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 2hgj_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKK ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVAQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 K N 2.939 123.320 120.400 -0.032 0.000 2.034 2 K HA 0.348 4.668 4.320 -0.000 0.000 0.225 2 K C -0.815 175.774 176.600 -0.018 0.000 1.190 2 K CA 0.001 56.274 56.287 -0.023 0.000 1.152 2 K CB -0.130 32.360 32.500 -0.017 0.000 1.300 2 K HN 0.549 nan 8.250 nan 0.000 0.268 3 V N 6.242 126.144 119.914 -0.021 0.000 2.387 3 V HA 0.091 4.211 4.120 -0.000 0.000 0.260 3 V C 0.466 176.555 176.094 -0.008 0.000 1.054 3 V CA -0.481 61.811 62.300 -0.013 0.000 0.967 3 V CB 0.219 32.033 31.823 -0.015 0.000 1.036 3 V HN 0.421 nan 8.190 nan 0.000 0.481 4 I N 6.304 126.872 120.570 -0.004 0.000 2.342 4 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 4 I C -0.040 176.078 176.117 0.002 0.000 1.010 4 I CA -0.361 60.938 61.300 -0.001 0.000 1.308 4 I CB 1.037 39.037 38.000 -0.000 0.000 1.400 4 I HN 0.402 nan 8.210 nan 0.000 0.488 5 L N 6.033 127.257 121.223 0.002 0.000 2.295 5 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 5 L C 0.842 177.715 176.870 0.006 0.000 1.035 5 L CA -0.423 54.419 54.840 0.005 0.000 0.806 5 L CB 2.245 44.306 42.059 0.004 0.000 1.214 5 L HN 0.597 nan 8.230 nan 0.000 0.426 6 L N 1.526 122.754 121.223 0.008 0.000 2.296 6 L HA 0.146 4.486 4.340 -0.000 0.000 0.193 6 L C 1.428 178.303 176.870 0.008 0.000 1.123 6 L CA 0.751 55.595 54.840 0.008 0.000 0.805 6 L CB 0.481 42.546 42.059 0.009 0.000 1.004 6 L HN 0.702 nan 8.230 nan 0.000 0.478 7 E N -0.079 120.127 120.200 0.010 0.000 2.437 7 E HA 0.140 4.490 4.350 -0.000 0.000 0.189 7 E C -2.419 174.186 176.600 0.009 0.000 1.054 7 E CA -1.065 55.340 56.400 0.009 0.000 0.874 7 E CB 0.105 29.811 29.700 0.011 0.000 1.011 7 E HN 0.387 nan 8.360 nan 0.000 0.474 8 P HA 0.249 nan 4.420 nan 0.000 0.296 8 P C -0.487 176.816 177.300 0.006 0.000 1.310 8 P CA -0.507 62.598 63.100 0.008 0.000 0.900 8 P CB 1.651 33.356 31.700 0.009 0.000 1.111 9 L N 1.456 122.682 121.223 0.005 0.000 3.410 9 L HA 0.332 4.672 4.340 -0.000 0.000 0.309 9 L C 0.530 177.402 176.870 0.004 0.000 1.254 9 L CA 0.435 55.278 54.840 0.004 0.000 1.048 9 L CB 0.350 42.411 42.059 0.004 0.000 1.442 9 L HN 0.318 nan 8.230 nan 0.000 0.615 10 E N -0.789 119.414 120.200 0.005 0.000 2.208 10 E HA -0.068 4.282 4.350 -0.000 0.000 0.206 10 E C -0.812 175.794 176.600 0.010 0.000 0.829 10 E CA 0.979 57.383 56.400 0.006 0.000 2.100 10 E CB -0.493 29.210 29.700 0.005 0.000 3.628 10 E HN 0.370 nan 8.360 nan 0.000 0.804 11 N N 1.030 119.736 118.700 0.010 0.000 2.813 11 N HA 0.323 5.063 4.740 -0.000 0.000 0.320 11 N C -0.013 175.504 175.510 0.011 0.000 1.315 11 N CA -0.623 52.435 53.050 0.012 0.000 0.871 11 N CB 0.186 38.679 38.487 0.011 0.000 1.241 11 N HN 0.150 nan 8.380 nan 0.000 0.602 12 L N 1.362 122.592 121.223 0.012 0.000 2.717 12 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 12 L C 0.581 177.456 176.870 0.008 0.000 1.329 12 L CA 0.099 54.945 54.840 0.011 0.000 1.202 12 L CB -0.874 41.191 42.059 0.011 0.000 1.425 12 L HN 0.744 nan 8.230 nan 0.000 0.438 13 G N 1.652 110.457 108.800 0.008 0.000 4.331 13 G HA2 0.134 4.094 3.960 -0.000 0.000 0.299 13 G HA3 0.134 4.094 3.960 -0.000 0.000 0.299 13 G C -0.085 174.819 174.900 0.006 0.000 1.158 13 G CA -0.551 44.552 45.100 0.006 0.000 0.916 13 G HN 0.608 nan 8.290 nan 0.000 0.553 14 D N -0.144 120.260 120.400 0.006 0.000 2.341 14 D HA -0.200 4.440 4.640 -0.000 0.000 0.069 14 D C 1.554 177.857 176.300 0.005 0.000 0.872 14 D CA 1.295 55.299 54.000 0.006 0.000 0.288 14 D CB 0.538 41.342 40.800 0.006 0.000 0.770 14 D HN 0.304 nan 8.370 nan 0.000 0.265 15 V N 1.058 120.976 119.914 0.005 0.000 2.932 15 V HA -0.328 3.792 4.120 -0.000 0.000 0.126 15 V C 2.054 178.150 176.094 0.003 0.000 0.513 15 V CA 1.769 64.071 62.300 0.004 0.000 1.211 15 V CB -1.726 30.099 31.823 0.005 0.000 1.399 15 V HN 0.862 nan 8.190 nan 0.000 0.935 16 G N -1.339 107.462 108.800 0.003 0.000 2.421 16 G HA2 0.178 4.138 3.960 -0.000 0.000 0.217 16 G HA3 0.178 4.138 3.960 -0.000 0.000 0.217 16 G C 0.566 175.466 174.900 0.001 0.000 1.143 16 G CA 1.436 46.538 45.100 0.002 0.000 0.784 16 G HN 0.717 nan 8.290 nan 0.000 0.541 17 Q N -2.604 117.196 119.800 0.000 0.000 2.573 17 Q HA 0.636 4.976 4.340 -0.000 0.000 0.388 17 Q C -1.521 174.478 176.000 -0.003 0.000 0.613 17 Q CA -0.673 55.129 55.803 -0.002 0.000 0.962 17 Q CB 1.689 30.425 28.738 -0.003 0.000 1.032 17 Q HN 0.052 nan 8.270 nan 0.000 0.466 18 V N 0.390 120.301 119.914 -0.005 0.000 2.823 18 V HA 0.728 4.848 4.120 -0.000 0.000 0.296 18 V C -1.269 174.817 176.094 -0.012 0.000 1.250 18 V CA -0.592 61.703 62.300 -0.008 0.000 0.939 18 V CB 1.831 33.649 31.823 -0.008 0.000 1.062 18 V HN 0.552 nan 8.190 nan 0.000 0.433 19 V N 1.988 121.893 119.914 -0.016 0.000 3.156 19 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 19 V C -1.236 174.838 176.094 -0.033 0.000 1.234 19 V CA -0.993 61.294 62.300 -0.022 0.000 1.065 19 V CB 2.660 34.471 31.823 -0.019 0.000 1.088 19 V HN 0.845 nan 8.190 nan 0.000 0.451 20 D N 0.357 