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 3cc4_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 0.000 177.372 177.584 -0.354 0.000 1.274 1 A CA 0.000 51.777 52.037 -0.433 0.000 0.836 1 A CB 0.000 18.535 19.000 -0.775 0.000 0.831 2 T N 0.290 114.561 114.554 -0.471 0.000 2.857 2 T HA 0.429 4.779 4.350 0.000 0.000 0.266 2 T C 1.024 175.690 174.700 -0.056 0.000 1.048 2 T CA 1.684 63.669 62.100 -0.193 0.000 1.139 2 T CB -0.081 68.722 68.868 -0.109 0.000 0.874 2 T HN 1.468 nan 8.240 nan 0.000 0.455 3 G N 0.342 109.146 108.800 0.008 0.000 2.561 3 G HA2 0.456 4.416 3.960 0.000 0.000 0.310 3 G HA3 0.456 4.416 3.960 0.000 0.000 0.310 3 G C -2.370 172.573 174.900 0.072 0.000 1.292 3 G CA -0.782 44.341 45.100 0.039 0.000 0.811 3 G HN -0.143 nan 8.290 nan 0.000 0.482 4 P HA 0.109 nan 4.420 nan 0.000 0.222 4 P C 1.630 178.968 177.300 0.063 0.000 1.153 4 P CA 0.633 63.764 63.100 0.051 0.000 0.798 4 P CB 0.247 31.966 31.700 0.031 0.000 0.796 5 R N -2.340 118.203 120.500 0.071 0.000 2.240 5 R HA 0.040 4.380 4.340 0.000 0.000 0.203 5 R C 0.548 176.887 176.300 0.065 0.000 1.011 5 R CA -0.156 55.977 56.100 0.055 0.000 1.007 5 R CB -0.449 29.875 30.300 0.041 0.000 0.911 5 R HN 0.229 nan 8.270 nan 0.000 0.468 6 Y N 2.478 122.776 120.300 -0.003 0.000 2.712 6 Y HA -0.108 4.442 4.550 0.000 0.000 0.333 6 Y C 0.211 176.108 175.900 -0.004 0.000 1.225 6 Y CA 0.113 58.212 58.100 -0.002 0.000 1.499 6 Y CB 0.393 38.852 38.460 -0.001 0.000 1.288 6 Y HN -0.271 nan 8.280 nan 0.000 0.575 7 K N 5.114 125.196 120.400 -0.531 0.000 2.316 7 K HA 0.456 4.776 4.320 0.000 0.000 0.267 7 K C -1.951 174.442 176.600 -0.345 0.000 1.025 7 K CA -0.493 55.602 56.287 -0.319 0.000 0.896 7 K CB 0.534 32.878 32.500 -0.260 0.000 1.124 7 K HN 0.427 nan 8.250 nan 0.000 0.451 8 V N 7.276 127.170 119.914 -0.033 0.000 2.432 8 V HA 0.334 4.454 4.120 0.000 0.000 0.275 8 V C -1.820 174.279 176.094 0.008 0.000 1.043 8 V CA -1.712 60.640 62.300 0.087 0.000 0.925 8 V CB 0.874 32.791 31.823 0.156 0.000 0.985 8 V HN 0.827 nan 8.190 nan 0.000 0.466 9 P HA 0.135 nan 4.420 nan 0.000 0.271 9 P C 0.090 177.387 177.300 -0.005 0.000 1.238 9 P CA -0.242 62.855 63.100 -0.006 0.000 0.794 9 P CB 0.377 32.091 31.700 0.024 0.000 0.959 10 M N 0.935 120.511 119.600 -0.041 0.000 2.248 10 M HA 0.039 4.519 4.480 0.000 0.000 0.337 10 M C 1.974 178.305 176.300 0.053 0.000 1.121 10 M CA 0.382 55.652 55.300 -0.050 0.000 1.155 10 M CB 0.251 32.711 32.600 -0.234 0.000 1.514 10 M HN 0.365 nan 8.290 nan 0.000 0.452 11 R N 1.631 122.169 120.500 0.064 0.000 2.113 11 R HA -0.171 4.169 4.340 0.000 0.000 0.244 11 R C 1.526 177.895 176.300 0.115 0.000 1.142 11 R CA 1.936 58.084 56.100 0.081 0.000 0.953 11 R CB 0.007 30.346 30.300 0.064 0.000 0.860 11 R HN 0.601 nan 8.270 nan 0.000 0.438 12 R N -0.493 120.122 120.500 0.191 0.000 2.323 12 R HA -0.052 4.288 4.340 0.000 0.000 0.198 12 R C 1.866 178.283 176.300 0.195 0.000 0.988 12 R CA 0.444 56.647 56.100 0.172 0.000 1.041 12 R CB 0.066 30.439 30.300 0.122 0.000 0.926 12 R HN 0.047 nan 8.270 nan 0.000 0.476 13 R N 0.689 121.335 120.500 0.243 0.000 2.167 13 R HA 0.125 4.465 4.340 0.000 0.000 0.201 13 R C 1.855 178.220 176.300 0.110 0.000 1.024 13 R CA 0.805 57.023 56.100 0.196 0.000 1.053 13 R CB -0.024 30.400 30.300 0.207 0.000 0.987 13 R HN -0.080 nan 8.270 nan 0.000 0.493 14 R N 0.480 121.037 120.500 0.094 0.000 2.081 14 R HA -0.040 4.300 4.340 0.000 0.000 0.235 14 R C 1.401 177.736 176.300 0.058 0.000 1.131 14 R CA 1.862 58.004 56.100 0.070 0.000 0.960 14 R CB -0.023 30.316 30.300 0.065 0.000 0.856 14 R HN 0.333 nan 8.270 nan 0.000 0.436 15 E N -0.417 119.819 120.200 0.059 0.000 2.482 15 E HA 0.012 4.363 4.350 0.000 0.000 0.196 15 E C 0.292 176.914 176.600 0.036 0.000 1.047 15 E CA 0.422 56.847 56.400 0.043 0.000 0.869 15 E CB 0.288 30.011 29.700 0.039 0.000 0.836 15 E HN 0.382 nan 8.360 nan 0.000 0.520 16 A N 1.276 124.123 122.820 0.045 0.000 2.739 16 A HA -0.295 4.025 4.320 0.000 0.000 0.296 16 A C 1.101 178.695 177.584 0.017 0.000 1.488 16 A CA 1.155 53.213 52.037 0.035 0.000 0.746 16 A CB -1.736 17.281 19.000 0.028 0.000 1.047 16 A HN 0.346 nan 8.150 nan 0.000 0.477 17 R N -1.239 119.267 120.500 0.009 0.000 2.257 17 R HA 0.116 4.456 4.340 0.000 0.000 0.195 17 R C -0.073 176.189 176.300 -0.063 0.000 0.921 17 R CA 1.117 57.205 56.100 -0.019 0.000 1.069 17 R CB 0.481 30.772 30.300 -0.015 0.000 1.115 17 R HN 0.524 nan 8.270 nan 0.000 0.571 18 T N 0.889 115.382 114.554 -0.103 0.000 2.812 18 T HA 0.120 4.470 4.350 0.000 0.000 0.282 18 T C -1.168 173.410 174.700 -0.203 0.000 0.990 18 T CA -0.670 61.282 62.100 -0.246 0.000 0.960 18 T CB 2.299 70.828 68.868 -0.564 0.000 0.948 18 T HN -0.111 nan 8.240 nan 0.000 0.438 19 D N 1.710 122.027 120.400 -0.139 0.000 2.441 19 D HA 0.179 4.819 4.640 0.000 0.000 0.221 19 D C 0.395 176.681 176.300 -0.023 0.000 1.156 19 D CA -0.505 53.487 54.000 -0.014 0.000 0.896 19 D CB 0.180 40.987 40.800 0.012 0.000 1.028 19 D HN 0.521 nan 8.370 nan 0.000 0.509 20 Y N 1.671 122.008 120.300 0.062 0.000 2.333 20 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 20 Y C 2.294 178.187 175.900 -0.012 0.000 1.144 20 Y CA 1.119 59.230 58.100 0.019 0.000 1.228 20 Y CB 0.080 38.538 38.460 -0.004 0.000 0.985 20 Y HN 0.626 nan 8.280 nan 0.000 0.542 21 H N -0.865 118.291 119.070 0.145 0.000 2.395 21 H HA -0.151 4.405 4.556 0.000 0.000 0.299 21 H C 2.034 177.393 175.328 0.053 0.000 1.070 21 H CA 1.510 57.609 56.048 0.085 0.000 1.356 21 H CB 0.063 29.862 29.762 0.061 0.000 1.401 21 H HN 0.439 nan 8.280 nan 0.000 0.524 22 Q N 1.018 120.905 119.800 0.145 0.000 2.230 22 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 22 Q C 2.383 178.405 176.000 0.037 0.000 0.963 22 Q CA 0.524 56.371 55.803 0.074 0.000 0.866 22 Q CB 0.243 29.009 28.738 0.047 0.000 0.931 22 Q HN 0.272 nan 8.270 nan 0.000 0.452 23 R N 0.027 120.537 120.500 0.016 0.000 2.075 23 R HA -0.157 4.183 4.340 0.000 0.000 0.232 23 R C 2.291 178.600 176.300 0.015 0.000 1.126 23 R CA 1.127 57.221 56.100 -0.011 0.000 0.963 23 R CB -0.201 30.058 30.300 -0.068 0.000 0.858 23 R HN 0.282 nan 8.270 nan 0.000 0.435 24 L N 1.128 122.367 121.223 0.028 0.000 2.017 24 L HA -0.113 4.227 4.340 0.000 0.000 0.208 24 L C 2.076 178.957 176.870 0.018 0.000 1.073 24 L CA 1.786 56.637 54.840 0.017 0.000 0.745 24 L CB -0.352 41.702 42.059 -0.009 0.000 0.894 24 L HN 0.038 nan 8.230 nan 0.000 0.432 