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 3el4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.826 120.637 119.800 0.018 0.000 2.333 2 Q HA 0.672 5.060 4.340 0.080 0.000 0.265 2 Q C -1.136 174.880 176.000 0.026 0.000 0.989 2 Q CA -0.642 55.173 55.803 0.019 0.000 0.842 2 Q CB 1.032 29.787 28.738 0.027 0.000 1.262 2 Q HN 0.391 nan 8.270 nan 0.000 0.451 3 I N 3.877 124.458 120.570 0.019 0.000 2.362 3 I HA 0.301 4.519 4.170 0.080 0.000 0.289 3 I C 0.424 176.554 176.117 0.022 0.000 0.994 3 I CA -0.796 60.518 61.300 0.023 0.000 1.158 3 I CB 1.831 39.836 38.000 0.007 0.000 1.315 3 I HN 0.691 nan 8.210 nan 0.000 0.451 4 T N 3.524 118.110 114.554 0.053 0.000 2.816 4 T HA 0.495 4.894 4.350 0.080 0.000 0.282 4 T C 0.395 175.074 174.700 -0.036 0.000 0.993 4 T CA -0.624 61.501 62.100 0.041 0.000 0.994 4 T CB 1.358 70.359 68.868 0.221 0.000 1.025 4 T HN 0.484 nan 8.240 nan 0.000 0.529 5 L N -0.113 120.972 121.223 -0.230 0.000 3.017 5 L HA 0.334 4.722 4.340 0.080 0.000 0.255 5 L C 0.827 177.522 176.870 -0.292 0.000 1.247 5 L CA -0.564 54.128 54.840 -0.246 0.000 1.038 5 L CB -0.233 41.666 42.059 -0.266 0.000 1.380 5 L HN 0.761 nan 8.230 nan 0.000 0.548 6 W N 0.894 122.189 121.300 -0.008 0.000 2.519 6 W HA 0.011 4.720 4.660 0.082 0.000 0.266 6 W C 0.938 177.451 176.519 -0.009 0.000 1.253 6 W CA 0.170 57.510 57.345 -0.009 0.000 1.274 6 W CB 0.111 29.567 29.460 -0.006 0.000 1.114 6 W HN -0.013 nan 8.180 nan 0.000 0.596 7 K N -0.178 120.321 120.400 0.164 0.000 2.395 7 K HA 0.402 4.770 4.320 0.080 0.000 0.247 7 K C -0.056 176.566 176.600 0.037 0.000 0.973 7 K CA -1.099 55.245 56.287 0.094 0.000 0.828 7 K CB 1.643 34.199 32.500 0.094 0.000 1.272 7 K HN -0.340 nan 8.250 nan 0.000 0.439 8 R N 2.161 122.673 120.500 0.021 0.000 2.585 8 R HA 0.031 4.420 4.340 0.080 0.000 0.275 8 R C -1.958 174.344 176.300 0.002 0.000 1.018 8 R CA -1.032 55.068 56.100 0.001 0.000 1.072 8 R CB -0.077 30.223 30.300 -0.000 0.000 0.953 8 R HN 0.332 nan 8.270 nan 0.000 0.419 9 P HA 0.059 nan 4.420 nan 0.000 0.237 9 P C -0.675 176.622 177.300 -0.005 0.000 1.788 9 P CA 0.243 63.339 63.100 -0.007 0.000 1.061 9 P CB 0.073 31.762 31.700 -0.019 0.000 1.967 10 L N 2.833 124.057 121.223 0.002 0.000 2.312 10 L HA 0.487 4.875 4.340 0.080 0.000 0.281 10 L C 0.869 177.742 176.870 0.004 0.000 1.070 10 L CA -0.774 54.066 54.840 0.001 0.000 0.805 10 L CB 1.586 43.647 42.059 0.003 0.000 1.174 10 L HN 0.108 nan 8.230 nan 0.000 0.434 11 V N -0.761 119.155 119.914 0.003 0.000 3.160 11 V HA 0.623 4.791 4.120 0.080 0.000 0.310 11 V C -0.216 175.882 176.094 0.007 0.000 1.181 11 V CA -0.661 61.644 62.300 0.007 0.000 1.047 11 V CB 1.941 33.768 31.823 0.008 0.000 1.068 11 V HN 0.622 nan 8.190 nan 0.000 0.441 12 T N 3.608 118.169 114.554 0.011 0.000 2.837 12 T HA 0.734 5.132 4.350 0.080 0.000 0.285 12 T C -0.103 174.604 174.700 0.011 0.000 0.984 12 T CA -0.026 62.080 62.100 0.009 0.000 1.049 12 T CB 0.716 69.590 68.868 0.009 0.000 0.947 12 T HN 0.953 nan 8.240 nan 0.000 0.472 13 I N 0.082 120.655 120.570 0.005 0.000 2.785 13 I HA 0.748 4.966 4.170 0.080 0.000 0.302 13 I C -0.589 175.528 176.117 -0.001 0.000 1.069 13 I CA -1.349 59.954 61.300 0.005 0.000 1.045 13 I CB 2.323 40.324 38.000 0.001 0.000 1.236 13 I HN 0.374 nan 8.210 nan 0.000 0.429 14 R N 5.189 125.689 120.500 -0.000 0.000 2.439 14 R HA 0.754 5.142 4.340 0.080 0.000 0.310 14 R C -1.754 174.539 176.300 -0.011 0.000 0.955 14 R CA -0.653 55.443 56.100 -0.006 0.000 0.853 14 R CB 1.880 32.178 30.300 -0.003 0.000 1.171 14 R HN 0.912 nan 8.270 nan 0.000 0.449 15 I N 2.129 122.686 120.570 -0.021 0.000 2.827 15 I HA 0.352 4.570 4.170 0.080 0.000 0.298 15 I C 0.569 176.661 176.117 -0.041 0.000 1.235 15 I CA 0.052 61.334 61.300 -0.031 0.000 1.021 15 I CB 2.151 40.127 38.000 -0.041 0.000 1.259 15 I HN 0.848 nan 8.210 nan 0.000 0.427 16 G N 4.188 112.961 108.800 -0.045 0.000 2.212 16 G HA2 -0.179 3.829 3.960 0.080 0.000 0.267 16 G HA3 -0.179 3.829 3.960 0.080 0.000 0.267 16 G C 1.073 175.954 174.900 -0.032 0.000 1.002 16 G CA 0.647 45.718 45.100 -0.048 0.000 0.729 16 G HN 2.171 nan 8.290 nan 0.000 0.517 17 G N -1.658 107.128 108.800 -0.024 0.000 2.141 17 G HA2 -0.069 3.939 3.960 0.080 0.000 0.242 17 G HA3 -0.069 3.939 3.960 0.080 0.000 0.242 17 G C 0.064 174.954 174.900 -0.017 0.000 0.982 17 G CA 1.358 46.448 45.100 -0.017 0.000 0.662 17 G HN 1.800 nan 8.290 nan 0.000 0.527 18 Q N -0.504 119.283 119.800 -0.021 0.000 2.423 18 Q HA 0.764 5.152 4.340 0.080 0.000 0.278 18 Q C -0.582 175.407 176.000 -0.018 0.000 1.097 18 Q CA -1.161 54.630 55.803 -0.020 0.000 0.809 18 Q CB 1.481 30.204 28.738 -0.025 0.000 1.391 18 Q HN 0.282 nan 8.270 nan 0.000 0.428 19 L N 1.843 123.057 121.223 -0.014 0.000 2.325 19 L HA 0.802 5.190 4.340 0.080 0.000 0.279 19 L C -0.080 176.782 176.870 -0.013 0.000 1.054 19 L CA -0.216 54.617 54.840 -0.011 0.000 0.804 19 L CB 1.238 43.293 42.059 -0.007 0.000 1.200 19 L HN 0.878 nan 8.230 nan 0.000 0.436 20 K N 2.008 122.401 120.400 -0.012 0.000 2.548 20 K HA 0.611 4.979 4.320 0.080 0.000 0.282 20 K C -1.354 175.241 176.600 -0.009 0.000 1.006 20 K CA -0.807 55.472 56.287 -0.013 0.000 0.892 20 K CB 1.811 34.300 32.500 -0.020 0.000 1.499 20 K HN 0.645 nan 8.250 nan 0.000 0.433 21 E N -0.152 120.043 120.200 -0.009 0.000 2.179 21 E HA 0.737 5.136 4.350 0.080 0.000 0.275 21 E C -0.750 175.845 176.600 -0.008 0.000 0.945 21 E CA -0.597 55.800 56.400 -0.006 0.000 0.792 21 E CB 1.721 31.418 29.700 -0.004 0.000 1.125 21 E HN 0.941 nan 8.360 nan 0.000 0.397 22 A N 3.526 126.342 122.820 -0.007 0.000 2.515 22 A HA 0.579 4.947 4.320 0.080 0.000 0.296 22 A C -1.795 175.784 177.584 -0.009 0.000 1.094 22 A CA -0.767 51.265 52.037 -0.009 0.000 0.718 22 A CB 1.263 20.257 19.000 -0.010 0.000 1.307 22 A HN 0.568 nan 8.150 nan 0.000 0.408 23 L N 1.147 122.363 121.223 -0.012 0.000 2.275 23 L HA 0.543 4.931 4.340 0.080 0.000 0.288 23 L C -0.809 176.051 176.870 -0.017 0.000 1.046 23 L CA -0.270 54.562 54.840 -0.014 0.000 0.805 23 L CB 0.829 42.878 42.059 -0.017 0.000 1.193 23 L HN 0.592 nan 8.230 nan 0.000 0.426 24 L N 4.953 126.165 121.223 -0.018 0.000 2.407 24 L HA 0.257 4.645 4.340 0.080 0.000 0.282 24 L C -0.557 176.298 176.870 -0.025 0.000 1.110 24 L CA -0.052 54.775 54.840 -0.022 0.000 0.863 24 L CB 0.276 42.320 42.059 -0.025 0.000 1.207 24 L HN 0.597 nan 8.230 nan 0.000 0.454 25 D N 1.735 122.121 120.400 -0.024 0.000 2.453 25 D HA 0.118 4.806 4.640 0.080 0.000 0.238 25 D C 1.175 177.460 176.300 -0.025 0.000 1.088 25 D CA -0.435 53.549 54.000 -0.027 0.000 0.854 25 D CB 1.497 42.281 40.800 -0.027 0.000 1.076 25 D HN 0.543 nan 8.370 nan 0.000 0.533 