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 3g4s_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 0.000 177.417 177.584 -0.278 0.000 1.274 1 A CA 0.000 51.843 52.037 -0.323 0.000 0.836 1 A CB 0.000 18.622 19.000 -0.630 0.000 0.831 2 T N -0.000 114.327 114.554 -0.378 0.000 2.951 2 T HA 0.455 4.805 4.350 0.000 0.000 0.268 2 T C 1.055 175.729 174.700 -0.044 0.000 1.073 2 T CA 1.570 63.568 62.100 -0.170 0.000 1.134 2 T CB 0.026 68.824 68.868 -0.118 0.000 0.884 2 T HN 1.878 nan 8.240 nan 0.000 0.479 3 G N 0.752 109.559 108.800 0.011 0.000 2.321 3 G HA2 0.391 4.351 3.960 0.000 0.000 0.296 3 G HA3 0.391 4.351 3.960 0.000 0.000 0.296 3 G C -2.614 172.334 174.900 0.080 0.000 1.287 3 G CA -0.823 44.301 45.100 0.039 0.000 0.846 3 G HN -0.163 nan 8.290 nan 0.000 0.508 4 P HA 0.097 nan 4.420 nan 0.000 0.229 4 P C 1.623 178.961 177.300 0.062 0.000 1.160 4 P CA 0.488 63.622 63.100 0.056 0.000 0.777 4 P CB 0.253 31.973 31.700 0.032 0.000 0.814 5 R N -1.379 119.165 120.500 0.073 0.000 2.153 5 R HA -0.047 4.293 4.340 0.000 0.000 0.218 5 R C 0.564 176.912 176.300 0.079 0.000 1.072 5 R CA 0.122 56.258 56.100 0.061 0.000 0.990 5 R CB -0.461 29.874 30.300 0.057 0.000 0.889 5 R HN 0.117 nan 8.270 nan 0.000 0.452 6 Y N 1.808 122.107 120.300 -0.001 0.000 2.610 6 Y HA -0.015 4.535 4.550 0.000 0.000 0.332 6 Y C -0.385 175.513 175.900 -0.002 0.000 1.201 6 Y CA 0.086 58.186 58.100 -0.001 0.000 1.465 6 Y CB 0.577 39.038 38.460 0.000 0.000 1.283 6 Y HN -0.180 nan 8.280 nan 0.000 0.563 7 K N 5.192 125.250 120.400 -0.569 0.000 2.367 7 K HA 0.470 4.790 4.320 0.000 0.000 0.263 7 K C -2.028 174.255 176.600 -0.528 0.000 1.000 7 K CA -0.511 55.542 56.287 -0.390 0.000 0.891 7 K CB 0.608 32.948 32.500 -0.266 0.000 1.117 7 K HN 0.435 nan 8.250 nan 0.000 0.443 8 V N 7.040 126.833 119.914 -0.202 0.000 2.498 8 V HA 0.318 4.438 4.120 0.000 0.000 0.279 8 V C -1.714 174.344 176.094 -0.060 0.000 1.048 8 V CA -1.538 60.735 62.300 -0.045 0.000 0.967 8 V CB 0.791 32.678 31.823 0.108 0.000 0.988 8 V HN 0.844 nan 8.190 nan 0.000 0.473 9 P HA 0.133 nan 4.420 nan 0.000 0.273 9 P C 0.058 177.348 177.300 -0.017 0.000 1.258 9 P CA -0.289 62.793 63.100 -0.031 0.000 0.802 9 P CB 0.351 32.055 31.700 0.006 0.000 1.040 10 M N 0.484 120.067 119.600 -0.029 0.000 2.243 10 M HA 0.083 4.563 4.480 0.000 0.000 0.341 10 M C 1.914 178.256 176.300 0.071 0.000 1.130 10 M CA 0.247 55.528 55.300 -0.032 0.000 1.162 10 M CB 0.347 32.834 32.600 -0.188 0.000 1.497 10 M HN 0.357 nan 8.290 nan 0.000 0.456 11 R N 1.579 122.122 120.500 0.073 0.000 2.112 11 R HA -0.165 4.175 4.340 0.000 0.000 0.242 11 R C 1.438 177.806 176.300 0.113 0.000 1.137 11 R CA 2.001 58.151 56.100 0.084 0.000 0.944 11 R CB 0.001 30.340 30.300 0.064 0.000 0.857 11 R HN 0.591 nan 8.270 nan 0.000 0.435 12 R N -0.392 120.216 120.500 0.180 0.000 2.328 12 R HA -0.041 4.299 4.340 0.000 0.000 0.200 12 R C 1.663 178.033 176.300 0.116 0.000 0.983 12 R CA 0.308 56.475 56.100 0.112 0.000 1.062 12 R CB 0.140 30.455 30.300 0.024 0.000 0.956 12 R HN 0.033 nan 8.270 nan 0.000 0.479 13 R N 0.244 120.869 120.500 0.209 0.000 2.257 13 R HA 0.126 4.466 4.340 0.000 0.000 0.195 13 R C 1.857 178.216 176.300 0.099 0.000 0.921 13 R CA 0.605 56.810 56.100 0.176 0.000 1.069 13 R CB -0.026 30.425 30.300 0.252 0.000 1.115 13 R HN -0.064 nan 8.270 nan 0.000 0.571 14 R N 0.635 121.188 120.500 0.088 0.000 2.066 14 R HA -0.014 4.326 4.340 0.000 0.000 0.232 14 R C 1.233 177.564 176.300 0.051 0.000 1.131 14 R CA 1.812 57.950 56.100 0.064 0.000 0.955 14 R CB -0.030 30.306 30.300 0.061 0.000 0.851 14 R HN 0.279 nan 8.270 nan 0.000 0.432 15 E N -0.284 119.945 120.200 0.048 0.000 2.347 15 E HA -0.032 4.319 4.350 0.000 0.000 0.196 15 E C 0.310 176.924 176.600 0.022 0.000 1.008 15 E CA 0.513 56.931 56.400 0.031 0.000 0.852 15 E CB 0.164 29.879 29.700 0.024 0.000 0.783 15 E HN 0.476 nan 8.360 nan 0.000 0.505 16 A N 1.024 123.860 122.820 0.028 0.000 2.800 16 A HA -0.294 4.026 4.320 0.000 0.000 0.292 16 A C 1.009 178.589 177.584 -0.006 0.000 1.474 16 A CA 1.199 53.246 52.037 0.017 0.000 0.744 16 A CB -1.691 17.320 19.000 0.019 0.000 1.044 16 A HN 0.305 nan 8.150 nan 0.000 0.489 17 R N -0.923 119.562 120.500 -0.024 0.000 2.076 17 R HA 0.128 4.468 4.340 0.000 0.000 0.203 17 R C 0.275 176.514 176.300 -0.102 0.000 1.229 17 R CA 1.040 57.109 56.100 -0.052 0.000 1.094 17 R CB -0.028 30.243 30.300 -0.048 0.000 0.991 17 R HN 0.498 nan 8.270 nan 0.000 0.471 18 T N 1.760 116.207 114.554 -0.178 0.000 2.806 18 T HA 0.098 4.448 4.350 0.000 0.000 0.290 18 T C -0.720 173.772 174.700 -0.347 0.000 0.966 18 T CA -0.298 61.606 62.100 -0.327 0.000 1.060 18 T CB 1.478 70.008 68.868 -0.563 0.000 0.927 18 T HN 0.003 nan 8.240 nan 0.000 0.485 19 D N 1.743 122.003 120.400 -0.233 0.000 2.485 19 D HA 0.211 4.851 4.640 0.000 0.000 0.221 19 D C 0.470 176.719 176.300 -0.084 0.000 1.112 19 D CA -0.552 53.394 54.000 -0.090 0.000 0.911 19 D CB 0.060 40.847 40.800 -0.022 0.000 1.019 19 D HN 0.518 nan 8.370 nan 0.000 0.516 20 Y N 1.394 121.699 120.300 0.008 0.000 2.241 20 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 20 Y C 2.299 178.161 175.900 -0.063 0.000 1.166 20 Y CA 1.185 59.259 58.100 -0.044 0.000 1.203 20 Y CB -0.067 38.337 38.460 -0.094 0.000 0.977 20 Y HN 0.610 nan 8.280 nan 0.000 0.529 21 H N -0.624 118.530 119.070 0.140 0.000 2.357 21 H HA -0.154 4.403 4.556 0.000 0.000 0.301 21 H C 2.092 177.447 175.328 0.045 0.000 1.082 21 H CA 1.618 57.713 56.048 0.078 0.000 1.342 21 H CB -0.040 29.756 29.762 0.055 0.000 1.389 21 H HN 0.420 nan 8.280 nan 0.000 0.511 22 Q N 0.631 120.519 119.800 0.148 0.000 2.269 22 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 22 Q C 2.361 178.383 176.000 0.037 0.000 0.946 22 Q CA 0.191 56.038 55.803 0.074 0.000 0.877 22 Q CB 0.286 29.049 28.738 0.042 0.000 0.963 22 Q HN 0.263 nan 8.270 nan 0.000 0.472 23 R N 0.530 121.041 120.500 0.019 0.000 2.115 23 R HA -0.131 4.210 4.340 0.000 0.000 0.230 23 R C 2.268 178.579 176.300 0.018 0.000 1.111 23 R CA 0.654 56.748 56.100 -0.010 0.000 0.976 23 R CB -0.197 30.061 30.300 -0.071 0.000 0.870 23 R HN 0.244 nan 8.270 nan 0.000 0.445 24 L N 1.188 122.435 121.223 0.041 0.000 2.017 24 L HA -0.122 4.219 4.340 0.000 0.000 0.208 24 L C 2.179 179.067 176.870 0.030 0.000 1.073 24 L CA 1.801 56.662 54.840 0.036 0.000 0.745 24 L CB -0.486 41.590 42.059 0.028 0.000 0.894 24 L HN -0.039 nan 8.230 nan 