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 2euh_1_A 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 0.000 174.679 174.700 -0.035 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 K N 2.477 122.854 120.400 -0.038 0.000 2.278 3 K HA 0.266 4.585 4.320 -0.001 0.000 0.289 3 K C -0.194 176.345 176.600 -0.100 0.000 1.080 3 K CA -0.166 56.060 56.287 -0.102 0.000 0.934 3 K CB 0.180 32.627 32.500 -0.087 0.000 1.093 3 K HN 0.574 nan 8.250 nan 0.000 0.459 4 Q N 3.605 123.324 119.800 -0.135 0.000 2.360 4 Q HA 0.155 4.494 4.340 -0.001 0.000 0.254 4 Q C -1.072 174.847 176.000 -0.136 0.000 0.975 4 Q CA -0.503 55.263 55.803 -0.061 0.000 0.912 4 Q CB 0.814 29.534 28.738 -0.029 0.000 1.212 4 Q HN 0.470 nan 8.270 nan 0.000 0.452 5 Y N 1.419 121.714 120.300 -0.007 0.000 2.300 5 Y HA 0.242 4.791 4.550 -0.001 0.000 0.328 5 Y C 0.465 176.402 175.900 0.062 0.000 1.270 5 Y CA 0.009 58.114 58.100 0.008 0.000 1.352 5 Y CB 0.909 39.383 38.460 0.023 0.000 1.286 5 Y HN 0.317 nan 8.280 nan 0.000 0.536 6 K N 1.240 121.804 120.400 0.273 0.000 2.340 6 K HA 0.359 4.678 4.320 -0.001 0.000 0.244 6 K C -1.122 175.777 176.600 0.499 0.000 0.973 6 K CA -1.259 55.227 56.287 0.332 0.000 0.828 6 K CB 1.382 34.088 32.500 0.344 0.000 1.226 6 K HN 0.503 nan 8.250 nan 0.000 0.437 7 N N 1.048 119.956 118.700 0.347 0.000 2.524 7 N HA 0.104 4.843 4.740 -0.001 0.000 0.283 7 N C -1.252 174.387 175.510 0.215 0.000 1.142 7 N CA -0.157 53.048 53.050 0.257 0.000 0.984 7 N CB 0.577 39.115 38.487 0.086 0.000 1.155 7 N HN 0.443 nan 8.380 nan 0.000 0.467 8 Y N 2.015 122.214 120.300 -0.168 0.000 2.404 8 Y HA 0.333 4.882 4.550 -0.001 0.000 0.344 8 Y C -0.757 174.925 175.900 -0.364 0.000 0.970 8 Y CA -0.509 57.242 58.100 -0.583 0.000 1.180 8 Y CB 0.342 38.330 38.460 -0.785 0.000 1.138 8 Y HN 0.092 nan 8.280 nan 0.000 0.510 9 V N 6.120 125.679 119.914 -0.591 0.000 2.525 9 V HA 0.219 4.339 4.120 -0.001 0.000 0.299 9 V C -0.021 175.769 176.094 -0.507 0.000 1.034 9 V CA -1.476 60.561 62.300 -0.438 0.000 0.863 9 V CB 1.537 33.274 31.823 -0.145 0.000 0.999 9 V HN 0.826 nan 8.190 nan 0.000 0.423 10 N N 3.607 121.998 118.700 -0.515 0.000 2.699 10 N HA -0.223 4.516 4.740 -0.001 0.000 0.256 10 N C 1.197 176.450 175.510 -0.429 0.000 0.993 10 N CA 1.766 54.569 53.050 -0.413 0.000 0.759 10 N CB -0.843 37.466 38.487 -0.297 0.000 0.906 10 N HN 1.709 nan 8.380 nan 0.000 0.541 11 G N -0.796 107.563 108.800 -0.735 0.000 2.184 11 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.264 11 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.264 11 G C -0.132 174.504 174.900 -0.441 0.000 0.975 11 G CA 0.959 45.742 45.100 -0.528 0.000 0.642 11 G HN 0.666 nan 8.290 nan 0.000 0.536 12 E N -1.714 118.132 120.200 -0.589 0.000 2.369 12 E HA 0.578 4.927 4.350 -0.001 0.000 0.270 12 E C -0.952 175.465 176.600 -0.305 0.000 0.909 12 E CA -1.121 55.125 56.400 -0.256 0.000 0.775 12 E CB 1.198 30.855 29.700 -0.073 0.000 1.270 12 E HN 0.250 nan 8.360 nan 0.000 0.445 13 W N 1.669 123.038 121.300 0.115 0.000 2.361 13 W HA 0.383 5.042 4.660 -0.001 0.000 0.309 13 W C -0.108 176.454 176.519 0.071 0.000 1.122 13 W CA -0.443 56.992 57.345 0.149 0.000 1.208 13 W CB 1.004 30.565 29.460 0.169 0.000 1.246 13 W HN 0.062 nan 8.180 nan 0.000 0.490 14 K N 4.009 124.569 120.400 0.266 0.000 2.427 14 K HA 0.560 4.879 4.320 -0.001 0.000 0.252 14 K C -0.780 175.899 176.600 0.131 0.000 0.931 14 K CA -0.947 55.428 56.287 0.148 0.000 0.793 14 K CB 2.282 34.821 32.500 0.066 0.000 1.211 14 K HN 0.318 nan 8.250 nan 0.000 0.426 15 L N 0.754 122.031 121.223 0.090 0.000 2.448 15 L HA 0.452 4.791 4.340 -0.001 0.000 0.258 15 L C 0.211 177.102 176.870 0.035 0.000 1.104 15 L CA -0.475 54.405 54.840 0.066 0.000 0.800 15 L CB 1.669 43.756 42.059 0.046 0.000 1.241 15 L HN 0.612 nan 8.230 nan 0.000 0.472 16 S N -1.268 114.446 115.700 0.023 0.000 2.715 16 S HA 0.170 4.640 4.470 -0.001 0.000 0.307 16 S C 0.607 175.206 174.600 -0.001 0.000 1.119 16 S CA -0.672 57.530 58.200 0.003 0.000 0.937 16 S CB 1.870 65.069 63.200 -0.001 0.000 1.150 16 S HN 0.645 nan 8.310 nan 0.000 0.521 17 E N 0.499 120.693 120.200 -0.011 0.000 2.153 17 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 17 E C -0.303 176.294 176.600 -0.005 0.000 0.988 17 E CA 0.956 57.350 56.400 -0.010 0.000 0.811 17 E CB 0.111 29.801 29.700 -0.017 0.000 0.746 17 E HN 0.357 nan 8.360 nan 0.000 0.466 18 N N 0.581 119.278 118.700 -0.005 0.000 2.362 18 N HA 0.178 4.917 4.740 -0.001 0.000 0.299 18 N C -0.720 174.794 175.510 0.007 0.000 1.170 18 N CA -0.393 52.657 53.050 -0.000 0.000 0.825 18 N CB 1.743 40.227 38.487 -0.005 0.000 1.299 18 N HN 0.148 nan 8.380 nan 0.000 0.502 19 E N -0.163 120.044 120.200 0.011 0.000 2.433 19 E HA 0.652 5.002 4.350 -0.001 0.000 0.273 19 E C -1.184 175.426 176.600 0.016 0.000 0.950 19 E CA -0.749 55.661 56.400 0.017 0.000 0.796 19 E CB 1.683 31.396 29.700 0.021 0.000 1.330 19 E HN 0.382 nan 8.360 nan 0.000 0.455 20 I N 1.117 121.696 120.570 0.015 0.000 2.447 20 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 20 I C -0.590 175.518 176.117 -0.014 0.000 1.023 20 I CA -0.928 60.379 61.300 0.012 0.000 1.083 20 I CB 1.982 39.989 38.000 0.011 0.000 1.245 20 I HN 0.356 nan 8.210 nan 0.000 0.434 21 K N 6.159 126.542 120.400 -0.028 0.000 2.234 21 K HA 0.526 4.845 4.320 -0.001 0.000 0.282 21 K C -0.721 175.707 176.600 -0.287 0.000 1.039 21 K CA -0.536 55.652 56.287 -0.164 0.000 0.928 21 K CB 1.303 33.703 32.500 -0.167 0.000 1.039 21 K HN 0.361 nan 8.250 nan 0.000 0.470 22 I N 3.801 124.143 120.570 -0.379 0.000 2.392 22 I HA 0.292 4.461 4.170 -0.001 0.000 0.295 22 I C -0.274 175.520 176.117 -0.539 0.000 0.985 22 I CA -0.689 60.431 61.300 -0.300 0.000 1.221 22 I CB 0.548 38.462 38.000 -0.144 0.000 1.366 22 I HN 0.515 nan 8.210 nan 0.000 0.467 23 Y N 2.443 122.754 120.300 0.018 0.000 2.598 23 Y HA 0.374 4.923 4.550 -0.001 0.000 0.340 23 Y C 0.381 176.293 175.900 0.021 0.000 1.038 23 Y CA -0.986 57.126 58.100 0.020 0.000 1.100 23 Y CB 1.238 39.707 38.460 0.015 0.000 1.281 23 Y HN 0.447 nan 8.280 nan 0.000 0.488 24 E N 3.053 123.362 120.200 0.182 0.000 2.223 24 E HA 0.122 4.471 4.350 -0.001 0.000 0.282 24 E C -1.972 174.695 176.600 0.111 0.000 1.046 24 E CA -1.659 54.811 56.400 0.117 0.000 0.857 24 E CB 0.814 30.571 29.700 0.095 0.000 1.055 24 E HN 0.388 nan 8.360 nan 0.000 0.409 25 P HA -0.208 nan 4.420 nan 0.000 0.221 25 P C 0.729 178.063 177.300 0.058 0.000 1.145 25 P CA 1.068 64.208 63.100 0.066 0.000 0.795 25 P CB 0.307 32.041 31.700 0.057 0.000 0.775 26 A N -0.743 122.116 122.820 0.066 0.000 1.984 26 A HA 0.001 4.321 4.320 -0.001 0.000 0.214 26 A C 2.121 179.733 177.584 0.045 0.000 1.173 26 A CA 1.586 53.656 52.037 0.055 0.000 0.673 26 A CB -0.708 18.329 19.000 0.061 0.000 0.830 26 A HN 0.307 nan 8.150 nan 0.000 0.453 27 S N -3.486 112.246 115.700 0.053 0.000 2.554 27 S HA 0.431 4.900 4.470 -0.001 0.000 0.227 27 S C 1.440 176.068 174.600 0.046 0.000 1.050 27 S CA 1.157 59.384 58.200 0.045 0.000 0.927 27 S CB 0.356 63.584 63.200 0.048 0.000 0.859 27 S HN 1.817 nan 8.310 nan 0.000 0.494 28 G N 1.492 110.333 108.800 0.069 0.000 2.199 28 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.254 28 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.254 28 G C 0.348 175.342 174.900 0.157 0.000 0.982 28 G CA -0.050 45.086 45.100 0.060 0.000 0.632 28 G HN 1.359 nan 8.290 nan 0.000 0.529 29 A N 0.339 123.255 122.820 0.161 0.000 2.511 29 A HA 0.516 4.835 4.320 -0.001 0.000 0.242 29 A C 0.587 178.337 177.584 0.277 0.000 1.069 29 A CA 0.836 52.985 52.037 0.186 0.000 0.763 29 A CB 0.241 19.305 19.000 0.106 0.000 1.001 29 A HN 0.724 nan 8.150 nan 0.000 0.498 30 E N 1.803 122.167 120.200 0.273 0.000 2.376 30 E HA 0.173 4.522 4.350 -0.001 0.000 0.266 30 E C 0.244 176.818 176.600 -0.043 0.000 1.009 30 E CA -0.212 56.191 56.400 0.005 0.000 0.902 30 E CB 0.393 30.098 29.700 0.008 0.000 0.972 30 E HN 0.719 nan 8.360 nan 0.000 0.439 31 L N 3.458 124.605 121.223 -0.127 0.000 2.408 31 L HA 0.309 4.648 4.340 -0.001 0.000 0.215 31 L C 0.947 177.829 176.870 0.018 0.000 1.081 31 L CA 0.900 55.720 54.840 -0.033 0.000 0.840 31 L CB 0.214 42.249 42.059 -0.041 0.000 1.002 31 L HN 0.839 nan 8.230 nan 0.000 0.468 32 G N -0.827 107.951 108.800 -0.036 0.000 2.350 32 G HA2 0.120 4.079 3.960 -0.001 0.000 0.276 32 G HA3 0.120 4.079 3.960 -0.001 0.000 0.276 32 G C -1.410 173.496 174.900 0.010 0.000 1.313 32 G CA 0.053 45.198 45.100 0.075 0.000 0.903 32 G HN 0.145 nan 8.290 nan 0.000 0.490 33 S N -1.672 114.097 115.700 0.115 0.000 2.595 33 S HA 0.894 5.363 4.470 -0.001 0.000 0.281 33 S C -0.553 174.125 174.600 0.131 0.000 1.117 33 S CA 0.020 58.253 58.200 0.055 0.000 0.873 33 S CB 1.603 64.818 63.200 0.025 0.000 1.108 33 S HN 2.292 nan 8.310 nan 0.000 0.477 34 V N -2.121 117.833 119.914 0.066 0.000 2.823 34 V HA 0.821 4.940 4.120 -0.001 0.000 0.312 34 V C -3.224 172.903 176.094 0.056 0.000 1.072 34 V CA -2.899 59.450 62.300 0.081 0.000 0.937 34 V CB 1.145 32.985 31.823 0.028 0.000 1.013 34 V HN 0.745 nan 8.190 nan 0.000 0.430 35 P HA 0.352 nan 4.420 nan 0.000 0.269 35 P C -0.521 176.788 177.300 0.015 0.000 1.215 35 P CA 0.167 63.291 63.100 0.039 0.000 0.780 35 P CB 0.670 32.399 31.700 0.049 0.000 0.898 36 A N 3.753 126.576 122.820 0.005 0.000 2.801 36 A HA 0.385 4.704 4.320 -0.001 0.000 0.344 36 A C 0.300 177.873 177.584 -0.020 0.000 1.322 36 A CA -0.596 51.437 52.037 -0.007 0.000 0.913 36 A CB -0.655 18.343 19.000 -0.005 0.000 1.140 36 A HN 0.453 nan 8.150 nan 0.000 0.487 37 M N 1.926 121.510 119.600 -0.027 0.000 2.252 37 M HA 0.070 4.549 4.480 -0.001 0.000 0.329 37 M C 0.996 177.258 176.300 -0.063 0.000 1.101 37 M CA 0.446 55.720 55.300 -0.043 0.000 1.117 37 M CB 0.597 33.166 32.600 -0.053 0.000 1.563 37 M HN 0.784 nan 8.290 nan 0.000 0.445 38 S N 0.268 115.923 115.700 -0.075 0.000 2.654 38 S HA 0.269 4.738 4.470 -0.001 0.000 0.283 38 S C 1.177 175.685 174.600 -0.153 0.000 1.180 38 S CA -0.317 57.817 58.200 -0.109 0.000 1.021 38 S CB 1.288 64.436 63.200 -0.088 0.000 1.018 38 S HN 0.830 nan 8.310 nan 0.000 0.532 39 T N -0.740 113.647 114.554 -0.278 0.000 2.849 39 T HA -0.168 4.181 4.350 -0.001 0.000 0.270 39 T C 1.148 175.764 174.700 -0.140 0.000 1.066 39 T CA 1.661 63.479 62.100 -0.470 0.000 1.130 39 T CB -0.698 67.558 68.868 -1.020 0.000 0.864 39 T HN 0.689 nan 8.240 nan 0.000 0.481 40 E N 1.265 121.409 120.200 -0.093 0.000 2.152 40 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 40 E C 2.330 178.937 176.600 0.011 0.000 0.983 40 E CA 1.052 57.447 56.400 -0.009 0.000 0.818 40 E CB -0.160 29.523 29.700 -0.029 0.000 0.758 40 E HN 0.704 nan 8.360 nan 0.000 0.467 41 E N -0.217 119.967 120.200 -0.027 0.000 2.152 41 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 41 E C 1.922 178.499 176.600 -0.037 0.000 0.983 41 E CA 0.673 57.066 56.400 -0.012 0.000 0.818 41 E CB 0.184 29.861 29.700 -0.037 0.000 0.758 41 E HN 0.059 nan 8.360 nan 0.000 0.467 42 V N 1.943 121.806 119.914 -0.085 0.000 2.427 42 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 42 V C 1.519 177.401 176.094 -0.354 0.000 1.051 42 V CA 1.820 63.972 62.300 -0.246 0.000 1.048 42 V CB -0.372 31.409 31.823 -0.070 0.000 0.666 42 V HN 0.214 nan 8.190 nan 0.000 0.456 43 D N -1.028 119.356 120.400 -0.027 0.000 2.144 43 D HA -0.203 4.437 4.640 -0.001 0.000 0.199 43 D C 1.888 178.216 176.300 0.047 0.000 0.984 43 D CA 1.462 55.513 54.000 0.084 0.000 0.834 43 D CB -0.248 40.693 40.800 0.235 0.000 0.955 43 D HN 0.623 nan 8.370 nan 0.000 0.465 44 Y N 0.838 121.091 120.300 -0.079 0.000 2.314 44 Y HA -0.128 4.421 4.550 -0.001 0.000 0.293 44 Y C 2.144 177.976 175.900 -0.112 0.000 1.129 44 Y CA 0.680 58.735 58.100 -0.076 0.000 1.201 44 Y CB 0.153 38.567 38.460 -0.077 0.000 0.999 44 Y HN -0.233 nan 8.280 nan 0.000 0.541 45 V N -0.450 119.324 119.914 -0.233 0.000 2.307 45 V HA -0.298 3.821 4.120 -0.001 0.000 0.245 45 V C 1.899 177.870 176.094 -0.205 0.000 1.045 45 V CA 1.840 63.956 62.300 -0.308 0.000 1.024 45 V CB -0.821 30.815 31.823 -0.312 0.000 0.651 45 V HN 0.405 nan 8.190 nan 0.000 0.449 46 Y N 0.594 120.741 120.300 -0.256 0.000 2.200 46 Y HA -0.074 4.475 4.550 -0.001 0.000 0.290 46 Y C 2.549 178.315 175.900 -0.223 0.000 1.137 46 Y CA 0.680 58.619 58.100 -0.267 0.000 1.163 46 Y CB -1.409 36.806 38.460 -0.408 0.000 0.988 46 Y HN 0.220 nan 8.280 nan 0.000 0.518 47 A N -0.775 122.017 122.820 -0.046 0.000 1.930 47 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 47 A C 2.514 179.995 177.584 -0.173 0.000 1.175 47 A CA 1.818 53.811 52.037 -0.074 0.000 0.627 47 A CB -0.863 18.117 19.000 -0.034 0.000 0.815 47 A HN 0.377 nan 8.150 nan 0.000 0.443 48 S N -0.102 115.396 115.700 -0.338 0.000 2.356 48 S HA -0.034 4.435 4.470 -0.001 0.000 0.223 48 S C 2.340 176.804 174.600 -0.227 0.000 1.032 48 S CA 1.203 59.179 58.200 -0.374 0.000 1.005 48 S CB -0.462 62.396 63.200 -0.571 0.000 0.867 48 S HN 0.792 nan 8.310 nan 0.000 0.449 49 A N 2.090 124.796 122.820 -0.189 0.000 1.902 49 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 49 A C 2.019 179.544 177.584 -0.099 0.000 1.181 49 A CA 1.225 53.175 52.037 -0.145 0.000 0.623 49 A CB -0.350 18.579 19.000 -0.119 0.000 0.818 49 A HN 0.254 nan 8.150 nan 0.000 0.443 50 K N 0.083 120.435 120.400 -0.080 0.000 2.211 50 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 50 K C 1.878 178.456 176.600 -0.037 0.000 1.050 50 K CA 1.443 57.700 56.287 -0.050 0.000 0.945 50 K CB -0.277 32.200 32.500 -0.038 0.000 0.732 50 K HN 0.628 nan 8.250 nan 0.000 0.451 51 K N 0.715 121.083 120.400 -0.054 0.000 2.103 51 K HA 0.000 4.319 4.320 -0.001 0.000 0.204 51 K C 1.864 178.447 176.600 -0.028 0.000 1.052 51 K CA 0.988 57.251 56.287 -0.040 0.000 0.945 51 K CB 0.078 32.544 32.500 -0.058 0.000 0.722 51 K HN 0.053 nan 8.250 nan 0.000 0.443 52 A N 0.795 123.587 122.820 -0.047 0.000 2.072 52 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 52 A C 1.975 179.581 177.584 0.037 0.000 1.156 52 A CA 0.375 52.398 52.037 -0.023 0.000 0.701 52 A CB -0.235 18.715 19.000 -0.083 0.000 0.816 52 A HN 0.325 nan 8.150 nan 0.000 0.458 53 Q N 0.322 120.140 119.800 0.029 0.000 2.045 53 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 53 Q C -0.637 175.436 176.000 0.122 0.000 0.991 53 Q CA 2.462 58.322 55.803 0.094 0.000 0.851 53 Q CB -1.272 27.495 28.738 0.048 0.000 0.911 53 Q HN 0.419 nan 8.270 nan 0.000 0.418 54 P HA -0.166 nan 4.420 nan 0.000 0.216 54 P C 0.828 178.163 177.300 0.058 0.000 1.157 54 P CA 2.360 65.489 63.100 0.049 0.000 0.880 54 P CB -0.358 31.359 31.700 0.029 0.000 0.791 55 A N -1.642 121.227 122.820 0.083 0.000 2.014 55 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 55 A C 2.194 179.864 177.584 0.143 0.000 1.163 55 A CA 0.862 52.953 52.037 0.091 0.000 0.652 55 A CB -1.752 17.304 19.000 0.093 0.000 0.808 55 A HN 0.329 nan 8.150 nan 0.000 0.449 56 W N 0.703 121.987 121.300 -0.026 0.000 2.409 56 W HA -0.105 4.554 4.660 -0.001 0.000 0.299 56 W C 2.228 178.715 176.519 -0.052 0.000 1.203 56 W CA 1.308 58.635 57.345 -0.029 0.000 1.298 56 W CB -0.201 29.235 29.460 -0.039 0.000 1.127 56 W HN 0.363 nan 8.180 nan 0.000 0.528 57 R N 0.982 121.468 120.500 -0.022 0.000 2.152 57 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 57 R C 2.147 178.329 176.300 -0.197 0.000 1.117 57 R CA 1.542 57.544 56.100 -0.165 0.000 0.981 57 R CB -0.519 29.752 30.300 -0.048 0.000 0.870 57 R HN 0.111 nan 8.270 nan 0.000 0.451 58 A N 1.055 123.808 122.820 -0.113 0.000 2.119 58 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 58 A C 1.092 178.596 177.584 -0.135 0.000 1.153 58 A CA 0.263 52.242 52.037 -0.096 0.000 0.692 58 A CB -0.165 18.814 19.000 -0.035 0.000 0.799 58 A HN 0.214 nan 8.150 nan 0.000 0.458 59 L N 0.676 121.775 121.223 -0.205 0.000 2.474 59 L HA 0.151 4.490 4.340 -0.001 0.000 0.259 59 L C 1.134 177.844 176.870 -0.267 0.000 1.232 59 L CA -0.178 54.531 54.840 -0.220 0.000 0.821 59 L CB 0.503 42.376 42.059 -0.309 0.000 1.108 59 L HN 0.434 nan 8.230 nan 0.000 0.495 60 S N -0.902 114.682 115.700 -0.194 0.000 2.617 60 S HA 0.150 4.619 4.470 -0.001 0.000 0.269 60 S C 0.782 175.264 174.600 -0.196 0.000 1.292 60 S CA -0.534 57.578 58.200 -0.147 0.000 1.010 60 S CB 0.651 63.816 63.200 -0.058 0.000 0.944 60 S HN 0.430 nan 8.310 nan 0.000 0.536 61 Y N 0.944 121.167 120.300 -0.130 0.000 2.128 61 Y HA -0.123 4.426 4.550 -0.001 0.000 0.284 61 Y C 2.216 178.050 175.900 -0.110 0.000 1.154 61 Y CA 1.760 59.783 58.100 -0.129 0.000 1.149 61 Y CB -0.339 38.066 38.460 -0.091 0.000 0.976 61 Y HN 0.754 nan 8.280 nan 0.000 0.505 62 I N 0.002 120.619 120.570 0.079 0.000 2.361 62 I HA -0.317 3.853 4.170 -0.001 0.000 0.251 62 I C 1.890 177.992 176.117 -0.024 0.000 1.133 62 I CA 1.626 62.943 61.300 0.029 0.000 1.413 62 I CB -0.156 37.854 38.000 0.017 0.000 1.073 62 I HN 0.339 nan 8.210 