26 T N -0.080 114.458 114.554 -0.026 0.000 3.035 26 T HA 0.026 4.424 4.350 0.080 0.000 0.268 26 T C 1.741 176.428 174.700 -0.021 0.000 1.109 26 T CA 0.725 62.812 62.100 -0.021 0.000 1.119 26 T CB 0.035 68.892 68.868 -0.018 0.000 0.900 26 T HN 0.312 nan 8.240 nan 0.000 0.503 27 G N 0.835 109.618 108.800 -0.028 0.000 2.712 27 G HA2 0.466 4.474 3.960 0.080 0.000 0.212 27 G HA3 0.466 4.474 3.960 0.080 0.000 0.212 27 G C 0.550 175.433 174.900 -0.029 0.000 1.142 27 G CA 0.075 45.157 45.100 -0.029 0.000 0.789 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.512 123.316 122.820 -0.027 0.000 2.301 28 A HA 0.516 4.884 4.320 0.080 0.000 0.298 28 A C 0.715 178.287 177.584 -0.019 0.000 1.185 28 A CA -0.427 51.594 52.037 -0.027 0.000 0.830 28 A CB 0.751 19.735 19.000 -0.027 0.000 1.112 28 A HN 0.067 nan 8.150 nan 0.000 0.508 29 D N 0.836 121.225 120.400 -0.018 0.000 2.162 29 D HA -0.023 4.665 4.640 0.080 0.000 0.203 29 D C -0.009 176.289 176.300 -0.003 0.000 0.967 29 D CA 1.358 55.353 54.000 -0.009 0.000 0.840 29 D CB 0.255 41.051 40.800 -0.006 0.000 0.972 29 D HN 0.616 nan 8.370 nan 0.000 0.482 30 D N -0.310 120.087 120.400 -0.005 0.000 2.414 30 D HA 0.272 4.960 4.640 0.080 0.000 0.241 30 D C -0.303 175.997 176.300 0.000 0.000 1.008 30 D CA -0.276 53.726 54.000 0.003 0.000 1.001 30 D CB 1.608 42.413 40.800 0.009 0.000 1.277 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 T N 0.524 115.083 114.554 0.009 0.000 2.767 31 T HA 0.458 4.857 4.350 0.080 0.000 0.284 31 T C -0.254 174.452 174.700 0.010 0.000 0.973 31 T CA -0.498 61.606 62.100 0.006 0.000 0.996 31 T CB 0.967 69.841 68.868 0.011 0.000 0.927 31 T HN 0.031 nan 8.240 nan 0.000 0.456 32 V N 5.489 125.403 119.914 -0.000 0.000 2.525 32 V HA 0.501 4.670 4.120 0.080 0.000 0.299 32 V C -0.399 175.690 176.094 -0.009 0.000 1.034 32 V CA -0.853 61.446 62.300 -0.001 0.000 0.863 32 V CB 1.451 33.268 31.823 -0.010 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.423 33 L N 2.949 124.166 121.223 -0.010 0.000 2.330 33 L HA 0.617 5.005 4.340 0.080 0.000 0.271 33 L C 0.457 177.310 176.870 -0.028 0.000 1.013 33 L CA -0.858 53.968 54.840 -0.022 0.000 0.816 33 L CB 1.913 43.953 42.059 -0.033 0.000 1.287 33 L HN 0.592 nan 8.230 nan 0.000 0.435 34 E N 0.963 121.144 120.200 -0.032 0.000 2.425 34 E HA 0.027 4.425 4.350 0.080 0.000 0.258 34 E C -0.581 175.992 176.600 -0.045 0.000 1.151 34 E CA -0.451 55.928 56.400 -0.034 0.000 0.958 34 E CB 0.384 30.066 29.700 -0.031 0.000 0.968 34 E HN 0.358 nan 8.360 nan 0.000 0.451 35 E N 1.792 121.964 120.200 -0.048 0.000 2.529 35 E HA -0.008 4.390 4.350 0.080 0.000 0.259 35 E C 0.147 176.709 176.600 -0.064 0.000 0.966 35 E CA 0.855 57.218 56.400 -0.061 0.000 0.937 35 E CB 0.130 29.796 29.700 -0.057 0.000 0.923 35 E HN 0.415 nan 8.360 nan 0.000 0.468 36 M N 0.638 120.189 119.600 -0.082 0.000 2.755 36 M HA 0.336 4.864 4.480 0.080 0.000 0.276 36 M C -1.544 174.690 176.300 -0.110 0.000 1.129 36 M CA -0.977 54.271 55.300 -0.085 0.000 0.832 36 M CB 1.501 34.047 32.600 -0.090 0.000 1.700 36 M HN -0.050 nan 8.290 nan 0.000 0.518 37 N N 2.088 120.734 118.700 -0.090 0.000 2.444 37 N HA 0.658 5.446 4.740 0.080 0.000 0.271 37 N C -1.495 173.922 175.510 -0.154 0.000 1.069 37 N CA -0.076 52.925 53.050 -0.081 0.000 0.965 37 N CB 1.498 39.969 38.487 -0.028 0.000 