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 1wd3_1_A DATA FIRST_RESID 18 DATA SEQUENCE MGPcDIYEAG DTPcVAAHST TRALYSSFSG ALYQLQRGSD DTTTTISPLT DATA SEQUENCE AGGIADASAQ DTFcANTTcL ITIIYDQSGN GNHLTQAPPG GFDGPDTDGY DATA SEQUENCE DNLASAIGAP VTLNGQKAYG VFMSPGTGYR NNEATGTATG DEAEGMYAVL DATA SEQUENCE DGTHYNDACC FDYGNAETSS TDTGAGHMEA IYLGNSTTWG YGAGDGPWIM DATA SEQUENCE VDMENNLFSG ADEGYNSGDP SISYRFVTAA VKGGADKWAI RGANAASGSL DATA SEQUENCE STYYSGARPD YSGYNPMSKE GAIILGIGGD NSNGAQGTFY EGVMTSGYPS DATA SEQUENCE DDTENSVQEN IVAAKYVVGS LVSGPSFTSG EVVSLRVTTP GYTTRYIAHT DATA SEQUENCE DTTVNTQVVD DDSSTTLKEE ASWTVVTGLA NSQcFSFESV DTPGSYIRHY DATA SEQUENCE NFELLLNAND GTKQFHEDAT FcPQAALNGE GTSLRSWSYP TRYFRHYENV DATA SEQUENCE LYAASNGGVQ TFDSKTSFNN DVSFEIETAF AS 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.299 176.300 -0.001 0.000 1.140 18 M CA 0.000 55.307 55.300 0.012 0.000 0.988 18 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 19 G N 0.607 109.410 108.800 0.005 0.000 2.552 19 G HA2 0.680 4.643 3.960 0.006 0.000 0.318 19 G HA3 0.680 4.643 3.960 0.006 0.000 0.318 19 G C -2.634 172.226 174.900 -0.066 0.000 1.240 19 G CA -1.434 43.655 45.100 -0.017 0.000 1.002 19 G HN 0.379 nan 8.290 nan 0.000 0.493 20 P HA -0.116 nan 4.420 nan 0.000 0.216 20 P C 1.867 179.157 177.300 -0.016 0.000 1.157 20 P CA 1.362 64.426 63.100 -0.059 0.000 0.880 20 P CB 0.161 31.921 31.700 0.099 0.000 0.791 21 c N -1.104 117.412 118.600 -0.140 0.000 2.446 21 c HA -0.060 4.514 4.570 0.006 0.000 0.279 21 c C 2.246 176.279 174.090 -0.096 0.000 1.366 21 c CA 0.708 56.904 56.329 -0.223 0.000 1.763 21 c CB -1.659 40.227 42.510 -1.042 0.000 1.929 21 c HN 0.324 nan 8.230 nan 0.000 0.509 22 D N 0.944 121.297 120.400 -0.079 0.000 2.149 22 D HA -0.030 4.613 4.640 0.006 0.000 0.201 22 D C 1.938 178.250 176.300 0.020 0.000 0.972 22 D CA 1.072 55.099 54.000 0.044 0.000 0.835 22 D CB -0.188 40.647 40.800 0.058 0.000 0.966 22 D HN 0.477 nan 8.370 nan 0.000 0.476 23 I N 0.146 120.689 120.570 -0.046 0.000 2.252 23 I HA -0.276 3.897 4.170 0.006 0.000 0.245 23 I C 2.209 178.277 176.117 -0.083 0.000 1.102 23 I CA 0.898 62.134 61.300 -0.107 0.000 1.385 23 I CB -0.251 37.614 38.000 -0.226 0.000 1.064 23 I HN -0.059 nan 8.210 nan 0.000 0.414 24 Y N 0.939 121.224 120.300 -0.027 0.000 2.181 24 Y HA -0.242 4.312 4.550 0.007 0.000 0.288 24 Y C 2.682 178.592 175.900 0.016 0.000 1.146 24 Y CA 1.406 59.504 58.100 -0.004 0.000 1.164 24 Y CB -0.405 38.058 38.460 0.006 0.000 0.982 24 Y HN 0.161 nan 8.280 nan 0.000 0.515 25 E N 0.493 120.805 120.200 0.187 0.000 2.077 25 E HA -0.200 4.153 4.350 0.006 0.000 0.193 25 E C 2.267 178.925 176.600 0.097 0.000 0.989 25 E CA 1.248 57.731 56.400 0.139 0.000 0.800 25 E CB -0.242 29.545 29.700 0.146 0.000 0.746 25 E HN 0.379 nan 8.360 nan 0.000 0.452 26 A N 0.230 123.091 122.820 0.069 0.000 2.067 26 A HA -0.011 4.312 4.320 0.006 0.000 0.219 26 A C 2.186 179.792 177.584 0.037 0.000 1.158 26 A CA 1.413 53.475 52.037 0.042 0.000 0.661 26 A CB -0.558 18.452 19.000 0.017 0.000 0.801 26 A HN 0.330 nan 8.150 nan 0.000 0.452 27 G N -1.303 107.527 108.800 0.050 0.000 3.141 27 G HA2 0.309 4.272 3.960 0.006 0.000 0.218 27 G HA3 0.309 4.272 3.960 0.006 0.000 0.218 27 G C -0.014 174.934 174.900 0.080 0.000 1.170 27 G CA 0.603 45.735 45.100 0.052 0.000 0.769 27 G HN 0.375 nan 8.290 nan 0.000 0.546 28 D N 0.055 120.505 120.400 0.084 0.000 2.981 28 D HA -0.149 4.495 4.640 0.006 0.000 0.223 28 D C 0.675 177.031 176.300 0.093 0.000 1.151 28 D CA 1.667 55.715 54.000 0.080 0.000 0.827 28 D CB -1.956 38.883 40.800 0.064 0.000 1.101 28 D HN 0.647 nan 8.370 nan 0.000 0.426 29 T N -3.135 111.492 114.554 0.122 0.000 3.428 29 T HA 0.484 4.837 4.350 0.006 0.000 0.301 29 T C -2.917 171.839 174.700 0.094 0.000 1.323 29 T CA -1.493 60.669 62.100 0.104 0.000 1.647 29 T CB 2.146 71.087 68.868 0.122 0.000 0.871 29 T HN -0.246 nan 8.240 nan 0.000 0.627 30 P HA 0.202 nan 4.420 nan 0.000 0.268 30 P C 0.134 177.448 177.300 0.025 0.000 1.208 30 P CA -0.467 62.687 63.100 0.090 0.000 0.777 30 P CB 0.385 32.140 31.700 0.092 0.000 0.875 31 c N 2.149 120.776 118.600 0.044 0.000 2.637 31 c HA 0.122 4.695 4.570 0.006 0.000 0.418 31 c C 1.972 176.084 174.090 0.037 0.000 1.319 31 c CA 0.075 56.397 56.329 -0.011 0.000 1.949 31 c CB -0.508 42.015 42.510 0.021 0.000 2.639 31 c HN 0.519 nan 8.230 nan 0.000 0.594 32 V N 0.410 120.316 119.914 -0.013 0.000 3.556 32 V HA 0.583 4.707 4.120 0.006 0.000 0.287 32 V C 0.476 176.555 176.094 -0.024 0.000 1.422 32 V CA 0.522 62.819 62.300 -0.005 0.000 1.038 32 V CB -0.685 31.128 31.823 -0.017 0.000 0.850 32 V HN 1.022 nan 8.190 nan 0.000 0.437 33 A N 0.128 122.917 122.820 -0.051 0.000 2.491 33 A HA 0.917 5.240 4.320 0.006 0.000 0.293 33 A C -0.708 176.747 177.584 -0.215 0.000 1.047 33 A CA 0.208 52.160 52.037 -0.143 0.000 0.735 33 A CB 1.332 20.295 19.000 -0.062 0.000 1.281 33 A HN 1.541 nan 8.150 nan 0.000 0.398 34 A N 2.512 125.112 122.820 -0.367 0.000 2.385 34 A HA 0.763 5.087 4.320 0.006 0.000 0.290 34 A C -1.140 176.243 177.584 -0.336 0.000 1.094 34 A CA -0.352 51.543 52.037 -0.238 0.000 0.729 34 A CB 0.572 19.550 19.000 -0.037 0.000 1.194 34 A HN 0.990 nan 8.150 nan 0.000 0.442 35 H N 0.573 119.726 119.070 0.139 0.000 2.529 35 H HA 0.801 5.360 4.556 0.005 0.000 0.348 35 H C -0.359 175.095 175.328 0.209 0.000 1.079 35 H CA -0.302 55.851 56.048 0.175 0.000 1.198 35 H CB 2.025 31.891 29.762 0.173 0.000 1.521 35 H HN 0.602 nan 8.280 nan 0.000 0.514 36 S N 0.846 116.728 115.700 0.304 0.000 2.560 36 S HA 0.154 4.627 4.470 0.006 0.000 0.283 36 S C 0.413 175.162 174.600 0.249 0.000 1.141 36 S CA -0.266 58.072 58.200 0.228 0.000 0.902 36 S CB 0.793 64.082 63.200 0.149 0.000 1.104 36 S HN 0.809 nan 8.310 nan 0.000 0.454 37 T N 0.035 114.698 114.554 0.183 0.000 3.060 37 T HA 0.115 4.468 4.350 0.006 0.000 0.249 37 T C 1.550 176.397 174.700 0.245 0.000 1.079 37 T CA 0.959 63.122 62.100 0.104 0.000 1.013 37 T CB -0.232 68.428 68.868 -0.346 0.000 0.975 37 T HN 0.716 nan 8.240 nan 0.000 0.518 38 T N -0.070 114.625 114.554 0.235 0.000 3.033 38 T HA 0.300 4.653 4.350 0.006 0.000 0.248 38 T C 0.749 175.538 174.700 0.149 0.000 1.040 38 T CA -0.317 61.903 62.100 0.199 0.000 1.133 38 T CB -0.029 68.951 68.868 0.188 0.000 0.895 38 T HN 0.731 nan 8.240 nan 0.000 0.465 39 R N -0.126 120.474 120.500 0.166 0.000 2.733 39 R HA 0.759 5.102 4.340 0.006 0.000 0.272 39 R C -1.504 174.906 176.300 0.183 0.000 1.029 39 R CA -0.935 55.251 56.100 0.144 0.000 0.888 39 R CB 0.787 31.123 30.300 0.061 0.000 1.251 39 R HN 0.089 nan 8.270 nan 0.000 0.464 40 A N 1.391 124.339 122.820 0.213 0.000 2.425 40 A HA 0.387 4.710 4.320 0.006 0.000 0.249 40 A C 0.443 178.128 177.584 0.168 0.000 1.084 40 A CA -0.639 51.565 52.037 0.279 0.000 0.781 40 A CB 0.041 19.280 19.000 0.398 0.000 1.019 40 A HN 0.695 nan 8.150 nan 0.000 0.490 41 L N 1.020 122.309 121.223 0.110 0.000 2.640 41 L HA 0.215 4.558 4.340 0.006 0.000 0.230 41 L C -0.784 176.018 176.870 -0.113 0.000 1.123 41 L CA 0.248 55.089 54.840 0.002 0.000 0.900 41 L CB -0.277 41.745 42.059 -0.061 0.000 1.146 41 L HN 0.697 nan 8.230 nan 0.000 0.484 42 Y N -1.126 119.237 120.300 0.105 0.000 2.425 42 Y HA 0.123 4.677 4.550 0.007 0.000 0.344 42 Y C 1.455 177.441 175.900 0.145 0.000 0.969 42 Y CA -0.628 57.548 58.100 0.126 0.000 1.052 42 Y CB 1.899 40.452 38.460 0.154 0.000 1.215 42 Y HN -0.058 nan 8.280 nan 0.000 0.451 43 S N -0.614 115.235 115.700 0.248 0.000 2.419 43 S HA -0.186 4.288 4.470 0.006 0.000 0.233 43 S C 1.468 176.168 174.600 0.167 0.000 1.016 43 S CA 1.502 59.801 58.200 0.165 0.000 0.974 43 S CB -0.415 62.851 63.200 0.110 0.000 0.786 43 S HN 0.658 nan 8.310 nan 0.000 0.492 44 S N -0.356 115.467 115.700 0.205 0.000 2.556 44 S HA 0.324 4.797 4.470 0.006 0.000 0.216 44 S C 0.048 174.731 174.600 0.139 0.000 0.970 44 S CA -0.798 57.483 58.200 0.134 0.000 0.912 44 S CB -0.662 62.595 63.200 0.094 0.000 0.790 44 S HN 0.415 nan 8.310 nan 0.000 0.504 45 F N 4.144 124.151 119.950 0.095 0.000 2.504 45 F HA 0.466 4.996 4.527 0.005 0.000 0.369 45 F C 1.072 176.904 175.800 0.053 0.000 1.082 45 F CA -0.034 58.006 58.000 0.067 0.000 1.216 45 F CB 1.112 40.204 39.000 0.152 0.000 1.108 45 F HN 0.230 nan 8.300 nan 0.000 0.554 46 S N 2.781 118.044 115.700 -0.729 0.000 2.787 46 S HA 0.358 4.831 4.470 0.006 0.000 0.255 46 S C 0.701 174.880 174.600 -0.701 0.000 1.051 46 S CA -0.050 57.846 58.200 -0.506 0.000 1.124 46 S CB -0.454 62.592 63.200 -0.256 0.000 1.104 46 S HN 0.794 nan 8.310 nan 0.000 0.623 47 G N 1.523 109.482 108.800 -1.402 0.000 2.553 47 G HA2 0.579 4.542 3.960 0.006 0.000 0.278 47 G HA3 0.579 4.542 3.960 0.006 0.000 0.278 47 G C 0.186 174.875 174.900 -0.352 0.000 1.349 47 G CA -0.375 44.233 45.100 -0.819 0.000 1.037 47 G HN 0.747 nan 8.290 nan 0.000 0.508 48 A N -0.980 121.763 122.820 -0.129 0.000 2.488 48 A HA 0.417 4.741 4.320 0.006 0.000 0.249 48 A C 1.278 179.080 177.584 0.364 0.000 1.083 48 A CA -0.297 51.742 52.037 0.003 0.000 0.768 48 A CB 0.257 19.118 19.000 -0.231 0.000 1.017 48 A HN 0.563 nan 8.150 nan 0.000 0.496 49 L N 1.344 122.802 121.223 0.392 0.000 2.202 49 L HA 0.153 4.496 4.340 0.006 0.000 0.205 49 L C 0.496 177.746 176.870 0.634 0.000 1.083 49 L CA 0.829 55.986 54.840 0.528 0.000 0.790 49 L CB -0.400 41.961 42.059 0.504 0.000 0.942 49 L HN 0.917 nan 8.230 nan 0.000 0.452 50 Y N -3.367 117.159 120.300 0.376 0.000 2.750 50 Y HA 0.531 5.084 4.550 0.006 0.000 0.335 50 Y C -0.975 175.016 175.900 0.153 0.000 1.252 50 Y CA -1.438 56.744 58.100 0.137 0.000 1.064 50 Y CB 0.882 39.367 38.460 0.041 0.000 1.321 50 Y HN -0.224 nan 8.280 nan 0.000 0.451 51 Q N 1.648 121.514 119.800 0.109 0.000 2.342 51 Q HA 0.719 5.063 4.340 0.006 0.000 0.267 51 Q C -1.966 174.114 176.000 0.133 0.000 1.038 51 Q CA -0.934 54.909 55.803 0.067 0.000 0.832 51 Q CB 2.155 30.910 28.738 0.030 0.000 1.323 51 Q HN 0.847 nan 8.270 nan 0.000 0.448 52 L N 2.143 123.401 121.223 0.058 0.000 2.333 52 L HA 0.561 4.904 4.340 0.006 0.000 0.269 52 L C -0.708 176.263 176.870 0.169 0.000 1.010 52 L CA -0.660 54.267 54.840 0.145 0.000 0.818 52 L CB 2.196 44.352 42.059 0.161 0.000 1.306 52 L HN 0.632 nan 8.230 nan 0.000 0.430 53 Q N 2.644 122.586 119.800 0.237 0.000 2.274 53 Q HA 0.414 4.757 4.340 0.006 0.000 0.268 53 Q C -1.346 174.775 176.000 0.202 0.000 1.015 53 Q CA -0.849 55.093 55.803 0.232 0.000 0.775 53 Q CB 1.998 30.802 28.738 0.110 0.000 1.256 53 Q HN 0.655 nan 8.270 nan 0.000 0.442 54 R N 1.637 122.242 120.500 0.174 0.000 2.536 54 R HA 0.564 4.907 4.340 0.006 0.000 0.279 54 R C 0.556 176.810 176.300 -0.076 0.000 1.001 54 R CA -0.151 55.924 56.100 -0.042 0.000 1.027 54 R CB 0.842 30.930 30.300 -0.355 0.000 1.096 54 R HN 0.683 nan 8.270 nan 0.000 0.502 55 G N 0.510 109.244 108.800 -0.109 0.000 2.572 55 G HA2 -0.223 3.740 3.960 0.006 0.000 0.216 55 G HA3 -0.223 3.740 3.960 0.006 0.000 0.216 55 G C 1.293 176.115 174.900 -0.130 0.000 1.133 55 G CA 0.462 45.478 45.100 -0.138 0.000 0.791 55 G HN 0.763 nan 8.290 nan 0.000 0.538 56 S N 1.625 117.249 115.700 -0.127 0.000 2.356 56 S HA -0.145 4.328 4.470 0.006 0.000 0.223 56 S C 1.545 176.095 174.600 -0.083 0.000 1.032 56 S CA 1.857 59.996 58.200 -0.103 0.000 1.005 56 S CB -0.184 62.943 63.200 -0.121 0.000 0.867 56 S HN 0.473 nan 8.310 nan 0.000 0.449 57 D N -1.414 118.936 120.400 -0.083 0.000 2.539 57 D HA 0.224 4.868 4.640 0.006 0.000 0.232 57 D C -0.354 175.930 176.300 -0.027 0.000 1.256 57 D CA 0.083 54.054 54.000 -0.049 0.000 0.810 57 D CB -0.410 40.367 40.800 -0.038 0.000 1.090 57 D HN 0.114 nan 8.370 nan 0.000 0.519 58 D N 0.306 120.688 120.400 -0.031 0.000 3.059 58 D HA -0.161 4.482 4.640 0.006 0.000 0.220 58 D C -0.022 176.307 176.300 0.049 0.000 1.169 58 D CA 1.607 55.606 54.000 -0.003 0.000 0.902 58 D CB -1.899 38.889 40.800 -0.020 0.000 1.116 58 D HN 0.594 nan 8.370 nan 0.000 0.417 59 T N -2.513 112.094 114.554 0.088 0.000 2.849 59 T HA 0.609 4.962 4.350 0.006 0.000 0.284 59 T C 0.752 175.644 174.700 0.320 0.000 1.004 59 T CA 0.028 62.229 62.100 0.168 0.000 1.021 59 T CB 2.227 71.207 68.868 0.187 0.000 1.013 59 T HN 0.181 nan 8.240 nan 0.000 0.527 60 T N -1.938 112.749 114.554 0.222 0.000 2.910 60 T HA 0.774 5.127 4.350 0.006 0.000 0.287 60 T C -0.351 174.230 174.700 -0.199 0.000 1.050 60 T CA -0.770 61.388 62.100 0.097 0.000 1.011 60 T CB 1.858 70.750 68.868 0.039 0.000 1.195 60 T HN 0.970 nan 8.240 nan 0.000 0.540 61 T N 0.137 114.431 114.554 -0.434 0.000 2.786 61 T HA 0.636 4.990 4.350 0.006 0.000 0.316 61 T C -1.281 173.215 174.700 -0.341 0.000 1.503 61 T CA -0.262 61.530 62.100 -0.514 0.000 1.019 61 T CB 1.389 69.651 68.868 -1.010 0.000 1.415 61 T HN 1.292 nan 8.240 nan 0.000 0.496 62 T N 0.945 115.347 114.554 -0.253 0.000 2.940 62 T HA 0.800 5.153 4.350 0.006 0.000 0.288 62 T C -0.739 173.799 174.700 -0.270 0.000 1.033 62 T CA -0.881 61.107 62.100 -0.187 0.000 1.033 62 T CB 1.051 69.871 68.868 -0.080 0.000 1.079 62 T HN 0.439 nan 8.240 nan 0.000 0.496 63 I N 2.298 122.629 120.570 -0.399 0.000 2.389 63 I HA 0.464 4.637 4.170 0.006 0.000 0.288 63 I C 0.089 176.071 176.117 -0.225 0.000 0.999 63 I CA -0.541 60.514 61.300 -0.409 0.000 1.129 63 I CB 1.379 38.890 38.000 -0.815 0.000 1.288 63 I HN 0.778 nan 8.210 nan 0.000 0.444 64 S N 7.094 122.736 115.700 -0.096 0.000 2.689 64 S HA 0.664 5.137 4.470 0.006 0.000 0.306 64 S C -2.540 172.080 174.600 0.034 0.000 1.104 64 S CA -1.302 56.887 58.200 -0.018 0.000 0.973 64 S CB 2.062 65.215 63.200 -0.077 0.000 1.121 64 S HN 0.354 nan 8.310 nan 0.000 0.523 65 P HA 0.233 nan 4.420 nan 0.000 0.272 65 P C 0.467 177.785 177.300 0.031 0.000 1.223 65 P CA -0.219 62.931 63.100 0.084 0.000 0.784 65 P CB 0.384 32.154 31.700 0.117 0.000 0.923 66 L N -0.537 120.707 121.223 0.034 0.000 2.141 66 L HA -0.047 4.297 4.340 0.006 0.000 0.209 66 L C 1.356 178.228 176.870 0.003 0.000 1.094 66 L CA 1.618 56.467 54.840 0.015 0.000 0.763 66 L CB -0.319 41.750 42.059 0.017 0.000 0.908 66 L HN 0.473 nan 8.230 nan 0.000 0.437 67 T N -1.726 112.834 114.554 0.010 0.000 2.816 67 T HA 0.623 4.976 4.350 0.006 0.000 0.299 67 T C -1.163 173.544 174.700 0.012 0.000 1.230 67 T CA -0.344 61.757 62.100 0.002 0.000 1.007 67 T CB 1.369 70.239 68.868 0.005 0.000 1.289 67 T HN 0.036 nan 8.240 nan 0.000 0.508 68 A N 0.709 123.530 122.820 0.002 0.000 2.548 68 A HA 0.482 4.806 4.320 0.006 0.000 0.247 68 A C 1.592 179.217 177.584 0.068 0.000 1.067 68 A CA 0.876 52.924 52.037 0.019 0.000 0.757 68 A CB -1.346 17.658 19.000 0.007 0.000 0.996 68 A HN 2.219 nan 8.150 nan 0.000 0.504 69 G N 1.774 110.654 108.800 0.132 0.000 2.155 69 G HA2 -0.022 3.942 3.960 0.006 0.000 0.257 69 G HA3 -0.022 3.942 3.960 0.006 0.000 0.257 69 G C 0.853 175.818 174.900 0.109 0.000 0.983 69 G CA 0.881 46.074 45.100 0.155 0.000 0.676 69 G HN 1.806 nan 8.290 nan 0.000 0.528 70 G N -1.097 107.759 108.800 0.094 0.000 2.606 70 G HA2 0.659 4.623 3.960 0.006 0.000 0.262 70 G HA3 0.659 4.623 3.960 0.006 0.000 0.262 70 G C 0.148 175.090 174.900 0.071 0.000 1.394 70 G CA -0.725 44.411 45.100 0.060 0.000 1.044 70 G HN 0.314 nan 8.290 nan 0.000 0.553 71 I N 1.031 121.625 120.570 0.040 0.000 2.612 71 I HA 0.407 4.580 4.170 0.006 0.000 0.295 71 I C 1.250 177.414 176.117 0.078 0.000 1.011 71 I CA -1.059 60.264 61.300 0.039 0.000 1.326 71 I CB 0.837 38.828 38.000 -0.015 0.000 1.427 71 I HN 0.529 nan 8.210 nan 0.000 0.537 72 A N 3.490 126.385 122.820 0.124 0.000 2.520 72 A HA -0.037 4.287 4.320 0.006 0.000 0.235 72 A C 0.329 177.989 177.584 0.127 0.000 1.065 72 A CA -0.052 52.089 52.037 0.172 0.000 0.764 72 A CB -0.220 18.965 19.000 0.309 0.000 1.002 72 A HN 0.732 nan 8.150 nan 0.000 0.502 73 D N 2.065 122.529 120.400 0.107 0.000 2.517 73 D HA 0.413 5.056 4.640 0.006 0.000 0.220 73 D C 1.176 177.559 176.300 0.138 0.000 1.158 73 D CA 0.563 54.614 54.000 0.085 0.000 0.992 73 D CB 0.152 40.978 40.800 0.043 0.000 1.058 73 D HN 0.503 nan 8.370 nan 0.000 0.516 74 A N 2.418 125.340 122.820 0.170 0.000 1.978 74 A HA -0.194 4.130 4.320 0.006 0.000 0.220 74 A C 2.252 179.991 177.584 0.259 0.000 1.170 74 A CA 1.845 54.048 52.037 0.276 0.000 0.636 74 A CB -0.544 18.536 19.000 0.133 0.000 0.810 74 A HN 0.573 nan 8.150 nan 0.000 0.448 75 S N 0.281 116.076 115.700 0.157 0.000 2.383 75 S HA -0.037 4.437 4.470 0.006 0.000 0.229 75 S C 2.054 176.736 174.600 0.136 0.000 1.030 75 S CA 1.419 59.700 58.200 0.135 0.000 1.002 75 S CB -0.705 62.548 63.200 0.087 0.000 0.829 75 S HN 0.948 nan 8.310 nan 0.000 0.467 76 A N 1.442 124.332 122.820 0.117 0.000 1.933 76 A HA -0.119 4.205 4.320 0.006 0.000 0.218 76 A C 2.352 180.020 177.584 0.139 0.000 1.175 76 A CA 1.570 53.663 52.037 0.094 0.000 0.628 76 A CB -0.880 18.142 19.000 0.036 0.000 0.814 76 A HN 0.725 nan 8.150 nan 0.000 0.444 77 Q N -0.320 119.588 119.800 0.179 0.000 2.046 77 Q HA -0.210 4.133 4.340 0.006 0.000 0.200 77 Q C 1.250 177.381 176.000 0.219 0.000 0.975 77 Q CA 1.689 57.621 