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 2qi6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.894 120.703 119.800 0.015 0.000 2.331 2 Q HA 0.706 5.045 4.340 -0.002 0.000 0.267 2 Q C -1.281 174.727 176.000 0.015 0.000 1.006 2 Q CA -0.639 55.170 55.803 0.011 0.000 0.818 2 Q CB 1.173 29.921 28.738 0.017 0.000 1.276 2 Q HN 0.424 nan 8.270 nan 0.000 0.450 3 I N 3.973 124.545 120.570 0.004 0.000 2.355 3 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 3 I C 0.450 176.561 176.117 -0.010 0.000 0.999 3 I CA -0.666 60.637 61.300 0.006 0.000 1.163 3 I CB 1.723 39.721 38.000 -0.002 0.000 1.316 3 I HN 0.695 nan 8.210 nan 0.000 0.454 4 T N 3.602 118.158 114.554 0.003 0.000 2.816 4 T HA 0.453 4.802 4.350 -0.002 0.000 0.282 4 T C 0.470 175.116 174.700 -0.089 0.000 0.993 4 T CA -0.548 61.510 62.100 -0.070 0.000 0.994 4 T CB 1.336 70.185 68.868 -0.032 0.000 1.025 4 T HN 0.482 nan 8.240 nan 0.000 0.529 5 L N -0.245 120.835 121.223 -0.239 0.000 3.014 5 L HA 0.323 4.662 4.340 -0.002 0.000 0.263 5 L C 1.257 178.052 176.870 -0.126 0.000 1.207 5 L CA -0.592 54.150 54.840 -0.165 0.000 1.017 5 L CB -0.210 41.737 42.059 -0.186 0.000 1.360 5 L HN 0.778 nan 8.230 nan 0.000 0.560 6 W N 1.905 123.198 121.300 -0.012 0.000 2.325 6 W HA -0.173 4.486 4.660 -0.002 0.000 0.299 6 W C 1.417 177.929 176.519 -0.012 0.000 1.215 6 W CA 0.714 58.052 57.345 -0.012 0.000 1.244 6 W CB 0.043 29.498 29.460 -0.008 0.000 1.140 6 W HN 0.144 nan 8.180 nan 0.000 0.523 7 K N -0.157 120.372 120.400 0.215 0.000 2.346 7 K HA 0.529 4.848 4.320 -0.002 0.000 0.238 7 K C -0.233 176.403 176.600 0.060 0.000 1.039 7 K CA -1.019 55.338 56.287 0.116 0.000 0.861 7 K CB 0.840 33.400 32.500 0.099 0.000 1.278 7 K HN -0.271 nan 8.250 nan 0.000 0.460 8 R N 1.310 121.833 120.500 0.038 0.000 2.538 8 R HA 0.052 4.391 4.340 -0.002 0.000 0.282 8 R C -1.883 174.426 176.300 0.015 0.000 1.009 8 R CA -1.171 54.939 56.100 0.017 0.000 1.063 8 R CB -0.078 30.228 30.300 0.011 0.000 0.945 8 R HN 0.492 nan 8.270 nan 0.000 0.414 9 P HA 0.051 nan 4.420 nan 0.000 0.230 9 P C -0.639 176.661 177.300 -0.001 0.000 1.791 9 P CA 0.206 63.306 63.100 0.000 0.000 1.020 9 P CB 0.035 31.728 31.700 -0.012 0.000 1.977 10 L N 2.507 123.734 121.223 0.005 0.000 2.305 10 L HA 0.421 4.760 4.340 -0.002 0.000 0.281 10 L C 0.924 177.797 176.870 0.005 0.000 1.085 10 L CA -0.629 54.213 54.840 0.004 0.000 0.813 10 L CB 1.330 43.393 42.059 0.006 0.000 1.157 10 L HN 0.102 nan 8.230 nan 0.000 0.436 11 V N -0.658 119.258 119.914 0.003 0.000 3.160 11 V HA 0.588 4.707 4.120 -0.002 0.000 0.310 11 V C -0.126 175.971 176.094 0.006 0.000 1.181 11 V CA -0.720 61.584 62.300 0.006 0.000 1.047 11 V CB 1.927 33.752 31.823 0.004 0.000 1.068 11 V HN 0.617 nan 8.190 nan 0.000 0.441 12 T N 4.039 118.599 114.554 0.010 0.000 2.780 12 T HA 0.653 5.002 4.350 -0.002 0.000 0.294 12 T C 0.026 174.733 174.700 0.011 0.000 0.949 12 T CA 0.165 62.271 62.100 0.009 0.000 1.074 12 T CB 0.259 69.133 68.868 0.011 0.000 0.910 12 T HN 0.919 nan 8.240 nan 0.000 0.501 13 I N 0.406 120.979 120.570 0.005 0.000 2.797 13 I HA 0.801 4.970 4.170 -0.002 0.000 0.307 13 I C -0.348 175.770 176.117 0.001 0.000 1.033 13 I CA -1.456 59.847 61.300 0.006 0.000 1.071 13 I CB 2.096 40.097 38.000 0.001 0.000 1.255 13 I HN 0.382 nan 8.210 nan 0.000 0.445 14 R N 4.409 124.910 120.500 