1.092 37 N HN 0.569 nan 8.380 nan 0.000 0.476 38 L N 3.273 124.347 121.223 -0.249 0.000 2.408 38 L HA 0.477 4.865 4.340 0.080 0.000 0.268 38 L C -2.012 174.784 176.870 -0.123 0.000 0.986 38 L CA -1.813 52.798 54.840 -0.381 0.000 0.820 38 L CB 2.553 44.016 42.059 -0.993 0.000 1.303 38 L HN 0.282 nan 8.230 nan 0.000 0.411 39 P HA 0.297 nan 4.420 nan 0.000 0.270 39 P C 0.031 177.455 177.300 0.207 0.000 1.223 39 P CA 0.346 63.499 63.100 0.089 0.000 0.785 39 P CB 1.034 32.761 31.700 0.045 0.000 0.923 40 G N -1.225 107.706 108.800 0.218 0.000 2.661 40 G HA2 0.302 4.310 3.960 0.080 0.000 0.685 40 G HA3 0.302 4.310 3.960 0.080 0.000 0.685 40 G C -0.530 174.537 174.900 0.278 0.000 1.298 40 G CA -0.242 44.998 45.100 0.234 0.000 0.855 40 G HN 0.713 nan 8.290 nan 0.000 0.560 41 K N 0.220 120.696 120.400 0.127 0.000 2.118 41 K HA 0.757 5.126 4.320 0.080 0.000 0.264 41 K C 0.450 176.985 176.600 -0.109 0.000 1.000 41 K CA 0.407 56.682 56.287 -0.020 0.000 0.929 41 K CB 0.820 33.256 32.500 -0.107 0.000 1.021 41 K HN 1.774 nan 8.250 nan 0.000 0.463 42 W N -1.405 119.685 121.300 -0.349 0.000 2.799 42 W HA 0.778 5.477 4.660 0.065 0.000 0.349 42 W C -0.366 175.984 176.519 -0.281 0.000 1.100 42 W CA -0.900 56.101 57.345 -0.572 0.000 1.174 42 W CB 0.508 29.368 29.460 -1.000 0.000 1.427 42 W HN 0.807 nan 8.180 nan 0.000 0.547 43 K N 1.836 122.252 120.400 0.027 0.000 2.324 43 K HA 0.651 5.019 4.320 0.080 0.000 0.253 43 K C -3.071 173.657 176.600 0.213 0.000 0.932 43 K CA -1.757 54.521 56.287 -0.014 0.000 0.799 43 K CB 1.039 33.518 32.500 -0.034 0.000 1.154 43 K HN 0.296 nan 8.250 nan 0.000 0.425 44 P HA 0.414 nan 4.420 nan 0.000 0.271 44 P C -0.398 176.987 177.300 0.141 0.000 1.216 44 P CA 0.005 63.264 63.100 0.264 0.000 0.771 44 P CB 1.046 32.864 31.700 0.197 0.000 0.864 45 K N 1.747 122.224 120.400 0.129 0.000 2.555 45 K HA 0.788 5.156 4.320 0.080 0.000 0.279 45 K C -1.221 175.438 176.600 0.099 0.000 0.986 45 K CA -0.634 55.710 56.287 0.096 0.000 0.880 45 K CB 1.405 33.957 32.500 0.086 0.000 1.474 45 K HN 0.461 nan 8.250 nan 0.000 0.433 46 M N 1.669 121.336 119.600 0.113 0.000 2.395 46 M HA 0.714 5.242 4.480 0.080 0.000 0.307 46 M C -0.723 175.698 176.300 0.202 0.000 1.091 46 M CA -1.062 54.336 55.300 0.163 0.000 0.919 46 M CB 1.742 34.450 32.600 0.180 0.000 1.662 46 M HN 0.771 nan 8.290 nan 0.000 0.440 47 I N -0.916 119.756 120.570 0.170 0.000 2.730 47 I HA 0.993 5.211 4.170 0.080 0.000 0.298 47 I C -0.442 175.536 176.117 -0.232 0.000 1.089 47 I CA -0.856 60.468 61.300 0.040 0.000 1.041 47 I CB 2.258 40.250 38.000 -0.013 0.000 1.235 47 I HN 0.666 nan 8.210 nan 0.000 0.423 48 G N 1.951 110.366 108.800 -0.641 0.000 2.416 48 G HA2 0.744 4.752 3.960 0.080 0.000 0.329 48 G HA3 0.744 4.752 3.960 0.080 0.000 0.329 48 G C -0.590 173.974 174.900 -0.560 0.000 1.173 48 G CA -0.549 43.810 45.100 -1.235 0.000 0.929 48 G HN 1.081 nan 8.290 nan 0.000 0.475 49 G N -0.121 108.426 108.800 -0.421 0.000 3.222 49 G HA2 0.424 4.432 3.960 0.080 0.000 0.263 49 G HA3 0.424 4.432 3.960 0.080 0.000 0.263 49 G C 0.824 175.622 174.900 -0.170 0.000 1.312 49 G CA -0.520 44.446 45.100 -0.223 0.000 0.934 49 G HN 0.620 nan 8.290 nan 0.000 0.577 50 I N 0.031 120.539 120.570 -0.103 0.000 2.286 50 I HA 0.008 4.226 4.170 0.080 0.000 0.248 50 I C 2.116 178.204 176.117 -0.047 