nan 0.000 0.424 63 E N 0.372 120.527 120.200 -0.075 0.000 2.110 63 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 63 E C 2.262 178.803 176.600 -0.098 0.000 0.988 63 E CA 0.963 57.289 56.400 -0.124 0.000 0.804 63 E CB -0.037 29.585 29.700 -0.129 0.000 0.745 63 E HN 0.512 nan 8.360 nan 0.000 0.458 64 R N 0.168 120.592 120.500 -0.126 0.000 2.115 64 R HA 0.002 4.341 4.340 -0.001 0.000 0.226 64 R C 2.236 178.592 176.300 0.093 0.000 1.100 64 R CA 0.884 56.947 56.100 -0.060 0.000 0.980 64 R CB -0.092 29.976 30.300 -0.386 0.000 0.875 64 R HN 0.076 nan 8.270 nan 0.000 0.445 65 A N 1.064 123.892 122.820 0.014 0.000 1.968 65 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 65 A C 2.278 179.832 177.584 -0.050 0.000 1.169 65 A CA 1.295 53.298 52.037 -0.058 0.000 0.638 65 A CB -0.281 18.702 19.000 -0.028 0.000 0.812 65 A HN 0.342 nan 8.150 nan 0.000 0.446 66 A N -1.460 121.385 122.820 0.042 0.000 1.969 66 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 66 A C 2.046 179.659 177.584 0.049 0.000 1.169 66 A CA 1.257 53.329 52.037 0.059 0.000 0.635 66 A CB -0.722 18.237 19.000 -0.067 0.000 0.810 66 A HN 0.615 nan 8.150 nan 0.000 0.445 67 Y N -0.058 120.292 120.300 0.083 0.000 2.163 67 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 67 Y C 2.248 178.165 175.900 0.028 0.000 1.136 67 Y CA 1.293 59.456 58.100 0.104 0.000 1.147 67 Y CB -0.160 38.450 38.460 0.250 0.000 0.987 67 Y HN 0.183 nan 8.280 nan 0.000 0.509 68 L N -1.113 120.214 121.223 0.173 0.000 2.141 68 L HA -0.257 4.083 4.340 -0.001 0.000 0.209 68 L C 2.226 179.051 176.870 -0.075 0.000 1.094 68 L CA 0.935 55.772 54.840 -0.005 0.000 0.763 68 L CB -0.595 41.441 42.059 -0.039 0.000 0.908 68 L HN 0.381 nan 8.230 nan 0.000 0.437 69 H N -0.139 118.944 119.070 0.020 0.000 2.423 69 H HA -0.145 4.410 4.556 -0.001 0.000 0.297 69 H C 2.190 177.498 175.328 -0.033 0.000 1.075 69 H CA 1.241 57.281 56.048 -0.013 0.000 1.342 69 H CB 0.134 29.888 29.762 -0.013 0.000 1.395 69 H HN 0.174 nan 8.280 nan 0.000 0.530 70 K N 0.682 121.141 120.400 0.097 0.000 2.025 70 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 70 K C 2.171 178.742 176.600 -0.048 0.000 1.049 70 K CA 0.958 57.267 56.287 0.036 0.000 0.933 70 K CB -0.312 32.228 32.500 0.068 0.000 0.714 70 K HN -0.036 nan 8.250 nan 0.000 0.438 71 V N 1.039 120.870 119.914 -0.138 0.000 2.287 71 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 71 V C 2.356 178.300 176.094 -0.250 0.000 1.053 71 V CA 2.086 64.183 62.300 -0.338 0.000 1.027 71 V CB -0.939 30.450 31.823 -0.723 0.000 0.646 71 V HN 0.511 nan 8.190 nan 0.000 0.447 72 A N -0.087 122.642 122.820 -0.152 0.000 1.902 72 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 72 A C 1.978 179.532 177.584 -0.051 0.000 1.181 72 A CA 1.999 53.986 52.037 -0.083 0.000 0.623 72 A CB -0.658 18.337 19.000 -0.008 0.000 0.818 72 A HN 0.537 nan 8.150 nan 0.000 0.443 73 D N 0.022 120.405 120.400 -0.028 0.000 2.123 73 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 73 D C 1.759 178.038 176.300 -0.035 0.000 0.992 73 D CA 1.132 55.119 54.000 -0.022 0.000 0.833 73 D CB -0.351 40.443 40.800 -0.010 0.000 0.954 73 D HN 0.524 nan 8.370 nan 0.000 0.455 74 I N 0.327 120.864 120.570 -0.055 0.000 2.315 74 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 74 I C 2.322 178.407 176.117 -0.052 0.000 1.117 74 I CA 0.556 61.824 61.300 -0.053 0.000 1.404 74 I CB -0.028 37.928 38.000 -0.073 0.000 1.071 74 I HN -0.014 nan 8.210 nan 0.000 0.419 75 L N -0.527 120.652 121.223 -0.073 0.000 2.083 75 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 75 L C 2.583 179.431 176.870 -0.037 0.000 1.083 75 L CA 0.974 55.779 54.840 -0.059 0.000 0.752 75 L CB -0.372 41.641 42.059 -0.077 0.000 0.899 75 L HN 0.295 nan 8.230 nan 0.000 0.433 76 M N -0.867 118.712 119.600 -0.035 0.000 2.175 76 M HA -0.169 4.310 4.480 -0.001 0.000 0.264 76 M C 2.311 178.600 176.300 -0.018 0.000 1.063 76 M CA 1.460 56.745 55.300 -0.025 0.000 1.119 76 M CB -1.147 31.440 32.600 -0.022 0.000 1.377 76 M HN 0.215 nan 8.290 nan 0.000 0.415 77 R N 0.455 120.945 120.500 -0.016 0.000 2.073 77 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 77 R C 0.275 176.574 176.300 -0.002 0.000 1.134 77 R CA 1.530 57.625 56.100 -0.008 0.000 0.952 77 R CB 0.028 30.323 30.300 -0.009 0.000 0.850 77 R HN 0.246 nan 8.270 nan 0.000 0.433 78 D N 0.437 120.835 120.400 -0.003 0.000 2.395 78 D HA -0.019 4.621 4.640 -0.001 0.000 0.226 78 D C 1.029 177.334 176.300 0.008 0.000 1.146 78 D CA 0.179 54.183 54.000 0.007 0.000 0.830 78 D CB 0.490 41.295 40.800 0.009 0.000 0.958 78 D HN 0.455 nan 8.370 nan 0.000 0.501 79 K N 0.605 121.003 120.400 -0.003 0.000 2.209 79 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 79 K C 1.032 177.627 176.600 -0.009 0.000 1.048 79 K CA 1.110 57.388 56.287 -0.016 0.000 0.940 79 K CB 0.091 32.571 32.500 -0.033 0.000 0.729 79 K HN -0.098 nan 8.250 nan 0.000 0.451 80 E N 1.365 121.584 120.200 0.031 0.000 2.112 80 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 80 E C 1.848 178.528 176.600 0.134 0.000 0.979 80 E CA 0.864 57.327 56.400 0.104 0.000 0.814 80 E CB 0.012 29.791 29.700 0.132 0.000 0.762 80 E HN 0.321 nan 8.360 nan 0.000 0.460 81 K N 0.771 121.220 120.400 0.082 0.000 1.985 81 K HA -0.112 4.208 4.320 -0.001 0.000 0.210 81 K C 2.032 178.679 176.600 0.079 0.000 1.047 81 K CA 1.399 57.732 56.287 0.076 0.000 0.932 81 K CB -0.228 32.302 32.500 0.050 0.000 0.716 81 K HN 0.071 nan 8.250 nan 0.000 0.439 82 I N 0.506 121.109 120.570 0.055 0.000 2.226 82 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 82 I C 2.448 178.589 176.117 0.040 0.000 1.100 82 I CA 1.398 62.725 61.300 0.046 0.000 1.374 82 I CB -0.575 37.443 38.000 0.030 0.000 1.057 82 I HN 0.391 nan 8.210 nan 0.000 0.413 83 G N 0.447 109.259 108.800 0.020 0.000 2.432 83 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 83 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 83 G C 1.856 176.825 174.900 0.114 0.000 1.135 83 G CA 0.763 45.843 45.100 -0.033 0.000 0.767 83 G HN 0.493 nan 8.290 nan 0.000 0.550 84 A N 0.508 123.496 122.820 0.280 0.000 1.930 84 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 84 A C 2.342 180.025 177.584 0.164 0.000 1.175 84 A CA 1.084 53.320 52.037 0.332 0.000 0.627 84 A CB -0.236 18.887 19.000 0.205 0.000 0.815 84 A HN 0.380 nan 8.150 nan 0.000 0.443 85 I N -1.026 119.609 120.570 0.107 0.000 2.480 85 I HA -0.110 4.059 4.170 -0.001 0.000 0.251 85 I C 2.314 178.460 176.117 0.049 0.000 1.124 85 I CA 0.601 61.941 61.300 0.066 0.000 1.444 85 I CB -0.112 37.916 38.000 0.047 0.000 1.098 85 I HN 0.386 nan 8.210 nan 0.000 0.428 86 L N 0.380 121.628 121.223 0.042 0.000 2.046 86 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 86 L C 2.635 179.522 176.870 0.028 0.000 1.077 86 L CA 2.153 57.006 54.840 0.021 0.000 0.747 86 L CB -0.799 41.257 42.059 -0.006 0.000 0.896 86 L HN 0.226 nan 8.230 nan 0.000 0.432 87 S N -0.648 115.082 115.700 0.050 0.000 2.365 87 S HA -0.271 4.198 4.470 -0.001 0.000 0.225 87 S C 2.088 176.738 174.600 0.085 0.000 1.039 87 S CA 1.858 60.101 58.200 0.072 0.000 1.033 87 S CB -0.317 62.993 63.200 0.183 0.000 0.887 87 S HN 0.619 nan 8.310 nan 0.000 0.447 88 K N 0.352 120.803 120.400 0.085 0.000 2.103 88 K HA -0.029 4.290 4.320 -0.001 0.000 0.204 88 K C 2.391 179.034 176.600 0.071 0.000 1.052 88 K CA 1.380 57.712 56.287 0.074 0.000 0.945 88 K CB -0.217 32.321 32.500 0.063 0.000 0.722 88 K HN 0.556 nan 8.250 nan 0.000 0.443 89 E N 0.865 121.100 120.200 0.059 0.000 2.106 89 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 89 E C 1.232 177.890 176.600 0.097 0.000 0.984 89 E CA 1.203 57.638 56.400 0.057 0.000 0.806 89 E CB 0.412 30.129 29.700 0.028 0.000 0.750 89 E HN 0.186 nan 8.360 nan 0.000 0.458 90 V N -3.162 116.829 119.914 0.127 0.000 3.176 90 V HA 0.574 4.693 4.120 -0.001 0.000 0.332 90 V C 0.439 176.689 176.094 0.260 0.000 1.414 90 V CA 0.078 62.512 62.300 0.223 0.000 1.133 90 V CB -0.044 31.960 31.823 0.302 0.000 1.088 90 V HN 0.182 nan 8.190 nan 0.000 0.473 91 A N 0.908 123.833 122.820 0.174 0.000 2.640 91 A HA -0.251 4.068 4.320 -0.001 0.000 0.300 91 A C 0.513 178.240 177.584 0.239 0.000 1.499 91 A CA 1.786 53.928 52.037 0.174 0.000 0.759 91 A CB -1.867 17.226 19.000 0.155 0.000 1.048 91 A HN 1.186 nan 8.150 nan 0.000 0.450 92 K N 0.346 120.827 120.400 0.136 0.000 2.207 92 K HA 0.603 4.922 4.320 -0.001 0.000 0.255 92 K C 0.534 177.124 176.600 -0.016 0.000 0.941 92 K CA -0.120 56.161 56.287 -0.010 0.000 0.825 92 K CB 1.526 33.747 32.500 -0.465 0.000 1.119 92 K HN 1.022 nan 8.250 nan 0.000 0.430 93 G N 2.203 110.998 108.800 -0.009 0.000 2.460 93 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.230 93 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.230 93 G C 0.250 175.165 174.900 0.025 0.000 1.248 93 G CA -0.019 45.099 45.100 0.029 0.000 0.863 93 G HN 0.860 nan 8.290 nan 0.000 0.549 94 Y N 1.386 121.672 120.300 -0.023 0.000 2.114 94 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 94 Y C 2.811 178.693 175.900 -0.029 0.000 1.143 94 Y CA 2.236 60.322 58.100 -0.023 0.000 1.135 94 Y CB -0.012 38.442 38.460 -0.010 0.000 0.980 94 Y HN 0.574 nan 8.280 nan 0.000 0.499 95 K N -0.131 120.170 120.400 -0.166 0.000 2.103 95 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 95 K C 2.372 178.838 176.600 -0.223 0.000 1.048 95 K CA 1.662 57.808 56.287 -0.235 0.000 0.930 95 K CB -0.352 32.116 32.500 -0.052 0.000 0.716 95 K HN 0.438 nan 8.250 nan 0.000 0.444 96 S N 0.641 116.244 115.700 -0.162 0.000 2.428 96 S HA -0.021 4.448 4.470 -0.001 0.000 0.230 96 S C 2.177 176.663 174.600 -0.189 0.000 1.014 96 S CA 0.742 58.851 58.200 -0.151 0.000 0.957 96 S CB -0.034 63.082 63.200 -0.141 0.000 0.784 96 S HN 0.276 nan 8.310 nan 0.000 0.499 97 A N 1.351 124.031 122.820 -0.233 0.000 1.897 97 A HA 0.143 4.462 4.320 -0.001 0.000 0.215 97 A C 2.361 179.813 177.584 -0.219 0.000 1.181 97 A CA 1.461 53.368 52.037 -0.216 0.000 0.620 97 A CB -1.030 17.860 19.000 -0.183 0.000 0.821 97 A HN 0.465 nan 8.150 nan 0.000 0.443 98 V N 0.005 119.719 119.914 -0.333 0.000 2.515 98 V HA -0.177 3.943 4.120 -0.001 0.000 0.250 98 V C 2.659 178.652 176.094 -0.169 0.000 1.058 98 V CA 2.175 64.305 62.300 -0.282 0.000 1.064 98 V CB -0.533 31.053 31.823 -0.395 0.000 0.675 98 V HN 0.542 nan 8.190 nan 0.000 0.461 99 S N -0.608 114.997 115.700 -0.157 0.000 2.428 99 S HA -0.187 4.282 4.470 -0.001 0.000 0.230 99 S C 1.948 176.503 174.600 -0.075 0.000 1.014 99 S CA 1.404 59.543 58.200 -0.103 0.000 0.957 99 S CB -0.123 63.021 63.200 -0.092 0.000 0.784 99 S HN 0.790 nan 8.310 nan 0.000 0.499 100 E N 1.190 121.348 120.200 -0.070 0.000 2.047 100 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 100 E C 1.845 178.428 176.600 -0.028 0.000 0.987 100 E CA 1.212 57.600 56.400 -0.021 0.000 0.799 100 E CB -0.094 29.603 29.700 -0.006 0.000 0.752 100 E HN 0.258 nan 8.360 nan 0.000 0.449 101 V N 0.681 120.568 119.914 -0.045 0.000 2.287 101 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 101 V C 2.457 178.526 176.094 -0.041 0.000 1.053 101 V CA 1.532 63.810 62.300 -0.037 0.000 1.027 101 V CB -0.363 31.434 31.823 -0.043 0.000 0.646 101 V HN 0.237 nan 8.190 nan 0.000 0.447 102 V N 0.100 119.983 119.914 -0.051 0.000 2.343 102 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 102 V C 2.596 178.664 176.094 -0.044 0.000 1.051 102 V CA 2.435 64.707 62.300 -0.047 0.000 1.036 102 V CB -0.740 31.051 31.823 -0.053 0.000 0.654 102 V HN 0.524 nan 8.190 nan 0.000 0.451 103 R N -0.010 120.460 120.500 -0.051 0.000 2.148 103 R HA -0.119 4.220 4.340 -0.001 0.000 0.227 103 R C 2.150 178.419 176.300 -0.050 0.000 1.103 103 R CA 1.900 57.964 56.100 -0.060 0.000 0.983 103 R CB -0.580 29.674 30.300 -0.076 0.000 0.874 103 R HN 0.548 nan 8.270 nan 0.000 0.451 104 T N 0.060 114.592 114.554 -0.037 0.000 2.737 104 T HA -0.034 4.315 4.350 -0.001 0.000 0.265 104 T C 1.854 176.539 174.700 -0.025 0.000 1.038 104 T CA 1.278 63.361 62.100 -0.027 0.000 1.144 104 T CB -0.457 68.401 68.868 -0.017 0.000 0.866 104 T HN 0.411 nan 8.240 nan 0.000 0.434 105 A N 1.779 124.581 122.820 -0.030 0.000 1.908 105 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 105 A C 2.203 179.789 177.584 0.004 0.000 1.181 105 A CA 1.846 53.868 52.037 -0.026 0.000 0.627 105 A CB -0.647 18.336 19.000 -0.027 0.000 0.818 105 A HN 0.595 nan 8.150 nan 0.000 0.445 106 E N -0.866 119.334 120.200 0.001 0.000 2.077 106 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 106 E C 1.926 178.558 176.600 0.053 0.000 0.989 106 E CA 1.275 57.689 56.400 0.023 0.000 0.800 106 E CB -0.240 29.451 29.700 -0.014 0.000 0.746 106 E HN 0.734 nan 8.360 nan 0.000 0.452 107 I N 0.684 121.264 120.570 0.017 0.000 2.439 107 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 107 I C 2.001 178.163 176.117 0.075 0.000 1.139 107 I CA 0.733 62.055 61.300 0.037 0.000 1.438 107 I CB 0.167 38.158 38.000 -0.015 0.000 1.085 107 I HN 0.080 nan 8.210 nan 0.000 0.427 108 I N 0.730 121.324 120.570 0.041 0.000 2.252 108 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 108 I C 1.947 178.075 176.117 0.019 0.000 1.102 108 I CA 1.752 63.066 61.300 0.023 0.000 1.385 108 I CB -0.507 37.478 38.000 -0.025 0.000 1.064 108 I HN 0.295 nan 8.210 nan 0.000 0.414 109 N N -0.375 118.365 118.700 0.067 0.000 2.188 109 N HA -0.222 4.517 4.740 -0.001 0.000 0.184 109 N C 1.891 177.484 175.510 0.139 0.000 1.018 109 N CA 0.928 54.057 53.050 0.132 0.000 0.858 109 N CB -0.101 38.503 38.487 0.195 0.000 0.989 109 N HN 0.262 nan 8.380 nan 0.000 0.426 110 Y N 1.208 121.527 120.300 0.032 0.000 2.200 110 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 110 Y C 2.291 178.198 175.900 0.012 0.000 1.137 110 Y CA 1.330 59.445 58.100 0.026 0.000 1.163 110 Y CB -0.215 38.250 38.460 0.009 0.000 0.988 110 Y HN 0.033 nan 8.280 nan 0.000 0.518 111 A N 0.023 122.950 122.820 0.178 0.000 1.972 111 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 111 A C 2.326 179.913 177.584 0.005 0.000 1.169 111 A CA 1.547 53.645 52.037 0.101 0.000 0.635 111 A CB -1.285 17.774 19.000 0.097 0.000 0.810 111 A HN 0.544 nan 8.150 nan 0.000 0.446 112 A N -0.499 122.288 122.820 -0.055 0.000 1.902 112 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 112 A C 1.922 179.447 177.584 -0.099 0.000 1.181 112 A CA 1.641 53.587 52.037 -0.151 0.000 0.623 112 A CB -0.289 18.414 19.000 -0.495 0.000 0.818 112 A HN 0.406 nan 8.150 nan 0.000 0.443 113 E N -0.783 119.366 120.200 -0.086 0.000 2.299 113 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 113 E C 1.803 178.310 176.600 -0.156 0.000 0.998 113 E CA 0.981 57.329 56.400 -0.087 0.000 0.851 113 E CB 0.001 29.638 29.700 -0.105 0.000 0.795 113 E HN 0.732 nan 8.360 nan 0.000 0.492 114 E N 0.444 120.536 120.200 -0.180 0.000 2.076 114 E HA -0.037 4.312 4.350 -0.001 0.000 0.190 114 E C 2.012 178.553 176.600 -0.098 0.000 0.979 114 E CA 1.240 57.549 56.400 -0.152 0.000 0.807 114 E CB -0.492 29.157 29.700 -0.086 0.000 0.761 114 E HN 0.199 nan 8.360 nan 0.000 0.454 115 G N 0.730 109.498 108.800 -0.052 0.000 2.443 115 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.219 115 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.219 115 G C 1.286 176.118 174.900 -0.113 0.000 1.131 115 G CA 1.018 46.106 45.100 -0.021 0.000 0.775 115 G HN 0.382 nan 8.290 nan 0.000 0.547 116 L N -2.570 118.588 121.223 -0.109 0.000 2.627 116 L HA 0.506 4.845 4.340 -0.001 0.000 0.232 116 L C 1.638 178.336 176.870 -0.286 0.000 1.150 116 L CA 0.328 55.035 54.840 -0.222 0.000 0.917 116 L CB 0.199 42.236 42.059 -0.038 0.000 1.104 116 L HN -0.079 nan 8.230 nan 0.000 0.445 117 R N -0.369 119.989 120.500 -0.237 0.000 2.629 117 R HA 0.388 4.727 4.340 -0.001 0.000 0.386 117 R C -0.402 175.787 176.300 -0.184 0.000 1.071 117 R CA -0.336 55.649 56.100 -0.191 0.000 1.104 117 R CB 0.472 30.691 30.300 -0.135 0.000 1.370 117 R HN 0.224 nan 8.270 nan 0.000 0.574 118 M N 1.744 121.200 119.600 -0.240 0.000 2.146 118 M HA 0.218 4.697 4.480 -0.001 0.000 0.357 118 M C -0.016 176.181 176.300 -0.172 0.000 1.261 118 M CA 0.296 55.493 55.300 -0.173 0.000 1.106 118 M CB 0.868 33.380 32.600 -0.147 0.000 1.612 118 M HN 0.062 nan 8.290 nan 0.000 0.470 119 E N 0.995 121.130 120.200 -0.109 0.000 2.232 119 E HA 0.750 5.099 4.350 -0.001 0.000 0.264 119 E C 0.320 176.889 176.600 -0.051 0.000 0.973 119 E CA -0.916 55.434 56.400 -0.085 0.000 0.849 119 E CB 1.476 31.137 29.700 -0.066 0.000 1.198 119 E HN 0.755 nan 8.360 nan 0.000 0.407 120 G N 0.415 109.194 108.800 -0.035 0.000 2.642 120 G HA2 0.476 4.435 3.960 -0.001 0.000 0.291 120 G HA3 0.476 4.435 3.960 -0.001 0.000 0.291 120 G C -0.776 174.118 174.900 -0.010 0.000 1.345 120 G CA -0.503 44.589 45.100 -0.014 0.000 1.043 120 G HN 0.525 nan 8.290 nan 0.000 0.528 121 E N -1.810 118.389 120.200 -0.002 0.000 