0.002 0.000 2.513 14 R HA 0.693 5.032 4.340 -0.002 0.000 0.301 14 R C -1.729 174.566 176.300 -0.009 0.000 0.968 14 R CA -0.713 55.384 56.100 -0.004 0.000 0.872 14 R CB 2.001 32.301 30.300 -0.000 0.000 1.177 14 R HN 0.920 nan 8.270 nan 0.000 0.444 15 I N 5.394 125.953 120.570 -0.019 0.000 2.517 15 I HA 0.441 4.610 4.170 -0.002 0.000 0.280 15 I C 0.218 176.315 176.117 -0.034 0.000 1.061 15 I CA 0.388 61.671 61.300 -0.029 0.000 1.091 15 I CB 0.960 38.935 38.000 -0.041 0.000 1.205 15 I HN 0.934 nan 8.210 nan 0.000 0.459 16 G N 4.967 113.751 108.800 -0.027 0.000 2.550 16 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.277 16 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.277 16 G C 0.697 175.585 174.900 -0.020 0.000 1.190 16 G CA 0.108 45.193 45.100 -0.025 0.000 0.971 16 G HN 1.223 nan 8.290 nan 0.000 0.559 17 G N 0.224 109.012 108.800 -0.021 0.000 3.327 17 G HA2 0.448 4.407 3.960 -0.002 0.000 0.240 17 G HA3 0.448 4.407 3.960 -0.002 0.000 0.240 17 G C 0.479 175.368 174.900 -0.018 0.000 1.222 17 G CA 0.799 45.890 45.100 -0.016 0.000 0.871 17 G HN 0.649 nan 8.290 nan 0.000 0.525 18 Q N 0.391 120.178 119.800 -0.022 0.000 2.333 18 Q HA 0.470 4.809 4.340 -0.002 0.000 0.268 18 Q C -1.343 174.646 176.000 -0.019 0.000 1.007 18 Q CA -0.712 55.077 55.803 -0.023 0.000 0.810 18 Q CB 2.632 31.351 28.738 -0.032 0.000 1.264 18 Q HN 0.034 nan 8.270 nan 0.000 0.452 19 L N 2.301 123.515 121.223 -0.014 0.000 2.309 19 L HA 0.640 4.979 4.340 -0.002 0.000 0.282 19 L C 0.189 177.052 176.870 -0.011 0.000 1.036 19 L CA 0.192 55.026 54.840 -0.010 0.000 0.806 19 L CB 1.273 43.328 42.059 -0.006 0.000 1.220 19 L HN 0.648 nan 8.230 nan 0.000 0.429 20 K N 1.569 121.963 120.400 -0.010 0.000 2.482 20 K HA 0.790 5.109 4.320 -0.002 0.000 0.257 20 K C -0.821 175.775 176.600 -0.007 0.000 0.969 20 K CA -0.849 55.432 56.287 -0.011 0.000 0.842 20 K CB 1.486 33.976 32.500 -0.016 0.000 1.359 20 K HN 0.475 nan 8.250 nan 0.000 0.441 21 E N 0.386 120.582 120.200 -0.006 0.000 2.197 21 E HA 0.680 5.029 4.350 -0.002 0.000 0.281 21 E C -0.745 175.851 176.600 -0.006 0.000 0.995 21 E CA -0.553 55.844 56.400 -0.004 0.000 0.808 21 E CB 1.695 31.394 29.700 -0.002 0.000 1.093 21 E HN 0.844 nan 8.360 nan 0.000 0.394 22 A N 3.379 126.196 122.820 -0.005 0.000 2.475 22 A HA 0.562 4.881 4.320 -0.002 0.000 0.301 22 A C -0.770 176.810 177.584 -0.007 0.000 1.059 22 A CA -0.733 51.300 52.037 -0.007 0.000 0.710 22 A CB 0.973 19.968 19.000 -0.008 0.000 1.288 22 A HN 0.545 nan 8.150 nan 0.000 0.408 23 L N 1.920 123.137 121.223 -0.009 0.000 2.360 23 L HA 0.240 4.579 4.340 -0.002 0.000 0.276 23 L C -0.417 176.445 176.870 -0.014 0.000 1.121 23 L CA -0.216 54.618 54.840 -0.011 0.000 0.845 23 L CB 0.698 42.749 42.059 -0.013 0.000 1.143 23 L HN 0.577 nan 8.230 nan 0.000 0.452 24 L N 4.063 125.277 121.223 -0.016 0.000 2.407 24 L HA 0.159 4.498 4.340 -0.002 0.000 0.282 24 L C -0.256 176.602 176.870 -0.021 0.000 1.110 24 L CA 0.086 54.914 54.840 -0.020 0.000 0.863 24 L CB 0.201 42.245 42.059 -0.025 0.000 1.207 24 L HN 0.529 nan 8.230 nan 0.000 0.454 25 D N 1.844 122.232 120.400 -0.020 0.000 2.454 25 D HA 0.108 4.747 4.640 -0.002 0.000 0.247 25 D C 1.191 177.479 176.300 -0.019 0.000 1.129 25 D CA -0.393 53.595 54.000 -0.021 0.000 0.877 25 D CB 1.490 42.278 40.800 -0.021 0.000 1.082 25 D HN 0.549 nan 8.370 