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 1y0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 2.584 123.825 121.223 0.029 0.000 2.361 2 L HA 0.483 4.822 4.340 -0.002 0.000 0.278 2 L C 0.856 177.740 176.870 0.024 0.000 1.113 2 L CA 0.217 55.082 54.840 0.040 0.000 0.849 2 L CB 1.414 43.516 42.059 0.070 0.000 1.155 2 L HN 1.001 nan 8.230 nan 0.000 0.452 3 S N 3.450 119.160 115.700 0.017 0.000 2.681 3 S HA 0.385 4.854 4.470 -0.002 0.000 0.270 3 S C -1.898 172.705 174.600 0.006 0.000 1.209 3 S CA -1.253 56.952 58.200 0.008 0.000 0.988 3 S CB 1.308 64.510 63.200 0.004 0.000 1.006 3 S HN 0.363 nan 8.310 nan 0.000 0.558 4 P HA -0.061 nan 4.420 nan 0.000 0.216 4 P C 1.580 178.877 177.300 -0.005 0.000 1.153 4 P CA 2.062 65.161 63.100 -0.002 0.000 0.858 4 P CB -0.291 31.408 31.700 -0.002 0.000 0.789 5 A N -0.270 122.547 122.820 -0.005 0.000 1.902 5 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 5 A C 2.047 179.625 177.584 -0.010 0.000 1.181 5 A CA 2.000 54.032 52.037 -0.008 0.000 0.623 5 A CB -1.428 17.567 19.000 -0.008 0.000 0.818 5 A HN 0.093 nan 8.150 nan 0.000 0.443 6 D N -0.047 120.350 120.400 -0.004 0.000 2.104 6 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 6 D C 1.932 178.219 176.300 -0.022 0.000 0.994 6 D CA 1.490 55.490 54.000 -0.001 0.000 0.830 6 D CB -0.263 40.549 40.800 0.021 0.000 0.959 6 D HN 0.508 nan 8.370 nan 0.000 0.452 7 K N 0.010 120.398 120.400 -0.020 0.000 2.057 7 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 7 K C 2.212 178.780 176.600 -0.053 0.000 1.049 7 K CA 1.248 57.509 56.287 -0.042 0.000 0.931 7 K CB -0.232 32.256 32.500 -0.021 0.000 0.714 7 K HN 0.053 nan 8.250 nan 0.000 0.440 8 T N 1.159 115.694 114.554 -0.031 0.000 2.746 8 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 8 T C 1.508 176.194 174.700 -0.025 0.000 1.039 8 T CA 1.464 63.549 62.100 -0.024 0.000 1.142 8 T CB -0.334 68.525 68.868 -0.015 0.000 0.866 8 T HN 0.339 nan 8.240 nan 0.000 0.444 9 N N 0.388 119.073 118.700 -0.026 0.000 2.120 9 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 9 N C 1.848 177.344 175.510 -0.024 0.000 1.024 9 N CA 0.903 53.942 53.050 -0.018 0.000 0.852 9 N CB -0.175 38.303 38.487 -0.016 0.000 1.003 9 N HN 0.121 nan 8.380 nan 0.000 0.424 10 V N 1.836 121.702 119.914 -0.080 0.000 2.358 10 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 10 V C 2.075 178.110 176.094 -0.098 0.000 1.047 10 V CA 1.528 63.724 62.300 -0.174 0.000 1.035 10 V CB -0.340 31.206 31.823 -0.461 0.000 0.658 10 V HN 0.279 nan 8.190 nan 0.000 0.452 11 K N 0.255 120.607 120.400 -0.080 0.000 2.097 11 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 11 K C 2.289 178.913 176.600 0.040 0.000 1.050 11 K CA 1.407 57.686 56.287 -0.013 0.000 0.938 11 K CB -0.361 32.122 32.500 -0.029 0.000 0.718 11 K HN 0.472 nan 8.250 nan 0.000 0.442 12 A N 1.893 124.726 122.820 0.022 0.000 1.841 12 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 12 A C 2.466 180.082 177.584 0.054 0.000 1.195 12 A CA 1.850 53.906 52.037 0.031 0.000 0.611 12 A CB -0.766 18.245 19.000 0.017 0.000 0.835 12 A HN 0.302 nan 8.150 nan 0.000 0.443 13 A N -1.587 121.279 122.820 0.076 0.000 1.877 13 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 13 A C 2.170 179.830 177.584 0.127 0.000 1.186 13 A CA 1.447 53.551 52.037 0.112 0.000 0.620 13 A CB -1.015 18.076 19.000 0.151 0.000 0.822 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.801 122.094 121.300 -0.013 0.000 2.374 14 W HA -0.134 4.525 4.660 -0.001 0.000 0.288 14 W C 2.089 178.610 176.519 0.003 0.000 1.218 14 W CA 1.425 58.767 57.345 -0.005 0.000 1.245 14 W CB -0.402 29.020 29.460 -0.063 0.000 1.126 14 W HN 0.407 nan 8.180 nan 0.000 0.545 15 G N 0.950 109.795 108.800 0.075 0.000 2.440 15 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 15 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 15 G C 1.579 176.448 174.900 -0.051 0.000 1.154 15 G CA 0.859 45.968 45.100 0.016 0.000 0.767 15 G HN 0.051 nan 8.290 nan 0.000 0.552 16 K N 0.382 120.755 120.400 -0.045 0.000 2.155 16 K HA 0.068 4.387 4.320 -0.002 0.000 0.203 16 K C 2.615 179.160 176.600 -0.092 0.000 1.052 16 K CA 0.425 56.687 56.287 -0.041 0.000 0.948 16 K CB -0.839 31.660 32.500 -0.001 0.000 0.728 16 K HN 0.288 nan 8.250 nan 0.000 0.448 17 V N 0.829 120.616 119.914 -0.212 0.000 2.287 17 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 17 V C 1.900 177.785 176.094 -0.348 0.000 1.053 17 V CA 1.919 64.004 62.300 -0.358 0.000 1.027 17 V CB -1.306 30.022 31.823 -0.825 0.000 0.646 17 V HN 0.574 nan 8.190 nan 0.000 0.447 18 G N 0.209 108.810 108.800 -0.333 0.000 2.685 18 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.329 18 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.329 18 G C 1.088 175.838 174.900 -0.249 0.000 1.271 18 G CA 0.884 45.861 45.100 -0.206 0.000 1.003 18 G HN 1.269 nan 8.290 nan 0.000 0.549 19 A N -0.770 121.912 122.820 -0.231 0.000 2.239 19 A HA 0.237 4.556 4.320 -0.002 0.000 0.209 19 A C 1.664 178.931 177.584 -0.528 0.000 1.171 19 A CA 1.737 53.579 52.037 -0.325 0.000 0.768 19 A CB -0.427 18.384 19.000 -0.315 0.000 0.790 19 A HN 0.705 nan 8.150 nan 0.000 0.478 20 H N -1.325 117.444 119.070 -0.503 0.000 2.575 20 H HA 0.254 4.808 4.556 -0.002 0.000 0.267 20 H C 2.316 177.077 175.328 -0.946 0.000 0.966 20 H CA 0.576 56.146 56.048 -0.797 0.000 1.165 20 H CB 0.090 29.113 29.762 -1.233 0.000 1.433 20 H HN 0.548 nan 8.280 nan 0.000 0.544 21 A N 1.393 123.863 122.820 -0.582 0.000 1.896 21 A HA -0.240 4.078 4.320 -0.002 0.000 0.220 21 A C 2.736 180.217 177.584 -0.171 0.000 1.206 21 A CA 2.067 53.873 52.037 -0.386 0.000 0.647 21 A CB -1.337 17.550 19.000 -0.188 0.000 0.828 21 A HN 0.472 nan 8.150 nan 0.000 0.455 22 G N -0.370 108.344 108.800 -0.144 0.000 2.491 22 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.218 22 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.218 22 G C 1.503 176.371 174.900 -0.054 0.000 1.180 22 G CA 1.415 46.474 45.100 -0.068 0.000 0.774 22 G HN 0.818 nan 8.290 nan 0.000 0.562 23 E N -0.495 119.639 120.200 -0.109 0.000 2.110 23 E HA -0.154 4.194 4.350 -0.002 0.000 0.193 23 E C 2.110 178.769 176.600 0.098 0.000 0.988 23 E CA 0.804 57.190 56.400 -0.023 0.000 0.804 23 E CB -0.470 29.215 29.700 -0.025 0.000 0.745 23 E HN 0.741 nan 8.360 nan 0.000 0.458 24 Y N 0.201 120.425 120.300 -0.126 0.000 2.263 24 Y HA -0.013 4.535 4.550 -0.002 0.000 0.292 24 Y C 2.658 178.528 175.900 -0.050 0.000 1.130 24 Y CA 0.077 58.084 58.100 -0.154 0.000 1.179 24 Y CB -0.131 38.190 38.460 -0.233 0.000 0.998 24 Y HN 0.236 nan 8.280 nan 0.000 0.532 25 G N 0.347 109.231 108.800 0.140 0.000 2.421 25 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 25 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 25 G C 1.857 176.788 174.900 0.051 0.000 1.171 25 G CA 0.982 46.142 45.100 0.100 0.000 0.775 25 G HN 0.430 nan 8.290 nan 0.000 0.543 26 A N 0.613 123.462 122.820 0.048 0.000 1.902 26 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 26 A C 2.170 179.769 177.584 0.026 0.000 1.181 26 A CA 2.070 54.131 52.037 0.039 0.000 0.623 26 A CB -0.498 18.520 19.000 0.030 0.000 0.818 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.282 119.943 120.200 0.042 0.000 2.106 27 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 27 E C 2.129 178.728 176.600 -0.002 0.000 0.984 27 E CA 0.905 57.326 56.400 0.035 0.000 0.806 27 E CB -0.223 29.518 29.700 0.068 0.000 0.750 27 E HN 0.547 nan 8.360 nan 0.000 0.458 28 A N 0.951 123.767 122.820 -0.006 0.000 1.933 28 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 28 A C 2.159 179.673 177.584 -0.115 0.000 1.175 28 A CA 0.907 52.920 52.037 -0.039 0.000 0.628 28 A CB -0.523 18.475 19.000 -0.004 0.000 0.814 28 A HN 0.272 nan 8.150 nan 0.000 0.444 29 L N -1.061 120.069 121.223 -0.155 0.000 1.994 29 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 29 L C 2.671 179.260 176.870 -0.469 0.000 1.071 29 L CA 1.916 56.508 54.840 -0.413 0.000 0.745 29 L CB -0.544 41.355 42.059 -0.268 0.000 0.892 29 L HN 0.555 nan 8.230 nan 0.000 0.431 30 E N 0.274 120.402 120.200 -0.121 0.000 2.085 30 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 30 E C 2.345 178.952 176.600 0.012 0.000 0.994 30 E CA 1.281 57.708 56.400 0.045 0.000 0.801 30 E CB 0.093 29.840 29.700 0.079 0.000 0.743 30 E HN 0.299 nan 8.360 nan 0.000 0.453 31 R N -0.060 120.421 120.500 -0.032 0.000 2.091 31 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 31 R C 2.565 178.855 176.300 -0.016 0.000 1.136 31 R CA 1.769 57.855 56.100 -0.023 0.000 0.959 31 R CB -0.389 29.889 30.300 -0.036 0.000 0.856 31 R HN 0.367 nan 8.270 nan 0.000 0.437 32 M N 0.118 119.686 119.600 -0.055 0.000 2.117 32 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 32 M C 1.347 177.710 176.300 0.105 0.000 1.065 32 M CA 1.732 57.063 55.300 0.052 0.000 1.114 32 M CB -0.029 32.490 32.600 -0.136 0.000 1.361 32 M HN -0.004 nan 8.290 nan 0.000 0.408 33 F N 0.917 120.914 119.950 0.079 0.000 2.134 33 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 33 F C 2.124 177.945 175.800 0.034 0.000 1.097 33 F CA 1.286 59.317 58.000 0.052 0.000 1.264 33 F CB -1.167 37.836 39.000 0.004 0.000 1.001 33 F HN 0.167 nan 8.300 nan 0.000 0.479 34 L N -1.302 120.023 121.223 0.170 0.000 2.095 34 L HA -0.137 4.202 4.340 -0.002 0.000 0.204 34 L C 2.303 179.142 176.870 -0.052 0.000 1.080 34 L CA 1.297 56.172 54.840 0.059 0.000 0.759 34 L CB -0.753 41.328 42.059 0.037 0.000 0.914 34 L HN 0.037 nan 8.230 nan 0.000 0.439 35 S N -0.840 114.753 115.700 -0.178 0.000 2.425 35 S HA 0.072 4.541 4.470 -0.002 0.000 0.225 35 S C 0.445 174.642 174.600 -0.673 0.000 1.024 35 S CA 0.610 58.495 58.200 -0.524 0.000 0.951 35 S CB 0.059 62.752 63.200 -0.845 0.000 0.796 35 S HN 0.215 nan 8.310 nan 0.000 0.498 36 F N 0.896 120.905 119.950 0.099 0.000 2.660 