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_D DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 K N 2.390 122.770 120.400 -0.033 0.000 2.278 3 K HA 0.275 4.594 4.320 -0.000 0.000 0.289 3 K C -0.215 176.331 176.600 -0.090 0.000 1.080 3 K CA -0.168 56.061 56.287 -0.096 0.000 0.934 3 K CB 0.192 32.644 32.500 -0.079 0.000 1.093 3 K HN 0.569 nan 8.250 nan 0.000 0.459 4 Q N 3.570 123.292 119.800 -0.130 0.000 2.360 4 Q HA 0.162 4.501 4.340 -0.000 0.000 0.254 4 Q C -1.083 174.842 176.000 -0.126 0.000 0.975 4 Q CA -0.514 55.257 55.803 -0.053 0.000 0.912 4 Q CB 0.860 29.584 28.738 -0.024 0.000 1.212 4 Q HN 0.471 nan 8.270 nan 0.000 0.452 5 Y N 1.392 121.689 120.300 -0.005 0.000 2.300 5 Y HA 0.254 4.804 4.550 -0.000 0.000 0.328 5 Y C 0.458 176.396 175.900 0.065 0.000 1.270 5 Y CA -0.018 58.088 58.100 0.011 0.000 1.352 5 Y CB 0.930 39.405 38.460 0.025 0.000 1.286 5 Y HN 0.316 nan 8.280 nan 0.000 0.536 6 K N 1.231 121.797 120.400 0.277 0.000 2.340 6 K HA 0.360 4.680 4.320 -0.000 0.000 0.244 6 K C -1.127 175.771 176.600 0.498 0.000 0.973 6 K CA -1.260 55.226 56.287 0.332 0.000 0.828 6 K CB 1.386 34.094 32.500 0.347 0.000 1.226 6 K HN 0.505 nan 8.250 nan 0.000 0.437 7 N N 1.031 119.938 118.700 0.345 0.000 2.524 7 N HA 0.107 4.847 4.740 -0.000 0.000 0.283 7 N C -1.248 174.389 175.510 0.212 0.000 1.142 7 N CA -0.170 53.034 53.050 0.256 0.000 0.984 7 N CB 0.584 39.122 38.487 0.085 0.000 1.155 7 N HN 0.443 nan 8.380 nan 0.000 0.467 8 Y N 1.970 122.167 120.300 -0.173 0.000 2.425 8 Y HA 0.329 4.879 4.550 -0.000 0.000 0.347 8 Y C -0.751 174.931 175.900 -0.362 0.000 0.976 8 Y CA -0.495 57.252 58.100 -0.589 0.000 1.190 8 Y CB 0.335 38.317 38.460 -0.796 0.000 1.136 8 Y HN 0.091 nan 8.280 nan 0.000 0.517 9 V N 6.160 125.725 119.914 -0.582 0.000 2.483 9 V HA 0.219 4.339 4.120 -0.000 0.000 0.297 9 V C -0.028 175.765 176.094 -0.502 0.000 1.027 9 V CA -1.478 60.562 62.300 -0.433 0.000 0.855 9 V CB 1.528 33.267 31.823 -0.140 0.000 0.995 9 V HN 0.831 nan 8.190 nan 0.000 0.424 10 N N 3.632 122.026 118.700 -0.511 0.000 2.686 10 N HA -0.223 4.517 4.740 -0.000 0.000 0.261 10 N C 1.212 176.463 175.510 -0.431 0.000 1.001 10 N CA 1.729 54.532 53.050 -0.411 0.000 0.764 10 N CB -0.824 37.491 38.487 -0.287 0.000 0.898 10 N HN 1.691 nan 8.380 nan 0.000 0.544 11 G N -0.703 107.655 108.800 -0.736 0.000 2.189 11 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 11 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 11 G C -0.126 174.511 174.900 -0.438 0.000 0.975 11 G CA 1.013 45.796 45.100 -0.529 0.000 0.644 11 G HN 0.671 nan 8.290 nan 0.000 0.537 12 E N -1.714 118.139 120.200 -0.578 0.000 2.369 12 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 12 E C -0.945 175.481 176.600 -0.289 0.000 0.909 12 E CA -1.124 55.127 56.400 -0.247 0.000 0.775 12 E CB 1.181 30.841 29.700 -0.067 0.000 1.270 12 E HN 0.255 nan 8.360 nan 0.000 0.445 13 W N 1.681 123.053 121.300 0.120 0.000 2.361 13 W HA 0.382 5.041 4.660 -0.000 0.000 0.309 13 W C -0.105 176.457 176.519 0.072 0.000 1.122 13 W CA -0.436 56.999 57.345 0.151 0.000 1.208 13 W CB 0.991 30.553 29.460 0.170 0.000 1.246 13 W HN 0.067 nan 8.180 nan 0.000 0.490 14 K N 4.005 124.565 120.400 0.267 0.000 2.427 14 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 14 K C -0.804 175.874 176.600 0.130 0.000 0.931 14 K CA -0.944 55.431 56.287 0.146 0.000 0.793 14 K CB 2.283 34.821 32.500 0.063 0.000 1.211 14 K HN 0.317 nan 8.250 nan 0.000 0.426 15 L N 0.760 122.037 121.223 0.089 0.000 2.416 15 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 15 L C 0.168 177.058 176.870 0.034 0.000 1.065 15 L CA -0.498 54.382 54.840 0.066 0.000 0.798 15 L CB 1.718 43.805 42.059 0.047 0.000 1.267 15 L HN 0.611 nan 8.230 nan 0.000 0.467 16 S N -1.248 114.466 115.700 0.023 0.000 2.677 16 S HA 0.172 4.641 4.470 -0.000 0.000 0.304 16 S C 0.599 175.198 174.600 -0.002 0.000 1.108 16 S CA -0.673 57.528 58.200 0.002 0.000 0.944 16 S CB 1.885 65.083 63.200 -0.002 0.000 1.127 16 S HN 0.644 nan 8.310 nan 0.000 0.511 17 E N 0.523 120.715 120.200 -0.012 0.000 2.153 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 17 E C -0.284 176.313 176.600 -0.006 0.000 0.988 17 E CA 0.981 57.374 56.400 -0.011 0.000 0.811 17 E CB 0.112 29.801 29.700 -0.018 0.000 0.746 17 E HN 0.354 nan 8.360 nan 0.000 0.466 18 N N 0.523 119.219 118.700 -0.006 0.000 2.362 18 N HA 0.180 4.920 4.740 -0.000 0.000 0.299 18 N C -0.716 174.797 175.510 0.006 0.000 1.170 18 N CA -0.395 52.655 53.050 -0.001 0.000 0.825 18 N CB 1.728 40.212 38.487 -0.005 0.000 1.299 18 N HN 0.145 nan 8.380 nan 0.000 0.502 19 E N -0.196 120.010 120.200 0.011 0.000 2.433 19 E HA 0.649 4.998 4.350 -0.000 0.000 0.273 19 E C -1.201 175.408 176.600 0.015 0.000 0.950 19 E CA -0.739 55.671 56.400 0.017 0.000 0.796 19 E CB 1.671 31.383 29.700 0.020 0.000 1.330 19 E HN 0.382 nan 8.360 nan 0.000 0.455 20 I N 1.094 121.672 120.570 0.013 0.000 2.466 20 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 20 I C -0.580 175.527 176.117 -0.016 0.000 1.026 20 I CA -0.944 60.362 61.300 0.010 0.000 1.078 20 I CB 2.024 40.030 38.000 0.010 0.000 1.249 20 I HN 0.361 nan 8.210 nan 0.000 0.429 21 K N 6.180 126.560 120.400 -0.033 0.000 2.234 21 K HA 0.534 4.854 4.320 -0.000 0.000 0.282 21 K C -0.741 175.685 176.600 -0.290 0.000 1.039 21 K CA -0.554 55.632 56.287 -0.169 0.000 0.928 21 K CB 1.329 33.722 32.500 -0.179 0.000 1.039 21 K HN 0.359 nan 8.250 nan 0.000 0.470 22 I N 3.707 124.055 120.570 -0.369 0.000 2.392 22 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 22 I C -0.260 175.545 176.117 -0.520 0.000 0.985 22 I CA -0.677 60.450 61.300 -0.289 0.000 1.221 22 I CB 0.572 38.487 38.000 -0.141 0.000 1.366 22 I HN 0.520 nan 8.210 nan 0.000 0.467 23 Y N 2.323 122.633 120.300 0.017 0.000 2.562 23 Y HA 0.365 4.915 4.550 -0.000 0.000 0.343 23 Y C 0.328 176.240 175.900 0.020 0.000 1.025 23 Y CA -0.979 57.133 58.100 0.019 0.000 1.082 23 Y CB 1.304 39.773 38.460 0.014 0.000 1.264 23 Y HN 0.451 nan 8.280 nan 0.000 0.478 24 E N 3.122 123.432 120.200 0.183 0.000 2.223 24 E HA 0.123 4.473 4.350 -0.000 0.000 0.282 24 E C -1.982 174.684 176.600 0.110 0.000 1.046 24 E CA -1.672 54.798 56.400 0.116 0.000 0.857 24 E CB 0.815 30.571 29.700 0.094 0.000 1.055 24 E HN 0.385 nan 8.360 nan 0.000 0.409 25 P HA -0.206 nan 4.420 nan 0.000 0.221 25 P C 0.711 178.045 177.300 0.057 0.000 1.145 25 P CA 1.055 64.194 63.100 0.065 0.000 0.795 25 P CB 0.306 32.040 31.700 0.056 0.000 0.775 26 A N -0.744 122.115 122.820 0.065 0.000 1.997 26 A HA 0.006 4.325 4.320 -0.000 0.000 0.212 26 A C 2.117 179.728 177.584 0.045 0.000 1.178 26 A CA 1.560 53.630 52.037 0.055 0.000 0.698 26 A CB -0.697 18.339 19.000 0.061 0.000 0.842 26 A HN 0.305 nan 8.150 nan 0.000 0.458 27 S N -3.459 112.272 115.700 0.052 0.000 2.554 27 S HA 0.431 4.901 4.470 -0.000 0.000 0.227 27 S C 1.438 176.065 174.600 0.044 0.000 1.050 27 S CA 1.156 59.383 58.200 0.044 0.000 0.927 27 S CB 0.348 63.576 63.200 0.047 0.000 0.859 27 S HN 1.814 nan 8.310 nan 0.000 0.494 28 G N 1.488 110.327 108.800 0.066 0.000 2.176 28 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.253 28 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.253 28 G C 0.345 175.336 174.900 0.151 0.000 0.979 28 G CA -0.050 45.082 45.100 0.054 0.000 0.641 28 G HN 1.350 nan 8.290 nan 0.000 0.530 29 A N 0.309 123.224 122.820 0.158 0.000 2.498 29 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 29 A C 0.585 178.338 177.584 0.282 0.000 1.068 29 A CA 0.842 52.991 52.037 0.186 0.000 0.766 29 A CB 0.247 19.310 19.000 0.106 0.000 1.003 29 A HN 0.736 nan 8.150 nan 0.000 0.497 30 E N 1.826 122.191 120.200 0.274 0.000 2.344 30 E HA 0.186 4.536 4.350 -0.000 0.000 0.270 30 E C 0.236 176.812 176.600 -0.040 0.000 1.021 30 E CA -0.235 56.169 56.400 0.006 0.000 0.887 30 E CB 0.398 30.101 29.700 0.004 0.000 0.997 30 E HN 0.716 nan 8.360 nan 0.000 0.429 31 L N 3.495 124.645 121.223 -0.122 0.000 2.408 31 L HA 0.311 4.651 4.340 -0.000 0.000 0.215 31 L C 0.954 177.835 176.870 0.019 0.000 1.081 31 L CA 0.914 55.735 54.840 -0.032 0.000 0.840 31 L CB 0.205 42.240 42.059 -0.040 0.000 1.002 31 L HN 0.838 nan 8.230 nan 0.000 0.468 32 G N -0.851 107.928 108.800 -0.035 0.000 2.350 32 G HA2 0.126 4.085 3.960 -0.000 0.000 0.276 32 G HA3 0.126 4.085 3.960 -0.000 0.000 0.276 32 G C -1.415 173.491 174.900 0.010 0.000 1.313 32 G CA 0.045 45.192 45.100 0.078 0.000 0.903 32 G HN 0.139 nan 8.290 nan 0.000 0.490 33 S N -1.709 114.059 115.700 0.113 0.000 2.595 33 S HA 0.899 5.369 4.470 -0.000 0.000 0.281 33 S C -0.531 174.146 174.600 0.128 0.000 1.117 33 S CA 0.013 58.244 58.200 0.052 0.000 0.873 33 S CB 1.621 64.835 63.200 0.023 0.000 1.108 33 S HN 2.294 nan 8.310 nan 0.000 0.477 34 V N -2.178 117.775 119.914 0.065 0.000 2.823 34 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 34 V C -3.238 172.889 176.094 0.055 0.000 1.072 34 V CA -2.892 59.456 62.300 0.080 0.000 0.937 34 V CB 1.139 32.978 31.823 0.026 0.000 1.013 34 V HN 0.744 nan 8.190 nan 0.000 0.430 35 P HA 0.352 nan 4.420 nan 0.000 0.268 35 P C -0.522 176.786 177.300 0.015 0.000 1.208 35 P CA 0.197 63.321 63.100 0.039 0.000 0.777 35 P CB 0.663 32.392 31.700 0.049 0.000 0.875 36 A N 3.788 126.610 122.820 0.004 0.000 2.654 36 A HA 0.391 4.711 4.320 -0.000 0.000 0.345 36 A C 0.273 177.845 177.584 -0.020 0.000 1.368 36 A CA -0.599 51.433 52.037 -0.007 0.000 0.895 36 A CB -0.610 18.387 19.000 -0.005 0.000 1.143 36 A HN 0.451 nan 8.150 nan 0.000 0.490 37 M N 1.905 121.489 119.600 -0.027 0.000 2.252 37 M HA 0.076 4.556 4.480 -0.000 0.000 0.329 37 M C 1.017 177.279 176.300 -0.064 0.000 1.101 37 M CA 0.440 55.714 55.300 -0.043 0.000 1.117 37 M CB 0.617 33.185 32.600 -0.053 0.000 1.563 37 M HN 0.789 nan 8.290 nan 0.000 0.445 38 S N 0.207 115.861 115.700 -0.077 0.000 2.654 38 S HA 0.268 4.737 4.470 -0.000 0.000 0.283 38 S C 1.162 175.667 174.600 -0.159 0.000 1.180 38 S CA -0.311 57.823 58.200 -0.111 0.000 1.021 38 S CB 1.296 64.442 63.200 -0.091 0.000 1.018 38 S HN 0.831 nan 8.310 nan 0.000 0.532 39 T N -0.774 113.607 114.554 -0.288 0.000 2.849 39 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 39 T C 1.137 175.741 174.700 -0.160 0.000 1.066 39 T CA 1.619 63.421 62.100 -0.496 0.000 1.130 39 T CB -0.685 67.541 68.868 -1.070 0.000 0.864 39 T HN 0.688 nan 8.240 nan 0.000 0.481 40 E N 1.284 121.422 120.200 -0.103 0.000 2.152 40 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 40 E C 2.315 178.920 176.600 0.008 0.000 0.983 40 E CA 1.033 57.424 56.400 -0.014 0.000 0.818 40 E CB -0.166 29.515 29.700 -0.032 0.000 0.758 40 E HN 0.701 nan 8.360 nan 0.000 0.467 41 E N -0.216 119.965 120.200 -0.031 0.000 2.152 41 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 41 E C 1.881 178.458 176.600 -0.038 0.000 0.983 41 E CA 0.632 57.023 56.400 -0.014 0.000 0.818 41 E CB 0.200 29.876 29.700 -0.040 0.000 0.758 41 E HN 0.060 nan 8.360 nan 0.000 0.467 42 V N 1.839 121.702 119.914 -0.085 0.000 2.427 42 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 42 V C 1.506 177.391 176.094 -0.348 0.000 1.051 42 V CA 1.773 63.925 62.300 -0.246 0.000 1.048 42 V CB -0.352 31.431 31.823 -0.068 0.000 0.666 42 V HN 0.208 nan 8.190 nan 0.000 0.456 43 D N -0.945 119.441 120.400 -0.023 0.000 2.144 43 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 43 D C 1.891 178.217 176.300 0.044 0.000 0.984 43 D CA 1.493 55.545 54.000 0.088 0.000 0.834 43 D CB -0.257 40.684 40.800 0.235 0.000 0.955 43 D HN 0.615 nan 8.370 nan 0.000 0.465 44 Y N 0.859 121.111 120.300 -0.079 0.000 2.314 44 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 44 Y C 2.160 177.992 175.900 -0.114 0.000 1.129 44 Y CA 0.724 58.778 58.100 -0.076 0.000 1.201 44 Y CB 0.126 38.539 38.460 -0.078 0.000 0.999 44 Y HN -0.229 nan 8.280 nan 0.000 0.541 45 V N -0.455 119.321 119.914 -0.230 0.000 2.307 45 V HA -0.304 3.815 4.120 -0.000 0.000 0.245 45 V C 1.906 177.879 176.094 -0.202 0.000 1.045 45 V CA 1.876 63.993 62.300 -0.304 0.000 1.024 45 V CB -0.831 30.803 31.823 -0.315 0.000 0.651 45 V HN 0.408 nan 8.190 nan 0.000 0.449 46 Y N 0.576 120.722 120.300 -0.256 0.000 2.242 46 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 46 Y C 2.536 178.302 175.900 -0.223 0.000 1.137 46 Y CA 0.647 58.587 58.100 -0.267 