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 2zwo_1_B DATA FIRST_RESID 2 DATA SEQUENCE EQNTIRVIVS VDKAKFNPHE VLGIGGHIVY QFKLIPAVVV DVPANAVGKL DATA SEQUENCE KKMPGVEKVE FDHQAVLLGK PSWXXXXSTQ PAQTIPWGIE RVKAPSVWSI DATA SEQUENCE TDGSVSVIQV AVLDTGVDYD HPDLAANIAW cVSTLRGKVS TKLRDcADQN DATA SEQUENCE GHGTHVIGTI AALNNDIGVV GVAPGVQIYS VRVLDARGSG SYSDIAIGIE DATA SEQUENCE QAILGPDGVA DKDGDGIIAG DPDDAAAEVI SMSLGGPADD SYLYDMIIQA DATA SEQUENCE YNAGIVIVAA SGNEGAPSPS YPAAYPEVIA VGAIDSNDNI ASFSNRQPEV DATA SEQUENCE SAPGVDILST YPDDSYETLM GTAMATPHVS GVVALIQAAY YQKYGKILPV DATA SEQUENCE GTFDDISKNT VRGILHITAD DLGPTGWDAD YGYGVVRAAL AVQAALG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.034 0.000 1.382 2 E CA 0.000 56.422 56.400 0.036 0.000 0.976 2 E CB 0.000 29.717 29.700 0.028 0.000 0.812 3 Q N 1.655 121.481 119.800 0.044 0.000 2.394 3 Q HA 0.512 4.852 4.340 0.000 0.000 0.273 3 Q C -0.500 175.524 176.000 0.040 0.000 1.089 3 Q CA -0.982 54.844 55.803 0.039 0.000 0.812 3 Q CB 1.942 30.705 28.738 0.042 0.000 1.353 3 Q HN 0.555 nan 8.270 nan 0.000 0.438 4 N N 0.155 118.874 118.700 0.031 0.000 2.416 4 N HA 0.197 4.938 4.740 0.000 0.000 0.246 4 N C -0.521 175.014 175.510 0.041 0.000 1.260 4 N CA 0.380 53.448 53.050 0.030 0.000 0.897 4 N CB 0.529 39.029 38.487 0.022 0.000 1.110 4 N HN 0.274 nan 8.380 nan 0.000 0.439 5 T N 0.653 115.232 114.554 0.043 0.000 2.916 5 T HA 0.496 4.846 4.350 0.000 0.000 0.298 5 T C -0.877 173.854 174.700 0.052 0.000 1.031 5 T CA -0.621 61.513 62.100 0.056 0.000 0.993 5 T CB 0.740 69.649 68.868 0.068 0.000 1.045 5 T HN 0.476 nan 8.240 nan 0.000 0.454 6 I N 1.804 122.414 120.570 0.066 0.000 2.646 6 I HA 0.781 4.952 4.170 0.000 0.000 0.299 6 I C -0.512 175.652 176.117 0.079 0.000 1.036 6 I CA -1.203 60.142 61.300 0.075 0.000 1.074 6 I CB 1.859 39.920 38.000 0.100 0.000 1.258 6 I HN 0.526 nan 8.210 nan 0.000 0.430 7 R N 5.557 126.100 120.500 0.072 0.000 2.265 7 R HA 0.732 5.072 4.340 0.000 0.000 0.319 7 R C -1.923 174.408 176.300 0.051 0.000 1.006 7 R CA -0.406 55.727 56.100 0.054 0.000 0.880 7 R CB 1.455 31.777 30.300 0.038 0.000 1.077 7 R HN 0.678 nan 8.270 nan 0.000 0.454 8 V N 6.334 126.254 119.914 0.009 0.000 2.789 8 V HA 0.421 4.541 4.120 0.000 0.000 0.311 8 V C -0.912 175.123 176.094 -0.099 0.000 1.073 8 V CA -0.911 61.360 62.300 -0.048 0.000 0.921 8 V CB 2.215 34.001 31.823 -0.063 0.000 1.009 8 V HN 0.657 nan 8.190 nan 0.000 0.426 9 I N 4.949 125.412 120.570 -0.178 0.000 2.312 9 I HA 0.424 4.594 4.170 0.000 0.000 0.290 9 I C -0.170 175.820 176.117 -0.212 0.000 1.008 9 I CA -0.257 60.881 61.300 -0.270 0.000 1.226 9 I CB 1.596 39.171 38.000 -0.708 0.000 1.371 9 I HN 0.231 nan 8.210 nan 0.000 0.468 10 V N 4.970 124.777 119.914 -0.179 0.000 2.333 10 V HA 0.358 4.478 4.120 0.000 0.000 0.274 10 V C 0.341 176.302 176.094 -0.222 0.000 1.028 10 V CA -0.537 61.638 62.300 -0.208 0.000 0.851 10 V CB 1.018 32.687 31.823 -0.257 0.000 1.000 10 V HN 0.736 nan 8.190 nan 0.000 0.456 11 S N 4.178 119.772 115.700 -0.178 0.000 2.499 11 S HA 0.583 5.053 4.470 0.000 0.000 0.275 11 S C -0.029 174.443 174.600 -0.213 0.000 1.257 11 S CA -0.448 57.662 58.200 -0.150 0.000 1.050 11 S CB 1.187 64.339 63.200 -0.080 0.000 0.937 11 S HN 0.845 nan 8.310 nan 0.000 0.490 12 V N 0.730 120.511 119.914 -0.222 0.000 3.001 12 V HA 0.601 4.721 4.120 0.000 0.000 0.314 12 V C -0.596 175.437 176.094 -0.101 0.000 1.099 12 V CA -1.204 60.932 62.300 -0.272 0.000 0.989 12 V CB 2.005 33.478 31.823 -0.583 0.000 1.040 12 V HN 0.602 nan 8.190 nan 0.000 0.434 13 D N 2.446 122.822 120.400 -0.039 0.000 2.374 13 D HA 0.212 4.852 4.640 0.000 0.000 0.240 13 D C 1.015 177.362 176.300 0.079 0.000 1.229 13 D CA -0.142 53.872 54.000 0.023 0.000 0.895 13 D CB 1.391 42.216 40.800 0.042 0.000 1.046 13 D HN 0.550 nan 8.370 nan 0.000 0.498 14 K N 2.950 123.387 120.400 0.061 0.000 2.127 14 K HA -0.166 4.155 4.320 0.000 0.000 0.208 14 K C 1.494 178.151 176.600 0.094 0.000 1.047 14 K CA 1.174 57.515 56.287 0.089 0.000 0.927 14 K CB -0.351 32.181 32.500 0.054 0.000 0.716 14 K HN 0.526 nan 8.250 nan 0.000 0.450 15 A N 0.361 123.222 122.820 0.068 0.000 1.840 15 A HA -0.101 4.219 4.320 0.000 0.000 0.214 15 A C 2.146 179.766 177.584 0.059 0.000 1.198 15 A CA 1.558 53.625 52.037 0.050 0.000 0.608 15 A CB -0.327 18.694 19.000 0.035 0.000 0.839 15 A HN 0.258 nan 8.150 nan 0.000 0.443 16 K N -1.986 118.460 120.400 0.078 0.000 2.366 16 K HA 0.030 4.350 4.320 0.000 0.000 0.198 16 K C -0.187 176.488 176.600 0.126 0.000 1.044 16 K CA -0.072 56.264 56.287 0.083 0.000 0.973 16 K CB -0.096 32.451 32.500 0.077 0.000 0.767 16 K HN 0.359 nan 8.250 nan 0.000 0.475 17 F N 1.471 121.416 119.950 -0.009 0.000 2.396 17 F HA 0.272 4.799 4.527 0.000 0.000 0.343 17 F C -0.404 175.385 175.800 -0.019 0.000 1.104 17 F CA -1.196 56.795 58.000 -0.014 0.000 1.161 17 F CB 0.720 39.709 39.000 -0.018 0.000 1.146 17 F HN -0.172 nan 8.300 nan 0.000 0.522 18 N N 7.249 125.438 118.700 -0.851 0.000 2.518 18 N HA 0.421 5.161 4.740 0.000 0.000 0.254 18 N C -2.352 172.541 175.510 -1.029 0.000 0.979 18 N CA -2.550 50.061 53.050 -0.731 0.000 0.930 18 N CB 1.719 40.021 38.487 -0.308 0.000 1.152 18 N HN 0.221 nan 8.380 nan 0.000 0.505 19 P HA -0.072 nan 4.420 nan 0.000 0.225 19 P C 0.617 177.664 177.300 -0.422 0.000 1.148 19 P CA 1.004 63.732 63.100 -0.620 0.000 0.779 19 P CB 0.158 31.620 31.700 -0.397 0.000 0.780 20 H N -0.802 118.134 119.070 -0.223 0.000 2.524 20 H HA 0.009 4.565 4.556 0.000 0.000 0.282 20 H C 1.771 177.020 175.328 -0.132 0.000 1.016 20 H CA 0.865 56.829 56.048 -0.140 0.000 1.270 20 H CB -0.123 29.570 29.762 -0.114 0.000 1.394 20 H HN 0.332 nan 8.280 nan 0.000 0.568 21 E N 0.420 120.561 120.200 -0.098 0.000 2.031 21 E HA -0.117 4.233 4.350 0.000 0.000 0.193 21 E C 2.264 178.846 176.600 -0.029 0.000 0.994 21 E CA 1.118 57.480 56.400 -0.063 0.000 0.800 21 E CB 0.209 29.865 29.700 -0.073 0.000 0.752 21 E HN 0.050 nan 8.360 nan 0.000 0.447 22 V N 1.675 121.575 119.914 -0.024 0.000 2.225 22 V HA -0.378 3.742 4.120 0.000 0.000 0.252 22 V C 2.410 178.478 176.094 -0.044 0.000 1.055 22 V CA 2.295 64.598 62.300 0.005 0.000 1.032 22 V CB -0.891 30.967 31.823 0.058 0.000 0.655 22 V HN 0.357 nan 8.190 nan 0.000 0.458 23 L N 0.508 121.697 121.223 -0.058 0.000 2.211 23 L HA -0.212 4.128 4.340 0.000 0.000 0.216 23 L C 2.578 179.418 176.870 -0.051 0.000 1.092 23 L CA 1.662 56.462 54.840 -0.067 0.000 0.767 23 L CB -1.361 40.700 42.059 0.004 0.000 0.894 23 L HN 0.557 nan 8.230 nan 0.000 0.437 24 G N 1.592 110.377 108.800 -0.025 0.000 2.459 24 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 24 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 24 G C 1.375 176.257 174.900 -0.029 0.000 1.183 24 G CA 1.038 46.125 45.100 -0.021 0.000 0.776 24 G HN 0.614 nan 8.290 nan 0.000 0.552 25 I N -2.032 118.520 120.570 -0.030 0.000 3.680 25 I HA 0.468 4.638 4.170 0.000 0.000 0.306 25 I C 1.386 177.477 176.117 -0.044 0.000 1.260 25 I CA 0.495 61.780 61.300 -0.025 0.000 1.201 25 I CB -0.204 37.790 38.000 -0.010 0.000 1.009 25 I HN 0.298 nan 8.210 nan 0.000 0.467 26 G N 0.866 109.615 108.800 -0.086 0.000 2.144 26 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 26 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 26 G C 0.426 175.166 174.900 -0.268 0.000 0.988 26 G CA -0.330 44.693 45.100 -0.128 0.000 0.659 26 G HN 0.837 nan 8.290 nan 0.000 0.522 27 G N -0.669 107.975 108.800 -0.261 0.000 2.504 27 G HA2 0.597 4.557 3.960 0.000 0.000 0.288 27 G HA3 0.597 4.557 3.960 0.000 0.000 0.288 27 G C -0.504 174.069 174.900 -0.545 0.000 1.182 27 G CA -0.509 44.432 45.100 -0.265 0.000 0.894 27 G HN 0.415 nan 8.290 nan 0.000 0.521 28 H N 0.552 119.635 119.070 0.022 0.000 2.529 28 H HA 0.254 4.810 4.556 0.000 0.000 0.348 28 H C -0.310 175.029 175.328 0.018 0.000 1.079 28 H CA -0.667 55.391 56.048 0.017 0.000 1.198 28 H CB 2.002 31.772 29.762 0.014 0.000 1.521 28 H HN 0.160 nan 8.280 nan 0.000 0.514 29 I N 3.207 123.836 120.570 0.098 0.000 2.441 29 I HA -0.046 4.124 4.170 0.000 0.000 0.287 29 I C 1.421 177.580 176.117 0.070 0.000 1.049 29 I CA -0.009 61.331 61.300 0.066 0.000 1.381 29 I CB 1.174 39.190 38.000 0.026 0.000 1.409 29 I HN 0.413 nan 8.210 nan 0.000 0.523 30 V N 6.756 126.708 119.914 0.062 0.000 2.521 30 V HA 0.022 4.142 4.120 0.000 0.000 0.239 30 V C -0.252 175.895 176.094 0.089 0.000 1.053 30 V CA 0.702 63.038 62.300 0.061 0.000 1.073 30 V CB -0.082 31.770 31.823 0.048 0.000 0.746 30 V HN 0.707 nan 8.190 nan 0.000 0.476 31 Y N 0.558 120.788 120.300 -0.116 0.000 2.362 31 Y HA 0.420 4.970 4.550 0.000 0.000 0.326 31 Y C -0.462 175.313 175.900 -0.208 0.000 1.083 31 Y CA -0.952 57.026 58.100 -0.204 0.000 1.073 31 Y CB 1.333 39.587 38.460 -0.345 0.000 1.211 31 Y HN 0.131 nan 8.280 nan 0.000 0.433 32 Q N 6.122 125.675 119.800 -0.412 0.000 2.344 32 Q HA 0.190 4.530 4.340 0.000 0.000 0.253 32 Q C -1.024 174.702 176.000 -0.457 0.000 1.050 32 Q CA -0.250 55.377 55.803 -0.293 0.000 0.912 32 Q CB 0.609 29.226 28.738 -0.202 0.000 1.258 32 Q HN 0.593 nan 8.270 nan 0.000 0.443 33 F N 2.310 122.208 119.950 -0.086 0.000 2.578 33 F HA -0.041 4.486 4.527 0.000 0.000 0.381 33 F C 1.632 177.415 175.800 -0.028 0.000 1.069 33 F CA 0.491 58.523 58.000 0.053 0.000 1.231 33 F CB 0.497 39.586 39.000 0.148 0.000 1.086 33 F HN 0.417 nan 8.300 nan 0.000 0.564 34 K N 2.861 123.347 120.400 0.143 0.000 2.026 34 K HA -0.113 4.207 4.320 0.000 0.000 0.208 34 K C 1.493 178.174 176.600 0.136 0.000 1.048 34 K CA 1.388 57.737 56.287 0.103 0.000 0.929 34 K CB -0.107 32.437 32.500 0.073 0.000 0.713 34 K HN 0.597 nan 8.250 nan 0.000 0.439 35 L N 1.031 122.366 121.223 0.186 0.000 2.585 35 L HA 0.266 4.606 4.340 0.000 0.000 0.226 35 L C 0.966 177.878 176.870 0.069 0.000 1.113 35 L CA -0.245 54.664 54.840 0.114 0.000 0.876 35 L CB -0.087 42.042 42.059 0.117 0.000 1.072 35 L HN 0.195 nan 8.230 nan 0.000 0.468 36 I N -3.642 116.976 120.570 0.080 0.000 2.934 36 I HA 0.471 4.641 4.170 0.000 0.000 0.306 36 I C -2.634 173.501 176.117 0.031 0.000 1.110 36 I CA -2.373 58.923 61.300 -0.007 0.000 1.019 36 I CB 2.445 40.359 38.000 -0.144 0.000 1.227 36 I HN -0.242 nan 8.210 nan 0.000 0.434 37 P HA 0.414 nan 4.420 nan 0.000 0.225 37 P C -0.777 176.506 177.300 -0.029 0.000 1.830 37 P CA 0.131 63.232 63.100 0.002 0.000 1.051 37 P CB 0.203 31.894 31.700 -0.014 0.000 1.929 38 A N 1.427 124.264 122.820 0.028 0.000 2.606 38 A HA 0.698 5.018 4.320 0.000 0.000 0.293 38 A C -1.620 176.092 177.584 0.213 0.000 1.082 38 A CA -0.775 51.273 52.037 0.018 0.000 0.685 38 A CB 2.197 21.141 19.000 -0.092 0.000 1.284 38 A HN 0.207 nan 8.150 nan 0.000 0.408 39 V N 1.694 121.678 119.914 0.116 0.000 2.668 39 V HA 0.550 4.671 4.120 0.000 0.000 0.304 39 V C -0.958 175.180 176.094 0.073 0.000 1.071 39 V CA -0.519 61.863 62.300 0.137 0.000 0.894 39 V CB 1.821 33.698 31.823 0.091 0.000 1.008 39 V HN 1.058 nan 8.190 nan 0.000 0.425 40 V N 7.574 127.541 119.914 0.089 0.000 2.450 40 V HA 0.355 4.475 4.120 0.000 0.000 0.281 40 V C 0.345 176.456 176.094 0.028 0.000 1.019 40 V CA 0.576 62.890 62.300 0.023 0.000 1.062 40 V CB 0.742 32.569 31.823 0.006 0.000 0.979 40 V HN 1.001 nan 8.190 nan 0.000 0.477 41 V N 1.644 121.569 119.914 0.018 0.000 2.823 41 V HA 0.697 4.817 4.120 0.000 0.000 0.312 41 V C -0.789 175.334 176.094 0.048 0.000 1.072 41 V CA -0.924 61.402 62.300 0.044 0.000 0.937 41 V CB 2.446 34.298 31.823 0.049 0.000 1.013 41 V HN 0.638 nan 8.190 nan 0.000 0.430 42 D N 3.298 123.748 120.400 0.084 0.000 2.274 42 D HA 0.580 5.220 4.640 0.000 0.000 0.239 42 D C 0.078 176.431 176.300 0.088 0.000 1.104 42 D CA 0.147 54.205 54.000 0.098 0.000 0.840 42 D CB 1.886 42.770 40.800 0.140 0.000 1.100 42 D HN 0.871 nan 8.370 nan 0.000 0.477 43 V N 0.357 120.309 119.914 0.063 0.000 3.019 43 V HA 0.661 4.781 4.120 0.000 0.000 0.317 43 V C -2.708 173.417 176.094 0.052 0.000 1.094 43 V CA -2.762 59.563 62.300 0.041 0.000 1.000 43 V CB 1.773 33.613 31.823 0.028 0.000 1.060 43 V HN 0.183 nan 8.190 nan 0.000 0.443 44 P HA 0.231 nan 4.420 nan 0.000 0.268 44 P C 0.654 177.981 177.300 0.045 0.000 1.205 44 P CA 0.453 63.578 63.100 0.042 0.000 0.771 44 P CB 1.039 32.757 31.700 0.029 0.000 0.858 45 A N 3.857 126.706 122.820 0.048 0.000 2.076 45 A HA -0.202 4.118 4.320 0.000 0.000 0.220 45 A C 1.469 179.084 177.584 0.051 0.000 1.160 45 A CA 1.852 53.922 52.037 0.055 0.000 0.653 45 A CB -1.052 17.974 19.000 0.043 0.000 0.801 45 A HN 0.691 nan 8.150 nan 0.000 0.455 46 N N -1.075 117.649 118.700 0.039 0.000 2.270 46 N HA 0.370 5.110 4.740 0.000 0.000 0.198 46 N C 0.544 176.073 175.510 0.031 0.000 1.117 46 N CA 0.848 53.918 53.050 0.034 0.000 0.845 46 N CB 0.094 38.597 38.487 0.026 0.000 0.980 46 N HN 0.254 nan 8.380 nan 0.000 0.486 47 A N -0.550 122.290 122.820 0.032 0.000 2.508 47 A HA 0.350 4.670 4.320 0.000 0.000 0.250 47 A C 1.584 179.185 177.584 0.028 0.000 1.208 47 A CA -0.141 51.911 52.037 0.026 0.000 0.960 47 A CB -0.029 18.982 19.000 0.019 0.000 1.099 47 A HN 0.044 nan 8.150 nan 0.000 0.542 48 V N 0.289 120.227 119.914 0.039 0.000 2.428 48 V HA -0.300 3.820 4.120 0.000 0.000 0.255 48 V C 2.584 178.687 176.094 0.016 0.000 1.080 48 V CA 2.433 64.754 62.300 0.035 0.000 1.083 48 V CB -0.897 30.972 31.823 0.076 0.000 0.665 48 V HN 0.609 nan 8.190 nan 0.000 0.461 49 G N -1.144 107.670 108.800 0.023 0.000 2.453 49 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 49 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 49 G C 1.534 176.441 174.900 0.013 0.000 1.147 49 G CA 0.352 45.462 45.100 0.016 0.000 0.802 49 G HN 0.454 nan 8.290 nan 0.000 0.535 50 K N 0.181 120.590 120.400 0.016 0.000 1.988 50 K HA -0.127 4.193 4.320 0.000 0.000 0.221 50 K C 2.292 178.906 176.600 0.023 0.000 1.053 50 K CA 1.301 57.600 56.287 0.019 0.000 0.959 50 K CB -0.681 31.830 32.500 0.018 0.000 0.728 50 K HN 0.196 nan 8.250 nan 0.000 0.447 51 L N 1.072 122.310 121.223 0.025 0.000 2.244 51 L HA -0.403 3.937 4.340 0.000 0.000 0.239 51 L C 2.308 179.187 176.870 0.016 0.000 1.131 51 L CA 1.957 56.813 54.840 0.027 0.000 0.854 51 L CB -0.622 41.436 42.059 -0.001 0.000 0.951 51 L HN 0.369 nan 8.230 nan 0.000 0.449 52 K N -0.901 119.496 120.400 -0.006 0.000 2.362 52 K HA -0.167 4.153 4.320 0.000 0.000 0.200 52 K C 1.766 178.368 176.600 0.003 0.000 1.046 52 K CA 0.827 57.103 56.287 -0.017 0.000 0.952 52 K CB -0.069 32.416 32.500 -0.025 0.000 0.753 52 K HN 0.179 nan 8.250 nan 0.000 0.466 53 K N 0.352 120.762 120.400 0.018 0.000 2.379 53 K HA 0.189 4.509 4.320 0.000 0.000 0.194 53 K C 0.560 177.185 176.600 0.042 0.000 1.031 53 K CA 0.255 56.557 56.287 0.025 0.000 1.037 53 K CB 0.205 32.718 32.500 0.021 0.000 0.824 53 K HN 0.059 nan 8.250 nan 0.000 0.516 54 M N 1.446 121.086 119.600 0.067 0.000 2.242 54 M HA 0.196 4.676 4.480 0.000 0.000 0.344 54 M C -2.100 174.275 176.300 0.125 0.000 1.140 54 M CA -1.921 53.440 55.300 0.101 0.000 1.160 54 M CB 0.454 33.149 32.600 0.159 0.000 1.491 54 M HN -0.238 nan 8.290 nan 0.000 0.459 55 P HA 0.169 nan 4.420 nan 0.000 0.271 55 P C 0.672 178.095 177.300 0.205 0.000 1.218 55 P CA 0.376 63.544 63.100 0.112 0.000 0.780 55 P CB 0.675 32.416 31.700 0.068 0.000 0.901 56 G N 0.829 109.713 108.800 0.141 0.000 2.205 56 G HA2 -0.234 3.726 3.960 0.000 0.000 0.261 56 G HA3 -0.234 3.726 3.960 0.000 0.000 0.261 56 G C 0.075 174.990 174.900 0.025 0.000 0.980 56 G CA -0.016 45.170 45.100 0.143 0.000 0.632 56 G HN 0.533 nan 8.290 nan 0.000 0.533 57 V N 1.327 121.244 119.914 0.005 0.000 2.446 57 V HA 0.280 4.400 4.120 0.000 0.000 0.276 57 V C 1.229 177.272 176.094 -0.084 0.000 1.030 57 V CA 1.073 63.293 62.300 -0.132 0.000 1.033 57 V CB 1.112 32.883 31.823 -0.087 0.000 0.993 57 V HN 0.528 nan 8.190 nan 0.000 0.477 58 E N 3.195 123.329 120.200 -0.109 0.000 2.431 58 E HA 0.211 4.561 4.350 0.000 0.000 0.200 58 E C 0.162 176.725 176.600 -0.063 0.000 0.995 58 E CA 0.083 56.442 56.400 -0.068 0.000 0.915 58 E CB 0.645 30.309 29.700 -0.060 0.000 0.930 58 E HN 0.530 nan 8.360 nan 0.000 0.496 59 K N 0.467 120.816 120.400 -0.085 0.000 2.578 59 K HA 0.215 4.535 4.320 0.000 0.000 0.263 59 K C -1.973 174.563 176.600 -0.107 0.000 0.973 59 K CA -0.152 56.091 56.287 -0.073 0.000 0.909 59 K CB 2.045 34.517 32.500 -0.047 0.000 1.326 59 K HN -0.181 nan 8.250 nan 0.000 0.440 60 V N 3.588 123.426 119.914 -0.125 0.000 2.409 60 V HA 0.458 4.579 4.120 0.000 0.000 0.291 60 V C -0.617 175.327 176.094 -0.250 0.000 1.020 60 V CA -0.648 61.540 62.300 -0.188 0.000 0.848 60 V CB 1.592 33.292 31.823 -0.205 0.000 0.990 60 V HN 0.683 nan 8.190 nan 0.000 0.430 61 E N 3.793 123.863 120.200 -0.218 0.000 2.199 61 E HA 0.545 4.895 4.350 0.000 0.000 0.269 61 E C -1.105 175.338 176.600 -0.263 0.000 0.899 61 E CA -0.618 55.680 56.400 -0.170 0.000 0.772 61 E CB 2.326 32.101 29.700 0.125 0.000 1.155 61 E HN 0.496 nan 8.360 nan 0.000 0.408 62 F N 0.923 120.831 119.950 -0.070 0.000 2.440 62 F HA 0.056 4.583 4.527 0.000 0.000 0.323 62 F C 1.093 176.653 175.800 -0.399 0.000 1.192 62 F CA -0.133 57.729 58.000 -0.231 0.000 1.252 62 F CB 0.532 39.370 39.000 -0.270 0.000 1.214 62 F HN 0.310 nan 8.300 nan 0.000 0.578 63 D N 1.073 121.423 120.400 -0.084 0.000 2.347 63 D HA 0.143 4.784 4.640 0.000 0.000 0.235 63 D C -0.263 175.885 176.300 -0.253 0.000 1.149 63 D CA -0.061 53.882 54.000 -0.094 0.000 0.850 63 D CB 0.101 40.908 40.800 0.013 0.000 1.061 63 D HN 0.322 nan 8.370 nan 0.000 0.487 64 H N 1.323 120.324 119.070 -0.114 0.000 2.570 64 H HA 0.347 4.903 4.556 0.000 0.000 0.342 64 H C -0.193 174.887 175.328 -0.414 0.000 1.245 64 H CA -0.514 55.287 56.048 -0.411 0.000 1.318 64 H CB 1.148 30.424 29.762 -0.810 0.000 1.694 64 H HN 0.368 nan 8.280 nan 0.000 0.592 65 Q N 0.414 120.098 119.800 -0.193 0.000 2.316 65 Q HA 0.623 4.963 4.340 0.000 0.000 0.264 65 Q C -1.468 174.620 176.000 0.145 0.000 0.987 65 Q CA -0.929 54.880 55.803 0.010 0.000 0.852 65 Q CB 1.615 30.361 28.738 0.014 0.000 1.287 65 Q HN 0.735 nan 8.270 nan 0.000 0.448 66 A N 2.842 125.846 122.820 0.307 0.000 2.313 66 A HA 0.884 5.204 4.320 0.000 0.000 0.323 66 A C -1.316 176.336 177.584 0.115 0.000 1.133 66 A CA -0.586 51.613 52.037 0.270 0.000 0.847 66 A CB 2.009 21.187 19.000 0.297 0.000 1.308 66 A HN 0.550 nan 8.150 nan 0.000 0.475 67 V N 0.823 120.773 119.914 0.059 0.000 2.932 67 V HA 0.372 4.492 4.120 0.000 0.000 0.307 67 V C -0.304 175.752 176.094 -0.064 0.000 1.147 67 V CA -0.681 61.613 62.300 -0.010 0.000 0.951 67 V CB 2.008 33.825 31.823 -0.011 0.000 1.031 67 V HN 1.120 nan 8.190 nan 0.000 0.426 68 L N 3.559 124.683 121.223 -0.166 0.000 2.483 68 L HA 0.396 4.736 4.340 0.000 0.000 0.277 68 L C -0.278 176.455 176.870 -0.230 0.000 1.248 68 L CA 0.242 54.876 54.840 -0.342 0.000 0.825 68 L CB 0.247 41.832 42.059 -0.790 0.000 1.096 68 L HN 0.667 nan 8.230 nan 0.000 0.512 69 L N 2.139 123.273 121.223 -0.147 0.000 3.366 69 L HA 0.465 4.806 4.340 0.000 0.000 0.304 69 L C 0.506 177.404 176.870 0.046 0.000 1.292 69 L CA -0.143 54.681 54.840 -0.027 0.000 1.012 69 L CB 0.568 42.640 42.059 0.022 0.000 1.414 69 L HN 0.905 nan 8.230 nan 0.000 0.603 70 G N 0.634 109.533 108.800 0.166 0.000 2.537 70 G HA2 0.756 4.716 3.960 0.000 0.000 0.308 70 G HA3 0.756 4.716 3.960 0.000 0.000 0.308 70 G C -1.208 173.693 174.900 0.001 0.000 1.237 70 G CA -0.373 44.783 45.100 0.094 0.000 0.968 70 G HN 0.127 nan 8.290 nan 0.000 0.481 71 K N -0.420 119.922 120.400 -0.097 0.000 2.555 71 K HA 0.609 4.929 4.320 0.000 0.000 0.279 71 K C -3.236 173.272 176.600 -0.153 0.000 0.986 71 K CA -1.777 54.451 56.287 -0.098 0.000 0.880 71 K CB 1.755 34.185 32.500 -0.116 0.000 1.474 71 K HN 0.238 nan 8.250 nan 0.000 0.433 72 P HA 0.063 nan 4.420 nan 0.000 0.269 72 P C -0.114 177.044 177.300 -0.237 0.000 1.209 72 P CA -0.202 62.781 63.100 -0.195 0.000 0.776 72 P CB 0.955 32.577 31.700 -0.130 0.000 0.876 73 S N 0.559 116.022 115.700 -0.395 0.000 2.461 73 S HA 0.047 4.517 4.470 0.000 0.000 0.228 73 S C -0.027 174.168 174.600 -0.675 0.000 1.005 73 S CA 0.688 58.483 58.200 -0.675 0.000 0.942 73 S CB -0.169 62.320 63.200 -1.185 0.000 0.776 73 S HN 0.474 nan 8.310 nan 0.000 0.514 80 T N -0.110 114.544 114.554 0.166 0.000 2.944 80 T HA 0.796 5.146 4.350 0.000 0.000 0.284 80 T C -0.585 174.167 174.700 0.086 0.000 1.010 80 T CA -0.539 61.668 62.100 0.179 0.000 1.025 80 T CB 1.847 70.782 68.868 0.112 0.000 1.079 80 T HN 0.597 nan 8.240 nan 0.000 0.516 81 Q N 1.682 121.477 119.800 -0.009 0.000 3.258 81 Q HA 0.332 4.672 4.340 0.000 0.000 0.214 81 Q C -2.336 173.575 176.000 -0.148 0.000 0.873 81 Q CA -1.316 54.378 55.803 -0.183 0.000 0.752 81 Q CB 1.580 29.995 28.738 -0.538 0.000 1.396 81 Q HN 0.511 nan 8.270 nan 0.000 0.463 82 P HA -0.014 nan 4.420 nan 0.000 0.212 82 P C 0.016 177.303 177.300 -0.023 0.000 1.180 82 P CA 1.082 64.172 63.100 -0.017 0.000 0.906 82 P CB 0.263 31.960 31.700 -0.004 0.000 0.782 83 A N -0.726 122.077 122.820 -0.028 0.000 2.282 83 A HA 0.396 4.716 4.320 0.000 0.000 0.324 83 A C -0.051 177.507 177.584 -0.044 0.000 1.119 83 A CA -0.650 51.373 52.037 -0.024 0.000 0.880 83 A CB 0.422 19.419 19.000 -0.005 0.000 1.294 83 A HN 0.147 nan 8.150 nan 0.000 0.493 84 Q N 0.145 119.929 119.800 -0.026 0.000 2.314 84 Q HA 0.446 4.786 4.340 0.000 0.000 0.258 84 Q C -0.311 175.682 176.000 -0.013 0.000 0.954 84 Q CA -0.015 55.769 55.803 -0.031 0.000 0.890 84 Q CB 0.603 29.340 28.738 -0.003 0.000 1.210 84 Q HN 0.834 nan 8.270 nan 0.000 0.410 85 T N 0.459 115.002 114.554 -0.019 0.000 2.942 85 T HA 0.587 4.937 4.350 0.000 0.000 0.289 85 T C 0.039 174.771 174.700 0.053 0.000 1.044 85 T CA -0.832 61.282 62.100 0.023 0.000 1.023 85 T CB 0.857 69.741 68.868 0.027 0.000 1.123 85 T HN 0.522 nan 8.240 nan 0.000 0.512 86 I N 2.657 123.277 120.570 0.083 0.000 2.310 86 I HA 0.295 4.465 4.170 0.000 0.000 0.287 86 I C -2.180 174.003 176.117 0.111 0.000 1.073 86 I CA -2.243 59.123 61.300 0.111 0.000 1.216 86 I CB 0.713 38.788 38.000 0.125 0.000 1.415 86 I HN 0.435 nan 8.210 nan 0.000 0.480 87 P HA -0.156 nan 4.420 nan 0.000 0.269 87 P C 0.869 178.235 177.300 0.109 0.000 1.205 87 P CA -0.017 63.140 63.100 0.095 0.000 0.780 87 P CB 0.356 32.070 31.700 0.023 0.000 0.858 88 W N 1.251 122.604 121.300 0.088 0.000 2.388 88 W HA -0.041 4.619 4.660 0.000 0.000 0.294 88 W C 1.349 177.903 176.519 0.058 0.000 1.212 88 W CA 1.179 58.562 57.345 0.064 0.000 1.271 88 W CB -1.866 27.627 29.460 0.055 0.000 1.126 88 W HN 0.394 nan 8.180 nan 0.000 0.535 89 G N 2.252 110.554 108.800 -0.830 0.000 2.422 89 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 89 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 89 G C 1.472 176.228 174.900 -0.240 0.000 1.140 89 G CA 1.325 45.857 45.100 -0.947 0.000 0.775 89 G HN 0.122 nan 8.290 nan 0.000 0.545 90 I N 0.892 121.448 120.570 -0.024 0.000 2.163 90 I HA -0.086 4.084 4.170 0.000 0.000 0.240 90 I C 2.504 178.633 176.117 0.020 0.000 1.081 90 I CA 1.217 62.563 61.300 0.076 0.000 1.353 90 I CB -1.232 36.841 38.000 0.122 0.000 1.054 90 I HN 0.197 nan 8.210 nan 0.000 0.407 91 E N 0.766 120.980 120.200 0.024 0.000 2.110 91 E HA -0.258 4.092 4.350 0.000 0.000 0.193 91 E C 2.237 178.854 176.600 0.028 0.000 0.988 91 E CA 1.140 57.548 56.400 0.015 0.000 0.804 91 E CB -0.087 29.648 29.700 0.057 0.000 0.745 91 E HN 0.126 nan 8.360 nan 0.000 0.458 92 R N -0.195 120.340 120.500 0.058 0.000 2.117 92 R HA -0.076 4.264 4.340 0.000 0.000 0.243 92 R C 1.508 177.818 176.300 0.016 0.000 1.143 92 R CA 1.233 57.382 56.100 0.081 0.000 0.968 92 R CB -0.519 29.868 30.300 0.145 0.000 0.863 92 R HN 0.151 nan 8.270 nan 0.000 0.444 93 V N 1.254 121.158 119.914 -0.017 0.000 3.542 93 V HA 0.117 4.237 4.120 0.000 0.000 0.296 93 V C -0.231 175.860 176.094 -0.006 0.000 1.364 93 V CA -0.001 62.297 62.300 -0.002 0.000 1.118 93 V CB -0.314 31.520 31.823 0.018 0.000 0.972 93 V HN 0.397 nan 8.190 nan 0.000 0.430 94 K N -0.496 119.884 120.400 -0.034 0.000 3.162 94 K HA -0.237 4.083 4.320 0.000 0.000 0.268 94 K C 0.917 177.435 176.600 -0.137 0.000 1.062 94 K CA 0.823 57.065 56.287 -0.076 0.000 0.769 94 K CB -2.129 30.342 32.500 -0.048 0.000 1.274 94 K HN 0.533 nan 8.250 nan 0.000 0.478 95 A N -0.019 122.690 122.820 -0.184 0.000 1.911 95 A HA 0.082 4.402 4.320 0.000 0.000 0.212 95 A C -0.651 176.413 177.584 -0.867 0.000 1.189 95 A CA 0.625 52.496 52.037 -0.276 0.000 0.639 95 A CB -0.414 18.574 19.000 -0.019 0.000 0.839 95 A HN 0.252 nan 8.150 nan 0.000 0.449 96 P HA -0.128 nan 4.420 nan 0.000 0.221 96 P C 1.550 178.277 177.300 -0.955 0.000 1.145 96 P CA 1.859 63.933 63.100 -1.709 0.000 0.795 96 P CB -0.054 31.112 31.700 -0.890 0.000 0.775 97 S N -2.158 113.226 115.700 -0.527 0.000 2.558 97 S HA 0.009 4.479 4.470 0.000 0.000 0.217 97 S C 1.683 176.164 174.600 -0.198 0.000 0.975 97 S CA 0.233 58.272 58.200 -0.268 0.000 0.912 97 S CB -1.203 61.898 63.200 -0.165 0.000 0.776 97 S HN -0.061 nan 8.310 nan 0.000 0.526 98 V N 0.279 120.025 119.914 -0.279 0.000 2.871 98 V HA 0.023 4.143 4.120 0.000 0.000 0.256 98 V C 1.843 177.986 176.094 0.082 0.000 1.082 98 V CA 0.820 63.069 62.300 -0.086 0.000 1.105 98 V CB -0.854 30.944 31.823 -0.042 0.000 0.713 98 V HN 0.648 nan 8.190 nan 0.000 0.473 99 W N 0.489 121.795 121.300 0.009 0.000 2.699 99 W HA -0.005 4.655 4.660 0.000 0.000 0.249 99 W C 2.612 179.134 176.519 0.005 0.000 1.280 99 W CA 0.975 58.324 57.345 0.007 0.000 1.345 99 W CB -1.260 28.203 29.460 0.006 0.000 1.128 99 W HN 0.513 nan 8.180 nan 0.000 0.642 100 S N -0.531 115.283 115.700 0.190 0.000 2.461 100 S HA -0.062 4.408 4.470 0.000 0.000 0.228 100 S C 1.671 176.321 174.600 0.083 0.000 1.005 100 S CA 0.634 58.903 58.200 0.115 0.000 0.942 100 S CB -0.581 62.661 63.200 0.070 0.000 0.776 100 S HN 0.156 nan 8.310 nan 0.000 0.514 101 I N 0.775 121.395 120.570 0.084 0.000 2.201 101 I HA 0.069 4.239 4.170 0.000 0.000 0.233 101 I C 1.371 177.534 176.117 0.077 0.000 1.067 101 I CA 1.009 62.347 61.300 0.063 0.000 1.354 101 I CB -0.446 37.584 38.000 0.051 0.000 1.108 101 I HN 0.324 nan 8.210 nan 0.000 0.411 102 T N 0.021 114.644 114.554 0.116 0.000 2.900 102 T HA 0.207 4.557 4.350 0.000 0.000 0.303 102 T C -0.853 173.950 174.700 0.172 0.000 1.142 102 T CA -0.705 61.460 62.100 0.108 0.000 1.007 102 T CB 1.561 70.478 68.868 0.080 0.000 1.156 102 T HN 0.373 nan 8.240 nan 0.000 0.490 103 D N 1.044 121.485 120.400 0.069 0.000 2.363 103 D HA 0.295 4.935 4.640 0.000 0.000 0.214 103 D C 1.402 177.676 176.300 -0.043 0.000 1.093 103 D CA 0.567 54.539 54.000 -0.047 0.000 0.837 103 D CB -0.138 40.489 40.800 -0.288 0.000 0.948 103 D HN 1.075 nan 8.370 nan 0.000 0.507 104 G N 0.541 109.347 108.800 0.011 0.000 2.176 104 G HA2 -0.304 3.656 3.960 0.000 0.000 0.232 104 G HA3 -0.304 3.656 3.960 0.000 0.000 0.232 104 G C 0.749 175.631 174.900 -0.029 0.000 0.986 104 G CA 0.290 45.389 45.100 -0.002 0.000 0.643 104 G HN 0.676 nan 8.290 nan 0.000 0.522 105 S N -0.270 115.410 115.700 -0.033 0.000 2.967 105 S HA 0.492 4.962 4.470 0.000 0.000 0.254 105 S C 0.536 175.124 174.600 -0.021 0.000 1.089 105 S CA 0.229 58.408 58.200 -0.035 0.000 1.183 105 S CB 0.669 63.846 63.200 -0.038 0.000 0.848 105 S HN 0.776 nan 8.310 nan 0.000 0.477 106 V N 3.175 123.076 119.914 -0.022 0.000 2.406 106 V HA 0.245 4.365 4.120 0.000 0.000 0.272 106 V C 1.476 177.524 176.094 -0.078 0.000 1.043 106 V CA 0.100 62.389 62.300 -0.017 0.000 0.915 106 V