2.369 121 E HA 0.557 4.906 4.350 -0.001 0.000 0.270 121 E C -1.599 175.001 176.600 -0.001 0.000 0.909 121 E CA -0.897 55.501 56.400 -0.003 0.000 0.775 121 E CB 2.842 32.540 29.700 -0.004 0.000 1.270 121 E HN 0.200 nan 8.360 nan 0.000 0.445 122 V N 2.367 122.278 119.914 -0.005 0.000 2.443 122 V HA 0.347 4.466 4.120 -0.001 0.000 0.293 122 V C -0.608 175.472 176.094 -0.023 0.000 1.021 122 V CA -0.635 61.657 62.300 -0.013 0.000 0.848 122 V CB 0.773 32.592 31.823 -0.008 0.000 0.998 122 V HN 0.482 nan 8.190 nan 0.000 0.424 123 L N 3.874 125.075 121.223 -0.036 0.000 2.334 123 L HA 0.688 5.027 4.340 -0.001 0.000 0.272 123 L C 0.007 176.848 176.870 -0.049 0.000 1.020 123 L CA -0.719 54.102 54.840 -0.033 0.000 0.812 123 L CB 1.691 43.733 42.059 -0.029 0.000 1.264 123 L HN 0.490 nan 8.230 nan 0.000 0.439 124 E N 1.012 121.195 120.200 -0.029 0.000 2.166 124 E HA 0.200 4.549 4.350 -0.001 0.000 0.275 124 E C 0.574 177.170 176.600 -0.008 0.000 0.941 124 E CA -0.335 56.047 56.400 -0.031 0.000 0.784 124 E CB 2.089 31.779 29.700 -0.016 0.000 1.115 124 E HN 0.822 nan 8.360 nan 0.000 0.399 125 G N 2.477 111.265 108.800 -0.020 0.000 2.448 125 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 125 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 125 G C 1.264 176.198 174.900 0.056 0.000 1.135 125 G CA 0.609 45.718 45.100 0.015 0.000 0.784 125 G HN 0.587 nan 8.290 nan 0.000 0.543 126 G N 0.432 109.248 108.800 0.027 0.000 2.559 126 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.216 126 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.216 126 G C 1.861 176.782 174.900 0.037 0.000 1.126 126 G CA 1.108 46.224 45.100 0.027 0.000 0.778 126 G HN 0.400 nan 8.290 nan 0.000 0.543 127 S N -0.544 115.191 115.700 0.059 0.000 2.414 127 S HA 0.073 4.542 4.470 -0.001 0.000 0.227 127 S C 1.679 176.337 174.600 0.096 0.000 1.022 127 S CA 0.363 58.602 58.200 0.064 0.000 0.958 127 S CB -0.157 63.089 63.200 0.075 0.000 0.797 127 S HN 0.446 nan 8.310 nan 0.000 0.493 128 F N 1.768 121.708 119.950 -0.016 0.000 2.383 128 F HA 0.215 4.741 4.527 -0.001 0.000 0.287 128 F C 0.575 176.367 175.800 -0.012 0.000 1.069 128 F CA 0.274 58.266 58.000 -0.013 0.000 1.402 128 F CB 0.614 39.606 39.000 -0.014 0.000 1.116 128 F HN 0.119 nan 8.300 nan 0.000 0.549 129 E N -0.943 119.343 120.200 0.144 0.000 2.321 129 E HA 0.489 4.838 4.350 -0.001 0.000 0.281 129 E C -0.037 176.589 176.600 0.043 0.000 0.910 129 E CA -0.239 56.199 56.400 0.063 0.000 0.770 129 E CB 1.462 31.241 29.700 0.133 0.000 1.225 129 E HN 0.015 nan 8.360 nan 0.000 0.417 130 A N 3.434 126.260 122.820 0.010 0.000 1.917 130 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 130 A C 2.251 179.843 177.584 0.013 0.000 1.182 130 A CA 2.318 54.358 52.037 0.006 0.000 0.633 130 A CB -0.996 18.002 19.000 -0.004 0.000 0.819 130 A HN 0.906 nan 8.150 nan 0.000 0.448 131 A N -0.866 121.965 122.820 0.019 0.000 2.024 131 A HA -0.032 4.287 4.320 -0.001 0.000 0.220 131 A C 1.969 179.564 177.584 0.019 0.000 1.164 131 A CA 1.847 53.895 52.037 0.018 0.000 0.643 131 A CB -0.491 18.523 19.000 0.023 0.000 0.806 131 A HN 0.450 nan 8.150 nan 0.000 0.451 132 S N -0.617 115.099 115.700 0.027 0.000 2.583 132 S HA 0.098 4.567 4.470 -0.001 0.000 0.239 132 S C 1.294 175.895 174.600 0.003 0.000 0.966 132 S CA 0.253 58.463 58.200 0.016 0.000 0.973 132 S CB 0.122 63.338 63.200 0.027 0.000 0.794 132 S HN 0.821 nan 8.310 nan 0.000 0.463 133 K N 1.041 121.443 120.400 0.003 0.000 2.362 133 K HA 0.062 4.382 4.320 -0.001 0.000 0.200 133 K C 1.227 177.815 176.600 -0.021 0.000 1.046 133 K CA 0.955 57.239 56.287 -0.005 0.000 0.952 133 K CB 0.022 32.521 32.500 -0.001 0.000 0.753 133 K HN -0.091 nan 8.250 nan 0.000 0.466 134 K N 1.275 121.661 120.400 -0.023 0.000 2.374 134 K HA 0.125 4.444 4.320 -0.001 0.000 0.196 134 K C -0.109 176.446 176.600 -0.076 0.000 1.023 134 K CA 0.247 56.514 56.287 -0.033 0.000 1.103 134 K CB 0.547 33.041 32.500 -0.010 0.000 0.848 134 K HN 0.166 nan 8.250 nan 0.000 0.528 135 K N 1.847 122.198 120.400 -0.083 0.000 2.248 135 K HA 0.266 4.586 4.320 -0.001 0.000 0.281 135 K C -0.337 176.152 176.600 -0.185 0.000 1.054 135 K CA -0.356 55.850 56.287 -0.135 0.000 0.903 135 K CB 0.424 32.876 32.500 -0.079 0.000 1.077 135 K HN 0.035 nan 8.250 nan 0.000 0.474 136 I N 0.364 120.731 120.570 -0.338 0.000 2.646 136 I HA 0.680 4.849 4.170 -0.001 0.000 0.299 136 I C -1.052 174.864 176.117 -0.334 0.000 1.036 136 I CA -0.963 60.146 61.300 -0.319 0.000 1.074 136 I CB 2.343 40.129 38.000 -0.358 0.000 1.258 136 I HN 0.516 nan 8.210 nan 0.000 0.430 137 A N 5.220 127.933 122.820 -0.179 0.000 2.287 137 A HA 0.706 5.025 4.320 -0.001 0.000 0.317 137 A C -0.702 176.853 177.584 -0.047 0.000 1.220 137 A CA -0.602 51.374 52.037 -0.103 0.000 0.835 137 A CB 1.321 20.283 19.000 -0.064 0.000 1.180 137 A HN 0.586 nan 8.150 nan 0.000 0.500 138 V N 4.232 124.155 119.914 0.015 0.000 2.304 138 V HA 0.262 4.381 4.120 -0.001 0.000 0.269 138 V C -0.175 175.946 176.094 0.046 0.000 1.036 138 V CA -0.322 62.012 62.300 0.057 0.000 0.840 138 V CB 0.883 32.792 31.823 0.144 0.000 1.036 138 V HN 0.601 nan 8.190 nan 0.000 0.466 139 V N 6.362 126.291 119.914 0.025 0.000 2.370 139 V HA 0.560 4.679 4.120 -0.001 0.000 0.279 139 V C 0.186 176.293 176.094 0.022 0.000 1.029 139 V CA -0.661 61.652 62.300 0.021 0.000 0.870 139 V CB 1.159 32.987 31.823 0.009 0.000 0.984 139 V HN 0.803 nan 8.190 nan 0.000 0.451 140 R N 3.381 123.898 120.500 0.029 0.000 2.686 140 R HA 0.600 4.939 4.340 -0.001 0.000 0.286 140 R C -0.354 175.969 176.300 0.038 0.000 0.969 140 R CA -0.917 55.202 56.100 0.032 0.000 0.898 140 R CB 2.539 32.864 30.300 0.041 0.000 1.183 140 R HN 0.630 nan 8.270 nan 0.000 0.456 141 R N 1.434 121.960 120.500 0.043 0.000 2.679 141 R HA 0.208 4.548 4.340 -0.001 0.000 0.269 141 R C -0.291 176.052 176.300 0.072 0.000 1.076 141 R CA 0.033 56.165 56.100 0.054 0.000 1.160 141 R CB 0.699 31.031 30.300 0.052 0.000 1.054 141 R HN 0.574 nan 8.270 nan 0.000 0.507 142 E N 1.084 121.320 120.200 0.060 0.000 2.392 142 E HA 0.270 4.619 4.350 -0.001 0.000 0.279 142 E C -2.607 174.016 176.600 0.038 0.000 0.964 142 E CA -1.975 54.453 56.400 0.047 0.000 0.777 142 E CB 2.827 32.547 29.700 0.035 0.000 1.249 142 E HN 0.352 nan 8.360 nan 0.000 0.449 143 P HA -0.032 nan 4.420 nan 0.000 0.272 143 P C 0.896 178.209 177.300 0.022 0.000 1.230 143 P CA -0.049 63.062 63.100 0.019 0.000 0.788 143 P CB 0.790 32.504 31.700 0.024 0.000 0.949 144 V N -1.259 118.662 119.914 0.011 0.000 2.788 144 V HA 0.298 4.417 4.120 -0.001 0.000 0.251 144 V C 1.248 177.366 176.094 0.039 0.000 1.068 144 V CA 1.547 63.872 62.300 0.042 0.000 1.090 144 V CB -1.408 30.462 31.823 0.079 0.000 0.710 144 V HN 0.882 nan 8.190 nan 0.000 0.467 145 G N 0.705 109.519 108.800 0.023 0.000 2.055 145 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.160 145 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.160 145 G C -0.876 174.025 174.900 0.001 0.000 1.087 145 G CA -0.201 44.909 45.100 0.016 0.000 1.269 145 G HN 0.809 nan 8.290 nan 0.000 0.461 146 L N 1.759 122.967 121.223 -0.023 0.000 2.264 146 L HA 0.810 5.150 4.340 -0.001 0.000 0.289 146 L C -0.148 176.702 176.870 -0.033 0.000 1.044 146 L CA -0.747 54.057 54.840 -0.059 0.000 0.807 146 L CB 1.534 43.513 42.059 -0.133 0.000 1.192 146 L HN 0.531 nan 8.230 nan 0.000 0.425 147 V N 6.226 126.133 119.914 -0.011 0.000 2.435 147 V HA 0.395 4.514 4.120 -0.001 0.000 0.290 147 V C -0.291 175.845 176.094 0.070 0.000 1.030 147 V CA -0.623 61.710 62.300 0.054 0.000 0.881 147 V CB 1.579 33.399 31.823 -0.005 0.000 0.983 147 V HN 0.730 nan 8.190 nan 0.000 0.445 148 L N 5.651 126.951 121.223 0.128 0.000 2.272 148 L HA 0.842 5.182 4.340 -0.001 0.000 0.289 148 L C 0.150 177.152 176.870 0.221 0.000 1.032 148 L CA 0.010 54.938 54.840 0.148 0.000 0.810 148 L CB 0.891 43.023 42.059 0.121 0.000 1.205 148 L HN 0.712 nan 8.230 nan 0.000 0.422 149 A N 6.606 129.573 122.820 0.245 0.000 2.330 149 A HA 0.836 5.155 4.320 -0.001 0.000 0.327 149 A C -0.790 177.022 177.584 0.380 0.000 1.155 149 A CA -0.466 51.749 52.037 0.297 0.000 0.803 149 A CB 0.593 19.744 19.000 0.251 0.000 1.208 149 A HN 0.706 nan 8.150 nan 0.000 0.477 150 I N 2.513 123.284 120.570 0.336 0.000 2.468 150 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 150 I C 0.310 176.547 176.117 0.199 0.000 1.039 150 I CA -0.320 61.160 61.300 0.299 0.000 1.074 150 I CB 2.220 40.435 38.000 0.357 0.000 1.228 150 I HN 0.703 nan 8.210 nan 0.000 0.436 151 S N 6.688 122.549 115.700 0.268 0.000 2.687 151 S HA 0.736 5.205 4.470 -0.001 0.000 0.283 151 S C -2.674 171.979 174.600 0.088 0.000 1.170 151 S CA -1.340 56.966 58.200 0.178 0.000 1.008 151 S CB 1.708 65.091 63.200 0.304 0.000 1.026 151 S HN 0.329 nan 8.310 nan 0.000 0.541 152 P HA 0.315 nan 4.420 nan 0.000 0.283 152 P C 0.618 177.971 177.300 0.089 0.000 1.278 152 P CA -0.924 62.200 63.100 0.040 0.000 0.834 152 P CB 0.425 32.107 31.700 -0.029 0.000 1.150 153 F N 1.290 121.295 119.950 0.092 0.000 2.293 153 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 153 F C 1.393 177.248 175.800 0.092 0.000 1.086 153 F CA 1.501 59.557 58.000 0.093 0.000 1.375 153 F CB -1.625 37.430 39.000 0.091 0.000 1.045 153 F HN 0.129 nan 8.300 nan 0.000 0.516 154 N N -0.606 117.507 118.700 -0.979 0.000 2.457 154 N HA -0.133 4.606 4.740 -0.001 0.000 0.180 154 N C -0.577 174.347 175.510 -0.977 0.000 1.050 154 N CA 0.838 53.426 53.050 -0.770 0.000 0.906 154 N CB -0.782 37.314 38.487 -0.651 0.000 0.968 154 N HN 0.551 nan 8.380 nan 0.000 0.445 155 Y N -0.427 119.821 120.300 -0.086 0.000 2.640 155 Y HA 0.342 4.891 4.550 -0.001 0.000 0.295 155 Y C -1.933 173.972 175.900 0.009 0.000 1.023 155 Y CA -1.573 56.498 58.100 -0.048 0.000 1.163 155 Y CB 1.630 40.049 38.460 -0.069 0.000 1.145 155 Y HN -0.045 nan 8.280 nan 0.000 0.609 156 P HA -0.115 nan 4.420 nan 0.000 0.219 156 P C 1.169 178.600 177.300 0.219 0.000 1.150 156 P CA 1.207 64.416 63.100 0.181 0.000 0.814 156 P CB 0.877 32.673 31.700 0.160 0.000 0.787 157 V N 0.357 120.356 119.914 0.143 0.000 2.391 157 V HA -0.078 4.041 4.120 -0.001 0.000 0.237 157 V C 2.648 178.778 176.094 0.060 0.000 1.046 157 V CA 1.589 63.952 62.300 0.105 0.000 1.053 157 V CB -1.629 30.241 31.823 0.077 0.000 0.704 157 V HN 0.102 nan 8.190 nan 0.000 0.475 158 N N 0.121 118.867 118.700 0.076 0.000 2.021 158 N HA -0.215 4.525 4.740 -0.001 0.000 0.198 158 N C 1.366 176.885 175.510 0.015 0.000 1.041 158 N CA 1.317 54.391 53.050 0.040 0.000 0.862 158 N CB -0.077 38.450 38.487 0.066 0.000 1.048 158 N HN 0.220 nan 8.380 nan 0.000 0.427 159 L N 0.313 121.573 121.223 0.062 0.000 2.693 159 L HA 0.156 4.495 4.340 -0.001 0.000 0.242 159 L C 1.251 178.146 176.870 0.042 0.000 1.157 159 L CA 0.374 55.236 54.840 0.036 0.000 0.929 159 L CB -0.630 41.466 42.059 0.063 0.000 1.103 159 L HN 0.256 nan 8.230 nan 0.000 0.430 160 A N -1.371 121.443 122.820 -0.011 0.000 1.969 160 A HA 0.331 4.650 4.320 -0.001 0.000 0.205 160 A C 2.204 179.679 177.584 -0.182 0.000 1.364 160 A CA 0.610 52.540 52.037 -0.178 0.000 0.756 160 A CB -0.894 17.811 19.000 -0.491 0.000 0.988 160 A HN 0.315 nan 8.150 nan 0.000 0.490 161 G N 0.651 109.384 108.800 -0.111 0.000 2.450 161 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.220 161 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.220 161 G C 1.802 176.698 174.900 -0.006 0.000 1.130 161 G CA 1.884 46.965 45.100 -0.031 0.000 0.760 161 G HN 0.941 nan 8.290 nan 0.000 0.557 162 S N -0.333 115.360 115.700 -0.012 0.000 2.547 162 S HA 0.069 4.538 4.470 -0.001 0.000 0.235 162 S C 1.882 176.504 174.600 0.035 0.000 0.980 162 S CA 1.367 59.571 58.200 0.007 0.000 0.941 162 S CB -0.040 63.151 63.200 -0.014 0.000 0.763 162 S HN 0.520 nan 8.310 nan 0.000 0.532 163 K N 0.004 120.419 120.400 0.024 0.000 2.367 163 K HA 0.404 4.723 4.320 -0.001 0.000 0.198 163 K C 1.772 178.385 176.600 0.022 0.000 1.132 163 K CA 0.419 56.733 56.287 0.044 0.000 0.941 163 K CB -0.085 32.460 32.500 0.075 0.000 1.052 163 K HN 0.278 nan 8.250 nan 0.000 0.507 164 I N 1.889 122.451 120.570 -0.014 0.000 2.142 164 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 164 I C 2.579 178.726 176.117 0.049 0.000 1.078 164 I CA 1.413 62.702 61.300 -0.018 0.000 1.343 164 I CB -0.408 37.512 38.000 -0.133 0.000 1.046 164 I HN 0.117 nan 8.210 nan 0.000 0.405 165 A N 1.352 124.220 122.820 0.081 0.000 1.865 165 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 165 A C 0.111 177.748 177.584 0.089 0.000 1.191 165 A CA 1.913 54.012 52.037 0.103 0.000 0.623 165 A CB -2.068 16.980 19.000 0.080 0.000 0.826 165 A HN 0.268 nan 8.150 nan 0.000 0.444 166 P HA -0.121 nan 4.420 nan 0.000 0.218 166 P C 1.632 178.961 177.300 0.048 0.000 1.148 166 P CA 1.917 65.053 63.100 0.061 0.000 0.822 166 P CB -0.095 31.639 31.700 0.057 0.000 0.784 167 A N -0.729 122.111 122.820 0.034 0.000 1.872 167 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 167 A C 2.219 179.865 177.584 0.103 0.000 1.187 167 A CA 1.242 53.287 52.037 0.014 0.000 0.614 167 A CB -1.534 17.456 19.000 -0.016 0.000 0.826 167 A HN 0.089 nan 8.150 nan 0.000 0.442 168 L N -0.869 120.453 121.223 0.165 0.000 2.056 168 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 168 L C 2.488 179.584 176.870 0.375 0.000 1.078 168 L CA 1.092 56.144 54.840 0.354 0.000 0.749 168 L CB -0.509 41.748 42.059 0.330 0.000 0.901 168 L HN 0.432 nan 8.230 nan 0.000 0.433 169 I N 0.663 121.364 120.570 0.217 0.000 2.315 169 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 169 I C 2.301 178.476 176.117 0.098 0.000 1.125 169 I CA 1.538 62.922 61.300 0.140 0.000 1.392 169 I CB -0.421 37.651 38.000 0.120 0.000 1.065 169 I HN 0.130 nan 8.210 nan 0.000 0.424 170 A N -0.729 122.161 122.820 0.116 0.000 2.238 170 A HA 0.455 4.775 4.320 -0.001 0.000 0.208 170 A C 1.920 179.482 177.584 -0.038 0.000 1.177 170 A CA 0.726 52.825 52.037 0.104 0.000 0.804 170 A CB -0.812 18.248 19.000 0.100 0.000 0.823 170 A HN 0.858 nan 8.150 nan 0.000 0.482 171 G N -1.059 107.718 108.800 -0.038 0.000 2.201 171 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.212 171 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.212 171 G C 0.072 175.114 174.900 0.237 0.000 0.994 171 G CA -0.028 45.036 45.100 -0.060 0.000 0.644 171 G HN 0.448 nan 8.290 nan 0.000 0.508 172 N N 0.440 119.262 118.700 0.204 0.000 2.399 172 N HA 0.479 5.218 4.740 -0.001 0.000 0.250 172 N C 0.699 176.309 175.510 0.166 0.000 1.272 172 N CA 0.764 53.898 53.050 0.141 0.000 0.928 172 N CB 1.696 40.205 38.487 0.036 0.000 1.158 172 N HN 0.762 nan 8.380 nan 0.000 0.463 173 V N -1.357 118.575 119.914 0.031 0.000 2.975 173 V HA 0.617 4.736 4.120 -0.001 0.000 0.318 173 V C 0.064 176.111 176.094 -0.080 0.000 1.077 173 V CA -0.852 61.387 62.300 -0.101 0.000 1.000 173 V CB 1.937 33.686 31.823 -0.124 0.000 1.066 173 V HN 0.380 nan 8.190 nan 0.000 0.452 174 I N 1.338 121.840 120.570 -0.112 0.000 2.689 174 I HA 0.773 4.942 4.170 -0.001 0.000 0.299 174 I C -0.096 175.946 176.117 -0.124 0.000 1.059 174 I CA -0.608 60.652 61.300 -0.067 0.000 1.055 174 I CB 1.964 39.971 38.000 0.013 0.000 1.243 174 I HN 1.000 nan 8.210 nan 0.000 0.425 175 A N 6.124 128.921 122.820 -0.039 0.000 2.410 175 A HA 0.575 4.894 4.320 -0.001 0.000 0.289 175 A C -1.316 176.313 177.584 0.074 0.000 1.200 175 A CA -0.393 51.638 52.037 -0.011 0.000 0.751 175 A CB 0.653 19.766 19.000 0.187 0.000 1.161 175 A HN 0.438 nan 8.150 nan 0.000 0.459 176 F N 3.002 122.826 119.950 -0.210 0.000 2.427 176 F HA 0.712 5.239 4.527 -0.001 0.000 0.346 176 F C -0.095 175.678 175.800 -0.044 0.000 1.120 176 F CA -1.224 56.718 58.000 -0.096 0.000 1.033 176 F CB 1.751 40.691 39.000 -0.099 0.000 1.126 176 F HN 0.433 nan 8.300 nan 0.000 0.462 177 K N 8.875 129.033 120.400 -0.403 0.000 2.559 177 K HA 0.562 4.882 4.320 -0.001 0.000 0.249 177 K C -3.162 173.099 176.600 -0.565 0.000 0.958 177 K CA -1.979 54.017 56.287 -0.485 0.000 0.901 177 K CB 1.495 33.924 32.500 -0.118 0.000 1.124 177 K HN 0.274 nan 8.250 nan 0.000 0.437 178 P HA 0.325 nan 4.420 nan 0.000 0.279 178 P C -2.686 174.569 177.300 -0.075 0.000 1.282 178 P CA -1.714 61.195 63.100 -0.318 0.000 0.788 178 P CB -0.060 31.488 31.700 -0.253 0.000 1.139 179 P HA 0.112 nan 4.420 nan 0.000 0.277 179 P C 0.703 178.030 177.300 0.046 0.000 1.240 179 P CA 0.068 63.216 63.100 0.079 0.000 0.798 179 P CB 0.228 32.024 31.700 0.159 0.000 0.979 180 T N -0.074 114.504 114.554 0.040 0.000 2.684 180 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 180 T C 0.975 175.690 174.700 0.026 0.000 1.036 180 T CA 1.592 63.704 62.100 0.020 0.000 1.148 180 T CB -0.510 68.370 68.868 0.020 0.000 0.863 180 T HN 0.428 nan 8.240 nan 0.000 0.436 181 Q N 0.951 120.780 119.800 0.048 0.000 2.452 181 Q HA 0.433 4.772 4.340 -0.001 0.000 0.230 181 Q C 0.567 176.630 176.000 