120.730 120.400 -0.046 0.000 2.373 20 D HA 0.535 5.175 4.640 -0.000 0.000 0.227 20 D C -0.223 176.024 176.300 -0.088 0.000 1.091 20 D CA 0.032 53.990 54.000 -0.071 0.000 0.840 20 D CB 1.420 42.171 40.800 -0.081 0.000 1.060 20 D HN 0.296 nan 8.370 nan 0.000 0.502 21 V N 4.576 124.433 119.914 -0.094 0.000 2.843 21 V HA 0.156 4.276 4.120 -0.000 0.000 0.366 21 V C 0.192 176.171 176.094 -0.192 0.000 1.283 21 V CA -0.746 61.498 62.300 -0.094 0.000 1.303 21 V CB -0.985 30.820 31.823 -0.030 0.000 1.418 21 V HN 0.539 nan 8.190 nan 0.000 0.598 22 K N -0.068 120.122 120.400 -0.349 0.000 1.713 22 K HA -0.226 4.094 4.320 -0.000 0.000 0.625 22 K C -1.839 174.527 176.600 -0.390 0.000 2.428 22 K CA 0.354 56.248 56.287 -0.655 0.000 1.796 22 K CB -0.942 30.566 32.500 -1.653 0.000 2.389 22 K HN 0.204 nan 8.250 nan 0.000 0.527 23 P HA -0.280 nan 4.420 nan 0.000 0.224 23 P C 1.263 178.599 177.300 0.061 0.000 1.094 23 P CA 1.980 65.108 63.100 0.046 0.000 0.964 23 P CB -0.148 31.652 31.700 0.166 0.000 0.595 24 G N -1.799 107.011 108.800 0.017 0.000 2.624 24 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.221 24 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.221 24 G C 1.023 175.142 174.900 -1.302 0.000 1.169 24 G CA 1.917 46.802 45.100 -0.359 0.000 0.771 24 G HN 0.452 nan 8.290 nan 0.000 0.598 25 Y N 1.047 120.459 120.300 -1.480 0.000 1.790 25 Y HA -0.334 4.216 4.550 0.000 0.000 0.200 25 Y C 3.280 178.793 175.900 -0.645 0.000 1.089 25 Y CA 1.503 58.974 58.100 -1.049 0.000 0.953 25 Y CB -1.233 36.993 38.460 -0.390 0.000 0.794 25 Y HN 0.319 nan 8.280 nan 0.000 0.558 26 A N 0.200 122.959 122.820 -0.102 0.000 1.859 26 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 26 A C 2.082 179.643 177.584 -0.038 0.000 1.209 26 A CA 2.324 54.333 52.037 -0.047 0.000 0.639 26 A CB -1.272 17.697 19.000 -0.051 0.000 0.835 26 A HN 0.536 nan 8.150 nan 0.000 0.450 27 R N -0.609 119.849 120.500 -0.071 0.000 2.635 27 R HA -0.236 4.104 4.340 -0.000 0.000 0.184 27 R C 1.606 178.007 176.300 0.169 0.000 0.847 27 R CA 2.276 58.395 56.100 0.032 0.000 0.772 27 R CB -0.607 29.717 30.300 0.041 0.000 0.660 27 R HN 0.590 nan 8.270 nan 0.000 0.460 28 N N -0.920 118.018 118.700 0.396 0.000 2.515 28 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 28 N C 0.994 176.773 175.510 0.448 0.000 1.109 28 N CA 0.651 53.943 53.050 0.403 0.000 0.903 28 N CB 0.201 38.881 38.487 0.321 0.000 0.969 28 N HN 0.391 nan 8.380 nan 0.000 0.450 29 Y N -0.405 119.906 120.300 0.017 0.000 2.441 29 Y HA 0.185 4.735 4.550 0.000 0.000 0.288 29 Y C 1.814 177.725 175.900 0.019 0.000 1.118 29 Y CA 0.113 58.219 58.100 0.010 0.000 1.215 29 Y CB -0.154 38.308 38.460 0.003 0.000 1.118 29 Y HN -0.104 nan 8.280 nan 0.000 0.547 30 L N -1.771 119.566 121.223 0.191 0.000 2.653 30 L HA 0.221 4.561 4.340 -0.000 0.000 0.230 30 L C 1.563 178.479 176.870 0.077 0.000 1.055 30 L CA 0.516 55.421 54.840 0.108 0.000 0.880 30 L CB 0.001 42.109 42.059 0.081 0.000 1.195 30 L HN -0.019 nan 8.230 nan 0.000 0.492 31 L N 0.470 121.739 121.223 0.076 0.000 2.638 31 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 31 L C -0.699 176.205 176.870 0.056 0.000 1.099 31 L CA -0.000 54.872 54.840 0.053 0.000 0.883 31 L CB -0.485 41.597 42.059 0.038 0.000 1.136 31 L HN 0.138 nan 8.230 nan 0.000 0.492 32 P HA -0.206 nan 4.420 nan 0.000 0.213 32 P C 1.205 178.533 177.300 0.046 0.000 1.170 32 P CA 1.261 64.400 63.100 0.065 0.000 0.898 32 P CB -0.109 31.642 31.700 0.085 0.000 0.787 33 R N 0.084 120.612 120.500 0.048 0.000 2.261 33 R HA -0.185 4.155 4.340 -0.000 0.000 0.241 33 R C 1.302 177.618 176.300 0.028 0.000 1.113 33 R CA 2.140 58.261 56.100 0.034 0.000 0.908 33 R CB -1.999 28.324 30.300 0.038 0.000 0.938 33 R HN 0.493 nan 8.270 nan 0.000 0.427 34 G N -0.648 108.170 108.800 0.030 0.000 2.314 34 G HA2 0.134 4.094 3.960 -0.000 0.000 0.286 34 G HA3 0.134 4.094 3.960 -0.000 0.000 0.286 34 G C -0.347 174.566 174.900 0.021 0.000 1.270 34 G CA -0.792 44.322 45.100 0.023 0.000 1.277 34 G HN 0.103 nan 8.290 nan 0.000 0.635 35 L N -0.494 120.742 121.223 0.022 0.000 3.664 35 L HA 0.713 5.053 4.340 -0.000 0.000 0.341 35 L C 0.910 177.790 176.870 0.017 0.000 1.247 35 L CA 0.952 55.803 54.840 0.019 0.000 1.133 35 L CB -0.632 41.440 42.059 0.022 0.000 1.498 35 L HN 1.741 nan 8.230 nan 0.000 0.628 36 A N -0.979 121.851 122.820 0.017 0.000 2.645 36 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 36 A C -1.351 176.241 177.584 0.015 0.000 1.030 36 A CA 0.103 52.148 52.037 0.014 0.000 0.566 36 A CB 0.554 19.561 19.000 0.012 0.000 1.527 36 A HN -0.213 nan 8.150 nan 0.000 0.684 37 V N -0.908 119.013 119.914 0.011 0.000 3.076 37 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 37 V C -1.465 174.634 176.094 0.007 0.000 1.461 37 V CA -0.523 61.784 62.300 0.011 0.000 1.029 37 V CB 1.960 33.789 31.823 0.010 0.000 1.061 37 V HN 1.324 nan 8.190 nan 0.000 0.474 38 L N 0.759 121.986 121.223 0.006 0.000 2.370 38 L HA 0.813 5.153 4.340 -0.000 0.000 0.266 38 L C 0.945 177.815 176.870 -0.000 0.000 1.002 38 L CA 0.526 55.367 54.840 0.001 0.000 0.818 38 L CB 1.120 43.179 42.059 0.001 0.000 1.325 38 L HN 1.046 