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 2wdj_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 3.739 124.140 120.400 0.001 0.000 2.350 2 K HA 0.594 4.914 4.320 0.000 0.000 0.279 2 K C -0.352 176.241 176.600 -0.013 0.000 1.027 2 K CA -0.288 55.996 56.287 -0.005 0.000 0.969 2 K CB 0.994 33.492 32.500 -0.004 0.000 0.954 2 K HN 0.595 nan 8.250 nan 0.000 0.474 3 V N -0.675 119.227 119.914 -0.020 0.000 3.087 3 V HA 0.533 4.653 4.120 0.000 0.000 0.306 3 V C -0.487 175.590 176.094 -0.028 0.000 1.187 3 V CA -1.198 61.085 62.300 -0.029 0.000 0.999 3 V CB 1.870 33.664 31.823 -0.047 0.000 1.049 3 V HN 0.619 nan 8.190 nan 0.000 0.431 4 I N 3.656 124.209 120.570 -0.028 0.000 2.312 4 I HA 0.392 4.562 4.170 0.000 0.000 0.290 4 I C -0.426 175.671 176.117 -0.032 0.000 1.008 4 I CA -0.453 60.832 61.300 -0.026 0.000 1.226 4 I CB 1.361 39.348 38.000 -0.021 0.000 1.371 4 I HN 0.526 nan 8.210 nan 0.000 0.468 5 L N 7.119 128.324 121.223 -0.031 0.000 2.466 5 L HA 0.344 4.684 4.340 0.000 0.000 0.257 5 L C 0.565 177.417 176.870 -0.029 0.000 1.189 5 L CA 0.370 55.190 54.840 -0.034 0.000 0.813 5 L CB 0.199 42.242 42.059 -0.027 0.000 1.118 5 L HN 0.495 nan 8.230 nan 0.000 0.471 6 L N -0.776 120.428 121.223 -0.032 0.000 2.801 6 L HA 0.396 4.736 4.340 0.000 0.000 0.221 6 L C 0.016 176.872 176.870 -0.023 0.000 1.895 6 L CA -0.812 54.011 54.840 -0.028 0.000 2.760 6 L CB -0.265 41.773 42.059 -0.035 0.000 2.629 6 L HN 0.508 nan 8.230 nan 0.000 0.670 7 E N 4.005 124.191 120.200 -0.024 0.000 3.306 7 E HA -0.074 4.276 4.350 0.000 0.000 0.230 7 E C -2.218 174.378 176.600 -0.007 0.000 0.992 7 E CA -0.801 55.590 56.400 -0.016 0.000 0.938 7 E CB -0.631 29.058 29.700 -0.019 0.000 0.904 7 E HN 0.048 nan 8.360 nan 0.000 0.568 8 P HA -0.066 nan 4.420 nan 0.000 0.267 8 P C -0.499 176.811 177.300 0.016 0.000 1.195 8 P CA 0.520 63.623 63.100 0.004 0.000 0.773 8 P CB 0.569 32.271 31.700 0.003 0.000 0.837 9 L N -0.266 120.971 121.223 0.023 0.000 2.277 9 L HA 0.492 4.832 4.340 0.000 0.000 0.254 9 L C 0.451 177.345 176.870 0.039 0.000 1.044 9 L CA -1.199 53.666 54.840 0.041 0.000 0.842 9 L CB 1.458 43.555 42.059 0.063 0.000 1.422 9 L HN 0.293 nan 8.230 nan 0.000 0.422 10 E N 1.106 121.334 120.200 0.047 0.000 2.301 10 E HA 0.101 4.451 4.350 0.000 0.000 0.275 10 E C -0.288 176.339 176.600 0.044 0.000 1.030 10 E CA -0.029 56.394 56.400 0.039 0.000 0.852 10 E CB 1.033 30.754 29.700 0.035 0.000 1.060 10 E HN 0.637 nan 8.360 nan 0.000 0.401 11 N N 2.050 120.770 118.700 0.034 0.000 2.818 11 N HA -0.231 4.510 4.740 0.000 0.000 0.250 11 N C -1.189 174.346 175.510 0.042 0.000 1.108 11 N CA 1.376 54.447 53.050 0.035 0.000 0.745 11 N CB -1.686 36.824 38.487 0.038 0.000 1.104 11 N HN 0.530 nan 8.380 nan 0.000 0.557 12 L N -5.748 115.497 121.223 0.035 0.000 5.535 12 L HA 0.554 4.894 4.340 0.000 0.000 0.238 12 L C -0.171 176.714 176.870 0.025 0.000 1.179 12 L CA -0.501 54.357 54.840 0.030 0.000 0.842 12 L CB 0.002 42.085 42.059 0.040 0.000 1.542 12 L HN 0.111 nan 8.230 nan 0.000 0.313 13 G N 0.943 109.752 108.800 0.015 0.000 2.677 13 G HA2 0.626 4.586 3.960 0.000 0.000 0.283 13 G HA3 0.626 4.586 3.960 0.000 0.000 0.283 13 G C -1.560 173.343 174.900 0.004 0.000 1.221 13 G CA 0.137 45.244 45.100 0.011 0.000 0.851 13 G HN 0.970 nan 8.290 nan 0.000 0.504 14 D N 0.099 120.501 120.400 0.002 0.000 5.148 14 D HA -0.113 4.527 4.640 0.000 0.000 0.234 14 D C 1.059 177.355 176.300 -0.006 0.000 1.348 14 D CA 0.948 54.947 54.000 -0.002 0.000 1.228 14 D CB -1.187 39.612 40.800 -0.002 0.000 0.664 14 D HN 1.359 nan 8.370 nan 0.000 0.328 15 V N 0.488 120.397 119.914 -0.008 0.000 3.552 15 V HA 0.259 4.379 4.120 0.000 0.000 0.296 15 V C 1.978 178.065 176.094 -0.012 0.000 1.193 15 V CA 1.258 63.551 62.300 -0.012 0.000 1.314 15 V CB 0.302 32.118 31.823 -0.013 0.000 1.053 15 V HN 1.493 nan 8.190 nan 0.000 0.507 16 G N 0.488 109.279 108.800 -0.015 0.000 2.249 16 G HA2 -0.416 3.544 3.960 0.000 0.000 0.269 16 G HA3 -0.416 3.544 3.960 0.000 0.000 0.269 16 G C 0.498 175.390 174.900 -0.013 0.000 0.979 16 G CA 1.268 46.359 45.100 -0.014 0.000 0.644 16 G HN 1.653 nan 8.290 nan 0.000 0.546 17 Q N -0.167 119.626 119.800 -0.011 0.000 2.394 17 Q HA 0.503 4.843 4.340 0.000 0.000 0.248 17 Q C -0.342 175.652 176.000 -0.011 0.000 0.992 17 Q CA -0.315 55.482 55.803 -0.009 0.000 0.888 17 Q CB 1.115 29.849 28.738 -0.006 0.000 1.257 17 Q HN 0.277 nan 8.270 nan 0.000 0.462 18 V N 5.476 125.384 119.914 -0.009 0.000 2.266 18 V HA 0.301 4.421 4.120 0.000 0.000 0.271 18 V C -0.465 175.625 176.094 -0.006 0.000 1.032 18 V CA -0.478 61.816 62.300 -0.010 0.000 0.806 18 V CB 0.967 32.784 31.823 -0.009 0.000 1.052 18 V HN 0.658 nan 8.190 nan 0.000 0.449 19 V N 4.436 124.346 119.914 -0.007 0.000 3.093 19 V HA 0.778 4.898 4.120 0.000 0.000 0.320 19 V C -0.875 175.218 176.094 -0.003 0.000 1.093 19 V CA -0.392 61.907 62.300 -0.000 0.000 1.016 19 V CB 2.436 34.262 31.823 0.004 0.000 1.096 19 V HN 0.924 