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 1azl_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWV DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.208 177.300 -0.153 0.000 1.155 2 P CA 0.000 62.900 63.100 -0.333 0.000 0.800 2 P CB 0.000 31.409 31.700 -0.485 0.000 0.726 3 K N 0.841 121.278 120.400 0.061 0.000 2.235 3 K HA 0.835 5.160 4.320 0.008 0.000 0.266 3 K C -0.682 176.185 176.600 0.444 0.000 0.980 3 K CA -0.579 55.852 56.287 0.239 0.000 0.849 3 K CB 2.407 35.017 32.500 0.183 0.000 1.098 3 K HN 0.626 nan 8.250 nan 0.000 0.445 4 A N 3.003 126.083 122.820 0.434 0.000 2.350 4 A HA 0.599 4.924 4.320 0.008 0.000 0.324 4 A C -1.486 176.087 177.584 -0.018 0.000 1.118 4 A CA -0.729 51.455 52.037 0.245 0.000 0.783 4 A CB 0.878 19.966 19.000 0.148 0.000 1.236 4 A HN 0.608 nan 8.150 nan 0.000 0.457 5 L N 2.921 123.913 121.223 -0.385 0.000 2.313 5 L HA 0.734 5.078 4.340 0.008 0.000 0.283 5 L C -1.098 175.617 176.870 -0.259 0.000 1.013 5 L CA -0.209 54.218 54.840 -0.688 0.000 0.816 5 L CB 0.933 42.171 42.059 -1.368 0.000 1.236 5 L HN 0.574 nan 8.230 nan 0.000 0.419 6 I N 5.773 126.291 120.570 -0.086 0.000 2.389 6 I HA 0.491 4.665 4.170 0.008 0.000 0.288 6 I C -0.935 175.274 176.117 0.153 0.000 0.999 6 I CA -0.806 60.559 61.300 0.109 0.000 1.129 6 I CB 1.912 40.028 38.000 0.194 0.000 1.288 6 I HN 0.263 nan 8.210 nan 0.000 0.444 7 V N 7.071 127.098 119.914 0.189 0.000 2.487 7 V HA 0.456 4.580 4.120 0.008 0.000 0.298 7 V C -0.962 175.288 176.094 0.260 0.000 1.028 7 V CA -0.706 61.665 62.300 0.118 0.000 0.860 7 V CB 1.410 33.273 31.823 0.067 0.000 0.991 7 V HN 0.610 nan 8.190 nan 0.000 0.427 8 Y N 1.730 122.156 120.300 0.210 0.000 2.536 8 Y HA 0.941 5.494 4.550 0.006 0.000 0.347 8 Y C 0.155 176.190 175.900 0.226 0.000 1.000 8 Y CA -1.382 56.823 58.100 0.176 0.000 1.051 8 Y CB 2.084 40.653 38.460 0.181 0.000 1.259 8 Y HN 0.650 nan 8.280 nan 0.000 0.468 9 G N 0.963 109.971 108.800 0.347 0.000 2.487 9 G HA2 0.497 4.461 3.960 0.008 0.000 0.314 9 G HA3 0.497 4.461 3.960 0.008 0.000 0.314 9 G C -1.509 173.550 174.900 0.265 0.000 1.267 9 G CA -0.788 44.489 45.100 0.296 0.000 0.937 9 G HN 0.718 nan 8.290 nan 0.000 0.481 10 S N 1.109 116.980 115.700 0.286 0.000 2.548 10 S HA 0.622 5.096 4.470 0.008 0.000 0.276 10 S C 0.682 175.395 174.600 0.188 0.000 1.129 10 S CA -0.484 57.867 58.200 0.253 0.000 0.931 10 S CB 1.912 65.275 63.200 0.272 0.000 1.068 10 S HN 0.395 nan 8.310 nan 0.000 0.480 11 T N 1.828 116.495 114.554 0.188 0.000 3.046 11 T HA 0.061 4.416 4.350 0.008 0.000 0.242 11 T C 1.736 176.500 174.700 0.106 0.000 1.018 11 T CA 1.124 63.271 62.100 0.078 0.000 1.131 11 T CB -0.106 68.707 68.868 -0.093 0.000 0.904 11 T HN 0.776 nan 8.240 nan 0.000 0.459 12 T N -1.165 113.499 114.554 0.184 0.000 3.069 12 T HA 0.471 4.825 4.350 0.008 0.000 0.252 12 T C 1.615 176.380 174.700 0.108 0.000 1.053 12 T CA 0.810 62.994 62.100 0.139 0.000 0.964 12 T CB 0.236 69.207 68.868 0.171 0.000 1.005 12 T HN 0.484 nan 8.240 nan 0.000 0.532 13 G N 1.571 110.441 108.800 0.118 0.000 2.176 13 G HA2 -0.286 3.678 3.960 0.008 0.000 0.232 13 G HA3 -0.286 3.678 3.960 0.008 0.000 0.232 13 G C 0.930 175.888 174.900 0.097 0.000 0.986 13 G CA 0.207 45.365 45.100 0.096 0.000 0.643 13 G HN 0.467 nan 8.290 nan 0.000 0.522 14 N N 0.572 119.331 118.700 0.098 0.000 2.135 14 N HA -0.025 4.720 4.740 0.008 0.000 0.186 14 N C 2.228 177.810 175.510 0.121 0.000 1.027 14 N CA 1.903 55.009 53.050 0.094 0.000 0.849 14 N CB -0.627 37.893 38.487 0.055 0.000 1.002 14 N HN 0.413 nan 8.380 nan 0.000 0.425 15 T N 1.048 115.665 114.554 0.104 0.000 2.867 15 T HA -0.101 4.254 4.350 0.008 0.000 0.268 15 T C 1.714 176.443 174.700 0.049 0.000 1.057 15 T CA 0.884 63.058 62.100 0.122 0.000 1.136 15 T CB 0.047 68.975 68.868 0.099 0.000 0.874 15 T HN 0.391 nan 8.240 nan 0.000 0.466 16 E N 0.111 120.271 120.200 -0.067 0.000 2.072 16 E HA -0.175 4.180 4.350 0.008 0.000 0.191 16 E C 1.991 178.430 176.600 -0.269 0.000 0.985 16 E CA 0.870 57.007 56.400 -0.438 0.000 0.801 16 E CB -0.235 29.329 29.700 -0.226 0.000 0.750 16 E HN 0.636 nan 8.360 nan 0.000 0.452 17 Y N 1.476 121.686 120.300 -0.151 0.000 2.165 17 Y HA -0.213 4.341 4.550 0.007 0.000 0.286 17 Y C 2.268 178.099 175.900 -0.116 0.000 1.155 17 Y CA 2.284 60.319 58.100 -0.108 0.000 1.164 17 Y CB -0.539 37.886 38.460 -0.058 0.000 0.978 17 Y HN 0.012 nan 8.280 nan 0.000 0.513 18 T N 0.840 115.358 114.554 -0.059 0.000 2.708 18 T HA -0.204 4.151 4.350 0.008 0.000 0.266 18 T C 2.151 176.646 174.700 -0.341 0.000 1.037 18 T CA 1.558 63.558 62.100 -0.167 0.000 1.146 18 T CB -0.872 68.004 68.868 0.012 0.000 0.865 18 T HN 0.509 nan 8.240 nan 0.000 0.435 19 A N 1.789 124.466 122.820 -0.238 0.000 1.865 19 A HA -0.195 4.130 4.320 0.008 0.000 0.217 19 A C 2.209 179.637 177.584 -0.259 0.000 1.191 19 A CA 1.879 53.781 52.037 -0.225 0.000 0.623 19 A CB -0.694 18.233 19.000 -0.121 0.000 0.826 19 A HN 0.594 nan 8.150 nan 0.000 0.444 20 E N -1.003 119.017 120.200 -0.301 0.000 2.118 20 E HA -0.141 4.214 4.350 0.008 0.000 0.195 20 E C 2.076 178.505 176.600 -0.285 0.000 0.992 20 