0.000 1.115 50 I CA 1.693 62.953 61.300 -0.067 0.000 1.392 50 I CB 0.112 38.083 38.000 -0.048 0.000 1.065 50 I HN 0.472 nan 8.210 nan 0.000 0.418 51 G N -0.027 108.746 108.800 -0.045 0.000 3.337 51 G HA2 0.493 4.502 3.960 0.080 0.000 0.246 51 G HA3 0.493 4.502 3.960 0.080 0.000 0.246 51 G C 0.416 175.317 174.900 0.001 0.000 1.131 51 G CA 0.411 45.501 45.100 -0.017 0.000 0.773 51 G HN 0.690 nan 8.290 nan 0.000 0.544 52 G N -0.709 108.078 108.800 -0.022 0.000 2.316 52 G HA2 0.132 4.140 3.960 0.080 0.000 0.349 52 G HA3 0.132 4.140 3.960 0.080 0.000 0.349 52 G C -1.048 173.823 174.900 -0.048 0.000 1.274 52 G CA -1.161 43.972 45.100 0.054 0.000 1.018 52 G HN 0.144 nan 8.290 nan 0.000 0.486 53 F N 0.676 120.627 119.950 0.002 0.000 2.399 53 F HA 0.821 5.356 4.527 0.013 0.000 0.328 53 F C 1.170 176.972 175.800 0.003 0.000 1.084 53 F CA -0.198 57.804 58.000 0.003 0.000 1.053 53 F CB 1.628 40.631 39.000 0.005 0.000 1.209 53 F HN 0.639 nan 8.300 nan 0.000 0.502 54 I N -1.377 119.288 120.570 0.158 0.000 3.074 54 I HA 0.596 4.814 4.170 0.080 0.000 0.310 54 I C -1.512 174.665 176.117 0.100 0.000 1.153 54 I CA -1.306 60.051 61.300 0.094 0.000 0.993 54 I CB 2.480 40.499 38.000 0.033 0.000 1.237 54 I HN 0.373 nan 8.210 nan 0.000 0.443 55 K N 3.140 123.580 120.400 0.067 0.000 2.211 55 K HA 0.645 5.013 4.320 0.080 0.000 0.275 55 K C -0.607 176.011 176.600 0.031 0.000 1.024 55 K CA -0.681 55.643 56.287 0.061 0.000 0.887 55 K CB 2.010 34.542 32.500 0.052 0.000 1.084 55 K HN 0.571 nan 8.250 nan 0.000 0.463 56 V N -0.218 119.719 119.914 0.038 0.000 3.126 56 V HA 0.592 4.760 4.120 0.080 0.000 0.314 56 V C -0.735 175.363 176.094 0.007 0.000 1.138 56 V CA -1.362 60.942 62.300 0.008 0.000 1.034 56 V CB 1.902 33.740 31.823 0.025 0.000 1.075 56 V HN 0.669 nan 8.190 nan 0.000 0.442 57 R N 1.344 121.813 120.500 -0.051 0.000 2.338 57 R HA 0.496 4.884 4.340 0.080 0.000 0.317 57 R C -0.756 175.569 176.300 0.042 0.000 0.968 57 R CA -0.440 55.614 56.100 -0.076 0.000 0.849 57 R CB 1.874 31.861 30.300 -0.522 0.000 1.128 57 R HN 0.880 nan 8.270 nan 0.000 0.448 58 Q N 3.351 123.196 119.800 0.075 0.000 2.303 58 Q HA 0.221 4.609 4.340 0.080 0.000 0.257 58 Q C -1.440 174.550 176.000 -0.017 0.000 0.941 58 Q CA -0.469 55.377 55.803 0.073 0.000 0.931 58 Q CB 0.779 29.561 28.738 0.074 0.000 1.215 58 Q HN 0.516 nan 8.270 nan 0.000 0.437 59 Y N 2.389 122.758 120.300 0.114 0.000 2.335 59 Y HA 0.315 4.914 4.550 0.081 0.000 0.338 59 Y C -0.130 175.812 175.900 0.070 0.000 0.977 59 Y CA -0.721 57.444 58.100 0.109 0.000 1.114 59 Y CB 1.493 40.005 38.460 0.086 0.000 1.182 59 Y HN 0.573 nan 8.280 nan 0.000 0.463 60 D N 2.162 122.674 120.400 0.185 0.000 2.268 60 D HA 0.169 4.857 4.640 0.080 0.000 0.249 60 D C -0.348 176.018 176.300 0.110 0.000 1.008 60 D CA -0.408 53.663 54.000 0.119 0.000 0.939 60 D CB 1.342 42.186 40.800 0.074 0.000 1.170 60 D HN 0.584 nan 8.370 nan 0.000 0.468 61 Q N 0.037 119.883 119.800 0.077 0.000 2.435 61 Q HA -0.176 4.212 4.340 0.080 0.000 0.312 61 Q C -0.577 175.460 176.000 0.062 0.000 1.333 61 Q CA 0.380 56.219 55.803 0.061 0.000 0.883 61 Q CB -0.674 28.094 28.738 0.051 0.000 1.170 61 Q HN 0.344 nan 8.270 nan 0.000 0.443 62 I N 1.131 121.739 120.570 0.064 0.000 2.315 62 I HA 0.280 4.498 4.170 0.080 0.000 0.291 62 I C -1.934 174.198 176.117 0.025 