0.000 1.181 46 Y CB -1.402 36.815 38.460 -0.406 0.000 0.989 46 Y HN 0.221 nan 8.280 nan 0.000 0.527 47 A N -0.781 122.010 122.820 -0.049 0.000 1.969 47 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 47 A C 2.495 179.972 177.584 -0.179 0.000 1.169 47 A CA 1.773 53.762 52.037 -0.080 0.000 0.635 47 A CB -0.833 18.141 19.000 -0.044 0.000 0.810 47 A HN 0.374 nan 8.150 nan 0.000 0.445 48 S N -0.028 115.467 115.700 -0.341 0.000 2.355 48 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 48 S C 2.342 176.806 174.600 -0.227 0.000 1.031 48 S CA 1.175 59.151 58.200 -0.373 0.000 0.993 48 S CB -0.467 62.394 63.200 -0.565 0.000 0.859 48 S HN 0.787 nan 8.310 nan 0.000 0.453 49 A N 2.192 124.898 122.820 -0.190 0.000 1.877 49 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 49 A C 2.019 179.543 177.584 -0.101 0.000 1.186 49 A CA 1.243 53.193 52.037 -0.146 0.000 0.620 49 A CB -0.370 18.558 19.000 -0.119 0.000 0.822 49 A HN 0.254 nan 8.150 nan 0.000 0.443 50 K N 0.083 120.434 120.400 -0.081 0.000 2.209 50 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 50 K C 1.880 178.457 176.600 -0.039 0.000 1.048 50 K CA 1.473 57.729 56.287 -0.051 0.000 0.940 50 K CB -0.281 32.195 32.500 -0.039 0.000 0.729 50 K HN 0.630 nan 8.250 nan 0.000 0.451 51 K N 0.690 121.056 120.400 -0.056 0.000 2.103 51 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 51 K C 1.871 178.453 176.600 -0.030 0.000 1.052 51 K CA 0.982 57.244 56.287 -0.042 0.000 0.945 51 K CB 0.072 32.535 32.500 -0.061 0.000 0.722 51 K HN 0.053 nan 8.250 nan 0.000 0.443 52 A N 0.839 123.629 122.820 -0.050 0.000 2.123 52 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 52 A C 1.968 179.572 177.584 0.033 0.000 1.152 52 A CA 0.398 52.420 52.037 -0.026 0.000 0.728 52 A CB -0.228 18.721 19.000 -0.085 0.000 0.814 52 A HN 0.327 nan 8.150 nan 0.000 0.464 53 Q N 0.317 120.132 119.800 0.025 0.000 2.045 53 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 53 Q C -0.640 175.432 176.000 0.120 0.000 0.991 53 Q CA 2.390 58.246 55.803 0.089 0.000 0.851 53 Q CB -1.245 27.520 28.738 0.045 0.000 0.911 53 Q HN 0.422 nan 8.270 nan 0.000 0.418 54 P HA -0.162 nan 4.420 nan 0.000 0.216 54 P C 0.849 178.184 177.300 0.058 0.000 1.157 54 P CA 2.348 65.477 63.100 0.048 0.000 0.880 54 P CB -0.359 31.358 31.700 0.029 0.000 0.791 55 A N -1.553 121.316 122.820 0.082 0.000 2.014 55 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 55 A C 2.213 179.883 177.584 0.143 0.000 1.163 55 A CA 0.931 53.022 52.037 0.090 0.000 0.652 55 A CB -1.780 17.275 19.000 0.092 0.000 0.808 55 A HN 0.327 nan 8.150 nan 0.000 0.449 56 W N 0.706 121.990 121.300 -0.026 0.000 2.407 56 W HA -0.121 4.539 4.660 -0.000 0.000 0.305 56 W C 2.248 178.736 176.519 -0.052 0.000 1.196 56 W CA 1.382 58.709 57.345 -0.029 0.000 1.311 56 W CB -0.224 29.212 29.460 -0.039 0.000 1.135 56 W HN 0.357 nan 8.180 nan 0.000 0.514 57 R N 0.975 121.470 120.500 -0.009 0.000 2.152 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 57 R C 2.108 178.292 176.300 -0.194 0.000 1.117 57 R CA 1.550 57.555 56.100 -0.158 0.000 0.981 57 R CB -0.503 29.771 30.300 -0.044 0.000 0.870 57 R HN 0.124 nan 8.270 nan 0.000 0.451 58 A N 0.909 123.662 122.820 -0.112 0.000 2.119 58 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 58 A C 1.056 178.559 177.584 -0.135 0.000 1.152 58 A CA 0.181 52.160 52.037 -0.096 0.000 0.708 58 A CB -0.113 18.865 19.000 -0.035 0.000 0.805 58 A HN 0.203 nan 8.150 nan 0.000 0.460 59 L N 0.666 121.764 121.223 -0.208 0.000 2.476 59 L HA 0.167 4.507 4.340 -0.000 0.000 0.255 59 L C 1.099 177.808 176.870 -0.268 0.000 1.218 59 L CA -0.224 54.483 54.840 -0.221 0.000 0.819 59 L CB 0.560 42.432 42.059 -0.312 0.000 1.119 59 L HN 0.419 nan 8.230 nan 0.000 0.485 60 S N -0.994 114.589 115.700 -0.195 0.000 2.601 60 S HA 0.155 4.625 4.470 -0.000 0.000 0.271 60 S C 0.783 175.267 174.600 -0.193 0.000 1.305 60 S CA -0.552 57.559 58.200 -0.148 0.000 1.022 60 S CB 0.670 63.835 63.200 -0.058 0.000 0.940 60 S HN 0.430 nan 8.310 nan 0.000 0.525 61 Y N 1.062 121.284 120.300 -0.131 0.000 2.114 61 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 61 Y C 2.200 178.032 175.900 -0.112 0.000 1.165 61 Y CA 1.799 59.820 58.100 -0.130 0.000 1.148 61 Y CB -0.339 38.066 38.460 -0.092 0.000 0.972 61 Y HN 0.761 nan 8.280 nan 0.000 0.504 62 I N -0.031 120.586 120.570 0.078 0.000 2.361 62 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 62 I C 1.872 177.975 176.117 -0.025 0.000 1.133 62 I CA 1.610 62.927 61.300 0.028 0.000 1.413 62 I CB -0.162 37.848 38.000 0.017 0.000 1.073 62 I HN 0.340 nan 8.210 nan 0.000 0.424 63 E N 0.381 120.536 120.200 -0.075 0.000 2.106 63 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 63 E C 2.257 178.797 176.600 -0.099 0.000 0.984 63 E CA 0.939 57.264 56.400 -0.124 0.000 0.806 63 E CB -0.030 29.592 29.700 -0.130 0.000 0.750 63 E HN 0.508 nan 8.360 nan 0.000 0.458 64 R N 0.153 120.579 120.500 -0.124 0.000 2.115 64 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 64 R C 2.234 178.591 176.300 0.094 0.000 1.100 64 R CA 0.878 56.942 56.100 -0.060 0.000 0.980 64 R CB -0.081 29.993 30.300 -0.377 0.000 0.875 64 R HN 0.075 nan 8.270 nan 0.000 0.445 65 A N 1.019 123.847 122.820 0.013 0.000 1.968 65 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 65 A C 2.270 179.818 177.584 -0.060 0.000 1.169 65 A CA 1.306 53.305 52.037 -0.063 0.000 0.638 65 A CB -0.282 18.698 19.000 -0.033 0.000 0.812 65 A HN 0.342 nan 8.150 nan 0.000 0.446 66 A N -1.518 121.323 122.820 0.036 0.000 1.969 66 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 66 A C 2.042 179.654 177.584 0.046 0.000 1.169 66 A CA 1.236 53.307 52.037 0.056 0.000 0.635 66 A CB -0.708 18.253 19.000 -0.066 0.000 0.810 66 A HN 0.616 nan 8.150 nan 0.000 0.445 67 Y N -0.082 120.269 120.300 0.085 0.000 2.163 67 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 67 Y C 2.235 178.158 175.900 0.038 0.000 1.136 67 Y CA 1.263 59.428 58.100 0.110 0.000 1.147 67 Y CB -0.144 38.470 38.460 0.256 0.000 0.987 67 Y HN 0.182 nan 8.280 nan 0.000 0.509 68 L N -1.111 120.222 121.223 0.182 0.000 2.141 68 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 68 L C 2.226 179.059 176.870 -0.062 0.000 1.094 68 L CA 0.926 55.772 54.840 0.010 0.000 0.763 68 L CB -0.591 41.450 42.059 -0.029 0.000 0.908 68 L HN 0.378 nan 8.230 nan 0.000 0.437 69 H N -0.112 118.974 119.070 0.026 0.000 2.423 69 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 69 H C 2.192 177.502 175.328 -0.029 0.000 1.075 69 H CA 1.265 57.307 56.048 -0.009 0.000 1.342 69 H CB 0.130 29.886 29.762 -0.011 0.000 1.395 69 H HN 0.173 nan 8.280 nan 0.000 0.530 70 K N 0.681 121.143 120.400 0.102 0.000 2.026 70 K HA -0.079 4.240 4.320 -0.000 0.000 0.208 70 K C 2.185 178.759 176.600 -0.043 0.000 1.048 70 K CA 1.016 57.326 56.287 0.039 0.000 0.929 70 K CB -0.345 32.198 32.500 0.072 0.000 0.713 70 K HN -0.037 nan 8.250 nan 0.000 0.439 71 V N 1.095 120.932 119.914 -0.128 0.000 2.287 71 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 71 V C 2.368 178.315 176.094 -0.245 0.000 1.053 71 V CA 2.133 64.235 62.300 -0.330 0.000 1.027 71 V CB -0.993 30.407 31.823 -0.705 0.000 0.646 71 V HN 0.521 nan 8.190 nan 0.000 0.447 72 A N -0.105 122.625 122.820 -0.150 0.000 1.902 72 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 72 A C 1.979 179.532 177.584 -0.051 0.000 1.181 72 A CA 2.050 54.038 52.037 -0.082 0.000 0.623 72 A CB -0.678 18.318 19.000 -0.006 0.000 0.818 72 A HN 0.547 nan 8.150 nan 0.000 0.443 73 D N 0.001 120.385 120.400 -0.028 0.000 2.123 73 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 73 D C 1.771 178.050 176.300 -0.035 0.000 0.992 73 D CA 1.153 55.140 54.000 -0.021 0.000 0.833 73 D CB -0.356 40.439 40.800 -0.009 0.000 0.954 73 D HN 0.528 nan 8.370 nan 0.000 0.455 74 I N 0.357 120.894 120.570 -0.054 0.000 2.315 74 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 74 I C 2.347 178.432 176.117 -0.053 0.000 1.117 74 I CA 0.567 61.835 61.300 -0.053 0.000 1.404 74 I CB -0.046 37.910 38.000 -0.074 0.000 1.071 74 I HN -0.014 nan 8.210 nan 0.000 0.419 75 L N -0.525 120.653 121.223 -0.075 0.000 2.083 75 L HA -0.234 4.105 4.340 -0.000 0.000 0.209 75 L C 2.617 179.465 176.870 -0.038 0.000 1.083 75 L CA 1.035 55.839 54.840 -0.060 0.000 0.752 75 L CB -0.406 41.606 42.059 -0.079 0.000 0.899 75 L HN 0.297 nan 8.230 nan 0.000 0.433 76 M N -0.827 118.752 119.600 -0.035 0.000 2.132 76 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 76 M C 2.322 178.611 176.300 -0.017 0.000 1.065 76 M CA 1.499 56.784 55.300 -0.025 0.000 1.122 76 M CB -1.189 31.398 32.600 -0.021 0.000 1.365 76 M HN 0.216 nan 8.290 nan 0.000 0.411 77 R N 0.400 120.890 120.500 -0.016 0.000 2.081 77 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 77 R C 0.219 176.518 176.300 -0.002 0.000 1.131 77 R CA 1.537 57.632 56.100 -0.008 0.000 0.960 77 R CB 0.023 30.318 30.300 -0.009 0.000 0.856 77 R HN 0.254 nan 8.270 nan 0.000 0.436 78 D N 0.338 120.736 120.400 -0.003 0.000 2.491 78 D HA -0.012 4.628 4.640 -0.000 0.000 0.228 78 D C 0.959 177.264 176.300 0.010 0.000 1.183 78 D CA 0.150 54.155 54.000 0.007 0.000 0.827 78 D CB 0.553 41.358 40.800 0.008 0.000 0.989 78 D HN 0.453 nan 8.370 nan 0.000 0.494 79 K N 0.505 120.905 120.400 -0.001 0.000 2.147 79 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 79 K C 1.031 177.630 176.600 -0.001 0.000 1.049 79 K CA 1.068 57.348 56.287 -0.012 0.000 0.936 79 K CB 0.114 32.596 32.500 -0.030 0.000 0.722 79 K HN -0.111 nan 8.250 nan 0.000 0.446 80 E N 1.411 121.633 120.200 0.037 0.000 2.112 80 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 80 E C 1.857 178.541 176.600 0.140 0.000 0.979 80 E CA 0.898 57.365 56.400 0.113 0.000 0.814 80 E CB 0.015 29.794 29.700 0.132 0.000 0.762 80 E HN 0.323 nan 8.360 nan 0.000 0.460 81 K N 0.729 121.180 120.400 0.084 0.000 1.985 81 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 81 K C 2.027 178.675 176.600 0.080 0.000 1.047 81 K CA 1.339 57.672 56.287 0.076 0.000 0.932 81 K CB -0.206 32.324 32.500 0.050 0.000 0.716 81 K HN 0.074 nan 8.250 nan 0.000 0.439 82 I N 0.521 121.125 120.570 0.057 0.000 2.226 82 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 82 I C 2.439 178.583 176.117 0.045 0.000 1.100 82 I CA 1.370 62.699 61.300 0.049 0.000 1.374 82 I CB -0.556 37.464 38.000 0.032 0.000 1.057 82 I HN 0.383 nan 8.210 nan 0.000 0.413 83 G N 0.456 109.274 108.800 0.031 0.000 2.432 83 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 83 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 83 G C 1.851 176.834 174.900 0.138 0.000 1.135 83 G CA 0.776 45.867 45.100 -0.015 0.000 0.767 83 G HN 0.493 nan 8.290 nan 0.000 0.550 84 A N 0.508 123.500 122.820 0.285 0.000 1.930 84 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 84 A C 2.346 180.026 177.584 0.159 0.000 1.175 84 A CA 1.057 53.282 52.037 0.313 0.000 0.627 84 A CB -0.232 18.877 19.000 0.181 0.000 0.815 84 A HN 0.374 nan 8.150 nan 0.000 0.443 85 I N -0.970 119.663 120.570 0.106 0.000 2.480 85 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 85 I C 2.329 178.476 176.117 0.050 0.000 1.124 85 I CA 0.656 61.996 61.300 0.066 0.000 1.444 85 I CB -0.121 37.907 38.000 0.047 0.000 1.098 85 I HN 0.389 nan 8.210 nan 0.000 0.428 86 L N 0.394 121.644 121.223 0.045 0.000 2.046 86 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 86 L C 2.636 179.524 176.870 0.029 0.000 1.077 86 L CA 2.170 57.023 54.840 0.023 0.000 0.747 86 L CB -0.789 41.268 42.059 -0.003 0.000 0.896 86 L HN 0.231 nan 8.230 nan 0.000 0.432 87 S N -0.695 115.036 115.700 0.052 0.000 2.370 87 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 87 S C 2.087 176.736 174.600 0.082 0.000 1.033 87 S CA 1.788 60.030 58.200 0.070 0.000 1.011 87 S CB -0.315 62.994 63.200 0.181 0.000 0.852 87 S HN 0.618 nan 8.310 nan 0.000 0.457 88 K N 0.352 120.802 120.400 0.084 0.000 2.103 88 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 88 K C 2.383 179.026 176.600 0.071 0.000 1.052 88 K CA 1.351 57.682 56.287 0.073 0.000 0.945 88 K CB -0.207 32.330 32.500 0.062 0.000 0.722 88 K HN 0.558 nan 8.250 nan 0.000 0.443 89 E N 0.873 121.108 120.200 0.060 0.000 2.106 89 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 89 E C 1.250 177.908 