E CA 1.585 57.835 56.400 -0.249 0.000 0.804 20 E CB -0.321 29.234 29.700 -0.242 0.000 0.741 20 E HN 0.630 nan 8.360 nan 0.000 0.458 21 T N 1.171 115.472 114.554 -0.422 0.000 2.737 21 T HA -0.095 4.259 4.350 0.008 0.000 0.265 21 T C 1.974 176.531 174.700 -0.238 0.000 1.038 21 T CA 0.812 62.687 62.100 -0.375 0.000 1.144 21 T CB -0.124 68.441 68.868 -0.506 0.000 0.866 21 T HN 0.105 nan 8.240 nan 0.000 0.434 22 I N 1.284 121.699 120.570 -0.258 0.000 2.252 22 I HA -0.157 4.018 4.170 0.008 0.000 0.245 22 I C 2.932 178.954 176.117 -0.159 0.000 1.102 22 I CA 0.984 62.165 61.300 -0.197 0.000 1.385 22 I CB -0.497 37.327 38.000 -0.294 0.000 1.064 22 I HN 0.185 nan 8.210 nan 0.000 0.414 23 A N 0.787 123.520 122.820 -0.145 0.000 1.892 23 A HA -0.247 4.078 4.320 0.008 0.000 0.218 23 A C 2.445 179.986 177.584 -0.072 0.000 1.188 23 A CA 1.651 53.636 52.037 -0.087 0.000 0.631 23 A CB -0.625 18.346 19.000 -0.048 0.000 0.822 23 A HN 0.292 nan 8.150 nan 0.000 0.447 24 R N -1.007 119.443 120.500 -0.083 0.000 2.073 24 R HA -0.125 4.220 4.340 0.008 0.000 0.234 24 R C 2.299 178.570 176.300 -0.048 0.000 1.134 24 R CA 1.318 57.384 56.100 -0.056 0.000 0.952 24 R CB -0.379 29.880 30.300 -0.068 0.000 0.850 24 R HN 0.644 nan 8.270 nan 0.000 0.433 25 E N 1.062 121.222 120.200 -0.066 0.000 2.058 25 E HA -0.197 4.158 4.350 0.008 0.000 0.194 25 E C 2.092 178.653 176.600 -0.066 0.000 0.997 25 E CA 1.233 57.602 56.400 -0.052 0.000 0.801 25 E CB -0.099 29.570 29.700 -0.052 0.000 0.746 25 E HN 0.297 nan 8.360 nan 0.000 0.450 26 L N 0.002 121.148 121.223 -0.129 0.000 2.046 26 L HA -0.165 4.180 4.340 0.008 0.000 0.208 26 L C 2.685 179.552 176.870 -0.004 0.000 1.077 26 L CA 1.097 55.812 54.840 -0.209 0.000 0.747 26 L CB -0.579 41.261 42.059 -0.364 0.000 0.896 26 L HN 0.111 nan 8.230 nan 0.000 0.432 27 A N -0.182 122.649 122.820 0.020 0.000 1.930 27 A HA -0.208 4.117 4.320 0.008 0.000 0.217 27 A C 1.807 179.431 177.584 0.066 0.000 1.175 27 A CA 1.838 53.916 52.037 0.068 0.000 0.627 27 A CB -0.419 18.607 19.000 0.044 0.000 0.815 27 A HN 0.339 nan 8.150 nan 0.000 0.443 28 D N -0.241 120.184 120.400 0.042 0.000 2.312 28 D HA 0.110 4.755 4.640 0.008 0.000 0.211 28 D C 1.685 178.019 176.300 0.057 0.000 0.964 28 D CA 1.124 55.148 54.000 0.039 0.000 0.877 28 D CB -0.091 40.721 40.800 0.021 0.000 0.924 28 D HN 0.442 nan 8.370 nan 0.000 0.515 29 A N -0.613 122.257 122.820 0.084 0.000 2.308 29 A HA 0.496 4.821 4.320 0.008 0.000 0.217 29 A C 1.716 179.398 177.584 0.164 0.000 1.216 29 A CA 0.799 52.907 52.037 0.118 0.000 0.864 29 A CB 0.098 19.175 19.000 0.128 0.000 0.902 29 A HN 0.195 nan 8.150 nan 0.000 0.499 30 G N -2.284 106.607 108.800 0.151 0.000 2.176 30 G HA2 -0.254 3.711 3.960 0.008 0.000 0.232 30 G HA3 -0.254 3.711 3.960 0.008 0.000 0.232 30 G C -0.032 174.936 174.900 0.113 0.000 0.986 30 G CA 0.159 45.323 45.100 0.107 0.000 0.643 30 G HN 0.340 nan 8.290 nan 0.000 0.522 31 Y N 0.704 121.008 120.300 0.007 0.000 2.298 31 Y HA 0.554 5.108 4.550 0.007 0.000 0.329 31 Y C 0.892 176.810 175.900 0.030 0.000 1.293 31 Y CA -0.595 57.516 58.100 0.017 0.000 1.388 31 Y CB 0.745 39.215 38.460 0.017 0.000 1.309 31 Y HN 0.207 nan 8.280 nan 0.000 0.544 32 E N 1.386 121.703 120.200 0.196 0.000 2.146 32 E HA 0.527 4.882 4.350 0.008 0.000 0.282 32 E C -1.772 174.960 176.600 0.221 0.000 0.989 32 E CA -0.434 56.060 56.400 0.156 0.000 0.799 32 E CB 0.727 30.488 29.700 0.101 0.000 1.088 32 E HN 0.407 nan 8.360 nan 0.000 0.397 33 V N 4.235 124.254 119.914 0.175 0.000 2.540 33 V HA 0.275 4.399 4.120 0.008 0.000 0.302 33 V C -0.498 175.676 176.094 0.134 0.000 1.035 33 V CA -0.898 61.492 62.300 0.150 0.000 0.873 33 V CB 1.836 33.710 31.823 0.085 0.000 0.992 33 V HN 0.682 nan 8.190 nan 0.000 0.428 34 D N 2.710 123.185 120.400 0.126 0.000 2.481 34 D HA 0.367 5.012 4.640 0.008 0.000 0.246 34 D C -0.754 175.578 176.300 0.053 0.000 1.109 34 D CA 0.007 54.075 54.000 0.113 0.000 0.845 34 D CB 2.084 43.006 40.800 0.203 0.000 1.160 34 D HN 0.523 nan 8.370 nan 0.000 0.534 35 S N 4.277 120.031 115.700 0.090 0.000 2.456 35 S HA 0.623 5.098 4.470 0.008 0.000 0.316 35 S C -0.579 174.112 174.600 0.152 0.000 1.089 35 S CA -0.710 57.576 58.200 0.144 0.000 1.101 35 S CB 0.562 63.857 63.200 0.158 0.000 0.995 35 S HN 0.407 nan 8.310 nan 0.000 0.468 36 R N 2.790 123.336 120.500 0.077 0.000 2.686 36 R HA 0.332 4.676 4.340 0.008 0.000 0.283 36 R C -1.371 174.646 176.300 -0.471 0.000 0.978 36 R CA -0.956 55.097 56.100 -0.078 0.000 0.897 36 R CB 1.352 31.609 30.300 -0.071 0.000 1.192 36 R HN 0.618 nan 8.270 nan 0.000 0.457 37 D N 1.604 121.691 120.400 -0.521 0.000 2.390 37 D HA 0.076 4.721 4.640 0.008 0.000 0.249 37 D C 0.922 176.993 176.300 -0.381 0.000 1.144 37 D CA 0.167 53.712 54.000 -0.759 0.000 0.880 37 D CB 1.681 42.306 40.800 -0.292 0.000 1.182 37 D HN 0.633 nan 8.370 nan 0.000 0.451 38 A N 4.122 126.753 122.820 -0.314 0.000 1.978 38 A HA -0.128 4.196 4.320 0.008 0.000 0.220 38 A C 2.082 179.584 177.584 -0.137 0.000 1.170 38 A CA 1.942 53.867 52.037 -0.185 0.000 0.636 38 A CB -0.554 18.378 19.000 -0.114 0.000 0.810 38 A HN 0.682 