0.000 0.432 25 R N -1.121 119.402 120.500 0.038 0.000 2.152 25 R HA -0.094 4.246 4.340 0.000 0.000 0.232 25 R C 2.021 178.335 176.300 0.023 0.000 1.117 25 R CA 0.997 57.116 56.100 0.033 0.000 0.981 25 R CB -0.361 29.962 30.300 0.040 0.000 0.870 25 R HN 0.284 nan 8.270 nan 0.000 0.451 26 L N -0.134 121.100 121.223 0.018 0.000 2.109 26 L HA -0.044 4.296 4.340 0.000 0.000 0.207 26 L C 1.828 178.704 176.870 0.009 0.000 1.086 26 L CA 1.581 56.428 54.840 0.011 0.000 0.760 26 L CB -0.735 41.325 42.059 0.002 0.000 0.910 26 L HN 0.231 nan 8.230 nan 0.000 0.437 27 L N -0.967 120.262 121.223 0.010 0.000 2.291 27 L HA -0.137 4.203 4.340 0.000 0.000 0.214 27 L C 2.234 179.110 176.870 0.010 0.000 1.120 27 L CA 0.633 55.479 54.840 0.009 0.000 0.799 27 L CB -0.402 41.664 42.059 0.012 0.000 0.925 27 L HN 0.171 nan 8.230 nan 0.000 0.446 28 K N -0.004 120.403 120.400 0.012 0.000 2.360 28 K HA -0.104 4.216 4.320 0.000 0.000 0.201 28 K C 2.229 178.835 176.600 0.010 0.000 1.046 28 K CA 1.365 57.659 56.287 0.012 0.000 0.945 28 K CB -0.039 32.470 32.500 0.015 0.000 0.750 28 K HN 0.417 nan 8.250 nan 0.000 0.464 29 S N -1.083 114.623 115.700 0.010 0.000 2.425 29 S HA 0.064 4.534 4.470 0.000 0.000 0.225 29 S C 1.721 176.325 174.600 0.007 0.000 1.024 29 S CA 0.655 58.860 58.200 0.010 0.000 0.951 29 S CB 0.184 63.391 63.200 0.012 0.000 0.796 29 S HN 0.426 nan 8.310 nan 0.000 0.498 30 G N 1.514 110.318 108.800 0.006 0.000 2.336 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.233 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.233 30 G C 0.059 174.961 174.900 0.003 0.000 1.053 30 G CA 0.127 45.230 45.100 0.004 0.000 0.625 30 G HN 0.591 nan 8.290 nan 0.000 0.511 31 K N 1.762 122.165 120.400 0.004 0.000 2.295 31 K HA 0.437 4.757 4.320 0.000 0.000 0.270 31 K C -2.438 174.162 176.600 0.000 0.000 1.011 31 K CA -1.367 54.922 56.287 0.003 0.000 0.953 31 K CB 0.563 33.067 32.500 0.006 0.000 0.956 31 K HN 0.117 nan 8.250 nan 0.000 0.477 32 P HA 0.066 nan 4.420 nan 0.000 0.271 32 P C -0.887 176.408 177.300 -0.008 0.000 1.216 32 P CA -0.083 63.013 63.100 -0.007 0.000 0.776 32 P CB 0.565 32.259 31.700 -0.010 0.000 0.881 33 R N 2.170 122.663 120.500 -0.012 0.000 2.347 33 R HA 0.246 4.586 4.340 0.000 0.000 0.304 33 R C -0.114 176.173 176.300 -0.021 0.000 1.072 33 R CA -0.701 55.390 56.100 -0.016 0.000 0.980 33 R CB 0.062 30.349 30.300 -0.021 0.000 0.986 33 R HN 0.418 nan 8.270 nan 0.000 0.448 34 L N 4.880 126.091 121.223 -0.021 0.000 2.302 34 L HA 0.166 4.506 4.340 0.000 0.000 0.285 34 L C -0.675 176.175 176.870 -0.034 0.000 1.090 34 L CA -0.279 54.544 54.840 -0.027 0.000 0.866 34 L CB 0.995 43.038 42.059 -0.026 0.000 1.244 34 L HN 0.313 nan 8.230 nan 0.000 0.435 35 V N 5.592 125.483 119.914 -0.038 0.000 2.415 35 V HA 0.363 4.483 4.120 0.000 0.000 0.267 35 V C 0.844 176.912 176.094 -0.045 0.000 1.042 35 V CA 0.163 62.436 62.300 -0.045 0.000 1.000 35 V CB 0.360 32.154 31.823 -0.048 0.000 1.015 35 V HN 0.875 nan 8.190 nan 0.000 0.478 36 A N 7.692 130.481 122.820 -0.051 0.000 2.322 36 A HA 0.706 5.026 4.320 0.000 0.000 0.327 36 A C 0.005 177.560 177.584 -0.048 0.000 1.394 36 A CA -0.694 51.314 52.037 -0.049 0.000 0.921 36 A CB 0.205 19.166 19.000 -0.065 0.000 1.153 36 A HN 0.646 nan 8.150 nan 0.000 0.523 37 R N 2.326 122.808 120.500 -0.030 0.000 2.437 37 R HA 0.406 4.746 4.340 0.000 0.000 0.310 37 R C -0.464 175.842 176.300 0.011 0.000 0.955 37 R CA -0.409 55.678 56.100 -0.021 0.000 0.851 37 R CB 1.928 32.210 30.300 -0.029 0.000 1.161 37 R HN 0.728 nan 8.270 nan 0.000 0.446 38 K N 0.496 120.904 120.400 0.014 0.000 2.127 38 K HA 0.480 4.800 4.320 0.000 0.000 0.240 38 K C 0.082 176.719 176.600 0.061 0.000 1.024 38 K CA -0.472 55.840 56.287 0.041 0.000 0.918 38 K CB 1.096 33.613 32.500 0.028 0.000 1.108 38 K HN 0.442 nan 8.250 nan 0.000 0.485 39 S N -0.810 114.940 115.700 0.083 0.000 2.565 39 S HA 0.185 4.655 4.470 0.000 0.000 0.269 39 S C -0.053 174.596 174.600 0.081 0.000 1.153 39 S CA -0.778 57.479 58.200 0.095 0.000 0.835 39 S CB 1.063 64.356 63.200 0.156 0.000 1.122 39 S HN 0.630 nan 8.310 nan 0.000 0.462 40 N N 1.738 120.481 118.700 0.071 0.000 2.142 40 N HA 0.003 4.743 4.740 0.000 0.000 0.186 40 N C 1.180 176.711 175.510 0.036 0.000 1.023 40 N CA 1.322 54.404 53.050 0.053 0.000 0.852 40 N CB -0.120 38.395 38.487 0.047 0.000 0.998 40 N HN 0.550 nan 8.380 nan 0.000 0.424 41 K N -1.011 119.414 120.400 0.041 0.000 2.214 41 K HA 0.116 4.437 4.320 0.000 0.000 0.201 41 K C 0.753 177.235 176.600 -0.196 0.000 1.049 41 K CA 0.511 56.764 56.287 -0.057 0.000 0.978 41 K CB 0.379 32.871 32.500 -0.014 0.000 0.842 41 K HN 0.251 nan 8.250 nan 0.000 0.474 42 H N -0.979 118.097 119.070 0.009 0.000 3.315 42 H HA 0.513 5.069 4.556 0.000 0.000 0.280 42 H C -0.936 174.419 175.328 0.046 0.000 1.664 42 H CA -0.836 55.201 56.048 -0.017 0.000 1.531 42 H CB 1.741 31.421 29.762 -0.137 0.000 1.673 42 H HN -0.286 nan 8.280 nan 0.000 0.857 43 V N 0.612 120.664 119.914 0.230 0.000 2.882 43 V HA 0.210 4.330 4.120 0.000 0.000 0.295 43 V C -0.842 175.391 176.094 0.230 0.000 1.273 43 V CA -0.594 61.811 62.300 0.175 0.000 0.949 43 V CB 3.013 34.901 31.823 0.109 0.000 1.071 43 V HN 0.633 nan 8.190 nan 0.000 0.432 44 R N 3.428 124.028 120.500 0.166 0.000 2.732 44 R HA 0.918 5.258 4.340 0.000 0.000 0.278 44 R C -0.720 175.600 176.300 0.032 0.000 0.976 44 R CA 0.081 56.246 56.100 0.109 0.000 0.963 44 R CB 2.070 32.363 30.300 -0.011 0.000 1.150 44 R HN 0.950 nan 8.270 nan 0.000 0.478 45 A N 3.524 126.350 122.820 0.009 0.000 2.599 45 A HA 0.345 4.665 4.320 0.000 0.000 0.281 45 A C -1.333 176.234 177.584 -0.028 0.000 1.137 45 A CA -0.676 51.351 52.037 -0.015 0.000 0.767 45 A CB 1.066 20.055 19.000 -0.019 0.000 1.266 45 A HN 0.715 nan 8.150 nan 0.000 0.420 46 Q N 1.174 120.952 119.800 -0.037 0.000 2.257 46 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 46 Q C -1.085 174.894 176.000 -0.035 0.000 0.997 46 Q CA -0.905 54.874 55.803 -0.039 0.000 0.873 46 Q CB 2.307 31.017 28.738 -0.047 0.000 1.312 46 Q HN 0.533 nan 8.270 nan 0.000 0.450 47 L N 2.638 123.842 121.223 -0.032 0.000 2.324 47 L HA 0.442 4.782 4.340 0.000 0.000 0.274 47 L C -1.048 175.806 176.870 -0.025 0.000 1.012 47 L CA -0.381 54.442 54.840 -0.028 0.000 0.859 47 L CB 1.384 43.427 42.059 -0.026 0.000 1.224 47 L HN 0.426 nan 8.230 nan 0.000 0.429 48 V N 2.586 122.485 119.914 -0.025 0.000 2.417 48 V HA 0.513 4.633 