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 1dui_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKcVSYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLNVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVLAXXXXXX XXXVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIcSTLP GNKYGAKSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGNS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.418 177.584 -0.277 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 K N -0.958 119.210 120.400 -0.387 0.000 2.556 2 K HA 0.704 5.030 4.320 0.011 0.000 0.289 2 K C -1.054 175.246 176.600 -0.499 0.000 1.040 2 K CA -0.249 55.537 56.287 -0.835 0.000 0.894 2 K CB 1.431 33.532 32.500 -0.665 0.000 1.547 2 K HN 1.750 nan 8.250 nan 0.000 0.417 3 c N -0.591 117.709 118.600 -0.500 0.000 3.090 3 c HA 0.864 5.441 4.570 0.011 0.000 0.305 3 c C -0.833 173.239 174.090 -0.031 0.000 1.292 3 c CA -0.867 55.372 56.329 -0.150 0.000 1.482 3 c CB 0.893 43.376 42.510 -0.045 0.000 1.897 3 c HN 0.482 nan 8.230 nan 0.000 0.469 4 V N 2.723 122.647 119.914 0.016 0.000 2.531 4 V HA 0.602 4.729 4.120 0.011 0.000 0.301 4 V C 0.667 176.798 176.094 0.060 0.000 1.034 4 V CA 0.100 62.425 62.300 0.041 0.000 0.865 4 V CB 1.912 33.763 31.823 0.046 0.000 0.995 4 V HN 1.278 nan 8.190 nan 0.000 0.424 5 S N 4.507 120.233 115.700 0.043 0.000 2.560 5 S HA -0.016 4.461 4.470 0.011 0.000 0.276 5 S C 0.910 175.546 174.600 0.059 0.000 1.350 5 S CA 0.690 58.917 58.200 0.044 0.000 1.024 5 S CB 0.074 63.287 63.200 0.021 0.000 0.864 5 S HN 0.925 nan 8.310 nan 0.000 0.536 6 Y N 0.144 120.506 120.300 0.102 0.000 2.616 6 Y HA 0.353 4.909 4.550 0.009 0.000 0.296 6 Y C 1.863 177.798 175.900 0.059 0.000 1.154 6 Y CA 0.009 58.148 58.100 0.064 0.000 1.325 6 Y CB -0.928 37.557 38.460 0.042 0.000 1.007 6 Y HN 0.647 nan 8.280 nan 0.000 0.542 7 G N 0.456 109.054 108.800 -0.337 0.000 2.572 7 G HA2 -0.079 3.888 3.960 0.011 0.000 0.216 7 G HA3 -0.079 3.888 3.960 0.011 0.000 0.216 7 G C 1.412 176.307 174.900 -0.008 0.000 1.133 7 G CA 0.791 45.695 45.100 -0.327 0.000 0.791 7 G HN 0.371 nan 8.290 nan 0.000 0.538 8 V N 1.952 121.926 119.914 0.100 0.000 2.295 8 V HA -0.216 3.911 4.120 0.011 0.000 0.246 8 V C 3.138 179.249 176.094 0.030 0.000 1.049 8 V CA 2.394 64.749 62.300 0.092 0.000 1.024 8 V CB -0.685 31.187 31.823 0.081 0.000 0.648 8 V HN 0.477 nan 8.190 nan 0.000 0.447 9 S N -0.282 115.443 115.700 0.042 0.000 2.371 9 S HA -0.287 4.189 4.470 0.011 0.000 0.224 9 S C 1.966 176.584 174.600 0.031 0.000 1.029 9 S CA 1.503 59.720 58.200 0.028 0.000 0.978 9 S CB -0.494 62.736 63.200 0.050 0.000 0.833 9 S HN 0.652 nan 8.310 nan 0.000 0.466 10 Q N 1.357 121.191 119.800 0.056 0.000 2.135 10 Q HA -0.112 4.235 4.340 0.011 0.000 0.204 10 Q C 1.984 177.995 176.000 0.018 0.000 0.981 10 Q CA 1.648 57.483 55.803 0.053 0.000 0.856 10 Q CB -0.392 28.413 28.738 0.111 0.000 0.902 10 Q HN 0.869 nan 8.270 nan 0.000 0.425 11 I N -2.793 117.778 120.570 0.002 0.000 3.684 11 I HA 0.118 4.294 4.170 0.011 0.000 0.304 11 I C -0.389 175.733 176.117 0.008 0.000 1.278 11 I CA 0.134 61.439 61.300 0.008 0.000 1.272 11 I CB 0.069 38.080 38.000 0.018 0.000 1.029 11 I HN 0.062 nan 8.210 nan 0.000 0.458 12 K N 0.018 120.414 120.400 -0.005 0.000 3.291 12 K HA -0.210 4.116 4.320 0.011 0.000 0.290 12 K C 1.142 177.702 176.600 -0.066 0.000 1.235 12 K CA 0.517 56.791 56.287 -0.022 0.000 0.848 12 K CB -2.231 30.267 32.500 -0.004 0.000 1.295 12 K HN 0.562 nan 8.250 nan 0.000 0.497 13 A N 0.900 123.650 122.820 -0.115 0.000 1.902 13 A HA -0.066 4.260 4.320 0.011 0.000 0.217 13 A C -0.523 176.735 177.584 -0.542 0.000 1.181 13 A CA 1.453 53.327 52.037 -0.271 0.000 0.623 13 A CB -0.816 17.999 19.000 -0.308 0.000 0.818 13 A HN 0.293 nan 8.150 nan 0.000 0.443 14 P HA -0.184 nan 4.420 nan 0.000 0.217 14 P C 1.583 178.804 177.300 -0.130 0.000 1.148 14 P CA 1.902 64.809 63.100 -0.322 0.000 0.828 14 P CB -0.091 31.541 31.700 -0.114 0.000 0.783 15 A N -0.810 121.960 122.820 -0.082 0.000 1.930 15 A HA -0.135 4.191 4.320 0.011 0.000 0.217 15 A C 2.135 179.742 177.584 0.038 0.000 1.175 15 A CA 1.150 53.183 52.037 -0.007 0.000 0.627 15 A CB -1.418 17.583 19.000 0.002 0.000 0.815 15 A HN 0.074 nan 8.150 nan 0.000 0.443 16 L N -0.477 120.767 121.223 0.035 0.000 2.027 16 L HA -0.159 4.187 4.340 0.011 0.000 0.206 16 L C 2.337 179.349 176.870 0.236 0.000 1.074 16 L CA 2.172 57.108 54.840 0.160 0.000 0.745 16 L CB -1.743 40.422 42.059 0.178 0.000 0.898 16 L HN 0.598 nan 8.230 nan 0.000 0.433 17 H N -1.377 117.725 119.070 0.052 0.000 2.422 17 H HA -0.138 4.424 4.556 0.010 0.000 0.298 17 H C 2.351 177.669 175.328 -0.016 0.000 1.098 17 H CA 1.282 57.342 56.048 0.019 0.000 1.315 17 H CB 0.261 30.032 29.762 0.015 0.000 1.382 17 H HN 0.370 nan 8.280 nan 0.000 0.523 18 S N 0.650 116.430 115.700 0.132 0.000 2.470 18 S HA -0.097 4.379 4.470 0.011 0.000 0.225 18 S C 1.718 176.313 174.600 -0.009 0.000 1.006 18 S CA 0.402 58.629 58.200 0.046 0.000 0.934 18 S CB 0.124 63.343 63.200 0.033 0.000 0.778 18 S HN 0.419 nan 8.310 nan 0.000 0.517 19 Q N 0.198 119.997 119.800 -0.002 0.000 2.482 19 Q HA 0.241 4.587 4.340 0.011 0.000 0.209 19 Q C 1.415 177.186 176.000 -0.382 0.000 0.961 19 Q CA 0.404 56.159 55.803 -0.080 0.000 0.945 19 Q CB -0.047 28.764 28.738 0.122 0.000 1.012 19 Q HN 0.819 nan 8.270 nan 0.000 0.515 20 G N 0.055 108.688 108.800 -0.278 0.000 2.213 20 G HA2 -0.267 3.699 3.960 0.011 0.000 0.236 20 G HA3 -0.267 3.699 3.960 0.011 0.000 0.236 20 G C -0.334 174.302 174.900 -0.440 0.000 0.991 20 G CA -0.220 44.624 45.100 -0.425 0.000 0.629 20 G HN 0.363 nan 8.290 nan 0.000 0.517 21 Y N 1.173 121.470 120.300 -0.006 0.000 2.326 21 Y HA 0.567 5.123 4.550 0.011 0.000 0.337 21 Y C 1.198 177.109 175.900 0.019 0.000 1.023 21 Y CA -0.140 57.950 58.100 -0.016 0.000 1.143 21 Y CB 1.815 40.239 38.460 -0.059 0.000 1.183 21 Y HN 0.221 nan 8.280 nan 0.000 0.485 22 T N -1.743 112.865 114.554 0.089 0.000 3.399 22 T HA 0.433 4.790 4.350 0.011 0.000 0.305 22 T C 0.975 175.678 174.700 0.005 0.000 0.983 22 T CA -0.119 61.969 62.100 -0.019 0.000 0.967 22 T CB -0.090 68.674 68.868 -0.173 0.000 1.186 22 T HN 1.215 nan 8.240 nan 0.000 0.504 23 G N 1.050 109.881 108.800 0.052 0.000 2.141 23 G HA2 -0.247 3.720 3.960 0.011 0.000 0.231 23 G HA3 -0.247 3.720 3.960 0.011 0.000 0.231 23 G C 0.157 175.077 174.900 0.033 0.000 0.984 23 G CA -0.113 45.013 45.100 0.043 0.000 0.660 23 G HN 0.719 nan 8.290 nan 0.000 0.525 24 S N 0.132 115.850 115.700 0.030 0.000 2.546 24 S HA 0.340 4.816 4.470 0.011 0.000 0.290 24 S C 1.274 175.895 174.600 0.034 0.000 1.290 24 S CA 1.090 59.304 58.200 0.023 0.000 1.069 24 S CB 0.266 63.475 63.200 0.014 0.000 0.846 24 S HN 1.074 nan 8.310 nan 0.000 0.495 25 N N 1.457 120.179 118.700 0.037 0.000 2.782 25 N HA -0.164 4.582 4.740 0.011 0.000 0.251 25 N C -0.835 174.715 175.510 0.066 0.000 1.101 25 N CA 0.850 53.930 53.050 0.049 0.000 0.764 25 N CB -1.239 37.271 38.487 0.039 0.000 1.122 25 N HN 0.276 nan 8.380 nan 0.000 0.561 26 V N 0.757 120.714 119.914 0.073 0.000 2.435 26 V HA 0.306 4.432 4.120 0.011 0.000 0.290 26 V C 0.547 176.724 176.094 0.138 0.000 1.030 26 V CA -0.603 61.750 62.300 0.089 0.000 0.881 26 V CB 1.800 33.668 31.823 0.076 0.000 0.983 26 V HN 0.040 nan 8.190 nan 0.000 0.445 27 K N 3.672 124.176 120.400 0.173 0.000 2.262 27 K HA 0.586 4.913 4.320 0.011 0.000 0.282 27 K C -1.023 175.737 176.600 0.267 0.000 1.066 27 K CA -0.320 56.153 56.287 0.309 0.000 0.901 27 K CB 1.546 34.178 32.500 0.220 0.000 1.089 27 K HN 0.464 nan 8.250 nan 0.000 0.476 28 V N 2.619 122.744 119.914 0.352 0.000 2.409 28 V HA 0.422 4.549 4.120 0.011 0.000 0.291 28 V C -0.320 175.991 176.094 0.362 0.000 1.020 28 V CA -1.015 61.444 62.300 0.265 0.000 0.848 28 V CB 1.481 33.402 31.823 0.163 0.000 0.990 28 V HN 0.846 nan 8.190 nan 0.000 0.430 29 A N 4.735 127.737 122.820 0.303 0.000 2.260 29 A HA 0.711 5.038 4.320 0.011 0.000 0.308 29 A C -0.376 177.328 177.584 0.199 0.000 1.254 29 A CA -0.410 51.818 52.037 0.318 0.000 0.874 29 A CB 0.953 20.157 19.000 0.339 0.000 1.153 29 A HN 0.691 nan 8.150 nan 0.000 0.527 30 V N 5.498 125.511 119.914 0.166 0.000 2.270 30 V HA 0.150 4.277 4.120 0.011 0.000 0.263 30 V C 0.059 176.207 176.094 0.091 0.000 1.066 30 V CA 0.016 62.381 62.300 0.110 0.000 0.857 30 V CB 0.093 31.965 31.823 0.082 0.000 1.099 30 V HN 0.748 nan 8.190 nan 0.000 0.476 31 I N 4.730 125.359 120.570 0.098 0.000 2.293 31 I HA 0.288 4.464 4.170 0.011 0.000 0.299 31 I C 0.391 176.561 176.117 0.088 0.000 1.153 31 I CA 0.681 62.033 61.300 0.088 0.000 1.302 31 I CB -0.138 37.917 38.000 0.092 0.000 1.460 31 I HN 0.624 nan 8.210 nan 0.000 0.552 32 D N 2.311 122.758 120.400 0.078 0.000 3.831 32 D HA 0.087 4.733 4.640 0.011 0.000 0.327 32 D C 0.410 176.747 176.300 0.061 0.000 1.505 32 D CA -0.167 53.888 54.000 0.092 0.000 0.976 32 D CB 1.345 42.232 40.800 0.146 0.000 1.421 32 D HN 0.219 nan 8.370 nan 0.000 0.624 33 S N 0.017 115.759 115.700 0.070 0.000 2.679 33 S HA 0.479 4.956 4.470 0.011 0.000 0.233 33 S C 0.732 175.339 174.600 0.012 0.000 0.951 33 S CA 1.068 59.290 58.200 0.037 0.000 0.973 33 S CB -0.561 62.660 63.200 