176.600 0.098 0.000 0.984 89 E CA 1.191 57.626 56.400 0.058 0.000 0.806 89 E CB 0.416 30.134 29.700 0.030 0.000 0.750 89 E HN 0.182 nan 8.360 nan 0.000 0.458 90 V N -3.139 116.852 119.914 0.127 0.000 3.176 90 V HA 0.573 4.693 4.120 -0.000 0.000 0.332 90 V C 0.446 176.696 176.094 0.259 0.000 1.414 90 V CA 0.093 62.527 62.300 0.223 0.000 1.133 90 V CB -0.043 31.962 31.823 0.303 0.000 1.088 90 V HN 0.184 nan 8.190 nan 0.000 0.473 91 A N 0.924 123.847 122.820 0.173 0.000 2.640 91 A HA -0.253 4.067 4.320 -0.000 0.000 0.300 91 A C 0.514 178.238 177.584 0.234 0.000 1.499 91 A CA 1.785 53.926 52.037 0.172 0.000 0.759 91 A CB -1.882 17.211 19.000 0.154 0.000 1.048 91 A HN 1.192 nan 8.150 nan 0.000 0.450 92 K N 0.354 120.831 120.400 0.129 0.000 2.207 92 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 92 K C 0.539 177.124 176.600 -0.025 0.000 0.941 92 K CA -0.120 56.150 56.287 -0.029 0.000 0.825 92 K CB 1.514 33.722 32.500 -0.487 0.000 1.119 92 K HN 1.007 nan 8.250 nan 0.000 0.430 93 G N 2.207 110.996 108.800 -0.018 0.000 2.460 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.230 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.230 93 G C 0.248 175.158 174.900 0.016 0.000 1.248 93 G CA -0.041 45.072 45.100 0.022 0.000 0.863 93 G HN 0.863 nan 8.290 nan 0.000 0.549 94 Y N 1.335 121.619 120.300 -0.025 0.000 2.114 94 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 94 Y C 2.811 178.692 175.900 -0.031 0.000 1.143 94 Y CA 2.244 60.329 58.100 -0.025 0.000 1.135 94 Y CB -0.005 38.449 38.460 -0.011 0.000 0.980 94 Y HN 0.573 nan 8.280 nan 0.000 0.499 95 K N -0.150 120.131 120.400 -0.198 0.000 2.097 95 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 95 K C 2.369 178.828 176.600 -0.236 0.000 1.049 95 K CA 1.649 57.781 56.287 -0.258 0.000 0.933 95 K CB -0.352 32.110 32.500 -0.065 0.000 0.717 95 K HN 0.439 nan 8.250 nan 0.000 0.442 96 S N 0.664 116.261 115.700 -0.172 0.000 2.428 96 S HA -0.020 4.449 4.470 -0.000 0.000 0.230 96 S C 2.181 176.665 174.600 -0.194 0.000 1.014 96 S CA 0.741 58.847 58.200 -0.157 0.000 0.957 96 S CB -0.029 63.084 63.200 -0.145 0.000 0.784 96 S HN 0.275 nan 8.310 nan 0.000 0.499 97 A N 1.325 124.001 122.820 -0.239 0.000 1.897 97 A HA 0.152 4.471 4.320 -0.000 0.000 0.215 97 A C 2.350 179.802 177.584 -0.220 0.000 1.181 97 A CA 1.439 53.345 52.037 -0.218 0.000 0.620 97 A CB -0.989 17.901 19.000 -0.182 0.000 0.821 97 A HN 0.466 nan 8.150 nan 0.000 0.443 98 V N 0.017 119.729 119.914 -0.336 0.000 2.515 98 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 98 V C 2.644 178.637 176.094 -0.168 0.000 1.058 98 V CA 2.145 64.277 62.300 -0.280 0.000 1.064 98 V CB -0.522 31.067 31.823 -0.391 0.000 0.675 98 V HN 0.541 nan 8.190 nan 0.000 0.461 99 S N -0.536 115.069 115.700 -0.158 0.000 2.428 99 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 99 S C 1.943 176.498 174.600 -0.074 0.000 1.014 99 S CA 1.408 59.547 58.200 -0.103 0.000 0.957 99 S CB -0.127 63.017 63.200 -0.093 0.000 0.784 99 S HN 0.787 nan 8.310 nan 0.000 0.499 100 E N 1.241 121.399 120.200 -0.069 0.000 2.047 100 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 100 E C 1.856 178.440 176.600 -0.027 0.000 0.987 100 E CA 1.261 57.649 56.400 -0.020 0.000 0.799 100 E CB -0.111 29.586 29.700 -0.005 0.000 0.752 100 E HN 0.258 nan 8.360 nan 0.000 0.449 101 V N 0.673 120.561 119.914 -0.044 0.000 2.287 101 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 101 V C 2.464 178.534 176.094 -0.040 0.000 1.053 101 V CA 1.560 63.839 62.300 -0.035 0.000 1.027 101 V CB -0.397 31.402 31.823 -0.041 0.000 0.646 101 V HN 0.238 nan 8.190 nan 0.000 0.447 102 V N 0.214 120.098 119.914 -0.050 0.000 2.332 102 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 102 V C 2.618 178.687 176.094 -0.043 0.000 1.055 102 V CA 2.476 64.748 62.300 -0.046 0.000 1.038 102 V CB -0.751 31.040 31.823 -0.052 0.000 0.651 102 V HN 0.552 nan 8.190 nan 0.000 0.450 103 R N 0.114 120.585 120.500 -0.050 0.000 2.148 103 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 103 R C 2.111 178.382 176.300 -0.049 0.000 1.103 103 R CA 2.016 58.081 56.100 -0.059 0.000 0.983 103 R CB -0.731 29.524 30.300 -0.076 0.000 0.874 103 R HN 0.543 nan 8.270 nan 0.000 0.451 104 T N 0.139 114.672 114.554 -0.036 0.000 2.701 104 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 104 T C 1.863 176.548 174.700 -0.025 0.000 1.040 104 T CA 1.381 63.465 62.100 -0.027 0.000 1.147 104 T CB -0.528 68.329 68.868 -0.018 0.000 0.865 104 T HN 0.422 nan 8.240 nan 0.000 0.426 105 A N 1.740 124.542 122.820 -0.030 0.000 1.917 105 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 105 A C 2.204 179.792 177.584 0.005 0.000 1.182 105 A CA 1.900 53.922 52.037 -0.025 0.000 0.633 105 A CB -0.674 18.309 19.000 -0.027 0.000 0.819 105 A HN 0.598 nan 8.150 nan 0.000 0.448 106 E N -0.880 119.322 120.200 0.003 0.000 2.085 106 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 106 E C 1.926 178.559 176.600 0.056 0.000 0.994 106 E CA 1.293 57.708 56.400 0.025 0.000 0.801 106 E CB -0.242 29.450 29.700 -0.013 0.000 0.743 106 E HN 0.736 nan 8.360 nan 0.000 0.453 107 I N 0.659 121.240 120.570 0.019 0.000 2.439 107 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 107 I C 1.988 178.153 176.117 0.079 0.000 1.139 107 I CA 0.723 62.047 61.300 0.040 0.000 1.438 107 I CB 0.168 38.160 38.000 -0.013 0.000 1.085 107 I HN 0.086 nan 8.210 nan 0.000 0.427 108 I N 0.722 121.318 120.570 0.044 0.000 2.252 108 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 108 I C 1.925 178.056 176.117 0.022 0.000 1.102 108 I CA 1.717 63.032 61.300 0.027 0.000 1.385 108 I CB -0.499 37.489 38.000 -0.020 0.000 1.064 108 I HN 0.293 nan 8.210 nan 0.000 0.414 109 N N -0.389 118.353 118.700 0.071 0.000 2.188 109 N HA -0.218 4.522 4.740 -0.000 0.000 0.184 109 N C 1.871 177.466 175.510 0.142 0.000 1.018 109 N CA 0.889 54.022 53.050 0.138 0.000 0.858 109 N CB -0.078 38.529 38.487 0.200 0.000 0.989 109 N HN 0.265 nan 8.380 nan 0.000 0.426 110 Y N 1.200 121.521 120.300 0.034 0.000 2.184 110 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 110 Y C 2.296 178.203 175.900 0.012 0.000 1.129 110 Y CA 1.287 59.403 58.100 0.027 0.000 1.144 110 Y CB -0.230 38.236 38.460 0.010 0.000 0.995 110 Y HN 0.025 nan 8.280 nan 0.000 0.513 111 A N 0.057 122.982 122.820 0.174 0.000 1.972 111 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 111 A C 2.325 179.910 177.584 0.001 0.000 1.169 111 A CA 1.594 53.689 52.037 0.096 0.000 0.635 111 A CB -1.297 17.761 19.000 0.097 0.000 0.810 111 A HN 0.542 nan 8.150 nan 0.000 0.446 112 A N -0.566 122.220 122.820 -0.057 0.000 1.930 112 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 112 A C 1.923 179.443 177.584 -0.106 0.000 1.175 112 A CA 1.632 53.578 52.037 -0.152 0.000 0.627 112 A CB -0.276 18.431 19.000 -0.488 0.000 0.815 112 A HN 0.409 nan 8.150 nan 0.000 0.443 113 E N -0.783 119.361 120.200 -0.093 0.000 2.318 113 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 113 E C 1.808 178.312 176.600 -0.159 0.000 0.998 113 E CA 0.963 57.309 56.400 -0.091 0.000 0.859 113 E CB -0.000 29.637 29.700 -0.105 0.000 0.812 113 E HN 0.727 nan 8.360 nan 0.000 0.492 114 E N 0.506 120.594 120.200 -0.187 0.000 2.076 114 E HA -0.042 4.307 4.350 -0.000 0.000 0.190 114 E C 2.022 178.559 176.600 -0.105 0.000 0.979 114 E CA 1.278 57.583 56.400 -0.160 0.000 0.807 114 E CB -0.530 29.111 29.700 -0.098 0.000 0.761 114 E HN 0.198 nan 8.360 nan 0.000 0.454 115 G N 0.779 109.543 108.800 -0.060 0.000 2.432 115 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 115 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 115 G C 1.295 176.117 174.900 -0.131 0.000 1.135 115 G CA 1.062 46.145 45.100 -0.029 0.000 0.767 115 G HN 0.388 nan 8.290 nan 0.000 0.550 116 L N -2.555 118.594 121.223 -0.124 0.000 2.645 116 L HA 0.504 4.844 4.340 -0.000 0.000 0.235 116 L C 1.652 178.343 176.870 -0.298 0.000 1.150 116 L CA 0.345 55.040 54.840 -0.241 0.000 0.911 116 L CB 0.197 42.226 42.059 -0.049 0.000 1.077 116 L HN -0.072 nan 8.230 nan 0.000 0.438 117 R N -0.449 119.903 120.500 -0.247 0.000 2.629 117 R HA 0.384 4.723 4.340 -0.000 0.000 0.386 117 R C -0.375 175.812 176.300 -0.189 0.000 1.071 117 R CA -0.351 55.631 56.100 -0.196 0.000 1.104 117 R CB 0.468 30.685 30.300 -0.139 0.000 1.370 117 R HN 0.227 nan 8.270 nan 0.000 0.574 118 M N 1.802 121.256 119.600 -0.244 0.000 2.120 118 M HA 0.203 4.683 4.480 -0.000 0.000 0.354 118 M C 0.023 176.220 176.300 -0.172 0.000 1.287 118 M CA 0.349 55.544 55.300 -0.175 0.000 1.103 118 M CB 0.771 33.282 32.600 -0.149 0.000 1.623 118 M HN 0.060 nan 8.290 nan 0.000 0.471 119 E N 1.023 121.158 120.200 -0.109 0.000 2.232 119 E HA 0.752 5.102 4.350 -0.000 0.000 0.264 119 E C 0.325 176.896 176.600 -0.050 0.000 0.973 119 E CA -0.907 55.443 56.400 -0.083 0.000 0.849 119 E CB 1.444 31.105 29.700 -0.065 0.000 1.198 119 E HN 0.753 nan 8.360 nan 0.000 0.407 120 G N 0.353 109.134 108.800 -0.033 0.000 2.642 120 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 120 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 120 G C -0.808 174.087 174.900 -0.008 0.000 1.345 120 G CA -0.518 44.574 45.100 -0.012 0.000 1.043 120 G HN 0.522 nan 8.290 nan 0.000 0.528 121 E N -1.782 118.417 120.200 -0.001 0.000 2.369 121 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 121 E C -1.601 174.999 176.600 -0.001 0.000 0.909 121 E CA -0.895 55.504 56.400 -0.003 0.000 0.775 121 E CB 2.850 32.548 29.700 -0.004 0.000 1.270 121 E HN 0.205 nan 8.360 nan 0.000 0.445 122 V N 2.345 122.256 119.914 -0.006 0.000 2.443 122 V HA 0.365 4.485 4.120 -0.000 0.000 0.293 122 V C -0.626 175.454 176.094 -0.024 0.000 1.021 122 V CA -0.643 61.648 62.300 -0.014 0.000 0.848 122 V CB 0.834 32.652 31.823 -0.008 0.000 0.998 122 V HN 0.480 nan 8.190 nan 0.000 0.424 123 L N 3.892 125.093 121.223 -0.037 0.000 2.330 123 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 123 L C -0.056 176.784 176.870 -0.050 0.000 1.013 123 L CA -0.740 54.080 54.840 -0.033 0.000 0.816 123 L CB 1.831 43.873 42.059 -0.029 0.000 1.287 123 L HN 0.490 nan 8.230 nan 0.000 0.435 124 E N 1.043 121.225 120.200 -0.030 0.000 2.175 124 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 124 E C 0.579 177.175 176.600 -0.008 0.000 0.969 124 E CA -0.330 56.052 56.400 -0.031 0.000 0.796 124 E CB 2.108 31.799 29.700 -0.016 0.000 1.104 124 E HN 0.825 nan 8.360 nan 0.000 0.395 125 G N 2.479 111.268 108.800 -0.019 0.000 2.448 125 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 125 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 125 G C 1.273 176.207 174.900 0.057 0.000 1.135 125 G CA 0.606 45.715 45.100 0.016 0.000 0.784 125 G HN 0.588 nan 8.290 nan 0.000 0.543 126 G N 0.466 109.283 108.800 0.028 0.000 2.535 126 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.218 126 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.218 126 G C 1.871 176.793 174.900 0.037 0.000 1.122 126 G CA 1.125 46.241 45.100 0.028 0.000 0.769 126 G HN 0.401 nan 8.290 nan 0.000 0.549 127 S N -0.573 115.162 115.700 0.059 0.000 2.406 127 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 127 S C 1.663 176.318 174.600 0.093 0.000 1.020 127 S CA 0.398 58.636 58.200 0.063 0.000 0.965 127 S CB -0.152 63.093 63.200 0.075 0.000 0.798 127 S HN 0.451 nan 8.310 nan 0.000 0.488 128 F N 1.710 121.651 119.950 -0.016 0.000 2.500 128 F HA 0.231 4.758 4.527 -0.000 0.000 0.285 128 F C 0.518 176.310 175.800 -0.012 0.000 1.088 128 F CA 0.206 58.198 58.000 -0.013 0.000 1.432 128 F CB 0.642 39.634 39.000 -0.014 0.000 1.131 128 F HN 0.116 nan 8.300 nan 0.000 0.582 129 E N -0.941 119.345 120.200 0.143 0.000 2.321 129 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 129 E C -0.043 176.583 176.600 0.043 0.000 0.910 129 E CA -0.235 56.203 56.400 0.063 0.000 0.770 129 E CB 1.411 31.193 29.700 0.138 0.000 1.225 129 E HN 0.007 nan 8.360 nan 0.000 0.417 130 A N 3.385 126.211 122.820 0.011 0.000 1.917 130 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 130 A C 2.243 179.835 177.584 0.014 0.000 1.182 130 A CA 2.318 54.359 52.037 0.007 0.000 0.633 130 A CB -0.995 18.003 19.000 -0.003 0.000 0.819 130 A HN 0.910 nan 8.150 nan 0.000 0.448 131 A N -0.920 121.912 122.820 0.020 0.000 2.024 131 