4.120 0.000 0.000 0.291 48 V C 0.414 176.498 176.094 -0.017 0.000 1.024 48 V CA -0.398 61.888 62.300 -0.023 0.000 0.861 48 V CB 2.053 33.859 31.823 -0.028 0.000 0.985 48 V HN 0.727 nan 8.190 nan 0.000 0.436 49 T N 4.652 119.197 114.554 -0.014 0.000 2.888 49 T HA 0.558 4.908 4.350 0.000 0.000 0.284 49 T C -0.640 174.055 174.700 -0.008 0.000 1.017 49 T CA -0.445 61.649 62.100 -0.010 0.000 1.022 49 T CB 1.204 70.067 68.868 -0.009 0.000 1.013 49 T HN 0.464 nan 8.240 nan 0.000 0.465 50 L N 4.225 125.445 121.223 -0.005 0.000 2.418 50 L HA 0.599 4.939 4.340 0.000 0.000 0.274 50 L C 0.543 177.412 176.870 -0.002 0.000 1.135 50 L CA 0.645 55.484 54.840 -0.002 0.000 0.870 50 L CB -0.031 42.029 42.059 0.001 0.000 1.154 50 L HN 0.741 nan 8.230 nan 0.000 0.462 51 G N 4.288 113.087 108.800 -0.001 0.000 2.685 51 G HA2 0.535 4.495 3.960 0.000 0.000 0.298 51 G HA3 0.535 4.495 3.960 0.000 0.000 0.298 51 G C -2.086 172.814 174.900 0.000 0.000 1.277 51 G CA -0.888 44.211 45.100 -0.001 0.000 0.986 51 G HN 0.515 nan 8.290 nan 0.000 0.487 52 P HA -0.095 nan 4.420 nan 0.000 0.215 52 P C 1.240 178.540 177.300 0.001 0.000 1.157 52 P CA 1.145 64.244 63.100 -0.000 0.000 0.874 52 P CB 0.331 32.030 31.700 -0.002 0.000 0.790 53 N N -1.592 117.108 118.700 0.000 0.000 2.220 53 N HA 0.197 4.937 4.740 0.000 0.000 0.195 53 N C 0.828 176.340 175.510 0.004 0.000 1.123 53 N CA 0.705 53.756 53.050 0.001 0.000 0.874 53 N CB 1.257 39.744 38.487 -0.000 0.000 0.995 53 N HN 0.166 nan 8.380 nan 0.000 0.498 54 G N 0.139 108.941 108.800 0.003 0.000 2.320 54 G HA2 -0.021 3.939 3.960 0.000 0.000 0.297 54 G HA3 -0.021 3.939 3.960 0.000 0.000 0.297 54 G C -2.066 172.834 174.900 -0.000 0.000 1.344 54 G CA -0.751 44.352 45.100 0.004 0.000 0.851 54 G HN -0.130 nan 8.290 nan 0.000 0.567 55 D N 1.100 121.498 120.400 -0.003 0.000 2.383 55 D HA 0.269 4.909 4.640 0.000 0.000 0.252 55 D C -0.463 175.829 176.300 -0.013 0.000 1.166 55 D CA 0.491 54.485 54.000 -0.009 0.000 0.879 55 D CB 1.317 42.108 40.800 -0.015 0.000 1.164 55 D HN 0.235 nan 8.370 nan 0.000 0.462 56 D N 1.481 121.874 120.400 -0.012 0.000 2.280 56 D HA 0.133 4.773 4.640 0.000 0.000 0.243 56 D C -0.278 176.012 176.300 -0.017 0.000 1.129 56 D CA -0.037 53.955 54.000 -0.013 0.000 0.848 56 D CB 1.152 41.946 40.800 -0.010 0.000 1.107 56 D HN 0.109 nan 8.370 nan 0.000 0.471 57 T N 3.623 118.165 114.554 -0.020 0.000 2.743 57 T HA 0.161 4.511 4.350 0.000 0.000 0.293 57 T C 1.415 176.104 174.700 -0.019 0.000 0.945 57 T CA -0.437 61.649 62.100 -0.023 0.000 1.030 57 T CB 1.227 70.077 68.868 -0.030 0.000 0.912 57 T HN 0.151 nan 8.240 nan 0.000 0.483 58 L N 2.558 123.770 121.223 -0.018 0.000 2.357 58 L HA 0.486 4.826 4.340 0.000 0.000 0.211 58 L C 1.146 178.007 176.870 -0.015 0.000 1.075 58 L CA 0.580 55.411 54.840 -0.015 0.000 0.830 58 L CB 0.100 42.150 42.059 -0.014 0.000 0.996 58 L HN 0.756 nan 8.230 nan 0.000 0.467 59 A N -1.081 121.728 122.820 -0.019 0.000 2.509 59 A HA 0.618 4.938 4.320 0.000 0.000 0.282 59 A C -0.174 177.397 177.584 -0.021 0.000 1.054 59 A CA -0.327 51.699 52.037 -0.017 0.000 0.820 59 A CB 0.712 19.701 19.000 -0.019 0.000 1.333 59 A HN 0.050 nan 8.150 nan 0.000 0.409 60 S N 1.105 116.794 115.700 -0.019 0.000 2.758 60 S HA 0.953 5.423 4.470 0.000 0.000 0.292 60 S C 0.005 174.601 174.600 -0.006 0.000 1.131 60 S CA -0.199 57.987 58.200 -0.023 0.000 0.997 60 S CB 1.903 65.081 63.200 -0.035 0.000 1.111 60 S HN 2.407 nan 8.310 nan 0.000 0.552 61 A N 0.657 123.480 122.820 0.004 0.000 2.508 61 A HA 0.480 4.801 4.320 0.000 0.000 0.297 61 A C -1.088 176.552 177.584 0.093 0.000 1.036 61 A CA -0.538 51.521 52.037 0.037 0.000 0.957 61 A CB -0.100 18.906 19.000 0.009 0.000 1.428 61 A HN 0.960 nan 8.150 nan 0.000 0.393 62 H N 1.668 120.730 119.070 -0.012 0.000 2.499 62 H HA 0.445 5.002 4.556 0.000 0.000 0.340 62 H C 1.333 176.671 175.328 0.016 0.000 1.148 62 H CA -0.072 55.968 56.048 -0.013 0.000 1.215 62 H CB 1.752 31.481 29.762 -0.054 0.000 1.529 62 H HN 0.722 nan 8.280 nan 0.000 0.510 63 S N 1.286 117.000 115.700 0.023 0.000 2.607 63 S HA -0.133 4.338 4.470 0.000 0.000 0.224 63 S C 1.740 176.349 174.600 0.015 0.000 0.969 63 S CA 0.644 58.843 58.200 -0.002 0.000 0.927 63 S CB -0.187 63.033 63.200 0.033 0.000 0.772 63 S HN 0.604 nan 8.310 nan 0.000 0.533 64 S N 2.900 118.537 115.700 -0.104 0.000 2.377 64 S HA -0.119 4.351 4.470 0.000 0.000 0.223 64 S C 1.219 175.816 174.600 -0.005 0.000 1.030 64 S CA 0.771 58.938 58.200 -0.054 0.000 0.970 64 S CB -0.946 62.090 63.200 -0.273 0.000 0.830 64 S HN 0.740 nan 8.310 nan 0.000 0.473 65 D N 0.784 121.185 120.400 0.002 0.000 2.324 65 D HA 0.152 4.792 4.640 0.000 0.000 0.235 65 D C 1.361 177.676 176.300 0.025 0.000 1.095 65 D CA -0.098 53.900 54.000 -0.004 0.000 0.871 65 D CB -0.028 40.780 40.800 0.014 0.000 0.906 65 D HN 0.360 nan 8.370 nan 0.000 0.522 66 L N 0.334 121.585 121.223 0.047 0.000 2.249 66 L HA 0.308 4.648 4.340 0.000 0.000 0.207 66 L C 2.196 179.141 176.870 0.125 0.000 1.090 66 L CA 0.904 55.793 54.840 0.082 0.000 0.802 66 L CB -0.542 41.405 42.059 -0.188 0.000 0.947 66 L HN 0.119 nan 8.230 nan 0.000 0.453 67 A N -0.934 121.948 122.820 0.104 0.000 2.019 67 A HA -0.246 4.075 4.320 0.000 0.000 0.219 67 A C 2.212 179.831 177.584 0.057 0.000 1.164 67 A CA 1.629 53.758 52.037 0.153 0.000 0.644 67 A CB -0.639 18.425 19.000 0.106 0.000 0.805 67 A HN 0.571 nan 8.150 nan 0.000 0.449 68 E N -1.794 118.351 120.200 -0.092 0.000 2.401 68 E HA -0.176 4.174 4.350 0.000 0.000 0.199 68 E C 0.980 177.358 176.600 -0.369 0.000 1.023 68 E CA 0.991 57.225 56.400 -0.277 0.000 0.859 68 E CB -0.083 29.345 29.700 -0.453 0.000 0.780 68 E HN 0.873 nan 8.360 nan 0.000 0.523 69 Y N -1.621 118.717 120.300 0.063 0.000 2.558 69 Y HA 0.304 4.854 4.550 0.000 0.000 0.273 69 Y C 1.112 177.085 175.900 0.122 0.000 1.100 69 Y CA 0.219 58.361 58.100 0.071 0.000 1.276 69 Y CB 1.626 40.111 38.460 0.042 0.000 1.196 69 Y HN 0.026 nan 8.280 nan 0.000 0.527 70 G N -0.471 108.523 108.800 0.323 0.000 2.599 70 G HA2 -0.038 3.922 3.960 0.000 0.000 0.235 70 G HA3 -0.038 3.922 3.960 0.000 0.000 0.235 70 G C -1.476 173.727 174.900 0.506 0.000 3.235 70 G CA -0.830 44.479 45.100 0.349 0.000 0.824 70 G HN 0.130 nan 8.290 nan 0.000 0.510 71 W N 1.708 123.048 121.300 0.065 0.000 3.042 71 W HA 0.587 5.248 4.660 0.000 0.000 0.337 71 W C -0.423 175.984 176.519 -0.187 0.000 1.086 71 W CA -0.675 56.583 57.345 -0.145 0.000 1.236 71 W CB 2.143 31.543 29.460 -0.101 0.000 1.381 71 W HN 0.329 nan 8.180 nan 0.000 0.472 72 E N 2.895 122.746 120.200 -0.581 0.000 2.572 72 E HA 0.232 4.582 4.350 0.000 0.000 0.220 72 E C 0.551 176.452 176.600 -1.165 0.000 0.945 72 E CA 0.098 56.152 56.400 -0.576 0.000 1.070 72 E CB 0.927 30.470 29.700 -0.261 0.000 1.090 72 E HN 0.336 nan 8.360 nan 0.000 0.506 73 A N 1.959 123.751 122.820 -1.713 0.000 2.313 73 A HA 0.446 4.767 4.320 0.000 0.000 0.261 73 A C -2.354 174.698 177.584 -0.887 0.000 1.090 73 A CA -1.068 49.966 52.037 -1.671 0.000 0.807 73 A CB -0.043 17.948 19.000 -1.682 0.000 1.055 73 A HN -0.025 nan 8.150 nan 0.000 0.492 74 P HA 0.083 nan 4.420 nan 0.000 0.269 74 P C 0.833 178.154 177.300 0.035 0.000 1.217 74 P CA 0.723 63.647 63.100 -0.293 0.000 0.783 74 P CB 0.510 32.030 31.700 -0.300 0.000 0.898 75 T N -2.759 111.758 114.554 -0.062 0.000 3.040 75 T HA 0.204 4.555 4.350 0.000 0.000 0.250 75 T C 1.045 175.730 174.700 -0.025 0.000 1.058 75 T CA 0.171 62.253 62.100 -0.030 0.000 0.988 75 T CB -0.291 68.412 68.868 -0.274 0.000 0.993 75 T HN 0.427 nan 8.240 nan 0.000 0.519 76 G N 2.067 110.852 108.800 -0.025 0.000 4.662 76 G HA2 0.563 4.523 3.960 0.000 0.000 0.328 76 G HA3 0.563 4.523 3.960 0.000 0.000 0.328 76 G C -0.669 174.285 174.900 0.090 0.000 1.451 76 G CA -0.929 44.190 45.100 0.031 0.000 1.154 76 G HN 0.672 nan 8.290 nan 0.000 0.547 77 N N -0.785 117.998 118.700 0.139 0.000 2.972 77 N HA 0.398 5.138 4.740 0.000 0.000 0.262 77 N C 1.119 176.757 175.510 0.212 0.000 1.478 77 N CA -1.037 52.123 53.050 0.183 0.000 0.841 77 N CB 0.812 39.424 38.487 0.209 0.000 1.512 77 N HN -0.174 nan 8.380 nan 0.000 0.548 78 M N -0.971 118.777 119.600 0.247 0.000 2.175 78 M HA 0.044 4.524 4.480 0.000 0.000 0.264 78 M C -0.989 175.475 176.300 0.273 0.000 1.063 78 M CA 1.423 56.868 55.300 0.241 0.000 1.119 78 M CB -2.013 30.722 32.600 0.224 0.000 1.377 78 M HN 0.494 nan 8.290 nan 0.000 0.415 79 P HA -0.040 nan 4.420 nan 0.000 0.219 79 P C 1.862 179.460 177.300 0.497 0.000 1.150 79 P CA 1.177 64.532 63.100 0.425 0.000 0.814 79 P CB 0.035 32.032 31.700 0.495 0.000 0.787 80 S N -0.679 115.242 115.700 0.368 0.000 2.371 80 S HA -0.101 4.369 4.470 0.000 0.000 0.224 80 S C 1.973 176.633 174.600 0.101 0.000 1.029 80 S CA 1.183 59.464 58.200 0.134 0.000 0.978 80 S CB -0.988 62.334 63.200 0.203 0.000 0.833 80 S HN 0.030 nan 8.310 nan 0.000 0.466 81 A N 0.026 122.955 122.820 0.181 0.000 1.940 81 A HA -0.102 4.218 4.320 0.000 0.000 0.219 81 A C 1.998 179.691 177.584 0.182 0.000 1.176 81 A CA 1.764 53.895 52.037 0.157 0.000 0.631 81 A CB -1.083 18.015 19.000 0.164 0.000 0.814 81 A HN 0.781 nan 8.150 nan 0.000 0.446 82 Y N 0.267 120.665 120.300 0.163 0.000 2.184 82 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 82 Y C 1.897 177.839 175.900 0.069 0.000 1.129 82 Y CA 1.807 60.018 58.100 0.185 0.000 1.144 82 Y CB -0.223 38.483 38.460 0.411 0.000 0.995 82 Y HN 0.189 nan 8.280 nan 0.000 0.513 83 L N -0.521 120.830 121.223 0.213 0.000 2.265 83 L HA -0.186 4.155 4.340 0.000 0.000 0.215 83 L C 2.093 178.875 176.870 -0.146 0.000 1.117 83 L CA 1.570 56.381 54.840 -0.048 0.000 0.782 83 L CB -0.623 41.314 42.059 -0.203 0.000 0.914 83 L HN 0.246 nan 8.230 nan 0.000 0.441 84 T N -0.934 113.563 114.554 -0.096 0.000 2.978 84 T HA -0.019 4.331 4.350 0.000 0.000 0.262 84 T C 1.878 176.528 174.700 -0.083 0.000 1.063 84 T CA 1.028 63.083 62.100 -0.076 0.000 1.140 84 T CB -0.177 68.679 68.868 -0.020 0.000 0.886 84 T HN 0.509 nan 8.240 nan 0.000 0.470 85 G N 1.314 110.047 108.800 -0.111 0.000 2.408 85 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 85 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 85 G C 1.479 176.255 174.900 -0.207 0.000 1.156 85 G CA 0.275 45.288 45.100 -0.145 0.000 0.793 85 G HN 0.374 nan 8.290 nan 0.000 0.535 86 L N 0.159 121.207 121.223 -0.292 0.000 2.056 86 L HA 0.112 4.452 4.340 0.000 0.000 0.207 86 L C 2.513 179.270 176.870 -0.188 0.000 1.078 86 L CA 1.287 55.956 54.840 -0.284 0.000 0.749 86 L CB -0.421 41.448 42.059 -0.315 0.000 0.901 86 L HN 0.192 nan 8.230 nan 0.000 0.433 87 L N -0.318 120.802 121.223 -0.173 0.000 2.017 87 L HA -0.083 4.258 4.340 0.000 0.000 0.208 87 L C 2.525 179.338 176.870 -0.096 0.000 1.073 87 L CA 2.059 56.811 54.840 -0.147 0.000 0.745 87 L CB -1.074 40.908 42.059 -0.128 0.000 0.894 87 L HN 0.264 nan 8.230 nan 0.000 0.432 88 A N -0.527 122.243 122.820 -0.083 0.000 1.883 88 A HA -0.133 4.187 4.320 0.000 0.000 0.217 88 A C 2.326 179.873 177.584 -0.062 0.000 1.186 88 A CA 1.790 53.791 52.037 -0.060 0.000 0.624 88 A CB -1.637 17.329 19.000 -0.056 0.000 0.822 88 A HN 0.538 nan 8.150 nan 0.000 0.444 89 G N -0.680 108.070 108.800 -0.082 0.000 2.421 89 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 89 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 89 G C 1.540 176.402 174.900 -0.065 0.000 1.143 89 G CA 0.871 45.926 45.100 -0.074 0.000 0.784 89 G HN 0.422 nan 8.290 nan 0.000 0.541 90 L N -0.402 120.775 121.223 -0.076 0.000 2.093 90 L HA 0.012 4.353 4.340 0.000 0.000 0.208 90 L C 3.136 179.978 176.870 -0.046 0.000 1.085 90 L CA 0.828 55.629 54.840 -0.066 0.000 0.755 90 L CB -0.216 41.789 42.059 -0.089 0.000 0.904 90 L HN 0.129 nan 8.230 nan 0.000 0.435 91 R N -0.382 120.093 120.500 -0.041 0.000 2.090 91 R HA -0.068 4.272 4.340 0.000 0.000 0.228 91 R C 2.349 178.636 176.300 -0.021 0.000 1.110 91 R CA 1.155 57.242 56.100 -0.022 0.000 0.973 91 R CB -0.349 29.944 30.300 -0.013 0.000 0.869 91 R HN 0.318 nan 8.270 nan 0.000 0.440 92 A N 0.664 123.468 122.820 -0.027 0.000 2.014 92 A HA -0.117 4.203 4.320 0.000 0.000 0.218 92 A C 1.929 179.499 177.584 -0.022 0.000 1.163 92 A CA 0.838 52.861 52.037 -0.024 0.000 0.652 92 A CB -0.128 18.854 19.000 -0.029 0.000 0.808 92 A HN 0.190 nan 8.150 nan 0.000 0.449 93 Q N -0.391 119.394 119.800 -0.025 0.000 2.167 93 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 93 Q C 1.228 177.219 176.000 -0.015 0.000 0.970 93 Q CA 0.994 56.785 55.803 -0.021 0.000 0.855 93 Q CB -0.088 28.635 28.738 -0.024 0.000 0.911 93 Q HN 0.603 nan 8.270 nan 0.000 0.438 94 E N -0.570 119.622 120.200 -0.014 0.000 2.489 94 E HA 0.057 4.407 4.350 0.000 0.000 0.193 94 E C 0.960 177.556 176.600 -0.007 0.000 1.057 94 E CA 0.200 56.594 56.400 -0.009 0.000 0.866 94 E CB 0.446 30.142 29.700 -0.007 0.000 0.916 94 E HN 0.219 nan 8.360 nan 0.000 0.500 95 A N -0.611 122.203 122.820 -0.009 0.000 2.303 95 A HA 0.404 4.725 4.320 0.000 0.000 0.217 95 A C 1.585 179.165 177.584 -0.008 0.000 1.205 95 A CA 0.863 52.896 52.037 -0.008 0.000 0.875 95 A CB 0.333 19.327 19.000 -0.010 0.000 0.910 95 A HN 0.225 nan 8.150 nan 0.000 0.501 96 G N -1.396 107.400 108.800 -0.008 0.000 2.195 96 G HA2 -0.198 3.763 3.960 0.000 0.000 0.224 96 G HA3 -0.198 3.763 3.960 0.000 0.000 0.224 96 G C 0.202 175.097 174.900 -0.008 0.000 0.990 96 G CA -0.042 45.054 45.100 -0.007 0.000 0.639 96 G HN 0.788 nan 8.290 nan 0.000 0.514 97 V N 1.831 121.739 119.914 -0.010 0.000 2.450 97 V HA 0.255 4.375 4.120 0.000 0.000 0.281 97 V C 1.391 177.478 176.094 -0.011 0.000 1.019 97 V CA 0.676 62.969 62.300 -0.011 0.000 1.062 97 V CB 1.359 33.174 31.823 -0.015 0.000 0.979 97 V HN 0.335 nan 8.190 nan 0.000 0.477 98 E N 3.315 123.510 120.200 -0.008 0.000 2.201 98 E HA 0.081 4.431 4.350 0.000 0.000 0.193 98 E C 0.647 177.243 176.600 -0.006 0.000 0.957 98 E CA 0.493 56.889 56.400 -0.007 0.000 0.858 98 E CB 0.714 30.412 29.700 -0.003 0.000 0.816 98 E HN 0.966 nan 8.360 nan 0.000 0.475 99 E N -0.770 119.427 120.200 -0.004 0.000 2.393 99 E HA 0.760 5.110 4.350 0.000 0.000 0.273 99 E C -1.058 175.541 176.600 -0.002 0.000 0.918 99 E CA -1.086 55.313 56.400 -0.001 0.000 0.773 99 E CB 2.486 32.190 29.700 0.005 0.000 1.275 99 E HN -0.011 nan 8.360 nan 0.000 0.451 100 A N 0.901 123.722 122.820 0.001 0.000 2.581 100 A HA 0.666 4.986 4.320 0.000 0.000 0.290 100 A C -1.194 176.396 177.584 0.010 0.000 1.119 100 A CA -0.669 51.368 52.037 -0.000 0.000 0.670 100 A CB 1.309 20.303 19.000 -0.010 0.000 1.280 100 A HN 0.403 nan 8.150 nan 0.000 0.425 101 V N -0.464 119.455 119.914 0.009 0.000 3.166 101 V HA 0.754 4.874 4.120 0.000 0.000 0.317 101 V C -0.645 175.457 176.094 0.014 0.000 1.136 101 V CA -0.740 61.572 62.300 0.020 0.000 1.035 101 V CB 1.672 33.506 31.823 0.018 0.000 1.110 101 V HN 0.991 nan 8.190 nan 0.000 0.450 102 L N 1.692 122.930 121.223 0.025 0.000 2.307 102 L HA 0.734 5.074 4.340 0.000 0.000 0.284 102 L C -0.981 175.885 176.870 -0.006 0.000 1.023 102 L CA 0.251 55.098 54.840 0.012 0.000 0.810 102 L CB 1.359 43.441 42.059 0.038 0.000 1.231 102 L HN 0.776 nan 8.230 nan 0.000 0.423 103 D N 4.095 124.478 120.400 -0.028 0.000 2.492 103 D HA 0.337 4.977 4.640 0.000 0.000 0.248 103 D C 0.493 176.754 176.300 -0.064 0.000 1.101 103 D CA -0.307 53.669 54.000 -0.040 0.000 0.840 103 D CB 1.257 42.034 40.800 -0.039 0.000 1.209 103 D HN 0.584 nan 8.370 nan 0.000 0.524 104 I N 0.808 121.331 120.570 -0.079 0.000 4.181 104 I HA 0.446 4.616 4.170 0.000 0.000 0.331 104 I C 1.358 177.426 176.117 -0.082 0.000 1.312 104 I CA -0.041 61.196 61.300 -0.106 0.000 1.146 104 I CB 0.159 38.059 38.000 -0.167 0.000 1.074 104 I HN 0.511 nan 8.210 nan 0.000 0.402 105 G N 3.403 112.162 108.800 -0.068 0.000 2.677 105 G HA2 -0.355 3.605 3.960 0.000 0.000 0.321 105 G HA3 -0.355 3.605 3.960 0.000 0.000 0.321 105 G C 0.582 175.450 174.900 -0.054 0.000 1.181 105 G CA 0.739 45.801 45.100 -0.064 0.000 0.965 105 G HN 0.357 nan 8.290 nan 0.000 0.548 106 L N 1.785 122.978 121.223 -0.051 0.000 2.611 106 L HA 0.255 4.595 4.340 0.000 0.000 0.229 106 L C 0.806 177.654 176.870 -0.038 0.000 1.137 106 L CA -0.072 54.746 54.840 -0.038 0.000 0.901 106 L CB -0.340 41.700 42.059 -0.031 0.000 1.098 106 L HN 0.312 nan 8.230 nan 0.000 0.456 107 N N -0.496 118.171 118.700 -0.055 0.000 2.499 107 N HA 0.153 4.893 4.740 0.000 0.000 0.281 107 N C -0.206 175.259 175.510 -0.075 0.000 1.098 107 N CA -0.222 52.789 53.050 -0.065 0.000 0.979 107 N CB 1.063 39.497 38.487 -0.089 0.000 1.121 107 N HN -0.053 nan 8.380 nan 0.000 0.466 108 S N 2.254 117.922 115.700 -0.054 0.000 2.549 108 S HA 0.147 4.617 4.470 0.000 0.000 0.279 108 S C -2.089 172.480 174.600 -0.052 0.000 1.321 108 S CA -0.786 57.393 58.200 -0.035 0.000 1.054 108 S CB 0.618 63.815 63.200 -0.005 0.000 0.899 108 S HN 0.427 nan 8.310 nan 0.000 0.497 109 P HA 0.187 nan 4.420 nan 0.000 0.226 109 P C -0.785 176.671 177.300 0.259 0.000 1.783 109 P CA -0.150 63.013 63.100 0.104 0.000 0.980 109 P CB -0.509 31.284 31.700 0.155 0.000 1.967 110 T N 2.157 116.839 114.554 0.214 0.000 2.806 110 T HA 0.302 4.652 4.350 0.000 0.000 0.290 110 T C -2.367 172.522 174.700 0.315 0.000 0.966 110 T CA -1.868 60.352 62.100 0.200 0.000 1.060 110 T CB 0.379 69.309 68.868 0.102 0.000 0.927 110 T HN 0.001 nan 8.240 nan 0.000 0.485 111 P HA 0.224 nan 4.420 nan 0.000 0.263 111 P C 0.878 178.230 177.300 0.086 0.000 1.195 111 P CA 0.792 63.932 63.100 0.066 0.000 0.762 111 P CB 0.169 31.865 31.700 -0.008 0.000 0.799 112 G N 1.881 110.737 108.800 0.092 0.000 2.225 112 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 112 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 112 G C 0.346 175.325 174.900 0.132 0.000 1.060 112 G CA -0.149 45.003 45.100 0.085 0.000 0.833 112 G HN 0.515 nan 8.290 nan 0.000 0.498 113 S N -1.187 114.667 115.700 0.256 0.000 2.713 113 S HA 0.492 4.962 4.470 0.000 0.000 0.277 113 S C 1.592 176.273 174.600 0.136 0.000 1.168 113 S CA -0.294 58.001 58.200 0.158 0.000 0.994 113 S CB 1.298 64.565 63.200 0.111 0.000 1.054 113 S HN 0.347 nan 8.310 nan 0.000 0.555 114 K N 0.736 121.183 120.400 0.078 0.000 2.148 114 K HA -0.084 4.236 4.320 0.000 0.000 0.204 114 K C 1.921 178.551 176.600 0.050 0.000 1.050 114 K CA 1.278 57.614 56.287 0.082 0.000 0.942 114 K CB -0.448 32.095 32.500 0.071 0.000 0.724 114 K HN 0.531 nan 8.250 nan 0.000 0.446 115 V N -1.946 117.943 119.914 -0.041 0.000 2.453 115 V HA -0.125 3.996 4.120 0.000 0.000 0.247 115 V C 1.754 177.796 176.094 -0.087 0.000 1.048 115 V CA 1.306 63.527 62.300 -0.132 0.000 1.049 115 V CB -0.836 30.809 31.823 -0.297 0.000 0.672 115 V HN 0.130 nan 8.190 nan 0.000 0.457 116 F N 0.690 120.659 119.950 0.032 0.000 2.811 116 F HA 0.404 4.931 4.527 0.000 0.000 0.301 116 F C 2.370 178.201 175.800 0.051 0.000 1.151 116 F CA 0.441 58.460 58.000 0.032 0.000 1.412 116 F CB 0.044 39.060 39.000 0.027 0.000 1.113 116 F HN 0.258 nan 8.300 nan 0.000 0.579 117 A N -0.026 122.934 122.820 0.234 0.000 2.014 117 A HA 0.089 4.409 4.320 0.000 0.000 0.210 117 A C 1.970 179.655 177.584 0.169 0.000 1.188 117 A CA 0.405 52.587 52.037 0.242 0.000 0.731 117 A CB -0.427 18.720 19.000 0.244 0.000 0.858 117 A HN 0.320 nan 8.150 nan 0.000 0.464 118 I N -0.451 120.173 120.570 0.090 0.000 2.286 118 I HA -0.243 3.927 4.170 0.000 