36 F HA 0.396 4.922 4.527 -0.001 0.000 0.352 36 F C -2.374 173.516 175.800 0.150 0.000 1.257 36 F CA -2.203 55.860 58.000 0.106 0.000 1.200 36 F CB 1.161 40.218 39.000 0.094 0.000 1.473 36 F HN -0.064 nan 8.300 nan 0.000 0.561 37 P HA -0.193 nan 4.420 nan 0.000 0.218 37 P C 1.872 179.294 177.300 0.202 0.000 1.146 37 P CA 1.693 64.909 63.100 0.194 0.000 0.813 37 P CB -0.101 31.666 31.700 0.112 0.000 0.778 38 T N -3.688 110.992 114.554 0.210 0.000 2.929 38 T HA -0.146 4.203 4.350 -0.002 0.000 0.271 38 T C 1.639 176.487 174.700 0.248 0.000 1.085 38 T CA 1.853 64.061 62.100 0.180 0.000 1.125 38 T CB -1.696 67.266 68.868 0.157 0.000 0.874 38 T HN 0.239 nan 8.240 nan 0.000 0.494 39 T N -0.473 114.296 114.554 0.358 0.000 3.035 39 T HA 0.112 4.461 4.350 -0.002 0.000 0.268 39 T C 1.814 176.886 174.700 0.621 0.000 1.109 39 T CA 0.460 62.868 62.100 0.512 0.000 1.119 39 T CB -0.388 68.749 68.868 0.448 0.000 0.900 39 T HN 0.421 nan 8.240 nan 0.000 0.503 40 K N 1.352 121.991 120.400 0.398 0.000 2.280 40 K HA -0.073 4.246 4.320 -0.002 0.000 0.202 40 K C 2.612 179.288 176.600 0.127 0.000 1.047 40 K CA 1.594 57.977 56.287 0.161 0.000 0.942 40 K CB -0.494 32.001 32.500 -0.008 0.000 0.739 40 K HN 0.685 nan 8.250 nan 0.000 0.457 41 T N -1.725 112.857 114.554 0.047 0.000 2.946 41 T HA -0.164 4.185 4.350 -0.002 0.000 0.271 41 T C 1.448 175.964 174.700 -0.307 0.000 1.104 41 T CA 0.978 62.979 62.100 -0.165 0.000 1.114 41 T CB -0.299 68.403 68.868 -0.276 0.000 0.867 41 T HN 0.190 nan 8.240 nan 0.000 0.513 42 Y N -0.159 120.136 120.300 -0.007 0.000 2.482 42 Y HA 0.424 4.973 4.550 -0.002 0.000 0.270 42 Y C 0.501 176.075 175.900 -0.543 0.000 1.152 42 Y CA -0.823 57.107 58.100 -0.284 0.000 1.292 42 Y CB 0.209 38.437 38.460 -0.388 0.000 1.070 42 Y HN 0.258 nan 8.280 nan 0.000 0.528 43 F N 0.294 120.216 119.950 -0.048 0.000 2.761 43 F HA 0.349 4.875 4.527 -0.002 0.000 0.367 43 F C -1.780 173.934 175.800 -0.143 0.000 1.386 43 F CA -2.269 55.547 58.000 -0.307 0.000 1.177 43 F CB 0.479 39.039 39.000 -0.732 0.000 1.092 43 F HN -0.118 nan 8.300 nan 0.000 0.517 44 P HA -0.190 nan 4.420 nan 0.000 0.222 44 P C 1.091 178.521 177.300 0.216 0.000 1.147 44 P CA 1.590 64.771 63.100 0.136 0.000 0.790 44 P CB -0.141 31.600 31.700 0.068 0.000 0.780 45 H N -3.011 116.119 119.070 0.099 0.000 2.539 45 H HA 0.223 4.778 4.556 -0.002 0.000 0.267 45 H C -0.008 175.541 175.328 0.368 0.000 0.982 45 H CA -0.681 55.478 56.048 0.185 0.000 1.146 45 H CB -0.864 29.001 29.762 0.173 0.000 1.382 45 H HN 0.015 nan 8.280 nan 0.000 0.577 46 F N 1.900 121.707 119.950 -0.238 0.000 2.458 46 F HA 0.240 4.766 4.527 -0.002 0.000 0.330 46 F C 0.315 176.041 175.800 -0.123 0.000 1.082 46 F CA -1.959 55.913 58.000 -0.215 0.000 0.995 46 F CB 1.522 40.377 39.000 -0.242 0.000 1.170 46 F HN -0.018 nan 8.300 nan 0.000 0.478 47 D N 2.972 123.381 120.400 0.015 0.000 2.339 47 D HA 0.191 4.830 4.640 -0.002 0.000 0.241 47 D C 0.133 176.431 176.300 -0.004 0.000 1.183 47 D CA 0.150 54.142 54.000 -0.013 0.000 0.859 47 D CB 0.433 41.201 40.800 -0.054 0.000 1.067 47 D HN 0.494 nan 8.370 nan 0.000 0.484 48 L N 2.871 124.083 121.223 -0.018 0.000 2.685 48 L HA 0.125 4.464 4.340 -0.002 0.000 0.233 48 L C 1.036 177.908 176.870 0.003 0.000 1.173 48 L CA -0.404 54.405 54.840 -0.052 0.000 0.961 48 L CB -0.433 41.484 42.059 -0.237 0.000 1.217 48 L HN 0.323 nan 8.230 nan 0.000 0.478 49 S N -1.858 113.851 115.700 0.016 0.000 2.584 49 S HA 0.015 4.484 4.470 -0.002 0.000 0.270 49 S C 0.111 174.756 174.600 0.075 0.000 1.346 49 S CA -0.435 57.795 58.200 0.051 0.000 1.018 49 S CB 0.482 63.707 63.200 0.042 0.000 0.899 49 S HN 0.367 nan 8.310 nan 0.000 0.542 50 H N 0.910 119.994 119.070 0.025 0.000 3.145 50 H HA 0.364 4.919 4.556 -0.002 0.000 0.288 50 H C 1.535 176.877 175.328 0.024 0.000 0.969 50 H CA 1.549 57.615 56.048 0.031 0.000 1.444 50 H CB -0.562 29.215 29.762 0.024 0.000 1.500 50 H HN 1.249 nan 8.280 nan 0.000 0.552 51 G N 3.538 112.138 108.800 -0.333 0.000 2.137 51 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.237 51 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.237 51 G C 0.357 175.203 174.900 -0.091 0.000 1.002 51 G CA 0.353 45.317 45.100 -0.226 0.000 0.702 51 G HN 0.947 nan 8.290 nan 0.000 0.515 52 S N -0.250 115.411 115.700 -0.064 0.000 2.549 52 S HA 0.575 5.044 4.470 -0.002 0.000 0.286 52 S C 1.846 176.404 174.600 -0.070 0.000 1.314 52 S CA 0.669 58.836 58.200 -0.055 0.000 1.062 52 S CB 1.263 64.436 63.200 -0.045 0.000 0.865 52 S HN 1.727 nan 8.310 nan 0.000 0.498 53 A N 3.855 126.626 122.820 -0.082 0.000 2.014 53 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 53 A C 2.216 179.728 177.584 -0.119 0.000 1.163 53 A CA 1.336 53.325 52.037 -0.081 0.000 0.652 53 A CB -0.688 18.270 19.000 -0.070 0.000 0.808 53 A HN 0.953 nan 8.150 nan 0.000 0.449 54 Q N -0.529 119.140 119.800 -0.219 0.000 2.084 54 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 