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 131 A C 1.919 179.515 177.584 0.020 0.000 1.164 131 A CA 1.792 53.841 52.037 0.020 0.000 0.643 131 A CB -0.449 18.566 19.000 0.024 0.000 0.806 131 A HN 0.441 nan 8.150 nan 0.000 0.451 132 S N -0.651 115.066 115.700 0.028 0.000 2.561 132 S HA 0.106 4.575 4.470 -0.000 0.000 0.245 132 S C 1.270 175.872 174.600 0.004 0.000 1.001 132 S CA 0.203 58.413 58.200 0.017 0.000 1.002 132 S CB 0.168 63.384 63.200 0.028 0.000 0.805 132 S HN 0.819 nan 8.310 nan 0.000 0.458 133 K N 1.042 121.445 120.400 0.004 0.000 2.283 133 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 133 K C 1.246 177.835 176.600 -0.019 0.000 1.048 133 K CA 0.947 57.232 56.287 -0.004 0.000 0.948 133 K CB 0.011 32.511 32.500 -0.000 0.000 0.742 133 K HN -0.094 nan 8.250 nan 0.000 0.458 134 K N 1.316 121.704 120.400 -0.020 0.000 2.404 134 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 134 K C -0.068 176.490 176.600 -0.071 0.000 1.023 134 K CA 0.277 56.547 56.287 -0.029 0.000 1.094 134 K CB 0.480 32.976 32.500 -0.006 0.000 0.841 134 K HN 0.174 nan 8.250 nan 0.000 0.523 135 K N 1.781 122.133 120.400 -0.079 0.000 2.248 135 K HA 0.265 4.585 4.320 -0.000 0.000 0.281 135 K C -0.346 176.144 176.600 -0.184 0.000 1.054 135 K CA -0.362 55.846 56.287 -0.132 0.000 0.903 135 K CB 0.429 32.882 32.500 -0.078 0.000 1.077 135 K HN 0.032 nan 8.250 nan 0.000 0.474 136 I N 0.342 120.709 120.570 -0.338 0.000 2.646 136 I HA 0.674 4.844 4.170 -0.000 0.000 0.299 136 I C -1.081 174.831 176.117 -0.342 0.000 1.036 136 I CA -0.959 60.147 61.300 -0.323 0.000 1.074 136 I CB 2.364 40.149 38.000 -0.359 0.000 1.258 136 I HN 0.516 nan 8.210 nan 0.000 0.430 137 A N 5.264 127.972 122.820 -0.186 0.000 2.287 137 A HA 0.700 5.020 4.320 -0.000 0.000 0.317 137 A C -0.690 176.862 177.584 -0.053 0.000 1.220 137 A CA -0.600 51.371 52.037 -0.110 0.000 0.835 137 A CB 1.266 20.225 19.000 -0.068 0.000 1.180 137 A HN 0.586 nan 8.150 nan 0.000 0.500 138 V N 4.260 124.178 119.914 0.007 0.000 2.320 138 V HA 0.251 4.371 4.120 -0.000 0.000 0.265 138 V C -0.166 175.955 176.094 0.044 0.000 1.048 138 V CA -0.298 62.034 62.300 0.053 0.000 0.865 138 V CB 0.853 32.761 31.823 0.142 0.000 1.043 138 V HN 0.594 nan 8.190 nan 0.000 0.474 139 V N 6.392 126.320 119.914 0.024 0.000 2.350 139 V HA 0.548 4.668 4.120 -0.000 0.000 0.276 139 V C 0.194 176.302 176.094 0.023 0.000 1.028 139 V CA -0.664 61.648 62.300 0.021 0.000 0.860 139 V CB 1.118 32.946 31.823 0.009 0.000 0.990 139 V HN 0.797 nan 8.190 nan 0.000 0.453 140 R N 3.423 123.942 120.500 0.030 0.000 2.670 140 R HA 0.601 4.941 4.340 -0.000 0.000 0.289 140 R C -0.292 176.032 176.300 0.040 0.000 0.965 140 R CA -0.909 55.212 56.100 0.034 0.000 0.899 140 R CB 2.464 32.790 30.300 0.043 0.000 1.173 140 R HN 0.628 nan 8.270 nan 0.000 0.456 141 R N 1.474 122.001 120.500 0.045 0.000 2.679 141 R HA 0.182 4.522 4.340 -0.000 0.000 0.269 141 R C -0.269 176.076 176.300 0.074 0.000 1.076 141 R CA 0.105 56.238 56.100 0.056 0.000 1.160 141 R CB 0.664 30.998 30.300 0.056 0.000 1.054 141 R HN 0.573 nan 8.270 nan 0.000 0.507 142 E N 1.202 121.438 120.200 0.061 0.000 2.392 142 E HA 0.281 4.631 4.350 -0.000 0.000 0.279 142 E C -2.587 174.037 176.600 0.040 0.000 0.964 142 E CA -1.998 54.431 56.400 0.048 0.000 0.777 142 E CB 2.845 32.566 29.700 0.035 0.000 1.249 142 E HN 0.353 nan 8.360 nan 0.000 0.449 143 P HA -0.030 nan 4.420 nan 0.000 0.272 143 P C 0.890 178.205 177.300 0.025 0.000 1.230 143 P CA -0.049 63.064 63.100 0.022 0.000 0.788 143 P CB 0.820 32.536 31.700 0.027 0.000 0.949 144 V N -1.285 118.639 119.914 0.016 0.000 2.788 144 V HA 0.294 4.414 4.120 -0.000 0.000 0.251 144 V C 1.264 177.383 176.094 0.042 0.000 1.068 144 V CA 1.520 63.848 62.300 0.048 0.000 1.090 144 V CB -1.411 30.467 31.823 0.093 0.000 0.710 144 V HN 0.886 nan 8.190 nan 0.000 0.467 145 G N 0.727 109.542 108.800 0.025 0.000 2.055 145 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.160 145 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.160 145 G C -0.819 174.082 174.900 0.001 0.000 1.087 145 G CA -0.194 44.916 45.100 0.017 0.000 1.269 145 G HN 0.817 nan 8.290 nan 0.000 0.461 146 L N 1.765 122.973 121.223 -0.025 0.000 2.264 146 L HA 0.809 5.148 4.340 -0.000 0.000 0.289 146 L C -0.127 176.723 176.870 -0.034 0.000 1.044 146 L CA -0.739 54.065 54.840 -0.061 0.000 0.807 146 L CB 1.545 43.523 42.059 -0.136 0.000 1.192 146 L HN 0.539 nan 8.230 nan 0.000 0.425 147 V N 6.229 126.135 119.914 -0.013 0.000 2.435 147 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 147 V C -0.286 175.849 176.094 0.067 0.000 1.030 147 V CA -0.627 61.705 62.300 0.053 0.000 0.881 147 V CB 1.584 33.402 31.823 -0.007 0.000 0.983 147 V HN 0.726 nan 8.190 nan 0.000 0.445 148 L N 5.672 126.970 121.223 0.125 0.000 2.265 148 L HA 0.829 5.169 4.340 -0.000 0.000 0.289 148 L C 0.178 177.180 176.870 0.220 0.000 1.033 148 L CA 0.029 54.957 54.840 0.146 0.000 0.814 148 L CB 0.861 42.992 42.059 0.120 0.000 1.203 148 L HN 0.714 nan 8.230 nan 0.000 0.423 149 A N 6.652 129.620 122.820 0.246 0.000 2.318 149 A HA 0.829 5.149 4.320 -0.000 0.000 0.324 149 A C -0.772 177.044 177.584 0.386 0.000 1.170 149 A CA -0.462 51.755 52.037 0.299 0.000 0.810 149 A CB 0.553 19.704 19.000 0.253 0.000 1.198 149 A HN 0.705 nan 8.150 nan 0.000 0.484 150 I N 2.541 123.317 120.570 0.343 0.000 2.468 150 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 150 I C 0.314 176.557 176.117 0.210 0.000 1.039 150 I CA -0.318 61.170 61.300 0.312 0.000 1.074 150 I CB 2.217 40.442 38.000 0.375 0.000 1.228 150 I HN 0.701 nan 8.210 nan 0.000 0.436 151 S N 6.667 122.534 115.700 0.279 0.000 2.687 151 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 151 S C -2.680 171.976 174.600 0.094 0.000 1.170 151 S CA -1.358 56.952 58.200 0.183 0.000 1.008 151 S CB 1.694 65.079 63.200 0.308 0.000 1.026 151 S HN 0.328 nan 8.310 nan 0.000 0.541 152 P HA 0.311 nan 4.420 nan 0.000 0.283 152 P C 0.624 177.974 177.300 0.084 0.000 1.278 152 P CA -0.927 62.197 63.100 0.039 0.000 0.834 152 P CB 0.424 32.103 31.700 -0.034 0.000 1.150 153 F N 1.362 121.369 119.950 0.095 0.000 2.293 153 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 153 F C 1.367 177.224 175.800 0.095 0.000 1.086 153 F CA 1.512 59.570 58.000 0.096 0.000 1.375 153 F CB -1.622 37.434 39.000 0.093 0.000 1.045 153 F HN 0.134 nan 8.300 nan 0.000 0.516 154 N N -0.669 117.449 118.700 -0.970 0.000 2.457 154 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 154 N C -0.603 174.320 175.510 -0.977 0.000 1.050 154 N CA 0.775 53.370 53.050 -0.759 0.000 0.906 154 N CB -0.766 37.331 38.487 -0.649 0.000 0.968 154 N HN 0.551 nan 8.380 nan 0.000 0.445 155 Y N -0.468 119.782 120.300 -0.085 0.000 2.640 155 Y HA 0.335 4.885 4.550 -0.000 0.000 0.295 155 Y C -1.943 173.962 175.900 0.008 0.000 1.023 155 Y CA -1.543 56.528 58.100 -0.048 0.000 1.163 155 Y CB 1.597 40.016 38.460 -0.068 0.000 1.145 155 Y HN -0.049 nan 8.280 nan 0.000 0.609 156 P HA -0.119 nan 4.420 nan 0.000 0.218 156 P C 1.161 178.594 177.300 0.222 0.000 1.149 156 P CA 1.233 64.444 63.100 0.185 0.000 0.817 156 P CB 0.871 32.670 31.700 0.164 0.000 0.785 157 V N 0.296 120.298 119.914 0.146 0.000 2.391 157 V HA -0.072 4.048 4.120 -0.000 0.000 0.237 157 V C 2.651 178.781 176.094 0.060 0.000 1.046 157 V CA 1.557 63.921 62.300 0.107 0.000 1.053 157 V CB -1.607 30.264 31.823 0.079 0.000 0.704 157 V HN 0.103 nan 8.190 nan 0.000 0.475 158 N N 0.144 118.890 118.700 0.077 0.000 2.018 158 N HA -0.209 4.531 4.740 -0.000 0.000 0.196 158 N C 1.363 176.882 175.510 0.015 0.000 1.043 158 N CA 1.290 54.365 53.050 0.040 0.000 0.856 158 N CB -0.070 38.457 38.487 0.068 0.000 1.042 158 N HN 0.219 nan 8.380 nan 0.000 0.423 159 L N 0.348 121.608 121.223 0.061 0.000 2.693 159 L HA 0.155 4.495 4.340 -0.000 0.000 0.242 159 L C 1.243 178.137 176.870 0.040 0.000 1.157 159 L CA 0.375 55.235 54.840 0.034 0.000 0.929 159 L CB -0.647 41.448 42.059 0.060 0.000 1.103 159 L HN 0.256 nan 8.230 nan 0.000 0.430 160 A N -1.372 121.440 122.820 -0.013 0.000 1.969 160 A HA 0.334 4.653 4.320 -0.000 0.000 0.205 160 A C 2.190 179.663 177.584 -0.185 0.000 1.364 160 A CA 0.609 52.535 52.037 -0.186 0.000 0.756 160 A CB -0.858 17.849 19.000 -0.487 0.000 0.988 160 A HN 0.314 nan 8.150 nan 0.000 0.490 161 G N 0.629 109.364 108.800 -0.109 0.000 2.462 161 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 161 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 161 G C 1.786 176.683 174.900 -0.006 0.000 1.121 161 G CA 1.834 46.916 45.100 -0.030 0.000 0.758 161 G HN 0.910 nan 8.290 nan 0.000 0.559 162 S N -0.301 115.392 115.700 -0.012 0.000 2.507 162 S HA 0.074 4.544 4.470 -0.000 0.000 0.235 162 S C 1.905 176.525 174.600 0.035 0.000 0.988 162 S CA 1.296 59.500 58.200 0.007 0.000 0.944 162 S CB -0.020 63.171 63.200 -0.015 0.000 0.762 162 S HN 0.500 nan 8.310 nan 0.000 0.526 163 K N 0.112 120.525 120.400 0.022 0.000 2.367 163 K HA 0.401 4.721 4.320 -0.000 0.000 0.198 163 K C 1.805 178.417 176.600 0.019 0.000 1.132 163 K CA 0.440 56.752 56.287 0.042 0.000 0.941 163 K CB -0.095 32.448 32.500 0.071 0.000 1.052 163 K HN 0.282 nan 8.250 nan 0.000 0.507 164 I N 1.803 122.364 120.570 -0.015 0.000 2.142 164 I HA -0.259 3.910 4.170 -0.000 0.000 0.240 164 I C 2.570 178.715 176.117 0.046 0.000 1.078 164 I CA 1.390 62.678 61.300 -0.020 0.000 1.343 164 I CB -0.397 37.523 38.000 -0.132 0.000 1.046 164 I HN 0.117 nan 8.210 nan 0.000 0.405 165 A N 1.346 124.213 122.820 0.079 0.000 1.865 165 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 165 A C 0.083 177.720 177.584 0.089 0.000 1.191 165 A CA 1.905 54.003 52.037 0.102 0.000 0.623 165 A CB -2.075 16.974 19.000 0.082 0.000 0.826 165 A HN 0.270 nan 8.150 nan 0.000 0.444 166 P HA -0.106 nan 4.420 nan 0.000 0.218 166 P C 1.584 178.912 177.300 0.046 0.000 1.148 166 P CA 1.853 64.989 63.100 0.060 0.000 0.822 166 P CB -0.081 31.653 31.700 0.056 0.000 0.784 167 A N -0.768 122.071 122.820 0.032 0.000 1.872 167 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 167 A C 2.204 179.849 177.584 0.102 0.000 1.187 167 A CA 1.154 53.198 52.037 0.012 0.000 0.614 167 A CB -1.491 17.497 19.000 -0.020 0.000 0.826 167 A HN 0.086 nan 8.150 nan 0.000 0.442 168 L N -0.835 120.486 121.223 0.163 0.000 2.027 168 L HA -0.148 4.191 4.340 -0.000 0.000 0.206 168 L C 2.487 179.585 176.870 0.381 0.000 1.074 168 L CA 1.118 56.169 54.840 0.352 0.000 0.745 168 L CB -0.512 41.743 42.059 0.326 0.000 0.898 168 L HN 0.432 nan 8.230 nan 0.000 0.433 169 I N 0.695 121.399 120.570 0.223 0.000 2.315 169 I HA -0.272 3.897 4.170 -0.000 0.000 0.251 169 I C 2.288 178.472 176.117 0.111 0.000 1.125 169 I CA 1.565 62.954 61.300 0.148 0.000 1.392 169 I CB -0.419 37.655 38.000 0.123 0.000 1.065 169 I HN 0.134 nan 8.210 nan 0.000 0.424 170 A N -0.728 122.167 122.820 0.125 0.000 2.238 170 A HA 0.458 4.777 4.320 -0.000 0.000 0.208 170 A C 1.916 179.483 177.584 -0.028 0.000 1.177 170 A CA 0.715 52.820 52.037 0.113 0.000 0.804 170 A CB -0.843 18.219 19.000 0.104 0.000 0.823 170 A HN 0.876 nan 8.150 nan 0.000 0.482 171 G N -1.026 107.759 108.800 -0.025 0.000 2.201 171 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.212 171 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.212 171 G C 0.075 175.124 174.900 0.249 0.000 0.994 171 G CA -0.025 45.049 45.100 -0.043 0.000 0.644 171 G HN 0.458 nan 8.290 nan 0.000 0.508 172 N N 0.438 119.262 118.700 0.208 0.000 2.399 172 N HA 0.479 5.219 4.740 -0.000 0.000 0.250 172 N C 0.687 176.288 175.510 0.151 0.000 1.272 172 N CA 0.748 53.881 53.050 0.139 0.000 0.928 172 N CB 1.713 40.221 38.487 0.034 0.000 1.158 172 N HN 0.752 nan 8.380 nan 0.000 0.463 173 V N -1.353 118.573 119.914 0.021 0.000 2.975 173 V HA 0.613 4.733 4.120 -0.000 0.000 0.318 173 V C 0.076 176.118 176.094 -0.087 0.000 1.077 173 V CA -0.853 61.380 62.300 -0.110 0.000 1.000 173 V CB 1.920 33.664 31.823 -0.131 0.000 1.066 173 V HN 0.384 nan 8.190 nan 0.000 0.452 174 I N 1.400 121.899 120.570 -0.119 0.000 2.646 174 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 174 I C -0.082 175.956 176.117 -0.131 0.000 1.036 174 I CA -0.604 60.652 61.300 -0.073 0.000 1.074 174 I CB 1.956 39.959 38.000 0.005 0.000 1.258 174 I HN 0.993 nan 8.210 nan 0.000 0.430 