45.100 0.282 0.000 0.931 40 G HN 0.649 nan 8.290 nan 0.000 0.612 41 K N 0.042 120.567 120.400 0.207 0.000 2.185 41 K HA 0.783 5.102 4.320 -0.002 0.000 0.271 41 K C 0.328 176.948 176.600 0.033 0.000 1.013 41 K CA 0.525 56.834 56.287 0.037 0.000 0.943 41 K CB 0.783 33.256 32.500 -0.046 0.000 0.998 41 K HN 1.884 nan 8.250 nan 0.000 0.468 42 W N -2.023 119.137 121.300 -0.233 0.000 3.062 42 W HA 0.754 5.414 4.660 -0.000 0.000 0.336 42 W C -0.480 175.887 176.519 -0.253 0.000 1.224 42 W CA -0.727 56.346 57.345 -0.454 0.000 1.159 42 W CB 0.458 29.308 29.460 -1.017 0.000 1.454 42 W HN 0.854 nan 8.180 nan 0.000 0.569 43 K N 1.265 121.705 120.400 0.065 0.000 2.318 43 K HA 0.776 5.095 4.320 -0.002 0.000 0.249 43 K C -3.123 173.636 176.600 0.264 0.000 0.942 43 K CA -1.635 54.659 56.287 0.011 0.000 0.808 43 K CB 1.157 33.645 32.500 -0.021 0.000 1.189 43 K HN 0.294 nan 8.250 nan 0.000 0.428 44 P HA 0.427 nan 4.420 nan 0.000 0.275 44 P C -0.966 176.414 177.300 0.133 0.000 1.228 44 P CA -0.365 62.890 63.100 0.258 0.000 0.786 44 P CB 0.837 32.658 31.700 0.201 0.000 0.927 45 K N 1.758 122.226 120.400 0.114 0.000 2.568 45 K HA 0.534 4.853 4.320 -0.002 0.000 0.273 45 K C -1.485 175.171 176.600 0.094 0.000 0.951 45 K CA -0.663 55.676 56.287 0.088 0.000 0.854 45 K CB 1.347 33.896 32.500 0.082 0.000 1.424 45 K HN 0.321 nan 8.250 nan 0.000 0.427 46 M N 5.105 124.773 119.600 0.113 0.000 2.311 46 M HA 0.443 4.922 4.480 -0.002 0.000 0.325 46 M C -0.352 176.109 176.300 0.268 0.000 1.061 46 M CA -0.783 54.626 55.300 0.182 0.000 0.957 46 M CB 1.037 33.724 32.600 0.146 0.000 1.646 46 M HN 0.570 nan 8.290 nan 0.000 0.434 47 I N -0.447 120.269 120.570 0.243 0.000 2.569 47 I HA 0.937 5.105 4.170 -0.002 0.000 0.296 47 I C 0.061 176.095 176.117 -0.138 0.000 1.028 47 I CA -0.838 60.529 61.300 0.113 0.000 1.082 47 I CB 2.128 40.144 38.000 0.026 0.000 1.264 47 I HN 0.646 nan 8.210 nan 0.000 0.429 48 G N 2.470 110.928 108.800 -0.570 0.000 2.410 48 G HA2 0.759 4.718 3.960 -0.002 0.000 0.330 48 G HA3 0.759 4.718 3.960 -0.002 0.000 0.330 48 G C -0.464 174.097 174.900 -0.564 0.000 1.142 48 G CA -0.453 43.875 45.100 -1.286 0.000 0.902 48 G HN 1.088 nan 8.290 nan 0.000 0.491 49 G N -0.680 107.839 108.800 -0.468 0.000 2.947 49 G HA2 0.418 4.377 3.960 -0.002 0.000 0.293 49 G HA3 0.418 4.377 3.960 -0.002 0.000 0.293 49 G C 0.750 175.539 174.900 -0.184 0.000 1.243 49 G CA -0.521 44.435 45.100 -0.240 0.000 0.802 49 G HN 0.372 nan 8.290 nan 0.000 0.560 50 I N 1.074 121.578 120.570 -0.111 0.000 2.091 50 I HA -0.100 4.069 4.170 -0.002 0.000 0.239 50 I C 2.666 178.749 176.117 -0.056 0.000 1.061 50 I CA 2.368 63.624 61.300 -0.073 