nan 0.000 0.537 26 T N -0.200 114.342 114.554 -0.020 0.000 3.007 26 T HA 0.011 4.360 4.350 -0.002 0.000 0.270 26 T C 1.716 176.406 174.700 -0.016 0.000 1.107 26 T CA 0.736 62.827 62.100 -0.016 0.000 1.118 26 T CB 0.036 68.896 68.868 -0.013 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.671 109.458 108.800 -0.022 0.000 2.920 27 G HA2 0.475 4.434 3.960 -0.002 0.000 0.208 27 G HA3 0.475 4.434 3.960 -0.002 0.000 0.208 27 G C 0.466 175.351 174.900 -0.024 0.000 1.159 27 G CA 0.039 45.124 45.100 -0.024 0.000 0.784 27 G HN 0.816 nan 8.290 nan 0.000 0.535 28 A N 0.531 123.339 122.820 -0.021 0.000 2.249 28 A HA 0.525 4.844 4.320 -0.002 0.000 0.314 28 A C 0.680 178.258 177.584 -0.011 0.000 1.290 28 A CA -0.487 51.539 52.037 -0.019 0.000 0.893 28 A CB 0.795 19.785 19.000 -0.018 0.000 1.165 28 A HN 0.040 nan 8.150 nan 0.000 0.530 29 D N 1.032 121.427 120.400 -0.009 0.000 2.117 29 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 29 D C -0.013 176.290 176.300 0.005 0.000 0.987 29 D CA 1.624 55.624 54.000 -0.000 0.000 0.829 29 D CB 0.234 41.037 40.800 0.004 0.000 0.961 29 D HN 0.601 nan 8.370 nan 0.000 0.460 30 D N -0.764 119.639 120.400 0.006 0.000 2.374 30 D HA 0.266 4.905 4.640 -0.002 0.000 0.239 30 D C -0.394 175.912 176.300 0.010 0.000 0.991 30 D CA -0.348 53.660 54.000 0.014 0.000 0.960 30 D CB 1.493 42.306 40.800 0.022 0.000 1.284 30 D HN -0.274 nan 8.370 nan 0.000 0.512 31 T N 0.540 115.104 114.554 0.017 0.000 2.743 31 T HA 0.427 4.776 4.350 -0.002 0.000 0.293 31 T C -0.113 174.597 174.700 0.018 0.000 0.945 31 T CA -0.456 61.652 62.100 0.013 0.000 1.030 31 T CB 0.660 69.537 68.868 0.016 0.000 0.912 31 T HN 0.024 nan 8.240 nan 0.000 0.483 32 V N 5.752 125.670 119.914 0.007 0.000 2.407 32 V HA 0.495 4.614 4.120 -0.002 0.000 0.291 32 V C -0.247 175.845 176.094 -0.002 0.000 1.018 32 V CA -0.857 61.447 62.300 0.007 0.000 0.842 32 V CB 1.230 33.053 31.823 -0.001 0.000 0.996 32 V HN 0.729 nan 8.190 nan 0.000 0.426 33 L N 3.586 124.807 121.223 -0.003 0.000 2.330 33 L HA 0.594 4.933 4.340 -0.002 0.000 0.271 33 L C 0.651 177.508 176.870 -0.022 0.000 1.013 33 L CA -0.804 54.026 54.840 -0.016 0.000 0.816 33 L CB 2.075 44.118 42.059 -0.028 0.000 1.287 33 L HN 0.834 nan 8.230 nan 0.000 0.435 34 E N 0.633 120.817 120.200 -0.026 0.000 2.438 34 E HA -0.058 4.291 4.350 -0.002 0.000 0.261 34 E C -0.378 176.199 176.600 -0.039 0.000 1.103 34 E CA -0.617 55.767 56.400 -0.028 0.000 0.959 34 E CB 0.588 30.273 29.700 -0.026 0.000 0.958 34 E HN 0.433 nan 8.360 nan 0.000 0.447 35 E N 2.374 122.551 120.200 -0.038 0.000 2.652 35 E HA -0.041 4.308 4.350 -0.002 0.000 0.255 35 E C -0.588 175.977 176.600 -0.060 0.000 0.952 35 E CA 0.919 57.289 56.400 -0.050 0.000 0.947 35 E CB 0.061 29.735 29.700 -0.043 0.000 0.912 35 E HN 0.532 nan 8.360 nan 0.000 0.489 36 M N 2.320 121.870 119.600 -0.083 0.000 2.471 36 M HA 0.335 4.814 4.480 -0.002 0.000 0.284 36 M C -0.989 175.235 176.300 -0.126 0.000 1.203 36 M CA -0.640 54.603 55.300 -0.096 0.000 0.915 36 M CB 1.649 34.186 32.600 -0.105 0.000 1.734 36 M HN 0.285 nan 8.290 nan 0.000 0.485 37 N N 3.040 121.680 118.700 -0.100 0.000 3.188 37 N HA 0.362 5.101 4.740 -0.002 0.000 0.279 37 N C -1.245 174.199 175.510 -0.110 0.000 1.213 37 N CA -0.319 52.682 53.050 -0.082 0.000 1.138 37 N CB 0.400 38.866 38.487 -0.035 0.000 1.417 37 N HN 