0.105 0.000 1.180 181 Q CA 0.296 56.131 55.803 0.053 0.000 0.914 181 Q CB -0.341 28.409 28.738 0.019 0.000 1.408 181 Q HN 0.458 nan 8.270 nan 0.000 0.520 182 G N 1.502 110.342 108.800 0.067 0.000 2.234 182 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.153 182 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.153 182 G C 0.859 175.785 174.900 0.044 0.000 1.013 182 G CA 0.128 45.276 45.100 0.080 0.000 0.712 182 G HN 0.456 nan 8.290 nan 0.000 0.491 183 S N -0.196 115.503 115.700 -0.001 0.000 2.436 183 S HA 0.179 4.648 4.470 -0.001 0.000 0.228 183 S C 2.329 176.883 174.600 -0.077 0.000 1.014 183 S CA 0.997 59.177 58.200 -0.034 0.000 0.950 183 S CB -0.100 63.073 63.200 -0.046 0.000 0.784 183 S HN 0.482 nan 8.310 nan 0.000 0.504 184 I N 0.955 121.425 120.570 -0.166 0.000 2.252 184 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 184 I C 2.262 178.232 176.117 -0.244 0.000 1.102 184 I CA 0.880 61.935 61.300 -0.409 0.000 1.385 184 I CB -0.231 37.443 38.000 -0.544 0.000 1.064 184 I HN 0.195 nan 8.210 nan 0.000 0.414 185 S N 0.571 116.220 115.700 -0.085 0.000 2.402 185 S HA -0.084 4.385 4.470 -0.001 0.000 0.229 185 S C 2.091 176.762 174.600 0.119 0.000 1.021 185 S CA 1.210 59.418 58.200 0.014 0.000 0.974 185 S CB -0.520 62.704 63.200 0.040 0.000 0.800 185 S HN 0.633 nan 8.310 nan 0.000 0.484 186 G N 1.417 110.315 108.800 0.164 0.000 2.422 186 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.218 186 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.218 186 G C 1.220 176.357 174.900 0.394 0.000 1.140 186 G CA 0.411 45.732 45.100 0.368 0.000 0.775 186 G HN 0.454 nan 8.290 nan 0.000 0.545 187 L N -0.210 121.154 121.223 0.234 0.000 2.418 187 L HA 0.225 4.564 4.340 -0.001 0.000 0.218 187 L C 2.583 179.649 176.870 0.327 0.000 1.125 187 L CA -0.002 55.031 54.840 0.322 0.000 0.835 187 L CB -0.124 42.094 42.059 0.266 0.000 0.953 187 L HN 0.164 nan 8.230 nan 0.000 0.454 188 L N -0.567 120.780 121.223 0.206 0.000 2.217 188 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 188 L C 2.404 179.394 176.870 0.201 0.000 1.107 188 L CA 0.540 55.485 54.840 0.175 0.000 0.783 188 L CB -0.158 41.962 42.059 0.102 0.000 0.919 188 L HN 0.273 nan 8.230 nan 0.000 0.442 189 L N 0.011 121.381 121.223 0.245 0.000 2.109 189 L HA -0.010 4.329 4.340 -0.001 0.000 0.207 189 L C 2.570 179.663 176.870 0.370 0.000 1.086 189 L CA 1.748 56.736 54.840 0.247 0.000 0.760 189 L CB -0.576 41.637 42.059 0.257 0.000 0.910 189 L HN 0.090 nan 8.230 nan 0.000 0.437 190 A N -0.726 122.390 122.820 0.493 0.000 1.972 190 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 190 A C 2.216 180.067 177.584 0.444 0.000 1.169 190 A CA 1.808 54.209 52.037 0.607 0.000 0.635 190 A CB -0.629 18.774 19.000 0.672 0.000 0.810 190 A HN 0.603 nan 8.150 nan 0.000 0.446 191 E N -0.451 120.026 120.200 0.462 0.000 2.110 191 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 191 E C 2.277 178.970 176.600 0.155 0.000 0.988 191 E CA 0.944 57.565 56.400 0.368 0.000 0.804 191 E CB -0.234 29.580 29.700 0.190 0.000 0.745 191 E HN 0.640 nan 8.360 nan 0.000 0.458 192 A N 0.246 123.106 122.820 0.067 0.000 1.902 192 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 192 A C 1.832 179.281 177.584 -0.226 0.000 1.181 192 A CA 1.100 53.072 52.037 -0.108 0.000 0.623 192 A CB -0.712 18.159 19.000 -0.216 0.000 0.818 192 A HN 0.226 nan 8.150 nan 0.000 0.443 193 F N 0.087 119.895 119.950 -0.237 0.000 2.234 193 F HA -0.032 4.494 4.527 -0.001 0.000 0.299 193 F C 2.702 178.345 175.800 -0.262 0.000 1.087 193 F CA 0.874 58.661 58.000 -0.355 0.000 1.340 193 F CB -0.259 38.266 39.000 -0.792 0.000 1.031 193 F HN 0.267 nan 8.300 nan 0.000 0.500 194 A N -0.313 122.425 122.820 -0.137 0.000 1.873 194 A HA -0.207 4.112 4.320 -0.001 0.000 0.215 194 A C 2.156 179.749 177.584 0.016 0.000 1.186 194 A CA 1.727 53.631 52.037 -0.222 0.000 0.616 194 A CB -0.791 18.069 19.000 -0.234 0.000 0.823 194 A HN 0.392 nan 8.150 nan 0.000 0.442 195 E N -0.213 120.011 120.200 0.040 0.000 2.106 195 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 195 E C 2.049 178.679 176.600 0.050 0.000 0.984 195 E CA 0.827 57.261 56.400 0.056 0.000 0.806 195 E CB -0.217 29.505 29.700 0.037 0.000 0.750 195 E HN 0.538 nan 8.360 nan 0.000 0.458 196 A N 0.368 123.196 122.820 0.014 0.000 2.070 196 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 196 A C 1.736 179.429 177.584 0.181 0.000 1.159 196 A CA 1.309 53.388 52.037 0.069 0.000 0.656 196 A CB -0.780 18.223 19.000 0.004 0.000 0.800 196 A HN 0.487 nan 8.150 nan 0.000 0.453 197 G N -1.723 107.148 108.800 0.118 0.000 2.212 197 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.255 197 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.255 197 G C -0.208 174.708 174.900 0.026 0.000 1.062 197 G CA 0.133 45.320 45.100 0.145 0.000 0.815 197 G HN 0.379 nan 8.290 nan 0.000 0.497 198 L N 0.626 121.728 121.223 -0.203 0.000 2.439 198 L HA 0.439 4.778 4.340 -0.001 0.000 0.269 198 L C -1.246 175.465 176.870 -0.264 0.000 1.179 198 L CA -1.306 53.180 54.840 -0.591 0.000 0.828 198 L CB 0.035 41.780 42.059 -0.523 0.000 1.106 198 L HN 0.015 nan 8.230 nan 0.000 0.467 199 P HA 0.068 nan 4.420 nan 0.000 0.265 199 P C -0.850 176.384 177.300 -0.110 0.000 1.187 199 P CA -0.312 62.744 63.100 -0.073 0.000 0.766 199 P CB 0.378 32.096 31.700 0.031 0.000 0.820 200 A N 2.884 125.662 122.820 -0.070 0.000 2.567 200 A HA 0.377 4.697 4.320 -0.001 0.000 0.240 200 A C 1.621 179.101 177.584 -0.174 0.000 1.053 200 A CA 0.902 52.860 52.037 -0.131 0.000 0.755 200 A CB -1.338 17.595 19.000 -0.112 0.000 0.978 200 A HN 0.907 nan 8.150 nan 0.000 0.507 201 G N 1.048 109.702 108.800 -0.243 0.000 2.258 201 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.233 201 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.233 201 G C 0.998 175.746 174.900 -0.253 0.000 1.006 201 G CA 0.586 45.536 45.100 -0.251 0.000 0.620 201 G HN 1.248 nan 8.290 nan 0.000 0.511 202 V N -0.277 119.458 119.914 -0.297 0.000 2.358 202 V HA 0.277 4.397 4.120 -0.001 0.000 0.246 202 V C 1.090 176.990 176.094 -0.323 0.000 1.047 202 V CA 2.187 64.203 62.300 -0.474 0.000 1.035 202 V CB -0.244 31.035 31.823 -0.906 0.000 0.658 202 V HN 0.589 nan 8.190 nan 0.000 0.452 203 F N 1.229 120.971 119.950 -0.346 0.000 2.539 203 F HA 0.559 5.085 4.527 -0.001 0.000 0.318 203 F C -0.466 175.258 175.800 -0.127 0.000 1.135 203 F CA -0.816 57.020 58.000 -0.273 0.000 0.915 203 F CB 1.125 39.911 39.000 -0.357 0.000 1.176 203 F HN 0.032 nan 8.300 nan 0.000 0.440 204 N N 2.676 120.844 118.700 -0.887 0.000 2.525 204 N HA 0.475 5.214 4.740 -0.001 0.000 0.270 204 N C -1.482 173.598 175.510 -0.717 0.000 1.321 204 N CA -0.764 51.889 53.050 -0.662 0.000 0.797 204 N CB 2.316 40.560 38.487 -0.406 0.000 1.529 204 N HN 0.571 nan 8.380 nan 0.000 0.491 205 T N -1.999 112.314 114.554 -0.401 0.000 2.924 205 T HA 0.767 5.116 4.350 -0.001 0.000 0.291 205 T C -0.277 174.306 174.700 -0.196 0.000 1.045 205 T CA -0.651 61.291 62.100 -0.263 0.000 1.015 205 T CB 1.247 70.057 68.868 -0.097 0.000 1.103 205 T HN 0.364 nan 8.240 nan 0.000 0.496 206 I N 1.787 122.232 120.570 -0.208 0.000 2.647 206 I HA 0.589 4.758 4.170 -0.001 0.000 0.295 206 I C -0.303 175.726 176.117 -0.146 0.000 1.078 206 I CA -0.856 60.350 61.300 -0.157 0.000 1.048 206 I CB 2.663 40.577 38.000 -0.145 0.000 1.239 206 I HN 1.048 nan 8.210 nan 0.000 0.421 207 T N 1.215 115.717 114.554 -0.087 0.000 2.933 207 T HA 0.915 5.264 4.350 -0.001 0.000 0.305 207 T C -0.477 174.202 174.700 -0.036 0.000 1.092 207 T CA -0.796 61.266 62.100 -0.064 0.000 1.008 207 T CB 2.234 71.082 68.868 -0.034 0.000 1.102 207 T HN 1.175 nan 8.240 nan 0.000 0.469 208 G N 1.290 110.075 108.800 -0.025 0.000 2.350 208 G HA2 0.350 4.309 3.960 -0.001 0.000 0.305 208 G HA3 0.350 4.309 3.960 -0.001 0.000 0.305 208 G C -1.537 173.364 174.900 0.001 0.000 1.479 208 G CA -1.308 43.785 45.100 -0.011 0.000 0.949 208 G HN 0.824 nan 8.290 nan 0.000 0.651 209 R N 0.361 120.866 120.500 0.009 0.000 2.370 209 R HA 0.350 4.689 4.340 -0.001 0.000 0.309 209 R C 1.791 178.109 176.300 0.031 0.000 1.059 209 R CA 0.527 56.639 56.100 0.020 0.000 0.981 209 R CB 0.992 31.303 30.300 0.019 0.000 0.972 209 R HN 0.785 nan 8.270 nan 0.000 0.437 210 G N 1.379 110.206 108.800 0.045 0.000 2.475 210 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.220 210 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.220 210 G C 1.383 176.314 174.900 0.052 0.000 1.125 210 G CA 1.139 46.277 45.100 0.062 0.000 0.755 210 G HN 0.660 nan 8.290 nan 0.000 0.565 211 S N -0.515 115.210 115.700 0.041 0.000 2.547 211 S HA 0.079 4.548 4.470 -0.001 0.000 0.235 211 S C 1.712 176.328 174.600 0.026 0.000 0.980 211 S CA 1.501 59.719 58.200 0.031 0.000 0.941 211 S CB 0.011 63.224 63.200 0.023 0.000 0.763 211 S HN 0.609 nan 8.310 nan 0.000 0.532 212 E N 0.368 120.584 120.200 0.028 0.000 2.406 212 E HA 0.290 4.639 4.350 -0.001 0.000 0.204 212 E C 1.609 178.227 176.600 0.030 0.000 0.820 212 E CA 0.653 57.065 56.400 0.020 0.000 1.136 212 E CB 0.285 29.990 29.700 0.008 0.000 1.129 212 E HN 0.754 nan 8.360 nan 0.000 0.530 213 I N -2.915 117.681 120.570 0.042 0.000 4.082 213 I HA 0.435 4.604 4.170 -0.001 0.000 0.337 213 I C 1.772 177.968 176.117 0.132 0.000 1.352 213 I CA -0.037 61.309 61.300 0.077 0.000 1.097 213 I CB 0.546 38.570 38.000 0.041 0.000 1.048 213 I HN -0.020 nan 8.210 nan 0.000 0.393 214 G N 1.814 110.670 108.800 0.094 0.000 2.459 214 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 214 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 214 G C 1.063 176.018 174.900 0.092 0.000 1.183 214 G CA 1.459 46.614 45.100 0.091 0.000 0.776 214 G HN 0.347 nan 8.290 nan 0.000 0.552 215 D N -0.925 119.524 120.400 0.082 0.000 2.178 215 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 215 D C 1.891 178.247 176.300 0.095 0.000 0.980 215 D CA 0.619 54.657 54.000 0.062 0.000 0.842 215 D CB -0.278 40.553 40.800 0.053 0.000 0.948 215 D HN 0.394 nan 8.370 nan 0.000 0.472 216 Y N 1.675 122.002 120.300 0.046 0.000 2.114 216 Y HA -0.156 4.394 4.550 -0.001 0.000 0.284 216 Y C 2.187 178.179 175.900 0.154 0.000 1.143 216 Y CA 1.460 59.606 58.100 0.077 0.000 1.135 216 Y CB -0.370 38.125 38.460 0.059 0.000 0.980 216 Y HN 0.038 nan 8.280 nan 0.000 0.499 217 I N -2.483 118.206 120.570 0.197 0.000 2.454 217 I HA -0.142 4.027 4.170 -0.001 0.000 0.254 217 I C 1.639 177.869 176.117 0.188 0.000 1.156 217 I CA 1.341 62.776 61.300 0.225 0.000 1.433 217 I CB -0.798 37.329 38.000 0.211 0.000 1.082 217 I HN 0.084 nan 8.210 nan 0.000 0.432 218 V N 1.622 121.587 119.914 0.086 0.000 2.535 218 V HA -0.092 4.028 4.120 -0.001 0.000 0.246 218 V C 2.360 178.447 176.094 -0.013 0.000 1.045 218 V CA 1.605 63.924 62.300 0.031 0.000 1.058 218 V CB -0.546 31.273 31.823 -0.007 0.000 0.689 218 V HN 0.405 nan 8.190 nan 0.000 0.461 219 E N -1.152 119.024 120.200 -0.040 0.000 2.358 219 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 219 E C 0.860 177.394 176.600 -0.110 0.000 1.010 219 E CA -0.086 56.267 56.400 -0.079 0.000 0.856 219 E CB -0.061 29.586 29.700 -0.088 0.000 0.795 219 E HN 0.533 nan 8.360 nan 0.000 0.504 220 H N 1.946 120.894 119.070 -0.204 0.000 3.187 220 H HA -0.053 4.502 4.556 -0.001 0.000 0.286 220 H C 0.987 176.222 175.328 -0.155 0.000 0.944 220 H CA 0.482 56.413 56.048 -0.197 0.000 1.429 220 H CB 0.724 30.454 29.762 -0.054 0.000 1.483 220 H HN 0.071 nan 8.280 nan 0.000 0.555 221 Q N 3.946 123.701 119.800 -0.075 0.000 2.439 221 Q HA -0.050 4.289 4.340 -0.001 0.000 0.211 221 Q C 1.887 177.916 176.000 0.048 0.000 0.978 221 Q CA 0.979 56.770 55.803 -0.019 0.000 0.897 221 Q CB -0.122 28.576 28.738 -0.068 0.000 0.956 221 Q HN 0.728 nan 8.270 nan 0.000 0.483 222 A N -0.261 122.689 122.820 0.217 0.000 2.119 222 A HA 0.046 4.365 4.320 -0.001 0.000 0.216 222 A C 0.911 178.357 177.584 -0.231 0.000 1.152 222 A CA 0.098 52.130 52.037 -0.010 0.000 0.708 222 A CB 0.254 19.215 19.000 -0.066 0.000 0.805 222 A HN 0.108 nan 8.150 nan 0.000 0.460 223 V N 1.473 121.221 119.914 -0.278 0.000 2.488 223 V HA 0.067 4.186 4.120 -0.001 0.000 0.277 223 V C 0.521 176.553 176.094 -0.104 0.000 1.046 223 V CA 0.124 62.252 62.300 -0.288 0.000 0.986 223 V CB 0.688 32.341 31.823 -0.283 0.000 0.989 223 V HN 0.576 nan 8.190 nan 0.000 0.475 224 N N 3.135 121.809 118.700 -0.043 0.000 2.356 224 N HA 0.251 4.990 4.740 -0.001 0.000 0.178 224 N C -0.466 175.137 175.510 0.156 0.000 1.075 224 N CA 0.202 53.276 53.050 0.040 0.000 0.889 224 N CB 0.521 39.037 38.487 0.048 0.000 0.999 224 N HN 0.587 nan 8.380 nan 0.000 0.464 225 F N 0.456 120.383 119.950 -0.038 0.000 2.650 225 F HA 0.464 4.991 4.527 -0.001 0.000 0.310 225 F C -2.073 173.733 175.800 0.010 0.000 1.112 225 F CA -1.145 56.853 58.000 -0.003 0.000 0.986 225 F CB 1.226 40.236 39.000 0.016 0.000 1.285 225 F HN -0.285 nan 8.300 nan 0.000 0.440 226 I N 4.544 125.100 120.570 -0.024 0.000 2.410 226 I HA 0.332 4.501 4.170 -0.001 0.000 0.286 226 I C -0.820 175.399 176.117 0.170 0.000 1.009 226 I CA -0.303 61.061 61.300 0.107 0.000 1.111 226 I CB 1.798 39.797 38.000 -0.002 0.000 1.262 226 I HN 0.554 nan 8.210 nan 0.000 0.443 227 N N 6.323 125.256 118.700 0.387 0.000 2.469 227 N HA 0.517 5.257 4.740 -0.001 0.000 0.253 227 N C -1.473 174.253 175.510 0.361 0.000 0.970 227 N CA -0.475 52.818 53.050 0.405 0.000 0.940 227 N CB 1.007 39.741 38.487 0.411 0.000 1.128 227 N HN 0.470 nan 8.380 nan 0.000 0.503 228 F N 2.419 122.461 119.950 0.152 0.000 2.551 228 F HA 0.538 5.064 4.527 -0.001 0.000 0.316 228 F C -1.074 174.808 175.800 0.136 0.000 1.089 228 F CA -0.317 57.763 58.000 0.134 0.000 0.915 228 F CB 2.079 41.136 39.000 0.094 0.000 1.186 228 F HN 0.138 nan 8.300 nan 0.000 0.456 229 T N 4.119 118.227 114.554 -0.743 0.000 2.881 229 T HA 0.761 5.111 4.350 -0.001 0.000 0.291 229 T C -0.279 173.803 174.700 -1.030 0.000 0.990 229 T CA -0.257 61.496 62.100 -0.578 0.000 0.976 229 T CB 1.135 69.900 68.868 -0.172 0.000 0.970 229 T HN 1.147 nan 8.240 nan 0.000 0.438 230 G N 1.871 110.226 108.800 -0.741 0.000 2.392 230 G HA2 0.470 4.429 3.960 -0.001 0.000 0.260 230 G HA3 0.470 4.429 3.960 -0.001 0.000 0.260 230 G C -0.584 174.336 174.900 0.034 0.000 1.226 230 G CA -0.220 44.651 45.100 -0.382 0.000 0.913 230 G HN 0.931 nan 8.290 nan 0.000 0.483 231 S N -0.506 115.306 115.700 0.187 0.000 2.585 231 S HA 0.438 4.907 4.470 -0.001 0.000 0.273 231 S C 1.379 176.123 174.600 0.240 0.000 1.339 231 S CA 1.077 59.368 58.200 0.152 0.000 1.028 231 S CB 1.276 64.527 63.200 0.085 0.000 0.906 231 S HN 0.825 nan 8.310 nan 0.000 0.528 232 T N 2.717 117.378 114.554 0.178 0.000 2.746 232 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 232 T C 2.099 176.852 174.700 0.089 0.000 1.039 232 T CA 1.672 63.868 62.100 0.161 0.000 1.142 232 T CB -1.159 67.811 68.868 0.170 0.000 0.866 232 T HN 0.877 nan 8.240 nan 0.000 0.444 233 G N 1.899 110.738 108.800 0.065 0.000 2.469 233 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 233 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 233 G C 1.403 176.298 174.900 -0.008 0.000 1.150 233 G CA 0.610 45.722 45.100 0.020 0.000 0.763 233 G HN 0.402 nan 8.290 nan 0.000 0.561 234 I N 1.670 122.247 120.570 0.012 0.000 2.500 234 I HA 0.006 4.176 4.170 -0.001 0.000 0.252 234 I C 2.996 178.928 176.117 -0.310 0.000 1.142 234 I CA 1.045 62.283 61.300 -0.103 0.000 1.451 234 I CB -1.551 36.450 38.000 0.001 0.000 1.093 234 I HN 0.220 nan 8.210 nan 0.000 0.430 235 G N 0.978 109.674 108.800 -0.173 0.000 2.421 235 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 235 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 235 G C 1.498 176.311 174.900 -0.144 0.000 1.171 235 G CA 0.327 45.309 45.100 -0.196 0.000 0.775 235 G HN 0.364 nan 8.290 nan 0.000 0.543 236 E N 0.359 120.514 120.200 -0.074 0.000 2.058 236 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 236 E C 2.557 179.103 176.600 -0.091 0.000 0.997 236 E CA 0.602 56.964 56.400 -0.064 0.000 0.801 236 E CB -0.261 29.413 29.700 -0.043 0.000 0.746 236 E HN 0.351 nan 8.360 nan 0.000 0.450 237 R N 0.512 120.945 120.500 -0.111 0.000 2.103 237 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 237 R C 2.597 178.815 176.300 -0.137 0.000 1.132 237 R CA 1.423 57.455 56.100 -0.112 0.000 0.925 237 R CB -0.483 29.746 30.300 -0.119 0.000 0.842 237 R HN 0.182 nan 8.270 nan 0.000 0.430 238 I N -0.237 120.204 120.570 -0.215 0.000 2.194 238 I HA -0.235 3.935 4.170 -0.001 0.000 0.246 238 I C 2.496 178.523 176.117 -0.151 0.000 1.093 238 I CA 1.524 62.694 61.300 -0.216 0.000 1.355 238 I CB -0.895 36.887 38.000 -0.364 0.000 1.046 238 I HN 0.418 nan 8.210 nan 0.000 0.413 239 G N 0.756 109.474 108.800 -0.136 0.000 2.469 239 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 239 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 239 