nan 8.150 nan 0.000 0.448 39 A N -0.013 122.747 122.820 -0.100 0.000 2.125 39 A HA -0.016 4.308 4.320 0.008 0.000 0.219 39 A C 2.167 179.713 177.584 -0.064 0.000 1.156 39 A CA 1.976 53.975 52.037 -0.064 0.000 0.671 39 A CB -0.577 18.401 19.000 -0.037 0.000 0.794 39 A HN 1.100 nan 8.150 nan 0.000 0.459 40 S N -1.240 114.414 115.700 -0.076 0.000 2.554 40 S HA 0.380 4.854 4.470 0.008 0.000 0.226 40 S C 0.329 174.897 174.600 -0.053 0.000 0.980 40 S CA 0.185 58.353 58.200 -0.053 0.000 0.939 40 S CB -0.763 62.411 63.200 -0.042 0.000 0.832 40 S HN 0.875 nan 8.310 nan 0.000 0.486 41 V N -1.200 118.670 119.914 -0.073 0.000 2.975 41 V HA 0.809 4.933 4.120 0.008 0.000 0.318 41 V C -0.717 175.337 176.094 -0.067 0.000 1.077 41 V CA -0.963 61.301 62.300 -0.059 0.000 1.000 41 V CB 1.578 33.362 31.823 -0.064 0.000 1.066 41 V HN 0.163 nan 8.190 nan 0.000 0.452 42 E N 1.158 121.325 120.200 -0.055 0.000 2.166 42 E HA 0.731 5.086 4.350 0.008 0.000 0.275 42 E C 0.694 177.242 176.600 -0.086 0.000 0.941 42 E CA 0.140 56.502 56.400 -0.063 0.000 0.784 42 E CB 1.754 31.429 29.700 -0.041 0.000 1.115 42 E HN 0.959 nan 8.360 nan 0.000 0.399 43 A N 3.613 126.362 122.820 -0.117 0.000 1.902 43 A HA 0.027 4.352 4.320 0.008 0.000 0.217 43 A C 1.452 178.931 177.584 -0.174 0.000 1.181 43 A CA 1.084 53.019 52.037 -0.170 0.000 0.623 43 A CB -0.981 17.911 19.000 -0.179 0.000 0.818 43 A HN 0.654 nan 8.150 nan 0.000 0.443 44 G N -0.809 107.919 108.800 -0.119 0.000 2.151 44 G HA2 0.416 4.381 3.960 0.008 0.000 0.269 44 G HA3 0.416 4.381 3.960 0.008 0.000 0.269 44 G C 1.181 176.031 174.900 -0.084 0.000 1.069 44 G CA 0.284 45.324 45.100 -0.100 0.000 1.080 44 G HN 1.664 nan 8.290 nan 0.000 0.405 45 G N 1.847 110.587 108.800 -0.100 0.000 2.179 45 G HA2 -0.285 3.680 3.960 0.008 0.000 0.257 45 G HA3 -0.285 3.680 3.960 0.008 0.000 0.257 45 G C 1.150 176.048 174.900 -0.004 0.000 1.010 45 G CA 0.681 45.752 45.100 -0.048 0.000 0.736 45 G HN 1.190 nan 8.290 nan 0.000 0.513 46 L N -0.754 120.420 121.223 -0.082 0.000 2.079 46 L HA 0.144 4.488 4.340 0.008 0.000 0.210 46 L C 2.313 179.394 176.870 0.351 0.000 1.081 46 L CA 2.290 57.167 54.840 0.062 0.000 0.752 46 L CB -0.475 41.550 42.059 -0.057 0.000 0.896 46 L HN 0.231 nan 8.230 nan 0.000 0.433 47 F N -0.494 119.542 119.950 0.143 0.000 2.780 47 F HA 0.175 4.706 4.527 0.007 0.000 0.299 47 F C 1.172 177.143 175.800 0.285 0.000 1.146 47 F CA -0.880 57.261 58.000 0.234 0.000 1.428 47 F CB -1.160 37.921 39.000 0.135 0.000 1.115 47 F HN 0.007 nan 8.300 nan 0.000 0.583 48 E N 0.804 121.194 120.200 0.317 0.000 2.480 48 E HA 0.188 4.542 4.350 0.008 0.000 0.258 48 E C 1.511 178.135 176.600 0.041 0.000 0.984 48 E CA 1.018 57.512 56.400 0.157 0.000 0.930 48 E CB 0.181 29.922 29.700 0.069 0.000 0.936 48 E HN 0.466 nan 8.360 nan 0.000 0.466 49 G N 3.118 111.906 108.800 -0.019 0.000 2.176 49 G HA2 -0.286 3.679 3.960 0.008 0.000 0.253 49 G HA3 -0.286 3.679 3.960 0.008 0.000 0.253 49 G C -0.073 174.638 174.900 -0.315 0.000 0.979 49 G CA -0.229 44.756 45.100 -0.191 0.000 0.641 49 G HN 0.377 nan 8.290 nan 0.000 0.530 50 F N 1.531 121.520 119.950 0.066 0.000 2.404 50 F HA 0.480 5.011 4.527 0.006 0.000 0.339 50 F C 1.238 177.060 175.800 0.036 0.000 1.105 50 F CA -0.835 57.196 58.000 0.051 0.000 1.087 50 F CB 1.266 40.295 39.000 0.048 0.000 1.143 50 F HN -0.081 nan 8.300 nan 0.000 0.491 51 D N 1.721 122.259 120.400 0.231 0.000 2.234 51 D HA -0.003 4.641 4.640 0.008 0.000 0.205 51 D C 0.087 176.468 176.300 0.135 0.000 0.962 51 D CA 1.164 55.248 54.000 0.140 0.000 0.855 51 D CB 0.457 41.311 40.800 0.090 0.000 0.951 51 D HN 0.164 nan 8.370 nan 0.000 0.500 52 L N 0.468 121.790 121.223 0.166 0.000 2.455 52 L HA 0.363 4.707 4.340 0.008 0.000 0.264 52 L C -1.496 175.359 176.870 -0.025 0.000 0.968 52 L CA -0.781 54.104 54.840 0.074 0.000 0.827 52 L CB 2.519 44.646 42.059 0.113 0.000 1.317 52 L HN -0.354 nan 8.230 nan 0.000 0.407 53 V N 5.729 125.564 119.914 -0.131 0.000 2.531 53 V HA 0.549 4.674 4.120 0.008 0.000 0.301 53 V C -0.532 175.480 176.094 -0.137 0.000 1.034 53 V CA -0.535 61.590 62.300 -0.291 0.000 0.865 53 V CB 1.818 33.208 31.823 -0.721 0.000 0.995 53 V HN 0.599 nan 8.190 nan 0.000 0.424 54 L N 5.978 127.190 121.223 -0.018 0.000 2.333 54 L HA 0.642 4.987 4.340 0.008 0.000 0.280 54 L C -0.904 176.135 176.870 0.282 0.000 1.004 54 L CA -0.423 54.549 54.840 0.220 0.000 0.820 54 L CB 1.796 44.037 42.059 0.303 0.000 1.247 54 L HN 0.402 nan 8.230 nan 0.000 0.416 55 L N 2.606 123.958 121.223 0.214 0.000 2.365 55 L HA 0.854 5.198 4.340 0.008 0.000 0.273 55 L C 0.130 176.721 176.870 -0.465 0.000 1.000 55 L CA -0.515 54.374 54.840 0.080 0.000 0.819 55 L CB 2.179 44.370 42.059 0.219 0.000 1.284 55 L HN 0.679 nan 8.230 nan 0.000 0.418 56 G N 0.733 109.076 108.800 -0.761 0.000 2.659 56 G HA2 0.650 4.614 3.960 0.008 0.000 0.296 56 G HA3 0.650 4.614 3.960 0.008 0.000 0.296 56 G C -1.961 172.440 174.900 -0.831 0.000 1.369 56 G CA -0.468 43.755 45.100 -1.462 0.000 0.937 56 G HN 0.750 nan 8.290 nan 0.000 0.485 57 C N 0.665 119.532 119.300 -0.721 0.000 3.303 57 C HA 0.784 5.249 4.460 0.008 