0.658 nan 8.380 nan 0.000 0.526 38 L N 2.701 123.773 121.223 -0.251 0.000 2.461 38 L HA 0.280 4.619 4.340 -0.002 0.000 0.272 38 L C -1.545 175.265 176.870 -0.101 0.000 1.197 38 L CA -1.453 53.192 54.840 -0.324 0.000 0.836 38 L CB 0.186 41.756 42.059 -0.814 0.000 1.105 38 L HN 0.325 nan 8.230 nan 0.000 0.477 39 P HA 0.352 nan 4.420 nan 0.000 0.274 39 P C 0.005 177.438 177.300 0.220 0.000 1.237 39 P CA 0.119 63.279 63.100 0.100 0.000 0.793 39 P CB 1.165 32.898 31.700 0.055 0.000 0.977 40 G N -1.418 107.531 108.800 0.249 0.000 2.655 40 G HA2 0.299 4.258 3.960 -0.002 0.000 0.680 40 G HA3 0.299 4.258 3.960 -0.002 0.000 0.680 40 G C -0.412 174.680 174.900 0.321 0.000 1.302 40 G CA -0.276 44.975 45.100 0.252 0.000 0.872 40 G HN 0.674 nan 8.290 nan 0.000 0.540 41 K N -0.237 120.267 120.400 0.173 0.000 2.219 41 K HA 0.727 5.046 4.320 -0.002 0.000 0.258 41 K C 0.489 177.105 176.600 0.026 0.000 1.008 41 K CA 0.923 57.225 56.287 0.026 0.000 0.928 41 K CB 0.538 33.006 32.500 -0.052 0.000 0.983 41 K HN 2.022 nan 8.250 nan 0.000 0.484 42 W N -2.931 118.218 121.300 -0.252 0.000 3.005 42 W HA 0.698 5.357 4.660 -0.001 0.000 0.343 42 W C -0.651 175.723 176.519 -0.241 0.000 1.243 42 W CA -0.528 56.557 57.345 -0.433 0.000 1.186 42 W CB 0.423 29.311 29.460 -0.952 0.000 1.453 42 W HN 0.914 nan 8.180 nan 0.000 0.575 43 K N 1.699 122.154 120.400 0.093 0.000 2.422 43 K HA 0.721 5.040 4.320 -0.002 0.000 0.251 43 K C -3.031 173.729 176.600 0.268 0.000 0.933 43 K CA -1.557 54.748 56.287 0.031 0.000 0.798 43 K CB 1.367 33.856 32.500 -0.020 0.000 1.238 43 K HN 0.320 nan 8.250 nan 0.000 0.428 44 P HA 0.386 nan 4.420 nan 0.000 0.275 44 P C -0.986 176.393 177.300 0.132 0.000 1.228 44 P CA -0.185 63.068 63.100 0.255 0.000 0.786 44 P CB 0.925 32.757 31.700 0.220 0.000 0.927 45 K N 1.704 122.174 120.400 0.116 0.000 2.551 45 K HA 0.518 4.837 4.320 -0.002 0.000 0.269 45 K C -1.159 175.502 176.600 0.101 0.000 0.949 45 K CA -0.743 55.600 56.287 0.093 0.000 0.849 45 K CB 1.467 34.020 32.500 0.088 0.000 1.411 45 K HN 0.287 nan 8.250 nan 0.000 0.432 46 M N 4.436 124.108 119.600 0.120 0.000 2.436 46 M HA 0.496 4.975 4.480 -0.002 0.000 0.331 46 M C -0.234 176.231 176.300 0.275 0.000 1.135 46 M CA -0.774 54.646 55.300 0.199 0.000 0.987 46 M CB 0.898 33.598 32.600 0.166 0.000 1.687 46 M HN 0.610 nan 8.290 nan 0.000 0.445 47 I N -0.882 119.852 120.570 0.273 0.000 2.730 47 I HA 0.977 5.146 4.170 -0.002 0.000 0.298 47 I C -0.209 175.771 176.117 -0.229 0.000 1.089 47 I CA -0.854 60.515 61.300 0.114 0.000 1.041 47 I CB 2.425 40.438 38.000 0.022 0.000 1.235 47 I HN 0.641 nan 8.210 nan 0.000 0.423 48 G N 2.052 110.426 108.800 -0.711 0.000 2.448 48 G HA2 0.803 4.762 3.960 -0.002 0.000 0.324 48 G HA3 0.803 4.762 3.960 -0.002 0.000 0.324 48 G C -0.655 173.882 174.900 -0.606 0.000 1.203 48 G CA -0.505 43.741 45.100 -1.422 0.000 0.954 48 G HN 1.138 nan 8.290 nan 0.000 0.480 49 G N -0.286 108.238 108.800 -0.459 0.000 2.772 49 G HA2 0.464 4.423 3.960 -0.002 0.000 0.284 49 G HA3 0.464 4.423 3.960 -0.002 0.000 0.284 49 G C -0.801 173.998 174.900 -0.168 0.000 1.217 49 G CA -0.950 44.007 45.100 -0.238 0.000 0.831 49 G HN 0.703 nan 8.290 nan 0.000 0.523 50 I N 1.769 122.277 120.570 -0.102 0.000 2.668 50 I HA 0.304 4.473 4.170 -0.002 0.000 0.285 50 I C 1.539 177.623 176.117 -0.055 0.000 1.168 50 I CA 2.035 