0.000 1.317 50 I CB -1.125 36.846 38.000 -0.050 0.000 1.031 50 I HN 0.555 nan 8.210 nan 0.000 0.401 51 G N -0.579 108.192 108.800 -0.048 0.000 3.233 51 G HA2 0.445 4.404 3.960 -0.002 0.000 0.227 51 G HA3 0.445 4.404 3.960 -0.002 0.000 0.227 51 G C 0.684 175.583 174.900 -0.001 0.000 1.175 51 G CA 0.626 45.714 45.100 -0.020 0.000 0.781 51 G HN 0.744 nan 8.290 nan 0.000 0.542 52 G N -0.762 108.020 108.800 -0.031 0.000 2.270 52 G HA2 0.187 4.146 3.960 -0.002 0.000 0.268 52 G HA3 0.187 4.146 3.960 -0.002 0.000 0.268 52 G C -1.241 173.620 174.900 -0.065 0.000 1.312 52 G CA -1.094 44.035 45.100 0.048 0.000 1.050 52 G HN 0.139 nan 8.290 nan 0.000 0.474 53 F N 0.700 120.651 119.950 0.002 0.000 2.523 53 F HA 0.849 5.375 4.527 -0.001 0.000 0.329 53 F C 0.902 176.704 175.800 0.002 0.000 1.061 53 F CA -0.544 57.457 58.000 0.003 0.000 0.967 53 F CB 1.945 40.947 39.000 0.005 0.000 1.218 53 F HN 0.642 nan 8.300 nan 0.000 0.480 54 I N -1.669 119.006 120.570 0.176 0.000 2.828 54 I HA 0.846 5.014 4.170 -0.002 0.000 0.302 54 I C -0.735 175.444 176.117 0.104 0.000 1.101 54 I CA -1.272 60.089 61.300 0.102 0.000 1.031 54 I CB 1.530 39.556 38.000 0.042 0.000 1.231 54 I HN 0.516 nan 8.210 nan 0.000 0.427 55 K N 3.611 124.052 120.400 0.068 0.000 2.172 55 K HA 0.799 5.118 4.320 -0.002 0.000 0.276 55 K C -0.514 176.100 176.600 0.023 0.000 1.013 55 K CA -0.055 56.265 56.287 0.056 0.000 0.913 55 K CB 1.158 33.685 32.500 0.045 0.000 1.055 55 K HN 1.103 nan 8.250 nan 0.000 0.461 56 V N -1.681 118.246 119.914 0.022 0.000 3.130 56 V HA 0.728 4.847 4.120 -0.002 0.000 0.310 56 V C -0.640 175.428 176.094 -0.044 0.000 1.158 56 V CA -1.451 60.840 62.300 -0.016 0.000 1.029 56 V CB 2.067 33.898 31.823 0.013 0.000 1.057 56 V HN 0.840 nan 8.190 nan 0.000 0.436 57 R N 1.522 121.942 120.500 -0.133 0.000 2.294 57 R HA 0.511 4.850 4.340 -0.002 0.000 0.319 57 R C -0.730 175.518 176.300 -0.086 0.000 0.984 57 R CA -0.466 55.484 56.100 -0.251 0.000 0.861 57 R CB 1.889 31.702 30.300 -0.811 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.315 123.107 119.800 -0.013 0.000 2.314 58 Q HA 0.242 4.581 4.340 -0.002 0.000 0.259 58 Q C -1.498 174.467 176.000 -0.059 0.000 0.951 58 Q CA -0.493 55.328 55.803 0.030 0.000 0.909 58 Q CB 0.831 29.610 28.738 0.068 0.000 1.236 58 Q HN 0.509 nan 8.270 nan 0.000 0.444 59 Y N 2.077 122.451 120.300 0.124 0.000 2.364 59 Y HA 0.351 4.899 4.550 -0.003 0.000 0.340 59 Y C -0.246 175.701 175.900 0.078 0.000 0.975 59 Y CA -0.873 57.300 58.100 0.121 0.000 1.089 59 Y CB 1.635 40.152 38.460 0.096 0.000 1.192 59 Y HN 0.570 nan 8.280 nan 0.000 0.454 60 D N 2.427 122.950 120.400 0.205 0.000 2.268 60 