25 R N -1.364 119.153 120.500 0.028 0.000 2.152 25 R HA -0.113 4.227 4.340 0.000 0.000 0.232 25 R C 1.979 178.294 176.300 0.024 0.000 1.117 25 R CA 0.984 57.102 56.100 0.030 0.000 0.981 25 R CB -0.302 30.024 30.300 0.043 0.000 0.870 25 R HN 0.264 nan 8.270 nan 0.000 0.451 26 L N 0.114 121.350 121.223 0.021 0.000 2.068 26 L HA -0.013 4.327 4.340 0.000 0.000 0.204 26 L C 1.790 178.668 176.870 0.013 0.000 1.076 26 L CA 1.554 56.404 54.840 0.017 0.000 0.753 26 L CB -0.463 41.602 42.059 0.011 0.000 0.910 26 L HN 0.165 nan 8.230 nan 0.000 0.439 27 L N -1.032 120.198 121.223 0.011 0.000 2.362 27 L HA -0.174 4.166 4.340 0.000 0.000 0.219 27 L C 2.190 179.066 176.870 0.009 0.000 1.134 27 L CA 0.650 55.495 54.840 0.009 0.000 0.807 27 L CB -0.466 41.599 42.059 0.011 0.000 0.927 27 L HN 0.229 nan 8.230 nan 0.000 0.447 28 K N 0.049 120.455 120.400 0.011 0.000 2.362 28 K HA -0.111 4.209 4.320 0.000 0.000 0.200 28 K C 2.291 178.896 176.600 0.008 0.000 1.046 28 K CA 1.375 57.667 56.287 0.009 0.000 0.952 28 K CB -0.011 32.495 32.500 0.011 0.000 0.753 28 K HN 0.397 nan 8.250 nan 0.000 0.466 29 S N -0.789 114.917 115.700 0.009 0.000 2.406 29 S HA -0.004 4.466 4.470 0.000 0.000 0.228 29 S C 1.730 176.334 174.600 0.006 0.000 1.020 29 S CA 0.827 59.032 58.200 0.008 0.000 0.965 29 S CB -0.071 63.135 63.200 0.010 0.000 0.798 29 S HN 0.426 nan 8.310 nan 0.000 0.488 30 G N 1.130 109.934 108.800 0.006 0.000 2.225 30 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 30 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 30 G C 0.042 174.945 174.900 0.004 0.000 0.988 30 G CA 0.373 45.476 45.100 0.005 0.000 0.625 30 G HN 0.619 nan 8.290 nan 0.000 0.527 31 K N 1.084 121.487 120.400 0.006 0.000 2.098 31 K HA 0.505 4.825 4.320 0.000 0.000 0.257 31 K C -2.377 174.227 176.600 0.006 0.000 0.999 31 K CA -1.752 54.538 56.287 0.006 0.000 0.924 31 K CB 0.834 33.339 32.500 0.009 0.000 1.028 31 K HN 0.038 nan 8.250 nan 0.000 0.466 32 P HA 0.125 nan 4.420 nan 0.000 0.272 32 P C -0.910 176.393 177.300 0.005 0.000 1.230 32 P CA -0.244 62.858 63.100 0.002 0.000 0.788 32 P CB 0.604 32.304 31.700 0.000 0.000 0.949 33 R N 1.176 121.677 120.500 0.002 0.000 2.368 33 R HA 0.395 4.735 4.340 0.000 0.000 0.302 33 R C -0.470 175.832 176.300 0.003 0.000 1.002 33 R CA -0.903 55.200 56.100 0.004 0.000 0.929 33 R CB 0.496 30.795 30.300 -0.001 0.000 1.073 33 R HN 0.351 nan 8.270 nan 0.000 0.464 34 L N 4.657 125.885 121.223 0.009 0.000 2.358 34 L HA 0.190 4.530 4.340 0.000 0.000 0.274 34 L C -0.778 176.096 176.870 0.008 0.000 1.136 34 L CA -0.233 54.611 54.840 0.007 0.000 0.970 34 L CB 1.010 43.078 42.059 0.014 0.000 1.314 34 L HN 0.335 nan 8.230 nan 0.000 0.427 35 V N 5.441 125.354 119.914 -0.001 0.000 2.390 35 V HA 0.274 4.394 4.120 0.000 0.000 0.260 35 V C 0.983 177.076 176.094 -0.002 0.000 1.043 35 V CA 0.157 62.454 62.300 -0.006 0.000 1.047 35 V CB 0.011 31.826 31.823 -0.014 0.000 1.066 35 V HN 0.855 nan 8.190 nan 0.000 0.481 36 A N 7.738 130.558 122.820 -0.000 0.000 2.478 36 A HA 0.668 4.988 4.320 0.000 0.000 0.327 36 A C 0.189 177.770 177.584 -0.006 0.000 1.431 36 A CA -0.586 51.451 52.037 0.001 0.000 1.014 36 A CB 0.017 19.020 19.000 0.004 0.000 1.143 36 A HN 0.640 nan 8.150 nan 0.000 0.532 37 R N 1.750 122.253 120.500 0.006 0.000 2.711 37 R HA 0.596 4.936 4.340 0.000 0.000 0.284 37 R C -0.654 175.664 176.300 0.031 0.000 0.968 37 R CA -0.452 55.654 56.100 0.009 0.000 0.924 37 R CB 2.054 32.359 30.300 0.008 0.000 1.162 37 R HN 0.870 nan 8.270 nan 0.000 0.465 38 K N -0.869 119.548 120.400 0.027 0.000 2.443 38 K HA 0.656 4.976 4.320 0.000 0.000 0.251 38 K C -0.504 176.128 176.600 0.053 0.000 0.972 38 K CA -0.836 55.477 56.287 0.044 0.000 0.833 38 K CB 2.240 34.753 32.500 0.021 0.000 1.317 38 K HN 0.410 nan 8.250 nan 0.000 0.441 39 S N -0.516 115.228 115.700 0.073 0.000 2.745 39 S HA 0.292 4.762 4.470 0.000 0.000 0.306 39 S C 0.089 174.716 174.600 0.044 0.000 1.137 39 S CA -0.778 57.467 58.200 0.075 0.000 0.900 39 S CB 1.161 64.443 63.200 0.137 0.000 1.176 39 S HN 0.687 nan 8.310 nan 0.000 0.520 40 N N 1.002 119.722 118.700 0.034 0.000 2.188 40 N HA 0.056 4.796 4.740 0.000 0.000 0.184 40 N C 1.119 176.615 175.510 -0.024 0.000 1.018 40 N CA 1.249 54.305 53.050 0.009 0.000 0.858 40 N CB -0.109 38.385 38.487 0.011 0.000 0.989 40 N HN 0.496 nan 8.380 nan 0.000 0.426 41 K N -1.209 119.161 120.400 -0.050 0.000 2.365 41 K HA 0.121 4.441 4.320 0.000 0.000 0.195 41 K C 0.192 176.562 176.600 -0.384 0.000 1.079 41 K CA 0.277 56.441 56.287 -0.204 0.000 0.979 41 K CB 0.607 32.965 32.500 -0.237 0.000 0.929 41 K HN 0.212 nan 8.250 nan 0.000 0.523 42 H N -0.798 118.265 119.070 -0.012 0.000 2.824 42 H HA 0.451 5.007 4.556 0.000 0.000 0.345 42 H C -0.960 174.352 175.328 -0.027 0.000 1.252 42 H CA -0.753 55.251 56.048 -0.074 0.000 1.246 42 H CB 2.038 31.701 29.762 -0.165 0.000 1.908 42 H HN -0.306 nan 8.280 nan 0.000 0.601 43 V N 1.306 121.278 119.914 0.096 0.000 2.668 43 V HA 0.284 4.404 4.120 0.000 0.000 0.304 43 V C -0.321 175.851 176.094 0.130 0.000 1.071 43 V CA -0.688 61.662 62.300 0.084 0.000 0.894 43 V CB 2.617 34.461 31.823 0.035 0.000 1.008 43 V HN 0.606 nan 8.190 nan 0.000 0.425 44 R N 3.375 123.972 120.500 0.162 0.000 2.664 44 R HA 0.903 5.243 4.340 0.000 0.000 0.286 44 R C -0.796 175.543 176.300 0.065 0.000 0.967 44 R CA -0.090 56.109 56.100 0.165 0.000 0.933 44 R CB 2.016 32.398 30.300 0.135 0.000 1.146 44 R HN 0.898 nan 8.270 nan 0.000 0.468 45 A N 3.629 126.474 122.820 0.042 0.000 2.476 45 A HA 0.379 4.699 4.320 0.000 0.000 0.280 45 A C -1.489 176.096 177.584 0.001 0.000 1.081 45 A CA -0.697 51.347 52.037 0.011 0.000 0.753 45 A CB 1.358 20.354 19.000 -0.006 0.000 1.248 45 A HN 0.719 nan 8.150 nan 0.000 0.424 46 Q N 1.479 121.277 119.800 -0.005 0.000 2.345 46 Q HA 0.572 4.912 4.340 0.000 0.000 0.268 46 Q C -1.071 174.923 176.000 -0.011 0.000 1.054 46 Q CA -0.872 54.924 55.803 -0.010 0.000 0.835 46 Q CB 2.629 31.358 28.738 -0.015 0.000 1.339 46 Q HN 0.552 nan 8.270 nan 0.000 0.447 47 L N 3.119 124.335 121.223 -0.012 0.000 2.297 47 L HA 0.413 4.753 4.340 0.000 0.000 0.277 47 L C -0.993 175.871 176.870 -0.010 0.000 1.040 47 L CA -0.300 54.533 54.840 -0.010 0.000 0.867 47 L CB 1.082 43.134 42.059 -0.012 0.000 1.244 47 L HN 0.460 nan 8.230 nan 0.000 0.433 48 V N 2.820 122.729 119.914 -0.009 0.000 2.435 48 V HA 0.494 4.614 4.120 0.000 0.000 0.290 48 V C 0.543 