CB 1.058 32.895 31.823 0.023 0.000 0.988 106 V HN 0.733 nan 8.190 nan 0.000 0.466 107 S N 4.289 119.950 115.700 -0.065 0.000 2.489 107 S HA -0.079 4.391 4.470 0.000 0.000 0.228 107 S C 1.693 176.219 174.600 -0.123 0.000 0.995 107 S CA 1.243 59.400 58.200 -0.071 0.000 0.934 107 S CB 0.117 63.298 63.200 -0.032 0.000 0.771 107 S HN 0.564 nan 8.310 nan 0.000 0.522 108 V N 1.419 121.197 119.914 -0.228 0.000 3.026 108 V HA 0.141 4.261 4.120 0.000 0.000 0.265 108 V C 0.251 176.188 176.094 -0.261 0.000 1.121 108 V CA 0.871 62.982 62.300 -0.315 0.000 1.142 108 V CB -0.557 30.866 31.823 -0.668 0.000 0.730 108 V HN 0.485 nan 8.190 nan 0.000 0.503 109 I N 0.926 121.367 120.570 -0.214 0.000 2.354 109 I HA 0.532 4.702 4.170 0.000 0.000 0.292 109 I C -0.361 175.649 176.117 -0.179 0.000 0.989 109 I CA -0.218 60.976 61.300 -0.178 0.000 1.188 109 I CB 1.297 39.219 38.000 -0.129 0.000 1.342 109 I HN 0.271 nan 8.210 nan 0.000 0.457 110 Q N 4.189 123.849 119.800 -0.233 0.000 2.397 110 Q HA 0.582 4.922 4.340 0.000 0.000 0.275 110 Q C -0.938 174.891 176.000 -0.285 0.000 1.090 110 Q CA -0.621 54.964 55.803 -0.363 0.000 0.809 110 Q CB 3.072 31.323 28.738 -0.810 0.000 1.362 110 Q HN 0.383 nan 8.270 nan 0.000 0.431 111 V N 1.146 120.919 119.914 -0.235 0.000 2.394 111 V HA 0.777 4.897 4.120 0.000 0.000 0.282 111 V C -0.454 175.579 176.094 -0.101 0.000 1.031 111 V CA -0.849 61.371 62.300 -0.133 0.000 0.881 111 V CB 1.326 33.111 31.823 -0.063 0.000 0.982 111 V HN 0.837 nan 8.190 nan 0.000 0.451 112 A N 5.135 127.952 122.820 -0.006 0.000 2.252 112 A HA 0.695 5.015 4.320 0.000 0.000 0.309 112 A C -0.451 177.189 177.584 0.093 0.000 1.285 112 A CA -0.403 51.707 52.037 0.122 0.000 0.900 112 A CB 0.615 19.755 19.000 0.232 0.000 1.157 112 A HN 0.680 nan 8.150 nan 0.000 0.536 113 V N 4.351 124.317 119.914 0.087 0.000 2.333 113 V HA 0.233 4.353 4.120 0.000 0.000 0.274 113 V C -0.517 175.612 176.094 0.059 0.000 1.028 113 V CA -0.298 62.040 62.300 0.062 0.000 0.851 113 V CB 0.837 32.685 31.823 0.041 0.000 1.000 113 V HN 0.699 nan 8.190 nan 0.000 0.456 114 L N 5.786 127.047 121.223 0.062 0.000 2.272 114 L HA 0.589 4.929 4.340 0.000 0.000 0.284 114 L C 0.131 177.035 176.870 0.058 0.000 1.045 114 L CA 0.845 55.715 54.840 0.050 0.000 0.842 114 L CB 0.386 42.480 42.059 0.058 0.000 1.224 114 L HN 0.716 nan 8.230 nan 0.000 0.430 115 D N -0.348 120.082 120.400 0.049 0.000 3.455 115 D HA 0.158 4.798 4.640 0.000 0.000 0.320 115 D C 0.745 177.077 176.300 0.052 0.000 1.401 115 D CA 0.363 54.411 54.000 0.080 0.000 0.982 115 D CB 1.612 42.481 40.800 0.115 0.000 1.397 115 D HN 0.319 nan 8.370 nan 0.000 0.607 116 T N -1.131 113.467 114.554 0.074 0.000 3.163 116 T HA 0.419 4.769 4.350 0.000 0.000 0.260 116 T C 1.059 175.764 174.700 0.009 0.000 1.156 116 T CA 1.027 63.148 62.100 0.034 0.000 1.072 116 T CB -0.256 68.638 68.868 0.042 0.000 0.937 116 T HN 0.826 nan 8.240 nan 0.000 0.528 117 G N -0.260 108.544 108.800 0.007 0.000 2.566 117 G HA2 0.162 4.122 3.960 0.000 0.000 0.599 117 G HA3 0.162 4.122 3.960 0.000 0.000 0.599 117 G C -1.123 173.779 174.900 0.004 0.000 1.292 117 G CA -0.486 44.613 45.100 -0.002 0.000 0.922 117 G HN 1.029 nan 8.290 nan 0.000 0.514 118 V N -0.347 119.584 119.914 0.028 0.000 2.971 118 V HA 0.654 4.775 4.120 0.000 0.000 0.309 118 V C -0.871 175.229 176.094 0.010 0.000 1.130 118 V CA -0.096 62.214 62.300 0.017 0.000 0.964 118 V CB 2.001 33.852 31.823 0.047 0.000 1.029 118 V HN 1.122 nan 8.190 nan 0.000 0.427 119 D N 4.181 124.536 120.400 -0.076 0.000 2.441 119 D HA 0.085 4.725 4.640 0.000 0.000 0.243 119 D C 0.896 177.075 176.300 -0.201 0.000 1.257 119 D CA 0.090 53.972 54.000 -0.197 0.000 1.027 119 D CB 0.085 40.809 40.800 -0.127 0.000 1.084 119 D HN 0.631 nan 8.370 nan 0.000 0.514 120 Y N 0.397 120.700 120.300 0.006 0.000 2.574 120 Y HA 0.019 4.569 4.550 0.000 0.000 0.294 120 Y C 1.339 177.257 175.900 0.030 0.000 1.142 120 Y CA 0.228 58.337 58.100 0.016 0.000 1.314 120 Y CB -0.192 38.272 38.460 0.006 0.000 0.991 120 Y HN 0.108 nan 8.280 nan 0.000 0.555 121 D N -0.290 119.898 120.400 -0.353 0.000 2.234 121 D HA -0.098 4.542 4.640 0.000 0.000 0.205 121 D C 0.208 176.479 176.300 -0.049 0.000 0.962 121 D CA 0.597 54.503 54.000 -0.157 0.000 0.855 121 D CB -0.554 40.075 40.800 -0.284 0.000 0.951 121 D HN 0.555 nan 8.370 nan 0.000 0.500 122 H N 0.684 119.666 119.070 -0.146 0.000 3.192 122 H HA -0.050 4.507 4.556 0.000 0.000 0.295 122 H C -1.472 173.824 175.328 -0.054 0.000 0.943 122 H CA -0.926 55.053 56.048 -0.115 0.000 1.416 122 H CB 1.225 30.903 29.762 -0.140 0.000 1.434 122 H HN -0.074 nan 8.280 nan 0.000 0.565 123 P HA -0.171 nan 4.420 nan 0.000 0.217 123 P C 0.755 178.169 177.300 0.191 0.000 1.148 123 P CA 1.381 64.555 63.100 0.124 0.000 0.828 123 P CB 0.285 32.029 31.700 0.074 0.000 0.783 124 D N -2.238 118.372 120.400 0.350 0.000 2.340 124 D HA 0.086 4.726 4.640 0.000 0.000 0.220 124 D C 1.468 177.777 176.300 0.016 0.000 1.039 124 D CA 0.458 54.557 54.000 0.165 0.000 0.866 124 D CB -0.077 40.854 40.800 0.219 0.000 0.913 124 D HN 0.117 nan 8.370 nan 0.000 0.523 125 L N -1.129 120.110 121.223 0.026 0.000 2.600 125 L HA 0.324 4.664 4.340 0.000 0.000 0.213 125 L C 2.361 179.249 176.870 0.030 0.000 1.045 125 L CA 0.442 55.266 54.840 -0.025 0.000 0.863 125 L CB -0.470 41.534 42.059 -0.092 0.000 1.189 125 L HN -0.131 nan 8.230 nan 0.000 0.484 126 A N 1.260 124.122 122.820 0.069 0.000 1.909 126 A HA -0.341 3.979 4.320 0.000 0.000 0.221 126 A C 2.356 179.980 177.584 0.067 0.000 1.223 126 A CA 2.573 54.659 52.037 0.081 0.000 0.658 126 A CB -0.916 18.134 19.000 0.084 0.000 0.831 126 A HN 0.412 nan 8.150 nan 0.000 0.462 127 A N -1.334 121.513 122.820 0.046 0.000 2.178 127 A HA -0.114 4.206 4.320 0.000 0.000 0.218 127 A C 1.689 179.290 177.584 0.029 0.000 1.157 127 A CA 1.742 53.800 52.037 0.034 0.000 0.689 127 A CB -0.445 18.566 19.000 0.018 0.000 0.787 127 A HN 0.548 nan 8.150 nan 0.000 0.465 128 N N -0.515 118.202 118.700 0.027 0.000 2.220 128 N HA 0.134 4.875 4.740 0.000 0.000 0.195 128 N C -0.245 175.298 175.510 0.055 0.000 1.123 128 N CA 0.024 53.085 53.050 0.019 0.000 0.874 128 N CB 0.318 38.796 38.487 -0.014 0.000 0.995 128 N HN 0.240 nan 8.380 nan 0.000 0.498 129 I N 1.540 122.159 120.570 0.081 0.000 2.329 129 I HA 0.130 4.300 4.170 0.000 0.000 0.295 129 I C 1.272 177.487 176.117 0.163 0.000 1.109 129 I CA -0.280 61.096 61.300 0.127 0.000 1.297 129 I CB -0.164 37.917 38.000 0.136 0.000 1.433 129 I HN -0.065 nan 8.210 nan 0.000 0.509 130 A N 5.992 128.951 122.820 0.231 0.000 2.178 130 A HA 0.063 4.383 4.320 0.000 0.000 0.211 130 A C 0.318 178.122 177.584 0.365 0.000 1.157 130 A CA 0.296 52.497 52.037 0.275 0.000 0.780 130 A CB 0.204 19.391 19.000 0.312 0.000 0.828 130 A HN 0.688 nan 8.150 nan 0.000 0.476 131 W N -1.954 119.411 121.300 0.108 0.000 3.800 131 W HA 0.454 5.114 4.660 0.000 0.000 0.299 131 W C -1.971 174.535 176.519 -0.021 0.000 1.231 131 W CA -1.498 55.810 57.345 -0.062 0.000 1.232 131 W CB 0.767 29.994 29.460 -0.389 0.000 1.291 131 W HN -0.036 nan 8.180 nan 0.000 0.514 132 c N 8.266 126.759 118.600 -0.178 0.000 2.321 132 c HA 0.844 5.414 4.570 0.000 0.000 0.323 132 c C -0.391 173.385 174.090 -0.522 0.000 1.191 132 c CA -0.181 55.983 56.329 -0.274 0.000 1.455 132 c CB -0.952 41.468 42.510 -0.150 0.000 2.083 132 c HN 0.414 nan 8.230 nan 0.000 0.442 133 V N 3.660 123.172 119.914 -0.669 0.000 3.155 133 V HA 0.903 5.023 4.120 0.000 0.000 0.313 133 V C -0.195 175.682 176.094 -0.361 0.000 1.162 133 V CA -0.587 61.336 62.300 -0.627 0.000 1.048 133 V CB 1.731 32.948 31.823 -1.010 0.000 1.092 133 V HN 0.743 nan 8.190 nan 0.000 0.447 134 S N -0.133 115.409 115.700 -0.264 0.000 2.547 134 S HA 0.596 5.066 4.470 0.000 0.000 0.281 134 S C 0.145 174.652 174.600 -0.154 0.000 1.118 134 S CA 0.267 58.365 58.200 -0.170 0.000 0.947 134 S CB 1.882 65.013 63.200 -0.116 0.000 1.053 134 S HN 1.374 nan 8.310 nan 0.000 0.482 135 T N 2.543 117.018 114.554 -0.132 0.000 3.215 135 T HA 0.374 4.724 4.350 0.000 0.000 0.271 135 T C 0.392 175.028 174.700 -0.106 0.000 1.012 135 T CA -0.369 61.649 62.100 -0.137 0.000 0.899 135 T CB -0.672 68.099 68.868 -0.163 0.000 1.089 135 T HN 0.535 nan 8.240 nan 0.000 0.552 136 L N 1.930 123.107 121.223 -0.076 0.000 2.499 136 L HA 0.299 4.639 4.340 0.000 0.000 0.273 136 L C 1.222 178.062 176.870 -0.050 0.000 1.195 136 L CA -0.136 54.674 54.840 -0.050 0.000 0.882 136 L CB 0.014 42.051 42.059 -0.037 0.000 1.133 136 L HN 0.400 nan 8.230 nan 0.000 0.483 137 R N 2.119 122.597 120.500 -0.037 0.000 3.963 137 R HA -0.190 4.150 4.340 0.000 0.000 0.394 137 R C 1.027 177.298 176.300 -0.048 0.000 1.131 137 R CA 0.581 56.663 56.100 -0.031 0.000 1.059 137 R CB -1.949 28.336 30.300 -0.024 0.000 1.614 137 R HN 1.159 nan 8.270 nan 0.000 0.546 138 G N 1.166 109.910 108.800 -0.093 0.000 2.160 138 G HA2 -0.380 3.580 3.960 0.000 0.000 0.251 138 G HA3 -0.380 3.580 3.960 0.000 0.000 0.251 138 G C -0.112 174.728 174.900 -0.099 0.000 1.008 138 G CA 0.929 45.933 45.100 -0.159 0.000 0.724 138 G HN 0.469 nan 8.290 nan 0.000 0.514 139 K N 0.394 120.752 120.400 -0.069 0.000 2.316 139 K HA 0.613 4.933 4.320 0.000 0.000 0.267 139 K C 0.067 176.640 176.600 -0.045 0.000 1.025 139 K CA -0.815 55.455 56.287 -0.028 0.000 0.896 139 K CB 1.488 33.975 32.500 -0.022 0.000 1.124 139 K HN 0.049 nan 8.250 nan 0.000 0.451 140 V N 3.471 123.378 119.914 -0.012 0.000 2.461 140 V HA 0.318 4.438 4.120 0.000 0.000 0.275 140 V C -0.252 175.832 176.094 -0.016 0.000 1.047 140 V CA -0.353 61.932 62.300 -0.025 0.000 0.955 140 V CB 0.988 32.837 31.823 0.045 0.000 0.988 140 V HN 0.850 nan 8.190 nan 0.000 0.471 141 S N 2.741 118.407 115.700 -0.057 0.000 2.575 141 S HA 0.427 4.897 4.470 0.000 0.000 0.278 141 S C 0.455 175.002 174.600 -0.088 0.000 1.139 141 S CA 0.044 58.212 58.200 -0.052 0.000 0.954 141 S CB 1.934 65.101 63.200 -0.056 0.000 1.054 141 S HN 0.940 nan 8.310 nan 0.000 0.483 142 T N 1.026 115.550 114.554 -0.050 0.000 3.145 142 T HA 0.361 4.711 4.350 0.000 0.000 0.255 142 T C 0.268 174.916 174.700 -0.087 0.000 1.039 142 T CA -0.254 61.804 62.100 -0.069 0.000 0.928 142 T CB -0.354 68.535 68.868 0.036 0.000 1.029 142 T HN 0.515 nan 8.240 nan 0.000 0.554 143 K N 1.272 121.627 120.400 -0.075 0.000 2.448 143 K HA 0.290 4.610 4.320 0.000 0.000 0.278 143 K C 0.997 177.532 176.600 -0.110 0.000 1.009 143 K CA -0.231 56.008 56.287 -0.079 0.000 0.995 143 K CB 0.702 33.173 32.500 -0.049 0.000 0.917 143 K HN 0.169 nan 8.250 nan 0.000 0.481 144 L N 3.297 124.437 121.223 -0.139 0.000 2.156 144 L HA -0.142 4.198 4.340 0.000 0.000 0.208 144 L C 2.234 179.093 176.870 -0.019 0.000 1.095 144 L CA 1.059 55.790 54.840 -0.181 0.000 0.770 144 L CB -0.505 41.373 42.059 -0.303 0.000 0.914 144 L HN 0.642 nan 8.230 nan 0.000 0.439 145 R N -0.160 120.335 120.500 -0.008 0.000 2.159 145 R HA -0.146 4.194 4.340 0.000 0.000 0.237 145 R C 1.120 177.421 176.300 0.001 0.000 1.131 145 R CA 1.599 57.708 56.100 0.014 0.000 0.982 145 R CB -0.519 29.784 30.300 0.004 0.000 0.868 145 R HN 0.322 nan 8.270 nan 0.000 0.453 146 D N 0.480 120.865 120.400 -0.025 0.000 2.301 146 D HA -0.023 4.617 4.640 0.000 0.000 0.206 146 D C 1.809 178.084 176.300 -0.042 0.000 0.979 146 D CA 1.199 55.177 54.000 -0.037 0.000 0.874 146 D CB 0.345 41.113 40.800 -0.053 0.000 0.968 146 D HN 0.496 nan 8.370 nan 0.000 0.510 147 c N 0.218 118.791 118.600 -0.046 0.000 3.019 147 c HA 0.688 5.258 4.570 0.000 0.000 0.295 147 c C 1.309 175.422 174.090 0.039 0.000 1.256 147 c CA -0.282 56.013 56.329 -0.057 0.000 1.706 147 c CB -0.544 41.882 42.510 -0.141 0.000 2.153 147 c HN 0.085 nan 8.230 nan 0.000 0.618 148 A N 2.056 124.956 122.820 0.133 0.000 2.520 148 A HA 0.341 4.661 4.320 0.000 0.000 0.235 148 A C -0.074 177.543 177.584 0.055 0.000 1.065 148 A CA 0.441 52.596 52.037 0.195 0.000 0.764 148 A CB -0.061 19.079 19.000 0.234 0.000 1.002 148 A HN 0.617 nan 8.150 nan 0.000 0.502 149 D N 0.637 121.042 120.400 0.010 0.000 2.383 149 D HA 0.209 4.849 4.640 0.000 0.000 0.252 149 D C 0.539 176.808 176.300 -0.051 0.000 1.166 149 D CA 0.443 54.422 54.000 -0.035 0.000 0.879 149 D CB 0.640 41.393 40.800 -0.078 0.000 1.164 149 D HN 0.493 nan 8.370 nan 0.000 0.462 150 Q N 2.625 122.402 119.800 -0.040 0.000 2.188 150 Q HA 0.149 4.489 4.340 0.000 0.000 0.212 150 Q C 0.717 176.688 176.000 -0.048 0.000 0.846 150 Q CA -0.289 55.489 55.803 -0.042 0.000 0.989 150 Q CB 0.711 29.436 28.738 -0.022 0.000 1.114 150 Q HN 0.402 nan 8.270 nan 0.000 0.488 151 N N -0.587 118.073 118.700 -0.066 0.000 2.594 151 N HA 0.029 4.769 4.740 0.000 0.000 0.237 151 N C 1.109 176.531 175.510 -0.146 0.000 1.057 151 N CA 1.370 54.389 53.050 -0.052 0.000 0.883 151 N CB 1.222 39.707 38.487 -0.004 0.000 1.538 151 N HN 0.267 nan 8.380 nan 0.000 0.451 152 G N 0.607 109.247 108.800 -0.267 0.000 2.436 152 G HA2 -0.242 3.718 3.960 0.000 0.000 0.204 152 G HA3 -0.242 3.718 3.960 0.000 0.000 0.204 152 G C 0.918 175.635 174.900 -0.304 0.000 1.026 152 G CA 0.433 45.091 45.100 -0.736 0.000 0.658 152 G HN 0.508 nan 8.290 nan 0.000 0.499 153 H N 1.511 120.529 119.070 -0.086 0.000 2.353 153 H HA -0.121 4.435 4.556 0.000 0.000 0.298 153 H C 2.671 178.018 175.328 0.031 0.000 1.103 153 H CA 2.900 58.964 56.048 0.025 0.000 1.293 153 H CB -0.519 29.245 29.762 0.005 0.000 1.372 153 H HN 0.483 nan 8.280 nan 0.000 0.501 154 G N -0.695 108.136 108.800 0.051 0.000 2.404 154 G HA2 -0.218 3.743 3.960 0.000 0.000 0.215 154 G HA3 -0.218 3.743 3.960 0.000 0.000 0.215 154 G C 1.798 176.679 174.900 -0.032 0.000 1.174 154 G CA 1.133 46.248 45.100 0.025 0.000 0.780 154 G HN 0.415 nan 8.290 nan 0.000 0.537 155 T N -0.117 114.401 114.554 -0.060 0.000 2.759 155 T HA -0.163 4.187 4.350 0.000 0.000 0.269 155 T C 1.991 176.659 174.700 -0.052 0.000 1.042 155 T CA 1.397 63.447 62.100 -0.082 0.000 1.140 155 T CB -0.358 68.431 68.868 -0.130 0.000 0.864 155 T HN 0.411 nan 8.240 nan 0.000 0.455 156 H N 0.629 119.640 119.070 -0.098 0.000 2.307 156 H HA 0.006 4.562 4.556 0.000 0.000 0.303 156 H C 2.341 177.594 175.328 -0.125 0.000 1.073 156 H CA 1.381 57.396 56.048 -0.055 0.000 1.338 156 H CB -0.375 29.410 29.762 0.039 0.000 1.389 156 H HN 0.142 nan 8.280 nan 0.000 0.503 157 V N 1.867 121.771 119.914 -0.017 0.000 2.278 157 V HA -0.315 3.805 4.120 0.000 0.000 0.251 157 V C 2.899 178.935 176.094 -0.097 0.000 1.062 157 V CA 2.144 64.397 62.300 -0.078 0.000 1.038 157 V CB -0.642 31.119 31.823 -0.103 0.000 0.646 157 V HN 0.393 nan 8.190 nan 0.000 0.447 158 I N 0.448 120.968 120.570 -0.083 0.000 2.361 158 I HA -0.154 4.016 4.170 0.000 0.000 0.251 158 I C 2.460 178.503 176.117 -0.123 0.000 1.133 158 I CA 1.606 62.856 61.300 -0.083 0.000 1.413 158 I CB -0.809 37.156 38.000 -0.059 0.000 1.073 158 I HN 0.443 nan 8.210 nan 0.000 0.424 159 G N -0.067 108.632 108.800 -0.168 0.000 2.464 159 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 159 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 159 G C 1.618 176.400 174.900 -0.197 0.000 1.138 159 G CA 0.810 45.793 45.100 -0.195 0.000 0.793 159 G HN 0.249 nan 8.290 nan 0.000 0.539 160 T N 1.449 115.858 114.554 -0.242 0.000 2.746 160 T HA -0.031 4.319 4.350 0.000 0.000 0.267 160 T C 2.343 176.903 174.700 -0.234 0.000 1.039 160 T CA 0.815 62.744 62.100 -0.286 0.000 1.142 160 T CB -0.100 68.537 68.868 -0.385 0.000 0.866 160 T HN 0.259 nan 8.240 nan 0.000 0.444 161 I N 0.475 120.942 120.570 -0.172 0.000 2.286 161 I HA 0.023 4.193 4.170 0.000 0.000 0.245 161 I C 2.154 178.217 176.117 -0.089 0.000 1.104 161 I CA 1.147 62.378 61.300 -0.114 0.000 1.397 161 I CB -0.128 37.825 38.000 -0.078 0.000 1.072 161 I HN 0.187 nan 8.210 nan 0.000 0.417 162 A N 0.121 122.880 122.820 -0.103 0.000 2.674 162 A HA 0.620 4.941 4.320 0.000 0.000 0.274 162 A C 0.728 178.246 177.584 -0.110 0.000 1.065 162 A CA -0.097 51.881 52.037 -0.099 0.000 0.978 162 A CB -0.158 18.795 19.000 -0.077 0.000 1.242 162 A HN 0.152 nan 8.150 nan 0.000 0.583 163 A N 0.396 123.147 122.820 -0.115 0.000 2.531 163 A HA 0.475 4.795 4.320 0.000 0.000 0.236 163 A C 0.306 177.826 177.584 -0.106 0.000 1.062 163 A CA 0.185 52.161 52.037 -0.102 0.000 0.760 163 A CB -0.200 18.753 19.000 -0.079 0.000 0.995 163 A HN 0.555 nan 8.150 nan 0.000 0.501 164 L N 1.567 122.742 121.223 -0.079 0.000 2.439 164 L HA 0.082 4.422 4.340 0.000 0.000 0.269 164 L C 0.875 177.674 176.870 -0.118 0.000 1.179 164 L CA -0.274 54.507 54.840 -0.098 0.000 0.828 164 L CB 0.236 42.266 42.059 -0.049 0.000 1.106 164 L HN 0.758 nan 8.230 nan 0.000 0.467 165 N N 2.721 121.313 118.700 -0.181 0.000 2.482 165 N HA 0.141 4.881 4.740 0.000 0.000 0.242 165 N C -0.873 174.591 175.510 -0.077 0.000 1.100 165 N CA -0.142 52.805 53.050 -0.171 0.000 0.946 165 N CB -0.277 38.030 38.487 -0.300 0.000 1.227 165 N HN 0.728 nan 8.380 nan 0.000 0.508 166 N N 1.050 119.731 118.700 -0.033 0.000 3.633 166 N HA 0.251 4.991 4.740 0.000 0.000 0.344 166 N C -0.747 174.768 175.510 0.008 0.000 1.627 166 N CA -0.435 52.610 53.050 -0.008 0.000 0.754 166 N CB 0.118 38.605 38.487 -0.000 0.000 2.450 166 N HN -0.008 nan 8.380 nan 0.000 0.592 167 D N -0.478 119.931 120.400 0.015 0.000 2.363 167 D HA 0.329 4.969 4.640 0.000 0.000 0.214 167 D C -0.059 176.249 176.300 0.014 0.000 1.093 167 D CA -0.024 53.986 54.000 0.015 0.000 0.837 167 D CB 0.246 41.056 40.800 0.016 0.000 0.948 167 D HN 0.551 nan 8.370 nan 0.000 0.507 168 I N -4.185 116.398 120.570 0.022 0.000 2.892 168 I HA 0.747 4.917 4.170 0.000 0.000 0.306 168 I C 0.849 176.962 176.117 -0.006 0.000 1.078 168 I CA -0.841 60.472 61.300 0.021 0.000 1.032 168 I CB 1.861 39.906 38.000 0.075 0.000 1.229 168 I HN 0.120 nan 8.210 nan 0.000 0.435 169 G N 3.070 111.777 108.800 -0.155 0.000 2.550 169 G HA2 -0.176 3.785 3.960 0.000 0.000 0.277 169 G HA3 -0.176 3.785 3.960 0.000 0.000 0.277 169 G C 0.040 174.812 174.900 -0.214 0.000 1.190 169 G CA 0.837 45.694 45.100 -0.405 0.000 0.971 169 G HN 1.709 nan 8.290 nan 0.000 0.559 170 V N -2.919 116.996 119.914 0.002 0.000 3.770 170 V HA 0.937 5.057 4.120 0.000 0.000 0.288 170 V C 0.507 176.615 176.094 0.023 0.000 1.291 170 V CA 0.110 62.419 62.300 0.015 0.000 0.948 170 V CB 1.101 32.952 31.823 0.047 0.000 1.269 170 V HN 2.270 nan 8.190 nan 0.000 0.469 171 V N -0.336 119.592 119.914 0.023 0.000 2.852 171 V HA 0.786 4.906 4.120 0.000 0.000 0.300 171 V C 0.204 176.305 176.094 0.011 0.000 1.205 171 V CA 0.444 62.743 62.300 -0.001 0.000 0.940 171 V CB 1.366 33.210 31.823 0.034 0.000 1.047 171 V HN 1.508 nan 8.190 nan 0.000 0.429 172 G N 3.516 112.282 108.800 -0.056 0.000 2.572 172 G HA2 0.433 4.393 3.960 0.000 0.000 0.261 172 G HA3 0.433 4.393 3.960 0.000 0.000 0.261 172 G C 1.017 175.976 174.900 0.098 0.000 1.197 172 G CA 0.246 45.322 45.100 -0.038 0.000 0.870 172 G HN 0.942 nan 8.290 nan 0.000 0.548 173 V N 1.114 121.093 119.914 0.108 0.000 2.324 173 V HA -0.121 3.999 4.120 0.000 0.000 0.250 173 V C 2.156 178.453 176.094 0.339 0.000 1.060 173 V CA 2.339 64.789 62.300 0.250 0.000 1.042 173 V CB -0.674 31.218 31.823 0.115 0.000 0.650 173 V HN 0.839 nan 8.190 nan 0.000 0.450 174 A N 0.379 123.264 122.820 0.109 0.000 3.056 174 A HA 0.532 4.852 4.320 0.000 0.000 0.328 174 A C -1.462 176.035 177.584 -0.145 0.000 1.233 174 A CA -1.095 50.955 52.037 0.020 0.000 0.965 174 A CB 0.181 19.194 19.000 0.022 0.000 1.123 174 A HN 0.369 nan 8.150 nan 0.000 0.502 175 P HA -0.038 nan 4.420 nan 0.000 0.236 175 P C 1.083 178.219 177.300 -0.274 0.000 1.172 175 P CA 1.567 64.444 63.100 -0.372 0.000 0.759 175 P CB 0.194 31.503 31.700 -0.651 0.000 0.843 176 G N -0.970 107.693 108.800 -0.228 0.000 3.228 176 G HA2 0.107 4.067 3.960 0.000 0.000 0.245 176 G HA3 0.107 4.067 3.960 0.000 0.000 0.245 176 G C -0.001 174.844 174.900 -0.092 0.000 1.051 176 G CA 0.060 45.073 45.100 -0.144 0.000 0.809 176 G HN 0.186 nan 8.290 nan 0.000 0.531 177 V N 1.258 121.120 119.914 -0.087 0.000 2.637 177 V HA 0.171 4.291 4.120 0.000 0.000 0.296 177 V C 0.211 176.268 176.094 -0.061 0.000 1.046 177 V CA -0.298 61.961 62.300 -0.068 0.000 1.066 177 V CB 1.155 32.942 31.823 -0.061 0.000 0.968 177 V HN 0.422 nan 8.190 nan 0.000 0.483 178 Q N 5.480 125.242 119.800 -0.063 0.000 2.337 178 Q HA 0.318 4.658 4.340 0.000 0.000 0.270 178 Q C -0.665 175.295 176.000 -0.068 0.000 1.002 178 Q CA 0.056 55.833 55.803 -0.043 0.000 0.888 178 Q CB 0.973 29.681 28.738 -0.050 0.000 1.222 178 Q HN 0.513 nan 8.270 nan 0.000 0.400 179 I N 3.040 123.620 120.570 0.017 0.000 2.474 179 I HA 0.247 4.417 4.170 0.000 0.000 0.294 179 I C -0.858 175.420 176.117 0.269 0.000 1.005 179 I CA -0.826 60.503 61.300 0.048 0.000 1.113 179 I CB 1.133 39.160 38.000 0.047 0.000 1.289 179 I HN 0.522 nan 8.210 nan 0.000 0.436 180 Y N 3.200 123.571 120.300 0.120 0.000 2.335 180 Y HA 0.256 4.806 4.550 0.000 0.000 0.339 180 Y C 0.851 176.780 175.900 0.049 0.000 0.987 180 Y CA -1.237 56.967 58.100 0.173 0.000 1.140 180 Y CB 1.565 40.200 38.460 0.292 0.000 1.173 180 Y HN 0.411 nan 8.280 nan 0.000 0.486 181 S N 3.822 119.598 115.700 0.127 0.000 2.434 181 S HA 0.502 4.972 4.470 0.000 0.000 0.318 181 S C -0.873 173.663 174.600 -0.108 0.000 1.062 181 S CA -0.549 57.660 58.200 0.015 0.000 1.116 181 S CB -0.476 62.729 63.200 0.009 0.000 0.977 181 S HN 0.359 nan 8.310 nan 0.000 0.480 182 V N 6.786 126.654 119.914 -0.076 0.000 2.348 182 V HA 0.407 4.527 4.120 0.000 0.000 0.270 182 V C 0.500 176.540 176.094 -0.090 0.000 1.037 182 V CA -0.828 61.381 62.300 -0.151 0.000 0.872 182 V CB 0.636 32.406 31.823 -0.088 0.000 1.002 182 V HN 0.790 nan 8.190 nan 0.000 0.464 183 R N 4.384 124.816 120.500 -0.114 0.000 2.242 183 R HA 0.369 4.709 4.340 0.000 0.000 0.334 183 R C 0.519 176.788 176.300 -0.052 0.000 1.071 183 R CA -0.047 56.015 56.100 -0.064 0.000 0.922 183 R CB 0.964 31.226 30.300 -0.063 0.000 1.023 183 R HN 0.655 nan 8.270 nan 0.000 0.458 184 V N 2.350 122.253 119.914 -0.019 0.000 3.604 184 V HA 0.346 4.466 4.120 0.000 0.000 0.277 184 V C 0.154 176.255 176.094 0.013 0.000 1.399 184 V CA -0.099 62.199 62.300 -0.003 0.000 1.034 184 V CB -0.100 31.733 31.823 0.017 0.000 0.824 184 V HN 0.480 nan 8.190 nan 0.000 0.439 185 L N 2.333 123.562 121.223 0.009 0.000 2.346 185 L HA 0.621 4.961 4.340 0.000 0.000 0.274 185 L C -0.206 176.662 176.870 -0.003 0.000 1.007 185 L CA -0.754 54.090 54.840 0.007 0.000 0.818 185 L CB 1.956 44.014 42.059 -0.001 0.000 1.284 185 L HN 0.341 nan 8.230 nan 0.000 0.424 186 D N 1.569 121.966 120.400 -0.005 0.000 2.469 186 D HA 0.210 4.850 4.640 0.000 0.000 0.278 186 D C 0.900 177.192 176.300 -0.013 0.000 1.231 186 D CA -0.181 53.814 54.000 -0.009 0.000 1.075 186 D CB 0.783 41.579 40.800 -0.007 0.000 1.121 186 D HN 0.482 nan 8.370 nan 0.000 0.571 187 A N -0.975 121.838 122.820 -0.012 0.000 2.121 187 A HA -0.050 4.270 4.320 0.000 0.000 0.218 187 A C 1.806 179.383 177.584 -0.012 0.000 1.154 187 A CA 0.800 52.829 52.037 -0.013 0.000 0.679 187 A CB -0.501 18.493 19.000 -0.010 0.000 0.795 187 A HN 0.493 nan 8.150 nan 0.000 0.458 188 R N -1.675 118.816 120.500 -0.015 0.000 2.509 188 R HA 0.330 4.671 4.340 0.000 0.000 0.300 188 R C 0.846 177.123 176.300 -0.037 0.000 0.985 188 R CA 0.475 56.563 56.100 -0.019 0.000 1.092 188 R CB 0.398 30.690 30.300 -0.014 0.000 1.237 188 R HN 0.539 nan 8.270 nan 0.000 0.546 189 G N 1.087 109.861 108.800 -0.043 0.000 2.142 189 G HA2 -0.281 3.679 3.960 0.000 0.000 0.225 189 G HA3 -0.281 3.679 3.960 0.000 0.000 0.225 189 G C -0.124 174.737 174.900 -0.066 0.000 1.015 189 G CA 0.404 45.454 45.100 -0.082 0.000 0.716 189 G HN 0.344 nan 8.290 nan 0.000 0.508 190 S N -0.778 114.905 115.700 -0.029 0.000 2.578 190 S HA 0.934 5.404 4.470 0.000 0.000 0.301 190 S C 0.187 174.798 174.600 0.017 0.000 1.091 190 S CA 0.671 58.868 58.200 -0.005 0.000 1.032 190 S CB 2.100 65.298 63.200 -0.004 0.000 1.064 190 S HN 1.876 nan 8.310 nan 0.000 0.508 191 G N 1.349 110.179 108.800 0.051 0.000 2.720 191 G HA2 0.521 4.481 3.960 0.000 0.000 0.295 191 G HA3 0.521 4.481 3.960 0.000 0.000 0.295 191 G C -0.835 174.144 174.900 0.132 0.000 1.437 191 G CA -0.391 44.755 45.100 0.075 0.000 0.886 191 G HN 1.154 nan 8.290 nan 0.000 0.509 192 S N 0.424 116.203 115.700 0.132 0.000 2.586 192 S HA 0.358 4.828 4.470 0.000 0.000 0.274 192 S C 0.854 175.653 174.600 0.332 0.000 1.281 192 S CA -0.625 57.692 58.200 0.194 0.000 1.035 192 S CB 1.123 64.399 63.200 0.127 0.000 0.962 192 S HN 0.577 nan 8.310 nan 0.000 0.512 193 Y N 1.562 121.967 120.300 0.174 0.000 2.128 193 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 193 Y C 3.199 179.300 175.900 0.334 0.000 1.154 193 Y CA 1.234 59.466 58.100 0.221 0.000 1.149 193 Y CB -0.355 38.251 38.460 0.244 0.000 0.976 193 Y HN 0.950 nan 8.280 nan 0.000 0.505 194 S N 0.163 116.188 115.700 0.543 0.000 2.365 194 S HA -0.257 4.213 4.470 0.000 0.000 0.225 194 S C 1.476 176.215 174.600 0.231 0.000 1.039 194 S CA 1.908 60.347 58.200 0.399 0.000 1.033 194 S CB -0.624 62.679 63.200 0.172 0.000 0.887 194 S HN 0.385 nan 8.310 nan 0.000 0.447 195 D N 1.566 122.048 120.400 0.136 0.000 2.178 195 D HA 0.086 4.727 4.640 0.000 0.000 0.202 195 D C 1.888 178.225 176.300 0.062 0.000 0.974 195 D CA 0.977 54.998 54.000 0.036 0.000 0.841 195 D CB -0.381 40.434 40.800 0.024 0.000 0.953 195 D HN 0.521 nan 8.370 nan 0.000 0.478 196 I N 0.749 121.397 120.570 0.130 0.000 2.252 196 I HA -0.190 3.980 4.170 0.000 0.000 0.245 196 I C 2.369 178.567 176.117 0.135 0.000 1.102 196 I CA 0.837 62.200 61.300 0.105 0.000 1.385 196 I CB -0.218 37.826 38.000 0.074 0.000 1.064 196 I HN -0.070 nan 8.210 nan 0.000 0.414 197 A N 1.079 124.047 122.820 0.247 0.000 1.969 197 A HA -0.114 4.206 4.320 0.000 0.000 0.218 197 A C 2.275 180.107 177.584 0.415 0.000 1.169 197 A CA 1.266 53.506 52.037 0.338 0.000 0.635 197 A CB -0.636 18.701 19.000 0.560 0.000 0.810 197 A HN 0.368 nan 8.150 nan 0.000 0.445 198 I N -0.487 120.231 120.570 0.247 0.000 2.193 198 I HA -0.141 4.029 4.170 0.000 0.000 0.240 198 I C 2.791 178.907 176.117 -0.002 0.000 1.084 198 I CA 0.984 62.253 61.300 -0.052 0.000 1.365 198 I CB -0.943 36.719 38.000 -0.562 0.000 1.064 198 I HN 0.366 nan 8.210 nan 0.000 0.410 199 G N 1.760 110.559 108.800 -0.002 0.000 2.606 199 G HA2 -0.293 3.667 3.960 0.000 0.000 0.221 199 G HA3 -0.293 3.667 3.960 0.000 0.000 0.221 199 G C 1.672 176.629 174.900 0.094 0.000 1.152 199 G CA 1.283 46.397 45.100 0.024 0.000 0.765 199 G HN 0.370 nan 8.290 nan 0.000 0.595 200 I N 0.294 120.939 120.570 0.125 0.000 2.315 200 I HA -0.072 4.098 4.170 0.000 0.000 0.248 200 I C 2.624 178.845 176.117 0.173 0.000 1.117 200 I CA 1.426 62.811 61.300 0.141 0.000 1.404 200 I CB -0.243 37.831 38.000 0.123 0.000 1.071 200 I HN 0.339 nan 8.210 nan 0.000 0.419 201 E N 0.716 121.042 120.200 0.210 0.000 2.051 201 E HA -0.255 4.095 4.350 0.000 0.000 0.192 201 E C 2.227 178.966 176.600 0.232 0.000 0.991 201 E CA 1.105 57.653 56.400 0.246 0.000 0.799 201 E CB 0.109 30.031 29.700 0.369 0.000 0.748 201 E HN 0.352 nan 8.360 nan 0.000 0.449 202 Q N 0.044 119.973 119.800 0.214 0.000 2.135 202 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 202 Q C 2.126 178.348 176.000 0.370 0.000 0.981 202 Q CA 1.529 57.495 55.803 0.272 0.000 0.856 202 Q CB -0.465 28.372 28.738 0.165 0.000 0.902 202 Q HN 0.418 nan 8.270 nan 0.000 0.425 203 A N 0.438 123.444 122.820 0.310 0.000 2.067 203 A HA -0.084 