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 3cpw_1_M 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 0.000 177.350 177.584 -0.390 0.000 1.274 1 A CA 0.000 51.772 52.037 -0.442 0.000 0.836 1 A CB 0.000 18.601 19.000 -0.665 0.000 0.831 2 T N 0.343 114.549 114.554 -0.581 0.000 2.737 2 T HA 0.390 4.740 4.350 0.000 0.000 0.265 2 T C 1.057 175.708 174.700 -0.082 0.000 1.038 2 T CA 1.899 63.851 62.100 -0.247 0.000 1.144 2 T CB -0.240 68.537 68.868 -0.151 0.000 0.866 2 T HN 1.472 nan 8.240 nan 0.000 0.434 3 G N -0.155 108.643 108.800 -0.003 0.000 2.634 3 G HA2 0.456 4.416 3.960 0.000 0.000 0.309 3 G HA3 0.456 4.416 3.960 0.000 0.000 0.309 3 G C -2.379 172.569 174.900 0.080 0.000 1.299 3 G CA -0.784 44.338 45.100 0.037 0.000 0.798 3 G HN -0.160 nan 8.290 nan 0.000 0.490 4 P HA -0.003 nan 4.420 nan 0.000 0.216 4 P C 1.682 179.022 177.300 0.066 0.000 1.153 4 P CA 0.795 63.927 63.100 0.053 0.000 0.848 4 P CB 0.223 31.942 31.700 0.032 0.000 0.787 5 R N -1.931 118.611 120.500 0.069 0.000 2.276 5 R HA -0.034 4.306 4.340 0.000 0.000 0.203 5 R C 0.530 176.869 176.300 0.065 0.000 1.017 5 R CA -0.098 56.033 56.100 0.052 0.000 1.010 5 R CB -0.569 29.755 30.300 0.040 0.000 0.900 5 R HN 0.136 nan 8.270 nan 0.000 0.469 6 Y N 1.457 121.754 120.300 -0.004 0.000 2.597 6 Y HA -0.046 4.504 4.550 0.000 0.000 0.336 6 Y C -0.253 175.643 175.900 -0.007 0.000 1.216 6 Y CA 0.280 58.378 58.100 -0.004 0.000 1.463 6 Y CB 0.517 38.975 38.460 -0.004 0.000 1.303 6 Y HN -0.219 nan 8.280 nan 0.000 0.576 7 K N 4.727 124.698 120.400 -0.715 0.000 2.339 7 K HA 0.492 4.813 4.320 0.000 0.000 0.264 7 K C -2.019 174.308 176.600 -0.455 0.000 0.986 7 K CA -0.522 55.506 56.287 -0.433 0.000 0.866 7 K CB 0.734 33.042 32.500 -0.321 0.000 1.103 7 K HN 0.431 nan 8.250 nan 0.000 0.441 8 V N 7.179 127.024 119.914 -0.115 0.000 2.407 8 V HA 0.398 4.518 4.120 0.000 0.000 0.278 8 V C -1.899 174.176 176.094 -0.031 0.000 1.037 8 V CA -1.848 60.462 62.300 0.017 0.000 0.900 8 V CB 1.086 32.977 31.823 0.113 0.000 0.983 8 V HN 0.824 nan 8.190 nan 0.000 0.459 9 P HA 0.150 nan 4.420 nan 0.000 0.270 9 P C -0.020 177.254 177.300 -0.043 0.000 1.227 9 P CA -0.221 62.856 63.100 -0.038 0.000 0.788 9 P CB 0.360 32.056 31.700 -0.006 0.000 0.926 10 M N 1.340 120.882 119.600 -0.096 0.000 2.249 10 M HA 0.037 4.517 4.480 0.000 0.000 0.340 10 M C 1.979 178.266 176.300 -0.021 0.000 1.166 10 M CA 0.378 55.609 55.300 -0.115 0.000 1.115 10 M CB 0.213 32.626 32.600 -0.311 0.000 1.606 10 M HN 0.400 nan 8.290 nan 0.000 0.448 11 R N 1.902 122.406 120.500 0.007 0.000 2.136 11 R HA -0.203 4.137 4.340 0.000 0.000 0.242 11 R C 1.697 178.044 176.300 0.079 0.000 1.131 11 R CA 2.104 58.229 56.100 0.042 0.000 0.937 11 R CB -0.076 30.249 30.300 0.041 0.000 0.863 11 R HN 0.604 nan 8.270 nan 0.000 0.435 12 R N -0.249 120.332 120.500 0.136 0.000 2.377 12 R HA -0.116 4.224 4.340 0.000 0.000 0.207 12 R C 2.013 178.437 176.300 0.208 0.000 1.075 12 R CA 0.726 56.933 56.100 0.179 0.000 1.035 12 R CB -0.069 30.371 30.300 0.234 0.000 0.857 12 R HN 0.100 nan 8.270 nan 0.000 0.475 13 R N 1.020 121.628 120.500 0.181 0.000 2.105 13 R HA 0.044 4.384 4.340 0.000 0.000 0.214 13 R C 1.865 178.218 176.300 0.088 0.000 1.091 13 R CA 1.076 57.266 56.100 0.151 0.000 1.007 13 R CB 0.029 30.387 30.300 0.097 0.000 0.912 13 R HN 0.028 nan 8.270 nan 0.000 0.450 14 R N 0.718 121.257 120.500 0.066 0.000 2.070 14 R HA -0.076 4.264 4.340 0.000 0.000 0.233 14 R C 1.881 178.212 176.300 0.051 0.000 1.137 14 R CA 1.880 58.012 56.100 0.054 0.000 0.945 14 R CB -0.453 29.876 30.300 0.048 0.000 0.845 14 R HN 0.362 nan 8.270 nan 0.000 0.430 15 E N 0.810 121.042 120.200 0.054 0.000 2.463 15 E HA -0.056 4.294 4.350 0.000 0.000 0.201 15 E C 0.443 177.068 176.600 0.042 0.000 1.045 15 E CA 0.462 56.889 56.400 0.045 0.000 0.872 15 E CB -0.076 29.650 29.700 0.045 0.000 0.797 15 E HN 0.420 nan 8.360 nan 0.000 0.538 16 A N 1.344 124.195 122.820 0.052 0.000 2.687 16 A HA -0.299 4.021 4.320 0.000 0.000 0.299 16 A C 1.086 178.688 177.584 0.030 0.000 1.497 16 A CA 1.349 53.412 52.037 0.044 0.000 0.751 16 A CB -1.666 17.354 19.000 0.033 0.000 1.048 16 A HN 0.427 nan 8.150 nan 0.000 0.464 17 R N -1.308 119.211 120.500 0.031 0.000 2.369 17 R HA 0.143 4.483 4.340 0.000 0.000 0.210 17 R C -0.098 176.185 176.300 -0.029 0.000 0.881 17 R CA 0.889 56.992 56.100 0.005 0.000 1.031 17 R CB 0.601 30.906 30.300 0.008 0.000 1.184 17 R HN 0.449 nan 8.270 nan 0.000 0.581 18 T N 1.058 115.593 114.554 -0.032 0.000 2.841 18 T HA 0.110 4.460 4.350 0.000 0.000 0.285 18 T C -1.342 173.280 174.700 -0.129 0.000 0.991 18 T CA -0.653 61.348 62.100 -0.166 0.000 0.966 18 T CB 2.286 70.914 68.868 -0.400 0.000 0.962 18 T HN -0.077 nan 8.240 nan 0.000 0.438 19 D N 2.283 122.607 120.400 -0.126 0.000 2.441 19 D HA 0.145 4.785 4.640 0.000 0.000 0.221 19 D C 0.313 176.574 176.300 -0.065 0.000 1.156 19 D CA -0.433 53.561 54.000 -0.010 0.000 0.896 19 D CB 0.370 41.178 40.800 0.014 0.000 1.028 19 D HN 0.495 nan 8.370 nan 0.000 0.509 20 Y N 1.970 122.279 120.300 0.014 0.000 2.333 20 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 20 Y C 2.376 178.232 175.900 -0.073 0.000 1.144 20 Y CA 1.038 59.113 58.100 -0.042 0.000 1.228 20 Y CB -0.051 38.358 38.460 -0.086 0.000 0.985 20 Y HN 0.615 nan 8.280 nan 0.000 0.542 21 H N -0.444 118.701 119.070 0.125 0.000 2.357 21 H HA -0.181 4.375 4.556 0.000 0.000 0.301 21 H C 2.138 177.487 175.328 0.035 0.000 1.082 21 H CA 1.825 57.915 56.048 0.071 0.000 1.342 21 H CB -0.108 29.686 29.762 0.053 0.000 1.389 21 H HN 0.450 nan 8.280 nan 0.000 0.511 22 Q N 0.996 120.872 119.800 0.126 0.000 2.123 22 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 22 Q C 2.446 178.454 176.000 0.013 0.000 0.966 22 Q CA 0.914 56.752 55.803 0.057 0.000 0.845 22 Q CB 0.178 28.933 28.738 0.029 0.000 0.907 22 Q HN 0.236 nan 8.270 nan 0.000 0.439 23 R N 0.097 120.580 120.500 -0.029 0.000 2.080 23 R HA -0.208 4.133 4.340 0.000 0.000 0.236 23 R C 2.305 178.593 176.300 -0.021 0.000 1.137 23 R CA 1.626 57.687 56.100 -0.065 0.000 0.943 23 R CB -0.530 29.671 30.300 -0.166 0.000 0.846 23 R HN 0.342 nan 8.270 nan 0.000 0.431 24 L N 1.097 122.321 121.223 0.002 0.000 1.970 24 L HA -0.169 4.171 4.340 0.000 0.000 0.212 24 L C 2.233 179.112 176.870 0.015 0.000 1.071 24 L CA 1.957 56.803 54.840 0.011 0.000 0.751 24 L CB -0.620 41.444 42.059 0.007 0.000 0.889 24 L HN 0.126 nan 8.230 nan 0.000 