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 1qi6_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.680 174.700 -0.034 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 3 K N 1.979 122.359 120.400 -0.033 0.000 2.166 3 K HA 0.237 4.556 4.320 -0.002 0.000 0.273 3 K C -0.044 176.498 176.600 -0.097 0.000 1.095 3 K CA 0.257 56.490 56.287 -0.091 0.000 0.985 3 K CB -0.466 32.004 32.500 -0.050 0.000 1.172 3 K HN 0.573 nan 8.250 nan 0.000 0.401 4 Q N 3.703 123.424 119.800 -0.132 0.000 2.314 4 Q HA 0.151 4.489 4.340 -0.002 0.000 0.257 4 Q C -0.820 175.090 176.000 -0.151 0.000 0.975 4 Q CA -0.505 55.259 55.803 -0.065 0.000 0.933 4 Q CB 0.617 29.336 28.738 -0.032 0.000 1.195 4 Q HN 0.474 nan 8.270 nan 0.000 0.426 5 Y N 1.469 121.764 120.300 -0.009 0.000 2.307 5 Y HA 0.280 4.829 4.550 -0.002 0.000 0.324 5 Y C 0.361 176.298 175.900 0.061 0.000 1.238 5 Y CA -0.162 57.943 58.100 0.008 0.000 1.280 5 Y CB 0.973 39.445 38.460 0.020 0.000 1.248 5 Y HN 0.335 nan 8.280 nan 0.000 0.508 6 K N 1.386 121.947 120.400 0.269 0.000 2.340 6 K HA 0.378 4.697 4.320 -0.002 0.000 0.244 6 K C -0.959 175.935 176.600 0.490 0.000 0.973 6 K CA -1.210 55.275 56.287 0.330 0.000 0.828 6 K CB 1.343 34.058 32.500 0.357 0.000 1.226 6 K HN 0.533 nan 8.250 nan 0.000 0.437 7 N N 0.984 119.894 118.700 0.351 0.000 2.515 7 N HA 0.111 4.850 4.740 -0.002 0.000 0.279 7 N C -1.267 174.379 175.510 0.226 0.000 1.164 7 N CA -0.199 53.011 53.050 0.266 0.000 0.982 7 N CB 0.693 39.236 38.487 0.093 0.000 1.170 7 N HN 0.434 nan 8.380 nan 0.000 0.474 8 Y N 1.880 122.091 120.300 -0.147 0.000 2.454 8 Y HA 0.330 4.878 4.550 -0.002 0.000 0.345 8 Y C -0.816 174.895 175.900 -0.314 0.000 0.970 8 Y CA -0.539 57.239 58.100 -0.538 0.000 1.204 8 Y CB 0.310 38.326 38.460 -0.740 0.000 1.122 8 Y HN 0.089 nan 8.280 nan 0.000 0.514 9 V N 5.929 125.524 119.914 -0.532 0.000 2.483 9 V HA 0.216 4.335 4.120 -0.002 0.000 0.297 9 V C 0.004 175.825 176.094 -0.456 0.000 1.027 9 V CA -1.363 60.698 62.300 -0.398 0.000 0.855 9 V CB 1.438 33.187 31.823 -0.124 0.000 0.995 9 V HN 0.813 nan 8.190 nan 0.000 0.424 10 N N 3.683 122.098 118.700 -0.474 0.000 2.714 10 N HA -0.202 4.537 4.740 -0.002 0.000 0.252 10 N C 1.057 176.329 175.510 -0.398 0.000 1.014 10 N CA 1.840 54.664 53.050 -0.377 0.000 0.735 10 N CB -0.964 37.370 38.487 -0.256 0.000 0.924 10 N HN 1.764 nan 8.380 nan 0.000 0.540 11 G N -1.452 106.919 108.800 -0.714 0.000 2.148 11 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 11 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 11 G C -0.464 174.197 174.900 -0.397 0.000 0.981 11 G CA 0.679 45.461 45.100 -0.531 0.000 0.670 11 G HN 0.592 nan 8.290 nan 0.000 0.528 12 E N -1.358 118.513 120.200 -0.550 0.000 2.317 12 E HA 0.500 4.849 4.350 -0.002 0.000 0.270 12 E C -0.924 175.531 176.600 -0.243 0.000 0.885 12 E CA -0.958 55.312 56.400 -0.217 0.000 0.760 12 E CB 1.135 30.790 29.700 -0.075 0.000 1.227 12 E HN 0.253 nan 8.360 nan 0.000 0.434 13 W N 1.724 123.109 121.300 0.142 0.000 2.338 13 W HA 0.343 5.002 4.660 -0.002 0.000 0.307 13 W C 0.405 176.972 176.519 0.080 0.000 1.167 13 W CA -0.403 57.042 57.345 0.166 0.000 1.208 13 W CB 1.010 30.572 29.460 0.170 0.000 1.228 13 W HN 0.036 nan 8.180 nan 0.000 0.499 14 K N 3.834 124.393 120.400 0.265 0.000 2.378 14 K HA 0.558 4.877 4.320 -0.002 0.000 0.252 14 K C -0.764 175.916 176.600 0.133 0.000 0.931 14 K CA -0.926 55.449 56.287 0.146 0.000 0.794 14 K CB 2.226 34.763 32.500 0.060 0.000 1.181 14 K HN 0.308 nan 8.250 nan 0.000 0.425 15 L N 0.952 122.228 121.223 0.089 0.000 2.387 15 L HA 0.439 4.778 4.340 -0.002 0.000 0.266 15 L C 0.124 177.014 176.870 0.033 0.000 1.059 15 L CA -0.459 54.421 54.840 0.066 0.000 0.801 15 L CB 1.847 43.934 42.059 0.047 0.000 1.223 15 L HN 0.619 nan 8.230 nan 0.000 0.456 16 S N -0.846 114.868 115.700 0.024 0.000 2.726 16 S HA 0.170 4.639 4.470 -0.002 0.000 0.308 16 S C 0.680 175.280 174.600 -0.000 0.000 1.115 16 S CA -0.670 57.532 58.200 0.003 0.000 0.965 16 S CB 1.880 65.080 63.200 -0.001 0.000 1.145 16 S HN 0.674 nan 8.310 nan 0.000 0.532 17 E N 0.560 120.753 120.200 -0.010 0.000 2.150 17 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 17 E C -0.211 176.387 176.600 -0.004 0.000 0.985 17 E CA 0.866 57.260 56.400 -0.010 0.000 0.814 17 E CB 0.136 29.826 29.700 -0.017 0.000 0.752 17 E HN 0.394 nan 8.360 nan 0.000 0.466 18 N N 0.630 119.328 118.700 -0.004 0.000 2.404 18 N HA 0.184 4.923 4.740 -0.002 0.000 0.297 18 N C -0.739 174.776 175.510 0.008 0.000 1.163 18 N CA -0.326 52.725 53.050 0.001 0.000 0.864 18 N CB 1.770 40.255 38.487 -0.003 0.000 1.247 18 N HN 0.175 nan 8.380 nan 0.000 0.510 19 E N -0.303 119.905 120.200 0.013 0.000 2.456 19 E HA 0.652 5.001 4.350 -0.002 0.000 0.276 19 E C -1.227 175.385 176.600 0.020 0.000 0.981 19 E CA -0.779 55.633 56.400 0.020 0.000 0.814 19 E CB 1.588 31.302 29.700 0.024 0.000 1.382 19 E HN 0.376 nan 8.360 nan 0.000 0.459 20 I N 0.965 121.547 120.570 0.020 0.000 2.466 20 I HA 0.337 4.506 4.170 -0.002 0.000 0.289 20 I C -0.519 175.599 176.117 0.002 0.000 1.026 20 I CA -0.996 60.316 61.300 0.020 0.000 1.078 20 I CB 1.947 39.959 38.000 0.020 0.000 1.249 20 I HN 0.329 nan 8.210 nan 0.000 0.429 21 K N 6.071 126.469 120.400 -0.004 0.000 2.249 21 K HA 0.541 4.860 4.320 -0.002 0.000 0.280 21 K C -0.744 175.747 176.600 -0.181 0.000 1.033 21 K CA -0.545 55.672 56.287 -0.116 0.000 0.946 21 K CB 1.432 33.851 32.500 -0.136 0.000 1.005 21 K HN 0.371 nan 8.250 nan 0.000 0.469 22 I N 3.599 123.990 120.570 -0.297 0.000 2.441 22 I HA 0.299 4.468 4.170 -0.002 0.000 0.295 22 I C -0.376 175.491 176.117 -0.416 0.000 0.994 22 I CA -0.743 60.430 61.300 -0.212 0.000 1.144 22 I CB 0.765 38.700 38.000 -0.109 0.000 1.314 22 I HN 0.516 nan 8.210 nan 0.000 0.445 23 Y N 2.576 122.884 120.300 0.014 0.000 2.587 23 Y HA 0.386 4.935 4.550 -0.002 0.000 0.337 23 Y C 0.419 176.329 175.900 0.017 0.000 1.065 23 Y CA -0.975 57.135 58.100 0.016 0.000 1.126 23 Y CB 1.107 39.574 38.460 0.012 0.000 1.279 23 Y HN 0.432 nan 8.280 nan 0.000 0.489 24 E N 2.686 122.995 120.200 0.182 0.000 2.194 24 E HA 0.147 4.496 4.350 -0.002 0.000 0.284 24 E C -1.975 174.688 176.600 0.104 0.000 1.035 24 E CA -1.663 54.806 56.400 0.114 0.000 0.836 24 E CB 0.934 30.689 29.700 0.091 0.000 1.070 24 E HN 0.388 nan 8.360 nan 0.000 0.401 25 P HA -0.212 nan 4.420 nan 0.000 0.219 25 P C 0.718 178.048 177.300 0.049 0.000 1.146 25 P CA 1.112 64.246 63.100 0.057 0.000 0.808 25 P CB 0.331 32.062 31.700 0.052 0.000 0.779 26 A N -0.840 122.015 122.820 0.058 0.000 1.956 26 A HA -0.002 4.317 4.320 -0.002 0.000 0.212 26 A C 2.139 179.748 177.584 0.042 0.000 1.188 26 A CA 1.582 53.648 52.037 0.049 0.000 0.675 26 A CB -0.764 18.270 19.000 0.055 0.000 0.845 26 A HN 0.298 nan 8.150 nan 0.000 0.455 27 S N -3.240 112.490 115.700 0.051 0.000 2.520 27 S HA 0.419 4.888 4.470 -0.002 0.000 0.219 27 S C 1.461 176.091 174.600 0.050 0.000 1.028 27 S CA 1.196 59.424 58.200 0.046 0.000 0.921 27 S CB 0.296 63.525 63.200 0.048 0.000 0.844 27 S HN 1.843 nan 8.310 nan 0.000 0.495 28 G N 1.396 110.237 108.800 0.070 0.000 2.179 28 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.260 28 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.260 28 G C 0.350 175.347 174.900 0.163 0.000 0.977 28 G CA 0.037 45.177 45.100 0.068 0.000 0.641 28 G HN 1.373 nan 8.290 nan 0.000 0.533 29 A N 0.215 123.130 122.820 0.158 0.000 2.425 29 A HA 0.566 4.885 4.320 -0.002 0.000 0.249 29 A C 0.558 178.278 177.584 0.227 0.000 1.084 29 A CA 0.605 52.748 52.037 0.176 0.000 0.781 29 A CB 0.343 19.401 19.000 0.097 0.000 1.019 29 A HN 0.631 nan 8.150 nan 0.000 0.490 30 E N 1.645 121.958 120.200 0.189 0.000 2.344 30 E HA 0.191 4.540 4.350 -0.002 0.000 0.270 30 E C 0.143 176.698 176.600 -0.076 0.000 1.021 30 E CA -0.206 56.136 56.400 -0.097 0.000 0.887 30 E CB 0.453 30.076 29.700 -0.129 0.000 0.997 30 E HN 0.713 nan 8.360 nan 0.000 0.429 31 L N 3.375 124.520 121.223 -0.129 0.000 2.408 31 L HA 0.298 4.637 4.340 -0.002 0.000 0.215 31 L C 0.956 177.831 176.870 0.008 0.000 1.081 31 L CA 0.837 55.654 54.840 -0.037 0.000 0.840 31 L CB 0.263 42.299 42.059 -0.038 0.000 1.002 31 L HN 0.837 nan 8.230 nan 0.000 0.468 32 G N -0.838 107.933 108.800 -0.047 0.000 2.356 32 G HA2 0.119 4.078 3.960 -0.002 0.000 0.266 32 G HA3 0.119 4.078 3.960 -0.002 0.000 0.266 32 G C -1.404 173.499 174.900 0.006 0.000 1.312 32 G CA 0.030 45.167 45.100 0.062 0.000 0.922 32 G HN 0.146 nan 8.290 nan 0.000 0.480 33 S N -1.626 114.149 115.700 0.125 0.000 2.588 33 S HA 0.898 5.367 4.470 -0.002 0.000 0.275 33 S C -0.587 174.099 174.600 0.142 0.000 1.130 33 S CA 0.020 58.261 58.200 0.068 0.000 0.855 33 S CB 1.597 64.818 63.200 0.034 0.000 1.116 33 S HN 2.296 nan 8.310 nan 0.000 0.472 34 V N -2.368 117.588 119.914 0.071 0.000 2.962 34 V HA 0.815 4.934 4.120 -0.002 0.000 0.313 34 V C -3.279 172.850 176.094 0.058 0.000 1.099 34 V CA -2.922 59.426 62.300 0.081 0.000 0.971 34 V CB 1.112 32.950 31.823 0.024 0.000 1.028 34 V HN 0.730 nan 8.190 nan 0.000 0.430 35 P HA 0.365 nan 4.420 nan 0.000 0.269 35 P C -0.547 176.763 177.300 0.017 0.000 1.209 35 P CA 0.199 63.324 63.100 0.041 0.000 0.776 35 P CB 0.704 32.435 31.700 0.051 0.000 0.876 36 A N 3.978 126.802 122.820 0.008 0.000 2.801 36 A HA 0.374 4.693 4.320 -0.002 0.000 0.344 36 A C 0.285 177.859 177.584 -0.016 0.000 1.322 36 A CA -0.557 51.478 52.037 -0.003 0.000 0.913 36 A CB -0.696 18.303 19.000 -0.000 0.000 1.140 36 A HN 0.464 nan 8.150 nan 0.000 0.487 37 M N 1.729 121.314 119.600 -0.024 0.000 2.252 37 M HA 0.079 4.558 4.480 -0.002 0.000 0.321 37 M C 1.054 177.319 176.300 -0.058 0.000 1.070 37 M CA 0.523 55.798 55.300 -0.041 0.000 1.143 37 M CB 0.599 33.168 32.600 -0.053 0.000 1.498 37 M HN 0.787 nan 8.290 nan 0.000 0.445 38 S N -0.194 115.462 115.700 -0.073 0.000 2.690 38 S HA 0.338 4.807 4.470 -0.002 0.000 0.291 38 S C 1.047 175.556 174.600 -0.151 0.000 1.138 38 S CA -0.281 57.857 58.200 -0.103 0.000 1.013 38 S CB 1.372 64.519 63.200 -0.089 0.000 1.053 38 S HN 0.820 nan 8.310 nan 0.000 0.539 39 T N -1.214 113.186 114.554 -0.256 0.000 2.881 39 T HA -0.093 4.256 4.350 -0.002 0.000 0.270 39 T C 1.124 175.688 174.700 -0.227 0.000 1.068 39 T CA 1.459 63.280 62.100 -0.466 0.000 1.131 39 T CB -0.642 67.649 68.868 -0.961 0.000 0.871 39 T HN 0.644 nan 8.240 nan 0.000 0.479 40 E N 1.421 121.542 120.200 -0.133 0.000 2.107 40 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 40 E C 2.316 178.910 176.600 -0.011 0.000 0.982 40 E CA 1.065 57.442 56.400 -0.038 0.000 0.809 40 E CB -0.213 29.462 29.700 -0.043 0.000 0.756 40 E HN 0.700 nan 8.360 nan 0.000 0.459 41 E N -0.092 120.081 120.200 -0.046 0.000 2.150 41 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 41 E C 1.898 178.468 176.600 -0.050 0.000 0.985 41 E CA 0.772 57.155 56.400 -0.029 0.000 0.814 41 E CB 0.137 29.807 29.700 -0.049 0.000 0.752 41 E HN 0.069 nan 8.360 nan 0.000 0.466 42 V N 1.784 121.635 119.914 -0.106 0.000 2.453 42 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 42 V C 1.576 177.466 176.094 -0.340 0.000 1.048 42 V CA 1.690 63.833 62.300 -0.262 0.000 1.049 42 V CB -0.328 31.407 31.823 -0.146 0.000 0.672 42 V HN 0.195 nan 8.190 nan 0.000 0.457 43 D N -0.877 119.503 120.400 -0.034 0.000 2.144 43 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 43 D C 1.912 178.240 176.300 0.047 0.000 0.984 43 D CA 1.402 55.457 54.000 0.090 0.000 0.834 43 D CB -0.208 40.726 40.800 0.224 0.000 0.955 43 D HN 0.558 nan 8.370 nan 0.000 0.465 44 Y N 1.297 121.547 120.300 -0.084 0.000 2.263 44 Y HA -0.153 4.396 4.550 -0.002 0.000 0.292 44 Y C 2.188 178.019 175.900 -0.115 0.000 1.130 44 Y CA 0.741 58.794 58.100 -0.080 0.000 1.179 44 Y CB -0.263 38.147 38.460 -0.082 0.000 0.998 44 Y HN -0.219 nan 8.280 nan 0.000 0.532 45 V N -0.620 119.163 119.914 -0.218 0.000 2.295 45 V HA -0.327 3.792 4.120 -0.002 0.000 0.246 45 V C 2.079 178.052 176.094 -0.201 0.000 1.049 45 V CA 2.097 64.222 62.300 -0.292 0.000 1.024 45 V CB -0.979 30.655 31.823 -0.316 0.000 0.648 45 V HN 0.353 nan 8.190 nan 0.000 0.447 46 Y N 0.661 120.818 120.300 -0.238 0.000 2.200 46 Y HA -0.090 4.459 4.550 -0.002 0.000 0.290 46 Y C 2.564 178.341 175.900 -0.204 0.000 1.137 46 Y CA 0.669 58.620 58.100 -0.247 0.000 1.163 46 Y CB -1.464 36.770 38.460 -0.376 0.000 0.988 46 Y HN 0.209 nan 8.280 nan 0.000 0.518 47 A N -0.555 122.245 122.820 -0.033 0.000 1.902 47 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 47 A C 2.505 179.987 177.584 -0.169 0.000 1.181 47 A CA 1.998 53.992 52.037 -0.072 0.000 0.623 47 A CB -0.947 18.021 19.000 -0.053 0.000 0.818 47 A HN 0.393 nan 8.150 nan 0.000 0.443 48 S N -0.033 115.469 115.700 -0.329 0.000 2.368 48 S HA -0.021 4.448 4.470 -0.002 0.000 0.225 48 S C 2.289 176.758 174.600 -0.219 0.000 1.030 48 S CA 1.156 59.145 58.200 -0.352 0.000 0.999 48 S CB -0.447 62.428 63.200 -0.542 0.000 0.844 48 S HN 0.793 nan 8.310 nan 0.000 0.459 49 A N 2.120 124.833 122.820 -0.179 0.000 1.898 49 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 49 A C 2.045 179.571 177.584 -0.097 0.000 1.181 49 A CA 1.140 53.093 52.037 -0.139 0.000 0.620 49 A CB -0.307 18.631 19.000 -0.103 0.000 0.819 49 A HN 0.240 nan 8.150 nan 0.000 0.442 50 K N 0.071 120.426 120.400 -0.075 0.000 2.148 50 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 50 K C 1.889 178.466 176.600 -0.038 0.000 1.050 50 K CA 1.513 57.771 56.287 -0.047 0.000 0.942 50 K CB -0.297 32.183 32.500 -0.032 0.000 0.724 50 K HN 0.606 nan 8.250 nan 0.000 0.446 51 K N 0.743 121.109 120.400 -0.056 0.000 2.097 51 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 51 K C 1.869 178.449 176.600 -0.033 0.000 1.050 51 K CA 1.093 57.354 56.287 -0.044 0.000 0.938 51 K CB 0.035 32.496 32.500 -0.066 0.000 0.718 51 K HN 0.077 nan 8.250 nan 0.000 0.442 52 A N 0.562 123.350 122.820 -0.053 0.000 2.132 52 A HA -0.061 4.258 4.320 -0.002 0.000 0.213 52 A C 1.956 179.557 177.584 0.029 0.000 1.154 52 A CA 0.357 52.375 52.037 -0.032 0.000 0.753 52 A CB -0.240 18.703 19.000 -0.095 0.000 0.826 52 A HN 0.321 nan 8.150 nan 0.000 0.469 53 Q N 0.428 120.243 119.800 0.024 0.000 2.045 53 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 53 Q C -0.660 175.416 176.000 0.126 0.000 0.991 53 Q CA 2.443 58.301 55.803 0.092 0.000 0.851 53 Q CB -1.266 27.502 28.738 0.049 0.000 0.911 53 Q HN 0.425 nan 8.270 nan 0.000 0.418 54 P HA -0.145 nan 4.420 nan 0.000 0.215 54 P C 0.840 178.178 177.300 0.063 0.000 1.157 54 P CA 2.319 65.449 63.100 0.051 0.000 0.874 54 P CB -0.346 31.372 31.700 0.030 0.000 0.790 55 A N -1.609 121.262 122.820 0.086 0.000 2.015 55 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 55 A C 2.179 179.858 177.584 0.159 0.000 1.163 55 A CA 0.875 52.970 52.037 0.096 0.000 0.646 55 A CB -1.763 17.294 19.000 0.095 0.000 0.806 55 A HN 0.331 nan 8.150 nan 0.000 0.448 56 W N 0.680 121.964 121.300 -0.026 0.000 2.407 56 W HA -0.120 4.539 4.660 -0.002 0.000 0.305 56 W C 2.286 178.776 176.519 -0.049 0.000 1.196 56 W CA 1.315 58.643 57.345 -0.029 0.000 1.311 56 W CB -0.183 29.256 29.460 -0.035 0.000 1.135 56 W HN 0.372 nan 8.180 nan 0.000 0.514 57 R N 0.974 121.469 120.500 -0.008 0.000 2.120 57 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 57 R C 2.147 178.328 176.300 -0.197 0.000 1.123 57 R CA 1.613 57.620 56.100 -0.155 0.000 0.975 57 R CB -0.570 29.702 30.300 -0.046 0.000 0.866 57 R HN 0.109 nan 8.270 nan 0.000 0.446 58 A N 1.129 123.882 122.820 -0.111 0.000 2.119 58 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 58 A C 1.088 178.590 177.584 -0.137 0.000 1.153 58 A CA 0.332 52.310 52.037 -0.099 0.000 0.692 58 A CB -0.191 18.787 19.000 -0.037 0.000 0.799 58 A HN 0.228 nan 8.150 nan 0.000 0.458 59 L N 0.816 121.921 121.223 -0.195 0.000 2.472 59 L HA 0.180 4.519 4.340 -0.002 0.000 0.260 59 L C 1.095 177.795 176.870 -0.282 0.000 1.209 59 L CA -0.326 54.389 54.840 -0.209 0.000 0.817 59 L CB 0.672 42.575 42.059 -0.260 0.000 1.106 59 L HN 0.408 nan 8.230 nan 0.000 0.479 60 S N -0.530 115.047 115.700 -0.205 0.000 2.632 60 S HA 0.152 4.621 4.470 -0.002 0.000 0.267 60 S C 0.795 175.260 174.600 -0.226 0.000 1.276 60 S CA -0.522 57.567 58.200 -0.185 0.000 0.998 60 S CB 0.524 63.682 63.200 -0.071 0.000 0.953 60 S HN 0.423 nan 8.310 nan 0.000 0.547 61 Y N 0.439 120.664 120.300 -0.125 0.000 2.165 61 Y HA -0.097 4.452 4.550 -0.002 0.000 0.286 61 Y C 2.260 178.097 175.900 -0.104 0.000 1.155 61 Y CA 1.411 59.436 58.100 -0.126 0.000 1.164 61 Y CB -0.599 37.805 38.460 -0.093 0.000 0.978 61 Y HN 0.689 nan 8.280 nan 0.000 0.513 62 I N 0.505 121.121 120.570 0.077 0.000 2.264 62 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 62 I C 1.974 178.084 176.117 -0.012 0.000 1.111 62 I CA 1.754 63.072 61.300 0.029 0.000 1.382 62 I CB -0.380 37.630 38.000 0.016 0.000 1.060 62 I HN 0.244 nan 8.210 nan 