0.000 0.245 118 I C 2.731 178.833 176.117 -0.025 0.000 1.104 118 I CA 1.430 62.735 61.300 0.009 0.000 1.397 118 I CB -0.208 37.790 38.000 -0.003 0.000 1.072 118 I HN 0.471 nan 8.210 nan 0.000 0.417 119 Q N 1.009 120.827 119.800 0.030 0.000 2.084 119 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 119 Q C 2.160 178.144 176.000 -0.027 0.000 0.978 119 Q CA 1.798 57.618 55.803 0.029 0.000 0.844 119 Q CB -0.014 28.811 28.738 0.146 0.000 0.898 119 Q HN 0.480 nan 8.270 nan 0.000 0.426 120 E N -0.967 119.245 120.200 0.019 0.000 2.077 120 E HA -0.163 4.187 4.350 0.000 0.000 0.193 120 E C 1.818 178.336 176.600 -0.137 0.000 0.989 120 E CA 1.086 57.481 56.400 -0.008 0.000 0.800 120 E CB -0.233 29.553 29.700 0.144 0.000 0.746 120 E HN 0.509 nan 8.360 nan 0.000 0.452 121 G N 0.629 109.234 108.800 -0.326 0.000 2.418 121 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 121 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 121 G C 1.634 176.282 174.900 -0.419 0.000 1.158 121 G CA 0.858 45.485 45.100 -0.788 0.000 0.771 121 G HN 0.399 nan 8.290 nan 0.000 0.545 122 A N 0.478 123.152 122.820 -0.243 0.000 1.969 122 A HA 0.138 4.458 4.320 0.000 0.000 0.218 122 A C 2.361 179.862 177.584 -0.139 0.000 1.169 122 A CA 1.039 52.979 52.037 -0.163 0.000 0.635 122 A CB -0.270 18.664 19.000 -0.110 0.000 0.810 122 A HN 0.388 nan 8.150 nan 0.000 0.445 123 I N -0.351 120.126 120.570 -0.155 0.000 2.353 123 I HA -0.185 3.986 4.170 0.000 0.000 0.248 123 I C 1.549 177.598 176.117 -0.114 0.000 1.119 123 I CA 1.238 62.445 61.300 -0.156 0.000 1.417 123 I CB -0.316 37.520 38.000 -0.272 0.000 1.078 123 I HN 0.262 nan 8.210 nan 0.000 0.421 124 D N 1.106 121.441 120.400 -0.109 0.000 2.350 124 D HA -0.055 4.585 4.640 0.000 0.000 0.216 124 D C 1.955 178.231 176.300 -0.039 0.000 0.968 124 D CA 0.998 54.978 54.000 -0.034 0.000 0.894 124 D CB 0.256 41.089 40.800 0.054 0.000 0.909 124 D HN 0.347 nan 8.370 nan 0.000 0.520 125 A N -0.128 122.640 122.820 -0.086 0.000 2.251 125 A HA 0.364 4.684 4.320 0.000 0.000 0.209 125 A C 1.744 179.298 177.584 -0.050 0.000 1.187 125 A CA 1.074 53.066 52.037 -0.076 0.000 0.823 125 A CB 0.193 19.131 19.000 -0.105 0.000 0.846 125 A HN 0.260 nan 8.150 nan 0.000 0.486 126 G N -2.136 106.638 108.800 -0.043 0.000 2.211 126 G HA2 -0.126 3.834 3.960 0.000 0.000 0.201 126 G HA3 -0.126 3.834 3.960 0.000 0.000 0.201 126 G C -0.080 174.802 174.900 -0.030 0.000 0.997 126 G CA 0.032 45.115 45.100 -0.029 0.000 0.652 126 G HN 0.346 nan 8.290 nan 0.000 0.500 127 L N 1.516 122.713 121.223 -0.043 0.000 2.418 127 L HA 0.615 4.956 4.340 0.000 0.000 0.265 127 L C -0.279 176.572 176.870 -0.032 0.000 1.143 127 L CA -0.140 54.678 54.840 -0.037 0.000 0.809 127 L CB 1.114 43.146 42.059 -0.045 0.000 1.124 127 L HN 0.137 nan 8.230 nan 0.000 0.456 128 D N 3.427 123.820 120.400 -0.013 0.000 2.485 128 D HA 0.439 5.079 4.640 0.000 0.000 0.229 128 D C -0.623 175.690 176.300 0.022 0.000 1.101 128 D CA 0.181 54.187 54.000 0.009 0.000 0.906 128 D CB 0.372 41.183 40.800 0.018 0.000 1.019 128 D HN 0.227 nan 8.370 nan 0.000 0.516 129 I N 2.610 123.197 120.570 0.028 0.000 2.474 129 I HA 0.352 4.522 4.170 0.000 0.000 0.294 129 I C -2.204 174.015 176.117 0.171 0.000 1.005 129 I CA -2.441 58.893 61.300 0.056 0.000 1.113 129 I CB 2.056 40.064 38.000 0.013 0.000 1.289 129 I HN 0.010 nan 8.210 nan 0.000 0.436 130 P HA 0.146 nan 4.420 nan 0.000 0.276 130 P C -1.005 176.412 177.300 0.195 0.000 1.264 130 P CA 0.233 63.421 63.100 0.147 0.000 0.769 130 P CB 0.245 31.985 31.700 0.067 0.000 0.840 131 H N 1.750 120.824 119.070 0.006 0.000 3.690 131 H HA 0.606 5.162 4.556 0.000 0.000 0.330 131 H C -0.925 174.378 175.328 -0.042 0.000 1.693 131 H CA -1.074 54.972 56.048 -0.003 0.000 1.349 131 H CB 0.939 30.696 29.762 -0.009 0.000 1.539 131 H HN 0.111 nan 8.280 nan 0.000 0.757 132 N N 0.039 118.674 118.700 -0.109 0.000 2.875 132 N HA 0.093 4.833 4.740 0.000 0.000 0.253 132 N C -0.275 175.168 175.510 -0.110 0.000 1.296 132 N CA -0.257 52.685 53.050 -0.181 0.000 0.816 132 N CB 0.825 39.220 38.487 -0.154 0.000 1.504 132 N HN 0.508 nan 8.380 nan 0.000 0.582 133 D N 0.807 121.169 120.400 -0.062 0.000 2.220 133 D HA -0.230 4.410 4.640 0.000 0.000 0.198 133 D C 0.431 176.684 176.300 -0.078 0.000 1.001 133 D CA 1.787 55.781 54.000 -0.009 0.000 0.875 133 D CB 0.265 41.060 40.800 -0.008 0.000 0.921 133 D HN 0.773 nan 8.370 nan 0.000 0.454 134 D N -0.430 119.908 120.400 -0.103 0.000 2.348 134 D HA -0.052 4.589 4.640 0.000 0.000 0.211 134 D C 1.721 177.936 176.300 -0.142 0.000 0.998 134 D CA -0.012 53.924 54.000 -0.106 0.000 0.873 134 D CB 0.021 40.769 40.800 -0.086 0.000 0.925 134 D HN 0.028 nan 8.370 nan 0.000 0.524 135 V N 0.225 120.009 119.914 -0.215 0.000 3.052 135 V HA 0.133 4.253 4.120 0.000 0.000 0.254 135 V C 0.806 176.676 176.094 -0.374 0.000 1.100 135 V CA 0.318 62.415 62.300 -0.338 0.000 1.112 135 V CB -0.240 31.264 31.823 -0.532 0.000 0.738 135 V HN 0.191 nan 8.190 nan 0.000 0.469 136 L N 0.562 121.626 121.223 -0.264 0.000 2.466 136 L HA 0.469 4.809 4.340 0.000 0.000 0.257 136 L C 0.679 177.504 176.870 -0.076 0.000 1.189 136 L CA 0.125 54.880 54.840 -0.140 0.000 0.813 136 L CB 0.256 42.269 42.059 -0.078 0.000 1.118 136 L HN 0.171 nan 8.230 nan 0.000 0.471 137 A N 0.967 123.779 122.820 -0.013 0.000 2.371 137 A HA 0.230 4.550 4.320 0.000 0.000 0.257 137 A C -0.266 177.301 177.584 -0.027 0.000 1.089 137 A CA -0.716 51.312 52.037 -0.015 0.000 0.794 137 A CB 0.063 19.069 19.000 0.010 0.000 1.029 137 A HN 0.795 nan 8.150 nan 0.000 0.488 138 D N 0.814 121.200 120.400 -0.023 0.000 2.372 138 D HA -0.099 4.542 4.640 0.000 0.000 0.243 138 D C 0.700 177.055 176.300 0.093 0.000 1.121 138 D CA -0.451 53.550 54.000 0.001 0.000 0.898 138 D CB 0.470 41.277 40.800 0.012 0.000 1.202 138 D HN 0.775 nan 8.370 nan 0.000 0.428 139 W N 0.216 121.489 121.300 -0.045 0.000 2.279 139 W HA -0.272 4.388 4.660 0.000 0.000 0.298 139 W C 2.275 178.713 176.519 -0.134 0.000 1.228 139 W CA 0.403 57.706 57.345 -0.071 0.000 1.230 139 W CB 0.147 29.589 29.460 -0.030 0.000 1.138 139 W HN 0.424 nan 8.180 nan 0.000 0.532 140 Q N -0.633 119.252 119.800 0.143 0.000 2.096 140 Q HA -0.103 4.237 4.340 0.000 0.000 0.197 140 Q C 2.058 178.050 176.000 -0.014 0.000 0.964 140 Q CA 1.147 56.963 55.803 0.022 0.000 0.838 140 Q CB -0.671 28.087 28.738 0.033 0.000 0.906 140 Q HN 0.388 nan 8.270 nan 0.000 0.444 141 R N 