4.237 4.320 0.000 0.000 0.219 203 A C 2.110 179.884 177.584 0.316 0.000 1.158 203 A CA 0.691 52.962 52.037 0.389 0.000 0.661 203 A CB -0.535 18.642 19.000 0.294 0.000 0.801 203 A HN 0.328 nan 8.150 nan 0.000 0.452 204 I N -0.428 120.279 120.570 0.228 0.000 2.315 204 I HA -0.211 3.959 4.170 0.000 0.000 0.248 204 I C 2.130 178.334 176.117 0.144 0.000 1.117 204 I CA 0.859 62.261 61.300 0.169 0.000 1.404 204 I CB -0.290 37.793 38.000 0.138 0.000 1.071 204 I HN 0.263 nan 8.210 nan 0.000 0.419 205 L N 0.466 121.779 121.223 0.151 0.000 2.156 205 L HA -0.024 4.316 4.340 0.000 0.000 0.208 205 L C 2.449 179.299 176.870 -0.033 0.000 1.095 205 L CA 0.913 55.798 54.840 0.075 0.000 0.770 205 L CB -1.195 40.927 42.059 0.105 0.000 0.914 205 L HN 0.308 nan 8.230 nan 0.000 0.439 206 G N 1.435 110.177 108.800 -0.097 0.000 2.645 206 G HA2 -0.184 3.776 3.960 0.000 0.000 0.179 206 G HA3 -0.184 3.776 3.960 0.000 0.000 0.179 206 G C -1.120 173.282 174.900 -0.829 0.000 1.515 206 G CA 0.535 45.427 45.100 -0.347 0.000 0.852 206 G HN 0.197 nan 8.290 nan 0.000 0.481 207 P HA 0.011 nan 4.420 nan 0.000 0.222 207 P C 0.931 177.913 177.300 -0.529 0.000 1.147 207 P CA 1.533 63.808 63.100 -1.375 0.000 0.790 207 P CB -0.024 30.815 31.700 -1.434 0.000 0.780 208 D N -1.864 118.314 120.400 -0.371 0.000 2.339 208 D HA 0.084 4.725 4.640 0.000 0.000 0.217 208 D C 1.388 177.626 176.300 -0.103 0.000 1.050 208 D CA 0.509 54.396 54.000 -0.188 0.000 0.856 208 D CB -0.937 39.776 40.800 -0.145 0.000 0.922 208 D HN 0.161 nan 8.370 nan 0.000 0.518 209 G N -0.471 108.278 108.800 -0.086 0.000 2.148 209 G HA2 -0.206 3.755 3.960 0.000 0.000 0.254 209 G HA3 -0.206 3.755 3.960 0.000 0.000 0.254 209 G C -0.078 174.827 174.900 0.008 0.000 0.981 209 G CA 0.375 45.476 45.100 0.001 0.000 0.670 209 G HN 0.451 nan 8.290 nan 0.000 0.528 210 V N -0.404 119.503 119.914 -0.010 0.000 2.612 210 V HA 0.699 4.819 4.120 0.000 0.000 0.301 210 V C 1.002 177.100 176.094 0.006 0.000 1.059 210 V CA 0.021 62.321 62.300 -0.001 0.000 0.886 210 V CB 1.253 33.068 31.823 -0.014 0.000 1.007 210 V HN 0.743 nan 8.190 nan 0.000 0.426 211 A N 3.062 125.897 122.820 0.024 0.000 1.872 211 A HA 0.012 4.333 4.320 0.000 0.000 0.214 211 A C 0.996 178.594 177.584 0.022 0.000 1.187 211 A CA 1.753 53.810 52.037 0.034 0.000 0.614 211 A CB -0.058 18.970 19.000 0.046 0.000 0.826 211 A HN 0.775 nan 8.150 nan 0.000 0.442 212 D N -1.568 118.841 120.400 0.015 0.000 2.552 212 D HA 0.261 4.901 4.640 0.000 0.000 0.285 212 D C 0.689 176.992 176.300 0.005 0.000 1.206 212 D CA -0.304 53.703 54.000 0.011 0.000 0.826 212 D CB 0.197 41.005 40.800 0.013 0.000 1.179 212 D HN 0.172 nan 8.370 nan 0.000 0.508 213 K N 0.188 120.588 120.400 -0.000 0.000 2.089 213 K HA -0.166 4.154 4.320 0.000 0.000 0.210 213 K C 0.783 177.382 176.600 -0.002 0.000 1.048 213 K CA 1.739 58.023 56.287 -0.005 0.000 0.926 213 K CB 0.266 32.759 32.500 -0.011 0.000 0.714 213 K HN 0.390 nan 8.250 nan 0.000 0.448 214 D N -1.515 118.886 120.400 0.002 0.000 2.342 214 D HA 0.055 4.695 4.640 0.000 0.000 0.221 214 D C 0.769 177.072 176.300 0.005 0.000 1.101 214 D CA 0.484 54.486 54.000 0.004 0.000 0.837 214 D CB 0.052 40.855 40.800 0.006 0.000 0.938 214 D HN 0.236 nan 8.370 nan 0.000 0.508 215 G N 2.397 111.200 108.800 0.005 0.000 2.321 215 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 215 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 215 G C 0.512 175.416 174.900 0.007 0.000 1.018 215 G CA 0.716 45.819 45.100 0.006 0.000 0.855 215 G HN 0.561 nan 8.290 nan 0.000 0.507 216 D N -1.125 119.280 120.400 0.009 0.000 2.339 216 D HA 0.326 4.966 4.640 0.000 0.000 0.217 216 D C 1.844 178.150 176.300 0.009 0.000 1.050 216 D CA 0.603 54.609 54.000 0.010 0.000 0.856 216 D CB -0.543 40.265 40.800 0.013 0.000 0.922 216 D HN 1.446 nan 8.370 nan 0.000 0.518 217 G N 0.401 109.207 108.800 0.009 0.000 2.184 217 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 217 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 217 G C 0.158 175.062 174.900 0.007 0.000 0.975 217 G CA 0.406 45.510 45.100 0.007 0.000 0.642 217 G HN 0.457 nan 8.290 nan 0.000 0.536 218 I N 0.396 120.974 120.570 0.013 0.000 2.377 218 I HA 0.569 4.739 4.170 0.000 0.000 0.293 218 I C 1.189 177.317 176.117 0.018 0.000 0.987 218 I CA -0.943 60.367 61.300 0.017 0.000 1.185 218 I CB 1.386 39.403 38.000 0.028 0.000 1.341 218 I HN 0.020 nan 8.210 nan 0.000 0.455 219 I N 3.412 123.992 120.570 0.016 0.000 4.274 219 I HA 0.305 4.475 4.170 0.000 0.000 0.246 219 I C 1.053 177.180 176.117 0.016 0.000 1.052 219 I CA -0.174 61.137 61.300 0.018 0.000 1.840 219 I CB -0.207 37.806 38.000 0.022 0.000 1.576 219 I HN 0.558 nan 8.210 nan 0.000 0.451 220 A N 1.333 124.160 122.820 0.012 0.000 2.566 220 A HA 0.364 4.684 4.320 0.000 0.000 0.245 220 A C 1.180 178.771 177.584 0.012 0.000 1.056 220 A CA 0.899 52.938 52.037 0.004 0.000 0.757 220 A CB -0.919 18.080 19.000 -0.001 0.000 0.979 220 A HN 1.071 nan 8.150 nan 0.000 0.508 221 G N 1.727 110.524 108.800 -0.005 0.000 2.157 221 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 221 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 221 G C -0.069 174.875 174.900 0.074 0.000 0.979 221 G CA 0.358 45.477 45.100 0.030 0.000 0.650 221 G HN 1.004 nan 8.290 nan 0.000 0.529 222 D N 0.739 121.157 120.400 0.030 0.000 2.359 222 D HA 0.438 5.079 4.640 0.000 0.000 0.230 222 D C -0.270 176.035 176.300 0.009 0.000 1.118 222 D CA -1.982 52.045 54.000 0.045 0.000 0.844 222 D CB 1.578 42.396 40.800 0.031 0.000 1.059 222 D HN 0.130 nan 8.370 nan 0.000 0.493 223 P HA -0.081 nan 4.420 nan 0.000 0.228 223 P C 0.126 177.430 177.300 0.007 0.000 1.151 223 P CA 0.631 63.734 63.100 0.005 0.000 0.770 223 P CB 0.569 32.311 31.700 0.070 0.000 0.786 224 D N -0.717 119.693 120.400 0.016 0.000 2.349 224 D HA 0.057 4.697 4.640 0.000 0.000 0.215 224 D C 0.507 176.805 176.300 -0.003 0.000 1.016 224 D CA 0.641 54.645 54.000 0.007 0.000 0.870 224 D CB 0.232 41.041 40.800 0.014 0.000 0.917 224 D HN 0.235 nan 8.370 nan 0.000 0.524 225 D N -0.940 119.458 120.400 -0.004 0.000 2.450 225 D HA 0.468 5.108 4.640 0.000 0.000 0.238 225 D C 0.290 176.586 176.300 -0.007 0.000 1.020 225 D CA -0.720 53.276 54.000 -0.006 0.000 1.010 225 D CB 2.090 42.893 40.800 0.005 0.000 1.342 225 D HN -0.136 nan 8.370 nan 0.000 0.530 226 A N -0.177 122.641 122.820 -0.004 0.000 2.348 226 A HA 0.464 4.784 4.320 0.000 0.000 0.224 226 A C 0.814 178.474 177.584 0.127 0.000 1.227 226 A CA 0.160 52.210 52.037 0.021 0.000 0.885 226 A CB -0.030 18.916 19.000 -0.090 0.000 0.933 226 A HN 0.496 nan 8.150 nan 0.000 0.506 227 A N 0.671 123.544 122.820 0.088 0.000 2.511 227 A HA 0.518 4.838 4.320 0.000 0.000 0.242 227 A C 0.942 178.579 177.584 0.088 0.000 1.069 227 A CA 0.251 52.364 52.037 0.127 0.000 0.763 227 A CB -0.345 18.701 19.000 0.075 0.000 1.001 227 A HN 1.409 nan 8.150 nan 0.000 0.498 228 A N 1.990 124.875 122.820 0.108 0.000 2.507 228 A HA 0.342 4.662 4.320 0.000 0.000 0.235 228 A C 0.712 178.282 177.584 -0.023 0.000 1.070 228 A CA 0.454 52.456 52.037 -0.059 0.000 0.768 228 A CB -0.029 18.962 19.000 -0.016 0.000 1.011 228 A HN 0.870 nan 8.150 nan 0.000 0.502 229 E N -0.419 119.745 120.200 -0.060 0.000 2.415 229 E HA 0.229 4.579 4.350 0.000 0.000 0.197 229 E C -0.575 176.024 176.600 -0.003 0.000 1.007 229 E CA 0.524 56.907 56.400 -0.029 0.000 0.890 229 E CB 0.676 30.348 29.700 -0.046 0.000 0.891 229 E HN 0.339 nan 8.360 nan 0.000 0.496 230 V N 1.713 121.624 119.914 -0.005 0.000 2.569 230 V HA 0.375 4.495 4.120 0.000 0.000 0.301 230 V C -0.599 175.519 176.094 0.039 0.000 1.044 230 V CA -0.709 61.604 62.300 0.022 0.000 0.874 230 V CB 1.835 33.665 31.823 0.010 0.000 1.002 230 V HN 0.015 nan 8.190 nan 0.000 0.424 231 I N 3.150 123.762 120.570 0.070 0.000 2.321 231 I HA 0.441 4.612 4.170 0.000 0.000 0.291 231 I C 0.322 176.487 176.117 0.081 0.000 0.998 231 I CA 0.030 61.381 61.300 0.084 0.000 1.227 231 I CB 1.695 39.757 38.000 0.103 0.000 1.368 231 I HN 0.581 nan 8.210 nan 0.000 0.466 232 S N 8.044 123.788 115.700 0.073 0.000 2.498 232 S HA 0.589 5.059 4.470 0.000 0.000 0.324 232 S C -0.394 174.251 174.600 0.075 0.000 1.071 232 S CA -0.698 57.544 58.200 0.069 0.000 1.113 232 S CB 0.338 63.568 63.200 0.050 0.000 0.976 232 S HN 0.510 nan 8.310 nan 0.000 0.462 233 M N 4.016 123.665 119.600 0.082 0.000 2.060 233 M HA 0.276 4.756 4.480 0.000 0.000 0.342 233 M C -0.005 176.350 176.300 0.091 0.000 1.031 233 M CA -0.270 55.079 55.300 0.082 0.000 0.981 233 M CB 1.389 34.032 32.600 0.073 0.000 1.376 233 M HN 0.378 nan 8.290 nan 0.000 0.397 234 S N 5.893 121.664 115.700 0.118 0.000 4.120 234 S HA 0.527 4.997 4.470 0.000 0.000 0.196 234 S C -0.494 174.195 174.600 0.149 0.000 1.447 234 S CA -0.457 57.837 58.200 0.156 0.000 0.939 234 S CB -0.575 62.763 63.200 0.230 0.000 1.496 234 S HN 0.660 nan 8.310 nan 0.000 0.460 235 L N -1.175 120.096 121.223 0.080 0.000 2.948 235 L HA 0.795 5.135 4.340 0.000 0.000 0.248 235 L C -1.197 175.697 176.870 0.040 0.000 0.977 235 L CA -0.670 54.195 54.840 0.040 0.000 1.002 235 L CB 0.911 42.996 42.059 0.043 0.000 1.519 235 L HN 0.379 nan 8.230 nan 0.000 0.422 236 G N 0.313 109.140 108.800 0.044 0.000 2.732 236 G HA2 0.735 4.695 3.960 0.000 0.000 0.296 236 G HA3 0.735 4.695 3.960 0.000 0.000 0.296 236 G C -1.209 173.758 174.900 0.112 0.000 1.448 236 G CA -0.078 45.053 45.100 0.052 0.000 0.911 236 G HN 1.156 nan 8.290 nan 0.000 0.528 237 G N 0.018 108.928 108.800 0.184 0.000 2.695 237 G HA2 0.805 4.765 3.960 0.000 0.000 0.290 237 G HA3 0.805 4.765 3.960 0.000 0.000 0.290 237 G C -2.194 172.858 174.900 0.253 0.000 1.410 237 G CA -1.061 44.191 45.100 0.253 0.000 0.844 237 G HN 0.399 nan 8.290 nan 0.000 0.478 238 P HA 0.196 nan 4.420 nan 0.000 0.238 238 P C 0.992 178.431 177.300 0.231 0.000 1.183 238 P CA 0.544 63.742 63.100 0.163 0.000 0.813 238 P CB 0.516 32.242 31.700 0.044 0.000 0.944 239 A N 1.187 124.070 122.820 0.105 0.000 2.520 239 A HA 0.144 4.464 4.320 0.000 0.000 0.235 239 A C 0.011 177.601 177.584 0.010 0.000 1.065 239 A CA 0.545 52.568 52.037 -0.024 0.000 0.764 239 A CB -0.534 18.230 19.000 -0.393 0.000 1.002 239 A HN 0.085 nan 8.150 nan 0.000 0.502 240 D N 1.105 121.381 120.400 -0.207 0.000 2.375 240 D HA 0.306 4.946 4.640 0.000 0.000 0.259 240 D C -1.345 174.892 176.300 -0.106 0.000 1.235 240 D CA -0.420 53.290 54.000 -0.482 0.000 0.924 240 D CB 0.385 40.708 40.800 -0.795 0.000 1.143 240 D HN 0.393 nan 8.370 nan 0.000 0.529 241 D N 1.569 121.986 120.400 0.030 0.000 2.163 241 D HA 0.166 4.806 4.640 0.000 0.000 0.248 241 D C 0.928 177.185 176.300 -0.072 0.000 1.035 241 D CA -0.493 53.532 54.000 0.042 0.000 0.872 241 D CB 2.212 43.074 40.800 0.103 0.000 1.183 241 D HN 0.153 nan 8.370 nan 0.000 0.445 242 S N 0.813 116.515 115.700 0.004 0.000 2.348 242 S HA -0.207 4.263 4.470 0.000 0.000 0.221 242 S C 1.887 176.448 174.600 -0.064 0.000 1.033 242 S CA 1.148 59.355 58.200 0.010 0.000 1.010 242 S CB -0.417 62.809 63.200 0.043 0.000 0.891 242 S HN 0.686 nan 8.310 nan 0.000 0.442 243 Y N 1.210 121.479 120.300 -0.052 0.000 2.274 243 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 243 Y C 2.033 177.836 175.900 -0.163 0.000 1.145 243 Y CA 0.859 58.867 58.100 -0.153 0.000 1.203 243 Y CB -0.547 37.810 38.460 -0.171 0.000 0.984 243 Y HN 0.207 nan 8.280 nan 0.000 0.533 244 L N -0.759 119.946 121.223 -0.865 0.000 2.095 244 L HA -0.071 4.270 4.340 0.000 0.000 0.204 244 L C 2.346 179.038 176.870 -0.296 0.000 1.080 244 L CA 1.449 55.939 54.840 -0.584 0.000 0.759 244 L CB -1.224 40.445 42.059 -0.650 0.000 0.914 244 L HN 0.340 nan 8.230 nan 0.000 0.439 245 Y N 0.933 120.939 120.300 -0.491 0.000 2.165 245 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 245 Y C 2.251 177.898 175.900 -0.423 0.000 1.155 245 Y CA 1.706 59.388 58.100 -0.697 0.000 1.164 245 Y CB -0.657 37.398 38.460 -0.675 0.000 0.978 245 Y HN 0.351 nan 8.280 nan 0.000 0.513 246 D N -0.339 119.849 120.400 -0.354 0.000 2.133 246 D HA -0.233 4.407 4.640 0.000 0.000 0.195 246 D C 2.205 178.364 176.300 -0.236 0.000 0.997 246 D CA 1.790 55.598 54.000 -0.319 0.000 0.840 246 D CB -0.425 40.251 40.800 -0.206 0.000 0.947 246 D HN 0.375 nan 8.370 nan 0.000 0.452 247 M N 0.059 119.547 119.600 -0.187 0.000 2.254 247 M HA 0.011 4.491 4.480 0.000 0.000 0.265 247 M C 1.855 178.119 176.300 -0.059 0.000 1.066 247 M CA 0.889 56.129 55.300 -0.099 0.000 1.123 247 M CB -0.217 32.346 32.600 -0.062 0.000 1.388 247 M HN -0.070 nan 8.290 nan 0.000 0.425 248 I N -0.515 119.996 120.570 -0.098 0.000 2.252 248 I HA -0.291 3.879 4.170 0.000 0.000 0.245 248 I C 2.054 178.149 176.117 -0.037 0.000 1.102 248 I CA 1.214 62.492 61.300 -0.038 0.000 1.385 248 I CB -0.232 37.749 38.000 -0.031 0.000 1.064 248 I HN 0.249 nan 8.210 nan 0.000 0.414 249 I N -0.055 120.410 120.570 -0.175 0.000 2.226 249 I HA -0.321 3.849 4.170 0.000 0.000 0.245 249 I C 2.517 178.639 176.117 0.008 0.000 1.100 249 I CA 1.031 62.255 61.300 -0.126 0.000 1.374 249 I CB -0.434 37.381 38.000 -0.308 0.000 1.057 249 I HN 0.274 nan 8.210 nan 0.000 0.413 250 Q N 0.596 120.378 119.800 -0.029 0.000 2.096 250 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 250 Q C 2.462 178.493 176.000 0.052 0.000 0.993 250 Q CA 2.229 58.040 55.803 0.013 0.000 0.862 250 Q CB -0.798 27.945 28.738 0.008 0.000 0.915 250 Q HN 0.622 nan 8.270 nan 0.000 0.416 251 A N -0.161 122.703 122.820 0.073 0.000 1.873 251 A HA -0.201 4.119 4.320 0.000 0.000 0.215 251 A C 2.042 179.699 177.584 0.121 0.000 1.186 251 A CA 1.384 53.479 52.037 0.096 0.000 0.616 251 A CB -0.954 18.111 19.000 0.109 0.000 0.823 251 A HN 0.403 nan 8.150 nan 0.000 0.442 