0.000 0.340 57 C C 0.158 174.952 174.990 -0.326 0.000 1.274 57 C CA -0.064 58.657 59.018 -0.496 0.000 1.234 57 C CB 0.875 28.015 27.740 -0.999 0.000 1.532 57 C HN 1.361 nan 8.230 nan 0.000 0.483 58 S N 2.506 118.129 115.700 -0.130 0.000 2.693 58 S HA 0.785 5.260 4.470 0.008 0.000 0.276 58 S C -0.313 174.137 174.600 -0.250 0.000 1.192 58 S CA -0.330 57.774 58.200 -0.159 0.000 0.994 58 S CB 1.306 64.504 63.200 -0.002 0.000 1.012 58 S HN 0.948 nan 8.310 nan 0.000 0.550 59 T N 1.374 115.610 114.554 -0.531 0.000 2.823 59 T HA 0.494 4.849 4.350 0.008 0.000 0.279 59 T C -1.454 172.719 174.700 -0.878 0.000 0.998 59 T CA -0.269 61.540 62.100 -0.486 0.000 0.994 59 T CB 0.348 68.983 68.868 -0.388 0.000 0.960 59 T HN 0.694 nan 8.240 nan 0.000 0.448 60 W N 1.807 122.995 121.300 -0.187 0.000 2.587 60 W HA 0.524 5.189 4.660 0.008 0.000 0.324 60 W C -0.172 176.264 176.519 -0.138 0.000 1.008 60 W CA -0.958 56.280 57.345 -0.179 0.000 1.265 60 W CB 0.952 30.342 29.460 -0.118 0.000 1.328 60 W HN 0.459 nan 8.180 nan 0.000 0.432 61 V N 4.401 124.293 119.914 -0.038 0.000 2.625 61 V HA -0.020 4.104 4.120 0.008 0.000 0.305 61 V C -0.222 175.937 176.094 0.109 0.000 1.055 61 V CA 1.538 63.874 62.300 0.061 0.000 1.209 61 V CB 0.295 32.184 31.823 0.110 0.000 0.877 61 V HN 0.690 nan 8.190 nan 0.000 0.489 62 D N 3.305 123.762 120.400 0.095 0.000 2.648 62 D HA 0.336 4.981 4.640 0.008 0.000 0.244 62 D C -0.040 176.295 176.300 0.058 0.000 1.244 62 D CA -0.516 53.528 54.000 0.073 0.000 0.772 62 D CB 1.590 42.425 40.800 0.058 0.000 1.379 62 D HN 0.454 nan 8.370 nan 0.000 0.428 63 D N 0.005 120.434 120.400 0.048 0.000 2.323 63 D HA 0.031 4.676 4.640 0.008 0.000 0.209 63 D C 0.847 177.159 176.300 0.020 0.000 0.973 63 D CA 0.769 54.794 54.000 0.040 0.000 0.874 63 D CB 0.458 41.280 40.800 0.037 0.000 0.930 63 D HN 0.193 nan 8.370 nan 0.000 0.521 64 S N -0.225 115.482 115.700 0.012 0.000 2.811 64 S HA 0.237 4.711 4.470 0.008 0.000 0.237 64 S C 0.796 175.387 174.600 -0.016 0.000 1.038 64 S CA -0.356 57.846 58.200 0.002 0.000 0.881 64 S CB 1.518 64.725 63.200 0.010 0.000 0.815 64 S HN 0.098 nan 8.310 nan 0.000 0.582 65 I N 1.723 122.282 120.570 -0.018 0.000 2.512 65 I HA 0.354 4.529 4.170 0.008 0.000 0.287 65 I C -0.923 175.169 176.117 -0.042 0.000 1.069 65 I CA -0.386 60.883 61.300 -0.050 0.000 1.056 65 I CB 2.024 40.000 38.000 -0.041 0.000 1.229 65 I HN -0.047 nan 8.210 nan 0.000 0.429 66 E N 5.414 125.566 120.200 -0.081 0.000 2.465 66 E HA 0.191 4.546 4.350 0.008 0.000 0.191 66 E C -0.480 176.103 176.600 -0.029 0.000 1.053 66 E CA -0.083 56.292 56.400 -0.041 0.000 0.869 66 E CB 0.128 29.775 29.700 -0.089 0.000 0.977 66 E HN 0.395 nan 8.360 nan 0.000 0.483 67 L N 1.558 122.729 121.223 -0.085 0.000 2.436 67 L HA 0.065 4.410 4.340 0.008 0.000 0.265 67 L C 0.622 177.550 176.870 0.097 0.000 1.168 67 L CA 0.169 54.964 54.840 -0.076 0.000 0.815 67 L CB 0.534 42.497 42.059 -0.161 0.000 1.109 67 L HN 0.091 nan 8.230 nan 0.000 0.462 68 Q N 1.607 121.512 119.800 0.174 0.000 2.315 68 Q HA -0.085 4.259 4.340 0.008 0.000 0.289 68 Q C 0.217 176.254 176.000 0.062 0.000 1.044 68 Q CA -0.003 55.904 55.803 0.174 0.000 0.920 68 Q CB 0.910 29.790 28.738 0.235 0.000 1.214 68 Q HN 0.589 nan 8.270 nan 0.000 0.392 69 D N 3.013 123.382 120.400 -0.053 0.000 2.158 69 D HA -0.185 4.460 4.640 0.008 0.000 0.197 69 D C 0.809 177.118 176.300 0.014 0.000 0.995 69 D CA 1.388 55.367 54.000 -0.035 0.000 0.846 69 D CB 0.236 40.980 40.800 -0.094 0.000 0.941 69 D HN 0.582 nan 8.370 nan 0.000 0.456 70 D N -0.690 119.728 120.400 0.031 0.000 2.219 70 D HA -0.116 4.528 4.640 0.008 0.000 0.205 70 D C 1.733 178.072 176.300 0.064 0.000 0.970 70 D CA 0.317 54.337 54.000 0.033 0.000 0.851 70 D CB -0.279 40.540 40.800 0.033 0.000 0.943 70 D HN 0.240 nan 8.370 nan 0.000 0.488 71 F N 0.860 120.801 119.950 -0.015 0.000 2.512 71 F HA 0.111 4.643 4.527 0.008 0.000 0.296 71 F C 2.080 177.905 175.800 0.042 0.000 1.110 71 F CA 0.138 58.142 58.000 0.006 0.000 1.446 71 F CB 0.087 39.084 39.000 -0.006 0.000 1.092 71 F HN -0.184 nan 8.300 nan 0.000 0.554 72 I N 1.085 121.760 120.570 0.176 0.000 2.163 72 I HA -0.256 3.919 4.170 0.008 0.000 0.243 72 I C -0.628 175.552 176.117 0.106 0.000 1.085 72 I CA 1.334 62.728 61.300 0.157 0.000 1.347 72 I CB -1.691 36.362 38.000 0.089 0.000 1.044 72 I HN 0.063 nan 8.210 nan 0.000 0.408 73 P HA -0.195 nan 4.420 nan 0.000 0.216 73 P C 1.794 179.051 177.300 -0.072 0.000 1.150 73 P CA 1.230 64.315 63.100 -0.025 0.000 0.837 73 P CB 0.004 31.675 31.700 -0.048 0.000 0.786 74 L N -1.445 119.680 121.223 -0.163 0.000 2.027 74 L HA -0.072 4.272 4.340 0.008 0.000 0.206 74 L C 2.285 179.061 176.870 -0.158 0.000 1.074 74 L CA 1.680 56.366 54.840 -0.257 0.000 0.745 74 L CB -1.557 40.179 42.059 -0.538 0.000 0.898 74 L HN -0.157 nan 8.230 nan 0.000 0.433 75 F N 0.699 120.531 119.950 -0.196 0.000 2.095 75 F HA -0.255 4.276 4.527 0.007 0.000 0.298 75 F C 2.039 177.832 175.800 -0.013 0.000 1.104 75 F CA 2.081 60.083 58.000 0.003 0.000 1.232 75 F CB -0.379 38.728 39.000 0.178 0.000 0.987 75 F HN 0.212 nan 8.300 nan 0.000 0.475 