0.247 120.729 120.500 -0.030 0.000 2.235 141 R HA -0.027 4.313 4.340 0.000 0.000 0.213 141 R C 1.401 177.647 176.300 -0.089 0.000 1.059 141 R CA 1.107 57.132 56.100 -0.124 0.000 0.997 141 R CB 0.293 30.446 30.300 -0.245 0.000 0.884 141 R HN 0.170 nan 8.270 nan 0.000 0.462 142 T N -0.326 114.179 114.554 -0.081 0.000 2.978 142 T HA 0.004 4.354 4.350 0.000 0.000 0.262 142 T C 1.690 176.013 174.700 -0.628 0.000 1.063 142 T CA 0.517 62.536 62.100 -0.135 0.000 1.140 142 T CB -0.010 68.872 68.868 0.024 0.000 0.886 142 T HN 0.238 nan 8.240 nan 0.000 0.470 143 R N 0.841 120.922 120.500 -0.699 0.000 2.062 143 R HA 0.082 4.423 4.340 0.000 0.000 0.229 143 R C 1.147 177.200 176.300 -0.412 0.000 1.128 143 R CA 1.253 56.744 56.100 -1.015 0.000 0.960 143 R CB -0.012 29.984 30.300 -0.506 0.000 0.855 143 R HN 0.494 nan 8.270 nan 0.000 0.432 144 G N -1.500 107.237 108.800 -0.103 0.000 2.330 144 G HA2 -0.089 3.871 3.960 0.000 0.000 0.125 144 G HA3 -0.089 3.871 3.960 0.000 0.000 0.125 144 G C 0.239 175.160 174.900 0.034 0.000 1.060 144 G CA 0.099 45.227 45.100 0.047 0.000 0.743 144 G HN 0.431 nan 8.290 nan 0.000 0.480 145 A N 0.406 123.294 122.820 0.113 0.000 2.016 145 A HA 0.185 4.505 4.320 0.000 0.000 0.217 145 A C 2.016 179.653 177.584 0.088 0.000 1.162 145 A CA 1.986 54.064 52.037 0.068 0.000 0.662 145 A CB -0.536 18.495 19.000 0.052 0.000 0.812 145 A HN 1.112 nan 8.150 nan 0.000 0.450 146 H N -0.871 118.188 119.070 -0.019 0.000 2.462 146 H HA 0.089 4.645 4.556 0.000 0.000 0.292 146 H C 1.784 177.110 175.328 -0.004 0.000 1.049 146 H CA 1.230 57.263 56.048 -0.025 0.000 1.334 146 H CB -0.663 29.074 29.762 -0.042 0.000 1.404 146 H HN 0.464 nan 8.280 nan 0.000 0.544 147 I N 0.666 120.945 120.570 -0.484 0.000 2.716 147 I HA 0.009 4.179 4.170 0.000 0.000 0.259 147 I C 2.340 178.395 176.117 -0.104 0.000 1.172 147 I CA 0.765 61.891 61.300 -0.291 0.000 1.478 147 I CB -0.238 37.562 38.000 -0.335 0.000 1.104 147 I HN 0.287 nan 8.210 nan 0.000 0.439 148 A N 0.104 122.874 122.820 -0.083 0.000 1.930 148 A HA -0.104 4.216 4.320 0.000 0.000 0.215 148 A C 1.918 179.495 177.584 -0.012 0.000 1.176 148 A CA 0.968 52.975 52.037 -0.050 0.000 0.632 148 A CB -0.377 18.601 19.000 -0.036 0.000 0.819 148 A HN 0.478 nan 8.150 nan 0.000 0.445 149 E N -1.916 118.295 120.200 0.020 0.000 2.463 149 E HA -0.004 4.346 4.350 0.000 0.000 0.191 149 E C 0.471 177.147 176.600 0.127 0.000 1.083 149 E CA 0.037 56.467 56.400 0.049 0.000 0.872 149 E CB 0.026 29.751 29.700 0.041 0.000 0.966 149 E HN 0.719 nan 8.360 nan 0.000 0.491 150 Y N -0.098 120.160 120.300 -0.069 0.000 2.526 150 Y HA 0.089 4.639 4.550 0.000 0.000 0.265 150 Y C 1.515 177.363 175.900 -0.087 0.000 1.092 150 Y CA 0.043 58.102 58.100 -0.069 0.000 1.277 150 Y CB 0.791 39.203 38.460 -0.080 0.000 1.228 150 Y HN -0.047 nan 8.280 nan 0.000 0.507 151 D N 0.075 120.451 120.400 -0.040 0.000 2.349 151 D HA -0.084 4.557 4.640 0.000 0.000 0.215 151 D C 1.283 177.526 176.300 -0.095 0.000 1.016 151 D CA 0.449 54.366 54.000 -0.139 0.000 0.870 151 D CB 0.471 41.167 40.800 -0.173 0.000 0.917 151 D HN 0.321 nan 8.370 nan 0.000 0.524 152 E N 0.330 120.503 120.200 -0.046 0.000 2.230 152 E HA -0.005 4.345 4.350 0.000 0.000 0.192 152 E C 0.394 176.974 176.600 -0.032 0.000 0.987 152 E CA 0.514 56.895 56.400 -0.033 0.000 0.841 152 E CB 0.107 29.802 29.700 -0.009 0.000 0.783 152 E HN 0.187 nan 8.360 nan 0.000 0.481 153 Q N 0.833 120.616 119.800 -0.029 0.000 2.844 153 Q HA 0.124 4.464 4.340 0.000 0.000 0.235 153 Q C -0.058 175.879 176.000 -0.104 0.000 1.336 153 Q CA -0.437 55.344 55.803 -0.037 0.000 1.026 153 Q CB 0.644 29.392 28.738 0.016 0.000 1.513 153 Q HN 0.193 nan 8.270 nan 0.000 0.577 154 L N 0.929 122.101 121.223 -0.086 0.000 2.350 154 L HA 0.022 4.362 4.340 0.000 0.000 0.209 154 L C 1.537 178.356 176.870 -0.086 0.000 1.215 154 L CA 1.667 56.448 54.840 -0.099 0.000 2.667 154 L CB -0.178 41.834 42.059 -0.078 0.000 2.466 154 L HN 0.765 nan 8.230 nan 0.000 1.095 155 E N -1.640 118.522 120.200 -0.062 0.000 4.666 155 E HA -0.262 4.088 4.350 0.000 0.000 0.159 155 E C -0.188 176.381 176.600 -0.051 0.000 1.083 155 E CA 1.506 57.877 56.400 -0.049 0.000 2.496 155 E CB -0.888 28.786 29.700 -0.044 0.000 1.689 155 E HN 0.640 nan 8.360 nan 0.000 0.531 156 E N 0.713 120.873 120.200 -0.067 0.000 2.272 156 E HA 0.433 4.783 4.350 0.000 0.000 0.269 156 E C -2.702 173.848 176.600 -0.084 0.000 0.877 156 E CA -1.959 54.403 56.400 -0.063 0.000 0.755 156 E CB 2.232 31.896 29.700 -0.059 0.000 1.192 156 E HN -0.010 nan 8.360 nan 0.000 0.422 157 P HA 0.001 nan 4.420 nan 0.000 0.272 157 P C 0.098 177.348 177.300 -0.084 0.000 1.223 157 P CA -0.286 62.770 63.100 -0.073 0.000 0.784 157 P CB 0.726 32.408 31.700 -0.030 0.000 0.923 158 L N 2.704 123.849 121.223 -0.130 0.000 2.034 158 L HA 0.087 4.427 4.340 0.000 0.000 0.203 158 L C 0.317 177.213 176.870 0.043 0.000 1.074 158 L CA 1.624 56.378 54.840 -0.144 0.000 0.748 158 L CB -0.747 41.120 42.059 -0.319 0.000 0.905 158 L HN 0.213 nan 8.230 nan 0.000 0.439 159 Y N -0.383 119.910 120.300 -0.012 0.000 2.309 159 Y HA 0.236 4.786 4.550 0.000 0.000 0.327 159 Y C 1.687 177.589 175.900 0.003 0.000 1.172 159 Y CA -0.312 57.793 58.100 0.009 0.000 1.280 159 Y CB 1.178 39.671 38.460 0.055 0.000 1.234 159 Y HN 0.065 nan 8.280 nan 0.000 0.512 160 S N 1.504 117.298 115.700 0.156 0.000 2.412 160 S HA 0.146 4.616 4.470 0.000 0.000 0.223 160 S C 0.971 175.606 174.600 0.058 0.000 1.048 160 S CA 0.462 58.706 58.200 0.075 0.000 0.954 160 S CB -0.455 62.768 63.200 0.038 0.000 0.840 160 S HN 0.910 nan 8.310 nan 0.000 0.503 161 G N 1.584 110.400 108.800 0.027 0.000 2.398 161 G HA2 0.167 4.128 3.960 0.000 0.000 0.246 161 G HA3 0.167 4.128 3.960 0.000 0.000 0.246 161 G C -0.664 174.279 174.900 0.071 0.000 1.289 161 G CA -0.332 44.773 45.100 0.009 0.000 0.869 161 G HN 0.376 nan 8.290 nan 0.000 0.543 162 D N 1.759 122.199 120.400 0.067 0.000 2.429 162 D HA 0.018 4.658 4.640 0.000 0.000 0.253 162 D C 0.055 176.455 176.300 0.166 0.000 1.294 162 D CA 0.213 54.269 54.000 0.094 0.000 1.063 162 D CB 0.275 41.108 40.800 0.054 0.000 1.096 162 D HN 0.239 nan 8.370 nan 0.000 0.516 163 F N 2.602 122.554 119.950 0.005 0.000 2.515 163 F HA 0.097 4.624 4.527 0.000 0.000 0.267 163 F C -0.196 175.622 175.800 0.029 0.000 0.923 163 F CA 0.197 58.197 58.000 0.000 0.000 1.107 163 F CB 0.371 39.359 39.000 -0.019 0.000 1.175 163 F HN 0.215 nan 