nan 8.230 nan 0.000 0.418 39 A N 4.195 127.013 122.820 -0.003 0.000 2.623 39 A HA -0.316 4.004 4.320 -0.000 0.000 0.260 39 A C 0.851 178.434 177.584 -0.001 0.000 1.768 39 A CA 2.769 54.804 52.037 -0.003 0.000 1.052 39 A CB -2.099 16.897 19.000 -0.006 0.000 0.464 39 A HN 1.456 nan 8.150 nan 0.000 0.414 40 T N -1.617 112.936 114.554 -0.001 0.000 0.541 40 T HA -0.120 4.230 4.350 -0.000 0.000 0.774 40 T C 0.443 175.143 174.700 -0.000 0.000 0.992 40 T CA 0.714 62.815 62.100 0.000 0.000 4.077 40 T CB -0.527 68.343 68.868 0.002 0.000 2.303 40 T HN 0.640 nan 8.240 nan 0.000 0.398 41 E N 0.913 121.113 120.200 0.000 0.000 2.110 41 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 41 E C 2.554 179.155 176.600 0.001 0.000 0.988 41 E CA 1.516 57.916 56.400 -0.000 0.000 0.804 41 E CB -0.200 29.500 29.700 0.000 0.000 0.745 41 E HN 0.840 nan 8.360 nan 0.000 0.458 42 S N 1.372 117.072 115.700 0.001 0.000 2.365 42 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 42 S C 1.626 176.227 174.600 0.002 0.000 1.039 42 S CA 1.746 59.947 58.200 0.002 0.000 1.033 42 S CB -0.623 62.578 63.200 0.003 0.000 0.887 42 S HN 0.301 nan 8.310 nan 0.000 0.447 43 N N 1.974 120.675 118.700 0.002 0.000 2.132 43 N HA 0.129 4.870 4.740 -0.000 0.000 0.187 43 N C 1.921 177.432 175.510 0.001 0.000 1.038 43 N CA 1.271 54.322 53.050 0.002 0.000 0.846 43 N CB -0.483 38.005 38.487 0.002 0.000 1.012 43 N HN 0.278 nan 8.380 nan 0.000 0.429 44 L N 1.511 122.734 121.223 -0.000 0.000 2.034 44 L HA -0.295 4.045 4.340 -0.000 0.000 0.217 44 L C 2.590 179.460 176.870 -0.000 0.000 1.077 44 L CA 1.613 56.453 54.840 -0.001 0.000 0.769 44 L CB -0.663 41.395 42.059 -0.002 0.000 0.890 44 L HN 0.250 nan 8.230 nan 0.000 0.435 45 K N 0.361 120.762 120.400 0.000 0.000 1.973 45 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 45 K C 2.237 178.838 176.600 0.001 0.000 1.047 45 K CA 1.538 57.826 56.287 0.001 0.000 0.937 45 K CB -0.319 32.182 32.500 0.001 0.000 0.721 45 K HN 0.222 nan 8.250 nan 0.000 0.440 46 A N 1.557 124.378 122.820 0.002 0.000 1.935 46 A HA -0.294 4.026 4.320 -0.000 0.000 0.224 46 A C 2.121 179.706 177.584 0.002 0.000 1.324 46 A CA 2.333 54.371 52.037 0.002 0.000 0.686 46 A CB -1.196 17.805 19.000 0.003 0.000 0.837 46 A HN 0.524 nan 8.150 nan 0.000 0.481 47 L N -0.710 120.514 121.223 0.002 0.000 1.943 47 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 47 L C 2.254 179.125 176.870 0.002 0.000 1.074 47 L CA 2.901 57.742 54.840 0.002 0.000 0.759 47 L CB -0.823 41.237 42.059 0.001 0.000 0.888 47 L HN 0.380 nan 8.230 nan 0.000 0.433 48 E N 0.385 120.586 120.200 0.001 0.000 2.164 48 E HA -0.322 4.028 4.350 -0.000 0.000 0.206 48 E C 2.119 178.720 176.600 0.002 0.000 1.032 48 E CA 1.601 58.002 56.400 0.001 0.000 0.832 48 E CB -0.990 28.711 29.700 0.001 0.000 0.742 48 E HN 0.709 nan 8.360 nan 0.000 0.460 49 A N 1.081 123.902 122.820 0.002 0.000 1.834 49 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 49 A C 2.243 179.829 177.584 0.003 0.000 1.203 49 A CA 2.011 54.049 52.037 0.002 0.000 0.621 49 A CB -0.649 18.353 19.000 0.002 0.000 0.841 49 A HN 0.187 nan 8.150 nan 0.000 0.446 50 R N -0.713 119.789 120.500 0.003 0.000 2.120 50 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 50 R C 2.040 178.343 176.300 0.005 0.000 1.123 50 R CA 1.264 57.366 56.100 0.004 0.000 0.975 50 R CB -0.472 29.830 30.300 0.004 0.000 0.866 50 R HN 0.619 nan 8.270 nan 0.000 0.446 51 I N 0.353 120.925 120.570 0.004 0.000 2.076 51 I HA -0.359 3.811 4.170 -0.000 0.000 0.237 51 I C 2.778 178.898 176.117 0.005 0.000 1.059 51 I CA 1.407 62.710 61.300 0.005 0.000 1.317 51 I CB -0.395 37.607 38.000 0.004 0.000 1.037 51 I HN 0.199 nan 8.210 nan 0.000 0.398 52 R N 1.308 121.810 120.500 0.004 0.000 2.136 52 R HA -0.297 4.043 4.340 -0.000 0.000 0.242 52 R C 2.325 178.627 176.300 0.005 0.000 1.131 52 R CA 2.323 58.425 56.100 0.004 0.000 0.937 52 R CB -0.576 29.726 30.300 0.003 0.000 0.863 52 R HN 0.399 nan 8.270 nan 0.000 0.435 53 A N 0.780 123.603 122.820 0.004 0.000 1.870 53 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 53 A C 2.144 179.732 177.584 0.006 0.000 1.224 53 A CA 2.253 54.292 52.037 0.004 0.000 0.650 53 A CB -1.095 17.907 19.000 0.004 0.000 0.836 53 A HN 0.617 nan 8.150 nan 0.000 0.454 54 Q N -0.557 119.247 119.800 0.008 0.000 2.135 54 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 54 Q C 2.065 178.072 176.000 0.012 0.000 0.981 54 Q CA 2.290 58.099 55.803 0.011 0.000 0.856 54 Q CB -0.661 28.084 28.738 0.011 0.000 0.902 54 Q HN 0.637 nan 8.270 nan 0.000 0.425 55 A N 0.692 123.518 122.820 0.010 0.000 1.873 55 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 55 A C 1.997 179.588 177.584 0.010 0.000 1.193 55 A CA 2.101 54.144 52.037 0.011 0.000 0.629 55 A CB -0.605 18.399 19.000 0.008 0.000 0.826 55 A HN 0.443 nan 8.150 nan 0.000 0.447 56 K N -0.982 119.422 120.400 0.007 0.000 2.057 56 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 56 K C 2.399 179.001 176.600 0.003 0.000 1.049 56 K CA 1.351 57.640 56.287 0.003 0.000 0.931 56 K CB -0.224 32.277 32.500 0.001 0.000 0.714 56 K HN 0.383 nan 8.250 nan 0.000 0.440 57 R N 0.718 