0.036 0.000 0.778 33 S HN 0.879 nan 8.310 nan 0.000 0.477 34 G N 0.535 109.329 108.800 -0.009 0.000 2.549 34 G HA2 -0.013 3.953 3.960 0.011 0.000 0.404 34 G HA3 -0.013 3.953 3.960 0.011 0.000 0.404 34 G C -1.129 173.772 174.900 0.002 0.000 1.292 34 G CA -0.494 44.576 45.100 -0.050 0.000 0.935 34 G HN 0.725 nan 8.290 nan 0.000 0.512 35 I N -0.002 120.582 120.570 0.022 0.000 2.586 35 I HA 0.260 4.437 4.170 0.011 0.000 0.288 35 I C -1.099 175.070 176.117 0.087 0.000 1.147 35 I CA -0.702 60.630 61.300 0.053 0.000 1.047 35 I CB 2.188 40.225 38.000 0.062 0.000 1.244 35 I HN 0.556 nan 8.210 nan 0.000 0.429 36 D N 3.921 124.357 120.400 0.060 0.000 2.398 36 D HA 0.026 4.673 4.640 0.011 0.000 0.250 36 D C 1.379 177.723 176.300 0.074 0.000 1.287 36 D CA 0.277 54.321 54.000 0.073 0.000 0.992 36 D CB 0.854 41.694 40.800 0.066 0.000 1.071 36 D HN 0.567 nan 8.370 nan 0.000 0.514 37 S N 1.675 117.424 115.700 0.082 0.000 2.474 37 S HA -0.193 4.284 4.470 0.011 0.000 0.235 37 S C 1.838 176.435 174.600 -0.005 0.000 0.997 37 S CA 0.946 59.154 58.200 0.013 0.000 0.949 37 S CB -0.394 62.754 63.200 -0.088 0.000 0.766 37 S HN 0.371 nan 8.310 nan 0.000 0.517 38 S N 0.265 115.975 115.700 0.015 0.000 2.547 38 S HA -0.059 4.418 4.470 0.011 0.000 0.235 38 S C 0.778 175.382 174.600 0.008 0.000 0.980 38 S CA -0.158 58.041 58.200 -0.002 0.000 0.941 38 S CB -0.956 62.240 63.200 -0.006 0.000 0.763 38 S HN 0.711 nan 8.310 nan 0.000 0.532 39 H N 2.788 121.829 119.070 -0.048 0.000 2.764 39 H HA 0.198 4.760 4.556 0.010 0.000 0.341 39 H C -1.810 173.489 175.328 -0.049 0.000 1.072 39 H CA -1.267 54.745 56.048 -0.059 0.000 1.444 39 H CB 1.480 31.185 29.762 -0.096 0.000 1.458 39 H HN 0.095 nan 8.280 nan 0.000 0.572 40 P HA -0.096 nan 4.420 nan 0.000 0.217 40 P C 0.731 178.115 177.300 0.140 0.000 1.151 40 P CA 1.174 64.299 63.100 0.042 0.000 0.828 40 P CB 0.251 31.932 31.700 -0.032 0.000 0.788 41 D N -1.044 119.556 120.400 0.333 0.000 2.328 41 D HA 0.011 4.657 4.640 0.011 0.000 0.226 41 D C 0.233 176.570 176.300 0.063 0.000 1.066 41 D CA 0.318 54.425 54.000 0.178 0.000 0.861 41 D CB 0.065 40.974 40.800 0.181 0.000 0.912 41 D HN 0.227 nan 8.370 nan 0.000 0.521 42 L N 0.948 122.212 121.223 0.069 0.000 2.349 42 L HA 0.342 4.689 4.340 0.011 0.000 0.278 42 L C -0.239 176.619 176.870 -0.020 0.000 0.996 42 L CA -0.658 54.173 54.840 -0.015 0.000 0.825 42 L CB 1.727 43.751 42.059 -0.059 0.000 1.243 42 L HN -0.200 nan 8.230 nan 0.000 0.412 43 N N 2.689 121.361 118.700 -0.047 0.000 2.469 43 N HA 0.345 5.092 4.740 0.011 0.000 0.253 43 N C -1.030 174.417 175.510 -0.106 0.000 0.970 43 N CA -0.239 52.768 53.050 -0.073 0.000 0.940 43 N CB 2.713 41.160 38.487 -0.068 0.000 1.128 43 N HN 0.199 nan 8.380 nan 0.000 0.503 44 V N 2.127 121.964 119.914 -0.129 0.000 2.394 44 V HA 0.280 4.407 4.120 0.011 0.000 0.282 44 V C 1.122 177.083 176.094 -0.222 0.000 1.031 44 V CA -0.321 61.892 62.300 -0.146 0.000 0.881 44 V CB 1.306 33.102 31.823 -0.045 0.000 0.982 44 V HN 0.753 nan 8.190 nan 0.000 0.451 45 A N 3.761 126.371 122.820 -0.350 0.000 2.178 45 A HA 0.646 4.973 4.320 0.011 0.000 0.211 45 A C 1.053 178.585 177.584 -0.085 0.000 1.157 45 A CA 0.986 52.834 52.037 -0.315 0.000 0.780 45 A CB -0.096 18.681 19.000 -0.372 0.000 0.828 45 A HN 1.249 nan 8.150 nan 0.000 0.476 46 G N -3.462 105.392 108.800 0.090 0.000 2.335 46 G HA2 0.596 4.563 3.960 0.011 0.000 0.291 46 G HA3 0.596 4.563 3.960 0.011 0.000 0.291 46 G C -0.194 175.130 174.900 0.707 0.000 1.261 46 G CA 0.139 45.566 45.100 0.545 0.000 0.871 46 G HN 1.737 nan 8.290 nan 0.000 0.491 47 G N -1.987 107.125 108.800 0.521 0.000 2.357 47 G HA2 0.697 4.664 3.960 0.011 0.000 0.289 47 G HA3 0.697 4.664 3.960 0.011 0.000 0.289 47 G C -0.750 173.830 174.900 -0.535 0.000 1.302 47 G CA 1.072 46.075 45.100 -0.161 0.000 0.936 47 G HN 2.637 nan 8.290 nan 0.000 0.513 48 A N -1.364 120.931 122.820 -0.876 0.000 2.590 48 A HA 0.930 5.256 4.320 0.011 0.000 0.294 48 A C -0.544 176.487 177.584 -0.922 0.000 1.046 48 A CA 0.680 52.186 52.037 -0.885 0.000 0.684 48 A CB 1.165 19.451 19.000 -1.190 0.000 1.279 48 A HN 2.235 nan 8.150 nan 0.000 0.415 49 S N -0.009 115.161 115.700 -0.883 0.000 2.454 49 S HA 0.722 5.198 4.470 0.011 0.000 0.306 49 S C -0.714 173.309 174.600 -0.961 0.000 1.100 49 S CA -0.395 57.358 58.200 -0.744 0.000 1.087 49 S CB 0.145 63.034 63.200 -0.517 0.000 1.019 49 S HN 0.667 nan 8.310 nan 0.000 0.480 50 F N 3.140 122.891 119.950 -0.332 0.000 2.639 50 F HA 0.345 4.878 4.527 0.011 0.000 0.302 50 F C 0.287 175.613 175.800 -0.790 0.000 1.097 50 F CA -0.242 57.526 58.000 -0.385 0.000 1.294 50 F CB 0.672 39.554 39.000 -0.196 0.000 1.027 50 F HN 0.283 nan 8.300 nan 0.000 0.550 51 V N 3.278 122.791 119.914 -0.668 0.000 2.348 51 V HA 0.156 4.282 4.120 0.011 0.000 0.270 51 V C -1.419 174.259 176.094 -0.694 0.000 1.037 51 V CA -1.324 60.360 62.300 -1.026 0.000 0.872 51 V CB 1.315 32.822 31.823 -0.526 0.000 1.002 51 V HN -0.048 nan 8.190 nan 0.000 0.464 52 P HA -0.078 nan 4.420 nan 0.000 0.220 52 P C 1.358 178.535 177.300 -0.205 0.000 1.148 52 P CA 1.048 63.950 63.100 -0.329 0.000 0.803 52 P CB 0.242 31.823 31.700 -0.199 0.000 0.782 53 S N -1.212 114.375 115.700 -0.187 0.000 2.478 53 S HA 0.031 4.507 4.470 0.011 0.000 0.222 53 S C 0.632 175.165 174.600 -0.111 0.000 1.008 53 S CA 0.380 58.519 58.200 -0.101 0.000 0.928 53 S CB -0.355 62.817 63.200 -0.047 0.000 0.781 53 S HN 0.275 nan 8.310 nan 0.000 0.518 54 E N 1.890 121.991 120.200 -0.164 0.000 2.255 54 E HA 0.220 4.576 4.350 0.011 0.000 0.245 54 E C 0.159 176.636 176.600 -0.203 0.000 0.909 54 E CA -0.158 56.151 56.400 -0.152 0.000 0.747 54 E CB 1.159 30.779 29.700 -0.134 0.000 1.215 54 E HN 0.373 nan 8.360 nan 0.000 0.424 55 T N -0.435 114.016 114.554 -0.172 0.000 3.067 55 T HA -0.025 4.332 4.350 0.011 0.000 0.261 55 T C 0.747 175.319 174.700 -0.214 0.000 1.110 55 T CA 0.077 62.059 62.100 -0.198 0.000 1.113 55 T CB 0.067 68.844 68.868 -0.151 0.000 0.917 55 T HN 0.062 nan 8.240 nan 0.000 0.499 56 N N 2.773 121.365 118.700 -0.180 0.000 2.485 56 N HA 0.318 5.064 4.740 0.011 0.000 0.243 56 N C -2.138 173.205 175.510 -0.278 0.000 0.987 56 N CA -2.470 50.471 53.050 -0.181 0.000 0.940 56 N CB 2.023 40.472 38.487 -0.064 0.000 1.122 56 N HN 0.064 nan 8.380 nan 0.000 0.509 57 P HA 0.015 nan 4.420 nan 0.000 0.239 57 P C 0.229 177.188 177.300 -0.570 0.000 1.184 57 P CA 0.847 63.569 63.100 -0.630 0.000 0.760 57 P CB -0.117 31.009 31.700 -0.956 0.000 0.884 58 F N -1.278 118.625 119.950 -0.078 0.000 2.653 58 F HA 0.299 4.832 4.527 0.010 0.000 0.304 58 F C 1.078 176.853 175.800 -0.042 0.000 1.092 58 F CA -0.683 57.284 58.000 -0.055 0.000 1.279 58 F CB 0.386 39.356 39.000 -0.050 0.000 1.044 58 F HN -0.147 nan 8.300 nan 0.000 0.564 59 Q N 1.730 121.568 119.800 0.063 0.000 2.333 59 Q HA 0.232 4.579 4.340 0.011 0.000 0.265 59 Q C -1.452 174.552 176.000 0.007 0.000 0.989 59 Q CA -0.459 55.365 55.803 0.035 0.000 0.842 59 Q CB 1.255 29.998 28.738 0.008 0.000 1.262 59 Q HN 0.039 nan 8.270 nan 0.000 0.451 60 D N 2.725 123.138 120.400 0.022 0.000 2.414 60 D HA 0.249 4.895 4.640 0.011 0.000 0.232 60 D C -0.296 176.016 176.300 0.019 0.000 1.070 60 D CA -0.296 53.715 54.000 0.017 0.000 0.839 60 D CB 0.850 41.669 40.800 0.032 0.000 1.079 60 D HN 0.605 nan 8.370 nan 0.000 0.521 61 N N 3.253 121.960 118.700 0.011 0.000 2.412 61 N HA -0.077 4.670 4.740 0.011 0.000 0.184 61 N C 0.879 176.402 175.510 0.022 0.000 1.101 61 N CA 0.015 53.073 53.050 0.013 0.000 0.881 61 N CB 0.358 38.848 38.487 0.005 0.000 0.969 61 N HN 0.486 nan 8.380 nan 0.000 0.459 62 N N 0.962 119.681 118.700 0.031 0.000 2.428 62 N HA -0.098 4.649 4.740 0.011 0.000 0.181 62 N C 0.740 176.284 175.510 0.057 0.000 1.028 62 N CA 1.704 54.779 53.050 0.041 0.000 0.877 62 N CB 0.497 39.008 38.487 0.040 0.000 1.064 62 N HN 0.145 nan 8.380 nan 0.000 0.434 63 S N -1.990 113.753 115.700 0.071 0.000 1.538 63 S HA -0.171 4.306 4.470 0.011 0.000 0.249 63 S C 1.212 175.870 174.600 0.096 0.000 0.938 63 S CA 0.615 58.855 58.200 0.067 0.000 1.162 63 S CB -2.099 61.129 63.200 0.047 0.000 1.368 63 S HN 0.516 nan 8.310 nan 0.000 0.522 64 H N 2.022 121.092 119.070 0.001 0.000 2.265 64 H HA -0.088 4.475 4.556 0.011 0.000 0.293 64 H C 2.301 177.650 175.328 0.036 0.000 1.089 64 H CA 2.815 58.864 56.048 0.002 0.000 1.244 64 H CB -0.959 28.797 29.762 -0.009 0.000 1.355 64 H HN 0.684 nan 8.280 nan 0.000 0.485 65 G N -0.923 107.985 108.800 0.181 0.000 2.408 65 G HA2 -0.213 3.754 3.960 0.011 0.000 0.217 65 G HA3 -0.213 3.754 3.960 0.011 0.000 0.217 65 G C 1.793 176.718 174.900 0.041 0.000 1.150 65 G CA 1.185 46.352 45.100 0.112 0.000 0.776 65 G HN 0.434 nan 8.290 nan 0.000 0.542 66 T N -0.051 114.519 114.554 0.027 0.000 2.708 66 T HA -0.152 4.205 4.350 0.011 0.000 0.266 66 T C 2.012 176.664 174.700 -0.080 0.000 1.037 66 T CA 1.273 63.352 62.100 -0.035 0.000 1.146 66 T CB -0.484 68.368 68.868 -0.026 0.000 0.865 66 T HN 0.368 nan 8.240 nan 0.000 0.435 67 H N 0.668 119.658 119.070 -0.134 0.000 2.267 67 H HA -0.066 4.495 4.556 0.009 0.000 0.297 67 H C 2.372 177.606 175.328 -0.157 0.000 1.080 67 H CA 1.731 57.685 56.048 -0.157 0.000 1.278 67 H CB -0.469 29.201 29.762 -0.155 0.000 1.365 67 H HN 0.134 nan 8.280 nan 0.000 0.489 68 V N 1.144 121.062 119.914 0.007 0.000 2.392 68 V HA -0.270 3.856 4.120 0.011 0.000 0.249 68 V C 2.939 178.989 176.094 -0.074 0.000 1.059 68 V CA 1.613 63.887 62.300 -0.042 0.000 1.051 68 V CB -1.046 30.754 31.823 -0.038 0.000 0.658 68 V HN 0.580 nan 8.190 nan 0.000 0.455 69 A N 0.111 122.893 122.820 -0.063 0.000 1.969 69 A HA -0.022 4.305 4.320 0.011 0.000 0.218 69 A C 2.370 179.882 177.584 -0.120 0.000 1.169 69 A CA 1.643 53.640 52.037 -0.067 0.000 0.635 69 A CB -0.963 18.011 19.000 -0.043 0.000 0.810 69 A HN 0.532 nan 8.150 nan 0.000 0.445 70 G N -1.153 107.534 108.800 -0.188 0.000 2.443 70 G HA2 -0.077 3.889 3.960 0.011 0.000 0.219 70 G HA3 -0.077 3.889 3.960 0.011 0.000 0.219 70 G C 1.454 176.232 174.900 -0.204 0.000 1.131 70 G CA 1.512 46.476 45.100 -0.226 0.000 0.775 70 G HN 0.432 nan 8.290 nan 0.000 0.547 71 T N 0.660 115.070 114.554 -0.239 0.000 2.867 71 T HA -0.047 4.309 4.350 0.011 0.000 0.268 71 T C 2.473 177.033 174.700 -0.233 0.000 1.057 71 T CA 0.859 62.791 62.100 -0.280 0.000 1.136 71 T CB -0.014 68.638 68.868 -0.360 0.000 0.874 71 T HN 0.070 nan 8.240 nan 0.000 0.466 72 V N 1.430 121.253 119.914 -0.151 0.000 2.358 72 V HA -0.051 4.076 4.120 0.011 0.000 0.246 72 V C 2.473 178.533 176.094 -0.057 0.000 1.047 72 V CA 1.240 63.487 62.300 -0.087 0.000 1.035 72 V CB -0.510 31.290 31.823 -0.037 0.000 0.658 72 V HN 0.447 nan 8.190 nan 0.000 0.452 73 L N -0.242 120.942 121.223 -0.065 0.000 2.042 73 L HA -0.076 4.271 4.340 0.011 0.000 0.210 73 L C 1.762 178.612 176.870 -0.034 0.000 1.076 73 L CA 1.107 55.917 54.840 -0.050 0.000 0.749 73 L CB -0.698 41.322 42.059 -0.066 0.000 0.893 73 L HN 0.420 nan 8.230 nan 0.000 0.432 85 A N 0.654 123.530 122.820 0.093 0.000 3.156 85 A HA 0.689 5.016 4.320 0.011 0.000 0.311 85 A C -1.946 175.623 177.584 -0.024 0.000 1.129 85 A CA -0.655 51.408 52.037 0.043 0.000 0.809 85 A CB 0.650 19.686 19.000 0.060 0.000 1.257 85 A HN 0.178 nan 8.150 nan 0.000 0.491 86 P HA -0.180 nan 4.420 nan 0.000 0.217 86 P C 1.088 178.347 177.300 -0.068 0.000 1.148 86 P CA 2.102 65.150 63.100 -0.087 0.000 0.834 86 P CB 0.092 31.702 31.700 -0.150 0.000 0.783 87 S N -2.264 113.396 115.700 -0.066 0.000 2.582 87 S HA 0.497 4.973 4.470 0.011 0.000 0.234 87 S C 0.898 175.487 174.600 -0.018 0.000 0.961 87 S CA -0.459 57.716 58.200 -0.042 0.000 0.953 87 S CB -0.391 62.784 63.200 -0.042 0.000 0.800 87 S HN 0.163 nan 8.310 nan 0.000 0.471 88 A N 1.655 124.470 122.820 -0.009 0.000 2.386 88 A HA 0.600 4.926 4.320 0.011 0.000 0.248 88 A C 0.373 177.957 177.584 -0.000 0.000 1.082 88 A CA -0.366 51.681 52.037 0.016 0.000 0.789 88 A CB 0.240 19.260 19.000 0.033 0.000 1.025 88 A HN 0.312 nan 8.150 nan 0.000 0.490 89 S N 0.726 116.443 115.700 0.027 0.000 2.452 89 S HA 0.475 4.952 4.470 0.011 0.000 0.284 89 S C -0.527 173.990 174.600 -0.138 0.000 1.171 89 S CA -0.258 57.911 58.200 -0.051 0.000 1.064 89 S CB 0.400 63.630 63.200 0.049 0.000 0.967 89 S HN 0.490 nan 8.310 nan 0.000 0.484 90 L N 3.732 124.776 121.223 -0.298 0.000 2.317 90 L HA 0.523 4.870 4.340 0.011 0.000 0.281 90 L C -1.268 175.287 176.870 -0.525 0.000 1.024 90 L CA -0.287 54.407 54.840 -0.244 0.000 0.810 90 L CB 0.784 42.777 42.059 -0.110 0.000 1.240 90 L HN 0.602 nan 8.230 nan 0.000 0.427 91 Y N 2.346 122.741 120.300 0.158 0.000 2.331 91 Y HA 0.648 5.205 4.550 0.012 0.000 0.334 91 Y C 0.212 176.170 175.900 0.097 0.000 0.960 91 Y CA -0.986 57.233 58.100 0.197 0.000 1.130 91 Y CB 1.815 40.474 38.460 0.330 0.000 1.164 91 Y HN 0.611 nan 8.280 nan 0.000 0.458 92 A N 3.596 126.509 122.820 0.155 0.000 2.343 92 A HA 0.578 4.904 4.320 0.011 0.000 0.305 92 A C -0.796 176.665 177.584 -0.205 0.000 1.308 92 A CA -0.484 51.550 52.037 -0.004 0.000 0.949 92 A CB -0.197 18.795 19.000 -0.014 0.000 1.148 92 A HN 0.548 nan 8.150 nan 0.000 0.545 93 V N 4.443 124.264 119.914 -0.155 0.000 2.277 93 V HA 0.195 4.322 4.120 0.011 0.000 0.269 93 V C 0.426 176.465 176.094 -0.092 0.000 1.036 93 V CA -0.502 61.665 62.300 -0.221 0.000 0.821 93 V CB 0.715 32.489 31.823 -0.082 0.000 1.052 93 V HN 0.869 nan 8.190 nan 0.000 0.462 94 K N 3.731 124.030 120.400 -0.168 0.000 2.310 94 K HA 0.352 4.679 4.320 0.011 0.000 0.290 94 K C 0.607 177.212 176.600 0.008 0.000 1.077 94 K CA -0.121 56.105 56.287 -0.101 0.000 0.922 94 K CB 1.104 33.478 32.500 -0.209 0.000 1.057 94 K HN 0.582 nan 8.250 nan 0.000 0.479 95 V N 2.478 122.459 119.914 0.110 0.000 3.485 95 V HA 0.303 4.430 4.120 0.011 0.000 0.280 95 V C -0.222 176.077 176.094 0.341 0.000 1.495 95 V CA -0.359 62.099 62.300 0.262 0.000 1.018 95 V CB -0.031 31.937 31.823 0.243 0.000 0.818 95 V HN 0.487 nan 8.190 nan 0.000 0.436 96 L N 2.009 123.345 121.223 0.188 0.000 2.333 96 L HA 0.890 5.236 4.340 0.011 0.000 0.280 96 L C 0.765 177.702 176.870 0.111 0.000 1.004 96 L CA -0.228 54.702 54.840 0.149 0.000 0.820 96 L CB 1.454 43.532 42.059 0.030 0.000 1.247 96 L HN 0.232 nan 8.230 nan 0.000 0.416 97 G N 0.956 109.849 108.800 0.155 0.000 2.525 97 G HA2 0.437 4.404 3.960 0.011 0.000 0.287 97 G HA3 0.437 4.404 3.960 0.011 0.000 0.287 97 G C 0.976 175.903 174.900 0.045 0.000 1.350 97 G CA 0.122 45.273 45.100 0.085 0.000 1.039 97 G HN 0.740 nan 8.290 nan 0.000 0.513 98 A N -0.317 122.521 122.820 0.029 0.000 2.032 98 A HA -0.141 4.185 4.320 0.011 0.000 0.221 98 A C 1.912 179.506 177.584 0.018 0.000 1.165 98 A CA 2.533 54.581 52.037 0.019 0.000 0.645 98 A CB -0.640 18.367 19.000 0.013 0.000 0.807 98 A HN 0.680 nan 8.150 nan 0.000 0.453 99 D N -2.867 117.549 120.400 0.025 0.000 2.277 99 D HA 0.278 4.925 4.640 0.011 0.000 0.208 99 D C 1.269 177.565 176.300 -0.007 0.000 0.962 99 D CA 1.220 55.228 54.000 0.013 0.000 0.865 99 D CB -0.389 40.422 40.800 0.018 0.000 0.939 99 D HN 0.841 nan 8.370 nan 0.000 0.510 100 G N -0.621 108.171 108.800 -0.014 0.000 2.192 100 G HA2 -0.174 3.792 3.960 0.011 0.000 0.193 100 G HA3 -0.174 3.792 3.960 0.011 0.000 0.193 100 G C 0.252 175.110 174.900 -0.070 0.000 0.999 100 G CA 0.174 45.229 45.100 -0.075 0.000 0.659 100 G HN 0.866 nan 8.290 nan 0.000 0.503 101 S N -0.657 115.038 115.700 -0.009 0.000 2.621 101 S HA 0.958 5.434 4.470 0.011 0.000 0.302 101 S C 0.083 174.719 174.600 0.059 0.000 1.093 101 S CA 0.166 58.368 58.200 0.002 0.000 1.017 101 S CB 2.805 65.999 63.200 -0.010 0.000 1.077 101 S HN 1.866 nan 8.310 nan 0.000 0.517 102 G N 0.047 108.856 108.800 0.016 0.000 2.660 102 G HA2 0.508 4.474 3.960 0.011 0.000 0.290 102 G HA3 0.508 4.474 3.960 0.011 0.000 0.290 102 G C -1.649 173.075 174.900 -0.294 0.000 1.432 102 G CA -0.881 44.206 45.100 -0.022 0.000 0.807 102 G HN 0.741 nan 8.290 nan 0.000 0.485 103 Q N -0.844 118.424 119.800 -0.886 0.000 2.382 103 Q HA 0.218 4.564 4.340 0.011 0.000 0.229 103 Q C 0.250 176.120 176.000 -0.218 0.000 1.006 103 Q CA -0.534 54.813 55.803 -0.760 0.000 0.916 103 Q CB 1.014 28.932 28.738 -1.366 0.000 1.235 103 Q HN 0.559 nan 8.270 nan 0.000 0.512 104 Y N 0.270 120.393 120.300 -0.295 0.000 2.314 104 Y HA -0.200 4.356 4.550 0.011 0.000 0.293 104 Y C 2.627 178.467 175.900 -0.101 0.000 1.129 104 Y CA 1.209 59.225 58.100 -0.139 0.000 1.201 104 Y CB -0.514 37.881 38.460 -0.109 0.000 0.999 104 Y HN 0.748 nan 8.280 nan 0.000 0.541 105 S N -0.575 115.138 115.700 0.020 0.000 2.353 105 S HA -0.225 4.252 4.470 0.011 0.000 0.222 105 S C 1.896 176.606 174.600 0.184 0.000 1.035 105 S CA 1.524 59.762 58.200 0.063 0.000 1.025 105 S CB -1.027 62.205 63.200 0.054 0.000 0.902 105 S HN 0.449 nan 8.310 nan 0.000 0.440 106 W N 1.726 123.043 121.300 0.028 0.000 2.342 106 W HA 0.072 4.738 4.660 0.010 0.000 0.297 106 W C 2.297 178.773 176.519 -0.072 0.000 1.213 106 W CA -0.174 57.179 57.345 0.013 0.000 1.251 106 W CB -1.420 28.090 29.460 0.083 0.000 1.136 106 W HN 0.365 nan 8.180 nan 0.000 0.526 107 I N -0.398 120.281 120.570 0.181 0.000 2.315 107 I HA -0.274 3.903 4.170 0.011 0.000 0.248 107 I C 2.248 178.341 176.117 -0.039 0.000 1.117 107 I CA 1.229 62.560 61.300 0.051 0.000 1.404 107 I CB -0.578 37.418 38.000 -0.006 0.000 1.071 107 I HN -0.174 nan 8.210 nan 0.000 0.419 108 I N 0.626 121.167 120.570 -0.048 0.000 2.286 108 I HA -0.237 3.940 4.170 0.011 0.000 0.245 108 I C 2.154 178.176 176.117 -0.159 0.000 1.104 108 I CA 1.036 62.288 61.300 -0.079 0.000 1.397 108 I CB -0.440 37.532 38.000 -0.047 0.000 1.072 108 I HN 0.244 nan 8.210 nan 0.000 0.417 109 N N 1.163 119.716 118.700 -0.245 0.000 2.104 109 N HA -0.154 4.593 4.740 0.011 0.000 0.190 109 N C 1.885 176.829 175.510 -0.942 0.000 1.024 109 N CA 1.736 54.431 53.050 -0.593 0.000 0.853 109 N CB -0.833 37.174 38.487 -0.800 0.000 1.008 109 N HN 0.429 nan 8.380 nan 0.000 0.424 110 G N 0.408 108.805 108.800 -0.671 0.000 2.421 110 G HA2 -0.088 3.878 3.960 0.011 0.000 0.217 110 G HA3 -0.088 3.878 3.960 0.011 0.000 0.217 110 G C 1.658 176.556 174.900 -0.003 0.000 1.143 110 G CA 0.155 45.081 45.100 -0.291 0.000 0.784 110 G HN 0.257 nan 8.290 nan 0.000 0.541 111 I N 0.422 120.967 120.570 -0.041 0.000 2.315 111 I HA -0.082 4.094 4.170 0.011 0.000 0.248 111 I C 2.643 178.779 176.117 0.031 0.000 1.117 111 I CA 0.847 62.161 61.300 0.023 0.000 1.404 111 