54 Q C 2.111 177.952 176.000 -0.265 0.000 0.978 54 Q CA 1.742 57.274 55.803 -0.451 0.000 0.844 54 Q CB -0.224 27.961 28.738 -0.920 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.426 55 V N 1.067 120.935 119.914 -0.077 0.000 2.295 55 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 55 V C 2.229 178.395 176.094 0.120 0.000 1.049 55 V CA 1.496 63.888 62.300 0.154 0.000 1.024 55 V CB -0.459 31.457 31.823 0.155 0.000 0.648 55 V HN 0.246 nan 8.190 nan 0.000 0.447 56 K N 0.552 120.972 120.400 0.034 0.000 2.032 56 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 56 K C 2.241 178.864 176.600 0.037 0.000 1.048 56 K CA 1.713 58.012 56.287 0.019 0.000 0.927 56 K CB -1.045 31.446 32.500 -0.016 0.000 0.712 56 K HN 0.550 nan 8.250 nan 0.000 0.441 57 G N -0.241 108.580 108.800 0.035 0.000 2.402 57 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.216 57 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.216 57 G C 1.541 176.525 174.900 0.141 0.000 1.162 57 G CA 1.113 46.247 45.100 0.058 0.000 0.777 57 G HN 0.388 nan 8.290 nan 0.000 0.539 58 H N 0.688 119.829 119.070 0.119 0.000 2.363 58 H HA 0.057 4.612 4.556 -0.002 0.000 0.301 58 H C 2.704 178.135 175.328 0.170 0.000 1.074 58 H CA 1.636 57.824 56.048 0.233 0.000 1.354 58 H CB -0.548 29.488 29.762 0.458 0.000 1.397 58 H HN 0.222 nan 8.280 nan 0.000 0.516 59 G N 0.631 109.478 108.800 0.078 0.000 2.469 59 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.219 59 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.219 59 G C 1.745 176.643 174.900 -0.004 0.000 1.150 59 G CA 0.879 45.987 45.100 0.013 0.000 0.763 59 G HN 0.395 nan 8.290 nan 0.000 0.561 60 K N 0.567 120.974 120.400 0.011 0.000 2.057 60 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 60 K C 2.576 179.188 176.600 0.020 0.000 1.049 60 K CA 1.265 57.563 56.287 0.017 0.000 0.931 60 K CB -0.172 32.339 32.500 0.017 0.000 0.714 60 K HN 0.229 nan 8.250 nan 0.000 0.440 61 K N 0.289 120.687 120.400 -0.002 0.000 2.032 61 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 61 K C 2.120 178.709 176.600 -0.017 0.000 1.048 61 K CA 1.553 57.841 56.287 0.002 0.000 0.927 61 K CB -0.277 32.237 32.500 0.025 0.000 0.712 61 K HN 0.015 nan 8.250 nan 0.000 0.441 62 V N 1.596 121.450 119.914 -0.100 0.000 2.343 62 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 62 V C 2.488 178.617 176.094 0.058 0.000 1.051 62 V CA 2.022 64.299 62.300 -0.039 0.000 1.036 62 V CB -0.756 31.011 31.823 -0.093 0.000 0.654 62 V HN 0.360 nan 8.190 nan 0.000 0.451 63 A N -0.124 122.759 122.820 0.105 0.000 1.902 63 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 63 A C 1.970 179.695 177.584 0.236 0.000 1.181 63 A CA 1.981 54.167 52.037 0.249 0.000 0.623 63 A CB -0.641 18.493 19.000 0.224 0.000 0.818 63 A HN 0.522 nan 8.150 nan 0.000 0.443 64 D N 0.061 120.544 120.400 0.138 0.000 2.144 64 D HA -0.042 4.597 4.640 -0.002 0.000 0.199 64 D C 2.145 178.504 176.300 0.098 0.000 0.984 64 D CA 1.447 55.520 54.000 0.122 0.000 0.834 64 D CB -0.315 40.536 40.800 0.084 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.203 123.066 122.820 0.071 0.000 1.929 65 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 65 A C 2.311 179.892 177.584 -0.005 0.000 1.176 65 A CA 0.642 52.704 52.037 0.042 0.000 0.628 65 A CB -0.546 18.480 19.000 0.043 0.000 0.816 65 A HN 0.195 nan 8.150 nan 0.000 0.444 66 L N -0.858 120.338 121.223 -0.044 0.000 2.056 66 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 66 L C 2.741 179.401 176.870 -0.349 0.000 1.078 66 L CA 1.683 56.386 54.840 -0.228 0.000 0.749 66 L CB -0.881 40.966 42.059 -0.354 0.000 0.901 66 L HN 0.323 nan 8.230 nan 0.000 0.433 67 T N -0.562 113.909 114.554 -0.138 0.000 2.759 67 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 67 T C 1.662 176.363 174.700 0.002 0.000 1.042 67 T CA 1.846 63.962 62.100 0.027 0.000 1.140 67 T CB -0.312 68.773 68.868 0.361 0.000 0.864 67 T HN 0.281 nan 8.240 nan 0.000 0.455 68 N N 0.999 119.725 118.700 0.044 0.000 2.188 68 N HA 0.009 4.748 4.740 -0.002 0.000 0.184 68 N C 1.848 177.430 175.510 0.121 0.000 1.018 68 N CA 1.212 54.324 53.050 0.104 0.000 0.858 68 N CB -0.319 38.236 38.487 0.115 0.000 0.989 68 N HN 0.360 nan 8.380 nan 0.000 0.426 69 A N -0.279 122.575 122.820 0.057 0.000 1.929 69 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 69 A C 2.290 179.948 177.584 0.124 0.000 1.176 69 A CA 1.237 53.336 52.037 0.104 0.000 0.628 69 A CB -0.674 18.360 19.000 0.056 0.000 0.816 69 A HN 0.161 nan 8.150 nan 0.000 0.444 70 V N -0.011 119.899 119.914 -0.007 0.000 2.343 70 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 70 V C 3.005 179.039 176.094 -0.100 0.000 1.051 70 V CA 1.853 64.064 62.300 -0.149 0.000 1.036 70 V CB -1.257 30.357 31.823 -0.348 0.000 0.654 70 V HN 0.584 nan 8.190 nan 0.000 0.451 71 A N -1.351 121.404 122.820 -0.108 0.000 2.019 71 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 