G C 1.808 176.657 174.900 -0.085 0.000 1.136 239 G CA 0.807 45.848 45.100 -0.099 0.000 0.759 239 G HN 0.335 nan 8.290 nan 0.000 0.562 240 K N -0.650 119.702 120.400 -0.080 0.000 2.076 240 K HA 0.199 4.519 4.320 -0.001 0.000 0.204 240 K C 2.616 179.176 176.600 -0.066 0.000 1.051 240 K CA 0.525 56.773 56.287 -0.065 0.000 0.949 240 K CB -0.140 32.326 32.500 -0.057 0.000 0.726 240 K HN 0.269 nan 8.250 nan 0.000 0.443 241 M N 0.058 119.613 119.600 -0.074 0.000 2.549 241 M HA -0.073 4.406 4.480 -0.001 0.000 0.260 241 M C 1.957 178.214 176.300 -0.072 0.000 1.076 241 M CA 0.780 56.040 55.300 -0.068 0.000 1.090 241 M CB -0.005 32.553 32.600 -0.070 0.000 1.418 241 M HN 0.136 nan 8.290 nan 0.000 0.486 242 A N 0.312 123.082 122.820 -0.083 0.000 2.067 242 A HA 0.330 4.650 4.320 -0.001 0.000 0.217 242 A C 1.701 179.240 177.584 -0.075 0.000 1.156 242 A CA 1.159 53.143 52.037 -0.088 0.000 0.683 242 A CB -0.681 18.251 19.000 -0.113 0.000 0.808 242 A HN 0.561 nan 8.150 nan 0.000 0.455 243 G N 0.157 108.918 108.800 -0.065 0.000 2.565 243 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.295 243 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.295 243 G C 0.807 175.675 174.900 -0.053 0.000 1.165 243 G CA 0.797 45.865 45.100 -0.054 0.000 0.977 243 G HN 0.939 nan 8.290 nan 0.000 0.546 244 M N 0.358 119.930 119.600 -0.046 0.000 2.383 244 M HA 0.445 4.924 4.480 -0.001 0.000 0.247 244 M C 0.969 177.240 176.300 -0.048 0.000 1.117 244 M CA -0.058 55.217 55.300 -0.042 0.000 0.995 244 M CB 0.355 32.937 32.600 -0.029 0.000 1.480 244 M HN 0.251 nan 8.290 nan 0.000 0.485 245 R N 3.007 123.470 120.500 -0.062 0.000 2.594 245 R HA 0.309 4.648 4.340 -0.001 0.000 0.272 245 R C -2.225 173.994 176.300 -0.134 0.000 1.074 245 R CA -1.394 54.661 56.100 -0.073 0.000 1.105 245 R CB 0.048 30.304 30.300 -0.074 0.000 1.008 245 R HN 0.048 nan 8.270 nan 0.000 0.472 246 P HA 0.145 nan 4.420 nan 0.000 0.275 246 P C -0.626 176.200 177.300 -0.789 0.000 1.227 246 P CA 0.072 62.969 63.100 -0.337 0.000 0.781 246 P CB 0.603 32.221 31.700 -0.137 0.000 0.906 247 I N -1.778 118.359 120.570 -0.722 0.000 3.102 247 I HA 0.619 4.788 4.170 -0.001 0.000 0.310 247 I C -0.994 174.901 176.117 -0.371 0.000 1.246 247 I CA -1.528 59.366 61.300 -0.677 0.000 0.979 247 I CB 2.473 40.298 38.000 -0.292 0.000 1.267 247 I HN 0.088 nan 8.210 nan 0.000 0.451 248 M N 4.311 123.846 119.600 -0.109 0.000 2.165 248 M HA 0.531 5.011 4.480 -0.001 0.000 0.283 248 M C -1.724 174.679 176.300 0.172 0.000 0.978 248 M CA -0.316 55.054 55.300 0.116 0.000 0.948 248 M CB 2.333 35.121 32.600 0.314 0.000 1.599 248 M HN 0.495 nan 8.290 nan 0.000 0.450 249 L N 3.177 124.492 121.223 0.154 0.000 2.341 249 L HA 0.553 4.893 4.340 -0.001 0.000 0.278 249 L C -0.249 176.733 176.870 0.188 0.000 1.005 249 L CA -0.643 54.337 54.840 0.234 0.000 0.818 249 L CB 1.883 44.062 42.059 0.200 0.000 1.259 249 L HN 0.612 nan 8.230 nan 0.000 0.418 250 E N 5.011 125.333 120.200 0.204 0.000 2.149 250 E HA 0.493 4.842 4.350 -0.001 0.000 0.255 250 E C -0.800 175.886 176.600 0.144 0.000 0.888 250 E CA -0.314 56.182 56.400 0.160 0.000 0.742 250 E CB 1.868 31.692 29.700 0.207 0.000 1.164 250 E HN 0.467 nan 8.360 nan 0.000 0.422 251 L N 0.468 121.782 121.223 0.152 0.000 2.849 251 L HA 0.571 4.911 4.340 -0.001 0.000 0.230 251 L C 1.186 178.134 176.870 0.130 0.000 1.589 251 L CA -1.123 53.818 54.840 0.169 0.000 1.664 251 L CB 0.064 42.250 42.059 0.212 0.000 2.392 251 L HN 0.439 nan 8.230 nan 0.000 0.586 252 G N -1.333 107.560 108.800 0.156 0.000 2.699 252 G HA2 0.452 4.411 3.960 -0.001 0.000 0.246 252 G HA3 0.452 4.411 3.960 -0.001 0.000 0.246 252 G C -0.421 174.389 174.900 -0.150 0.000 1.219 252 G CA 0.340 45.438 45.100 -0.003 0.000 0.866 252 G HN 0.775 nan 8.290 nan 0.000 0.572 253 G N -1.119 107.406 108.800 -0.458 0.000 2.718 253 G HA2 0.513 4.473 3.960 -0.001 0.000 0.295 253 G HA3 0.513 4.473 3.960 -0.001 0.000 0.295 253 G C -0.942 173.675 174.900 -0.472 0.000 1.421 253 G CA -0.659 44.231 45.100 -0.350 0.000 0.902 253 G HN 0.632 nan 8.290 nan 0.000 0.501 254 K N 1.219 121.489 120.400 -0.216 0.000 3.350 254 K HA 0.261 4.580 4.320 -0.001 0.000 0.181 254 K C -0.600 176.016 176.600 0.025 0.000 1.064 254 K CA -0.529 55.720 56.287 -0.065 0.000 0.839 254 K CB -0.106 32.464 32.500 0.117 0.000 0.819 254 K HN 0.403 nan 8.250 nan 0.000 0.523 255 D N 1.263 121.669 120.400 0.010 0.000 2.583 255 D HA -0.062 4.577 4.640 -0.001 0.000 0.232 255 D C -0.028 176.286 176.300 0.023 0.000 1.128 255 D CA 0.748 54.766 54.000 0.029 0.000 0.859 255 D CB 0.850 41.666 40.800 0.027 0.000 1.169 255 D HN 0.496 nan 8.370 nan 0.000 0.481 256 S N 0.302 116.023 115.700 0.035 0.000 2.549 256 S HA 0.728 5.197 4.470 -0.001 0.000 0.297 256 S C -0.459 174.174 174.600 0.055 0.000 1.115 256 S CA -1.055 57.162 58.200 0.029 0.000 1.059 256 S CB 2.111 65.326 63.200 0.025 0.000 1.046 256 S HN 0.446 nan 8.310 nan 0.000 0.506 257 A N 3.421 126.287 122.820 0.078 0.000 2.328 257 A HA 0.606 4.926 4.320 -0.001 0.000 0.318 257 A C -0.170 177.507 177.584 0.154 0.000 1.347 257 A CA -0.817 51.324 52.037 0.172 0.000 0.842 257 A CB -0.177 18.961 19.000 0.229 0.000 1.148 257 A HN 0.881 nan 8.150 nan 0.000 0.499 258 I N 3.091 123.743 120.570 0.135 0.000 2.337 258 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 258 I C -0.524 175.697 176.117 0.174 0.000 1.046 258 I CA -0.292 61.070 61.300 0.103 0.000 1.324 258 I CB 1.321 39.349 38.000 0.046 0.000 1.409 258 I HN 0.252 nan 8.210 nan 0.000 0.494 259 V N 7.889 127.886 119.914 0.138 0.000 2.313 259 V HA 0.339 4.458 4.120 -0.001 0.000 0.278 259 V C 0.445 176.592 176.094 0.089 0.000 1.017 259 V CA -0.501 61.885 62.300 0.144 0.000 0.823 259 V CB 1.120 32.980 31.823 0.062 0.000 1.010 259 V HN 0.530 nan 8.190 nan 0.000 0.443 260 L N 2.999 124.280 121.223 0.097 0.000 2.479 260 L HA 0.387 4.726 4.340 -0.001 0.000 0.249 260 L C 1.538 178.445 176.870 0.062 0.000 1.178 260 L CA -0.360 54.521 54.840 0.067 0.000 0.811 260 L CB 0.684 42.781 42.059 0.063 0.000 1.187 260 L HN 0.595 nan 8.230 nan 0.000 0.480 261 E N 0.299 120.528 120.200 0.049 0.000 2.409 261 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 261 E C 0.222 176.850 176.600 0.047 0.000 1.024 261 E CA 0.752 57.177 56.400 0.042 0.000 0.861 261 E CB 0.030 29.750 29.700 0.034 0.000 0.788 261 E HN 0.578 nan 8.360 nan 0.000 0.521 262 D N -0.072 120.364 120.400 0.060 0.000 2.463 262 D HA 0.117 4.756 4.640 -0.001 0.000 0.224 262 D C 0.169 176.518 176.300 0.083 0.000 1.174 262 D CA -0.266 53.773 54.000 0.065 0.000 0.829 262 D CB 0.010 40.851 40.800 0.068 0.000 0.993 262 D HN -0.033 nan 8.370 nan 0.000 0.497 263 A N 0.527 123.401 122.820 0.089 0.000 2.332 263 A HA 0.280 4.600 4.320 -0.001 0.000 0.258 263 A C 0.093 177.728 177.584 0.086 0.000 1.087 263 A CA -0.488 51.620 52.037 0.117 0.000 0.802 263 A CB 0.513 19.599 19.000 0.143 0.000 1.042 263 A HN 0.132 nan 8.150 nan 0.000 0.489 264 D N 2.101 122.562 120.400 0.102 0.000 2.422 264 D HA 0.205 4.844 4.640 -0.001 0.000 0.227 264 D C 1.004 177.320 176.300 0.027 0.000 1.190 264 D CA -0.121 53.919 54.000 0.067 0.000 0.905 264 D CB 0.054 40.906 40.800 0.087 0.000 1.034 264 D HN 0.428 nan 8.370 nan 0.000 0.507 265 L N 2.635 123.859 121.223 0.001 0.000 2.079 265 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 265 L C 2.173 179.008 176.870 -0.057 0.000 1.081 265 L CA 1.125 55.941 54.840 -0.041 0.000 0.752 265 L CB -0.329 41.714 42.059 -0.027 0.000 0.896 265 L HN 0.403 nan 8.230 nan 0.000 0.433 266 E N 1.093 121.277 120.200 -0.026 0.000 2.072 266 E HA -0.225 4.124 4.350 -0.001 0.000 0.190 266 E C 2.147 178.730 176.600 -0.029 0.000 0.982 266 E CA 1.105 57.490 56.400 -0.025 0.000 0.803 266 E CB -0.264 29.433 29.700 -0.006 0.000 0.755 266 E HN 0.454 nan 8.360 nan 0.000 0.453 267 L N -0.161 121.059 121.223 -0.006 0.000 2.141 267 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 267 L C 1.932 178.775 176.870 -0.044 0.000 1.094 267 L CA 1.848 56.701 54.840 0.022 0.000 0.763 267 L CB -0.479 41.632 42.059 0.085 0.000 0.908 267 L HN 0.143 nan 8.230 nan 0.000 0.437 268 T N 0.224 114.672 114.554 -0.177 0.000 2.777 268 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 268 T C 1.982 176.406 174.700 -0.460 0.000 1.040 268 T CA 1.189 62.916 62.100 -0.621 0.000 1.141 268 T CB -0.328 68.153 68.868 -0.645 0.000 0.868 268 T HN 0.561 nan 8.240 nan 0.000 0.444 269 A N 1.913 124.594 122.820 -0.232 0.000 1.902 269 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 269 A C 2.250 179.786 177.584 -0.081 0.000 1.181 269 A CA 1.507 53.462 52.037 -0.136 0.000 0.623 269 A CB -0.399 18.554 19.000 -0.079 0.000 0.818 269 A HN 0.446 nan 8.150 nan 0.000 0.443 270 K N -0.465 119.900 120.400 -0.058 0.000 2.103 270 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 270 K C 1.748 178.353 176.600 0.008 0.000 1.052 270 K CA 1.091 57.371 56.287 -0.011 0.000 0.945 270 K CB -0.208 32.295 32.500 0.004 0.000 0.722 270 K HN 0.440 nan 8.250 nan 0.000 0.443 271 N N 1.166 119.864 118.700 -0.003 0.000 2.106 271 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 271 N C 1.970 177.507 175.510 0.046 0.000 1.029 271 N CA 1.039 54.129 53.050 0.067 0.000 0.848 271 N CB -0.063 38.557 38.487 0.222 0.000 1.007 271 N HN 0.097 nan 8.380 nan 0.000 0.423 272 I N 1.405 121.951 120.570 -0.040 0.000 2.208 272 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 272 I C 2.161 178.299 176.117 0.035 0.000 1.097 272 I CA 0.728 62.014 61.300 -0.023 0.000 1.363 272 I CB -0.097 37.849 38.000 -0.089 0.000 1.051 272 I HN 0.107 nan 8.210 nan 0.000 0.413 273 I N 0.758 121.379 120.570 0.086 0.000 2.179 273 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 273 I C 2.803 179.048 176.117 0.214 0.000 1.088 273 I CA 1.787 63.224 61.300 0.230 0.000 1.357 273 I CB -1.434 36.654 38.000 0.147 0.000 1.051 273 I HN 0.206 nan 8.210 nan 0.000 0.409 274 A N 0.772 123.657 122.820 0.109 0.000 1.865 274 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 274 A C 2.473 180.092 177.584 0.059 0.000 1.191 274 A CA 2.081 54.168 52.037 0.083 0.000 0.623 274 A CB -1.392 17.640 19.000 0.053 0.000 0.826 274 A HN 0.434 nan 8.150 nan 0.000 0.444 275 G N -1.166 107.651 108.800 0.028 0.000 2.421 275 G HA2 0.139 4.098 3.960 -0.001 0.000 0.217 275 G HA3 0.139 4.098 3.960 -0.001 0.000 0.217 275 G C 1.628 176.488 174.900 -0.067 0.000 1.143 275 G CA 1.265 46.359 45.100 -0.011 0.000 0.784 275 G HN 0.775 nan 8.290 nan 0.000 0.541 276 A N 0.363 123.105 122.820 -0.129 0.000 1.898 276 A HA 0.309 4.628 4.320 -0.001 0.000 0.214 276 A C 1.789 179.061 177.584 -0.521 0.000 1.183 276 A CA 0.806 52.618 52.037 -0.376 0.000 0.622 276 A CB -0.285 18.372 19.000 -0.573 0.000 0.824 276 A HN 0.280 nan 8.150 nan 0.000 0.444 277 F N 0.496 120.440 119.950 -0.010 0.000 2.727 277 F HA 0.295 4.821 4.527 -0.001 0.000 0.302 277 F C 1.601 177.403 175.800 0.005 0.000 1.097 277 F CA -0.416 57.578 58.000 -0.010 0.000 1.330 277 F CB -0.271 38.725 39.000 -0.007 0.000 1.084 277 F HN 0.178 nan 8.300 nan 0.000 0.578 278 G N -0.686 108.179 108.800 0.109 0.000 2.305 278 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.243 278 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.243 278 G C -0.058 174.936 174.900 0.157 0.000 1.288 278 G CA -0.016 45.155 45.100 0.118 0.000 0.901 278 G HN 0.402 nan 8.290 nan 0.000 0.516 279 Y N 1.850 122.150 120.300 0.001 0.000 3.305 279 Y HA -0.327 4.222 4.550 -0.001 0.000 0.212 279 Y C 1.322 177.198 175.900 -0.039 0.000 1.248 279 Y CA 0.661 58.744 58.100 -0.030 0.000 1.359 279 Y CB -1.863 36.552 38.460 -0.076 0.000 1.407 279 Y HN 1.135 nan 8.280 nan 0.000 0.572 280 S N -1.653 114.094 115.700 0.079 0.000 3.521 280 S HA -0.131 4.338 4.470 -0.001 0.000 0.328 280 S C 1.527 176.065 174.600 -0.103 0.000 1.165 280 S CA 1.550 59.756 58.200 0.010 0.000 0.941 280 S CB -1.655 61.522 63.200 -0.038 0.000 0.951 280 S HN 2.374 nan 8.310 nan 0.000 0.539 281 G N 0.141 108.859 108.800 -0.137 0.000 2.162 281 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 281 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 281 G C -0.043 174.541 174.900 -0.526 0.000 0.976 281 G CA 0.527 45.475 45.100 -0.253 0.000 0.655 281 G HN 0.687 nan 8.290 nan 0.000 0.533 282 Q N 0.056 119.433 119.800 -0.706 0.000 2.938 282 Q HA 0.347 4.686 4.340 -0.001 0.000 0.343 282 Q C 0.649 176.042 176.000 -1.011 0.000 1.185 282 Q CA 0.129 55.107 55.803 -1.374 0.000 0.939 282 Q CB 0.231 28.286 28.738 -1.139 0.000 1.480 282 Q HN 0.492 nan 8.270 nan 0.000 0.442 283 R N -0.517 119.584 120.500 -0.666 0.000 2.628 283 R HA 0.196 4.535 4.340 -0.001 0.000 0.288 283 R C 0.828 177.165 176.300 0.063 0.000 0.980 283 R CA -0.431 55.620 56.100 -0.081 0.000 0.891 283 R CB 1.069 31.388 30.300 0.033 0.000 1.188 283 R HN 0.436 nan 8.270 nan 0.000 0.450 284 C N -0.706 118.738 119.300 0.241 0.000 2.453 284 C HA -0.021 4.438 4.460 -0.001 0.000 0.277 284 C C 1.405 176.473 174.990 0.131 0.000 1.262 284 C CA 0.474 59.636 59.018 0.240 0.000 1.718 284 C CB -0.938 26.936 27.740 0.223 0.000 2.031 284 C HN 0.783 nan 8.230 nan 0.000 0.480 285 T N 0.242 114.857 114.554 0.103 0.000 2.875 285 T HA 0.669 5.019 4.350 -0.001 0.000 0.307 285 T C -0.430 174.280 174.700 0.018 0.000 1.013 285 T CA 0.590 62.739 62.100 0.081 0.000 0.970 285 T CB 0.358 69.277 68.868 0.086 0.000 0.986 285 T HN 1.267 nan 8.240 nan 0.000 0.536 286 A N 2.937 125.759 122.820 0.005 0.000 2.566 286 A HA 0.603 4.922 4.320 -0.001 0.000 0.297 286 A C -0.397 177.165 177.584 -0.038 0.000 1.059 286 A CA -0.904 51.112 52.037 -0.034 0.000 0.691 286 A CB 1.373 20.334 19.000 -0.065 0.000 1.282 286 A HN 0.648 nan 8.150 nan 0.000 0.401 287 V N 3.191 123.079 119.914 -0.044 0.000 2.434 287 V HA 0.043 4.162 4.120 -0.001 0.000 0.281 287 V C 1.013 177.058 176.094 -0.081 0.000 1.005 287 V CA 1.004 63.285 62.300 -0.033 0.000 1.089 287 V CB 0.311 32.127 31.823 -0.013 0.000 0.978 287 V HN 0.896 nan 8.190 nan 0.000 0.474 288 K N 5.045 125.411 120.400 -0.058 0.000 2.374 288 K HA 0.257 4.577 4.320 -0.001 0.000 0.202 288 K C 0.359 176.919 176.600 -0.066 0.000 1.040 288 K CA -0.143 56.101 56.287 -0.072 0.000 1.085 288 K CB 0.511 32.985 32.500 -0.042 0.000 0.873 288 K HN 0.790 nan 8.250 nan 0.000 0.539 289 R N -0.975 119.492 120.500 -0.056 0.000 2.647 289 R HA 0.221 4.560 4.340 -0.001 0.000 0.260 289 R C -1.625 174.651 176.300 -0.039 0.000 1.154 289 R CA -0.690 55.370 56.100 -0.066 0.000 1.029 289 R CB 0.697 30.935 30.300 -0.104 0.000 1.262 289 R HN -0.230 nan 8.270 nan 0.000 0.437 290 V N 4.732 124.625 119.914 -0.036 0.000 2.370 290 V HA 0.374 4.494 4.120 -0.001 0.000 0.279 290 V C 0.089 176.172 176.094 -0.018 0.000 1.029 290 V CA -0.689 61.604 62.300 -0.013 0.000 0.870 290 V CB 1.363 33.177 31.823 -0.015 0.000 0.984 290 V HN 0.589 nan 8.190 nan 0.000 0.451 291 L N 6.180 127.403 121.223 0.000 0.000 2.335 291 L HA 0.570 4.909 4.340 -0.001 0.000 0.268 291 L C -0.321 176.560 176.870 0.017 0.000 1.037 291 L CA -0.326 54.513 54.840 -0.002 0.000 0.895 291 L CB 1.248 43.307 42.059 0.000 0.000 1.266 291 L HN 0.462 nan 8.230 nan 0.000 0.439 292 V N 4.170 124.090 119.914 0.010 0.000 2.630 292 V HA 0.473 4.593 4.120 -0.001 0.000 0.305 292 V C 0.433 176.536 176.094 0.015 0.000 1.046 292 V CA -0.702 61.608 62.300 0.016 0.000 0.934 292 V CB 2.087 33.912 31.823 0.004 0.000 1.003 292 V HN 0.556 nan 8.190 nan 0.000 0.451 293 M N 3.763 123.376 119.600 0.021 0.000 2.268 293 M HA 0.132 4.611 4.480 -0.001 0.000 0.349 293 M C 1.213 177.522 176.300 0.015 0.000 1.485 293 M CA 0.350 55.662 55.300 0.020 0.000 1.094 293 M CB 0.323 32.938 32.600 0.025 0.000 1.843 293 M HN 0.962 nan 8.290 nan 0.000 0.460 294 E N 3.038 123.247 120.200 0.014 0.000 2.108 294 E HA -0.240 4.109 4.350 -0.001 0.000 0.203 294 E C 1.677 178.283 176.600 0.011 0.000 1.022 294 E CA 2.736 59.143 56.400 0.012 0.000 0.823 294 E CB -0.015 29.692 29.700 0.012 0.000 0.744 294 E HN 0.767 nan 8.360 nan 0.000 0.456 295 S N -0.915 114.793 115.700 0.013 0.000 2.440 295 S HA -0.154 4.316 4.470 -0.001 0.000 0.238 295 S C 1.792 176.399 174.600 0.011 0.000 1.010 295 S CA 1.424 59.631 58.200 0.013 0.000 0.972 295 S CB -0.431 62.778 63.200 0.015 0.000 0.774 295 S HN 0.360 nan 8.310 nan 0.000 0.501 296 V N -2.712 117.208 119.914 0.011 0.000 3.556 296 V HA 0.671 4.790 4.120 -0.001 0.000 0.287 296 V C 2.330 178.425 176.094 0.001 0.000 1.422 296 V CA 0.076 62.380 62.300 0.007 0.000 1.038 296 V CB -0.765 31.064 31.823 0.011 0.000 0.850 296 V HN 0.422 nan 8.190 nan 0.000 0.437 297 A N 1.393 124.214 122.820 0.002 0.000 1.883 297 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 297 A C 1.892 179.475 177.584 -0.002 0.000 1.186 297 A CA 2.507 54.543 52.037 -0.001 0.000 0.624 297 A CB -0.790 18.212 19.000 0.004 0.000 0.822 297 A HN 0.517 nan 8.150 nan 0.000 0.444 298 D N -0.817 119.583 120.400 0.000 0.000 