0.000 0.418 63 E N -0.229 119.939 120.200 -0.054 0.000 2.107 63 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 63 E C 2.323 178.902 176.600 -0.035 0.000 0.982 63 E CA 0.795 57.143 56.400 -0.085 0.000 0.809 63 E CB -0.155 29.493 29.700 -0.087 0.000 0.756 63 E HN 0.485 nan 8.360 nan 0.000 0.459 64 R N 0.378 120.834 120.500 -0.075 0.000 2.115 64 R HA -0.022 4.317 4.340 -0.002 0.000 0.230 64 R C 2.283 178.645 176.300 0.104 0.000 1.111 64 R CA 0.952 57.032 56.100 -0.033 0.000 0.976 64 R CB -0.145 29.942 30.300 -0.356 0.000 0.870 64 R HN 0.083 nan 8.270 nan 0.000 0.445 65 A N 1.163 123.996 122.820 0.022 0.000 1.929 65 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 65 A C 2.337 179.889 177.584 -0.053 0.000 1.176 65 A CA 1.384 53.386 52.037 -0.059 0.000 0.628 65 A CB -0.413 18.562 19.000 -0.041 0.000 0.816 65 A HN 0.353 nan 8.150 nan 0.000 0.444 66 A N -1.247 121.600 122.820 0.046 0.000 1.902 66 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 66 A C 2.073 179.698 177.584 0.068 0.000 1.181 66 A CA 1.597 53.672 52.037 0.064 0.000 0.623 66 A CB -0.784 18.181 19.000 -0.058 0.000 0.818 66 A HN 0.533 nan 8.150 nan 0.000 0.443 67 Y N 0.109 120.458 120.300 0.082 0.000 2.114 67 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 67 Y C 2.269 178.192 175.900 0.037 0.000 1.143 67 Y CA 1.538 59.700 58.100 0.102 0.000 1.135 67 Y CB -0.590 38.008 38.460 0.230 0.000 0.980 67 Y HN 0.188 nan 8.280 nan 0.000 0.499 68 L N -1.248 120.087 121.223 0.187 0.000 2.131 68 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 68 L C 2.372 179.216 176.870 -0.045 0.000 1.092 68 L CA 1.214 56.065 54.840 0.019 0.000 0.759 68 L CB -0.645 41.400 42.059 -0.024 0.000 0.903 68 L HN 0.348 nan 8.230 nan 0.000 0.435 69 H N -0.042 119.046 119.070 0.030 0.000 2.389 69 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 69 H C 2.222 177.532 175.328 -0.029 0.000 1.081 69 H CA 1.227 57.271 56.048 -0.007 0.000 1.345 69 H CB 0.078 29.836 29.762 -0.007 0.000 1.393 69 H HN 0.286 nan 8.280 nan 0.000 0.520 70 K N 0.668 121.129 120.400 0.102 0.000 2.097 70 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 70 K C 2.106 178.680 176.600 -0.044 0.000 1.050 70 K CA 0.773 57.081 56.287 0.035 0.000 0.938 70 K CB 0.142 32.676 32.500 0.057 0.000 0.718 70 K HN -0.031 nan 8.250 nan 0.000 0.442 71 V N 1.337 121.177 119.914 -0.123 0.000 2.287 71 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 71 V C 2.408 178.358 176.094 -0.240 0.000 1.053 71 V CA 2.076 64.181 62.300 -0.324 0.000 1.027 71 V CB -0.713 30.701 31.823 -0.682 0.000 0.646 71 V HN 0.471 nan 8.190 nan 0.000 0.447 72 A N -0.178 122.558 122.820 -0.140 0.000 1.933 72 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 72 A C 1.977 179.533 177.584 -0.047 0.000 1.175 72 A CA 1.964 53.956 52.037 -0.074 0.000 0.628 72 A CB -0.584 18.418 19.000 0.003 0.000 0.814 72 A HN 0.547 nan 8.150 nan 0.000 0.444 73 D N 0.064 120.446 120.400 -0.030 0.000 2.144 73 D HA -0.095 4.544 4.640 -0.002 0.000 0.200 73 D C 1.848 178.127 176.300 -0.034 0.000 0.978 73 D CA 1.044 55.029 54.000 -0.024 0.000 0.833 73 D CB -0.327 40.465 40.800 -0.014 0.000 0.961 73 D HN 0.532 nan 8.370 nan 0.000 0.470 74 I N 0.510 121.049 120.570 -0.051 0.000 2.252 74 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 74 I C 2.403 178.491 176.117 -0.048 0.000 1.102 74 I CA 0.632 61.903 61.300 -0.049 0.000 1.385 74 I CB -0.147 37.812 38.000 -0.067 0.000 1.064 74 I HN -0.024 nan 8.210 nan 0.000 0.414 75 L N -0.335 120.846 121.223 -0.069 0.000 2.046 75 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 75 L C 2.696 179.546 176.870 -0.033 0.000 1.077 75 L CA 1.117 55.925 54.840 -0.053 0.000 0.747 75 L CB -0.444 41.572 42.059 -0.071 0.000 0.896 75 L HN 0.300 nan 8.230 nan 0.000 0.432 76 M N -0.754 118.826 119.600 -0.033 0.000 2.159 76 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 76 M C 2.325 178.615 176.300 -0.016 0.000 1.063 76 M CA 1.514 56.800 55.300 -0.023 0.000 1.110 76 M CB -1.172 31.416 32.600 -0.021 0.000 1.374 76 M HN 0.243 nan 8.290 nan 0.000 0.411 77 R N 0.389 120.879 120.500 -0.015 0.000 2.075 77 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 77 R C 0.248 176.548 176.300 -0.001 0.000 1.126 77 R CA 1.447 57.542 56.100 -0.008 0.000 0.963 77 R CB 0.055 30.350 30.300 -0.008 0.000 0.858 77 R HN 0.255 nan 8.270 nan 0.000 0.435 78 D N 0.598 120.997 120.400 -0.002 0.000 2.460 78 D HA -0.008 4.631 4.640 -0.002 0.000 0.229 78 D C 0.986 177.292 176.300 0.010 0.000 1.170 78 D CA 0.137 54.142 54.000 0.008 0.000 0.827 78 D CB 0.566 41.372 40.800 0.010 0.000 0.973 78 D HN 0.454 nan 8.370 nan 0.000 0.496 79 K N 0.671 121.070 120.400 -0.001 0.000 2.063 79 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 79 K C 1.289 177.884 176.600 -0.008 0.000 1.048 79 K CA 1.111 57.389 56.287 -0.015 0.000 0.928 79 K CB -0.017 32.465 32.500 -0.032 0.000 0.713 79 K HN -0.095 nan 8.250 nan 0.000 0.442 80 E N 1.306 121.524 120.200 0.029 0.000 2.106 80 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 80 E C 1.928 178.603 176.600 0.124 0.000 0.984 80 E CA 1.129 57.590 56.400 0.101 0.000 0.806 80 E CB -0.003 29.779 29.700 0.136 0.000 0.750 80 E HN 0.338 nan 8.360 nan 0.000 0.458 81 K N 0.416 120.862 120.400 0.077 0.000 2.002 81 K HA -0.103 4.216 4.320 -0.002 0.000 0.209 81 K C 1.964 178.607 176.600 0.072 0.000 1.048 81 K CA 1.325 57.655 56.287 0.071 0.000 0.930 81 K CB -0.113 32.415 32.500 0.047 0.000 0.714 81 K HN 0.075 nan 8.250 nan 0.000 0.438 82 I N -0.089 120.512 120.570 0.051 0.000 2.286 82 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 82 I C 2.422 178.559 176.117 0.033 0.000 1.104 82 I CA 1.188 62.514 61.300 0.044 0.000 1.397 82 I CB -0.549 37.470 38.000 0.032 0.000 1.072 82 I HN 0.338 nan 8.210 nan 0.000 0.417 83 G N 0.779 109.581 108.800 0.004 0.000 2.442 83 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 83 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 83 G C 1.884 176.814 174.900 0.051 0.000 1.141 83 G CA 0.879 45.942 45.100 -0.061 0.000 0.763 83 G HN 0.482 nan 8.290 nan 0.000 0.554 84 A N 0.822 123.765 122.820 0.204 0.000 1.883 84 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 84 A C 2.404 180.081 177.584 0.156 0.000 1.186 84 A CA 1.486 53.696 52.037 0.287 0.000 0.624 84 A CB -0.357 18.769 19.000 0.210 0.000 0.822 84 A HN 0.393 nan 8.150 nan 0.000 0.444 85 I N -0.931 119.700 120.570 0.100 0.000 2.406 85 I HA -0.146 4.023 4.170 -0.002 0.000 0.249 85 I C 2.351 178.497 176.117 0.048 0.000 1.122 85 I CA 0.829 62.169 61.300 0.066 0.000 1.431 85 I CB -0.214 37.818 38.000 0.053 0.000 1.087 85 I HN 0.395 nan 8.210 nan 0.000 0.424 86 L N 0.305 121.552 121.223 0.039 0.000 2.083 86 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 86 L C 2.550 179.436 176.870 0.026 0.000 1.083 86 L CA 1.921 56.773 54.840 0.022 0.000 0.752 86 L CB -0.805 41.252 42.059 -0.003 0.000 0.899 86 L HN 0.151 nan 8.230 nan 0.000 0.433 87 S N -0.736 114.990 115.700 0.044 0.000 2.368 87 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 87 S C 2.039 176.689 174.600 0.084 0.000 1.030 87 S CA 1.707 59.947 58.200 0.066 0.000 0.999 87 S CB -0.182 63.107 63.200 0.149 0.000 0.844 87 S HN 0.619 nan 8.310 nan 0.000 0.459 88 K N 0.447 120.897 120.400 0.083 0.000 2.167 88 K HA 0.072 4.391 4.320 -0.002 0.000 0.203 88 K C 2.266 178.908 176.600 0.071 0.000 1.052 88 K CA 1.097 57.429 56.287 0.076 0.000 0.956 88 K CB -0.110 32.430 32.500 0.066 0.000 0.735 88 K HN 0.481 nan 8.250 nan 0.000 0.451 89 E N 0.746 120.983 120.200 0.061 0.000 2.107 89 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 89 E C 1.190 177.845 176.600 0.092 0.000 0.982 89 E CA 1.268 57.702 56.400 0.058 0.000 0.809 89 E CB 0.451 30.169 29.700 0.031 0.000 0.756 89 E HN 0.193 nan 8.360 nan 0.000 0.459 90 V N -3.351 116.636 119.914 0.122 0.000 3.276 90 V HA 0.578 4.697 4.120 -0.002 0.000 0.319 90 V C 0.452 176.694 176.094 0.246 0.000 1.427 90 V CA 0.101 62.524 62.300 0.206 0.000 1.102 90 V CB 0.028 32.019 31.823 0.280 0.000 1.020 90 V HN 0.186 nan 8.190 nan 0.000 0.456 91 A N 0.311 123.232 122.820 0.169 0.000 2.739 91 A HA -0.261 4.058 4.320 -0.002 0.000 0.296 91 A C 0.393 178.123 177.584 0.244 0.000 1.488 91 A CA 1.661 53.801 52.037 0.171 0.000 0.746 91 A CB -2.006 17.080 19.000 0.143 0.000 1.047 91 A HN 0.958 nan 8.150 nan 0.000 0.477 92 K N 0.288 120.783 120.400 0.159 0.000 2.164 92 K HA 0.542 4.861 4.320 -0.002 0.000 0.258 92 K C 0.839 177.460 176.600 0.034 0.000 0.951 92 K CA 0.019 56.336 56.287 0.050 0.000 0.844 92 K CB 1.104 33.458 32.500 -0.244 0.000 1.099 92 K HN 0.906 nan 8.250 nan 0.000 0.435 93 G N 2.439 111.257 108.800 0.031 0.000 2.391 93 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.234 93 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.234 93 G C 0.329 175.254 174.900 0.041 0.000 1.284 93 G CA -0.011 45.122 45.100 0.054 0.000 0.873 93 G HN 0.846 nan 8.290 nan 0.000 0.549 94 Y N 1.694 121.989 120.300 -0.008 0.000 2.081 94 Y HA -0.227 4.321 4.550 -0.002 0.000 0.280 94 Y C 2.757 178.646 175.900 -0.018 0.000 1.163 94 Y CA 2.427 60.520 58.100 -0.011 0.000 1.135 94 Y CB -0.082 38.377 38.460 -0.002 0.000 0.970 94 Y HN 0.587 nan 8.280 nan 0.000 0.498 95 K N -0.669 119.676 120.400 -0.093 0.000 2.063 95 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 95 K C 2.545 179.031 176.600 -0.190 0.000 1.048 95 K CA 1.535 57.722 56.287 -0.167 0.000 0.928 95 K CB -0.448 32.047 32.500 -0.009 0.000 0.713 95 K HN 0.284 nan 8.250 nan 0.000 0.442 96 S N 0.432 116.051 115.700 -0.135 0.000 2.383 96 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 96 S C 2.022 176.510 174.600 -0.186 0.000 1.026 96 S CA 1.090 59.207 58.200 -0.138 0.000 0.981 96 S CB -0.130 62.991 63.200 -0.131 0.000 0.818 96 S HN 0.371 nan 8.310 nan 0.000 0.472 97 A N 0.671 123.359 122.820 -0.220 0.000 1.933 97 A HA 0.013 4.332 4.320 -0.002 0.000 0.218 97 A C 2.257 179.707 177.584 -0.222 0.000 1.175 97 A CA 1.676 53.585 52.037 -0.214 0.000 0.628 97 A CB -0.845 18.049 19.000 -0.177 0.000 0.814 97 A HN 0.457 nan 8.150 nan 0.000 0.444 98 V N -0.273 119.444 119.914 -0.328 0.000 2.548 98 V HA -0.156 3.963 4.120 -0.002 0.000 0.249 98 V C 2.666 178.663 176.094 -0.160 0.000 1.055 98 V CA 2.052 64.186 62.300 -0.276 0.000 1.065 98 V CB -0.538 31.052 31.823 -0.388 0.000 0.681 98 V HN 0.537 nan 8.190 nan 0.000 0.462 99 S N -0.431 115.182 115.700 -0.144 0.000 2.383 99 S HA -0.221 4.248 4.470 -0.002 0.000 0.227 99 S C 1.998 176.562 174.600 -0.061 0.000 1.026 99 S CA 1.587 59.733 58.200 -0.089 0.000 0.981 99 S CB -0.203 62.952 63.200 -0.076 0.000 0.818 99 S HN 0.762 nan 8.310 nan 0.000 0.472 100 E N 0.975 121.141 120.200 -0.057 0.000 2.077 100 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 100 E C 1.838 178.430 176.600 -0.014 0.000 0.989 100 E CA 1.297 57.695 56.400 -0.004 0.000 0.800 100 E CB -0.040 29.661 29.700 0.002 0.000 0.746 100 E HN 0.304 nan 8.360 nan 0.000 0.452 101 V N 0.519 120.411 119.914 -0.037 0.000 2.358 101 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 101 V C 2.436 178.511 176.094 -0.033 0.000 1.047 101 V CA 1.423 63.706 62.300 -0.029 0.000 1.035 101 V CB -0.291 31.510 31.823 -0.038 0.000 0.658 101 V HN 0.214 nan 8.190 nan 0.000 0.452 102 V N 0.093 119.981 119.914 -0.043 0.000 2.343 102 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 102 V C 2.548 178.620 176.094 -0.037 0.000 1.051 102 V CA 2.340 64.616 62.300 -0.039 0.000 1.036 102 V CB -0.811 30.986 31.823 -0.044 0.000 0.654 102 V HN 0.488 nan 8.190 nan 0.000 0.451 103 R N -0.184 120.290 120.500 -0.043 0.000 2.148 103 R HA -0.134 4.205 4.340 -0.002 0.000 0.227 103 R C 2.237 178.508 176.300 -0.047 0.000 1.103 103 R CA 1.749 57.817 56.100 -0.054 0.000 0.983 103 R CB -0.273 29.986 30.300 -0.068 0.000 0.874 103 R HN 0.546 nan 8.270 nan 0.000 0.451 104 T N 0.316 114.851 114.554 -0.030 0.000 2.821 104 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 104 T C 1.770 176.459 174.700 -0.019 0.000 1.046 104 T CA 1.189 63.277 62.100 -0.020 0.000 1.139 104 T CB -0.128 68.737 68.868 -0.005 0.000 0.871 104 T HN 0.407 nan 8.240 nan 0.000 0.454 105 A N 1.741 124.547 122.820 -0.023 0.000 1.898 105 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 105 A C 2.196 179.786 177.584 0.009 0.000 1.181 105 A CA 1.400 53.427 52.037 -0.018 0.000 0.620 105 A CB -0.466 18.521 19.000 -0.021 0.000 0.819 105 A HN 0.555 nan 8.150 nan 0.000 0.442 106 E N -0.117 120.083 120.200 0.001 0.000 2.051 106 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 106 E C 1.865 178.492 176.600 0.045 0.000 0.991 106 E CA 1.377 57.789 56.400 0.019 0.000 0.799 106 E CB -0.337 29.349 29.700 -0.023 0.000 0.748 106 E HN 0.710 nan 8.360 nan 0.000 0.449 107 I N 0.939 121.514 120.570 0.007 0.000 2.315 107 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 107 I C 2.367 178.527 176.117 0.072 0.000 1.117 107 I CA 0.921 62.234 61.300 0.022 0.000 1.404 107 I CB -0.246 37.740 38.000 -0.024 0.000 1.071 107 I HN 0.102 nan 8.210 nan 0.000 0.419 108 I N 0.861 121.459 120.570 0.045 0.000 2.252 108 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 108 I C 2.259 178.396 176.117 0.033 0.000 1.102 108 I CA 1.256 62.577 61.300 0.035 0.000 1.385 108 I CB -0.488 37.507 38.000 -0.007 0.000 1.064 108 I HN 0.311 nan 8.210 nan 0.000 0.414 109 N N 0.216 118.967 118.700 0.085 0.000 2.142 109 N HA -0.216 4.523 4.740 -0.002 0.000 0.186 109 N C 1.866 177.468 175.510 0.154 0.000 1.023 109 N CA 1.361 54.507 53.050 0.160 0.000 0.852 109 N CB -0.390 38.235 38.487 0.229 0.000 0.998 109 N HN 0.345 nan 8.380 nan 0.000 0.424 110 Y N 1.576 121.897 120.300 0.036 0.000 2.242 110 Y HA -0.073 4.477 4.550 -0.001 0.000 0.291 110 Y C 2.306 178.208 175.900 0.004 0.000 1.137 110 Y CA 1.445 59.558 58.100 0.022 0.000 1.181 110 Y CB -0.234 38.227 38.460 0.003 0.000 0.989 110 Y HN 0.061 nan 8.280 nan 0.000 0.527 111 A N -0.115 122.805 122.820 0.166 0.000 1.969 111 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 111 A C 2.350 179.932 177.584 -0.004 0.000 1.169 111 A CA 1.438 53.528 52.037 0.088 0.000 0.635 111 A CB -1.250 17.804 19.000 0.090 0.000 0.810 111 A HN 0.524 nan 8.150 nan 0.000 0.445 112 A N -0.290 122.493 122.820 -0.061 0.000 1.877 112 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 112 A C 1.942 179.460 177.584 -0.110 0.000 1.186 112 A CA 1.649 53.597 52.037 -0.148 0.000 0.620 112 A CB -0.337 18.384 19.000 -0.466 0.000 0.822 112 A HN 0.414 nan 8.150 nan 0.000 0.443 113 E N -0.622 119.519 120.200 -0.098 0.000 2.216 113 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 113 E C 1.888 178.385 176.600 -0.172 0.000 0.988 113 E CA 1.202 57.541 56.400 -0.101 0.000 0.834 113 E CB -0.166 29.474 29.700 -0.102 0.000 0.772 113 E HN 0.737 nan 8.360 nan 0.000 0.479 114 E N 0.547 120.622 120.200 -0.208 0.000 2.072 114 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 114 E C 2.008 178.529 176.600 -0.131 0.000 0.982 114 E CA 1.372 57.661 56.400 -0.186 0.000 0.803 114 E CB -0.527 29.100 29.700 -0.122 0.000 0.755 114 E HN 0.211 nan 8.360 nan 0.000 0.453 115 G N 0.428 109.173 108.800 -0.092 0.000 2.484 115 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 115 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 115 G C 1.360 176.149 174.900 -0.185 0.000 1.130 115 G CA 0.844 45.895 45.100 -0.082 0.000 0.784 115 G HN 0.389 nan 8.290 nan 0.000 0.543 116 L N -1.666 119.458 121.223 -0.166 0.000 2.552 116 L HA 0.394 4.733 4.340 -0.002 0.000 0.227 116 L C 1.549 178.209 176.870 -0.351 0.000 1.146 116 L CA 0.488 55.181 54.840 -0.245 0.000 0.858 116 L CB -0.078 41.945 42.059 -0.060 0.000 0.969 116 L HN -0.072 nan 8.230 nan 0.000 0.451 117 R N 0.390 120.723 120.500 -0.277 0.000 3.534 117 R HA 0.354 4.693 4.340 -0.002 0.000 0.312 117 R C -0.298 175.850 176.300 -0.254 0.000 1.419 117 R CA -0.248 55.714 56.100 -0.230 0.000 1.262 117 R CB -0.056 30.150 30.300 -0.157 0.000 1.437 117 R HN 0.300 nan 8.270 nan 0.000 0.627 118 M N 2.344 121.702 119.600 -0.403 0.000 2.162 118 M HA 0.073 4.552 4.480 -0.002 0.000 0.356 118 M C -0.364 175.796 176.300 -0.233 0.000 1.303 118 M CA 0.396 55.493 55.300 -0.337 0.000 1.116 118 M CB 0.470 32.762 32.600 -0.513 0.000 1.632 118 M HN 0.229 nan 8.290 nan 0.000 0.469 119 E N 3.374 123.496 120.200 -0.130 0.000 2.356 119 E HA 0.764 5.112 4.350 -0.002 0.000 0.275 119 E C -0.817 175.757 176.600 -0.042 0.000 0.904 119 E CA -1.338 55.015 56.400 -0.078 0.000 0.757 119 E CB 1.432 31.090 29.700 -0.071 0.000 1.232 119 E HN 0.666 nan 8.360 nan 0.000 0.442 120 G N 0.902 109.690 108.800 -0.020 0.000 2.702 120 G HA2 0.564 4.523 3.960 -0.002 0.000 0.254 120 G HA3 0.564 4.523 3.960 -0.002 0.000 0.254 120 G C -0.804 174.094 174.900 -0.003 0.000 1.380 120 G CA -0.631 44.466 45.100 -0.005 0.000 1.042 120 G HN 0.741 nan 8.290 nan 0.000 0.557 121 E N -2.115 118.087 120.200 0.004 0.000 2.393 121 E HA 0.575 4.924 4.350 -0.002 0.000 0.273 121 E C -1.805 174.799 176.600 0.007 0.000 0.918 121 E CA -0.911 55.491 56.400 0.003 0.000 0.773 121 E CB 2.320 32.020 29.700 0.001 0.000 1.275 121 E HN 0.236 nan 8.360 nan 0.000 0.451 122 V N 2.142 122.059 119.914 0.004 0.000 2.409 122 V HA 0.373 4.492 4.120 -0.002 0.000 0.291 122 V C -0.283 175.804 176.094 -0.011 0.000 1.020 122 V CA -0.709 61.590 62.300 -0.001 0.000 0.848 122 V CB 0.913 32.737 31.823 0.003 0.000 0.990 122 V HN 0.538 nan 8.190 nan 0.000 0.430 123 L N 3.677 124.888 121.223 -0.020 0.000 2.331 123 L HA 0.666 5.005 4.340 -0.002 0.000 0.275 123 L C -0.030 176.818 176.870 -0.036 0.000 1.022 123 L CA -0.755 54.072 54.840 -0.022 0.000 0.812 123 L CB 1.709 43.755 42.059 -0.020 0.000 1.257 123 L HN 0.484 nan 8.230 nan 0.000 0.435 124 E N 1.318 121.505 120.200 -0.022 0.000 2.197 124 E HA 0.183 4.532 4.350 -0.002 0.000 0.281 124 E C 0.685 177.281 176.600 -0.006 0.000 0.995 124 E CA -0.199 56.187 56.400 -0.024 0.000 0.808 124 E CB 2.011 31.705 29.700 -0.010 0.000 1.093 124 E HN 0.808 nan 8.360 nan 0.000 0.394 125 G N 2.632 111.420 108.800 -0.020 0.000 2.422 125 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 125 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 125 G C 1.253 176.181 174.900 0.048 0.000 1.140 125 G CA 0.607 45.711 45.100 0.007 0.000 0.775 125 G HN 0.579 nan 8.290 nan 0.000 0.545 126 G N 0.343 109.157 108.800 0.024 0.000 2.625 126 G HA2 0.032 3.991 3.960 -0.002 0.000 0.214 126 G HA3 0.032 3.991 3.960 -0.002 0.000 0.214 126 G C 1.810 176.734 174.900 0.039 0.000 1.132 126 G CA 1.031 46.147 45.100 0.028 0.000 0.782 126 G HN 0.391 nan 8.290 nan 0.000 0.538 127 S N -0.426 115.311 115.700 0.062 0.000 2.406 127 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 127 S C 1.632 176.297 174.600 0.109 0.000 1.020 127 S CA 0.433 58.675 58.200 0.070 0.000 0.965 127 S CB -0.160 63.088 63.200 0.079 0.000 0.798 127 S HN 0.461 nan 8.310 nan 0.000 0.488 128 F N 1.170 121.112 119.950 -0.015 0.000 2.559 128 F HA 0.368 4.894 4.527 -0.002 0.000 0.286 128 F C 0.589 176.382 175.800 -0.011 0.000 1.108 128 F CA 0.139 58.132 58.000 -0.012 0.000 1.436 128 F CB 0.714 39.707 39.000 -0.011 0.000 1.130 128 F HN 0.019 nan 8.300 nan 0.000 0.584 129 E N -0.666 119.618 120.200 0.139 0.000 2.311 129 E HA 0.424 4.773 4.350 -0.002 0.000 0.281 129 E C 0.078 176.701 176.600 0.039 0.000 0.905 129 E CA 0.090 56.530 56.400 0.067 0.000 0.778 129 E CB 1.831 31.629 29.700 0.163 0.000 1.240 129 E HN 0.078 nan 8.360 nan 0.000 0.410 130 A N 3.792 126.616 122.820 0.006 0.000 1.908 130 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 130 A C 2.048 179.637 177.584 0.009 0.000 1.181 130 A CA 2.092 54.130 52.037 0.002 0.000 0.627 130 A CB -0.679 18.316 19.000 -0.009 0.000 0.818 130 A HN 0.702 nan 8.150 nan 0.000 0.445 131 A N -1.045 121.784 122.820 0.014 0.000 2.070 131 A HA 0.028 4.347 4.320 -0.002 0.000 0.220 131 A C 1.947 179.540 177.584 0.015 0.000 1.159 131 A CA 1.689 53.734 52.037 0.014 0.000 0.656 131 A CB -0.415 18.596 19.000 0.018 0.000 0.800 131 A HN 0.391 nan 8.150 nan 0.000 0.453 132 S N -0.564 115.150 115.700 0.023 0.000 2.583 132 S HA 0.075 4.544 4.470 -0.002 0.000 0.239 132 S C 1.422 176.021 174.600 -0.001 0.000 0.966 132 S CA 0.221 58.430 58.200 0.015 0.000 0.973 132 S CB 0.061 63.279 63.200 0.031 0.000 0.794 132 S HN 0.821 nan 8.310 nan 0.000 0.463 133 K N 1.332 121.731 120.400 -0.002 0.000 2.280 133 K HA 0.017 4.336 4.320 -0.002 0.000 0.202 133 K C 1.260 177.841 176.600 -0.032 0.000 1.047 133 K CA 1.182 57.462 56.287 -0.012 0.000 0.942 133 K CB -0.096 32.400 32.500 -0.007 0.000 0.739 133 K HN -0.003 nan 8.250 nan 0.000 0.457 134 K N 1.166 121.544 120.400 -0.036 0.000 2.404 134 K HA 0.113 4.432 4.320 -0.002 0.000 0.194 134 K C -0.249 176.289 176.600 -0.103 0.000 1.023 134 K CA 0.053 56.308 56.287 -0.054 0.000 1.094 134 K CB 0.517 32.999 32.500 -0.030 0.000 0.841 134 K HN 0.064 nan 8.250 nan 0.000 0.523 135 K N 1.791 122.129 120.400 -0.102 0.000 2.213 135 K HA 0.312 4.630 4.320 -0.002 0.000 0.270 135 K C -0.751 175.740 176.600 -0.182 0.000 1.002 135 K CA -0.599 55.599 56.287 -0.148 0.000 0.868 135 K CB 0.636 33.087 32.500 -0.082 0.000 1.093 135 K HN 0.077 nan 8.250 nan 0.000 0.454 136 I N -0.148 120.238 120.570 -0.307 0.000 3.002 136 I HA 0.743 4.912 4.170 -0.002 0.000 0.310 136 I C -1.220 174.766 176.117 -0.219 0.000 1.087 136 I CA -1.168 59.977 61.300 -0.257 0.000 1.017 136 I CB 2.435 40.260 38.000 -0.292 0.000 1.226 136 I HN 0.544 nan 8.210 nan 0.000 0.443 137 A N 3.831 126.586 122.820 -0.108 0.000 2.332 137 A HA 0.685 5.004 4.320 -0.002 0.000 0.300 137 A C -0.827 176.760 177.584 0.004 0.000 1.153 137 A CA -0.575 51.439 52.037 -0.037 0.000 0.764 137 A CB 1.262 20.245 19.000 -0.029 0.000 1.174 137 A HN 0.535 nan 8.150 nan 0.000 0.467 138 V N 3.906 123.857 119.914 0.063 0.000 2.353 138 V HA 0.248 4.367 4.120 -0.002 0.000 0.264 138 V C -0.127 176.001 176.094 0.057 0.000 1.049 138 V CA -0.232 62.115 62.300 0.079 0.000 0.896 138 V CB 0.899 32.809 31.823 0.146 0.000 1.025 138 V HN 0.581 nan 8.190 nan 0.000 0.475 139 V N 6.943 126.878 119.914 0.035 0.000 2.347 139 V HA 0.524 4.643 4.120 -0.002 0.000 0.280 139 V C 0.213 176.323 176.094 0.026 0.000 1.021 139 V CA -0.648 61.668 62.300 0.027 0.000 0.847 139 V CB 1.163 32.996 31.823 0.016 0.000 0.990 139 V HN 0.818 nan 8.190 nan 0.000 0.444 140 R N 3.658 124.177 120.500 0.031 0.000 2.740 140 R HA 0.621 4.960 4.340 -0.002 0.000 0.282 140 R C -0.354 175.968 176.300 0.036 0.000 0.969 140 R CA -0.960 55.160 56.100 0.033 0.000 0.918 140 R CB 2.189 32.513 30.300 0.041 0.000 1.175 140 R HN 0.554 nan 8.270 nan 0.000 0.464 141 R N 1.649 122.174 120.500 0.042 0.000 2.539 141 R HA 0.188 4.527 4.340 -0.002 0.000 0.275 141 R C -0.291 176.047 176.300 0.063 0.000 1.077 141 R CA 0.097 56.226 56.100 0.048 0.000 1.097 141 R CB 0.838 31.165 30.300 0.044 0.000 1.018 141 R HN 0.623 nan 8.270 nan 0.000 0.483 142 E N 2.045 122.274 120.200 0.049 0.000 2.383 142 E HA 0.336 4.685 4.350 -0.002 0.000 0.275 142 E C -2.505 174.116 176.600 0.035 0.000 0.918 142 E CA -1.995 54.428 56.400 0.039 0.000 0.764 142 E CB 3.012 32.729 29.700 0.027 0.000 1.252 142 E HN 0.338 nan 8.360 nan 0.000 0.449 143 P HA -0.017 nan 4.420 nan 0.000 0.274 143 P C 0.810 178.127 177.300 0.029 0.000 1.237 143 P CA -0.085 63.029 63.100 0.025 0.000 0.793 143 P CB 0.973 32.691 31.700 0.029 0.000 0.977 144 V N -1.451 118.480 119.914 0.028 0.000 3.129 144 V HA 0.337 4.456 4.120 -0.002 0.000 0.259 144 V C 1.151 177.273 176.094 0.046 0.000 1.116 144 V CA 1.463 63.794 62.300 0.052 0.000 1.127 144 V CB -1.078 30.806 31.823 0.102 0.000 0.742 144 V HN 0.878 nan 8.190 nan 0.000 0.474 145 G N 0.744 109.565 108.800 0.035 0.000 2.145 145 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.203 145 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.203 145 G C -0.824 174.084 174.900 0.013 0.000 1.096 145 G CA -0.155 44.960 45.100 0.024 0.000 1.282 145 G HN 0.780 nan 8.290 nan 0.000 0.474 146 L N 1.657 122.872 121.223 -0.014 0.000 2.282 146 L HA 0.824 5.163 4.340 -0.002 0.000 0.288 146 L C -0.192 176.668 176.870 -0.017 0.000 1.033 146 L CA -0.841 53.971 54.840 -0.047 0.000 0.807 146 L CB 1.752 43.734 42.059 -0.129 0.000 1.209 146 L HN 0.577 nan 8.230 nan 0.000 0.423 147 V N 6.111 126.027 119.914 0.003 0.000 2.459 147 V HA 0.405 4.524 4.120 -0.002 0.000 0.295 147 V C -0.399 175.738 176.094 0.071 0.000 1.029 147 V CA -0.639 61.701 62.300 0.067 0.000 0.874 147 V CB 1.550 33.388 31.823 0.025 0.000 0.985 147 V HN 0.705 nan 8.190 nan 0.000 0.438 148 L N 5.474 126.769 121.223 0.120 0.000 2.265 148 L HA 0.829 5.168 4.340 -0.002 0.000 0.289 148 L C 0.221 177.214 176.870 0.204 0.000 1.033 148 L CA -0.031 54.892 54.840 0.138 0.000 0.814 148 L CB 0.823 42.952 42.059 0.117 0.000 1.203 148 L HN 0.729 nan 8.230 nan 0.000 0.423 149 A N 6.824 129.776 122.820 0.219 0.000 2.288 149 A HA 0.789 5.108 4.320 -0.002 0.000 0.320 149 A C -0.709 177.092 177.584 0.362 0.000 1.217 149 A CA -0.443 51.752 52.037 0.263 0.000 0.840 149 A CB 0.385 19.497 19.000 0.187 0.000 1.179 149 A HN 0.705 nan 8.150 nan 0.000 0.504 150 I N 2.841 123.618 120.570 0.344 0.000 2.439 150 I HA 0.293 4.462 4.170 -0.002 0.000 0.285 150 I C 0.454 176.732 176.117 0.269 0.000 1.021 150 I CA -0.343 61.167 61.300 0.350 0.000 1.091 150 I CB 2.109 40.367 38.000 0.430 0.000 1.242 150 I HN 0.703 nan 8.210 nan 0.000 0.439 151 S N 7.145 123.039 115.700 0.324 0.000 2.687 151 S HA 0.692 5.161 4.470 -0.002 0.000 0.283 151 S C -2.587 172.093 174.600 0.132 0.000 1.170 151 S CA -1.280 57.054 58.200 0.223 0.000 1.008 151 S CB 1.649 65.056 63.200 0.345 0.000 1.026 151 S HN 0.366 nan 8.310 nan 0.000 0.541 152 P HA 0.305 nan 4.420 nan 0.000 0.284 152 P C 0.489 177.867 177.300 0.130 0.000 1.287 152 P CA -0.813 62.323 63.100 0.061 0.000 0.824 152 P CB 0.542 32.225 31.700 -0.028 0.000 1.180 153 F N 1.194 121.228 119.950 0.139 0.000 2.259 153 F HA -0.056 4.470 4.527 -0.002 0.000 0.298 153 F C 1.523 177.417 175.800 0.156 0.000 1.088 153 F CA 1.246 59.331 58.000 0.141 0.000 1.358 153 F CB -1.705 37.377 39.000 0.136 0.000 1.040 153 F HN 0.124 nan 8.300 nan 0.000 0.505 154 N N -0.540 117.749 118.700 -0.686 0.000 2.457 154 N HA -0.151 4.588 4.740 -0.002 0.000 0.180 154 N C -0.558 174.630 175.510 -0.538 0.000 1.050 154 N CA 0.941 53.739 53.050 -0.421 0.000 0.906 154 N CB -0.753 37.519 38.487 -0.359 0.000 0.968 154 N HN 0.523 nan 8.380 nan 0.000 0.445 155 Y N -0.349 119.893 120.300 -0.096 0.000 2.640 155 Y HA 0.330 4.879 4.550 -0.002 0.000 0.295 155 Y C -1.928 173.975 175.900 0.004 0.000 1.023 155 Y CA -1.655 56.405 58.100 -0.068 0.000 1.163 155 Y CB 1.581 39.988 38.460 -0.087 0.000 1.145 155 Y HN -0.044 nan 8.280 nan 0.000 0.609 156 P HA -0.137 nan 4.420 nan 0.000 0.220 156 P C 1.146 178.584 177.300 0.231 0.000 1.148 156 P CA 1.348 64.566 63.100 0.197 0.000 0.803 156 P CB 0.875 32.681 31.700 0.177 0.000 0.782 157 V N 0.305 120.318 119.914 0.165 0.000 2.521 157 V HA -0.049 4.070 4.120 -0.002 0.000 0.239 157 V C 2.701 178.844 176.094 0.083 0.000 1.053 157 V CA 1.428 63.809 62.300 0.135 0.000 1.073 157 V CB -1.371 30.515 31.823 0.104 0.000 0.746 157 V HN 0.150 nan 8.190 nan 0.000 0.476 158 N N 0.502 119.260 118.700 0.097 0.000 2.084 158 N HA -0.123 4.616 4.740 -0.002 0.000 0.190 158 N C 1.468 176.980 175.510 0.003 0.000 1.030 158 N CA 1.153 54.230 53.050 0.044 0.000 0.849 158 N CB -0.037 38.489 38.487 0.066 0.000 1.012 158 N HN 0.369 nan 8.380 nan 0.000 0.423 159 L N 0.465 121.712 121.223 0.041 0.000 2.682 159 L HA 0.150 4.489 4.340 -0.002 0.000 0.240 159 L C 1.336 178.225 176.870 0.031 0.000 1.178 159 L CA -0.312 54.535 54.840 0.012 0.000 0.970 159 L CB 0.020 42.091 42.059 0.019 0.000 1.179 159 L HN 0.293 nan 8.230 nan 0.000 0.435 160 A N -0.541 122.273 122.820 -0.012 0.000 1.988 160 A HA 0.254 4.573 4.320 -0.002 0.000 0.198 160 A C 2.176 179.661 177.584 -0.165 0.000 1.507 160 A CA 0.713 52.654 52.037 -0.160 0.000 0.901 160 A CB -0.566 18.214 19.000 -0.367 0.000 1.007 160 A HN 0.328 nan 8.150 nan 0.000 0.502 161 G N 0.714 109.465 108.800 -0.081 0.000 2.432 161 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.219 161 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.219 161 G C 1.757 176.660 174.900 0.005 0.000 1.135 161 G CA 1.801 46.895 45.100 -0.011 0.000 0.767 161 G HN 0.899 nan 8.290 nan 0.000 0.550 162 S N -0.309 115.386 115.700 -0.009 0.000 2.555 162 S HA 0.108 4.577 4.470 -0.002 0.000 0.230 162 S C 1.862 176.480 174.600 0.030 0.000 0.978 162 S CA 1.141 59.344 58.200 0.005 0.000 0.934 162 S CB 0.041 63.228 63.200 -0.021 0.000 0.766 162 S HN 0.489 nan 8.310 nan 0.000 0.533 163 K N 0.407 120.819 120.400 0.021 0.000 2.286 163 K HA 0.391 4.710 4.320 -0.002 0.000 0.203 163 K C 1.848 178.460 176.600 0.020 0.000 1.078 163 K CA 0.481 56.790 56.287 0.036 0.000 0.957 163 K CB -0.147 32.387 32.500 0.057 0.000 1.018 163 K HN 0.269 nan 8.250 nan 0.000 0.484 164 I N 1.842 122.410 120.570 -0.003 0.000 2.113 164 I HA -0.275 3.894 4.170 -0.002 0.000 0.238 164 I C 2.598 178.761 176.117 0.076 0.000 1.070 164 I CA 1.450 62.757 61.300 0.011 0.000 1.332 164 I CB -0.461 37.510 38.000 -0.049 0.000 1.044 164 I HN 0.129 nan 8.210 nan 0.000 0.402 165 A N 1.223 124.104 122.820 0.101 0.000 1.883 165 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 165 A C 0.089 177.730 177.584 0.096 0.000 1.186 165 A CA 1.912 54.020 52.037 0.119 0.000 0.624 165 A CB -2.009 17.048 19.000 0.094 0.000 0.822 165 A HN 0.280 nan 8.150 nan 0.000 0.444 166 P HA -0.067 nan 4.420 nan 0.000 0.218 166 P C 1.611 178.934 177.300 0.039 0.000 1.149 166 P CA 1.730 64.862 63.100 0.052 0.000 0.817 166 P CB -0.030 31.696 31.700 0.043 0.000 0.785 167 A N -0.757 122.083 122.820 0.034 0.000 1.874 167 A HA -0.089 4.230 4.320 -0.002 0.000 0.214 167 A C 2.151 179.803 177.584 0.113 0.000 1.189 167 A CA 1.123 53.173 52.037 0.021 0.000 0.615 167 A CB -1.491 17.506 19.000 -0.005 0.000 0.830 167 A HN 0.080 nan 8.150 nan 0.000 0.443 168 L N -0.861 120.469 121.223 0.180 0.000 2.093 168 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 168 L C 2.470 179.557 176.870 0.361 0.000 1.085 168 L CA 1.074 56.131 54.840 0.363 0.000 0.755 168 L CB -0.449 41.828 42.059 0.364 0.000 0.904 168 L HN 0.439 nan 8.230 nan 0.000 0.435 169 I N 0.354 121.047 120.570 0.206 0.000 2.361 169 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 169 I C 2.378 178.566 176.117 0.118 0.000 1.133 169 I CA 1.370 62.749 61.300 0.133 0.000 1.413 169 I CB -0.267 37.795 38.000 0.104 0.000 1.073 169 I HN 0.108 nan 8.210 nan 0.000 0.424 170 A N -0.440 122.453 122.820 0.121 0.000 2.119 170 A HA 0.407 4.726 4.320 -0.002 0.000 0.216 170 A C 1.932 179.519 177.584 0.005 0.000 1.152 170 A CA 0.804 52.914 52.037 0.121 0.000 0.708 170 A CB -0.716 18.335 19.000 0.085 0.000 0.805 170 A HN 0.820 nan 8.150 nan 0.000 0.460 171 G N -1.316 107.486 108.800 0.003 0.000 2.175 171 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.182 171 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.182 171 G C -0.143 174.890 174.900 0.221 0.000 1.003 171 G CA -0.065 45.010 45.100 -0.042 0.000 0.666 171 G HN 0.419 nan 8.290 nan 0.000 0.506 172 N N 0.202 119.039 118.700 0.228 0.000 2.463 172 N HA 0.574 5.313 4.740 -0.002 0.000 0.270 172 N C 0.604 176.230 175.510 0.194 0.000 1.205 172 N CA 0.473 53.624 53.050 0.168 0.000 0.974 172 N CB 2.113 40.639 38.487 0.064 0.000 1.197 172 N HN 0.662 nan 8.380 nan 0.000 0.504 173 V N -1.396 118.549 119.914 0.051 0.000 2.975 173 V HA 0.611 4.730 4.120 -0.002 0.000 0.318 173 V C -0.013 176.037 176.094 -0.074 0.000 1.077 173 V CA -0.776 61.472 62.300 -0.087 0.000 1.000 173 V CB 1.747 33.493 31.823 -0.128 0.000 1.066 173 V HN 0.388 nan 8.190 nan 0.000 0.452 174 I N 1.673 122.169 120.570 -0.123 0.000 2.569 174 I HA 0.769 4.938 4.170 -0.002 0.000 0.296 174 I C -0.011 176.001 176.117 -0.175 0.000 1.028 174 I CA -0.583 60.656 61.300 -0.102 0.000 1.082 174 I CB 1.820 39.789 38.000 -0.051 0.000 1.264 174 I HN 1.010 nan 8.210 nan 0.000 0.429 175 A N 6.312 129.083 122.820 -0.081 0.000 2.410 175 A HA 0.562 4.881 4.320 -0.002 0.000 0.289 175 A C -1.273 176.332 177.584 0.036 0.000 1.200 175 A CA -0.409 51.596 52.037 -0.052 0.000 0.751 175 A CB 0.681 19.772 19.000 0.151 0.000 1.161 175 A HN 0.434 nan 8.150 nan 0.000 0.459 176 F N 3.158 122.955 119.950 -0.256 0.000 2.404 176 F HA 0.693 5.219 4.527 -0.002 0.000 0.354 176 F C -0.058 175.711 175.800 -0.052 0.000 1.122 176 F CA -1.355 56.564 58.000 -0.135 0.000 1.080 176 F CB 1.588 40.479 39.000 -0.181 0.000 1.131 176 F HN 0.392 nan 8.300 nan 0.000 0.471 177 K N 9.330 129.648 120.400 -0.136 0.000 2.464 177 K HA 0.495 4.814 4.320 -0.002 0.000 0.252 177 K C -3.030 173.377 176.600 -0.321 0.000 1.000 177 K CA -2.503 53.621 56.287 -0.270 0.000 0.951 177 K CB 0.917 33.411 32.500 -0.010 0.000 1.183 177 K HN 0.297 nan 8.250 nan 0.000 0.445 178 P HA 0.336 nan 4.420 nan 0.000 0.279 178 P C -2.675 174.604 177.300 -0.036 0.000 1.276 178 P CA -1.800 61.150 63.100 -0.250 0.000 0.801 178 P CB 0.372 31.869 31.700 -0.339 0.000 1.127 179 P HA 0.057 nan 4.420 nan 0.000 0.274 179 P C 0.851 178.189 177.300 0.063 0.000 1.231 179 P CA 0.156 63.320 63.100 0.108 0.000 0.790 179 P CB 0.236 32.051 31.700 0.191 0.000 0.951 180 T N 0.317 114.903 114.554 0.053 0.000 2.720 180 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 180 T C 1.028 175.747 174.700 0.032 0.000 1.037 180 T CA 1.612 63.729 62.100 0.028 0.000 1.144 180 T CB -0.454 68.431 68.868 0.029 0.000 0.864 180 T HN 0.439 nan 8.240 nan 0.000 0.444 181 Q N 0.814 120.647 119.800 0.054 0.000 2.472 181 Q HA 0.445 4.784 4.340 -0.002 0.000 0.227 181 Q C 0.558 176.620 176.000 0.102 0.000 1.156 181 Q CA 0.268 56.105 