71 A C 1.628 178.918 177.584 -0.490 0.000 1.164 71 A CA 1.384 53.270 52.037 -0.251 0.000 0.644 71 A CB -0.447 18.409 19.000 -0.239 0.000 0.805 71 A HN 0.706 nan 8.150 nan 0.000 0.449 72 H N -1.410 117.668 119.070 0.013 0.000 2.528 72 H HA 0.213 4.768 4.556 -0.002 0.000 0.256 72 H C 1.185 176.528 175.328 0.025 0.000 1.204 72 H CA -0.027 56.030 56.048 0.016 0.000 0.955 72 H CB 0.290 30.060 29.762 0.014 0.000 1.817 72 H HN 0.196 nan 8.280 nan 0.000 0.579 73 V N 0.651 120.604 119.914 0.066 0.000 2.660 73 V HA -0.207 3.912 4.120 -0.002 0.000 0.257 73 V C 1.141 177.279 176.094 0.073 0.000 1.088 73 V CA 2.032 64.379 62.300 0.078 0.000 1.106 73 V CB 0.057 31.890 31.823 0.017 0.000 0.686 73 V HN 0.461 nan 8.190 nan 0.000 0.481 74 D N -0.847 119.592 120.400 0.065 0.000 2.340 74 D HA 0.088 4.727 4.640 -0.002 0.000 0.217 74 D C 0.295 176.632 176.300 0.061 0.000 1.081 74 D CA 0.414 54.446 54.000 0.053 0.000 0.842 74 D CB 0.548 41.372 40.800 0.039 0.000 0.934 74 D HN 0.515 nan 8.370 nan 0.000 0.511 75 D N -0.125 120.325 120.400 0.083 0.000 3.279 75 D HA 0.115 4.754 4.640 -0.002 0.000 0.336 75 D C 1.465 177.789 176.300 0.040 0.000 1.512 75 D CA -0.083 53.950 54.000 0.055 0.000 0.754 75 D CB 0.113 40.950 40.800 0.061 0.000 1.278 75 D HN -0.187 nan 8.370 nan 0.000 0.553 76 M N 0.008 119.633 119.600 0.043 0.000 2.108 76 M HA -0.047 4.432 4.480 -0.002 0.000 0.261 76 M C -0.837 175.451 176.300 -0.021 0.000 1.066 76 M CA 1.836 57.147 55.300 0.019 0.000 1.107 76 M CB -1.116 31.488 32.600 0.008 0.000 1.356 76 M HN 0.099 nan 8.290 nan 0.000 0.406 77 P HA -0.121 nan 4.420 nan 0.000 0.216 77 P C 0.838 178.117 177.300 -0.035 0.000 1.150 77 P CA 1.203 64.280 63.100 -0.037 0.000 0.837 77 P CB -0.134 31.547 31.700 -0.032 0.000 0.786 78 N N -0.863 117.816 118.700 -0.035 0.000 2.251 78 N HA -0.004 4.735 4.740 -0.002 0.000 0.181 78 N C 1.746 177.212 175.510 -0.073 0.000 1.019 78 N CA 1.189 54.210 53.050 -0.047 0.000 0.862 78 N CB -0.763 37.696 38.487 -0.047 0.000 0.992 78 N HN 0.011 nan 8.380 nan 0.000 0.429 79 A N 1.158 123.921 122.820 -0.094 0.000 1.978 79 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 79 A C 1.976 179.525 177.584 -0.058 0.000 1.170 79 A CA 1.055 53.013 52.037 -0.133 0.000 0.636 79 A CB -0.429 18.512 19.000 -0.099 0.000 0.810 79 A HN 0.225 nan 8.150 nan 0.000 0.448 80 L N -1.442 119.759 121.223 -0.037 0.000 2.693 80 L HA 0.114 4.453 4.340 -0.002 0.000 0.235 80 L C 2.216 179.078 176.870 -0.014 0.000 1.127 80 L CA 0.195 55.022 54.840 -0.023 0.000 0.914 80 L CB 0.012 42.045 42.059 -0.044 0.000 1.193 80 L HN 0.301 nan 8.230 nan 0.000 0.502 81 S N 1.107 116.797 115.700 -0.017 0.000 2.378 81 S HA -0.347 4.122 4.470 -0.002 0.000 0.229 81 S C 2.231 176.841 174.600 0.017 0.000 1.052 81 S CA 2.130 60.327 58.200 -0.005 0.000 1.084 81 S CB -0.033 63.163 63.200 -0.007 0.000 0.950 81 S HN 0.573 nan 8.310 nan 0.000 0.440 82 A N 0.494 123.329 122.820 0.025 0.000 1.908 82 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 82 A C 2.096 179.723 177.584 0.071 0.000 1.181 82 A CA 1.650 53.713 52.037 0.043 0.000 0.627 82 A CB -0.737 18.287 19.000 0.040 0.000 0.818 82 A HN 0.477 nan 8.150 nan 0.000 0.445 83 L N -0.509 120.766 121.223 0.086 0.000 2.093 83 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 83 L C 2.734 179.734 176.870 0.217 0.000 1.085 83 L CA 2.145 57.088 54.840 0.171 0.000 0.755 83 L CB -0.732 41.408 42.059 0.134 0.000 0.904 83 L HN 0.393 nan 8.230 nan 0.000 0.435 84 S N -0.956 114.795 115.700 0.086 0.000 2.356 84 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 84 S C 1.723 176.330 174.600 0.011 0.000 1.032 84 S CA 1.549 59.770 58.200 0.035 0.000 1.005 84 S CB -0.256 62.934 63.200 -0.016 0.000 0.867 84 S HN 0.505 nan 8.310 nan 0.000 0.449 85 D N 0.922 121.318 120.400 -0.005 0.000 2.084 85 D HA -0.087 4.552 4.640 -0.002 0.000 0.194 85 D C 1.996 178.251 176.300 -0.074 0.000 0.990 85 D CA 1.015 54.980 54.000 -0.060 0.000 0.826 85 D CB -0.592 40.259 40.800 0.085 0.000 0.971 85 D HN 0.330 nan 8.370 nan 0.000 0.453 86 L N 0.779 122.019 121.223 0.027 0.000 2.013 86 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 86 L C 2.143 178.967 176.870 -0.075 0.000 1.073 86 L CA 1.990 56.826 54.840 -0.006 0.000 0.753 86 L CB -0.614 41.449 42.059 0.007 0.000 0.890 86 L HN 0.064 nan 8.230 nan 0.000 0.432 87 H N -1.074 117.997 119.070 0.001 0.000 2.395 87 H HA 0.065 4.620 4.556 -0.002 0.000 0.299 87 H C 2.123 177.368 175.328 -0.138 0.000 1.070 87 H CA 1.351 57.439 56.048 0.066 0.000 1.356 87 H CB -0.309 29.619 29.762 0.275 0.000 1.401 87 H HN 0.504 nan 8.280 nan 0.000 0.524 88 A N 0.007 122.695 122.820 -0.220 0.000 1.898 88 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 88 A C 1.566 178.794 177.584 -0.594 0.000 1.181 88 A CA 1.712 53.317 52.037 -0.721 0.000 0.620 88 A CB -0.450 18.125 19.000 -0.708 0.000 0.819 88 A HN 0.575 nan 8.150 nan 