8.300 nan 0.000 0.742 164 D N -0.662 119.651 120.400 -0.145 0.000 2.665 164 D HA 0.475 5.115 4.640 0.000 0.000 0.287 164 D C 0.107 176.345 176.300 -0.103 0.000 1.266 164 D CA -0.028 53.822 54.000 -0.250 0.000 0.830 164 D CB 0.829 41.311 40.800 -0.529 0.000 1.356 164 D HN 0.291 nan 8.370 nan 0.000 0.437 165 A N 0.282 123.033 122.820 -0.115 0.000 1.865 165 A HA 0.472 4.792 4.320 0.000 0.000 0.216 165 A C 1.858 179.377 177.584 -0.109 0.000 1.315 165 A CA 1.505 53.490 52.037 -0.087 0.000 0.605 165 A CB -1.239 17.716 19.000 -0.075 0.000 0.984 165 A HN 0.877 nan 8.150 nan 0.000 0.470 166 A N -0.597 122.157 122.820 -0.111 0.000 2.259 166 A HA 0.370 4.691 4.320 0.000 0.000 0.208 166 A C -0.335 177.175 177.584 -0.123 0.000 1.201 166 A CA 0.473 52.445 52.037 -0.109 0.000 0.824 166 A CB -0.588 18.362 19.000 -0.083 0.000 0.838 166 A HN 0.558 nan 8.150 nan 0.000 0.485 167 D N -1.539 118.772 120.400 -0.148 0.000 10.532 167 D HA -0.139 4.501 4.640 0.000 0.000 0.323 167 D C -0.754 175.496 176.300 -0.083 0.000 3.008 167 D CA 1.038 54.963 54.000 -0.126 0.000 2.668 167 D CB -0.453 40.255 40.800 -0.154 0.000 1.147 167 D HN 0.325 nan 8.370 nan 0.000 0.894 168 L N 3.716 124.902 121.223 -0.061 0.000 2.283 168 L HA 0.307 4.647 4.340 0.000 0.000 0.281 168 L C -1.446 175.490 176.870 0.110 0.000 1.033 168 L CA -1.540 53.296 54.840 -0.007 0.000 0.848 168 L CB 1.353 43.376 42.059 -0.061 0.000 1.226 168 L HN 0.161 nan 8.230 nan 0.000 0.429 169 P HA 0.048 nan 4.420 nan 0.000 0.253 169 P C 0.670 178.080 177.300 0.184 0.000 1.260 169 P CA 0.242 63.422 63.100 0.133 0.000 0.800 169 P CB 0.437 32.163 31.700 0.043 0.000 1.162 170 E N -1.848 118.440 120.200 0.147 0.000 2.427 170 E HA -0.115 4.235 4.350 0.000 0.000 0.196 170 E C 1.505 178.223 176.600 0.197 0.000 1.028 170 E CA 0.578 57.056 56.400 0.129 0.000 0.864 170 E CB -0.629 29.095 29.700 0.040 0.000 0.813 170 E HN 0.448 nan 8.360 nan 0.000 0.514 171 H N -1.522 117.669 119.070 0.202 0.000 2.491 171 H HA -0.063 4.493 4.556 0.000 0.000 0.290 171 H C 1.484 177.082 175.328 0.450 0.000 1.050 171 H CA 0.791 56.996 56.048 0.262 0.000 1.309 171 H CB 0.127 29.987 29.762 0.163 0.000 1.392 171 H HN 0.214 nan 8.280 nan 0.000 0.554 172 F N 1.146 121.351 119.950 0.424 0.000 2.098 172 F HA -0.128 4.399 4.527 0.000 0.000 0.294 172 F C 1.546 177.443 175.800 0.162 0.000 1.107 172 F CA 1.795 59.994 58.000 0.331 0.000 1.234 172 F CB -0.122 38.998 39.000 0.200 0.000 1.002 172 F HN 0.135 nan 8.300 nan 0.000 0.472 173 D N 0.088 120.636 120.400 0.246 0.000 2.144 173 D HA -0.168 4.473 4.640 0.000 0.000 0.199 173 D C 1.934 178.238 176.300 0.007 0.000 0.984 173 D CA 1.571 55.599 54.000 0.047 0.000 0.834 173 D CB -0.322 40.516 40.800 0.064 0.000 0.955 173 D HN 0.458 nan 8.370 nan 0.000 0.465 174 E N -0.573 119.672 120.200 0.074 0.000 2.347 174 E HA -0.078 4.272 4.350 0.000 0.000 0.196 174 E C 1.453 178.103 176.600 0.083 0.000 1.008 174 E CA 0.199 56.630 56.400 0.052 0.000 0.852 174 E CB 0.183 29.882 29.700 -0.000 0.000 0.783 174 E HN 0.173 nan 8.360 nan 0.000 0.505 175 L N 0.156 121.442 121.223 0.105 0.000 2.286 175 L HA 0.084 4.424 4.340 0.000 0.000 0.203 175 L C 2.158 178.985 176.870 -0.072 0.000 1.068 175 L CA 1.134 56.011 54.840 0.063 0.000 0.811 175 L CB -0.055 42.076 42.059 0.121 0.000 0.989 175 L HN -0.170 nan 8.230 nan 0.000 0.467 176 R N -0.498 119.906 120.500 -0.160 0.000 2.152 176 R HA -0.206 4.134 4.340 0.000 0.000 0.232 176 R C 2.037 178.284 176.300 -0.088 0.000 1.117 176 R CA 1.506 57.507 56.100 -0.166 0.000 0.981 176 R CB 0.045 30.172 30.300 -0.288 0.000 0.870 176 R HN 0.412 nan 8.270 nan 0.000 0.451 177 E N -0.477 119.683 120.200 -0.067 0.000 2.072 177 E HA -0.118 4.232 4.350 0.000 0.000 0.191 177 E C 1.375 177.959 176.600 -0.027 0.000 0.985 177 E CA 1.882 58.260 56.400 -0.036 0.000 0.801 177 E CB 0.166 29.852 29.700 -0.024 0.000 0.750 177 E HN 0.465 nan 8.360 nan 0.000 0.452 178 T N -1.944 112.594 114.554 -0.026 0.000 3.107 178 T HA 0.151 4.501 4.350 0.000 0.000 0.249 178 T C 1.554 176.217 174.700 -0.061 0.000 1.096 178 T CA -0.015 62.072 62.100 -0.021 0.000 1.012 178 T CB 0.106 68.982 68.868 0.013 0.000 0.977 178 T HN 0.072 nan 8.240 nan 0.000 0.527 179 L N -0.571 120.596 121.223 -0.093 0.000 2.463 179 L HA 0.399 4.739 4.340 0.000 0.000 0.219 179 L C 1.817 178.633 176.870 -0.091 0.000 1.088 179 L CA 0.132 54.887 54.840 -0.141 0.000 0.849 179 L CB 0.012 41.960 42.059 -0.184 0.000 1.012 179 L HN 0.230 nan 8.230 nan 0.000 0.468 180 L N -0.394 120.796 121.223 -0.055 0.000 2.554 180 L HA 0.047 4.387 4.340 0.000 0.000 0.226 180 L C 0.470 177.326 176.870 -0.023 0.000 1.137 180 L CA 0.640 55.462 54.840 -0.029 0.000 0.863 180 L CB -0.185 41.868 42.059 -0.010 0.000 0.985 180 L HN 0.080 nan 8.230 nan 0.000 0.451 181 D N -1.603 118.781 120.400 -0.027 0.000 2.256 181 D HA 0.240 4.880 4.640 0.000 0.000 0.250 181 D C 1.340 177.630 176.300 -0.017 0.000 1.093 181 D CA 0.343 54.334 54.000 -0.015 0.000 0.882 181 D CB 1.664 42.458 40.800 -0.009 0.000 1.185 181 D HN 0.068 nan 8.370 nan 0.000 0.437 182 G N 2.532 111.327 108.800 -0.008 0.000 2.712 182 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 182 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 182 G C 0.966 175.867 174.900 0.002 0.000 1.142 182 G CA 0.032 45.128 45.100 -0.006 0.000 0.789 182 G HN 0.505 nan 8.290 nan 0.000 0.535 183 D N 0.352 120.756 120.400 0.007 0.000 2.149 183 D HA -0.048 4.592 4.640 0.000 0.000 0.201 183 D C 1.437 177.754 176.300 0.029 0.000 0.972 183 D CA -0.068 53.942 54.000 0.017 0.000 0.835 183 D CB 0.199 41.011 40.800 0.019 0.000 0.966 183 D HN 0.299 nan 8.370 nan 0.000 0.476 184 I N 2.114 122.702 120.570 0.029 0.000 2.989 184 I HA -0.200 3.970 4.170 0.000 0.000 0.311 184 I C 0.037 176.205 176.117 0.086 0.000 1.221 184 I CA 0.444 61.779 61.300 0.058 0.000 1.449 184 I CB 0.414 38.419 38.000 0.008 0.000 1.325 184 I HN -0.087 nan 8.210 nan 0.000 0.557 185 E N 8.048 128.333 120.200 0.142 0.000 1.944 185 E HA 0.171 4.521 4.350 0.000 0.000 0.272 185 E C -0.276 176.451 176.600 0.211 0.000 1.195 185 E CA -0.242 56.237 56.400 0.132 0.000 0.926 185 E CB 0.403 30.159 29.700 0.093 0.000 1.051 185 E HN 0.498 nan 8.360 nan 0.000 0.404 186 L N 0.000 121.309 121.223 0.143 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.930 54.840 0.150 0.000 0.813 186 L CB 0.000 42.096 42.059 0.061 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502