nan 8.190 nan 0.000 0.452 20 D N 2.455 122.859 120.400 0.007 0.000 2.419 20 D HA 0.655 5.295 4.640 0.000 0.000 0.234 20 D C -0.491 175.827 176.300 0.030 0.000 1.014 20 D CA -0.368 53.638 54.000 0.010 0.000 0.919 20 D CB 1.820 42.627 40.800 0.012 0.000 1.366 20 D HN 0.807 nan 8.370 nan 0.000 0.490 21 V N -3.202 116.735 119.914 0.038 0.000 3.182 21 V HA 0.605 4.725 4.120 0.000 0.000 0.308 21 V C -0.538 175.614 176.094 0.097 0.000 1.240 21 V CA -1.418 60.940 62.300 0.097 0.000 1.063 21 V CB 1.249 33.145 31.823 0.122 0.000 1.076 21 V HN 0.490 nan 8.190 nan 0.000 0.446 22 K N 1.939 122.421 120.400 0.136 0.000 2.416 22 K HA 0.280 4.600 4.320 0.000 0.000 0.283 22 K C -1.924 174.745 176.600 0.115 0.000 1.037 22 K CA -1.003 55.343 56.287 0.098 0.000 0.995 22 K CB 0.895 33.442 32.500 0.078 0.000 0.938 22 K HN 0.491 nan 8.250 nan 0.000 0.475 23 P HA -0.309 nan 4.420 nan 0.000 0.218 23 P C 1.333 178.688 177.300 0.090 0.000 1.165 23 P CA 1.805 64.943 63.100 0.064 0.000 0.922 23 P CB 0.039 31.764 31.700 0.042 0.000 0.794 24 G N -1.753 107.100 108.800 0.089 0.000 2.547 24 G HA2 -0.359 3.601 3.960 0.000 0.000 0.221 24 G HA3 -0.359 3.601 3.960 0.000 0.000 0.221 24 G C 1.570 176.575 174.900 0.175 0.000 1.140 24 G CA 1.113 46.272 45.100 0.098 0.000 0.760 24 G HN 0.337 nan 8.290 nan 0.000 0.583 25 Y N 1.423 121.738 120.300 0.025 0.000 2.114 25 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 25 Y C 3.105 179.057 175.900 0.087 0.000 1.143 25 Y CA 1.098 59.222 58.100 0.039 0.000 1.135 25 Y CB -0.080 38.389 38.460 0.015 0.000 0.980 25 Y HN 0.312 nan 8.280 nan 0.000 0.499 26 A N 0.913 123.789 122.820 0.092 0.000 1.845 26 A HA -0.208 4.112 4.320 0.000 0.000 0.215 26 A C 2.133 179.736 177.584 0.032 0.000 1.195 26 A CA 1.705 53.727 52.037 -0.025 0.000 0.616 26 A CB -0.741 18.243 19.000 -0.027 0.000 0.832 26 A HN 0.476 nan 8.150 nan 0.000 0.443 27 R N -0.533 120.001 120.500 0.057 0.000 2.241 27 R HA -0.041 4.299 4.340 0.000 0.000 0.224 27 R C 0.741 177.084 176.300 0.071 0.000 1.101 27 R CA 1.201 57.331 56.100 0.050 0.000 0.995 27 R CB -0.153 30.175 30.300 0.046 0.000 0.870 27 R HN 0.525 nan 8.270 nan 0.000 0.463 28 N N -1.639 117.136 118.700 0.124 0.000 2.210 28 N HA -0.010 4.730 4.740 0.000 0.000 0.203 28 N C 0.346 175.989 175.510 0.222 0.000 1.175 28 N CA 0.368 53.505 53.050 0.144 0.000 0.894 28 N CB 0.686 39.257 38.487 0.140 0.000 1.041 28 N HN 0.176 nan 8.380 nan 0.000 0.506 29 Y N 0.727 121.080 120.300 0.088 0.000 3.105 29 Y HA 0.296 4.846 4.550 0.000 0.000 0.216 29 Y C 1.939 177.837 175.900 -0.003 0.000 0.943 29 Y CA 0.044 58.198 58.100 0.090 0.000 1.535 29 Y CB -0.392 38.223 38.460 0.258 0.000 1.475 29 Y HN -0.268 nan 8.280 nan 0.000 0.435 30 L N 0.202 121.453 121.223 0.046 0.000 1.990 30 L HA -0.276 4.064 4.340 0.000 0.000 0.213 30 L C 2.104 178.900 176.870 -0.124 0.000 1.072 30 L CA 1.601 56.362 54.840 -0.131 0.000 0.755 30 L CB -0.854 41.080 42.059 -0.207 0.000 0.889 30 L HN 0.310 nan 8.230 nan 0.000 0.432 31 L N -0.696 120.485 121.223 -0.070 0.000 2.044 31 L HA -0.055 4.285 4.340 0.000 0.000 0.205 31 L C -0.070 176.764 176.870 -0.061 0.000 1.075 31 L CA 1.866 56.672 54.840 -0.057 0.000 0.747 31 L CB -1.928 40.114 42.059 -0.029 0.000 0.903 31 L HN 0.102 nan 8.230 nan 0.000 0.435 32 P HA -0.112 nan 4.420 nan 0.000 0.218 32 P C 1.085 178.328 177.300 -0.094 0.000 1.149 32 P CA 1.221 64.292 63.100 -0.049 0.000 0.817 32 P CB 0.024 31.715 31.700 -0.016 0.000 0.785 33 R N -1.225 119.172 120.500 -0.173 0.000 2.320 33 R HA 0.215 4.555 4.340 0.000 0.000 0.211 33 R C 1.200 177.397 176.300 -0.172 0.000 0.931 33 R CA 0.622 56.585 56.100 -0.228 0.000 1.071 33 R CB -0.650 29.368 30.300 -0.470 0.000 1.025 33 R HN 0.150 nan 8.270 nan 0.000 0.495 34 G N 1.561 110.287 108.800 -0.124 0.000 2.200 34 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 34 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 34 G C 0.680 175.522 174.900 -0.095 0.000 0.993 34 G CA 0.361 45.406 45.100 -0.092 0.000 0.701 34 G HN 0.368 nan 8.290 nan 0.000 0.524 35 L N -0.828 120.318 121.223 -0.129 0.000 2.627 35 L HA 0.549 4.889 4.340 0.000 0.000 0.233 35 L C 1.254 178.074 176.870 -0.083 0.000 1.144 35 L CA 0.708 55.484 54.840 -0.106 0.000 0.892 35 L CB -0.685 41.294 42.059 -0.133 0.000 1.039 35 L HN 0.739 nan 8.230 nan 0.000 0.442 36 A N -0.899 121.872 122.820 -0.081 0.000 2.483 36 A HA 0.725 5.045 4.320 0.000 0.000 0.294 36 A C -1.353 176.196 177.584 -0.057 0.000 1.077 36 A CA -0.479 51.517 52.037 -0.067 0.000 0.633 36 A CB 1.246 20.197 19.000 -0.082 0.000 1.318 36 A HN -0.211 nan 8.150 nan 0.000 0.455 37 V N -0.226 119.660 119.914 -0.046 0.000 3.114 37 V HA 0.520 4.640 4.120 0.000 0.000 0.308 37 V C -0.998 175.077 176.094 -0.032 0.000 1.168 37 V CA -0.793 61.486 62.300 -0.036 0.000 1.015 37 V CB 1.771 33.576 31.823 -0.029 0.000 1.050 37 V HN 0.872 nan 8.190 nan 0.000 0.433 38 L N 1.734 122.942 121.223 -0.025 0.000 2.453 38 L HA 0.412 4.752 4.340 