252 Y N 1.691 122.000 120.300 0.016 0.000 2.053 252 Y HA -0.298 4.252 4.550 0.000 0.000 0.277 252 Y C 2.122 178.028 175.900 0.010 0.000 1.159 252 Y CA 2.371 60.482 58.100 0.019 0.000 1.125 252 Y CB -0.481 37.989 38.460 0.017 0.000 0.969 252 Y HN 0.350 nan 8.280 nan 0.000 0.492 253 N N 0.258 118.987 118.700 0.048 0.000 2.258 253 N HA -0.171 4.570 4.740 0.000 0.000 0.187 253 N C 1.615 177.080 175.510 -0.075 0.000 1.012 253 N CA 1.333 54.352 53.050 -0.051 0.000 0.870 253 N CB -0.649 37.846 38.487 0.013 0.000 0.977 253 N HN 0.526 nan 8.380 nan 0.000 0.434 254 A N -0.561 122.237 122.820 -0.037 0.000 2.238 254 A HA 0.403 4.723 4.320 0.000 0.000 0.208 254 A C 1.473 179.031 177.584 -0.044 0.000 1.177 254 A CA 0.810 52.835 52.037 -0.021 0.000 0.804 254 A CB -0.326 18.686 19.000 0.018 0.000 0.823 254 A HN 0.316 nan 8.150 nan 0.000 0.482 255 G N -0.803 107.935 108.800 -0.103 0.000 2.132 255 G HA2 -0.196 3.764 3.960 0.000 0.000 0.234 255 G HA3 -0.196 3.764 3.960 0.000 0.000 0.234 255 G C 0.015 174.880 174.900 -0.058 0.000 0.989 255 G CA 0.094 45.125 45.100 -0.115 0.000 0.676 255 G HN 0.468 nan 8.290 nan 0.000 0.522 256 I N 1.310 121.869 120.570 -0.017 0.000 2.416 256 I HA 0.272 4.442 4.170 0.000 0.000 0.288 256 I C 0.994 177.161 176.117 0.083 0.000 1.051 256 I CA -0.842 60.480 61.300 0.037 0.000 1.375 256 I CB 1.403 39.441 38.000 0.064 0.000 1.407 256 I HN -0.114 nan 8.210 nan 0.000 0.516 257 V N 7.975 127.933 119.914 0.074 0.000 2.446 257 V HA 0.137 4.257 4.120 0.000 0.000 0.276 257 V C 0.352 176.515 176.094 0.114 0.000 1.030 257 V CA 0.092 62.456 62.300 0.106 0.000 1.033 257 V CB -0.039 31.825 31.823 0.068 0.000 0.993 257 V HN 0.437 nan 8.190 nan 0.000 0.477 258 I N 5.631 126.289 120.570 0.147 0.000 2.339 258 I HA 0.469 4.639 4.170 0.000 0.000 0.290 258 I C -0.445 175.753 176.117 0.135 0.000 0.994 258 I CA -0.637 60.745 61.300 0.137 0.000 1.191 258 I CB 1.705 39.799 38.000 0.157 0.000 1.343 258 I HN 0.262 nan 8.210 nan 0.000 0.458 259 V N 5.502 125.486 119.914 0.116 0.000 2.409 259 V HA 0.804 4.925 4.120 0.000 0.000 0.291 259 V C 0.138 176.295 176.094 0.105 0.000 1.020 259 V CA -0.390 61.979 62.300 0.115 0.000 0.848 259 V CB 1.372 33.255 31.823 0.101 0.000 0.990 259 V HN 0.880 nan 8.190 nan 0.000 0.430 260 A N 3.615 126.497 122.820 0.104 0.000 2.469 260 A HA 0.972 5.292 4.320 0.000 0.000 0.299 260 A C -0.108 177.522 177.584 0.077 0.000 1.098 260 A CA -0.442 51.646 52.037 0.085 0.000 0.737 260 A CB 1.684 20.728 19.000 0.074 0.000 1.312 260 A HN 1.332 nan 8.150 nan 0.000 0.414 261 A N 0.640 123.502 122.820 0.071 0.000 2.409 261 A HA 0.491 4.811 4.320 0.000 0.000 0.262 261 A C 1.365 178.974 177.584 0.042 0.000 1.113 261 A CA 0.315 52.397 52.037 0.074 0.000 0.790 261 A CB -0.097 18.955 19.000 0.085 0.000 1.046 261 A HN 1.970 nan 8.150 nan 0.000 0.496 262 S N 2.473 118.198 115.700 0.043 0.000 2.442 262 S HA 0.338 4.808 4.470 0.000 0.000 0.236 262 S C 1.076 175.670 174.600 -0.011 0.000 1.007 262 S CA 0.852 59.053 58.200 0.002 0.000 0.965 262 S CB -0.752 62.450 63.200 0.004 0.000 0.773 262 S HN 2.667 nan 8.310 nan 0.000 0.504 263 G N 0.495 109.314 108.800 0.031 0.000 2.497 263 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 263 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 263 G C -0.732 174.219 174.900 0.084 0.000 1.288 263 G CA -0.354 44.763 45.100 0.028 0.000 0.899 263 G HN 0.188 nan 8.290 nan 0.000 0.608 264 N N -0.097 118.644 118.700 0.069 0.000 2.351 264 N HA 0.295 5.036 4.740 0.000 0.000 0.254 264 N C 0.545 176.120 175.510 0.109 0.000 1.241 264 N CA 0.088 53.214 53.050 0.126 0.000 0.883 264 N CB 1.110 39.549 38.487 -0.079 0.000 1.202 264 N HN 0.561 nan 8.380 nan 0.000 0.512 265 E N -0.881 119.361 120.200 0.070 0.000 2.624 265 E HA 0.303 4.654 4.350 0.000 0.000 0.210 265 E C 1.104 177.722 176.600 0.030 0.000 0.997 265 E CA -0.170 56.252 56.400 0.036 0.000 0.999 265 E CB 0.270 29.972 29.700 0.004 0.000 1.040 265 E HN 0.188 nan 8.360 nan 0.000 0.469 266 G N 1.085 109.912 108.800 0.044 0.000 2.244 266 G HA2 -0.369 3.591 3.960 0.000 0.000 0.274 266 G HA3 -0.369 3.591 3.960 0.000 0.000 0.274 266 G C 0.666 175.551 174.900 -0.026 0.000 1.002 266 G CA 0.355 45.454 45.100 -0.002 0.000 0.740 266 G HN 0.583 nan 8.290 nan 0.000 0.516 267 A N 0.263 123.068 122.820 -0.025 0.000 2.492 267 A HA 0.545 4.865 4.320 0.000 0.000 0.236 267 A C 0.108 177.660 177.584 -0.053 0.000 1.078 267 A CA 0.074 52.087 52.037 -0.040 0.000 0.773 267 A CB 0.476 19.449 19.000 -0.046 0.000 1.023 267 A HN 0.164 nan 8.150 nan 0.000 0.504 268 P HA 0.008 nan 4.420 nan 0.000 0.225 268 P C 0.321 177.587 177.300 -0.056 0.000 1.156 268 P CA 1.457 64.527 63.100 -0.051 0.000 0.787 268 P CB 0.010 31.686 31.700 -0.040 0.000 0.802 269 S N -3.123 112.531 115.700 -0.077 0.000 2.685 269 S HA 0.701 5.171 4.470 0.000 0.000 0.282 269 S C -3.222 171.294 174.600 -0.139 0.000 1.159 269 S CA -2.080 56.061 58.200 -0.098 0.000 0.833 269 S CB 1.225 64.354 63.200 -0.117 0.000 1.151 269 S HN -0.277 nan 8.310 nan 0.000 0.485 270 P HA 0.335 nan 4.420 nan 0.000 0.271 270 P C -0.129 176.961 177.300 -0.349 0.000 1.218 270 P CA -0.100 62.873 63.100 -0.211 0.000 0.780 270 P CB 0.441 32.030 31.700 -0.185 0.000 0.901 271 S N 0.853 116.389 115.700 -0.273 0.000 2.589 271 S HA 0.005 4.475 4.470 0.000 0.000 0.256 271 S C -0.167 174.100 174.600 -0.554 0.000 1.383 271 S CA 0.279 58.291 58.200 -0.313 0.000 0.983 271 S CB -0.287 62.839 63.200 -0.124 0.000 0.908 271 S HN 0.230 nan 8.310 nan 0.000 0.572 272 Y N 1.713 121.903 120.300 -0.182 0.000 2.304 272 Y HA 0.302 4.852 4.550 0.000 0.000 0.328 272 Y C -1.159 174.640 175.900 -0.168 0.000 1.123 272 Y CA -2.011 55.921 58.100 -0.279 0.000 1.218 272 Y CB 0.454 38.694 38.460 -0.366 0.000 1.207 272 Y HN 0.463 nan 8.280 nan 0.000 0.495 273 P HA 0.069 nan 4.420 nan 0.000 0.261 273 P C 0.940 178.220 177.300 -0.035 0.000 1.268 273 P CA 0.763 63.873 63.100 0.017 0.000 0.833 273 P CB 0.342 32.154 31.700 0.186 0.000 1.231 274 A N 1.828 124.608 122.820 -0.066 0.000 1.954 274 A HA -0.240 4.080 4.320 0.000 0.000 0.222 274 A C 2.366 179.876 177.584 -0.124 0.000 1.199 274 A CA 2.550 54.551 52.037 -0.059 0.000 0.657 274 A CB -1.586 17.370 19.000 -0.072 0.000 0.823 274 A HN 0.286 nan 8.150 nan 0.000 0.463 275 A N -2.013 120.607 122.820 -0.334 0.000 2.168 275 A HA 0.268 4.589 4.320 0.000 0.000 0.215 275 A C 0.551 177.998 177.584 -0.229 0.000 1.152 275 A CA 0.029 51.825 52.037 -0.402 0.000 0.716 275 A CB -0.468 18.039 19.000 -0.823 0.000 0.794 275 A HN 0.466 nan 8.150 nan 0.000 0.465 276 Y N -0.254 120.039 120.300 -0.011 0.000 2.597 276 Y HA 0.172 4.722 4.550 0.000 0.000 0.336 276 Y C -1.170 174.699 175.900 -0.051 0.000 1.216 276 Y CA -1.615 56.442 58.100 -0.072 0.000 1.463 276 Y CB -0.255 38.172 38.460 -0.053 0.000 1.303 276 Y HN 0.094 nan 8.280 nan 0.000 0.576 277 P HA -0.190 nan 4.420 nan 0.000 0.216 277 P C 0.733 178.039 177.300 0.010 0.000 1.150 277 P CA 1.713 64.840 63.100 0.045 0.000 0.843 277 P CB 0.344 32.069 31.700 0.042 0.000 0.787 278 E N -1.486 118.695 120.200 -0.031 0.000 2.482 278 E HA 0.018 4.368 4.350 0.000 0.000 0.196 278 E C 0.184 176.813 176.600 0.048 0.000 1.047 278 E CA 0.306 56.582 56.400 -0.206 0.000 0.869 278 E CB -0.184 29.345 29.700 -0.284 0.000 0.836 278 E HN 0.087 nan 8.360 nan 0.000 0.520 279 V N 1.558 121.553 119.914 0.134 0.000 2.513 279 V HA 0.270 4.390 4.120 0.000 0.000 0.299 279 V C 0.178 176.376 176.094 0.173 0.000 1.035 279 V CA -0.816 61.583 62.300 0.164 0.000 0.889 279 V CB 1.757 33.688 31.823 0.181 0.000 0.988 279 V HN 0.057 nan 8.190 nan 0.000 0.440 280 I N 4.341 125.025 120.570 0.191 0.000 2.471 280 I HA 0.244 4.414 4.170 0.000 0.000 0.294 280 I C 0.998 177.223 176.117 0.180 0.000 1.123 280 I CA 0.254 61.689 61.300 0.226 0.000 1.336 280 I CB 0.525 38.656 38.000 0.217 0.000 1.430 280 I HN 0.732 nan 8.210 nan 0.000 0.533 281 A N 7.120 130.043 122.820 0.171 0.000 2.454 281 A HA 0.467 4.788 4.320 0.000 0.000 0.260 281 A C -0.131 177.536 177.584 0.140 0.000 1.106 281 A CA -0.197 51.908 52.037 0.114 0.000 0.780 281 A CB 0.287 19.325 19.000 0.064 0.000 1.044 281 A HN 0.500 nan 8.150 nan 0.000 0.498 282 V N 3.528 123.507 119.914 0.108 0.000 2.407 282 V HA 0.573 4.693 4.120 0.000 0.000 0.291 282 V C 0.931 177.074 176.094 0.083 0.000 1.018 282 V CA -0.079 62.289 62.300 0.114 0.000 0.842 282 V CB 1.331 33.227 31.823 0.122 0.000 0.996 282 V HN 1.140 nan 8.190 nan 0.000 0.426 283 G N 3.119 111.952 108.800 0.055 0.000 2.528 283 G HA2 0.676 4.636 3.960 0.000 0.000 0.289 283 G HA3 0.676 4.636 3.960 0.000 0.000 0.289 283 G C -0.353 174.550 174.900 0.004 0.000 1.192 283 G CA -0.209 44.894 45.100 0.004 0.000 0.921 283 G HN 1.054 nan 8.290 nan 0.000 0.512 284 A N 0.047 122.843 122.820 -0.040 0.000 2.288 284 A HA 0.695 5.015 4.320 0.000 0.000 0.320 284 A C -0.028 177.500 177.584 -0.092 0.000 1.217 284 A CA -0.639 51.391 52.037 -0.012 0.000 0.840 284 A CB 0.505 19.566 19.000 0.101 0.000 1.179 284 A HN 1.061 nan 8.150 nan 0.000 0.504 285 I N -0.322 120.250 120.570 0.002 0.000 2.863 285 I HA 0.818 4.988 4.170 0.000 0.000 0.311 285 I C -0.262 175.952 176.117 0.162 0.000 1.026 285 I CA -0.968 60.351 61.300 0.031 0.000 1.077 285 I CB 1.746 39.821 38.000 0.125 0.000 1.262 285 I HN 0.623 nan 8.210 nan 0.000 0.461 286 D N 0.910 121.380 120.400 0.118 0.000 2.549 286 D HA 0.274 4.914 4.640 0.000 0.000 0.270 286 D C 0.802 177.059 176.300 -0.071 0.000 1.181 286 D CA -0.337 53.735 54.000 0.120 0.000 1.070 286 D CB 0.797 41.590 40.800 -0.012 0.000 1.154 286 D HN 0.624 nan 8.370 nan 0.000 0.602 287 S N -1.233 114.083 115.700 -0.640 0.000 2.603 287 S HA -0.072 4.398 4.470 0.000 0.000 0.229 287 S C 0.543 174.876 174.600 -0.446 0.000 0.972 287 S CA -0.065 57.452 58.200 -1.139 0.000 0.935 287 S CB -0.644 61.669 63.200 -1.479 0.000 0.769 287 S HN 0.442 nan 8.310 nan 0.000 0.536 288 N N 1.469 120.031 118.700 -0.231 0.000 2.230 288 N HA 0.104 4.844 4.740 0.000 0.000 0.202 288 N C -0.692 174.801 175.510 -0.029 0.000 1.119 288 N CA 0.261 53.244 53.050 -0.112 0.000 0.851 288 N CB 0.041 38.479 38.487 -0.082 0.000 0.990 288 N HN 0.182 nan 8.380 nan 0.000 0.497 289 D N 0.468 120.879 120.400 0.018 0.000 2.870 289 D HA -0.169 4.471 4.640 0.000 0.000 0.228 289 D C -0.779 175.633 176.300 0.187 0.000 1.147 289 D CA 0.857 54.930 54.000 0.121 0.000 0.757 289 D CB -1.932 38.915 40.800 0.078 0.000 1.091 289 D HN 0.416 nan 8.370 nan 0.000 0.429 290 N N -0.150 118.607 118.700 0.095 0.000 2.473 290 N HA 0.454 5.194 4.740 0.000 0.000 0.291 290 N C 0.117 175.566 175.510 -0.101 0.000 1.083 290 N CA -0.745 52.338 53.050 0.055 0.000 0.951 290 N CB 1.066 39.545 38.487 -0.013 0.000 1.164 290 N HN 0.041 nan 8.380 nan 0.000 0.480 291 I N 2.274 122.645 120.570 -0.332 0.000 2.752 291 I HA 0.011 4.181 4.170 0.000 0.000 0.289 291 I C 0.279 176.190 176.117 -0.343 0.000 1.197 291 I CA 0.130 61.158 61.300 -0.453 0.000 1.432 291 I CB -0.027 37.597 38.000 -0.627 0.000 1.359 291 I HN 0.644 nan 8.210 nan 0.000 0.571 292 A N 5.493 128.065 122.820 -0.413 0.000 2.548 292 A HA 0.165 4.485 4.320 0.000 0.000 0.247 292 A C 1.492 178.715 177.584 -0.602 0.000 1.067 292 A CA 0.597 52.263 52.037 -0.619 0.000 0.757 292 A CB -0.249 18.027 19.000 -1.206 0.000 0.996 292 A HN 1.039 nan 8.150 nan 0.000 0.504 293 S N 2.717 118.179 115.700 -0.397 0.000 2.400 293 S HA -0.310 4.160 4.470 0.000 0.000 0.234 293 S C 1.407 175.883 174.600 -0.207 0.000 1.049 293 S CA 2.124 60.186 58.200 -0.229 0.000 1.039 293 S CB -1.009 62.132 63.200 -0.098 0.000 0.856 293 S HN 1.355 nan 8.310 nan 0.000 0.465 294 F N 1.680 121.602 119.950 -0.047 0.000 2.502 294 F HA 0.441 4.968 4.527 0.000 0.000 0.298 294 F C 1.075 176.845 175.800 -0.051 0.000 1.111 294 F CA -0.319 57.656 58.000 -0.043 0.000 1.445 294 F CB -1.158 37.824 39.000 -0.031 0.000 1.081 294 F HN 0.085 nan 8.300 nan 0.000 0.558 295 S N 1.715 117.294 115.700 -0.200 0.000 2.510 295 S HA 0.095 4.565 4.470 0.000 0.000 0.279 295 S C 0.171 174.738 174.600 -0.054 0.000 1.284 295 S CA -0.542 57.610 58.200 -0.081 0.000 1.059 295 S CB -0.389 62.667 63.200 -0.239 0.000 0.901 295 S HN 0.418 nan 8.310 nan 0.000 0.491 296 N N 3.135 121.830 118.700 -0.007 0.000 2.454 296 N HA 0.083 4.823 4.740 0.000 0.000 0.254 296 N C 0.091 175.555 175.510 -0.077 0.000 1.228 296 N CA -0.439 52.586 53.050 -0.043 0.000 0.900 296 N CB 0.406 38.867 38.487 -0.043 0.000 1.089 296 N HN 0.374 nan 8.380 nan 0.000 0.449 297 R N 1.120 121.569 120.500 -0.085 0.000 2.541 297 R HA 0.130 4.470 4.340 0.000 0.000 0.263 297 R C 0.120 176.375 176.300 -0.076 0.000 1.112 297 R CA -0.330 55.704 56.100 -0.110 0.000 1.170 297 R CB -0.159 30.081 30.300 -0.099 0.000 1.167 297 R HN 0.631 nan 8.270 nan 0.000 0.582 298 Q N -0.923 118.823 119.800 -0.091 0.000 2.463 298 Q HA -0.172 4.168 4.340 0.000 0.000 0.299 298 Q C -2.049 174.029 176.000 0.130 0.000 1.353 298 Q CA 0.255 56.101 55.803 0.072 0.000 0.828 298 Q CB -1.285 27.562 28.738 0.182 0.000 1.157 298 Q HN 0.436 nan 8.270 nan 0.000 0.436 299 P HA -0.012 nan 4.420 nan 0.000 0.297 299 P C 0.307 177.856 177.300 0.415 0.000 1.303 299 P CA -0.007 63.180 63.100 0.146 0.000 0.753 299 P CB 0.716 32.455 31.700 0.064 0.000 1.281 300 E N -0.923 119.558 120.200 0.468 0.000 2.132 300 E HA 0.058 4.408 4.350 0.000 0.000 0.193 300 E C 0.597 177.532 176.600 0.558 0.000 0.951 300 E CA 0.368 57.213 56.400 0.742 0.000 0.843 300 E CB 0.326 30.429 29.700 0.671 0.000 0.807 300 E HN 0.291 nan 8.360 nan 0.000 0.467 301 V N -1.342 118.793 119.914 0.369 0.000 3.139 301 V HA 0.727 4.848 4.120 0.000 0.000 0.310 301 V C -0.486 175.711 176.094 0.171 0.000 1.260 301 V CA -0.372 62.095 62.300 0.279 0.000 