175 A N 6.215 129.010 122.820 -0.042 0.000 2.363 175 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 175 A C -1.291 176.338 177.584 0.075 0.000 1.237 175 A CA -0.394 51.637 52.037 -0.010 0.000 0.773 175 A CB 0.608 19.722 19.000 0.191 0.000 1.153 175 A HN 0.438 nan 8.150 nan 0.000 0.473 176 F N 3.050 122.874 119.950 -0.209 0.000 2.427 176 F HA 0.700 5.227 4.527 -0.000 0.000 0.346 176 F C -0.069 175.708 175.800 -0.038 0.000 1.120 176 F CA -1.239 56.705 58.000 -0.093 0.000 1.033 176 F CB 1.710 40.653 39.000 -0.096 0.000 1.126 176 F HN 0.430 nan 8.300 nan 0.000 0.462 177 K N 8.990 129.160 120.400 -0.382 0.000 2.507 177 K HA 0.554 4.874 4.320 -0.000 0.000 0.253 177 K C -3.136 173.134 176.600 -0.550 0.000 0.969 177 K CA -2.004 53.999 56.287 -0.473 0.000 0.908 177 K CB 1.415 33.848 32.500 -0.112 0.000 1.127 177 K HN 0.273 nan 8.250 nan 0.000 0.437 178 P HA 0.305 nan 4.420 nan 0.000 0.279 178 P C -2.679 174.580 177.300 -0.069 0.000 1.282 178 P CA -1.663 61.247 63.100 -0.316 0.000 0.788 178 P CB -0.104 31.444 31.700 -0.254 0.000 1.139 179 P HA 0.114 nan 4.420 nan 0.000 0.281 179 P C 0.721 178.052 177.300 0.052 0.000 1.249 179 P CA 0.053 63.203 63.100 0.085 0.000 0.810 179 P CB 0.250 32.050 31.700 0.166 0.000 1.008 180 T N 0.135 114.715 114.554 0.043 0.000 2.684 180 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 180 T C 0.980 175.698 174.700 0.029 0.000 1.036 180 T CA 1.626 63.739 62.100 0.022 0.000 1.148 180 T CB -0.534 68.348 68.868 0.022 0.000 0.863 180 T HN 0.434 nan 8.240 nan 0.000 0.436 181 Q N 0.965 120.796 119.800 0.051 0.000 2.534 181 Q HA 0.428 4.768 4.340 -0.000 0.000 0.223 181 Q C 0.567 176.632 176.000 0.110 0.000 1.239 181 Q CA 0.327 56.164 55.803 0.057 0.000 0.936 181 Q CB -0.371 28.381 28.738 0.023 0.000 1.457 181 Q HN 0.470 nan 8.270 nan 0.000 0.547 182 G N 1.411 110.253 108.800 0.070 0.000 2.321 182 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.174 182 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.174 182 G C 0.863 175.792 174.900 0.049 0.000 1.008 182 G CA 0.125 45.276 45.100 0.084 0.000 0.739 182 G HN 0.450 nan 8.290 nan 0.000 0.502 183 S N -0.165 115.537 115.700 0.003 0.000 2.436 183 S HA 0.169 4.639 4.470 -0.000 0.000 0.228 183 S C 2.335 176.894 174.600 -0.070 0.000 1.014 183 S CA 1.020 59.203 58.200 -0.030 0.000 0.950 183 S CB -0.107 63.067 63.200 -0.044 0.000 0.784 183 S HN 0.480 nan 8.310 nan 0.000 0.504 184 I N 0.989 121.464 120.570 -0.158 0.000 2.252 184 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 184 I C 2.275 178.254 176.117 -0.231 0.000 1.102 184 I CA 0.882 61.946 61.300 -0.392 0.000 1.385 184 I CB -0.242 37.436 38.000 -0.538 0.000 1.064 184 I HN 0.196 nan 8.210 nan 0.000 0.414 185 S N 0.591 116.245 115.700 -0.077 0.000 2.383 185 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 185 S C 2.116 176.791 174.600 0.125 0.000 1.026 185 S CA 1.214 59.426 58.200 0.021 0.000 0.981 185 S CB -0.567 62.659 63.200 0.044 0.000 0.818 185 S HN 0.632 nan 8.310 nan 0.000 0.472 186 G N 1.557 110.459 108.800 0.171 0.000 2.432 186 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 186 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 186 G C 1.237 176.378 174.900 0.401 0.000 1.135 186 G CA 0.480 45.805 45.100 0.376 0.000 0.767 186 G HN 0.454 nan 8.290 nan 0.000 0.550 187 L N -0.203 121.165 121.223 0.241 0.000 2.313 187 L HA 0.200 4.539 4.340 -0.000 0.000 0.214 187 L C 2.634 179.704 176.870 0.333 0.000 1.119 187 L CA 0.020 55.056 54.840 0.327 0.000 0.809 187 L CB -0.159 42.062 42.059 0.271 0.000 0.933 187 L HN 0.170 nan 8.230 nan 0.000 0.449 188 L N -0.574 120.776 121.223 0.211 0.000 2.156 188 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 188 L C 2.433 179.423 176.870 0.200 0.000 1.095 188 L CA 0.575 55.522 54.840 0.178 0.000 0.770 188 L CB -0.197 41.925 42.059 0.106 0.000 0.914 188 L HN 0.272 nan 8.230 nan 0.000 0.439 189 L N 0.076 121.446 121.223 0.245 0.000 2.109 189 L HA -0.030 4.309 4.340 -0.000 0.000 0.207 189 L C 2.598 179.685 176.870 0.362 0.000 1.086 189 L CA 1.799 56.785 54.840 0.243 0.000 0.760 189 L CB -0.617 41.597 42.059 0.258 0.000 0.910 189 L HN 0.095 nan 8.230 nan 0.000 0.437 190 A N -0.696 122.423 122.820 0.498 0.000 1.978 190 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 190 A C 2.220 180.066 177.584 0.437 0.000 1.170 190 A CA 1.912 54.317 52.037 0.613 0.000 0.636 190 A CB -0.671 18.732 19.000 0.670 0.000 0.810 190 A HN 0.618 nan 8.150 nan 0.000 0.448 191 E N -0.502 119.971 120.200 0.455 0.000 2.077 191 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 191 E C 2.298 178.986 176.600 0.147 0.000 0.989 191 E CA 0.965 57.582 56.400 0.361 0.000 0.800 191 E CB -0.247 29.565 29.700 0.187 0.000 0.746 191 E HN 0.640 nan 8.360 nan 0.000 0.452 192 A N 0.265 123.118 122.820 0.055 0.000 1.902 192 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 192 A C 1.851 179.291 177.584 -0.240 0.000 1.181 192 A CA 1.155 53.119 52.037 -0.122 0.000 0.623 192 A CB -0.740 18.119 19.000 -0.235 0.000 0.818 192 A HN 0.232 nan 8.150 nan 0.000 0.443 193 F N 0.025 119.835 119.950 -0.235 0.000 2.234 193 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 193 F C 2.708 178.354 175.800 -0.256 0.000 1.087 193 F CA 0.884 58.674 58.000 -0.349 0.000 1.340 193 F CB -0.233 38.295 39.000 -0.786 0.000 1.031 193 F HN 0.267 nan 8.300 nan 0.000 0.500 194 A N -0.327 122.408 122.820 -0.142 0.000 1.873 194 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 194 A C 2.143 179.737 177.584 0.017 0.000 1.186 194 A CA 1.716 53.615 52.037 -0.230 0.000 0.616 194 A CB -0.773 18.067 19.000 -0.266 0.000 0.823 194 A HN 0.394 nan 8.150 nan 0.000 0.442 195 E N -0.198 120.025 120.200 0.039 0.000 2.106 195 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 195 E C 2.057 178.690 176.600 0.054 0.000 0.984 195 E CA 0.841 57.275 56.400 0.057 0.000 0.806 195 E CB -0.222 29.500 29.700 0.036 0.000 0.750 195 E HN 0.537 nan 8.360 nan 0.000 0.458 196 A N 0.367 123.199 122.820 0.020 0.000 2.070 196 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 196 A C 1.725 179.422 177.584 0.188 0.000 1.159 196 A CA 1.317 53.401 52.037 0.077 0.000 0.656 196 A CB -0.794 18.216 19.000 0.016 0.000 0.800 196 A HN 0.492 nan 8.150 nan 0.000 0.453 197 G N -1.733 107.143 108.800 0.127 0.000 2.248 197 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.263 197 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.263 197 G C -0.229 174.692 174.900 0.037 0.000 1.082 197 G CA 0.134 45.327 45.100 0.156 0.000 0.863 197 G HN 0.378 nan 8.290 nan 0.000 0.495 198 L N 0.578 121.686 121.223 -0.192 0.000 2.439 198 L HA 0.470 4.809 4.340 -0.000 0.000 0.269 198 L C -1.278 175.439 176.870 -0.254 0.000 1.179 198 L CA -1.440 53.048 54.840 -0.586 0.000 0.828 198 L CB 0.102 41.854 42.059 -0.512 0.000 1.106 198 L HN 0.011 nan 8.230 nan 0.000 0.467 199 P HA 0.069 nan 4.420 nan 0.000 0.265 199 P C -0.853 176.384 177.300 -0.105 0.000 1.187 199 P CA -0.309 62.751 63.100 -0.066 0.000 0.766 199 P CB 0.376 32.095 31.700 0.033 0.000 0.820 200 A N 2.931 125.710 122.820 -0.068 0.000 2.567 200 A HA 0.370 4.690 4.320 -0.000 0.000 0.240 200 A C 1.630 179.109 177.584 -0.175 0.000 1.053 200 A CA 0.915 52.873 52.037 -0.131 0.000 0.755 200 A CB -1.341 17.592 19.000 -0.111 0.000 0.978 200 A HN 0.910 nan 8.150 nan 0.000 0.507 201 G N 1.029 109.681 108.800 -0.245 0.000 2.268 201 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.240 201 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.240 201 G C 1.000 175.746 174.900 -0.256 0.000 1.010 201 G CA 0.598 45.545 45.100 -0.254 0.000 0.618 201 G HN 1.262 nan 8.290 nan 0.000 0.516 202 V N -0.281 119.454 119.914 -0.298 0.000 2.358 202 V HA 0.273 4.393 4.120 -0.000 0.000 0.246 202 V C 1.094 176.992 176.094 -0.326 0.000 1.047 202 V CA 2.187 64.202 62.300 -0.475 0.000 1.035 202 V CB -0.252 31.029 31.823 -0.904 0.000 0.658 202 V HN 0.587 nan 8.190 nan 0.000 0.452 203 F N 1.202 120.944 119.950 -0.346 0.000 2.539 203 F HA 0.562 5.089 4.527 -0.000 0.000 0.318 203 F C -0.468 175.258 175.800 -0.124 0.000 1.135 203 F CA -0.819 57.017 58.000 -0.273 0.000 0.915 203 F CB 1.149 39.932 39.000 -0.361 0.000 1.176 203 F HN 0.029 nan 8.300 nan 0.000 0.440 204 N N 2.679 120.843 118.700 -0.893 0.000 2.525 204 N HA 0.470 5.209 4.740 -0.000 0.000 0.270 204 N C -1.502 173.583 175.510 -0.709 0.000 1.321 204 N CA -0.766 51.892 53.050 -0.653 0.000 0.797 204 N CB 2.333 40.578 38.487 -0.403 0.000 1.529 204 N HN 0.573 nan 8.380 nan 0.000 0.491 205 T N -1.968 112.350 114.554 -0.395 0.000 2.924 205 T HA 0.769 5.119 4.350 -0.000 0.000 0.291 205 T C -0.263 174.320 174.700 -0.194 0.000 1.045 205 T CA -0.648 61.297 62.100 -0.257 0.000 1.015 205 T CB 1.275 70.088 68.868 -0.090 0.000 1.103 205 T HN 0.364 nan 8.240 nan 0.000 0.496 206 I N 1.759 122.205 120.570 -0.207 0.000 2.647 206 I HA 0.586 4.756 4.170 -0.000 0.000 0.295 206 I C -0.315 175.715 176.117 -0.145 0.000 1.078 206 I CA -0.850 60.356 61.300 -0.156 0.000 1.048 206 I CB 2.670 40.584 38.000 -0.143 0.000 1.239 206 I HN 1.048 nan 8.210 nan 0.000 0.421 207 T N 1.211 115.713 114.554 -0.086 0.000 2.933 207 T HA 0.917 5.267 4.350 -0.000 0.000 0.305 207 T C -0.475 174.204 174.700 -0.036 0.000 1.092 207 T CA -0.814 61.248 62.100 -0.064 0.000 1.008 207 T CB 2.246 71.094 68.868 -0.034 0.000 1.102 207 T HN 1.170 nan 8.240 nan 0.000 0.469 208 G N 1.249 110.035 108.800 -0.024 0.000 2.350 208 G HA2 0.353 4.312 3.960 -0.000 0.000 0.305 208 G HA3 0.353 4.312 3.960 -0.000 0.000 0.305 208 G C -1.542 173.359 174.900 0.003 0.000 1.479 208 G CA -1.306 43.788 45.100 -0.010 0.000 0.949 208 G HN 0.821 nan 8.290 nan 0.000 0.651 209 R N 0.413 120.919 120.500 0.010 0.000 2.351 209 R HA 0.350 4.690 4.340 -0.000 0.000 0.318 209 R C 1.800 178.119 176.300 0.032 0.000 1.055 209 R CA 0.509 56.621 56.100 0.021 0.000 0.968 209 R CB 0.999 31.311 30.300 0.020 0.000 0.974 209 R HN 0.794 nan 8.270 nan 0.000 0.439 210 G N 1.437 110.264 108.800 0.046 0.000 2.475 210 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 210 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 210 G C 1.382 176.314 174.900 0.053 0.000 1.125 210 G CA 1.201 46.339 45.100 0.063 0.000 0.755 210 G HN 0.660 nan 8.290 nan 0.000 0.565 211 S N -0.560 115.165 115.700 0.042 0.000 2.547 211 S HA 0.088 4.558 4.470 -0.000 0.000 0.235 211 S C 1.708 176.324 174.600 0.027 0.000 0.980 211 S CA 1.481 59.700 58.200 0.031 0.000 0.941 211 S CB 0.020 63.235 63.200 0.024 0.000 0.763 211 S HN 0.612 nan 8.310 nan 0.000 0.532 212 E N 0.346 120.563 120.200 0.029 0.000 2.406 212 E HA 0.290 4.640 4.350 -0.000 0.000 0.204 212 E C 1.594 178.214 176.600 0.033 0.000 0.820 212 E CA 0.650 57.063 56.400 0.022 0.000 1.136 212 E CB 0.304 30.010 29.700 0.009 0.000 1.129 212 E HN 0.754 nan 8.360 nan 0.000 0.530 213 I N -2.990 117.607 120.570 0.046 0.000 4.154 213 I HA 0.436 4.606 4.170 -0.000 0.000 0.334 213 I C 1.781 177.979 176.117 0.135 0.000 1.371 213 I CA -0.038 61.312 61.300 0.082 0.000 1.110 213 I CB 0.550 38.577 38.000 0.046 0.000 1.085 213 I HN -0.022 nan 8.210 nan 0.000 0.398 214 G N 1.823 110.679 108.800 0.094 0.000 2.459 214 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 214 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 214 G C 1.065 176.017 174.900 0.088 0.000 1.183 214 G CA 1.492 46.646 45.100 0.090 0.000 0.776 214 G HN 0.347 nan 8.290 nan 0.000 0.552 215 D N -0.883 119.564 120.400 0.079 0.000 2.144 215 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 215 D C 1.911 178.263 176.300 0.087 0.000 0.984 215 D CA 0.654 54.689 54.000 0.058 0.000 0.834 215 D CB -0.312 40.518 40.800 0.050 0.000 0.955 215 D HN 0.384 nan 8.370 nan 0.000 0.465 216 Y N 1.700 122.027 120.300 0.045 0.000 2.114 216 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 216 Y C 2.190 178.182 175.900 0.154 0.000 1.143 216 Y CA 1.511 59.657 58.100 0.076 0.000 1.135 216 Y CB -0.383 38.113 38.460 0.059 0.000 0.980 216 Y HN 0.050 nan 8.280 nan 0.000 0.499 217 I N -2.587 118.092 120.570 0.183 0.000 2.493 217 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 217 I C 1.652 177.877 176.117 0.180 0.000 1.160 217 I CA 1.325 62.754 61.300 0.215 0.000 1.445 217 I CB -0.785 37.339 38.000 0.207 0.000 1.086 217 I HN 0.076 nan 8.210 nan 0.000 