I CB 0.006 38.002 38.000 -0.006 0.000 1.071 111 I HN 0.066 nan 8.210 nan 0.000 0.419 112 E N -0.246 119.940 120.200 -0.024 0.000 2.150 112 E HA -0.256 4.100 4.350 0.011 0.000 0.193 112 E C 1.812 178.450 176.600 0.063 0.000 0.985 112 E CA 1.096 57.491 56.400 -0.009 0.000 0.814 112 E CB -0.267 29.407 29.700 -0.043 0.000 0.752 112 E HN 0.629 nan 8.360 nan 0.000 0.466 113 W N 1.546 122.799 121.300 -0.078 0.000 2.402 113 W HA -0.157 4.510 4.660 0.012 0.000 0.286 113 W C 2.275 178.806 176.519 0.019 0.000 1.221 113 W CA 1.964 59.336 57.345 0.045 0.000 1.257 113 W CB -0.004 29.615 29.460 0.265 0.000 1.120 113 W HN 0.046 nan 8.180 nan 0.000 0.551 114 A N 0.528 123.541 122.820 0.323 0.000 1.873 114 A HA -0.178 4.148 4.320 0.011 0.000 0.215 114 A C 1.899 179.426 177.584 -0.094 0.000 1.186 114 A CA 1.914 54.037 52.037 0.143 0.000 0.616 114 A CB -0.992 18.145 19.000 0.229 0.000 0.823 114 A HN 0.377 nan 8.150 nan 0.000 0.442 115 I N -0.031 120.505 120.570 -0.057 0.000 2.127 115 I HA -0.323 3.853 4.170 0.011 0.000 0.241 115 I C 2.950 178.979 176.117 -0.146 0.000 1.075 115 I CA 1.357 62.608 61.300 -0.080 0.000 1.334 115 I CB -0.338 37.633 38.000 -0.048 0.000 1.040 115 I HN 0.343 nan 8.210 nan 0.000 0.405 116 A N 0.189 122.899 122.820 -0.184 0.000 1.972 116 A HA -0.148 4.179 4.320 0.011 0.000 0.219 116 A C 1.837 179.204 177.584 -0.362 0.000 1.169 116 A CA 1.529 53.426 52.037 -0.233 0.000 0.635 116 A CB -0.549 18.327 19.000 -0.207 0.000 0.810 116 A HN 0.481 nan 8.150 nan 0.000 0.446 117 N N 0.134 118.488 118.700 -0.576 0.000 2.276 117 N HA 0.009 4.756 4.740 0.011 0.000 0.212 117 N C -0.682 174.559 175.510 -0.449 0.000 1.127 117 N CA 0.398 53.038 53.050 -0.683 0.000 0.834 117 N CB -0.143 37.549 38.487 -1.325 0.000 1.014 117 N HN 0.569 nan 8.380 nan 0.000 0.491 118 N N 0.255 118.781 118.700 -0.291 0.000 2.735 118 N HA -0.157 4.590 4.740 0.011 0.000 0.248 118 N C -0.415 175.002 175.510 -0.155 0.000 1.083 118 N CA 0.408 53.350 53.050 -0.181 0.000 0.703 118 N CB -0.753 37.655 38.487 -0.131 0.000 1.005 118 N HN 0.227 nan 8.380 nan 0.000 0.550 119 M N 0.395 119.896 119.600 -0.165 0.000 2.252 119 M HA -0.024 4.463 4.480 0.011 0.000 0.329 119 M C 1.269 177.566 176.300 -0.005 0.000 1.101 119 M CA 0.959 56.214 55.300 -0.074 0.000 1.117 119 M CB 0.213 32.812 32.600 -0.002 0.000 1.563 119 M HN 0.131 nan 8.290 nan 0.000 0.445 120 D N 0.793 121.217 120.400 0.040 0.000 2.338 120 D HA 0.141 4.787 4.640 0.011 0.000 0.208 120 D C -0.082 176.259 176.300 0.069 0.000 0.997 120 D CA 0.771 54.802 54.000 0.052 0.000 0.880 120 D CB 0.841 41.682 40.800 0.069 0.000 0.980 120 D HN 0.261 nan 8.370 nan 0.000 0.509 121 V N 1.517 121.484 119.914 0.088 0.000 2.760 121 V HA 0.395 4.521 4.120 0.011 0.000 0.309 121 V C -0.442 175.717 176.094 0.108 0.000 1.077 121 V CA -0.704 61.653 62.300 0.094 0.000 0.910 121 V CB 2.996 34.878 31.823 0.099 0.000 1.008 121 V HN -0.119 nan 8.190 nan 0.000 0.424 122 I N 3.497 124.124 120.570 0.096 0.000 2.474 122 I HA 0.463 4.640 4.170 0.011 0.000 0.294 122 I C -0.541 175.632 176.117 0.094 0.000 1.005 122 I CA -0.475 60.888 61.300 0.106 0.000 1.113 122 I CB 2.072 40.128 38.000 0.092 0.000 1.289 122 I HN 0.695 nan 8.210 nan 0.000 0.436 123 N N 6.634 125.393 118.700 0.099 0.000 2.407 123 N HA 0.504 5.250 4.740 0.011 0.000 0.277 123 N C -1.300 174.261 175.510 0.084 0.000 0.995 123 N CA -0.440 52.661 53.050 0.084 0.000 0.903 123 N CB 1.298 39.832 38.487 0.079 0.000 1.218 123 N HN 0.505 nan 8.380 nan 0.000 0.487 124 M N 2.500 122.145 119.600 0.075 0.000 2.065 124 M HA 0.247 4.734 4.480 0.011 0.000 0.332 124 M C -0.523 175.825 176.300 0.080 0.000 0.988 124 M CA -0.339 55.005 55.300 0.073 0.000 0.944 124 M CB 1.031 33.663 32.600 0.054 0.000 1.357 124 M HN 0.441 nan 8.290 nan 0.000 0.388 125 S N 4.687 120.453 115.700 0.110 0.000 4.120 125 S HA 0.434 4.911 4.470 0.011 0.000 0.196 125 S C -0.624 174.072 174.600 0.161 0.000 1.447 125 S CA -0.507 57.779 58.200 0.143 0.000 0.939 125 S CB -0.883 62.425 63.200 0.179 0.000 1.496 125 S HN 0.540 nan 8.310 nan 0.000 0.460 126 L N -1.902 119.371 121.223 0.082 0.000 2.671 126 L HA 1.074 5.420 4.340 0.011 0.000 0.259 126 L C -0.474 176.410 176.870 0.024 0.000 1.021 126 L CA -0.804 54.058 54.840 0.038 0.000 0.871 126 L CB 0.929 43.000 42.059 0.020 0.000 1.472 126 L HN 0.167 nan 8.230 nan 0.000 0.410 127 G N -1.678 107.134 108.800 0.021 0.000 2.579 127 G HA2 0.724 4.690 3.960 0.011 0.000 0.292 127 G HA3 0.724 4.690 3.960 0.011 0.000 0.292 127 G C -1.485 173.472 174.900 0.095 0.000 1.484 127 G CA -0.120 45.001 45.100 0.034 0.000 0.813 127 G HN 1.127 nan 8.290 nan 0.000 0.515 128 G N -0.490 108.416 108.800 0.178 0.000 2.619 128 G HA2 0.737 4.703 3.960 0.011 0.000 0.296 128 G HA3 0.737 4.703 3.960 0.011 0.000 0.296 128 G C -1.885 173.211 174.900 0.327 0.000 1.334 128 G CA -1.228 44.051 45.100 0.298 0.000 0.934 128 G HN 0.388 nan 8.290 nan 0.000 0.476 129 P HA 0.062 nan 4.420 nan 0.000 0.231 129 P C 0.671 178.160 177.300 0.316 0.000 1.168 129 P CA 0.359 63.598 63.100 0.231 0.000 0.779 129 P CB 0.343 32.107 31.700 0.107 0.000 0.844 130 S N -0.786 115.030 115.700 0.193 0.000 2.509 130 S HA 0.676 5.153 4.470 0.011 0.000 0.297 130 S C 0.582 174.889 174.600 -0.488 0.000 1.118 130 S CA -0.746 57.409 58.200 -0.076 0.000 1.074 130 S CB 1.647 64.774 63.200 -0.122 0.000 1.038 130 S HN 0.126 nan 8.310 nan 0.000 0.498 131 G N 0.467 108.712 108.800 -0.925 0.000 2.606 131 G HA2 0.473 4.440 3.960 0.011 0.000 0.252 131 G HA3 0.473 4.440 3.960 0.011 0.000 0.252 131 G C -0.566 174.209 174.900 -0.210 0.000 1.206 131 G CA -0.577 43.928 45.100 -0.990 0.000 0.861 131 G HN 0.884 nan 8.290 nan 0.000 0.561 132 S N -0.883 114.816 115.700 -0.002 0.000 2.668 132 S HA 0.512 4.989 4.470 0.011 0.000 0.277 132 S C 0.845 175.445 174.600 -0.000 0.000 1.170 132 S CA 0.223 58.462 58.200 0.065 0.000 0.994 132 S CB 1.357 64.686 63.200 0.216 0.000 1.051 132 S HN 1.186 nan 8.310 nan 0.000 0.484 133 A N 3.915 126.719 122.820 -0.025 0.000 2.014 133 A HA 0.294 4.620 4.320 0.011 0.000 0.218 133 A C 2.024 179.551 177.584 -0.096 0.000 1.163 133 A CA 1.492 53.489 52.037 -0.067 0.000 0.652 133 A CB -0.669 18.306 19.000 -0.042 0.000 0.808 133 A HN 1.194 nan 8.150 nan 0.000 0.449 134 A N -0.841 121.944 122.820 -0.059 0.000 2.072 134 A HA 0.247 4.573 4.320 0.011 0.000 0.216 134 A C 1.966 179.501 177.584 -0.081 0.000 1.156 134 A CA 1.218 53.220 52.037 -0.058 0.000 0.701 134 A CB -0.320 18.667 19.000 -0.021 0.000 0.816 134 A HN 0.705 nan 8.150 nan 0.000 0.458 135 L N -0.824 120.347 121.223 -0.088 0.000 2.298 135 L HA 0.210 4.556 4.340 0.011 0.000 0.209 135 L C 2.021 178.756 176.870 -0.226 0.000 1.084 135 L CA 1.891 56.667 54.840 -0.108 0.000 0.816 135 L CB -0.242 41.761 42.059 -0.093 0.000 0.967 135 L HN 0.285 nan 8.230 nan 0.000 0.460 136 K N 0.021 120.192 120.400 -0.382 0.000 2.148 136 K HA -0.070 4.256 4.320 0.011 0.000 0.204 136 K C 1.914 178.276 176.600 -0.396 0.000 1.050 136 K CA 1.125 56.944 56.287 -0.779 0.000 0.942 136 K CB -0.137 31.788 32.500 -0.959 0.000 0.724 136 K HN 0.447 nan 8.250 nan 0.000 0.446 137 A N 0.912 123.592 122.820 -0.233 0.000 2.015 137 A HA -0.025 4.302 4.320 0.011 0.000 0.219 137 A C 2.231 179.748 177.584 -0.112 0.000 1.163 137 A CA 1.525 53.474 52.037 -0.146 0.000 0.646 137 A CB -0.531 18.410 19.000 -0.099 0.000 0.806 137 A HN 0.463 nan 8.150 nan 0.000 0.448 138 A N 0.067 122.822 122.820 -0.108 0.000 1.873 138 A HA 0.008 4.335 4.320 0.011 0.000 0.215 138 A C 2.304 179.852 177.584 -0.060 0.000 1.186 138 A CA 2.054 54.047 52.037 -0.073 0.000 0.616 138 A CB -1.189 17.772 19.000 -0.066 0.000 0.823 138 A HN 1.084 nan 8.150 nan 0.000 0.442 139 V N -1.852 118.017 119.914 -0.074 0.000 2.515 139 V HA -0.157 3.969 4.120 0.011 0.000 0.250 139 V C 1.652 177.724 176.094 -0.037 0.000 1.058 139 V CA 2.276 64.555 62.300 -0.035 0.000 1.064 139 V CB -0.935 30.894 31.823 0.010 0.000 0.675 139 V HN 0.357 nan 8.190 nan 0.000 0.461 140 D N 0.738 121.094 120.400 -0.074 0.000 2.144 140 D HA -0.111 4.536 4.640 0.011 0.000 0.200 140 D C 2.109 178.386 176.300 -0.039 0.000 0.978 140 D CA 1.793 55.759 54.000 -0.056 0.000 0.833 140 D CB -0.196 40.555 40.800 -0.081 0.000 0.961 140 D HN 0.608 nan 8.370 nan 0.000 0.470 141 K N 0.688 121.061 120.400 -0.044 0.000 2.116 141 K HA 0.020 4.347 4.320 0.011 0.000 0.203 141 K C 1.958 178.542 176.600 -0.025 0.000 1.052 141 K CA 0.895 57.161 56.287 -0.035 0.000 0.952 141 K CB 0.081 32.558 32.500 -0.039 0.000 0.729 141 K HN -0.007 nan 8.250 nan 0.000 0.446 142 A N 0.970 123.777 122.820 -0.021 0.000 1.877 142 A HA -0.093 4.233 4.320 0.011 0.000 0.216 142 A C 2.216 179.798 177.584 -0.003 0.000 1.186 142 A CA 1.524 53.556 52.037 -0.009 0.000 0.620 142 A CB -0.646 18.355 19.000 0.003 0.000 0.822 142 A HN 0.163 nan 8.150 nan 0.000 0.443 143 V N -0.205 119.708 119.914 -0.001 0.000 2.427 143 V HA -0.212 3.914 4.120 0.011 0.000 0.248 143 V C 2.999 179.091 176.094 -0.003 0.000 1.051 143 V CA 1.797 64.100 62.300 0.004 0.000 1.048 143 V CB -1.025 30.803 31.823 0.007 0.000 0.666 143 V HN 0.612 nan 8.190 nan 0.000 0.456 144 A N -0.513 122.300 122.820 -0.011 0.000 1.969 144 A HA -0.147 