1.064 301 V CB 1.416 33.399 31.823 0.266 0.000 1.160 301 V HN 0.214 nan 8.190 nan 0.000 0.470 302 S N -0.832 114.955 115.700 0.144 0.000 2.579 302 S HA 1.017 5.487 4.470 0.000 0.000 0.272 302 S C -0.537 174.116 174.600 0.088 0.000 1.141 302 S CA -0.149 58.107 58.200 0.093 0.000 0.843 302 S CB 1.541 64.779 63.200 0.064 0.000 1.122 302 S HN 2.557 nan 8.310 nan 0.000 0.468 303 A N 0.412 123.259 122.820 0.045 0.000 2.564 303 A HA 0.891 5.212 4.320 0.000 0.000 0.291 303 A C -3.419 174.089 177.584 -0.127 0.000 1.102 303 A CA -1.591 50.422 52.037 -0.040 0.000 0.660 303 A CB 0.216 19.199 19.000 -0.028 0.000 1.283 303 A HN 0.565 nan 8.150 nan 0.000 0.430 304 P HA 0.216 nan 4.420 nan 0.000 0.258 304 P C 0.607 177.806 177.300 -0.169 0.000 1.187 304 P CA 1.130 63.970 63.100 -0.433 0.000 0.767 304 P CB 0.466 31.389 31.700 -1.295 0.000 0.770 305 G N 2.269 111.120 108.800 0.084 0.000 3.839 305 G HA2 0.325 4.285 3.960 0.000 0.000 0.286 305 G HA3 0.325 4.285 3.960 0.000 0.000 0.286 305 G C -0.505 174.562 174.900 0.279 0.000 1.005 305 G CA 0.028 45.242 45.100 0.190 0.000 0.824 305 G HN 0.392 nan 8.290 nan 0.000 0.489 306 V N 0.931 121.037 119.914 0.319 0.000 2.638 306 V HA 0.350 4.470 4.120 0.000 0.000 0.306 306 V C -0.735 175.572 176.094 0.354 0.000 1.052 306 V CA -0.888 61.588 62.300 0.295 0.000 0.885 306 V CB 1.872 33.839 31.823 0.240 0.000 0.999 306 V HN 0.340 nan 8.190 nan 0.000 0.424 307 D N 2.790 123.278 120.400 0.147 0.000 2.697 307 D HA -0.150 4.490 4.640 0.000 0.000 0.238 307 D C -0.181 176.287 176.300 0.280 0.000 1.152 307 D CA 0.633 54.690 54.000 0.095 0.000 0.666 307 D CB -0.481 40.426 40.800 0.178 0.000 1.037 307 D HN 0.272 nan 8.370 nan 0.000 0.423 308 I N 1.113 121.782 120.570 0.165 0.000 2.301 308 I HA 0.181 4.351 4.170 0.000 0.000 0.292 308 I C 0.906 177.148 176.117 0.208 0.000 1.046 308 I CA -0.759 60.639 61.300 0.163 0.000 1.282 308 I CB 0.745 38.858 38.000 0.187 0.000 1.409 308 I HN 0.045 nan 8.210 nan 0.000 0.484 309 L N 6.503 127.821 121.223 0.158 0.000 2.380 309 L HA 0.441 4.782 4.340 0.000 0.000 0.273 309 L C 0.276 177.133 176.870 -0.023 0.000 1.138 309 L CA 1.037 55.973 54.840 0.160 0.000 0.832 309 L CB 1.161 43.324 42.059 0.174 0.000 1.124 309 L HN 0.718 nan 8.230 nan 0.000 0.454 310 S N 1.055 116.681 115.700 -0.123 0.000 2.757 310 S HA 0.572 5.042 4.470 0.000 0.000 0.285 310 S C -0.888 173.713 174.600 0.002 0.000 1.196 310 S CA -0.100 57.915 58.200 -0.308 0.000 0.856 310 S CB 0.908 63.472 63.200 -1.060 0.000 1.212 310 S HN 0.913 nan 8.310 nan 0.000 0.516 311 T N 0.608 115.094 114.554 -0.113 0.000 2.937 311 T HA 0.438 4.788 4.350 0.000 0.000 0.316 311 T C -0.855 173.861 174.700 0.028 0.000 1.079 311 T CA 0.299 62.239 62.100 -0.267 0.000 1.131 311 T CB 0.166 68.650 68.868 -0.640 0.000 1.000 311 T HN 0.515 nan 8.240 nan 0.000 0.549 312 Y N 1.792 122.029 120.300 -0.104 0.000 2.571 312 Y HA 0.474 5.025 4.550 0.000 0.000 0.341 312 Y C -2.762 173.151 175.900 0.021 0.000 1.076 312 Y CA -2.545 55.563 58.100 0.012 0.000 1.029 312 Y CB 2.330 40.825 38.460 0.059 0.000 1.308 312 Y HN 0.511 nan 8.280 nan 0.000 0.461 313 P HA 0.204 nan 4.420 nan 0.000 0.275 313 P C -1.467 175.823 177.300 -0.018 0.000 1.227 313 P CA 0.129 63.151 63.100 -0.129 0.000 0.781 313 P CB 0.763 32.334 31.700 -0.216 0.000 0.906 314 D N 1.395 121.769 120.400 -0.042 0.000 2.620 314 D HA 0.228 4.868 4.640 0.000 0.000 0.252 314 D C -0.697 175.480 176.300 -0.204 0.000 1.207 314 D CA -0.161 53.765 54.000 -0.123 0.000 0.884 314 D CB 0.134 40.869 40.800 -0.107 0.000 1.262 314 D HN 0.264 nan 8.370 nan 0.000 0.552 315 D N 1.151 121.298 120.400 -0.422 0.000 2.723 315 D HA -0.195 4.446 4.640 0.000 0.000 0.236 315 D C -0.521 175.472 176.300 -0.511 0.000 1.138 315 D CA 0.934 54.464 54.000 -0.783 0.000 0.676 315 D CB -1.330 39.202 40.800 -0.446 0.000 1.069 315 D HN 0.197 nan 8.370 nan 0.000 0.430 316 S N -1.649 113.832 115.700 -0.364 0.000 2.900 316 S HA 0.834 5.304 4.470 0.000 0.000 0.320 316 S C -1.509 172.801 174.600 -0.483 0.000 1.130 316 S CA -0.640 57.458 58.200 -0.171 0.000 0.863 316 S CB 1.352 64.584 63.200 0.053 0.000 1.295 316 S HN 0.107 nan 8.310 nan 0.000 0.596 317 Y N 0.139 120.583 120.300 0.240 0.000 2.597 317 Y HA 0.743 5.293 4.550 0.000 0.000 0.340 317 Y C -0.470 175.516 175.900 0.144 0.000 1.097 317 Y CA -0.701 57.523 58.100 0.208 0.000 1.037 317 Y CB 1.907 40.454 38.460 0.146 0.000 1.305 317 Y HN 0.750 nan 8.280 nan 0.000 0.463 318 E N -0.491 119.872 120.200 0.270 0.000 2.401 318 E HA 0.575 4.925 4.350 0.000 0.000 0.280 318 E C -1.855 174.843 176.600 0.164 0.000 1.039 318 E CA -0.663 55.771 56.400 0.056 0.000 0.814 318 E CB 1.827 31.225 29.700 -0.504 0.000 1.275 318 E HN 0.508 nan 8.360 nan 0.000 0.448 319 T N 3.000 117.562 114.554 0.013 0.000 2.772 319 T HA 0.619 4.969 4.350 0.000 0.000 0.288 319 T C -0.447 174.090 174.700 -0.273 0.000 0.994 319 T CA -0.550 61.519 62.100 -0.052 0.000 0.951 319 T CB 0.059 68.791 68.868 -0.226 0.000 0.933 319 T HN 0.298 nan 8.240 nan 0.000 0.447 320 L N 3.346 124.402 121.223 -0.279 0.000 2.256 320 L HA 0.797 5.137 4.340 0.000 0.000 0.261 320 L C -0.161 176.596 176.870 -0.188 0.000 1.022 320 L CA -1.395 53.236 54.840 -0.348 0.000 0.828 320 L CB 1.907 43.623 42.059 -0.572 0.000 1.374 320 L HN 0.587 nan 8.230 nan 0.000 0.436 321 M N -0.117 119.387 119.600 -0.160 0.000 2.575 321 M HA 0.942 5.422 4.480 0.000 0.000 0.284 321 M C -0.593 175.636 176.300 -0.120 0.000 1.253 321 M CA -0.461 54.812 55.300 -0.046 0.000 0.861 321 M CB 2.728 35.318 32.600 -0.018 0.000 1.733 321 M HN 0.643 nan 8.290 nan 0.000 0.462 322 G N 0.474 109.281 108.800 0.011 0.000 2.359 322 G HA2 0.164 4.125 3.960 0.000 0.000 0.314 322 G HA3 0.164 4.125 3.960 0.000 0.000 0.314 322 G C -0.038 174.985 174.900 0.204 0.000 1.364 322 G CA -0.082 44.915 45.100 -0.171 0.000 0.978 322 G HN 1.115 nan 8.290 nan 0.000 0.615 323 T N -1.591 113.108 114.554 0.241 0.000 2.962 323 T HA 0.196 4.546 4.350 0.000 0.000 0.270 323 T C 2.588 177.378 174.700 0.150 0.000 1.088 323 T CA 2.056 64.284 62.100 0.214 0.000 1.127 323 T CB -0.251 68.724 68.868 0.179 0.000 0.883 323 T HN 1.895 nan 8.240 nan 0.000 0.493 324 A N 1.361 124.262 122.820 0.136 0.000 1.986 324 A HA -0.053 4.267 4.320 0.000 0.000 0.220 324 A C 2.226 179.877 177.584 0.111 0.000 1.171 324 A CA 1.913 54.045 52.037 0.158 0.000 0.640 324 A CB -0.734 18.455 19.000 0.315 0.000 0.811 324 A HN 0.475 nan 8.150 nan 0.000 0.451 325 M N -1.203 118.470 119.600 0.121 0.000 2.394 325 M HA 0.236 4.716 4.480 0.000 0.000 0.266 325 M C 2.272 178.702 176.300 0.216 0.000 1.098 325 M CA 1.133 56.517 55.300 0.140 0.000 1.149 325 M CB -0.492 32.200 32.600 0.153 0.000 1.369 325 M HN 0.389 nan 8.290 nan 0.000 0.450 326 A N -0.960 121.986 122.820 0.209 0.000 1.898 326 A HA -0.073 4.247 4.320 0.000 0.000 0.214 326 A C 2.186 179.906 177.584 0.227 0.000 1.183 326 A CA 1.892 54.070 52.037 0.234 0.000 0.622 326 A CB -1.156 17.925 19.000 0.135 0.000 0.824 326 A HN 0.401 nan 8.150 nan 0.000 0.444 327 T N 1.230 115.875 114.554 0.152 0.000 2.594 327 T HA -0.153 4.197 4.350 0.000 0.000 0.266 327 T C -0.318 174.435 174.700 0.088 0.000 1.070 327 T CA 2.216 64.386 62.100 0.117 0.000 1.166 327 T CB -1.321 67.608 68.868 0.102 0.000 0.862 327 T HN 0.495 nan 8.240 nan 0.000 0.436 328 P HA -0.070 nan 4.420 nan 0.000 0.228 328 P C 0.672 177.904 177.300 -0.113 0.000 1.151 328 P CA 1.327 64.396 63.100 -0.052 0.000 0.770 328 P CB -0.172 31.458 31.700 -0.117 0.000 0.786 329 H N -0.640 118.431 119.070 0.001 0.000 2.363 329 H HA -0.041 4.515 4.556 0.000 0.000 0.301 329 H C 2.035 177.376 175.328 0.022 0.000 1.074 329 H CA 1.176 57.221 56.048 -0.005 0.000 1.354 329 H CB -0.757 28.985 29.762 -0.032 0.000 1.397 329 H HN -0.139 nan 8.280 nan 0.000 0.516 330 V N -0.003 120.008 119.914 0.162 0.000 2.343 330 V HA -0.247 3.873 4.120 0.000 0.000 0.247 330 V C 2.227 178.371 176.094 0.084 0.000 1.051 330 V CA 1.939 64.311 62.300 0.119 0.000 1.036 330 V CB -0.517 31.382 31.823 0.126 0.000 0.654 330 V HN 0.396 nan 8.190 nan 0.000 0.451 331 S N 0.986 116.725 115.700 0.065 0.000 2.359 331 S HA -0.151 4.319 4.470 0.000 0.000 0.224 331 S C 2.150 176.768 174.600 0.029 0.000 1.035 331 S CA 1.483 59.707 58.200 0.042 0.000 1.018 331 S CB -0.879 62.338 63.200 0.028 0.000 0.876 331 S HN 0.684 nan 8.310 nan 0.000 0.448 332 G N 0.989 109.801 108.800 0.019 0.000 2.450 332 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 332 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 332 G C 1.416 176.352 174.900 0.059 0.000 1.130 332 G CA 0.993 46.109 45.100 0.027 0.000 0.760 332 G HN 0.431 nan 8.290 nan 0.000 0.557 333 V N 0.320 120.275 119.914 0.067 0.000 2.407 333 V HA -0.105 4.015 4.120 0.000 0.000 0.245 333 V C 2.930 179.058 176.094 0.055 0.000 1.041 333 V CA 1.408 63.751 62.300 0.071 0.000 1.040 333 V CB 0.346 32.214 31.823 0.075 0.000 0.671 333 V HN 0.326 nan 8.190 nan 0.000 0.455 334 V N 0.589 120.531 119.914 0.047 0.000 2.407 334 V HA -0.200 3.920 4.120 0.000 0.000 0.248 334 V C 2.419 178.531 176.094 0.031 0.000 1.055 334 V CA 2.403 64.723 62.300 0.033 0.000 1.049 334 V CB -0.640 31.201 31.823 0.030 0.000 0.662 334 V HN 0.425 nan 8.190 nan 0.000 0.455 335 A N 0.262 123.100 122.820 0.029 0.000 1.877 335 A HA -0.061 4.259 4.320 0.000 0.000 0.216 335 A C 2.229 179.839 177.584 0.043 0.000 1.186 335 A CA 2.076 54.125 52.037 0.020 0.000 0.620 335 A CB -0.703 18.299 19.000 0.004 0.000 0.822 335 A HN 0.610 nan 8.150 nan 0.000 0.443 336 L N -0.588 120.674 121.223 0.064 0.000 2.042 336 L HA -0.210 4.130 4.340 0.000 0.000 0.210 336 L C 2.516 179.438 176.870 0.087 0.000 1.076 336 L CA 1.330 56.225 54.840 0.090 0.000 0.749 336 L CB -0.568 41.562 42.059 0.119 0.000 0.893 336 L HN 0.407 nan 8.230 nan 0.000 0.432 337 I N -0.941 119.671 120.570 0.070 0.000 2.133 337 I HA -0.276 3.894 4.170 0.000 0.000 0.238 337 I C 2.754 178.933 176.117 0.103 0.000 1.074 337 I CA 1.052 62.395 61.300 0.071 0.000 1.342 337 I CB -0.417 37.598 38.000 0.025 0.000 1.053 337 I HN 0.308 nan 8.210 nan 0.000 0.404 338 Q N 0.742 120.587 119.800 0.074 0.000 2.112 338 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 338 Q C 2.406 178.507 176.000 0.169 0.000 0.987 338 Q CA 2.107 57.974 55.803 0.107 0.000 0.858 338 Q CB -0.626 28.143 28.738 0.052 0.000 0.905 338 Q HN 0.611 nan 8.270 nan 0.000 0.420 339 A N 0.848 123.736 122.820 0.112 0.000 1.898 339 A HA -0.026 4.294 4.320 0.000 0.000 0.216 339 A C 2.321 179.994 177.584 0.148 0.000 1.181 339 A CA 1.881 53.984 52.037 0.110 0.000 0.620 339 A CB -0.624 18.412 19.000 0.060 0.000 0.819 339 A HN 0.372 nan 8.150 nan 0.000 0.442 340 A N -1.964 120.937 122.820 0.136 0.000 1.929 340 A HA -0.031 4.289 4.320 0.000 0.000 0.216 340 A C 2.113 179.761 177.584 0.107 0.000 1.176 340 A CA 1.479 53.578 52.037 0.103 0.000 0.628 340 A CB -0.711 18.345 19.000 0.093 0.000 0.816 340 A HN 0.625 nan 8.150 nan 0.000 0.444 341 Y N -1.503 118.833 120.300 0.060 0.000 2.200 341 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 341 Y C 2.210 178.174 175.900 0.107 0.000 1.137 341 Y CA 2.018 60.177 58.100 0.098 0.000 1.163 341 Y CB -0.487 38.075 38.460 0.171 0.000 0.988 341 Y HN 0.442 nan 8.280 nan 0.000 0.518 342 Y N 0.808 121.204 120.300 0.159 0.000 2.242 342 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 342 Y C 2.677 178.548 175.900 -0.048 0.000 1.137 342 Y CA 2.061 60.197 58.100 0.061 0.000 1.181 342 Y CB -0.420 38.089 38.460 0.082 0.000 0.989 342 Y HN 0.297 nan 8.280 nan 0.000 0.527 343 Q N 0.260 120.121 119.800 0.101 0.000 2.291 343 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 343 Q C 2.071 177.968 176.000 -0.172 0.000 0.970 343 Q CA 1.568 57.378 55.803 0.011 0.000 0.876 343 Q CB -0.039 28.712 28.738 0.021 0.000 0.935 343 Q HN 0.470 nan 8.270 nan 0.000 0.455 344 K N -1.129 119.058 120.400 -0.355 0.000 2.168 344 K HA -0.031 4.289 4.320 0.000 0.000 0.201 344 K C 0.703 176.891 176.600 -0.686 0.000 1.049 344 K CA 0.703 56.602 56.287 -0.648 0.000 0.974 344 K CB 0.251 32.089 32.500 -1.105 0.000 0.792 344 K HN 0.262 nan 8.250 nan 0.000 0.463 345 Y N -1.149 118.936 120.300 -0.359 0.000 2.453 345 Y HA 0.247 4.797 4.550 0.000 0.000 0.247 345 Y C 0.958 176.608 175.900 -0.416 0.000 1.124 345 Y CA -0.105 57.757 58.100 -0.397 0.000 1.243 345 Y CB 1.690 39.796 38.460 -0.590 0.000 1.213 345 Y HN 0.286 nan 8.280 nan 0.000 0.523 346 G N 1.892 110.384 108.800 -0.513 0.000 2.179 346 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 346 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 346 G C -0.006 174.421 174.900 -0.789 0.000 1.010 346 G CA 0.945 45.484 45.100 -0.935 0.000 0.736 346 G HN 0.493 nan 8.290 nan 0.000 0.513 347 K N -1.003 119.169 120.400 -0.379 0.000 2.499 347 K HA 0.835 5.155 4.320 0.000 0.000 0.277 347 K C 0.060 176.930 176.600 0.451 0.000 1.025 347 K CA -1.097 55.255 56.287 0.108 0.000 0.900 347 K CB 1.839 34.411 32.500 0.121 0.000 1.494 347 K HN 0.649 nan 8.250 nan 0.000 0.442 348 I N -1.469 119.371 120.570 0.449 0.000 2.910 348 I HA 0.482 4.652 4.170 0.000 0.000 0.310 348 I C -0.838 175.386 176.117 0.178 0.000 1.043 348 I CA -1.463 60.071 61.300 0.390 0.000 1.053 348 I CB 1.427 39.556 38.000 0.215 0.000 1.242 348 I HN 0.489 nan 8.210 nan 0.000 0.452 349 L N 2.709 123.868 121.223 -0.107 0.000 2.439 349 L HA 0.475 4.815 4.340 0.000 0.000 0.261 349 L C -2.091 174.706 176.870 -0.123 0.000 1.153 349 L CA -1.603 53.068 54.840 -0.282 0.000 0.808 349 L CB 0.845 42.618 42.059 -0.476 0.000 1.126 349 L HN 0.459 nan 8.230 nan 0.000 0.460 350 P HA 0.079 nan 4.420 nan 0.000 0.274 350 P C -0.901 176.342 177.300 -0.095 0.000 1.246 350 P CA -0.407 62.634 63.100 -0.099 0.000 0.795 350 P CB 0.535 32.183 31.700 -0.087 0.000 1.006 351 V N 1.724 121.581 119.914 -0.095 0.000 2.508 351 V HA 0.282 4.403 4.120 0.000 0.000 0.281 351 V C 1.511 177.648 176.094 0.072 0.000 1.041 351 V CA 0.158 62.455 62.300 -0.006 0.000 1.016 351 V CB -0.048 31.777 31.823 0.004 0.000 0.984 351 V HN 0.787 nan 8.190 nan 0.000 0.478 352 G N 4.628 113.455 108.800 0.045 0.000 2.597 352 G HA2 0.303 4.263 3.960 0.000 0.000 0.283 352 G HA3 0.303 4.263 3.960 0.000 0.000 0.283 352 G C 0.364 175.385 174.900 0.201 0.000 1.319 352 G CA 0.462 45.599 45.100 0.060 0.000 1.054 352 G HN 0.885 nan 8.290 nan 0.000 0.583 353 T N -3.617 111.033 114.554 0.162 0.000 2.938 353 T HA 0.437 4.787 4.350 0.000 0.000 0.285 353 T C 0.970 175.837 174.700 0.279 0.000 1.028 353 T CA -0.347 61.875 62.100 0.203 0.000 1.005 353 T CB 1.364 70.331 68.868 0.165 0.000 1.157 353 T HN 0.353 nan 8.240 nan 0.000 0.550 354 F N 1.377 121.425 119.950 0.163 0.000 2.075 354 F HA -0.064 4.463 4.527 0.000 0.000 0.297 354 F C 1.854 177.774 175.800 0.200 0.000 1.113 354 F CA 1.920 60.046 58.000 0.210 0.000 1.218 354 F CB -0.775 38.269 39.000 0.072 0.000 0.984 354 F HN 0.582 nan 8.300 nan 0.000 0.472 355 D N 0.485 120.923 120.400 0.063 0.000 2.218 355 D HA -0.240 4.400 4.640 0.000 0.000 0.194 355 D C 0.611 176.916 176.300 0.008 0.000 1.007 355 D CA 1.435 55.433 54.000 -0.002 0.000 0.879 355 D CB -0.980 39.861 40.800 0.067 0.000 0.918 355 D HN 0.319 nan 8.370 nan 0.000 0.449 356 D N -0.054 120.393 120.400 0.078 0.000 2.520 356 D HA -0.040 4.600 4.640 0.000 0.000 0.243 356 D C 1.174 177.487 176.300 0.020 0.000 1.160 356 D CA 0.236 54.261 54.000 0.041 0.000 0.877 356 D CB 0.328 41.112 40.800 -0.026 0.000 1.150 356 D HN 0.301 nan 8.370 nan 0.000 0.494 357 I N 0.081 120.638 120.570 -0.021 0.000 3.833 357 I HA 0.153 4.323 4.170 0.000 0.000 0.328 357 I C 0.189 176.283 176.117 -0.039 0.000 1.554 357 I CA -0.658 60.620 61.300 -0.037 0.000 1.116 357 I CB 0.268 38.267 38.000 -0.002 0.000 1.182 357 I HN -0.009 nan 8.210 nan 0.000 0.459 358 S N 0.842 116.512 115.700 -0.051 0.000 2.707 358 S HA 0.461 4.931 4.470 0.000 0.000 0.276 358 S C 0.381 174.939 174.600 -0.069 0.000 1.179 358 S CA -0.762 57.409 58.200 -0.049 0.000 0.992 358 S CB 1.549 64.723 63.200 -0.042 0.000 1.030 358 S HN 0.270 nan 8.310 nan 0.000 0.554 359 K N 0.359 120.727 120.400 -0.052 0.000 2.493 359 K HA 0.304 4.624 4.320 0.000 0.000 0.207 359 K C 0.246 176.806 176.600 -0.068 0.000 1.033 359 K CA -0.166 56.087 56.287 -0.057 0.000 1.161 359 K CB -0.081 32.403 32.500 -0.026 0.000 0.873 359 K HN 0.312 nan 8.250 nan 0.000 0.491 360 N N 0.346 119.000 118.700 -0.076 0.000 2.336 360 N HA 0.019 4.759 4.740 0.000 0.000 0.189 360 N C -0.364 175.073 175.510 -0.121 0.000 1.113 360 N CA 0.536 53.538 53.050 -0.079 0.000 0.858 360 N CB 0.886 39.340 38.487 -0.055 0.000 0.970 360 N HN 0.015 nan 8.380 nan 0.000 0.471 361 T N -1.183 113.286 114.554 -0.142 0.000 2.889 361 T HA 0.263 4.613 4.350 0.000 0.000 0.315 361 T C 1.186 175.781 174.700 -0.174 0.000 1.291 361 T CA -0.566 61.447 62.100 -0.145 0.000 1.028 361 T CB 1.901 70.707 68.868 -0.104 0.000 1.235 361 T HN -0.364 nan 8.240 nan 0.000 0.491 362 V N 2.936 122.756 119.914 -0.156 0.000 2.307 362 V HA -0.107 4.013 4.120 0.000 0.000 0.245 362 V C 2.554 178.529 176.094 -0.198 0.000 1.045 362 V CA 1.673 63.887 62.300 -0.144 0.000 1.024 362 V CB -0.512 31.259 31.823 -0.086 0.000 0.651 362 V HN 0.716 nan 8.190 nan 0.000 0.449 363 R N 0.356 120.726 120.500 -0.216 0.000 2.091 363 R HA -0.107 4.233 4.340 0.000 0.000 0.238 363 R C 2.494 178.228 176.300 -0.944 0.000 1.136 363 R CA 1.524 57.342 56.100 -0.470 0.000 0.959 363 R CB -0.964 29.194 30.300 -0.236 0.000 0.856 363 R HN 0.593 nan 8.270 nan 0.000 0.437 364 G N 1.398 109.889 108.800 -0.516 0.000 2.514 364 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 364 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 364 G C 1.450 176.155 174.900 -0.325 0.000 1.198 364 G CA 0.925 45.794 45.100 -0.385 0.000 0.780 364 G HN 0.172 nan 8.290 nan 0.000 0.565 365 I N 0.446 120.873 120.570 -0.238 0.000 2.151 365 I HA -0.202 3.968 4.170 0.000 0.000 0.243 365 I C 2.833 178.861 176.117 -0.148 0.000 1.080 365 I CA 0.886 62.095 61.300 -0.152 0.000 1.339 365 I CB -0.298 37.635 38.000 -0.113 0.000 1.039 365 I HN 0.169 nan 8.210 nan 0.000 0.409 366 L N -0.298 120.803 121.223 -0.203 0.000 1.989 366 L HA -0.271 4.069 4.340 0.000 0.000 0.211 366 L C 2.780 179.639 176.870 -0.018 0.000 1.071 366 L CA 1.371 56.156 54.840 -0.092 0.000 0.749 366 L CB -1.236 40.788 42.059 -0.058 0.000 0.890 366 L HN 0.320 nan 8.230 nan 0.000 0.431 367 H N 0.420 119.336 119.070 -0.256 0.000 2.255 367 H HA -0.242 4.314 4.556 0.000 0.000 0.290 367 H C 2.177 177.354 175.328 -0.252 0.000 1.087 367 H CA 2.233 57.967 56.048 -0.524 0.000 1.213 367 H CB -1.076 27.963 29.762 -1.205 0.000 1.349 367 H HN 0.541 nan 8.280 nan 0.000 0.487 368 I N -0.159 120.370 120.570 -0.067 0.000 2.928 368 I HA -0.049 4.121 4.170 0.000 0.000 0.266 368 I C 1.976 178.095 176.117 0.004 0.000 1.234 368 I CA 1.670 62.958 61.300 -0.020 0.000 1.483 368 I CB -0.281 37.701 38.000 -0.030 0.000 1.097 368 I HN 0.238 nan 8.210 nan 0.000 0.455 369 T N -1.170 113.383 114.554 -0.002 0.000 3.060 369 T HA 0.475 4.825 4.350 0.000 0.000 0.249 369 T C 1.083 175.802 174.700 0.033 0.000 1.079 369 T CA 0.148 62.255 62.100 0.012 0.000 1.013 369 T CB -0.392 68.478 68.868 0.003 0.000 0.975 369 T HN 0.393 nan 8.240 nan 0.000 0.518 370 A N 2.337 125.192 122.820 0.058 0.000 2.567 370 A HA 0.165 4.485 4.320 0.000 0.000 0.240 370 A C 0.477 178.096 177.584 0.057 0.000 1.053 370 A CA -0.202 51.885 52.037 0.083 0.000 0.755 370 A CB -0.324 18.766 19.000 0.150 0.000 0.978 370 A HN 0.451 nan 8.150 nan 0.000 0.507 371 D N 1.721 122.143 120.400 0.037 0.000 2.426 371 D HA 0.005 4.645 4.640 0.000 0.000 0.261 371 D C -0.527 175.761 176.300 -0.021 0.000 1.245 371 D CA 0.411 54.415 54.000 0.005 0.000 0.917 371 D CB 0.305 41.103 40.800 -0.002 0.000 1.123 371 D HN 0.487 nan 8.370 nan 0.000 0.508 372 D N 4.420 124.800 120.400 -0.033 0.000 2.365 372 D HA 0.236 4.876 4.640 0.000 0.000 0.237 372 D C -0.347 175.846 176.300 -0.178 0.000 1.190 372 D CA -0.236 53.726 54.000 -0.063 0.000 0.867 372 D CB 0.176 40.970 40.800 -0.010 0.000 1.050 372 D HN 0.344 nan 8.370 nan 0.000 0.491 373 L N 2.458 123.459 121.223 -0.372 0.000 2.286 373 L HA 0.801 5.141 4.340 0.000 0.000 0.265 373 L C 1.282 177.765 176.870 -0.645 0.000 1.012 373 L CA -0.814 53.664 54.840 -0.603 0.000 0.818 373 L CB 1.487 42.909 42.059 -1.062 0.000 1.337 373 L HN 0.610 nan 8.230 nan 0.000 0.438 374 G N 0.622 109.129 108.800 -0.489 0.000 2.645 374 G HA2 -0.171 3.789 3.960 0.000 0.000 0.239 374 G HA3 -0.171 3.789 3.960 0.000 0.000 0.239 374 G C -2.728 172.115 174.900 -0.095 0.000 1.331 374 G CA -1.022 43.977 45.100 -0.169 0.000 0.890 374 G HN 0.446 nan 8.290 nan 0.000 0.572 375 P HA 0.274 nan 4.420 nan 0.000 0.263 375 P C 0.668 177.950 177.300 -0.029 0.000 1.175 375 P CA 0.536 63.621 63.100 -0.024 0.000 0.761 375 P CB 0.153 31.846 31.700 -0.011 0.000 0.794 376 T N 2.813 117.359 114.554 -0.015 0.000 2.933 376 T HA 0.337 4.687 4.350 0.000 0.000 0.306 376 T C 0.848 175.564 174.700 0.026 0.000 1.045 376 T CA 1.464 63.562 62.100 -0.003 0.000 1.143 376 T CB -0.379 68.490 68.868 0.002 0.000 1.003 376 T HN 0.865 nan 8.240 nan 0.000 0.540 377 G N 2.708 111.532 108.800 0.042 0.000 2.752 377 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 377 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 377 G C -0.296 174.660 174.900 0.094 0.000 1.367 377 G CA -0.264 44.893 45.100 0.095 0.000 0.879 377 G HN 0.986 nan 8.290 nan 0.000 0.563 378 W N 1.988 123.201 121.300 -0.144 0.000 2.484 378 W HA 0.388 5.048 4.660 0.000 0.000 0.337 378 W C 0.789 177.219 176.519 -0.147 0.000 1.214 378 W CA 1.353 58.505 57.345 -0.323 0.000 1.296 378 W CB 0.049 29.108 29.460 -0.667 0.000 1.174 378 W HN 0.886 nan 8.180 nan 0.000 0.564 379 D N 2.715 122.730 120.400 -0.643 0.000 2.645 379 D HA 0.525 5.165 4.640 0.000 0.000 0.228 379 D C 0.302 175.850 176.300 -1.254 0.000 1.148 379 D CA -0.395 53.199 54.000 -0.677 0.000 0.860 379 D CB 1.387 42.044 40.800 -0.239 0.000 1.548 379 D HN 0.333 nan 8.370 nan 0.000 0.460 380 A N 0.796 123.085 122.820 -0.886 0.000 2.178 380 A HA -0.142 4.178 4.320 0.000 0.000 0.218 380 A C 1.109 178.421 177.584 -0.453 0.000 1.157 380 A CA 1.374 53.006 52.037 -0.675 0.000 0.689 380 A CB -0.513 18.321 19.000 -0.277 0.000 0.787 380 A HN 0.612 nan 8.150 nan 0.000 0.465 381 D N -1.381 118.777 120.400 -0.404 0.000 2.355 381 D HA -0.004 4.636 4.640 0.000 0.000 0.233 381 D C 1.292 177.296 176.300 -0.493 0.000 0.997 381 D CA 1.126 54.865 54.000 -0.434 0.000 0.920 381 D CB -0.555 39.936 40.800 -0.514 0.000 1.063 381 D HN 0.561 nan 8.370 nan 0.000 0.465 382 Y N 1.380 121.511 120.300 -0.281 0.000 2.583 382 Y HA 0.151 4.701 4.550 0.000 0.000 0.293 382 Y C 1.983 177.743 175.900 -0.233 0.000 1.157 382 Y CA 0.434 58.407 58.100 -0.211 0.000 1.315 382 Y CB -0.334 38.028 38.460 -0.163 0.000 1.021 382 Y HN 0.048 nan 8.280 nan 0.000 0.536 383 G N 0.559 109.139 108.800 -0.367 0.000 2.651 383 G HA2 -0.435 3.525 3.960 0.000 0.000 0.315 383 G HA3 -0.435 3.525 3.960 0.000 0.000 0.315 383 G C 0.763 175.415 174.900 -0.413 0.000 1.258 383 G CA 1.010 45.788 45.100 -0.537 0.000 1.002 383 G HN 0.410 nan 8.290 nan 0.000 0.551 384 Y N 2.347 122.717 120.300 0.116 0.000 2.516 384 Y HA 0.367 4.917 4.550 0.000 0.000 0.291 384 Y C 1.969 177.913 175.900 0.073 0.000 1.131 384 Y CA 1.933 60.129 58.100 0.159 0.000 1.281 384 Y CB 0.105 38.645 38.460 0.133 0.000 1.013 384 Y HN 1.449 nan 8.280 nan 0.000 0.554 385 G N -0.795 108.126 108.800 0.202 0.000 2.343 385 G HA2 -0.016 3.944 3.960 0.000 0.000 0.465 385 G HA3 -0.016 3.944 3.960 0.000 0.000 0.465 385 G C -1.733 173.265 174.900 0.163 0.000 1.282 385 G CA -0.921 44.264 45.100 0.142 0.000 0.996 385 G HN -0.156 nan 8.290 nan 0.000 0.521 386 V N 1.234 121.218 119.914 0.116 0.000 2.461 386 V HA 0.484 4.604 4.120 0.000 0.000 0.275 386 V C 1.429 177.575 176.094 0.088 0.000 1.047 386 V CA 0.028 62.394 62.300 0.111 0.000 0.955 386 V CB 0.951 32.831 31.823 0.095 0.000 0.988 386 V HN 1.627 nan 8.190 nan 0.000 0.471 387 V N 3.962 123.931 119.914 0.092 0.000 2.788 387 V HA 0.366 4.486 4.120 0.000 0.000 0.307 387 V C 0.145 176.269 176.094 0.051 0.000 1.069 387 V CA -0.248 62.100 62.300 0.079 0.000 1.173 387 V CB -0.020 31.857 31.823 0.090 0.000 0.925 387 V HN 0.890 nan 8.190 nan 0.000 0.492 388 R N 3.245 123.770 120.500 0.041 0.000 2.473 388 R HA 0.672 5.012 4.340 0.000 0.000 0.303 388 R C 0.842 177.152 176.300 0.017 0.000 1.002 388 R CA 0.231 56.344 56.100 0.022 0.000 0.884 388 R CB 1.655 31.965 30.300 0.016 0.000 1.173 388 R HN 0.955 nan 8.270 nan 0.000 0.464 389 A N 2.572 125.399 122.820 0.012 0.000 1.855 389 A HA -0.121 4.199 4.320 0.000 0.000 0.215 389 A C 2.059 179.642 177.584 -0.002 0.000 1.191 389 A CA 1.851 53.895 52.037 0.013 0.000 0.613 389 A CB -0.555 18.456 19.000 0.019 0.000 0.829 389 A HN 0.746 nan 8.150 nan 0.000 0.442 390 A N -0.616 122.187 122.820 -0.028 0.000 1.940 390 A HA -0.106 4.214 4.320 0.000 0.000 0.219 390 A C 2.211 179.789 177.584 -0.009 0.000 1.176 390 A CA 1.612 53.629 52.037 -0.032 0.000 0.631 390 A CB -0.556 18.410 19.000 -0.057 0.000 0.814 390 A HN 0.521 nan 8.150 nan 0.000 0.446 391 L N -1.253 119.967 121.223 -0.004 0.000 2.179 391 L HA -0.077 4.263 4.340 0.000 0.000 0.208 391 L C 2.895 179.771 176.870 0.010 0.000 1.096 391 L CA 1.050 55.892 54.840 0.004 0.000 0.779 391 L CB -0.391 41.670 42.059 0.004 0.000 0.922 391 L HN 0.448 nan 8.230 nan 0.000 0.443 392 A N -0.672 122.156 122.820 0.012 0.000 1.898 392 A HA -0.148 4.172 4.320 0.000 0.000 0.216 392 A C 2.163 179.763 177.584 0.026 0.000 1.181 392 A CA 1.627 53.671 52.037 0.012 0.000 0.620 392 A CB -0.718 18.289 19.000 0.012 0.000 0.819 392 A HN 0.256 nan 8.150 nan 0.000 0.442 393 V N -0.127 119.809 119.914 0.036 0.000 2.343 393 V HA -0.253 3.867 4.120 0.000 0.000 0.247 393 V C 2.751 178.880 176.094 0.059 0.000 1.051 393 V CA 2.052 64.385 62.300 0.055 0.000 1.036 393 V CB -0.767 31.087 31.823 0.052 0.000 0.654 393 V HN 0.485 nan 8.190 nan 0.000 0.451 394 Q N 0.269 120.093 119.800 0.039 0.000 2.061 394 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 394 Q C 2.418 178.450 176.000 0.053 0.000 0.984 394 Q CA 2.265 58.092 55.803 0.040 0.000 0.846 394 Q CB -1.050 27.702 28.738 0.024 0.000 0.902 394 Q HN 0.642 nan 8.270 nan 0.000 0.421 395 A N 0.472 123.317 122.820 0.043 0.000 1.933 395 A HA -0.092 4.228 4.320 0.000 0.000 0.218 395 A C 2.266 179.896 177.584 0.076 0.000 1.175 395 A CA 2.016 54.079 52.037 0.042 0.000 0.628 395 A CB -0.772 18.236 19.000 0.013 0.000 0.814 395 A HN 0.370 nan 8.150 nan 0.000 0.444 396 A N -0.477 122.401 122.820 0.096 0.000 1.933 396 A HA 0.035 4.356 4.320 0.000 0.000 0.218 396 A C 1.861 179.651 177.584 0.344 0.000 1.175 396 A CA 1.440 53.587 52.037 0.185 0.000 0.628 396 A CB -0.435 18.669 19.000 0.172 0.000 0.814 396 A HN 0.480 nan 8.150 nan 0.000 0.444 397 L N -0.930 120.429 121.223 0.227 0.000 2.628 397 L HA 0.267 4.607 4.340 0.000 0.000 0.229 397 L C 1.231 178.206 176.870 0.175 0.000 1.137 397 L CA -0.134 54.830 54.840 0.208 0.000 0.909 397 L CB -0.072 42.034 42.059 0.078 0.000 1.137 397 L HN 0.383 nan 8.230 nan 0.000 0.470 398 G N 0.000 108.888 108.800 0.147 0.000 5.446 398 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 398 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 398 G CA 0.000 45.157 45.100 0.095 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925