55.803 0.215 0.000 0.836 77 Q CB -0.199 28.691 28.738 0.254 0.000 0.896 77 Q HN 0.573 nan 8.270 nan 0.000 0.428 78 D N -0.039 120.492 120.400 0.219 0.000 2.123 78 D HA -0.147 4.496 4.640 0.006 0.000 0.196 78 D C 1.854 178.240 176.300 0.143 0.000 0.992 78 D CA 1.824 55.932 54.000 0.180 0.000 0.833 78 D CB -0.397 40.522 40.800 0.197 0.000 0.954 78 D HN 0.305 nan 8.370 nan 0.000 0.455 79 T N 0.414 115.059 114.554 0.151 0.000 2.708 79 T HA -0.145 4.209 4.350 0.006 0.000 0.266 79 T C 1.691 176.482 174.700 0.152 0.000 1.037 79 T CA 0.646 62.824 62.100 0.130 0.000 1.146 79 T CB -0.456 68.486 68.868 0.123 0.000 0.865 79 T HN 0.102 nan 8.240 nan 0.000 0.435 80 F N 1.358 121.329 119.950 0.036 0.000 2.171 80 F HA -0.064 4.466 4.527 0.005 0.000 0.300 80 F C 1.836 177.650 175.800 0.024 0.000 1.090 80 F CA 0.432 58.447 58.000 0.026 0.000 1.293 80 F CB -0.326 38.688 39.000 0.024 0.000 1.013 80 F HN 0.151 nan 8.300 nan 0.000 0.486 81 c N 1.013 119.645 118.600 0.052 0.000 2.625 81 c HA 0.598 5.171 4.570 0.006 0.000 0.285 81 c C 1.267 175.335 174.090 -0.037 0.000 1.279 81 c CA -0.454 55.849 56.329 -0.044 0.000 1.698 81 c CB -2.424 40.117 42.510 0.053 0.000 1.821 81 c HN 0.445 nan 8.230 nan 0.000 0.600 82 A N 1.487 124.292 122.820 -0.026 0.000 2.511 82 A HA 0.314 4.637 4.320 0.006 0.000 0.242 82 A C 0.683 178.244 177.584 -0.038 0.000 1.069 82 A CA 0.245 52.276 52.037 -0.009 0.000 0.763 82 A CB -0.276 18.727 19.000 0.005 0.000 1.001 82 A HN 0.729 nan 8.150 nan 0.000 0.498 83 N N -0.585 118.103 118.700 -0.019 0.000 2.708 83 N HA -0.159 4.584 4.740 0.006 0.000 0.249 83 N C -0.061 175.423 175.510 -0.043 0.000 1.097 83 N CA 1.819 54.850 53.050 -0.031 0.000 0.710 83 N CB -1.208 37.260 38.487 -0.033 0.000 1.032 83 N HN 1.048 nan 8.380 nan 0.000 0.551 84 T N -2.809 111.720 114.554 -0.042 0.000 2.653 84 T HA 0.639 4.992 4.350 0.006 0.000 0.306 84 T C -1.303 173.384 174.700 -0.022 0.000 1.426 84 T CA -0.021 62.051 62.100 -0.045 0.000 1.008 84 T CB 0.889 69.696 68.868 -0.102 0.000 1.692 84 T HN 0.187 nan 8.240 nan 0.000 0.483 85 T N -0.535 113.999 114.554 -0.033 0.000 2.912 85 T HA 0.764 5.118 4.350 0.006 0.000 0.288 85 T C -0.538 174.160 174.700 -0.003 0.000 1.030 85 T CA -0.618 61.492 62.100 0.017 0.000 1.020 85 T CB 0.928 69.806 68.868 0.016 0.000 1.056 85 T HN 0.713 nan 8.240 nan 0.000 0.480 86 c N 2.078 120.703 118.600 0.042 0.000 2.634 86 c HA 0.793 5.367 4.570 0.006 0.000 0.313 86 c C -0.553 173.578 174.090 0.068 0.000 1.198 86 c CA -0.809 55.558 56.329 0.063 0.000 1.605 86 c CB 0.930 43.499 42.510 0.100 0.000 2.196 86 c HN 0.910 nan 8.230 nan 0.000 0.486 87 L N 2.747 124.023 121.223 0.088 0.000 2.370 87 L HA 0.611 4.955 4.340 0.006 0.000 0.266 87 L C -0.656 176.291 176.870 0.128 0.000 1.002 87 L CA -0.601 54.291 54.840 0.087 0.000 0.818 87 L CB 1.590 43.682 42.059 0.054 0.000 1.325 87 L HN 0.526 nan 8.230 nan 0.000 0.418 88 I N 1.446 122.102 120.570 0.144 0.000 2.291 88 I HA 0.072 4.246 4.170 0.006 0.000 0.292 88 I C 1.231 177.475 176.117 0.211 0.000 1.064 88 I CA -0.024 61.371 61.300 0.158 0.000 1.269 88 I CB 1.466 39.499 38.000 0.054 0.000 1.418 88 I HN 0.799 nan 8.210 nan 0.000 0.485 89 T N 4.242 118.887 114.554 0.151 0.000 2.937 89 T HA 0.253 4.606 4.350 0.006 0.000 0.260 89 T C 0.649 175.416 174.700 0.112 0.000 1.051 89 T CA 0.669 62.847 62.100 0.130 0.000 1.141 89 T CB 0.174 69.080 68.868 0.063 0.000 0.879 89 T HN 0.346 nan 8.240 nan 0.000 0.459 90 I N 0.654 121.201 120.570 -0.038 0.000 2.656 90 I HA 0.460 4.633 4.170 0.006 0.000 0.292 90 I C -1.246 174.653 176.117 -0.363 0.000 1.144 90 I CA -1.230 59.923 61.300 -0.245 0.000 1.038 90 I CB 2.929 40.608 38.000 -0.535 0.000 1.244 90 I HN 0.027 nan 8.210 nan 0.000 0.420 91 I N 5.642 126.015 120.570 -0.328 0.000 2.359 91 I HA 0.296 4.470 4.170 0.006 0.000 0.284 91 I C -0.769 175.340 176.117 -0.013 0.000 1.018 91 I CA -0.623 60.570 61.300 -0.177 0.000 1.173 91 I CB 0.550 38.385 38.000 -0.275 0.000 1.326 91 I HN 0.372 nan 8.210 nan 0.000 0.462 92 Y N 3.438 123.870 120.300 0.220 0.000 2.397 92 Y HA 0.063 4.616 4.550 0.005 0.000 0.335 92 Y C 0.717 176.862 175.900 0.407 0.000 1.213 92 Y CA -0.215 58.050 58.100 0.274 0.000 1.391 92 Y CB 0.274 38.794 38.460 0.100 0.000 1.293 92 Y HN 0.476 nan 8.280 nan 0.000 0.557 93 D N 1.831 122.697 120.400 0.777 0.000 2.316 93 D HA 0.097 4.740 4.640 0.006 0.000 0.245 93 D C 0.148 176.532 176.300 0.141 0.000 1.171 93 D CA -0.078 54.063 54.000 0.236 0.000 0.856 93 D CB 0.945 41.788 40.800 0.073 0.000 1.090 93 D HN 0.590 nan 8.370 nan 0.000 0.476 94 Q N 1.731 121.475 119.800 -0.093 0.000 2.378 94 Q HA -0.065 4.279 4.340 0.006 0.000 0.205 94 Q C 1.778 177.689 176.000 -0.148 0.000 0.954 94 Q CA 0.716 56.296 55.803 -0.372 0.000 0.901 94 Q CB 0.149 28.448 28.738 -0.732 0.000 0.981 94 Q HN 0.634 nan 8.270 nan 0.000 0.483 95 S N -0.715 114.990 115.700 0.008 0.000 2.447 95 S HA -0.001 4.472 4.470 0.006 0.000 0.233 95 S C 1.615 176.175 174.600 -0.067 0.000 1.006 95 S CA 0.858 59.056 58.200 -0.003 0.000 0.957 95 S CB 0.014 63.272 63.200 0.097 0.000 0.773 95 S HN 0.518 nan 8.310 nan 0.000 0.507 96 G N 1.200 109.995 108.800 -0.009 0.000 2.179 96 G HA2 -0.259 3.705 3.960 0.006 0.000 0.220 96 G HA3 -0.259 3.705 3.960 0.006 0.000 0.220 96 G C 0.514 175.412 174.900 -0.003 0.000 0.990 96 G CA 0.222 45.328 45.100 0.010 0.000 0.646 96 G HN 0.580 nan 8.290 nan 0.000 0.517 97 N N 0.625 119.311 118.700 -0.023 0.000 2.467 97 N HA 0.342 5.086 4.740 0.006 0.000 0.184 97 N C 1.753 177.210 175.510 -0.088 0.000 1.106 97 N CA 0.683 53.710 53.050 -0.038 0.000 0.892 97 N CB -0.047 38.421 38.487 -0.031 0.000 0.969 97 N HN 1.261 nan 8.380 nan 0.000 0.454 98 G N 1.357 110.056 108.800 -0.167 0.000 2.153 98 G HA2 -0.256 3.707 3.960 0.006 0.000 0.252 98 G HA3 -0.256 3.707 3.960 0.006 0.000 0.252 98 G C -0.099 174.478 174.900 -0.539 0.000 0.994 98 G CA -0.222 44.622 45.100 -0.427 0.000 0.698 98 G HN 0.334 nan 8.290 nan 0.000 0.521 99 N N 1.668 120.191 118.700 -0.294 0.000 2.878 99 N HA 0.099 4.843 4.740 0.006 0.000 0.282 99 N C 0.358 175.920 175.510 0.086 0.000 1.284 99 N CA 0.118 53.118 53.050 -0.082 0.000 1.053 99 N CB -0.146 38.352 38.487 0.019 0.000 1.382 99 N HN 0.518 nan 8.380 nan 0.000 0.529 100 H N 0.319 119.519 119.070 0.217 0.000 2.871 100 H HA 0.111 4.670 4.556 0.005 0.000 0.355 100 H C 0.716 176.100 175.328 0.093 0.000 1.092 100 H CA 0.132 56.306 56.048 0.209 0.000 1.420 100 H CB 1.249 31.132 29.762 0.203 0.000 1.400 100 H HN 0.106 nan 8.280 nan 0.000 0.604 101 L N 2.873 124.157 121.223 0.101 0.000 2.264 101 L HA 0.253 4.596 4.340 0.006 0.000 0.289 101 L C 0.838 177.758 176.870 0.083 0.000 1.044 101 L CA -0.457 54.369 54.840 -0.023 0.000 0.807 101 L CB 1.081 42.965 42.059 -0.292 0.000 1.192 101 L HN 0.715 nan 8.230 nan 0.000 0.425 102 T N -0.774 113.881 114.554 0.167 0.000 2.883 102 T HA 0.267 4.621 4.350 0.006 0.000 0.284 102 T C -0.317 174.496 174.700 0.188 0.000 1.041 102 T CA -0.916 61.305 62.100 0.200 0.000 1.007 102 T CB 1.348 70.289 68.868 0.122 0.000 1.220 102 T HN 0.512 nan 8.240 nan 0.000 0.552 103 Q N 0.606 120.450 119.800 0.074 0.000 2.320 103 Q HA 0.323 4.667 4.340 0.006 0.000 0.311 103 Q C 0.119 176.167 176.000 0.081 0.000 1.083 103 Q CA -0.329 55.441 55.803 -0.055 0.000 1.001 103 Q CB -0.072 28.637 28.738 -0.049 0.000 1.074 103 Q HN 0.878 nan 8.270 nan 0.000 0.379 104 A N 7.166 129.966 122.820 -0.032 0.000 2.477 104 A HA 0.358 4.681 4.320 0.006 0.000 0.246 104 A C -2.217 175.351 177.584 -0.027 0.000 1.078 104 A CA -1.056 50.972 52.037 -0.014 0.000 0.770 104 A CB 0.091 19.048 19.000 -0.071 0.000 1.011 104 A HN 0.667 nan 8.150 nan 0.000 0.494 105 P HA 0.368 nan 4.420 nan 0.000 0.280 105 P C -2.827 174.251 177.300 -0.370 0.000 1.272 105 P CA -1.824 60.928 63.100 -0.581 0.000 0.819 105 P CB 0.663 32.091 31.700 -0.453 0.000 1.122 106 P HA 0.222 nan 4.420 nan 0.000 0.272 106 P C 0.101 177.314 177.300 -0.146 0.000 1.240 106 P CA 0.450 63.431 63.100 -0.199 0.000 0.791 106 P CB 0.622 32.213 31.700 -0.181 0.000 0.978 107 G N -0.355 108.397 108.800 -0.080 0.000 3.319 107 G HA2 0.360 4.324 3.960 0.006 0.000 0.158 107 G HA3 0.360 4.324 3.960 0.006 0.000 0.158 107 G C 1.069 175.911 174.900 -0.098 0.000 1.205 107 G CA 0.275 45.327 45.100 -0.080 0.000 1.252 107 G HN 0.447 nan 8.290 nan 0.000 0.668 108 G N -0.380 108.350 108.800 -0.116 0.000 2.450 108 G HA2 0.147 4.111 3.960 0.006 0.000 0.220 108 G HA3 0.147 4.111 3.960 0.006 0.000 0.220 108 G C 0.183 174.799 174.900 -0.473 0.000 1.130 108 G CA 0.772 45.700 45.100 -0.286 0.000 0.760 108 G HN 0.204 nan 8.290 nan 0.000 0.557 109 F N 0.109 120.040 119.950 -0.031 0.000 2.546 109 F HA 0.418 4.948 4.527 0.006 0.000 0.320 109 F C -0.407 175.372 175.800 -0.035 0.000 1.076 109 F CA -1.373 56.614 58.000 -0.021 0.000 0.928 109 F CB 1.865 40.862 39.000 -0.004 0.000 1.189 109 F HN -0.176 nan 8.300 nan 0.000 0.465 110 D N 0.924 121.427 120.400 0.171 0.000 2.264 110 D HA 0.377 5.020 4.640 0.006 0.000 0.249 110 D C 0.301 176.650 176.300 0.082 0.000 1.070 110 D CA 0.051 54.096 54.000 0.075 0.000 0.912 110 D CB 1.819 42.649 40.800 0.051 0.000 1.193 110 D HN 0.706 nan 8.370 nan 0.000 0.427 111 G N 0.607 109.432 108.800 0.041 0.000 2.547 111 G HA2 0.309 4.272 3.960 0.006 0.000 0.291 111 G HA3 0.309 4.272 3.960 0.006 0.000 0.291 111 G C -1.722 173.212 174.900 0.057 0.000 1.211 111 G CA -0.863 44.264 45.100 0.046 0.000 0.950 111 G HN 0.282 nan 8.290 nan 0.000 0.504 112 P HA 0.083 nan 4.420 nan 0.000 0.249 112 P C -0.040 177.287 177.300 0.045 0.000 1.229 112 P CA 0.283 63.424 63.100 0.069 0.000 0.788 112 P CB 0.651 32.418 31.700 0.111 0.000 1.072 113 D N 0.239 120.668 120.400 0.047 0.000 2.478 113 D HA 0.109 4.752 4.640 0.006 0.000 0.269 113 D C 0.001 176.329 176.300 0.048 0.000 1.232 113 D CA 0.025 54.043 54.000 0.030 0.000 1.059 113 D CB 0.775 41.596 40.800 0.035 0.000 1.104 113 D HN -0.142 nan 8.370 nan 0.000 0.566 114 T N 1.648 116.215 114.554 0.022 0.000 2.905 114 T HA -0.037 4.316 4.350 0.006 0.000 0.299 114 T C -0.066 174.712 174.700 0.131 0.000 1.024 114 T CA 0.303 62.420 62.100 0.030 0.000 1.151 114 T CB 0.050 68.901 68.868 -0.028 0.000 0.987 114 T HN 0.326 nan 8.240 nan 0.000 0.535 115 D N 2.074 122.533 120.400 0.098 0.000 2.911 115 D HA -0.219 4.425 4.640 0.006 0.000 0.227 115 D C 1.175 177.538 176.300 0.104 0.000 1.164 115 D CA 1.602 55.673 54.000 0.118 0.000 0.782 115 D CB -1.413 39.489 40.800 0.169 0.000 1.094 115 D HN 1.189 nan 8.370 nan 0.000 0.425 116 G N -1.429 107.418 108.800 0.079 0.000 2.179 116 G HA2 -0.387 3.577 3.960 0.006 0.000 0.260 116 G HA3 -0.387 3.577 3.960 0.006 0.000 0.260 116 G C 0.265 175.163 174.900 -0.005 0.000 0.977 116 G CA 0.399 45.511 45.100 0.020 0.000 0.641 116 G HN 0.452 nan 8.290 nan 0.000 0.533 117 Y N 1.507 121.793 120.300 -0.024 0.000 2.330 117 Y HA 0.420 4.973 4.550 0.005 0.000 0.341 117 Y C 1.159 177.030 175.900 -0.047 0.000 1.278 117 Y CA 0.196 58.272 58.100 -0.040 0.000 1.453 117 Y CB 0.476 38.904 38.460 -0.054 0.000 1.342 117 Y HN 0.114 nan 8.280 nan 0.000 0.590 118 D N 0.383 120.839 120.400 0.094 0.000 2.348 118 D HA 0.117 4.761 4.640 0.006 0.000 0.249 118 D C -0.494 175.791 176.300 -0.025 0.000 1.110 118 D CA -0.364 53.641 54.000 0.009 0.000 0.967 118 D CB 0.459 41.226 40.800 -0.054 0.000 1.139 118 D HN 0.425 nan 8.370 nan 0.000 0.466 119 N N 0.243 118.916 118.700 -0.045 0.000 2.482 119 N HA 0.184 4.928 4.740 0.006 0.000 0.260 119 N C 0.018 175.429 175.510 -0.165 0.000 1.236 119 N CA -0.190 52.820 53.050 -0.068 0.000 0.938 119 N CB 0.775 39.253 38.487 -0.014 0.000 1.128 119 N HN 0.260 nan 8.380 nan 0.000 0.448 120 L N 0.884 122.021 121.223 -0.142 0.000 2.421 120 L HA 0.432 4.775 4.340 0.006 0.000 0.263 120 L C 0.877 177.738 176.870 -0.014 0.000 1.122 120 L CA -0.787 53.958 54.840 -0.158 0.000 0.804 120 L CB 0.726 42.758 42.059 -0.046 0.000 1.150 120 L HN 0.487 nan 8.230 nan 0.000 0.457 121 A N 1.489 124.389 122.820 0.135 0.000 2.302 121 A HA 0.416 4.739 4.320 0.006 0.000 0.285 121 A C 0.117 177.774 177.584 0.121 0.000 1.105 121 A CA -0.278 51.857 52.037 0.163 0.000 0.816 121 A CB 1.065 20.223 19.000 0.264 0.000 1.067 121 A HN 0.666 nan 8.150 nan 0.000 0.489 122 S N 0.240 115.994 115.700 0.089 0.000 2.576 122 S HA 0.336 4.809 4.470 0.006 0.000 0.272 122 S C 1.146 175.768 174.600 0.036 0.000 1.352 122 S CA 0.124 58.354 58.200 0.050 0.000 1.021 122 S CB 0.707 63.912 63.200 0.008 0.000 0.887 122 S HN 1.530 nan 8.310 nan 0.000 0.542 123 A N 3.037 125.857 122.820 -0.001 0.000 2.238 123 A HA 0.271 4.594 4.320 0.006 0.000 0.210 123 A C 1.428 178.886 177.584 -0.209 0.000 1.179 123 A CA 0.439 52.435 52.037 -0.069 0.000 0.827 123 A CB -0.538 18.440 19.000 -0.036 0.000 0.856 123 A HN 1.001 nan 8.150 nan 0.000 0.488 124 I N -5.213 115.280 120.570 -0.128 0.000 3.947 124 I HA 0.415 4.588 4.170 0.006 0.000 0.327 124 I C 1.227 177.348 176.117 0.008 0.000 1.519 124 I CA 0.367 61.612 61.300 -0.091 0.000 1.122 124 I CB 0.256 38.219 38.000 -0.061 0.000 1.146 124 I HN -0.019 nan 8.210 nan 0.000 0.442 125 G N 1.490 110.252 108.800 -0.063 0.000 2.712 125 G HA2 0.331 4.294 3.960 0.006 0.000 0.212 125 G HA3 0.331 4.294 3.960 0.006 0.000 0.212 125 G C 0.783 175.574 174.900 -0.182 0.000 1.142 125 G CA 0.635 45.536 45.100 -0.330 0.000 0.789 125 G HN 0.546 nan 8.290 nan 0.000 0.535 126 A N 1.153 124.074 122.820 0.167 0.000 3.297 126 A HA 0.616 4.939 4.320 0.006 0.000 0.304 126 A C -2.647 175.186 177.584 0.415 0.000 0.963 126 A CA -1.067 51.164 52.037 0.325 0.000 0.935 126 A CB 0.994 20.195 19.000 0.335 0.000 1.093 126 A HN 0.140 nan 8.150 nan 0.000 0.480 127 P HA 0.412 nan 4.420 nan 0.000 0.275 127 P C -0.053 177.358 177.300 0.185 0.000 1.227 127 P CA 0.251 63.469 63.100 0.195 0.000 0.781 127 P CB 1.671 33.473 31.700 0.171 0.000 0.906 128 V N -0.846 119.109 119.914 0.068 0.000 3.203 128 V HA 0.858 4.982 4.120 0.006 0.000 0.305 128 V C -0.734 175.320 176.094 -0.066 0.000 1.361 128 V CA -0.898 61.451 62.300 0.080 0.000 1.066 128 V CB 1.528 33.433 31.823 0.136 0.000 1.085 128 V HN 0.730 nan 8.190 nan 0.000 0.456 129 T N -0.255 114.236 114.554 -0.106 0.000 2.886 129 T HA 0.805 5.158 4.350 0.006 0.000 0.292 129 T C -1.378 173.158 174.700 -0.273 0.000 1.012 129 T CA -0.477 61.529 62.100 -0.156 0.000 0.982 129 T CB 1.513 70.322 68.868 -0.099 0.000 1.018 129 T HN 0.804 nan 8.240 nan 0.000 0.451 130 L N 3.624 124.664 121.223 -0.305 0.000 2.294 130 L HA 0.538 4.881 4.340 0.006 0.000 0.283 130 L C 0.664 177.388 176.870 -0.243 0.000 1.015 130 L CA -0.017 54.577 54.840 -0.410 0.000 0.831 130 L CB 0.729 42.490 42.059 -0.497 0.000 1.217 130 L HN 0.994 nan 8.230 nan 0.000 0.420 131 N N 3.257 121.832 118.700 -0.208 0.000 2.727 131 N HA -0.218 4.526 4.740 0.006 0.000 0.249 131 N C 0.974 176.423 175.510 -0.101 0.000 1.048 131 N CA 1.470 54.440 53.050 -0.133 0.000 0.714 131 N CB -0.757 37.660 38.487 -0.116 0.000 0.959 131 N HN 1.075 nan 8.380 nan 0.000 0.544 132 G N -1.884 106.855 108.800 -0.102 0.000 2.217 132 G HA2 -0.324 3.640 3.960 0.006 0.000 0.246 132 G HA3 -0.324 3.640 3.960 0.006 0.000 0.246 132 G C -0.183 174.675 174.900 -0.070 0.000 0.990 132 G CA 0.443 45.500 45.100 -0.072 0.000 0.627 132 G HN 0.618 nan 8.290 nan 0.000 0.522 133 Q N 0.675 120.421 119.800 -0.089 0.000 2.278 133 Q HA 0.475 4.818 4.340 0.006 0.000 0.257 133 Q C 0.250 176.192 176.000 -0.097 0.000 0.928 133 Q CA -0.504 55.253 55.803 -0.076 0.000 0.932 133 Q CB 1.649 30.348 28.738 -0.066 0.000 1.221 133 Q HN 0.352 nan 8.270 nan 0.000 0.434 134 K N 1.471 121.821 120.400 -0.084 0.000 2.436 134 K HA 0.376 4.700 4.320 0.006 0.000 0.275 134 K C -1.026 175.484 176.600 -0.150 0.000 0.999 134 K CA 0.143 56.352 56.287 -0.130 0.000 0.980 134 K CB 0.403 32.832 32.500 -0.118 0.000 0.919 134 K HN 0.703 nan 8.250 nan 0.000 0.484 135 A N 3.636 126.314 122.820 -0.236 0.000 2.599 135 A HA 0.552 4.875 4.320 0.006 0.000 0.290 135 A C -2.098 175.330 177.584 -0.261 0.000 1.101 135 A CA -0.750 51.199 52.037 -0.148 0.000 0.674 135 A CB 0.835 19.815 19.000 -0.033 0.000 1.277 135 A HN 0.613 nan 8.150 nan 0.000 0.419 136 Y N -0.199 120.209 120.300 0.180 0.000 2.391 136 Y HA 0.583 5.137 4.550 0.008 0.000 0.341 136 Y C 0.915 176.909 175.900 0.157 0.000 0.965 136 Y CA 0.029 58.230 58.100 0.170 0.000 1.067 136 Y CB 2.352 40.887 38.460 0.125 0.000 1.199 136 Y HN 1.005 nan 8.280 nan 0.000 0.450 137 G N 0.909 109.954 108.800 0.409 0.000 2.557 137 G HA2 0.515 4.478 3.960 0.006 0.000 0.302 137 G HA3 0.515 4.478 3.960 0.006 0.000 0.302 137 G C -1.285 173.663 174.900 0.081 0.000 1.311 137 G CA -0.788 44.462 45.100 0.249 0.000 1.030 137 G HN 0.384 nan 8.290 nan 0.000 0.509 138 V N 0.689 120.593 119.914 -0.016 0.000 2.304 138 V HA 0.247 4.371 4.120 0.006 0.000 0.269 138 V C -0.780 175.360 176.094 0.076 0.000 1.036 138 V CA -0.495 61.831 62.300 0.042 0.000 0.840 138 V CB 0.421 32.267 31.823 0.037 0.000 1.036 138 V HN 0.499 nan 8.190 nan 0.000 0.466 139 F N 6.382 