55.803 0.056 0.000 0.924 181 Q CB -0.234 28.520 28.738 0.025 0.000 1.354 181 Q HN 0.430 nan 8.270 nan 0.000 0.525 182 G N 1.394 110.234 108.800 0.067 0.000 2.321 182 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.174 182 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.174 182 G C 0.893 175.820 174.900 0.045 0.000 1.008 182 G CA 0.136 45.285 45.100 0.083 0.000 0.739 182 G HN 0.453 nan 8.290 nan 0.000 0.502 183 S N -0.022 115.676 115.700 -0.004 0.000 2.428 183 S HA 0.134 4.603 4.470 -0.002 0.000 0.230 183 S C 2.331 176.883 174.600 -0.081 0.000 1.014 183 S CA 1.081 59.254 58.200 -0.044 0.000 0.957 183 S CB -0.130 63.038 63.200 -0.053 0.000 0.784 183 S HN 0.493 nan 8.310 nan 0.000 0.499 184 I N 1.036 121.509 120.570 -0.162 0.000 2.252 184 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 184 I C 2.289 178.288 176.117 -0.197 0.000 1.102 184 I CA 0.905 61.980 61.300 -0.375 0.000 1.385 184 I CB -0.343 37.342 38.000 -0.525 0.000 1.064 184 I HN 0.206 nan 8.210 nan 0.000 0.414 185 S N 0.720 116.384 115.700 -0.060 0.000 2.383 185 S HA -0.092 4.377 4.470 -0.002 0.000 0.227 185 S C 2.095 176.776 174.600 0.135 0.000 1.026 185 S CA 1.258 59.480 58.200 0.037 0.000 0.981 185 S CB -0.562 62.672 63.200 0.058 0.000 0.818 185 S HN 0.636 nan 8.310 nan 0.000 0.472 186 G N 1.492 110.392 108.800 0.166 0.000 2.408 186 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.217 186 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.217 186 G C 1.261 176.378 174.900 0.361 0.000 1.150 186 G CA 0.408 45.714 45.100 0.342 0.000 0.776 186 G HN 0.445 nan 8.290 nan 0.000 0.542 187 L N -0.091 121.260 121.223 0.213 0.000 2.313 187 L HA 0.159 4.498 4.340 -0.002 0.000 0.214 187 L C 2.684 179.751 176.870 0.330 0.000 1.119 187 L CA 0.120 55.142 54.840 0.303 0.000 0.809 187 L CB -0.187 42.020 42.059 0.247 0.000 0.933 187 L HN 0.179 nan 8.230 nan 0.000 0.449 188 L N -0.654 120.700 121.223 0.219 0.000 2.156 188 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 188 L C 2.460 179.459 176.870 0.216 0.000 1.095 188 L CA 0.554 55.508 54.840 0.190 0.000 0.770 188 L CB -0.248 41.882 42.059 0.120 0.000 0.914 188 L HN 0.280 nan 8.230 nan 0.000 0.439 189 L N 0.277 121.661 121.223 0.268 0.000 2.109 189 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 189 L C 2.573 179.680 176.870 0.395 0.000 1.086 189 L CA 1.826 56.837 54.840 0.285 0.000 0.760 189 L CB -0.623 41.633 42.059 0.328 0.000 0.910 189 L HN 0.096 nan 8.230 nan 0.000 0.437 190 A N -0.663 122.461 122.820 0.507 0.000 1.972 190 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 190 A C 2.112 179.929 177.584 0.389 0.000 1.169 190 A CA 1.651 54.033 52.037 0.575 0.000 0.635 190 A CB -0.577 18.825 19.000 0.671 0.000 0.810 190 A HN 0.634 nan 8.150 nan 0.000 0.446 191 E N -0.124 120.329 120.200 0.422 0.000 2.110 191 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 191 E C 2.281 178.958 176.600 0.128 0.000 0.988 191 E CA 0.929 57.532 56.400 0.339 0.000 0.804 191 E CB -0.291 29.524 29.700 0.192 0.000 0.745 191 E HN 0.645 nan 8.360 nan 0.000 0.458 192 A N 0.766 123.613 122.820 0.046 0.000 1.902 192 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 192 A C 1.860 179.311 177.584 -0.222 0.000 1.181 192 A CA 1.070 53.039 52.037 -0.113 0.000 0.623 192 A CB -0.677 18.195 19.000 -0.213 0.000 0.818 192 A HN 0.160 nan 8.150 nan 0.000 0.443 193 F N 0.111 119.914 119.950 -0.244 0.000 2.186 193 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 193 F C 2.744 178.378 175.800 -0.276 0.000 1.090 193 F CA 0.992 58.766 58.000 -0.378 0.000 1.307 193 F CB -0.347 38.125 39.000 -0.880 0.000 1.019 193 F HN 0.261 nan 8.300 nan 0.000 0.489 194 A N -0.421 122.296 122.820 -0.171 0.000 1.898 194 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 194 A C 2.152 179.732 177.584 -0.005 0.000 1.181 194 A CA 1.732 53.599 52.037 -0.284 0.000 0.620 194 A CB -0.796 17.921 19.000 -0.473 0.000 0.819 194 A HN 0.411 nan 8.150 nan 0.000 0.442 195 E N -0.199 120.016 120.200 0.025 0.000 2.204 195 E HA -0.056 4.293 4.350 -0.002 0.000 0.194 195 E C 1.942 178.573 176.600 0.052 0.000 0.989 195 E CA 0.739 57.170 56.400 0.052 0.000 0.824 195 E CB -0.184 29.538 29.700 0.037 0.000 0.756 195 E HN 0.544 nan 8.360 nan 0.000 0.477 196 A N 0.291 123.127 122.820 0.027 0.000 2.121 196 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 196 A C 1.766 179.469 177.584 0.198 0.000 1.154 196 A CA 1.146 53.233 52.037 0.083 0.000 0.679 196 A CB -0.597 18.421 19.000 0.030 0.000 0.795 196 A HN 0.462 nan 8.150 nan 0.000 0.458 197 G N -1.676 107.212 108.800 0.147 0.000 2.160 197 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.244 197 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.244 197 G C -0.131 174.837 174.900 0.114 0.000 1.022 197 G CA 0.146 45.356 45.100 0.184 0.000 0.741 197 G HN 0.368 nan 8.290 nan 0.000 0.508 198 L N 0.756 121.903 121.223 -0.126 0.000 2.483 198 L HA 0.392 4.731 4.340 -0.002 0.000 0.276 198 L C -1.110 175.620 176.870 -0.232 0.000 1.213 198 L CA -0.993 53.530 54.840 -0.527 0.000 0.843 198 L CB -0.093 41.677 42.059 -0.481 0.000 1.107 198 L HN 0.001 nan 8.230 nan 0.000 0.487 199 P HA 0.038 nan 4.420 nan 0.000 0.267 199 P C -0.912 176.316 177.300 -0.120 0.000 1.201 199 P CA -0.222 62.830 63.100 -0.080 0.000 0.775 199 P CB 0.397 32.091 31.700 -0.010 0.000 0.854 200 A N 2.395 125.167 122.820 -0.079 0.000 2.524 200 A HA 0.429 4.748 4.320 -0.002 0.000 0.250 200 A C 1.542 179.020 177.584 -0.177 0.000 1.078 200 A CA 0.760 52.719 52.037 -0.131 0.000 0.761 200 A CB -1.279 17.658 19.000 -0.105 0.000 1.012 200 A HN 0.879 nan 8.150 nan 0.000 0.500 201 G N 0.672 109.328 108.800 -0.240 0.000 2.234 201 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.235 201 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.235 201 G C 1.193 175.935 174.900 -0.263 0.000 0.997 201 G CA 0.789 45.737 45.100 -0.252 0.000 0.623 201 G HN 2.158 nan 8.290 nan 0.000 0.514 202 V N -2.065 117.656 119.914 -0.321 0.000 2.548 202 V HA 0.572 4.691 4.120 -0.002 0.000 0.249 202 V C 1.004 176.896 176.094 -0.338 0.000 1.055 202 V CA 1.821 63.828 62.300 -0.488 0.000 1.065 202 V CB -0.124 31.074 31.823 -1.042 0.000 0.681 202 V HN 1.029 nan 8.190 nan 0.000 0.462 203 F N 2.135 121.871 119.950 -0.357 0.000 2.539 203 F HA 0.706 5.232 4.527 -0.001 0.000 0.318 203 F C -0.736 174.971 175.800 -0.156 0.000 1.135 203 F CA -1.006 56.825 58.000 -0.280 0.000 0.915 203 F CB 1.371 40.164 39.000 -0.345 0.000 1.176 203 F HN 0.128 nan 8.300 nan 0.000 0.440 204 N N 2.656 120.845 118.700 -0.853 0.000 2.416 204 N HA 0.428 5.167 4.740 -0.002 0.000 0.276 204 N C -1.401 173.719 175.510 -0.650 0.000 1.261 204 N CA -0.669 52.022 53.050 -0.599 0.000 0.790 204 N CB 2.386 40.649 38.487 -0.373 0.000 1.554 204 N HN 0.595 nan 8.380 nan 0.000 0.481 205 T N -1.891 112.447 114.554 -0.360 0.000 2.932 205 T HA 0.798 5.147 4.350 -0.002 0.000 0.289 205 T C -0.234 174.354 174.700 -0.186 0.000 1.039 205 T CA -0.620 61.333 62.100 -0.245 0.000 1.024 205 T CB 1.189 70.004 68.868 -0.088 0.000 1.090 205 T HN 0.366 nan 8.240 nan 0.000 0.496 206 I N 1.823 122.274 120.570 -0.199 0.000 2.569 206 I HA 0.533 4.702 4.170 -0.002 0.000 0.290 206 I C -0.437 175.596 176.117 -0.140 0.000 1.088 206 I CA -0.814 60.397 61.300 -0.149 0.000 1.047 206 I CB 2.650 40.569 38.000 -0.135 0.000 1.237 206 I HN 1.058 nan 8.210 nan 0.000 0.421 207 T N 1.389 115.892 114.554 -0.085 0.000 2.916 207 T HA 0.941 5.290 4.350 -0.002 0.000 0.305 207 T C -0.422 174.257 174.700 -0.034 0.000 1.119 207 T CA -0.696 61.367 62.100 -0.062 0.000 1.008 207 T CB 2.466 71.311 68.868 -0.040 0.000 1.129 207 T HN 1.085 nan 8.240 nan 0.000 0.480 208 G N 1.239 110.027 108.800 -0.021 0.000 2.317 208 G HA2 0.459 4.418 3.960 -0.002 0.000 0.293 208 G HA3 0.459 4.418 3.960 -0.002 0.000 0.293 208 G C -1.816 173.085 174.900 0.001 0.000 1.287 208 G CA -1.203 43.890 45.100 -0.011 0.000 0.850 208 G HN 0.821 nan 8.290 nan 0.000 0.515 209 R N -0.058 120.443 120.500 0.003 0.000 2.349 209 R HA 0.475 4.814 4.340 -0.002 0.000 0.299 209 R C 1.616 177.926 176.300 0.017 0.000 1.027 209 R CA 0.090 56.196 56.100 0.011 0.000 0.958 209 R CB 1.570 31.874 30.300 0.007 0.000 1.047 209 R HN 0.715 nan 8.270 nan 0.000 0.468 210 G N 0.871 109.686 108.800 0.025 0.000 2.469 210 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.219 210 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.219 210 G C 1.339 176.255 174.900 0.027 0.000 1.150 210 G CA 1.248 46.367 45.100 0.032 0.000 0.763 210 G HN 0.658 nan 8.290 nan 0.000 0.561 211 S N -0.451 115.260 115.700 0.018 0.000 2.515 211 S HA 0.066 4.535 4.470 -0.002 0.000 0.231 211 S C 1.833 176.439 174.600 0.010 0.000 0.987 211 S CA 1.465 59.673 58.200 0.014 0.000 0.936 211 S CB 0.197 63.402 63.200 0.008 0.000 0.766 211 S HN 0.629 nan 8.310 nan 0.000 0.528 212 E N 1.151 121.353 120.200 0.005 0.000 2.206 212 E HA 0.180 4.529 4.350 -0.002 0.000 0.195 212 E C 1.629 178.222 176.600 -0.012 0.000 0.935 212 E CA 0.777 57.168 56.400 -0.016 0.000 0.875 212 E CB 0.164 29.846 29.700 -0.031 0.000 0.841 212 E HN 0.797 nan 8.360 nan 0.000 0.477 213 I N -3.693 116.891 120.570 0.022 0.000 4.240 213 I HA 0.508 4.677 4.170 -0.002 0.000 0.331 213 I C 1.664 177.856 176.117 0.125 0.000 1.381 213 I CA -0.050 61.297 61.300 0.078 0.000 1.136 213 I CB 0.692 38.718 38.000 0.044 0.000 1.137 213 I HN 0.031 nan 8.210 nan 0.000 0.411 214 G N 2.181 111.032 108.800 0.084 0.000 2.545 214 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 214 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 214 G C 1.047 175.994 174.900 0.078 0.000 1.218 214 G CA 1.763 46.907 45.100 0.072 0.000 0.787 214 G HN 0.375 nan 8.290 nan 0.000 0.571 215 D N -0.977 119.472 120.400 0.081 0.000 2.183 215 D HA -0.045 4.594 4.640 -0.002 0.000 0.203 215 D C 1.959 178.320 176.300 0.101 0.000 0.969 215 D CA 0.438 54.477 54.000 0.064 0.000 0.842 215 D CB -0.361 40.470 40.800 0.052 0.000 0.957 215 D HN 0.362 nan 8.370 nan 0.000 0.484 216 Y N 2.077 122.406 120.300 0.049 0.000 2.114 216 Y HA -0.222 4.327 4.550 -0.002 0.000 0.282 216 Y C 2.230 178.230 175.900 0.167 0.000 1.165 216 Y CA 1.561 59.715 58.100 0.090 0.000 1.148 216 Y CB -0.345 38.158 38.460 0.073 0.000 0.972 216 Y HN 0.025 nan 8.280 nan 0.000 0.504 217 I N -2.953 117.757 120.570 0.234 0.000 2.493 217 I HA -0.152 4.017 4.170 -0.002 0.000 0.254 217 I C 1.701 177.925 176.117 0.178 0.000 1.160 217 I CA 1.294 62.743 61.300 0.248 0.000 1.445 217 I CB -0.816 37.309 38.000 0.207 0.000 1.086 217 I HN 0.031 nan 8.210 nan 0.000 0.433 218 V N 1.502 121.463 119.914 0.079 0.000 2.500 218 V HA -0.083 4.036 4.120 -0.002 0.000 0.243 218 V C 2.384 178.465 176.094 -0.021 0.000 1.039 218 V CA 1.559 63.869 62.300 0.016 0.000 1.053 218 V CB -0.592 31.217 31.823 -0.022 0.000 0.695 218 V HN 0.387 nan 8.190 nan 0.000 0.463 219 E N -1.106 119.070 120.200 -0.041 0.000 2.274 219 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 219 E C 0.900 177.433 176.600 -0.111 0.000 0.996 219 E CA -0.011 56.339 56.400 -0.082 0.000 0.840 219 E CB -0.074 29.571 29.700 -0.092 0.000 0.772 219 E HN 0.544 nan 8.360 nan 0.000 0.491 220 H N 1.756 120.697 119.070 -0.215 0.000 3.125 220 H HA -0.054 4.501 4.556 -0.002 0.000 0.310 220 H C 0.894 176.116 175.328 -0.176 0.000 0.980 220 H CA 0.919 56.838 56.048 -0.216 0.000 1.422 220 H CB 0.695 30.397 29.762 -0.100 0.000 1.432 220 H HN 0.217 nan 8.280 nan 0.000 0.577 221 Q N 3.459 123.198 119.800 -0.100 0.000 2.291 221 Q HA -0.109 4.230 4.340 -0.002 0.000 0.206 221 Q C 2.117 178.128 176.000 0.020 0.000 0.976 221 Q CA 1.193 56.970 55.803 -0.044 0.000 0.875 221 Q CB 0.183 28.869 28.738 -0.086 0.000 0.927 221 Q HN 0.736 nan 8.270 nan 0.000 0.450 222 A N 0.546 123.463 122.820 0.162 0.000 2.015 222 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 222 A C 1.068 178.511 177.584 -0.235 0.000 1.163 222 A CA 0.407 52.411 52.037 -0.055 0.000 0.646 222 A CB -0.044 18.869 19.000 -0.145 0.000 0.806 222 A HN 0.139 nan 8.150 nan 0.000 0.448 223 V N 1.408 121.146 119.914 -0.293 0.000 2.508 223 V HA 0.048 4.167 4.120 -0.002 0.000 0.281 223 V C 0.582 176.618 176.094 -0.098 0.000 1.041 223 V CA 0.391 62.536 62.300 -0.259 0.000 1.016 223 V CB 0.600 32.270 31.823 -0.255 0.000 0.984 223 V HN 0.562 nan 8.190 nan 0.000 0.478 224 N N 2.925 121.604 118.700 -0.035 0.000 2.322 224 N HA 0.269 5.008 4.740 -0.002 0.000 0.181 224 N C -0.480 175.114 175.510 0.140 0.000 1.088 224 N CA 0.168 53.241 53.050 0.038 0.000 0.885 224 N CB 0.557 39.075 38.487 0.051 0.000 1.013 224 N HN 0.600 nan 8.380 nan 0.000 0.472 225 F N 0.399 120.329 119.950 -0.033 0.000 2.650 225 F HA 0.473 4.999 4.527 -0.001 0.000 0.310 225 F C -2.021 173.784 175.800 0.008 0.000 1.112 225 F CA -1.124 56.875 58.000 -0.001 0.000 0.986 225 F CB 1.243 40.254 39.000 0.018 0.000 1.285 225 F HN -0.291 nan 8.300 nan 0.000 0.440 226 I N 5.083 125.625 120.570 -0.046 0.000 2.411 226 I HA 0.340 4.509 4.170 -0.002 0.000 0.284 226 I C -0.741 175.480 176.117 0.173 0.000 1.012 226 I CA -0.411 60.941 61.300 0.087 0.000 1.119 226 I CB 1.401 39.389 38.000 -0.021 0.000 1.261 226 I HN 0.427 nan 8.210 nan 0.000 0.448 227 N N 7.069 125.996 118.700 0.378 0.000 2.469 227 N HA 0.433 5.172 4.740 -0.002 0.000 0.253 227 N C -1.620 174.112 175.510 0.369 0.000 0.970 227 N CA -0.283 53.010 53.050 0.406 0.000 0.940 227 N CB 1.155 39.882 38.487 0.400 0.000 1.128 227 N HN 0.466 nan 8.380 nan 0.000 0.503 228 F N 1.689 121.730 119.950 0.152 0.000 2.588 228 F HA 0.555 5.081 4.527 -0.002 0.000 0.310 228 F C -1.039 174.839 175.800 0.130 0.000 1.082 228 F CA -0.389 57.691 58.000 0.133 0.000 0.929 228 F CB 1.951 41.011 39.000 0.099 0.000 1.254 228 F HN 0.144 nan 8.300 nan 0.000 0.455 229 T N 3.834 117.901 114.554 -0.812 0.000 2.881 229 T HA 0.773 5.122 4.350 -0.002 0.000 0.291 229 T C -0.274 173.725 174.700 -1.169 0.000 0.990 229 T CA -0.245 61.442 62.100 -0.688 0.000 0.976 229 T CB 1.179 69.918 68.868 -0.215 0.000 0.970 229 T HN 1.155 nan 8.240 nan 0.000 0.438 230 G N 1.861 110.141 108.800 -0.868 0.000 2.441 230 G HA2 0.486 4.445 3.960 -0.002 0.000 0.225 230 G HA3 0.486 4.445 3.960 -0.002 0.000 0.225 230 G C -0.698 174.223 174.900 0.035 0.000 1.200 230 G CA -0.315 44.551 45.100 -0.389 0.000 0.947 230 G HN 0.905 nan 8.290 nan 0.000 0.484 231 S N -0.342 115.485 115.700 0.213 0.000 2.592 231 S HA 0.444 4.913 4.470 -0.002 0.000 0.271 231 S C 1.311 176.042 174.600 0.219 0.000 1.326 231 S CA 0.894 59.183 58.200 0.148 0.000 1.024 231 S CB 1.372 64.620 63.200 0.080 0.000 0.921 231 S HN 0.750 nan 8.310 nan 0.000 0.527 232 T N 2.594 117.245 114.554 0.161 0.000 2.720 232 T HA -0.033 4.316 4.350 -0.002 0.000 0.268 232 T C 2.096 176.852 174.700 0.093 0.000 1.037 232 T CA 1.688 63.881 62.100 0.156 0.000 1.144 232 T CB -1.083 67.893 68.868 0.181 0.000 0.864 232 T HN 0.862 nan 8.240 nan 0.000 0.444 233 G N 1.504 110.343 108.800 0.065 0.000 2.459 233 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 233 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 233 G C 1.528 176.429 174.900 0.002 0.000 1.183 233 G CA 0.656 45.770 45.100 0.023 0.000 0.776 233 G HN 0.503 nan 8.290 nan 0.000 0.552 234 I N 1.290 121.870 120.570 0.017 0.000 2.286 234 I HA -0.083 4.086 4.170 -0.002 0.000 0.248 234 I C 3.080 179.076 176.117 -0.201 0.000 1.115 234 I CA 0.904 62.162 61.300 -0.070 0.000 1.392 234 I CB -0.525 37.469 38.000 -0.009 0.000 1.065 234 I HN 0.262 nan 8.210 nan 0.000 0.418 235 G N 0.532 109.285 108.800 -0.077 0.000 2.418 235 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 235 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 235 G C 1.535 176.387 174.900 -0.079 0.000 1.158 235 G CA 0.473 45.525 45.100 -0.080 0.000 0.771 235 G HN 0.354 nan 8.290 nan 0.000 0.545 236 E N 0.130 120.308 120.200 -0.037 0.000 2.077 236 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 236 E C 2.494 179.054 176.600 -0.068 0.000 0.989 236 E CA 0.809 57.184 56.400 -0.041 0.000 0.800 236 E CB -0.211 29.472 29.700 -0.028 0.000 0.746 236 E HN 0.439 nan 8.360 nan 0.000 0.452 237 R N 0.895 121.346 120.500 -0.082 0.000 2.081 237 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 237 R C 2.433 178.664 176.300 -0.114 0.000 1.131 237 R CA 1.066 57.113 56.100 -0.088 0.000 0.960 237 R CB -0.210 30.038 30.300 -0.086 0.000 0.856 237 R HN 0.124 nan 8.270 nan 0.000 0.436 238 I N 0.148 120.614 120.570 -0.175 0.000 2.286 238 I HA -0.164 4.005 4.170 -0.002 0.000 0.248 238 I C 2.408 178.443 176.117 -0.137 0.000 1.115 238 I CA 1.346 62.530 61.300 -0.194 0.000 1.392 238 I CB -0.539 37.260 38.000 -0.335 0.000 1.065 238 I HN 0.431 nan 8.210 nan 0.000 0.418 239 G N 0.662 109.393 108.800 -0.115 0.000 2.418 239 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 239 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 239 G C 1.728 