4.180 4.320 0.011 0.000 0.218 144 A C 2.287 179.864 177.584 -0.013 0.000 1.169 144 A CA 1.847 53.876 52.037 -0.014 0.000 0.635 144 A CB -0.443 18.546 19.000 -0.018 0.000 0.810 144 A HN 0.520 nan 8.150 nan 0.000 0.445 145 S N -1.237 114.454 115.700 -0.014 0.000 2.607 145 S HA 0.336 4.813 4.470 0.011 0.000 0.224 145 S C 1.353 175.947 174.600 -0.009 0.000 0.969 145 S CA 0.763 58.953 58.200 -0.016 0.000 0.927 145 S CB -0.129 63.057 63.200 -0.024 0.000 0.772 145 S HN 1.608 nan 8.310 nan 0.000 0.533 146 G N 0.928 109.727 108.800 -0.002 0.000 2.132 146 G HA2 -0.235 3.731 3.960 0.011 0.000 0.234 146 G HA3 -0.235 3.731 3.960 0.011 0.000 0.234 146 G C 0.059 174.971 174.900 0.019 0.000 0.989 146 G CA 0.004 45.109 45.100 0.009 0.000 0.676 146 G HN 0.412 nan 8.290 nan 0.000 0.522 147 V N 0.414 120.339 119.914 0.017 0.000 2.686 147 V HA 0.535 4.661 4.120 0.011 0.000 0.295 147 V C 1.017 177.134 176.094 0.039 0.000 1.057 147 V CA -0.731 61.587 62.300 0.029 0.000 1.012 147 V CB 1.922 33.760 31.823 0.024 0.000 1.006 147 V HN 0.200 nan 8.190 nan 0.000 0.477 148 V N 5.089 125.034 119.914 0.053 0.000 2.385 148 V HA 0.259 4.386 4.120 0.011 0.000 0.269 148 V C -0.002 176.127 176.094 0.059 0.000 1.043 148 V CA -0.216 62.119 62.300 0.058 0.000 0.906 148 V CB 1.395 33.262 31.823 0.073 0.000 0.995 148 V HN 0.616 nan 8.190 nan 0.000 0.467 149 V N 6.411 126.357 119.914 0.053 0.000 2.398 149 V HA 0.547 4.673 4.120 0.011 0.000 0.286 149 V C -0.091 176.037 176.094 0.058 0.000 1.026 149 V CA -0.478 61.856 62.300 0.057 0.000 0.868 149 V CB 1.746 33.600 31.823 0.051 0.000 0.982 149 V HN 0.578 nan 8.190 nan 0.000 0.443 150 V N 3.385 123.337 119.914 0.062 0.000 2.735 150 V HA 0.955 5.082 4.120 0.011 0.000 0.310 150 V C 0.108 176.236 176.094 0.057 0.000 1.061 150 V CA -0.390 61.945 62.300 0.058 0.000 0.913 150 V CB 1.885 33.747 31.823 0.065 0.000 1.005 150 V HN 1.069 nan 8.190 nan 0.000 0.428 151 A N 2.513 125.360 122.820 0.046 0.000 2.527 151 A HA 0.971 5.297 4.320 0.011 0.000 0.293 151 A C -0.155 177.453 177.584 0.040 0.000 1.117 151 A CA -0.296 51.767 52.037 0.043 0.000 0.723 151 A CB 1.587 20.604 19.000 0.029 0.000 1.313 151 A HN 1.528 nan 8.150 nan 0.000 0.411 152 A N -0.012 122.837 122.820 0.048 0.000 2.498 152 A HA 0.507 4.833 4.320 0.011 0.000 0.239 152 A C 1.244 178.839 177.584 0.018 0.000 1.068 152 A CA 0.415 52.482 52.037 0.050 0.000 0.766 152 A CB -0.053 18.987 19.000 0.067 0.000 1.003 152 A HN 2.132 nan 8.150 nan 0.000 0.497 153 A N 1.600 124.426 122.820 0.010 0.000 2.167 153 A HA 0.490 4.817 4.320 0.011 0.000 0.214 153 A C 1.335 178.894 177.584 -0.041 0.000 1.151 153 A CA 1.305 53.318 52.037 -0.039 0.000 0.735 153 A CB -0.845 18.120 19.000 -0.059 0.000 0.802 153 A HN 2.800 nan 8.150 nan 0.000 0.467 154 G N -1.124 107.682 108.800 0.009 0.000 2.484 154 G HA2 0.050 4.017 3.960 0.011 0.000 0.685 154 G HA3 0.050 4.017 3.960 0.011 0.000 0.685 154 G C -1.007 173.941 174.900 0.080 0.000 1.294 154 G CA -0.423 44.688 45.100 0.017 0.000 0.879 154 G HN 0.187 nan 8.290 nan 0.000 0.646 155 N N 0.749 119.499 118.700 0.084 0.000 2.610 155 N HA 0.250 4.997 4.740 0.011 0.000 0.309 155 N C 0.566 176.147 175.510 0.118 0.000 1.536 155 N CA -0.255 52.889 53.050 0.157 0.000 0.954 155 N CB 1.027 39.506 38.487 -0.014 0.000 1.310 155 N HN 0.591 nan 8.380 nan 0.000 0.502 156 E N -0.163 120.088 120.200 0.084 0.000 2.465 156 E HA 0.195 4.552 4.350 0.011 0.000 0.195 156 E C 1.250 177.889 176.600 0.065 0.000 1.028 156 E CA -0.278 56.156 56.400 0.058 0.000 0.899 156 E CB 0.351 30.064 29.700 0.021 0.000 1.032 156 E HN 0.420 nan 8.360 nan 0.000 0.468 157 G N 2.161 111.014 108.800 0.088 0.000 2.566 157 G HA2 -0.333 3.634 3.960 0.011 0.000 0.280 157 G HA3 -0.333 3.634 3.960 0.011 0.000 0.280 157 G C 0.341 175.280 174.900 0.064 0.000 1.225 157 G CA 0.607 45.754 45.100 0.079 0.000 0.966 157 G HN 0.389 nan 8.290 nan 0.000 0.560 158 T N -3.959 110.647 114.554 0.087 0.000 2.926 158 T HA 0.741 5.098 4.350 0.011 0.000 0.289 158 T C -0.045 174.709 174.700 0.090 0.000 1.054 158 T CA 0.414 62.583 62.100 0.114 0.000 1.015 158 T CB 2.224 71.202 68.868 0.183 0.000 1.167 158 T HN 1.592 nan 8.240 nan 0.000 0.526 159 S N 0.337 116.096 115.700 0.099 0.000 2.605 159 S HA 0.573 5.050 4.470 0.011 0.000 0.142 159 S C 0.631 175.272 174.600 0.068 0.000 1.452 159 S CA 0.179 58.422 58.200 0.070 0.000 1.240 159 S CB -0.690 62.544 63.200 0.057 0.000 1.538 159 S HN 1.691 nan 8.310 nan 0.000 0.394 160 G N 2.468 111.304 108.800 0.059 0.000 2.556 160 G HA2 -0.315 3.652 3.960 0.011 0.000 0.283 160 G HA3 -0.315 3.652 3.960 0.011 0.000 0.283 160 G C 0.821 175.721 174.900 0.001 0.000 1.177 160 G CA 0.489 45.603 45.100 0.022 0.000 0.978 160 G HN 1.482 nan 8.290 nan 0.000 0.554 161 S N -0.327 115.360 115.700 -0.023 0.000 2.605 161 S HA 0.557 5.033 4.470 0.011 0.000 0.217 161 S C 0.848 175.513 174.600 0.108 0.000 0.958 161 S CA 1.034 59.199 58.200 -0.058 0.000 0.919 161 S CB 0.317 63.477 63.200 -0.066 0.000 0.780 161 S HN 0.982 nan 8.310 nan 0.000 0.507 162 S N 2.375 118.151 115.700 0.125 0.000 2.586 162 S HA 0.469 4.945 4.470 0.011 0.000 0.274 162 S C 0.151 174.833 174.600 0.137 0.000 1.281 162 S CA -0.552 57.716 58.200 0.114 0.000 1.035 162 S CB 1.405 64.640 63.200 0.058 0.000 0.962 162 S HN 0.521 nan 8.310 nan 0.000 0.512 163 S N 1.508 117.229 115.700 0.035 0.000 2.531 163 S HA 0.166 4.642 4.470 0.011 0.000 0.279 163 S C 0.984 175.518 174.600 -0.111 0.000 1.305 163 S CA -0.190 57.941 58.200 -0.116 0.000 1.058 163 S CB 0.164 63.280 63.200 -0.141 0.000 0.899 163 S HN 0.841 nan 8.310 nan 0.000 0.493 164 T N 1.909 116.371 114.554 -0.153 0.000 3.174 164 T HA 0.277 4.633 4.350 0.011 0.000 0.269 164 T C 0.087 174.702 174.700 -0.142 0.000 1.017 164 T CA -0.415 61.623 62.100 -0.104 0.000 0.899 164 T CB -0.277 68.562 68.868 -0.048 0.000 1.077 164 T HN 0.353 nan 8.240 nan 0.000 0.552 165 V N 2.371 122.156 119.914 -0.215 0.000 2.521 165 V HA 0.542 4.669 4.120 0.011 0.000 0.286 165 V C 1.410 177.314 176.094 -0.317 0.000 1.034 165 V CA -0.119 62.031 62.300 -0.250 0.000 1.045 165 V CB 0.476 32.129 31.823 -0.284 0.000 0.974 165 V HN 0.659 nan 8.190 nan 0.000 0.480 166 G N 3.709 112.358 108.800 -0.251 0.000 2.525 166 G HA2 0.431 4.397 3.960 0.011 0.000 0.287 166 G HA3 0.431 4.397 3.960 0.011 0.000 0.287 166 G C -1.218 173.414 174.900 -0.446 0.000 1.350 166 G CA -0.409 44.537 45.100 -0.257 0.000 1.039 166 G HN 0.536 nan 8.290 nan 0.000 0.513 167 Y N -0.269 119.963 120.300 -0.115 0.000 2.360 167 Y HA 0.358 4.914 4.550 0.011 0.000 0.337 167 Y C -1.223 174.601 175.900 -0.126 0.000 1.039 167 Y CA -1.962 56.031 58.100 -0.178 0.000 1.109 167 Y CB 2.631 41.026 38.460 -0.108 0.000 1.201 167 Y HN 0.309 nan 8.280 nan 0.000 0.458 168 P HA 0.029 nan 4.420 nan 0.000 0.249 168 P C 1.372 178.646 177.300 -0.043 0.000 1.229 168 P CA 0.724 63.907 63.100 0.138 0.000 0.788 168 P CB 0.235 32.080 31.700 0.241 0.000 1.072 169 G N 1.374 110.110 108.800 -0.107 0.000 2.517 169 G HA2 -0.306 3.661 3.960 0.011 0.000 0.222 169 G HA3 -0.306 3.661 3.960 0.011 0.000 0.222 169 G C 1.649 176.410 174.900 -0.231 0.000 1.109 169 G CA 0.696 45.719 45.100 -0.129 0.000 0.746 169 G HN 0.314 nan 8.290 nan 0.000 0.576 170 K N -0.857 119.257 120.400 -0.477 0.000 2.288 170 K HA -0.001 4.325 4.320 0.011 0.000 0.201 170 K C 0.008 176.345 176.600 -0.439 0.000 1.048 170 K CA -0.081 55.850 56.287 -0.594 0.000 0.956 170 K CB -0.102 31.771 32.500 -1.044 0.000 0.746 170 K HN 0.337 nan 8.250 nan 0.000 0.461 171 Y N 0.907 121.187 120.300 -0.033 0.000 2.411 171 Y HA 0.057 4.613 4.550 0.011 0.000 0.333 171 Y C -1.560 174.335 175.900 -0.009 0.000 1.186 171 Y CA -2.552 55.557 58.100 0.015 0.000 1.381 171 Y CB 0.253 38.740 38.460 0.044 0.000 1.273 171 Y HN 0.054 nan 8.280 nan 0.000 0.546 172 P HA -0.162 nan 4.420 nan 0.000 0.220 172 P C 1.231 178.576 177.300 0.075 0.000 1.148 172 P CA 1.939 65.088 63.100 0.082 0.000 0.803 172 P CB 0.103 31.844 31.700 0.069 0.000 0.782 173 S N -2.134 113.625 115.700 0.098 0.000 2.607 173 S HA 0.052 4.529 4.470 0.011 0.000 0.224 173 S C 0.732 175.372 174.600 0.067 0.000 0.969 173 S CA 0.005 58.243 58.200 0.062 0.000 0.927 173 S CB -0.892 62.332 63.200 0.040 0.000 0.772 173 S HN -0.128 nan 8.310 nan 0.000 0.533 174 V N 1.528 121.494 119.914 0.086 0.000 2.732 174 V HA 0.469 4.596 4.120 0.011 0.000 0.310 174 V C -0.112 176.004 176.094 0.037 0.000 1.053 174 V CA -1.040 61.300 62.300 0.067 0.000 0.957 174 V CB 1.742 33.616 31.823 0.086 0.000 1.018 174 V HN 0.380 nan 8.190 nan 0.000 0.452 175 I N 3.412 124.001 120.570 0.033 0.000 2.291 175 I HA 0.483 4.660 4.170 0.011 0.000 0.290 175 I C 0.487 176.613 176.117 0.015 0.000 1.050 175 I CA -0.094 61.220 61.300 0.023 0.000 1.245 175 I CB 1.161 39.182 38.000 0.035 0.000 1.405 175 I HN 0.696 nan 8.210 nan 0.000 0.478 176 A N 7.050 129.865 122.820 -0.008 0.000 2.289 176 A HA 0.658 4.985 4.320 0.011 0.000 0.298 176 A C -0.384 177.194 177.584 -0.011 0.000 1.208 176 A CA -0.405 51.618 52.037 -0.024 0.000 0.845 176 A CB 0.667 19.625 19.000 -0.070 0.000 1.125 176 A HN 0.458 nan 8.150 nan 0.000 0.517 177 V N 3.100 123.019 119.914 0.008 0.000 2.357 177 V HA 0.607 4.734 