2.104 298 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 298 D C 1.910 178.207 176.300 -0.005 0.000 0.994 298 D CA 1.608 55.607 54.000 -0.001 0.000 0.830 298 D CB -0.385 40.415 40.800 0.001 0.000 0.959 298 D HN 0.739 nan 8.370 nan 0.000 0.452 299 E N -0.203 119.993 120.200 -0.006 0.000 2.072 299 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 299 E C 2.138 178.728 176.600 -0.017 0.000 0.985 299 E CA 0.423 56.818 56.400 -0.009 0.000 0.801 299 E CB -0.079 29.616 29.700 -0.007 0.000 0.750 299 E HN 0.081 nan 8.360 nan 0.000 0.452 300 L N 0.288 121.498 121.223 -0.021 0.000 2.046 300 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 300 L C 2.234 179.087 176.870 -0.029 0.000 1.077 300 L CA 1.249 56.068 54.840 -0.035 0.000 0.747 300 L CB -0.294 41.737 42.059 -0.046 0.000 0.896 300 L HN 0.038 nan 8.230 nan 0.000 0.432 301 V N -0.253 119.650 119.914 -0.018 0.000 2.407 301 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 301 V C 2.617 178.703 176.094 -0.013 0.000 1.055 301 V CA 1.781 64.075 62.300 -0.010 0.000 1.049 301 V CB -0.673 31.149 31.823 -0.002 0.000 0.662 301 V HN 0.558 nan 8.190 nan 0.000 0.455 302 E N 0.790 120.980 120.200 -0.016 0.000 2.106 302 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 302 E C 2.117 178.703 176.600 -0.023 0.000 0.984 302 E CA 1.542 57.931 56.400 -0.019 0.000 0.806 302 E CB -0.237 29.453 29.700 -0.016 0.000 0.750 302 E HN 0.553 nan 8.360 nan 0.000 0.458 303 K N 0.053 120.439 120.400 -0.024 0.000 2.002 303 K HA -0.085 4.235 4.320 -0.001 0.000 0.209 303 K C 2.320 178.904 176.600 -0.027 0.000 1.048 303 K CA 1.713 57.984 56.287 -0.027 0.000 0.930 303 K CB -0.348 32.133 32.500 -0.031 0.000 0.714 303 K HN 0.206 nan 8.250 nan 0.000 0.438 304 I N 0.915 121.472 120.570 -0.022 0.000 2.264 304 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 304 I C 2.751 178.859 176.117 -0.016 0.000 1.111 304 I CA 1.144 62.441 61.300 -0.004 0.000 1.382 304 I CB -0.309 37.701 38.000 0.017 0.000 1.060 304 I HN 0.202 nan 8.210 nan 0.000 0.418 305 R N 1.233 121.718 120.500 -0.025 0.000 2.083 305 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 305 R C 2.162 178.425 176.300 -0.062 0.000 1.137 305 R CA 1.916 57.990 56.100 -0.045 0.000 0.951 305 R CB -0.150 30.126 30.300 -0.039 0.000 0.851 305 R HN 0.437 nan 8.270 nan 0.000 0.434 306 E N 0.193 120.363 120.200 -0.050 0.000 2.077 306 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 306 E C 2.078 178.639 176.600 -0.065 0.000 0.989 306 E CA 1.362 57.730 56.400 -0.052 0.000 0.800 306 E CB 0.011 29.688 29.700 -0.039 0.000 0.746 306 E HN 0.357 nan 8.360 nan 0.000 0.452 307 K N 0.563 120.926 120.400 -0.062 0.000 2.097 307 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 307 K C 2.208 178.731 176.600 -0.130 0.000 1.049 307 K CA 0.931 57.175 56.287 -0.071 0.000 0.933 307 K CB -0.080 32.394 32.500 -0.043 0.000 0.717 307 K HN -0.017 nan 8.250 nan 0.000 0.442 308 V N 2.055 121.863 119.914 -0.177 0.000 2.407 308 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 308 V C 2.090 178.029 176.094 -0.259 0.000 1.055 308 V CA 1.569 63.666 62.300 -0.339 0.000 1.049 308 V CB -0.422 31.194 31.823 -0.344 0.000 0.662 308 V HN 0.295 nan 8.190 nan 0.000 0.455 309 L N -0.018 121.106 121.223 -0.165 0.000 2.362 309 L HA -0.056 4.283 4.340 -0.001 0.000 0.219 309 L C 2.363 179.170 176.870 -0.105 0.000 1.134 309 L CA 1.074 55.838 54.840 -0.125 0.000 0.807 309 L CB -0.598 41.407 42.059 -0.091 0.000 0.927 309 L HN 0.355 nan 8.230 nan 0.000 0.447 310 A N -0.373 122.384 122.820 -0.105 0.000 2.195 310 A HA 0.216 4.536 4.320 -0.001 0.000 0.210 310 A C 1.097 178.633 177.584 -0.081 0.000 1.165 310 A CA -0.199 51.792 52.037 -0.077 0.000 0.806 310 A CB -0.107 18.857 19.000 -0.060 0.000 0.847 310 A HN 0.212 nan 8.150 nan 0.000 0.482 311 L N 1.581 122.731 121.223 -0.121 0.000 2.483 311 L HA 0.169 4.509 4.340 -0.001 0.000 0.276 311 L C 0.946 177.770 176.870 -0.077 0.000 1.213 311 L CA -0.106 54.668 54.840 -0.111 0.000 0.843 311 L CB 0.437 42.379 42.059 -0.194 0.000 1.107 311 L HN 0.369 nan 8.230 nan 0.000 0.487 312 T N 0.240 114.768 114.554 -0.043 0.000 2.922 312 T HA 0.720 5.069 4.350 -0.001 0.000 0.285 312 T C -0.345 174.344 174.700 -0.018 0.000 1.005 312 T CA -0.672 61.412 62.100 -0.025 0.000 1.061 312 T CB 1.495 70.358 68.868 -0.008 0.000 1.007 312 T HN 0.336 nan 8.240 nan 0.000 0.502 313 I N 1.210 121.773 120.570 -0.012 0.000 2.499 313 I HA 0.710 4.879 4.170 -0.001 0.000 0.288 313 I C 0.629 176.751 176.117 0.009 0.000 1.048 313 I CA -0.413 60.886 61.300 -0.002 0.000 1.062 313 I CB 1.898 39.889 38.000 -0.014 0.000 1.238 313 I HN 1.128 nan 8.210 nan 0.000 0.426 314 G N 4.465 113.278 108.800 0.022 0.000 2.399 314 G HA2 0.109 4.068 3.960 -0.001 0.000 0.256 314 G HA3 0.109 4.068 3.960 -0.001 0.000 0.256 314 G C -1.723 173.199 174.900 0.037 0.000 1.236 314 G CA -0.900 44.214 45.100 0.024 0.000 0.914 314 G HN 0.547 nan 8.290 nan 0.000 0.482 315 N N 1.978 120.700 118.700 0.036 0.000 2.524 315 N HA 0.431 5.171 4.740 -0.001 0.000 0.283 315 N C -1.489 174.055 175.510 0.056 0.000 1.142 315 N CA -1.358 51.719 53.050 0.045 0.000 0.984 315 N CB 2.189 40.696 38.487 0.034 0.000 1.155 315 N HN 0.218 nan 8.380 nan 0.000 0.467 316 P HA -0.270 nan 4.420 nan 0.000 0.216 316 P C 0.927 178.281 177.300 0.090 0.000 1.153 316 P CA 1.506 64.657 63.100 0.085 0.000 0.858 316 P CB 0.112 31.869 31.700 0.095 0.000 0.789 317 E N 0.165 120.403 120.200 0.063 0.000 2.333 317 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 317 E C 0.594 177.212 176.600 0.030 0.000 1.007 317 E CA 1.102 57.522 56.400 0.034 0.000 0.845 317 E CB -0.841 28.853 29.700 -0.010 0.000 0.766 317 E HN 0.264 nan 8.360 nan 0.000 0.507 318 D N 1.366 121.789 120.400 0.038 0.000 2.349 318 D HA 0.013 4.652 4.640 -0.001 0.000 0.214 318 D C -0.264 176.063 176.300 0.045 0.000 1.063 318 D CA 0.111 54.130 54.000 0.031 0.000 0.847 318 D CB 0.050 40.863 40.800 0.021 0.000 0.933 318 D HN 0.084 nan 8.370 nan 0.000 0.513 319 D N 0.405 120.844 120.400 0.066 0.000 2.772 319 D HA -0.166 4.473 4.640 -0.001 0.000 0.233 319 D C 0.212 176.540 176.300 0.047 0.000 1.143 319 D CA 0.706 54.745 54.000 0.065 0.000 0.700 319 D CB -1.297 39.543 40.800 0.067 0.000 1.076 319 D HN 0.294 nan 8.370 nan 0.000 0.430 320 A N 0.218 123.066 122.820 0.047 0.000 2.425 320 A HA 0.126 4.445 4.320 -0.001 0.000 0.242 320 A C 1.387 179.000 177.584 0.048 0.000 1.077 320 A CA 0.108 52.168 52.037 0.039 0.000 0.781 320 A CB 0.579 19.602 19.000 0.037 0.000 1.020 320 A HN 0.005 nan 8.150 nan 0.000 0.494 321 D N 0.115 120.538 120.400 0.037 0.000 2.097 321 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 321 D C 0.504 176.851 176.300 0.078 0.000 0.984 321 D CA 1.413 55.444 54.000 0.051 0.000 0.826 321 D CB -0.032 40.782 40.800 0.023 0.000 0.973 321 D HN 0.396 nan 8.370 nan 0.000 0.460 322 I N 1.914 122.518 120.570 0.056 0.000 2.330 322 I HA 0.157 4.326 4.170 -0.001 0.000 0.289 322 I C 0.582 176.739 176.117 0.068 0.000 1.001 322 I CA -0.166 61.175 61.300 0.069 0.000 1.193 322 I CB 0.914 38.938 38.000 0.039 0.000 1.345 322 I HN -0.134 nan 8.210 nan 0.000 0.461 323 T N 4.223 118.833 114.554 0.093 0.000 2.940 323 T HA 0.650 4.999 4.350 -0.001 0.000 0.288 323 T C -2.833 171.913 174.700 0.077 0.000 1.045 323 T CA -2.380 59.776 62.100 0.093 0.000 1.018 323 T CB 1.661 70.611 68.868 0.136 0.000 1.151 323 T HN 0.165 nan 8.240 nan 0.000 0.529 324 P HA 0.217 nan 4.420 nan 0.000 0.268 324 P C -0.083 177.246 177.300 0.049 0.000 1.204 324 P CA -0.365 62.767 63.100 0.053 0.000 0.768 324 P CB 0.214 31.944 31.700 0.049 0.000 0.842 325 L N 3.308 124.547 121.223 0.027 0.000 2.482 325 L HA -0.021 4.318 4.340 -0.001 0.000 0.273 325 L C 2.123 178.986 176.870 -0.011 0.000 1.228 325 L CA -0.187 54.657 54.840 0.006 0.000 0.827 325 L CB -0.066 42.006 42.059 0.022 0.000 1.099 325 L HN 0.372 nan 8.230 nan 0.000 0.494 326 I N 0.607 121.136 120.570 -0.069 0.000 2.300 326 I HA -0.244 3.925 4.170 -0.001 0.000 0.252 326 I C 0.534 176.561 176.117 -0.150 0.000 1.119 326 I CA 1.726 62.913 61.300 -0.187 0.000 1.384 326 I CB -0.250 37.303 38.000 -0.744 0.000 1.062 326 I HN 0.921 nan 8.210 nan 0.000 0.426 327 D N -4.645 115.689 120.400 -0.110 0.000 2.710 327 D HA 0.122 4.762 4.640 -0.001 0.000 0.276 327 D C 0.532 176.817 176.300 -0.026 0.000 1.267 327 D CA -0.028 53.933 54.000 -0.065 0.000 0.772 327 D CB 0.252 41.000 40.800 -0.088 0.000 1.299 327 D HN -0.216 nan 8.370 nan 0.000 0.421 328 T N -0.047 114.500 114.554 -0.013 0.000 2.720 328 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 328 T C 1.446 176.159 174.700 0.021 0.000 1.037 328 T CA 1.770 63.873 62.100 0.005 0.000 1.144 328 T CB -0.263 68.604 68.868 -0.000 0.000 0.864 328 T HN 0.409 nan 8.240 nan 0.000 0.444 329 K N 0.936 121.343 120.400 0.012 0.000 2.097 329 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 329 K C 2.756 179.398 176.600 0.070 0.000 1.049 329 K CA 1.379 57.685 56.287 0.031 0.000 0.933 329 K CB -0.116 32.386 32.500 0.003 0.000 0.717 329 K HN 0.198 nan 8.250 nan 0.000 0.442 330 S N 0.885 116.614 115.700 0.049 0.000 2.355 330 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 330 S C 2.180 176.874 174.600 0.157 0.000 1.031 330 S CA 1.204 59.468 58.200 0.106 0.000 0.993 330 S CB -0.264 62.968 63.200 0.054 0.000 0.859 330 S HN 0.434 nan 8.310 nan 0.000 0.453 331 A N 2.090 124.967 122.820 0.094 0.000 1.933 331 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 331 A C 1.776 179.413 177.584 0.088 0.000 1.175 331 A CA 1.735 53.822 52.037 0.084 0.000 0.628 331 A CB -0.674 18.357 19.000 0.051 0.000 0.814 331 A HN 0.349 nan 8.150 nan 0.000 0.444 332 D N -1.698 118.757 120.400 0.091 0.000 2.117 332 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 332 D C 1.674 178.040 176.300 0.111 0.000 0.982 332 D CA 1.517 55.567 54.000 0.084 0.000 0.828 332 D CB -0.507 40.340 40.800 0.077 0.000 0.967 332 D HN 0.660 nan 8.370 nan 0.000 0.464 333 Y N 1.308 121.630 120.300 0.037 0.000 2.181 333 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 333 Y C 2.147 178.080 175.900 0.056 0.000 1.146 333 Y CA 1.241 59.368 58.100 0.045 0.000 1.164 333 Y CB -0.133 38.357 38.460 0.049 0.000 0.982 333 Y HN -0.202 nan 8.280 nan 0.000 0.515 334 V N 0.736 120.661 119.914 0.019 0.000 2.343 334 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 334 V C 2.274 178.331 176.094 -0.062 0.000 1.051 334 V CA 2.228 64.498 62.300 -0.049 0.000 1.036 334 V CB -0.632 31.242 31.823 0.085 0.000 0.654 334 V HN 0.433 nan 8.190 nan 0.000 0.451 335 E N 0.229 120.425 120.200 -0.008 0.000 2.085 335 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 335 E C 2.300 178.884 176.600 -0.028 0.000 0.994 335 E CA 1.415 57.819 56.400 0.006 0.000 0.801 335 E CB -0.422 29.293 29.700 0.024 0.000 0.743 335 E HN 0.654 nan 8.360 nan 0.000 0.453 336 G N 0.859 109.617 108.800 -0.071 0.000 2.432 336 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 336 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 336 G C 1.574 176.396 174.900 -0.130 0.000 1.135 336 G CA 0.347 45.395 45.100 -0.086 0.000 0.767 336 G HN 0.121 nan 8.290 nan 0.000 0.550 337 L N -0.172 120.926 121.223 -0.209 0.000 2.056 337 L HA 0.054 4.393 4.340 -0.001 0.000 0.207 337 L C 2.808 179.591 176.870 -0.146 0.000 1.078 337 L CA 0.556 55.274 54.840 -0.204 0.000 0.749 337 L CB -0.303 41.606 42.059 -0.251 0.000 0.901 337 L HN 0.167 nan 8.230 nan 0.000 0.433 338 I N 0.047 120.584 120.570 -0.055 0.000 2.208 338 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 338 I C 2.263 178.393 176.117 0.020 0.000 1.097 338 I CA 1.158 62.498 61.300 0.067 0.000 1.363 338 I CB -0.353 37.758 38.000 0.184 0.000 1.051 338 I HN 0.345 nan 8.210 nan 0.000 0.413 339 N N 0.631 119.333 118.700 0.002 0.000 2.084 339 N HA -0.233 4.506 4.740 -0.001 0.000 0.190 339 N C 1.545 177.029 175.510 -0.044 0.000 1.030 339 N CA 1.840 54.892 53.050 0.002 0.000 0.849 339 N CB -0.602 37.884 38.487 -0.001 0.000 1.012 339 N HN 0.422 nan 8.380 nan 0.000 0.423 340 D N 0.352 120.705 120.400 -0.078 0.000 2.116 340 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 340 D C 1.779 177.997 176.300 -0.135 0.000 0.998 340 D CA 1.677 55.626 54.000 -0.086 0.000 0.836 340 D CB -0.073 40.677 40.800 -0.084 0.000 0.951 340 D HN 0.250 nan 8.370 nan 0.000 0.449 341 A N 0.299 122.965 122.820 -0.257 0.000 1.845 341 A HA -0.268 4.052 4.320 -0.001 0.000 0.215 341 A C 2.185 179.593 177.584 -0.293 0.000 1.195 341 A CA 1.835 53.613 52.037 -0.433 0.000 0.616 341 A CB -1.240 17.155 19.000 -1.008 0.000 0.832 341 A HN 0.446 nan 8.150 nan 0.000 0.443 342 N N -0.410 118.184 118.700 -0.175 0.000 2.007 342 N HA -0.216 4.524 4.740 -0.001 0.000 0.197 342 N C 1.113 176.642 175.510 0.032 0.000 1.050 342 N CA 1.736 54.835 53.050 0.081 0.000 0.856 342 N CB -0.268 38.334 38.487 0.192 0.000 1.050 342 N HN 0.394 nan 8.380 nan 0.000 0.423 343 D N 0.485 120.890 120.400 0.008 0.000 2.271 343 D HA -0.128 4.511 4.640 -0.001 0.000 0.207 343 D C 1.265 177.563 176.300 -0.004 0.000 0.983 343 D CA 1.098 55.102 54.000 0.006 0.000 0.878 343 D CB -0.130 40.670 40.800 0.000 0.000 0.920 343 D HN 0.346 nan 8.370 nan 0.000 0.479 344 K N -0.893 119.491 120.400 -0.027 0.000 2.426 344 K HA 0.163 4.483 4.320 -0.001 0.000 0.193 344 K C 1.100 177.691 176.600 -0.014 0.000 1.028 344 K CA 0.486 56.758 56.287 -0.025 0.000 1.047 344 K CB 0.706 33.179 32.500 -0.045 0.000 0.821 344 K HN 0.188 nan 8.250 nan 0.000 0.513 345 G N 0.349 109.150 108.800 0.000 0.000 2.192 345 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.193 345 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.193 345 G C 0.212 175.137 174.900 0.043 0.000 0.999 345 G CA -0.153 44.961 45.100 0.023 0.000 0.659 345 G HN 0.406 nan 8.290 nan 0.000 0.503 346 A N 0.220 123.056 122.820 0.027 0.000 2.492 346 A HA 0.569 4.888 4.320 -0.001 0.000 0.236 346 A C 0.746 178.477 177.584 0.244 0.000 1.078 346 A CA 1.452 53.544 52.037 0.093 0.000 0.773 346 A CB 0.194 19.153 19.000 -0.069 0.000 1.023 346 A HN 0.864 nan 8.150 nan 0.000 0.504 347 T N 2.010 116.718 114.554 0.256 0.000 2.781 347 T HA 0.501 4.850 4.350 -0.001 0.000 0.305 347 T C 0.254 175.027 174.700 0.122 0.000 1.001 347 T CA 0.401 62.602 62.100 0.169 0.000 0.950 347 T CB 0.676 69.595 68.868 0.084 0.000 0.955 347 T HN 0.969 nan 8.240 nan 0.000 0.471 348 A N 4.003 126.810 122.820 -0.022 0.000 2.396 348 A HA 0.409 4.728 4.320 -0.001 0.000 0.279 348 A C 1.003 178.442 177.584 -0.242 0.000 1.165 348 A CA -0.368 51.397 52.037 -0.454 0.000 0.824 348 A CB -0.207 18.512 19.000 -0.469 0.000 1.100 348 A HN 0.987 nan 8.150 nan 0.000 0.516 349 L N 2.279 123.361 121.223 -0.233 0.000 2.607 349 L HA 0.139 4.479 4.340 -0.001 0.000 0.228 349 L C 0.211 176.996 176.870 -0.141 0.000 1.123 349 L CA 0.411 55.171 54.840 -0.132 0.000 0.890 349 L CB 0.022 42.032 42.059 -0.082 0.000 1.103 349 L HN 0.680 nan 8.230 nan 0.000 0.468 350 T N -0.857 113.577 114.554 -0.199 0.000 2.909 350 T HA 0.143 4.492 4.350 -0.001 0.000 0.299 350 T C -0.612 173.987 174.700 -0.168 0.000 1.073 350 T CA -0.633 61.368 62.100 -0.164 0.000 0.999 350 T CB 2.663 71.435 68.868 -0.161 0.000 1.098 350 T HN 0.081 nan 8.240 nan 0.000 0.477 351 E N 2.392 122.523 120.200 -0.115 0.000 2.414 351 E HA 0.132 4.482 4.350 -0.001 0.000 0.263 351 E C -0.741 175.810 176.600 -0.082 0.000 1.000 351 E CA -0.174 56.173 56.400 -0.088 0.000 0.914 351 E CB 0.401 30.064 29.700 -0.061 0.000 0.948 351 E HN 0.488 nan 8.360 nan 0.000 0.444 352 I N 5.110 125.643 120.570 -0.063 0.000 2.322 352 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 352 I C 0.320 176.430 176.117 -0.012 0.000 1.060 352 I CA 0.026 61.308 61.300 -0.029 0.000 1.309 352 I CB 0.384 38.386 38.000 0.003 0.000 1.415 352 I HN 0.457 nan 8.210 nan 0.000 0.492 353 K N 7.551 127.948 120.400 -0.006 0.000 2.525 353 K HA 0.568 4.887 4.320 -0.001 0.000 0.254 353 K C -1.376 175.229 176.600 0.008 0.000 0.934 353 K CA -0.856 55.430 56.287 -0.002 0.000 0.802 353 K CB 2.483 34.977 32.500 -0.011 0.000 1.295 353 K HN 0.603 nan 8.250 nan 0.000 0.433 354 R N 2.766 123.273 120.500 0.011 0.000 2.621 354 R HA 0.307 4.646 4.340 -0.001 0.000 0.284 354 R C -1.657 174.650 176.300 0.012 0.000 0.998 354 R CA -0.522 55.587 56.100 0.016 0.000 0.895 354 R CB 2.027 32.341 30.300 0.023 0.000 1.195 354 R HN 0.728 nan 8.270 nan 0.000 0.450 355 E N 2.942 123.149 120.200 0.013 0.000 2.244 355 E HA 0.395 4.744 4.350 -0.001 0.000 0.260 355 E C 0.018 176.626 176.600 0.013 0.000 0.884 355 E CA 0.180 56.586 56.400 0.010 0.000 0.777 355 E CB 1.594 31.298 29.700 0.008 0.000 1.197 355 E HN 0.910 nan 8.360 nan 0.000 0.416 356 G N 4.502 113.309 108.800 0.011 0.000 2.596 356 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.304 356 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.304 356 G C 0.462 175.371 174.900 