0.000 0.000 0.272 38 L C 1.225 178.085 176.870 -0.016 0.000 1.182 38 L CA 0.551 55.379 54.840 -0.019 0.000 0.858 38 L CB -0.041 42.010 42.059 -0.013 0.000 1.120 38 L HN 0.822 nan 8.230 nan 0.000 0.474 39 A N 1.334 124.145 122.820 -0.014 0.000 2.426 39 A HA 0.192 4.512 4.320 0.000 0.000 0.247 39 A C 0.912 178.490 177.584 -0.009 0.000 1.389 39 A CA -0.048 51.982 52.037 -0.012 0.000 1.129 39 A CB -1.596 17.398 19.000 -0.010 0.000 0.928 39 A HN 0.804 nan 8.150 nan 0.000 0.557 40 T N -2.386 112.163 114.554 -0.009 0.000 2.928 40 T HA 0.103 4.453 4.350 0.000 0.000 0.305 40 T C 0.719 175.415 174.700 -0.007 0.000 1.035 40 T CA 0.029 62.125 62.100 -0.007 0.000 1.145 40 T CB 0.561 69.425 68.868 -0.007 0.000 0.963 40 T HN 0.542 nan 8.240 nan 0.000 0.545 41 E N 1.600 121.796 120.200 -0.005 0.000 2.339 41 E HA -0.183 4.167 4.350 0.000 0.000 0.201 41 E C 1.903 178.500 176.600 -0.006 0.000 1.015 41 E CA 1.070 57.467 56.400 -0.005 0.000 0.841 41 E CB -0.087 29.610 29.700 -0.004 0.000 0.754 41 E HN 0.759 nan 8.360 nan 0.000 0.508 42 S N 2.298 117.994 115.700 -0.006 0.000 2.455 42 S HA -0.145 4.325 4.470 0.000 0.000 0.199 42 S C 1.510 176.106 174.600 -0.008 0.000 1.169 42 S CA 1.287 59.483 58.200 -0.006 0.000 1.503 42 S CB -0.284 62.912 63.200 -0.006 0.000 0.960 42 S HN 0.385 nan 8.310 nan 0.000 0.385 43 N N 1.951 120.645 118.700 -0.009 0.000 2.666 43 N HA -0.086 4.654 4.740 0.000 0.000 0.194 43 N C 1.378 176.882 175.510 -0.011 0.000 1.220 43 N CA 0.404 53.447 53.050 -0.010 0.000 0.928 43 N CB -0.429 38.051 38.487 -0.012 0.000 0.997 43 N HN 0.410 nan 8.380 nan 0.000 0.447 44 L N 1.088 122.305 121.223 -0.010 0.000 2.168 44 L HA 0.048 4.388 4.340 0.000 0.000 0.203 44 L C 2.305 179.170 176.870 -0.009 0.000 1.078 44 L CA 1.358 56.192 54.840 -0.009 0.000 0.780 44 L CB -0.312 41.742 42.059 -0.008 0.000 0.939 44 L HN 0.185 nan 8.230 nan 0.000 0.451 45 K N -0.707 119.688 120.400 -0.008 0.000 2.186 45 K HA 0.155 4.475 4.320 0.000 0.000 0.202 45 K C 1.741 178.336 176.600 -0.008 0.000 1.052 45 K CA 0.979 57.262 56.287 -0.007 0.000 0.965 45 K CB -0.579 31.918 32.500 -0.006 0.000 0.746 45 K HN 0.169 nan 8.250 nan 0.000 0.457 46 A N 1.688 124.503 122.820 -0.008 0.000 2.225 46 A HA -0.020 4.300 4.320 0.000 0.000 0.215 46 A C 2.004 179.582 177.584 -0.010 0.000 1.164 46 A CA 0.813 52.845 52.037 -0.009 0.000 0.710 46 A CB -0.524 18.471 19.000 -0.009 0.000 0.780 46 A HN 0.486 nan 8.150 nan 0.000 0.473 47 L N -1.868 119.349 121.223 -0.010 0.000 2.354 47 L HA 0.082 4.422 4.340 0.000 0.000 0.212 47 L C 1.894 178.758 176.870 -0.011 0.000 1.091 47 L CA 0.781 55.614 54.840 -0.011 0.000 0.828 47 L CB -0.157 41.895 42.059 -0.012 0.000 0.973 47 L HN 0.140 nan 8.230 nan 0.000 0.461 48 E N 1.091 121.286 120.200 -0.010 0.000 2.118 48 E HA -0.218 4.132 4.350 0.000 0.000 0.195 48 E C 2.239 178.834 176.600 -0.010 0.000 0.992 48 E CA 1.349 57.744 56.400 -0.009 0.000 0.804 48 E CB -0.535 29.160 29.700 -0.008 0.000 0.741 48 E HN 0.669 nan 8.360 nan 0.000 0.458 49 A N 1.708 124.522 122.820 -0.009 0.000 1.859 49 A HA -0.225 4.095 4.320 0.000 0.000 0.217 49 A C 2.169 179.747 177.584 -0.010 0.000 1.198 49 A CA 1.851 53.883 52.037 -0.009 0.000 0.629 49 A CB -0.613 18.382 19.000 -0.008 0.000 0.830 49 A HN 0.154 nan 8.150 nan 0.000 0.446 50 R N -1.019 119.474 120.500 -0.011 0.000 2.285 50 R HA 0.017 4.357 4.340 0.000 0.000 0.213 50 R C 1.562 177.854 176.300 -0.014 0.000 1.068 50 R CA 0.672 56.764 56.100 -0.012 0.000 1.004 50 R CB -0.182 30.110 30.300 -0.013 0.000 0.873 50 R HN 0.445 nan 8.270 nan 0.000 0.467 51 I N 0.811 121.373 120.570 -0.013 0.000 2.494 51 I HA -0.136 4.034 4.170 0.000 0.000 0.250 51 I C 2.313 178.421 176.117 -0.015 0.000 1.112 51 I CA 1.266 62.558 61.300 -0.014 0.000 1.438 51 I CB -0.361 37.631 38.000 -0.013 0.000 1.111 51 I HN 0.172 nan 8.210 nan 0.000 0.431 52 R N 0.987 121.479 120.500 -0.013 0.000 2.254 52 R HA 0.241 4.581 4.340 0.000 0.000 0.195 52 R C 1.453 177.745 176.300 -0.013 0.000 0.957 52 R CA 0.809 56.901 56.100 -0.013 0.000 1.024 52 R CB -0.254 30.040 30.300 -0.011 0.000 0.952 52 R HN 0.104 nan 8.270 nan 0.000 0.484 53 A N 1.161 123.974 122.820 -0.013 0.000 2.327 53 A HA 0.054 4.374 4.320 0.000 0.000 0.228 53 A C 1.225 178.801 177.584 -0.015 0.000 1.275 53 A CA 0.033 52.062 52.037 -0.012 0.000 0.875 53 A CB -0.004 18.990 19.000 -0.010 0.000 0.925 53 A HN 0.493 nan 8.150 nan 0.000 0.493 54 Q N -2.315 117.474 119.800 -0.018 0.000 1.988 54 Q HA 0.345 4.685 4.340 0.000 0.000 0.202 54 Q C 1.133 177.116 176.000 -0.028 0.000 0.760 54 Q CA 0.723 56.513 55.803 -0.022 0.000 0.940 54 Q CB 0.406 29.131 28.738 -0.022 0.000 1.214 54 Q HN 0.489 nan 8.270 nan 0.000 0.432 55 A N 1.431 124.236 122.820 -0.025 0.000 1.909 55 A HA -0.011 4.309 4.320 0.000 0.000 0.210 55 A C 1.854 179.421 177.584 -0.027 0.000 1.273 55 A CA 0.992 53.012 52.037 -0.028 0.000 0.654 55 A CB -0.169 18.817 19.000 -0.022 0.000 0.945 55 A HN 0.308 nan 8.150 nan 0.000 0.471 