0.432 25 R N -1.229 119.287 120.500 0.028 0.000 2.117 25 R HA -0.195 4.145 4.340 0.000 0.000 0.243 25 R C 2.096 178.406 176.300 0.017 0.000 1.143 25 R CA 1.484 57.600 56.100 0.028 0.000 0.968 25 R CB -0.555 29.768 30.300 0.040 0.000 0.863 25 R HN 0.280 nan 8.270 nan 0.000 0.444 26 L N 0.407 121.636 121.223 0.010 0.000 1.994 26 L HA -0.120 4.220 4.340 0.000 0.000 0.208 26 L C 2.002 178.874 176.870 0.002 0.000 1.071 26 L CA 1.678 56.520 54.840 0.004 0.000 0.745 26 L CB -0.881 41.174 42.059 -0.007 0.000 0.892 26 L HN 0.230 nan 8.230 nan 0.000 0.431 27 L N -0.743 120.479 121.223 -0.001 0.000 2.261 27 L HA -0.225 4.115 4.340 0.000 0.000 0.216 27 L C 2.465 179.337 176.870 0.003 0.000 1.114 27 L CA 0.743 55.583 54.840 -0.000 0.000 0.777 27 L CB -0.627 41.432 42.059 -0.000 0.000 0.910 27 L HN 0.284 nan 8.230 nan 0.000 0.440 28 K N 0.291 120.694 120.400 0.006 0.000 2.152 28 K HA -0.163 4.157 4.320 0.000 0.000 0.206 28 K C 2.342 178.945 176.600 0.005 0.000 1.048 28 K CA 1.725 58.016 56.287 0.007 0.000 0.933 28 K CB -0.393 32.113 32.500 0.010 0.000 0.721 28 K HN 0.488 nan 8.250 nan 0.000 0.447 29 S N -0.094 115.609 115.700 0.005 0.000 2.383 29 S HA -0.120 4.350 4.470 0.000 0.000 0.229 29 S C 1.689 176.291 174.600 0.002 0.000 1.030 29 S CA 1.390 59.592 58.200 0.004 0.000 1.002 29 S CB -0.641 62.562 63.200 0.004 0.000 0.829 29 S HN 0.476 nan 8.310 nan 0.000 0.467 30 G N 0.830 109.631 108.800 0.002 0.000 2.143 30 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 30 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 30 G C -0.082 174.818 174.900 -0.000 0.000 0.981 30 G CA 0.466 45.566 45.100 0.001 0.000 0.665 30 G HN 0.663 nan 8.290 nan 0.000 0.528 31 K N 0.124 120.524 120.400 0.000 0.000 2.238 31 K HA 0.575 4.895 4.320 0.000 0.000 0.239 31 K C -2.601 173.998 176.600 -0.002 0.000 0.987 31 K CA -2.176 54.110 56.287 -0.000 0.000 0.857 31 K CB 1.592 34.093 32.500 0.002 0.000 1.154 31 K HN -0.046 nan 8.250 nan 0.000 0.439 32 P HA 0.139 nan 4.420 nan 0.000 0.271 32 P C -0.960 176.336 177.300 -0.006 0.000 1.218 32 P CA -0.181 62.915 63.100 -0.006 0.000 0.780 32 P CB 0.617 32.312 31.700 -0.008 0.000 0.901 33 R N 1.411 121.905 120.500 -0.010 0.000 2.486 33 R HA 0.485 4.825 4.340 0.000 0.000 0.286 33 R C -0.516 175.776 176.300 -0.014 0.000 0.999 33 R CA -0.968 55.125 56.100 -0.010 0.000 0.993 33 R CB 0.653 30.944 30.300 -0.016 0.000 1.084 33 R HN 0.335 nan 8.270 nan 0.000 0.487 34 L N 3.556 124.772 121.223 -0.011 0.000 2.353 34 L HA 0.225 4.565 4.340 0.000 0.000 0.269 34 L C -0.924 175.933 176.870 -0.021 0.000 1.085 34 L CA -0.354 54.476 54.840 -0.017 0.000 0.938 34 L CB 1.131 43.182 42.059 -0.012 0.000 1.312 34 L HN 0.326 nan 8.230 nan 0.000 0.429 35 V N 4.852 124.749 119.914 -0.028 0.000 2.390 35 V HA 0.318 4.438 4.120 0.000 0.000 0.260 35 V C 0.987 177.055 176.094 -0.042 0.000 1.043 35 V CA 0.172 62.451 62.300 -0.034 0.000 1.047 35 V CB -0.169 31.633 31.823 -0.035 0.000 1.066 35 V HN 0.828 nan 8.190 nan 0.000 0.481 36 A N 7.655 130.449 122.820 -0.044 0.000 2.252 36 A HA 0.819 5.139 4.320 0.000 0.000 0.309 36 A C 0.081 177.627 177.584 -0.064 0.000 1.285 36 A CA -0.625 51.379 52.037 -0.055 0.000 0.900 36 A CB 0.433 19.403 19.000 -0.051 0.000 1.157 36 A HN 0.655 nan 8.150 nan 0.000 0.536 37 R N 1.600 122.059 120.500 -0.069 0.000 2.867 37 R HA 0.650 4.990 4.340 0.000 0.000 0.268 37 R C -0.856 175.402 176.300 -0.070 0.000 1.014 37 R CA -0.568 55.494 56.100 -0.064 0.000 0.946 37 R CB 2.000 32.269 30.300 -0.052 0.000 1.208 37 R HN 0.834 nan 8.270 nan 0.000 0.477 38 K N -0.204 120.164 120.400 -0.054 0.000 2.433 38 K HA 0.640 4.960 4.320 0.000 0.000 0.252 38 K C -0.610 175.978 176.600 -0.019 0.000 1.015 38 K CA -0.722 55.538 56.287 -0.044 0.000 0.860 38 K CB 2.423 34.899 32.500 -0.041 0.000 1.359 38 K HN 0.455 nan 8.250 nan 0.000 0.452 39 S N -0.641 115.058 115.700 -0.002 0.000 2.685 39 S HA 0.250 4.720 4.470 0.000 0.000 0.282 39 S C 0.042 174.646 174.600 0.007 0.000 1.159 39 S CA -0.698 57.515 58.200 0.022 0.000 0.833 39 S CB 1.139 64.384 63.200 0.075 0.000 1.151 39 S HN 0.653 nan 8.310 nan 0.000 0.485 40 N N 1.197 119.900 118.700 0.006 0.000 2.223 40 N HA -0.012 4.728 4.740 0.000 0.000 0.185 40 N C 0.959 176.444 175.510 -0.042 0.000 1.016 40 N CA 1.266 54.309 53.050 -0.011 0.000 0.863 40 N CB -0.089 38.395 38.487 -0.005 0.000 0.983 40 N HN 0.516 nan 8.380 nan 0.000 0.429 41 K N -1.194 119.158 120.400 -0.079 0.000 2.370 41 K HA 0.137 4.457 4.320 0.000 0.000 0.194 41 K C 0.167 176.540 176.600 -0.378 0.000 1.070 41 K CA 0.238 56.382 56.287 -0.238 0.000 0.998 41 K CB 0.682 32.982 32.500 -0.334 0.000 0.911 41 K HN 0.180 nan 8.250 nan 0.000 0.533 42 H N -0.616 118.467 119.070 0.021 0.000 2.864 42 H HA 0.448 5.004 4.556 0.000 0.000 0.354 42 H C -1.038 174.212 175.328 -0.130 0.000 1.208 42 H CA -0.803 55.227 56.048 -0.031 0.000 1.191 42 H CB 2.162 31.944 29.762 0.033 0.000 1.889 42 H HN -0.304 nan 8.280 nan 0.000 0.574 43 V N 1.550 121.418 119.914 -0.075 0.000 2.569 43 V HA 0.303 4.423 4.120 0.000 0.000 0.301 43 V C -0.261 175.657 176.094 -0.294 0.000 1.044 43 V CA -0.684 61.527 62.300 -0.148 0.000 0.874 43 V CB 2.505 34.279 31.823 -0.081 0.000 1.002 43 V HN 0.638 nan 8.190 nan 0.000 0.424 44 R N 3.933 124.278 120.500 -0.258 0.000 2.637 44 R HA 0.889 5.229 4.340 0.000 0.000 0.291 44 R C -0.836 175.389 176.300 -0.125 0.000 0.963 44 R CA -0.297 55.661 56.100 -0.236 0.000 0.901 44 R CB 1.975 32.152 30.300 -0.206 0.000 1.160 44 R HN 0.800 nan 8.270 nan 0.000 0.457 45 A N 3.999 126.761 122.820 -0.097 0.000 2.385 45 A HA 0.398 4.718 4.320 0.000 0.000 0.290 45 A C -1.303 176.249 177.584 -0.054 0.000 1.094 45 A CA -0.705 51.287 52.037 -0.074 0.000 0.729 45 A CB 1.510 20.459 19.000 -0.085 0.000 1.194 45 A HN 0.776 nan 8.150 nan 0.000 0.442 46 Q N 1.144 120.918 119.800 -0.043 0.000 2.348 46 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 46 Q C -1.156 174.826 176.000 -0.030 0.000 1.067 46 Q CA -0.674 55.110 55.803 -0.031 0.000 0.839 46 Q CB 2.753 31.477 28.738 -0.023 0.000 1.354 46 Q HN 0.676 nan 8.270 nan 0.000 0.447 47 L N 2.482 123.689 121.223 -0.026 0.000 2.313 47 L HA 0.435 4.775 4.340 0.000 0.000 0.273 47 L C -1.029 175.830 176.870 -0.018 0.000 1.028 47 L CA -0.687 54.140 54.840 -0.023 0.000 0.871 47 L CB 1.187 43.232 42.059 -0.023 0.000 1.242 47 L HN 0.382 nan 8.230 nan 0.000 0.434 48 V N 1.915 121.818 119.914 -0.018 0.000 2.539 48 V HA 0.466 