126.309 119.950 -0.038 0.000 2.413 139 F HA 0.541 5.070 4.527 0.004 0.000 0.359 139 F C 0.356 176.153 175.800 -0.005 0.000 1.122 139 F CA -0.299 57.667 58.000 -0.057 0.000 1.160 139 F CB 0.644 39.542 39.000 -0.171 0.000 1.146 139 F HN 0.368 nan 8.300 nan 0.000 0.514 140 M N 6.372 125.902 119.600 -0.117 0.000 2.101 140 M HA 0.290 4.774 4.480 0.006 0.000 0.340 140 M C -0.107 176.071 176.300 -0.202 0.000 1.057 140 M CA -0.576 54.698 55.300 -0.043 0.000 0.984 140 M CB 1.474 34.139 32.600 0.108 0.000 1.560 140 M HN 0.568 nan 8.290 nan 0.000 0.435 141 S N 2.802 118.412 115.700 -0.150 0.000 2.672 141 S HA 0.616 5.090 4.470 0.006 0.000 0.276 141 S C -2.718 171.732 174.600 -0.249 0.000 1.207 141 S CA -1.631 56.350 58.200 -0.365 0.000 1.002 141 S CB 0.349 63.118 63.200 -0.718 0.000 0.998 141 S HN 0.359 nan 8.310 nan 0.000 0.542 142 P HA 0.256 nan 4.420 nan 0.000 0.261 142 P C 0.975 178.328 177.300 0.089 0.000 1.183 142 P CA 1.338 64.426 63.100 -0.020 0.000 0.761 142 P CB 0.154 31.894 31.700 0.067 0.000 0.785 143 G N 1.667 110.506 108.800 0.064 0.000 2.218 143 G HA2 -0.172 3.792 3.960 0.006 0.000 0.216 143 G HA3 -0.172 3.792 3.960 0.006 0.000 0.216 143 G C 0.237 175.155 174.900 0.031 0.000 0.994 143 G CA -0.227 44.922 45.100 0.080 0.000 0.637 143 G HN 0.553 nan 8.290 nan 0.000 0.505 144 T N 0.864 115.422 114.554 0.005 0.000 2.889 144 T HA 0.641 4.994 4.350 0.006 0.000 0.291 144 T C 0.419 175.076 174.700 -0.073 0.000 0.995 144 T CA 0.558 62.631 62.100 -0.045 0.000 1.092 144 T CB 1.796 70.657 68.868 -0.012 0.000 0.954 144 T HN 1.559 nan 8.240 nan 0.000 0.506 145 G N 1.199 109.873 108.800 -0.210 0.000 2.655 145 G HA2 0.545 4.509 3.960 0.006 0.000 0.296 145 G HA3 0.545 4.509 3.960 0.006 0.000 0.296 145 G C -2.286 172.375 174.900 -0.399 0.000 1.485 145 G CA -0.715 44.272 45.100 -0.188 0.000 0.869 145 G HN 0.535 nan 8.290 nan 0.000 0.540 146 Y N -0.065 120.178 120.300 -0.095 0.000 2.570 146 Y HA 0.892 5.446 4.550 0.006 0.000 0.345 146 Y C 0.529 176.361 175.900 -0.114 0.000 1.014 146 Y CA -0.835 57.203 58.100 -0.104 0.000 1.063 146 Y CB 2.954 41.313 38.460 -0.168 0.000 1.272 146 Y HN 0.779 nan 8.280 nan 0.000 0.477 147 R N 1.461 122.006 120.500 0.074 0.000 2.712 147 R HA 0.395 4.739 4.340 0.006 0.000 0.272 147 R C -2.323 173.989 176.300 0.021 0.000 1.032 147 R CA -0.712 55.392 56.100 0.007 0.000 0.874 147 R CB 1.685 31.977 30.300 -0.014 0.000 1.256 147 R HN 0.749 nan 8.270 nan 0.000 0.468 148 N N 1.819 120.520 118.700 0.001 0.000 2.571 148 N HA 0.185 4.929 4.740 0.006 0.000 0.286 148 N C -1.403 174.108 175.510 0.002 0.000 1.138 148 N CA -0.361 52.700 53.050 0.019 0.000 0.859 148 N CB 1.314 39.820 38.487 0.032 0.000 1.414 148 N HN 0.613 nan 8.380 nan 0.000 0.529 149 N N 1.637 120.340 118.700 0.005 0.000 2.314 149 N HA 0.028 4.771 4.740 0.006 0.000 0.200 149 N C -0.510 174.999 175.510 -0.001 0.000 1.135 149 N CA 0.338 53.385 53.050 -0.005 0.000 0.835 149 N CB 0.431 38.912 38.487 -0.010 0.000 0.989 149 N HN 0.711 nan 8.380 nan 0.000 0.478 150 E N -0.942 119.261 120.200 0.005 0.000 4.230 150 E HA 0.429 4.782 4.350 0.006 0.000 0.216 150 E C -0.749 175.850 176.600 -0.000 0.000 1.132 150 E CA -0.607 55.795 56.400 0.004 0.000 1.404 150 E CB 0.309 30.016 29.700 0.011 0.000 1.183 150 E HN -0.024 nan 8.360 nan 0.000 0.431 151 A N 0.976 123.793 122.820 -0.005 0.000 2.371 151 A HA 0.496 4.819 4.320 0.006 0.000 0.257 151 A C 0.142 177.719 177.584 -0.012 0.000 1.089 151 A CA -0.032 51.999 52.037 -0.009 0.000 0.794 151 A CB 0.724 19.720 19.000 -0.008 0.000 1.029 151 A HN 0.282 nan 8.150 nan 0.000 0.488 152 T N 0.639 115.183 114.554 -0.017 0.000 2.823 152 T HA 0.586 4.940 4.350 0.006 0.000 0.279 152 T C 1.159 175.851 174.700 -0.013 0.000 0.998 152 T CA 0.596 62.688 62.100 -0.014 0.000 0.994 152 T CB 1.474 70.333 68.868 -0.015 0.000 0.960 152 T HN 2.033 nan 8.240 nan 0.000 0.448 153 G N 2.561 111.355 108.800 -0.009 0.000 2.253 153 G HA2 -0.298 3.666 3.960 0.006 0.000 0.251 153 G HA3 -0.298 3.666 3.960 0.006 0.000 0.251 153 G C 0.461 175.354 174.900 -0.011 0.000 0.998 153 G CA 0.182 45.277 45.100 -0.007 0.000 0.621 153 G HN 1.133 nan 8.290 nan 0.000 0.524 154 T N -0.011 114.533 114.554 -0.017 0.000 2.926 154 T HA 0.641 4.994 4.350 0.006 0.000 0.307 154 T C 0.786 175.474 174.700 -0.020 0.000 1.059 154 T CA 0.489 62.574 62.100 -0.025 0.000 1.122 154 T CB 1.794 70.642 68.868 -0.033 0.000 0.972 154 T HN 1.794 nan 8.240 nan 0.000 0.545 155 A N 2.929 125.737 122.820 -0.020 0.000 2.498 155 A HA 0.540 4.863 4.320 0.006 0.000 0.239 155 A C 0.991 178.564 177.584 -0.020 0.000 1.068 155 A CA -0.186 51.844 52.037 -0.012 0.000 0.766 155 A CB -0.417 18.581 19.000 -0.002 0.000 1.003 155 A HN 1.287 nan 8.150 nan 0.000 0.497 156 T N -0.655 113.888 114.554 -0.018 0.000 2.901 156 T HA 0.769 5.123 4.350 0.006 0.000 0.293 156 T C 0.767 175.447 174.700 -0.034 0.000 1.084 156 T CA 0.307 62.391 62.100 -0.028 0.000 1.008 156 T CB 1.174 70.029 68.868 -0.021 0.000 1.170 156 T HN 2.537 nan 8.240 nan 0.000 0.509 157 G N 1.588 110.355 108.800 -0.056 0.000 2.591 157 G HA2 -0.306 3.657 3.960 0.006 0.000 0.298 157 G HA3 -0.306 3.657 3.960 0.006 0.000 0.298 157 G C 0.250 175.116 174.900 -0.058 0.000 1.195 157 G CA 0.811 45.872 45.100 -0.065 0.000 0.989 157 G HN 1.029 nan 8.290 nan 0.000 0.551 158 D N 1.829 122.207 120.400 -0.036 0.000 2.368 158 D HA 0.275 4.918 4.640 0.006 0.000 0.218 158 D C 0.816 177.116 176.300 0.000 0.000 1.112 158 D CA 0.233 54.220 54.000 -0.020 0.000 0.834 158 D CB -0.082 40.706 40.800 -0.019 0.000 0.953 158 D HN 0.526 nan 8.370 nan 0.000 0.505 159 E N 0.407 120.608 120.200 0.000 0.000 2.413 159 E HA 0.280 4.634 4.350 0.006 0.000 0.263 159 E C -0.035 176.590 176.600 0.041 0.000 1.015 159 E CA -0.169 56.240 56.400 0.016 0.000 0.916 159 E CB 0.950 30.655 29.700 0.009 0.000 0.947 159 E HN 0.203 nan 8.360 nan 0.000 0.440 160 A N 3.352 126.212 122.820 0.067 0.000 2.371 160 A HA 0.312 4.635 4.320 0.006 0.000 0.257 160 A C -0.033 177.618 177.584 0.112 0.000 1.089 160 A CA -0.235 51.881 52.037 0.132 0.000 0.794 160 A CB 0.404 19.512 19.000 0.180 0.000 1.029 160 A HN 0.709 nan 8.150 nan 0.000 0.488 161 E N 0.434 120.713 120.200 0.132 0.000 2.407 161 E HA 0.632 4.986 4.350 0.006 0.000 0.279 161 E C -0.397 176.211 176.600 0.015 0.000 1.012 161 E CA -0.832 55.596 56.400 0.047 0.000 0.800 161 E CB 1.310 31.016 29.700 0.009 0.000 1.276 161 E HN 0.882 nan 8.360 nan 0.000 0.452 162 G N 1.087 109.851 108.800 -0.059 0.000 2.569 162 G HA2 0.771 4.735 3.960 0.006 0.000 0.300 162 G HA3 0.771 4.735 3.960 0.006 0.000 0.300 162 G C -0.569 174.284 174.900 -0.079 0.000 1.269 162 G CA -0.963 44.087 45.100 -0.084 0.000 0.959 162 G HN 0.699 nan 8.290 nan 0.000 0.478 163 M N -0.308 119.304 119.600 0.020 0.000 2.643 163 M HA 0.701 5.185 4.480 0.006 0.000 0.276 163 M C -1.946 174.516 176.300 0.270 0.000 1.200 163 M CA -1.107 54.240 55.300 0.079 0.000 0.863 163 M CB 2.340 34.959 32.600 0.032 0.000 1.711 163 M HN 0.994 nan 8.290 nan 0.000 0.492 164 Y N -0.522 119.917 120.300 0.231 0.000 2.656 164 Y HA 0.963 5.517 4.550 0.006 0.000 0.334 164 Y C -2.210 173.844 175.900 0.255 0.000 1.179 164 Y CA -0.571 57.666 58.100 0.230 0.000 1.050 164 Y CB 1.222 39.803 38.460 0.203 0.000 1.308 164 Y HN 1.264 nan 8.280 nan 0.000 0.456 165 A N 1.409 124.346 122.820 0.195 0.000 2.574 165 A HA 0.697 5.020 4.320 0.006 0.000 0.297 165 A C -2.222 175.429 177.584 0.111 0.000 1.062 165 A CA -0.753 51.252 52.037 -0.052 0.000 0.686 165 A CB 1.593 20.630 19.000 0.062 0.000 1.285 165 A HN 0.900 nan 8.150 nan 0.000 0.403 166 V N 3.135 123.015 119.914 -0.056 0.000 2.350 166 V HA 0.516 4.639 4.120 0.006 0.000 0.276 166 V C -0.139 175.992 176.094 0.061 0.000 1.028 166 V CA 0.044 62.350 62.300 0.009 0.000 0.860 166 V CB 0.508 32.242 31.823 -0.148 0.000 0.990 166 V HN 0.731 nan 8.190 nan 0.000 0.453 167 L N 2.899 124.221 121.223 0.165 0.000 2.235 167 L HA 0.694 5.037 4.340 0.006 0.000 0.260 167 L C -0.567 176.440 176.870 0.227 0.000 1.025 167 L CA -0.934 54.016 54.840 0.184 0.000 0.836 167 L CB 1.707 43.867 42.059 0.170 0.000 1.395 167 L HN 0.402 nan 8.230 nan 0.000 0.443 168 D N 0.005 120.475 120.400 0.117 0.000 2.412 168 D HA 0.228 4.872 4.640 0.006 0.000 0.224 168 D C 0.847 177.167 176.300 0.033 0.000 1.093 168 D CA -0.351 53.694 54.000 0.075 0.000 0.850 168 D CB 1.805 42.661 40.800 0.094 0.000 1.046 168 D HN 0.623 nan 8.370 nan 0.000 0.507 169 G N 2.367 111.187 108.800 0.034 0.000 2.708 169 G HA2 -0.168 3.795 3.960 0.006 0.000 0.210 169 G HA3 -0.168 3.795 3.960 0.006 0.000 0.210 169 G C 1.183 176.136 174.900 0.088 0.000 1.141 169 G CA 1.151 46.258 45.100 0.011 0.000 0.788 169 G HN 0.564 nan 8.290 nan 0.000 0.531 170 T N -4.231 110.410 114.554 0.145 0.000 3.023 170 T HA 0.197 4.551 4.350 0.006 0.000 0.253 170 T C 0.517 175.367 174.700 0.251 0.000 1.038 170 T CA -0.304 61.923 62.100 0.211 0.000 0.962 170 T CB -0.074 68.853 68.868 0.099 0.000 1.018 170 T HN 0.349 nan 8.240 nan 0.000 0.521 171 H N 0.756 119.878 119.070 0.087 0.000 2.673 171 H HA 0.521 5.079 4.556 0.005 0.000 0.293 171 H C -1.300 173.930 175.328 -0.164 0.000 1.065 171 H CA -1.049 54.949 56.048 -0.084 0.000 1.236 171 H CB 0.381 29.997 29.762 -0.243 0.000 1.389 171 H HN 0.506 nan 8.280 nan 0.000 0.481 172 Y N 2.636 122.763 120.300 -0.288 0.000 2.814 172 Y HA 0.310 4.862 4.550 0.004 0.000 0.348 172 Y C -1.887 173.891 175.900 -0.202 0.000 1.245 172 Y CA -1.199 56.664 58.100 -0.394 0.000 1.086 172 Y CB 0.611 38.884 38.460 -0.312 0.000 1.373 172 Y HN 0.616 nan 8.280 nan 0.000 0.451 173 N N -1.082 117.610 118.700 -0.014 0.000 3.439 173 N HA 0.323 5.066 4.740 0.006 0.000 0.313 173 N C -1.200 174.431 175.510 0.202 0.000 1.598 173 N CA -0.275 52.779 53.050 0.005 0.000 0.830 173 N CB 0.461 38.919 38.487 -0.050 0.000 1.849 173 N HN 0.720 nan 8.380 nan 0.000 0.598 174 D N -1.788 118.706 120.400 0.156 0.000 2.424 174 D HA 0.445 5.089 4.640 0.006 0.000 0.220 174 D C -0.226 176.184 176.300 0.184 0.000 1.150 174 D CA -0.407 53.717 54.000 0.208 0.000 0.831 174 D CB -0.078 40.809 40.800 0.146 0.000 0.981 174 D HN 0.714 nan 8.370 nan 0.000 0.500 175 A N -0.129 122.788 122.820 0.161 0.000 2.303 175 A HA 0.510 4.833 4.320 0.006 0.000 0.317 175 A C 0.056 177.766 177.584 0.211 0.000 1.149 175 A CA -0.824 51.291 52.037 0.131 0.000 0.822 175 A CB 0.948 19.988 19.000 0.066 0.000 1.131 175 A HN 0.443 nan 8.150 nan 0.000 0.493 176 C N 1.689 121.104 119.300 0.192 0.000 2.585 176 C HA 0.595 5.058 4.460 0.006 0.000 0.406 176 C C -0.075 174.993 174.990 0.130 0.000 1.312 176 C CA -0.084 59.072 59.018 0.231 0.000 1.924 176 C CB -1.968 25.932 27.740 0.267 0.000 2.578 176 C HN 0.762 nan 8.230 nan 0.000 0.580 177 C N 5.828 125.229 119.300 0.168 0.000 2.931 177 C HA 0.325 4.788 4.460 0.006 0.000 0.370 177 C C -0.755 174.399 174.990 0.273 0.000 1.071 177 C CA -0.693 58.522 59.018 0.327 0.000 1.266 177 C CB 0.960 28.821 27.740 0.201 0.000 1.691 177 C HN 0.859 nan 8.230 nan 0.000 0.511 178 F N 4.038 124.069 119.950 0.135 0.000 2.406 178 F HA 0.433 4.963 4.527 0.006 0.000 0.358 178 F C 0.024 175.813 175.800 -0.018 0.000 1.161 178 F CA 0.291 58.259 58.000 -0.054 0.000 1.185 178 F CB -0.172 38.700 39.000 -0.212 0.000 1.421 178 F HN 0.549 nan 8.300 nan 0.000 0.576 179 D N 3.623 123.825 120.400 -0.330 0.000 2.340 179 D HA 0.292 4.936 4.640 0.006 0.000 0.243 179 D C -1.631 174.512 176.300 -0.262 0.000 0.988 179 D CA -0.076 53.810 54.000 -0.190 0.000 0.959 179 D CB 1.566 42.331 40.800 -0.060 0.000 1.226 179 D HN 0.395 nan 8.370 nan 0.000 0.509 180 Y N 0.087 120.251 120.300 -0.226 0.000 2.307 180 Y HA 0.534 5.088 4.550 0.006 0.000 0.323 180 Y C -0.189 175.660 175.900 -0.085 0.000 1.100 180 Y CA -0.183 57.798 58.100 -0.199 0.000 1.140 180 Y CB 1.014 39.403 38.460 -0.119 0.000 1.159 180 Y HN 0.581 nan 8.280 nan 0.000 0.436 181 G N 4.104 112.512 108.800 -0.653 0.000 2.356 181 G HA2 -0.018 3.946 3.960 0.006 0.000 0.266 181 G HA3 -0.018 3.946 3.960 0.006 0.000 0.266 181 G C -1.704 173.014 174.900 -0.303 0.000 1.312 181 G CA -1.220 43.577 45.100 -0.504 0.000 0.922 181 G HN 0.577 nan 8.290 nan 0.000 0.480 182 N N 1.221 119.807 118.700 -0.191 0.000 2.497 182 N HA 0.618 5.362 4.740 0.006 0.000 0.268 182 N C 0.178 175.635 175.510 -0.088 0.000 1.171 182 N CA 0.963 53.941 53.050 -0.121 0.000 0.948 182 N CB 1.221 39.657 38.487 -0.084 0.000 1.069 182 N HN 1.157 nan 8.380 nan 0.000 0.460 183 A N 2.834 125.612 122.820 -0.070 0.000 2.535 183 A HA 0.513 4.836 4.320 0.006 0.000 0.296 183 A C -0.983 176.589 177.584 -0.021 0.000 1.248 183 A CA -0.628 51.383 52.037 -0.045 0.000 0.686 183 A CB 0.561 19.527 19.000 -0.058 0.000 1.315 183 A HN 0.583 nan 8.150 nan 0.000 0.460 184 E N 0.491 120.686 120.200 -0.008 0.000 2.373 184 E HA 0.342 4.695 4.350 0.006 0.000 0.267 184 E C 0.949 177.540 176.600 -0.015 0.000 1.032 184 E CA 0.602 57.004 56.400 0.002 0.000 0.889 184 E CB 0.675 30.370 29.700 -0.007 0.000 0.984 184 E HN 0.642 nan 8.360 nan 0.000 0.425 185 T N -1.912 112.637 114.554 -0.009 0.000 3.148 185 T HA -0.078 4.275 4.350 0.006 0.000 0.253 185 T C 1.264 175.950 174.700 -0.024 0.000 1.134 185 T CA 0.584 62.675 62.100 -0.015 0.000 1.051 185 T CB -0.065 68.798 68.868 -0.008 0.000 0.959 185 T HN 0.347 nan 8.240 nan 0.000 0.525 186 S N 0.094 115.775 115.700 -0.031 0.000 2.539 186 S HA 0.302 4.775 4.470 0.006 0.000 0.221 186 S C 0.927 175.495 174.600 -0.053 0.000 0.987 186 S CA 0.102 58.276 58.200 -0.043 0.000 0.929 186 S CB -0.269 62.902 63.200 -0.049 0.000 0.832 186 S HN 0.376 nan 8.310 nan 0.000 0.492 187 S N 1.027 116.698 115.700 -0.048 0.000 3.561 187 S HA -0.140 4.334 4.470 0.006 0.000 0.318 187 S C 0.342 174.912 174.600 -0.050 0.000 1.181 187 S CA 1.100 59.271 58.200 -0.048 0.000 0.916 187 S CB -2.609 60.553 63.200 -0.063 0.000 0.966 187 S HN 1.208 nan 8.310 nan 0.000 0.550 188 T N -1.868 112.651 114.554 -0.059 0.000 2.901 188 T HA 0.599 4.953 4.350 0.006 0.000 0.293 188 T C -1.072 173.583 174.700 -0.074 0.000 1.084 188 T CA -0.863 61.191 62.100 -0.076 0.000 1.008 188 T CB 1.968 70.779 68.868 -0.096 0.000 1.170 188 T HN -0.013 nan 8.240 nan 0.000 0.509 189 D N 1.680 122.033 120.400 -0.079 0.000 2.359 189 D HA 0.174 4.817 4.640 0.006 0.000 0.250 189 D C 1.287 177.507 176.300 -0.133 0.000 1.264 189 D CA -0.175 53.779 54.000 -0.077 0.000 0.911 189 D CB 0.651 41.423 40.800 -0.046 0.000 1.056 189 D HN 0.717 nan 8.370 nan 0.000 0.499 190 T N 0.924 115.358 114.554 -0.201 0.000 3.206 190 T HA 0.498 4.851 4.350 0.006 0.000 0.253 190 T C 0.867 175.242 174.700 -0.540 0.000 1.042 190 T CA 0.030 61.898 62.100 -0.386 0.000 0.931 190 T CB -0.250 68.307 68.868 -0.518 0.000 1.029 190 T HN 0.571 nan 8.240 nan 0.000 0.564 191 G N 0.690 109.343 108.800 -0.246 0.000 2.570 191 G HA2 0.391 4.355 3.960 0.006 0.000 0.686 191 G HA3 0.391 4.355 3.960 0.006 0.000 0.686 191 G C -0.205 174.726 174.900 0.052 0.000 1.257 191 G CA -0.651 44.384 45.100 -0.109 0.000 0.846 191 G HN 0.966 nan 8.290 nan 0.000 0.627 192 A N -0.171 122.620 122.820 -0.048 0.000 2.561 192 A HA 0.622 4.945 4.320 0.006 0.000 0.234 192 A C 2.111 179.589 177.584 -0.176 0.000 1.055 192 A CA 2.550 54.455 52.037 -0.220 0.000 0.756 192 A CB -0.126 18.445 19.000 -0.716 0.000 0.986 192 A HN 3.000 nan 8.150 nan 0.000 0.505 193 G N 0.749 109.503 108.800 -0.076 0.000 2.199 193 G HA2 -0.230 3.733 3.960 0.006 0.000 0.254 193 G HA3 -0.230 3.733 3.960 0.006 0.000 0.254 193 G C 0.535 175.349 174.900 -0.144 0.000 0.982 193 G CA 0.598 45.656 45.100 -0.071 0.000 0.632 193 G HN 1.005 nan 8.290 nan 0.000 0.529 194 H N -0.264 118.781 119.070 -0.042 0.000 2.538 194 H HA 0.470 5.029 4.556 0.006 0.000 0.286 194 H C 1.065 176.369 175.328 -0.039 0.000 1.035 194 H CA 0.819 56.842 56.048 -0.042 0.000 1.169 194 H CB 0.122 29.852 29.762 -0.053 0.000 1.417 194 H HN 0.393 nan 8.280 nan 0.000 0.567 195 M N 0.056 119.676 119.600 0.033 0.000 2.578 195 M HA 0.211 4.694 4.480 0.006 0.000 0.276 195 M C -1.135 175.151 176.300 -0.023 0.000 1.245 195 M CA -0.462 54.834 55.300 -0.007 0.000 0.871 195 M CB 3.886 36.472 32.600 -0.024 0.000 1.722 195 M HN -0.020 nan 8.290 nan 0.000 0.473 196 E N 1.469 121.644 120.200 -0.041 0.000 2.640 196 E HA 0.604 4.957 4.350 0.006 0.000 0.360 196 E C -2.175 174.399 176.600 -0.043 0.000 1.014 196 E CA -0.237 56.139 56.400 -0.039 0.000 0.757 196 E CB 1.211 30.896 29.700 -0.025 0.000 1.565 196 E HN 0.758 nan 8.360 nan 0.000 0.381 197 A N 3.768 126.570 122.820 -0.031 0.000 2.556 197 A HA 0.661 4.984 4.320 0.006 0.000 0.294 197 A C -0.710 176.910 177.584 0.060 0.000 1.091 197 A CA -0.730 51.291 52.037 -0.027 0.000 0.704 197 A CB 0.999 19.957 19.000 -0.069 0.000 1.300 197 A HN 0.521 nan 8.150 nan 0.000 0.406 198 I N 1.247 121.875 120.570 0.097 0.000 2.634 198 I HA 0.199 4.373 4.170 0.006 0.000 0.284 198 I C -0.450 175.791 176.117 0.207 0.000 1.124 198 I CA 0.394 61.807 61.300 0.188 0.000 1.417 198 I CB 0.543 38.684 38.000 0.235 0.000 1.396 198 I HN 0.695 