56 K N -0.901 119.488 120.400 -0.020 0.000 2.217 56 K HA -0.008 4.312 4.320 0.000 0.000 0.202 56 K C 1.664 178.255 176.600 -0.016 0.000 1.051 56 K CA 0.920 57.197 56.287 -0.016 0.000 0.952 56 K CB -0.109 32.384 32.500 -0.011 0.000 0.736 56 K HN 0.088 nan 8.250 nan 0.000 0.453 57 R N 0.586 121.075 120.500 -0.018 0.000 2.148 57 R HA 0.008 4.348 4.340 0.000 0.000 0.223 57 R C 2.035 178.321 176.300 -0.024 0.000 1.088 57 R CA 0.683 56.773 56.100 -0.017 0.000 0.985 57 R CB -0.609 29.681 30.300 -0.017 0.000 0.880 57 R HN 0.260 nan 8.270 nan 0.000 0.451 58 L N 0.298 121.499 121.223 -0.038 0.000 2.209 58 L HA 0.174 4.514 4.340 0.000 0.000 0.207 58 L C 1.511 178.345 176.870 -0.060 0.000 1.094 58 L CA 0.982 55.784 54.840 -0.063 0.000 0.790 58 L CB -0.305 41.703 42.059 -0.084 0.000 0.932 58 L HN 0.017 nan 8.230 nan 0.000 0.447 59 A N -1.375 121.422 122.820 -0.038 0.000 2.281 59 A HA 0.054 4.374 4.320 0.000 0.000 0.231 59 A C 1.643 179.225 177.584 -0.004 0.000 1.317 59 A CA 0.681 52.705 52.037 -0.021 0.000 0.959 59 A CB -0.479 18.512 19.000 -0.016 0.000 0.900 59 A HN 0.420 nan 8.150 nan 0.000 0.497 60 E N -0.262 119.937 120.200 -0.002 0.000 2.406 60 E HA 0.091 4.441 4.350 0.000 0.000 0.204 60 E C 1.525 178.140 176.600 0.026 0.000 0.820 60 E CA 0.506 56.911 56.400 0.009 0.000 1.136 60 E CB 0.113 29.814 29.700 0.003 0.000 1.129 60 E HN 0.418 nan 8.360 nan 0.000 0.530 61 R N 0.331 120.851 120.500 0.034 0.000 2.313 61 R HA 0.233 4.573 4.340 0.000 0.000 0.199 61 R C 1.710 178.126 176.300 0.192 0.000 0.958 61 R CA 0.519 56.670 56.100 0.085 0.000 1.047 61 R CB 0.133 30.491 30.300 0.096 0.000 0.955 61 R HN -0.117 nan 8.270 nan 0.000 0.481 62 K N 0.121 120.606 120.400 0.141 0.000 2.436 62 K HA 0.271 4.591 4.320 0.000 0.000 0.198 62 K C 1.050 177.702 176.600 0.086 0.000 1.174 62 K CA 0.647 57.057 56.287 0.205 0.000 0.951 62 K CB 0.699 33.259 32.500 0.100 0.000 1.040 62 K HN 0.145 nan 8.250 nan 0.000 0.536 63 A N 0.992 123.841 122.820 0.047 0.000 2.278 63 A HA 0.099 4.419 4.320 0.000 0.000 0.212 63 A C 1.092 178.690 177.584 0.022 0.000 1.213 63 A CA 0.456 52.510 52.037 0.028 0.000 0.840 63 A CB 0.106 19.117 19.000 0.018 0.000 0.866 63 A HN 0.150 nan 8.150 nan 0.000 0.489 64 E N -1.391 118.823 120.200 0.022 0.000 2.474 64 E HA 0.214 4.564 4.350 0.000 0.000 0.215 64 E C 1.754 178.345 176.600 -0.016 0.000 0.867 64 E CA 0.856 57.261 56.400 0.008 0.000 1.135 64 E CB 0.043 29.747 29.700 0.007 0.000 1.147 64 E HN 0.454 nan 8.360 nan 0.000 0.534 65 A N 1.120 123.922 122.820 -0.030 0.000 2.072 65 A HA -0.023 4.298 4.320 0.000 0.000 0.216 65 A C 1.830 179.380 177.584 -0.057 0.000 1.156 65 A CA 0.755 52.727 52.037 -0.108 0.000 0.701 65 A CB 0.079 18.953 19.000 -0.210 0.000 0.816 65 A HN -0.044 nan 8.150 nan 0.000 0.458 66 E N -0.224 119.970 120.200 -0.010 0.000 2.364 66 E HA 0.043 4.393 4.350 0.000 0.000 0.196 66 E C 0.996 177.605 176.600 0.014 0.000 0.990 66 E CA 0.195 56.598 56.400 0.006 0.000 0.886 66 E CB 0.092 29.803 29.700 0.018 0.000 0.866 66 E HN 0.533 nan 8.360 nan 0.000 0.493 67 R N 0.665 121.174 120.500 0.015 0.000 2.480 67 R HA 0.225 4.565 4.340 0.000 0.000 0.277 67 R C 1.389 177.707 176.300 0.030 0.000 1.008 67 R CA 0.035 56.147 56.100 0.021 0.000 1.090 67 R CB 0.264 30.576 30.300 0.020 0.000 1.234 67 R HN 0.007 nan 8.270 nan 0.000 0.549 68 L N -1.109 120.134 121.223 0.033 0.000 3.515 68 L HA 0.257 4.597 4.340 0.000 0.000 0.322 68 L C 1.214 178.126 176.870 0.071 0.000 1.225 68 L CA 0.068 54.945 54.840 0.061 0.000 1.104 68 L CB 0.414 42.515 42.059 0.071 0.000 1.506 68 L HN -0.115 nan 8.230 nan 0.000 0.624 69 K N -0.437 119.989 120.400 0.044 0.000 2.344 69 K HA 0.127 4.447 4.320 0.000 0.000 0.200 69 K C 0.775 177.396 176.600 0.036 0.000 1.132 69 K CA 0.246 56.558 56.287 0.041 0.000 0.935 69 K CB 0.484 32.996 32.500 0.021 0.000 1.089 69 K HN 0.161 nan 8.250 nan 0.000 0.496 70 E N 1.291 121.509 120.200 0.030 0.000 2.511 70 E HA -0.045 4.305 4.350 0.000 0.000 0.196 70 E C 1.604 178.222 176.600 0.030 0.000 1.066 70 E CA 0.590 57.005 56.400 0.026 0.000 0.871 70 E CB 0.219 29.931 29.700 0.021 0.000 0.863 70 E HN 0.618 nan 8.360 nan 0.000 0.520 71 I N -4.669 115.924 120.570 0.038 0.000 4.079 71 I HA 0.099 4.269 4.170 0.000 0.000 0.276 71 I C 0.742 176.890 176.117 0.053 0.000 1.146 71 I CA -0.340 60.986 61.300 0.043 0.000 1.324 71 I CB 0.400 38.426 38.000 0.043 0.000 1.638 71 I HN -0.153 nan 8.210 nan 0.000 0.436 72 L N 2.687 123.945 121.223 0.059 0.000 2.934 72 L HA 0.400 4.740 4.340 0.000 0.000 0.233 72 L C 0.724 177.625 176.870 0.051 0.000 1.358 72 L CA 1.119 55.994 54.840 0.058 0.000 1.233 72 L CB -0.768 41.337 42.059 0.075 0.000 1.594 72 L HN 0.626 nan 8.230 nan 0.000 0.439 73 E N -0.831 119.394 120.200 0.042 0.000 2.652 73 E HA -0.079 4.271 4.350 0.000 0.000 0.197 73 E C 1.257 177.874 176.600 0.028 0.000 0.936 73 E CA 0.512 56.934 56.400 0.036 0.000 1.638 73 E CB 0.356 30.080 29.700 0.039 0.000 1.884 73 E HN 0.522 nan 