176.581 174.900 -0.079 0.000 1.158 239 G CA 0.712 45.758 45.100 -0.090 0.000 0.771 239 G HN 0.299 nan 8.290 nan 0.000 0.545 240 K N -0.289 120.068 120.400 -0.072 0.000 2.062 240 K HA 0.088 4.407 4.320 -0.002 0.000 0.205 240 K C 2.556 179.119 176.600 -0.062 0.000 1.051 240 K CA 0.816 57.067 56.287 -0.060 0.000 0.941 240 K CB -0.207 32.262 32.500 -0.053 0.000 0.719 240 K HN 0.275 nan 8.250 nan 0.000 0.440 241 M N 0.201 119.759 119.600 -0.070 0.000 2.374 241 M HA -0.075 4.404 4.480 -0.002 0.000 0.264 241 M C 2.121 178.378 176.300 -0.072 0.000 1.067 241 M CA 1.083 56.343 55.300 -0.066 0.000 1.103 241 M CB -0.074 32.485 32.600 -0.068 0.000 1.402 241 M HN 0.232 nan 8.290 nan 0.000 0.444 242 A N 0.342 123.112 122.820 -0.083 0.000 2.015 242 A HA 0.234 4.553 4.320 -0.002 0.000 0.219 242 A C 1.785 179.323 177.584 -0.077 0.000 1.163 242 A CA 1.469 53.451 52.037 -0.091 0.000 0.646 242 A CB -0.821 18.109 19.000 -0.117 0.000 0.806 242 A HN 0.591 nan 8.150 nan 0.000 0.448 243 G N -0.035 108.725 108.800 -0.067 0.000 2.609 243 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.288 243 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.288 243 G C 0.887 175.755 174.900 -0.054 0.000 1.211 243 G CA 1.075 46.142 45.100 -0.055 0.000 0.963 243 G HN 1.258 nan 8.290 nan 0.000 0.541 244 M N -0.027 119.544 119.600 -0.050 0.000 2.412 244 M HA 0.553 5.032 4.480 -0.002 0.000 0.315 244 M C 0.662 176.932 176.300 -0.049 0.000 1.092 244 M CA -0.267 55.006 55.300 -0.044 0.000 0.974 244 M CB 0.593 33.174 32.600 -0.032 0.000 1.437 244 M HN 0.274 nan 8.290 nan 0.000 0.524 245 R N 2.972 123.432 120.500 -0.066 0.000 2.539 245 R HA 0.440 4.779 4.340 -0.002 0.000 0.275 245 R C -2.240 173.979 176.300 -0.135 0.000 1.077 245 R CA -1.427 54.628 56.100 -0.076 0.000 1.097 245 R CB 0.169 30.421 30.300 -0.080 0.000 1.018 245 R HN 0.141 nan 8.270 nan 0.000 0.483 246 P HA 0.104 nan 4.420 nan 0.000 0.271 246 P C -0.569 176.257 177.300 -0.790 0.000 1.218 246 P CA 0.163 63.081 63.100 -0.302 0.000 0.780 246 P CB 0.640 32.301 31.700 -0.064 0.000 0.901 247 I N -1.233 118.901 120.570 -0.727 0.000 3.191 247 I HA 0.772 4.941 4.170 -0.002 0.000 0.313 247 I C -1.162 174.720 176.117 -0.391 0.000 1.193 247 I CA -1.807 59.056 61.300 -0.728 0.000 0.968 247 I CB 2.444 40.263 38.000 -0.302 0.000 1.262 247 I HN 0.207 nan 8.210 nan 0.000 0.456 248 M N 4.031 123.572 119.600 -0.099 0.000 2.224 248 M HA 0.657 5.136 4.480 -0.002 0.000 0.281 248 M C -2.369 174.040 176.300 0.182 0.000 1.025 248 M CA -0.110 55.288 55.300 0.164 0.000 0.954 248 M CB 1.847 34.691 32.600 0.405 0.000 1.639 248 M HN 0.635 nan 8.290 nan 0.000 0.461 249 L N 3.301 124.619 121.223 0.158 0.000 2.408 249 L HA 0.649 4.988 4.340 -0.002 0.000 0.268 249 L C -0.818 176.145 176.870 0.155 0.000 0.986 249 L CA -0.647 54.324 54.840 0.219 0.000 0.820 249 L CB 2.276 44.454 42.059 0.199 0.000 1.303 249 L HN 0.665 nan 8.230 nan 0.000 0.411 250 E N 4.135 124.427 120.200 0.154 0.000 2.186 250 E HA 0.548 4.897 4.350 -0.002 0.000 0.255 250 E C -1.332 175.328 176.600 0.100 0.000 0.881 250 E CA -0.345 56.115 56.400 0.100 0.000 0.752 250 E CB 1.326 31.115 29.700 0.148 0.000 1.176 250 E HN 0.544 nan 8.360 nan 0.000 0.421 251 L N 1.958 123.252 121.223 0.118 0.000 2.849 251 L HA 0.634 4.973 4.340 -0.002 0.000 0.230 251 L C 1.285 178.225 176.870 0.117 0.000 1.589 251 L CA -1.034 53.893 54.840 0.145 0.000 1.664 251 L CB -0.163 42.012 42.059 0.192 0.000 2.392 251 L HN 0.506 nan 8.230 nan 0.000 0.586 252 G N -1.320 107.567 108.800 0.146 0.000 2.716 252 G HA2 0.442 4.401 3.960 -0.002 0.000 0.251 252 G HA3 0.442 4.401 3.960 -0.002 0.000 0.251 252 G C -0.395 174.420 174.900 -0.142 0.000 1.224 252 G CA 0.380 45.476 45.100 -0.007 0.000 0.891 252 G HN 0.801 nan 8.290 nan 0.000 0.561 253 G N -1.476 107.050 108.800 -0.455 0.000 2.720 253 G HA2 0.507 4.466 3.960 -0.002 0.000 0.295 253 G HA3 0.507 4.466 3.960 -0.002 0.000 0.295 253 G C -1.022 173.625 174.900 -0.420 0.000 1.437 253 G CA -0.601 44.303 45.100 -0.328 0.000 0.886 253 G HN 0.623 nan 8.290 nan 0.000 0.509 254 K N 1.112 121.410 120.400 -0.170 0.000 3.394 254 K HA 0.282 4.601 4.320 -0.002 0.000 0.175 254 K C -0.641 175.979 176.600 0.033 0.000 1.047 254 K CA -0.515 55.748 56.287 -0.040 0.000 0.814 254 K CB -0.073 32.500 32.500 0.121 0.000 0.803 254 K HN 0.419 nan 8.250 nan 0.000 0.522 255 D N 1.148 121.558 120.400 0.017 0.000 2.533 255 D HA -0.038 4.601 4.640 -0.002 0.000 0.236 255 D C -0.061 176.255 176.300 0.026 0.000 1.137 255 D CA 0.743 54.764 54.000 0.034 0.000 0.867 255 D CB 0.830 41.651 40.800 0.034 0.000 1.170 255 D HN 0.459 nan 8.370 nan 0.000 0.474 256 S N 0.176 115.897 115.700 0.035 0.000 2.549 256 S HA 0.763 5.232 4.470 -0.002 0.000 0.297 256 S C -0.465 174.167 174.600 0.053 0.000 1.115 256 S CA -1.107 57.111 58.200 0.029 0.000 1.059 256 S CB 2.112 65.326 63.200 0.023 0.000 1.046 256 S HN 0.451 nan 8.310 nan 0.000 0.506 257 A N 2.966 125.832 122.820 0.077 0.000 2.293 257 A HA 0.620 4.939 4.320 -0.002 0.000 0.312 257 A C -0.243 177.435 177.584 0.156 0.000 1.309 257 A CA -0.796 51.344 52.037 0.171 0.000 0.839 257 A CB -0.170 18.974 19.000 0.240 0.000 1.155 257 A HN 0.872 nan 8.150 nan 0.000 0.501 258 I N 3.034 123.684 120.570 0.134 0.000 2.352 258 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 258 I C -0.534 175.689 176.117 0.175 0.000 1.036 258 I CA -0.280 61.081 61.300 0.101 0.000 1.336 258 I CB 1.373 39.398 38.000 0.040 0.000 1.407 258 I HN 0.276 nan 8.210 nan 0.000 0.497 259 V N 7.835 127.833 119.914 0.139 0.000 2.334 259 V HA 0.367 4.486 4.120 -0.002 0.000 0.281 259 V C 0.334 176.482 176.094 0.090 0.000 1.016 259 V CA -0.554 61.833 62.300 0.145 0.000 0.832 259 V CB 1.212 33.078 31.823 0.071 0.000 0.999 259 V HN 0.520 nan 8.190 nan 0.000 0.439 260 L N 2.943 124.225 121.223 0.098 0.000 2.454 260 L HA 0.420 4.759 4.340 -0.002 0.000 0.256 260 L C 1.582 178.490 176.870 0.062 0.000 1.136 260 L CA -0.436 54.446 54.840 0.069 0.000 0.804 260 L CB 0.807 42.905 42.059 0.065 0.000 1.181 260 L HN 0.605 nan 8.230 nan 0.000 0.469 261 E N 0.500 120.730 120.200 0.049 0.000 2.265 261 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 261 E C 0.470 177.099 176.600 0.048 0.000 0.996 261 E CA 1.184 57.609 56.400 0.042 0.000 0.832 261 E CB 0.006 29.727 29.700 0.035 0.000 0.756 261 E HN 0.635 nan 8.360 nan 0.000 0.491 262 D N 0.051 120.487 120.400 0.060 0.000 2.342 262 D HA 0.102 4.741 4.640 -0.002 0.000 0.221 262 D C 0.240 176.590 176.300 0.084 0.000 1.101 262 D CA -0.179 53.861 54.000 0.066 0.000 0.837 262 D CB -0.072 40.770 40.800 0.069 0.000 0.938 262 D HN -0.012 nan 8.370 nan 0.000 0.508 263 A N 0.434 123.309 122.820 0.091 0.000 2.366 263 A HA 0.232 4.551 4.320 -0.002 0.000 0.249 263 A C 0.172 177.810 177.584 0.089 0.000 1.084 263 A CA -0.387 51.722 52.037 0.119 0.000 0.794 263 A CB 0.346 19.430 19.000 0.139 0.000 1.034 263 A HN 0.141 nan 8.150 nan 0.000 0.491 264 D N 1.801 122.265 120.400 0.107 0.000 2.393 264 D HA 0.240 4.879 4.640 -0.002 0.000 0.232 264 D C 0.988 177.305 176.300 0.027 0.000 1.192 264 D CA -0.116 53.926 54.000 0.072 0.000 0.882 264 D CB 0.275 41.132 40.800 0.095 0.000 1.038 264 D HN 0.431 nan 8.370 nan 0.000 0.499 265 L N 2.681 123.905 121.223 0.001 0.000 2.191 265 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 265 L C 2.098 178.935 176.870 -0.055 0.000 1.103 265 L CA 0.790 55.606 54.840 -0.041 0.000 0.769 265 L CB -0.222 41.821 42.059 -0.027 0.000 0.908 265 L HN 0.375 nan 8.230 nan 0.000 0.438 266 E N 1.118 121.303 120.200 -0.025 0.000 2.046 266 E HA -0.209 4.140 4.350 -0.002 0.000 0.190 266 E C 2.143 178.726 176.600 -0.029 0.000 0.982 266 E CA 1.094 57.480 56.400 -0.023 0.000 0.800 266 E CB -0.242 29.456 29.700 -0.004 0.000 0.756 266 E HN 0.404 nan 8.360 nan 0.000 0.449 267 L N 0.003 121.222 121.223 -0.006 0.000 2.046 267 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 267 L C 2.040 178.875 176.870 -0.059 0.000 1.077 267 L CA 1.968 56.819 54.840 0.019 0.000 0.747 267 L CB -0.592 41.520 42.059 0.087 0.000 0.896 267 L HN 0.170 nan 8.230 nan 0.000 0.432 268 T N 0.284 114.722 114.554 -0.194 0.000 2.708 268 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 268 T C 1.955 176.387 174.700 -0.448 0.000 1.037 268 T CA 1.412 63.129 62.100 -0.637 0.000 1.146 268 T CB -0.473 68.028 68.868 -0.613 0.000 0.865 268 T HN 0.584 nan 8.240 nan 0.000 0.435 269 A N 1.906 124.588 122.820 -0.229 0.000 1.883 269 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 269 A C 2.274 179.810 177.584 -0.080 0.000 1.186 269 A CA 1.653 53.611 52.037 -0.132 0.000 0.624 269 A CB -0.457 18.497 19.000 -0.077 0.000 0.822 269 A HN 0.466 nan 8.150 nan 0.000 0.444 270 K N -0.428 119.938 120.400 -0.058 0.000 2.026 270 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 270 K C 1.792 178.394 176.600 0.004 0.000 1.048 270 K CA 1.319 57.598 56.287 -0.013 0.000 0.929 270 K CB -0.298 32.204 32.500 0.003 0.000 0.713 270 K HN 0.433 nan 8.250 nan 0.000 0.439 271 N N 1.110 119.807 118.700 -0.005 0.000 2.188 271 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 271 N C 1.905 177.438 175.510 0.038 0.000 1.018 271 N CA 0.980 54.063 53.050 0.055 0.000 0.858 271 N CB -0.025 38.577 38.487 0.191 0.000 0.989 271 N HN 0.183 nan 8.380 nan 0.000 0.426 272 I N 0.965 121.510 120.570 -0.041 0.000 2.252 272 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 272 I C 2.074 178.204 176.117 0.021 0.000 1.102 272 I CA 0.571 61.853 61.300 -0.030 0.000 1.385 272 I CB -0.041 37.900 38.000 -0.097 0.000 1.064 272 I HN 0.050 nan 8.210 nan 0.000 0.414 273 I N 1.061 121.677 120.570 0.076 0.000 2.179 273 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 273 I C 2.854 179.098 176.117 0.213 0.000 1.088 273 I CA 1.726 63.157 61.300 0.218 0.000 1.357 273 I CB -1.321 36.765 38.000 0.144 0.000 1.051 273 I HN 0.170 nan 8.210 nan 0.000 0.409 274 A N 0.786 123.670 122.820 0.107 0.000 1.877 274 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 274 A C 2.482 180.097 177.584 0.053 0.000 1.186 274 A CA 1.918 54.004 52.037 0.083 0.000 0.620 274 A CB -1.352 17.678 19.000 0.051 0.000 0.822 274 A HN 0.428 nan 8.150 nan 0.000 0.443 275 G N -0.880 107.932 108.800 0.020 0.000 2.408 275 G HA2 0.081 4.040 3.960 -0.002 0.000 0.217 275 G HA3 0.081 4.040 3.960 -0.002 0.000 0.217 275 G C 1.652 176.504 174.900 -0.080 0.000 1.150 275 G CA 1.322 46.411 45.100 -0.018 0.000 0.776 275 G HN 0.783 nan 8.290 nan 0.000 0.542 276 A N 0.031 122.756 122.820 -0.158 0.000 1.930 276 A HA 0.355 4.674 4.320 -0.002 0.000 0.215 276 A C 1.818 179.053 177.584 -0.582 0.000 1.176 276 A CA 0.784 52.571 52.037 -0.415 0.000 0.632 276 A CB -0.219 18.410 19.000 -0.617 0.000 0.819 276 A HN 0.286 nan 8.150 nan 0.000 0.445 277 F N 0.265 120.206 119.950 -0.015 0.000 2.695 277 F HA 0.291 4.817 4.527 -0.002 0.000 0.303 277 F C 1.632 177.430 175.800 -0.004 0.000 1.091 277 F CA -0.460 57.530 58.000 -0.017 0.000 1.300 277 F CB -0.270 38.721 39.000 -0.015 0.000 1.071 277 F HN 0.168 nan 8.300 nan 0.000 0.578 278 G N -0.644 108.223 108.800 0.112 0.000 2.305 278 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.243 278 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.243 278 G C -0.038 174.950 174.900 0.147 0.000 1.288 278 G CA 0.016 45.185 45.100 0.114 0.000 0.901 278 G HN 0.422 nan 8.290 nan 0.000 0.516 279 Y N 1.667 121.959 120.300 -0.012 0.000 3.491 279 Y HA -0.338 4.211 4.550 -0.001 0.000 0.215 279 Y C 1.406 177.285 175.900 -0.034 0.000 1.219 279 Y CA 0.811 58.885 58.100 -0.044 0.000 1.485 279 Y CB -1.822 36.571 38.460 -0.112 0.000 1.450 279 Y HN 1.195 nan 8.280 nan 0.000 0.603 280 S N -2.063 113.651 115.700 0.023 0.000 3.476 280 S HA -0.139 4.330 4.470 -0.002 0.000 0.309 280 S C 1.626 176.169 174.600 -0.095 0.000 1.222 280 S CA 1.539 59.727 58.200 -0.021 0.000 0.922 280 S CB -1.693 61.456 63.200 -0.085 0.000 1.023 280 S HN 2.363 nan 8.310 nan 0.000 0.591 281 G N 0.113 108.830 108.800 -0.138 0.000 2.157 281 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.248 281 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.248 281 G C -0.091 174.520 174.900 -0.481 0.000 0.979 281 G CA 0.378 45.336 45.100 -0.238 0.000 0.650 281 G HN 0.682 nan 8.290 nan 0.000 0.529 282 Q N 0.454 119.879 119.800 -0.624 0.000 3.179 282 Q HA 0.340 4.679 4.340 -0.002 0.000 0.328 282 Q C 0.650 176.057 176.000 -0.989 0.000 1.336 282 Q CA 0.229 55.325 55.803 -1.178 0.000 0.939 282 Q CB 0.136 28.397 28.738 -0.795 0.000 1.658 282 Q HN 0.478 nan 8.270 nan 0.000 0.486 283 R N -0.742 119.284 120.500 -0.791 0.000 2.673 283 R HA 0.296 4.635 4.340 -0.002 0.000 0.281 283 R C -0.030 176.279 176.300 0.014 0.000 0.991 283 R CA -0.629 55.359 56.100 -0.188 0.000 0.896 283 R CB 1.270 31.563 30.300 -0.012 0.000 1.201 283 R HN 0.261 nan 8.270 nan 0.000 0.457 284 C N 0.288 119.718 119.300 0.217 0.000 2.457 284 C HA -0.047 4.412 4.460 -0.002 0.000 0.278 284 C C 1.494 176.569 174.990 0.141 0.000 1.309 284 C CA 0.726 59.885 59.018 0.235 0.000 1.735 284 C CB -0.420 27.456 27.740 0.228 0.000 1.992 284 C HN 0.797 nan 8.230 nan 0.000 0.493 285 T N -0.310 114.324 114.554 0.134 0.000 3.005 285 T HA 0.677 5.026 4.350 -0.002 0.000 0.323 285 T C -0.533 174.193 174.700 0.042 0.000 1.131 285 T CA 0.086 62.256 62.100 0.116 0.000 0.977 285 T CB 0.402 69.365 68.868 0.158 0.000 1.055 285 T HN 0.480 nan 8.240 nan 0.000 0.562 286 A N 2.778 125.608 122.820 0.016 0.000 2.574 286 A HA 0.645 4.963 4.320 -0.002 0.000 0.297 286 A C -0.396 177.167 177.584 -0.035 0.000 1.062 286 A CA -0.938 51.082 52.037 -0.029 0.000 0.686 286 A CB 1.459 20.416 19.000 -0.072 0.000 1.285 286 A HN 0.631 nan 8.150 nan 0.000 0.403 287 V N 3.025 122.910 119.914 -0.048 0.000 2.425 287 V HA 0.060 4.179 4.120 -0.002 0.000 0.276 287 V C 0.942 176.986 176.094 -0.084 0.000 1.017 287 V CA 0.821 63.098 62.300 -0.038 0.000 1.062 287 V CB 0.101 31.909 31.823 -0.026 0.000 0.997 287 V HN 0.908 nan 8.190 nan 0.000 0.476 288 K N 4.941 125.307 120.400 -0.057 0.000 2.374 288 K HA 0.253 4.572 4.320 -0.002 0.000 0.202 288 K C 0.377 176.938 176.600 -0.064 0.000 1.040 288 K CA -0.102 56.143 56.287 -0.070 0.000 1.085 288 K CB 0.563 33.037 32.500 -0.044 0.000 0.873 288 K HN 0.797 nan 8.250 nan 0.000 0.539 289 R N -0.845 119.622 120.500 -0.054 0.000 2.633 289 R HA 0.294 4.633 4.340 -0.002 0.000 0.255 289 R C -1.464 174.813 176.300 -0.038 0.000 1.106 289 R CA -0.744 55.318 56.100 -0.064 0.000 0.959 289 R CB 0.938 31.177 30.300 -0.102 0.000 1.259 289 R HN -0.243 nan 8.270 nan 0.000 0.453 290 V N 4.346 124.238 119.914 -0.036 0.000 2.370 290 V HA 0.367 4.486 4.120 -0.002 0.000 0.283 290 V C -0.021 176.062 176.094 -0.018 0.000 1.023 290 V CA -0.696 61.596 62.300 -0.014 0.000 0.857 290 V CB 1.408 33.221 31.823 -0.016 0.000 0.985 290 V HN 0.579 nan 8.190 nan 0.000 0.443 291 L N 6.207 127.430 121.223 0.000 0.000 2.321 291 L HA 0.547 4.886 4.340 -0.002 0.000 0.272 291 L C -0.329 176.552 176.870 0.017 0.000 1.050 291 L CA -0.345 54.494 54.840 -0.002 0.000 0.893 291 L CB 1.327 43.386 42.059 0.000 0.000 1.272 291 L HN 0.469 nan 8.230 nan 0.000 0.435 292 V N 4.412 124.332 119.914 0.010 0.000 2.547 292 V HA 0.455 4.574 4.120 -0.002 0.000 0.299 292 V C 0.463 176.566 176.094 0.015 0.000 1.040 292 V CA -0.661 61.648 62.300 0.016 0.000 0.913 292 V CB 1.935 33.760 31.823 0.004 0.000 0.992 292 V HN 0.555 nan 8.190 nan 0.000 0.449 293 M N 3.975 123.588 119.600 0.022 0.000 2.252 293 M HA 0.113 4.592 4.480 -0.002 0.000 0.348 293 M C 1.264 177.574 176.300 0.015 0.000 1.334 293 M CA 0.411 55.723 55.300 0.020 0.000 1.071 293 M CB 0.411 33.026 32.600 0.026 0.000 1.763 293 M HN 0.972 nan 8.290 nan 0.000 0.452 294 E N 2.728 122.936 120.200 0.014 0.000 2.136 294 E HA -0.220 4.129 4.350 -0.002 0.000 0.202 294 E C 1.674 178.281 176.600 0.011 0.000 1.019 294 E CA 2.628 59.035 56.400 0.011 0.000 0.819 294 E CB 0.011 29.718 29.700 0.012 0.000 0.739 294 E HN 0.770 nan 8.360 nan 0.000 0.458 295 S N -0.878 114.830 115.700 0.013 0.000 2.440 295 S HA -0.148 4.321 4.470 -0.002 0.000 0.238 295 S C 1.772 176.379 174.600 0.011 0.000 1.010 295 S CA 1.273 59.480 58.200 0.013 0.000 0.972 295 S CB -0.373 62.836 63.200 0.015 0.000 0.774 295 S HN 0.362 nan 8.310 nan 0.000 0.501 296 V N -2.979 116.941 119.914 0.011 0.000 3.477 296 V HA 0.722 4.841 4.120 -0.002 0.000 0.297 296 V C 2.095 178.190 176.094 0.002 0.000 1.433 296 V CA 0.005 62.309 62.300 0.008 0.000 1.052 296 V CB -0.667 31.163 31.823 0.011 0.000 0.895 296 V HN 0.405 nan 8.190 nan 0.000 0.438 297 A N 1.424 124.245 122.820 0.003 0.000 1.851 297 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 297 A C 1.870 179.453 177.584 -0.002 0.000 1.195 297 A CA 2.466 54.503 52.037 -0.000 0.000 0.622 297 A CB -0.839 18.163 19.000 0.003 0.000 0.831 297 A HN 0.519 nan 8.150 nan 0.000 0.444 298 D N -0.730 119.670 120.400 0.000 