0.433 218 V N 1.635 121.597 119.914 0.080 0.000 2.446 218 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 218 V C 2.362 178.446 176.094 -0.016 0.000 1.039 218 V CA 1.602 63.919 62.300 0.027 0.000 1.045 218 V CB -0.544 31.272 31.823 -0.012 0.000 0.681 218 V HN 0.404 nan 8.190 nan 0.000 0.459 219 E N -1.139 119.035 120.200 -0.045 0.000 2.347 219 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 219 E C 0.867 177.402 176.600 -0.109 0.000 1.008 219 E CA -0.076 56.275 56.400 -0.082 0.000 0.852 219 E CB -0.065 29.580 29.700 -0.092 0.000 0.783 219 E HN 0.535 nan 8.360 nan 0.000 0.505 220 H N 1.887 120.835 119.070 -0.204 0.000 3.157 220 H HA -0.052 4.503 4.556 -0.000 0.000 0.299 220 H C 0.980 176.216 175.328 -0.153 0.000 0.961 220 H CA 0.501 56.433 56.048 -0.194 0.000 1.428 220 H CB 0.749 30.481 29.762 -0.050 0.000 1.459 220 H HN 0.069 nan 8.280 nan 0.000 0.566 221 Q N 3.942 123.698 119.800 -0.072 0.000 2.437 221 Q HA -0.038 4.302 4.340 -0.000 0.000 0.210 221 Q C 1.887 177.917 176.000 0.051 0.000 0.972 221 Q CA 0.942 56.734 55.803 -0.018 0.000 0.903 221 Q CB -0.100 28.597 28.738 -0.068 0.000 0.967 221 Q HN 0.726 nan 8.270 nan 0.000 0.486 222 A N -0.217 122.741 122.820 0.230 0.000 2.119 222 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 222 A C 0.934 178.381 177.584 -0.228 0.000 1.152 222 A CA 0.115 52.149 52.037 -0.005 0.000 0.708 222 A CB 0.230 19.194 19.000 -0.060 0.000 0.805 222 A HN 0.111 nan 8.150 nan 0.000 0.460 223 V N 1.546 121.292 119.914 -0.280 0.000 2.455 223 V HA 0.056 4.176 4.120 -0.000 0.000 0.273 223 V C 0.546 176.576 176.094 -0.107 0.000 1.045 223 V CA 0.189 62.315 62.300 -0.289 0.000 0.976 223 V CB 0.606 32.259 31.823 -0.283 0.000 0.993 223 V HN 0.578 nan 8.190 nan 0.000 0.475 224 N N 3.149 121.821 118.700 -0.047 0.000 2.356 224 N HA 0.239 4.979 4.740 -0.000 0.000 0.178 224 N C -0.428 175.168 175.510 0.144 0.000 1.075 224 N CA 0.225 53.297 53.050 0.036 0.000 0.889 224 N CB 0.498 39.013 38.487 0.047 0.000 0.999 224 N HN 0.587 nan 8.380 nan 0.000 0.464 225 F N 0.486 120.412 119.950 -0.040 0.000 2.635 225 F HA 0.477 5.003 4.527 -0.000 0.000 0.314 225 F C -2.052 173.753 175.800 0.008 0.000 1.119 225 F CA -1.159 56.839 58.000 -0.004 0.000 1.000 225 F CB 1.248 40.257 39.000 0.015 0.000 1.278 225 F HN -0.285 nan 8.300 nan 0.000 0.446 226 I N 4.557 125.111 120.570 -0.028 0.000 2.410 226 I HA 0.333 4.502 4.170 -0.000 0.000 0.286 226 I C -0.841 175.381 176.117 0.175 0.000 1.009 226 I CA -0.313 61.053 61.300 0.109 0.000 1.111 226 I CB 1.827 39.827 38.000 -0.000 0.000 1.262 226 I HN 0.557 nan 8.210 nan 0.000 0.443 227 N N 6.284 125.215 118.700 0.385 0.000 2.476 227 N HA 0.519 5.259 4.740 -0.000 0.000 0.257 227 N C -1.477 174.252 175.510 0.365 0.000 0.970 227 N CA -0.476 52.818 53.050 0.405 0.000 0.938 227 N CB 1.027 39.758 38.487 0.408 0.000 1.144 227 N HN 0.469 nan 8.380 nan 0.000 0.500 228 F N 2.387 122.429 119.950 0.153 0.000 2.563 228 F HA 0.548 5.074 4.527 -0.000 0.000 0.316 228 F C -1.054 174.828 175.800 0.138 0.000 1.076 228 F CA -0.308 57.773 58.000 0.135 0.000 0.921 228 F CB 2.090 41.148 39.000 0.096 0.000 1.209 228 F HN 0.135 nan 8.300 nan 0.000 0.462 229 T N 4.000 118.111 114.554 -0.738 0.000 2.881 229 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 229 T C -0.295 173.777 174.700 -1.046 0.000 0.990 229 T CA -0.239 61.507 62.100 -0.589 0.000 0.976 229 T CB 1.146 69.907 68.868 -0.178 0.000 0.970 229 T HN 1.154 nan 8.240 nan 0.000 0.438 230 G N 1.857 110.209 108.800 -0.748 0.000 2.399 230 G HA2 0.457 4.416 3.960 -0.000 0.000 0.256 230 G HA3 0.457 4.416 3.960 -0.000 0.000 0.256 230 G C -0.582 174.333 174.900 0.026 0.000 1.236 230 G CA -0.226 44.641 45.100 -0.388 0.000 0.914 230 G HN 0.947 nan 8.290 nan 0.000 0.482 231 S N -0.466 115.343 115.700 0.181 0.000 2.585 231 S HA 0.428 4.898 4.470 -0.000 0.000 0.273 231 S C 1.389 176.135 174.600 0.243 0.000 1.339 231 S CA 1.090 59.382 58.200 0.153 0.000 1.028 231 S CB 1.267 64.519 63.200 0.088 0.000 0.906 231 S HN 0.849 nan 8.310 nan 0.000 0.528 232 T N 2.826 117.490 114.554 0.182 0.000 2.746 232 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 232 T C 2.102 176.857 174.700 0.091 0.000 1.039 232 T CA 1.669 63.867 62.100 0.163 0.000 1.142 232 T CB -1.148 67.820 68.868 0.168 0.000 0.866 232 T HN 0.879 nan 8.240 nan 0.000 0.444 233 G N 1.878 110.717 108.800 0.066 0.000 2.440 233 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 233 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 233 G C 1.401 176.298 174.900 -0.006 0.000 1.154 233 G CA 0.593 45.706 45.100 0.021 0.000 0.767 233 G HN 0.399 nan 8.290 nan 0.000 0.552 234 I N 1.680 122.259 120.570 0.014 0.000 2.439 234 I HA 0.005 4.175 4.170 -0.000 0.000 0.251 234 I C 2.991 178.926 176.117 -0.304 0.000 1.139 234 I CA 1.040 62.280 61.300 -0.100 0.000 1.438 234 I CB -1.544 36.458 38.000 0.003 0.000 1.085 234 I HN 0.218 nan 8.210 nan 0.000 0.427 235 G N 0.905 109.604 108.800 -0.169 0.000 2.418 235 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 235 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 235 G C 1.497 176.314 174.900 -0.137 0.000 1.158 235 G CA 0.299 45.286 45.100 -0.188 0.000 0.771 235 G HN 0.360 nan 8.290 nan 0.000 0.545 236 E N 0.375 120.533 120.200 -0.070 0.000 2.085 236 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 236 E C 2.560 179.107 176.600 -0.089 0.000 0.994 236 E CA 0.605 56.967 56.400 -0.062 0.000 0.801 236 E CB -0.254 29.421 29.700 -0.041 0.000 0.743 236 E HN 0.350 nan 8.360 nan 0.000 0.453 237 R N 0.495 120.930 120.500 -0.110 0.000 2.088 237 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 237 R C 2.601 178.819 176.300 -0.136 0.000 1.136 237 R CA 1.388 57.421 56.100 -0.111 0.000 0.926 237 R CB -0.484 29.746 30.300 -0.118 0.000 0.837 237 R HN 0.181 nan 8.270 nan 0.000 0.429 238 I N -0.211 120.232 120.570 -0.213 0.000 2.194 238 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 238 I C 2.495 178.523 176.117 -0.150 0.000 1.093 238 I CA 1.521 62.693 61.300 -0.214 0.000 1.355 238 I CB -0.878 36.906 38.000 -0.360 0.000 1.046 238 I HN 0.415 nan 8.210 nan 0.000 0.413 239 G N 0.724 109.444 108.800 -0.133 0.000 2.469 239 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 239 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 239 G C 1.806 176.656 174.900 -0.084 0.000 1.136 239 G CA 0.819 45.861 45.100 -0.097 0.000 0.759 239 G HN 0.335 nan 8.290 nan 0.000 0.562 240 K N -0.651 119.702 120.400 -0.079 0.000 2.098 240 K HA 0.203 4.522 4.320 -0.000 0.000 0.203 240 K C 2.613 179.173 176.600 -0.066 0.000 1.051 240 K CA 0.494 56.741 56.287 -0.065 0.000 0.957 240 K CB -0.130 32.336 32.500 -0.057 0.000 0.738 240 K HN 0.272 nan 8.250 nan 0.000 0.447 241 M N 0.036 119.591 119.600 -0.075 0.000 2.549 241 M HA -0.064 4.416 4.480 -0.000 0.000 0.260 241 M C 1.965 178.222 176.300 -0.073 0.000 1.076 241 M CA 0.770 56.028 55.300 -0.069 0.000 1.090 241 M CB 0.000 32.558 32.600 -0.071 0.000 1.418 241 M HN 0.130 nan 8.290 nan 0.000 0.486 242 A N 0.376 123.146 122.820 -0.083 0.000 2.067 242 A HA 0.327 4.646 4.320 -0.000 0.000 0.217 242 A C 1.714 179.252 177.584 -0.076 0.000 1.156 242 A CA 1.181 53.165 52.037 -0.089 0.000 0.683 242 A CB -0.699 18.234 19.000 -0.113 0.000 0.808 242 A HN 0.563 nan 8.150 nan 0.000 0.455 243 G N 0.113 108.874 108.800 -0.066 0.000 2.565 243 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.295 243 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.295 243 G C 0.811 175.679 174.900 -0.054 0.000 1.165 243 G CA 0.797 45.864 45.100 -0.055 0.000 0.977 243 G HN 0.930 nan 8.290 nan 0.000 0.546 244 M N 0.378 119.950 119.600 -0.048 0.000 2.383 244 M HA 0.441 4.921 4.480 -0.000 0.000 0.247 244 M C 0.987 177.257 176.300 -0.050 0.000 1.117 244 M CA -0.049 55.225 55.300 -0.043 0.000 0.995 244 M CB 0.354 32.936 32.600 -0.030 0.000 1.480 244 M HN 0.252 nan 8.290 nan 0.000 0.485 245 R N 2.993 123.455 120.500 -0.064 0.000 2.594 245 R HA 0.303 4.643 4.340 -0.000 0.000 0.272 245 R C -2.221 173.996 176.300 -0.138 0.000 1.074 245 R CA -1.387 54.666 56.100 -0.077 0.000 1.105 245 R CB 0.029 30.282 30.300 -0.078 0.000 1.008 245 R HN 0.045 nan 8.270 nan 0.000 0.472 246 P HA 0.148 nan 4.420 nan 0.000 0.275 246 P C -0.624 176.211 177.300 -0.775 0.000 1.228 246 P CA 0.066 62.958 63.100 -0.347 0.000 0.786 246 P CB 0.610 32.208 31.700 -0.170 0.000 0.927 247 I N -1.884 118.265 120.570 -0.701 0.000 3.102 247 I HA 0.621 4.791 4.170 -0.000 0.000 0.310 247 I C -0.997 174.910 176.117 -0.351 0.000 1.246 247 I CA -1.526 59.387 61.300 -0.645 0.000 0.979 247 I CB 2.466 40.299 38.000 -0.277 0.000 1.267 247 I HN 0.091 nan 8.210 nan 0.000 0.451 248 M N 4.179 123.725 119.600 -0.090 0.000 2.183 248 M HA 0.527 5.007 4.480 -0.000 0.000 0.277 248 M C -1.738 174.669 176.300 0.178 0.000 0.995 248 M CA -0.305 55.070 55.300 0.124 0.000 0.969 248 M CB 2.326 35.115 32.600 0.315 0.000 1.659 248 M HN 0.494 nan 8.290 nan 0.000 0.462 249 L N 3.173 124.490 121.223 0.157 0.000 2.341 249 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 249 L C -0.232 176.751 176.870 0.188 0.000 1.005 249 L CA -0.648 54.334 54.840 0.236 0.000 0.818 249 L CB 1.885 44.065 42.059 0.202 0.000 1.259 249 L HN 0.609 nan 8.230 nan 0.000 0.418 250 E N 4.982 125.304 120.200 0.203 0.000 2.207 250 E HA 0.485 4.835 4.350 -0.000 0.000 0.250 250 E C -0.815 175.870 176.600 0.141 0.000 0.890 250 E CA -0.305 56.191 56.400 0.159 0.000 0.749 250 E CB 1.882 31.705 29.700 0.204 0.000 1.193 250 E HN 0.466 nan 8.360 nan 0.000 0.423 251 L N 0.418 121.732 121.223 0.152 0.000 2.849 251 L HA 0.572 4.911 4.340 -0.000 0.000 0.230 251 L C 1.187 178.137 176.870 0.133 0.000 1.589 251 L CA -1.127 53.815 54.840 0.170 0.000 1.664 251 L CB 0.059 42.246 42.059 0.214 0.000 2.392 251 L HN 0.436 nan 8.230 nan 0.000 0.586 252 G N -1.290 107.609 108.800 0.165 0.000 2.664 252 G HA2 0.444 4.404 3.960 -0.000 0.000 0.242 252 G HA3 0.444 4.404 3.960 -0.000 0.000 0.242 252 G C -0.407 174.408 174.900 -0.142 0.000 1.225 252 G CA 0.338 45.444 45.100 0.010 0.000 0.849 252 G HN 0.766 nan 8.290 nan 0.000 0.581 253 G N -1.020 107.514 108.800 -0.443 0.000 2.696 253 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 253 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 253 G C -0.898 173.723 174.900 -0.465 0.000 1.398 253 G CA -0.666 44.231 45.100 -0.338 0.000 0.920 253 G HN 0.623 nan 8.290 nan 0.000 0.492 254 K N 1.283 121.551 120.400 -0.221 0.000 3.350 254 K HA 0.259 4.579 4.320 -0.000 0.000 0.181 254 K C -0.587 176.025 176.600 0.020 0.000 1.064 254 K CA -0.532 55.712 56.287 -0.072 0.000 0.839 254 K CB -0.100 32.462 32.500 0.103 0.000 0.819 254 K HN 0.405 nan 8.250 nan 0.000 0.523 255 D N 1.240 121.643 120.400 0.006 0.000 2.583 255 D HA -0.062 4.578 4.640 -0.000 0.000 0.232 255 D C -0.027 176.285 176.300 0.021 0.000 1.128 255 D CA 0.741 54.756 54.000 0.026 0.000 0.859 255 D CB 0.855 41.669 40.800 0.023 0.000 1.169 255 D HN 0.489 nan 8.370 nan 0.000 0.481 256 S N 0.332 116.052 115.700 0.033 0.000 2.549 256 S HA 0.729 5.199 4.470 -0.000 0.000 0.297 256 S C -0.473 174.159 174.600 0.054 0.000 1.115 256 S CA -1.049 57.167 58.200 0.028 0.000 1.059 256 S CB 2.102 65.316 63.200 0.023 0.000 1.046 256 S HN 0.441 nan 8.310 nan 0.000 0.506 257 A N 3.510 126.377 122.820 0.078 0.000 2.316 257 A HA 0.608 4.928 4.320 -0.000 0.000 0.324 257 A C -0.164 177.514 177.584 0.157 0.000 1.375 257 A CA -0.819 51.322 52.037 0.174 0.000 0.882 257 A CB -0.177 18.963 19.000 0.234 0.000 1.152 257 A HN 0.883 nan 8.150 nan 0.000 0.512 258 I N 3.039 123.691 120.570 0.137 0.000 2.379 258 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 258 I C -0.524 175.699 176.117 0.177 0.000 1.063 258 I CA -0.294 61.069 61.300 0.104 0.000 1.351 258 I CB 1.340 39.368 38.000 0.047 0.000 1.410 258 I HN 0.251 nan 8.210 nan 0.000 0.505 259 V N 7.878 127.876 119.914 0.139 0.000 2.313 259 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 259 V C 0.433 176.581 176.094 0.090 0.000 1.017 259 V CA -0.501 61.886 62.300 0.145 0.000 0.823 259 V CB 1.155 33.016 31.823 0.063 0.000 1.010 259 V HN 0.530 nan 8.190 nan 0.000 0.443 260 L N 2.991 124.273 121.223 0.098 0.000 2.479 260 L HA 0.390 4.730 4.340 -0.000 0.000 0.249 260 L C 1.525 178.433 176.870 0.063 0.000 1.178 