76 D N -0.734 119.709 120.400 0.071 0.000 2.310 76 D HA -0.058 4.587 4.640 0.008 0.000 0.212 76 D C 1.536 177.761 176.300 -0.124 0.000 0.965 76 D CA 0.953 54.933 54.000 -0.034 0.000 0.879 76 D CB -0.012 40.813 40.800 0.043 0.000 0.921 76 D HN 0.161 nan 8.370 nan 0.000 0.510 77 S N -0.142 115.473 115.700 -0.142 0.000 2.651 77 S HA 0.131 4.606 4.470 0.008 0.000 0.246 77 S C 1.275 175.758 174.600 -0.195 0.000 1.039 77 S CA -0.375 57.734 58.200 -0.151 0.000 1.013 77 S CB 0.523 63.644 63.200 -0.132 0.000 0.861 77 S HN 0.038 nan 8.310 nan 0.000 0.485 78 L N 3.022 124.105 121.223 -0.233 0.000 2.191 78 L HA -0.046 4.298 4.340 0.008 0.000 0.212 78 L C 2.569 179.315 176.870 -0.206 0.000 1.103 78 L CA 1.569 56.273 54.840 -0.228 0.000 0.769 78 L CB -0.328 41.597 42.059 -0.223 0.000 0.908 78 L HN 0.409 nan 8.230 nan 0.000 0.438 79 E N -0.569 119.525 120.200 -0.176 0.000 2.472 79 E HA -0.213 4.141 4.350 0.008 0.000 0.200 79 E C 1.063 177.582 176.600 -0.135 0.000 1.046 79 E CA 0.997 57.318 56.400 -0.132 0.000 0.871 79 E CB -0.246 29.389 29.700 -0.109 0.000 0.806 79 E HN 0.631 nan 8.360 nan 0.000 0.533 80 E N 0.521 120.620 120.200 -0.168 0.000 2.481 80 E HA 0.023 4.378 4.350 0.008 0.000 0.198 80 E C 1.174 177.639 176.600 -0.224 0.000 1.027 80 E CA 0.606 56.912 56.400 -0.157 0.000 0.900 80 E CB 0.496 30.111 29.700 -0.142 0.000 0.993 80 E HN 0.432 nan 8.360 nan 0.000 0.482 81 T N -2.761 111.578 114.554 -0.357 0.000 3.067 81 T HA 0.133 4.487 4.350 0.008 0.000 0.261 81 T C 1.484 175.902 174.700 -0.470 0.000 1.110 81 T CA 0.511 62.234 62.100 -0.628 0.000 1.113 81 T CB 0.399 68.456 68.868 -1.351 0.000 0.917 81 T HN 0.168 nan 8.240 nan 0.000 0.499 82 G N 0.639 109.315 108.800 -0.207 0.000 2.215 82 G HA2 0.028 3.992 3.960 0.008 0.000 0.198 82 G HA3 0.028 3.992 3.960 0.008 0.000 0.198 82 G C 0.723 175.721 174.900 0.164 0.000 1.047 82 G CA -0.090 45.010 45.100 0.000 0.000 0.747 82 G HN 0.918 nan 8.290 nan 0.000 0.495 83 A N -0.404 122.491 122.820 0.126 0.000 2.067 83 A HA 0.351 4.675 4.320 0.008 0.000 0.217 83 A C 1.529 179.208 177.584 0.158 0.000 1.156 83 A CA 1.590 53.791 52.037 0.273 0.000 0.683 83 A CB -0.125 19.035 19.000 0.266 0.000 0.808 83 A HN 1.356 nan 8.150 nan 0.000 0.455 84 Q N -0.197 119.658 119.800 0.091 0.000 2.263 84 Q HA 0.338 4.683 4.340 0.008 0.000 0.289 84 Q C 0.782 176.825 176.000 0.071 0.000 1.061 84 Q CA 0.493 56.336 55.803 0.065 0.000 0.927 84 Q CB -0.053 28.708 28.738 0.038 0.000 1.154 84 Q HN 0.988 nan 8.270 nan 0.000 0.378 85 G N 2.786 111.623 108.800 0.062 0.000 2.166 85 G HA2 -0.363 3.601 3.960 0.008 0.000 0.260 85 G HA3 -0.363 3.601 3.960 0.008 0.000 0.260 85 G C 0.072 175.011 174.900 0.065 0.000 0.986 85 G CA 0.518 45.650 45.100 0.054 0.000 0.683 85 G HN 0.756 nan 8.290 nan 0.000 0.527 86 R N 0.581 121.134 120.500 0.089 0.000 2.410 86 R HA 0.577 4.921 4.340 0.008 0.000 0.288 86 R C 0.412 176.743 176.300 0.052 0.000 1.051 86 R CA -0.461 55.692 56.100 0.089 0.000 1.021 86 R CB 0.408 30.799 30.300 0.152 0.000 1.032 86 R HN 0.186 nan 8.270 nan 0.000 0.481 87 K N 3.498 123.918 120.400 0.034 0.000 2.349 87 K HA 0.224 4.549 4.320 0.008 0.000 0.289 87 K C -0.686 175.908 176.600 -0.010 0.000 1.064 87 K CA -0.317 55.979 56.287 0.016 0.000 0.947 87 K CB 0.637 33.148 32.500 0.018 0.000 1.007 87 K HN 0.489 nan 8.250 nan 0.000 0.478 88 V N -0.645 119.269 119.914 -0.001 0.000 3.040 88 V HA 0.963 5.088 4.120 0.008 0.000 0.312 88 V C -1.036 175.084 176.094 0.044 0.000 1.115 88 V CA -1.031 61.265 62.300 -0.007 0.000 0.998 88 V CB 1.930 33.752 31.823 -0.001 0.000 1.042 88 V HN 0.716 nan 8.190 nan 0.000 0.433 89 A N 0.930 123.815 122.820 0.107 0.000 2.594 89 A HA 0.891 5.215 4.320 0.008 0.000 0.295 89 A C -0.824 176.982 177.584 0.371 0.000 1.071 89 A CA -0.377 51.801 52.037 0.236 0.000 0.685 89 A CB 1.584 20.693 19.000 0.181 0.000 1.285 89 A HN 1.361 nan 8.150 nan 0.000 0.405 90 C N 0.369 119.906 119.300 0.396 0.000 2.667 90 C HA 0.999 5.464 4.460 0.008 0.000 0.323 90 C C -0.800 174.292 174.990 0.170 0.000 1.214 90 C CA -0.637 58.510 59.018 0.215 0.000 1.721 90 C CB 0.822 28.588 27.740 0.044 0.000 2.275 90 C HN 0.964 nan 8.230 nan 0.000 0.491 91 F N -0.607 119.236 119.950 -0.178 0.000 2.686 91 F HA 0.933 5.464 4.527 0.007 0.000 0.311 91 F C -0.224 175.400 175.800 -0.293 0.000 1.128 91 F CA -0.615 57.147 58.000 -0.397 0.000 0.946 91 F CB 1.276 39.938 39.000 -0.563 0.000 1.336 91 F HN 0.936 nan 8.300 nan 0.000 0.457 92 G N -0.363 108.323 108.800 -0.190 0.000 2.579 92 G HA2 0.500 4.465 3.960 0.008 0.000 0.292 92 G HA3 0.500 4.465 3.960 0.008 0.000 0.292 92 G C -2.294 172.496 174.900 -0.184 0.000 1.484 92 G CA -0.832 44.113 45.100 -0.258 0.000 0.813 92 G HN 0.956 nan 8.290 nan 0.000 0.515 93 C N -0.252 118.955 119.300 -0.156 0.000 2.397 93 C HA 1.079 5.543 4.460 0.008 0.000 0.343 93 C C 1.059 175.921 174.990 -0.214 0.000 1.188 93 C CA 0.775 59.715 59.018 -0.128 0.000 1.992 93 C CB 1.018 28.726 27.740 -0.054 0.000 2.358 93 C HN 1.392 nan 8.230 nan 0.000 0.518 94 G N 0.709 109.421 108.800 -0.148 0.000 2.578 94 G HA2 0.576 4.541 3.960 0.008 0.000 0.302 94 G HA3 