63.296 61.300 -0.065 0.000 1.424 50 I CB 0.734 38.707 38.000 -0.046 0.000 1.377 50 I HN 1.182 nan 8.210 nan 0.000 0.560 51 G N 3.625 112.405 108.800 -0.033 0.000 2.234 51 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.235 51 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.235 51 G C 0.505 175.409 174.900 0.007 0.000 0.997 51 G CA -0.201 44.892 45.100 -0.012 0.000 0.623 51 G HN 1.498 nan 8.290 nan 0.000 0.514 52 G N -1.201 107.587 108.800 -0.020 0.000 2.255 52 G HA2 0.418 4.377 3.960 -0.002 0.000 0.216 52 G HA3 0.418 4.377 3.960 -0.002 0.000 0.216 52 G C -0.729 174.133 174.900 -0.063 0.000 1.307 52 G CA -0.104 45.029 45.100 0.055 0.000 1.162 52 G HN 1.051 nan 8.290 nan 0.000 0.494 53 F N 0.994 120.947 119.950 0.004 0.000 2.507 53 F HA 0.819 5.345 4.527 -0.001 0.000 0.327 53 F C 0.915 176.718 175.800 0.005 0.000 1.068 53 F CA -0.442 57.562 58.000 0.005 0.000 0.965 53 F CB 1.865 40.870 39.000 0.007 0.000 1.192 53 F HN 0.630 nan 8.300 nan 0.000 0.476 54 I N -0.969 119.698 120.570 0.160 0.000 2.785 54 I HA 0.606 4.775 4.170 -0.002 0.000 0.302 54 I C -1.365 174.821 176.117 0.116 0.000 1.069 54 I CA -1.167 60.195 61.300 0.104 0.000 1.045 54 I CB 2.220 40.245 38.000 0.042 0.000 1.236 54 I HN 0.399 nan 8.210 nan 0.000 0.429 55 K N 4.027 124.475 120.400 0.079 0.000 2.227 55 K HA 0.615 4.934 4.320 -0.002 0.000 0.280 55 K C -0.553 176.070 176.600 0.039 0.000 1.041 55 K CA -0.650 55.677 56.287 0.067 0.000 0.905 55 K CB 1.826 34.356 32.500 0.051 0.000 1.068 55 K HN 0.592 nan 8.250 nan 0.000 0.470 56 V N -0.212 119.729 119.914 0.044 0.000 3.102 56 V HA 0.588 4.707 4.120 -0.002 0.000 0.312 56 V C -0.857 175.241 176.094 0.006 0.000 1.135 56 V CA -1.333 60.977 62.300 0.017 0.000 1.022 56 V CB 1.980 33.825 31.823 0.036 0.000 1.056 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 R N 1.623 122.089 120.500 -0.057 0.000 2.343 57 R HA 0.471 4.810 4.340 -0.002 0.000 0.320 57 R C -0.737 175.558 176.300 -0.010 0.000 0.956 57 R CA -0.466 55.561 56.100 -0.121 0.000 0.836 57 R CB 1.962 31.874 30.300 -0.646 0.000 1.151 57 R HN 0.898 nan 8.270 nan 0.000 0.450 58 Q N 3.470 123.298 119.800 0.048 0.000 2.314 58 Q HA 0.172 4.511 4.340 -0.002 0.000 0.257 58 Q C -1.370 174.627 176.000 -0.006 0.000 0.975 58 Q CA -0.256 55.588 55.803 0.068 0.000 0.933 58 Q CB 0.608 29.393 28.738 0.077 0.000 1.195 58 Q HN 0.497 nan 8.270 nan 0.000 0.426 59 Y N 2.441 122.810 120.300 0.115 0.000 2.352 59 Y HA 0.313 4.862 4.550 -0.001 0.000 0.339 59 Y C -0.175 175.772 175.900 0.078 0.000 0.992 59 Y CA -0.752 57.418 58.100 0.117 0.000 1.100 59 Y CB 1.526 40.035 38.460 0.081 0.000 1.192 59 Y HN 0.584 nan 8.280 nan 0.000 0.458 60 D N 2.517 123.039 120.400 0.203 0.000 2.217 60 D HA 0.169 4.808 4.640 -0.002 0.000 0.248 60 D C -0.358 176.012 176.300 0.116 0.000 1.008 60 D CA -0.254 53.823 54.000 0.128 0.000 0.914 60 D CB 1.297 42.147 40.800 0.083 0.000 1.182 60 D HN 0.467 nan 8.370 nan 0.000 0.451 61 Q N 0.441 120.291 119.800 0.082 0.000 2.452 61 Q HA -0.161 4.178 4.340 -0.002 0.000 0.318 61 Q C -0.690 175.347 176.000 0.062 0.000 1.386 61 Q CA 0.638 56.479 55.803 0.063 0.000 0.872 61 Q CB -1.013 27.757 28.738 0.054 0.000 1.151 61 Q HN 0.418 nan 8.270 nan 0.000 0.417 62 I N 1.557 122.164 120.570 0.061 0.000 2.304 62 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 62 I C -1.884 