4.586 4.120 0.000 0.000 0.292 48 V C 0.384 176.471 176.094 -0.013 0.000 1.045 48 V CA -0.283 62.008 62.300 -0.015 0.000 0.945 48 V CB 1.794 33.605 31.823 -0.019 0.000 0.993 48 V HN 0.653 nan 8.190 nan 0.000 0.464 49 T N 3.337 117.885 114.554 -0.010 0.000 2.924 49 T HA 0.633 4.983 4.350 0.000 0.000 0.291 49 T C -0.836 173.860 174.700 -0.006 0.000 1.045 49 T CA -0.471 61.624 62.100 -0.007 0.000 1.015 49 T CB 1.400 70.264 68.868 -0.006 0.000 1.103 49 T HN 0.376 nan 8.240 nan 0.000 0.496 50 L N 2.219 123.440 121.223 -0.004 0.000 2.418 50 L HA 0.775 5.115 4.340 0.000 0.000 0.265 50 L C 0.666 177.536 176.870 0.000 0.000 1.143 50 L CA 0.614 55.453 54.840 -0.001 0.000 0.809 50 L CB 1.008 43.067 42.059 0.000 0.000 1.124 50 L HN 0.853 nan 8.230 nan 0.000 0.456 51 G N 2.050 110.852 108.800 0.003 0.000 2.692 51 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 51 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 51 G C -2.404 172.499 174.900 0.005 0.000 1.423 51 G CA -0.598 44.504 45.100 0.003 0.000 0.843 51 G HN 0.450 nan 8.290 nan 0.000 0.486 52 P HA -0.048 nan 4.420 nan 0.000 0.218 52 P C 0.943 178.247 177.300 0.007 0.000 1.148 52 P CA 1.066 64.169 63.100 0.005 0.000 0.822 52 P CB 0.332 32.034 31.700 0.003 0.000 0.784 53 N N -1.565 117.139 118.700 0.007 0.000 2.177 53 N HA 0.285 5.025 4.740 0.000 0.000 0.218 53 N C 0.747 176.264 175.510 0.011 0.000 1.182 53 N CA 0.593 53.648 53.050 0.009 0.000 0.882 53 N CB 1.687 40.178 38.487 0.007 0.000 1.052 53 N HN 0.148 nan 8.380 nan 0.000 0.519 54 G N 0.168 108.974 108.800 0.011 0.000 2.361 54 G HA2 -0.059 3.901 3.960 0.000 0.000 0.305 54 G HA3 -0.059 3.901 3.960 0.000 0.000 0.305 54 G C -1.888 173.016 174.900 0.007 0.000 1.367 54 G CA -0.831 44.276 45.100 0.012 0.000 0.951 54 G HN -0.104 nan 8.290 nan 0.000 0.615 55 D N 0.172 120.574 120.400 0.004 0.000 2.361 55 D HA 0.396 5.036 4.640 0.000 0.000 0.239 55 D C -0.524 175.774 176.300 -0.002 0.000 1.200 55 D CA 0.526 54.525 54.000 -0.002 0.000 0.915 55 D CB 0.891 41.686 40.800 -0.009 0.000 1.170 55 D HN 0.277 nan 8.370 nan 0.000 0.444 56 D N 0.359 120.757 120.400 -0.004 0.000 2.549 56 D HA 0.175 4.815 4.640 0.000 0.000 0.251 56 D C -0.664 175.632 176.300 -0.006 0.000 1.153 56 D CA -0.323 53.675 54.000 -0.004 0.000 0.861 56 D CB 1.547 42.345 40.800 -0.003 0.000 1.207 56 D HN 0.020 nan 8.370 nan 0.000 0.543 57 T N 2.747 117.297 114.554 -0.006 0.000 2.780 57 T HA 0.161 4.511 4.350 0.000 0.000 0.294 57 T C 1.397 176.093 174.700 -0.007 0.000 0.949 57 T CA -0.257 61.839 62.100 -0.008 0.000 1.074 57 T CB 1.018 69.881 68.868 -0.007 0.000 0.910 57 T HN 0.129 nan 8.240 nan 0.000 0.501 58 L N 2.564 123.782 121.223 -0.009 0.000 2.556 58 L HA 0.552 4.892 4.340 0.000 0.000 0.226 58 L C 0.991 177.855 176.870 -0.010 0.000 1.089 58 L CA 0.336 55.171 54.840 -0.008 0.000 0.864 58 L CB -0.111 41.942 42.059 -0.009 0.000 1.067 58 L HN 0.772 nan 8.230 nan 0.000 0.477 59 A N -1.291 121.521 122.820 -0.013 0.000 2.565 59 A HA 0.715 5.036 4.320 0.000 0.000 0.298 59 A C -0.550 177.023 177.584 -0.019 0.000 1.062 59 A CA -0.000 52.027 52.037 -0.015 0.000 0.723 59 A CB 0.980 19.968 19.000 -0.020 0.000 1.282 59 A HN 0.002 nan 8.150 nan 0.000 0.400 60 S N 0.088 115.778 115.700 -0.018 0.000 2.671 60 S HA 1.009 5.479 4.470 0.000 0.000 0.277 60 S C -0.549 174.038 174.600 -0.023 0.000 1.165 60 S CA -0.275 57.914 58.200 -0.020 0.000 0.822 60 S CB 1.687 64.884 63.200 -0.005 0.000 1.150 60 S HN 2.576 nan 8.310 nan 0.000 0.479 61 A N 0.988 123.793 122.820 -0.025 0.000 2.512 61 A HA 0.663 4.984 4.320 0.000 0.000 0.294 61 A C -1.442 176.136 177.584 -0.010 0.000 1.054 61 A CA -0.509 51.510 52.037 -0.030 0.000 0.756 61 A CB 0.989 19.938 19.000 -0.084 0.000 1.293 61 A HN 0.949 nan 8.150 nan 0.000 0.395 62 H N 1.846 120.868 119.070 -0.080 0.000 2.529 62 H HA 0.495 5.052 4.556 0.000 0.000 0.348 62 H C 1.347 176.618 175.328 -0.095 0.000 1.152 62 H CA 0.309 56.303 56.048 -0.090 0.000 1.202 62 H CB 2.366 32.061 29.762 -0.111 0.000 1.562 62 H HN 0.777 nan 8.280 nan 0.000 0.515 63 S N 2.225 117.902 115.700 -0.039 0.000 2.399 63 S HA -0.217 4.254 4.470 0.000 0.000 0.231 63 S C 2.126 176.857 174.600 0.219 0.000 1.022 63 S CA 1.322 59.563 58.200 0.068 0.000 0.983 63 S CB -0.423 62.841 63.200 0.108 0.000 0.803 63 S HN 0.665 nan 8.310 nan 0.000 0.480 64 S N 3.847 119.756 115.700 0.348 0.000 2.354 64 S HA -0.242 4.228 4.470 0.000 0.000 0.219 64 S C 1.561 176.208 174.600 0.077 0.000 1.035 64 S CA 1.388 59.616 58.200 0.048 0.000 1.037 64 S CB -1.357 61.578 63.200 -0.443 0.000 0.956 64 S HN 0.792 nan 8.310 nan 0.000 0.428 65 D N 1.121 121.547 120.400 0.043 0.000 2.370 65 D HA -0.015 4.625 4.640 0.000 0.000 0.256 65 D C 1.429 177.822 176.300 0.156 0.000 1.197 65 D CA 0.075 54.128 54.000 0.087 0.000 0.922 65 D CB -0.091 40.752 40.800 0.073 0.000 0.911 65 D HN 0.394 nan 8.370 nan 0.000 0.517 66 L N 0.855 122.146 121.223 0.114 0.000 2.202 66 L HA 0.181 4.521 4.340 0.000 0.000 0.205 66 L C 2.444 179.464 176.870 0.249 0.000 1.083 66 L CA 1.019 55.890 54.840 0.053 0.000 0.790 66 L CB -0.560 41.384 42.059 -0.191 0.000 0.942 66 L HN 0.090 nan 8.230 nan 0.000 0.452 67 A N -0.838 122.155 122.820 0.289 0.000 2.024 67 A HA -0.266 4.054 4.320 0.000 0.000 0.220 67 A C 2.175 179.903 177.584 0.238 0.000 1.164 67 A CA 1.578 53.796 52.037 0.302 0.000 0.643 67 A CB -0.720 18.408 19.000 0.213 0.000 0.806 67 A HN 0.576 nan 8.150 nan 0.000 0.451 68 E N -1.856 118.480 120.200 0.227 0.000 2.501 68 E HA -0.201 4.150 4.350 0.000 0.000 0.203 68 E C 0.166 176.742 176.600 -0.041 0.000 1.072 68 E CA 0.948 57.407 56.400 0.099 0.000 0.885 68 E CB -0.110 29.651 29.700 0.103 0.000 0.813 68 E HN 0.804 nan 8.360 nan 0.000 0.556 69 Y N -2.005 118.343 120.300 0.081 0.000 2.563 69 Y HA 0.343 4.893 4.550 0.000 0.000 0.250 69 Y C 1.092 177.067 175.900 0.126 0.000 1.126 69 Y CA 0.128 58.276 58.100 0.080 0.000 1.231 69 Y CB 1.833 40.326 38.460 0.055 0.000 1.288 69 Y HN 0.099 nan 8.280 nan 0.000 0.537 70 G N -1.377 107.595 108.800 0.286 0.000 2.173 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.142 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.142 70 G C -0.291 174.828 174.900 0.365 0.000 1.019 70 G CA -0.718 44.553 45.100 0.284 0.000 0.699 70 G HN 0.253 nan 8.290 nan 0.000 0.495 71 W N 1.601 122.936 121.300 0.059 0.000 2.345 71 W HA 0.577 5.237 4.660 0.000 0.000 0.308 71 W C 0.480 176.959 176.519 -0.067 0.000 1.273 