0.000 0.442 89 H N -2.289 116.684 119.070 -0.162 0.000 2.516 89 H HA 0.194 4.748 4.556 -0.002 0.000 0.284 89 H C 2.016 177.281 175.328 -0.105 0.000 0.999 89 H CA 0.968 56.943 56.048 -0.122 0.000 1.303 89 H CB 0.460 30.180 29.762 -0.070 0.000 1.452 89 H HN 0.391 nan 8.280 nan 0.000 0.530 90 K N 0.911 121.306 120.400 -0.008 0.000 2.309 90 K HA 0.087 4.406 4.320 -0.002 0.000 0.210 90 K C 1.722 178.277 176.600 -0.075 0.000 1.114 90 K CA 0.190 56.455 56.287 -0.037 0.000 0.912 90 K CB 0.332 32.812 32.500 -0.033 0.000 1.198 90 K HN 0.113 nan 8.250 nan 0.000 0.471 91 L N 0.958 122.112 121.223 -0.115 0.000 2.093 91 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 91 L C 0.559 177.409 176.870 -0.035 0.000 1.085 91 L CA 0.688 55.461 54.840 -0.112 0.000 0.755 91 L CB -0.426 41.498 42.059 -0.225 0.000 0.904 91 L HN 0.239 nan 8.230 nan 0.000 0.435 92 R N -0.068 120.393 120.500 -0.065 0.000 3.251 92 R HA -0.138 4.201 4.340 -0.002 0.000 0.249 92 R C -0.673 175.716 176.300 0.148 0.000 0.949 92 R CA -0.175 55.890 56.100 -0.058 0.000 0.645 92 R CB -1.965 28.300 30.300 -0.057 0.000 1.065 92 R HN 0.090 nan 8.270 nan 0.000 0.452 93 V N 1.082 121.113 119.914 0.196 0.000 2.572 93 V HA -0.002 4.117 4.120 -0.002 0.000 0.291 93 V C 1.174 177.456 176.094 0.314 0.000 1.039 93 V CA -0.147 62.142 62.300 -0.018 0.000 1.055 93 V CB 1.219 32.880 31.823 -0.270 0.000 0.969 93 V HN 0.248 nan 8.190 nan 0.000 0.482 94 D N 6.297 126.830 120.400 0.222 0.000 2.425 94 D HA 0.062 4.701 4.640 -0.002 0.000 0.247 94 D C -1.546 174.877 176.300 0.206 0.000 1.147 94 D CA -1.283 52.877 54.000 0.267 0.000 0.879 94 D CB 1.946 42.895 40.800 0.249 0.000 1.179 94 D HN 0.248 nan 8.370 nan 0.000 0.456 95 P HA -0.211 nan 4.420 nan 0.000 0.216 95 P C 1.527 178.914 177.300 0.145 0.000 1.154 95 P CA 1.302 64.441 63.100 0.065 0.000 0.865 95 P CB 0.037 31.660 31.700 -0.129 0.000 0.789 96 V N -2.706 117.253 119.914 0.076 0.000 2.720 96 V HA -0.242 3.877 4.120 -0.002 0.000 0.256 96 V C 1.510 177.606 176.094 0.002 0.000 1.082 96 V CA 2.133 64.452 62.300 0.032 0.000 1.101 96 V CB -1.866 29.967 31.823 0.016 0.000 0.693 96 V HN 0.054 nan 8.190 nan 0.000 0.479 97 N N 0.471 119.165 118.700 -0.009 0.000 2.331 97 N HA 0.047 4.786 4.740 -0.002 0.000 0.180 97 N C 1.417 176.797 175.510 -0.217 0.000 1.019 97 N CA 1.544 54.507 53.050 -0.145 0.000 0.881 97 N CB -0.469 37.885 38.487 -0.221 0.000 0.972 97 N HN 0.572 nan 8.380 nan 0.000 0.435 98 F N 1.515 121.390 119.950 -0.125 0.000 2.126 98 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 98 F C 2.290 178.021 175.800 -0.115 0.000 1.096 98 F CA 1.089 59.011 58.000 -0.130 0.000 1.255 98 F CB -0.270 38.628 39.000 -0.170 0.000 0.997 98 F HN 0.083 nan 8.300 nan 0.000 0.479 99 K N 0.967 121.390 120.400 0.039 0.000 2.209 99 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 99 K C 1.590 178.137 176.600 -0.088 0.000 1.048 99 K CA 1.608 57.881 56.287 -0.023 0.000 0.940 99 K CB -0.617 31.856 32.500 -0.045 0.000 0.729 99 K HN 0.321 nan 8.250 nan 0.000 0.451 100 L N 0.192 121.299 121.223 -0.194 0.000 2.095 100 L HA -0.030 4.309 4.340 -0.002 0.000 0.204 100 L C 2.436 179.240 176.870 -0.110 0.000 1.080 100 L CA 0.311 54.932 54.840 -0.365 0.000 0.759 100 L CB -0.522 41.165 42.059 -0.620 0.000 0.914 100 L HN 0.168 nan 8.230 nan 0.000 0.439 101 L N -0.454 120.720 121.223 -0.083 0.000 2.027 101 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 101 L C 2.617 179.496 176.870 0.015 0.000 1.074 101 L CA 1.642 56.457 54.840 -0.042 0.000 0.745 101 L CB -0.524 41.483 42.059 -0.087 0.000 0.898 101 L HN 0.068 nan 8.230 nan 0.000 0.433 102 S N -0.956 114.763 115.700 0.031 0.000 2.369 102 S HA -0.354 4.115 4.470 -0.002 0.000 0.225 102 S C 1.970 176.633 174.600 0.105 0.000 1.043 102 S CA 1.791 60.031 58.200 0.067 0.000 1.074 102 S CB -0.752 62.487 63.200 0.065 0.000 0.962 102 S HN 0.790 nan 8.310 nan 0.000 0.433 103 H N 0.477 119.565 119.070 0.030 0.000 2.319 103 H HA -0.113 4.441 4.556 -0.002 0.000 0.297 103 H C 2.124 177.502 175.328 0.084 0.000 1.097 103 H CA 1.959 58.048 56.048 0.068 0.000 1.285 103 H CB -0.777 29.025 29.762 0.066 0.000 1.368 103 H HN 0.408 nan 8.280 nan 0.000 0.495 104 C N -0.131 119.160 119.300 -0.014 0.000 2.432 104 C HA -0.017 4.441 4.460 -0.002 0.000 0.280 104 C C 2.749 177.686 174.990 -0.089 0.000 1.353 104 C CA 0.398 59.365 59.018 -0.086 0.000 1.766 104 C CB -1.105 26.658 27.740 0.037 0.000 1.924 104 C HN 0.534 nan 8.230 nan 0.000 0.509 105 L N 0.413 121.622 121.223 -0.023 0.000 2.056 105 L HA -0.019 4.320 4.340 -0.002 0.000 0.207 105 L C 2.343 179.210 176.870 -0.006 0.000 1.078 105 L CA 1.607 56.465 54.840 0.029 0.000 0.749 105 L CB -0.961 41.157 42.059 0.098 0.000 0.901 105 L HN 0.308 nan 8.230 nan 0.000 0.433 106 L N -1.938 119.271 121.223 -0.024 0.000 2.046 106 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 106 L C 2.431 179.116 176.870 -0.309 0.000 1.077 106 L CA 