174.247 176.117 0.024 0.000 1.018 62 I CA -2.294 59.030 61.300 0.039 0.000 1.260 62 I CB 0.963 38.980 38.000 0.029 0.000 1.390 62 I HN -0.110 nan 8.210 nan 0.000 0.475 63 P HA 0.330 nan 4.420 nan 0.000 0.271 63 P C -0.732 176.572 177.300 0.007 0.000 1.216 63 P CA -0.052 63.056 63.100 0.014 0.000 0.771 63 P CB 0.847 32.553 31.700 0.011 0.000 0.864 64 I N 2.092 122.669 120.570 0.012 0.000 2.619 64 I HA 0.319 4.488 4.170 -0.002 0.000 0.292 64 I C -0.096 176.033 176.117 0.019 0.000 1.100 64 I CA -1.057 60.249 61.300 0.009 0.000 1.043 64 I CB 2.064 40.069 38.000 0.009 0.000 1.239 64 I HN 0.224 nan 8.210 nan 0.000 0.420 65 E N 5.633 125.844 120.200 0.018 0.000 2.133 65 E HA 0.594 4.943 4.350 -0.002 0.000 0.274 65 E C -0.765 175.858 176.600 0.038 0.000 0.930 65 E CA -0.142 56.277 56.400 0.031 0.000 0.770 65 E CB 1.900 31.612 29.700 0.021 0.000 1.104 65 E HN 0.381 nan 8.360 nan 0.000 0.403 66 I N 2.617 123.225 120.570 0.063 0.000 2.390 66 I HA 0.174 4.343 4.170 -0.002 0.000 0.283 66 I C -0.295 175.882 176.117 0.099 0.000 1.016 66 I CA -0.769 60.563 61.300 0.054 0.000 1.151 66 I CB 1.039 39.055 38.000 0.026 0.000 1.293 66 I HN 0.619 nan 8.210 nan 0.000 0.458 67 C N 4.957 124.308 119.300 0.084 0.000 4.268 67 C HA -0.165 4.294 4.460 -0.002 0.000 0.299 67 C C 1.638 176.742 174.990 0.191 0.000 1.429 67 C CA 0.549 59.640 59.018 0.121 0.000 2.018 67 C CB -2.621 25.188 27.740 0.114 0.000 1.277 67 C HN 1.307 nan 8.230 nan 0.000 0.767 68 G N -1.264 107.602 108.800 0.109 0.000 2.184 68 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.264 68 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.264 68 G C -0.306 174.572 174.900 -0.036 0.000 0.975 68 G CA 0.777 45.894 45.100 0.029 0.000 0.642 68 G HN 0.900 nan 8.290 nan 0.000 0.536 69 H N 0.571 119.642 119.070 0.002 0.000 2.489 69 H HA 0.582 5.136 4.556 -0.002 0.000 0.322 69 H C 0.478 175.807 175.328 0.002 0.000 1.091 69 H CA -0.229 55.821 56.048 0.002 0.000 1.291 69 H CB 0.964 30.728 29.762 0.003 0.000 1.436 69 H HN 0.218 nan 8.280 nan 0.000 0.480 70 K N 1.960 122.411 120.400 0.086 0.000 2.205 70 K HA 0.671 4.990 4.320 -0.002 0.000 0.279 70 K C -0.514 176.122 176.600 0.060 0.000 1.027 70 K CA -0.552 55.766 56.287 0.053 0.000 0.932 70 K CB 1.308 33.822 32.500 0.024 0.000 1.032 70 K HN 0.655 nan 8.250 nan 0.000 0.466 71 A N 3.154 126.001 122.820 0.045 0.000 2.527 71 A HA 0.817 5.136 4.320 -0.002 0.000 0.293 71 A C -1.455 176.146 177.584 0.028 0.000 1.117 71 A CA -0.809 51.251 52.037 0.037 0.000 0.723 71 A CB 1.271 20.291 19.000 0.034 0.000 1.313 71 A HN 0.778 nan 8.150 nan 0.000 0.411 72 I N -0.047 120.539 120.570 0.027 0.000 2.680 72 I HA 0.685 4.854 4.170 -0.002 0.000 0.291 72 I C -0.190 175.945 176.117 0.031 0.000 1.244 72 I CA 0.489 61.806 61.300 0.027 0.000 1.042 72 I CB 1.908 39.924 38.000 0.026 0.000 1.277 72 I HN 1.383 nan 8.210 nan 0.000 0.423 73 G N 3.574 112.396 108.800 0.036 0.000 2.341 73 G HA2 0.270 4.229 3.960 -0.002 0.000 0.299 73 G HA3 0.270 4.229 3.960 -0.002 0.000 0.299 73 G C -1.345 173.588 174.900 0.056 0.000 1.274 73 G CA -0.577 44.547 45.100 0.041 0.000 0.853 73 G HN 0.461 nan 8.290 nan 0.000 0.493 74 T N 0.275 114.864 114.554 0.058 0.000 2.851 74 T HA 0.515 4.864 4.350 -0.002 0.000 0.298 74 T C -0.230 174.516 174.700 0.077 0.000 0.977 74 T CA 0.099 62.245 62.100 0.077 0.000 1.126 