176.633 176.094 -0.006 0.000 1.030 48 V CA -0.395 61.899 62.300 -0.009 0.000 0.881 48 V CB 1.942 33.758 31.823 -0.013 0.000 0.983 48 V HN 0.700 nan 8.190 nan 0.000 0.445 49 T N 4.001 118.552 114.554 -0.005 0.000 2.950 49 T HA 0.633 4.983 4.350 0.000 0.000 0.288 49 T C -0.757 173.941 174.700 -0.002 0.000 1.035 49 T CA -0.452 61.646 62.100 -0.003 0.000 1.028 49 T CB 1.365 70.231 68.868 -0.002 0.000 1.109 49 T HN 0.407 nan 8.240 nan 0.000 0.514 50 L N 2.361 123.584 121.223 0.000 0.000 2.305 50 L HA 0.694 5.035 4.340 0.000 0.000 0.281 50 L C 0.471 177.343 176.870 0.003 0.000 1.085 50 L CA 0.449 55.291 54.840 0.003 0.000 0.813 50 L CB 0.631 42.693 42.059 0.005 0.000 1.157 50 L HN 0.754 nan 8.230 nan 0.000 0.436 51 G N 3.713 112.515 108.800 0.004 0.000 2.630 51 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 51 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 51 G C -2.237 172.666 174.900 0.005 0.000 1.285 51 G CA -0.850 44.252 45.100 0.003 0.000 0.958 51 G HN 0.510 nan 8.290 nan 0.000 0.479 52 P HA -0.036 nan 4.420 nan 0.000 0.217 52 P C 1.007 178.311 177.300 0.006 0.000 1.150 52 P CA 0.962 64.065 63.100 0.005 0.000 0.832 52 P CB 0.355 32.056 31.700 0.003 0.000 0.787 53 N N -1.323 117.381 118.700 0.006 0.000 2.187 53 N HA 0.270 5.010 4.740 0.000 0.000 0.212 53 N C 0.796 176.312 175.510 0.010 0.000 1.152 53 N CA 0.626 53.680 53.050 0.007 0.000 0.872 53 N CB 1.548 40.038 38.487 0.005 0.000 1.025 53 N HN 0.152 nan 8.380 nan 0.000 0.514 54 G N 0.200 109.006 108.800 0.010 0.000 2.368 54 G HA2 -0.070 3.890 3.960 0.000 0.000 0.302 54 G HA3 -0.070 3.890 3.960 0.000 0.000 0.302 54 G C -2.030 172.873 174.900 0.006 0.000 1.329 54 G CA -0.841 44.266 45.100 0.011 0.000 0.935 54 G HN -0.100 nan 8.290 nan 0.000 0.590 55 D N 0.688 121.090 120.400 0.003 0.000 2.414 55 D HA 0.419 5.059 4.640 0.000 0.000 0.242 55 D C -0.472 175.825 176.300 -0.005 0.000 1.129 55 D CA 0.453 54.452 54.000 -0.002 0.000 0.885 55 D CB 1.090 41.885 40.800 -0.008 0.000 1.198 55 D HN 0.245 nan 8.370 nan 0.000 0.437 56 D N 0.886 121.283 120.400 -0.005 0.000 2.381 56 D HA 0.180 4.820 4.640 0.000 0.000 0.235 56 D C -0.403 175.892 176.300 -0.008 0.000 1.068 56 D CA -0.286 53.711 54.000 -0.006 0.000 0.832 56 D CB 1.250 42.048 40.800 -0.004 0.000 1.101 56 D HN 0.034 nan 8.370 nan 0.000 0.515 57 T N 3.199 117.746 114.554 -0.011 0.000 2.729 57 T HA 0.119 4.469 4.350 0.000 0.000 0.296 57 T C 1.468 176.162 174.700 -0.010 0.000 0.928 57 T CA -0.404 61.689 62.100 -0.012 0.000 1.045 57 T CB 0.956 69.814 68.868 -0.017 0.000 0.902 57 T HN 0.095 nan 8.240 nan 0.000 0.500 58 L N 2.747 123.964 121.223 -0.009 0.000 2.307 58 L HA 0.455 4.795 4.340 0.000 0.000 0.211 58 L C 1.150 178.015 176.870 -0.008 0.000 1.099 58 L CA 0.708 55.543 54.840 -0.008 0.000 0.816 58 L CB -0.297 41.758 42.059 -0.007 0.000 0.952 58 L HN 0.788 nan 8.230 nan 0.000 0.455 59 A N -1.634 121.180 122.820 -0.010 0.000 2.532 59 A HA 0.663 4.983 4.320 0.000 0.000 0.296 59 A C -0.454 177.124 177.584 -0.011 0.000 1.058 59 A CA -0.084 51.947 52.037 -0.010 0.000 0.729 59 A CB 1.041 20.033 19.000 -0.013 0.000 1.285 59 A HN 0.026 nan 8.150 nan 0.000 0.396 60 S N 0.540 116.236 115.700 -0.007 0.000 2.704 60 S HA 1.000 5.470 4.470 0.000 0.000 0.296 60 S C -0.442 174.161 174.600 0.006 0.000 1.138 60 S CA -0.263 57.934 58.200 -0.005 0.000 0.875 60 S CB 1.976 65.169 63.200 -0.012 0.000 1.151 60 S HN 2.538 nan 8.310 nan 0.000 0.500 61 A N 0.854 123.685 122.820 0.020 0.000 2.512 61 A HA 0.612 4.932 4.320 0.000 0.000 0.294 61 A C -1.234 176.405 177.584 0.093 0.000 1.054 61 A CA -0.561 51.501 52.037 0.042 0.000 0.756 61 A CB 0.527 19.530 19.000 0.005 0.000 1.293 61 A HN 0.978 nan 8.150 nan 0.000 0.395 62 H N 1.539 120.593 119.070 -0.027 0.000 2.567 62 H HA 0.465 5.021 4.556 0.000 0.000 0.345 62 H C 1.267 176.581 175.328 -0.022 0.000 1.169 62 H CA 0.004 56.027 56.048 -0.041 0.000 1.227 62 H CB 2.002 31.713 29.762 -0.086 0.000 1.607 62 H HN 0.769 nan 8.280 nan 0.000 0.534 63 S N 1.091 116.618 115.700 -0.288 0.000 2.561 63 S HA -0.142 4.328 4.470 0.000 0.000 0.225 63 S C 1.822 176.353 174.600 -0.115 0.000 0.977 63 S CA 0.780 58.880 58.200 -0.166 0.000 0.926 63 S CB -0.229 62.925 63.200 -0.077 0.000 0.769 63 S HN 0.596 nan 8.310 nan 0.000 0.533 64 S N 2.797 118.311 115.700 -0.309 0.000 2.395 64 S HA -0.119 4.351 4.470 0.000 0.000 0.225 64 S C 1.201 175.798 174.600 -0.004 0.000 1.027 64 S CA 0.789 58.908 58.200 -0.135 0.000 0.965 64 S CB -0.905 62.151 63.200 -0.239 0.000 0.812 64 S HN 0.760 nan 8.310 nan 0.000 0.482 65 D N 0.582 120.994 120.400 0.019 0.000 2.323 65 D HA 0.165 4.805 4.640 0.000 0.000 0.239 65 D C 1.317 177.675 176.300 0.097 0.000 1.129 65 D CA -0.163 53.864 54.000 0.046 0.000 0.865 65 D CB -0.014 40.825 40.800 0.064 0.000 0.913 65 D HN 0.333 nan 8.370 nan 0.000 0.517 66 L N 0.514 121.786 121.223 0.083 0.000 2.162 66 L HA 0.290 4.630 4.340 0.000 0.000 0.205 66 L C 2.228 179.217 176.870 0.198 0.000 1.086 66 L CA 0.994 55.908 54.840 0.124 0.000 0.778 66 L CB -0.685 41.309 42.059 -0.109 0.000 0.928 66 L HN 0.152 nan 8.230 nan 0.000 0.446 67 A N -1.013 121.898 122.820 0.153 0.000 2.131 67 A HA -0.257 4.063 4.320 0.000 0.000 0.220 67 A C 2.219 179.827 177.584 0.040 0.000 1.158 67 A CA 1.644 53.772 52.037 0.152 0.000 0.665 67 A CB -0.669 18.393 19.000 0.104 0.000 0.795 67 A HN 0.587 nan 8.150 nan 0.000 0.460 68 E N -1.565 118.568 120.200 -0.112 0.000 2.338 68 E HA -0.162 4.188 4.350 0.000 0.000 0.197 68 E C 0.537 176.817 176.600 -0.534 0.000 1.007 68 E CA 0.908 57.086 56.400 -0.371 0.000 0.849 68 E CB -0.065 29.286 29.700 -0.581 0.000 0.774 68 E HN 0.855 nan 8.360 nan 0.000 0.506 69 Y N -1.449 118.900 120.300 0.083 0.000 2.481 69 Y HA 0.341 4.891 4.550 0.000 0.000 0.247 69 Y C 0.879 176.866 175.900 0.146 0.000 1.151 69 Y CA 0.106 58.260 58.100 0.090 0.000 1.238 69 Y CB 1.804 40.300 38.460 0.061 0.000 1.179 69 Y HN 0.069 nan 8.280 nan 0.000 0.524 70 G N -0.099 108.862 108.800 0.267 0.000 2.455 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.169 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.169 70 G C -0.807 174.388 174.900 0.492 0.000 1.074 70 G CA -0.753 44.535 45.100 0.314 0.000 0.796 70 G HN 0.319 nan 8.290 nan 0.000 0.489 71 W N 1.265 122.634 121.300 0.115 0.000 2.318 71 W HA 0.588 5.248 4.660 0.000 0.000 0.315 71 W C 0.235 176.661 176.519 -0.156 0.000 1.033 71 W CA -0.639 56.684 57.345 -0.037 