0.000 2.116 298 D HA -0.194 4.445 4.640 -0.002 0.000 0.193 298 D C 1.883 178.180 176.300 -0.005 0.000 0.998 298 D CA 1.671 55.670 54.000 -0.001 0.000 0.836 298 D CB -0.424 40.377 40.800 0.001 0.000 0.951 298 D HN 0.743 nan 8.370 nan 0.000 0.449 299 E N -0.311 119.886 120.200 -0.005 0.000 2.110 299 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 299 E C 2.091 178.681 176.600 -0.016 0.000 0.988 299 E CA 0.403 56.798 56.400 -0.009 0.000 0.804 299 E CB -0.058 29.638 29.700 -0.006 0.000 0.745 299 E HN 0.102 nan 8.360 nan 0.000 0.458 300 L N 0.271 121.482 121.223 -0.020 0.000 2.056 300 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 300 L C 2.201 179.055 176.870 -0.027 0.000 1.078 300 L CA 1.195 56.015 54.840 -0.033 0.000 0.749 300 L CB -0.321 41.712 42.059 -0.043 0.000 0.901 300 L HN 0.017 nan 8.230 nan 0.000 0.433 301 V N -0.144 119.761 119.914 -0.016 0.000 2.407 301 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 301 V C 2.627 178.714 176.094 -0.012 0.000 1.055 301 V CA 1.785 64.080 62.300 -0.009 0.000 1.049 301 V CB -0.607 31.216 31.823 -0.001 0.000 0.662 301 V HN 0.559 nan 8.190 nan 0.000 0.455 302 E N 0.626 120.818 120.200 -0.014 0.000 2.106 302 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 302 E C 2.144 178.731 176.600 -0.021 0.000 0.984 302 E CA 1.440 57.829 56.400 -0.017 0.000 0.806 302 E CB -0.197 29.494 29.700 -0.015 0.000 0.750 302 E HN 0.538 nan 8.360 nan 0.000 0.458 303 K N 0.027 120.414 120.400 -0.022 0.000 2.026 303 K HA -0.070 4.249 4.320 -0.002 0.000 0.208 303 K C 2.245 178.831 176.600 -0.024 0.000 1.048 303 K CA 1.630 57.902 56.287 -0.025 0.000 0.929 303 K CB -0.250 32.232 32.500 -0.030 0.000 0.713 303 K HN 0.213 nan 8.250 nan 0.000 0.439 304 I N 0.789 121.348 120.570 -0.019 0.000 2.226 304 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 304 I C 2.727 178.837 176.117 -0.010 0.000 1.100 304 I CA 1.064 62.364 61.300 -0.000 0.000 1.374 304 I CB -0.302 37.709 38.000 0.018 0.000 1.057 304 I HN 0.202 nan 8.210 nan 0.000 0.413 305 R N 1.364 121.852 120.500 -0.021 0.000 2.083 305 R HA -0.203 4.136 4.340 -0.002 0.000 0.237 305 R C 2.120 178.386 176.300 -0.058 0.000 1.137 305 R CA 1.816 57.892 56.100 -0.040 0.000 0.951 305 R CB -0.154 30.125 30.300 -0.036 0.000 0.851 305 R HN 0.405 nan 8.270 nan 0.000 0.434 306 E N 0.366 120.538 120.200 -0.047 0.000 2.110 306 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 306 E C 2.008 178.572 176.600 -0.060 0.000 0.988 306 E CA 1.208 57.578 56.400 -0.050 0.000 0.804 306 E CB 0.006 29.684 29.700 -0.037 0.000 0.745 306 E HN 0.422 nan 8.360 nan 0.000 0.458 307 K N 0.607 120.974 120.400 -0.056 0.000 2.148 307 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 307 K C 2.170 178.701 176.600 -0.115 0.000 1.050 307 K CA 0.658 56.908 56.287 -0.062 0.000 0.942 307 K CB 0.031 32.511 32.500 -0.033 0.000 0.724 307 K HN -0.044 nan 8.250 nan 0.000 0.446 308 V N 1.866 121.685 119.914 -0.158 0.000 2.427 308 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 308 V C 2.009 177.961 176.094 -0.236 0.000 1.051 308 V CA 1.483 63.601 62.300 -0.303 0.000 1.048 308 V CB -0.363 31.270 31.823 -0.318 0.000 0.666 308 V HN 0.297 nan 8.190 nan 0.000 0.456 309 L N -0.032 121.100 121.223 -0.152 0.000 2.456 309 L HA -0.025 4.314 4.340 -0.002 0.000 0.224 309 L C 2.314 179.124 176.870 -0.099 0.000 1.148 309 L CA 1.022 55.792 54.840 -0.118 0.000 0.825 309 L CB -0.539 41.468 42.059 -0.087 0.000 0.937 309 L HN 0.352 nan 8.230 nan 0.000 0.450 310 A N -0.460 122.302 122.820 -0.098 0.000 2.195 310 A HA 0.231 4.550 4.320 -0.002 0.000 0.210 310 A C 1.039 178.577 177.584 -0.076 0.000 1.165 310 A CA -0.240 51.754 52.037 -0.073 0.000 0.806 310 A CB -0.052 18.915 19.000 -0.056 0.000 0.847 310 A HN 0.205 nan 8.150 nan 0.000 0.482 311 L N 1.817 122.972 121.223 -0.113 0.000 2.456 311 L HA 0.163 4.502 4.340 -0.002 0.000 0.272 311 L C 0.927 177.751 176.870 -0.077 0.000 1.189 311 L CA -0.175 54.600 54.840 -0.108 0.000 0.846 311 L CB 0.611 42.556 42.059 -0.189 0.000 1.111 311 L HN 0.375 nan 8.230 nan 0.000 0.475 312 T N 0.813 115.340 114.554 -0.046 0.000 2.909 312 T HA 0.677 5.026 4.350 -0.002 0.000 0.289 312 T C -0.316 174.369 174.700 -0.025 0.000 1.005 312 T CA -0.629 61.453 62.100 -0.029 0.000 1.084 312 T CB 1.245 70.107 68.868 -0.010 0.000 0.975 312 T HN 0.337 nan 8.240 nan 0.000 0.509 313 I N 1.581 122.138 120.570 -0.021 0.000 2.533 313 I HA 0.717 4.886 4.170 -0.002 0.000 0.290 313 I C 0.694 176.810 176.117 -0.001 0.000 1.056 313 I CA -0.489 60.803 61.300 -0.013 0.000 1.057 313 I CB 1.887 39.871 38.000 -0.026 0.000 1.240 313 I HN 1.117 nan 8.210 nan 0.000 0.423 314 G N 4.565 113.372 108.800 0.011 0.000 2.455 314 G HA2 0.061 4.020 3.960 -0.002 0.000 0.223 314 G HA3 0.061 4.020 3.960 -0.002 0.000 0.223 314 G C -1.635 173.282 174.900 0.029 0.000 1.226 314 G CA -0.886 44.224 45.100 0.016 0.000 0.948 314 G HN 0.556 nan 8.290 nan 0.000 0.478 315 N N 1.416 120.133 118.700 0.029 0.000 2.513 315 N HA 0.423 5.162 4.740 -0.002 0.000 0.274 315 N C -1.788 173.754 175.510 0.053 0.000 1.189 315 N CA -1.335 51.738 53.050 0.039 0.000 0.975 315 N CB 2.051 40.556 38.487 0.030 0.000 1.157 315 N HN 0.127 nan 8.380 nan 0.000 0.465 316 P HA -0.237 nan 4.420 nan 0.000 0.215 316 P C 1.085 178.441 177.300 0.093 0.000 1.153 316 P CA 1.205 64.358 63.100 0.088 0.000 0.853 316 P CB 0.108 31.865 31.700 0.095 0.000 0.788 317 E N -0.440 119.799 120.200 0.065 0.000 2.268 317 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 317 E C 0.573 177.191 176.600 0.030 0.000 0.995 317 E CA 1.245 57.667 56.400 0.036 0.000 0.836 317 E CB -0.922 28.774 29.700 -0.006 0.000 0.763 317 E HN 0.295 nan 8.360 nan 0.000 0.491 318 D N 1.434 121.856 120.400 0.037 0.000 2.339 318 D HA 0.005 4.644 4.640 -0.002 0.000 0.217 318 D C -0.283 176.043 176.300 0.044 0.000 1.050 318 D CA 0.164 54.182 54.000 0.030 0.000 0.856 318 D CB 0.031 40.843 40.800 0.020 0.000 0.922 318 D HN 0.094 nan 8.370 nan 0.000 0.518 319 D N 0.368 120.808 120.400 0.066 0.000 2.772 319 D HA -0.167 4.472 4.640 -0.002 0.000 0.233 319 D C 0.207 176.536 176.300 0.049 0.000 1.143 319 D CA 0.699 54.739 54.000 0.068 0.000 0.700 319 D CB -1.349 39.493 40.800 0.070 0.000 1.076 319 D HN 0.283 nan 8.370 nan 0.000 0.430 320 A N 0.267 123.115 122.820 0.047 0.000 2.425 320 A HA 0.124 4.443 4.320 -0.002 0.000 0.242 320 A C 1.385 178.997 177.584 0.046 0.000 1.077 320 A CA 0.103 52.162 52.037 0.036 0.000 0.781 320 A CB 0.584 19.603 19.000 0.032 0.000 1.020 320 A HN 0.030 nan 8.150 nan 0.000 0.494 321 D N 0.214 120.634 120.400 0.033 0.000 2.097 321 D HA -0.053 4.586 4.640 -0.002 0.000 0.197 321 D C 0.445 176.785 176.300 0.065 0.000 0.984 321 D CA 1.371 55.398 54.000 0.045 0.000 0.826 321 D CB -0.024 40.787 40.800 0.019 0.000 0.973 321 D HN 0.382 nan 8.370 nan 0.000 0.460 322 I N 2.332 122.926 120.570 0.039 0.000 2.307 322 I HA 0.128 4.297 4.170 -0.002 0.000 0.289 322 I C 0.619 176.761 176.117 0.043 0.000 1.021 322 I CA -0.149 61.176 61.300 0.042 0.000 1.224 322 I CB 0.738 38.744 38.000 0.010 0.000 1.376 322 I HN -0.155 nan 8.210 nan 0.000 0.470 323 T N 4.440 119.030 114.554 0.059 0.000 2.948 323 T HA 0.637 4.986 4.350 -0.002 0.000 0.285 323 T C -2.719 172.004 174.700 0.037 0.000 1.019 323 T CA -2.290 59.847 62.100 0.063 0.000 1.013 323 T CB 1.613 70.549 68.868 0.114 0.000 1.117 323 T HN 0.161 nan 8.240 nan 0.000 0.533 324 P HA 0.219 nan 4.420 nan 0.000 0.269 324 P C -0.187 177.120 177.300 0.011 0.000 1.209 324 P CA -0.407 62.707 63.100 0.024 0.000 0.776 324 P CB 0.316 32.034 31.700 0.030 0.000 0.876 325 L N 2.960 124.183 121.223 -0.000 0.000 2.473 325 L HA 0.049 4.388 4.340 -0.002 0.000 0.268 325 L C 2.058 178.913 176.870 -0.024 0.000 1.215 325 L CA -0.333 54.498 54.840 -0.016 0.000 0.823 325 L CB -0.016 42.049 42.059 0.010 0.000 1.099 325 L HN 0.378 nan 8.230 nan 0.000 0.483 326 I N 0.682 121.213 120.570 -0.066 0.000 2.185 326 I HA -0.268 3.901 4.170 -0.002 0.000 0.246 326 I C 0.593 176.635 176.117 -0.126 0.000 1.088 326 I CA 1.824 63.029 61.300 -0.159 0.000 1.347 326 I CB -0.261 37.407 38.000 -0.553 0.000 1.041 326 I HN 0.920 nan 8.210 nan 0.000 0.415 327 D N -4.734 115.609 120.400 -0.096 0.000 2.665 327 D HA 0.188 4.827 4.640 -0.002 0.000 0.287 327 D C 0.568 176.854 176.300 -0.024 0.000 1.266 327 D CA -0.068 53.896 54.000 -0.059 0.000 0.830 327 D CB 0.293 41.046 40.800 -0.078 0.000 1.356 327 D HN -0.204 nan 8.370 nan 0.000 0.437 328 T N -0.645 113.900 114.554 -0.015 0.000 2.746 328 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 328 T C 1.528 176.239 174.700 0.018 0.000 1.039 328 T CA 1.739 63.840 62.100 0.002 0.000 1.142 328 T CB -0.242 68.623 68.868 -0.004 0.000 0.866 328 T HN 0.521 nan 8.240 nan 0.000 0.444 329 K N 0.953 121.359 120.400 0.010 0.000 2.103 329 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 329 K C 2.455 179.093 176.600 0.063 0.000 1.048 329 K CA 1.487 57.789 56.287 0.025 0.000 0.930 329 K CB -0.147 32.352 32.500 -0.003 0.000 0.716 329 K HN 0.192 nan 8.250 nan 0.000 0.444 330 S N 0.497 116.228 115.700 0.051 0.000 2.355 330 S HA -0.108 4.361 4.470 -0.002 0.000 0.222 330 S C 2.063 176.756 174.600 0.156 0.000 1.031 330 S CA 1.118 59.385 58.200 0.113 0.000 0.993 330 S CB -0.289 62.956 63.200 0.074 0.000 0.859 330 S HN 0.538 nan 8.310 nan 0.000 0.453 331 A N 2.116 124.991 122.820 0.092 0.000 1.933 331 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 331 A C 1.777 179.412 177.584 0.086 0.000 1.175 331 A CA 1.774 53.858 52.037 0.079 0.000 0.628 331 A CB -0.726 18.302 19.000 0.046 0.000 0.814 331 A HN 0.358 nan 8.150 nan 0.000 0.444 332 D N -1.614 118.841 120.400 0.091 0.000 2.123 332 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 332 D C 1.678 178.055 176.300 0.129 0.000 0.992 332 D CA 1.648 55.702 54.000 0.090 0.000 0.833 332 D CB -0.481 40.367 40.800 0.081 0.000 0.954 332 D HN 0.610 nan 8.370 nan 0.000 0.455 333 Y N 1.656 121.979 120.300 0.038 0.000 2.145 333 Y HA -0.198 4.351 4.550 -0.002 0.000 0.286 333 Y C 2.212 178.147 175.900 0.059 0.000 1.145 333 Y CA 1.020 59.149 58.100 0.047 0.000 1.148 333 Y CB -0.479 38.012 38.460 0.051 0.000 0.981 333 Y HN -0.205 nan 8.280 nan 0.000 0.507 334 V N 0.584 120.488 119.914 -0.016 0.000 2.407 334 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 334 V C 2.314 178.366 176.094 -0.071 0.000 1.055 334 V CA 2.221 64.467 62.300 -0.091 0.000 1.049 334 V CB -0.749 31.101 31.823 0.045 0.000 0.662 334 V HN 0.402 nan 8.190 nan 0.000 0.455 335 E N 0.739 120.932 120.200 -0.011 0.000 2.077 335 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 335 E C 2.241 178.832 176.600 -0.015 0.000 0.989 335 E CA 1.507 57.912 56.400 0.008 0.000 0.800 335 E CB -0.640 29.077 29.700 0.027 0.000 0.746 335 E HN 0.522 nan 8.360 nan 0.000 0.452 336 G N 0.186 108.959 108.800 -0.044 0.000 2.448 336 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 336 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 336 G C 1.470 176.312 174.900 -0.096 0.000 1.127 336 G CA 0.677 45.748 45.100 -0.049 0.000 0.766 336 G HN 0.246 nan 8.290 nan 0.000 0.552 337 L N -0.103 121.015 121.223 -0.176 0.000 2.179 337 L HA 0.159 4.498 4.340 -0.002 0.000 0.208 337 L C 2.712 179.515 176.870 -0.112 0.000 1.096 337 L CA 0.308 55.043 54.840 -0.176 0.000 0.779 337 L CB -0.182 41.725 42.059 -0.254 0.000 0.922 337 L HN 0.171 nan 8.230 nan 0.000 0.443 338 I N 0.017 120.572 120.570 -0.026 0.000 2.315 338 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 338 I C 2.065 178.219 176.117 0.062 0.000 1.117 338 I CA 0.942 62.306 61.300 0.106 0.000 1.404 338 I CB -0.338 37.773 38.000 0.185 0.000 1.071 338 I HN 0.347 nan 8.210 nan 0.000 0.419 339 N N 0.775 119.488 118.700 0.021 0.000 2.106 339 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 339 N C 1.515 177.009 175.510 -0.026 0.000 1.029 339 N CA 1.559 54.619 53.050 0.017 0.000 0.848 339 N CB -0.557 37.938 38.487 0.013 0.000 1.007 339 N HN 0.372 nan 8.380 nan 0.000 0.423 340 D N 0.416 120.781 120.400 -0.058 0.000 2.092 340 D HA -0.093 4.546 4.640 -0.002 0.000 0.193 340 D C 1.794 178.018 176.300 -0.126 0.000 0.994 340 D CA 1.715 55.671 54.000 -0.073 0.000 0.828 340 D CB -0.086 40.672 40.800 -0.069 0.000 0.963 340 D HN 0.245 nan 8.370 nan 0.000 0.450 341 A N 0.024 122.697 122.820 -0.245 0.000 1.877 341 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 341 A C 2.163 179.557 177.584 -0.317 0.000 1.186 341 A CA 1.896 53.684 52.037 -0.415 0.000 0.620 341 A CB -1.014 17.453 19.000 -0.889 0.000 0.822 341 A HN 0.335 nan 8.150 nan 0.000 0.443 342 N N 0.136 118.724 118.700 -0.187 0.000 2.166 342 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 342 N C 0.959 176.489 175.510 0.033 0.000 1.019 342 N CA 1.664 54.758 53.050 0.073 0.000 0.856 342 N CB -0.224 38.402 38.487 0.233 0.000 0.993 342 N HN 0.410 nan 8.380 nan 0.000 0.426 343 D N -0.350 120.049 120.400 -0.002 0.000 2.277 343 D HA -0.015 4.624 4.640 -0.002 0.000 0.208 343 D C 1.129 177.424 176.300 -0.008 0.000 0.962 343 D CA 0.714 54.716 54.000 0.003 0.000 0.865 343 D CB 0.030 40.831 40.800 0.002 0.000 0.939 343 D HN 0.338 nan 8.370 nan 0.000 0.510 344 K N -0.476 119.904 120.400 -0.032 0.000 2.444 344 K HA 0.187 4.506 4.320 -0.002 0.000 0.193 344 K C 1.022 177.609 176.600 -0.022 0.000 1.024 344 K CA 0.442 56.711 56.287 -0.029 0.000 1.077 344 K CB 0.950 33.423 32.500 -0.045 0.000 0.833 344 K HN 0.153 nan 8.250 nan 0.000 0.517 345 G N 0.607 109.399 108.800 -0.012 0.000 2.255 345 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.196 345 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.196 345 G C 0.235 175.148 174.900 0.022 0.000 0.998 345 G CA -0.181 44.923 45.100 0.007 0.000 0.656 345 G HN 0.392 nan 8.290 nan 0.000 0.490 346 A N 0.312 123.129 122.820 -0.004 0.000 2.448 346 A HA 0.574 4.893 4.320 -0.002 0.000 0.239 346 A C 0.637 178.348 177.584 0.211 0.000 1.080 346 A CA 1.474 53.541 52.037 0.050 0.000 0.779 346 A CB 0.218 19.134 19.000 -0.141 0.000 1.026 346 A HN 0.780 nan 8.150 nan 0.000 0.499 347 T N 2.004 116.703 114.554 0.243 0.000 2.801 347 T HA 0.513 4.862 4.350 -0.002 0.000 0.306 347 T C 0.226 175.026 174.700 0.167 0.000 1.020 347 T CA 0.381 62.591 62.100 0.183 0.000 0.948 347 T CB 0.712 69.633 68.868 0.090 0.000 0.962 347 T HN 0.980 nan 8.240 nan 0.000 0.465 348 A N 3.861 126.699 122.820 0.030 0.000 2.404 348 A HA 0.458 4.777 4.320 -0.002 0.000 0.273 348 A C 0.921 178.381 177.584 -0.208 0.000 1.144 348 A CA -0.366 51.438 52.037 -0.389 0.000 0.806 348 A CB -0.107 18.581 19.000 -0.521 0.000 1.080 348 A HN 0.975 nan 8.150 nan 0.000 0.509 349 L N 2.474 123.575 121.223 -0.204 0.000 2.667 349 L HA 0.177 4.515 4.340 -0.002 0.000 0.232 349 L C 0.520 177.314 176.870 -0.126 0.000 1.138 349 L CA 0.381 55.150 54.840 -0.118 0.000 0.921 349 L CB -0.329 41.688 42.059 -0.071 0.000 1.180 349 L HN 0.872 nan 8.230 nan 0.000 0.487 350 T N -3.589 110.860 114.554 -0.174 0.000 2.894 350 T HA 0.325 4.674 4.350 -0.002 0.000 0.309 350 T C -0.556 174.049 174.700 -0.158 0.000 1.208 350 T CA -0.931 61.080 62.100 -0.148 0.000 1.016 350 T CB 2.046 70.824 68.868 -0.151 0.000 1.192 350 T HN 0.200 nan 8.240 nan 0.000 0.491 351 E N 1.913 122.044 120.200 -0.114 0.000 2.415 351 E HA 0.326 4.675 4.350 -0.002 0.000 0.262 351 E C -0.707 175.838 176.600 -0.092 0.000 1.038 351 E CA -0.671 55.672 56.400 -0.094 0.000 0.921 351 E CB 0.425 30.086 29.700 -0.065 0.000 0.950 351 E HN 0.630 nan 8.360 nan 0.000 0.438 352 I N 2.920 123.446 120.570 -0.073 0.000 2.312 352 I HA 0.225 4.394 4.170 -0.002 0.000 0.291 352 I C 0.209 176.312 176.117 -0.024 0.000 1.031 352 I CA -0.213 61.060 61.300 -0.045 0.000 1.293 352 I CB 0.493 38.482 38.000 -0.018 0.000 1.403 352 I HN 0.551 nan 8.210 nan 0.000 0.484 353 K N 7.113 127.502 120.400 -0.019 0.000 2.543 353 K HA 0.564 4.883 4.320 -0.002 0.000 0.255 353 K C -1.352 175.247 176.600 -0.003 0.000 0.934 353 K CA -0.859 55.421 56.287 -0.012 0.000 0.810 353 K CB 2.362 34.850 32.500 -0.020 0.000 1.315 353 K HN 0.560 nan 8.250 nan 0.000 0.433 354 R N 3.136 123.637 120.500 0.002 0.000 2.533 354 R HA 0.279 4.618 4.340 -0.002 0.000 0.288 354 R C -1.512 174.791 176.300 0.005 0.000 1.039 354 R CA -0.466 55.638 56.100 0.007 0.000 0.909 354 R CB 1.800 32.108 30.300 0.014 0.000 1.195 354 R HN 0.713 nan 8.270 nan 0.000 0.438 355 E N 2.807 123.010 120.200 0.004 0.000 2.255 355 E HA 0.355 4.704 4.350 -0.002 0.000 0.256 355 E C 0.006 176.609 176.600 0.005 0.000 0.887 355 E CA -0.110 56.291 56.400 0.003 0.000 0.782 355 E CB 1.927 31.628 29.700 0.001 0.000 1.214 355 E HN 0.960 nan 8.360 nan 0.000 0.417 356 G N 4.037 112.840 108.800 0.005 0.000 2.536 356 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.280 356 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.280 356 G C 0.369 175.274 174.900 0.008 0.000 1.152 356 G CA 0.134 