0.926 55.726 54.840 -0.066 0.000 0.747 106 L CB -0.511 41.579 42.059 0.050 0.000 0.896 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.445 119.278 119.914 -0.318 0.000 2.295 107 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 107 V C 2.561 178.463 176.094 -0.319 0.000 1.049 107 V CA 2.368 64.462 62.300 -0.344 0.000 1.024 107 V CB -0.716 30.915 31.823 -0.320 0.000 0.648 107 V HN 0.492 nan 8.190 nan 0.000 0.447 108 T N 0.554 114.969 114.554 -0.231 0.000 2.684 108 T HA -0.154 4.194 4.350 -0.002 0.000 0.267 108 T C 1.876 176.423 174.700 -0.255 0.000 1.036 108 T CA 1.666 63.659 62.100 -0.178 0.000 1.148 108 T CB -0.321 68.481 68.868 -0.109 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.436 109 L N 0.783 121.829 121.223 -0.294 0.000 2.017 109 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 109 L C 3.121 179.684 176.870 -0.511 0.000 1.073 109 L CA 1.225 55.879 54.840 -0.309 0.000 0.745 109 L CB -0.798 41.197 42.059 -0.107 0.000 0.894 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N 0.276 122.539 122.820 -0.930 0.000 1.908 110 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 110 A C 2.482 179.761 177.584 -0.507 0.000 1.181 110 A CA 1.989 53.358 52.037 -1.113 0.000 0.627 110 A CB -0.774 17.534 19.000 -1.153 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.445 111 A N -2.236 120.322 122.820 -0.437 0.000 2.067 111 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 111 A C 1.923 179.202 177.584 -0.507 0.000 1.158 111 A CA 1.408 53.199 52.037 -0.411 0.000 0.661 111 A CB -0.596 18.146 19.000 -0.430 0.000 0.801 111 A HN 0.702 nan 8.150 nan 0.000 0.452 112 H N -1.766 117.077 119.070 -0.378 0.000 2.729 112 H HA 0.319 4.874 4.556 -0.002 0.000 0.263 112 H C -0.123 175.076 175.328 -0.215 0.000 0.961 112 H CA 0.327 56.159 56.048 -0.360 0.000 1.217 112 H CB 0.486 29.811 29.762 -0.728 0.000 1.447 112 H HN 0.309 nan 8.280 nan 0.000 0.496 113 L N 3.096 124.270 121.223 -0.081 0.000 2.784 113 L HA 0.203 4.542 4.340 -0.002 0.000 0.241 113 L C -1.638 175.250 176.870 0.030 0.000 1.352 113 L CA -1.337 53.502 54.840 -0.001 0.000 0.911 113 L CB 1.350 43.441 42.059 0.053 0.000 1.227 113 L HN -0.059 nan 8.230 nan 0.000 0.501 114 P HA -0.247 nan 4.420 nan 0.000 0.216 114 P C 1.412 178.750 177.300 0.064 0.000 1.153 114 P CA 1.695 64.808 63.100 0.021 0.000 0.858 114 P CB 0.498 32.188 31.700 -0.016 0.000 0.789 115 A N 0.620 123.468 122.820 0.047 0.000 1.929 115 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 115 A C 2.098 179.719 177.584 0.062 0.000 1.176 115 A CA 1.222 53.286 52.037 0.046 0.000 0.628 115 A CB -0.716 18.300 19.000 0.027 0.000 0.816 115 A HN 0.218 nan 8.150 nan 0.000 0.444 116 E N -1.085 119.165 120.200 0.083 0.000 2.318 116 E HA -0.019 4.330 4.350 -0.002 0.000 0.193 116 E C 0.191 176.868 176.600 0.128 0.000 0.998 116 E CA 0.000 56.454 56.400 0.089 0.000 0.859 116 E CB -0.419 29.334 29.700 0.088 0.000 0.812 116 E HN 0.515 nan 8.360 nan 0.000 0.492 117 F N 4.423 124.377 119.950 0.007 0.000 2.651 117 F HA 0.027 4.554 4.527 -0.001 0.000 0.369 117 F C 0.622 176.443 175.800 0.036 0.000 1.187 117 F CA -0.196 57.811 58.000 0.011 0.000 1.335 117 F CB -0.526 38.458 39.000 -0.028 0.000 1.707 117 F HN -0.188 nan 8.300 nan 0.000 0.637 118 T N 0.037 114.527 114.554 -0.105 0.000 2.816 118 T HA 0.280 4.629 4.350 -0.002 0.000 0.282 118 T C -1.546 173.038 174.700 -0.193 0.000 0.993 118 T CA -1.681 60.363 62.100 -0.094 0.000 0.994 118 T CB 1.332 70.172 68.868 -0.046 0.000 1.025 118 T HN 0.041 nan 8.240 nan 0.000 0.529 119 P HA -0.059 nan 4.420 nan 0.000 0.216 119 P C 1.663 178.887 177.300 -0.127 0.000 1.153 119 P CA 1.684 64.721 63.100 -0.104 0.000 0.858 119 P CB -0.334 31.330 31.700 -0.060 0.000 0.789 120 A N -0.843 121.920 122.820 -0.095 0.000 1.898 120 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 120 A C 2.340 179.875 177.584 -0.082 0.000 1.181 120 A CA 1.700 53.691 52.037 -0.075 0.000 0.620 120 A CB -1.627 17.343 19.000 -0.050 0.000 0.819 120 A HN 0.038 nan 8.150 nan 0.000 0.442 121 V N -0.578 119.267 119.914 -0.114 0.000 2.379 121 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 121 V C 2.386 178.389 176.094 -0.151 0.000 1.044 121 V CA 2.161 64.395 62.300 -0.110 0.000 1.036 121 V CB -1.016 30.751 31.823 -0.094 0.000 0.664 121 V HN 0.860 nan 8.190 nan 0.000 0.453 122 H N 0.326 119.087 119.070 -0.516 0.000 2.319 122 H HA -0.224 4.331 4.556 -0.001 0.000 0.297 122 H C 2.253 177.484 175.328 -0.161 0.000 1.097 122 H CA 1.626 57.317 56.048 -0.596 0.000 1.285 122 H CB 0.071 29.388 29.762 -0.741 0.000 1.368 122 H HN 0.416 nan 8.280 nan 0.000 0.495 123 A N 0.151 122.946 122.820 -0.043 0.000 1.877 123 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 123 A C 2.614 180.217 177.584 0.032 0.000 1.186 123 A CA 1.870 53.878 52.037 -0.048 0.000 0.620 123 A CB -0.864 18.083 19.000 -0.088 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 S