4.120 0.011 0.000 0.284 177 V C 0.974 177.084 176.094 0.027 0.000 1.018 177 V CA -0.097 62.219 62.300 0.027 0.000 0.841 177 V CB 1.081 32.937 31.823 0.055 0.000 0.991 177 V HN 1.090 nan 8.190 nan 0.000 0.437 178 G N 2.968 111.776 108.800 0.012 0.000 2.522 178 G HA2 0.720 4.686 3.960 0.011 0.000 0.304 178 G HA3 0.720 4.686 3.960 0.011 0.000 0.304 178 G C -0.472 174.447 174.900 0.032 0.000 1.210 178 G CA -0.256 44.847 45.100 0.005 0.000 0.960 178 G HN 1.076 nan 8.290 nan 0.000 0.497 179 A N -0.763 122.071 122.820 0.022 0.000 2.330 179 A HA 0.749 5.076 4.320 0.011 0.000 0.327 179 A C -0.033 177.529 177.584 -0.037 0.000 1.155 179 A CA -0.429 51.630 52.037 0.035 0.000 0.803 179 A CB 1.422 20.515 19.000 0.156 0.000 1.208 179 A HN 1.790 nan 8.150 nan 0.000 0.477 180 V N -0.057 119.871 119.914 0.024 0.000 3.103 180 V HA 0.858 4.984 4.120 0.011 0.000 0.318 180 V C -0.400 175.757 176.094 0.104 0.000 1.114 180 V CA -0.685 61.651 62.300 0.058 0.000 1.020 180 V CB 1.690 33.584 31.823 0.118 0.000 1.085 180 V HN 0.959 nan 8.190 nan 0.000 0.446 181 D N 0.320 120.787 120.400 0.111 0.000 2.567 181 D HA 0.385 5.031 4.640 0.011 0.000 0.275 181 D C 1.165 177.558 176.300 0.154 0.000 1.195 181 D CA 0.037 54.134 54.000 0.162 0.000 1.087 181 D CB 0.506 41.336 40.800 0.049 0.000 1.165 181 D HN 0.433 nan 8.370 nan 0.000 0.609 182 S N -1.034 114.600 115.700 -0.110 0.000 2.419 182 S HA -0.118 4.359 4.470 0.011 0.000 0.235 182 S C 1.322 175.884 174.600 -0.063 0.000 1.019 182 S CA 1.161 59.221 58.200 -0.232 0.000 0.982 182 S CB -0.453 62.486 63.200 -0.434 0.000 0.789 182 S HN 0.492 nan 8.310 nan 0.000 0.490 183 S N 1.301 116.978 115.700 -0.038 0.000 2.583 183 S HA 0.280 4.756 4.470 0.011 0.000 0.239 183 S C 0.060 174.666 174.600 0.009 0.000 0.966 183 S CA -0.449 57.739 58.200 -0.019 0.000 0.973 183 S CB -0.186 62.996 63.200 -0.029 0.000 0.794 183 S HN 0.504 nan 8.310 nan 0.000 0.463 184 N N 1.086 119.812 118.700 0.044 0.000 2.782 184 N HA -0.172 4.575 4.740 0.011 0.000 0.251 184 N C -0.325 175.254 175.510 0.115 0.000 1.101 184 N CA 0.699 53.790 53.050 0.068 0.000 0.764 184 N CB -1.077 37.423 38.487 0.021 0.000 1.122 184 N HN 0.498 nan 8.380 nan 0.000 0.561 185 Q N 1.041 120.902 119.800 0.102 0.000 2.241 185 Q HA 0.348 4.694 4.340 0.011 0.000 0.254 185 Q C 0.083 176.158 176.000 0.124 0.000 0.917 185 Q CA -0.719 55.168 55.803 0.140 0.000 0.919 185 Q CB 0.903 29.673 28.738 0.053 0.000 1.237 185 Q HN 0.305 nan 8.270 nan 0.000 0.434 186 R N 2.444 123.028 120.500 0.141 0.000 2.623 186 R HA 0.340 4.686 4.340 0.011 0.000 0.271 186 R C -0.855 175.329 176.300 -0.195 0.000 1.043 186 R CA 0.270 56.277 56.100 -0.155 0.000 1.083 186 R CB 0.323 30.315 30.300 -0.515 0.000 0.974 186 R HN 0.714 nan 8.270 nan 0.000 0.436 187 A N 3.169 125.784 122.820 -0.341 0.000 2.401 187 A HA 0.147 4.474 4.320 0.011 0.000 0.259 187 A C 1.351 178.594 177.584 -0.568 0.000 1.103 187 A CA 0.083 51.781 52.037 -0.565 0.000 0.789 187 A CB 0.624 18.968 19.000 -1.093 0.000 1.035 187 A HN 1.027 nan 8.150 nan 0.000 0.491 188 S N 1.942 117.429 115.700 -0.354 0.000 2.380 188 S HA -0.284 4.192 4.470 0.011 0.000 0.229 188 S C 1.387 175.937 174.600 -0.083 0.000 1.043 188 S CA 2.057 60.169 58.200 -0.148 0.000 1.038 188 S CB -0.933 62.253 63.200 -0.025 0.000 0.872 188 S HN 1.222 nan 8.310 nan 0.000 0.456 189 F N 2.550 122.509 119.950 0.014 0.000 2.558 189 F HA 0.387 4.921 4.527 0.011 0.000 0.298 189 F C 1.093 176.892 175.800 -0.001 0.000 1.119 189 F CA -0.231 57.775 58.000 0.011 0.000 1.451 189 F CB -1.162 37.846 39.000 0.014 0.000 1.091 189 F HN 0.167 nan 8.300 nan 0.000 0.563 190 S N 1.536 117.152 115.700 -0.139 0.000 2.515 190 S HA 0.171 4.647 4.470 0.011 0.000 0.285 190 S C 0.439 175.035 174.600 -0.008 0.000 1.265 190 S CA -0.547 57.649 58.200 -0.007 0.000 1.079 190 S CB -0.172 62.906 63.200 -0.204 0.000 0.877 190 S HN 0.376 nan 8.310 nan 0.000 0.493 191 S N 3.081 118.787 115.700 0.010 0.000 2.569 191 S HA 0.366 4.842 4.470 0.011 0.000 0.274 191 S C 0.235 174.731 174.600 -0.173 0.000 1.353 191 S CA -0.156 58.002 58.200 -0.070 0.000 1.023 191 S CB 0.720 63.870 63.200 -0.082 0.000 0.876 191 S HN 1.092 nan 8.310 nan 0.000 0.540 192 V N -1.664 118.078 119.914 -0.286 0.000 3.130 192 V HA 1.092 5.218 4.120 0.011 0.000 0.310 192 V C 0.006 175.598 176.094 -0.836 0.000 1.158 192 V CA -0.094 61.856 62.300 -0.583 0.000 1.029 192 V CB 1.367 32.806 31.823 -0.640 0.000 1.057 192 V HN 1.373 nan 8.190 nan 0.000 0.436 193 G N 1.232 109.248 108.800 -1.307 0.000 2.347 193 G HA2 0.329 4.296 3.960 0.011 0.000 0.321 193 G HA3 0.329 4.296 3.960 0.011 0.000 0.321 193 G C -2.725 171.820 174.900 -0.592 0.000 1.412 193 G CA 0.082 44.592 45.100 -0.983 0.000 0.990 193 G HN 0.691 nan 8.290 nan 0.000 0.637 194 P HA 0.015 nan 4.420 nan 0.000 0.226 194 P C 0.858 178.074 177.300 -0.141 0.000 1.153 194 P CA 1.223 64.239 63.100 -0.140 0.000 0.777 194 P CB 0.244 31.918 31.700 -0.044 0.000 0.794 195 E N -0.398 119.697 120.200 -0.176 0.000 2.489 195 E HA 0.056 4.412 4.350 0.011 0.000 0.193 195 E C 0.748 177.263 176.600 -0.142 0.000 1.057 195 E CA -0.213 56.100 56.400 -0.145 0.000 0.866 195 E CB -0.720 28.872 29.700 -0.180 0.000 0.916 195 E HN 0.202 nan 8.360 nan 0.000 0.500 196 L N 1.096 122.213 121.223 -0.177 0.000 2.462 196 L HA 0.050 4.396 4.340 0.011 0.000 0.272 196 L C 0.336 177.158 176.870 -0.080 0.000 1.166 196 L CA 0.718 55.472 54.840 -0.143 0.000 0.880 196 L CB 0.702 42.645 42.059 -0.192 0.000 1.142 196 L HN -0.098 nan 8.230 nan 0.000 0.473 197 D N 3.695 124.069 120.400 -0.044 0.000 2.490 197 D HA 0.127 4.774 4.640 0.011 0.000 0.244 197 D C 0.178 176.485 176.300 0.012 0.000 0.979 197 D CA 1.356 55.348 54.000 -0.014 0.000 0.924 197 D CB 0.666 41.463 40.800 -0.006 0.000 1.075 197 D HN 0.457 nan 8.370 nan 0.000 0.488 198 V N -2.368 117.558 119.914 0.020 0.000 3.206 198 V HA 0.607 4.733 4.120 0.011 0.000 0.305 198 V C -1.103 175.019 176.094 0.047 0.000 1.257 198 V CA -1.044 61.282 62.300 0.043 0.000 1.057 198 V CB 2.713 34.563 31.823 0.044 0.000 1.075 198 V HN -0.188 nan 8.190 nan 0.000 0.443 199 M N 1.269 120.908 119.600 0.065 0.000 2.716 199 M HA 0.980 5.467 4.480 0.011 0.000 0.307 199 M C -0.217 176.109 176.300 0.043 0.000 1.223 199 M CA -0.368 54.970 55.300 0.063 0.000 0.871 199 M CB 1.868 34.537 32.600 0.114 0.000 1.739 199 M HN 1.374 nan 8.290 nan 0.000 0.475 200 A N 1.274 124.104 122.820 0.017 0.000 2.610 200 A HA 0.892 5.219 4.320 0.011 0.000 0.291 200 A C -2.929 174.587 177.584 -0.114 0.000 1.086 200 A CA -1.259 50.742 52.037 -0.061 0.000 0.677 200 A CB 1.332 20.310 19.000 -0.037 0.000 1.278 200 A HN 0.474 nan 8.150 nan 0.000 0.414 201 P HA 0.356 nan 4.420 nan 0.000 0.268 201 P C 0.590 177.801 177.300 -0.148 0.000 1.205 201 P CA 0.748 63.695 63.100 -0.255 0.000 0.771 201 P CB 0.869 32.187 31.700 -0.637 0.000 0.858 202 G N 1.110 109.952 108.800 0.069 0.000 4.750 202 G HA2 0.216 4.182 3.960 0.011 0.000 0.266 202 G HA3 0.216 4.182 3.960 0.011 0.000 0.266 202 G C -0.775 174.305 174.900 0.300 0.000 1.000 202 G CA 0.043 45.255 45.100 0.187 0.000 0.776 202 G HN 0.371 nan 8.290 nan 0.000 0.357 203 V N 1.335 121.438 119.914 0.314 0.000 2.347 203 V HA 0.480 4.607 4.120 0.011 0.000 0.280 203 V C 0.749 177.054 176.094 0.353 0.000 1.021 203 V CA -0.239 62.265 62.300 0.339 0.000 0.847 203 V CB 1.014 33.004 31.823 0.279 0.000 0.990 203 V HN 0.396 nan 8.190 nan 0.000 0.444 204 S N 4.509 120.368 115.700 0.264 0.000 3.628 204 S HA -0.130 4.347 4.470 0.011 0.000 0.373 204 S C 0.096 174.876 174.600 0.301 0.000 0.968 204 S CA 0.152 58.498 58.200 0.242 0.000 1.215 204 S CB -0.994 62.336 63.200 0.217 0.000 0.912 204 S HN 0.513 nan 8.310 nan 0.000 0.495 205 I N 1.081 121.808 120.570 0.262 0.000 2.371 205 I HA 0.184 4.361 4.170 0.011 0.000 0.290 205 I C 1.102 177.378 176.117 0.264 0.000 1.028 205 I CA -0.526 60.903 61.300 0.215 0.000 1.345 205 I CB 0.840 38.955 38.000 0.192 0.000 1.407 205 I HN 0.501 nan 8.210 nan 0.000 0.501 206 c N 6.075 124.782 118.600 0.177 0.000 2.369 206 c HA 0.691 5.268 4.570 0.011 0.000 0.358 206 c C 0.645 174.732 174.090 -0.005 0.000 1.274 206 c CA 0.243 56.669 56.329 0.162 0.000 1.935 206 c CB 0.381 42.985 42.510 0.156 0.000 2.431 206 c HN 0.946 nan 8.230 nan 0.000 0.545 207 S N 1.765 117.380 115.700 -0.142 0.000 2.672 207 S HA 0.651 5.127 4.470 0.011 0.000 0.271 207 S C -0.467 173.928 174.600 -0.342 0.000 1.171 207 S CA -0.159 57.810 58.200 -0.384 0.000 0.817 207 S CB 1.452 64.056 63.200 -0.993 0.000 1.150 207 S HN 0.943 nan 8.310 nan 0.000 0.478 208 T N 1.225 115.435 114.554 -0.573 0.000 2.900 208 T HA 0.587 4.943 4.350 0.011 0.000 0.307 208 T C -0.066 174.360 174.700 -0.455 0.000 1.065 208 T CA -0.212 61.348 62.100 -0.899 0.000 1.105 208 T CB -0.130 68.109 68.868 -1.049 0.000 0.979 208 T HN 0.468 nan 8.240 nan 0.000 0.544 209 L N 1.409 122.437 121.223 -0.325 0.000 2.341 209 L HA 0.546 4.893 4.340 0.011 0.000 0.254 209 L C -2.562 174.335 176.870 0.046 0.000 1.040 209 L CA -3.143 51.664 54.840 -0.055 0.000 0.837 209 L CB 2.574 44.654 42.059 0.034 0.000 1.425 209 L HN 0.409 nan 8.230 nan 0.000 0.414 210 P HA 0.186 nan 4.420 nan 0.000 0.271 210 P C -0.119 