8.360 nan 0.000 1.005 74 N N 0.565 119.283 118.700 0.031 0.000 2.459 74 N HA -0.039 4.701 4.740 0.000 0.000 0.181 74 N C 0.469 175.997 175.510 0.030 0.000 1.046 74 N CA 0.298 53.364 53.050 0.028 0.000 0.904 74 N CB -0.054 38.449 38.487 0.028 0.000 0.964 74 N HN 0.035 nan 8.380 nan 0.000 0.444 75 L N 0.912 122.157 121.223 0.037 0.000 2.456 75 L HA 0.153 4.493 4.340 0.000 0.000 0.272 75 L C 1.286 178.168 176.870 0.020 0.000 1.189 75 L CA 0.537 55.402 54.840 0.043 0.000 0.846 75 L CB 1.059 43.148 42.059 0.050 0.000 1.111 75 L HN 0.441 nan 8.230 nan 0.000 0.475 76 T N 0.301 114.868 114.554 0.021 0.000 3.003 76 T HA 0.284 4.634 4.350 0.000 0.000 0.261 76 T C 0.578 175.276 174.700 -0.002 0.000 1.003 76 T CA -0.467 61.638 62.100 0.008 0.000 0.917 76 T CB -0.259 68.614 68.868 0.009 0.000 1.084 76 T HN 0.316 nan 8.240 nan 0.000 0.522 77 L N 1.806 123.027 121.223 -0.003 0.000 3.322 77 L HA -0.173 4.167 4.340 0.000 0.000 0.483 77 L C -0.489 176.374 176.870 -0.012 0.000 1.004 77 L CA 0.595 55.420 54.840 -0.025 0.000 0.930 77 L CB -0.116 41.890 42.059 -0.088 0.000 0.216 77 L HN 0.446 nan 8.230 nan 0.000 0.827 78 T N 4.704 119.258 114.554 -0.000 0.000 2.932 78 T HA 0.792 5.142 4.350 0.000 0.000 0.289 78 T C -0.392 174.305 174.700 -0.004 0.000 1.039 78 T CA -0.729 61.370 62.100 -0.002 0.000 1.024 78 T CB 2.221 71.095 68.868 0.010 0.000 1.090 78 T HN 0.337 nan 8.240 nan 0.000 0.496 79 I N 2.985 123.552 120.570 -0.006 0.000 2.686 79 I HA 0.334 4.504 4.170 0.000 0.000 0.295 79 I C -2.001 174.118 176.117 0.004 0.000 1.114 79 I CA -2.775 58.524 61.300 -0.001 0.000 1.038 79 I CB 2.246 40.247 38.000 0.001 0.000 1.238 79 I HN 0.398 nan 8.210 nan 0.000 0.420 80 P HA 0.040 nan 4.420 nan 0.000 0.255 80 P C 0.409 177.723 177.300 0.024 0.000 1.301 80 P CA -0.061 63.048 63.100 0.015 0.000 0.817 80 P CB 0.403 32.113 31.700 0.016 0.000 1.259 81 V N 1.703 121.631 119.914 0.024 0.000 3.067 81 V HA -0.213 3.907 4.120 0.000 0.000 0.285 81 V C 1.311 177.441 176.094 0.061 0.000 1.308 81 V CA 0.861 63.183 62.300 0.037 0.000 1.374 81 V CB -1.042 30.795 31.823 0.024 0.000 0.808 81 V HN 0.272 nan 8.190 nan 0.000 0.448 82 R N 4.267 124.825 120.500 0.096 0.000 2.357 82 R HA 0.472 4.812 4.340 0.000 0.000 0.330 82 R C 0.158 176.650 176.300 0.320 0.000 1.102 82 R CA 0.867 57.069 56.100 0.171 0.000 0.974 82 R CB -0.049 30.342 30.300 0.152 0.000 1.002 82 R HN 0.946 nan 8.270 nan 0.000 0.463 83 A N 2.266 125.229 122.820 0.239 0.000 2.809 83 A HA 0.744 5.064 4.320 0.000 0.000 0.310 83 A C -0.868 176.770 177.584 0.091 0.000 1.138 83 A CA -0.391 51.698 52.037 0.087 0.000 0.610 83 A CB 0.902 19.820 19.000 -0.138 0.000 1.432 83 A HN 0.674 nan 8.150 nan 0.000 0.597 84 G N -0.553 108.223 108.800 -0.039 0.000 2.213 84 G HA2 0.575 4.535 3.960 0.000 0.000 0.249 84 G HA3 0.575 4.535 3.960 0.000 0.000 0.249 84 G C -0.444 174.432 174.900 -0.040 0.000 2.618 84 G CA 0.823 45.922 45.100 -0.003 0.000 0.788 84 G HN 1.293 nan 8.290 nan 0.000 0.498 85 E N -0.786 119.384 120.200 -0.049 0.000 2.455 85 E HA -0.212 4.138 4.350 0.000 0.000 0.282 85 E C 1.548 178.107 176.600 -0.067 0.000 1.275 85 E CA 1.339 57.711 56.400 -0.048 0.000 1.147 85 E CB -1.846 27.835 29.700 -0.032 0.000 1.906 85 E HN 1.466 nan 8.360 nan 0.000 0.603 86 T N 1.254 115.767 114.554 -0.068 0.000 2.905 86 T HA 0.154 4.504 4.350 0.000 0.000 0.400 86 T C 0.714 175.350 174.700 -0.107 0.000 1.098 86 T CA 0.707 62.765 62.100 -0.070 0.000 1.095 86 T CB -0.177 68.656 68.868 -0.057 0.000 1.281 86 T HN 0.538 nan 8.240 nan 0.000 0.515 87 K N 0.418 120.762 120.400 -0.094 0.000 2.530 87 K HA 0.079 4.399 4.320 0.000 0.000 0.280 87 K C -0.014 176.458 176.600 -0.213 0.000 1.004 87 K CA -0.459 55.765 56.287 -0.105 0.000 1.071 87 K CB -0.285 32.174 32.500 -0.069 0.000 0.876 87 K HN 0.326 nan 8.250 nan 0.000 0.487 88 I N 3.001 123.460 120.570 -0.185 0.000 3.292 88 I HA -0.151 4.019 4.170 0.000 0.000 0.279 88 I C 1.422 177.357 176.117 -0.302 0.000 1.268 88 I CA -0.268 60.874 61.300 -0.265 0.000 1.342 88 I CB -0.808 37.139 38.000 -0.089 0.000 1.366 88 I HN 0.674 nan 8.210 nan 0.000 0.615 89 Y N 1.356 121.662 120.300 0.010 0.000 2.314 89 Y HA 0.113 4.663 4.550 0.000 0.000 0.293 89 Y C 1.632 177.536 175.900 0.008 0.000 1.129 89 Y CA 0.776 58.881 58.100 0.008 0.000 1.201 89 Y CB -0.142 38.321 38.460 0.005 0.000 0.999 89 Y HN 0.634 nan 8.280 nan 0.000 0.541 90 G N -0.844 108.025 108.800 0.115 0.000 2.569 90 G HA2 0.428 4.388 3.960 0.000 0.000 0.300 90 G HA3 0.428 4.388 3.960 0.000 0.000 0.300 90 G C -0.247 174.676 174.900 0.038 0.000 1.269 90 G CA -0.192 44.952 45.100 0.072 0.000 0.959 90 G HN 0.160 nan 8.290 nan 0.000 0.478 91 S N -1.434 114.282 115.700 0.026 0.000 2.278 91 S HA 0.329 4.799 4.470 0.000 0.000 0.218 91 S C 0.575 175.186 174.600 0.018 0.000 1.345 91 S CA 0.749 58.957 58.200 0.014 0.000 1.006 91 S CB 0.566 63.769 63.200 0.005 0.000 0.811 91 S HN 1.665 nan 8.310 nan 0.000 0.459 92 V N 1.055 120.973 119.914 0.008 