0.000 1.275 71 W CB 1.336 30.775 29.460 -0.035 0.000 1.250 71 W HN 0.346 nan 8.180 nan 0.000 0.421 72 E N 3.325 123.187 120.200 -0.563 0.000 2.481 72 E HA 0.177 4.527 4.350 0.000 0.000 0.198 72 E C 0.649 176.570 176.600 -1.131 0.000 1.027 72 E CA 0.046 56.133 56.400 -0.521 0.000 0.900 72 E CB 0.621 30.252 29.700 -0.114 0.000 0.993 72 E HN 0.370 nan 8.360 nan 0.000 0.482 73 A N 1.618 123.321 122.820 -1.861 0.000 2.257 73 A HA 0.504 4.824 4.320 0.000 0.000 0.289 73 A C -2.360 174.651 177.584 -0.955 0.000 1.095 73 A CA -1.239 49.635 52.037 -1.938 0.000 0.836 73 A CB 0.131 17.772 19.000 -2.265 0.000 1.111 73 A HN -0.012 nan 8.150 nan 0.000 0.497 74 P HA 0.164 nan 4.420 nan 0.000 0.271 74 P C 0.605 177.919 177.300 0.024 0.000 1.244 74 P CA 0.514 63.428 63.100 -0.312 0.000 0.793 74 P CB 0.460 31.953 31.700 -0.344 0.000 0.984 75 T N -4.276 110.249 114.554 -0.049 0.000 3.084 75 T HA 0.282 4.632 4.350 0.000 0.000 0.270 75 T C 1.056 175.722 174.700 -0.057 0.000 1.008 75 T CA 0.005 62.099 62.100 -0.009 0.000 0.900 75 T CB -0.368 68.445 68.868 -0.091 0.000 1.084 75 T HN 0.426 nan 8.240 nan 0.000 0.538 76 G N 2.116 110.884 108.800 -0.053 0.000 4.222 76 G HA2 0.451 4.411 3.960 0.000 0.000 0.301 76 G HA3 0.451 4.411 3.960 0.000 0.000 0.301 76 G C -0.287 174.634 174.900 0.036 0.000 1.171 76 G CA -0.789 44.297 45.100 -0.024 0.000 0.937 76 G HN 0.596 nan 8.290 nan 0.000 0.557 77 N N -1.574 117.172 118.700 0.078 0.000 2.966 77 N HA 0.425 5.165 4.740 0.000 0.000 0.314 77 N C 1.290 176.879 175.510 0.133 0.000 1.397 77 N CA -1.102 52.019 53.050 0.118 0.000 0.776 77 N CB 0.642 39.216 38.487 0.145 0.000 1.576 77 N HN -0.250 nan 8.380 nan 0.000 0.592 78 M N -0.920 118.777 119.600 0.162 0.000 2.108 78 M HA -0.005 4.475 4.480 0.000 0.000 0.261 78 M C -0.920 175.458 176.300 0.130 0.000 1.066 78 M CA 1.752 57.133 55.300 0.134 0.000 1.107 78 M CB -2.158 30.514 32.600 0.120 0.000 1.356 78 M HN 0.487 nan 8.290 nan 0.000 0.406 79 P HA -0.044 nan 4.420 nan 0.000 0.219 79 P C 1.850 179.292 177.300 0.236 0.000 1.150 79 P CA 1.194 64.434 63.100 0.233 0.000 0.814 79 P CB -0.007 31.928 31.700 0.391 0.000 0.787 80 S N -0.603 115.185 115.700 0.146 0.000 2.368 80 S HA -0.145 4.325 4.470 0.000 0.000 0.224 80 S C 1.974 176.552 174.600 -0.037 0.000 1.029 80 S CA 1.337 59.493 58.200 -0.074 0.000 0.988 80 S CB -1.024 62.208 63.200 0.055 0.000 0.838 80 S HN 0.043 nan 8.310 nan 0.000 0.462 81 A N 0.278 123.136 122.820 0.063 0.000 1.883 81 A HA -0.108 4.212 4.320 0.000 0.000 0.217 81 A C 2.032 179.675 177.584 0.098 0.000 1.186 81 A CA 1.866 53.945 52.037 0.070 0.000 0.624 81 A CB -1.320 17.734 19.000 0.090 0.000 0.822 81 A HN 0.777 nan 8.150 nan 0.000 0.444 82 Y N 0.489 120.832 120.300 0.071 0.000 2.114 82 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 82 Y C 1.974 177.898 175.900 0.040 0.000 1.143 82 Y CA 2.061 60.233 58.100 0.119 0.000 1.135 82 Y CB -0.335 38.291 38.460 0.277 0.000 0.980 82 Y HN 0.204 nan 8.280 nan 0.000 0.499 83 L N -0.623 120.681 121.223 0.135 0.000 2.191 83 L HA -0.220 4.120 4.340 0.000 0.000 0.212 83 L C 2.232 178.991 176.870 -0.185 0.000 1.103 83 L CA 1.693 56.475 54.840 -0.097 0.000 0.769 83 L CB -0.775 41.136 42.059 -0.247 0.000 0.908 83 L HN 0.253 nan 8.230 nan 0.000 0.438 84 T N -0.672 113.795 114.554 -0.145 0.000 2.904 84 T HA -0.058 4.292 4.350 0.000 0.000 0.267 84 T C 1.879 176.512 174.700 -0.111 0.000 1.059 84 T CA 1.141 63.173 62.100 -0.113 0.000 1.137 84 T CB -0.312 68.514 68.868 -0.070 0.000 0.879 84 T HN 0.539 nan 8.240 nan 0.000 0.467 85 G N 1.349 110.065 108.800 -0.140 0.000 2.403 85 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 85 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 85 G C 1.494 176.267 174.900 -0.211 0.000 1.154 85 G CA 0.421 45.428 45.100 -0.156 0.000 0.784 85 G HN 0.401 nan 8.290 nan 0.000 0.538 86 L N 0.058 121.094 121.223 -0.313 0.000 2.093 86 L HA 0.141 4.481 4.340 0.000 0.000 0.208 86 L C 2.460 179.212 176.870 -0.197 0.000 1.085 86 L CA 1.260 55.924 54.840 -0.293 0.000 0.755 86 L CB -0.401 41.447 42.059 -0.351 0.000 0.904 86 L HN 0.177 nan 8.230 nan 0.000 0.435 87 L N -0.339 120.772 121.223 -0.186 0.000 2.056 87 L HA -0.009 4.332 4.340 0.000 0.000 0.207 87 L C 2.471 179.277 176.870 -0.107 0.000 1.078 87 L CA 1.965 56.707 54.840 -0.164 0.000 0.749 87 L CB -1.044 40.925 42.059 -0.150 0.000 0.901 87 L HN 0.271 nan 8.230 nan 0.000 0.433 88 A N -0.730 122.036 122.820 -0.089 0.000 1.898 88 A HA -0.014 4.306 4.320 0.000 0.000 0.216 88 A C 2.318 179.865 177.584 -0.062 0.000 1.181 88 A CA 1.374 53.376 52.037 -0.059 0.000 0.620 88 A CB -1.464 17.507 19.000 -0.048 0.000 0.819 88 A HN 0.495 nan 8.150 nan 0.000 0.442 89 G N -0.323 108.427 108.800 -0.083 0.000 2.408 89 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 89 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 89 G C 1.543 176.403 174.900 -0.067 0.000 1.150 89 G CA 0.967 46.023 45.100 -0.075 0.000 0.776 89 G HN 0.418 nan 8.290 nan 0.000 0.542 90 L N -0.436 120.738 121.223 -0.082 0.000 2.109 90 L HA 0.042 4.382 4.340 0.000 0.000 0.207 90 L C 3.109 179.947 176.870 -0.054 0.000 1.086 90 L CA 0.713 55.509 54.840 -0.073 0.000 0.760 90 L CB -0.209 41.791 42.059 -0.099 0.000 0.910 90 L HN 0.124 nan 8.230 nan 0.000 0.437 91 R N -0.348 120.122 120.500 -0.050 0.000 2.148 91 R HA -0.060 4.280 4.340 0.000 0.000 0.223 91 R C 2.363 178.649 176.300 -0.023 0.000 1.088 91 R CA 1.027 57.110 56.100 -0.029 0.000 0.985 91 R CB -0.301 29.987 30.300 -0.019 0.000 0.880 91 R HN 0.326 nan 8.270 nan 0.000 0.451 92 A N 0.816 123.620 122.820 -0.028 0.000 1.929 92 A HA -0.134 4.186 4.320 0.000 0.000 0.216 92 A C 1.982 179.554 177.584 -0.020 0.000 1.176 92 A CA 0.870 52.893 52.037 -0.022 0.000 0.628 92 A CB -0.157 18.828 19.000 -0.025 0.000 0.816 92 A HN 0.160 nan 8.150 nan 0.000 0.444 93 Q N -0.331 119.454 119.800 -0.024 0.000 2.124 93 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 93 Q C 1.748 177.738 176.000 -0.016 0.000 0.977 93 Q CA 1.244 57.035 55.803 -0.020 0.000 0.850 93 Q CB -0.260 28.462 28.738 -0.025 0.000 0.901 93 Q HN 0.619 nan 8.270 nan 0.000 0.429 94 E N 0.100 120.291 120.200 -0.016 0.000 2.208 94 E HA -0.049 4.301 4.350 0.000 0.000 0.193 94 E C 1.558 178.153 176.600 -0.007 0.000 0.988 94 E CA 0.786 57.180 56.400 -0.010 0.000 0.828 94 E CB 0.082 29.777 29.700 -0.009 0.000 0.763 94 E HN 0.274 nan 8.360 nan 0.000 0.478 95 A N -0.455 122.360 122.820 -0.008 0.000 2.169 95 A HA 0.265 4.585 4.320 0.000 0.000 0.212 95 A C 1.704 179.284 177.584 -0.006 0.000 1.153 95 A CA 1.227 53.260 52.037 -0.006 0.000 0.756 95 A CB 0.062 19.058 19.000 -0.007 0.000 0.813 95 A HN 0.286 nan 8.150 nan 0.000 0.471 96 G N -1.842 106.954 108.800 -0.007 0.000 2.195 96 G HA2 -0.192 3.768 3.960 0.000 0.000 0.224 96 G HA3 -0.192 3.768 3.960 0.000 0.000 0.224 96 G C 0.177 175.074 174.900 -0.006 0.000 0.990 96 G CA -0.045 45.051 45.100 -0.006 0.000 0.639 96 G HN 0.775 nan 8.290 nan 0.000 0.514 97 V N 1.451 121.360 119.914 -0.007 0.000 2.479 97 V HA 0.279 4.399 4.120 0.000 0.000 0.281 97 V C 1.257 177.347 176.094 -0.008 0.000 1.031 97 V CA 1.046 63.341 62.300 -0.007 0.000 1.038 97 V CB 1.205 33.022 31.823 -0.009 0.000 0.981 97 V HN 0.480 nan 8.190 nan 0.000 0.478 98 E N 3.010 123.207 120.200 -0.005 0.000 2.372 98 E HA 0.108 4.458 4.350 0.000 0.000 0.201 98 E C 0.355 176.955 176.600 -0.001 0.000 0.938 98 E CA 0.208 56.606 56.400 -0.004 0.000 0.944 98 E CB 0.760 30.459 29.700 -0.003 0.000 0.937 98 E HN 0.937 nan 8.360 nan 0.000 0.495 99 E N 0.129 120.330 120.200 0.002 0.000 2.393 99 E HA 0.772 5.122 4.350 0.000 0.000 0.273 99 E C -1.132 175.472 176.600 0.008 0.000 0.918 99 E CA -1.141 55.264 56.400 0.007 0.000 0.773 99 E CB 2.501 32.206 29.700 0.009 0.000 1.275 99 E HN 0.001 nan 8.360 nan 0.000 0.451 100 A N 0.902 123.731 122.820 0.014 0.000 2.599 100 A HA 0.627 4.947 4.320 0.000 0.000 0.290 100 A C -1.586 176.013 177.584 0.026 0.000 1.101 100 A CA -0.716 51.330 52.037 0.016 0.000 0.674 100 A CB 1.880 20.887 19.000 0.010 0.000 1.277 100 A HN 0.336 nan 8.150 nan 0.000 0.419 101 V N 1.058 120.988 119.914 0.026 0.000 2.531 101 V HA 0.430 4.550 4.120 0.000 0.000 0.301 101 V C -0.481 175.638 176.094 0.041 0.000 1.034 101 V CA -0.503 61.818 62.300 0.036 0.000 0.865 101 V CB 1.494 33.334 31.823 0.028 0.000 0.995 101 V HN 0.894 nan 8.190 nan 0.000 0.424 102 L N 4.564 125.824 121.223 0.061 0.000 2.477 102 L HA 0.328 4.668 4.340 0.000 0.000 0.272 102 L C -0.046 176.860 176.870 0.060 0.000 1.157 102 L CA 0.817 55.701 54.840 0.072 0.000 0.889 102 L CB 0.328 42.462 42.059 0.123 0.000 1.158 102 L HN 0.708 nan 8.230 nan 0.000 0.473 103 D N 5.073 125.495 120.400 0.037 0.000 2.381 103 D HA 0.197 4.837 4.640 0.000 0.000 0.235 103 D C 0.654 176.959 176.300 0.008 0.000 1.068 103 D CA -0.338 53.673 54.000 0.017 0.000 0.832 103 D CB 1.085 41.885 40.800 0.000 0.000 1.101 103 D HN 0.622 nan 8.370 nan 0.000 0.515 104 I N 1.014 121.583 120.570 -0.001 0.000 4.018 104 I HA 0.412 4.582 4.170 0.000 0.000 0.337 104 I C 1.162 177.256 176.117 -0.038 0.000 1.327 104 I CA -0.058 61.224 61.300 -0.031 0.000 1.100 104 I CB 0.193 38.151 38.000 -0.070 0.000 1.025 104 I HN 0.495 nan 8.210 nan 0.000 0.396 105 G N 3.041 111.822 108.800 -0.030 0.000 2.561 105 G HA2 -0.332 3.628 3.960 0.000 0.000 0.289 105 G HA3 -0.332 3.628 3.960 0.000 0.000 0.289 105 G C 0.312 175.192 174.900 -0.034 0.000 1.169 105 G CA 0.472 45.549 45.100 -0.038 0.000 0.980 105 G HN 0.340 nan 8.290 nan 0.000 0.550 106 L N 1.636 122.839 121.223 -0.033 0.000 2.629 106 L HA 0.257 4.597 4.340 0.000 0.000 0.230 106 L C 1.078 177.929 176.870 -0.032 0.000 1.151 106 L CA -0.142 54.683 54.840 -0.026 0.000 0.924 106 L CB -0.490 41.558 42.059 -0.019 0.000 1.137 106 L HN 0.338 nan 8.230 nan 0.000 0.457 107 N N -0.854 117.819 118.700 -0.046 0.000 2.483 107 N HA 0.157 4.897 4.740 0.000 0.000 0.269 107 N C -0.148 175.314 175.510 -0.079 0.000 1.209 107 N CA -0.066 52.945 53.050 -0.066 0.000 0.969 107 N CB 0.858 39.291 38.487 -0.089 0.000 1.173 107 N HN -0.067 nan 8.380 nan 0.000 0.475 108 S N 1.122 116.768 115.700 -0.091 0.000 2.562 108 S HA 0.254 4.724 4.470 0.000 0.000 0.275 108 S C -2.095 172.410 174.600 -0.158 0.000 1.281 108 S CA -0.952 57.196 58.200 -0.086 0.000 1.045 108 S CB 1.156 64.323 63.200 -0.055 0.000 0.962 108 S HN 0.426 nan 8.310 nan 0.000 0.503 109 P HA 0.134 nan 4.420 nan 0.000 0.246 109 P C -0.534 176.789 177.300 0.039 0.000 1.686 109 P CA -0.095 62.949 63.100 -0.092 0.000 0.867 109 P CB -0.676 31.107 31.700 0.138 0.000 1.733 110 T N 2.771 117.284 114.554 -0.068 0.000 2.829 110 T HA 0.106 4.456 4.350 0.000 0.000 0.293 110 T C -2.217 172.584 174.700 0.169 0.000 0.970 110 T CA -0.782 61.338 62.100 0.034 0.000 1.168 110 T CB -0.280 68.574 68.868 -0.024 0.000 0.911 110 T HN 0.045 nan 8.240 nan 0.000 0.535 111 P HA 0.186 nan 4.420 nan 0.000 0.260 111 P C 0.942 178.365 177.300 0.205 0.000 1.185 111 P CA 0.829 64.091 63.100 0.269 0.000 0.763 111 P CB 0.186 31.966 31.700 0.134 0.000 0.776 112 G N 1.814 110.790 108.800 0.293 0.000 2.141 112 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 112 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 112 G C 0.489 175.466 174.900 0.128 0.000 0.982 112 G CA -0.107 45.096 45.100 0.172 0.000 0.662 112 G HN 0.533 nan 8.290 nan 0.000 0.527 113 S N -0.662 115.119 115.700 0.136 0.000 2.634 113 S HA 0.396 4.866 4.470 0.000 0.000 0.261 113 S C 1.623 176.235 174.600 0.020 0.000 1.271 113 S CA 0.167 58.365 58.200 -0.003 0.000 0.985 113 S CB 1.074 64.183 63.200 -0.152 0.000 0.968 113 S HN 0.384 nan 8.310 nan 0.000 0.568 114 K N 0.678 121.072 120.400 -0.011 0.000 2.147 114 K HA -0.100 4.220 4.320 0.000 0.000 0.205 114 K C 1.931 178.541 176.600 0.016 0.000 1.049 114 K CA 1.343 57.644 56.287 0.023 0.000 0.936 114 K CB -0.508 32.003 32.500 0.018 0.000 0.722 114 K HN 0.555 nan 8.250 nan 0.000 0.446 115 V N -1.830 118.039 119.914 -0.075 0.000 2.667 115 V HA -0.140 3.980 4.120 0.000 0.000 0.252 115 V C 1.824 177.946 176.094 0.046 0.000 1.065 115 V CA 1.331 63.582 62.300 -0.082 0.000 1.083 115 V CB -0.874 30.829 31.823 -0.200 0.000 0.692 115 V HN 0.165 nan 8.190 nan 0.000 0.468 116 F N 0.828 120.802 119.950 0.041 0.000 2.416 116 F HA 0.262 4.789 4.527 0.000 0.000 0.296 116 F C 2.652 178.494 175.800 0.072 0.000 1.099 116 F CA 0.504 58.534 58.000 0.050 0.000 1.427 116 F CB -0.088 38.941 39.000 0.050 0.000 1.079 116 F HN 0.250 nan 8.300 nan 0.000 0.536 117 A N 0.650 123.630 122.820 0.267 0.000 1.929 117 A HA -0.085 4.235 4.320 0.000 0.000 0.216 117 A C 2.037 179.735 177.584 0.189 0.000 1.176 117 A CA 1.001 53.192 52.037 0.256 0.000 0.628 117 A CB -0.816 18.316 19.000 0.220 0.000 0.816 117 A HN 0.353 nan 8.150 nan 0.000 0.444 118 I N -0.522 120.116 120.570 0.114 0.000 2.286 118 I HA -0.299 3.871 4.170 0.000 0.000 0.248 