nan 8.210 nan 0.000 0.571 199 Y N 7.222 127.606 120.300 0.140 0.000 2.442 199 Y HA 0.665 5.218 4.550 0.006 0.000 0.344 199 Y C -1.692 174.342 175.900 0.224 0.000 0.976 199 Y CA -1.187 57.003 58.100 0.150 0.000 1.040 199 Y CB 1.599 40.127 38.460 0.114 0.000 1.228 199 Y HN 0.432 nan 8.280 nan 0.000 0.451 200 L N 5.928 126.772 121.223 -0.633 0.000 2.441 200 L HA 0.951 5.295 4.340 0.006 0.000 0.270 200 L C -0.654 175.813 176.870 -0.672 0.000 0.973 200 L CA 0.269 54.872 54.840 -0.395 0.000 0.842 200 L CB 1.594 43.630 42.059 -0.038 0.000 1.239 200 L HN 0.930 nan 8.230 nan 0.000 0.406 201 G N 3.142 111.675 108.800 -0.444 0.000 2.317 201 G HA2 0.135 4.099 3.960 0.006 0.000 0.293 201 G HA3 0.135 4.099 3.960 0.006 0.000 0.293 201 G C -1.284 173.673 174.900 0.096 0.000 1.287 201 G CA -0.118 44.893 45.100 -0.148 0.000 0.850 201 G HN 0.796 nan 8.290 nan 0.000 0.515 202 N N -0.292 118.529 118.700 0.202 0.000 2.467 202 N HA 0.209 4.953 4.740 0.006 0.000 0.278 202 N C 0.242 176.039 175.510 0.478 0.000 1.306 202 N CA 0.323 53.455 53.050 0.137 0.000 0.905 202 N CB 1.079 39.447 38.487 -0.198 0.000 1.236 202 N HN 0.621 nan 8.380 nan 0.000 0.509 203 S N 0.530 116.562 115.700 0.555 0.000 2.562 203 S HA 0.144 4.617 4.470 0.006 0.000 0.281 203 S C 1.046 175.845 174.600 0.331 0.000 1.333 203 S CA 0.336 58.754 58.200 0.363 0.000 1.052 203 S CB 0.472 63.865 63.200 0.322 0.000 0.884 203 S HN 0.481 nan 8.310 nan 0.000 0.506 204 T N 0.645 115.259 114.554 0.101 0.000 3.170 204 T HA 0.176 4.529 4.350 0.006 0.000 0.288 204 T C 1.307 175.916 174.700 -0.152 0.000 0.992 204 T CA 0.071 62.126 62.100 -0.074 0.000 0.909 204 T CB -0.282 68.349 68.868 -0.396 0.000 1.133 204 T HN 0.551 nan 8.240 nan 0.000 0.530 205 T N 1.151 115.554 114.554 -0.252 0.000 2.803 205 T HA -0.005 4.348 4.350 0.006 0.000 0.269 205 T C 0.718 174.979 174.700 -0.732 0.000 1.052 205 T CA 1.047 62.767 62.100 -0.634 0.000 1.136 205 T CB -0.105 68.054 68.868 -1.181 0.000 0.864 205 T HN 0.545 nan 8.240 nan 0.000 0.467 206 W N 0.188 121.433 121.300 -0.092 0.000 4.462 206 W HA 0.549 5.212 4.660 0.005 0.000 0.607 206 W C 1.231 177.693 176.519 -0.095 0.000 3.451 206 W CA -0.581 56.669 57.345 -0.157 0.000 1.143 206 W CB -0.711 28.575 29.460 -0.291 0.000 2.136 206 W HN 0.098 nan 8.180 nan 0.000 0.356 207 G N 0.119 108.988 108.800 0.114 0.000 2.528 207 G HA2 0.509 4.472 3.960 0.006 0.000 0.289 207 G HA3 0.509 4.472 3.960 0.006 0.000 0.289 207 G C -1.830 173.115 174.900 0.076 0.000 1.192 207 G CA -0.087 45.010 45.100 -0.005 0.000 0.921 207 G HN 0.367 nan 8.290 nan 0.000 0.512 208 Y N -2.667 117.444 120.300 -0.316 0.000 2.662 208 Y HA 0.656 5.209 4.550 0.005 0.000 0.334 208 Y C 0.184 175.504 175.900 -0.967 0.000 1.185 208 Y CA -0.989 56.622 58.100 -0.814 0.000 1.074 208 Y CB 0.526 38.489 38.460 -0.828 0.000 1.330 208 Y HN 0.910 nan 8.280 nan 0.000 0.458 209 G N 0.563 108.263 108.800 -1.834 0.000 2.736 209 G HA2 0.692 4.655 3.960 0.006 0.000 0.229 209 G HA3 0.692 4.655 3.960 0.006 0.000 0.229 209 G C -0.877 173.862 174.900 -0.268 0.000 1.380 209 G CA -0.653 43.819 45.100 -1.046 0.000 1.040 209 G HN 1.117 nan 8.290 nan 0.000 0.568 210 A N -1.925 120.975 122.820 0.134 0.000 2.286 210 A HA 0.747 5.070 4.320 0.006 0.000 0.286 210 A C 1.015 178.929 177.584 0.550 0.000 1.097 210 A CA 0.885 53.152 52.037 0.382 0.000 0.821 210 A CB -0.089 19.038 19.000 0.212 0.000 1.076 210 A HN 2.607 nan 8.150 nan 0.000 0.490 211 G N 0.628 109.668 108.800 0.401 0.000 2.642 211 G HA2 -0.175 3.788 3.960 0.006 0.000 0.231 211 G HA3 -0.175 3.788 3.960 0.006 0.000 0.231 211 G C -0.008 175.104 174.900 0.354 0.000 1.338 211 G CA 0.284 45.563 45.100 0.298 0.000 0.883 211 G HN 0.713 nan 8.290 nan 0.000 0.570 212 D N 1.682 122.160 120.400 0.131 0.000 2.349 212 D HA 0.391 5.034 4.640 0.006 0.000 0.215 212 D C 1.627 177.741 176.300 -0.310 0.000 1.016 212 D CA 2.140 56.156 54.000 0.026 0.000 0.870 212 D CB 0.109 40.903 40.800 -0.010 0.000 0.917 212 D HN 1.827 nan 8.370 nan 0.000 0.524 213 G N 1.762 110.187 108.800 -0.625 0.000 2.698 213 G HA2 -0.179 3.784 3.960 0.006 0.000 0.225 213 G HA3 -0.179 3.784 3.960 0.006 0.000 0.225 213 G C -2.643 171.706 174.900 -0.919 0.000 1.345 213 G CA -0.707 43.487 45.100 -1.510 0.000 0.871 213 G HN 0.013 nan 8.290 nan 0.000 0.540 214 P HA 0.414 nan 4.420 nan 0.000 0.275 214 P C -0.517 176.225 177.300 -0.929 0.000 1.266 214 P CA -0.104 62.244 63.100 -1.254 0.000 0.793 214 P CB 0.605 31.467 31.700 -1.397 0.000 1.074 215 W N -0.374 120.890 121.300 -0.060 0.000 2.844 215 W HA 0.452 5.116 4.660 0.006 0.000 0.340 215 W C -0.267 176.334 176.519 0.137 0.000 1.093 215 W CA -0.622 56.751 57.345 0.047 0.000 1.212 215 W CB 1.316 30.848 29.460 0.121 0.000 1.422 215 W HN 0.138 nan 8.180 nan 0.000 0.515 216 I N 3.555 124.361 120.570 0.393 0.000 2.352 216 I HA 0.232 4.405 4.170 0.006 0.000 0.290 216 I C 0.292 176.672 176.117 0.437 0.000 1.036 216 I CA 0.146 61.669 61.300 0.373 0.000 1.336 216 I CB 0.428 38.651 38.000 0.371 0.000 1.407 216 I HN 0.166 nan 8.210 nan 0.000 0.497 217 M N 5.450 125.330 119.600 0.468 0.000 2.719 217 M HA 0.551 5.035 4.480 0.006 0.000 0.291 217 M C -1.096 175.403 176.300 0.331 0.000 1.264 217 M CA -1.043 54.493 55.300 0.394 0.000 0.811 217 M CB 2.711 35.506 32.600 0.325 0.000 1.756 217 M HN 0.087 nan 8.290 nan 0.000 0.464 218 V N 0.828 120.883 119.914 0.234 0.000 2.384 218 V HA 0.231 4.355 4.120 0.006 0.000 0.287 218 V C -0.858 175.220 176.094 -0.028 0.000 1.020 218 V CA -0.630 61.741 62.300 0.117 0.000 0.850 218 V CB 1.479 33.332 31.823 0.050 0.000 0.987 218 V HN 0.670 nan 8.190 nan 0.000 0.436 219 D N 5.134 125.513 120.400 -0.035 0.000 2.339 219 D HA 0.316 4.960 4.640 0.006 0.000 0.241 219 D C 0.394 176.625 176.300 -0.115 0.000 1.183 219 D CA -0.059 53.853 54.000 -0.147 0.000 0.859 219 D CB 1.262 41.992 40.800 -0.118 0.000 1.067 219 D HN 0.485 nan 8.370 nan 0.000 0.484 220 M N 2.148 121.682 119.600 -0.111 0.000 2.475 220 M HA 0.120 4.603 4.480 0.006 0.000 0.283 220 M C -0.279 176.099 176.300 0.129 0.000 1.165 220 M CA -0.375 54.938 55.300 0.023 0.000 0.976 220 M CB 0.162 32.788 32.600 0.043 0.000 1.428 220 M HN 0.304 nan 8.290 nan 0.000 0.495 221 E N 1.612 121.785 120.200 -0.044 0.000 7.597 221 E HA -0.194 4.159 4.350 0.006 0.000 0.442 221 E C -0.266 176.286 176.600 -0.081 0.000 0.437 221 E CA 0.565 56.922 56.400 -0.073 0.000 0.811 221 E CB -0.667 29.046 29.700 0.022 0.000 0.962 221 E HN 0.486 nan 8.360 nan 0.000 0.262 222 N N 1.131 119.692 118.700 -0.231 0.000 2.708 222 N HA -0.253 4.490 4.740 0.006 0.000 0.251 222 N C -1.044 174.231 175.510 -0.392 0.000 1.123 222 N CA 1.687 54.621 53.050 -0.193 0.000 0.739 222 N CB -1.504 36.988 38.487 0.008 0.000 1.113 222 N HN 0.652 nan 8.380 nan 0.000 0.561 223 N N -1.063 117.150 118.700 -0.811 0.000 4.091 223 N HA 0.242 4.985 4.740 0.006 0.000 0.196 223 N C -1.596 173.310 175.510 -1.006 0.000 1.048 223 N CA -0.540 51.900 53.050 -1.016 0.000 1.120 223 N CB 1.133 38.972 38.487 -1.081 0.000 1.637 223 N HN -0.057 nan 8.380 nan 0.000 0.727 224 L N 2.782 123.490 121.223 -0.859 0.000 2.287 224 L HA 0.574 4.917 4.340 0.006 0.000 0.287 224 L C -1.012 175.544 176.870 -0.522 0.000 1.022 224 L CA -0.500 54.005 54.840 -0.558 0.000 0.814 224 L CB 0.552 42.339 42.059 -0.454 0.000 1.217 224 L HN 0.406 nan 8.230 nan 0.000 0.420 225 F N 0.863 120.676 119.950 -0.228 0.000 2.415 225 F HA 0.205 4.735 4.527 0.005 0.000 0.348 225 F C 1.195 177.006 175.800 0.018 0.000 1.119 225 F CA -0.384 57.508 58.000 -0.180 0.000 1.069 225 F CB 1.954 40.703 39.000 -0.420 0.000 1.124 225 F HN 0.489 nan 8.300 nan 0.000 0.472 226 S N 0.398 116.206 115.700 0.180 0.000 2.539 226 S HA 0.645 5.118 4.470 0.006 0.000 0.221 226 S C 0.554 175.197 174.600 0.071 0.000 0.987 226 S CA 0.169 58.429 58.200 0.100 0.000 0.929 226 S CB 0.112 63.230 63.200 -0.138 0.000 0.832 226 S HN 0.911 nan 8.310 nan 0.000 0.492 227 G N 0.061 108.919 108.800 0.097 0.000 2.348 227 G HA2 0.535 4.498 3.960 0.006 0.000 0.296 227 G HA3 0.535 4.498 3.960 0.006 0.000 0.296 227 G C 0.436 175.213 174.900 -0.206 0.000 1.258 227 G CA -0.148 44.822 45.100 -0.217 0.000 0.868 227 G HN 0.395 nan 8.290 nan 0.000 0.488 228 A N -0.927 121.748 122.820 -0.242 0.000 1.969 228 A HA 0.195 4.518 4.320 0.006 0.000 0.218 228 A C 0.811 178.451 177.584 0.092 0.000 1.169 228 A CA 1.761 53.774 52.037 -0.041 0.000 0.635 228 A CB -0.418 18.657 19.000 0.125 0.000 0.810 228 A HN 0.505 nan 8.150 nan 0.000 0.445 229 D N 0.098 120.587 120.400 0.149 0.000 2.253 229 D HA 0.344 4.987 4.640 0.006 0.000 0.249 229 D C -0.305 176.198 176.300 0.338 0.000 1.049 229 D CA -0.292 53.877 54.000 0.283 0.000 0.929 229 D CB 0.697 41.598 40.800 0.167 0.000 1.176 229 D HN 0.353 nan 8.370 nan 0.000 0.437 230 E N -0.095 120.310 120.200 0.342 0.000 2.373 230 E HA 0.383 4.736 4.350 0.006 0.000 0.267 230 E C 0.780 177.390 176.600 0.016 0.000 1.032 230 E CA 0.127 56.559 56.400 0.053 0.000 0.889 230 E CB 0.749 30.268 29.700 -0.302 0.000 0.984 230 E HN 0.614 nan 8.360 nan 0.000 0.425 231 G N 2.196 110.966 108.800 -0.050 0.000 2.496 231 G HA2 -0.334 3.629 3.960 0.006 0.000 0.243 231 G HA3 -0.334 3.629 3.960 0.006 0.000 0.243 231 G C -0.920 173.841 174.900 -0.231 0.000 1.176 231 G CA -0.042 45.040 45.100 -0.030 0.000 0.940 231 G HN 0.567 nan 8.290 nan 0.000 0.573 232 Y N 3.488 123.449 120.300 -0.565 0.000 2.511 232 Y HA 0.532 5.085 4.550 0.005 0.000 0.332 232 Y C 0.322 175.956 175.900 -0.443 0.000 1.177 232 Y CA 0.169 57.714 58.100 -0.925 0.000 1.422 232 Y CB 0.491 38.438 38.460 -0.856 0.000 1.271 232 Y HN 0.505 nan 8.280 nan 0.000 0.550 233 N N 3.750 121.755 118.700 -1.159 0.000 2.571 233 N HA 0.039 4.783 4.740 0.006 0.000 0.286 233 N C 0.150 175.071 175.510 -0.982 0.000 1.138 233 N CA 0.203 52.764 53.050 -0.816 0.000 0.859 233 N CB 1.809 40.075 38.487 -0.367 0.000 1.414 233 N HN 0.758 nan 8.380 nan 0.000 0.529 234 S N 0.145 115.266 115.700 -0.964 0.000 2.440 234 S HA -0.117 4.356 4.470 0.006 0.000 0.238 234 S C 1.832 176.291 174.600 -0.235 0.000 1.010 234 S CA 1.246 59.138 58.200 -0.513 0.000 0.972 234 S CB -0.194 62.898 63.200 -0.179 0.000 0.774 234 S HN 0.600 nan 8.310 nan 0.000 0.501 235 G N 0.844 109.531 108.800 -0.189 0.000 2.509 235 G HA2 -0.044 3.920 3.960 0.006 0.000 0.218 235 G HA3 -0.044 3.920 3.960 0.006 0.000 0.218 235 G C 0.153 175.014 174.900 -0.065 0.000 1.124 235 G CA 0.419 45.478 45.100 -0.068 0.000 0.776 235 G HN 0.516 nan 8.290 nan 0.000 0.547 236 D N 0.975 121.294 120.400 -0.135 0.000 2.396 236 D HA 0.327 4.971 4.640 0.006 0.000 0.225 236 D C -2.104 174.111 176.300 -0.142 0.000 1.121 236 D CA -2.279 51.636 54.000 -0.142 0.000 0.853 236 D CB 1.893 42.653 40.800 -0.068 0.000 1.043 236 D HN 0.093 nan 8.370 nan 0.000 0.500 237 P HA 0.160 nan 4.420 nan 0.000 0.278 237 P C -0.445 176.886 177.300 0.051 0.000 1.258 237 P CA -0.610 62.419 63.100 -0.118 0.000 0.811 237 P CB 0.944 32.485 31.700 -0.266 0.000 1.063 238 S N 0.829 116.578 115.700 0.082 0.000 2.564 238 S HA 0.299 4.772 4.470 0.006 0.000 0.278 238 S C 0.435 174.916 174.600 -0.199 0.000 1.333 238 S CA -0.177 57.944 58.200 -0.132 0.000 1.048 238 S CB -0.349 62.749 63.200 -0.170 0.000 0.900 238 S HN 0.446 nan 8.310 nan 0.000 0.505 239 I N 2.722 123.137 120.570 -0.260 0.000 2.497 239 I HA 0.268 4.442 4.170 0.006 0.000 0.284 239 I C 0.149 176.069 176.117 -0.329 0.000 1.060 239 I CA -0.127 61.012 61.300 -0.269 0.000 1.071 239 I CB 1.217 39.199 38.000 -0.030 0.000 1.216 239 I HN 0.674 nan 8.210 nan 0.000 0.442 240 S N 4.629 120.070 115.700 -0.431 0.000 2.754 240 S HA 0.308 4.781 4.470 0.006 0.000 0.247 240 S C -0.236 174.260 174.600 -0.174 0.000 1.031 240 S CA -0.434 57.602 58.200 -0.273 0.000 1.014 240 S CB -0.438 62.639 63.200 -0.204 0.000 0.918 240 S HN 0.533 nan 8.310 nan 0.000 0.519 241 Y N 2.161 122.465 120.300 0.006 0.000 2.683 241 Y HA 0.305 4.860 4.550 0.008 0.000 0.340 241 Y C 1.910 177.796 175.900 -0.023 0.000 1.245 241 Y CA -0.706 57.406 58.100 0.018 0.000 1.485 241 Y CB 0.372 38.866 38.460 0.057 0.000 1.328 241 Y HN 0.152 nan 8.280 nan 0.000 0.603 242 R N 1.229 121.790 120.500 0.102 0.000 2.127 242 R HA -0.062 4.282 4.340 0.006 0.000 0.238 242 R C -0.884 175.145 176.300 -0.452 0.000 1.134 242 R CA 1.337 57.327 56.100 -0.184 0.000 0.975 242 R CB -0.343 29.807 30.300 -0.251 0.000 0.865 242 R HN 0.490 nan 8.270 nan 0.000 0.447 243 F N -0.600 119.419 119.950 0.115 0.000 2.496 243 F HA 0.406 4.932 4.527 -0.000 0.000 0.341 243 F C -0.751 175.088 175.800 0.065 0.000 1.134 243 F CA -1.095 56.916 58.000 0.018 0.000 0.968 243 F CB 2.045 40.966 39.000 -0.132 0.000 1.205 243 F HN -0.390 nan 8.300 nan 0.000 0.436 244 V N 2.270 122.321 119.914 0.229 0.000 2.513 244 V HA 0.505 4.629 4.120 0.006 0.000 0.299 244 V C -0.146 176.049 176.094 0.169 0.000 1.035 244 V CA -0.634 61.799 62.300 0.222 0.000 0.889 244 V CB 2.167 34.112 31.823 0.204 0.000 0.988 244 V HN 0.711 nan 8.190 nan 0.000 0.440 245 T N 4.397 119.042 114.554 0.152 0.000 2.743 245 T HA 0.632 4.986 4.350 0.006 0.000 0.292 245 T C 0.000 174.805 174.700 0.174 0.000 0.972 245 T CA -0.183 62.001 62.100 0.140 0.000 0.967 245 T CB 1.129 70.030 68.868 0.055 0.000 0.926 245 T HN 0.886 nan 8.240 nan 0.000 0.459 246 A N 2.926 125.880 122.820 0.224 0.000 2.273 246 A HA 0.809 5.133 4.320 0.006 0.000 0.315 246 A C -0.057 177.684 177.584 0.261 0.000 1.256 246 A CA -0.827 51.349 52.037 0.231 0.000 0.851 246 A CB 0.584 19.730 19.000 0.244 0.000 1.172 246 A HN 0.952 nan 8.150 nan 0.000 0.508 247 A N 2.660 125.601 122.820 0.203 0.000 2.319 247 A HA 0.706 5.029 4.320 0.006 0.000 0.310 247 A C -0.798 176.888 177.584 0.171 0.000 1.152 247 A CA -0.423 51.739 52.037 0.208 0.000 0.783 247 A CB 1.034 20.114 19.000 0.133 0.000 1.184 247 A HN 1.032 nan 8.150 nan 0.000 0.474 248 V N 3.141 123.165 119.914 0.184 0.000 2.876 248 V HA 0.697 4.821 4.120 0.006 0.000 0.312 248 V C -0.419 175.743 176.094 0.113 0.000 1.085 248 V CA -0.655 61.754 62.300 0.182 0.000 0.945 248 V CB 2.271 34.228 31.823 0.223 0.000 1.017 248 V HN 1.048 nan 8.190 nan 0.000 0.428 249 K N 1.934 122.400 120.400 0.111 0.000 2.532 249 K HA 0.893 5.216 4.320 0.006 0.000 0.265 249 K C -0.679 176.085 176.600 0.274 0.000 0.948 249 K CA -0.908 55.380 56.287 0.002 0.000 0.842 249 K CB 2.779 35.000 32.500 -0.465 0.000 1.392 249 K HN 0.915 nan 8.250 nan 0.000 0.436 250 G N 0.062 109.078 108.800 0.360 0.000 2.731 250 G HA2 0.694 4.657 3.960 0.006 0.000 0.298 250 G HA3 0.694 4.657 3.960 0.006 0.000 0.298 250 G C -1.093 174.070 174.900 0.439 0.000 1.424 250 G CA -0.484 44.903 45.100 0.480 0.000 1.029 250 G HN 0.808 nan 8.290 nan 0.000 0.518 251 G N -0.642 108.325 108.800 0.278 0.000 3.021 251 G HA2 0.766 4.729 3.960 0.006 0.000 0.290 251 G HA3 0.766 4.729 3.960 0.006 0.000 0.290 251 G C -0.224 174.685 174.900 0.015 0.000 1.291 251 G CA 0.110 45.252 45.100 0.071 0.000 0.834 251 G HN 1.545 nan 8.290 nan 0.000 0.564 252 A N 0.185 122.984 122.820 -0.034 0.000 2.496 252 A HA 0.433 4.756 4.320 0.006 0.000 0.278 252 A C 0.749 178.324 177.584 -0.014 0.000 1.137 252 A CA 1.217 53.242 52.037 -0.020 0.000 0.805 252 A CB -0.661 18.320 19.000 -0.032 0.000 1.077 252 A HN 1.399 nan 8.150 nan 0.000 0.513 253 D N 0.374 120.792 120.400 0.030 0.000 2.708 253 D HA -0.184 4.459 4.640 0.006 0.000 0.236 253 D C 0.046 176.403 176.300 0.095 0.000 1.146 253 D CA 2.096 56.134 54.000 0.064 0.000 0.662 253 D CB -1.123 39.696 40.800 0.031 0.000 1.059 253 D HN 1.009 nan 8.370 nan 0.000 0.428 254 K N -0.437 120.049 120.400 0.144 0.000 2.562 254 K HA 0.642 4.965 4.320 0.006 0.000 0.267 254 K C -0.946 175.901 176.600 0.411 0.000 0.938 254 K CA -1.076 55.309 56.287 0.162 0.000 0.840 254 K CB 1.642 34.076 32.500 -0.110 0.000 1.390 254 K HN 0.156 nan 8.250 nan 0.000 0.428 255 W N -0.077 121.354 121.300 0.219 0.000 2.989 255 W HA 0.769 5.432 4.660 0.006 0.000 0.344 255 W C -2.181 174.551 176.519 0.355 0.000 1.233 255 W CA -0.809 56.728 57.345 0.320 0.000 1.187 255 W CB 0.851 30.432 29.460 0.202 0.000 1.443 255 W HN 0.944 nan 8.180 nan 0.000 0.573 256 A N 1.342 124.383 122.820 0.368 0.000 2.612 256 A HA 0.834 5.158 4.320 0.006 0.000 0.293 256 A C -2.102 175.618 177.584 0.226 0.000 1.075 256 A CA -0.938 51.165 52.037 0.110 0.000 0.680 256 A CB 1.714 20.738 19.000 0.040 0.000 1.279 256 A HN 0.614 nan 8.150 nan 0.000 0.411 257 I N 1.054 121.719 120.570 0.158 0.000 2.466 257 I HA 0.513 4.687 4.170 0.006 0.000 0.289 257 I C -0.267 175.877 176.117 0.044 0.000 1.026 257 I CA -0.375 61.053 61.300 0.214 0.000 1.078 257 I CB 2.025 40.234 38.000 0.348 0.000 1.249 257 I HN 0.673 nan 8.210 nan 0.000 0.429 258 R N 4.029 124.516 120.500 -0.023 0.000 2.628 258 R HA 0.774 5.118 4.340 0.006 0.000 0.288 258 R C -0.544 175.635 176.300 -0.202 0.000 0.980 258 R CA -0.868 55.095 56.100 -0.230 0.000 0.891 258 R CB 2.597 32.815 30.300 -0.137 0.000 1.188 258 R HN 0.771 nan 8.270 nan 0.000 0.450 259 G N 0.414 108.945 108.800 -0.449 0.000 2.619 