0.000 5.065 92 V HA 0.214 4.334 4.120 0.000 0.000 0.803 92 V C 0.442 176.531 176.094 -0.008 0.000 2.303 92 V CA 0.268 62.572 62.300 0.008 0.000 3.820 92 V CB -0.388 31.449 31.823 0.022 0.000 0.818 92 V HN 1.321 nan 8.190 nan 0.000 0.654 93 T N -0.740 113.809 114.554 -0.009 0.000 2.689 93 T HA 0.313 4.663 4.350 0.000 0.000 0.400 93 T C 1.744 176.432 174.700 -0.020 0.000 1.064 93 T CA 0.919 63.010 62.100 -0.015 0.000 1.095 93 T CB 0.235 69.097 68.868 -0.009 0.000 1.149 93 T HN 1.287 nan 8.240 nan 0.000 0.522 94 A N 1.294 124.102 122.820 -0.020 0.000 1.849 94 A HA -0.142 4.178 4.320 0.000 0.000 0.216 94 A C 2.102 179.670 177.584 -0.026 0.000 1.225 94 A CA 2.084 54.106 52.037 -0.024 0.000 0.653 94 A CB -1.268 17.724 19.000 -0.014 0.000 0.844 94 A HN 0.896 nan 8.150 nan 0.000 0.453 95 K N 0.215 120.605 120.400 -0.016 0.000 2.720 95 K HA -0.044 4.276 4.320 0.000 0.000 0.206 95 K C 0.184 176.775 176.600 -0.015 0.000 1.000 95 K CA 0.879 57.158 56.287 -0.015 0.000 1.067 95 K CB -0.270 32.226 32.500 -0.006 0.000 0.861 95 K HN 0.528 nan 8.250 nan 0.000 0.492 96 D N 0.289 120.678 120.400 -0.019 0.000 2.259 96 D HA 0.027 4.667 4.640 0.000 0.000 0.216 96 D C 1.507 177.792 176.300 -0.025 0.000 0.961 96 D CA 0.694 54.685 54.000 -0.014 0.000 0.878 96 D CB 0.205 41.000 40.800 -0.008 0.000 1.009 96 D HN 0.117 nan 8.370 nan 0.000 0.490 97 I N 0.704 121.249 120.570 -0.042 0.000 2.852 97 I HA 0.030 4.201 4.170 0.000 0.000 0.264 97 I C 2.158 178.229 176.117 -0.076 0.000 1.179 97 I CA 0.133 61.393 61.300 -0.066 0.000 1.480 97 I CB -0.050 37.896 38.000 -0.090 0.000 1.111 97 I HN -0.068 nan 8.210 nan 0.000 0.441 98 A N 1.606 124.391 122.820 -0.059 0.000 1.827 98 A HA -0.233 4.087 4.320 0.000 0.000 0.215 98 A C 2.038 179.601 177.584 -0.035 0.000 1.212 98 A CA 1.724 53.732 52.037 -0.048 0.000 0.624 98 A CB -0.856 18.127 19.000 -0.028 0.000 0.853 98 A HN 0.415 nan 8.150 nan 0.000 0.450 99 E N -0.033 120.155 120.200 -0.021 0.000 2.455 99 E HA 0.037 4.387 4.350 0.000 0.000 0.202 99 E C 0.866 177.458 176.600 -0.013 0.000 1.045 99 E CA 0.470 56.864 56.400 -0.010 0.000 0.872 99 E CB -0.288 29.410 29.700 -0.004 0.000 0.792 99 E HN 0.510 nan 8.360 nan 0.000 0.542 100 A N 0.654 123.456 122.820 -0.030 0.000 3.159 100 A HA 0.396 4.716 4.320 0.000 0.000 0.301 100 A C 0.592 178.124 177.584 -0.086 0.000 1.271 100 A CA -0.181 51.833 52.037 -0.038 0.000 0.998 100 A CB 0.048 19.026 19.000 -0.037 0.000 1.101 100 A HN 0.206 nan 8.150 nan 0.000 0.610 101 L N -2.531 118.647 121.223 -0.074 0.000 1.322 101 L HA -0.013 4.327 4.340 0.000 0.000 0.115 101 L C 1.693 178.545 176.870 -0.030 0.000 1.369 101 L CA 1.805 56.563 54.840 -0.137 0.000 1.220 101 L CB -0.893 41.046 42.059 -0.199 0.000 2.513 101 L HN 0.081 nan 8.230 nan 0.000 0.472 102 S N 0.272 115.961 115.700 -0.018 0.000 2.419 102 S HA -0.061 4.409 4.470 0.000 0.000 0.233 102 S C 1.628 176.245 174.600 0.029 0.000 1.016 102 S CA 1.950 60.155 58.200 0.009 0.000 0.974 102 S CB -0.161 63.041 63.200 0.004 0.000 0.786 102 S HN 0.479 nan 8.310 nan 0.000 0.492 103 R N 0.032 120.549 120.500 0.029 0.000 2.225 103 R HA 0.244 4.584 4.340 0.000 0.000 0.194 103 R C 2.247 178.586 176.300 0.065 0.000 0.949 103 R CA 0.111 56.234 56.100 0.038 0.000 1.088 103 R CB -0.301 30.014 30.300 0.025 0.000 1.106 103 R HN 0.260 nan 8.270 nan 0.000 0.566 104 Q N 0.013 119.857 119.800 0.074 0.000 2.297 104 Q HA -0.144 4.196 4.340 0.000 0.000 0.208 104 Q C 0.559 176.759 176.000 0.334 0.000 0.981 104 Q CA 1.510 57.398 55.803 0.141 0.000 0.876 104 Q CB 0.268 29.055 28.738 0.081 0.000 0.921 104 Q HN 0.539 nan 8.270 nan 0.000 0.446 105 H N -3.760 115.310 119.070 -0.001 0.000 4.939 105 H HA 0.365 4.921 4.556 0.000 0.000 0.096 105 H C 0.023 175.353 175.328 0.003 0.000 1.270 105 H CA 0.157 56.205 56.048 0.001 0.000 0.659 105 H CB 1.447 31.209 29.762 -0.000 0.000 1.488 105 H HN 0.145 nan 8.280 nan 0.000 0.151 106 G N 1.189 110.095 108.800 0.176 0.000 4.504 106 G HA2 0.286 4.246 3.960 0.000 0.000 0.229 106 G HA3 0.286 4.246 3.960 0.000 0.000 0.229 106 G C -1.361 173.586 174.900 0.078 0.000 3.132 106 G CA -0.241 44.912 45.100 0.089 0.000 0.731 106 G HN 0.206 nan 8.290 nan 0.000 0.253 107 V N 0.707 120.664 119.914 0.070 0.000 2.588 107 V HA 0.549 4.669 4.120 0.000 0.000 0.304 107 V C 0.326 176.440 176.094 0.033 0.000 1.042 107 V CA -0.680 61.650 62.300 0.051 0.000 0.877 107 V CB 1.876 33.723 31.823 0.041 0.000 0.996 107 V HN 0.264 nan 8.190 nan 0.000 0.425 108 T N 6.168 120.750 114.554 0.046 0.000 2.752 108 T HA 0.430 4.780 4.350 0.000 0.000 0.295 108 T C -0.028 174.706 174.700 0.056 0.000 0.923 108 T CA 0.155 62.282 62.100 0.045 0.000 1.112 108 T CB -0.091 68.807 68.868 0.050 0.000 0.884 108 T HN 0.295 nan 8.240 nan 0.000 0.525 109 I N 3.152 123.737 120.570 0.023 0.000 2.472 109 I HA 0.170 4.340 4.170 0.000 0.000 0.290 109 I C 0.913 177.058 176.117 0.047 0.000 1.016 109 I CA -0.320 60.981 61.300 0.002 0.000 1.348 109 I CB 0.881 38.851 