45.237 45.100 0.005 0.000 0.970 356 G HN 0.551 nan 8.290 nan 0.000 0.549 357 N N 0.419 119.125 118.700 0.009 0.000 2.238 357 N HA 0.281 5.020 4.740 -0.002 0.000 0.222 357 N C 0.063 175.582 175.510 0.015 0.000 1.133 357 N CA 0.040 53.097 53.050 0.012 0.000 0.854 357 N CB 0.632 39.124 38.487 0.009 0.000 1.041 357 N HN 0.477 nan 8.380 nan 0.000 0.510 358 L N 1.708 122.940 121.223 0.013 0.000 2.259 358 L HA 0.470 4.809 4.340 -0.002 0.000 0.288 358 L C -0.580 176.297 176.870 0.012 0.000 1.051 358 L CA -0.185 54.663 54.840 0.013 0.000 0.824 358 L CB 0.211 42.276 42.059 0.011 0.000 1.206 358 L HN -0.040 nan 8.230 nan 0.000 0.429 359 I N 4.808 125.388 120.570 0.016 0.000 2.321 359 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 359 I C -0.026 176.098 176.117 0.012 0.000 0.998 359 I CA -0.584 60.727 61.300 0.018 0.000 1.227 359 I CB 1.166 39.186 38.000 0.032 0.000 1.368 359 I HN 0.570 nan 8.210 nan 0.000 0.466 360 C N 7.913 127.210 119.300 -0.004 0.000 2.676 360 C HA 0.177 4.636 4.460 -0.002 0.000 0.416 360 C C -1.701 173.274 174.990 -0.025 0.000 1.299 360 C CA -0.764 58.238 59.018 -0.026 0.000 2.048 360 C CB -0.434 27.281 27.740 -0.043 0.000 2.713 360 C HN 0.511 nan 8.230 nan 0.000 0.624 361 P HA 0.242 nan 4.420 nan 0.000 0.268 361 P C -0.775 176.478 177.300 -0.078 0.000 1.204 361 P CA 0.511 63.564 63.100 -0.079 0.000 0.768 361 P CB 0.659 32.124 31.700 -0.392 0.000 0.842 362 I N 3.457 124.061 120.570 0.057 0.000 2.619 362 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 362 I C -1.508 174.635 176.117 0.042 0.000 1.100 362 I CA -1.536 59.742 61.300 -0.037 0.000 1.043 362 I CB 2.086 40.004 38.000 -0.135 0.000 1.239 362 I HN 0.118 nan 8.210 nan 0.000 0.420 363 L N 7.768 128.950 121.223 -0.068 0.000 2.287 363 L HA 0.578 4.917 4.340 -0.002 0.000 0.287 363 L C -1.801 174.997 176.870 -0.120 0.000 1.022 363 L CA 0.145 54.987 54.840 0.004 0.000 0.814 363 L CB 1.141 43.211 42.059 0.018 0.000 1.217 363 L HN 0.435 nan 8.230 nan 0.000 0.420 364 F N 3.731 123.698 119.950 0.028 0.000 2.402 364 F HA 0.404 4.930 4.527 -0.002 0.000 0.355 364 F C 0.201 175.997 175.800 -0.006 0.000 1.123 364 F CA -0.537 57.466 58.000 0.004 0.000 1.021 364 F CB 1.298 40.295 39.000 -0.006 0.000 1.160 364 F HN 0.514 nan 8.300 nan 0.000 0.451 365 D N 2.729 123.257 120.400 0.213 0.000 2.332 365 D HA 0.334 4.973 4.640 -0.002 0.000 0.252 365 D C -0.239 176.123 176.300 0.103 0.000 1.050 365 D CA -0.192 53.876 54.000 0.113 0.000 0.970 365 D CB 0.909 41.748 40.800 0.065 0.000 1.141 365 D HN 0.290 nan 8.370 nan 0.000 0.485 366 K N 0.047 120.477 120.400 0.050 0.000 3.125 366 K HA -0.082 4.237 4.320 -0.002 0.000 0.268 366 K C -0.835 175.766 176.600 0.002 0.000 1.078 366 K CA 0.213 56.516 56.287 0.027 0.000 0.775 366 K CB -2.485 30.037 32.500 0.035 0.000 1.253 366 K HN 0.223 nan 8.250 nan 0.000 0.486 367 V N 1.410 121.312 119.914 -0.019 0.000 2.583 367 V HA 0.293 4.412 4.120 -0.002 0.000 0.287 367 V C 1.218 177.266 176.094 -0.077 0.000 1.051 367 V CA 0.081 62.337 62.300 -0.073 0.000 1.010 367 V CB 1.618 33.380 31.823 -0.102 0.000 0.988 367 V HN 0.504 nan 8.190 nan 0.000 0.478 368 T N -0.221 114.287 114.554 -0.076 0.000 2.940 368 T HA 0.282 4.631 4.350 -0.002 0.000 0.288 368 T C 1.093 175.763 174.700 -0.050 0.000 1.033 368 T CA 0.127 62.200 62.100 -0.046 0.000 1.033 368 T CB 1.533 70.396 68.868 -0.008 0.000 1.079 368 T HN 0.791 nan 8.240 nan 0.000 0.496 369 T N -2.108 112.454 114.554 0.013 0.000 3.139 369 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 369 T C 1.065 175.980 174.700 0.357 0.000 1.164 369 T CA 1.374 63.575 62.100 0.168 0.000 1.075 369 T CB -0.767 68.327 68.868 0.376 0.000 0.904 369 T HN 0.845 nan 8.240 nan 0.000 0.540 370 D N -0.132 120.369 120.400 0.169 0.000 2.339 370 D HA 0.115 4.754 4.640 -0.002 0.000 0.217 370 D C 0.517 176.883 176.300 0.109 0.000 1.050 370 D CA -0.125 53.961 54.000 0.143 0.000 0.856 370 D CB -0.145 40.702 40.800 0.078 0.000 0.922 370 D HN 0.408 nan 8.370 nan 0.000 0.518 371 M N 0.136 119.781 119.600 0.075 0.000 2.423 371 M HA 0.401 4.880 4.480 -0.002 0.000 0.335 371 M C 1.085 177.424 176.300 0.065 0.000 1.177 371 M CA -0.742 54.567 55.300 0.014 0.000 1.038 371 M CB 1.955 34.503 32.600 -0.086 0.000 1.641 371 M HN -0.204 nan 8.290 nan 0.000 0.455 372 R N 0.555 121.085 120.500 0.050 0.000 2.105 372 R HA -0.142 4.197 4.340 -0.002 0.000 0.239 372 R C 1.780 178.109 176.300 0.048 0.000 1.135 372 R CA 1.161 57.317 56.100 0.094 0.000 0.967 372 R CB -0.401 29.925 30.300 0.044 0.000 0.861 372 R HN 0.510 nan 8.270 nan 0.000 0.442 373 L N 0.747 121.932 121.223 -0.063 0.000 2.353 373 L HA -0.071 4.268 4.340 -0.002 0.000 0.220 373 L C 2.022 178.811 176.870 -0.135 0.000 1.133 373 L CA 1.431 56.210 54.840 -0.101 0.000 0.798 373 L CB -0.354 41.595 42.059 -0.183 0.000 0.922 373 L HN 0.117 nan 8.230 nan 0.000 0.445 374 A N -2.129 120.553 122.820 -0.229 0.000 2.067 374 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 374 A C 1.583 178.741 177.584 -0.709 0.000 1.156 374 A CA 1.383 53.100 52.037 -0.533 0.000 0.683 374 A CB -0.617 17.940 19.000 -0.738 0.000 0.808 374 A HN 0.662 nan 8.150 nan 0.000 0.455 375 W N -0.721 120.612 121.300 0.055 0.000 3.520 375 W HA 0.271 4.930 4.660 -0.002 0.000 0.223 375 W C 0.314 176.938 176.519 0.175 0.000 1.110 375 W CA -0.398 57.010 57.345 0.105 0.000 1.552 375 W CB 0.273 29.780 29.460 0.079 0.000 0.775 375 W HN 0.020 nan 8.180 nan 0.000 0.794 376 E N 2.356 122.763 120.200 0.346 0.000 2.360 376 E HA 0.045 4.394 4.350 -0.002 0.000 0.269 376 E C -0.230 176.520 176.600 0.250 0.000 1.022 376 E CA -0.118 56.477 56.400 0.326 0.000 0.887 376 E CB 0.915 30.786 29.700 0.284 0.000 0.990 376 E HN 0.012 nan 8.360 nan 0.000 0.426 377 E N 4.715 125.072 120.200 0.261 0.000 2.166 377 E HA 0.033 4.382 4.350 -0.002 0.000 0.279 377 E C -1.883 174.905 176.600 0.313 0.000 1.095 377 E CA -1.647 54.852 56.400 0.165 0.000 0.888 377 E CB 0.699 30.398 29.700 -0.002 0.000 1.041 377 E HN 0.237 nan 8.360 nan 0.000 0.414 378 P HA 0.047 nan 4.420 nan 0.000 0.216 378 P C -0.323 177.247 177.300 0.449 0.000 1.156 378 P CA 0.145 63.414 63.100 0.282 0.000 0.855 378 P CB 0.175 31.934 31.700 0.098 0.000 0.786 379 F N -1.032 118.985 119.950 0.111 0.000 3.006 379 F HA -0.047 4.479 4.527 -0.002 0.000 0.318 379 F C 0.478 176.323 175.800 0.076 0.000 0.936 379 F CA 0.904 58.962 58.000 0.097 0.000 1.151 379 F CB -1.482 37.610 39.000 0.153 0.000 1.212 379 F HN 0.102 nan 8.300 nan 0.000 0.687 380 G N -0.183 108.661 108.800 0.073 0.000 2.660 380 G HA2 0.644 4.603 3.960 -0.002 0.000 0.290 380 G HA3 0.644 4.603 3.960 -0.002 0.000 0.290 380 G C -3.070 171.844 174.900 0.023 0.000 1.432 380 G CA -0.892 44.235 45.100 0.045 0.000 0.807 380 G HN -0.133 nan 8.290 nan 0.000 0.485 381 P HA 0.253 nan 4.420 nan 0.000 0.230 381 P C -0.552 176.901 177.300 0.256 0.000 1.791 381 P CA 0.045 63.269 63.100 0.208 0.000 1.020 381 P CB 0.562 32.415 31.700 0.255 0.000 1.977 382 V N 4.250 124.235 119.914 0.118 0.000 2.569 382 V HA 0.465 4.584 4.120 -0.002 0.000 0.301 382 V C -1.386 174.737 176.094 0.050 0.000 1.044 382 V CA -1.117 61.271 62.300 0.147 0.000 0.874 382 V CB 2.198 34.116 31.823 0.158 0.000 1.002 382 V HN 0.090 nan 8.190 nan 0.000 0.424 383 L N 10.296 131.574 121.223 0.090 0.000 2.325 383 L HA 0.836 5.175 4.340 -0.002 0.000 0.281 383 L C -2.603 174.325 176.870 0.096 0.000 1.004 383 L CA -1.597 53.248 54.840 0.008 0.000 0.823 383 L CB 2.457 44.467 42.059 -0.082 0.000 1.236 383 L HN 0.509 nan 8.230 nan 0.000 0.415 384 P HA 0.337 nan 4.420 nan 0.000 0.294 384 P C -1.248 176.055 177.300 0.005 0.000 1.294 384 P CA -0.431 62.695 63.100 0.043 0.000 0.827 384 P CB 1.767 33.443 31.700 -0.040 0.000 0.992 385 I N 4.911 125.496 120.570 0.025 0.000 2.339 385 I HA 0.405 4.574 4.170 -0.002 0.000 0.290 385 I C 0.562 176.668 176.117 -0.019 0.000 0.994 385 I CA -0.813 60.489 61.300 0.003 0.000 1.191 385 I CB 0.948 38.961 38.000 0.022 0.000 1.343 385 I HN 0.269 nan 8.210 nan 0.000 0.458 386 I N 6.384 126.929 120.570 -0.041 0.000 2.382 386 I HA 0.376 4.545 4.170 -0.002 0.000 0.286 386 I C 0.243 176.343 176.117 -0.029 0.000 1.002 386 I CA -0.702 60.566 61.300 -0.053 0.000 1.135 386 I CB 1.320 39.259 38.000 -0.103 0.000 1.288 386 I HN 0.420 nan 8.210 nan 0.000 0.448 387 R N 5.001 125.491 120.500 -0.016 0.000 2.357 387 R HA 0.591 4.930 4.340 -0.002 0.000 0.296 387 R C -0.433 175.866 176.300 -0.000 0.000 1.052 387 R CA -0.472 55.626 56.100 -0.004 0.000 0.988 387 R CB 1.539 31.840 30.300 0.002 0.000 1.025 387 R HN 0.538 nan 8.270 nan 0.000 0.469 388 V N -1.400 118.518 119.914 0.006 0.000 3.126 388 V HA 0.561 4.680 4.120 -0.002 0.000 0.314 388 V C 0.599 176.702 176.094 0.015 0.000 1.138 388 V CA -0.582 61.725 62.300 0.012 0.000 1.034 388 V CB 2.029 33.861 31.823 0.014 0.000 1.075 388 V HN 0.935 nan 8.190 nan 0.000 0.442 389 T N -2.188 112.376 114.554 0.017 0.000 3.040 389 T HA 0.435 4.784 4.350 -0.002 0.000 0.266 389 T C 0.507 175.219 174.700 0.020 0.000 1.005 389 T CA 0.517 62.628 62.100 0.018 0.000 0.906 389 T CB -0.393 68.485 68.868 0.017 0.000 1.082 389 T HN 1.709 nan 8.240 nan 0.000 0.531 390 S N -0.561 115.151 115.700 0.021 0.000 2.547 390 S HA 0.516 4.985 4.470 -0.002 0.000 0.270 390 S C 0.552 175.166 174.600 0.023 0.000 1.150 390 S CA -0.476 57.737 58.200 0.022 0.000 0.850 390 S CB 1.459 64.672 63.200 0.021 0.000 1.118 390 S HN -0.106 nan 8.310 nan 0.000 0.461 391 V N 1.529 121.457 119.914 0.024 0.000 2.515 391 V HA -0.105 4.014 4.120 -0.002 0.000 0.250 391 V C 2.699 178.806 176.094 0.022 0.000 1.058 391 V CA 2.270 64.583 62.300 0.023 0.000 1.064 391 V CB -1.011 30.825 31.823 0.022 0.000 0.675 391 V HN 1.033 nan 8.190 nan 0.000 0.461 392 E N 0.371 120.585 120.200 0.023 0.000 2.110 392 E HA -0.288 4.061 4.350 -0.002 0.000 0.193 392 E C 2.261 178.878 176.600 0.028 0.000 0.988 392 E CA 1.562 57.976 56.400 0.023 0.000 0.804 392 E CB -0.026 29.687 29.700 0.022 0.000 0.745 392 E HN 0.754 nan 8.360 nan 0.000 0.458 393 E N -0.108 120.110 120.200 0.029 0.000 2.072 393 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 393 E C 1.940 178.563 176.600 0.038 0.000 0.985 393 E CA 0.895 57.316 56.400 0.035 0.000 0.801 393 E CB -0.120 29.598 29.700 0.031 0.000 0.750 393 E HN 0.312 nan 8.360 nan 0.000 0.452 394 A N 1.181 124.019 122.820 0.031 0.000 1.933 394 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 394 A C 2.140 179.745 177.584 0.035 0.000 1.175 394 A CA 1.268 53.322 52.037 0.029 0.000 0.628 394 A CB -0.577 18.438 19.000 0.024 0.000 0.814 394 A HN 0.342 nan 8.150 nan 0.000 0.444 395 I N -0.657 119.932 120.570 0.033 0.000 2.315 395 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 395 I C 2.460 178.607 176.117 0.049 0.000 1.117 395 I CA 1.485 62.805 61.300 0.033 0.000 1.404 395 I CB -0.482 37.531 38.000 0.022 0.000 1.071 395 I HN 0.431 nan 8.210 nan 0.000 0.419 396 E N 1.128 121.360 120.200 0.054 0.000 2.047 396 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 396 E C 2.302 178.971 176.600 0.115 0.000 0.987 396 E CA 1.253 57.694 56.400 0.069 0.000 0.799 396 E CB -0.057 29.679 29.700 0.060 0.000 0.752 396 E HN 0.459 nan 8.360 nan 0.000 0.449 397 I N 0.661 121.308 120.570 0.128 0.000 2.226 397 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 397 I C 2.640 178.890 176.117 0.223 0.000 1.100 397 I CA 0.707 62.128 61.300 0.203 0.000 1.374 397 I CB -0.297 37.759 38.000 0.094 0.000 1.057 397 I HN 0.074 nan 8.210 nan 0.000 0.413 398 S N 1.193 116.970 115.700 0.127 0.000 2.348 398 S HA -0.167 4.302 4.470 -0.002 0.000 0.221 398 S C 1.792 176.482 174.600 0.150 0.000 1.033 398 S CA 1.692 59.962 58.200 0.118 0.000 1.010 398 S CB -0.245 62.994 63.200 0.065 0.000 0.891 398 S HN 0.408 nan 8.310 nan 0.000 0.442 399 N N 1.026 119.792 118.700 0.111 0.000 2.520 399 N HA -0.020 4.719 4.740 -0.002 0.000 0.185 399 N C 1.434 177.000 175.510 0.093 0.000 1.068 399 N CA 0.584 53.686 53.050 0.086 0.000 0.911 399 N CB -0.308 38.209 38.487 0.050 0.000 0.961 399 N HN 0.348 nan 8.380 nan 0.000 0.446 400 K N 0.895 121.385 120.400 0.149 0.000 2.283 400 K HA 0.066 4.385 4.320 -0.002 0.000 0.202 400 K C 0.629 177.251 176.600 0.036 0.000 1.048 400 K CA 0.127 56.465 56.287 0.085 0.000 0.948 400 K CB -0.190 32.406 32.500 0.159 0.000 0.742 400 K HN -0.017 nan 8.250 nan 0.000 0.458 401 S N 0.642 116.493 115.700 0.252 0.000 2.579 401 S HA -0.025 4.444 4.470 -0.002 0.000 0.275 401 S C 1.054 175.685 174.600 0.051 0.000 1.345 401 S CA -0.154 58.201 58.200 0.259 0.000 1.031 401 S CB 0.602 64.050 63.200 0.413 0.000 0.892 401 S HN 0.468 nan 8.310 nan 0.000 0.529 402 E N 2.121 122.271 120.200 -0.082 0.000 2.371 402 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 402 E C -0.571 175.893 176.600 -0.227 0.000 1.012 402 E CA 0.505 56.768 56.400 -0.229 0.000 0.860 402 E CB -0.094 29.369 29.700 -0.395 0.000 0.811 402 E HN 0.694 nan 8.360 nan 0.000 0.502 403 Y N 0.237 120.580 120.300 0.071 0.000 2.354 403 Y HA 0.537 5.086 4.550 -0.002 0.000 0.322 403 Y C 1.039 176.966 175.900 0.046 0.000 1.253 403 Y CA -0.156 57.980 58.100 0.061 0.000 1.272 403 Y CB 1.977 40.488 38.460 0.085 0.000 1.255 403 Y HN 0.013 nan 8.280 nan 0.000 0.500 404 G N 1.535 110.455 108.800 0.201 0.000 4.775 404 G HA2 0.239 4.198 3.960 -0.002 0.000 0.222 404 G HA3 0.239 4.198 3.960 -0.002 0.000 0.222 404 G C -0.271 174.653 174.900 0.040 0.000 0.974 404 G CA -0.206 44.951 45.100 0.096 0.000 0.614 404 G HN 0.554 nan 8.290 nan 0.000 0.427 405 L N -0.140 121.109 121.223 0.045 0.000 2.056 405 L HA 0.491 4.830 4.340 -0.002 0.000 0.202 405 L C 1.115 177.973 176.870 -0.020 0.000 1.086 405 L CA 1.852 56.679 54.840 -0.022 0.000 0.758 405 L CB -0.215 41.849 42.059 0.008 0.000 0.912 405 L HN 0.407 nan 8.230 nan 0.000 0.446 406 Q N -2.140 117.681 119.800 0.035 0.000 2.626 406 Q HA 0.715 5.054 4.340 -0.002 0.000 0.300 406 Q C -1.635 174.396 176.000 0.050 0.000 0.988 406 Q CA -0.594 55.241 55.803 0.055 0.000 0.761 406 Q CB 2.265 31.088 28.738 0.142 0.000 1.494 406 Q HN 0.270 nan 8.270 nan 0.000 0.439 407 A N 0.442 123.289 122.820 0.044 0.000 2.594 407 A HA 0.783 5.102 4.320 -0.002 0.000 0.295 407 A C -1.401 176.182 177.584 -0.002 0.000 1.071 407 A CA -0.512 51.535 52.037 0.018 0.000 0.685 407 A CB 2.108 21.100 19.000 -0.013 0.000 1.285 407 A HN 0.430 nan 8.150 nan 0.000 0.405 408 S N 0.079 115.761 115.700 -0.029 0.000 2.536 408 S HA 0.787 5.255 4.470 -0.002 0.000 0.298 408 S C -0.799 173.668 174.600 -0.222 0.000 1.083 408 S CA -0.341 57.764 58.200 -0.158 0.000 0.995 408 S CB 0.995 64.126 63.200 -0.115 0.000 1.058 408 S HN 0.518 nan 8.310 nan 0.000 0.488 409 I N 2.589 122.905 120.570 -0.424 0.000 2.468 409 I HA 0.376 4.545 4.170 -0.002 0.000 0.285 409 I C -1.578 174.264 176.117 -0.458 0.000 1.039 409 I CA -0.414 60.707 61.300 -0.298 0.000 1.074 409 I CB 1.349 39.205 38.000 -0.239 0.000 1.228 409 I HN 0.488 nan 8.210 nan 0.000 0.436 410 F N 4.419 124.352 119.950 -0.028 0.000 2.361 410 F HA 0.624 5.150 4.527 -0.002 0.000 0.364 410 F C 0.522 176.327 175.800 0.009 0.000 1.117 410 F CA -0.346 57.652 58.000 -0.003 0.000 1.071 410 F CB 1.714 40.721 39.000 0.010 0.000 1.188 410 F HN 0.365 nan 8.300 nan 0.000 0.464 411 T N 1.490 116.125 114.554 0.136 0.000 2.733 411 T HA 0.242 4.591 4.350 -0.002 0.000 0.312 411 T C -0.222 174.596 174.700 0.196 0.000 1.590 411 T CA -0.697 61.481 62.100 0.130 0.000 1.005 411 T CB 1.216 70.125 68.868 0.068 0.000 1.528 411 T HN 0.411 nan 8.240 nan 0.000 0.496 412 N N 1.360 120.180 118.700 0.200 0.000 2.205 412 N HA 0.170 4.909 4.740 -0.002 0.000 0.201 412 N C -0.751 174.928 175.510 0.281 0.000 1.128 412 N CA -0.017 53.181 53.050 0.247 0.000 0.867 412 N CB 0.495 39.070 38.487 0.147 0.000 0.996 412 N HN 0.547 nan 8.380 nan 0.000 0.503 413 D N 0.033 120.588 120.400 0.257 0.000 2.467 413 D HA 0.134 4.773 4.640 -0.002 0.000 0.220 413 D C 0.494 176.986 176.300 0.320 0.000 1.103 413 D CA -0.540 53.602 54.000 0.236 0.000 0.886 413 D CB 0.177 41.057 40.800 0.135 0.000 1.025 413 D HN -0.175 nan 8.370 nan 0.000 0.514 414 F N 3.170 123.167 119.950 0.079 0.000 2.163 414 F HA 0.073 4.599 4.527 -0.002 0.000 0.297 414 F C -0.620 175.294 175.800 0.190 0.000 1.094 414 F CA 0.069 58.152 58.000 0.138 0.000 1.290 414 F CB -1.480 37.609 39.000 0.149 0.000 1.017 414 F HN 0.399 nan 8.300 nan 0.000 0.483 415 P HA -0.184 nan 4.420 nan 0.000 0.216 415 P C 1.739 179.138 177.300 0.165 0.000 1.150 415 P CA 1.656 64.860 63.100 0.174 0.000 0.837 415 P CB -0.116 31.641 31.700 0.095 0.000 0.786 416 R N -0.175 120.405 120.500 0.133 0.000 2.075 416 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 416 R C 2.053 178.390 176.300 0.061 0.000 1.126 416 R CA 1.498 57.650 56.100 0.087 0.000 0.963 416 R CB -0.782 29.561 30.300 0.070 0.000 0.858 416 R HN 0.053 nan 8.270 nan 0.000 0.435 417 A N 0.183 123.024 122.820 0.035 0.000 1.933 