74 T CB 1.221 70.129 68.868 0.067 0.000 0.916 74 T HN 0.597 nan 8.240 nan 0.000 0.529 75 V N 5.058 125.039 119.914 0.111 0.000 2.588 75 V HA 0.425 4.544 4.120 -0.002 0.000 0.304 75 V C -0.318 175.864 176.094 0.147 0.000 1.042 75 V CA -0.891 61.467 62.300 0.098 0.000 0.877 75 V CB 1.810 33.671 31.823 0.063 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 5.151 126.433 121.223 0.099 0.000 2.289 76 L HA 0.659 4.998 4.340 -0.002 0.000 0.285 76 L C -0.644 176.273 176.870 0.079 0.000 1.049 76 L CA -0.715 54.185 54.840 0.099 0.000 0.804 76 L CB 1.701 43.797 42.059 0.062 0.000 1.195 76 L HN 0.327 nan 8.230 nan 0.000 0.428 77 V N 2.378 122.349 119.914 0.094 0.000 2.448 77 V HA 0.925 5.044 4.120 -0.002 0.000 0.295 77 V C 0.370 176.461 176.094 -0.004 0.000 1.025 77 V CA -0.250 62.074 62.300 0.040 0.000 0.859 77 V CB 1.388 33.245 31.823 0.056 0.000 0.988 77 V HN 1.004 nan 8.190 nan 0.000 0.431 78 G N 5.063 113.853 108.800 -0.016 0.000 2.428 78 G HA2 0.473 4.432 3.960 -0.002 0.000 0.304 78 G HA3 0.473 4.432 3.960 -0.002 0.000 0.304 78 G C -3.163 171.725 174.900 -0.019 0.000 1.303 78 G CA -0.594 44.492 45.100 -0.023 0.000 0.825 78 G HN 0.377 nan 8.290 nan 0.000 0.484 79 P HA 0.184 nan 4.420 nan 0.000 0.225 79 P C 0.269 177.564 177.300 -0.009 0.000 1.768 79 P CA 0.249 63.342 63.100 -0.011 0.000 0.943 79 P CB -0.113 31.583 31.700 -0.006 0.000 1.936 80 T N 1.976 116.523 114.554 -0.012 0.000 2.897 80 T HA 0.245 4.594 4.350 -0.002 0.000 0.294 80 T C -1.289 173.403 174.700 -0.014 0.000 1.004 80 T CA -2.021 60.072 62.100 -0.013 0.000 1.106 80 T CB 0.671 69.530 68.868 -0.014 0.000 0.949 80 T HN 0.048 nan 8.240 nan 0.000 0.520 81 P HA 0.110 nan 4.420 nan 0.000 0.229 81 P C -0.207 177.085 177.300 -0.012 0.000 1.160 81 P CA 0.370 63.463 63.100 -0.012 0.000 0.777 81 P CB 0.223 31.916 31.700 -0.012 0.000 0.814 82 V N 0.173 120.079 119.914 -0.014 0.000 2.888 82 V HA 0.247 4.366 4.120 -0.002 0.000 0.309 82 V C -0.250 175.835 176.094 -0.014 0.000 1.114 82 V CA -1.038 61.254 62.300 -0.013 0.000 0.940 82 V CB 2.158 33.973 31.823 -0.013 0.000 1.021 82 V HN -0.110 nan 8.190 nan 0.000 0.426 83 N N 3.171 121.863 118.700 -0.013 0.000 2.497 83 N HA 0.464 5.203 4.740 -0.002 0.000 0.268 83 N C -0.837 174.666 175.510 -0.012 0.000 1.171 83 N CA 0.177 53.219 53.050 -0.013 0.000 0.948 83 N CB 1.360 39.839 38.487 -0.014 0.000 1.069 83 N HN 0.542 nan 8.380 nan 0.000 0.460 84 I N 3.425 123.989 120.570 -0.012 0.000 2.410 84 I HA 0.260 4.429 4.170 -0.002 0.000 0.286 84 I C -0.305 175.807 176.117 -0.009 0.000 1.009 84 I CA -0.676 60.617 61.300 -0.012 0.000 1.111 84 I CB 1.579 39.571 38.000 -0.014 0.000 1.262 84 I HN 0.169 nan 8.210 nan 0.000 0.443 85 I N 5.699 126.263 120.570 -0.010 0.000 2.301 85 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 85 I C 0.922 177.033 176.117 -0.009 0.000 1.046 85 I CA 0.104 61.400 61.300 -0.008 0.000 1.282 85 I CB 0.553 38.547 38.000 -0.010 0.000 1.409 85 I HN 0.586 nan 8.210 nan 0.000 0.484 86 G N 5.721 114.519 108.800 -0.004 0.000 2.531 86 G HA2 0.381 4.340 3.960 -0.002 0.000 0.313 86 G HA3 0.381 4.340 3.960 -0.002 0.000 0.313 86 G C 0.892 175.791 174.900 -0.003 0.000 1.238 86 G CA -0.553 44.545 45.100 -0.004 0.000 0.994 86 G HN 0.573 nan 8.290 nan 0.000 0.493 87 R N 0.124 120.622 120.500 -0.002 0.000 2.127 87 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 