0.000 1.006 62 I CA -2.339 58.987 61.300 0.043 0.000 1.265 62 I CB 0.785 38.806 38.000 0.034 0.000 1.387 62 I HN -0.062 nan 8.210 nan 0.000 0.475 63 P HA 0.404 nan 4.420 nan 0.000 0.276 63 P C -0.535 176.769 177.300 0.006 0.000 1.230 63 P CA -0.164 62.944 63.100 0.014 0.000 0.776 63 P CB 1.140 32.847 31.700 0.012 0.000 0.888 64 I N 0.895 121.472 120.570 0.011 0.000 2.644 64 I HA 0.315 4.533 4.170 0.080 0.000 0.291 64 I C -1.018 175.109 176.117 0.018 0.000 1.180 64 I CA -0.907 60.398 61.300 0.008 0.000 1.040 64 I CB 2.040 40.043 38.000 0.005 0.000 1.255 64 I HN 0.210 nan 8.210 nan 0.000 0.422 65 E N 7.879 128.088 120.200 0.016 0.000 2.146 65 E HA 0.474 4.872 4.350 0.080 0.000 0.282 65 E C -1.338 175.284 176.600 0.036 0.000 0.989 65 E CA -0.591 55.825 56.400 0.028 0.000 0.799 65 E CB 1.148 30.857 29.700 0.016 0.000 1.088 65 E HN 0.551 nan 8.360 nan 0.000 0.397 66 I N 4.994 125.601 120.570 0.062 0.000 2.359 66 I HA 0.159 4.377 4.170 0.080 0.000 0.284 66 I C -0.086 176.093 176.117 0.103 0.000 1.018 66 I CA -0.798 60.537 61.300 0.058 0.000 1.173 66 I CB 1.279 39.301 38.000 0.037 0.000 1.326 66 I HN 0.753 nan 8.210 nan 0.000 0.462 67 C N 5.751 125.100 119.300 0.081 0.000 4.235 67 C HA -0.189 4.319 4.460 0.080 0.000 0.301 67 C C 1.649 176.746 174.990 0.180 0.000 1.409 67 C CA 0.822 59.905 59.018 0.108 0.000 2.024 67 C CB -2.219 25.578 27.740 0.094 0.000 1.286 67 C HN 1.293 nan 8.230 nan 0.000 0.746 68 G N -0.471 108.387 108.800 0.096 0.000 2.225 68 G HA2 -0.245 3.763 3.960 0.080 0.000 0.254 68 G HA3 -0.245 3.763 3.960 0.080 0.000 0.254 68 G C -0.276 174.575 174.900 -0.081 0.000 0.988 68 G CA 0.754 45.857 45.100 0.006 0.000 0.625 68 G HN 1.005 nan 8.290 nan 0.000 0.527 69 H N 0.277 119.347 119.070 0.001 0.000 2.467 69 H HA 0.651 5.255 4.556 0.080 0.000 0.326 69 H C 0.341 175.670 175.328 0.001 0.000 1.094 69 H CA -0.220 55.830 56.048 0.002 0.000 1.253 69 H CB 1.599 31.362 29.762 0.002 0.000 1.439 69 H HN 0.248 nan 8.280 nan 0.000 0.479 70 K N 1.940 122.389 120.400 0.081 0.000 2.218 70 K HA 0.681 5.050 4.320 0.080 0.000 0.276 70 K C -1.053 175.581 176.600 0.057 0.000 1.022 70 K CA -0.417 55.901 56.287 0.051 0.000 0.946 70 K CB 0.598 33.111 32.500 0.021 0.000 1.000 70 K HN 0.738 nan 8.250 nan 0.000 0.468 71 A N 4.311 127.155 122.820 0.041 0.000 2.572 71 A HA 0.765 5.133 4.320 0.080 0.000 0.295 71 A C -1.410 176.190 177.584 0.027 0.000 1.072 71 A CA -0.829 51.228 52.037 0.035 0.000 0.691 71 A CB 0.997 20.017 19.000 0.033 0.000 1.291 71 A HN 0.623 nan 8.150 nan 0.000 0.404 72 I N 1.300 121.886 120.570 0.026 0.000 2.529 72 I HA 0.622 4.840 4.170 0.080 0.000 0.284 72 I C 0.334 176.468 176.117 0.030 0.000 1.088 72 I CA -0.178 61.138 61.300 0.027 0.000 1.062 72 I CB 2.007 40.022 38.000 0.025 0.000 1.218 72 I HN 1.001 nan 8.210 nan 0.000 0.442 73 G N 3.224 112.045 108.800 0.034 0.000 2.561 73 G HA2 0.410 4.418 3.960 0.080 0.000 0.310 73 G HA3 0.410 4.418 3.960 0.080 0.000 0.310 73 G C -1.215 173.716 174.900 0.052 0.000 1.292 73 G CA -0.413 44.710 45.100 0.038 0.000 0.811 73 G HN 0.270 nan 8.290 nan 0.000 0.482 74 T N 0.363 114.949 114.554 0.053 0.000 2.851 74 T HA 0.503 4.902 4.350 0.080 0.000 0.298 74 T C -0.243 174.501 174.700 0.073 0.000 0.977 74 T CA 0.099 62.242 62.100 0.072 0.000 1.126 74 T CB 1.226 70.131 68.868 0.062 0.000 