259 G HA2 0.827 4.790 3.960 0.006 0.000 0.296 259 G HA3 0.827 4.790 3.960 0.006 0.000 0.296 259 G C -1.595 173.303 174.900 -0.004 0.000 1.334 259 G CA -0.485 44.569 45.100 -0.075 0.000 0.934 259 G HN 0.685 nan 8.290 nan 0.000 0.476 260 A N 0.367 123.265 122.820 0.130 0.000 2.586 260 A HA 0.701 5.025 4.320 0.006 0.000 0.290 260 A C -1.174 176.477 177.584 0.111 0.000 1.086 260 A CA -0.789 51.312 52.037 0.107 0.000 0.665 260 A CB 1.500 20.495 19.000 -0.007 0.000 1.279 260 A HN 0.794 nan 8.150 nan 0.000 0.423 261 N N 0.778 119.390 118.700 -0.147 0.000 2.411 261 N HA 0.371 5.114 4.740 0.006 0.000 0.259 261 N C 0.976 176.402 175.510 -0.140 0.000 1.103 261 N CA 0.413 53.221 53.050 -0.404 0.000 0.954 261 N CB 1.493 39.404 38.487 -0.960 0.000 1.085 261 N HN 0.828 nan 8.380 nan 0.000 0.485 262 A N 3.510 126.321 122.820 -0.015 0.000 2.178 262 A HA 0.014 4.338 4.320 0.006 0.000 0.218 262 A C 1.698 179.252 177.584 -0.051 0.000 1.157 262 A CA 1.526 53.546 52.037 -0.028 0.000 0.689 262 A CB -0.309 18.671 19.000 -0.032 0.000 0.787 262 A HN 0.731 nan 8.150 nan 0.000 0.465 263 A N -1.824 120.971 122.820 -0.042 0.000 2.267 263 A HA 0.509 4.832 4.320 0.006 0.000 0.213 263 A C 0.830 178.371 177.584 -0.071 0.000 1.192 263 A CA 0.888 52.898 52.037 -0.045 0.000 0.851 263 A CB -0.052 18.962 19.000 0.023 0.000 0.881 263 A HN 0.790 nan 8.150 nan 0.000 0.494 264 S N -2.271 113.364 115.700 -0.109 0.000 2.578 264 S HA 0.524 4.997 4.470 0.006 0.000 0.285 264 S C -0.193 174.336 174.600 -0.117 0.000 1.126 264 S CA 0.649 58.787 58.200 -0.104 0.000 0.878 264 S CB 0.411 63.553 63.200 -0.095 0.000 1.091 264 S HN 2.219 nan 8.310 nan 0.000 0.450 265 G N 2.656 111.405 108.800 -0.085 0.000 2.660 265 G HA2 0.051 4.014 3.960 0.006 0.000 0.215 265 G HA3 0.051 4.014 3.960 0.006 0.000 0.215 265 G C -0.101 174.756 174.900 -0.071 0.000 1.345 265 G CA 0.041 45.097 45.100 -0.073 0.000 0.877 265 G HN 2.128 nan 8.290 nan 0.000 0.549 266 S N -1.097 114.569 115.700 -0.057 0.000 2.722 266 S HA 0.804 5.278 4.470 0.006 0.000 0.292 266 S C 0.251 174.818 174.600 -0.056 0.000 1.135 266 S CA -0.755 57.410 58.200 -0.058 0.000 1.003 266 S CB 1.728 64.900 63.200 -0.048 0.000 1.067 266 S HN 0.968 nan 8.310 nan 0.000 0.546 267 L N 1.726 122.904 121.223 -0.074 0.000 2.350 267 L HA 0.436 4.779 4.340 0.006 0.000 0.275 267 L C 0.135 176.934 176.870 -0.117 0.000 1.099 267 L CA -0.263 54.519 54.840 -0.097 0.000 0.808 267 L CB 1.470 43.464 42.059 -0.109 0.000 1.149 267 L HN 0.693 nan 8.230 nan 0.000 0.442 268 S N 0.456 116.039 115.700 -0.195 0.000 2.501 268 S HA 0.390 4.863 4.470 0.006 0.000 0.301 268 S C -0.321 174.024 174.600 -0.425 0.000 1.096 268 S CA -0.640 57.441 58.200 -0.199 0.000 1.063 268 S CB 1.782 64.964 63.200 -0.030 0.000 1.042 268 S HN 0.528 nan 8.310 nan 0.000 0.494 269 T N 3.525 117.945 114.554 -0.223 0.000 2.729 269 T HA 0.204 4.557 4.350 0.006 0.000 0.296 269 T C 0.056 174.732 174.700 -0.040 0.000 0.928 269 T CA -0.086 61.896 62.100 -0.196 0.000 1.045 269 T CB 0.031 68.829 68.868 -0.117 0.000 0.902 269 T HN 0.503 nan 8.240 nan 0.000 0.500 270 Y N 1.768 122.087 120.300 0.031 0.000 2.476 270 Y HA 0.305 4.857 4.550 0.003 0.000 0.283 270 Y C 0.332 176.264 175.900 0.053 0.000 1.109 270 Y CA -0.682 57.450 58.100 0.053 0.000 1.246 270 Y CB 0.066 38.589 38.460 0.105 0.000 1.068 270 Y HN 0.674 nan 8.280 nan 0.000 0.552 271 Y N -0.942 119.352 120.300 -0.011 0.000 2.521 271 Y HA 0.538 5.091 4.550 0.005 0.000 0.332 271 Y C -1.183 174.529 175.900 -0.314 0.000 1.121 271 Y CA -1.384 56.584 58.100 -0.220 0.000 1.037 271 Y CB 1.860 40.071 38.460 -0.414 0.000 1.330 271 Y HN -0.299 nan 8.280 nan 0.000 0.452 272 S N 3.666 118.569 115.700 -1.327 0.000 2.653 272 S HA 0.786 5.260 4.470 0.006 0.000 0.268 272 S C -0.787 173.179 174.600 -1.057 0.000 1.153 272 S CA 0.362 58.041 58.200 -0.867 0.000 1.036 272 S CB 0.454 63.417 63.200 -0.395 0.000 1.103 272 S HN 1.658 nan 8.310 nan 0.000 0.466 273 G N 2.363 110.673 108.800 -0.818 0.000 2.336 273 G HA2 0.629 4.592 3.960 0.006 0.000 0.286 273 G HA3 0.629 4.592 3.960 0.006 0.000 0.286 273 G C -0.432 174.437 174.900 -0.052 0.000 1.269 273 G CA -0.007 44.845 45.100 -0.414 0.000 0.873 273 G HN 1.249 nan 8.290 nan 0.000 0.494 274 A N -0.265 122.607 122.820 0.085 0.000 2.366 274 A HA 0.667 4.990 4.320 0.006 0.000 0.250 274 A C 0.874 178.704 177.584 0.410 0.000 1.099 274 A CA -0.099 52.051 52.037 0.187 0.000 0.794 274 A CB 0.156 19.217 19.000 0.102 0.000 1.056 274 A HN 0.638 nan 8.150 nan 0.000 0.499 275 R N 0.006 120.708 120.500 0.337 0.000 2.738 275 R HA 0.198 4.541 4.340 0.006 0.000 0.268 275 R C -2.491 173.857 176.300 0.080 0.000 1.062 275 R CA -1.397 54.840 56.100 0.228 0.000 1.158 275 R CB -0.794 29.545 30.300 0.065 0.000 1.046 275 R HN 0.424 nan 8.270 nan 0.000 0.493 276 P HA -0.054 nan 4.420 nan 0.000 0.265 276 P C -0.314 176.964 177.300 -0.037 0.000 1.193 276 P CA 0.202 63.168 63.100 -0.222 0.000 0.765 276 P CB 0.341 31.517 31.700 -0.875 0.000 0.823 277 D N 3.126 123.413 120.400 -0.189 0.000 2.671 277 D HA 0.092 4.735 4.640 0.006 0.000 0.228 277 D C -1.022 174.984 176.300 -0.491 0.000 1.102 277 D CA 0.256 54.099 54.000 -0.261 0.000 1.044 277 D CB -0.995 39.655 40.800 -0.250 0.000 1.113 277 D HN 0.207 nan 8.370 nan 0.000 0.480 278 Y N -0.557 119.846 120.300 0.171 0.000 2.553 278 Y HA 0.349 4.902 4.550 0.005 0.000 0.347 278 Y C 0.724 176.725 175.900 0.168 0.000 1.019 278 Y CA -1.285 56.946 58.100 0.218 0.000 1.032 278 Y CB 1.393 40.075 38.460 0.370 0.000 1.284 278 Y HN -0.200 nan 8.280 nan 0.000 0.466 279 S N 1.138 116.965 115.700 0.213 0.000 2.546 279 S HA 0.327 4.801 4.470 0.006 0.000 0.290 279 S C 1.053 175.581 174.600 -0.120 0.000 1.290 279 S CA 1.134 59.364 58.200 0.050 0.000 1.069 279 S CB 0.037 63.258 63.200 0.036 0.000 0.846 279 S HN 1.194 nan 8.310 nan 0.000 0.495 280 G N 2.062 110.765 108.800 -0.161 0.000 2.213 280 G HA2 -0.264 3.699 3.960 0.006 0.000 0.236 280 G HA3 -0.264 3.699 3.960 0.006 0.000 0.236 280 G C 0.364 175.016 174.900 -0.413 0.000 0.991 280 G CA 0.064 44.976 45.100 -0.314 0.000 0.629 280 G HN 0.701 nan 8.290 nan 0.000 0.517 281 Y N 0.467 120.775 120.300 0.013 0.000 2.462 281 Y HA 0.463 5.017 4.550 0.006 0.000 0.261 281 Y C 1.166 177.029 175.900 -0.060 0.000 1.146 281 Y CA 0.220 58.294 58.100 -0.043 0.000 1.283 281 Y CB 0.649 39.066 38.460 -0.072 0.000 1.090 281 Y HN 0.308 nan 8.280 nan 0.000 0.526 282 N N 1.012 119.748 118.700 0.060 0.000 2.572 282 N HA 0.241 4.984 4.740 0.006 0.000 0.287 282 N C -2.972 172.539 175.510 0.001 0.000 1.136 282 N CA -1.405 51.663 53.050 0.031 0.000 0.900 282 N CB 1.377 39.891 38.487 0.045 0.000 1.484 282 N HN -0.192 nan 8.380 nan 0.000 0.526 283 P HA 0.308 nan 4.420 nan 0.000 0.274 283 P C -0.353 176.920 177.300 -0.044 0.000 1.246 283 P CA -0.449 62.638 63.100 -0.020 0.000 0.795 283 P CB 0.726 32.410 31.700 -0.027 0.000 1.006 284 M N 0.282 119.855 119.600 -0.045 0.000 2.197 284 M HA 0.135 4.618 4.480 0.006 0.000 0.305 284 M C 0.453 176.661 176.300 -0.153 0.000 1.162 284 M CA 0.228 55.479 55.300 -0.082 0.000 1.099 284 M CB 0.369 32.940 32.600 -0.047 0.000 1.430 284 M HN 0.301 nan 8.290 nan 0.000 0.481 285 S N 0.674 116.207 115.700 -0.278 0.000 2.474 285 S HA 0.244 4.718 4.470 0.006 0.000 0.224 285 S C -0.335 174.035 174.600 -0.383 0.000 1.209 285 S CA -0.668 57.283 58.200 -0.414 0.000 1.212 285 S CB 0.117 62.834 63.200 -0.805 0.000 1.137 285 S HN 0.452 nan 8.310 nan 0.000 0.446 286 K N 1.492 121.782 120.400 -0.184 0.000 2.436 286 K HA 0.095 4.418 4.320 0.006 0.000 0.275 286 K C 0.690 177.251 176.600 -0.065 0.000 0.999 286 K CA 0.242 56.468 56.287 -0.102 0.000 0.980 286 K CB 0.652 33.115 32.500 -0.061 0.000 0.919 286 K HN 0.405 nan 8.250 nan 0.000 0.484 287 E N 0.835 121.020 120.200 -0.025 0.000 2.447 287 E HA 0.056 4.410 4.350 0.006 0.000 0.204 287 E C 0.903 177.496 176.600 -0.013 0.000 0.977 287 E CA 0.345 56.744 56.400 -0.000 0.000 0.950 287 E CB 0.595 30.318 29.700 0.037 0.000 0.975 287 E HN 0.979 nan 8.360 nan 0.000 0.496 288 G N 1.628 110.412 108.800 -0.025 0.000 2.175 288 G HA2 -0.303 3.661 3.960 0.006 0.000 0.244 288 G HA3 -0.303 3.661 3.960 0.006 0.000 0.244 288 G C 0.461 175.341 174.900 -0.034 0.000 0.982 288 G CA 0.067 45.149 45.100 -0.030 0.000 0.641 288 G HN 0.474 nan 8.290 nan 0.000 0.527 289 A N -0.280 122.519 122.820 -0.034 0.000 2.346 289 A HA 0.750 5.074 4.320 0.006 0.000 0.252 289 A C 0.333 177.878 177.584 -0.066 0.000 1.089 289 A CA 0.214 52.228 52.037 -0.039 0.000 0.797 289 A CB 0.397 19.377 19.000 -0.034 0.000 1.047 289 A HN 0.845 nan 8.150 nan 0.000 0.494 290 I N 1.239 121.767 120.570 -0.069 0.000 2.465 290 I HA 0.424 4.597 4.170 0.006 0.000 0.291 290 I C -0.370 175.674 176.117 -0.122 0.000 1.014 290 I CA -0.327 60.902 61.300 -0.118 0.000 1.093 290 I CB 1.516 39.469 38.000 -0.079 0.000 1.267 290 I HN 0.644 nan 8.210 nan 0.000 0.431 291 I N 4.070 124.541 120.570 -0.165 0.000 2.740 291 I HA 0.758 4.931 4.170 0.006 0.000 0.303 291 I C -1.488 174.540 176.117 -0.149 0.000 1.044 291 I CA -1.127 60.094 61.300 -0.132 0.000 1.064 291 I CB 2.451 40.385 38.000 -0.111 0.000 1.249 291 I HN 0.413 nan 8.210 nan 0.000 0.433 292 L N 4.565 125.706 121.223 -0.136 0.000 2.482 292 L HA 0.742 5.086 4.340 0.006 0.000 0.269 292 L C 0.319 177.049 176.870 -0.232 0.000 0.967 292 L CA 0.819 55.529 54.840 -0.215 0.000 0.851 292 L CB 1.471 43.339 42.059 -0.319 0.000 1.242 292 L HN 1.051 nan 8.230 nan 0.000 0.404 293 G N 4.107 112.620 108.800 -0.479 0.000 2.176 293 G HA2 -0.226 3.737 3.960 0.006 0.000 0.253 293 G HA3 -0.226 3.737 3.960 0.006 0.000 0.253 293 G C 0.082 174.908 174.900 -0.124 0.000 0.979 293 G CA 0.615 45.489 45.100 -0.376 0.000 0.641 293 G HN 1.145 nan 8.290 nan 0.000 0.530 294 I N -2.845 117.651 120.570 -0.124 0.000 3.343 294 I HA 0.907 5.081 4.170 0.006 0.000 0.315 294 I C 0.634 176.730 176.117 -0.035 0.000 1.153 294 I CA -1.077 60.197 61.300 -0.042 0.000 0.952 294 I CB 1.382 39.362 38.000 -0.034 0.000 1.287 294 I HN 0.236 nan 8.210 nan 0.000 0.472 295 G N -0.116 108.682 108.800 -0.003 0.000 2.502 295 G HA2 0.452 4.416 3.960 0.006 0.000 0.305 295 G HA3 0.452 4.416 3.960 0.006 0.000 0.305 295 G C 0.744 175.638 174.900 -0.011 0.000 1.190 295 G CA -0.317 44.778 45.100 -0.008 0.000 0.933 295 G HN 1.021 nan 8.290 nan 0.000 0.503 296 G N 0.039 108.823 108.800 -0.026 0.000 2.442 296 G HA2 -0.208 3.755 3.960 0.006 0.000 0.219 296 G HA3 -0.208 3.755 3.960 0.006 0.000 0.219 296 G C 1.076 175.976 174.900 -0.000 0.000 1.141 296 G CA 1.513 46.599 45.100 -0.024 0.000 0.763 296 G HN 0.683 nan 8.290 nan 0.000 0.554 297 D N -0.878 119.547 120.400 0.042 0.000 2.325 297 D HA 0.063 4.707 4.640 0.006 0.000 0.234 297 D C 0.941 177.333 176.300 0.153 0.000 1.122 297 D CA -0.284 53.760 54.000 0.073 0.000 0.850 297 D CB -0.580 40.282 40.800 0.104 0.000 0.921 297 D HN 0.238 nan 8.370 nan 0.000 0.513 298 N N -0.654 118.108 118.700 0.104 0.000 2.829 298 N HA -0.207 4.537 4.740 0.006 0.000 0.250 298 N C -1.102 174.490 175.510 0.136 0.000 1.090 298 N CA 0.740 53.846 53.050 0.094 0.000 0.781 298 N CB -1.810 36.715 38.487 0.064 0.000 1.124 298 N HN 0.129 nan 8.380 nan 0.000 0.559 299 S N 1.066 116.843 115.700 0.128 0.000 2.544 299 S HA 0.075 4.549 4.470 0.006 0.000 0.290 299 S C 0.770 175.335 174.600 -0.058 0.000 1.276 299 S CA 0.195 58.331 58.200 -0.108 0.000 1.075 299 S CB 0.144 63.268 63.200 -0.128 0.000 0.849 299 S HN 0.471 nan 8.310 nan 0.000 0.494 300 N N 2.098 120.746 118.700 -0.087 0.000 2.599 300 N HA 0.145 4.889 4.740 0.006 0.000 0.309 300 N C 0.477 175.980 175.510 -0.011 0.000 1.743 300 N CA -0.450 52.587 53.050 -0.021 0.000 0.918 300 N CB 0.688 39.176 38.487 0.002 0.000 1.339 300 N HN 0.605 nan 8.380 nan 0.000 0.493 301 G N -0.754 108.035 108.800 -0.019 0.000 3.020 301 G HA2 0.396 4.360 3.960 0.006 0.000 0.217 301 G HA3 0.396 4.360 3.960 0.006 0.000 0.217 301 G C 0.514 175.434 174.900 0.033 0.000 1.144 301 G CA 0.195 45.297 45.100 0.004 0.000 0.760 301 G HN 0.556 nan 8.290 nan 0.000 0.548 302 A N 0.111 122.969 122.820 0.062 0.000 2.257 302 A HA 0.729 5.053 4.320 0.006 0.000 0.289 302 A C 0.039 177.614 177.584 -0.015 0.000 1.095 302 A CA -0.440 51.642 52.037 0.075 0.000 0.836 302 A CB 0.537 19.657 19.000 0.201 0.000 1.111 302 A HN 0.452 nan 8.150 nan 0.000 0.497 303 Q N -0.547 119.139 119.800 -0.190 0.000 2.421 303 Q HA 0.745 5.089 4.340 0.006 0.000 0.280 303 Q C -0.423 174.880 176.000 -1.162 0.000 1.085 303 Q CA -0.635 54.853 55.803 -0.525 0.000 0.807 303 Q CB 2.150 30.582 28.738 -0.510 0.000 1.405 303 Q HN 1.558 nan 8.270 nan 0.000 0.419 304 G N 0.254 108.012 108.800 -1.737 0.000 2.349 304 G HA2 0.476 4.439 3.960 0.006 0.000 0.294 304 G HA3 0.476 4.439 3.960 0.006 0.000 0.294 304 G C -1.573 172.589 174.900 -1.231 0.000 1.380 304 G CA -0.583 43.214 45.100 -2.172 0.000 0.811 304 G HN 0.525 nan 8.290 nan 0.000 0.519 305 T N 0.474 114.631 114.554 -0.661 0.000 2.841 305 T HA 0.564 4.917 4.350 0.006 0.000 0.285 305 T C -1.509 173.104 174.700 -0.146 0.000 0.991 305 T CA -0.201 61.731 62.100 -0.280 0.000 0.966 305 T CB 1.436 70.151 68.868 -0.255 0.000 0.962 305 T HN 0.571 nan 8.240 nan 0.000 0.438 306 F N 3.127 122.937 119.950 -0.234 0.000 2.427 306 F HA 0.514 5.046 4.527 0.008 0.000 0.346 306 F C -0.433 175.166 175.800 -0.335 0.000 1.120 306 F CA -0.710 57.171 58.000 -0.198 0.000 1.033 306 F CB 0.853 39.776 39.000 -0.129 0.000 1.126 306 F HN 0.623 nan 8.300 nan 0.000 0.462 307 Y N 2.636 122.626 120.300 -0.516 0.000 2.539 307 Y HA 0.234 4.789 4.550 0.009 0.000 0.284 307 Y C 0.121 175.722 175.900 -0.499 0.000 1.134 307 Y CA 0.351 58.279 58.100 -0.286 0.000 1.251 307 Y CB 0.182 38.573 38.460 -0.116 0.000 1.260 307 Y HN 0.568 nan 8.280 nan 0.000 0.528 308 E N -1.173 118.530 120.200 -0.828 0.000 2.401 308 E HA 0.607 4.960 4.350 0.006 0.000 0.280 308 E C -0.876 175.186 176.600 -0.898 0.000 1.039 308 E CA -0.980 55.042 56.400 -0.629 0.000 0.814 308 E CB 1.984 31.649 29.700 -0.058 0.000 1.275 308 E HN 0.096 nan 8.360 nan 0.000 0.448 309 G N -0.139 108.363 108.800 -0.496 0.000 2.489 309 G HA2 0.524 4.487 3.960 0.006 0.000 0.291 309 G HA3 0.524 4.487 3.960 0.006 0.000 0.291 309 G C -1.110 173.662 174.900 -0.213 0.000 1.487 309 G CA -0.141 44.590 45.100 -0.614 0.000 0.795 309 G HN 1.209 nan 8.290 nan 0.000 0.513 310 V N -2.249 117.541 119.914 -0.207 0.000 3.206 310 V HA 0.939 5.062 4.120 0.006 0.000 0.305 310 V C -0.637 175.485 176.094 0.046 0.000 1.257 310 V CA -1.316 60.989 62.300 0.008 0.000 1.057 310 V CB 2.003 33.796 31.823 -0.049 0.000 1.075 310 V HN 0.943 nan 8.190 nan 0.000 0.443 311 M N 2.359 121.933 119.600 -0.043 0.000 2.457 311 M HA 0.709 5.192 4.480 0.006 0.000 0.300 311 M C -0.428 175.779 176.300 -0.154 0.000 1.141 311 M CA -0.311 54.925 55.300 -0.106 0.000 0.901 311 M CB 2.630 35.165 32.600 -0.108 0.000 1.687 311 M HN 1.123 nan 8.290 nan 0.000 0.449 312 T N -1.618 112.822 114.554 -0.189 0.000 2.910 312 T HA 0.625 4.978 4.350 0.006 0.000 0.287 312 T C -0.542 174.109 174.700 -0.082 0.000 1.050 312 T CA -0.836 61.156 62.100 -0.181 0.000 1.011 312 T CB 1.922 70.601 68.868 -0.316 0.000 1.195 312 T HN 0.561 nan 8.240 nan 0.000 0.540 313 S N -0.013 115.662 115.700 -0.041 0.000 2.433 313 S HA 0.683 5.156 4.470 0.006 0.000 0.310 313 S C 0.347 174.961 174.600 0.024 0.000 1.097 313 S CA 0.639 58.839 58.200 -0.001 0.000 1.103 313 S CB -0.537 62.670 63.200 0.011 0.000 0.992 313 S HN 2.076 nan 8.310 nan 0.000 0.469 314 G N 3.247 112.079 108.800 0.052 0.000 2.629 314 G HA2 -0.151 3.812 3.960 0.006 0.000 0.686 314 G HA3 -0.151 3.812 3.960 0.006 0.000 0.686 314 G C -1.332 173.652 174.900 0.140 0.000 1.232 314 G CA -0.819 44.339 45.100 0.097 0.000 0.803 314 G HN 0.922 nan 8.290 nan 0.000 0.638 315 Y N 2.427 122.754 120.300 0.045 0.000 2.477 315 Y HA 0.528 5.082 4.550 0.006 0.000 0.349 315 Y C -1.620 174.326 175.900 0.077 0.000 0.977 315 Y CA -1.718 56.418 58.100 0.060 0.000 1.214 315 Y CB 0.997 39.490 38.460 0.055 0.000 1.124 315 Y HN 0.464 nan 8.280 nan 0.000 0.521 316 P HA 0.034 nan 4.420 nan 0.000 0.268 316 P C -0.733 176.567 177.300 0.001 0.000 1.204 316 P CA 0.035 63.158 63.100 0.038 0.000 0.768 316 P CB 0.667 32.454 31.700 0.144 0.000 0.842 317 S N 1.254 116.991 115.700 0.062 0.000 2.603 317 S HA 0.121 4.594 4.470 0.006 0.000 0.268 317 S C 0.782 175.384 174.600 0.002 0.000 1.317 317 S CA -0.338 57.895 58.200 0.054 0.000 1.012 317 S CB 0.576 63.804 63.200 0.048 0.000 0.926 317 S HN 0.300 nan 8.310 nan 0.000 0.539 318 D N 1.001 121.400 120.400 -0.002 0.000 2.123 318 D HA -0.094 4.550 4.640 0.006 0.000 0.196 318 D C 1.353 177.622 176.300 -0.051 0.000 0.992 318 D CA 1.384 55.364 54.000 -0.033 0.000 0.833 318 D CB -0.349 40.433 40.800 -0.030 0.000 0.954 318 D HN 0.621 nan 8.370 nan 0.000 0.455 319 D N -0.206 120.170 120.400 -0.040 0.000 2.123 319 D HA -0.106 4.538 4.640 0.006 0.000 0.196 319 D C 1.958 178.206 176.300 -0.085 0.000 0.992 319 D CA 1.160 55.127 54.000 -0.055 0.000 0.833 319 D CB -0.431 40.347 40.800 -0.037 0.000 0.954 319 D HN 0.186 nan 8.370 nan 0.000 0.455 320 T N 1.260 115.765 114.554 -0.082 0.000 2.708 320 T HA -0.138 4.215 4.350 0.006 0.000 0.266 320 T C 1.829 176.376 174.700 -0.255 0.000 1.037 320 T CA 1.156 63.169 62.100 -0.145 0.000 1.146 320 T CB -0.192 68.628 68.868 -0.080 0.000 0.865 320 T HN 0.298 nan 8.240 nan 0.000 0.435 321 E N 0.975 121.063 120.200 -0.185 0.000 2.110 321 E HA -0.118 4.236 4.350 0.006 0.000 0.193 321 E C 2.265 178.739 176.600 -0.210 0.000 0.988 321 E CA 0.793 57.068 56.400 -0.209 0.000 0.804 321 E CB -0.129 29.519 29.700 -0.087 0.000 0.745 321 E HN 0.351 nan 8.360 nan 0.000 0.458 322 N N 0.439 119.046 118.700 -0.155 0.000 2.166 322 N HA -0.098 4.645 4.740 0.006 0.000 0.186 322 N C 1.836 177.251 175.510 -0.157 0.000 1.019 322 N CA 0.987 53.956 53.050 -0.135 0.000 0.856 322 N CB -0.302 38.126 38.487 -0.099 0.000 0.993 322 N HN -0.028 nan 8.380 nan 0.000 0.426 323 S N 0.153 115.747 115.700 -0.175 0.000 2.383 323 S HA -0.018 4.456 4.470 0.006 0.000 0.227 323 S C 2.194 176.657 174.600 -0.229 0.000 1.026 323 S CA 0.477 58.572 58.200 -0.176 0.000 0.981 323 S CB -0.097 63.004 63.200 -0.166 0.000 0.818 323 S HN 0.085 nan 8.310 nan 0.000 0.472 324 V N 1.857 121.571 119.914 -0.333 0.000 2.358 324 V HA -0.185 3.938 4.120 0.006 0.000 0.246 324 V C 2.589 178.483 176.094 -0.334 0.000 1.047 324 V CA 1.973 64.024 62.300 -0.414 0.000 1.035 324 V CB -0.710 30.720 31.823 -0.656 0.000 0.658 324 V HN 0.417 nan 8.190 nan 0.000 0.452 325 Q N 0.835 120.468 119.800 -0.279 0.000 2.124 325 Q HA -0.245 4.099 4.340 0.006 0.000 0.202 325 Q C 2.145 178.053 176.000 -0.153 0.000 0.977 325 Q CA 2.323 58.003 55.803 -0.206 0.000 0.850 325 Q CB -0.461 28.182 28.738 -0.158 0.000 0.901 325 Q HN 0.721 nan 8.270 nan 0.000 0.429 326 E N -0.350 119.765 120.200 -0.143 0.000 2.085 326 E HA -0.250 4.103 4.350 0.006 0.000 0.194 326 E C 1.850 178.388 176.600 -0.103 0.000 0.994 326 E CA 1.227 57.561 56.400 -0.109 0.000 0.801 326 E CB -0.297 29.343 29.700 -0.101 0.000 0.743 326 E HN 0.524 nan 8.360 nan 0.000 0.453 327 N N 0.821 119.447 118.700 -0.123 0.000 2.142 327 N HA -0.157 4.586 4.740 0.006 0.000 0.186 327 N C 2.033 177.496 175.510 -0.079 0.000 1.023 327 N CA 1.201 54.191 53.050 -0.101 0.000 0.852 327 N CB -0.153 38.264 38.487 -0.117 0.000 0.998 327 N HN 0.254 nan 8.380 nan 0.000 0.424 328 I N 0.702 121.216 120.570 -0.094 0.000 2.179 328 I HA -0.240 3.933 4.170 0.006 0.000 0.242 328 I C 2.337 178.445 176.117 -0.016 0.000 1.088 328 I CA 0.742 62.023 61.300 -0.032 0.000 1.357 328 I CB -0.247 37.709 38.000 -0.073 0.000 1.051 328 I HN -0.053 nan 8.210 nan 0.000 0.409 329 V N 1.101 120.982 119.914 -0.055 0.000 2.332 329 V HA -0.309 3.815 4.120 0.006 0.000 0.248 329 V C 2.672 178.732 176.094 -0.057 0.000 1.055 329 V CA 2.032 64.299 62.300 -0.056 0.000 1.038 329 V CB -0.997 30.785 31.823 -0.068 0.000 0.651 329 V HN 0.522 nan 8.190 nan 0.000 0.450 330 A N -0.205 122.579 122.820 -0.061 0.000 2.067 330 A HA 0.002 4.325 4.320 0.006 0.000 0.219 330 A C 2.323 179.861 177.584 -0.077 0.000 1.158 330 A CA 1.602 53.600 52.037 -0.064 0.000 0.661 330 A CB -0.539 18.425 19.000 -0.059 0.000 0.801 330 A HN 0.575 nan 8.150 nan 0.000 0.452 331 A N -0.619 122.153 122.820 -0.079 0.000 2.121 331 A HA 0.087 4.411 4.320 0.006 0.000 0.218 331 A C 1.037 178.492 177.584 -0.215 0.000 1.154 331 A CA 0.948 52.902 52.037 -0.139 0.000 0.679 331 A CB -0.438 18.487 19.000 -0.125 0.000 0.795 331 A HN 0.505 nan 8.150 nan 0.000 0.458 332 K N -1.140 119.169 120.400 -0.151 0.000 3.974 332 K HA -0.199 4.124 4.320 0.006 0.000 0.280 332 K C -1.350 175.085 176.600 -0.275 0.000 0.949 332 K CA 0.356 56.544 56.287 -0.165 0.000 0.817 332 K CB -1.733 30.686 32.500 -0.135 0.000 1.535 332 K HN 0.566 nan 8.250 nan 0.000 0.444 333 Y N 0.106 120.138 120.300 -0.447 0.000 2.442 333 Y HA 0.229 4.780 4.550 0.002 0.000 0.330 333 Y C 0.999 176.457 175.900 -0.737 0.000 1.129 333 Y CA -0.110 57.513 58.100 -0.795 0.000 1.365 333 Y CB 0.962 38.553 38.460 -1.448 0.000 1.233 333 Y HN 0.066 nan 8.280 nan 0.000 0.529 334 V N 4.085 123.793 119.914 -0.344 0.000 2.888 334 V HA 0.257 4.380 4.120 0.006 0.000 0.309 334 V C -0.661 175.559 176.094 0.210 0.000 1.114 334 V CA -1.297 61.007 62.300 0.006 0.000 0.940 334 V CB 2.066 33.883 31.823 -0.009 0.000 1.021 334 V HN 0.422 nan 8.190 nan 0.000 0.426 335 V N 3.173 123.324 119.914 0.395 0.000 2.763 335 V HA 0.421 4.545 4.120 0.006 0.000 0.306 335 V C 1.088 177.289 176.094 0.178 0.000 1.059 335 V CA 1.014 63.513 62.300 0.331 0.000 1.138 335 V CB 0.964 32.920 31.823 0.222 0.000 0.940 335 V HN 1.057 nan 8.190 nan 0.000 0.489 336 G N 2.504 111.402 108.800 0.163 0.000 2.552 336 G HA2 0.464 4.428 3.960 0.006 0.000 0.318 336 G HA3 0.464 4.428 3.960 0.006 0.000 0.318 336 G C -0.250 174.709 174.900 0.098 0.000 1.240 336 G CA -0.437 44.719 45.100 0.094 0.000 1.002 336 G HN 0.728 nan 8.290 nan 0.000 0.493 337 S N -1.099 114.648 115.700 0.079 0.000 2.528 337 S HA 0.204 4.678 4.470 0.006 0.000 0.277 337 S C 1.087 175.757 174.600 0.117 0.000 1.297 337 S CA -0.600 57.653 58.200 0.089 0.000 1.052 337 S CB 0.400 63.648 63.200 0.080 0.000 0.917 337 S HN 0.380 nan 8.310 nan 0.000 0.492 338 L N 4.896 126.189 121.223 0.117 0.000 2.585 338 L HA 0.312 4.655 4.340 0.006 0.000 0.226 338 L C -0.429 176.525 176.870 0.141 0.000 1.113 338 L CA -0.016 54.902 54.840 0.130 0.000 0.876 338 L CB 0.624 42.761 42.059 0.130 0.000 1.072 338 L HN 0.432 nan 8.230 nan 0.000 0.468 339 V N -0.825 119.172 119.914 0.138 0.000 2.715 339 V HA 0.628 4.752 4.120 0.006 0.000 0.310 339 V C -0.111 176.067 176.094 0.140 0.000 1.054 339 V CA -0.521 61.877 62.300 0.162 0.000 0.928 339 V CB 1.780 33.719 31.823 0.193 0.000 1.007 339 V HN 0.251 nan 8.190 nan 0.000 0.437 340 S N 1.589 117.371 115.700 0.138 0.000 2.625 340 S HA 0.966 5.440 4.470 0.006 0.000 0.271 340 S C -0.172 174.476 174.600 0.080 0.000 1.161 340 S CA 0.007 58.270 58.200 0.105 0.000 0.820 340 S CB 1.666 64.933 63.200 0.111 0.000 1.137 340 S HN 2.410 nan 8.310 nan 0.000 0.470 341 G N 1.461 110.290 108.800 0.048 0.000 2.698 341 G HA2 -0.051 3.912 3.960 0.006 0.000 0.225 341 G HA3 -0.051 3.912 3.960 0.006 0.000 0.225 341 G C -1.894 172.985 174.900 -0.035 0.000 1.345 341 G CA -0.093 45.014 45.100 0.011 0.000 0.871 341 G HN 0.790 nan 8.290 nan 0.000 0.540 342 P HA 0.038 nan 4.420 nan 0.000 0.214 342 P C 1.412 178.563 177.300 -0.249 0.000 1.169 342 P CA 2.442 65.446 63.100 -0.160 0.000 0.908 342 P CB -0.181 31.398 31.700 -0.201 0.000 0.791 343 S N -3.691 111.758 115.700 -0.418 0.000 3.697 343 S HA -0.141 4.333 4.470 0.006 0.000 0.638 343 S C -0.520 173.504 174.600 -0.960 0.000 2.176 343 S CA 0.092 57.975 58.200 -0.529 0.000 2.349 343 S CB -1.492 61.672 63.200 -0.060 0.000 0.329 343 S HN -0.002 nan 8.310 nan 0.000 1.794 344 F N -0.190 119.523 119.950 -0.395 0.000 2.706 344 F HA 0.688 5.218 4.527 0.005 0.000 0.328 344 F C 0.490 176.118 175.800 -0.286 0.000 1.123 344 F CA -0.551 57.152 58.000 -0.495 0.000 0.978 344 F CB 1.806 40.268 39.000 -0.896 0.000 1.404 344 F HN 0.493 nan 8.300 nan 0.000 0.497 345 T N 0.011 114.607 114.554 0.070 0.000 2.848 345 T HA 0.305 4.659 4.350 0.006 0.000 0.285 345 T C -0.639 174.148 174.700 0.145 0.000 0.995 345 T CA -0.683 61.507 62.100 0.150 0.000 0.970 345 T CB 1.638 70.566 68.868 0.101 0.000 0.976 345 T HN 0.624 nan 8.240 nan 0.000 0.441 346 S N 1.799 117.632 115.700 0.221 0.000 2.546 346 S HA 0.389 4.862 4.470 0.006 0.000 0.290 346 S C 1.545 176.197 174.600 0.086 0.000 1.290 346 S CA 1.405 59.701 58.200 0.161 0.000 1.069 346 S CB -0.428 62.858 63.200 0.144 0.000 0.846 346 S HN 1.270 nan 8.310 nan 0.000 0.495 347 G N 3.224 112.059 108.800 0.058 0.000 2.254 347 G HA2 -0.233 3.731 3.960 0.006 0.000 0.225 347 G HA3 -0.233 3.731 3.960 0.006 0.000 0.225 347 G C 0.010 174.932 174.900 0.036 0.000 1.003 347 G CA 0.210 45.335 45.100 0.042 0.000 0.622 347 G HN 0.878 nan 8.290 nan 0.000 0.507 348 E N 0.829 121.054 120.200 0.041 0.000 2.384 348 E HA 0.410 4.763 4.350 0.006 0.000 0.266 348 E C -0.115 176.514 176.600 0.048 0.000 1.012 348 E CA -0.176 56.255 56.400 0.051 0.000 0.901 348 E CB 0.763 30.510 29.700 0.079 0.000 0.967 348 E HN 0.249 nan 8.360 nan 0.000 0.435 349 V N 5.715 125.664 119.914 0.057 0.000 2.459 349 V HA 0.421 4.545 4.120 0.006 0.000 0.295 349 V C 0.148 176.300 176.094 0.097 0.000 1.029 349 V CA -0.533 61.807 62.300 0.068 0.000 0.874 349 V CB 1.027 32.871 31.823 0.035 0.000 0.985 349 V HN 0.625 nan 8.190 nan 0.000 0.438 350 V N 1.722 121.730 119.914 0.156 0.000 3.167 350 V HA 0.886 5.009 4.120 0.006 0.000 0.310 350 V C -0.436 175.806 176.094 0.247 0.000 1.207 350 V CA -0.563 61.850 62.300 0.188 0.000 1.059 350 V CB 2.375 34.359 31.823 0.267 0.000 1.079 350 V HN 0.682 nan 8.190 nan 0.000 0.446 351 S N 1.200 117.038 115.700 0.230 0.000 2.521 351 S HA 0.799 5.273 4.470 0.006 0.000 0.295 351 S C -0.862 173.969 174.600 0.385 0.000 1.098 351 S CA -0.556 57.840 58.200 0.326 0.000 0.999 351 S CB 1.345 64.617 63.200 0.120 0.000 1.034 351 S HN 0.718 nan 8.310 nan 0.000 0.483 352 L N 2.959 124.436 121.223 0.422 0.000 2.298 352 L HA 0.574 4.918 4.340 0.006 0.000 0.284 352 L C 0.188 177.217 176.870 0.265 0.000 1.013 352 L CA -0.534 54.459 54.840 0.256 0.000 0.824 352 L CB 1.257 43.292 42.059 -0.039 0.000 1.221 352 L HN 0.445 nan 8.230 nan 0.000 0.418 353 R N 2.389 122.963 120.500 0.123 0.000 2.368 353 R HA 0.545 4.888 4.340 0.006 0.000 0.302 353 R C -0.769 175.547 176.300 0.026 0.000 1.002 353 R CA -0.656 55.293 56.100 -0.251 0.000 0.929 353 R CB 1.591 31.606 30.300 -0.474 0.000 1.073 353 R HN 0.383 nan 8.270 nan 0.000 0.464 354 V N 3.489 123.380 119.914 -0.039 0.000 2.740 354 V HA 0.000 4.124 4.120 0.006 0.000 0.303 354 V C 1.364 177.401 176.094 -0.095 0.000 1.054 354 V CA 0.622 62.899 62.300 -0.037 0.000 1.106 354 V CB 1.384 33.099 31.823 -0.180 0.000 0.957 354 V HN 1.065 nan 8.190 nan 0.000 0.486 355 T N -1.011 113.467 114.554 -0.127 0.000 3.044 355 T HA 0.073 4.426 4.350 0.006 0.000 0.260 355 T C 0.650 175.332 174.700 -0.030 0.000 1.019 355 T CA -0.086 61.964 62.100 -0.084 0.000 0.921 355 T CB -0.089 68.710 68.868 -0.114 0.000 1.053 355 T HN 0.564 nan 8.240 nan 0.000 0.533 356 T N 5.181 119.753 114.554 0.031 0.000 2.817 356 T HA 0.254 4.607 4.350 0.006 0.000 0.295 356 T C -2.570 172.233 174.700 0.171 0.000 0.958 356 T CA -0.622 61.552 62.100 0.123 0.000 1.157 356 T CB 0.530 69.550 68.868 0.252 0.000 0.898 356 T HN 0.171 nan 8.240 nan 0.000 0.536 357 P HA 0.127 nan 4.420 nan 0.000 0.260 357 P C 1.041 178.362 177.300 0.035 0.000 1.172 357 P CA 1.075 64.206 63.100 0.052 0.000 0.760 357 P CB 0.165 31.883 31.700 0.029 0.000 0.773 358 G N 2.184 110.935 108.800 -0.082 0.000 2.194 358 G HA2 -0.284 3.679 3.960 0.006 0.000 0.236 358 G HA3 -0.284 3.679 3.960 0.006 0.000 0.236 358 G C 0.216 174.775 174.900 -0.570 0.000 0.987 358 G CA -0.229 44.678 45.100 -0.321 0.000 0.635 358 G HN 0.522 nan 8.290 nan 0.000 0.520 359 Y N 0.323 120.607 120.300 -0.027 0.000 2.779 359 Y HA 0.259 4.813 4.550 0.006 0.000 0.251 359 Y C 2.180 178.025 175.900 -0.091 0.000 1.145 359 Y CA 0.522 58.588 58.100 -0.058 0.000 1.201 359 Y CB 0.174 38.587 38.460 -0.080 0.000 1.281 359 Y HN 0.317 nan 8.280 nan 0.000 0.563 360 T N -3.499 111.071 114.554 0.028 0.000 3.155 360 T HA -0.125 4.229 4.350 0.006 0.000 0.264 360 T C 1.502 176.171 174.700 -0.051 0.000 1.160 360 T CA 1.485 63.571 62.100 -0.023 0.000 1.075 360 T CB -0.451 68.405 68.868 -0.020 0.000 0.921 360 T HN 0.398 nan 8.240 nan 0.000 0.533 361 T N -1.394 113.154 114.554 -0.010 0.000 3.105 361 T HA 0.336 4.689 4.350 0.006 0.000 0.253 361 T C 0.589 175.335 174.700 0.076 0.000 1.047 361 T CA -0.804 61.322 62.100 0.044 0.000 0.944 361 T CB 0.024 68.936 68.868 0.073 0.000 1.016 361 T HN 0.343 nan 8.240 nan 0.000 0.544 362 R N 0.238 120.732 120.500 -0.011 0.000 2.486 362 R HA 0.646 4.989 4.340 0.006 0.000 0.286 362 R C -1.302 174.949 176.300 -0.082 0.000 0.999 362 R CA -0.659 55.468 56.100 0.046 0.000 0.993 362 R CB 1.002 31.323 30.300 0.034 0.000 1.084 362 R HN 0.291 nan 8.270 nan 0.000 0.487 363 Y N 0.342 120.709 120.300 0.113 0.000 2.570 363 Y HA 0.395 4.948 4.550 0.005 0.000 0.345 363 Y C 0.343 176.321 175.900 0.129 0.000 1.014 363 Y CA -1.054 57.146 58.100 0.166 0.000 1.063 363 Y CB 1.624 40.240 38.460 0.260 0.000 1.272 363 Y HN 0.306 nan 8.280 nan 0.000 0.477 364 I N 2.762 123.500 120.570 0.281 0.000 2.517 364 I HA 0.350 4.524 4.170 0.006 0.000 0.285 364 I C 0.268 176.639 176.117 0.423 0.000 1.106 364 I CA 0.452 61.851 61.300 0.166 0.000 1.402 364 I CB 0.011 37.944 38.000 -0.112 0.000 1.399 364 I HN 0.721 nan 8.210 nan 0.000 0.535 365 A N 5.783 128.806 122.820 0.339 0.000 2.681 365 A HA 0.889 5.213 4.320 0.006 0.000 0.278 365 A C -1.189 176.635 177.584 0.400 0.000 1.272 365 A CA -0.381 51.886 52.037 0.384 0.000 0.750 365 A CB 1.543 20.613 19.000 0.117 0.000 1.351 365 A HN 0.844 nan 8.150 nan 0.000 0.514 366 H N -2.572 116.601 119.070 0.171 0.000 3.079 366 H HA 0.701 5.261 4.556 0.006 0.000 0.356 366 H C -1.531 173.823 175.328 0.043 0.000 1.221 366 H CA -0.192 55.929 56.048 0.122 0.000 1.185 366 H CB 1.245 31.134 29.762 0.211 0.000 1.882 366 H HN 0.350 nan 8.280 nan 0.000 0.543 367 T N 4.214 118.808 114.554 0.067 0.000 2.893 367 T HA 0.268 4.621 4.350 0.006 0.000 0.324 367 T C -0.411 174.361 174.700 0.121 0.000 1.082 367 T CA -0.166 61.939 62.100 0.008 0.000 0.983 367 T CB 0.162 69.029 68.868 -0.001 0.000 1.005 367 T HN 0.785 nan 8.240 nan 0.000 0.475 368 D N 1.768 122.277 120.400 0.182 0.000 3.798 368 D HA -0.225 4.418 4.640 0.006 0.000 0.150 368 D C 1.644 178.069 176.300 0.209 0.000 0.953 368 D CA 2.206 56.310 54.000 0.175 0.000 1.089 368 D CB -1.116 39.732 40.800 0.080 0.000 0.535 368 D HN 0.627 nan 8.370 nan 0.000 0.563 369 T N -1.816 112.798 114.554 0.101 0.000 3.100 369 T HA 0.150 4.504 4.350 0.006 0.000 0.253 369 T C 0.751 175.485 174.700 0.057 0.000 1.118 369 T CA 0.852 62.989 62.100 0.060 0.000 1.058 369 T CB -0.168 68.717 68.868 0.028 0.000 0.953 369 T HN 0.271 nan 8.240 nan 0.000 0.515 370 T N 3.024 117.622 114.554 0.074 0.000 2.749 370 T HA 0.470 4.824 4.350 0.006 0.000 0.295 370 T C -0.109 174.624 174.700 0.055 0.000 0.936 370 T CA -0.475 61.642 62.100 0.028 0.000 1.060 370 T CB 1.231 70.106 68.868 0.012 0.000 0.904 370 T HN 0.096 nan 8.240 nan 0.000 0.500 371 V N 5.968 125.863 119.914 -0.032 0.000 2.461 371 V HA 0.415 4.538 4.120 0.006 0.000 0.275 371 V C 0.221 176.252 176.094 -0.105 0.000 1.047 371 V CA -0.585 61.693 62.300 -0.037 0.000 0.955 371 V CB 0.464 32.164 31.823 -0.207 0.000 0.988 371 V HN 1.045 nan 8.190 nan 0.000 0.471 372 N N 2.493 121.181 118.700 -0.020 0.000 3.418 372 N HA 0.609 5.352 4.740 0.006 0.000 0.316 372 N C -0.697 174.822 175.510 0.016 0.000 1.601 372 N CA -0.572 52.460 53.050 -0.031 0.000 0.805 372 N CB 1.572 40.054 38.487 -0.009 0.000 1.873 372 N HN 0.529 nan 8.380 nan 0.000 0.615 373 T N -2.986 111.582 114.554 0.023 0.000 2.829 373 T HA 0.706 5.059 4.350 0.006 0.000 0.280 373 T C -0.885 173.847 174.700 0.053 0.000 0.999 373 T CA -0.605 61.519 62.100 0.041 0.000 0.983 373 T CB 1.370 70.222 68.868 -0.026 0.000 0.968 373 T HN 0.529 nan 8.240 nan 0.000 0.446 374 Q N 1.237 121.089 119.800 0.087 0.000 2.416 374 Q HA 0.531 4.874 4.340 0.006 0.000 0.281 374 Q C -1.213 174.849 176.000 0.103 0.000 1.067 374 Q CA -1.228 54.615 55.803 0.066 0.000 0.809 374 Q CB 2.996 31.747 28.738 0.022 0.000 1.418 374 Q HN 0.613 nan 8.270 nan 0.000 0.411 375 V N 2.278 122.231 119.914 0.066 0.000 2.415 375 V HA 0.175 4.299 4.120 0.006 0.000 0.267 375 V C -0.375 175.725 176.094 0.009 0.000 1.042 375 V CA -0.033 62.316 62.300 0.082 0.000 1.000 375 V CB 0.462 32.312 31.823 0.045 0.000 1.015 375 V HN 0.430 nan 8.190 nan 0.000 0.478 376 V N 5.519 125.440 119.914 0.012 0.000 2.656 376 V HA 0.712 4.836 4.120 0.006 0.000 0.307 376 V C -0.474 175.351 176.094 -0.449 0.000 1.051 376 V CA -0.610 61.467 62.300 -0.371 0.000 0.893 376 V CB 2.062 33.466 31.823 -0.698 0.000 0.999 376 V HN 1.070 nan 8.190 nan 0.000 0.426 377 D N 0.946 121.064 120.400 -0.470 0.000 2.812 377 D HA 0.314 4.957 4.640 0.006 0.000 0.318 377 D C 0.268 176.507 176.300 -0.102 0.000 1.234 377 D CA -0.603 53.318 54.000 -0.132 0.000 0.989 377 D CB 0.595 41.416 40.800 0.034 0.000 1.442 377 D HN 0.201 nan 8.370 nan 0.000 0.537 378 D N -0.686 119.775 120.400 0.101 0.000 2.221 378 D HA -0.100 4.544 4.640 0.006 0.000 0.204 378 D C 0.491 176.790 176.300 -0.002 0.000 0.982 378 D CA 1.058 55.108 54.000 0.083 0.000 0.857 378 D CB -0.095 40.757 40.800 0.087 0.000 0.934 378 D HN 0.343 nan 8.370 nan 0.000 0.475 379 D N 0.037 120.419 120.400 -0.031 0.000 2.355 379 D HA 0.028 4.671 4.640 0.006 0.000 0.218 379 D C 0.337 176.588 176.300 -0.081 0.000 1.004 379 D CA 0.183 54.157 54.000 -0.044 0.000 0.880 379 D CB 0.088 40.869 40.800 -0.032 0.000 0.911 379 D HN -0.065 nan 8.370 nan 0.000 0.528 380 S N 0.360 115.975 115.700 -0.141 0.000 2.573 380 S HA 0.150 4.623 4.470 0.006 0.000 0.277 380 S C 0.702 175.220 174.600 -0.137 0.000 1.346 380 S CA -0.566 57.527 58.200 -0.178 0.000 1.034 380 S CB 0.861 63.869 63.200 -0.319 0.000 0.879 380 S HN 0.297 nan 8.310 nan 0.000 0.528 381 S N 1.201 116.827 115.700 -0.124 0.000 2.589 381 S HA 0.063 4.536 4.470 0.006 0.000 0.265 381 S C 1.685 176.222 174.600 -0.104 0.000 1.342 381 S CA -0.002 58.139 58.200 -0.097 0.000 1.005 381 S CB 0.369 63.516 63.200 -0.088 0.000 0.909 381 S HN 0.856 nan 8.310 nan 0.000 0.555 382 T N -1.050 113.457 114.554 -0.079 0.000 2.833 382 T HA -0.141 4.212 4.350 0.006 0.000 0.269 382 T C 1.704 176.350 174.700 -0.091 0.000 1.054 382 T CA 1.804 63.860 62.100 -0.073 0.000 1.135 382 T CB -1.465 67.371 68.868 -0.053 0.000 0.869 382 T HN 0.660 nan 8.240 nan 0.000 0.466 383 T N 2.167 116.664 114.554 -0.095 0.000 2.737 383 T HA 0.043 4.396 4.350 0.006 0.000 0.265 383 T C 1.763 176.373 174.700 -0.150 0.000 1.038 383 T CA 1.265 63.299 62.100 -0.109 0.000 1.144 383 T CB -0.529 68.282 68.868 -0.096 0.000 0.866 383 T HN 0.245 nan 8.240 nan 0.000 0.434 384 L N 1.235 122.360 121.223 -0.163 0.000 2.093 384 L HA 0.050 4.393 4.340 0.006 0.000 0.208 384 L C 2.133 178.861 176.870 -0.238 0.000 1.085 384 L CA 1.733 56.450 54.840 -0.205 0.000 0.755 384 L CB -0.543 41.397 42.059 -0.198 0.000 0.904 384 L HN 0.085 nan 8.230 nan 0.000 0.435 385 K N -0.451 119.816 120.400 -0.221 0.000 2.097 385 K HA -0.187 4.137 4.320 0.006 0.000 0.206 385 K C 1.963 178.486 176.600 -0.129 0.000 1.049 385 K CA 1.808 57.977 56.287 -0.196 0.000 0.933 385 K CB -0.117 32.323 32.500 -0.100 0.000 0.717 385 K HN 0.494 nan 8.250 nan 0.000 0.442 386 E N 0.699 120.811 120.200 -0.147 0.000 2.152 386 E HA -0.150 4.204 4.350 0.006 0.000 0.192 386 E C 1.617 178.055 176.600 -0.270 0.000 0.983 386 E CA 0.823 57.120 56.400 -0.171 0.000 0.818 386 E CB 0.134 29.753 29.700 -0.136 0.000 0.758 386 E HN 0.340 nan 8.360 nan 0.000 0.467 387 E N 0.098 120.131 120.200 -0.279 0.000 2.347 387 E HA -0.065 4.289 4.350 0.006 0.000 0.196 387 E C 1.178 177.580 176.600 -0.330 0.000 1.008 387 E CA 0.574 56.745 56.400 -0.381 0.000 0.852 387 E CB 0.202 29.584 29.700 -0.530 0.000 0.783 387 E HN 0.119 nan 8.360 nan 0.000 0.505 388 A N 0.650 123.328 122.820 -0.237 0.000 2.500 388 A HA 0.232 4.556 4.320 0.006 0.000 0.267 388 A C 0.272 177.823 177.584 -0.055 0.000 1.290 388 A CA -0.254 51.766 52.037 -0.028 0.000 0.928 388 A CB 0.606 19.604 19.000 -0.003 0.000 1.066 388 A HN -0.041 nan 8.150 nan 0.000 0.516 389 S N -0.605 114.848 115.700 -0.410 0.000 2.482 389 S HA 0.639 5.112 4.470 0.006 0.000 0.303 389 S C -1.417 172.787 174.600 -0.660 0.000 1.091 389 S CA -0.348 57.674 58.200 -0.295 0.000 1.057 389 S CB 0.717 63.831 63.200 -0.143 0.000 1.031 389 S HN 0.452 nan 8.310 nan 0.000 0.485 390 W N 0.760 122.107 121.300 0.079 0.000 2.957 390 W HA 0.389 5.053 4.660 0.005 0.000 0.336 390 W C -0.446 176.105 176.519 0.053 0.000 1.087 390 W CA -0.685 56.713 57.345 0.088 0.000 1.235 390 W CB 1.183 30.742 29.460 0.165 0.000 1.399 390 W HN 0.335 nan 8.180 nan 0.000 0.480 391 T N 2.906 117.582 114.554 0.203 0.000 2.729 391 T HA 0.319 4.672 4.350 0.006 0.000 0.296 391 T C -0.125 174.605 174.700 0.050 0.000 0.928 391 T CA -0.413 61.739 62.100 0.087 0.000 1.045 391 T CB 0.330 69.214 68.868 0.026 0.000 0.902 391 T HN 0.148 nan 8.240 nan 0.000 0.500 392 V N 5.758 125.636 119.914 -0.061 0.000 2.432 392 V HA 0.416 4.539 4.120 0.006 0.000 0.271 392 V C 0.548 176.582 176.094 -0.099 0.000 1.046 392 V CA -0.537 61.583 62.300 -0.300 0.000 0.945 392 V CB 0.467 31.951 31.823 -0.565 0.000 0.992 392 V HN 0.761 nan 8.190 nan 0.000 0.471 393 V N 1.813 121.705 119.914 -0.037 0.000 3.046 393 V HA 0.652 4.776 4.120 0.006 0.000 0.316 393 V C 0.191 176.353 176.094 0.113 0.000 1.104 393 V CA -0.740 61.610 62.300 0.083 0.000 1.006 393 V CB 1.757 33.656 31.823 0.125 0.000 1.058 393 V HN 0.694 nan 8.190 nan 0.000 0.440 394 T N 2.553 117.136 114.554 0.048 0.000 2.905 394 T HA 0.298 4.651 4.350 0.006 0.000 0.299 394 T C 0.837 175.427 174.700 -0.183 0.000 1.024 394 T CA 0.871 62.911 62.100 -0.100 0.000 1.151 394 T CB 0.171 68.972 68.868 -0.110 0.000 0.987 394 T HN 1.472 nan 8.240 nan 0.000 0.535 395 G N 2.738 111.352 108.800 -0.310 0.000 2.178 395 G HA2 0.069 4.032 3.960 0.006 0.000 0.244 395 G HA3 0.069 4.032 3.960 0.006 0.000 0.244 395 G C 1.091 175.793 174.900 -0.329 0.000 1.213 395 G CA -0.482 44.441 45.100 -0.295 0.000 0.912 395 G HN 0.846 nan 8.290 nan 0.000 0.474 396 L N 2.223 123.235 121.223 -0.352 0.000 2.131 396 L HA -0.090 4.253 4.340 0.006 0.000 0.210 396 L C 2.825 179.410 176.870 -0.474 0.000 1.092 396 L CA 1.596 56.133 54.840 -0.505 0.000 0.759 396 L CB -0.110 41.594 42.059 -0.591 0.000 0.903 396 L HN 0.661 nan 8.230 nan 0.000 0.435 397 A N -1.932 120.625 122.820 -0.438 0.000 2.288 397 A HA 0.124 4.448 4.320 0.006 0.000 0.216 397 A C 0.590 177.723 177.584 -0.752 0.000 1.199 397 A CA -0.049 51.667 52.037 -0.536 0.000 0.891 397 A CB 0.214 18.835 19.000 -0.631 0.000 0.923 397 A HN 0.352 nan 8.150 nan 0.000 0.500 398 N N -0.270 118.036 118.700 -0.657 0.000 2.578 398 N HA 0.033 4.776 4.740 0.006 0.000 0.282 398 N C 0.533 175.804 175.510 -0.398 0.000 1.119 398 N CA 0.704 53.408 53.050 -0.577 0.000 0.948 398 N CB 1.646 39.642 38.487 -0.818 0.000 1.546 398 N HN 0.050 nan 8.380 nan 0.000 0.525 399 S N 2.518 118.040 115.700 -0.297 0.000 2.465 399 S HA -0.158 4.316 4.470 0.006 0.000 0.241 399 S C 1.263 175.683 174.600 -0.301 0.000 1.000 399 S CA 0.954 58.996 58.200 -0.263 0.000 0.964 399 S CB -0.000 63.095 63.200 -0.175 0.000 0.763 399 S HN 0.678 nan 8.310 nan 0.000 0.512 400 Q N -0.121 119.521 119.800 -0.262 0.000 2.187 400 Q HA 0.081 4.424 4.340 0.006 0.000 0.199 400 Q C 1.048 176.803 176.000 -0.408 0.000 0.957 400 Q CA 0.866 56.528 55.803 -0.236 0.000 0.857 400 Q CB -0.101 28.584 28.738 -0.089 0.000 0.929 400 Q HN 0.625 nan 8.270 nan 0.000 0.453 401 c N -0.639 117.718 118.600 -0.406 0.000 2.555 401 c HA 0.521 5.095 4.570 0.006 0.000 0.364 401 c C 0.128 173.750 174.090 -0.781 0.000 2.249 401 c CA -0.710 55.390 56.329 -0.381 0.000 1.843 401 c CB -0.058 42.409 42.510 -0.072 0.000 1.954 401 c HN 0.175 nan 8.230 nan 0.000 0.458 402 F N -0.793 119.148 119.950 -0.015 0.000 2.664 402 F HA 0.556 5.088 4.527 0.008 0.000 0.317 402 F C 0.142 175.834 175.800 -0.179 0.000 1.108 402 F CA -0.456 57.445 58.000 -0.165 0.000 0.957 402 F CB 1.273 40.081 39.000 -0.321 0.000 1.365 402 F HN 0.370 nan 8.300 nan 0.000 0.475 403 S N 0.211 115.852 115.700 -0.097 0.000 2.570 403 S HA 0.707 5.180 4.470 0.006 0.000 0.286 403 S C -1.639 172.854 174.600 -0.179 0.000 1.099 403 S CA -0.636 57.586 58.200 0.036 0.000 0.913 403 S CB 1.399 64.628 63.200 0.048 0.000 1.085 403 S HN 0.351 nan 8.310 nan 0.000 0.480 404 F N 1.702 121.866 119.950 0.357 0.000 2.403 404 F HA 0.399 4.930 4.527 0.007 0.000 0.355 404 F C 0.475 176.476 175.800 0.335 0.000 1.119 404 F CA -0.566 57.577 58.000 0.238 0.000 1.007 404 F CB 1.117 40.096 39.000 -0.034 0.000 1.194 404 F HN 0.509 nan 8.300 nan 0.000 0.443 405 E N 2.206 122.565 120.200 0.264 0.000 2.216 405 E HA 0.272 4.625 4.350 0.006 0.000 0.279 405 E C -0.310 176.369 176.600 0.133 0.000 0.997 405 E CA -0.469 55.836 56.400 -0.159 0.000 0.817 405 E CB 1.364 30.764 29.700 -0.499 0.000 1.096 405 E HN 0.537 nan 8.360 nan 0.000 0.393 406 S N 2.794 118.511 115.700 0.028 0.000 2.562 406 S HA 0.025 4.498 4.470 0.006 0.000 0.281 406 S C 0.962 175.424 174.600 -0.229 0.000 1.333 406 S CA -0.592 57.474 58.200 -0.223 0.000 1.052 406 S CB 1.138 64.186 63.200 -0.254 0.000 0.884 406 S HN 0.471 nan 8.310 nan 0.000 0.506 407 V N 4.206 123.935 119.914 -0.308 0.000 2.446 407 V HA -0.048 4.075 4.120 0.006 0.000 0.244 407 V C 2.257 178.264 176.094 -0.144 0.000 1.039 407 V CA 1.899 64.084 62.300 -0.192 0.000 1.045 407 V CB -0.587 31.118 31.823 -0.196 0.000 0.681 407 V HN 1.009 nan 8.190 nan 0.000 0.459 408 D N -0.621 119.693 120.400 -0.143 0.000 2.234 408 D HA -0.101 4.542 4.640 0.006 0.000 0.205 408 D C 0.752 177.018 176.300 -0.056 0.000 0.962 408 D CA 1.073 55.025 54.000 -0.079 0.000 0.855 408 D CB -0.071 40.699 40.800 -0.051 0.000 0.951 408 D HN 0.448 nan 8.370 nan 0.000 0.500 409 T N 2.694 117.203 114.554 -0.074 0.000 3.390 409 T HA 0.336 4.689 4.350 0.006 0.000 0.351 409 T C -2.648 171.990 174.700 -0.102 0.000 1.759 409 T CA -1.226 60.830 62.100 -0.072 0.000 1.561 409 T CB 1.534 70.360 68.868 -0.069 0.000 1.011 409 T HN -0.024 nan 8.240 nan 0.000 0.689 410 P HA 0.269 nan 4.420 nan 0.000 0.266 410 P C 1.187 178.427 177.300 -0.099 0.000 1.195 410 P CA 1.029 64.063 63.100 -0.110 0.000 0.768 410 P CB 0.434 32.090 31.700 -0.072 0.000 0.838 411 G N 0.933 109.652 108.800 -0.136 0.000 2.217 411 G HA2 -0.203 3.760 3.960 0.006 0.000 0.246 411 G HA3 -0.203 3.760 3.960 0.006 0.000 0.246 411 G C 0.244 175.141 174.900 -0.004 0.000 0.990 411 G CA -0.034 45.045 45.100 -0.036 0.000 0.627 411 G HN 0.591 nan 8.290 nan 0.000 0.522 412 S N -0.122 115.510 115.700 -0.113 0.000 2.501 412 S HA 0.818 5.291 4.470 0.006 0.000 0.301 412 S C -0.790 173.794 174.600 -0.027 0.000 1.096 412 S CA -0.456 57.770 58.200 0.042 0.000 1.063 412 S CB 1.420 64.627 63.200 0.011 0.000 1.042 412 S HN 0.370 nan 8.310 nan 0.000 0.494 413 Y N 0.383 120.883 120.300 0.333 0.000 2.602 413 Y HA 0.530 5.084 4.550 0.006 0.000 0.342 413 Y C 0.171 176.239 175.900 0.280 0.000 1.029 413 Y CA -1.202 57.115 58.100 0.361 0.000 1.080 413 Y CB 0.922 39.627 38.460 0.409 0.000 1.284 413 Y HN 0.451 nan 8.280 nan 0.000 0.485 414 I N 3.151 123.950 120.570 0.381 0.000 2.496 414 I HA 0.244 4.417 4.170 0.006 0.000 0.285 414 I C -0.449 175.809 176.117 0.235 0.000 1.080 414 I CA 0.059 61.443 61.300 0.141 0.000 1.404 414 I CB 0.482 38.410 38.000 -0.120 0.000 1.403 414 I HN 0.603 nan 8.210 nan 0.000 0.539 415 R N 4.023 124.582 120.500 0.099 0.000 2.707 415 R HA 0.511 4.854 4.340 0.006 0.000 0.272 415 R C -1.116 175.226 176.300 0.070 0.000 1.011 415 R CA -1.027 55.085 56.100 0.020 0.000 0.893 415 R CB 0.707 30.801 30.300 -0.344 0.000 1.233 415 R HN 0.618 nan 8.270 nan 0.000 0.464 416 H N -0.371 118.792 119.070 0.154 0.000 2.467 416 H HA 0.625 5.184 4.556 0.005 0.000 0.331 416 H C -1.390 173.998 175.328 0.100 0.000 1.120 416 H CA -0.950 55.167 56.048 0.114 0.000 1.270 416 H CB 1.283 31.151 29.762 0.177 0.000 1.466 416 H HN 0.695 nan 8.280 nan 0.000 0.504 417 Y N 2.578 122.904 120.300 0.043 0.000 2.323 417 Y HA 0.213 4.766 4.550 0.005 0.000 0.322 417 Y C -0.517 175.335 175.900 -0.081 0.000 1.133 417 Y CA -1.157 56.915 58.100 -0.047 0.000 1.093 417 Y CB 0.942 39.378 38.460 -0.039 0.000 1.203 417 Y HN 1.021 nan 8.280 nan 0.000 0.427 418 N N 5.930 124.248 118.700 -0.637 0.000 2.725 418 N HA -0.264 4.479 4.740 0.006 0.000 0.249 418 N C -0.201 175.172 175.510 -0.227 0.000 1.103 418 N CA 1.717 54.433 53.050 -0.556 0.000 0.707 418 N CB -1.104 37.186 38.487 -0.329 0.000 1.043 418 N HN 0.815 nan 8.380 nan 0.000 0.553 419 F N -2.058 117.896 119.950 0.006 0.000 2.914 419 F HA -0.274 4.256 4.527 0.005 0.000 0.304 419 F C 0.674 176.475 175.800 0.000 0.000 0.712 419 F CA 0.855 58.871 58.000 0.027 0.000 1.211 419 F CB -1.983 37.121 39.000 0.173 0.000 1.515 419 F HN 0.199 nan 8.300 nan 0.000 0.350 420 E N 0.758 121.033 120.200 0.124 0.000 2.204 420 E HA 0.573 4.927 4.350 0.006 0.000 0.276 420 E C -0.031 176.526 176.600 -0.073 0.000 0.974 420 E CA -0.891 55.484 56.400 -0.041 0.000 0.815 420 E CB 1.442 31.138 29.700 -0.007 0.000 1.119 420 E HN 0.113 nan 8.360 nan 0.000 0.393 421 L N 4.438 125.504 121.223 -0.261 0.000 2.281 421 L HA 0.358 4.701 4.340 0.006 0.000 0.285 421 L C -0.413 176.348 176.870 -0.183 0.000 1.074 421 L CA -0.162 54.529 54.840 -0.248 0.000 0.817 421 L CB 0.072 41.818 42.059 -0.522 0.000 1.168 421 L HN 0.352 nan 8.230 nan 0.000 0.434 422 L N 3.944 125.121 121.223 -0.076 0.000 2.323 422 L HA 0.514 4.857 4.340 0.006 0.000 0.265 422 L C -0.734 176.142 176.870 0.010 0.000 1.012 422 L CA -0.910 53.914 54.840 -0.026 0.000 0.820 422 L CB 2.480 44.546 42.059 0.012 0.000 1.334 422 L HN 0.358 nan 8.230 nan 0.000 0.427 423 L N 2.613 123.852 121.223 0.027 0.000 2.283 423 L HA 0.502 4.845 4.340 0.006 0.000 0.281 423 L C -0.883 176.032 176.870 0.076 0.000 1.033 423 L CA 0.147 55.017 54.840 0.051 0.000 0.848 423 L CB 0.060 42.064 42.059 -0.091 0.000 1.226 423 L HN 0.480 nan 8.230 nan 0.000 0.429 424 N N 3.225 122.041 118.700 0.193 0.000 2.328 424 N HA 0.658 5.401 4.740 0.006 0.000 0.299 424 N C -0.750 174.907 175.510 0.245 0.000 1.179 424 N CA -0.483 52.688 53.050 0.202 0.000 0.793 424 N CB 1.988 40.623 38.487 0.246 0.000 1.366 424 N HN 0.606 nan 8.380 nan 0.000 0.493 425 A N 0.901 123.754 122.820 0.055 0.000 2.440 425 A HA 0.143 4.467 4.320 0.006 0.000 0.251 425 A C 0.436 177.755 177.584 -0.443 0.000 1.089 425 A CA -0.191 51.804 52.037 -0.069 0.000 0.779 425 A CB -0.365 18.586 19.000 -0.083 0.000 1.022 425 A HN 0.648 nan 8.150 nan 0.000 0.492 426 N N 1.271 119.674 118.700 -0.496 0.000 2.452 426 N HA 0.108 4.851 4.740 0.006 0.000 0.266 426 N C 0.088 175.215 175.510 -0.638 0.000 1.175 426 N CA 0.113 52.497 53.050 -1.109 0.000 0.945 426 N CB 0.844 39.129 38.487 -0.336 0.000 1.063 426 N HN 0.566 nan 8.380 nan 0.000 0.472 427 D N 2.193 122.173 120.400 -0.700 0.000 2.339 427 D HA 0.171 4.815 4.640 0.006 0.000 0.217 427 D C 1.191 177.370 176.300 -0.202 0.000 1.050 427 D CA 0.265 54.078 54.000 -0.312 0.000 0.856 427 D CB -0.379 40.287 40.800 -0.222 0.000 0.922 427 D HN 0.656 nan 8.370 nan 0.000 0.518 428 G N 0.334 109.025 108.800 -0.182 0.000 2.184 428 G HA2 -0.296 3.667 3.960 0.006 0.000 0.264 428 G HA3 -0.296 3.667 3.960 0.006 0.000 0.264 428 G C 0.529 175.241 174.900 -0.314 0.000 0.975 428 G CA 0.769 45.820 45.100 -0.082 0.000 0.642 428 G HN 0.812 nan 8.290 nan 0.000 0.536 429 T N -2.214 112.143 114.554 -0.327 0.000 2.913 429 T HA 0.577 4.930 4.350 0.006 0.000 0.287 429 T C 1.364 175.747 174.700 -0.528 0.000 1.008 429 T CA 0.445 62.355 62.100 -0.318 0.000 1.067 429 T CB 2.044 70.832 68.868 -0.133 0.000 0.996 429 T HN 0.362 nan 8.240 nan 0.000 0.513 430 K N 0.553 120.740 120.400 -0.355 0.000 2.063 430 K HA -0.255 4.068 4.320 0.006 0.000 0.208 430 K C 2.224 178.743 176.600 -0.134 0.000 1.048 430 K CA 1.689 57.819 56.287 -0.262 0.000 0.928 430 K CB -0.250 32.150 32.500 -0.166 0.000 0.713 430 K HN 0.647 nan 8.250 nan 0.000 0.442 431 Q N 0.269 120.020 119.800 -0.080 0.000 2.061 431 Q HA -0.179 4.164 4.340 0.006 0.000 0.204 431 Q C 1.816 177.822 176.000 0.011 0.000 0.984 431 Q CA 1.979 57.778 55.803 -0.008 0.000 0.846 431 Q CB -0.505 28.244 28.738 0.019 0.000 0.902 431 Q HN 0.450 nan 8.270 nan 0.000 0.421 432 F N -0.022 119.868 119.950 -0.100 0.000 2.102 432 F HA -0.216 4.313 4.527 0.005 0.000 0.298 432 F C 1.973 177.776 175.800 0.005 0.000 1.105 432 F CA 2.181 60.149 58.000 -0.053 0.000 1.239 432 F CB -0.368 38.600 39.000 -0.054 0.000 0.991 432 F HN 0.297 nan 8.300 nan 0.000 0.474 433 H N -0.418 118.679 119.070 0.046 0.000 2.353 433 H HA -0.181 4.378 4.556 0.005 0.000 0.298 433 H C 2.055 177.258 175.328 -0.209 0.000 1.103 433 H CA 1.501 57.490 56.048 -0.098 0.000 1.293 433 H CB -0.177 29.522 29.762 -0.105 0.000 1.372 433 H HN 0.443 nan 8.280 nan 0.000 0.501 434 E N 0.443 120.644 120.200 0.002 0.000 2.106 434 E HA -0.133 4.221 4.350 0.006 0.000 0.192 434 E C 1.490 178.075 176.600 -0.025 0.000 0.984 434 E CA 0.897 57.339 56.400 0.070 0.000 0.806 434 E CB 0.064 29.908 29.700 0.241 0.000 0.750 434 E HN 0.501 nan 8.360 nan 0.000 0.458 435 D N 0.394 120.651 120.400 -0.238 0.000 2.312 435 D HA -0.055 4.588 4.640 0.006 0.000 0.211 435 D C 1.115 177.088 176.300 -0.544 0.000 0.964 435 D CA 0.717 54.352 54.000 -0.607 0.000 0.877 435 D CB 0.138 40.571 40.800 -0.611 0.000 0.924 435 D HN 0.124 nan 8.370 nan 0.000 0.515 436 A N -0.091 122.454 122.820 -0.458 0.000 2.500 436 A HA 0.237 4.560 4.320 0.006 0.000 0.267 436 A C 0.485 177.968 177.584 -0.169 0.000 1.290 436 A CA -0.166 51.716 52.037 -0.258 0.000 0.928 436 A CB 0.275 19.014 19.000 -0.435 0.000 1.066 436 A HN -0.048 nan 8.150 nan 0.000 0.516 437 T N 0.515 114.820 114.554 -0.415 0.000 2.779 437 T HA 0.648 5.001 4.350 0.006 0.000 0.280 437 T C -1.086 173.320 174.700 -0.491 0.000 0.987 437 T CA 0.058 61.985 62.100 -0.288 0.000 0.966 437 T CB 0.487 69.197 68.868 -0.262 0.000 0.933 437 T HN 0.165 nan 8.240 nan 0.000 0.442 438 F N 0.975 121.088 119.950 0.272 0.000 2.565 438 F HA 0.506 5.036 4.527 0.006 0.000 0.313 438 F C -0.083 175.887 175.800 0.284 0.000 1.091 438 F CA -1.084 57.099 58.000 0.305 0.000 0.915 438 F CB 1.376 40.581 39.000 0.342 0.000 1.208 438 F HN 0.429 nan 8.300 nan 0.000 0.453 439 c N 3.423 122.256 118.600 0.388 0.000 2.281 439 c HA 0.496 5.069 4.570 0.006 0.000 0.325 439 c C -2.389 171.905 174.090 0.341 0.000 1.282 439 c CA -1.730 54.795 56.329 0.328 