71 W CA 0.100 57.389 57.345 -0.093 0.000 1.243 71 W CB 0.949 30.363 29.460 -0.077 0.000 1.260 71 W HN 0.274 nan 8.180 nan 0.000 0.509 72 E N 3.861 123.734 120.200 -0.544 0.000 2.693 72 E HA 0.284 4.634 4.350 0.000 0.000 0.214 72 E C -0.211 175.755 176.600 -1.058 0.000 0.990 72 E CA -0.021 56.075 56.400 -0.506 0.000 1.047 72 E CB 0.456 30.014 29.700 -0.237 0.000 1.039 72 E HN 0.360 nan 8.360 nan 0.000 0.475 73 A N 1.055 122.979 122.820 -1.495 0.000 2.309 73 A HA 0.706 5.026 4.320 0.000 0.000 0.317 73 A C -2.604 174.719 177.584 -0.435 0.000 1.134 73 A CA -1.545 49.771 52.037 -1.202 0.000 0.866 73 A CB 0.511 18.753 19.000 -1.263 0.000 1.329 73 A HN 0.020 nan 8.150 nan 0.000 0.477 74 P HA 0.138 nan 4.420 nan 0.000 0.270 74 P C 0.397 177.833 177.300 0.227 0.000 1.227 74 P CA 0.533 63.599 63.100 -0.055 0.000 0.788 74 P CB 0.406 32.006 31.700 -0.166 0.000 0.926 75 T N -3.348 111.290 114.554 0.140 0.000 3.252 75 T HA 0.362 4.712 4.350 0.000 0.000 0.286 75 T C 0.902 175.645 174.700 0.071 0.000 1.013 75 T CA -0.214 62.002 62.100 0.195 0.000 0.914 75 T CB -0.506 68.524 68.868 0.270 0.000 1.131 75 T HN 0.432 nan 8.240 nan 0.000 0.529 76 G N 1.906 110.731 108.800 0.042 0.000 4.331 76 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 76 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 76 G C -0.286 174.653 174.900 0.066 0.000 1.158 76 G CA -0.826 44.285 45.100 0.019 0.000 0.916 76 G HN 0.617 nan 8.290 nan 0.000 0.553 77 N N -1.701 117.067 118.700 0.113 0.000 2.701 77 N HA 0.452 5.192 4.740 0.000 0.000 0.290 77 N C 1.317 176.907 175.510 0.133 0.000 1.338 77 N CA -1.050 52.089 53.050 0.148 0.000 0.799 77 N CB 0.792 39.403 38.487 0.206 0.000 1.491 77 N HN -0.255 nan 8.380 nan 0.000 0.540 78 M N -0.731 118.960 119.600 0.151 0.000 2.082 78 M HA -0.054 4.427 4.480 0.000 0.000 0.258 78 M C -0.869 175.469 176.300 0.063 0.000 1.071 78 M CA 2.051 57.404 55.300 0.089 0.000 1.103 78 M CB -2.363 30.268 32.600 0.052 0.000 1.307 78 M HN 0.507 nan 8.290 nan 0.000 0.409 79 P HA -0.113 nan 4.420 nan 0.000 0.216 79 P C 1.901 179.267 177.300 0.109 0.000 1.150 79 P CA 1.630 64.713 63.100 -0.028 0.000 0.837 79 P CB -0.103 31.653 31.700 0.094 0.000 0.786 80 S N -0.727 115.010 115.700 0.061 0.000 2.351 80 S HA -0.224 4.247 4.470 0.000 0.000 0.220 80 S C 2.018 176.571 174.600 -0.077 0.000 1.035 80 S CA 1.700 59.826 58.200 -0.124 0.000 1.031 80 S CB -1.210 62.010 63.200 0.033 0.000 0.928 80 S HN 0.077 nan 8.310 nan 0.000 0.433 81 A N 0.290 123.118 122.820 0.013 0.000 1.892 81 A HA -0.143 4.177 4.320 0.000 0.000 0.218 81 A C 2.077 179.688 177.584 0.045 0.000 1.188 81 A CA 2.061 54.106 52.037 0.013 0.000 0.631 81 A CB -1.463 17.558 19.000 0.035 0.000 0.822 81 A HN 0.812 nan 8.150 nan 0.000 0.447 82 Y N 0.540 120.857 120.300 0.030 0.000 2.097 82 Y HA -0.223 4.328 4.550 0.000 0.000 0.282 82 Y C 2.027 177.964 175.900 0.062 0.000 1.152 82 Y CA 2.140 60.300 58.100 0.099 0.000 1.136 82 Y CB -0.361 38.236 38.460 0.229 0.000 0.975 82 Y HN 0.228 nan 8.280 nan 0.000 0.498 83 L N -0.746 120.599 121.223 0.203 0.000 2.042 83 L HA -0.260 4.080 4.340 0.000 0.000 0.210 83 L C 2.350 179.099 176.870 -0.203 0.000 1.076 83 L CA 1.891 56.710 54.840 -0.036 0.000 0.749 83 L CB -1.060 40.899 42.059 -0.167 0.000 0.893 83 L HN 0.225 nan 8.230 nan 0.000 0.432 84 T N -0.317 114.123 114.554 -0.189 0.000 2.788 84 T HA -0.136 4.214 4.350 0.000 0.000 0.268 84 T C 1.853 176.446 174.700 -0.179 0.000 1.044 84 T CA 1.308 63.298 62.100 -0.185 0.000 1.139 84 T CB -0.546 68.231 68.868 -0.151 0.000 0.867 84 T HN 0.589 nan 8.240 nan 0.000 0.454 85 G N 1.453 110.134 108.800 -0.198 0.000 2.404 85 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 85 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 85 G C 1.496 176.252 174.900 -0.239 0.000 1.174 85 G CA 0.678 45.654 45.100 -0.207 0.000 0.780 85 G HN 0.431 nan 8.290 nan 0.000 0.537 86 L N 0.134 121.159 121.223 -0.330 0.000 2.083 86 L HA 0.077 4.417 4.340 0.000 0.000 0.209 86 L C 2.473 179.222 176.870 -0.201 0.000 1.083 86 L CA 1.456 56.127 54.840 -0.280 0.000 0.752 86 L CB -0.531 41.346 42.059 -0.304 0.000 0.899 86 L HN 0.191 nan 8.230 nan 0.000 0.433 87 L N -0.088 121.005 121.223 -0.217 0.000 2.005 87 L HA -0.033 4.307 4.340 0.000 0.000 0.207 87 L C 2.548 179.327 176.870 -0.152 0.000 1.072 87 L CA 2.131 56.840 54.840 -0.218 0.000 0.744 87 L CB -1.250 40.642 42.059 -0.277 0.000 0.895 87 L HN 0.268 nan 8.230 nan 0.000 0.433 88 A N -0.476 122.263 122.820 -0.136 0.000 1.883 88 A HA -0.108 4.212 4.320 0.000 0.000 0.217 88 A C 2.339 179.871 177.584 -0.087 0.000 1.186 88 A CA 1.773 53.752 52.037 -0.096 0.000 0.624 88 A CB -1.690 17.256 19.000 -0.090 0.000 0.822 88 A HN 0.551 nan 8.150 nan 0.000 0.444 89 G N 0.032 108.768 108.800 -0.105 0.000 2.514 89 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 89 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 89 G C 1.568 176.425 174.900 -0.072 0.000 1.198 89 G CA 1.197 46.243 45.100 -0.090 0.000 0.780 89 G HN 0.440 nan 8.290 nan 0.000 0.565 90 L N -0.158 121.017 121.223 -0.081 0.000 1.997 90 L HA -0.190 4.150 4.340 0.000 0.000 0.216 90 L C 3.201 180.046 176.870 -0.042 0.000 1.074 90 L CA 1.775 56.580 54.840 -0.059 0.000 0.763 90 L CB -0.482 41.537 42.059 -0.067 0.000 0.890 90 L HN 0.184 nan 8.230 nan 0.000 0.434 91 R N -0.268 120.204 120.500 -0.046 0.000 2.117 91 R HA -0.183 4.157 4.340 0.000 0.000 0.243 91 R C 2.396 178.682 176.300 -0.024 0.000 1.143 91 R CA 1.331 57.415 56.100 -0.027 0.000 0.968 91 R CB -0.538 29.746 30.300 -0.027 0.000 0.863 91 R HN 0.430 nan 8.270 nan 0.000 0.444 92 A N 0.897 123.698 122.820 -0.033 0.000 1.902 92 A HA -0.178 4.142 4.320 0.000 0.000 0.217 92 A C 2.044 179.615 177.584 -0.022 0.000 1.181 92 A CA 1.069 53.090 52.037 -0.027 0.000 0.623 92 A CB -0.264 18.715 19.000 -0.034 0.000 0.818 92 A HN 0.212 nan 8.150 nan 0.000 0.443 93 Q N -0.503 119.282 119.800 -0.024 0.000 2.084 93 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 93 Q C 1.934 177.926 176.000 -0.012 0.000 0.978 93 Q CA 1.295 57.087 55.803 -0.019 0.000 0.844 93 Q CB -0.339 28.387 28.738 -0.021 0.000 0.898 93 Q HN 0.617 nan 8.270 nan 0.000 0.426 94 E N 0.684 120.877 120.200 -0.011 0.000 2.085 94 E HA -0.137 4.214 4.350 0.000 0.000 0.194 94 E C 1.703 178.301 176.600 -0.005 0.000 0.994 94 E CA 1.229 57.626 56.400 -0.005 0.000 0.801 94 E CB -0.186 29.513 29.700 -0.002 0.000 0.743 94 E HN 0.316 nan 