121.221 120.500 0.005 0.000 2.103 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 57 R C 2.378 178.683 176.300 0.008 0.000 1.132 57 R CA 1.411 57.514 56.100 0.005 0.000 0.925 57 R CB -0.360 29.946 30.300 0.010 0.000 0.842 57 R HN 0.134 nan 8.270 nan 0.000 0.430 58 L N 0.123 121.360 121.223 0.022 0.000 1.989 58 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 58 L C 2.641 179.529 176.870 0.030 0.000 1.071 58 L CA 2.015 56.880 54.840 0.043 0.000 0.749 58 L CB -1.479 40.611 42.059 0.052 0.000 0.890 58 L HN 0.314 nan 8.230 nan 0.000 0.431 59 A N -0.160 122.672 122.820 0.020 0.000 1.884 59 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 59 A C 2.264 179.839 177.584 -0.014 0.000 1.197 59 A CA 2.200 54.243 52.037 0.010 0.000 0.637 59 A CB -0.769 18.235 19.000 0.006 0.000 0.827 59 A HN 0.572 nan 8.150 nan 0.000 0.450 60 E N 0.474 120.662 120.200 -0.020 0.000 2.026 60 E HA -0.313 4.037 4.350 -0.000 0.000 0.206 60 E C 2.187 178.740 176.600 -0.078 0.000 1.028 60 E CA 2.056 58.433 56.400 -0.037 0.000 0.845 60 E CB -0.440 29.245 29.700 -0.026 0.000 0.772 60 E HN 0.653 nan 8.360 nan 0.000 0.462 61 R N 1.029 121.472 120.500 -0.095 0.000 2.119 61 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 61 R C 2.432 178.516 176.300 -0.360 0.000 1.146 61 R CA 1.703 57.683 56.100 -0.199 0.000 0.962 61 R CB -0.926 29.267 30.300 -0.179 0.000 0.863 61 R HN 0.237 nan 8.270 nan 0.000 0.442 62 K N 1.158 121.393 120.400 -0.274 0.000 2.034 62 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 62 K C 2.411 178.918 176.600 -0.154 0.000 1.051 62 K CA 2.079 58.240 56.287 -0.211 0.000 0.931 62 K CB -0.442 32.054 32.500 -0.008 0.000 0.715 62 K HN 0.296 nan 8.250 nan 0.000 0.446 63 A N 1.629 124.390 122.820 -0.098 0.000 1.865 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 63 A C 2.017 179.557 177.584 -0.073 0.000 1.191 63 A CA 1.985 53.982 52.037 -0.067 0.000 0.623 63 A CB -0.630 18.344 19.000 -0.044 0.000 0.826 63 A HN 0.384 nan 8.150 nan 0.000 0.444 64 E N 0.131 120.279 120.200 -0.088 0.000 2.085 64 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 64 E C 2.247 178.801 176.600 -0.077 0.000 0.994 64 E CA 1.080 57.437 56.400 -0.072 0.000 0.801 64 E CB -0.436 29.220 29.700 -0.073 0.000 0.743 64 E HN 0.625 nan 8.360 nan 0.000 0.453 65 A N 1.687 124.431 122.820 -0.126 0.000 1.848 65 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 65 A C 2.057 179.611 177.584 -0.050 0.000 1.220 65 A CA 2.030 54.002 52.037 -0.108 0.000 0.645 65 A CB -0.835 18.038 19.000 -0.212 0.000 0.842 65 A HN 0.131 nan 8.150 nan 0.000 0.451 66 E N -0.751 119.423 120.200 -0.044 0.000 2.136 66 E HA -0.267 4.083 4.350 -0.000 0.000 0.208 66 E C 2.149 178.739 176.600 -0.016 0.000 1.035 66 E CA 1.978 58.368 56.400 -0.017 0.000 0.838 66 E CB -0.294 29.397 29.700 -0.014 0.000 0.748 66 E HN 0.432 nan 8.360 nan 0.000 0.459 67 R N -0.025 120.461 120.500 -0.024 0.000 2.094 67 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 67 R C 2.441 178.729 176.300 -0.020 0.000 1.137 67 R CA 1.170 57.258 56.100 -0.021 0.000 0.943 67 R CB -0.983 29.303 30.300 -0.024 0.000 0.850 67 R HN 0.261 nan 8.270 nan 0.000 0.433 68 L N 0.708 121.917 121.223 -0.024 0.000 2.093 68 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 68 L C 2.085 178.945 176.870 -0.015 0.000 1.085 68 L CA 1.650 56.476 54.840 -0.024 0.000 0.755 68 L CB -0.396 41.648 42.059 -0.025 0.000 0.904 68 L HN 0.238 nan 8.230 nan 0.000 0.435 69 K N 0.273 120.671 120.400 -0.003 0.000 2.032 69 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 69 K C 1.803 178.407 176.600 0.007 0.000 1.048 69 K CA 1.398 57.692 56.287 0.012 0.000 0.927 69 K CB -0.437 32.078 32.500 0.024 0.000 0.712 69 K HN 0.149 nan 8.250 nan 0.000 0.441 70 K N 0.794 121.195 120.400 0.001 0.000 1.965 70 K HA -0.052 4.268 4.320 -0.000 0.000 0.214 70 K C 2.264 178.861 176.600 -0.006 0.000 1.046 70 K CA 1.995 58.282 56.287 0.000 0.000 0.944 70 K CB -0.583 31.916 32.500 -0.001 0.000 0.726 70 K HN 0.114 nan 8.250 nan 0.000 0.441 71 I N 1.703 122.265 120.570 -0.014 0.000 2.113 71 I HA -0.384 3.786 4.170 -0.000 0.000 0.242 71 I C 2.427 178.524 176.117 -0.035 0.000 1.057 71 I CA 1.615 62.900 61.300 -0.024 0.000 1.314 71 I CB -0.654 37.326 38.000 -0.034 0.000 1.022 71 I HN 0.152 nan 8.210 nan 0.000 0.408 72 L N 0.165 121.364 121.223 -0.039 0.000 1.961 72 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 72 L C 2.523 179.386 176.870 -0.013 0.000 1.072 72 L CA 1.600 56.413 54.840 -0.045 0.000 0.749 72 L CB -0.904 41.131 42.059 -0.039 0.000 0.889 72 L HN 0.196 nan 8.230 nan 0.000 0.432 73 E N 0.151 120.357 120.200 0.009 0.000 2.219 73 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 73 E C 1.780 178.392 176.600 0.020 0.000 0.998 73 E CA 1.460 57.877 56.400 0.028 0.000 0.818 73 E CB -0.234 29.484 29.700 0.031 0.000 0.741 73 E HN 0.414 nan 8.360 nan 0.000 0.477 74 N N 0.193 118.898 118.700 0.009 0.000 2.083 74 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 74 N C 0.456 175.972 175.510 0.011 0.000 1.047 74 N CA 0.418 53.474 53.050 0.010 0.000 0.845 74 N CB -0.076 38.414 38.487 0.005 0.000 1.025 74 N HN -0.054 nan 8.380 