D HA 0.166 4.805 4.640 -0.002 0.000 0.249 60 D C -0.414 175.954 176.300 0.113 0.000 1.008 60 D CA -0.316 53.760 54.000 0.128 0.000 0.939 60 D CB 1.223 42.073 40.800 0.084 0.000 1.170 60 D HN 0.469 nan 8.370 nan 0.000 0.468 61 Q N 0.343 120.191 119.800 0.079 0.000 2.443 61 Q HA -0.165 4.174 4.340 -0.002 0.000 0.337 61 Q C -0.683 175.352 176.000 0.059 0.000 1.401 61 Q CA 0.675 56.514 55.803 0.060 0.000 0.943 61 Q CB -1.145 27.625 28.738 0.052 0.000 1.177 61 Q HN 0.395 nan 8.270 nan 0.000 0.394 62 I N 1.183 121.787 120.570 0.057 0.000 2.336 62 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 62 I C -1.942 174.188 176.117 0.021 0.000 0.991 62 I CA -2.520 58.800 61.300 0.034 0.000 1.227 62 I CB 1.240 39.253 38.000 0.022 0.000 1.366 62 I HN -0.109 nan 8.210 nan 0.000 0.466 63 P HA 0.228 nan 4.420 nan 0.000 0.276 63 P C -0.762 176.541 177.300 0.006 0.000 1.235 63 P CA -0.058 63.048 63.100 0.011 0.000 0.772 63 P CB 0.845 32.550 31.700 0.008 0.000 0.871 64 V N 3.234 123.156 119.914 0.012 0.000 2.623 64 V HA 0.314 4.433 4.120 -0.002 0.000 0.304 64 V C -0.108 175.998 176.094 0.021 0.000 1.054 64 V CA -0.611 61.696 62.300 0.011 0.000 0.882 64 V CB 1.978 33.807 31.823 0.011 0.000 1.002 64 V HN 0.464 nan 8.190 nan 0.000 0.424 65 E N 4.454 124.665 120.200 0.020 0.000 2.133 65 E HA 0.624 4.973 4.350 -0.002 0.000 0.274 65 E C -1.351 175.274 176.600 0.042 0.000 0.930 65 E CA -0.585 55.835 56.400 0.033 0.000 0.770 65 E CB 1.322 31.034 29.700 0.020 0.000 1.104 65 E HN 0.662 nan 8.360 nan 0.000 0.403 66 I N 4.678 125.290 120.570 0.070 0.000 2.390 66 I HA 0.191 4.360 4.170 -0.002 0.000 0.283 66 I C -0.281 175.908 176.117 0.120 0.000 1.016 66 I CA -0.767 60.573 61.300 0.067 0.000 1.151 66 I CB 1.169 39.193 38.000 0.040 0.000 1.293 66 I HN 0.725 nan 8.210 nan 0.000 0.458 67 C N 5.262 124.618 119.300 0.094 0.000 4.167 67 C HA -0.144 4.315 4.460 -0.002 0.000 0.302 67 C C 1.629 176.723 174.990 0.173 0.000 1.384 67 C CA 0.535 59.628 59.018 0.125 0.000 2.041 67 C CB -2.573 25.248 27.740 0.135 0.000 1.303 67 C HN 1.322 nan 8.230 nan 0.000 0.718 68 G N -0.609 108.238 108.800 0.078 0.000 2.168 68 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.263 68 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.263 68 G C -0.105 174.736 174.900 -0.099 0.000 0.977 68 G CA 0.685 45.778 45.100 -0.012 0.000 0.659 68 G HN 0.923 nan 8.290 nan 0.000 0.533 69 H N 0.767 119.838 119.070 0.002 0.000 2.541 69 H HA 0.310 4.865 4.556 -0.002 0.000 0.316 69 H C 0.277 175.606 175.328 0.002 0.000 1.043 69 H CA -0.453 55.596 56.048 0.002 0.000 1.232 69 H CB 0.957 30.721 29.762 0.003 0.000 1.406 69 H HN 0.223 nan 8.280 