118 I C 2.789 178.913 176.117 0.012 0.000 1.115 118 I CA 1.698 63.017 61.300 0.032 0.000 1.392 118 I CB -0.267 37.749 38.000 0.027 0.000 1.065 118 I HN 0.518 nan 8.210 nan 0.000 0.418 119 Q N 0.940 120.790 119.800 0.083 0.000 2.046 119 Q HA -0.273 4.067 4.340 0.000 0.000 0.200 119 Q C 2.178 178.180 176.000 0.004 0.000 0.975 119 Q CA 1.754 57.597 55.803 0.067 0.000 0.836 119 Q CB -0.040 28.792 28.738 0.157 0.000 0.896 119 Q HN 0.472 nan 8.270 nan 0.000 0.428 120 E N -0.910 119.325 120.200 0.058 0.000 2.153 120 E HA -0.170 4.180 4.350 0.000 0.000 0.194 120 E C 1.770 178.355 176.600 -0.024 0.000 0.988 120 E CA 1.066 57.508 56.400 0.071 0.000 0.811 120 E CB -0.222 29.645 29.700 0.279 0.000 0.746 120 E HN 0.520 nan 8.360 nan 0.000 0.466 121 G N 0.691 109.335 108.800 -0.260 0.000 2.433 121 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 121 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 121 G C 1.648 176.329 174.900 -0.365 0.000 1.186 121 G CA 0.879 45.538 45.100 -0.736 0.000 0.779 121 G HN 0.398 nan 8.290 nan 0.000 0.543 122 A N 0.497 123.193 122.820 -0.207 0.000 1.972 122 A HA 0.096 4.416 4.320 0.000 0.000 0.219 122 A C 2.385 179.909 177.584 -0.100 0.000 1.169 122 A CA 1.174 53.133 52.037 -0.130 0.000 0.635 122 A CB -0.306 18.646 19.000 -0.079 0.000 0.810 122 A HN 0.396 nan 8.150 nan 0.000 0.446 123 I N -0.256 120.252 120.570 -0.103 0.000 2.252 123 I HA -0.197 3.973 4.170 0.000 0.000 0.245 123 I C 1.549 177.620 176.117 -0.077 0.000 1.102 123 I CA 1.334 62.576 61.300 -0.096 0.000 1.385 123 I CB -0.368 37.516 38.000 -0.193 0.000 1.064 123 I HN 0.161 nan 8.210 nan 0.000 0.414 124 D N 1.010 121.366 120.400 -0.072 0.000 2.264 124 D HA -0.069 4.571 4.640 0.000 0.000 0.208 124 D C 2.054 178.329 176.300 -0.040 0.000 0.966 124 D CA 1.018 55.002 54.000 -0.028 0.000 0.864 124 D CB -0.022 40.821 40.800 0.071 0.000 0.933 124 D HN 0.321 nan 8.370 nan 0.000 0.499 125 A N -0.587 122.188 122.820 -0.075 0.000 2.206 125 A HA 0.408 4.728 4.320 0.000 0.000 0.211 125 A C 1.798 179.352 177.584 -0.049 0.000 1.158 125 A CA 1.174 53.168 52.037 -0.071 0.000 0.761 125 A CB -0.013 18.928 19.000 -0.098 0.000 0.801 125 A HN 0.257 nan 8.150 nan 0.000 0.473 126 G N -2.359 106.417 108.800 -0.040 0.000 2.192 126 G HA2 -0.110 3.850 3.960 0.000 0.000 0.193 126 G HA3 -0.110 3.850 3.960 0.000 0.000 0.193 126 G C -0.152 174.736 174.900 -0.020 0.000 0.999 126 G CA -0.007 45.077 45.100 -0.027 0.000 0.659 126 G HN 0.336 nan 8.290 nan 0.000 0.503 127 L N 2.198 123.406 121.223 -0.025 0.000 2.371 127 L HA 0.469 4.809 4.340 0.000 0.000 0.272 127 L C -0.134 176.738 176.870 0.004 0.000 1.124 127 L CA -0.383 54.448 54.840 -0.014 0.000 0.816 127 L CB 0.996 43.043 42.059 -0.021 0.000 1.129 127 L HN 0.111 nan 8.230 nan 0.000 0.448 128 D N 5.755 126.165 120.400 0.016 0.000 2.441 128 D HA 0.304 4.944 4.640 0.000 0.000 0.221 128 D C -0.442 175.889 176.300 0.052 0.000 1.156 128 D CA 0.166 54.190 54.000 0.039 0.000 0.896 128 D CB 0.722 41.538 40.800 0.027 0.000 1.028 128 D HN 0.283 nan 8.370 nan 0.000 0.509 129 I N 2.974 123.600 120.570 0.093 0.000 2.436 129 I HA 0.218 4.388 4.170 0.000 0.000 0.289 129 I C -2.361 173.868 176.117 0.187 0.000 1.010 129 I CA -2.272 59.092 61.300 0.107 0.000 1.098 129 I CB 2.214 40.261 38.000 0.080 0.000 1.266 129 I HN -0.105 nan 8.210 nan 0.000 0.434 130 P HA 0.072 nan 4.420 nan 0.000 0.264 130 P C -1.008 176.327 177.300 0.058 0.000 1.229 130 P CA 0.465 63.579 63.100 0.023 0.000 0.780 130 P CB 0.107 31.808 31.700 0.002 0.000 0.808 131 H N 1.787 120.838 119.070 -0.030 0.000 2.949 131 H HA 0.553 5.109 4.556 0.000 0.000 0.310 131 H C -1.189 174.088 175.328 -0.086 0.000 1.405 131 H CA -0.935 55.075 56.048 -0.062 0.000 1.253 131 H CB 1.539 31.267 29.762 -0.057 0.000 1.932 131 H HN 0.161 nan 8.280 nan 0.000 0.602 132 N N 0.385 119.086 118.700 0.002 0.000 2.533 132 N HA 0.063 4.803 4.740 0.000 0.000 0.289 132 N C -0.357 175.145 175.510 -0.015 0.000 1.103 132 N CA -0.290 52.720 53.050 -0.067 0.000 0.877 132 N CB 1.873 40.284 38.487 -0.127 0.000 1.419 132 N HN 0.526 nan 8.380 nan 0.000 0.517 133 D N 1.283 121.717 120.400 0.057 0.000 2.149 133 D HA -0.186 4.454 4.640 0.000 0.000 0.198 133 D C 0.635 176.930 176.300 -0.009 0.000 0.990 133 D CA 1.578 55.607 54.000 0.048 0.000 0.839 133 D CB 0.205 41.040 40.800 0.058 0.000 0.948 133 D HN 0.737 nan 8.370 nan 0.000 0.460 134 D N -0.423 119.960 120.400 -0.028 0.000 2.336 134 D HA -0.038 4.602 4.640 0.000 0.000 0.229 134 D C 1.386 177.656 176.300 -0.049 0.000 1.061 134 D CA 0.016 54.000 54.000 -0.027 0.000 0.875 134 D CB 0.323 41.112 40.800 -0.018 0.000 0.904 134 D HN 0.011 nan 8.370 nan 0.000 0.525 135 V N -0.122 119.721 119.914 -0.118 0.000 3.661 135 V HA 0.234 4.354 4.120 0.000 0.000 0.271 135 V C 0.455 176.440 176.094 -0.182 0.000 1.315 135 V CA -0.008 62.177 62.300 -0.191 0.000 1.072 135 V CB -0.013 31.575 31.823 -0.392 0.000 0.830 135 V HN 0.205 nan 8.190 nan 0.000 0.443 136 L N 0.799 121.949 121.223 -0.122 0.000 2.421 136 L HA 0.628 4.968 4.340 0.000 0.000 0.263 136 L C 0.700 177.608 176.870 0.065 0.000 1.122 136 L CA -0.077 54.767 54.840 0.007 0.000 0.804 136 L CB 0.845 42.919 42.059 0.025 0.000 1.150 136 L HN 0.171 nan 8.230 nan 0.000 0.457 137 A N 1.099 123.981 122.820 0.102 0.000 2.366 137 A HA 0.189 4.509 4.320 0.000 0.000 0.249 137 A C -0.270 177.359 177.584 0.076 0.000 1.084 137 A CA -0.598 51.476 52.037 0.061 0.000 0.794 137 A CB 0.089 19.102 19.000 0.022 0.000 1.034 137 A HN 0.817 nan 8.150 nan 0.000 0.491 138 D N 0.683 121.112 120.400 0.047 0.000 2.350 138 D HA -0.108 4.532 4.640 0.000 0.000 0.249 138 D C 0.958 177.329 176.300 0.120 0.000 1.119 138 D CA -0.548 53.504 54.000 0.086 0.000 0.886 138 D CB 0.504 41.336 40.800 0.052 0.000 1.195 138 D HN 0.815 nan 8.370 nan 0.000 0.437 139 W N 1.985 123.253 121.300 -0.053 0.000 2.279 139 W HA -0.308 4.352 4.660 0.000 0.000 0.298 139 W C 1.283 177.727 176.519 -0.126 0.000 1.228 139 W CA 1.017 58.314 57.345 -0.081 0.000 1.230 139 W CB 0.207 29.641 29.460 -0.043 0.000 1.138 139 W HN 0.478 nan 8.180 nan 0.000 0.532 140 Q N -0.270 119.476 119.800 -0.091 0.000 2.172 140 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 140 Q C 2.174 178.042 176.000 -0.221 0.000 0.964 140 Q CA 1.179 56.868 55.803 -0.191 0.000 0.855 140 Q CB -0.583 28.120 28.738 -0.058 0.000 0.918 140 Q HN 0.445 nan 8.270 nan 0.000 0.444 141 R N 0.086 120.473 120.500 -0.188 0.000 2.153 141 R HA -0.035 4.305 4.340 0.000 0.000 0.218 141 R C 1.622 177.761 176.300 -0.269 0.000 1.072 141 R CA 1.254 57.215 56.100 -0.231 0.000 0.990 141 R CB 0.245 30.364 30.300 -0.302 0.000 0.889 141 R HN 0.151 nan 8.270 nan 0.000 0.452 142 T N 0.180 114.512 114.554 -0.370 0.000 2.904 142 T HA -0.006 4.344 4.350 0.000 0.000 0.267 142 T C 1.724 175.789 174.700 -1.059 0.000 1.059 142 T CA 0.742 62.533 62.100 -0.514 0.000 1.137 142 T CB -0.062 68.516 68.868 -0.484 0.000 0.879 142 T HN 0.272 nan 8.240 nan 0.000 0.467 143 R N 0.480 120.263 120.500 -1.195 0.000 2.115 143 R HA 0.118 4.458 4.340 0.000 0.000 0.226 143 R C 1.596 177.536 176.300 -0.600 0.000 1.100 143 R CA 0.904 56.186 56.100 -1.364 0.000 0.980 143 R CB -0.040 29.760 30.300 -0.833 0.000 0.875 143 R HN 0.511 nan 8.270 nan 0.000 0.445 144 G N -0.869 107.773 108.800 -0.263 0.000 2.181 144 G HA2 -0.185 3.775 3.960 0.000 0.000 0.152 144 G HA3 -0.185 3.775 3.960 0.000 0.000 0.152 144 G C 0.546 175.434 174.900 -0.020 0.000 1.026 144 G CA 0.098 45.182 45.100 -0.027 0.000 0.699 144 G HN 0.393 nan 8.290 nan 0.000 0.497 145 A N 0.416 123.256 122.820 0.034 0.000 2.066 145 A HA 0.118 4.438 4.320 0.000 0.000 0.218 145 A C 2.001 179.622 177.584 0.061 0.000 1.157 145 A CA 2.062 54.108 52.037 0.016 0.000 0.670 145 A CB -0.584 18.410 19.000 -0.009 0.000 0.804 145 A HN 1.199 nan 8.150 nan 0.000 0.453 146 H N -1.254 117.784 119.070 -0.054 0.000 2.495 146 H HA 0.117 4.673 4.556 0.000 0.000 0.287 146 H C 1.767 177.096 175.328 0.002 0.000 1.033 146 H CA 1.123 57.148 56.048 -0.038 0.000 1.307 146 H CB -0.612 29.114 29.762 -0.059 0.000 1.401 146 H HN 0.469 nan 8.280 nan 0.000 0.555 147 I N 0.704 121.008 120.570 -0.444 0.000 2.584 147 I HA -0.022 4.148 4.170 0.000 0.000 0.255 147 I C 2.476 178.525 176.117 -0.112 0.000 1.145 147 I CA 0.792 61.922 61.300 -0.284 0.000 1.462 147 I CB -0.164 37.641 38.000 -0.324 0.000 1.102 147 I HN 0.303 nan 8.210 nan 0.000 0.433 148 A N -0.030 122.735 122.820 -0.090 0.000 1.930 148 A HA -0.136 4.184 4.320 0.000 0.000 0.215 148 A C 2.039 179.605 177.584 -0.030 0.000 1.176 148 A CA 1.112 53.109 52.037 -0.066 0.000 0.632 148 A CB -0.411 18.561 19.000 -0.046 0.000 0.819 148 A HN 0.441 nan 8.150 nan 0.000 0.445 149 E N -1.852 118.352 120.200 0.006 0.000 2.427 149 E HA -0.099 4.251 4.350 0.000 0.000 0.196 149 E C 1.339 177.997 176.600 0.096 0.000 1.028 149 E CA 0.484 56.905 56.400 0.035 0.000 0.864 149 E CB -0.077 29.646 29.700 0.038 0.000 0.813 149 E HN 0.737 nan 8.360 nan 0.000 0.514 150 Y N 0.953 121.205 120.300 -0.081 0.000 2.476 150 Y HA 0.005 4.555 4.550 0.000 0.000 0.283 150 Y C 1.640 177.481 175.900 -0.098 0.000 1.109 150 Y CA 0.541 58.593 58.100 -0.080 0.000 1.246 150 Y CB 0.388 38.791 38.460 -0.096 0.000 1.068 150 Y HN -0.072 nan 8.280 nan 0.000 0.552 151 D N -0.143 120.201 120.400 -0.093 0.000 2.355 151 D HA -0.112 4.528 4.640 0.000 0.000 0.218 151 D C 1.277 177.501 176.300 -0.126 0.000 1.004 151 D CA 0.421 54.304 54.000 -0.195 0.000 0.880 151 D CB 0.352 41.022 40.800 -0.216 0.000 0.911 151 D HN 0.357 nan 8.370 nan 0.000 0.528 152 E N 0.337 120.498 120.200 -0.065 0.000 2.216 152 E HA -0.028 4.322 4.350 0.000 0.000 0.192 152 E C 0.515 177.090 176.600 -0.041 0.000 0.988 152 E CA 0.563 56.937 56.400 -0.044 0.000 0.834 152 E CB 0.132 29.823 29.700 -0.016 0.000 0.772 152 E HN 0.223 nan 8.360 nan 0.000 0.479 153 Q N 0.578 120.354 119.800 -0.039 0.000 3.207 153 Q HA 0.115 4.455 4.340 0.000 0.000 0.335 153 Q C 0.166 176.102 176.000 -0.107 0.000 1.374 153 Q CA -0.473 55.308 55.803 -0.037 0.000 1.023 153 Q CB 0.502 29.256 28.738 0.028 0.000 1.576 153 Q HN 0.190 nan 8.270 nan 0.000 0.515 154 L N 0.796 121.958 121.223 -0.102 0.000 1.941 154 L HA -0.129 4.211 4.340 0.000 0.000 0.231 154 L C 1.570 178.380 176.870 -0.101 0.000 1.087 154 L CA 2.208 56.976 54.840 -0.120 0.000 1.668 154 L CB -0.224 41.776 42.059 -0.098 0.000 1.374 154 L HN 0.693 nan 8.230 nan 0.000 0.780 155 E N -1.959 118.197 120.200 -0.074 0.000 4.795 155 E HA -0.273 4.077 4.350 0.000 0.000 0.162 155 E C -0.167 176.397 176.600 -0.060 0.000 1.142 155 E CA 1.629 57.995 56.400 -0.057 0.000 2.419 155 E CB -0.894 28.777 29.700 -0.048 0.000 1.740 155 E HN 0.671 nan 8.360 nan 0.000 0.493 156 E N 0.491 120.644 120.200 -0.079 0.000 2.293 156 E HA 0.431 4.781 4.350 0.000 0.000 0.270 156 E C -2.712 173.826 176.600 -0.104 0.000 0.879 156 E CA -2.025 54.330 56.400 -0.076 0.000 0.756 156 E CB 2.203 31.861 29.700 -0.068 0.000 1.208 156 E HN -0.026 nan 8.360 nan 0.000 0.428 157 P HA 0.005 nan 4.420 nan 0.000 0.271 157 P C 0.141 177.372 177.300 -0.116 0.000 1.218 157 P CA -0.281 62.761 63.100 -0.097 0.000 0.780 157 P CB 0.694 32.367 31.700 -0.045 0.000 0.901 158 L N 3.117 124.226 121.223 -0.190 0.000 2.095 158 L HA 0.075 4.415 4.340 0.000 0.000 0.204 158 L C 0.188 177.066 176.870 0.012 0.000 1.080 158 L CA 1.672 56.383 54.840 -0.215 0.000 0.759 158 L CB -0.647 41.155 42.059 -0.428 0.000 0.914 158 L HN 0.227 nan 8.230 nan 0.000 0.439 159 Y N -0.513 119.761 120.300 -0.043 0.000 2.320 159 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 159 Y C 1.614 177.502 175.900 -0.020 0.000 1.055 159 Y CA -0.665 57.424 58.100 -0.018 0.000 1.143 159 Y CB 1.266 39.738 38.460 0.020 0.000 1.193 159 Y HN -0.014 nan 8.280 nan 0.000 0.477 160 S N 2.360 118.144 115.700 0.139 0.000 2.336 160 S HA 0.070 4.541 4.470 0.000 0.000 0.216 160 S C 1.044 175.673 174.600 0.049 0.000 1.032 160 S CA 0.702 58.939 58.200 0.061 0.000 0.973 160 S CB -0.540 62.677 63.200 0.028 0.000 0.888 160 S HN 0.908 nan 8.310 nan 0.000 0.455 161 G N 1.448 110.262 108.800 0.023 0.000 2.442 161 G HA2 0.229 4.189 3.960 0.000 0.000 0.249 161 G HA3 0.229 4.189 3.960 0.000 0.000 0.249 161 G C -0.780 174.154 174.900 0.057 0.000 1.263 161 G CA -0.397 44.710 45.100 0.012 0.000 0.846 161 G HN 0.443 nan 8.290 nan 0.000 0.555 162 D N 1.803 122.237 120.400 0.057 0.000 2.344 162 D HA 0.053 4.694 4.640 0.000 0.000 0.253 162 D C 0.113 176.493 176.300 0.134 0.000 1.255 162 D CA -0.221 53.828 54.000 0.083 0.000 0.894 162 D CB 0.487 41.312 40.800 0.042 0.000 1.067 162 D HN 0.179 nan 8.370 nan 0.000 0.492 163 F N 4.023 123.970 119.950 -0.004 0.000 2.399 163 F HA 0.107 4.634 4.527 0.000 0.000 0.282 163 F C -0.207 175.600 175.800 0.011 0.000 1.027 163 F CA 0.408 58.388 58.000 -0.032 0.000 1.333 163 F CB 0.297 39.260 39.000 -0.062 0.000 1.132 163 F HN 0.368 