nan 0.000 0.428 75 L N 1.412 122.636 121.223 0.001 0.000 2.503 75 L HA 0.005 4.345 4.340 -0.000 0.000 0.287 75 L C 0.450 177.332 176.870 0.020 0.000 1.252 75 L CA 0.731 55.576 54.840 0.009 0.000 0.835 75 L CB 0.156 42.198 42.059 -0.029 0.000 1.099 75 L HN 0.506 nan 8.230 nan 0.000 0.516 76 T N 1.507 116.088 114.554 0.045 0.000 2.907 76 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 76 T C -0.153 174.581 174.700 0.057 0.000 1.004 76 T CA -0.880 61.246 62.100 0.043 0.000 1.063 76 T CB 1.035 69.927 68.868 0.040 0.000 0.992 76 T HN 0.427 nan 8.240 nan 0.000 0.483 77 L N 1.974 123.219 121.223 0.037 0.000 2.313 77 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 77 L C 0.244 177.127 176.870 0.022 0.000 1.028 77 L CA -1.007 53.853 54.840 0.033 0.000 0.871 77 L CB 0.265 42.321 42.059 -0.006 0.000 1.242 77 L HN 0.835 nan 8.230 nan 0.000 0.434 78 T N 0.416 114.991 114.554 0.036 0.000 2.867 78 T HA 0.837 5.187 4.350 -0.000 0.000 0.282 78 T C -0.361 174.336 174.700 -0.004 0.000 1.000 78 T CA -0.573 61.529 62.100 0.003 0.000 1.042 78 T CB 2.087 70.953 68.868 -0.003 0.000 0.973 78 T HN 0.339 nan 8.240 nan 0.000 0.465 79 I N 2.081 122.637 120.570 -0.023 0.000 2.644 79 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 79 I C -2.969 173.128 176.117 -0.032 0.000 1.180 79 I CA -2.633 58.653 61.300 -0.024 0.000 1.040 79 I CB 2.061 40.046 38.000 -0.025 0.000 1.255 79 I HN 0.368 nan 8.210 nan 0.000 0.422 80 P HA 0.279 nan 4.420 nan 0.000 0.279 80 P C -0.689 176.597 177.300 -0.024 0.000 1.318 80 P CA -0.179 62.906 63.100 -0.025 0.000 0.819 80 P CB 0.574 32.263 31.700 -0.017 0.000 0.927 81 V N 4.383 124.276 119.914 -0.035 0.000 2.716 81 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 81 V C 0.758 176.823 176.094 -0.048 0.000 1.053 81 V CA -0.680 61.595 62.300 -0.041 0.000 0.984 81 V CB 1.700 33.487 31.823 -0.060 0.000 1.021 81 V HN 0.366 nan 8.190 nan 0.000 0.467 82 R N 1.887 122.356 120.500 -0.052 0.000 2.332 82 R HA 0.753 5.093 4.340 -0.000 0.000 0.306 82 R C -0.269 175.882 176.300 -0.247 0.000 1.117 82 R CA 0.582 56.653 56.100 -0.049 0.000 1.108 82 R CB 0.712 31.045 30.300 0.055 0.000 1.126 82 R HN 1.079 nan 8.270 nan 0.000 0.548 83 A N 1.808 124.396 122.820 -0.387 0.000 5.432 83 A HA 0.383 4.703 4.320 -0.000 0.000 0.181 83 A C 0.009 177.307 177.584 -0.476 0.000 0.940 83 A CA -0.063 51.383 52.037 -0.986 0.000 0.828 83 A CB -0.578 17.587 19.000 -1.391 0.000 2.058 83 A HN 0.527 nan 8.150 nan 0.000 1.020 84 G N -0.941 107.598 108.800 -0.434 0.000 2.679 84 G HA2 0.471 4.431 3.960 -0.000 0.000 0.202 84 G HA3 0.471 4.431 3.960 -0.000 0.000 0.202 84 G C -0.311 174.523 174.900 -0.109 0.000 1.566 84 G CA 0.655 45.666 45.100 -0.148 0.000 1.074 84 G HN 0.707 nan 8.290 nan 0.000 0.564 85 E N -0.123 120.042 120.200 -0.058 0.000 3.105 85 E HA 0.461 4.811 4.350 -0.000 0.000 0.219 85 E C -0.153 176.432 176.600 -0.025 0.000 1.064 85 E CA -0.243 56.133 56.400 -0.041 0.000 1.342 85 E CB 0.916 30.604 29.700 -0.021 0.000 1.295 85 E HN 0.311 nan 8.360 nan 0.000 0.438 86 T N -1.437 113.095 114.554 -0.036 0.000 2.659 86 T HA 0.159 4.509 4.350 -0.000 0.000 0.278 86 T C -0.849 173.838 174.700 -0.022 0.000 1.603 86 T CA -1.166 60.931 62.100 -0.005 0.000 1.012 86 T CB 0.501 69.373 68.868 0.006 0.000 1.987 86 T HN -0.182 nan 8.240 nan 0.000 0.429 87 K N 0.868 121.267 120.400 -0.001 0.000 2.586 87 K HA 0.156 4.476 4.320 -0.000 0.000 0.280 87 K C -0.262 176.291 176.600 -0.078 0.000 0.972 87 K CA 0.234 56.516 56.287 -0.008 0.000 1.040 87 K CB -0.086 32.422 32.500 0.013 0.000 0.870 87 K HN 0.301 nan 8.250 nan 0.000 0.497 88 I N 2.048 122.564 120.570 -0.091 0.000 2.677 88 I HA 0.033 4.203 4.170 -0.000 0.000 0.305 88 I C 1.615 177.672 176.117 -0.101 0.000 0.988 88 I CA -0.166 61.010 61.300 -0.207 0.000 1.260 88 I CB 0.426 38.339 38.000 -0.144 0.000 1.410 88 I HN 0.542 nan 8.210 nan 0.000 0.523 89 Y N 2.211 122.519 120.300 0.015 0.000 2.173 89 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 89 Y C 1.679 177.587 175.900 0.013 0.000 1.192 89 Y CA 0.614 58.721 58.100 0.012 0.000 1.176 89 Y CB -0.485 37.980 38.460 0.009 0.000 0.969 89 Y HN 0.677 nan 8.280 nan 0.000 0.519 90 G N -0.958 107.928 108.800 0.143 0.000 2.828 90 G HA2 0.512 4.472 3.960 -0.000 0.000 0.244 90 G HA3 0.512 4.472 3.960 -0.000 0.000 0.244 90 G C -0.952 173.978 174.900 0.050 0.000 1.365 90 G CA -0.287 44.865 45.100 0.086 0.000 1.041 90 G HN 0.136 nan 8.290 nan 0.000 0.560 91 S N -1.904 113.821 115.700 0.041 0.000 2.599 91 S HA 0.592 5.062 4.470 -0.000 0.000 0.287 91 S C -1.072 173.547 174.600 0.033 0.000 1.105 91 S CA -0.707 57.514 58.200 0.036 0.000 0.899 91 S CB 1.954 65.176 63.200 0.036 0.000 1.100 91 S HN 0.529 nan 8.310 nan 0.000 0.482 92 V N 1.758 121.697 119.914 0.041 0.000 2.288 92 V HA 0.420 4.540 4.120 -0.000 0.000 0.266 92 V C 0.355 176.475 176.094 0.044 0.000 1.048 92 V CA -0.299 62.026 62.300 0.042 0.000 0.842 92 V CB 0.460 32.322 31.823 0.065 0.000 1.064 92 V HN 0.987 nan 8.190 nan 0.000 0.472 93 T N 3.793 118.364 114.554 0.029 0.000 2.837 93 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 93 T C 1.415 176.125 174.700 0.016 