N -0.201 115.517 115.700 0.029 0.000 2.368 124 S HA -0.083 4.386 4.470 -0.002 0.000 0.225 124 S C 1.829 176.507 174.600 0.129 0.000 1.030 124 S CA 1.438 59.671 58.200 0.055 0.000 0.999 124 S CB -0.424 62.788 63.200 0.020 0.000 0.844 124 S HN 0.490 nan 8.310 nan 0.000 0.459 125 L N 0.882 122.203 121.223 0.163 0.000 2.093 125 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 125 L C 2.349 179.398 176.870 0.298 0.000 1.085 125 L CA 1.323 56.325 54.840 0.271 0.000 0.755 125 L CB -0.502 41.736 42.059 0.297 0.000 0.904 125 L HN 0.290 nan 8.230 nan 0.000 0.435 126 D N 0.213 120.762 120.400 0.249 0.000 2.097 126 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 126 D C 2.154 178.539 176.300 0.140 0.000 0.989 126 D CA 1.351 55.476 54.000 0.209 0.000 0.827 126 D CB 0.198 41.131 40.800 0.221 0.000 0.966 126 D HN 0.067 nan 8.370 nan 0.000 0.456 127 K N -0.841 119.634 120.400 0.124 0.000 2.097 127 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 127 K C 1.979 178.647 176.600 0.113 0.000 1.049 127 K CA 0.850 57.190 56.287 0.089 0.000 0.933 127 K CB -0.286 32.258 32.500 0.074 0.000 0.717 127 K HN 0.201 nan 8.250 nan 0.000 0.442 128 F N 1.779 121.737 119.950 0.013 0.000 2.075 128 F HA -0.146 4.380 4.527 -0.003 0.000 0.297 128 F C 1.670 177.458 175.800 -0.020 0.000 1.113 128 F CA 1.355 59.349 58.000 -0.009 0.000 1.218 128 F CB -0.324 38.673 39.000 -0.006 0.000 0.984 128 F HN -0.138 nan 8.300 nan 0.000 0.472 129 L N 0.059 121.214 121.223 -0.114 0.000 2.131 129 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 129 L C 2.761 179.525 176.870 -0.176 0.000 1.092 129 L CA 1.053 55.765 54.840 -0.214 0.000 0.759 129 L CB -1.228 40.826 42.059 -0.009 0.000 0.903 129 L HN 0.280 nan 8.230 nan 0.000 0.435 130 A N -0.733 122.030 122.820 -0.095 0.000 1.898 130 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 130 A C 2.533 180.029 177.584 -0.146 0.000 1.181 130 A CA 1.988 53.971 52.037 -0.090 0.000 0.620 130 A CB -0.525 18.449 19.000 -0.042 0.000 0.819 130 A HN 0.341 nan 8.150 nan 0.000 0.442 131 S N -0.527 115.074 115.700 -0.165 0.000 2.355 131 S HA -0.116 4.353 4.470 -0.002 0.000 0.222 131 S C 1.920 176.369 174.600 -0.253 0.000 1.031 131 S CA 1.381 59.475 58.200 -0.176 0.000 0.993 131 S CB -0.411 62.707 63.200 -0.137 0.000 0.859 131 S HN 0.333 nan 8.310 nan 0.000 0.453 132 V N 1.625 121.311 119.914 -0.380 0.000 2.295 132 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 132 V C 2.426 178.339 176.094 -0.302 0.000 1.049 132 V CA 1.904 63.977 62.300 -0.378 0.000 1.024 132 V CB -0.898 30.612 31.823 -0.521 0.000 0.648 132 V HN 0.423 nan 8.190 nan 0.000 0.447 133 S N -0.336 115.200 115.700 -0.273 0.000 2.370 133 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 133 S C 2.070 176.401 174.600 -0.448 0.000 1.033 133 S CA 2.038 60.039 58.200 -0.331 0.000 1.011 133 S CB -0.483 62.612 63.200 -0.176 0.000 0.852 133 S HN 0.695 nan 8.310 nan 0.000 0.457 134 T N 2.070 116.436 114.554 -0.313 0.000 2.746 134 T HA -0.067 4.282 4.350 -0.002 0.000 0.267 134 T C 1.935 176.471 174.700 -0.272 0.000 1.039 134 T CA 1.266 63.201 62.100 -0.275 0.000 1.142 134 T CB -0.422 68.336 68.868 -0.182 0.000 0.866 134 T HN 0.196 nan 8.240 nan 0.000 0.444 135 V N 1.595 121.361 119.914 -0.246 0.000 2.261 135 V HA -0.095 4.024 4.120 -0.002 0.000 0.246 135 V C 2.479 178.431 176.094 -0.237 0.000 1.047 135 V CA 1.445 63.626 62.300 -0.198 0.000 1.015 135 V CB -0.699 31.028 31.823 -0.160 0.000 0.642 135 V HN 0.451 nan 8.190 nan 0.000 0.446 136 L N -0.368 120.653 121.223 -0.337 0.000 2.261 136 L HA -0.147 4.192 4.340 -0.002 0.000 0.216 136 L C 2.103 178.722 176.870 -0.418 0.000 1.114 136 L CA 1.530 56.139 54.840 -0.385 0.000 0.777 136 L CB -0.575 41.164 42.059 -0.533 0.000 0.910 136 L HN 0.343 nan 8.230 nan 0.000 0.440 137 T N -1.865 112.354 114.554 -0.559 0.000 3.044 137 T HA 0.025 4.374 4.350 -0.002 0.000 0.260 137 T C 1.771 176.284 174.700 -0.313 0.000 1.019 137 T CA 0.639 62.334 62.100 -0.674 0.000 0.921 137 T CB 0.228 68.528 68.868 -0.947 0.000 1.053 137 T HN 0.448 nan 8.240 nan 0.000 0.533 138 S N 1.471 117.062 115.700 -0.182 0.000 2.399 138 S HA -0.021 4.448 4.470 -0.002 0.000 0.231 138 S C 1.545 176.140 174.600 -0.009 0.000 1.022 138 S CA 0.817 58.959 58.200 -0.096 0.000 0.983 138 S CB -0.244 62.902 63.200 -0.090 0.000 0.803 138 S HN 0.381 nan 8.310 nan 0.000 0.480 139 K N 0.060 120.486 120.400 0.043 0.000 2.397 139 K HA 0.321 4.640 4.320 -0.002 0.000 0.202 139 K C -0.300 176.362 176.600 0.103 0.000 1.022 139 K CA -0.350 55.967 56.287 0.051 0.000 1.141 139 K CB 0.079 32.562 32.500 -0.028 0.000 0.857 139 K HN 0.446 nan 8.250 nan 0.000 0.514 140 Y N 0.000 120.252 120.300 -0.080 0.000 2.660 140 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 140 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 140 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 140 Y HN 0.000 nan 8.280 nan 0.000 0.758