38.000 -0.049 0.000 1.417 109 I HN 0.503 nan 8.210 nan 0.000 0.521 110 D N 7.555 128.008 120.400 0.088 0.000 2.772 110 D HA 0.203 4.843 4.640 0.000 0.000 0.273 110 D C -2.062 174.283 176.300 0.074 0.000 1.233 110 D CA -1.770 52.308 54.000 0.129 0.000 0.984 110 D CB 0.651 41.617 40.800 0.276 0.000 1.000 110 D HN 0.226 nan 8.370 nan 0.000 0.514 111 P HA -0.084 nan 4.420 nan 0.000 0.207 111 P C -0.015 177.296 177.300 0.018 0.000 1.333 111 P CA 0.575 63.679 63.100 0.007 0.000 0.881 111 P CB 0.128 31.828 31.700 0.001 0.000 1.634 112 K N 0.227 120.648 120.400 0.036 0.000 2.997 112 K HA 0.087 4.407 4.320 0.000 0.000 0.259 112 K C 0.610 177.240 176.600 0.050 0.000 2.334 112 K CA -0.435 55.873 56.287 0.035 0.000 1.377 112 K CB 0.091 32.612 32.500 0.035 0.000 2.602 112 K HN 0.011 nan 8.250 nan 0.000 0.425 113 R N 3.502 124.052 120.500 0.083 0.000 4.496 113 R HA 0.227 4.567 4.340 0.000 0.000 0.211 113 R C 0.408 176.835 176.300 0.212 0.000 1.738 113 R CA 0.205 56.365 56.100 0.100 0.000 1.528 113 R CB -0.541 29.795 30.300 0.060 0.000 1.414 113 R HN 0.324 nan 8.270 nan 0.000 0.812 114 L N 0.129 121.437 121.223 0.141 0.000 2.616 114 L HA 0.314 4.654 4.340 0.000 0.000 0.229 114 L C 0.573 177.476 176.870 0.055 0.000 1.110 114 L CA 0.281 55.179 54.840 0.096 0.000 0.884 114 L CB 0.083 42.100 42.059 -0.071 0.000 1.115 114 L HN 0.507 nan 8.230 nan 0.000 0.481 115 A N 0.691 123.542 122.820 0.051 0.000 3.444 115 A HA -0.137 4.183 4.320 0.000 0.000 0.231 115 A C -0.578 176.995 177.584 -0.018 0.000 1.319 115 A CA 0.223 52.272 52.037 0.020 0.000 0.866 115 A CB -1.879 17.140 19.000 0.032 0.000 1.042 115 A HN 0.242 nan 8.150 nan 0.000 0.612 116 L N 0.236 121.444 121.223 -0.025 0.000 2.436 116 L HA 0.750 5.090 4.340 0.000 0.000 0.268 116 L C 0.357 177.203 176.870 -0.040 0.000 0.974 116 L CA 0.159 54.970 54.840 -0.048 0.000 0.826 116 L CB 1.349 43.371 42.059 -0.061 0.000 1.291 116 L HN 0.557 nan 8.230 nan 0.000 0.406 117 E N 2.626 122.796 120.200 -0.050 0.000 3.319 117 E HA 0.304 4.655 4.350 0.000 0.000 0.355 117 E C -0.565 176.007 176.600 -0.046 0.000 0.486 117 E CA -0.914 55.462 56.400 -0.041 0.000 2.305 117 E CB 0.093 29.770 29.700 -0.040 0.000 2.119 117 E HN 0.158 nan 8.360 nan 0.000 0.464 118 K N 2.801 123.176 120.400 -0.043 0.000 2.511 118 K HA 0.041 4.361 4.320 0.000 0.000 0.277 118 K C -1.970 174.597 176.600 -0.055 0.000 1.025 118 K CA -0.622 55.641 56.287 -0.040 0.000 1.112 118 K CB -0.142 32.337 32.500 -0.036 0.000 0.859 118 K HN 0.381 nan 8.250 nan 0.000 0.485 119 P HA -0.025 nan 4.420 nan 0.000 0.267 119 P C 1.142 178.411 177.300 -0.052 0.000 1.209 119 P CA -0.010 63.061 63.100 -0.048 0.000 0.763 119 P CB 0.425 32.109 31.700 -0.027 0.000 0.816 120 I N 1.784 122.307 120.570 -0.079 0.000 4.591 120 I HA -0.403 3.767 4.170 0.000 0.000 0.084 120 I C 1.218 177.327 176.117 -0.014 0.000 0.669 120 I CA 2.002 63.260 61.300 -0.069 0.000 0.708 120 I CB -0.849 37.154 38.000 0.005 0.000 0.599 120 I HN 0.495 nan 8.210 nan 0.000 0.247 121 K N 0.186 120.599 120.400 0.021 0.000 3.237 121 K HA -0.083 4.237 4.320 0.000 0.000 0.258 121 K C -0.925 175.681 176.600 0.009 0.000 1.283 121 K CA 0.593 56.885 56.287 0.008 0.000 0.770 121 K CB -0.659 31.837 32.500 -0.006 0.000 1.707 121 K HN 0.566 nan 8.250 nan 0.000 0.542 122 E N 0.362 120.593 120.200 0.051 0.000 3.127 122 E HA 0.151 4.501 4.350 0.000 0.000 0.338 122 E C -0.512 176.141 176.600 0.087 0.000 1.049 122 E CA -0.395 56.031 56.400 0.042 0.000 0.864 122 E CB 0.633 30.361 29.700 0.046 0.000 1.247 122 E HN 0.179 nan 8.360 nan 0.000 0.452 123 L N 1.646 122.857 121.223 -0.019 0.000 2.428 123 L HA 0.529 4.869 4.340 0.000 0.000 0.266 123 L C 1.303 178.024 176.870 -0.247 0.000 1.269 123 L CA 1.208 55.983 54.840 -0.110 0.000 0.821 123 L CB -0.113 41.883 42.059 -0.104 0.000 1.095 123 L HN 0.850 nan 8.230 nan 0.000 0.559 124 G N -0.144 108.405 108.800 -0.418 0.000 2.353 124 G HA2 0.013 3.973 3.960 0.000 0.000 0.377 124 G HA3 0.013 3.973 3.960 0.000 0.000 0.377 124 G C -1.571 172.875 174.900 -0.757 0.000 1.299 124 G CA -0.846 43.940 45.100 -0.524 0.000 0.988 124 G HN 0.380 nan 8.290 nan 0.000 0.552 125 E N 0.127 120.017 120.200 -0.517 0.000 2.174 125 E HA 0.525 4.875 4.350 0.000 0.000 0.282 125 E C -1.047 175.436 176.600 -0.196 0.000 0.992 125 E CA -0.078 56.126 56.400 -0.325 0.000 0.803 125 E CB 1.111 30.736 29.700 -0.124 0.000 1.090 125 E HN 0.462 nan 8.360 nan 0.000 0.396 126 Y N 0.996 121.285 120.300 -0.019 0.000 2.329 126 Y HA 0.299 4.849 4.550 0.000 0.000 0.328 126 Y C -0.133 175.754 175.900 -0.023 0.000 0.992 126 Y CA -1.170 56.917 58.100 -0.021 0.000 1.151 126 Y CB 1.744 40.188 38.460 -0.026 0.000 1.150 126 Y HN 0.106 nan 8.280 nan 0.000 0.450 127 V N 5.932 125.936 119.914 0.149 0.000 2.364 127 V HA 0.280 4.400 4.120 0.000 0.000 0.272 127 V C 0.263 176.379 176.094 0.037 0.000 1.036 127 V CA -0.318 62.023 62.300 0.069 0.000 0.880 127 V CB 0.616 32.468 31.823 0.049 0.000 0.991 127 V HN 