417 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 417 A C 1.909 179.430 177.584 -0.105 0.000 1.175 417 A CA 1.091 53.071 52.037 -0.094 0.000 0.628 417 A CB -0.646 18.189 19.000 -0.274 0.000 0.814 417 A HN 0.392 nan 8.150 nan 0.000 0.444 418 F N 0.274 120.169 119.950 -0.093 0.000 2.186 418 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 418 F C 2.541 178.311 175.800 -0.049 0.000 1.090 418 F CA 1.209 59.167 58.000 -0.071 0.000 1.307 418 F CB -0.451 38.531 39.000 -0.031 0.000 1.019 418 F HN 0.293 nan 8.300 nan 0.000 0.489 419 G N 0.083 108.968 108.800 0.143 0.000 2.402 419 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 419 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 419 G C 1.761 176.675 174.900 0.023 0.000 1.162 419 G CA 0.925 46.071 45.100 0.077 0.000 0.777 419 G HN 0.340 nan 8.290 nan 0.000 0.539 420 I N 1.475 122.043 120.570 -0.003 0.000 2.226 420 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 420 I C 3.299 179.383 176.117 -0.055 0.000 1.100 420 I CA 0.955 62.239 61.300 -0.027 0.000 1.374 420 I CB -0.249 37.727 38.000 -0.040 0.000 1.057 420 I HN 0.235 nan 8.210 nan 0.000 0.413 421 A N 0.529 123.286 122.820 -0.105 0.000 1.978 421 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 421 A C 2.170 179.696 177.584 -0.097 0.000 1.170 421 A CA 1.789 53.734 52.037 -0.152 0.000 0.636 421 A CB -0.609 18.211 19.000 -0.301 0.000 0.810 421 A HN 0.498 nan 8.150 nan 0.000 0.448 422 E N -0.587 119.585 120.200 -0.048 0.000 2.204 422 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 422 E C 2.068 178.658 176.600 -0.017 0.000 0.989 422 E CA 1.130 57.520 56.400 -0.018 0.000 0.824 422 E CB -0.128 29.584 29.700 0.019 0.000 0.756 422 E HN 0.772 nan 8.360 nan 0.000 0.477 423 Q N 0.121 119.911 119.800 -0.017 0.000 2.302 423 Q HA 0.088 4.427 4.340 -0.002 0.000 0.202 423 Q C 0.447 176.440 176.000 -0.012 0.000 0.936 423 Q CA 0.142 55.940 55.803 -0.009 0.000 0.886 423 Q CB 0.308 29.045 28.738 -0.002 0.000 0.986 423 Q HN 0.224 nan 8.270 nan 0.000 0.487 424 L N 2.231 123.439 121.223 -0.025 0.000 2.410 424 L HA 0.056 4.395 4.340 -0.002 0.000 0.273 424 L C 0.079 176.938 176.870 -0.019 0.000 1.144 424 L CA 0.104 54.932 54.840 -0.020 0.000 0.863 424 L CB 0.492 42.530 42.059 -0.036 0.000 1.140 424 L HN 0.063 nan 8.230 nan 0.000 0.463 425 E N 3.633 123.832 120.200 -0.003 0.000 1.972 425 E HA 0.193 4.542 4.350 -0.002 0.000 0.292 425 E C -0.490 176.108 176.600 -0.002 0.000 1.193 425 E CA -0.229 56.169 56.400 -0.003 0.000 1.228 425 E CB 0.247 29.951 29.700 0.007 0.000 1.167 425 E HN 0.440 nan 8.360 nan 0.000 0.479 426 V N -2.739 117.161 119.914 -0.023 0.000 3.167 426 V HA 0.703 4.822 4.120 -0.002 0.000 0.310 426 V C 0.940 176.997 176.094 -0.062 0.000 1.207 426 V CA -0.585 61.697 62.300 -0.030 0.000 1.059 426 V CB 1.326 33.135 31.823 -0.024 0.000 1.079 426 V HN 0.256 nan 8.190 nan 0.000 0.446 427 G N 0.038 108.788 108.800 -0.083 0.000 2.408 427 G HA2 0.315 4.274 3.960 -0.002 0.000 0.213 427 G HA3 0.315 4.274 3.960 -0.002 0.000 0.213 427 G C 0.498 175.326 174.900 -0.119 0.000 1.177 427 G CA 0.997 46.028 45.100 -0.116 0.000 0.802 427 G HN 0.845 nan 8.290 nan 0.000 0.533 428 T N -0.001 114.492 114.554 -0.102 0.000 2.861 428 T HA 0.568 4.917 4.350 -0.002 0.000 0.287 428 T C -1.149 173.463 174.700 -0.147 0.000 1.003 428 T CA -0.362 61.656 62.100 -0.136 0.000 0.977 428 T CB 2.767 71.582 68.868 -0.087 0.000 0.996 428 T HN -0.055 nan 8.240 nan 0.000 0.448 429 V N 3.255 123.017 119.914 -0.254 0.000 2.444 429 V HA 0.371 4.490 4.120 -0.002 0.000 0.294 429 V C -0.860 175.017 176.094 -0.361 0.000 1.022 429 V CA -0.874 61.279 62.300 -0.245 0.000 0.850 429 V CB 1.241 32.906 31.823 -0.264 0.000 0.992 429 V HN 0.886 nan 8.190 nan 0.000 0.426 430 H N 4.324 123.277 119.070 -0.196 0.000 2.519 430 H HA 0.561 5.116 4.556 -0.002 0.000 0.316 430 H C -0.226 174.899 175.328 -0.338 0.000 1.065 430 H CA -0.277 55.644 56.048 -0.211 0.000 1.264 430 H CB 1.258 30.934 29.762 -0.142 0.000 1.413 430 H HN 0.532 nan 8.280 nan 0.000 0.465 431 I N 3.679 124.095 120.570 -0.258 0.000 2.312 431 I HA 0.043 4.212 4.170 -0.002 0.000 0.291 431 I C 0.044 175.983 176.117 -0.296 0.000 1.031 431 I CA -0.444 60.612 61.300 -0.406 0.000 1.293 431 I CB 0.581 38.207 38.000 -0.624 0.000 1.403 431 I HN 0.781 nan 8.210 nan 0.000 0.484 432 N N 3.845 122.263 118.700 -0.471 0.000 2.735 432 N HA -0.250 4.489 4.740 -0.002 0.000 0.248 432 N C -0.744 174.720 175.510 -0.076 0.000 1.083 432 N CA 0.779 53.675 53.050 -0.257 0.000 0.703 432 N CB -1.091 37.455 38.487 0.098 0.000 1.005 432 N HN 0.833 nan 8.380 nan 0.000 0.550 433 N N -0.397 118.139 118.700 -0.275 0.000 2.745 433 N HA 0.214 4.953 4.740 -0.002 0.000 0.256 433 N C -1.185 174.301 175.510 -0.040 0.000 1.268 433 N CA -0.890 52.162 53.050 0.005 0.000 0.887 433 N CB 1.144 39.648 38.487 0.027 0.000 1.575 433 N HN 0.182 nan 8.380 nan 0.000 0.496 434 K N -0.096 120.332 120.400 0.048 0.000 2.219 434 K HA 0.342 4.661 4.320 -0.002 0.000 0.258 434 K C -0.172 176.265 176.600 -0.271 0.000 1.008 434 K CA -0.475 55.815 56.287 0.005 0.000 0.928 434 K CB 0.247 32.765 32.500 0.030 0.000 0.983 434 K HN 0.546 nan 8.250 nan 0.000 0.484 435 T N -0.230 114.217 114.554 -0.177 0.000 2.856 435 T HA 0.171 4.520 4.350 -0.002 0.000 0.306 435 T C -0.224 174.341 174.700 -0.225 0.000 1.062 435 T CA -0.467 61.505 62.100 -0.213 0.000 1.083 435 T CB 0.464 69.349 68.868 0.028 0.000 0.984 435 T HN 0.842 nan 8.240 nan 0.000 0.542 436 Q N -0.140 119.578 119.800 -0.137 0.000 2.903 436 Q HA 0.280 4.619 4.340 -0.002 0.000 0.277 436 Q C -0.122 175.891 176.000 0.022 0.000 0.933 436 Q CA -1.194 54.562 55.803 -0.078 0.000 0.822 436 Q CB 0.745 29.390 28.738 -0.154 0.000 1.693 436 Q HN 0.532 nan 8.270 nan 0.000 0.447 437 R N 0.663 121.065 120.500 -0.163 0.000 2.280 437 R HA 0.069 4.408 4.340 -0.002 0.000 0.207 437 R C 0.683 176.886 176.300 -0.162 0.000 1.043 437 R CA 0.670 56.556 56.100 -0.357 0.000 1.006 437 R CB -0.301 29.548 30.300 -0.752 0.000 0.885 437 R HN 0.820 nan 8.270 nan 0.000 0.467 438 G N 2.744 111.480 108.800 -0.108 0.000 2.938 438 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.324 438 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.324 438 G C -0.038 174.737 174.900 -0.208 0.000 0.220 438 G CA 1.044 46.084 45.100 -0.100 0.000 1.222 438 G HN 0.361 nan 8.290 nan 0.000 0.274 439 T N 1.075 115.417 114.554 -0.352 0.000 1.377 439 T HA -0.176 4.173 4.350 -0.002 0.000 0.677 439 T C 0.439 174.858 174.700 -0.468 0.000 0.963 439 T CA 0.390 62.138 62.100 -0.586 0.000 3.590 439 T CB -0.582 67.544 68.868 -1.238 0.000 2.055 439 T HN 0.741 nan 8.240 nan 0.000 0.401 440 D N 1.759 121.938 120.400 -0.367 0.000 2.392 440 D HA -0.086 4.553 4.640 -0.002 0.000 0.228 440 D C 1.891 178.073 176.300 -0.197 0.000 1.003 440 D CA 0.939 54.784 54.000 -0.259 0.000 0.917 440 D CB 0.007 40.657 40.800 -0.251 0.000 0.890 440 D HN 0.829 nan 8.370 nan 0.000 0.532 441 N N 0.214 118.748 118.700 -0.276 0.000 2.415 441 N HA -0.120 4.619 4.740 -0.002 0.000 0.176 441 N C 0.618 176.321 175.510 0.320 0.000 1.042 441 N CA 0.044 53.059 53.050 -0.058 0.000 0.902 441 N CB -0.321 38.085 38.487 -0.135 0.000 0.986 441 N HN -0.072 nan 8.380 nan 0.000 0.447 442 F N 3.050 123.050 119.950 0.084 0.000 2.450 442 F HA 0.370 4.896 4.527 -0.002 0.000 0.339 442 F C -1.607 174.263 175.800 0.117 0.000 1.146 442 F CA -3.073 54.995 58.000 0.114 0.000 1.267 442 F CB -0.372 38.656 39.000 0.046 0.000 1.178 442 F HN -0.071 nan 8.300 nan 0.000 0.585 443 P HA 0.112 nan 4.420 nan 0.000 0.271 443 P C -1.050 176.271 177.300 0.035 0.000 1.218 443 P CA 0.047 62.971 63.100 -0.293 0.000 0.780 443 P CB 0.753 32.028 31.700 -0.708 0.000 0.901 444 F N 5.069 124.945 119.950 -0.124 0.000 2.579 444 F HA 0.559 5.085 4.527 -0.002 0.000 0.325 444 F C -0.962 174.810 175.800 -0.046 0.000 1.162 444 F CA -0.775 57.198 58.000 -0.045 0.000 0.946 444 F CB 0.861 39.861 39.000 -0.001 0.000 1.211 444 F HN 0.270 nan 8.300 nan 0.000 0.447 445 L N 3.181 124.072 121.223 -0.552 0.000 2.630 445 L HA 1.123 5.462 4.340 -0.002 0.000 0.258 445 L C -1.128 175.489 176.870 -0.422 0.000 1.072 445 L CA -1.083 53.496 54.840 -0.435 0.000 0.885 445 L CB 1.921 43.849 42.059 -0.219 0.000 1.502 445 L HN 0.712 nan 8.230 nan 0.000 0.406 446 G N -0.551 108.095 108.800 -0.256 0.000 2.659 446 G HA2 0.788 4.747 3.960 -0.002 0.000 0.296 446 G HA3 0.788 4.747 3.960 -0.002 0.000 0.296 446 G C -1.389 173.465 174.900 -0.076 0.000 1.369 446 G CA -0.272 44.734 45.100 -0.158 0.000 0.937 446 G HN 0.998 nan 8.290 nan 0.000 0.485 447 A N 0.662 123.459 122.820 -0.039 0.000 2.248 447 A HA 0.877 5.196 4.320 -0.002 0.000 0.316 447 A C 1.009 178.594 177.584 0.003 0.000 1.101 447 A CA 0.302 52.327 52.037 -0.020 0.000 0.875 447 A CB 0.387 19.378 19.000 -0.016 0.000 1.207 447 A HN 1.064 nan 8.150 nan 0.000 0.504 448 K N -1.069 119.327 120.400 -0.006 0.000 1.888 448 K HA -0.221 4.098 4.320 -0.002 0.000 0.114 448 K C 0.749 177.344 176.600 -0.008 0.000 1.252 448 K CA 2.108 58.386 56.287 -0.014 0.000 0.446 448 K CB -0.719 31.768 32.500 -0.021 0.000 0.566 448 K HN 0.555 nan 8.250 nan 0.000 0.937 449 K N 1.034 121.421 120.400 -0.022 0.000 2.525 449 K HA 0.117 4.436 4.320 -0.002 0.000 0.192 449 K C 1.430 178.090 176.600 0.101 0.000 1.029 449 K CA 0.766 57.048 56.287 -0.008 0.000 1.029 449 K CB 0.197 32.623 32.500 -0.124 0.000 0.814 449 K HN 0.288 nan 8.250 nan 0.000 0.503 450 S N 0.214 115.991 115.700 0.128 0.000 2.562 450 S HA 0.139 4.608 4.470 -0.002 0.000 0.221 450 S C 0.858 175.500 174.600 0.070 0.000 0.975 450 S CA 0.477 58.768 58.200 0.152 0.000 0.918 450 S CB 0.317 63.588 63.200 0.120 0.000 0.772 450 S HN 0.572 nan 8.310 nan 0.000 0.531 451 G N -0.140 108.689 108.800 0.048 0.000 2.343 451 G HA2 0.503 4.462 3.960 -0.002 0.000 0.289 451 G HA3 0.503 4.462 3.960 -0.002 0.000 0.289 451 G C -2.094 172.816 174.900 0.016 0.000 1.295 451 G CA -0.247 44.873 45.100 0.035 0.000 0.869 451 G HN 0.501 nan 8.290 nan 0.000 0.522 452 A N -1.013 121.820 122.820 0.022 0.000 2.465 452 A HA 1.143 5.462 4.320 -0.002 0.000 0.292 452 A C 0.395 177.997 177.584 0.031 0.000 1.041 452 A CA 0.859 52.904 52.037 0.014 0.000 0.718 452 A CB 1.219 20.223 19.000 0.007 0.000 1.266 452 A HN 2.916 nan 8.150 nan 0.000 0.403 453 G N 0.375 109.192 108.800 0.028 0.000 2.675 453 G HA2 0.164 4.123 3.960 -0.002 0.000 0.686 453 G HA3 0.164 4.123 3.960 -0.002 0.000 0.686 453 G C -0.801 174.126 174.900 0.045 0.000 1.215 453 G CA -0.429 44.711 45.100 0.066 0.000 0.777 453 G HN 1.290 nan 8.290 nan 0.000 0.638 454 I N 1.916 122.529 120.570 0.071 0.000 2.330 454 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 454 I C 0.887 177.079 176.117 0.126 0.000 1.001 454 I CA -0.570 60.746 61.300 0.027 0.000 1.193 454 I CB 1.438 39.424 38.000 -0.023 0.000 1.345 454 I HN 0.613 nan 8.210 nan 0.000 0.461 455 Q N 3.498 123.372 119.800 0.124 0.000 2.173 455 Q HA 0.753 5.092 4.340 -0.002 0.000 0.186 455 Q C 0.061 176.234 176.000 0.289 0.000 1.018 455 Q CA -0.581 55.365 55.803 0.238 0.000 1.064 455 Q CB 1.561 30.485 28.738 0.311 0.000 1.130 455 Q HN 0.863 nan 8.270 nan 0.000 0.553 456 G N -1.414 107.570 108.800 0.307 0.000 2.674 456 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 456 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 456 G C 0.218 175.309 174.900 0.319 0.000 1.195 456 G CA -0.503 44.801 45.100 0.340 0.000 0.776 456 G HN 0.386 nan 8.290 nan 0.000 0.654 457 V N 2.525 122.559 119.914 0.200 0.000 2.218 457 V HA -0.325 3.794 4.120 -0.002 0.000 0.251 457 V C 3.086 179.252 176.094 0.119 0.000 1.057 457 V CA 3.192 65.590 62.300 0.163 0.000 1.022 457 V CB -0.684 31.272 31.823 0.222 0.000 0.645 457 V HN 1.018 nan 8.190 nan 0.000 0.451 458 K N -0.771 119.652 120.400 0.038 0.000 2.044 458 K HA -0.245 4.074 4.320 -0.002 0.000 0.210 458 K C 2.163 178.622 176.600 -0.234 0.000 1.049 458 K CA 2.436 58.616 56.287 -0.178 0.000 0.927 458 K CB -0.415 31.854 32.500 -0.384 0.000 0.713 458 K HN 0.598 nan 8.250 nan 0.000 0.443 459 Y N 0.740 121.092 120.300 0.088 0.000 2.352 459 Y HA -0.053 4.496 4.550 -0.001 0.000 0.292 459 Y C 2.625 178.570 175.900 0.075 0.000 1.136 459 Y CA 0.979 59.127 58.100 0.080 0.000 1.227 459 Y CB -0.224 38.291 38.460 0.091 0.000 0.991 459 Y HN 0.067 nan 8.280 nan 0.000 0.545 460 S N 0.148 115.971 115.700 0.205 0.000 2.383 460 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 460 S C 1.976 176.600 174.600 0.039 0.000 1.026 460 S CA 1.111 59.388 58.200 0.128 0.000 0.981 460 S CB -0.388 62.883 63.200 0.118 0.000 0.818 460 S HN 0.384 nan 8.310 nan 0.000 0.472 461 I N 1.501 122.088 120.570 0.029 0.000 2.252 461 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 461 I C 2.402 178.515 176.117 -0.006 0.000 1.102 461 I CA 1.179 62.478 61.300 -0.002 0.000 1.385 461 I CB -0.401 37.595 38.000 -0.005 0.000 1.064 461 I HN 0.299 nan 8.210 nan 0.000 0.414 462 E N 1.155 121.361 120.200 0.009 0.000 2.110 462 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 462 E C 2.359 178.991 176.600 0.054 0.000 0.988 462 E CA 1.250 57.666 56.400 0.026 0.000 0.804 462 E CB -0.182 29.540 29.700 0.036 0.000 0.745 462 E HN 0.508 nan 8.360 nan 0.000 0.458 463 A N 1.128 123.995 122.820 0.078 0.000 1.902 463 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 463 A C 1.944 179.542 177.584 0.022 0.000 1.181 463 A CA 1.148 53.264 52.037 0.132 0.000 0.623 463 A CB -0.289 18.839 19.000 0.213 0.000 0.818 463 A HN 0.137 nan 8.150 nan 0.000 0.443 464 M N 1.036 120.509 119.600 -0.212 0.000 2.631 464 M HA 0.096 4.575 4.480 -0.002 0.000 0.241 464 M C -0.132 176.076 176.300 -0.154 0.000 1.255 464 M CA 0.324 55.359 55.300 -0.440 0.000 0.983 464 M CB -0.327 31.915 32.600 -0.598 0.000 1.580 464 M HN 0.523 nan 8.290 nan 0.000 0.464 465 T N -4.345 110.187 114.554 -0.036 0.000 2.896 465 T HA 0.606 4.955 4.350 -0.002 0.000 0.297 465 T C -0.391 174.335 174.700 0.043 0.000 1.108 465 T CA -0.756 61.351 62.100 0.011 0.000 1.004 465 T CB 2.823 71.703 68.868 0.021 0.000 1.159 465 T HN 0.009 nan 8.240 nan 0.000 0.499 466 T N -0.463 114.118 114.554 0.044 0.000 2.762 466 T HA 0.761 5.110 4.350 -0.002 0.000 0.272 466 T C -1.241 173.481 174.700 0.038 0.000 0.982 466 T CA -0.579 61.550 62.100 0.048 0.000 1.013 466 T CB 1.671 70.568 68.868 0.049 0.000 1.309 466 T HN 0.677 nan 8.240 nan 0.000 0.572 467 V N 1.438 121.372 119.914 0.034 0.000 2.864 467 V HA 0.813 4.932 4.120 -0.002 0.000 0.314 467 V C -1.179 174.930 176.094 0.025 0.000 1.073 467 V CA -0.727 61.590 62.300 0.028 0.000 0.956 467 V CB 2.172 34.010 31.823 0.024 0.000 1.023 467 V HN 0.854 nan 8.190 nan 0.000 0.435 468 K N 2.230 122.645 120.400 0.025 0.000 2.545 468 K HA 0.549 4.868 4.320 -0.002 0.000 0.252 468 K C -0.944 175.672 176.600 0.026 0.000 0.948 468 K CA 0.037 56.339 56.287 0.024 0.000 0.827 468 K CB 1.733 34.248 32.500 0.024 0.000 1.128 468 K HN 0.605 nan 8.250 nan 0.000 0.429 469 S N 3.496 119.210 115.700 0.024 0.000 2.433 469 S HA 0.561 5.030 4.470 -0.002 0.000 0.310 469 S C -1.062 173.562 174.600 0.040 0.000 1.097 469 S CA -0.577 57.640 58.200 0.028 0.000 1.103 469 S CB 0.599 63.808 63.200 0.015 0.000 0.992 469 S HN 0.325 nan 8.310 nan 0.000 0.469 470 V N 6.404 126.356 119.914 0.063 0.000 2.357 470 V HA 0.470 4.589 4.120 -0.002 0.000 0.284 470 V C -0.372 175.811 176.094 0.150 0.000 1.018 470 V CA -0.616 61.742 62.300 0.097 0.000 0.841 470 V CB 1.460 33.343 31.823 0.100 0.000 0.991 470 V HN 0.726 nan 8.190 nan 0.000 0.437 471 V N 6.743 126.738 119.914 0.135 0.000 2.459 471 V HA 0.717 4.836 4.120 -0.002 0.000 0.295 471 V C -0.423 175.800 176.094 0.215 0.000 1.029 471 V CA -0.501 61.865 62.300 0.111 0.000 0.874 471 V CB 1.299 33.141 31.823 0.031 0.000 0.985 471 V HN 0.823 nan 8.190 nan 0.000 0.438 472 F N 1.300 121.250 119.950 -0.001 0.000 2.686 472 F HA 0.762 5.288 4.527 -0.002 0.000 0.311 472 F C -1.241 174.560 175.800 0.003 0.000 1.128 472 F CA -1.238 56.763 58.000 0.001 0.000 0.946 472 F CB 1.459 40.460 39.000 0.001 0.000 1.336 472 F HN 0.324 nan 8.300 nan 0.000 0.457 473 D N 2.413 122.862 120.400 0.081 0.000 2.168 473 D HA 0.477 5.116 4.640 -0.002 0.000 0.246 473 D C -0.048 176.299 176.300 0.078 0.000 1.050 473 D CA -0.017 53.972 54.000 -0.017 0.000 0.857 473 D CB 2.343 43.159 40.800 0.026 0.000 1.169 473 D HN 0.561 nan 8.370 nan 0.000 0.453 474 I N 1.771 122.330 120.570 -0.018 0.000 2.519 474 I HA 0.161 4.330 4.170 -0.002 0.000 0.287 474 I C 1.036 177.185 176.117 0.054 0.000 1.047 474 I CA -0.158 61.176 61.300 0.056 0.000 1.381 474 I CB 0.754 38.753 38.000 -0.002 0.000 1.417 474 I HN 0.001 nan 8.210 nan 0.000 0.540 475 K N 0.000 120.442 120.400 0.070 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 475 K CA 0.000 56.315 56.287 0.047 0.000 0.838 475 K CB 0.000 32.530 32.500 0.050 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543