8.360 nan 0.000 0.453 95 A N -0.508 122.307 122.820 -0.007 0.000 2.239 95 A HA 0.159 4.479 4.320 0.000 0.000 0.209 95 A C 1.708 179.289 177.584 -0.006 0.000 1.171 95 A CA 1.434 53.467 52.037 -0.006 0.000 0.768 95 A CB -0.323 18.673 19.000 -0.007 0.000 0.790 95 A HN 0.335 nan 8.150 nan 0.000 0.478 96 G N -2.066 106.730 108.800 -0.007 0.000 2.175 96 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 96 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 96 G C 0.236 175.132 174.900 -0.008 0.000 0.982 96 G CA 0.045 45.141 45.100 -0.006 0.000 0.641 96 G HN 0.788 nan 8.290 nan 0.000 0.527 97 V N 1.186 121.094 119.914 -0.010 0.000 2.529 97 V HA 0.269 4.389 4.120 0.000 0.000 0.292 97 V C 1.278 177.365 176.094 -0.012 0.000 1.028 97 V CA 1.149 63.443 62.300 -0.011 0.000 1.074 97 V CB 1.331 33.146 31.823 -0.014 0.000 0.958 97 V HN 0.483 nan 8.190 nan 0.000 0.481 98 E N 2.868 123.062 120.200 -0.009 0.000 2.399 98 E HA 0.137 4.487 4.350 0.000 0.000 0.205 98 E C 0.304 176.900 176.600 -0.007 0.000 0.906 98 E CA 0.142 56.537 56.400 -0.009 0.000 0.998 98 E CB 0.879 30.575 29.700 -0.006 0.000 1.002 98 E HN 0.939 nan 8.360 nan 0.000 0.501 99 E N 0.073 120.270 120.200 -0.005 0.000 2.413 99 E HA 0.770 5.120 4.350 0.000 0.000 0.277 99 E C -1.213 175.386 176.600 -0.002 0.000 0.958 99 E CA -1.137 55.262 56.400 -0.001 0.000 0.779 99 E CB 2.367 32.069 29.700 0.003 0.000 1.278 99 E HN -0.005 nan 8.360 nan 0.000 0.456 100 A N 0.668 123.490 122.820 0.003 0.000 2.564 100 A HA 0.623 4.943 4.320 0.000 0.000 0.291 100 A C -1.599 175.993 177.584 0.013 0.000 1.102 100 A CA -0.675 51.364 52.037 0.003 0.000 0.660 100 A CB 1.632 20.630 19.000 -0.004 0.000 1.283 100 A HN 0.349 nan 8.150 nan 0.000 0.430 101 V N 0.730 120.652 119.914 0.013 0.000 2.604 101 V HA 0.494 4.614 4.120 0.000 0.000 0.305 101 V C -0.528 175.582 176.094 0.026 0.000 1.043 101 V CA -0.591 61.722 62.300 0.022 0.000 0.888 101 V CB 1.568 33.401 31.823 0.016 0.000 0.995 101 V HN 0.891 nan 8.190 nan 0.000 0.429 102 L N 4.161 125.412 121.223 0.046 0.000 2.433 102 L HA 0.373 4.713 4.340 0.000 0.000 0.275 102 L C -0.077 176.817 176.870 0.040 0.000 1.128 102 L CA 0.660 55.533 54.840 0.055 0.000 0.875 102 L CB 0.307 42.433 42.059 0.111 0.000 1.171 102 L HN 0.731 nan 8.230 nan 0.000 0.463 103 D N 5.565 125.973 120.400 0.013 0.000 2.392 103 D HA 0.167 4.807 4.640 0.000 0.000 0.228 103 D C 0.542 176.830 176.300 -0.020 0.000 1.074 103 D CA -0.339 53.657 54.000 -0.006 0.000 0.838 103 D CB 0.896 41.683 40.800 -0.021 0.000 1.067 103 D HN 0.656 nan 8.370 nan 0.000 0.511 104 I N 1.311 121.866 120.570 -0.026 0.000 3.914 104 I HA 0.412 4.582 4.170 0.000 0.000 0.333 104 I C 1.072 177.152 176.117 -0.062 0.000 1.449 104 I CA -0.355 60.909 61.300 -0.060 0.000 1.135 104 I CB 0.113 38.052 38.000 -0.102 0.000 1.073 104 I HN 0.434 nan 8.210 nan 0.000 0.401 105 G N 2.958 111.728 108.800 -0.051 0.000 2.652 105 G HA2 -0.345 3.615 3.960 0.000 0.000 0.318 105 G HA3 -0.345 3.615 3.960 0.000 0.000 0.318 105 G C 0.370 175.243 174.900 -0.046 0.000 1.295 105 G CA 0.718 45.786 45.100 -0.054 0.000 0.999 105 G HN 0.432 nan 8.290 nan 0.000 0.548 106 L N 1.423 122.620 121.223 -0.043 0.000 2.645 106 L HA 0.238 4.578 4.340 0.000 0.000 0.234 106 L C 1.041 177.886 176.870 -0.042 0.000 1.165 106 L CA -0.214 54.606 54.840 -0.033 0.000 0.944 106 L CB -0.740 41.305 42.059 -0.022 0.000 1.149 106 L HN 0.309 nan 8.230 nan 0.000 0.446 107 N N -0.890 117.773 118.700 -0.061 0.000 2.408 107 N HA 0.226 4.966 4.740 0.000 0.000 0.260 107 N C -0.200 175.255 175.510 -0.091 0.000 1.242 107 N CA -0.087 52.913 53.050 -0.083 0.000 0.959 107 N CB 0.825 39.243 38.487 -0.115 0.000 1.201 107 N HN -0.083 nan 8.380 nan 0.000 0.511 108 S N 0.741 116.377 115.700 -0.106 0.000 2.489 108 S HA 0.314 4.784 4.470 0.000 0.000 0.291 108 S C -2.173 172.332 174.600 -0.160 0.000 1.151 108 S CA -0.997 57.146 58.200 -0.094 0.000 1.082 108 S CB 1.453 64.618 63.200 -0.059 0.000 1.019 108 S HN 0.413 nan 8.310 nan 0.000 0.492 109 P HA 0.078 nan 4.420 nan 0.000 0.285 109 P C -0.405 176.959 177.300 0.106 0.000 1.521 109 P CA 0.108 63.194 63.100 -0.023 0.000 0.792 109 P CB -0.788 30.998 31.700 0.144 0.000 1.613 110 T N 2.194 116.733 114.554 -0.024 0.000 2.888 110 T HA 0.131 4.481 4.350 0.000 0.000 0.301 110 T C -2.213 172.614 174.700 0.212 0.000 1.001 110 T CA -0.912 61.227 62.100 0.064 0.000 1.147 110 T CB -0.138 68.727 68.868 -0.006 0.000 0.931 110 T HN 0.017 nan 8.240 nan 0.000 0.541 111 P HA 0.200 nan 4.420 nan 0.000 0.266 111 P C 1.062 178.475 177.300 0.189 0.000 1.195 111 P CA 0.644 63.887 63.100 0.238 0.000 0.768 111 P CB 0.324 32.090 31.700 0.110 0.000 0.838 112 G N 1.565 110.503 108.800 0.229 0.000 2.189 112 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 112 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 112 G C 0.595 175.559 174.900 0.107 0.000 0.975 112 G CA 0.351 45.531 45.100 0.134 0.000 0.644 112 G HN 0.567 nan 8.290 nan 0.000 0.537 113 S N -0.579 115.196 115.700 0.125 0.000 2.598 113 S HA 0.281 4.751 4.470 0.000 0.000 0.256 113 S C 1.616 176.217 174.600 0.002 0.000 1.350 113 S CA 0.553 58.744 58.200 -0.016 0.000 0.984 113 S CB 0.777 63.869 63.200 -0.180 0.000 0.930 113 S HN 0.453 nan 8.310 nan 0.000 0.577 114 K N 0.559 120.933 120.400 -0.043 0.000 2.167 114 K HA -0.041 4.279 4.320 0.000 0.000 0.203 114 K C 1.964 178.550 176.600 -0.024 0.000 1.052 114 K CA 1.022 57.303 56.287 -0.010 0.000 0.956 114 K CB -0.392 32.099 32.500 -0.015 0.000 0.735 114 K HN 0.554 nan 8.250 nan 0.000 0.451 115 V N -1.483 118.356 119.914 -0.125 0.000 2.759 115 V HA -0.134 3.987 4.120 0.000 0.000 0.256 115 V C 1.650 177.736 176.094 -0.014 0.000 1.080 115 V CA 1.366 63.584 62.300 -0.137 0.000 1.101 115 V CB -0.822 30.844 31.823 -0.261 0.000 0.698 115 V HN 0.171 nan 8.190 nan 0.000 0.477 116 F N 0.428 120.385 119.950 0.011 0.000 2.569 116 F HA 0.364 4.891 4.527 0.000 0.000 0.295 116 F C 2.614 178.440 175.800 0.043 0.000 1.115 116 F CA 0.401 58.414 58.000 0.022 0.000 1.450 116 F CB -0.007 39.009 39.000 0.027 0.000 1.107 116 F HN 0.265 nan 8.300 nan 0.000 0.563 117 A N 0.885 123.845 122.820 0.234 0.000 1.872 117 A HA -0.095 4.225 4.320 0.000 0.000 0.214 117 A C 2.035 179.708 177.584 0.147 0.000 1.187 117 A CA 1.030 53.207 52.037 0.233 0.000 0.614 117 A CB -0.875 18.245 19.000 0.200 0.000 0.826 117 A HN 0.333 nan 8.150 nan 0.000 0.442 118 I N -0.265 120.345 120.570 0.067 0.000 