0.683 nan 8.190 nan 0.000 0.460 128 L N 3.914 125.147 121.223 0.017 0.000 2.994 128 L HA 0.802 5.142 4.340 0.000 0.000 0.198 128 L C 0.771 177.645 176.870 0.007 0.000 1.530 128 L CA -0.231 54.605 54.840 -0.007 0.000 1.565 128 L CB 1.301 43.339 42.059 -0.035 0.000 2.470 128 L HN 0.767 nan 8.230 nan 0.000 0.564 129 T N -3.424 111.139 114.554 0.016 0.000 2.637 129 T HA 0.538 4.888 4.350 0.000 0.000 0.303 129 T C -1.844 172.943 174.700 0.145 0.000 1.288 129 T CA -0.444 61.692 62.100 0.059 0.000 1.040 129 T CB 1.395 70.289 68.868 0.043 0.000 1.644 129 T HN 0.511 nan 8.240 nan 0.000 0.480 130 Y N 0.405 120.682 120.300 -0.038 0.000 2.851 130 Y HA 0.548 5.098 4.550 0.000 0.000 0.359 130 Y C -1.230 174.628 175.900 -0.071 0.000 1.231 130 Y CA -0.466 57.606 58.100 -0.047 0.000 1.106 130 Y CB 0.395 38.829 38.460 -0.044 0.000 1.409 130 Y HN 1.327 nan 8.280 nan 0.000 0.454 131 K N 0.716 120.879 120.400 -0.395 0.000 0.966 131 K HA -0.148 4.172 4.320 0.000 0.000 0.755 131 K C -2.657 173.797 176.600 -0.242 0.000 2.509 131 K CA 0.985 56.986 56.287 -0.476 0.000 1.659 131 K CB -1.004 31.174 32.500 -0.536 0.000 2.774 131 K HN 0.442 nan 8.250 nan 0.000 0.188 132 P HA 0.017 nan 4.420 nan 0.000 0.215 132 P C 0.162 177.442 177.300 -0.033 0.000 1.157 132 P CA 1.474 64.529 63.100 -0.075 0.000 0.869 132 P CB 0.039 31.765 31.700 0.043 0.000 0.781 133 H N -2.056 116.983 119.070 -0.051 0.000 3.584 133 H HA 0.446 5.002 4.556 0.000 0.000 0.154 133 H C -1.990 173.318 175.328 -0.034 0.000 1.584 133 H CA -1.778 54.249 56.048 -0.036 0.000 1.585 133 H CB -1.985 27.757 29.762 -0.033 0.000 0.705 133 H HN -0.329 nan 8.280 nan 0.000 0.748 134 P HA -0.073 nan 4.420 nan 0.000 0.252 134 P C -0.891 176.334 177.300 -0.126 0.000 1.147 134 P CA 0.942 64.028 63.100 -0.023 0.000 0.779 134 P CB 0.094 31.824 31.700 0.051 0.000 0.733 135 E N 1.497 121.653 120.200 -0.072 0.000 2.266 135 E HA 0.318 4.668 4.350 0.000 0.000 0.277 135 E C -0.399 176.196 176.600 -0.008 0.000 1.018 135 E CA -0.994 55.371 56.400 -0.059 0.000 0.840 135 E CB 1.757 31.443 29.700 -0.023 0.000 1.082 135 E HN 0.135 nan 8.360 nan 0.000 0.395 136 V N 4.501 124.434 119.914 0.030 0.000 2.277 136 V HA 0.281 4.401 4.120 0.000 0.000 0.269 136 V C -2.465 173.693 176.094 0.108 0.000 1.036 136 V CA -2.281 60.065 62.300 0.076 0.000 0.821 136 V CB 1.053 32.944 31.823 0.112 0.000 1.052 136 V HN 0.497 nan 8.190 nan 0.000 0.462 137 P HA 0.334 nan 4.420 nan 0.000 0.274 137 P C -0.234 177.082 177.300 0.027 0.000 1.504 137 P CA -0.218 62.909 63.100 0.045 0.000 1.011 137 P CB 0.529 32.248 31.700 0.032 0.000 1.366 138 I N 0.695 121.270 120.570 0.008 0.000 2.472 138 I HA 0.421 4.591 4.170 0.000 0.000 0.290 138 I C 0.503 176.616 176.117 -0.007 0.000 1.016 138 I CA -1.036 60.260 61.300 -0.007 0.000 1.348 138 I CB 0.912 38.887 38.000 -0.041 0.000 1.417 138 I HN 0.243 nan 8.210 nan 0.000 0.521 139 Q N 4.607 124.409 119.800 0.004 0.000 2.230 139 Q HA 0.504 4.844 4.340 0.000 0.000 0.248 139 Q C -1.651 174.355 176.000 0.011 0.000 0.915 139 Q CA -0.777 55.038 55.803 0.019 0.000 0.900 139 Q CB 1.881 30.631 28.738 0.020 0.000 1.229 139 Q HN 0.689 nan 8.270 nan 0.000 0.439 140 L N 3.207 124.452 121.223 0.037 0.000 2.409 140 L HA 0.474 4.814 4.340 0.000 0.000 0.272 140 L C -1.475 175.400 176.870 0.010 0.000 0.980 140 L CA -0.298 54.556 54.840 0.023 0.000 0.826 140 L CB 1.869 43.948 42.059 0.033 0.000 1.268 140 L HN 0.606 nan 8.230 nan 0.000 0.407 141 K N 4.309 124.693 120.400 -0.025 0.000 2.201 141 K HA 0.561 4.881 4.320 0.000 0.000 0.278 141 K C -1.065 175.498 176.600 -0.062 0.000 1.027 141 K CA -0.670 55.578 56.287 -0.066 0.000 0.909 141 K CB 1.725 34.196 32.500 -0.049 0.000 1.062 141 K HN 0.431 nan 8.250 nan 0.000 0.465 142 V N 2.507 122.353 119.914 -0.114 0.000 2.275 142 V HA 0.108 4.228 4.120 0.000 0.000 0.272 142 V C 0.362 176.409 176.094 -0.078 0.000 1.028 142 V CA -0.431 61.823 62.300 -0.077 0.000 0.810 142 V CB 0.823 32.592 31.823 -0.090 0.000 1.043 142 V HN 0.769 nan 8.190 nan 0.000 0.453 143 S N 3.367 119.042 115.700 -0.042 0.000 2.495 143 S HA 0.817 5.287 4.470 0.000 0.000 0.273 143 S C 0.208 174.799 174.600 -0.015 0.000 1.156 143 S CA 0.257 58.438 58.200 -0.032 0.000 1.032 143 S CB 1.705 64.894 63.200 -0.020 0.000 1.160 143 S HN 0.827 nan 8.310 nan 0.000 0.489 144 V N -3.011 116.901 119.914 -0.003 0.000 3.189 144 V HA 0.885 5.005 4.120 0.000 0.000 0.312 144 V C -0.294 175.812 176.094 0.020 0.000 1.452 144 V CA -0.514 61.795 62.300 0.015 0.000 1.006 144 V CB 0.105 31.936 31.823 0.014 0.000 1.083 144 V HN 0.993 nan 8.190 nan 0.000 0.481 145 V N -1.685 118.246 119.914 0.029 0.000 3.609 145 V HA 0.338 4.458 4.120 0.000 0.000 0.516 145 V C 0.023 176.132 176.094 0.026 0.000 0.682 145 V CA 0.664 62.979 62.300 0.024 0.000 2.071 145 V CB -1.505 30.326 31.823 0.014 0.000 2.489 145 V HN 3.060 nan 8.190 nan 0.000 0.512 146 A N 0.000 122.831 122.820 0.018 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486