260 L CA -0.362 54.519 54.840 0.068 0.000 0.811 260 L CB 0.682 42.779 42.059 0.064 0.000 1.187 260 L HN 0.593 nan 8.230 nan 0.000 0.480 261 E N 0.268 120.497 120.200 0.050 0.000 2.418 261 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 261 E C 0.234 176.862 176.600 0.047 0.000 1.026 261 E CA 0.723 57.148 56.400 0.042 0.000 0.862 261 E CB 0.037 29.758 29.700 0.034 0.000 0.799 261 E HN 0.576 nan 8.360 nan 0.000 0.518 262 D N -0.077 120.359 120.400 0.060 0.000 2.424 262 D HA 0.111 4.750 4.640 -0.000 0.000 0.220 262 D C 0.188 176.538 176.300 0.083 0.000 1.150 262 D CA -0.261 53.778 54.000 0.065 0.000 0.831 262 D CB 0.010 40.851 40.800 0.068 0.000 0.981 262 D HN -0.033 nan 8.370 nan 0.000 0.500 263 A N 0.557 123.431 122.820 0.089 0.000 2.351 263 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 263 A C 0.106 177.741 177.584 0.085 0.000 1.087 263 A CA -0.468 51.640 52.037 0.118 0.000 0.798 263 A CB 0.489 19.576 19.000 0.144 0.000 1.033 263 A HN 0.130 nan 8.150 nan 0.000 0.488 264 D N 2.142 122.603 120.400 0.102 0.000 2.402 264 D HA 0.202 4.842 4.640 -0.000 0.000 0.235 264 D C 1.010 177.327 176.300 0.027 0.000 1.226 264 D CA -0.111 53.929 54.000 0.067 0.000 0.918 264 D CB 0.039 40.891 40.800 0.086 0.000 1.043 264 D HN 0.429 nan 8.370 nan 0.000 0.506 265 L N 2.628 123.853 121.223 0.002 0.000 2.079 265 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 265 L C 2.174 179.010 176.870 -0.057 0.000 1.081 265 L CA 1.118 55.934 54.840 -0.040 0.000 0.752 265 L CB -0.332 41.712 42.059 -0.026 0.000 0.896 265 L HN 0.402 nan 8.230 nan 0.000 0.433 266 E N 1.104 121.288 120.200 -0.026 0.000 2.072 266 E HA -0.228 4.121 4.350 -0.000 0.000 0.191 266 E C 2.149 178.732 176.600 -0.028 0.000 0.985 266 E CA 1.146 57.531 56.400 -0.025 0.000 0.801 266 E CB -0.275 29.421 29.700 -0.006 0.000 0.750 266 E HN 0.451 nan 8.360 nan 0.000 0.452 267 L N -0.146 121.074 121.223 -0.005 0.000 2.141 267 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 267 L C 1.957 178.802 176.870 -0.042 0.000 1.094 267 L CA 1.880 56.734 54.840 0.023 0.000 0.763 267 L CB -0.502 41.608 42.059 0.086 0.000 0.908 267 L HN 0.146 nan 8.230 nan 0.000 0.437 268 T N 0.238 114.689 114.554 -0.172 0.000 2.777 268 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 268 T C 1.979 176.403 174.700 -0.461 0.000 1.040 268 T CA 1.216 62.949 62.100 -0.612 0.000 1.141 268 T CB -0.341 68.149 68.868 -0.629 0.000 0.868 268 T HN 0.566 nan 8.240 nan 0.000 0.444 269 A N 1.899 124.580 122.820 -0.233 0.000 1.902 269 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 269 A C 2.256 179.790 177.584 -0.083 0.000 1.181 269 A CA 1.500 53.454 52.037 -0.138 0.000 0.623 269 A CB -0.400 18.552 19.000 -0.080 0.000 0.818 269 A HN 0.444 nan 8.150 nan 0.000 0.443 270 K N -0.421 119.943 120.400 -0.060 0.000 2.097 270 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 270 K C 1.782 178.386 176.600 0.007 0.000 1.050 270 K CA 1.144 57.424 56.287 -0.012 0.000 0.938 270 K CB -0.231 32.272 32.500 0.004 0.000 0.718 270 K HN 0.442 nan 8.250 nan 0.000 0.442 271 N N 1.189 119.886 118.700 -0.004 0.000 2.106 271 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 271 N C 1.979 177.515 175.510 0.044 0.000 1.029 271 N CA 1.078 54.167 53.050 0.065 0.000 0.848 271 N CB -0.094 38.526 38.487 0.222 0.000 1.007 271 N HN 0.107 nan 8.380 nan 0.000 0.423 272 I N 1.375 121.920 120.570 -0.043 0.000 2.208 272 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 272 I C 2.158 178.295 176.117 0.033 0.000 1.097 272 I CA 0.745 62.029 61.300 -0.026 0.000 1.363 272 I CB -0.099 37.845 38.000 -0.093 0.000 1.051 272 I HN 0.111 nan 8.210 nan 0.000 0.413 273 I N 0.744 121.365 120.570 0.086 0.000 2.179 273 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 273 I C 2.808 179.052 176.117 0.213 0.000 1.088 273 I CA 1.764 63.204 61.300 0.233 0.000 1.357 273 I CB -1.431 36.657 38.000 0.148 0.000 1.051 273 I HN 0.202 nan 8.210 nan 0.000 0.409 274 A N 0.777 123.662 122.820 0.108 0.000 1.865 274 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 274 A C 2.474 180.093 177.584 0.058 0.000 1.191 274 A CA 2.067 54.154 52.037 0.083 0.000 0.623 274 A CB -1.386 17.645 19.000 0.053 0.000 0.826 274 A HN 0.432 nan 8.150 nan 0.000 0.444 275 G N -1.131 107.686 108.800 0.027 0.000 2.421 275 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 275 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 275 G C 1.637 176.494 174.900 -0.071 0.000 1.143 275 G CA 1.276 46.368 45.100 -0.014 0.000 0.784 275 G HN 0.776 nan 8.290 nan 0.000 0.541 276 A N 0.333 123.074 122.820 -0.133 0.000 1.898 276 A HA 0.314 4.634 4.320 -0.000 0.000 0.214 276 A C 1.777 179.041 177.584 -0.534 0.000 1.183 276 A CA 0.794 52.601 52.037 -0.383 0.000 0.622 276 A CB -0.279 18.372 19.000 -0.582 0.000 0.824 276 A HN 0.278 nan 8.150 nan 0.000 0.444 277 F N 0.496 120.439 119.950 -0.011 0.000 2.693 277 F HA 0.298 4.825 4.527 -0.000 0.000 0.303 277 F C 1.582 177.384 175.800 0.003 0.000 1.097 277 F CA -0.422 57.571 58.000 -0.011 0.000 1.330 277 F CB -0.249 38.746 39.000 -0.008 0.000 1.067 277 F HN 0.178 nan 8.300 nan 0.000 0.565 278 G N -0.756 108.108 108.800 0.107 0.000 2.340 278 G HA2 0.011 3.971 3.960 -0.000 0.000 0.245 278 G HA3 0.011 3.971 3.960 -0.000 0.000 0.245 278 G C -0.071 174.922 174.900 0.155 0.000 1.294 278 G CA -0.028 45.142 45.100 0.117 0.000 0.896 278 G HN 0.395 nan 8.290 nan 0.000 0.522 279 Y N 1.875 122.175 120.300 0.001 0.000 3.305 279 Y HA -0.325 4.225 4.550 -0.000 0.000 0.212 279 Y C 1.309 177.186 175.900 -0.039 0.000 1.248 279 Y CA 0.641 58.723 58.100 -0.030 0.000 1.359 279 Y CB -1.868 36.547 38.460 -0.076 0.000 1.407 279 Y HN 1.112 nan 8.280 nan 0.000 0.572 280 S N -1.529 114.218 115.700 0.079 0.000 3.587 280 S HA -0.131 4.339 4.470 -0.000 0.000 0.337 280 S C 1.519 176.058 174.600 -0.101 0.000 1.119 280 S CA 1.568 59.775 58.200 0.011 0.000 0.976 280 S CB -1.648 61.532 63.200 -0.033 0.000 0.922 280 S HN 2.378 nan 8.310 nan 0.000 0.503 281 G N 0.129 108.846 108.800 -0.138 0.000 2.162 281 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 281 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 281 G C -0.042 174.541 174.900 -0.528 0.000 0.976 281 G CA 0.533 45.480 45.100 -0.255 0.000 0.655 281 G HN 0.687 nan 8.290 nan 0.000 0.533 282 Q N 0.062 119.440 119.800 -0.704 0.000 2.938 282 Q HA 0.346 4.685 4.340 -0.000 0.000 0.343 282 Q C 0.643 176.033 176.000 -1.016 0.000 1.185 282 Q CA 0.131 55.112 55.803 -1.371 0.000 0.939 282 Q CB 0.226 28.282 28.738 -1.137 0.000 1.480 282 Q HN 0.492 nan 8.270 nan 0.000 0.442 283 R N -0.500 119.596 120.500 -0.673 0.000 2.628 283 R HA 0.193 4.533 4.340 -0.000 0.000 0.288 283 R C 0.823 177.158 176.300 0.058 0.000 0.980 283 R CA -0.429 55.618 56.100 -0.087 0.000 0.891 283 R CB 1.066 31.383 30.300 0.028 0.000 1.188 283 R HN 0.439 nan 8.270 nan 0.000 0.450 284 C N -0.680 118.759 119.300 0.233 0.000 2.446 284 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 284 C C 1.392 176.458 174.990 0.128 0.000 1.275 284 C CA 0.465 59.624 59.018 0.235 0.000 1.727 284 C CB -0.923 26.949 27.740 0.219 0.000 2.010 284 C HN 0.781 nan 8.230 nan 0.000 0.486 285 T N 0.198 114.810 114.554 0.098 0.000 2.875 285 T HA 0.673 5.023 4.350 -0.000 0.000 0.307 285 T C -0.450 174.259 174.700 0.014 0.000 1.013 285 T CA 0.588 62.734 62.100 0.077 0.000 0.970 285 T CB 0.442 69.359 68.868 0.082 0.000 0.986 285 T HN 1.307 nan 8.240 nan 0.000 0.536 286 A N 2.966 125.787 122.820 0.001 0.000 2.555 286 A HA 0.588 4.908 4.320 -0.000 0.000 0.297 286 A C -0.393 177.166 177.584 -0.041 0.000 1.060 286 A CA -0.909 51.106 52.037 -0.037 0.000 0.710 286 A CB 1.311 20.270 19.000 -0.069 0.000 1.282 286 A HN 0.667 nan 8.150 nan 0.000 0.399 287 V N 3.315 123.202 119.914 -0.046 0.000 2.434 287 V HA 0.026 4.145 4.120 -0.000 0.000 0.281 287 V C 1.032 177.075 176.094 -0.085 0.000 1.005 287 V CA 1.047 63.325 62.300 -0.036 0.000 1.089 287 V CB 0.196 32.010 31.823 -0.014 0.000 0.978 287 V HN 0.883 nan 8.190 nan 0.000 0.474 288 K N 5.125 125.488 120.400 -0.061 0.000 2.374 288 K HA 0.259 4.579 4.320 -0.000 0.000 0.202 288 K C 0.358 176.917 176.600 -0.069 0.000 1.040 288 K CA -0.151 56.091 56.287 -0.075 0.000 1.085 288 K CB 0.476 32.948 32.500 -0.046 0.000 0.873 288 K HN 0.797 nan 8.250 nan 0.000 0.539 289 R N -1.095 119.369 120.500 -0.059 0.000 2.808 289 R HA 0.209 4.549 4.340 -0.000 0.000 0.254 289 R C -1.651 174.625 176.300 -0.041 0.000 1.145 289 R CA -0.694 55.365 56.100 -0.068 0.000 1.066 289 R CB 0.629 30.865 30.300 -0.106 0.000 1.268 289 R HN -0.224 nan 8.270 nan 0.000 0.447 290 V N 4.694 124.586 119.914 -0.037 0.000 2.370 290 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 290 V C 0.079 176.163 176.094 -0.018 0.000 1.029 290 V CA -0.689 61.602 62.300 -0.013 0.000 0.870 290 V CB 1.352 33.165 31.823 -0.017 0.000 0.984 290 V HN 0.585 nan 8.190 nan 0.000 0.451 291 L N 6.171 127.394 121.223 0.000 0.000 2.335 291 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 291 L C -0.317 176.563 176.870 0.018 0.000 1.037 291 L CA -0.330 54.509 54.840 -0.002 0.000 0.895 291 L CB 1.250 43.309 42.059 0.000 0.000 1.266 291 L HN 0.461 nan 8.230 nan 0.000 0.439 292 V N 4.231 124.152 119.914 0.010 0.000 2.630 292 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 292 V C 0.440 176.543 176.094 0.016 0.000 1.046 292 V CA -0.703 61.607 62.300 0.016 0.000 0.934 292 V CB 2.071 33.897 31.823 0.004 0.000 1.003 292 V HN 0.559 nan 8.190 nan 0.000 0.451 293 M N 3.792 123.405 119.600 0.022 0.000 2.246 293 M HA 0.125 4.604 4.480 -0.000 0.000 0.350 293 M C 1.224 177.533 176.300 0.015 0.000 1.406 293 M CA 0.363 55.675 55.300 0.021 0.000 1.089 293 M CB 0.294 32.909 32.600 0.026 0.000 1.782 293 M HN 0.960 nan 8.290 nan 0.000 0.457 294 E N 3.017 123.225 120.200 0.014 0.000 2.108 294 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 294 E C 1.676 178.283 176.600 0.011 0.000 1.022 294 E CA 2.695 59.102 56.400 0.012 0.000 0.823 294 E CB 0.007 29.714 29.700 0.012 0.000 0.744 294 E HN 0.767 nan 8.360 nan 0.000 0.456 295 S N -0.897 114.811 115.700 0.013 0.000 2.440 295 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 295 S C 1.810 176.417 174.600 0.011 0.000 1.010 295 S CA 1.394 59.601 58.200 0.013 0.000 0.972 295 S CB -0.424 62.785 63.200 0.015 0.000 0.774 295 S HN 0.350 nan 8.310 nan 0.000 0.501 296 V N -2.570 117.351 119.914 0.011 0.000 3.605 296 V HA 0.655 4.774 4.120 -0.000 0.000 0.284 296 V C 2.385 178.480 176.094 0.001 0.000 1.386 296 V CA 0.104 62.409 62.300 0.007 0.000 1.053 296 V CB -0.805 31.025 31.823 0.011 0.000 0.857 296 V HN 0.427 nan 8.190 nan 0.000 0.436 297 A N 1.441 124.263 122.820 0.003 0.000 1.892 297 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 297 A C 1.895 179.478 177.584 -0.002 0.000 1.188 297 A CA 2.541 54.578 52.037 -0.000 0.000 0.631 297 A CB -0.808 18.195 19.000 0.004 0.000 0.822 297 A HN 0.524 nan 8.150 nan 0.000 0.447 298 D N -0.842 119.559 120.400 0.000 0.000 2.104 298 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 298 D C 1.910 178.206 176.300 -0.006 0.000 0.994 298 D CA 1.591 55.590 54.000 -0.001 0.000 0.830 298 D CB -0.396 40.405 40.800 0.001 0.000 0.959 298 D HN 0.741 nan 8.370 nan 0.000 0.452 299 E N -0.197 119.999 120.200 -0.006 0.000 2.072 299 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 299 E C 2.131 178.721 176.600 -0.017 0.000 0.985 299 E CA 0.399 56.793 56.400 -0.010 0.000 0.801 299 E CB -0.061 29.635 29.700 -0.007 0.000 0.750 299 E HN 0.081 nan 8.360 nan 0.000 0.452 300 L N 0.267 121.477 121.223 -0.021 0.000 2.056 300 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 300 L C 2.234 179.087 176.870 -0.029 0.000 1.078 300 L CA 1.235 56.053 54.840 -0.036 0.000 0.749 300 L CB -0.309 41.722 42.059 -0.046 0.000 0.901 300 L HN 0.029 nan 8.230 nan 0.000 0.433 301 V N -0.184 119.720 119.914 -0.018 0.000 2.343 301 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 301 V C 2.633 178.719 176.094 -0.013 0.000 1.051 301 V CA 1.850 64.144 62.300 -0.010 0.000 1.036 301 V CB -0.708 31.114 31.823 -0.002 0.000 0.654 301 V HN 0.565 nan 8.190 nan 0.000 0.451 302 E N 0.763 120.954 120.200 -0.016 0.000 2.110 302 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 302 E C 2.110 178.696 176.600 -0.023 0.000 0.988 