nan 0.000 0.469 70 K N 2.080 122.520 120.400 0.067 0.000 2.249 70 K HA 0.560 4.879 4.320 -0.002 0.000 0.280 70 K C -0.347 176.286 176.600 0.055 0.000 1.033 70 K CA -0.342 55.973 56.287 0.046 0.000 0.946 70 K CB 1.305 33.815 32.500 0.017 0.000 1.005 70 K HN 0.606 nan 8.250 nan 0.000 0.469 71 A N 3.183 126.029 122.820 0.043 0.000 2.593 71 A HA 0.816 5.135 4.320 -0.002 0.000 0.290 71 A C -1.540 176.061 177.584 0.028 0.000 1.126 71 A CA -0.798 51.261 52.037 0.037 0.000 0.695 71 A CB 1.464 20.486 19.000 0.037 0.000 1.290 71 A HN 0.760 nan 8.150 nan 0.000 0.414 72 I N -0.461 120.125 120.570 0.027 0.000 2.743 72 I HA 0.658 4.827 4.170 -0.002 0.000 0.292 72 I C -0.213 175.922 176.117 0.030 0.000 1.343 72 I CA 0.516 61.832 61.300 0.027 0.000 1.038 72 I CB 1.923 39.938 38.000 0.025 0.000 1.311 72 I HN 1.537 nan 8.210 nan 0.000 0.426 73 G N 3.727 112.549 108.800 0.036 0.000 2.356 73 G HA2 0.230 4.189 3.960 -0.002 0.000 0.281 73 G HA3 0.230 4.189 3.960 -0.002 0.000 0.281 73 G C -1.304 173.629 174.900 0.056 0.000 1.246 73 G CA -0.466 44.659 45.100 0.042 0.000 0.889 73 G HN 0.490 nan 8.290 nan 0.000 0.486 74 T N 0.408 114.998 114.554 0.059 0.000 2.851 74 T HA 0.526 4.875 4.350 -0.002 0.000 0.298 74 T C -0.250 174.498 174.700 0.080 0.000 0.977 74 T CA 0.057 62.205 62.100 0.079 0.000 1.126 74 T CB 1.319 70.229 68.868 0.070 0.000 0.916 74 T HN 0.634 nan 8.240 nan 0.000 0.529 75 V N 4.942 124.925 119.914 0.115 0.000 2.588 75 V HA 0.450 4.569 4.120 -0.002 0.000 0.304 75 V C -0.315 175.874 176.094 0.157 0.000 1.042 75 V CA -0.888 61.473 62.300 0.101 0.000 0.877 75 V CB 1.765 33.627 31.823 0.064 0.000 0.996 75 V HN 0.714 nan 8.190 nan 0.000 0.425 76 L N 4.905 126.193 121.223 0.107 0.000 2.309 76 L HA 0.725 5.064 4.340 -0.002 0.000 0.282 76 L C -0.709 176.212 176.870 0.086 0.000 1.036 76 L CA -0.834 54.071 54.840 0.108 0.000 0.806 76 L CB 1.915 44.012 42.059 0.064 0.000 1.220 76 L HN 0.328 nan 8.230 nan 0.000 0.429 77 V N 1.738 121.709 119.914 0.095 0.000 2.487 77 V HA 0.932 5.050 4.120 -0.002 0.000 0.298 77 V C 0.292 176.377 176.094 -0.015 0.000 1.028 77 V CA -0.265 62.059 62.300 0.040 0.000 0.860 77 V CB 1.447 33.311 31.823 0.069 0.000 0.991 77 V HN 0.998 nan 8.190 nan 0.000 0.427 78 G N 4.576 113.362 108.800 -0.023 0.000 2.489 78 G HA2 0.507 4.466 3.960 -0.002 0.000 0.305 78 G HA3 0.507 4.466 3.960 -0.002 0.000 0.305 78 G C -3.155 171.729 174.900 -0.025 0.000 1.311 78 G CA -0.634 44.446 45.100 -0.033 0.000 0.813 78 G HN 0.413 nan 8.290 nan 0.000 0.480 79 P HA 0.190 nan 4.420 nan 0.000 0.235 79 P C -0.062 177.230 177.300 -0.013 0.000 1.765 79 P CA 0.458 63.548 63.100 -0.016 0.000 1.034 79 P CB 