0.000 1.640 439 c CB 0.731 43.370 42.510 0.215 0.000 2.288 439 c HN 0.432 nan 8.230 nan 0.000 0.507 440 P HA 0.155 nan 4.420 nan 0.000 0.268 440 P C -0.666 176.778 177.300 0.241 0.000 1.204 440 P CA 0.395 63.695 63.100 0.333 0.000 0.768 440 P CB 0.404 32.304 31.700 0.334 0.000 0.842 441 Q N 2.168 122.099 119.800 0.219 0.000 2.359 441 Q HA 0.608 4.951 4.340 0.006 0.000 0.274 441 Q C -0.984 175.098 176.000 0.136 0.000 1.074 441 Q CA -1.118 54.802 55.803 0.196 0.000 0.810 441 Q CB 1.884 30.792 28.738 0.282 0.000 1.342 441 Q HN 0.493 nan 8.270 nan 0.000 0.427 442 A N 2.196 125.075 122.820 0.097 0.000 2.573 442 A HA 0.342 4.665 4.320 0.006 0.000 0.250 442 A C 0.350 177.960 177.584 0.043 0.000 1.049 442 A CA 0.747 52.816 52.037 0.055 0.000 0.767 442 A CB -0.317 18.711 19.000 0.047 0.000 0.965 442 A HN 0.811 nan 8.150 nan 0.000 0.514 443 A N 2.855 125.686 122.820 0.018 0.000 2.598 443 A HA 0.178 4.501 4.320 0.006 0.000 0.239 443 A C 1.274 178.834 177.584 -0.041 0.000 1.032 443 A CA 0.333 52.360 52.037 -0.018 0.000 0.760 443 A CB -0.217 18.761 19.000 -0.036 0.000 0.946 443 A HN 1.008 nan 8.150 nan 0.000 0.512 444 L N 1.536 122.707 121.223 -0.085 0.000 2.191 444 L HA -0.166 4.178 4.340 0.006 0.000 0.212 444 L C 1.914 178.740 176.870 -0.073 0.000 1.103 444 L CA 1.609 56.398 54.840 -0.086 0.000 0.769 444 L CB -0.518 41.459 42.059 -0.136 0.000 0.908 444 L HN 0.989 nan 8.230 nan 0.000 0.438 445 N N -0.289 118.358 118.700 -0.089 0.000 2.270 445 N HA 0.049 4.792 4.740 0.006 0.000 0.198 445 N C 1.193 176.672 175.510 -0.052 0.000 1.117 445 N CA 0.660 53.667 53.050 -0.071 0.000 0.845 445 N CB 0.506 38.939 38.487 -0.090 0.000 0.980 445 N HN 0.201 nan 8.380 nan 0.000 0.486 446 G N -0.069 108.706 108.800 -0.043 0.000 2.184 446 G HA2 -0.298 3.665 3.960 0.006 0.000 0.264 446 G HA3 -0.298 3.665 3.960 0.006 0.000 0.264 446 G C -0.461 174.422 174.900 -0.029 0.000 0.975 446 G CA 0.244 45.327 45.100 -0.028 0.000 0.642 446 G HN 0.519 nan 8.290 nan 0.000 0.536 447 E N 0.656 120.831 120.200 -0.042 0.000 2.103 447 E HA 0.486 4.839 4.350 0.006 0.000 0.254 447 E C 1.069 177.651 176.600 -0.031 0.000 0.940 447 E CA 0.162 56.539 56.400 -0.038 0.000 0.771 447 E CB 0.656 30.326 29.700 -0.050 0.000 1.153 447 E HN 1.213 nan 8.360 nan 0.000 0.428 448 G N 2.702 111.492 108.800 -0.016 0.000 2.554 448 G HA2 -0.273 3.690 3.960 0.006 0.000 0.253 448 G HA3 -0.273 3.690 3.960 0.006 0.000 0.253 448 G C 0.035 174.936 174.900 0.001 0.000 1.172 448 G CA 0.008 45.106 45.100 -0.003 0.000 0.950 448 G HN 0.542 nan 8.290 nan 0.000 0.557 449 T N -0.598 113.981 114.554 0.041 0.000 2.906 449 T HA 0.679 5.032 4.350 0.006 0.000 0.295 449 T C -0.726 174.053 174.700 0.132 0.000 1.075 449 T CA 0.695 62.834 62.100 0.065 0.000 1.005 449 T CB 1.669 70.563 68.868 0.043 0.000 1.136 449 T HN 1.163 nan 8.240 nan 0.000 0.498 450 S N 2.423 118.215 115.700 0.153 0.000 2.519 450 S HA 0.561 5.034 4.470 0.006 0.000 0.309 450 S C -0.744 174.041 174.600 0.308 0.000 1.100 450 S CA -0.624 57.708 58.200 0.220 0.000 1.059 450 S CB 0.709 63.986 63.200 0.129 0.000 1.008 450 S HN 0.575 nan 8.310 nan 0.000 0.478 451 L N 3.723 125.094 121.223 0.246 0.000 2.259 451 L HA 0.473 4.816 4.340 0.006 0.000 0.288 451 L C 0.585 177.635 176.870 0.300 0.000 1.051 451 L CA -0.373 54.532 54.840 0.109 0.000 0.824 451 L CB 0.421 42.096 42.059 -0.639 0.000 1.206 451 L HN 0.435 nan 8.230 nan 0.000 0.429 452 R N 2.163 122.792 120.500 0.215 0.000 2.357 452 R HA 0.239 4.583 4.340 0.006 0.000 0.296 452 R C 0.158 176.558 176.300 0.167 0.000 1.052 452 R CA -0.257 55.740 56.100 -0.172 0.000 0.988 452 R CB 1.367 31.424 30.300 -0.405 0.000 1.025 452 R HN 0.575 nan 8.270 nan 0.000 0.469 453 S N 3.414 119.218 115.700 0.174 0.000 2.533 453 S HA -0.062 4.412 4.470 0.006 0.000 0.282 453 S C 0.749 175.349 174.600 -0.001 0.000 1.304 453 S CA -0.425 57.894 58.200 0.198 0.000 1.063 453 S CB 0.428 63.753 63.200 0.207 0.000 0.881 453 S HN 0.742 nan 8.310 nan 0.000 0.493 454 W N 4.392 125.588 121.300 -0.175 0.000 2.409 454 W HA -0.074 4.589 4.660 0.005 0.000 0.299 454 W C 2.383 178.786 176.519 -0.193 0.000 1.203 454 W CA 1.529 58.737 57.345 -0.229 0.000 1.298 454 W CB -0.682 28.659 29.460 -0.199 0.000 1.127 454 W HN 0.861 nan 8.180 nan 0.000 0.528 455 S N -1.520 114.208 115.700 0.046 0.000 2.436 455 S HA -0.078 4.395 4.470 0.006 0.000 0.228 455 S C 0.259 174.869 174.600 0.015 0.000 1.014 455 S CA 0.590 58.800 58.200 0.017 0.000 0.950 455 S CB -0.657 62.810 63.200 0.444 0.000 0.784 455 S HN 0.264 nan 8.310 nan 0.000 0.504 456 Y N 2.204 122.498 120.300 -0.010 0.000 2.662 456 Y HA 0.405 4.959 4.550 0.006 0.000 0.358 456 Y C -2.109 173.718 175.900 -0.121 0.000 1.041 456 Y CA -2.186 55.912 58.100 -0.002 0.000 1.184 456 Y CB 1.606 40.076 38.460 0.017 0.000 1.114 456 Y HN 0.141 nan 8.280 nan 0.000 0.650 457 P HA -0.159 nan 4.420 nan 0.000 0.229 457 P C 1.186 178.408 177.300 -0.130 0.000 1.150 457 P CA 1.424 64.376 63.100 -0.247 0.000 0.765 457 P CB 0.016 31.461 31.700 -0.425 0.000 0.783 458 T N -4.151 110.401 114.554 -0.004 0.000 3.100 458 T HA 0.141 4.495 4.350 0.006 0.000 0.253 458 T C 0.929 175.702 174.700 0.122 0.000 1.118 458 T CA -0.075 62.062 62.100 0.061 0.000 1.058 458 T CB -0.084 68.811 68.868 0.046 0.000 0.953 458 T HN 0.098 nan 8.240 nan 0.000 0.515 459 R N -0.122 120.413 120.500 0.059 0.000 2.711 459 R HA 0.686 5.030 4.340 0.006 0.000 0.284 459 R C -1.491 174.878 176.300 0.115 0.000 0.968 459 R CA -0.781 55.415 56.100 0.159 0.000 0.924 459 R CB 1.527 31.859 30.300 0.054 0.000 1.162 459 R HN 0.284 nan 8.270 nan 0.000 0.465 460 Y N 0.115 120.595 120.300 0.299 0.000 2.609 460 Y HA 0.360 4.914 4.550 0.006 0.000 0.342 460 Y C -0.276 175.825 175.900 0.335 0.000 1.058 460 Y CA -1.094 57.203 58.100 0.329 0.000 1.055 460 Y CB 1.110 39.716 38.460 0.244 0.000 1.292 460 Y HN 0.340 nan 8.280 nan 0.000 0.476 461 F N 2.884 122.975 119.950 0.234 0.000 2.602 461 F HA 0.195 4.725 4.527 0.006 0.000 0.385 461 F C 0.485 176.419 175.800 0.224 0.000 1.063 461 F CA 0.238 58.275 58.000 0.061 0.000 1.233 461 F CB 0.200 39.120 39.000 -0.133 0.000 1.067 461 F HN 0.171 nan 8.300 nan 0.000 0.564 462 R N 3.710 124.375 120.500 0.276 0.000 2.508 462 R HA 0.181 4.524 4.340 0.006 0.000 0.283 462 R C -1.535 174.903 176.300 0.231 0.000 1.120 462 R CA -0.855 55.366 56.100 0.201 0.000 0.958 462 R CB 0.989 31.365 30.300 0.127 0.000 1.215 462 R HN 0.856 nan 8.270 nan 0.000 0.427 463 H N 2.000 121.207 119.070 0.229 0.000 2.527 463 H HA 0.503 5.062 4.556 0.006 0.000 0.321 463 H C -1.550 173.911 175.328 0.220 0.000 1.087 463 H CA -0.475 55.680 56.048 0.178 0.000 1.337 463 H CB 1.107 30.942 29.762 0.121 0.000 1.440 463 H HN 0.530 nan 8.280 nan 0.000 0.490 464 Y N 2.031 122.456 120.300 0.208 0.000 2.332 464 Y HA 0.201 4.755 4.550 0.006 0.000 0.325 464 Y C -0.411 175.610 175.900 0.203 0.000 1.054 464 Y CA -0.953 57.240 58.100 0.156 0.000 1.119 464 Y CB 1.231 39.808 38.460 0.195 0.000 1.168 464 Y HN 1.082 nan 8.280 nan 0.000 0.439 465 E N 4.403 124.453 120.200 -0.250 0.000 2.476 465 E HA -0.347 4.006 4.350 0.006 0.000 0.251 465 E C -0.193 176.420 176.600 0.021 0.000 1.130 465 E CA 0.810 57.125 56.400 -0.141 0.000 0.736 465 E CB -0.946 28.692 29.700 -0.104 0.000 1.298 465 E HN 0.862 nan 8.360 nan 0.000 0.400 466 N N -2.466 116.253 118.700 0.032 0.000 2.741 466 N HA -0.180 4.564 4.740 0.006 0.000 0.251 466 N C -0.685 174.857 175.510 0.053 0.000 1.112 466 N CA 1.368 54.444 53.050 0.043 0.000 0.750 466 N CB -1.046 37.466 38.487 0.041 0.000 1.119 466 N HN 0.194 nan 8.380 nan 0.000 0.561 467 V N 0.897 120.863 119.914 0.087 0.000 2.769 467 V HA 0.465 4.588 4.120 0.006 0.000 0.312 467 V C 0.321 176.302 176.094 -0.189 0.000 1.061 467 V CA -0.925 61.331 62.300 -0.074 0.000 0.931 467 V CB 2.758 34.518 31.823 -0.105 0.000 1.010 467 V HN 0.007 nan 8.190 nan 0.000 0.433 468 L N 3.925 124.917 121.223 -0.386 0.000 2.292 468 L HA 0.560 4.903 4.340 0.006 0.000 0.284 468 L C -0.791 175.634 176.870 -0.742 0.000 1.065 468 L CA 0.164 54.759 54.840 -0.409 0.000 0.806 468 L CB 0.890 42.687 42.059 -0.436 0.000 1.175 468 L HN 0.638 nan 8.230 nan 0.000 0.431 469 Y N 0.666 120.810 120.300 -0.261 0.000 2.638 469 Y HA 0.603 5.156 4.550 0.005 0.000 0.339 469 Y C 0.205 175.996 175.900 -0.182 0.000 1.084 469 Y CA -1.086 56.802 58.100 -0.353 0.000 1.068 469 Y CB 1.731 39.772 38.460 -0.699 0.000 1.294 469 Y HN 0.535 nan 8.280 nan 0.000 0.480 470 A N 1.170 124.056 122.820 0.111 0.000 2.540 470 A HA 0.779 5.103 4.320 0.006 0.000 0.340 470 A C -0.546 177.167 177.584 0.216 0.000 1.424 470 A CA -0.229 51.916 52.037 0.179 0.000 0.940 470 A CB -0.876 18.220 19.000 0.160 0.000 1.149 470 A HN 0.712 nan 8.150 nan 0.000 0.505 471 A N 1.875 124.874 122.820 0.298 0.000 2.320 471 A HA 0.833 5.157 4.320 0.006 0.000 0.334 471 A C 0.504 178.313 177.584 0.375 0.000 1.147 471 A CA -0.050 52.191 52.037 0.341 0.000 0.820 471 A CB 0.840 20.096 19.000 0.426 0.000 1.218 471 A HN 1.439 nan 8.150 nan 0.000 0.482 472 S N 0.654 116.446 115.700 0.152 0.000 2.651 472 S HA 0.399 4.873 4.470 0.006 0.000 0.291 472 S C -0.129 174.260 174.600 -0.351 0.000 1.141 472 S CA -0.785 57.425 58.200 0.017 0.000 1.027 472 S CB 1.008 64.137 63.200 -0.118 0.000 1.043 472 S HN 0.622 nan 8.310 nan 0.000 0.530 473 N N 1.256 119.412 118.700 -0.907 0.000 2.671 473 N HA 0.393 5.137 4.740 0.006 0.000 0.274 473 N C 0.305 175.448 175.510 -0.613 0.000 1.188 473 N CA 1.268 53.429 53.050 -1.481 0.000 1.065 473 N CB -0.994 36.654 38.487 -1.398 0.000 1.415 473 N HN 1.230 nan 8.380 nan 0.000 0.511 474 G N 0.250 108.795 108.800 -0.425 0.000 2.907 474 G HA2 0.416 4.379 3.960 0.006 0.000 0.686 474 G HA3 0.416 4.379 3.960 0.006 0.000 0.686 474 G C -0.226 174.526 174.900 -0.247 0.000 1.115 474 G CA -0.484 44.454 45.100 -0.270 0.000 0.760 474 G HN 0.832 nan 8.290 nan 0.000 0.620 475 G N -1.315 107.347 108.800 -0.231 0.000 2.320 475 G HA2 0.697 4.661 3.960 0.006 0.000 0.296 475 G HA3 0.697 4.661 3.960 0.006 0.000 0.296 475 G C 0.842 175.596 174.900 -0.243 0.000 1.306 475 G CA 0.777 45.735 45.100 -0.237 0.000 0.836 475 G HN 2.148 nan 8.290 nan 0.000 0.517 476 V N -2.263 117.510 119.914 -0.236 0.000 3.041 476 V HA 0.242 4.366 4.120 0.006 0.000 0.260 476 V C 0.750 176.665 176.094 -0.298 0.000 1.105 476 V CA 1.303 63.477 62.300 -0.210 0.000 1.125 476 V CB -0.630 31.113 31.823 -0.134 0.000 0.730 476 V HN 0.462 nan 8.190 nan 0.000 0.479 477 Q N 1.368 120.875 119.800 -0.488 0.000 2.230 477 Q HA 0.411 4.754 4.340 0.006 0.000 0.248 477 Q C 1.600 177.121 176.000 -0.799 0.000 0.915 477 Q CA 0.616 55.947 55.803 -0.787 0.000 0.900 477 Q CB 1.587 29.393 28.738 -1.554 0.000 1.229 477 Q HN 0.577 nan 8.270 nan 0.000 0.439 478 T N -1.165 112.989 114.554 -0.666 0.000 2.759 478 T HA -0.210 4.143 4.350 0.006 0.000 0.269 478 T C 1.253 175.438 174.700 -0.858 0.000 1.042 478 T CA 1.687 63.485 62.100 -0.503 0.000 1.140 478 T CB -0.474 68.261 68.868 -0.222 0.000 0.864 478 T HN 0.637 nan 8.240 nan 0.000 0.455 479 F N 1.374 120.751 119.950 -0.956 0.000 2.771 479 F HA 0.358 4.888 4.527 0.005 0.000 0.299 479 F C 0.911 176.313 175.800 -0.662 0.000 1.177 479 F CA -0.550 56.640 58.000 -1.349 0.000 1.450 479 F CB -0.728 37.447 39.000 -1.376 0.000 1.114 479 F HN 0.030 nan 8.300 nan 0.000 0.587 480 D N 0.250 120.320 120.400 -0.550 0.000 2.328 480 D HA -0.009 4.635 4.640 0.006 0.000 0.221 480 D C 0.658 176.842 176.300 -0.194 0.000 1.072 480 D CA 0.239 54.078 54.000 -0.268 0.000 0.850 480 D CB 0.073 40.657 40.800 -0.361 0.000 0.922 480 D HN 0.242 nan 8.370 nan 0.000 0.516 481 S N 0.691 116.265 115.700 -0.211 0.000 2.593 481 S HA -0.081 4.393 4.470 0.006 0.000 0.300 481 S C 1.401 176.006 174.600 0.008 0.000 1.267 481 S CA 0.059 58.210 58.200 -0.083 0.000 1.065 481 S CB 0.686 63.898 63.200 0.020 0.000 0.807 481 S HN 0.060 nan 8.310 nan 0.000 0.499 482 K N 2.495 122.872 120.400 -0.038 0.000 2.288 482 K HA -0.027 4.296 4.320 0.006 0.000 0.201 482 K C 0.531 177.169 176.600 0.064 0.000 1.048 482 K CA 0.595 56.864 56.287 -0.029 0.000 0.956 482 K CB -0.236 32.212 32.500 -0.087 0.000 0.746 482 K HN 0.569 nan 8.250 nan 0.000 0.461 483 T N 1.620 116.211 114.554 0.062 0.000 2.793 483 T HA -0.053 4.300 4.350 0.006 0.000 0.289 483 T C 0.500 175.252 174.700 0.087 0.000 0.956 483 T CA 0.441 62.583 62.100 0.070 0.000 1.177 483 T CB 0.545 69.457 68.868 0.073 0.000 0.897 483 T HN 0.279 nan 8.240 nan 0.000 0.533 484 S N 2.388 118.125 115.700 0.063 0.000 3.476 484 S HA -0.227 4.246 4.470 0.006 0.000 0.309 484 S C 0.934 175.536 174.600 0.002 0.000 1.222 484 S CA 0.842 59.058 58.200 0.026 0.000 0.922 484 S CB -1.957 61.251 63.200 0.012 0.000 1.023 484 S HN 0.725 nan 8.310 nan 0.000 0.591 485 F N 2.376 122.278 119.950 -0.079 0.000 2.046 485 F HA -0.110 4.420 4.527 0.005 0.000 0.297 485 F C 1.830 177.545 175.800 -0.142 0.000 1.123 485 F CA 2.589 60.526 58.000 -0.104 0.000 1.199 485 F CB -0.727 38.216 39.000 -0.095 0.000 0.972 485 F HN 0.411 nan 8.300 nan 0.000 0.474 486 N N 0.837 119.518 118.700 -0.031 0.000 2.094 486 N HA -0.229 4.515 4.740 0.006 0.000 0.191 486 N C 1.498 176.848 175.510 -0.267 0.000 1.023 486 N CA 1.709 54.663 53.050 -0.159 0.000 0.857 486 N CB -0.635 37.829 38.487 -0.038 0.000 1.013 486 N HN 0.339 nan 8.380 nan 0.000 0.426 487 N N 0.636 119.217 118.700 -0.200 0.000 2.171 487 N HA -0.083 4.661 4.740 0.006 0.000 0.184 487 N C 0.582 175.903 175.510 -0.314 0.000 1.021 487 N CA 0.869 53.799 53.050 -0.200 0.000 0.854 487 N CB -0.345 38.085 38.487 -0.095 0.000 0.994 487 N HN 0.268 nan 8.380 nan 0.000 0.426 488 D N 0.000 120.162 120.400 -0.397 0.000 2.350 488 D HA -0.067 4.577 4.640 0.006 0.000 0.216 488 D C 1.466 177.407 176.300 -0.599 0.000 0.968 488 D CA 0.392 54.023 54.000 -0.616 0.000 0.894 488 D CB 0.147 40.543 40.800 -0.673 0.000 0.909 488 D HN 0.263 nan 8.370 nan 0.000 0.520 489 V N -3.234 116.298 119.914 -0.636 0.000 3.276 489 V HA 0.342 4.466 4.120 0.006 0.000 0.319 489 V C 0.261 176.089 176.094 -0.442 0.000 1.427 489 V CA -0.375 61.641 62.300 -0.474 0.000 1.102 489 V CB 0.222 31.643 31.823 -0.669 0.000 1.020 489 V HN -0.198 nan 8.190 nan 0.000 0.456 490 S N 1.395 116.691 115.700 -0.673 0.000 2.449 490 S HA 0.846 5.319 4.470 0.006 0.000 0.310 490 S C -1.033 173.148 174.600 -0.699 0.000 1.096 490 S CA -0.179 57.746 58.200 -0.459 0.000 1.095 490 S CB 1.023 64.052 63.200 -0.284 0.000 1.007 490 S HN 0.400 nan 8.310 nan 0.000 0.474 491 F N 1.114 121.052 119.950 -0.020 0.000 2.565 491 F HA 0.413 4.943 4.527 0.005 0.000 0.313 491 F C 0.411 176.204 175.800 -0.013 0.000 1.091 491 F CA -0.949 57.041 58.000 -0.017 0.000 0.915 491 F CB 1.255 40.247 39.000 -0.014 0.000 1.208 491 F HN 0.300 nan 8.300 nan 0.000 0.453 492 E N 3.012 123.303 120.200 0.151 0.000 2.259 492 E HA 0.343 4.697 4.350 0.006 0.000 0.281 492 E C -0.367 176.314 176.600 0.135 0.000 1.027 492 E CA -0.278 56.178 56.400 0.093 0.000 0.838 492 E CB 1.684 31.410 29.700 0.044 0.000 1.066 492 E HN 0.496 nan 8.360 nan 0.000 0.401 493 I N 3.384 124.020 120.570 0.110 0.000 2.352 493 I HA 0.096 4.269 4.170 0.006 0.000 0.290 493 I C 0.784 176.971 176.117 0.117 0.000 1.036 493 I CA 0.184 61.574 61.300 0.149 0.000 1.336 493 I CB 0.448 38.505 38.000 0.096 0.000 1.407 493 I HN 0.243 nan 8.210 nan 0.000 0.497 494 E N 3.611 123.897 120.200 0.143 0.000 2.393 494 E HA 0.414 4.767 4.350 0.006 0.000 0.265 494 E C -0.740 175.879 176.600 0.031 0.000 0.941 494 E CA -1.000 55.448 56.400 0.080 0.000 0.801 494 E CB 1.488 31.249 29.700 0.102 0.000 1.313 494 E HN 0.395 nan 8.360 nan 0.000 0.435 495 T N 1.280 115.808 114.554 -0.043 0.000 2.946 495 T HA 0.202 4.555 4.350 0.006 0.000 0.311 495 T C 0.118 174.722 174.700 -0.160 0.000 1.063 495 T CA -0.209 61.845 62.100 -0.076 0.000 1.139 495 T CB 0.524 69.332 68.868 -0.100 0.000 0.994 495 T HN 0.515 nan 8.240 nan 0.000 0.547 496 A N 2.244 125.011 122.820 -0.088 0.000 2.462 496 A HA 0.416 4.739 4.320 0.006 0.000 0.243 496 A C 0.899 178.391 177.584 -0.155 0.000 1.076 496 A CA -0.447 51.539 52.037 -0.085 0.000 0.773 496 A CB -0.238 18.761 19.000 -0.003 0.000 1.010 496 A HN 0.825 nan 8.150 nan 0.000 0.493 497 F N 2.087 121.977 119.950 -0.101 0.000 2.216 497 F HA -0.081 4.449 4.527 0.006 0.000 0.300 497 F C 2.463 178.204 175.800 -0.098 0.000 1.085 497 F CA 1.963 59.886 58.000 -0.128 0.000 1.326 497 F CB -0.179 38.706 39.000 -0.193 0.000 1.027 497 F HN 0.597 nan 8.300 nan 0.000 0.497 498 A N -0.721 122.145 122.820 0.076 0.000 2.261 498 A HA 0.295 4.618 4.320 0.006 0.000 0.208 498 A C 0.967 178.550 177.584 -0.002 0.000 1.223 498 A CA 0.933 52.978 52.037 0.013 0.000 0.833 498 A CB -0.828 18.153 19.000 -0.031 0.000 0.830 498 A HN 0.300 nan 8.150 nan 0.000 0.483 499 S N 0.000 115.698 115.700 -0.004 0.000 2.498 499 S HA 0.000 4.473 4.470 0.006 0.000 0.327 499 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 499 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 499 S HN 0.000 nan 8.310 nan 0.000 0.517