0.000 0.984 93 T CA 0.299 62.415 62.100 0.027 0.000 1.049 93 T CB 1.541 70.421 68.868 0.020 0.000 0.947 93 T HN 0.781 nan 8.240 nan 0.000 0.472 94 A N 4.807 127.640 122.820 0.021 0.000 1.971 94 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 94 A C 2.207 179.776 177.584 -0.026 0.000 1.182 94 A CA 2.404 54.437 52.037 -0.007 0.000 0.649 94 A CB -0.669 18.342 19.000 0.018 0.000 0.818 94 A HN 0.921 nan 8.150 nan 0.000 0.458 95 K N -0.523 119.873 120.400 -0.007 0.000 2.009 95 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 95 K C 1.455 178.047 176.600 -0.014 0.000 1.049 95 K CA 1.865 58.146 56.287 -0.010 0.000 0.929 95 K CB -0.392 32.108 32.500 0.001 0.000 0.714 95 K HN 0.400 nan 8.250 nan 0.000 0.440 96 D N 1.178 121.574 120.400 -0.006 0.000 2.157 96 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 96 D C 1.940 178.228 176.300 -0.019 0.000 1.004 96 D CA 1.866 55.863 54.000 -0.006 0.000 0.854 96 D CB -0.448 40.354 40.800 0.003 0.000 0.936 96 D HN 0.386 nan 8.370 nan 0.000 0.446 97 I N 1.267 121.816 120.570 -0.036 0.000 2.091 97 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 97 I C 2.611 178.694 176.117 -0.056 0.000 1.061 97 I CA 1.295 62.557 61.300 -0.063 0.000 1.317 97 I CB -0.648 37.274 38.000 -0.129 0.000 1.031 97 I HN -0.045 nan 8.210 nan 0.000 0.401 98 A N 1.464 124.251 122.820 -0.055 0.000 1.883 98 A HA -0.356 3.964 4.320 -0.000 0.000 0.222 98 A C 2.116 179.685 177.584 -0.025 0.000 1.339 98 A CA 2.956 54.969 52.037 -0.041 0.000 0.692 98 A CB -1.104 17.879 19.000 -0.028 0.000 0.845 98 A HN 0.583 nan 8.150 nan 0.000 0.467 99 E N 0.369 120.561 120.200 -0.015 0.000 2.077 99 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 99 E C 2.152 178.750 176.600 -0.003 0.000 0.989 99 E CA 1.298 57.694 56.400 -0.006 0.000 0.800 99 E CB -0.842 28.857 29.700 -0.002 0.000 0.746 99 E HN 0.651 nan 8.360 nan 0.000 0.452 100 A N 1.840 124.656 122.820 -0.007 0.000 1.862 100 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 100 A C 2.371 179.963 177.584 0.013 0.000 1.251 100 A CA 2.504 54.540 52.037 -0.000 0.000 0.673 100 A CB -1.306 17.688 19.000 -0.010 0.000 0.843 100 A HN 0.350 nan 8.150 nan 0.000 0.458 101 L N -1.846 119.377 121.223 -0.001 0.000 1.989 101 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 101 L C 2.338 179.215 176.870 0.011 0.000 1.071 101 L CA 2.457 57.301 54.840 0.006 0.000 0.749 101 L CB -1.459 40.570 42.059 -0.049 0.000 0.890 101 L HN 0.357 nan 8.230 nan 0.000 0.431 102 S N -0.090 115.604 115.700 -0.009 0.000 2.470 102 S HA -0.341 4.129 4.470 -0.000 0.000 0.255 102 S C 2.274 176.881 174.600 0.012 0.000 1.058 102 S CA 2.357 60.553 58.200 -0.007 0.000 1.310 102 S CB -0.403 62.792 63.200 -0.008 0.000 1.222 102 S HN 0.593 nan 8.310 nan 0.000 0.431 103 R N -0.285 120.225 120.500 0.016 0.000 2.265 103 R HA 0.189 4.529 4.340 -0.000 0.000 0.194 103 R C 2.139 178.459 176.300 0.034 0.000 0.931 103 R CA 0.479 56.592 56.100 0.022 0.000 1.032 103 R CB -0.228 30.079 30.300 0.012 0.000 0.980 103 R HN 0.411 nan 8.270 nan 0.000 0.497 104 Q N -1.215 118.609 119.800 0.040 0.000 2.123 104 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 104 Q C 1.309 177.354 176.000 0.075 0.000 0.966 104 Q CA 1.533 57.359 55.803 0.039 0.000 0.845 104 Q CB -0.032 28.724 28.738 0.030 0.000 0.907 104 Q HN 0.521 nan 8.270 nan 0.000 0.439 105 H N -3.222 115.839 119.070 -0.015 0.000 3.017 105 H HA 0.321 4.877 4.556 0.000 0.000 0.255 105 H C 0.844 176.164 175.328 -0.012 0.000 0.990 105 H CA 0.310 56.350 56.048 -0.014 0.000 1.205 105 H CB 0.977 30.729 29.762 -0.017 0.000 1.460 105 H HN 0.247 nan 8.280 nan 0.000 0.478 106 G N 0.634 109.508 108.800 0.123 0.000 4.020 106 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.195 106 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.195 106 G C -0.637 174.262 174.900 -0.001 0.000 1.819 106 G CA -0.008 45.125 45.100 0.054 0.000 1.109 106 G HN 0.097 nan 8.290 nan 0.000 0.385 107 V N 3.118 123.004 119.914 -0.046 0.000 2.461 107 V HA 0.552 4.671 4.120 -0.000 0.000 0.275 107 V C 0.310 176.380 176.094 -0.041 0.000 1.047 107 V CA 0.309 62.579 62.300 -0.051 0.000 0.955 107 V CB 1.230 33.005 31.823 -0.080 0.000 0.988 107 V HN 0.435 nan 8.190 nan 0.000 0.471 108 T N 6.825 121.363 114.554 -0.027 0.000 2.799 108 T HA 0.672 5.022 4.350 -0.000 0.000 0.286 108 T C -0.485 174.201 174.700 -0.022 0.000 0.973 108 T CA -0.165 61.922 62.100 -0.021 0.000 1.035 108 T CB 0.979 69.839 68.868 -0.012 0.000 0.932 108 T HN 0.293 nan 8.240 nan 0.000 0.469 109 I N 3.700 124.256 120.570 -0.024 0.000 2.533 109 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 109 I C 0.112 176.221 176.117 -0.014 0.000 1.056 109 I CA -1.184 60.106 61.300 -0.018 0.000 1.057 109 I CB 1.869 39.854 38.000 -0.024 0.000 1.240 109 I HN 0.690 nan 8.210 nan 0.000 0.423 110 D N 7.874 128.272 120.400 -0.002 0.000 2.474 110 D HA -0.025 4.615 4.640 -0.000 0.000 0.232 110 D C -2.106 174.194 176.300 -0.001 0.000 1.177 110 D CA -0.612 53.389 54.000 0.002 0.000 0.876 110 D CB 0.895 41.701 40.800 0.011 0.000 1.208 110 D HN 0.238 nan 8.370 nan 0.000 0.464 111 P HA -0.191 nan 4.420 nan 0.000 0.197 111 P C 