0.576 4.541 3.960 0.008 0.000 0.302 94 G C -2.382 172.585 174.900 0.112 0.000 1.243 94 G CA 0.015 45.025 45.100 -0.150 0.000 0.843 94 G HN 0.568 nan 8.290 nan 0.000 0.486 95 D N -0.961 119.606 120.400 0.277 0.000 2.890 95 D HA 0.375 5.020 4.640 0.008 0.000 0.233 95 D C 1.162 177.664 176.300 0.338 0.000 1.306 95 D CA 0.157 54.335 54.000 0.296 0.000 0.929 95 D CB 1.859 42.826 40.800 0.277 0.000 1.512 95 D HN 0.410 nan 8.370 nan 0.000 0.568 96 S N 1.442 117.091 115.700 -0.085 0.000 2.595 96 S HA -0.128 4.347 4.470 0.008 0.000 0.235 96 S C 1.631 176.123 174.600 -0.180 0.000 0.974 96 S CA 0.970 58.918 58.200 -0.420 0.000 0.942 96 S CB -0.301 62.442 63.200 -0.761 0.000 0.766 96 S HN 0.390 nan 8.310 nan 0.000 0.536 97 S N -0.402 115.230 115.700 -0.113 0.000 2.522 97 S HA 0.128 4.603 4.470 0.008 0.000 0.227 97 S C 0.156 174.552 174.600 -0.339 0.000 0.986 97 S CA -0.427 57.638 58.200 -0.226 0.000 0.929 97 S CB -0.620 62.418 63.200 -0.269 0.000 0.769 97 S HN 0.556 nan 8.310 nan 0.000 0.529 98 Y N 1.820 122.092 120.300 -0.047 0.000 2.335 98 Y HA 0.431 4.986 4.550 0.008 0.000 0.323 98 Y C 1.604 177.463 175.900 -0.068 0.000 1.224 98 Y CA -0.765 57.309 58.100 -0.043 0.000 1.241 98 Y CB 0.896 39.350 38.460 -0.009 0.000 1.235 98 Y HN 0.138 nan 8.280 nan 0.000 0.492 99 E N 1.373 121.564 120.200 -0.015 0.000 2.051 99 E HA -0.195 4.159 4.350 0.008 0.000 0.192 99 E C -0.399 176.058 176.600 -0.237 0.000 0.991 99 E CA 1.184 57.438 56.400 -0.242 0.000 0.799 99 E CB -0.064 29.310 29.700 -0.543 0.000 0.748 99 E HN 0.627 nan 8.360 nan 0.000 0.449 100 Y N 0.751 121.129 120.300 0.129 0.000 2.724 100 Y HA 0.166 4.721 4.550 0.008 0.000 0.332 100 Y C -0.539 175.412 175.900 0.085 0.000 1.276 100 Y CA -0.992 57.151 58.100 0.072 0.000 1.597 100 Y CB -0.528 37.938 38.460 0.009 0.000 1.584 100 Y HN 0.038 nan 8.280 nan 0.000 0.478 101 F N 1.552 121.550 119.950 0.080 0.000 2.533 101 F HA 0.180 4.712 4.527 0.008 0.000 0.378 101 F C 0.762 176.554 175.800 -0.013 0.000 1.070 101 F CA -0.660 57.355 58.000 0.024 0.000 1.172 101 F CB -0.064 38.943 39.000 0.011 0.000 1.085 101 F HN 0.583 nan 8.300 nan 0.000 0.552 102 C N 4.765 123.704 119.300 -0.601 0.000 4.268 102 C HA -0.212 4.253 4.460 0.008 0.000 0.299 102 C C 2.128 176.911 174.990 -0.345 0.000 1.429 102 C CA 0.675 59.336 59.018 -0.594 0.000 2.018 102 C CB -2.505 24.723 27.740 -0.854 0.000 1.277 102 C HN 1.179 nan 8.230 nan 0.000 0.767 103 G N 0.010 108.691 108.800 -0.198 0.000 2.450 103 G HA2 0.029 3.994 3.960 0.008 0.000 0.220 103 G HA3 0.029 3.994 3.960 0.008 0.000 0.220 103 G C 1.612 176.391 174.900 -0.201 0.000 1.130 103 G CA 1.028 46.048 45.100 -0.133 0.000 0.760 103 G HN 1.095 nan 8.290 nan 0.000 0.557 104 A N 0.213 122.881 122.820 -0.253 0.000 1.940 104 A HA 0.028 4.353 4.320 0.008 0.000 0.219 104 A C 2.598 180.016 177.584 -0.277 0.000 1.176 104 A CA 1.867 53.725 52.037 -0.298 0.000 0.631 104 A CB -0.530 18.268 19.000 -0.337 0.000 0.814 104 A HN 0.279 nan 8.150 nan 0.000 0.446 105 V N 0.583 120.340 119.914 -0.262 0.000 2.295 105 V HA -0.243 3.882 4.120 0.008 0.000 0.246 105 V C 2.155 178.179 176.094 -0.117 0.000 1.049 105 V CA 2.210 64.385 62.300 -0.209 0.000 1.024 105 V CB -0.793 30.896 31.823 -0.223 0.000 0.648 105 V HN 0.512 nan 8.190 nan 0.000 0.447 106 D N 0.479 120.815 120.400 -0.106 0.000 2.117 106 D HA -0.133 4.511 4.640 0.008 0.000 0.197 106 D C 2.251 178.540 176.300 -0.018 0.000 0.987 106 D CA 1.675 55.647 54.000 -0.047 0.000 0.829 106 D CB -0.228 40.544 40.800 -0.047 0.000 0.961 106 D HN 0.450 nan 8.370 nan 0.000 0.460 107 A N 0.910 123.696 122.820 -0.057 0.000 1.877 107 A HA -0.150 4.175 4.320 0.008 0.000 0.216 107 A C 2.387 180.079 177.584 0.179 0.000 1.186 107 A CA 1.016 53.050 52.037 -0.004 0.000 0.620 107 A CB -0.720 18.169 19.000 -0.186 0.000 0.822 107 A HN 0.177 nan 8.150 nan 0.000 0.443 108 I N -0.662 119.988 120.570 0.133 0.000 2.252 108 I HA -0.223 3.952 4.170 0.008 0.000 0.245 108 I C 2.528 178.757 176.117 0.186 0.000 1.102 108 I CA 1.428 62.893 61.300 0.275 0.000 1.385 108 I CB -0.417 37.665 38.000 0.135 0.000 1.064 108 I HN 0.403 nan 8.210 nan 0.000 0.414 109 E N 0.474 120.735 120.200 0.102 0.000 2.077 109 E HA -0.261 4.094 4.350 0.008 0.000 0.193 109 E C 2.140 178.795 176.600 0.092 0.000 0.989 109 E CA 1.137 57.592 56.400 0.091 0.000 0.800 109 E CB -0.080 29.657 29.700 0.063 0.000 0.746 109 E HN 0.431 nan 8.360 nan 0.000 0.452 110 E N 0.902 121.156 120.200 0.090 0.000 2.077 110 E HA -0.215 4.139 4.350 0.008 0.000 0.193 110 E C 2.072 178.722 176.600 0.083 0.000 0.989 110 E CA 0.967 57.414 56.400 0.079 0.000 0.800 110 E CB 0.065 29.809 29.700 0.073 0.000 0.746 110 E HN 0.034 nan 8.360 nan 0.000 0.452 111 K N 0.447 120.915 120.400 0.114 0.000 2.057 111 K HA -0.103 4.221 4.320 0.008 0.000 0.206 111 K C 2.332 178.953 176.600 0.035 0.000 1.050 111 K CA 0.687 57.001 56.287 0.044 0.000 0.935 111 K CB -0.038 32.438 32.500 -0.039 0.000 0.715 111 K HN 0.091 nan 8.250 nan 0.000 0.439 112 L N 0.860 122.133 121.223 0.083 0.000 2.046 112 L HA -0.211 4.134 4.340 0.008 0.000 0.208 112 L C 2.403 179.315 176.870 0.070 0.000 