0.916 74 T HN 0.482 nan 8.240 nan 0.000 0.529 75 V N 4.948 124.925 119.914 0.106 0.000 2.588 75 V HA 0.463 4.631 4.120 0.080 0.000 0.304 75 V C -0.336 175.842 176.094 0.141 0.000 1.042 75 V CA -0.906 61.450 62.300 0.093 0.000 0.877 75 V CB 1.803 33.664 31.823 0.063 0.000 0.996 75 V HN 0.707 nan 8.190 nan 0.000 0.425 76 L N 4.847 126.127 121.223 0.094 0.000 2.307 76 L HA 0.714 5.102 4.340 0.080 0.000 0.284 76 L C -0.705 176.208 176.870 0.072 0.000 1.023 76 L CA -0.807 54.092 54.840 0.097 0.000 0.810 76 L CB 1.875 43.968 42.059 0.057 0.000 1.231 76 L HN 0.324 nan 8.230 nan 0.000 0.423 77 V N 1.996 121.961 119.914 0.085 0.000 2.495 77 V HA 0.940 5.108 4.120 0.080 0.000 0.298 77 V C 0.334 176.415 176.094 -0.021 0.000 1.031 77 V CA -0.220 62.096 62.300 0.025 0.000 0.871 77 V CB 1.461 33.306 31.823 0.037 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.432 78 G N 4.823 113.604 108.800 -0.032 0.000 2.428 78 G HA2 0.476 4.484 3.960 0.080 0.000 0.304 78 G HA3 0.476 4.484 3.960 0.080 0.000 0.304 78 G C -3.234 171.646 174.900 -0.033 0.000 1.303 78 G CA -0.650 44.426 45.100 -0.040 0.000 0.825 78 G HN 0.413 nan 8.290 nan 0.000 0.484 79 P HA 0.218 nan 4.420 nan 0.000 0.256 79 P C -0.243 177.045 177.300 -0.019 0.000 1.688 79 P CA 0.550 63.637 63.100 -0.021 0.000 1.162 79 P CB 0.293 31.984 31.700 -0.015 0.000 1.870 80 T N 2.682 117.223 114.554 -0.021 0.000 2.888 80 T HA 0.464 4.862 4.350 0.080 0.000 0.284 80 T C -1.577 173.111 174.700 -0.020 0.000 1.017 80 T CA -2.229 59.858 62.100 -0.022 0.000 1.022 80 T CB 1.130 69.984 68.868 -0.023 0.000 1.013 80 T HN -0.058 nan 8.240 nan 0.000 0.465 81 P HA 0.084 nan 4.420 nan 0.000 0.216 81 P C 0.343 177.633 177.300 -0.017 0.000 1.150 81 P CA 0.906 63.996 63.100 -0.017 0.000 0.837 81 P CB 0.149 31.838 31.700 -0.018 0.000 0.786 82 T N -3.903 110.640 114.554 -0.019 0.000 2.843 82 T HA 0.317 4.716 4.350 0.080 0.000 0.302 82 T C -0.947 173.742 174.700 -0.019 0.000 1.232 82 T CA -1.089 61.001 62.100 -0.018 0.000 1.009 82 T CB 0.818 69.676 68.868 -0.016 0.000 1.254 82 T HN -0.303 nan 8.240 nan 0.000 0.504 83 N N 1.122 119.811 118.700 -0.018 0.000 2.470 83 N HA 0.427 5.215 4.740 0.080 0.000 0.268 83 N C -0.789 174.710 175.510 -0.017 0.000 1.136 83 N CA -0.159 52.881 53.050 -0.018 0.000 0.961 83 N CB 1.356 39.832 38.487 -0.018 0.000 1.067 83 N HN 0.528 nan 8.380 nan 0.000 0.468 84 V N 3.826 123.730 119.914 -0.017 0.000 2.487 84 V HA 0.342 4.511 4.120 0.080 0.000 0.298 84 V C 0.083 176.169 176.094 -0.014 0.000 1.028 84 V CA -0.820 61.469 62.300 -0.017 0.000 0.860 84 V CB 1.879 33.689 31.823 -0.021 0.000 0.991 84 V HN 0.430 nan 8.190 nan 0.000 0.427 85 I N 4.727 125.289 120.570 -0.013 0.000 2.291 85 I HA 0.433 4.652 4.170 0.080 0.000 0.290 85 I C 0.974 177.084 176.117 -0.012 0.000 1.050 85 I CA 0.336 61.630 61.300 -0.010 0.000 1.245 85 I CB 0.823 38.817 38.000 -0.010 0.000 1.405 85 I HN 0.703 nan 8.210 nan 0.000 0.478 86 G N 5.772 114.567 108.800 -0.008 0.000 2.543 86 G HA2 0.324 4.333 3.960 0.080 0.000 0.290 86 G HA3 0.324 4.333 3.960 0.080 0.000 0.290 86 G C 0.931 175.826 174.900 -0.007 0.000 1.310 86 G CA -0.515 44.580 45.100 -0.010 0.000 1.025 86 G HN 0.573 nan 8.290 nan 0.000 0.502 87 R N 0.156 120.652 120.500 -0.007 0.000 2.159 87 R HA -0.142 4.246 4.340 0.080 0.000 0.237 87 R C 2.387 178.687 