177.224 177.300 0.071 0.000 1.216 210 P CA 0.324 63.471 63.100 0.078 0.000 0.776 210 P CB 0.658 32.388 31.700 0.049 0.000 0.881 211 G N 2.955 111.782 108.800 0.046 0.000 2.734 211 G HA2 -0.251 3.716 3.960 0.011 0.000 0.277 211 G HA3 -0.251 3.716 3.960 0.011 0.000 0.277 211 G C 0.351 175.207 174.900 -0.072 0.000 1.099 211 G CA -0.369 44.723 45.100 -0.013 0.000 1.218 211 G HN 0.665 nan 8.290 nan 0.000 0.554 212 N N -0.812 117.727 118.700 -0.267 0.000 2.712 212 N HA -0.202 4.545 4.740 0.011 0.000 0.261 212 N C 0.583 176.048 175.510 -0.076 0.000 0.950 212 N CA 2.093 54.884 53.050 -0.432 0.000 0.821 212 N CB -0.346 37.908 38.487 -0.388 0.000 0.919 212 N HN 0.968 nan 8.380 nan 0.000 0.551 213 K N -0.197 120.251 120.400 0.081 0.000 2.313 213 K HA 0.588 4.914 4.320 0.011 0.000 0.235 213 K C -0.811 175.810 176.600 0.034 0.000 1.035 213 K CA -0.562 55.826 56.287 0.168 0.000 0.868 213 K CB 1.205 33.772 32.500 0.112 0.000 1.232 213 K HN 0.087 nan 8.250 nan 0.000 0.459 214 Y N -1.170 119.208 120.300 0.131 0.000 2.562 214 Y HA 0.661 5.215 4.550 0.007 0.000 0.345 214 Y C 0.138 176.095 175.900 0.096 0.000 1.045 214 Y CA -0.952 57.201 58.100 0.089 0.000 1.028 214 Y CB 2.971 41.466 38.460 0.060 0.000 1.297 214 Y HN 0.704 nan 8.280 nan 0.000 0.463 215 G N 0.211 109.184 108.800 0.290 0.000 2.579 215 G HA2 0.625 4.592 3.960 0.011 0.000 0.292 215 G HA3 0.625 4.592 3.960 0.011 0.000 0.292 215 G C -2.089 173.010 174.900 0.332 0.000 1.484 215 G CA -0.493 44.752 45.100 0.241 0.000 0.813 215 G HN 0.759 nan 8.290 nan 0.000 0.515 216 A N 0.248 123.212 122.820 0.241 0.000 2.311 216 A HA 0.983 5.309 4.320 0.011 0.000 0.334 216 A C -0.135 177.500 177.584 0.086 0.000 1.139 216 A CA -0.564 51.629 52.037 0.260 0.000 0.830 216 A CB 1.495 20.607 19.000 0.188 0.000 1.234 216 A HN 0.719 nan 8.150 nan 0.000 0.483 217 K N -0.026 120.385 120.400 0.018 0.000 2.555 217 K HA 0.624 4.950 4.320 0.011 0.000 0.279 217 K C -1.361 175.229 176.600 -0.016 0.000 0.986 217 K CA -0.614 55.589 56.287 -0.140 0.000 0.880 217 K CB 2.461 34.671 32.500 -0.482 0.000 1.474 217 K HN 0.591 nan 8.250 nan 0.000 0.433 218 S N -0.204 115.469 115.700 -0.046 0.000 2.542 218 S HA 0.930 5.406 4.470 0.011 0.000 0.293 218 S C -0.793 173.687 174.600 -0.201 0.000 1.089 218 S CA -0.644 57.568 58.200 0.020 0.000 0.961 218 S CB 1.935 65.204 63.200 0.115 0.000 1.062 218 S HN 0.884 nan 8.310 nan 0.000 0.483 219 G N 0.400 109.139 108.800 -0.103 0.000 2.352 219 G HA2 0.257 4.223 3.960 0.011 0.000 0.305 219 G HA3 0.257 4.223 3.960 0.011 0.000 0.305 219 G C 0.245 175.210 174.900 0.108 0.000 1.537 219 G CA -0.085 44.816 45.100 -0.332 0.000 0.959 219 G HN 0.709 nan 8.290 nan 0.000 0.668 220 T N -1.652 113.002 114.554 0.167 0.000 3.051 220 T HA 0.020 4.377 4.350 0.011 0.000 0.269 220 T C 2.188 176.958 174.700 0.116 0.000 1.127 220 T CA 1.988 64.203 62.100 0.192 0.000 1.107 220 T CB -0.017 68.948 68.868 0.162 0.000 0.898 220 T HN 0.477 nan 8.240 nan 0.000 0.517 221 S N 0.997 116.744 115.700 0.078 0.000 2.481 221 S HA 0.161 4.638 4.470 0.011 0.000 0.231 221 S C 1.633 176.257 174.600 0.039 0.000 0.996 221 S CA 0.716 58.955 58.200 0.065 0.000 0.942 221 S CB -0.308 62.927 63.200 0.059 0.000 0.768 221 S HN 0.373 nan 8.310 nan 0.000 0.520 222 M N 0.518 120.162 119.600 0.074 0.000 2.486 222 M HA 0.318 4.805 4.480 0.011 0.000 0.264 222 M C 2.052 178.497 176.300 0.241 0.000 1.125 222 M CA 0.514 55.892 55.300 0.128 0.000 1.144 222 M CB -0.309 32.377 32.600 0.143 0.000 1.353 222 M HN 0.292 nan 8.290 nan 0.000 0.466 223 A N -1.049 121.897 122.820 0.209 0.000 1.874 223 A HA -0.073 4.254 4.320 0.011 0.000 0.214 223 A C 2.225 179.938 177.584 0.214 0.000 1.189 223 A CA 1.666 53.832 52.037 0.216 0.000 0.615 223 A CB -1.072 18.008 19.000 0.133 0.000 0.830 223 A HN 0.405 nan 8.150 nan 0.000 0.443 224 S N 0.461 116.245 115.700 0.141 0.000 2.372 224 S HA -0.125 4.352 4.470 0.011 0.000 0.227 224 S C -0.133 174.524 174.600 0.096 0.000 1.044 224 S CA 1.956 60.219 58.200 0.105 0.000 1.050 224 S CB -0.915 62.335 63.200 0.083 0.000 0.901 224 S HN 0.460 nan 8.310 nan 0.000 0.447 225 P HA -0.026 nan 4.420 nan 0.000 0.226 225 P C 0.447 177.721 177.300 -0.044 0.000 1.153 225 P CA 1.278 64.372 63.100 -0.011 0.000 0.777 225 P CB -0.314 31.343 31.700 -0.071 0.000 0.794 226 H N -0.951 118.128 119.070 0.015 0.000 2.403 226 H HA -0.006 4.556 4.556 0.010 0.000 0.298 226 H C 1.954 177.299 175.328 0.028 0.000 1.059 226 H CA 0.967 57.021 56.048 0.011 0.000 1.363 226 H CB -0.693 29.064 29.762 -0.008 0.000 1.410 226 H HN -0.130 nan 8.280 nan 0.000 0.528 227 V N 0.424 120.438 119.914 0.168 0.000 2.548 227 V HA -0.164 3.962 4.120 0.011 0.000 0.249 227 V C 2.380 178.530 176.094 0.093 0.000 1.055 227 V CA 1.452 63.821 62.300 0.115 0.000 1.065 227 V CB -0.654 31.226 31.823 0.095 0.000 0.681 227 V HN 0.554 nan 8.190 nan 0.000 0.462 228 A N 0.511 123.380 122.820 0.082 0.000 1.874 228 A HA 0.048 4.374 4.320 0.011 0.000 0.214 228 A C 2.418 180.043 177.584 0.068 0.000 1.189 228 A CA 1.525 53.606 52.037 0.073 0.000 0.615 228 A CB -1.161 17.878 19.000 0.065 0.000 0.830 228 A HN 0.476 nan 8.150 nan 0.000 0.443 229 G N -0.243 108.588 108.800 0.051 0.000 2.442 229 G HA2 -0.017 3.949 3.960 0.011 0.000 0.219 229 G HA3 -0.017 3.949 3.960 0.011 0.000 0.219 229 G C 1.713 176.661 174.900 0.080 0.000 1.141 229 G CA 1.488 46.619 45.100 0.053 0.000 0.763 229 G HN 0.779 nan 8.290 nan 0.000 0.554 230 A N 1.183 124.057 122.820 0.089 0.000 1.908 230 A HA 0.212 4.539 4.320 0.011 0.000 0.218 230 A C 2.798 180.437 177.584 0.091 0.000 1.181 230 A CA 2.317 54.410 52.037 0.093 0.000 0.627 230 A CB -0.738 18.318 19.000 0.094 0.000 0.818 230 A HN 0.815 nan 8.150 nan 0.000 0.445 231 A N -0.444 122.432 122.820 0.093 0.000 1.969 231 A HA 0.245 4.572 4.320 0.011 0.000 0.218 231 A C 2.412 180.050 177.584 0.089 0.000 1.169 231 A CA 1.774 53.872 52.037 0.101 0.000 0.635 231 A CB -0.774 18.285 19.000 0.098 0.000 0.810 231 A HN 1.010 nan 8.150 nan 0.000 0.445 232 A N -0.191 122.678 122.820 0.081 0.000 1.968 232 A HA 0.083 4.410 4.320 0.011 0.000 0.217 232 A C 2.094 179.714 177.584 0.060 0.000 1.169 232 A CA 1.229 53.309 52.037 0.072 0.000 0.638 232 A CB -0.483 18.560 19.000 0.072 0.000 0.812 232 A HN 0.470 nan 8.150 nan 0.000 0.446 233 L N -0.524 120.741 121.223 0.070 0.000 2.027 233 L HA -0.135 4.211 4.340 0.011 0.000 0.206 233 L C 2.393 179.259 176.870 -0.007 0.000 1.074 233 L CA 1.203 56.083 54.840 0.067 0.000 0.745 233 L CB -0.653 41.475 42.059 0.115 0.000 0.898 233 L HN 0.319 nan 8.230 nan 0.000 0.433 234 I N -0.093 120.482 120.570 0.008 0.000 2.264 234 I HA -0.316 3.861 4.170 0.011 0.000 0.248 234 I C 2.477 178.529 176.117 -0.108 0.000 1.111 234 I CA 1.404 62.680 61.300 -0.040 0.000 1.382 234 I CB -0.292 37.761 38.000 0.088 0.000 1.060 234 I HN 0.241 nan 8.210 nan 0.000 0.418 235 L N 0.423 121.633 121.223 -0.021 0.000 2.027 235 L HA -0.190 4.157 4.340 0.011 0.000 0.206 235 L C 2.840 179.658 176.870 -0.086 0.000 1.074 235 L CA 1.701 56.530 54.840 -0.018 0.000 0.745 235 L CB -0.602 41.487 42.059 0.051 0.000 0.898 235 L HN 0.362 nan 8.230 nan 0.000 0.433 236 S N -0.312 115.348 115.700 -0.067 0.000 2.440 236 S HA -0.272 4.204 4.470 0.011 0.000 0.238 236 S C 1.903 176.400 174.600 -0.171 0.000 1.010 236 S CA 1.639 59.810 58.200 -0.048 0.000 0.972 236 S CB -0.255 62.967 63.200 0.037 0.000 0.774 236 S HN 0.432 nan 8.310 nan 0.000 0.501 237 K N 0.523 120.643 120.400 -0.466 0.000 2.308 237 K HA 0.082 4.408 4.320 0.011 0.000 0.197 237 K C 0.076 176.075 176.600 -1.002 0.000 1.049 237 K CA 0.351 56.003 56.287 -1.059 0.000 0.991 237 K CB 0.240 31.854 32.500 -1.476 0.000 0.836 237 K HN 0.510 nan 8.250 nan 0.000 0.500 238 H N 0.494 119.210 119.070 -0.589 0.000 2.488 238 H HA 0.179 4.741 4.556 0.011 0.000 0.237 238 H C -2.333 172.779 175.328 -0.360 0.000 1.395 238 H CA -1.731 53.920 56.048 -0.663 0.000 1.491 238 H CB 1.576 30.415 29.762 -1.538 0.000 1.567 238 H HN 0.143 nan 8.280 nan 0.000 0.508 239 P HA -0.068 nan 4.420 nan 0.000 0.228 239 P C 0.702 178.043 177.300 0.069 0.000 1.151 239 P CA 0.921 64.022 63.100 0.002 0.000 0.770 239 P CB 0.356 32.056 31.700 0.000 0.000 0.786 240 N N -2.344 116.419 118.700 0.105 0.000 2.280 240 N HA 0.025 4.771 4.740 0.011 0.000 0.192 240 N C -0.167 175.524 175.510 0.302 0.000 1.109 240 N CA -0.233 52.916 53.050 0.166 0.000 0.855 240 N CB -0.104 38.475 38.487 0.154 0.000 0.974 240 N HN 0.052 nan 8.380 nan 0.000 0.482 241 W N 2.024 123.337 121.300 0.022 0.000 2.170 241 W HA 0.126 4.793 4.660 0.011 0.000 0.336 241 W C 1.054 177.571 176.519 -0.004 0.000 1.283 241 W CA -1.032 56.305 57.345 -0.013 0.000 1.224 241 W CB 0.020 29.465 29.460 -0.024 0.000 1.132 241 W HN -0.097 nan 8.180 nan 0.000 0.571 242 T N 0.096 114.727 114.554 0.128 0.000 2.816 242 T HA 0.073 4.429 4.350 0.011 0.000 0.282 242 T C 1.299 176.041 174.700 0.069 0.000 0.993 242 T CA -0.345 61.796 62.100 0.068 0.000 0.994 242 T CB 0.753 69.619 68.868 -0.004 0.000 1.025 242 T HN 0.457 nan 8.240 nan 0.000 0.529 243 N N 0.790 119.522 118.700 0.053 0.000 2.166 243 N HA -0.143 4.603 4.740 0.011 0.000 0.186 243 N C 1.539 177.058 175.510 0.014 0.000 1.019 243 N