1.077 112 L CA 1.478 56.374 54.840 0.093 0.000 0.747 112 L CB -0.273 41.862 42.059 0.128 0.000 0.896 112 L HN 0.167 nan 8.230 nan 0.000 0.432 113 K N -0.259 120.179 120.400 0.064 0.000 2.026 113 K HA -0.161 4.164 4.320 0.008 0.000 0.208 113 K C 1.885 178.506 176.600 0.036 0.000 1.048 113 K CA 1.443 57.760 56.287 0.050 0.000 0.929 113 K CB -0.165 32.364 32.500 0.047 0.000 0.713 113 K HN 0.255 nan 8.250 nan 0.000 0.439 114 N N 0.818 119.536 118.700 0.029 0.000 2.289 114 N HA -0.115 4.629 4.740 0.008 0.000 0.184 114 N C 1.371 176.885 175.510 0.007 0.000 1.016 114 N CA 0.964 54.023 53.050 0.015 0.000 0.872 114 N CB 0.012 38.502 38.487 0.004 0.000 0.973 114 N HN 0.187 nan 8.380 nan 0.000 0.433 115 L N -0.835 120.394 121.223 0.010 0.000 2.592 115 L HA 0.201 4.546 4.340 0.008 0.000 0.227 115 L C 0.996 177.881 176.870 0.025 0.000 1.127 115 L CA 0.150 54.994 54.840 0.007 0.000 0.884 115 L CB -0.177 41.884 42.059 0.003 0.000 1.065 115 L HN 0.167 nan 8.230 nan 0.000 0.457 116 G N 0.474 109.294 108.800 0.032 0.000 2.132 116 G HA2 -0.238 3.726 3.960 0.008 0.000 0.228 116 G HA3 -0.238 3.726 3.960 0.008 0.000 0.228 116 G C 0.369 175.299 174.900 0.051 0.000 1.000 116 G CA 0.090 45.212 45.100 0.037 0.000 0.693 116 G HN 0.480 nan 8.290 nan 0.000 0.515 117 A N -0.494 122.365 122.820 0.065 0.000 2.296 117 A HA 0.694 5.019 4.320 0.008 0.000 0.264 117 A C 0.489 178.108 177.584 0.058 0.000 1.097 117 A CA 0.198 52.281 52.037 0.077 0.000 0.811 117 A CB 0.542 19.603 19.000 0.102 0.000 1.072 117 A HN 0.497 nan 8.150 nan 0.000 0.495 118 E N 1.110 121.341 120.200 0.051 0.000 2.073 118 E HA 0.320 4.675 4.350 0.008 0.000 0.269 118 E C -0.937 175.686 176.600 0.037 0.000 0.917 118 E CA -0.574 55.849 56.400 0.038 0.000 0.757 118 E CB 0.442 30.160 29.700 0.030 0.000 1.111 118 E HN 0.473 nan 8.360 nan 0.000 0.410 119 I N 5.736 126.332 120.570 0.043 0.000 2.421 119 I HA -0.035 4.140 4.170 0.008 0.000 0.291 119 I C 1.329 177.465 176.117 0.031 0.000 1.089 119 I CA 0.214 61.544 61.300 0.050 0.000 1.354 119 I CB 0.830 38.869 38.000 0.065 0.000 1.413 119 I HN 0.485 nan 8.210 nan 0.000 0.513 120 V N 5.662 125.582 119.914 0.010 0.000 2.871 120 V HA -0.080 4.045 4.120 0.008 0.000 0.256 120 V C 0.709 176.777 176.094 -0.044 0.000 1.082 120 V CA 1.232 63.516 62.300 -0.027 0.000 1.105 120 V CB -0.235 31.556 31.823 -0.055 0.000 0.713 120 V HN 0.836 nan 8.190 nan 0.000 0.473 121 Q N -1.017 118.777 119.800 -0.010 0.000 2.527 121 Q HA 0.299 4.644 4.340 0.008 0.000 0.280 121 Q C -1.557 174.525 176.000 0.137 0.000 0.977 121 Q CA -0.653 55.153 55.803 0.005 0.000 0.837 121 Q CB 1.607 30.246 28.738 -0.165 0.000 1.454 121 Q HN 0.153 nan 8.270 nan 0.000 0.387 122 D N 0.596 121.098 120.400 0.170 0.000 2.382 122 D HA 0.373 5.018 4.640 0.008 0.000 0.240 122 D C 0.168 176.689 176.300 0.367 0.000 1.146 122 D CA 0.734 54.856 54.000 0.203 0.000 0.897 122 D CB 0.654 41.548 40.800 0.157 0.000 1.197 122 D HN 0.641 nan 8.370 nan 0.000 0.432 123 G N 0.588 109.533 108.800 0.241 0.000 2.484 123 G HA2 0.245 4.210 3.960 0.008 0.000 0.235 123 G HA3 0.245 4.210 3.960 0.008 0.000 0.235 123 G C -0.303 174.567 174.900 -0.049 0.000 1.282 123 G CA -0.384 44.816 45.100 0.167 0.000 0.857 123 G HN 0.367 nan 8.290 nan 0.000 0.571 124 L N 1.583 122.509 121.223 -0.495 0.000 2.281 124 L HA 0.502 4.847 4.340 0.008 0.000 0.285 124 L C 0.398 177.038 176.870 -0.382 0.000 1.074 124 L CA -0.407 53.981 54.840 -0.754 0.000 0.817 124 L CB 0.564 41.656 42.059 -1.613 0.000 1.168 124 L HN 0.507 nan 8.230 nan 0.000 0.434 125 R N 6.229 126.583 120.500 -0.244 0.000 2.337 125 R HA 0.551 4.896 4.340 0.008 0.000 0.319 125 R C -1.005 175.233 176.300 -0.103 0.000 0.954 125 R CA -0.480 55.471 56.100 -0.248 0.000 0.840 125 R CB 1.207 31.323 30.300 -0.306 0.000 1.164 125 R HN 0.616 nan 8.270 nan 0.000 0.472 126 I N 1.843 122.357 120.570 -0.094 0.000 2.336 126 I HA 0.146 4.320 4.170 0.008 0.000 0.292 126 I C -0.211 175.997 176.117 0.153 0.000 0.991 126 I CA -0.558 60.761 61.300 0.031 0.000 1.227 126 I CB 1.526 39.522 38.000 -0.008 0.000 1.366 126 I HN 0.414 nan 8.210 nan 0.000 0.466 127 D N 5.131 125.674 120.400 0.239 0.000 2.280 127 D HA 0.563 5.208 4.640 0.008 0.000 0.236 127 D C 0.418 176.768 176.300 0.084 0.000 1.082 127 D CA 0.752 54.894 54.000 0.236 0.000 0.834 127 D CB 1.267 42.116 40.800 0.081 0.000 1.100 127 D HN 0.787 nan 8.370 nan 0.000 0.486 128 G N 3.965 112.803 108.800 0.063 0.000 2.553 128 G HA2 -0.227 3.738 3.960 0.008 0.000 0.242 128 G HA3 -0.227 3.738 3.960 0.008 0.000 0.242 128 G C -0.323 174.580 174.900 0.005 0.000 1.277 128 G CA -0.186 44.926 45.100 0.020 0.000 0.910 128 G HN 0.662 nan 8.290 nan 0.000 0.576 129 D N 1.938 122.329 120.400 -0.016 0.000 2.358 129 D HA 0.367 5.012 4.640 0.008 0.000 0.258 129 D C 0.031 176.304 176.300 -0.044 0.000 1.223 129 D CA -1.269 52.704 54.000 -0.045 0.000 0.886 129 D CB 1.146 41.908 40.800 -0.065 0.000 1.120 129 D HN 0.124 nan 8.370 nan 0.000 0.482 130 P HA -0.116 nan 4.420 nan 0.000 0.222 130 P C 1.013 178.317 177.300 0.008 0.000 1.147 130 P CA 0.715 63.839 63.100 0.039 0.000 0.790 130 P CB 0.331 