1.019 178.326 177.300 0.011 0.000 1.043 111 P CA 0.495 63.596 63.100 -0.000 0.000 0.815 111 P CB 0.162 31.864 31.700 0.003 0.000 0.666 112 K N -0.675 119.734 120.400 0.015 0.000 4.389 112 K HA -0.261 4.059 4.320 -0.000 0.000 0.336 112 K C 1.348 177.966 176.600 0.031 0.000 0.673 112 K CA 2.229 58.529 56.287 0.021 0.000 1.208 112 K CB -2.644 29.868 32.500 0.019 0.000 0.819 112 K HN 0.512 nan 8.250 nan 0.000 0.767 113 R N 2.452 122.974 120.500 0.036 0.000 2.919 113 R HA 0.579 4.919 4.340 -0.000 0.000 0.284 113 R C 0.802 177.149 176.300 0.079 0.000 1.104 113 R CA 0.024 56.155 56.100 0.052 0.000 1.207 113 R CB 0.020 30.351 30.300 0.051 0.000 1.162 113 R HN 0.523 nan 8.270 nan 0.000 0.561 114 L N -4.234 117.066 121.223 0.128 0.000 0.673 114 L HA 0.050 4.390 4.340 -0.000 0.000 0.355 114 L C -1.272 175.733 176.870 0.225 0.000 1.013 114 L CA -0.226 54.770 54.840 0.259 0.000 1.222 114 L CB -0.834 41.343 42.059 0.195 0.000 0.107 114 L HN 0.996 nan 8.230 nan 0.000 0.097 115 A N 2.131 125.152 122.820 0.336 0.000 2.316 115 A HA 0.743 5.063 4.320 -0.000 0.000 0.324 115 A C -0.793 176.893 177.584 0.170 0.000 1.375 115 A CA -0.243 51.867 52.037 0.122 0.000 0.882 115 A CB 1.007 19.955 19.000 -0.087 0.000 1.152 115 A HN 0.550 nan 8.150 nan 0.000 0.512 116 L N 3.501 124.790 121.223 0.109 0.000 2.680 116 L HA 0.383 4.723 4.340 -0.000 0.000 0.260 116 L C -0.281 176.615 176.870 0.044 0.000 0.975 116 L CA -0.258 54.634 54.840 0.087 0.000 0.920 116 L CB 1.104 43.225 42.059 0.103 0.000 1.234 116 L HN 0.712 nan 8.230 nan 0.000 0.429 117 E N 3.180 123.392 120.200 0.021 0.000 2.044 117 E HA 0.078 4.428 4.350 -0.000 0.000 0.209 117 E C -0.137 176.470 176.600 0.011 0.000 0.917 117 E CA 0.885 57.290 56.400 0.009 0.000 0.963 117 E CB 0.038 29.734 29.700 -0.006 0.000 0.919 117 E HN 0.350 nan 8.360 nan 0.000 0.528 118 K N 2.035 122.437 120.400 0.003 0.000 2.270 118 K HA 0.172 4.492 4.320 -0.000 0.000 0.276 118 K C -2.332 174.278 176.600 0.015 0.000 1.023 118 K CA -2.093 54.198 56.287 0.006 0.000 0.955 118 K CB 0.281 32.780 32.500 -0.002 0.000 0.975 118 K HN 0.100 nan 8.250 nan 0.000 0.471 119 P HA -0.091 nan 4.420 nan 0.000 0.267 119 P C -0.544 176.779 177.300 0.038 0.000 1.201 119 P CA -0.121 63.000 63.100 0.035 0.000 0.775 119 P CB 0.569 32.289 31.700 0.033 0.000 0.854 120 I N 2.289 122.897 120.570 0.063 0.000 2.525 120 I HA 0.258 4.428 4.170 -0.000 0.000 0.301 120 I C 0.937 177.124 176.117 0.117 0.000 0.992 120 I CA -0.380 60.966 61.300 0.078 0.000 1.162 120 I CB 1.324 39.392 38.000 0.114 0.000 1.332 120 I HN 0.448 nan 8.210 nan 0.000 0.458 121 K N 4.481 124.953 120.400 0.120 0.000 2.652 121 K HA 0.218 4.538 4.320 -0.000 0.000 0.169 121 K C 0.201 176.858 176.600 0.095 0.000 1.238 121 K CA -0.282 56.061 56.287 0.094 0.000 1.147 121 K CB 0.164 32.693 32.500 0.048 0.000 0.985 121 K HN 0.308 nan 8.250 nan 0.000 0.508 122 E N 1.581 121.880 120.200 0.166 0.000 2.515 122 E HA -0.037 4.313 4.350 -0.000 0.000 0.201 122 E C 0.375 177.064 176.600 0.148 0.000 1.071 122 E CA 0.290 56.784 56.400 0.157 0.000 0.880 122 E CB -0.347 29.465 29.700 0.187 0.000 0.828 122 E HN 0.251 nan 8.360 nan 0.000 0.540 123 L N -0.630 120.651 121.223 0.098 0.000 0.707 123 L HA -0.275 4.065 4.340 -0.000 0.000 0.358 123 L C 0.381 177.198 176.870 -0.089 0.000 1.005 123 L CA 1.837 56.664 54.840 -0.023 0.000 1.219 123 L CB -0.678 41.353 42.059 -0.046 0.000 0.031 123 L HN 0.440 nan 8.230 nan 0.000 0.135 124 G N 2.627 111.310 108.800 -0.194 0.000 2.395 124 G HA2 0.494 4.454 3.960 -0.000 0.000 0.201 124 G HA3 0.494 4.454 3.960 -0.000 0.000 0.201 124 G C -0.820 173.821 174.900 -0.432 0.000 1.206 124 G CA 0.833 45.791 45.100 -0.237 0.000 1.210 124 G HN 2.294 nan 8.290 nan 0.000 0.557 125 E N -0.773 119.091 120.200 -0.561 0.000 2.366 125 E HA 0.777 5.127 4.350 -0.000 0.000 0.278 125 E C -1.660 174.554 176.600 -0.643 0.000 0.923 125 E CA -1.017 55.038 56.400 -0.575 0.000 0.761 125 E CB 1.450 31.011 29.700 -0.232 0.000 1.231 125 E HN 0.934 nan 8.360 nan 0.000 0.443 126 Y N 0.394 120.719 120.300 0.043 0.000 2.581 126 Y HA 0.727 5.277 4.550 0.000 0.000 0.345 126 Y C -0.784 175.169 175.900 0.089 0.000 1.036 126 Y CA -1.365 56.768 58.100 0.055 0.000 1.042 126 Y CB 2.300 40.797 38.460 0.061 0.000 1.289 126 Y HN 0.464 nan 8.280 nan 0.000 0.471 127 V N 3.884 123.947 119.914 0.248 0.000 2.525 127 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 127 V C -0.884 175.279 176.094 0.115 0.000 1.034 127 V CA -0.573 61.844 62.300 0.194 0.000 0.863 127 V CB 1.841 33.733 31.823 0.115 0.000 0.999 127 V HN 0.631 nan 8.190 nan 0.000 0.423 128 L N 2.866 124.107 121.223 0.031 0.000 2.251 128 L HA 0.676 5.016 4.340 -0.000 0.000 0.244 128 L C -0.124 176.162 176.870 -0.973 0.000 1.095 128 L CA -0.289 54.309 54.840 -0.403 0.000 0.910 128 L CB 2.578 44.442 42.059 -0.325 0.000 1.516 128 L HN 0.713 nan 8.230 nan 0.000 0.429 129 T N 0.918 114.993 114.554 -0.799 0.000 2.781 129 T HA 0.542 4.892 4.350 -0.000 0.000 0.305 129 T C -1.289 173.049 174.700 -0.602 0.000 1.001 129 T CA -0.103 61.639 62.100 -0.596 0.000 0.950 129 T CB -0.491 68.222 68.868 -0.258 0.000 0.955 129 T HN 0.284 nan 8.240 nan 