0.028 31.721 31.700 -0.012 0.000 1.984 80 T N 2.076 116.621 114.554 -0.015 0.000 2.902 80 T HA 0.397 4.746 4.350 -0.002 0.000 0.283 80 T C -1.324 173.367 174.700 -0.015 0.000 1.009 80 T CA -2.277 59.814 62.100 -0.015 0.000 1.051 80 T CB 1.228 70.086 68.868 -0.016 0.000 0.999 80 T HN 0.053 nan 8.240 nan 0.000 0.474 81 P HA 0.143 nan 4.420 nan 0.000 0.229 81 P C -0.210 177.082 177.300 -0.012 0.000 1.160 81 P CA 0.276 63.369 63.100 -0.012 0.000 0.777 81 P CB 0.249 31.942 31.700 -0.012 0.000 0.814 82 V N 0.013 119.919 119.914 -0.013 0.000 3.087 82 V HA 0.261 4.380 4.120 -0.002 0.000 0.306 82 V C -0.304 175.782 176.094 -0.013 0.000 1.187 82 V CA -1.066 61.227 62.300 -0.012 0.000 0.999 82 V CB 2.098 33.914 31.823 -0.011 0.000 1.049 82 V HN -0.101 nan 8.190 nan 0.000 0.431 83 N N 2.573 121.266 118.700 -0.012 0.000 2.497 83 N HA 0.502 5.240 4.740 -0.002 0.000 0.271 83 N C -0.885 174.618 175.510 -0.011 0.000 1.142 83 N CA 0.125 53.168 53.050 -0.012 0.000 0.965 83 N CB 1.376 39.856 38.487 -0.012 0.000 1.077 83 N HN 0.547 nan 8.380 nan 0.000 0.462 84 I N 3.076 123.640 120.570 -0.010 0.000 2.436 84 I HA 0.296 4.464 4.170 -0.002 0.000 0.289 84 I C -0.312 175.801 176.117 -0.007 0.000 1.010 84 I CA -0.709 60.585 61.300 -0.010 0.000 1.098 84 I CB 1.773 39.765 38.000 -0.013 0.000 1.266 84 I HN 0.161 nan 8.210 nan 0.000 0.434 85 I N 5.491 126.056 120.570 -0.008 0.000 2.307 85 I HA 0.357 4.526 4.170 -0.002 0.000 0.289 85 I C 0.836 176.949 176.117 -0.007 0.000 1.021 85 I CA 0.044 61.340 61.300 -0.005 0.000 1.224 85 I CB 0.754 38.749 38.000 -0.007 0.000 1.376 85 I HN 0.616 nan 8.210 nan 0.000 0.470 86 G N 5.746 114.544 108.800 -0.003 0.000 2.537 86 G HA2 0.355 4.314 3.960 -0.002 0.000 0.297 86 G HA3 0.355 4.314 3.960 -0.002 0.000 0.297 86 G C 0.911 175.810 174.900 -0.002 0.000 1.310 86 G CA -0.505 44.593 45.100 -0.004 0.000 1.027 86 G HN 0.578 nan 8.290 nan 0.000 0.505 87 R N 0.146 120.645 120.500 -0.002 0.000 2.159 87 R HA -0.142 4.197 4.340 -0.002 0.000 0.237 87 R C 2.386 178.688 176.300 0.003 0.000 1.131 87 R CA 1.434 57.533 56.100 -0.001 0.000 0.982 87 R CB -0.176 30.124 30.300 -0.000 0.000 0.868 87 R HN 0.711 nan 8.270 nan 0.000 0.453 88 N N 1.223 119.928 118.700 0.008 0.000 2.205 88 N HA -0.197 4.542 4.740 -0.002 0.000 0.186 88 N C 1.542 177.059 175.510 0.013 0.000 1.015 88 N CA 1.473 54.531 53.050 0.013 0.000 0.862 88 N CB -0.254 38.245 38.487 0.019 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.203 121.026 121.223 0.010 0.000 2.357 89 L HA 0.208 4.546 4.340 -0.002 0.000 0.211 89 L C 2.465 179.335 176.870 0.001 0.000 1.075 89 L CA 0.027 54.873 54.840 0.010 0.000 0.830 89 L CB -0.165 41.901 42.059 0.011 0.000 0.996 89 L HN -0.007 nan 8.230 nan 0.000 0.467 90 L N 0.196 121.416 121.223 -0.006 0.000 2.079 90 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 90 L C 2.814 179.674 176.870 -0.017 0.000 1.081 90 L CA 1.991 56.821 54.840 -0.018 0.000 0.752 90 L CB -1.020 41.029 42.059 -0.018 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.530 111.020 114.554 -0.007 0.000 2.867 91 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 91 T C 1.751 176.451 174.700 0.001 0.000 1.057 91 T CA 0.980 63.078 62.100 -0.003 0.000 1.136 91 T CB -0.268 68.602 68.868 0.002 0.000 0.874 91 T HN 0.376 nan 8.240 nan 0.000 0.466 92 Q N 0.893 120.696 119.800 0.006 0.000 2.224 92 Q HA 0.106 4.445 4.340 -0.002 0.000 0.203 92 Q C 2.110 178.123 176.000 0.022 0.000 0.970 92 Q CA 1.200 57.013 55.803 0.016 0.000 0.865 92 Q CB -0.385 28.366 28.738 0.022 0.000 0.922 92 Q HN 0.859 nan 8.270 nan 0.000 0.445 93 I N -4.375 116.195 120.570 0.000 0.000 3.891 93 I HA 0.410 4.579 4.170 -0.002 0.000 0.331 93 I C 0.714 176.798 176.117 -0.055 0.000 1.406 93 I CA 0.237 61.527 61.300 -0.016 0.000 1.139 93 I CB -0.031 37.914 38.000 -0.092 0.000 1.056 93 I HN 0.096 nan 8.210 nan 0.000 0.399 94 G N 1.633 110.418 108.800 -0.025 0.000 2.198 94 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 94 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 94 G C 0.262 175.135 174.900 -0.045 0.000 1.025 94 G CA 0.193 45.279 45.100 -0.024 0.000 0.769 94 G HN 0.648 nan 8.290 nan 0.000 0.507 95 C N 1.765 121.032 119.300 -0.055 0.000 2.593 95 C HA 0.802 5.261 4.460 -0.002 0.000 0.409 95 C C 1.167 176.139 174.990 -0.030 0.000 1.304 95 C CA 0.788 59.773 59.018 -0.055 0.000 2.007 95 C CB -0.249 27.455 27.740 -0.061 0.000 2.614 95 C HN 1.150 nan 8.230 nan 0.000 0.585 96 T N 4.570 119.109 114.554 -0.024 0.000 2.883 96 T HA 0.593 4.942 4.350 -0.002 0.000 0.296 96 T C -0.936 173.766 174.700 0.003 0.000 1.117 96 T CA -0.816 61.278 62.100 -0.010 0.000 1.006 96 T CB 1.015 69.875 68.868 -0.013 0.000 1.191 96 T HN 0.638 nan 8.240 nan 0.000 0.508 97 L N 2.038 123.277 121.223 0.026 0.000 2.295 97 L HA 0.561 4.900 4.340 -0.002 0.000 0.285 97 L C -0.139 176.785 176.870 0.090 0.000 1.035 97 L CA -0.834 54.047 54.840 0.068 0.000 0.806 97 L CB 1.112 43.233 42.059 0.103 0.000 1.214 97 L HN 0.708 nan 8.230 nan 0.000 0.426 98 N N 4.417 123.183 118.700 0.111 0.000 2.249 98 N HA 0.678 5.417 4.740 -0.002 0.000 0.296 98 N C -1.232 174.383 175.510 0.174 0.000 1.051 98 N CA -0.346 52.737 53.050 0.055 0.000 0.815 98 N CB 2.881 41.365 38.487 -0.004 0.000 1.487 98 N HN 0.409 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574