2.264 118 I HA -0.334 3.836 4.170 0.000 0.000 0.248 118 I C 2.787 178.881 176.117 -0.039 0.000 1.111 118 I CA 1.924 63.211 61.300 -0.022 0.000 1.382 118 I CB -0.370 37.612 38.000 -0.030 0.000 1.060 118 I HN 0.561 nan 8.210 nan 0.000 0.418 119 Q N 1.051 120.876 119.800 0.042 0.000 2.123 119 Q HA -0.243 4.097 4.340 0.000 0.000 0.199 119 Q C 2.142 178.117 176.000 -0.041 0.000 0.966 119 Q CA 1.474 57.294 55.803 0.027 0.000 0.845 119 Q CB 0.013 28.827 28.738 0.126 0.000 0.907 119 Q HN 0.482 nan 8.270 nan 0.000 0.439 120 E N -0.842 119.363 120.200 0.008 0.000 2.150 120 E HA -0.137 4.213 4.350 0.000 0.000 0.193 120 E C 1.727 178.248 176.600 -0.132 0.000 0.985 120 E CA 0.853 57.258 56.400 0.008 0.000 0.814 120 E CB -0.125 29.713 29.700 0.230 0.000 0.752 120 E HN 0.542 nan 8.360 nan 0.000 0.466 121 G N 0.980 109.543 108.800 -0.395 0.000 2.484 121 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 121 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 121 G C 1.659 176.341 174.900 -0.362 0.000 1.219 121 G CA 1.064 45.701 45.100 -0.772 0.000 0.791 121 G HN 0.390 nan 8.290 nan 0.000 0.550 122 A N 0.788 123.466 122.820 -0.238 0.000 1.927 122 A HA -0.107 4.213 4.320 0.000 0.000 0.220 122 A C 2.445 179.951 177.584 -0.129 0.000 1.185 122 A CA 1.706 53.651 52.037 -0.153 0.000 0.639 122 A CB -0.485 18.452 19.000 -0.105 0.000 0.820 122 A HN 0.418 nan 8.150 nan 0.000 0.451 123 I N -0.329 120.159 120.570 -0.136 0.000 2.179 123 I HA -0.248 3.922 4.170 0.000 0.000 0.242 123 I C 1.856 177.907 176.117 -0.110 0.000 1.088 123 I CA 1.629 62.850 61.300 -0.133 0.000 1.357 123 I CB -0.507 37.360 38.000 -0.222 0.000 1.051 123 I HN 0.278 nan 8.210 nan 0.000 0.409 124 D N 1.067 121.402 120.400 -0.108 0.000 2.178 124 D HA -0.107 4.533 4.640 0.000 0.000 0.202 124 D C 2.225 178.489 176.300 -0.060 0.000 0.974 124 D CA 1.340 55.303 54.000 -0.062 0.000 0.841 124 D CB -0.088 40.717 40.800 0.007 0.000 0.953 124 D HN 0.331 nan 8.370 nan 0.000 0.478 125 A N -0.041 122.725 122.820 -0.091 0.000 2.076 125 A HA 0.095 4.415 4.320 0.000 0.000 0.220 125 A C 1.951 179.502 177.584 -0.054 0.000 1.160 125 A CA 2.169 54.159 52.037 -0.077 0.000 0.653 125 A CB -0.229 18.711 19.000 -0.100 0.000 0.801 125 A HN 0.361 nan 8.150 nan 0.000 0.455 126 G N -2.943 105.824 108.800 -0.054 0.000 2.336 126 G HA2 -0.094 3.866 3.960 0.000 0.000 0.194 126 G HA3 -0.094 3.866 3.960 0.000 0.000 0.194 126 G C -0.021 174.858 174.900 -0.035 0.000 0.999 126 G CA -0.065 45.012 45.100 -0.039 0.000 0.669 126 G HN 0.420 nan 8.290 nan 0.000 0.482 127 L N 2.663 123.860 121.223 -0.044 0.000 2.540 127 L HA 0.302 4.642 4.340 0.000 0.000 0.276 127 L C 0.180 177.035 176.870 -0.024 0.000 1.212 127 L CA 0.132 54.952 54.840 -0.034 0.000 0.893 127 L CB 0.588 42.621 42.059 -0.042 0.000 1.138 127 L HN 0.190 nan 8.230 nan 0.000 0.491 128 D N 5.801 126.198 120.400 -0.006 0.000 2.365 128 D HA 0.275 4.915 4.640 0.000 0.000 0.237 128 D C -0.518 175.800 176.300 0.030 0.000 1.190 128 D CA 0.076 54.085 54.000 0.015 0.000 0.867 128 D CB 0.339 41.147 40.800 0.013 0.000 1.050 128 D HN 0.316 nan 8.370 nan 0.000 0.491 129 I N 4.242 124.849 120.570 0.062 0.000 2.499 129 I HA 0.212 4.382 4.170 0.000 0.000 0.288 129 I C -2.334 173.891 176.117 0.181 0.000 1.048 129 I CA -2.274 59.077 61.300 0.084 0.000 1.062 129 I CB 2.453 40.482 38.000 0.047 0.000 1.238 129 I HN 0.001 nan 8.210 nan 0.000 0.426 130 P HA 0.040 nan 4.420 nan 0.000 0.261 130 P C -1.039 176.304 177.300 0.072 0.000 1.203 130 P CA 0.645 63.769 63.100 0.039 0.000 0.767 130 P CB 0.079 31.784 31.700 0.008 0.000 0.785 131 H N 1.630 120.675 119.070 -0.042 0.000 2.942 131 H HA 0.517 5.073 4.556 0.000 0.000 0.316 131 H C -1.459 173.813 175.328 -0.092 0.000 1.323 131 H CA -0.915 55.090 56.048 -0.072 0.000 1.144 131 H CB 1.429 31.147 29.762 -0.072 0.000 1.866 131 H HN 0.159 nan 8.280 nan 0.000 0.545 132 N N 0.597 119.251 118.700 -0.077 0.000 2.549 132 N HA 0.076 4.817 4.740 0.000 0.000 0.281 132 N C -0.236 175.259 175.510 -0.025 0.000 1.084 132 N CA -0.272 52.706 53.050 -0.121 0.000 0.862 132 N CB 1.545 39.945 38.487 -0.145 0.000 1.333 132 N HN 0.531 nan 8.380 nan 0.000 0.523 133 D N 1.178 121.608 120.400 0.050 0.000 2.190 133 D HA -0.198 4.442 4.640 0.000 0.000 0.200 133 D C 0.267 176.556 176.300 -0.019 0.000 0.992 133 D CA 1.506 55.535 54.000 0.049 0.000 0.854 133 D CB 0.203 41.033 40.800 0.050 0.000 0.936 133 D HN 0.725 nan 8.370 nan 0.000 0.462 134 D N -0.414 119.961 120.400 -0.042 0.000 2.434 134 D HA 0.005 4.645 4.640 0.000 0.000 0.232 134 D C 0.938 177.201 176.300 -0.062 0.000 1.166 134 D CA -0.114 53.862 54.000 -0.040 0.000 0.830 134 D CB 0.480 41.263 40.800 -0.028 0.000 0.960 134 D HN 0.001 nan 8.370 nan 0.000 0.497 135 V N -0.183 119.656 119.914 -0.125 0.000 3.432 135 V HA 0.281 4.401 4.120 0.000 0.000 0.298 135 V C -0.062 175.929 176.094 -0.172 0.000 1.464 135 V CA -0.179 62.011 62.300 -0.183 0.000 1.046 135 V CB -0.023 31.564 31.823 -0.394 0.000 0.887 135 V HN 0.205 nan 8.190 nan 0.000 0.441 136 L N 1.002 122.162 121.223 -0.104 0.000 2.375 136 L HA 0.751 5.091 4.340 0.000 0.000 0.268 136 L C 0.953 177.856 176.870 0.056 0.000 1.058 136 L CA -0.117 54.725 54.840 0.004 0.000 0.803 136 L CB 1.027 43.091 42.059 0.009 0.000 1.212 136 L HN 0.175 nan 8.230 nan 0.000 0.451 137 A N 1.005 123.881 122.820 0.094 0.000 2.364 137 A HA 0.037 4.357 4.320 0.000 0.000 0.258 137 A C 0.360 177.993 177.584 0.083 0.000 1.131 137 A CA 0.076 52.151 52.037 0.064 0.000 0.800 137 A CB -0.019 19.003 19.000 0.037 0.000 1.086 137 A HN 0.894 nan 8.150 nan 0.000 0.508 138 D N -1.244 119.202 120.400 0.076 0.000 3.071 138 D HA 0.032 4.672 4.640 0.000 0.000 0.259 138 D C 0.809 177.252 176.300 0.237 0.000 1.331 138 D CA -0.235 53.837 54.000 0.119 0.000 0.861 138 D CB -0.397 40.449 40.800 0.076 0.000 1.059 138 D HN 0.820 nan 8.370 nan 0.000 0.486 139 W N 0.578 121.846 121.300 -0.053 0.000 1.154 139 W HA -0.461 4.199 4.660 0.000 0.000 0.250 139 W C 1.131 177.591 176.519 -0.098 0.000 1.366 139 W CA 1.538 58.837 57.345 -0.076 0.000 1.730 139 W CB -1.133 28.306 29.460 -0.035 0.000 1.429 139 W HN 0.164 nan 8.180 nan 0.000 0.454 140 Q N 0.393 120.158 119.800 -0.059 0.000 2.077 140 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 140 Q C 1.985 177.874 176.000 -0.185 0.000 0.989 140 Q CA 2.470 58.156 55.803 -0.196 0.000 0.853 140 Q CB -0.886 27.820 28.738 -0.053 0.000 0.907 140 Q HN 0.608 nan 8.270 nan 