CA 1.811 54.891 53.050 0.051 0.000 0.856 243 N CB -1.727 36.784 38.487 0.040 0.000 0.993 243 N HN 0.666 nan 8.380 nan 0.000 0.426 244 T N 0.950 115.493 114.554 -0.018 0.000 2.803 244 T HA -0.123 4.233 4.350 0.011 0.000 0.269 244 T C 1.855 176.495 174.700 -0.100 0.000 1.052 244 T CA 1.339 63.410 62.100 -0.049 0.000 1.136 244 T CB -0.143 68.687 68.868 -0.064 0.000 0.864 244 T HN 0.408 nan 8.240 nan 0.000 0.467 245 Q N -0.128 119.579 119.800 -0.154 0.000 2.137 245 Q HA 0.019 4.366 4.340 0.011 0.000 0.198 245 Q C 2.551 178.408 176.000 -0.239 0.000 0.960 245 Q CA 0.695 56.279 55.803 -0.364 0.000 0.847 245 Q CB -0.076 28.219 28.738 -0.738 0.000 0.915 245 Q HN 0.329 nan 8.270 nan 0.000 0.448 246 V N 1.193 121.122 119.914 0.025 0.000 2.295 246 V HA -0.294 3.833 4.120 0.011 0.000 0.246 246 V C 2.371 178.526 176.094 0.100 0.000 1.049 246 V CA 2.167 64.586 62.300 0.199 0.000 1.024 246 V CB -0.596 31.354 31.823 0.211 0.000 0.648 246 V HN 0.359 nan 8.190 nan 0.000 0.447 247 R N 0.214 120.742 120.500 0.046 0.000 2.081 247 R HA -0.148 4.199 4.340 0.011 0.000 0.235 247 R C 2.321 178.625 176.300 0.007 0.000 1.131 247 R CA 1.996 58.116 56.100 0.033 0.000 0.960 247 R CB -0.370 29.945 30.300 0.025 0.000 0.856 247 R HN 0.511 nan 8.270 nan 0.000 0.436 248 S N 0.646 116.322 115.700 -0.040 0.000 2.382 248 S HA -0.148 4.328 4.470 0.011 0.000 0.228 248 S C 1.993 176.570 174.600 -0.038 0.000 1.027 248 S CA 1.493 59.660 58.200 -0.056 0.000 0.991 248 S CB -0.168 62.968 63.200 -0.107 0.000 0.823 248 S HN 0.651 nan 8.310 nan 0.000 0.469 249 S N 2.007 117.688 115.700 -0.032 0.000 2.402 249 S HA 0.043 4.519 4.470 0.011 0.000 0.229 249 S C 1.804 176.442 174.600 0.063 0.000 1.021 249 S CA 0.672 58.887 58.200 0.026 0.000 0.974 249 S CB -0.657 62.618 63.200 0.124 0.000 0.800 249 S HN 0.405 nan 8.310 nan 0.000 0.484 250 L N 1.300 122.565 121.223 0.070 0.000 2.056 250 L HA -0.029 4.317 4.340 0.011 0.000 0.207 250 L C 2.855 179.754 176.870 0.047 0.000 1.078 250 L CA 1.636 56.517 54.840 0.070 0.000 0.749 250 L CB -0.509 41.596 42.059 0.076 0.000 0.901 250 L HN 0.391 nan 8.230 nan 0.000 0.433 251 E N -0.473 119.746 120.200 0.031 0.000 2.230 251 E HA -0.082 4.275 4.350 0.011 0.000 0.192 251 E C 1.369 177.980 176.600 0.019 0.000 0.987 251 E CA 0.393 56.807 56.400 0.024 0.000 0.841 251 E CB -0.046 29.662 29.700 0.014 0.000 0.783 251 E HN 0.418 nan 8.360 nan 0.000 0.481 252 N N 0.802 119.510 118.700 0.013 0.000 2.461 252 N HA -0.041 4.706 4.740 0.011 0.000 0.188 252 N C 0.859 176.380 175.510 0.019 0.000 1.134 252 N CA 0.989 54.044 53.050 0.009 0.000 0.878 252 N CB 0.507 38.990 38.487 -0.007 0.000 0.972 252 N HN 0.193 nan 8.380 nan 0.000 0.456 253 T N -3.322 111.250 114.554 0.030 0.000 3.288 253 T HA 0.107 4.463 4.350 0.011 0.000 0.293 253 T C 0.645 175.364 174.700 0.032 0.000 1.008 253 T CA -0.570 61.550 62.100 0.033 0.000 0.929 253 T CB -0.341 68.556 68.868 0.048 0.000 1.152 253 T HN 0.039 nan 8.240 nan 0.000 0.517 254 T N 0.485 115.057 114.554 0.030 0.000 2.802 254 T HA 0.334 4.690 4.350 0.011 0.000 0.305 254 T C 0.144 174.856 174.700 0.020 0.000 1.053 254 T CA -0.238 61.880 62.100 0.030 0.000 1.058 254 T CB 0.503 69.391 68.868 0.033 0.000 0.988 254 T HN 0.125 nan 8.240 nan 0.000 0.539 255 T N 3.036 117.599 114.554 0.015 0.000 2.743 255 T HA 0.282 4.639 4.350 0.011 0.000 0.293 255 T C 0.310 175.002 174.700 -0.013 0.000 0.945 255 T CA -0.787 61.313 62.100 -0.000 0.000 1.030 255 T CB 0.481 69.347 68.868 -0.003 0.000 0.912 255 T HN 0.397 nan 8.240 nan 0.000 0.483 256 K N 3.751 124.138 120.400 -0.021 0.000 2.382 256 K HA 0.321 4.647 4.320 0.011 0.000 0.275 256 K C 0.359 176.901 176.600 -0.096 0.000 1.009 256 K CA 0.033 56.297 56.287 -0.039 0.000 0.970 256 K CB 0.669 33.150 32.500 -0.031 0.000 0.934 256 K HN 0.526 nan 8.250 nan 0.000 0.479 257 L N 0.255 121.376 121.223 -0.171 0.000 2.756 257 L HA 0.429 4.775 4.340 0.011 0.000 0.220 257 L C 1.397 177.986 176.870 -0.469 0.000 1.797 257 L CA -0.525 54.078 54.840 -0.396 0.000 2.814 257 L CB -0.352 41.332 42.059 -0.625 0.000 2.634 257 L HN 0.695 nan 8.230 nan 0.000 0.723 258 G N -0.645 107.573 108.800 -0.970 0.000 2.494 258 G HA2 0.110 4.077 3.960 0.011 0.000 0.270 258 G HA3 0.110 4.077 3.960 0.011 0.000 0.270 258 G C -0.334 174.625 174.900 0.097 0.000 1.423 258 G CA -0.497 44.375 45.100 -0.380 0.000 1.055 258 G HN 0.399 nan 8.290 nan 0.000 0.536 259 N N -0.862 118.015 118.700 0.295 0.000 2.340 259 N HA -0.051 4.695 4.740 0.011 0.000 0.236 259 N C 1.991 177.723 175.510 0.370 0.000 1.296 259 N CA 0.545 53.779 53.050 0.308 0.000 0.896 259 N CB 0.812 39.535 38.487 0.392 0.000 1.127 259 N HN 0.419 nan 8.380 nan 0.000 0.442 260 S N 1.239 117.088 115.700 0.249 0.000 2.406 260 S HA -0.135 4.341 4.470 0.011 0.000 0.228 260 S C 1.821 176.508 174.600 0.145 0.000 1.020 260 S CA 0.452 58.765 58.200 0.189 0.000 0.965 260 S CB -0.447 62.822 63.200 0.114 0.000 0.798 260 S HN 0.656 nan 8.310 nan 0.000 0.488 261 F N 1.495 121.428 119.950 -0.028 0.000 2.202 261 F HA -0.041 4.493 4.527 0.011 0.000 0.301 261 F C 1.638 177.212 175.800 -0.376 0.000 1.082 261 F CA 1.168 59.019 58.000 -0.250 0.000 1.313 261 F CB -0.168 38.599 39.000 -0.387 0.000 1.024 261 F HN 0.155 nan 8.300 nan 0.000 0.495 262 Y N -3.167 117.223 120.300 0.149 0.000 2.524 262 Y HA 0.084 4.641 4.550 0.011 0.000 0.270 262 Y C 0.960 176.649 175.900 -0.352 0.000 1.094 262 Y CA 0.587 58.625 58.100 -0.103 0.000 1.276 262 Y CB -0.193 38.229 38.460 -0.063 0.000 1.130 262 Y HN 0.008 nan 8.280 nan 0.000 0.536 263 Y N -0.976 119.414 120.300 0.149 0.000 2.471 263 Y HA 0.424 4.980 4.550 0.011 0.000 0.249 263 Y C 1.532 177.449 175.900 0.029 0.000 1.116 263 Y CA -0.026 58.120 58.100 0.077 0.000 1.240 263 Y CB 0.681 39.189 38.460 0.079 0.000 1.251 263 Y HN 0.085 nan 8.280 nan 0.000 0.527 264 G N 1.089 109.971 108.800 0.137 0.000 2.528 264 G HA2 -0.323 3.644 3.960 0.011 0.000 0.262 264 G HA3 -0.323 3.644 3.960 0.011 0.000 0.262 264 G C 0.963 175.925 174.900 0.103 0.000 1.200 264 G CA 0.291 45.435 45.100 0.073 0.000 0.951 264 G HN 0.189 nan 8.290 nan 0.000 0.566 265 K N 2.031 122.474 120.400 0.071 0.000 2.432 265 K HA 0.349 4.675 4.320 0.011 0.000 0.196 265 K C 1.362 178.001 176.600 0.065 0.000 1.038 265 K CA 1.307 57.629 56.287 0.059 0.000 0.986 265 K CB 0.020 32.542 32.500 0.037 0.000 0.782 265 K HN 2.014 nan 8.250 nan 0.000 0.485 266 G N 1.391 110.249 108.800 0.098 0.000 2.362 266 G HA2 -0.159 3.807 3.960 0.011 0.000 0.517 266 G HA3 -0.159 3.807 3.960 0.011 0.000 0.517 266 G C -1.537 173.414 174.900 0.084 0.000 1.256 266 G CA -0.711 44.443 45.100 0.090 0.000 1.027 266 G HN 0.122 nan 8.290 nan 0.000 0.491 267 L N 1.179 122.439 121.223 0.061 0.000 2.349 267 L HA 0.735 5.082 4.340 0.011 0.000 0.275 267 L C 1.112 178.005 176.870 0.038 0.000 1.115 267 L CA -0.661 54.211 54.840 0.052 0.000 0.820 267 L CB 0.698 42.781 42.059 0.042 0.000 1.135 267 L HN 0.872 nan 8.230 nan 0.000 0.445 268 I N 1.722 122.316 120.570 0.039 0.000 2.634 268 I HA 0.313 4.490 4.170 0.011 0.000 0.284 268 I C -0.205 175.933 176.117 0.036 0.000 1.124 268 I CA -0.077 61.248 61.300 0.042 0.000 1.417 268 I CB 0.561 38.592 38.000 0.052 0.000 1.396 268 I HN 0.679 nan 8.210 nan 0.000 0.571 269 N N 5.458 124.182 118.700 0.040 0.000 2.626 269 N HA 0.158 4.905 4.740 0.011 0.000 0.249 269 N C 0.169 175.707 175.510 0.046 0.000 1.021 269 N CA -0.475 52.597 53.050 0.036 0.000 0.886 269 N CB 1.839 40.346 38.487 0.033 0.000 1.149 269 N HN 0.723 nan 8.380 nan 0.000 0.517 270 V N 3.921 123.861 119.914 0.043 0.000 2.295 270 V HA -0.210 3.917 4.120 0.011 0.000 0.246 270 V C 2.365 178.489 176.094 0.049 0.000 1.049 270 V CA 2.473 64.804 62.300 0.052 0.000 1.024 270 V CB -0.370 31.485 31.823 0.055 0.000 0.648 270 V HN 0.825 nan 8.190 nan 0.000 0.447 271 Q N -0.114 119.707 119.800 0.035 0.000 2.156 271 Q HA -0.273 4.073 4.340 0.011 0.000 0.211 271 Q C 2.073 178.106 176.000 0.055 0.000 0.995 271 Q CA 2.773 58.600 55.803 0.041 0.000 0.877 271 Q CB -0.433 28.323 28.738 0.030 0.000 0.920 271 Q HN 0.719 nan 8.270 nan 0.000 0.416 272 A N 0.336 123.189 122.820 0.056 0.000 1.929 272 A HA 0.070 4.396 4.320 0.011 0.000 0.216 272 A C 2.281 179.921 177.584 0.093 0.000 1.176 272 A CA 1.291 53.368 52.037 0.066 0.000 0.628 272 A CB -0.846 18.186 19.000 0.053 0.000 0.816 272 A HN 0.583 nan 8.150 nan 0.000 0.444 273 A N 0.074 122.953 122.820 0.099 0.000 1.902 273 A HA 0.155 4.481 4.320 0.011 0.000 0.217 273 A C 2.426 180.134 177.584 0.206 0.000 1.181 273 A CA 1.983 54.106 52.037 0.143 0.000 0.623 273 A CB -0.930 18.148 19.000 0.130 0.000 0.818 273 A HN 1.056 nan 8.150 nan 0.000 0.443 274 A N -1.776 121.124 122.820 0.134 0.000 2.121 274 A HA 0.135 4.462 4.320 0.011 0.000 0.218 274 A C 0.981 178.666 177.584 0.169 0.000 1.154 274 A CA 1.049 53.137 52.037 0.084 0.000 0.679 274 A CB -0.377 18.612 19.000 -0.018 0.000 0.795 274 A HN 0.673 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.898 119.800 0.164 0.000 2.315 275 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 275 Q CA 0.000 55.908 55.803 0.176 0.000 1.022 275 Q CB 0.000 28.889 28.738 0.251 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481