32.131 31.700 0.166 0.000 0.780 131 R N 0.167 120.514 120.500 -0.255 0.000 2.152 131 R HA -0.001 4.343 4.340 0.008 0.000 0.232 131 R C 2.270 178.525 176.300 -0.075 0.000 1.117 131 R CA 1.325 57.244 56.100 -0.301 0.000 0.981 131 R CB -0.743 29.290 30.300 -0.445 0.000 0.870 131 R HN 0.166 nan 8.270 nan 0.000 0.451 132 A N 0.374 123.163 122.820 -0.052 0.000 2.169 132 A HA 0.217 4.542 4.320 0.008 0.000 0.212 132 A C 1.646 179.235 177.584 0.008 0.000 1.153 132 A CA 0.860 52.885 52.037 -0.019 0.000 0.756 132 A CB 0.195 19.180 19.000 -0.025 0.000 0.813 132 A HN 0.287 nan 8.150 nan 0.000 0.471 133 A N -0.723 122.114 122.820 0.028 0.000 2.574 133 A HA 0.370 4.695 4.320 0.008 0.000 0.283 133 A C 1.535 179.154 177.584 0.059 0.000 1.270 133 A CA 0.236 52.296 52.037 0.038 0.000 0.945 133 A CB -0.443 18.577 19.000 0.034 0.000 1.127 133 A HN 0.446 nan 8.150 nan 0.000 0.522 134 R N 0.482 121.030 120.500 0.081 0.000 2.103 134 R HA -0.202 4.143 4.340 0.008 0.000 0.242 134 R C 1.067 177.396 176.300 0.050 0.000 1.142 134 R CA 2.271 58.428 56.100 0.094 0.000 0.960 134 R CB -0.145 30.227 30.300 0.120 0.000 0.858 134 R HN 0.438 nan 8.270 nan 0.000 0.439 135 D N 0.306 120.729 120.400 0.037 0.000 2.123 135 D HA -0.150 4.494 4.640 0.008 0.000 0.196 135 D C 1.398 177.721 176.300 0.039 0.000 0.992 135 D CA 1.453 55.469 54.000 0.027 0.000 0.833 135 D CB -0.365 40.446 40.800 0.019 0.000 0.954 135 D HN 0.297 nan 8.370 nan 0.000 0.455 136 D N 0.155 120.582 120.400 0.045 0.000 2.117 136 D HA -0.079 4.566 4.640 0.008 0.000 0.197 136 D C 2.290 178.638 176.300 0.081 0.000 0.987 136 D CA 0.416 54.453 54.000 0.061 0.000 0.829 136 D CB -0.302 40.521 40.800 0.039 0.000 0.961 136 D HN 0.273 nan 8.370 nan 0.000 0.460 137 I N 0.266 120.862 120.570 0.043 0.000 2.142 137 I HA -0.240 3.934 4.170 0.008 0.000 0.240 137 I C 2.433 178.610 176.117 0.100 0.000 1.078 137 I CA 0.685 62.002 61.300 0.028 0.000 1.343 137 I CB -0.351 37.623 38.000 -0.042 0.000 1.046 137 I HN -0.106 nan 8.210 nan 0.000 0.405 138 V N 1.209 121.154 119.914 0.053 0.000 2.287 138 V HA -0.273 3.852 4.120 0.008 0.000 0.248 138 V C 2.589 178.738 176.094 0.093 0.000 1.053 138 V CA 2.356 64.684 62.300 0.047 0.000 1.027 138 V CB -1.498 30.333 31.823 0.013 0.000 0.646 138 V HN 0.617 nan 8.190 nan 0.000 0.447 139 G N -1.779 107.079 108.800 0.098 0.000 2.418 139 G HA2 -0.331 3.634 3.960 0.008 0.000 0.217 139 G HA3 -0.331 3.634 3.960 0.008 0.000 0.217 139 G C 1.377 176.396 174.900 0.200 0.000 1.158 139 G CA 0.807 45.975 45.100 0.113 0.000 0.771 139 G HN 0.639 nan 8.290 nan 0.000 0.545 140 W N 1.700 123.007 121.300 0.012 0.000 2.358 140 W HA 0.094 4.758 4.660 0.007 0.000 0.303 140 W C 2.751 179.255 176.519 -0.025 0.000 1.208 140 W CA 2.096 59.440 57.345 -0.002 0.000 1.274 140 W CB -0.112 29.335 29.460 -0.022 0.000 1.138 140 W HN 0.246 nan 8.180 nan 0.000 0.515 141 A N -0.600 122.306 122.820 0.143 0.000 1.940 141 A HA -0.314 4.011 4.320 0.008 0.000 0.219 141 A C 2.101 179.585 177.584 -0.167 0.000 1.176 141 A CA 1.971 53.954 52.037 -0.090 0.000 0.631 141 A CB -1.547 17.451 19.000 -0.003 0.000 0.814 141 A HN 0.640 nan 8.150 nan 0.000 0.446 142 H N -0.144 118.849 119.070 -0.128 0.000 2.353 142 H HA -0.132 4.429 4.556 0.008 0.000 0.300 142 H C 1.149 176.391 175.328 -0.144 0.000 1.090 142 H CA 1.832 57.814 56.048 -0.109 0.000 1.327 142 H CB -0.044 29.686 29.762 -0.052 0.000 1.383 142 H HN 0.400 nan 8.280 nan 0.000 0.508 143 D N 0.166 120.451 120.400 -0.191 0.000 2.183 143 D HA -0.092 4.553 4.640 0.008 0.000 0.203 143 D C 2.486 178.572 176.300 -0.357 0.000 0.969 143 D CA 0.570 54.423 54.000 -0.245 0.000 0.842 143 D CB -0.112 40.597 40.800 -0.152 0.000 0.957 143 D HN 0.225 nan 8.370 nan 0.000 0.484 144 V N 1.203 120.808 119.914 -0.515 0.000 2.358 144 V HA -0.207 3.918 4.120 0.008 0.000 0.246 144 V C 2.455 178.350 176.094 -0.333 0.000 1.047 144 V CA 1.435 63.421 62.300 -0.523 0.000 1.035 144 V CB -0.316 31.041 31.823 -0.777 0.000 0.658 144 V HN 0.140 nan 8.190 nan 0.000 0.452 145 R N 0.151 120.460 120.500 -0.319 0.000 2.105 145 R HA -0.121 4.223 4.340 0.008 0.000 0.239 145 R C 2.392 178.609 176.300 -0.137 0.000 1.135 145 R CA 1.422 57.409 56.100 -0.189 0.000 0.967 145 R CB -0.770 29.423 30.300 -0.179 0.000 0.861 145 R HN 0.594 nan 8.270 nan 0.000 0.442 146 G N 0.368 109.032 108.800 -0.227 0.000 2.471 146 G HA2 -0.174 3.790 3.960 0.008 0.000 0.219 146 G HA3 -0.174 3.790 3.960 0.008 0.000 0.219 146 G C 1.297 176.125 174.900 -0.120 0.000 1.125 146 G CA 0.665 45.655 45.100 -0.183 0.000 0.775 146 G HN 0.399 nan 8.290 nan 0.000 0.548 147 A N -0.710 122.034 122.820 -0.126 0.000 2.238 147 A HA 0.532 4.857 4.320 0.008 0.000 0.210 147 A C 0.765 178.314 177.584 -0.058 0.000 1.179 147 A CA 0.075 52.058 52.037 -0.090 0.000 0.827 147 A CB 0.120 19.050 19.000 -0.117 0.000 0.856 147 A HN 0.221 nan 8.150 nan 0.000 0.488 148 I N 0.000 120.543 120.570 -0.045 0.000 2.984 148 I HA 0.000 4.175 4.170 0.008 0.000 0.288 148 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 148 I CB 0.000 38.031 38.000 0.051 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494