0.000 0.418 141 R N -0.032 120.408 120.500 -0.100 0.000 2.096 141 R HA -0.106 4.234 4.340 0.000 0.000 0.235 141 R C 2.075 178.273 176.300 -0.170 0.000 1.127 141 R CA 1.698 57.734 56.100 -0.107 0.000 0.968 141 R CB -0.048 30.125 30.300 -0.212 0.000 0.861 141 R HN 0.242 nan 8.270 nan 0.000 0.440 142 T N 0.511 114.921 114.554 -0.240 0.000 2.746 142 T HA -0.119 4.231 4.350 0.000 0.000 0.267 142 T C 1.755 175.956 174.700 -0.833 0.000 1.039 142 T CA 1.457 63.342 62.100 -0.358 0.000 1.142 142 T CB -0.186 68.547 68.868 -0.225 0.000 0.866 142 T HN 0.373 nan 8.240 nan 0.000 0.444 143 R N 0.437 120.322 120.500 -1.026 0.000 2.127 143 R HA 0.048 4.388 4.340 0.000 0.000 0.238 143 R C 1.893 177.828 176.300 -0.608 0.000 1.134 143 R CA 1.134 56.491 56.100 -1.239 0.000 0.975 143 R CB -0.173 29.698 30.300 -0.715 0.000 0.865 143 R HN 0.546 nan 8.270 nan 0.000 0.447 144 G N -1.665 106.980 108.800 -0.259 0.000 2.164 144 G HA2 -0.184 3.776 3.960 0.000 0.000 0.154 144 G HA3 -0.184 3.776 3.960 0.000 0.000 0.154 144 G C 0.730 175.582 174.900 -0.080 0.000 1.014 144 G CA 0.091 45.151 45.100 -0.068 0.000 0.683 144 G HN 0.387 nan 8.290 nan 0.000 0.500 145 A N 1.009 123.814 122.820 -0.026 0.000 1.902 145 A HA -0.031 4.289 4.320 0.000 0.000 0.217 145 A C 2.117 179.704 177.584 0.006 0.000 1.181 145 A CA 2.367 54.389 52.037 -0.024 0.000 0.623 145 A CB -0.860 18.124 19.000 -0.027 0.000 0.818 145 A HN 1.293 nan 8.150 nan 0.000 0.443 146 H N -0.723 118.319 119.070 -0.047 0.000 2.460 146 H HA -0.081 4.475 4.556 0.000 0.000 0.297 146 H C 1.876 177.217 175.328 0.022 0.000 1.103 146 H CA 1.586 57.622 56.048 -0.020 0.000 1.292 146 H CB -0.768 28.974 29.762 -0.034 0.000 1.376 146 H HN 0.514 nan 8.280 nan 0.000 0.531 147 I N 0.561 120.786 120.570 -0.575 0.000 2.703 147 I HA -0.005 4.165 4.170 0.000 0.000 0.259 147 I C 2.552 178.588 176.117 -0.135 0.000 1.151 147 I CA 0.823 61.928 61.300 -0.325 0.000 1.470 147 I CB -0.306 37.477 38.000 -0.362 0.000 1.112 147 I HN 0.291 nan 8.210 nan 0.000 0.437 148 A N 0.640 123.373 122.820 -0.144 0.000 1.873 148 A HA -0.220 4.100 4.320 0.000 0.000 0.215 148 A C 2.114 179.649 177.584 -0.081 0.000 1.186 148 A CA 1.698 53.659 52.037 -0.127 0.000 0.616 148 A CB -0.628 18.310 19.000 -0.102 0.000 0.823 148 A HN 0.506 nan 8.150 nan 0.000 0.442 149 E N -1.621 118.561 120.200 -0.030 0.000 2.153 149 E HA -0.198 4.152 4.350 0.000 0.000 0.194 149 E C 1.830 178.467 176.600 0.061 0.000 0.988 149 E CA 1.236 57.640 56.400 0.007 0.000 0.811 149 E CB -0.279 29.438 29.700 0.027 0.000 0.746 149 E HN 0.749 nan 8.360 nan 0.000 0.466 150 Y N 2.088 122.339 120.300 -0.082 0.000 2.274 150 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 150 Y C 1.825 177.677 175.900 -0.081 0.000 1.145 150 Y CA 1.250 59.310 58.100 -0.067 0.000 1.203 150 Y CB -0.103 38.317 38.460 -0.067 0.000 0.984 150 Y HN -0.031 nan 8.280 nan 0.000 0.533 151 D N -0.396 119.907 120.400 -0.162 0.000 2.317 151 D HA -0.129 4.511 4.640 0.000 0.000 0.211 151 D C 1.473 177.657 176.300 -0.194 0.000 0.966 151 D CA 0.593 54.428 54.000 -0.275 0.000 0.876 151 D CB 0.228 40.857 40.800 -0.286 0.000 0.927 151 D HN 0.378 nan 8.370 nan 0.000 0.519 152 E N 0.568 120.697 120.200 -0.119 0.000 2.106 152 E HA -0.094 4.256 4.350 0.000 0.000 0.192 152 E C 1.130 177.680 176.600 -0.082 0.000 0.984 152 E CA 0.794 57.142 56.400 -0.086 0.000 0.806 152 E CB -0.061 29.610 29.700 -0.048 0.000 0.750 152 E HN 0.366 nan 8.360 nan 0.000 0.458 153 Q N 0.445 120.198 119.800 -0.079 0.000 2.292 153 Q HA 0.020 4.360 4.340 0.000 0.000 0.235 153 Q C 0.644 176.565 176.000 -0.133 0.000 0.910 153 Q CA -0.500 55.262 55.803 -0.069 0.000 0.952 153 Q CB -0.018 28.716 28.738 -0.006 0.000 1.089 153 Q HN 0.173 nan 8.270 nan 0.000 0.431 154 L N 1.277 122.415 121.223 -0.143 0.000 2.064 154 L HA -0.290 4.050 4.340 0.000 0.000 0.244 154 L C 1.450 178.249 176.870 -0.118 0.000 1.012 154 L CA 2.660 57.408 54.840 -0.154 0.000 1.119 154 L CB -0.274 41.707 42.059 -0.129 0.000 1.029 154 L HN 0.645 nan 8.230 nan 0.000 0.481 155 E N -2.396 117.750 120.200 -0.090 0.000 4.252 155 E HA -0.210 4.140 4.350 0.000 0.000 0.373 155 E C -0.468 176.093 176.600 -0.065 0.000 0.570 155 E CA 1.071 57.431 56.400 -0.066 0.000 1.570 155 E CB -0.945 28.722 29.700 -0.056 0.000 1.887 155 E HN 0.710 nan 8.360 nan 0.000 0.407 156 E N 0.284 120.434 120.200 -0.083 0.000 2.406 156 E HA 0.288 4.638 4.350 0.000 0.000 0.297 156 E C -2.814 173.730 176.600 -0.093 0.000 0.917 156 E CA -1.683 54.675 56.400 -0.071 0.000 0.795 156 E CB 1.851 31.518 29.700 -0.055 0.000 1.285 156 E HN -0.056 nan 8.360 nan 0.000 0.400 157 P HA -0.126 nan 4.420 nan 0.000 0.259 157 P C 0.402 177.664 177.300 -0.064 0.000 1.163 157 P CA 0.041 63.089 63.100 -0.085 0.000 0.760 157 P CB 0.457 32.130 31.700 -0.045 0.000 0.762 158 L N 4.543 125.692 121.223 -0.123 0.000 2.275 158 L HA -0.028 4.312 4.340 0.000 0.000 0.215 158 L C 0.126 177.151 176.870 0.258 0.000 1.119 158 L CA 1.639 56.448 54.840 -0.053 0.000 0.790 158 L CB -0.637 41.301 42.059 -0.201 0.000 0.919 158 L HN 0.244 nan 8.230 nan 0.000 0.443 159 Y N -0.422 119.850 120.300 -0.047 0.000 2.331 159 Y HA 0.364 4.914 4.550 0.000 0.000 0.338 159 Y C 0.520 176.417 175.900 -0.006 0.000 0.976 159 Y CA -1.808 56.290 58.100 -0.003 0.000 1.137 159 Y CB 1.110 39.582 38.460 0.020 0.000 1.172 159 Y HN -0.139 nan 8.280 nan 0.000 0.478 160 S N 3.263 119.041 115.700 0.130 0.000 2.503 160 S HA 0.395 4.866 4.470 0.000 0.000 0.317 160 S C 1.166 175.806 174.600 0.065 0.000 1.162 160 S CA 0.724 58.964 58.200 0.067 0.000 1.124 160 S CB -0.923 62.297 63.200 0.034 0.000 1.207 160 S HN 1.113 nan 8.310 nan 0.000 0.538 161 G N 5.484 114.326 108.800 0.070 0.000 5.306 161 G HA2 -0.408 3.553 3.960 0.000 0.000 0.318 161 G HA3 -0.408 3.553 3.960 0.000 0.000 0.318 161 G C 0.346 175.313 174.900 0.111 0.000 1.413 161 G CA 0.574 45.713 45.100 0.065 0.000 0.981 161 G HN 0.783 nan 8.290 nan 0.000 0.788 162 D N 0.048 120.514 120.400 0.110 0.000 3.626 162 D HA -0.076 4.564 4.640 0.000 0.000 0.161 162 D C 0.811 177.277 176.300 0.278 0.000 0.951 162 D CA 2.768 56.871 54.000 0.172 0.000 0.883 162 D CB -0.789 40.139 40.800 0.213 0.000 0.444 162 D HN 1.429 nan 8.370 nan 0.000 0.396 163 F N -0.223 119.783 119.950 0.094 0.000 2.561 163 F HA 0.477 5.004 4.527 0.000 0.000 0.321 163 F C -0.185 175.660 175.800 0.076 0.000 1.065 163 F CA -0.666 57.370 58.000 0.059 0.000 0.934 163 F CB 1.657 40.671 