0.015 0.000 1.189 356 G CA 0.472 45.579 45.100 0.010 0.000 0.986 356 G HN 0.602 nan 8.290 nan 0.000 0.548 357 N N 0.307 119.017 118.700 0.018 0.000 2.234 357 N HA 0.312 5.051 4.740 -0.001 0.000 0.227 357 N C -0.021 175.505 175.510 0.028 0.000 1.151 357 N CA -0.006 53.057 53.050 0.022 0.000 0.865 357 N CB 0.622 39.120 38.487 0.018 0.000 1.066 357 N HN 0.517 nan 8.380 nan 0.000 0.515 358 L N 1.496 122.735 121.223 0.026 0.000 2.260 358 L HA 0.500 4.839 4.340 -0.001 0.000 0.289 358 L C -0.627 176.260 176.870 0.028 0.000 1.057 358 L CA -0.160 54.698 54.840 0.029 0.000 0.811 358 L CB 0.356 42.430 42.059 0.026 0.000 1.184 358 L HN -0.035 nan 8.230 nan 0.000 0.429 359 I N 5.234 125.825 120.570 0.035 0.000 2.355 359 I HA 0.254 4.423 4.170 -0.001 0.000 0.288 359 I C -0.041 176.097 176.117 0.035 0.000 0.999 359 I CA -0.624 60.699 61.300 0.038 0.000 1.163 359 I CB 1.197 39.228 38.000 0.052 0.000 1.316 359 I HN 0.606 nan 8.210 nan 0.000 0.454 360 C N 7.791 127.101 119.300 0.017 0.000 2.703 360 C HA 0.132 4.591 4.460 -0.001 0.000 0.411 360 C C -1.733 173.261 174.990 0.007 0.000 1.290 360 C CA -0.620 58.396 59.018 -0.003 0.000 2.054 360 C CB -0.654 27.071 27.740 -0.024 0.000 2.732 360 C HN 0.494 nan 8.230 nan 0.000 0.650 361 P HA 0.330 nan 4.420 nan 0.000 0.271 361 P C -0.805 176.480 177.300 -0.025 0.000 1.216 361 P CA 0.301 63.396 63.100 -0.007 0.000 0.771 361 P CB 0.630 32.132 31.700 -0.330 0.000 0.864 362 I N 3.571 124.201 120.570 0.100 0.000 2.533 362 I HA 0.394 4.564 4.170 -0.001 0.000 0.290 362 I C -1.456 174.687 176.117 0.044 0.000 1.056 362 I CA -1.368 59.917 61.300 -0.025 0.000 1.057 362 I CB 1.877 39.808 38.000 -0.115 0.000 1.240 362 I HN 0.104 nan 8.210 nan 0.000 0.423 363 L N 7.986 129.166 121.223 -0.073 0.000 2.296 363 L HA 0.593 4.933 4.340 -0.001 0.000 0.286 363 L C -1.845 174.941 176.870 -0.140 0.000 1.023 363 L CA 0.191 55.037 54.840 0.009 0.000 0.812 363 L CB 1.079 43.153 42.059 0.024 0.000 1.223 363 L HN 0.514 nan 8.230 nan 0.000 0.421 364 F N 3.805 123.775 119.950 0.034 0.000 2.427 364 F HA 0.373 4.899 4.527 -0.001 0.000 0.348 364 F C 0.086 175.884 175.800 -0.003 0.000 1.125 364 F CA -0.550 57.456 58.000 0.008 0.000 0.989 364 F CB 1.526 40.524 39.000 -0.003 0.000 1.165 364 F HN 0.536 nan 8.300 nan 0.000 0.442 365 D N 2.929 123.447 120.400 0.197 0.000 2.385 365 D HA 0.328 4.967 4.640 -0.001 0.000 0.254 365 D C -0.290 176.074 176.300 0.107 0.000 1.053 365 D CA -0.257 53.809 54.000 0.109 0.000 0.992 365 D CB 0.923 41.759 40.800 0.059 0.000 1.145 365 D HN 0.388 nan 8.370 nan 0.000 0.523 366 K N -0.318 120.115 120.400 0.055 0.000 3.071 366 K HA -0.101 4.218 4.320 -0.001 0.000 0.265 366 K C -0.522 176.087 176.600 0.016 0.000 1.060 366 K CA 0.181 56.489 56.287 0.035 0.000 0.767 366 K CB -2.646 29.880 32.500 0.043 0.000 1.241 366 K HN 0.202 nan 8.250 nan 0.000 0.486 367 V N 1.481 121.393 119.914 -0.004 0.000 2.775 367 V HA 0.244 4.363 4.120 -0.001 0.000 0.299 367 V C 1.279 177.333 176.094 -0.067 0.000 1.062 367 V CA 0.366 62.630 62.300 -0.061 0.000 1.063 367 V CB 1.619 33.386 31.823 -0.094 0.000 0.994 367 V HN 0.543 nan 8.190 nan 0.000 0.483 368 T N -0.639 113.871 114.554 -0.072 0.000 2.930 368 T HA 0.300 4.650 4.350 -0.001 0.000 0.290 368 T C 0.880 175.553 174.700 -0.045 0.000 1.052 368 T CA 0.122 62.197 62.100 -0.041 0.000 1.017 368 T CB 1.550 70.416 68.868 -0.003 0.000 1.137 368 T HN 0.763 nan 8.240 nan 0.000 0.511 369 T N -2.336 112.237 114.554 0.031 0.000 3.163 369 T HA 0.013 4.362 4.350 -0.001 0.000 0.260 369 T C 0.904 175.810 174.700 0.343 0.000 1.156 369 T CA 0.985 63.203 62.100 0.197 0.000 1.072 369 T CB -0.545 68.549 68.868 0.377 0.000 0.937 369 T HN 0.691 nan 8.240 nan 0.000 0.528 370 D N 0.093 120.588 120.400 0.157 0.000 2.367 370 D HA 0.197 4.836 4.640 -0.001 0.000 0.207 370 D C 0.430 176.792 176.300 0.103 0.000 1.034 370 D CA 0.094 54.173 54.000 0.132 0.000 0.861 370 D CB -0.047 40.794 40.800 0.068 0.000 0.943 370 D HN 0.427 nan 8.370 nan 0.000 0.515 371 M N -0.040 119.594 119.600 0.056 0.000 2.318 371 M HA 0.362 4.841 4.480 -0.001 0.000 0.347 371 M C 1.339 177.667 176.300 0.046 0.000 1.175 371 M CA -0.516 54.783 55.300 -0.002 0.000 1.075 371 M CB 1.816 34.354 32.600 -0.104 0.000 1.614 371 M HN -0.255 nan 8.290 nan 0.000 0.456 372 R N 0.680 121.203 120.500 0.037 0.000 2.091 372 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 372 R C 1.805 178.132 176.300 0.044 0.000 1.136 372 R CA 1.221 57.374 56.100 0.089 0.000 0.959 372 R CB -0.494 29.824 30.300 0.030 0.000 0.856 372 R HN 0.530 nan 8.270 nan 0.000 0.437 373 L N 0.756 121.935 121.223 -0.072 0.000 2.349 373 L HA -0.125 4.214 4.340 -0.001 0.000 0.220 373 L C 2.014 178.796 176.870 -0.146 0.000 1.130 373 L CA 1.551 56.325 54.840 -0.110 0.000 0.791 373 L CB -0.327 41.612 42.059 -0.199 0.000 0.918 373 L HN 0.145 nan 8.230 nan 0.000 0.444 374 A N -2.022 120.647 122.820 -0.252 0.000 2.067 374 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 374 A C 1.653 178.811 177.584 -0.709 0.000 1.156 374 A CA 1.348 53.048 52.037 -0.560 0.000 0.683 374 A CB -0.623 17.893 19.000 -0.807 0.000 0.808 374 A HN 0.654 nan 8.150 nan 0.000 0.455 375 W N -0.401 120.933 121.300 0.058 0.000 3.298 375 W HA 0.267 4.926 4.660 -0.001 0.000 0.239 375 W C 0.375 177.005 176.519 0.186 0.000 1.082 375 W CA -0.376 57.033 57.345 0.107 0.000 1.711 375 W CB 0.121 29.625 29.460 0.072 0.000 0.944 375 W HN 0.034 nan 8.180 nan 0.000 0.712 376 E N 2.293 122.716 120.200 0.371 0.000 2.360 376 E HA 0.017 4.367 4.350 -0.001 0.000 0.269 376 E C -0.214 176.565 176.600 0.299 0.000 1.022 376 E CA -0.062 56.554 56.400 0.361 0.000 0.887 376 E CB 0.801 30.690 29.700 0.315 0.000 0.990 376 E HN 0.026 nan 8.360 nan 0.000 0.426 377 E N 4.701 125.091 120.200 0.316 0.000 2.166 377 E HA 0.024 4.373 4.350 -0.001 0.000 0.279 377 E C -1.815 174.984 176.600 0.332 0.000 1.095 377 E CA -1.706 54.809 56.400 0.191 0.000 0.888 377 E CB 0.679 30.383 29.700 0.007 0.000 1.041 377 E HN 0.240 nan 8.360 nan 0.000 0.414 378 P HA 0.015 nan 4.420 nan 0.000 0.216 378 P C -0.209 177.368 177.300 0.462 0.000 1.156 378 P CA 0.158 63.470 63.100 0.353 0.000 0.855 378 P CB 0.136 31.928 31.700 0.153 0.000 0.786 379 F N -0.655 119.360 119.950 0.108 0.000 3.040 379 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 379 F C 0.544 176.384 175.800 0.068 0.000 0.948 379 F CA 0.952 58.998 58.000 0.077 0.000 1.022 379 F CB -1.478 37.590 39.000 0.113 0.000 1.023 379 F HN 0.135 nan 8.300 nan 0.000 0.742 380 G N -0.133 108.703 108.800 0.059 0.000 2.660 380 G HA2 0.639 4.598 3.960 -0.001 0.000 0.290 380 G HA3 0.639 4.598 3.960 -0.001 0.000 0.290 380 G C -3.062 171.849 174.900 0.018 0.000 1.432 380 G CA -0.892 44.233 45.100 0.043 0.000 0.807 380 G HN -0.155 nan 8.290 nan 0.000 0.485 381 P HA 0.269 nan 4.420 nan 0.000 0.225 381 P C -0.494 176.955 177.300 0.249 0.000 1.768 381 P CA -0.088 63.130 63.100 0.197 0.000 0.943 381 P CB 0.117 31.984 31.700 0.279 0.000 1.936 382 V N 2.344 122.318 119.914 0.099 0.000 2.483 382 V HA 0.377 4.496 4.120 -0.001 0.000 0.297 382 V C -0.195 175.921 176.094 0.038 0.000 1.027 382 V CA -0.898 61.488 62.300 0.145 0.000 0.855 382 V CB 2.234 34.154 31.823 0.162 0.000 0.995 382 V HN 0.083 nan 8.190 nan 0.000 0.424 383 L N 8.389 129.662 121.223 0.083 0.000 2.343 383 L HA 0.805 5.145 4.340 -0.001 0.000 0.278 383 L C -2.635 174.296 176.870 0.102 0.000 0.996 383 L CA -1.679 53.158 54.840 -0.005 0.000 0.831 383 L CB 2.357 44.343 42.059 -0.121 0.000 1.232 383 L HN 0.422 nan 8.230 nan 0.000 0.413 384 P HA 0.337 nan 4.420 nan 0.000 0.294 384 P C -1.201 176.106 177.300 0.012 0.000 1.294 384 P CA -0.366 62.764 63.100 0.050 0.000 0.827 384 P CB 1.676 33.349 31.700 -0.046 0.000 0.992 385 I N 4.784 125.374 120.570 0.033 0.000 2.362 385 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 385 I C 0.469 176.579 176.117 -0.012 0.000 0.994 385 I CA -0.759 60.546 61.300 0.009 0.000 1.158 385 I CB 1.176 39.192 38.000 0.027 0.000 1.315 385 I HN 0.272 nan 8.210 nan 0.000 0.451 386 I N 6.496 127.045 120.570 -0.035 0.000 2.382 386 I HA 0.347 4.516 4.170 -0.001 0.000 0.285 386 I C 0.164 176.267 176.117 -0.024 0.000 1.007 386 I CA -0.677 60.595 61.300 -0.047 0.000 1.142 386 I CB 1.099 39.042 38.000 -0.095 0.000 1.289 386 I HN 0.399 nan 8.210 nan 0.000 0.453 387 R N 5.444 125.938 120.500 -0.011 0.000 2.340 387 R HA 0.495 4.834 4.340 -0.001 0.000 0.300 387 R C -0.299 176.003 176.300 0.002 0.000 1.069 387 R CA -0.469 55.630 56.100 -0.001 0.000 0.984 387 R CB 1.250 31.552 30.300 0.005 0.000 1.003 387 R HN 0.517 nan 8.270 nan 0.000 0.459 388 V N -0.909 119.010 119.914 0.008 0.000 3.103 388 V HA 0.525 4.645 4.120 -0.001 0.000 0.318 388 V C 0.784 176.888 176.094 0.016 0.000 1.114 388 V CA -0.600 61.708 62.300 0.013 0.000 1.020 388 V CB 2.007 33.840 31.823 0.016 0.000 1.085 388 V HN 0.905 nan 8.190 nan 0.000 0.446 389 T N -1.861 112.704 114.554 0.018 0.000 3.044 389 T HA 0.432 4.781 4.350 -0.001 0.000 0.260 389 T C 0.498 175.210 174.700 0.020 0.000 1.019 389 T CA 0.479 62.590 62.100 0.018 0.000 0.921 389 T CB -0.524 68.355 68.868 0.018 0.000 1.053 389 T HN 1.709 nan 8.240 nan 0.000 0.533 390 S N -0.779 114.934 115.700 0.022 0.000 2.552 390 S HA 0.473 4.943 4.470 -0.001 0.000 0.272 390 S C 0.525 175.140 174.600 0.024 0.000 1.150 390 S CA -0.487 57.726 58.200 0.022 0.000 0.849 390 S CB 1.367 64.580 63.200 0.022 0.000 1.113 390 S HN -0.128 nan 8.310 nan 0.000 0.458 391 V N 1.695 121.623 119.914 0.024 0.000 2.469 391 V HA -0.122 3.997 4.120 -0.001 0.000 0.251 391 V C 2.413 178.520 176.094 0.023 0.000 1.064 391 V CA 2.480 64.794 62.300 0.023 0.000 1.066 391 V CB -1.112 30.724 31.823 0.022 0.000 0.667 391 V HN 0.924 nan 8.190 nan 0.000 0.461 392 E N -0.105 120.109 120.200 0.023 0.000 2.106 392 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 392 E C 2.229 178.846 176.600 0.029 0.000 0.984 392 E CA 1.234 57.648 56.400 0.024 0.000 0.806 392 E CB -0.177 29.536 29.700 0.022 0.000 0.750 392 E HN 0.722 nan 8.360 nan 0.000 0.458 393 E N 0.192 120.410 120.200 0.030 0.000 2.107 393 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 393 E C 1.970 178.593 176.600 0.039 0.000 0.982 393 E CA 0.857 57.278 56.400 0.036 0.000 0.809 393 E CB -0.070 29.649 29.700 0.032 0.000 0.756 393 E HN 0.232 nan 8.360 nan 0.000 0.459 394 A N 1.279 124.118 122.820 0.031 0.000 1.883 394 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 394 A C 2.162 179.767 177.584 0.036 0.000 1.186 394 A CA 1.488 53.543 52.037 0.029 0.000 0.624 394 A CB -0.676 18.339 19.000 0.026 0.000 0.822 394 A HN 0.348 nan 8.150 nan 0.000 0.444 395 I N -0.761 119.829 120.570 0.033 0.000 2.252 395 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 395 I C 2.546 178.693 176.117 0.050 0.000 1.102 395 I CA 1.524 62.844 61.300 0.033 0.000 1.385 395 I CB -0.400 37.614 38.000 0.023 0.000 1.064 395 I HN 0.435 nan 8.210 nan 0.000 0.414 396 E N 0.958 121.190 120.200 0.054 0.000 2.031 396 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 396 E C 2.309 178.977 176.600 0.114 0.000 0.994 396 E CA 1.414 57.855 56.400 0.069 0.000 0.800 396 E CB -0.069 29.669 29.700 0.062 0.000 0.752 396 E HN 0.451 nan 8.360 nan 0.000 0.447 397 I N 0.437 121.081 120.570 0.124 0.000 2.286 397 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 397 I C 2.626 178.866 176.117 0.205 0.000 1.115 397 I CA 0.585 61.999 61.300 0.190 0.000 1.392 397 I CB -0.261 37.789 38.000 0.084 0.000 1.065 397 I HN 0.082 nan 8.210 nan 0.000 0.418 398 S N 1.203 116.976 115.700 0.120 0.000 2.344 398 S HA -0.179 4.290 4.470 -0.001 0.000 0.217 398 S C 1.782 176.473 174.600 0.152 0.000 1.033 398 S CA 1.722 59.990 58.200 0.113 0.000 1.017 398 S CB -0.244 62.995 63.200 0.065 0.000 0.941 398 S HN 0.403 nan 8.310 nan 0.000 0.430 399 N N 1.113 119.880 118.700 0.111 0.000 2.519 399 N HA -0.055 4.685 4.740 -0.001 0.000 0.186 399 N C 1.419 176.990 175.510 0.101 0.000 1.062 399 N CA 0.642 53.746 53.050 0.089 0.000 0.910 399 N CB -0.334 38.184 38.487 0.052 0.000 0.958 399 N HN 0.371 nan 8.380 nan 0.000 0.445 400 K N 0.687 121.187 120.400 0.167 0.000 2.211 400 K HA 0.067 4.386 4.320 -0.001 0.000 0.203 400 K C 0.634 177.273 176.600 0.066 0.000 1.050 400 K CA 0.188 56.543 56.287 0.113 0.000 0.945 400 K CB -0.166 32.464 32.500 0.216 0.000 0.732 400 K HN -0.026 nan 8.250 nan 0.000 0.451 401 S N 0.423 116.302 115.700 0.298 0.000 2.585 401 S HA 0.032 4.501 4.470 -0.001 0.000 0.273 401 S C 0.597 175.234 174.600 0.061 0.000 1.339 401 S CA -0.312 58.055 58.200 0.279 0.000 1.028 401 S CB 0.700 64.164 63.200 0.440 0.000 0.906 401 S HN 0.349 nan 8.310 nan 0.000 0.528 402 E N 1.523 121.671 120.200 -0.086 0.000 2.502 402 E HA 0.033 4.383 4.350 -0.001 0.000 0.194 402 E C -0.747 175.750 176.600 -0.171 0.000 1.062 402 E CA 0.228 56.516 56.400 -0.186 0.000 0.867 402 E CB 0.217 29.730 29.700 -0.312 0.000 0.888 402 E HN 0.584 nan 8.360 nan 0.000 0.510 403 Y N -0.284 120.062 120.300 0.076 0.000 2.352 403 Y HA 0.489 5.038 4.550 -0.001 0.000 0.326 403 Y C 1.008 176.939 175.900 0.052 0.000 1.166 403 Y CA -0.773 57.368 58.100 0.068 0.000 1.182 403 Y CB 2.033 40.550 38.460 0.095 0.000 1.216 403 Y HN -0.150 nan 8.280 nan 0.000 0.474 404 G N 2.520 111.446 108.800 0.210 0.000 4.775 404 G HA2 0.221 4.181 3.960 -0.001 0.000 0.222 404 G HA3 0.221 4.181 3.960 -0.001 0.000 0.222 404 G C -0.180 174.745 174.900 0.041 0.000 0.974 404 G CA -0.183 44.977 45.100 0.100 0.000 0.614 404 G HN 0.539 nan 8.290 nan 0.000 0.427 405 L N -0.042 121.208 121.223 0.045 0.000 2.004 405 L HA 0.458 4.798 4.340 -0.001 0.000 0.205 405 L C 1.182 178.044 176.870 -0.014 0.000 1.089 405 L CA 1.831 56.660 54.840 -0.017 0.000 0.756 405 L CB -0.484 41.591 42.059 0.027 0.000 0.900 405 L HN 0.411 nan 8.230 nan 0.000 0.440 406 Q N -2.101 117.724 119.800 0.042 0.000 2.882 406 Q HA 0.725 5.065 4.340 -0.001 0.000 0.315 406 Q C -1.513 174.519 176.000 0.053 0.000 1.004 406 Q CA -0.672 55.169 55.803 0.063 0.000 0.777 406 Q CB 2.192 31.021 28.738 0.150 0.000 1.506 406 Q HN 0.305 nan 8.270 nan 0.000 0.489 407 A N 0.350 123.203 122.820 0.055 0.000 2.605 407 A HA 0.702 5.021 4.320 -0.001 0.000 0.294 407 A C -1.484 176.103 177.584 0.005 0.000 1.062 407 A CA -0.534 51.517 52.037 0.024 0.000 0.682 407 A CB 1.919 20.915 19.000 -0.006 0.000 1.278 407 A HN 0.440 nan 8.150 nan 0.000 0.410 408 S N 0.188 115.872 115.700 -0.025 0.000 2.513 408 S HA 0.785 5.254 4.470 -0.001 0.000 0.299 408 S C -0.761 173.712 174.600 -0.211 0.000 1.087 408 S CA -0.367 57.737 58.200 -0.160 0.000 1.012 408 S CB 1.093 64.206 63.200 -0.146 0.000 1.044 408 S HN 0.540 nan 8.310 nan 0.000 0.485 409 I N 2.472 122.808 120.570 -0.389 0.000 2.447 409 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 409 I C -1.517 174.356 176.117 -0.407 0.000 1.023 409 I CA -0.455 60.689 61.300 -0.259 0.000 1.083 409 I CB 1.289 39.162 38.000 -0.212 0.000 1.245 409 I HN 0.492 nan 8.210 nan 0.000 0.434 410 F N 4.452 124.389 119.950 -0.022 0.000 2.361 410 F HA 0.615 5.141 4.527 -0.001 0.000 0.364 410 F C 0.519 176.325 175.800 0.009 0.000 1.120 410 F CA -0.300 57.700 58.000 -0.000 0.000 1.102 410 F CB 1.666 40.672 39.000 0.011 0.000 1.183 410 F HN 0.388 nan 8.300 nan 0.000 0.476 411 T N 1.604 116.236 114.554 0.130 0.000 2.722 411 T HA 0.228 4.577 4.350 -0.001 0.000 0.314 411 T C -0.370 174.421 174.700 0.152 0.000 1.675 411 T CA -0.727 61.442 62.100 0.116 0.000 1.003 411 T CB 1.183 70.088 68.868 0.063 0.000 1.602 411 T HN 0.440 nan 8.240 nan 0.000 0.496 412 N N 1.319 120.119 118.700 0.167 0.000 2.187 412 N HA 0.153 4.892 4.740 -0.001 0.000 0.212 412 N C -0.810 174.855 175.510 0.258 0.000 1.152 412 N CA -0.069 53.115 53.050 0.223 0.000 0.872 412 N CB 0.581 39.156 38.487 0.147 0.000 1.025 412 N HN 0.543 nan 8.380 nan 0.000 0.514 413 D N 0.161 120.691 120.400 0.216 0.000 2.485 413 D HA 0.132 4.771 4.640 -0.001 0.000 0.221 413 D C 0.604 177.058 176.300 0.257 0.000 1.112 413 D CA -0.560 53.562 54.000 0.203 0.000 0.911 413 D CB 0.154 41.026 40.800 0.119 0.000 1.019 413 D HN -0.148 nan 8.370 nan 0.000 0.516 414 F N 3.063 123.062 119.950 0.082 0.000 2.113 414 F HA 0.005 4.531 4.527 -0.001 0.000 0.297 414 F C -0.599 175.322 175.800 0.201 0.000 1.103 414 F CA 0.463 58.550 58.000 0.146 0.000 1.248 414 F CB -1.333 37.755 39.000 0.148 0.000 0.999 414 F HN 0.397 nan 8.300 nan 0.000 0.475 415 P HA -0.193 nan 4.420 nan 0.000 0.216 415 P C 1.637 179.034 177.300 0.163 0.000 1.150 415 P CA 1.651 64.862 63.100 0.184 0.000 0.837 415 P CB -0.184 31.578 31.700 0.103 0.000 0.786 416 R N 0.076 120.653 120.500 0.128 0.000 2.073 416 R HA -0.029 4.310 4.340 -0.001 0.000 0.229 416 R C 2.061 178.393 176.300 0.053 0.000 1.120 416 R CA 1.526 57.675 56.100 0.081 0.000 0.967 416 R CB -0.906 29.434 30.300 0.066 0.000 0.862 416 R HN 0.037 nan 8.270 nan 0.000 0.436 417 A N 0.430 123.264 