87 R C 2.427 178.729 176.300 0.003 0.000 1.134 87 R CA 1.481 57.580 56.100 -0.001 0.000 0.975 87 R CB -0.184 30.116 30.300 -0.000 0.000 0.865 87 R HN 0.724 nan 8.270 nan 0.000 0.447 88 N N 1.246 119.951 118.700 0.007 0.000 2.192 88 N HA -0.205 4.534 4.740 -0.002 0.000 0.188 88 N C 1.500 177.017 175.510 0.012 0.000 1.013 88 N CA 1.536 54.593 53.050 0.012 0.000 0.863 88 N CB -0.246 38.252 38.487 0.018 0.000 0.990 88 N HN 0.317 nan 8.380 nan 0.000 0.430 89 L N -0.392 120.836 121.223 0.008 0.000 2.425 89 L HA 0.225 4.564 4.340 -0.002 0.000 0.215 89 L C 2.443 179.311 176.870 -0.003 0.000 1.065 89 L CA -0.032 54.812 54.840 0.007 0.000 0.842 89 L CB -0.152 41.912 42.059 0.008 0.000 1.033 89 L HN -0.028 nan 8.230 nan 0.000 0.474 90 L N 0.379 121.596 121.223 -0.010 0.000 2.042 90 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 90 L C 2.859 179.716 176.870 -0.022 0.000 1.076 90 L CA 2.093 56.920 54.840 -0.023 0.000 0.749 90 L CB -1.052 40.994 42.059 -0.021 0.000 0.893 90 L HN 0.451 nan 8.230 nan 0.000 0.432 91 T N -3.202 111.346 114.554 -0.010 0.000 2.759 91 T HA -0.262 4.087 4.350 -0.002 0.000 0.269 91 T C 1.757 176.457 174.700 0.000 0.000 1.042 91 T CA 1.246 63.343 62.100 -0.005 0.000 1.140 91 T CB -0.358 68.511 68.868 0.001 0.000 0.864 91 T HN 0.399 nan 8.240 nan 0.000 0.455 92 Q N 0.935 120.739 119.800 0.006 0.000 2.167 92 Q HA 0.089 4.428 4.340 -0.002 0.000 0.202 92 Q C 2.323 178.340 176.000 0.028 0.000 0.970 92 Q CA 1.373 57.187 55.803 0.019 0.000 0.855 92 Q CB -0.442 28.310 28.738 0.023 0.000 0.911 92 Q HN 0.875 nan 8.270 nan 0.000 0.438 93 I N -4.158 116.412 120.570 0.001 0.000 3.812 93 I HA 0.373 4.542 4.170 -0.002 0.000 0.320 93 I C 0.768 176.836 176.117 -0.081 0.000 1.276 93 I CA 0.455 61.737 61.300 -0.030 0.000 1.164 93 I CB 0.111 38.037 38.000 -0.123 0.000 1.009 93 I HN 0.120 nan 8.210 nan 0.000 0.431 94 G N 1.292 110.072 108.800 -0.034 0.000 2.149 94 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.235 94 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.235 94 G C 0.113 174.985 174.900 -0.048 0.000 1.018 94 G CA -0.000 45.085 45.100 -0.025 0.000 0.728 94 G HN 0.574 nan 8.290 nan 0.000 0.508 95 C N 2.220 121.487 119.300 -0.056 0.000 2.415 95 C HA 0.835 5.294 4.460 -0.002 0.000 0.369 95 C C 1.123 176.096 174.990 -0.029 0.000 1.279 95 C CA 0.667 59.653 59.018 -0.055 0.000 1.886 95 C CB -0.394 27.309 27.740 -0.062 0.000 2.468 95 C HN 0.999 nan 8.230 nan 0.000 0.553 96 T N 4.593 119.133 114.554 -0.022 0.000 2.916 96 T HA 0.631 4.980 4.350 -0.002 0.000 0.292 96 T C -0.711 173.991 174.700 0.003 0.000 1.055 96 T CA -0.794 61.301 62.100 -0.009 0.000 1.009 96 T CB 1.066 69.928 68.868 -0.011 0.000 1.118 96 T HN 0.599 nan 8.240 nan 0.000 0.497 97 L N 1.864 123.101 121.223 0.024 0.000 2.334 97 L HA 0.575 4.914 4.340 -0.002 0.000 0.277 97 L C -0.434 176.483 176.870 0.077 0.000 1.075 97 L CA -0.786 54.093 54.840 0.064 0.000 0.804 97 L CB 1.032 43.154 42.059 0.105 0.000 1.174 97 L HN 0.757 nan 8.230 nan 0.000 0.438 98 N N 2.841 121.611 118.700 0.115 0.000 2.336 98 N HA 0.714 5.453 4.740 -0.002 0.000 0.290 98 N C -1.238 174.394 175.510 0.203 0.000 1.058 98 N CA -0.514 52.575 53.050 0.065 0.000 0.865 98 N CB 2.001 40.495 38.487 0.011 0.000 1.581 98 N HN 0.404 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574