nan 8.300 nan 0.000 0.590 164 D N -1.207 119.122 120.400 -0.118 0.000 2.769 164 D HA 0.423 5.063 4.640 0.000 0.000 0.309 164 D C 0.074 176.319 176.300 -0.091 0.000 1.315 164 D CA 0.008 53.875 54.000 -0.222 0.000 0.780 164 D CB 0.570 41.087 40.800 -0.471 0.000 1.312 164 D HN 0.150 nan 8.370 nan 0.000 0.437 165 A N -0.172 122.580 122.820 -0.112 0.000 1.884 165 A HA 0.556 4.876 4.320 0.000 0.000 0.212 165 A C 1.867 179.378 177.584 -0.122 0.000 1.265 165 A CA 1.371 53.353 52.037 -0.092 0.000 0.626 165 A CB -1.003 17.951 19.000 -0.077 0.000 0.943 165 A HN 0.842 nan 8.150 nan 0.000 0.466 166 A N -0.567 122.179 122.820 -0.124 0.000 2.238 166 A HA 0.367 4.687 4.320 0.000 0.000 0.208 166 A C -0.289 177.215 177.584 -0.133 0.000 1.177 166 A CA 0.512 52.476 52.037 -0.121 0.000 0.804 166 A CB -0.404 18.541 19.000 -0.092 0.000 0.823 166 A HN 0.496 nan 8.150 nan 0.000 0.482 167 D N -1.694 118.613 120.400 -0.155 0.000 10.532 167 D HA -0.132 4.508 4.640 0.000 0.000 0.323 167 D C -0.822 175.436 176.300 -0.070 0.000 3.008 167 D CA 1.016 54.947 54.000 -0.116 0.000 2.668 167 D CB -0.518 40.198 40.800 -0.139 0.000 1.147 167 D HN 0.304 nan 8.370 nan 0.000 0.894 168 L N 3.685 124.891 121.223 -0.028 0.000 2.301 168 L HA 0.318 4.658 4.340 0.000 0.000 0.278 168 L C -1.520 175.452 176.870 0.171 0.000 1.022 168 L CA -1.553 53.309 54.840 0.035 0.000 0.854 168 L CB 1.666 43.708 42.059 -0.027 0.000 1.226 168 L HN 0.157 nan 8.230 nan 0.000 0.429 169 P HA 0.027 nan 4.420 nan 0.000 0.249 169 P C 0.703 178.134 177.300 0.217 0.000 1.229 169 P CA 0.325 63.513 63.100 0.147 0.000 0.788 169 P CB 0.451 32.167 31.700 0.027 0.000 1.072 170 E N -1.958 118.352 120.200 0.184 0.000 2.358 170 E HA -0.137 4.213 4.350 0.000 0.000 0.195 170 E C 1.577 178.312 176.600 0.225 0.000 1.010 170 E CA 0.703 57.204 56.400 0.167 0.000 0.856 170 E CB -0.649 29.102 29.700 0.085 0.000 0.795 170 E HN 0.444 nan 8.360 nan 0.000 0.504 171 H N -1.510 117.697 119.070 0.228 0.000 2.462 171 H HA -0.034 4.522 4.556 0.000 0.000 0.292 171 H C 1.561 177.162 175.328 0.455 0.000 1.049 171 H CA 0.968 57.184 56.048 0.279 0.000 1.334 171 H CB 0.093 29.993 29.762 0.230 0.000 1.404 171 H HN 0.226 nan 8.280 nan 0.000 0.544 172 F N 1.235 121.472 119.950 0.479 0.000 2.113 172 F HA -0.146 4.381 4.527 0.000 0.000 0.297 172 F C 1.585 177.518 175.800 0.221 0.000 1.103 172 F CA 1.841 60.076 58.000 0.392 0.000 1.248 172 F CB -0.209 38.903 39.000 0.187 0.000 0.999 172 F HN 0.143 nan 8.300 nan 0.000 0.475 173 D N 0.271 120.840 120.400 0.281 0.000 2.123 173 D HA -0.188 4.452 4.640 0.000 0.000 0.196 173 D C 2.034 178.373 176.300 0.065 0.000 0.992 173 D CA 1.824 55.908 54.000 0.140 0.000 0.833 173 D CB -0.339 40.574 40.800 0.188 0.000 0.954 173 D HN 0.479 nan 8.370 nan 0.000 0.455 174 E N -0.536 119.723 120.200 0.098 0.000 2.204 174 E HA -0.082 4.268 4.350 0.000 0.000 0.194 174 E C 1.729 178.375 176.600 0.077 0.000 0.989 174 E CA 0.239 56.674 56.400 0.057 0.000 0.824 174 E CB 0.104 29.795 29.700 -0.015 0.000 0.756 174 E HN 0.194 nan 8.360 nan 0.000 0.477 175 L N 0.303 121.599 121.223 0.121 0.000 2.202 175 L HA 0.009 4.349 4.340 0.000 0.000 0.205 175 L C 2.321 179.161 176.870 -0.050 0.000 1.083 175 L CA 0.953 55.855 54.840 0.103 0.000 0.790 175 L CB 0.023 42.210 42.059 0.214 0.000 0.942 175 L HN -0.111 nan 8.230 nan 0.000 0.452 176 R N -0.566 119.839 120.500 -0.159 0.000 2.148 176 R HA -0.198 4.142 4.340 0.000 0.000 0.227 176 R C 2.080 178.354 176.300 -0.044 0.000 1.103 176 R CA 1.356 57.369 56.100 -0.145 0.000 0.983 176 R CB 0.090 30.247 30.300 -0.238 0.000 0.874 176 R HN 0.337 nan 8.270 nan 0.000 0.451 177 E N -0.497 119.692 120.200 -0.018 0.000 2.072 177 E HA -0.115 4.235 4.350 0.000 0.000 0.191 177 E C 1.423 178.026 176.600 0.004 0.000 0.985 177 E CA 2.087 58.492 56.400 0.009 0.000 0.801 177 E CB 0.009 29.724 29.700 0.025 0.000 0.750 177 E HN 0.231 nan 8.360 nan 0.000 0.452 178 T N 0.554 115.111 114.554 0.005 0.000 2.857 178 T HA -0.039 4.311 4.350 0.000 0.000 0.266 178 T C 1.792 176.465 174.700 -0.044 0.000 1.048 178 T CA 1.084 63.191 62.100 0.010 0.000 1.139 178 T CB -0.127 68.777 68.868 0.059 0.000 0.874 178 T HN 0.112 nan 8.240 nan 0.000 0.455 179 L N -0.070 121.099 121.223 -0.090 0.000 2.131 179 L HA 0.106 4.446 4.340 0.000 0.000 0.206 179 L C 2.117 178.929 176.870 -0.097 0.000 1.087 179 L CA 0.540 55.288 54.840 -0.153 0.000 0.767 179 L CB -0.359 41.584 42.059 -0.193 0.000 0.917 179 L HN 0.176 nan 8.230 nan 0.000 0.441 180 L N -0.321 120.871 121.223 -0.052 0.000 2.465 180 L HA -0.048 4.292 4.340 0.000 0.000 0.224 180 L C 0.634 177.491 176.870 -0.022 0.000 1.145 180 L CA 0.787 55.610 54.840 -0.029 0.000 0.834 180 L CB -0.555 41.503 42.059 -0.003 0.000 0.944 180 L HN 0.134 nan 8.230 nan 0.000 0.451 181 D N -1.274 119.113 120.400 -0.021 0.000 2.425 181 D HA 0.122 4.762 4.640 0.000 0.000 0.247 181 D C 1.565 177.858 176.300 -0.013 0.000 1.147 181 D CA 0.681 54.675 54.000 -0.009 0.000 0.879 181 D CB 1.349 42.150 40.800 0.001 0.000 1.179 181 D HN 0.122 nan 8.370 nan 0.000 0.456 182 G N 3.130 111.927 108.800 -0.006 0.000 2.462 182 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 182 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 182 G C 0.936 175.836 174.900 -0.000 0.000 1.121 182 G CA 0.852 45.948 45.100 -0.006 0.000 0.758 182 G HN 0.556 nan 8.290 nan 0.000 0.559 183 D N -0.311 120.093 120.400 0.007 0.000 2.036 183 D HA 0.037 4.678 4.640 0.000 0.000 0.236 183 D C 1.165 177.478 176.300 0.022 0.000 0.976 183 D CA 0.540 54.550 54.000 0.016 0.000 0.918 183 D CB -0.079 40.735 40.800 0.024 0.000 1.094 183 D HN 0.190 nan 8.370 nan 0.000 0.459 184 I N 0.787 121.379 120.570 0.036 0.000 3.414 184 I HA -0.300 3.870 4.170 0.000 0.000 0.126 184 I C -0.772 175.397 176.117 0.086 0.000 0.960 184 I CA 0.522 61.860 61.300 0.063 0.000 2.754 184 I CB 0.366 38.368 38.000 0.004 0.000 1.064 184 I HN 0.231 nan 8.210 nan 0.000 0.345 185 E N 8.182 128.475 120.200 0.154 0.000 1.941 185 E HA 0.310 4.660 4.350 0.000 0.000 0.275 185 E C -0.173 176.560 176.600 0.222 0.000 1.113 185 E CA -0.406 56.081 56.400 0.144 0.000 0.878 185 E CB 0.560 30.327 29.700 0.111 0.000 1.070 185 E HN 0.374 nan 8.360 nan 0.000 0.399 186 L N 0.000 121.303 121.223 0.134 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.916 54.840 0.126 0.000 0.813 186 L CB 0.000 42.080 42.059 0.035 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502