39.000 0.023 0.000 1.215 163 F HN 0.692 nan 8.300 nan 0.000 0.471 164 D N 1.487 121.717 120.400 -0.284 0.000 9.405 164 D HA -0.204 4.436 4.640 0.000 0.000 0.351 164 D C -0.148 175.962 176.300 -0.317 0.000 2.893 164 D CA 1.182 54.934 54.000 -0.412 0.000 2.102 164 D CB -0.927 39.429 40.800 -0.740 0.000 1.141 164 D HN 1.033 nan 8.370 nan 0.000 1.146 165 A N -0.335 122.311 122.820 -0.291 0.000 1.988 165 A HA 0.646 4.966 4.320 0.000 0.000 0.201 165 A C 1.989 179.387 177.584 -0.311 0.000 1.410 165 A CA 1.059 52.952 52.037 -0.241 0.000 0.832 165 A CB -0.402 18.501 19.000 -0.161 0.000 0.981 165 A HN 1.434 nan 8.150 nan 0.000 0.492 166 A N 0.431 123.075 122.820 -0.293 0.000 2.370 166 A HA 0.411 4.731 4.320 0.000 0.000 0.238 166 A C -0.202 177.179 177.584 -0.339 0.000 1.289 166 A CA 0.253 52.125 52.037 -0.275 0.000 0.885 166 A CB -0.560 18.325 19.000 -0.191 0.000 0.961 166 A HN 0.473 nan 8.150 nan 0.000 0.499 167 D N -1.645 118.454 120.400 -0.502 0.000 9.405 167 D HA -0.184 4.456 4.640 0.000 0.000 0.351 167 D C -0.553 175.551 176.300 -0.326 0.000 2.893 167 D CA 1.288 54.954 54.000 -0.558 0.000 2.102 167 D CB -0.296 40.192 40.800 -0.520 0.000 1.141 167 D HN 0.312 nan 8.370 nan 0.000 1.146 168 L N 0.497 121.625 121.223 -0.158 0.000 2.491 168 L HA 0.260 4.600 4.340 0.000 0.000 0.267 168 L C -1.947 175.021 176.870 0.163 0.000 0.971 168 L CA -1.489 53.362 54.840 0.019 0.000 0.857 168 L CB 2.555 44.653 42.059 0.065 0.000 1.226 168 L HN 0.130 nan 8.230 nan 0.000 0.408 169 P HA 0.042 nan 4.420 nan 0.000 0.240 169 P C 0.689 178.122 177.300 0.222 0.000 1.190 169 P CA 0.440 63.613 63.100 0.123 0.000 0.781 169 P CB 0.564 32.263 31.700 -0.001 0.000 0.931 170 E N -1.711 118.597 120.200 0.180 0.000 2.158 170 E HA -0.155 4.195 4.350 0.000 0.000 0.191 170 E C 1.819 178.582 176.600 0.271 0.000 0.982 170 E CA 0.849 57.355 56.400 0.177 0.000 0.823 170 E CB -0.961 28.800 29.700 0.102 0.000 0.766 170 E HN 0.468 nan 8.360 nan 0.000 0.468 171 H N -1.263 117.924 119.070 0.195 0.000 2.456 171 H HA -0.138 4.419 4.556 0.000 0.000 0.296 171 H C 1.714 177.250 175.328 0.347 0.000 1.079 171 H CA 0.783 56.958 56.048 0.211 0.000 1.322 171 H CB 0.038 29.907 29.762 0.179 0.000 1.388 171 H HN 0.219 nan 8.280 nan 0.000 0.538 172 F N 1.786 121.942 119.950 0.344 0.000 2.084 172 F HA -0.202 4.325 4.527 0.000 0.000 0.296 172 F C 1.999 177.921 175.800 0.202 0.000 1.111 172 F CA 1.703 59.894 58.000 0.318 0.000 1.224 172 F CB -0.438 38.658 39.000 0.160 0.000 0.991 172 F HN 0.155 nan 8.300 nan 0.000 0.471 173 D N 0.498 120.926 120.400 0.047 0.000 2.123 173 D HA -0.208 4.432 4.640 0.000 0.000 0.196 173 D C 2.045 178.333 176.300 -0.021 0.000 0.992 173 D CA 1.843 55.802 54.000 -0.069 0.000 0.833 173 D CB -0.486 40.359 40.800 0.076 0.000 0.954 173 D HN 0.541 nan 8.370 nan 0.000 0.455 174 E N 0.283 120.544 120.200 0.101 0.000 2.085 174 E HA -0.181 4.169 4.350 0.000 0.000 0.194 174 E C 2.149 178.819 176.600 0.116 0.000 0.994 174 E CA 0.475 56.953 56.400 0.131 0.000 0.801 174 E CB -0.068 29.758 29.700 0.211 0.000 0.743 174 E HN 0.124 nan 8.360 nan 0.000 0.453 175 L N 1.208 122.505 121.223 0.124 0.000 2.072 175 L HA -0.095 4.245 4.340 0.000 0.000 0.205 175 L C 2.471 179.308 176.870 -0.055 0.000 1.079 175 L CA 1.603 56.494 54.840 0.086 0.000 0.752 175 L CB -0.326 41.823 42.059 0.151 0.000 0.906 175 L HN -0.078 nan 8.230 nan 0.000 0.436 176 R N -0.482 119.893 120.500 -0.209 0.000 2.081 176 R HA -0.241 4.099 4.340 0.000 0.000 0.235 176 R C 2.202 178.470 176.300 -0.053 0.000 1.131 176 R CA 1.717 57.709 56.100 -0.180 0.000 0.960 176 R CB -0.340 29.767 30.300 -0.321 0.000 0.856 176 R HN 0.410 nan 8.270 nan 0.000 0.436 177 E N 0.136 120.317 120.200 -0.031 0.000 2.085 177 E HA -0.156 4.195 4.350 0.000 0.000 0.194 177 E C 1.616 178.236 176.600 0.033 0.000 0.994 177 E CA 2.448 58.859 56.400 0.018 0.000 0.801 177 E CB -0.386 29.334 29.700 0.035 0.000 0.743 177 E HN 0.389 nan 8.360 nan 0.000 0.453 178 T N 0.727 115.308 114.554 0.046 0.000 2.777 178 T HA -0.073 4.277 4.350 0.000 0.000 0.266 178 T C 1.767 176.508 174.700 0.068 0.000 1.040 178 T CA 1.350 63.496 62.100 0.076 0.000 1.141 178 T CB -0.251 68.691 68.868 0.123 0.000 0.868 178 T HN 0.149 nan 8.240 nan 0.000 0.444 179 L N 0.559 121.795 121.223 0.022 0.000 2.362 179 L HA 0.089 4.429 4.340 0.000 0.000 0.219 179 L C 1.379 178.245 176.870 -0.007 0.000 1.134 179 L CA 0.703 55.530 54.840 -0.021 0.000 0.807 179 L CB -0.472 41.523 42.059 -0.107 0.000 0.927 179 L HN 0.249 nan 8.230 nan 0.000 0.447 180 L N 1.196 122.424 121.223 0.009 0.000 2.779 180 L HA 0.146 4.487 4.340 0.000 0.000 0.239 180 L C -0.609 176.273 176.870 0.021 0.000 1.245 180 L CA -0.075 54.772 54.840 0.012 0.000 1.064 180 L CB -0.674 41.396 42.059 0.018 0.000 1.350 180 L HN 0.313 nan 8.230 nan 0.000 0.455 181 D N -1.735 118.683 120.400 0.029 0.000 2.266 181 D HA 0.222 4.862 4.640 0.000 0.000 0.174 181 D C 0.186 176.512 176.300 0.043 0.000 1.096 181 D CA 0.229 54.249 54.000 0.032 0.000 0.853 181 D CB 0.283 41.101 40.800 0.030 0.000 3.128 181 D HN 0.149 nan 8.370 nan 0.000 0.484 182 G N 3.490 112.313 108.800 0.039 0.000 2.565 182 G HA2 -0.145 3.815 3.960 0.000 0.000 0.295 182 G HA3 -0.145 3.815 3.960 0.000 0.000 0.295 182 G C -0.125 174.813 174.900 0.063 0.000 1.165 182 G CA 1.732 46.857 45.100 0.042 0.000 0.977 182 G HN 1.972 nan 8.290 nan 0.000 0.546 183 D N -0.211 120.228 120.400 0.065 0.000 10.496 183 D HA -0.164 4.476 4.640 0.000 0.000 0.332 183 D C 0.379 176.728 176.300 0.081 0.000 2.867 183 D CA 0.943 54.991 54.000 0.080 0.000 2.479 183 D CB -0.526 40.374 40.800 0.167 0.000 1.069 183 D HN 1.050 nan 8.370 nan 0.000 0.863 184 I N 1.341 121.929 120.570 0.031 0.000 3.112 184 I HA -0.081 4.089 4.170 0.000 0.000 0.284 184 I C 1.865 178.038 176.117 0.093 0.000 1.227 184 I CA 0.563 61.877 61.300 0.025 0.000 1.369 184 I CB -0.729 37.250 38.000 -0.035 0.000 1.376 184 I HN 0.812 nan 8.210 nan 0.000 0.608 185 E N 0.605 120.849 120.200 0.073 0.000 2.660 185 E HA -0.234 4.116 4.350 0.000 0.000 0.260 185 E C -0.778 175.888 176.600 0.111 0.000 1.122 185 E CA 0.381 56.839 56.400 0.097 0.000 0.755 185 E CB -0.810 28.969 29.700 0.131 0.000 1.345 185 E HN 0.386 nan 8.360 nan 0.000 0.421 186 L N 0.000 121.277 121.223 0.090 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.875 54.840 0.059 0.000 0.813 186 L CB 0.000 42.105 42.059 0.077 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502