0.000 0.471 130 Y N 4.098 124.405 120.300 0.013 0.000 2.345 130 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 130 Y C 0.201 176.108 175.900 0.012 0.000 0.959 130 Y CA -1.783 56.324 58.100 0.012 0.000 1.204 130 Y CB 0.777 39.246 38.460 0.015 0.000 1.135 130 Y HN 0.470 nan 8.280 nan 0.000 0.477 131 K N 3.898 124.363 120.400 0.108 0.000 2.401 131 K HA 0.219 4.539 4.320 -0.000 0.000 0.278 131 K C -2.520 174.135 176.600 0.092 0.000 1.018 131 K CA -1.666 54.665 56.287 0.073 0.000 0.981 131 K CB 0.780 33.298 32.500 0.029 0.000 0.933 131 K HN 0.287 nan 8.250 nan 0.000 0.477 132 P HA 0.051 nan 4.420 nan 0.000 0.223 132 P C -0.729 176.654 177.300 0.139 0.000 1.097 132 P CA 0.628 63.788 63.100 0.099 0.000 0.977 132 P CB 0.404 32.161 31.700 0.095 0.000 0.935 133 H N -0.539 118.544 119.070 0.021 0.000 2.679 133 H HA 0.387 4.943 4.556 -0.000 0.000 0.360 133 H C -1.938 173.397 175.328 0.012 0.000 1.105 133 H CA -1.844 54.212 56.048 0.014 0.000 1.196 133 H CB 1.450 31.218 29.762 0.010 0.000 1.636 133 H HN -0.334 nan 8.280 nan 0.000 0.531 134 P HA -0.343 nan 4.420 nan 0.000 0.231 134 P C -0.059 177.128 177.300 -0.189 0.000 0.982 134 P CA 2.751 65.635 63.100 -0.360 0.000 1.072 134 P CB 0.233 31.602 31.700 -0.550 0.000 0.706 135 E N -2.674 117.425 120.200 -0.168 0.000 2.945 135 E HA 0.244 4.594 4.350 -0.000 0.000 0.196 135 E C -0.364 176.222 176.600 -0.022 0.000 0.965 135 E CA -0.358 55.999 56.400 -0.071 0.000 1.270 135 E CB -0.645 29.019 29.700 -0.060 0.000 1.045 135 E HN 0.235 nan 8.360 nan 0.000 0.474 136 V N -0.751 119.163 119.914 0.001 0.000 2.327 136 V HA 0.655 4.775 4.120 -0.000 0.000 0.272 136 V C -2.859 173.270 176.094 0.059 0.000 1.019 136 V CA -2.156 60.179 62.300 0.059 0.000 0.814 136 V CB 1.592 33.502 31.823 0.144 0.000 1.040 136 V HN -0.082 nan 8.190 nan 0.000 0.440 137 P HA 0.559 nan 4.420 nan 0.000 0.286 137 P C -0.793 176.539 177.300 0.054 0.000 1.261 137 P CA -0.486 62.635 63.100 0.036 0.000 0.821 137 P CB 2.833 34.536 31.700 0.006 0.000 1.013 138 I N 2.886 123.507 120.570 0.085 0.000 2.382 138 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 138 I C -0.316 175.906 176.117 0.175 0.000 1.007 138 I CA -0.539 60.830 61.300 0.116 0.000 1.142 138 I CB 1.091 39.164 38.000 0.122 0.000 1.289 138 I HN 0.224 nan 8.210 nan 0.000 0.453 139 Q N 8.037 127.902 119.800 0.108 0.000 2.274 139 Q HA 0.678 5.018 4.340 -0.000 0.000 0.260 139 Q C -1.527 174.595 176.000 0.204 0.000 0.974 139 Q CA -0.694 55.151 55.803 0.070 0.000 0.876 139 Q CB 2.765 31.475 28.738 -0.047 0.000 1.297 139 Q HN 0.665 nan 8.270 nan 0.000 0.446 140 L N 0.966 122.434 121.223 0.409 0.000 2.469 140 L HA 0.426 4.766 4.340 -0.000 0.000 0.256 140 L C -0.642 176.386 176.870 0.264 0.000 1.006 140 L CA -1.099 53.920 54.840 0.299 0.000 0.832 140 L CB 2.882 45.067 42.059 0.211 0.000 1.421 140 L HN 0.675 nan 8.230 nan 0.000 0.410 141 K N 1.378 121.860 120.400 0.138 0.000 2.183 141 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 141 K C -1.033 175.604 176.600 0.062 0.000 1.113 141 K CA -0.509 55.835 56.287 0.095 0.000 0.949 141 K CB 0.426 32.961 32.500 0.058 0.000 1.365 141 K HN 0.267 nan 8.250 nan 0.000 0.420 142 V N 1.326 121.281 119.914 0.068 0.000 2.311 142 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 142 V C 0.048 176.116 176.094 -0.044 0.000 1.022 142 V CA -0.927 61.380 62.300 0.011 0.000 0.830 142 V CB 0.404 32.234 31.823 0.011 0.000 1.012 142 V HN 0.754 nan 8.190 nan 0.000 0.452 143 S N 3.749 119.417 115.700 -0.053 0.000 2.480 143 S HA 0.774 5.244 4.470 -0.000 0.000 0.286 143 S C -0.615 173.927 174.600 -0.098 0.000 1.180 143 S CA -0.671 57.472 58.200 -0.094 0.000 1.075 143 S CB 1.839 65.004 63.200 -0.059 0.000 0.996 143 S HN 0.702 nan 8.310 nan 0.000 0.487 144 V N 3.910 123.735 119.914 -0.148 0.000 2.760 144 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 144 V C -1.086 174.935 176.094 -0.122 0.000 1.077 144 V CA -0.398 61.831 62.300 -0.117 0.000 0.910 144 V CB 1.991 33.743 31.823 -0.118 0.000 1.008 144 V HN 0.953 nan 8.190 nan 0.000 0.424 145 V N 4.305 124.169 119.914 -0.085 0.000 3.147 145 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 145 V C 0.149 176.205 176.094 -0.064 0.000 1.209 145 V CA -0.403 61.850 62.300 -0.079 0.000 1.023 145 V CB 2.363 34.145 31.823 -0.068 0.000 1.059 145 V HN 1.206 nan 8.190 nan 0.000 0.435 146 A N 2.068 124.848 122.820 -0.066 0.000 2.567 146 A HA 0.209 4.529 4.320 -0.000 0.000 0.240 146 A C 0.633 178.193 177.584 -0.041 0.000 1.053 146 A CA 0.229 52.228 52.037 -0.062 0.000 0.755 146 A CB -0.025 18.934 19.000 -0.069 0.000 0.978 146 A HN 0.929 nan 8.150 nan 0.000 0.507 147 Q N 1.523 121.305 119.800 -0.030 0.000 2.452 147 Q HA 0.271 4.611 4.340 -0.000 0.000 0.214 147 Q C -0.032 175.962 176.000 -0.011 0.000 0.966 147 Q CA 0.624 56.417 55.803 -0.018 0.000 0.964 147 Q CB -0.499 28.233 28.738 -0.009 0.000 0.992 147 Q HN 0.856 nan 8.270 nan 0.000 0.517 148 E N 0.000 120.191 120.200 -0.016 0.000 2.725 148 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 148 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 148 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440