122.820 0.023 0.000 1.940 417 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 417 A C 1.951 179.459 177.584 -0.128 0.000 1.176 417 A CA 1.215 53.188 52.037 -0.106 0.000 0.631 417 A CB -0.724 18.112 19.000 -0.273 0.000 0.814 417 A HN 0.428 nan 8.150 nan 0.000 0.446 418 F N 0.166 120.048 119.950 -0.113 0.000 2.259 418 F HA 0.033 4.559 4.527 -0.001 0.000 0.298 418 F C 2.513 178.280 175.800 -0.056 0.000 1.088 418 F CA 1.120 59.068 58.000 -0.087 0.000 1.358 418 F CB -0.352 38.622 39.000 -0.045 0.000 1.040 418 F HN 0.296 nan 8.300 nan 0.000 0.505 419 G N -0.069 108.812 108.800 0.135 0.000 2.403 419 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 419 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 419 G C 1.747 176.660 174.900 0.022 0.000 1.154 419 G CA 0.777 45.922 45.100 0.074 0.000 0.784 419 G HN 0.336 nan 8.290 nan 0.000 0.538 420 I N 1.360 121.926 120.570 -0.007 0.000 2.202 420 I HA -0.128 4.042 4.170 -0.001 0.000 0.242 420 I C 3.279 179.360 176.117 -0.060 0.000 1.091 420 I CA 0.905 62.187 61.300 -0.030 0.000 1.368 420 I CB -0.184 37.789 38.000 -0.043 0.000 1.058 420 I HN 0.224 nan 8.210 nan 0.000 0.410 421 A N 0.468 123.219 122.820 -0.116 0.000 1.986 421 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 421 A C 2.160 179.685 177.584 -0.099 0.000 1.171 421 A CA 1.838 53.779 52.037 -0.161 0.000 0.640 421 A CB -0.635 18.174 19.000 -0.319 0.000 0.811 421 A HN 0.494 nan 8.150 nan 0.000 0.451 422 E N -0.536 119.634 120.200 -0.049 0.000 2.204 422 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 422 E C 2.074 178.663 176.600 -0.017 0.000 0.989 422 E CA 1.316 57.706 56.400 -0.017 0.000 0.824 422 E CB -0.143 29.569 29.700 0.020 0.000 0.756 422 E HN 0.812 nan 8.360 nan 0.000 0.477 423 Q N 0.115 119.905 119.800 -0.017 0.000 2.354 423 Q HA 0.114 4.453 4.340 -0.001 0.000 0.203 423 Q C 0.453 176.446 176.000 -0.011 0.000 0.933 423 Q CA 0.075 55.873 55.803 -0.009 0.000 0.901 423 Q CB 0.351 29.088 28.738 -0.001 0.000 1.007 423 Q HN 0.209 nan 8.270 nan 0.000 0.495 424 L N 2.552 123.760 121.223 -0.024 0.000 2.418 424 L HA 0.049 4.388 4.340 -0.001 0.000 0.274 424 L C 0.064 176.923 176.870 -0.018 0.000 1.135 424 L CA 0.162 54.991 54.840 -0.019 0.000 0.870 424 L CB 0.438 42.475 42.059 -0.036 0.000 1.154 424 L HN 0.120 nan 8.230 nan 0.000 0.462 425 E N 3.715 123.915 120.200 -0.001 0.000 1.972 425 E HA 0.179 4.529 4.350 -0.001 0.000 0.292 425 E C -0.340 176.259 176.600 -0.001 0.000 1.193 425 E CA -0.209 56.190 56.400 -0.002 0.000 1.228 425 E CB 0.230 29.935 29.700 0.009 0.000 1.167 425 E HN 0.452 nan 8.360 nan 0.000 0.479 426 V N -2.477 117.423 119.914 -0.023 0.000 3.165 426 V HA 0.709 4.828 4.120 -0.001 0.000 0.309 426 V C 0.915 176.970 176.094 -0.065 0.000 1.267 426 V CA -0.470 61.812 62.300 -0.030 0.000 1.067 426 V CB 1.190 33.000 31.823 -0.021 0.000 1.082 426 V HN 0.265 nan 8.190 nan 0.000 0.451 427 G N -0.267 108.480 108.800 -0.089 0.000 2.447 427 G HA2 0.371 4.330 3.960 -0.001 0.000 0.211 427 G HA3 0.371 4.330 3.960 -0.001 0.000 0.211 427 G C 0.465 175.291 174.900 -0.123 0.000 1.184 427 G CA 0.987 46.009 45.100 -0.130 0.000 0.813 427 G HN 0.867 nan 8.290 nan 0.000 0.540 428 T N -0.193 114.304 114.554 -0.094 0.000 2.876 428 T HA 0.560 4.909 4.350 -0.001 0.000 0.289 428 T C -1.264 173.359 174.700 -0.127 0.000 1.014 428 T CA -0.353 61.670 62.100 -0.128 0.000 0.986 428 T CB 2.847 71.665 68.868 -0.082 0.000 1.021 428 T HN -0.061 nan 8.240 nan 0.000 0.458 429 V N 3.224 122.991 119.914 -0.244 0.000 2.407 429 V HA 0.341 4.460 4.120 -0.001 0.000 0.291 429 V C -0.879 175.008 176.094 -0.345 0.000 1.018 429 V CA -0.805 61.357 62.300 -0.231 0.000 0.842 429 V CB 0.998 32.660 31.823 -0.268 0.000 0.996 429 V HN 0.869 nan 8.190 nan 0.000 0.426 430 H N 4.586 123.536 119.070 -0.200 0.000 2.517 430 H HA 0.524 5.079 4.556 -0.001 0.000 0.317 430 H C -0.101 175.023 175.328 -0.340 0.000 1.080 430 H CA -0.233 55.687 56.048 -0.215 0.000 1.301 430 H CB 1.112 30.787 29.762 -0.145 0.000 1.425 430 H HN 0.521 nan 8.280 nan 0.000 0.471 431 I N 3.862 124.274 120.570 -0.264 0.000 2.301 431 I HA 0.039 4.208 4.170 -0.001 0.000 0.292 431 I C 0.015 175.963 176.117 -0.282 0.000 1.046 431 I CA -0.339 60.731 61.300 -0.384 0.000 1.282 431 I CB 0.416 38.075 38.000 -0.569 0.000 1.409 431 I HN 0.786 nan 8.210 nan 0.000 0.484 432 N N 4.274 122.682 118.700 -0.487 0.000 2.776 432 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 432 N C -0.914 174.544 175.510 -0.087 0.000 1.111 432 N CA 0.707 53.587 53.050 -0.283 0.000 0.711 432 N CB -1.049 37.478 38.487 0.065 0.000 1.065 432 N HN 0.667 nan 8.380 nan 0.000 0.556 433 N N 0.165 118.706 118.700 -0.264 0.000 2.591 433 N HA 0.201 4.940 4.740 -0.001 0.000 0.263 433 N C -0.332 175.161 175.510 -0.029 0.000 1.308 433 N CA -0.680 52.373 53.050 0.005 0.000 0.837 433 N CB 1.691 40.200 38.487 0.038 0.000 1.548 433 N HN 0.152 nan 8.380 nan 0.000 0.493 434 K N -0.768 119.668 120.400 0.059 0.000 2.138 434 K HA 0.306 4.626 4.320 -0.001 0.000 0.251 434 K C 0.273 176.719 176.600 -0.257 0.000 1.015 434 K CA -0.316 55.986 56.287 0.024 0.000 0.917 434 K CB 0.108 32.631 32.500 0.039 0.000 1.021 434 K HN 0.558 nan 8.250 nan 0.000 0.485 435 T N -0.881 113.545 114.554 -0.213 0.000 2.860 435 T HA 0.215 4.564 4.350 -0.001 0.000 0.299 435 T C -0.206 174.300 174.700 -0.325 0.000 1.045 435 T CA -0.468 61.429 62.100 -0.339 0.000 1.071 435 T CB 0.583 69.430 68.868 -0.034 0.000 0.985 435 T HN 0.805 nan 8.240 nan 0.000 0.537 436 Q N -0.320 119.321 119.800 -0.265 0.000 2.791 436 Q HA 0.294 4.633 4.340 -0.001 0.000 0.280 436 Q C 0.250 176.268 176.000 0.029 0.000 0.928 436 Q CA -1.179 54.549 55.803 -0.124 0.000 0.819 436 Q CB 0.930 29.559 28.738 -0.182 0.000 1.552 436 Q HN 0.638 nan 8.270 nan 0.000 0.410 437 R N 1.115 121.544 120.500 -0.118 0.000 2.236 437 R HA 0.106 4.445 4.340 -0.001 0.000 0.208 437 R C 0.592 176.827 176.300 -0.109 0.000 1.036 437 R CA 1.006 56.952 56.100 -0.257 0.000 1.001 437 R CB -0.586 29.295 30.300 -0.699 0.000 0.896 437 R HN 0.840 nan 8.270 nan 0.000 0.464 438 G N 1.489 110.230 108.800 -0.100 0.000 2.927 438 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.302 438 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.302 438 G C -0.317 174.465 174.900 -0.196 0.000 0.283 438 G CA 1.212 46.249 45.100 -0.105 0.000 1.200 438 G HN 0.415 nan 8.290 nan 0.000 0.197 439 T N 1.961 116.317 114.554 -0.330 0.000 1.884 439 T HA -0.153 4.196 4.350 -0.001 0.000 0.603 439 T C 0.802 175.232 174.700 -0.449 0.000 0.914 439 T CA 0.607 62.378 62.100 -0.548 0.000 3.205 439 T CB -0.415 67.824 68.868 -1.047 0.000 1.886 439 T HN 0.777 nan 8.240 nan 0.000 0.439 440 D N 2.204 122.396 120.400 -0.347 0.000 2.392 440 D HA -0.072 4.568 4.640 -0.001 0.000 0.228 440 D C 1.891 178.081 176.300 -0.185 0.000 1.003 440 D CA 0.679 54.540 54.000 -0.232 0.000 0.917 440 D CB 0.040 40.700 40.800 -0.234 0.000 0.890 440 D HN 0.819 nan 8.370 nan 0.000 0.532 441 N N 0.134 118.667 118.700 -0.278 0.000 2.424 441 N HA -0.099 4.640 4.740 -0.001 0.000 0.178 441 N C 0.742 176.466 175.510 0.357 0.000 1.060 441 N CA 0.006 53.021 53.050 -0.060 0.000 0.901 441 N CB -0.142 38.267 38.487 -0.131 0.000 0.979 441 N HN 0.155 nan 8.380 nan 0.000 0.451 442 F N 2.701 122.701 119.950 0.083 0.000 2.418 442 F HA 0.266 4.792 4.527 -0.001 0.000 0.341 442 F C -1.573 174.284 175.800 0.094 0.000 1.120 442 F CA -2.347 55.715 58.000 0.104 0.000 1.232 442 F CB 0.661 39.686 39.000 0.042 0.000 1.175 442 F HN -0.166 nan 8.300 nan 0.000 0.569 443 P HA 0.011 nan 4.420 nan 0.000 0.271 443 P C -1.129 176.184 177.300 0.021 0.000 1.218 443 P CA 0.139 63.048 63.100 -0.319 0.000 0.780 443 P CB 0.770 32.065 31.700 -0.676 0.000 0.901 444 F N 5.062 124.941 119.950 -0.118 0.000 2.579 444 F HA 0.571 5.097 4.527 -0.001 0.000 0.325 444 F C -1.168 174.609 175.800 -0.038 0.000 1.162 444 F CA -0.781 57.197 58.000 -0.037 0.000 0.946 444 F CB 0.884 39.888 39.000 0.007 0.000 1.211 444 F HN 0.267 nan 8.300 nan 0.000 0.447 445 L N 3.302 124.143 121.223 -0.637 0.000 2.600 445 L HA 1.107 5.446 4.340 -0.001 0.000 0.257 445 L C -1.100 175.474 176.870 -0.492 0.000 1.048 445 L CA -1.074 53.465 54.840 -0.502 0.000 0.869 445 L CB 1.929 43.841 42.059 -0.244 0.000 1.482 445 L HN 0.722 nan 8.230 nan 0.000 0.408 446 G N -0.304 108.312 108.800 -0.307 0.000 2.563 446 G HA2 0.803 4.762 3.960 -0.001 0.000 0.302 446 G HA3 0.803 4.762 3.960 -0.001 0.000 0.302 446 G C -1.280 173.567 174.900 -0.088 0.000 1.301 446 G CA -0.307 44.682 45.100 -0.185 0.000 0.965 446 G HN 1.009 nan 8.290 nan 0.000 0.480 447 A N 0.711 123.505 122.820 -0.044 0.000 2.248 447 A HA 0.893 5.213 4.320 -0.001 0.000 0.316 447 A C 0.875 178.463 177.584 0.006 0.000 1.101 447 A CA 0.169 52.193 52.037 -0.022 0.000 0.875 447 A CB 0.590 19.579 19.000 -0.019 0.000 1.207 447 A HN 1.039 nan 8.150 nan 0.000 0.504 448 K N -0.956 119.443 120.400 -0.003 0.000 1.779 448 K HA -0.217 4.102 4.320 -0.001 0.000 0.128 448 K C 0.313 176.913 176.600 0.001 0.000 1.288 448 K CA 2.322 58.605 56.287 -0.007 0.000 0.398 448 K CB -0.752 31.744 32.500 -0.007 0.000 0.609 448 K HN 0.690 nan 8.250 nan 0.000 0.874 449 K N 0.926 121.323 120.400 -0.005 0.000 2.596 449 K HA 0.175 4.494 4.320 -0.001 0.000 0.211 449 K C 0.449 177.120 176.600 0.118 0.000 1.046 449 K CA 0.260 56.553 56.287 0.010 0.000 1.202 449 K CB 0.457 32.907 32.500 -0.083 0.000 0.925 449 K HN 0.203 nan 8.250 nan 0.000 0.486 450 S N 0.421 116.199 115.700 0.131 0.000 2.556 450 S HA 0.177 4.646 4.470 -0.001 0.000 0.216 450 S C 0.547 175.196 174.600 0.082 0.000 0.970 450 S CA 0.138 58.434 58.200 0.161 0.000 0.912 450 S CB 0.700 63.978 63.200 0.130 0.000 0.790 450 S HN 0.649 nan 8.310 nan 0.000 0.504 451 G N 0.243 109.079 108.800 0.059 0.000 2.359 451 G HA2 0.489 4.448 3.960 -0.001 0.000 0.293 451 G HA3 0.489 4.448 3.960 -0.001 0.000 0.293 451 G C -2.020 172.895 174.900 0.024 0.000 1.300 451 G CA -0.206 44.923 45.100 0.049 0.000 0.888 451 G HN 0.457 nan 8.290 nan 0.000 0.541 452 A N -0.950 121.890 122.820 0.033 0.000 2.427 452 A HA 1.168 5.488 4.320 -0.001 0.000 0.298 452 A C 0.497 178.102 177.584 0.035 0.000 1.036 452 A CA 0.805 52.853 52.037 0.019 0.000 0.701 452 A CB 1.287 20.293 19.000 0.011 0.000 1.250 452 A HN 2.914 nan 8.150 nan 0.000 0.412 453 G N 0.269 109.086 108.800 0.028 0.000 2.699 453 G HA2 0.140 4.099 3.960 -0.001 0.000 0.686 453 G HA3 0.140 4.099 3.960 -0.001 0.000 0.686 453 G C -0.800 174.125 174.900 0.042 0.000 1.301 453 G CA -0.384 44.753 45.100 0.063 0.000 0.816 453 G HN 1.279 nan 8.290 nan 0.000 0.595 454 I N 1.705 122.318 120.570 0.071 0.000 2.378 454 I HA 0.364 4.534 4.170 -0.001 0.000 0.291 454 I C 0.684 176.881 176.117 0.134 0.000 0.992 454 I CA -0.805 60.511 61.300 0.027 0.000 1.154 454 I CB 1.607 39.590 38.000 -0.029 0.000 1.315 454 I HN 0.578 nan 8.210 nan 0.000 0.448 455 Q N 3.416 123.302 119.800 0.143 0.000 2.738 455 Q HA 0.747 5.086 4.340 -0.001 0.000 0.197 455 Q C -0.024 176.166 176.000 0.316 0.000 1.012 455 Q CA -0.750 55.215 55.803 0.269 0.000 0.968 455 Q CB 1.939 30.877 28.738 0.334 0.000 1.590 455 Q HN 0.871 nan 8.270 nan 0.000 0.490 456 G N -0.984 108.013 108.800 0.328 0.000 2.674 456 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 456 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 456 G C 0.314 175.424 174.900 0.350 0.000 1.195 456 G CA -0.414 44.896 45.100 0.350 0.000 0.776 456 G HN 0.298 nan 8.290 nan 0.000 0.654 457 V N 2.334 122.379 119.914 0.218 0.000 2.222 457 V HA -0.304 3.815 4.120 -0.001 0.000 0.252 457 V C 3.052 179.226 176.094 0.133 0.000 1.060 457 V CA 3.103 65.515 62.300 0.186 0.000 1.027 457 V CB -0.687 31.294 31.823 0.263 0.000 0.644 457 V HN 0.955 nan 8.190 nan 0.000 0.448 458 K N -1.020 119.397 120.400 0.028 0.000 2.074 458 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 458 K C 2.164 178.605 176.600 -0.265 0.000 1.048 458 K CA 2.251 58.416 56.287 -0.204 0.000 0.926 458 K CB -0.324 31.923 32.500 -0.422 0.000 0.713 458 K HN 0.625 nan 8.250 nan 0.000 0.444 459 Y N 0.480 120.841 120.300 0.102 0.000 2.263 459 Y HA -0.093 4.456 4.550 -0.001 0.000 0.292 459 Y C 2.632 178.589 175.900 0.095 0.000 1.130 459 Y CA 1.001 59.158 58.100 0.094 0.000 1.179 459 Y CB -0.428 38.092 38.460 0.101 0.000 0.998 459 Y HN 0.037 nan 8.280 nan 0.000 0.532 460 S N 0.571 116.411 115.700 0.233 0.000 2.359 460 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 460 S C 2.051 176.698 174.600 0.079 0.000 1.035 460 S CA 1.629 59.926 58.200 0.161 0.000 1.018 460 S CB -0.606 62.680 63.200 0.142 0.000 0.876 460 S HN 0.372 nan 8.310 nan 0.000 0.448 461 I N 1.451 122.054 120.570 0.056 0.000 2.127 461 I HA -0.222 3.947 4.170 -0.001 0.000 0.241 461 I C 2.594 178.722 176.117 0.017 0.000 1.075 461 I CA 1.409 62.722 61.300 0.023 0.000 1.334 461 I CB -0.443 37.568 38.000 0.017 0.000 1.040 461 I HN 0.304 nan 8.210 nan 0.000 0.405 462 E N 0.757 120.971 120.200 0.025 0.000 2.118 462 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 462 E C 2.269 178.911 176.600 0.070 0.000 0.992 462 E CA 1.360 57.783 56.400 0.037 0.000 0.804 462 E CB -0.171 29.550 29.700 0.036 0.000 0.741 462 E HN 0.527 nan 8.360 nan 0.000 0.458 463 A N 0.399 123.281 122.820 0.104 0.000 1.969 463 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 463 A C 1.825 179.467 177.584 0.097 0.000 1.169 463 A CA 0.960 53.096 52.037 0.164 0.000 0.635 463 A CB -0.102 19.044 19.000 0.243 0.000 0.810 463 A HN 0.150 nan 8.150 nan 0.000 0.445 464 M N 0.917 120.447 119.600 -0.117 0.000 2.637 464 M HA 0.111 4.590 4.480 -0.001 0.000 0.286 464 M C -0.089 176.115 176.300 -0.160 0.000 1.246 464 M CA 0.192 55.253 55.300 -0.398 0.000 0.978 464 M CB -0.046 32.219 32.600 -0.558 0.000 1.417 464 M HN 0.473 nan 8.290 nan 0.000 0.487 465 T N -4.032 110.504 114.554 -0.029 0.000 2.901 465 T HA 0.635 4.984 4.350 -0.001 0.000 0.293 465 T C -0.324 174.404 174.700 0.046 0.000 1.084 465 T CA -0.672 61.437 62.100 0.014 0.000 1.008 465 T CB 2.939 71.826 68.868 0.032 0.000 1.170 465 T HN -0.013 nan 8.240 nan 0.000 0.509 466 T N -0.641 113.941 114.554 0.047 0.000 2.676 466 T HA 0.745 5.095 4.350 -0.001 0.000 0.269 466 T C -1.373 173.352 174.700 0.042 0.000 0.952 466 T CA -0.580 61.551 62.100 0.051 0.000 1.040 466 T CB 1.659 70.558 68.868 0.052 0.000 1.352 466 T HN 0.673 nan 8.240 nan 0.000 0.554 467 V N 1.555 121.491 119.914 0.037 0.000 2.823 467 V HA 0.788 4.907 4.120 -0.001 0.000 0.312 467 V C -1.266 174.845 176.094 0.028 0.000 1.072 467 V CA -0.731 61.587 62.300 0.031 0.000 0.937 467 V CB 2.147 33.985 31.823 0.026 0.000 1.013 467 V HN 0.834 nan 8.190 nan 0.000 0.430 468 K N 2.729 123.146 120.400 0.029 0.000 2.535 468 K HA 0.563 4.883 4.320 -0.001 0.000 0.253 468 K C -0.824 175.793 176.600 0.029 0.000 0.953 468 K CA 0.046 56.350 56.287 0.028 0.000 0.863 468 K CB 1.671 34.189 32.500 0.030 0.000 1.111 468 K HN 0.616 nan 8.250 nan 0.000 0.431 469 S N 3.499 119.214 115.700 0.025 0.000 2.442 469 S HA 0.571 5.040 4.470 -0.001 0.000 0.297 469 S C -1.029 173.595 174.600 0.039 0.000 1.131 469 S CA -0.581 57.634 58.200 0.025 0.000 1.092 469 S CB 0.632 63.838 63.200 0.010 0.000 0.998 469 S HN 0.338 nan 8.310 nan 0.000 0.478 470 V N 6.367 126.319 119.914 0.063 0.000 2.350 470 V HA 0.449 4.568 4.120 -0.001 0.000 0.285 470 V C -0.506 175.672 176.094 0.141 0.000 1.014 470 V CA -0.656 61.707 62.300 0.105 0.000 0.831 470 V CB 1.480 33.381 31.823 0.130 0.000 1.000 470 V HN 0.748 nan 8.190 nan 0.000 0.433 471 V N 6.707 126.689 119.914 0.113 0.000 2.398 471 V HA 0.697 4.816 4.120 -0.001 0.000 0.286 471 V C -0.374 175.815 176.094 0.159 0.000 1.026 471 V CA -0.492 61.841 62.300 0.055 0.000 0.868 471 V CB 1.170 32.989 31.823 -0.006 0.000 0.982 471 V HN 0.802 nan 8.190 nan 0.000 0.443 472 F N 1.228 121.178 119.950 -0.000 0.000 2.685 472 F HA 0.841 5.367 4.527 -0.001 0.000 0.315 472 F C -1.086 174.716 175.800 0.003 0.000 1.126 472 F CA -1.273 56.727 58.000 0.001 0.000 0.950 472 F CB 1.471 40.472 39.000 0.001 0.000 1.360 472 F HN 0.298 nan 8.300 nan 0.000 0.469 473 D N 1.724 122.229 120.400 0.176 0.000 2.185 473 D HA 0.513 5.152 4.640 -0.001 0.000 0.247 473 D C -0.372 176.035 176.300 0.178 0.000 1.027 473 D CA -0.076 53.963 54.000 0.065 0.000 0.861 473 D CB 2.291 43.124 40.800 0.055 0.000 1.202 473 D HN 0.552 nan 8.370 nan 0.000 0.453 474 I N 2.372 122.993 120.570 0.084 0.000 2.365 474 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 474 I C 0.820 176.982 176.117 0.074 0.000 1.004 474 I CA -0.624 60.749 61.300 0.122 0.000 1.311 474 I CB 0.715 38.762 38.000 0.078 0.000 1.401 474 I HN -0.037 nan 8.210 nan 0.000 0.491 475 K N 0.000 120.445 120.400 0.076 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 475 K CA 0.000 56.316 56.287 0.049 0.000 0.838 475 K CB 0.000 32.526 32.500 0.044 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543