176.300 -0.000 0.000 1.131 87 R CA 1.443 57.540 56.100 -0.005 0.000 0.982 87 R CB -0.180 30.117 30.300 -0.004 0.000 0.868 87 R HN 0.710 nan 8.270 nan 0.000 0.453 88 N N 1.216 119.918 118.700 0.004 0.000 2.205 88 N HA -0.194 4.595 4.740 0.080 0.000 0.186 88 N C 1.595 177.110 175.510 0.009 0.000 1.015 88 N CA 1.465 54.520 53.050 0.009 0.000 0.862 88 N CB -0.313 38.183 38.487 0.014 0.000 0.986 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.134 121.093 121.223 0.007 0.000 2.357 89 L HA 0.196 4.584 4.340 0.080 0.000 0.211 89 L C 2.511 179.380 176.870 -0.001 0.000 1.075 89 L CA 0.063 54.907 54.840 0.007 0.000 0.830 89 L CB -0.229 41.835 42.059 0.008 0.000 0.996 89 L HN -0.005 nan 8.230 nan 0.000 0.467 90 L N 0.249 121.467 121.223 -0.008 0.000 2.079 90 L HA -0.206 4.182 4.340 0.080 0.000 0.210 90 L C 2.853 179.713 176.870 -0.018 0.000 1.081 90 L CA 2.026 56.855 54.840 -0.019 0.000 0.752 90 L CB -1.034 41.013 42.059 -0.020 0.000 0.896 90 L HN 0.463 nan 8.230 nan 0.000 0.433 91 T N -3.433 111.116 114.554 -0.008 0.000 2.788 91 T HA -0.240 4.158 4.350 0.080 0.000 0.268 91 T C 1.772 176.471 174.700 -0.001 0.000 1.044 91 T CA 1.048 63.145 62.100 -0.005 0.000 1.139 91 T CB -0.315 68.553 68.868 0.000 0.000 0.867 91 T HN 0.371 nan 8.240 nan 0.000 0.454 92 Q N 0.946 120.749 119.800 0.005 0.000 2.170 92 Q HA 0.019 4.407 4.340 0.080 0.000 0.203 92 Q C 2.364 178.375 176.000 0.019 0.000 0.976 92 Q CA 1.557 57.368 55.803 0.014 0.000 0.858 92 Q CB -0.461 28.289 28.738 0.020 0.000 0.907 92 Q HN 0.867 nan 8.270 nan 0.000 0.433 93 I N -4.129 116.442 120.570 0.002 0.000 3.793 93 I HA 0.332 4.550 4.170 0.080 0.000 0.315 93 I C 0.822 176.912 176.117 -0.045 0.000 1.275 93 I CA 0.531 61.825 61.300 -0.010 0.000 1.214 93 I CB -0.034 37.925 38.000 -0.067 0.000 1.018 93 I HN 0.142 nan 8.210 nan 0.000 0.439 94 G N 1.510 110.294 108.800 -0.026 0.000 2.160 94 G HA2 -0.298 3.710 3.960 0.080 0.000 0.244 94 G HA3 -0.298 3.710 3.960 0.080 0.000 0.244 94 G C 0.200 175.072 174.900 -0.045 0.000 1.022 94 G CA 0.082 45.166 45.100 -0.026 0.000 0.741 94 G HN 0.598 nan 8.290 nan 0.000 0.508 95 C N 1.730 120.998 119.300 -0.053 0.000 2.593 95 C HA 0.827 5.335 4.460 0.080 0.000 0.409 95 C C 1.146 176.118 174.990 -0.029 0.000 1.304 95 C CA 0.865 59.852 59.018 -0.053 0.000 2.007 95 C CB -0.151 27.554 27.740 -0.058 0.000 2.614 95 C HN 1.182 nan 8.230 nan 0.000 0.585 96 T N 4.497 119.037 114.554 -0.023 0.000 2.896 96 T HA 0.576 4.974 4.350 0.080 0.000 0.297 96 T C -0.945 173.757 174.700 0.003 0.000 1.108 96 T CA -0.804 61.290 62.100 -0.009 0.000 1.004 96 T CB 0.933 69.793 68.868 -0.012 0.000 1.159 96 T HN 0.624 nan 8.240 nan 0.000 0.499 97 L N 2.134 123.372 121.223 0.024 0.000 2.307 97 L HA 0.589 4.978 4.340 0.080 0.000 0.282 97 L C -0.168 176.748 176.870 0.076 0.000 1.051 97 L CA -0.895 53.983 54.840 0.063 0.000 0.804 97 L CB 1.078 43.196 42.059 0.098 0.000 1.197 97 L HN 0.695 nan 8.230 nan 0.000 0.431 98 N N 3.698 122.462 118.700 0.106 0.000 2.235 98 N HA 0.666 5.454 4.740 0.080 0.000 0.293 98 N C -1.182 174.437 175.510 0.182 0.000 1.083 98 N CA -0.309 52.771 53.050 0.050 0.000 0.801 98 N CB 2.935 41.423 38.487 0.002 0.000 1.559 98 N HN 0.448 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.575 4.527 0.080 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574