302 E CA 1.587 57.976 56.400 -0.019 0.000 0.804 302 E CB -0.249 29.441 29.700 -0.016 0.000 0.745 302 E HN 0.567 nan 8.360 nan 0.000 0.458 303 K N 0.015 120.401 120.400 -0.024 0.000 2.002 303 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 303 K C 2.321 178.905 176.600 -0.027 0.000 1.048 303 K CA 1.700 57.971 56.287 -0.027 0.000 0.930 303 K CB -0.338 32.144 32.500 -0.031 0.000 0.714 303 K HN 0.205 nan 8.250 nan 0.000 0.438 304 I N 0.918 121.475 120.570 -0.022 0.000 2.264 304 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 304 I C 2.744 178.851 176.117 -0.017 0.000 1.111 304 I CA 1.129 62.426 61.300 -0.005 0.000 1.382 304 I CB -0.309 37.701 38.000 0.017 0.000 1.060 304 I HN 0.196 nan 8.210 nan 0.000 0.418 305 R N 1.223 121.707 120.500 -0.025 0.000 2.080 305 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 305 R C 2.188 178.450 176.300 -0.062 0.000 1.137 305 R CA 1.993 58.066 56.100 -0.045 0.000 0.943 305 R CB -0.173 30.104 30.300 -0.040 0.000 0.846 305 R HN 0.439 nan 8.270 nan 0.000 0.431 306 E N 0.209 120.379 120.200 -0.050 0.000 2.058 306 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 306 E C 2.090 178.650 176.600 -0.066 0.000 0.997 306 E CA 1.422 57.790 56.400 -0.053 0.000 0.801 306 E CB -0.021 29.655 29.700 -0.039 0.000 0.746 306 E HN 0.358 nan 8.360 nan 0.000 0.450 307 K N 0.584 120.946 120.400 -0.063 0.000 2.097 307 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 307 K C 2.220 178.741 176.600 -0.132 0.000 1.049 307 K CA 0.988 57.232 56.287 -0.072 0.000 0.933 307 K CB -0.111 32.363 32.500 -0.044 0.000 0.717 307 K HN -0.014 nan 8.250 nan 0.000 0.442 308 V N 2.036 121.843 119.914 -0.179 0.000 2.392 308 V HA -0.223 3.896 4.120 -0.000 0.000 0.249 308 V C 2.082 178.019 176.094 -0.262 0.000 1.059 308 V CA 1.573 63.668 62.300 -0.342 0.000 1.051 308 V CB -0.419 31.197 31.823 -0.345 0.000 0.658 308 V HN 0.298 nan 8.190 nan 0.000 0.455 309 L N -0.074 121.049 121.223 -0.167 0.000 2.456 309 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 309 L C 2.358 179.164 176.870 -0.106 0.000 1.148 309 L CA 1.020 55.784 54.840 -0.126 0.000 0.825 309 L CB -0.586 41.418 42.059 -0.092 0.000 0.937 309 L HN 0.353 nan 8.230 nan 0.000 0.450 310 A N -0.345 122.411 122.820 -0.106 0.000 2.195 310 A HA 0.214 4.534 4.320 -0.000 0.000 0.210 310 A C 1.101 178.636 177.584 -0.082 0.000 1.165 310 A CA -0.205 51.785 52.037 -0.078 0.000 0.806 310 A CB -0.091 18.872 19.000 -0.061 0.000 0.847 310 A HN 0.212 nan 8.150 nan 0.000 0.482 311 L N 1.706 122.856 121.223 -0.122 0.000 2.483 311 L HA 0.160 4.499 4.340 -0.000 0.000 0.276 311 L C 0.924 177.747 176.870 -0.078 0.000 1.213 311 L CA -0.112 54.661 54.840 -0.112 0.000 0.843 311 L CB 0.390 42.331 42.059 -0.197 0.000 1.107 311 L HN 0.369 nan 8.230 nan 0.000 0.487 312 T N 0.395 114.923 114.554 -0.044 0.000 2.922 312 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 312 T C -0.325 174.364 174.700 -0.018 0.000 1.005 312 T CA -0.672 61.412 62.100 -0.026 0.000 1.061 312 T CB 1.507 70.370 68.868 -0.008 0.000 1.007 312 T HN 0.336 nan 8.240 nan 0.000 0.502 313 I N 1.145 121.707 120.570 -0.013 0.000 2.533 313 I HA 0.710 4.880 4.170 -0.000 0.000 0.290 313 I C 0.634 176.756 176.117 0.008 0.000 1.056 313 I CA -0.409 60.890 61.300 -0.002 0.000 1.057 313 I CB 1.914 39.906 38.000 -0.014 0.000 1.240 313 I HN 1.130 nan 8.210 nan 0.000 0.423 314 G N 4.457 113.270 108.800 0.022 0.000 2.404 314 G HA2 0.098 4.057 3.960 -0.000 0.000 0.253 314 G HA3 0.098 4.057 3.960 -0.000 0.000 0.253 314 G C -1.721 173.202 174.900 0.037 0.000 1.253 314 G CA -0.907 44.208 45.100 0.024 0.000 0.917 314 G HN 0.552 nan 8.290 nan 0.000 0.480 315 N N 1.963 120.685 118.700 0.035 0.000 2.515 315 N HA 0.437 5.177 4.740 -0.000 0.000 0.279 315 N C -1.500 174.043 175.510 0.055 0.000 1.164 315 N CA -1.353 51.724 53.050 0.044 0.000 0.982 315 N CB 2.164 40.672 38.487 0.034 0.000 1.170 315 N HN 0.221 nan 8.380 nan 0.000 0.474 316 P HA -0.262 nan 4.420 nan 0.000 0.216 316 P C 0.906 178.259 177.300 0.088 0.000 1.150 316 P CA 1.492 64.642 63.100 0.083 0.000 0.843 316 P CB 0.108 31.863 31.700 0.092 0.000 0.787 317 E N 0.137 120.375 120.200 0.063 0.000 2.338 317 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 317 E C 0.554 177.174 176.600 0.033 0.000 1.007 317 E CA 1.058 57.480 56.400 0.037 0.000 0.849 317 E CB -0.818 28.877 29.700 -0.007 0.000 0.774 317 E HN 0.267 nan 8.360 nan 0.000 0.506 318 D N 1.398 121.821 120.400 0.039 0.000 2.340 318 D HA 0.015 4.654 4.640 -0.000 0.000 0.217 318 D C -0.271 176.056 176.300 0.045 0.000 1.081 318 D CA 0.077 54.097 54.000 0.032 0.000 0.842 318 D CB 0.059 40.872 40.800 0.022 0.000 0.934 318 D HN 0.077 nan 8.370 nan 0.000 0.511 319 D N 0.479 120.918 120.400 0.065 0.000 2.772 319 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 319 D C 0.237 176.564 176.300 0.045 0.000 1.143 319 D CA 0.706 54.744 54.000 0.063 0.000 0.700 319 D CB -1.280 39.559 40.800 0.065 0.000 1.076 319 D HN 0.297 nan 8.370 nan 0.000 0.430 320 A N 0.206 123.053 122.820 0.046 0.000 2.425 320 A HA 0.120 4.440 4.320 -0.000 0.000 0.242 320 A C 1.386 178.998 177.584 0.047 0.000 1.077 320 A CA 0.122 52.181 52.037 0.038 0.000 0.781 320 A CB 0.576 19.598 19.000 0.036 0.000 1.020 320 A HN 0.009 nan 8.150 nan 0.000 0.494 321 D N 0.070 120.492 120.400 0.037 0.000 2.097 321 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 321 D C 0.484 176.831 176.300 0.078 0.000 0.984 321 D CA 1.391 55.421 54.000 0.050 0.000 0.826 321 D CB -0.030 40.784 40.800 0.023 0.000 0.973 321 D HN 0.389 nan 8.370 nan 0.000 0.460 322 I N 2.038 122.642 120.570 0.056 0.000 2.330 322 I HA 0.151 4.320 4.170 -0.000 0.000 0.289 322 I C 0.600 176.758 176.117 0.068 0.000 1.001 322 I CA -0.150 61.192 61.300 0.069 0.000 1.193 322 I CB 0.837 38.860 38.000 0.040 0.000 1.345 322 I HN -0.134 nan 8.210 nan 0.000 0.461 323 T N 4.329 118.939 114.554 0.094 0.000 2.927 323 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 323 T C -2.816 171.931 174.700 0.079 0.000 1.040 323 T CA -2.364 59.792 62.100 0.094 0.000 1.010 323 T CB 1.631 70.581 68.868 0.135 0.000 1.177 323 T HN 0.162 nan 8.240 nan 0.000 0.546 324 P HA 0.229 nan 4.420 nan 0.000 0.268 324 P C -0.138 177.193 177.300 0.051 0.000 1.204 324 P CA -0.390 62.743 63.100 0.054 0.000 0.768 324 P CB 0.234 31.964 31.700 0.049 0.000 0.842 325 L N 3.254 124.495 121.223 0.029 0.000 2.482 325 L HA 0.004 4.343 4.340 -0.000 0.000 0.273 325 L C 2.117 178.981 176.870 -0.011 0.000 1.228 325 L CA -0.209 54.636 54.840 0.009 0.000 0.827 325 L CB -0.046 42.027 42.059 0.024 0.000 1.099 325 L HN 0.375 nan 8.230 nan 0.000 0.494 326 I N 0.652 121.180 120.570 -0.071 0.000 2.300 326 I HA -0.249 3.921 4.170 -0.000 0.000 0.252 326 I C 0.526 176.552 176.117 -0.152 0.000 1.119 326 I CA 1.738 62.924 61.300 -0.190 0.000 1.384 326 I CB -0.237 37.313 38.000 -0.751 0.000 1.062 326 I HN 0.919 nan 8.210 nan 0.000 0.426 327 D N -4.604 115.729 120.400 -0.112 0.000 2.671 327 D HA 0.129 4.769 4.640 -0.000 0.000 0.273 327 D C 0.536 176.821 176.300 -0.026 0.000 1.264 327 D CA -0.033 53.927 54.000 -0.066 0.000 0.788 327 D CB 0.275 41.021 40.800 -0.090 0.000 1.324 327 D HN -0.213 nan 8.370 nan 0.000 0.424 328 T N -0.044 114.502 114.554 -0.014 0.000 2.720 328 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 328 T C 1.450 176.163 174.700 0.021 0.000 1.037 328 T CA 1.763 63.865 62.100 0.004 0.000 1.144 328 T CB -0.264 68.603 68.868 -0.001 0.000 0.864 328 T HN 0.410 nan 8.240 nan 0.000 0.444 329 K N 0.932 121.340 120.400 0.012 0.000 2.097 329 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 329 K C 2.762 179.405 176.600 0.071 0.000 1.049 329 K CA 1.394 57.700 56.287 0.032 0.000 0.933 329 K CB -0.123 32.379 32.500 0.004 0.000 0.717 329 K HN 0.195 nan 8.250 nan 0.000 0.442 330 S N 0.859 116.589 115.700 0.050 0.000 2.355 330 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 330 S C 2.174 176.868 174.600 0.156 0.000 1.031 330 S CA 1.210 59.475 58.200 0.108 0.000 0.993 330 S CB -0.269 62.965 63.200 0.056 0.000 0.859 330 S HN 0.437 nan 8.310 nan 0.000 0.453 331 A N 2.089 124.965 122.820 0.093 0.000 1.933 331 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 331 A C 1.771 179.408 177.584 0.088 0.000 1.175 331 A CA 1.751 53.838 52.037 0.083 0.000 0.628 331 A CB -0.673 18.358 19.000 0.051 0.000 0.814 331 A HN 0.354 nan 8.150 nan 0.000 0.444 332 D N -1.685 118.770 120.400 0.091 0.000 2.117 332 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 332 D C 1.681 178.046 176.300 0.108 0.000 0.982 332 D CA 1.537 55.587 54.000 0.084 0.000 0.828 332 D CB -0.526 40.320 40.800 0.077 0.000 0.967 332 D HN 0.659 nan 8.370 nan 0.000 0.464 333 Y N 1.348 121.670 120.300 0.037 0.000 2.181 333 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 333 Y C 2.150 178.083 175.900 0.056 0.000 1.146 333 Y CA 1.240 59.367 58.100 0.045 0.000 1.164 333 Y CB -0.134 38.355 38.460 0.049 0.000 0.982 333 Y HN -0.203 nan 8.280 nan 0.000 0.515 334 V N 0.719 120.637 119.914 0.007 0.000 2.343 334 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 334 V C 2.273 178.326 176.094 -0.068 0.000 1.051 334 V CA 2.234 64.499 62.300 -0.058 0.000 1.036 334 V CB -0.621 31.250 31.823 0.080 0.000 0.654 334 V HN 0.433 nan 8.190 nan 0.000 0.451 335 E N 0.210 120.403 120.200 -0.012 0.000 2.085 335 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 335 E C 2.302 178.884 176.600 -0.029 0.000 0.994 335 E CA 1.385 57.788 56.400 0.004 0.000 0.801 335 E CB -0.422 29.292 29.700 0.023 0.000 0.743 335 E HN 0.653 nan 8.360 nan 0.000 0.453 336 G N 0.889 109.646 108.800 -0.072 0.000 2.432 336 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.219 336 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.219 336 G C 1.571 176.393 174.900 -0.130 0.000 1.135 336 G CA 0.352 45.401 45.100 -0.086 0.000 0.767 336 G HN 0.121 nan 8.290 nan 0.000 0.550 337 L N -0.182 120.916 121.223 -0.209 0.000 2.056 337 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 337 L C 2.811 179.595 176.870 -0.143 0.000 1.078 337 L CA 0.568 55.287 54.840 -0.201 0.000 0.749 337 L CB -0.305 41.605 42.059 -0.247 0.000 0.901 337 L HN 0.169 nan 8.230 nan 0.000 0.433 338 I N 0.050 120.589 120.570 -0.052 0.000 2.208 338 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 338 I C 2.254 178.382 176.117 0.018 0.000 1.097 338 I CA 1.151 62.493 61.300 0.071 0.000 1.363 338 I CB -0.349 37.761 38.000 0.184 0.000 1.051 338 I HN 0.343 nan 8.210 nan 0.000 0.413 339 N N 0.617 119.317 118.700 -0.001 0.000 2.106 339 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 339 N C 1.551 177.035 175.510 -0.043 0.000 1.029 339 N CA 1.801 54.851 53.050 0.000 0.000 0.848 339 N CB -0.589 37.897 38.487 -0.001 0.000 1.007 339 N HN 0.411 nan 8.380 nan 0.000 0.423 340 D N 0.358 120.712 120.400 -0.075 0.000 2.123 340 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 340 D C 1.762 177.982 176.300 -0.133 0.000 0.992 340 D CA 1.608 55.559 54.000 -0.083 0.000 0.833 340 D CB -0.064 40.687 40.800 -0.081 0.000 0.954 340 D HN 0.250 nan 8.370 nan 0.000 0.455 341 A N 0.273 122.941 122.820 -0.253 0.000 1.845 341 A HA -0.254 4.065 4.320 -0.000 0.000 0.215 341 A C 2.185 179.596 177.584 -0.289 0.000 1.195 341 A CA 1.785 53.566 52.037 -0.426 0.000 0.616 341 A CB -1.216 17.188 19.000 -0.993 0.000 0.832 341 A HN 0.432 nan 8.150 nan 0.000 0.443 342 N N -0.391 118.206 118.700 -0.173 0.000 2.007 342 N HA -0.216 4.524 4.740 -0.000 0.000 0.197 342 N C 1.101 176.629 175.510 0.029 0.000 1.050 342 N CA 1.737 54.833 53.050 0.076 0.000 0.856 342 N CB -0.264 38.334 38.487 0.186 0.000 1.050 342 N HN 0.385 nan 8.380 nan 0.000 0.423 343 D N 0.448 120.852 120.400 0.006 0.000 2.265 343 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 343 D C 1.213 177.511 176.300 -0.004 0.000 0.977 343 D CA 1.103 55.106 54.000 0.006 0.000 0.871 343 D CB -0.113 40.687 40.800 -0.000 0.000 0.925 343 D HN 0.337 nan 8.370 nan 0.000 0.485 344 K N -0.944 119.440 120.400 -0.026 0.000 2.444 344 K HA 0.182 4.501 4.320 -0.000 0.000 0.193 344 K C 1.078 177.670 176.600 -0.014 0.000 1.024 344 K CA 0.448 56.721 56.287 -0.025 0.000 1.077 344 K CB 0.774 33.248 32.500 -0.043 0.000 0.833 344 K HN 0.178 nan 8.250 nan 0.000 0.517 345 G N 0.385 109.185 108.800 0.000 0.000 2.192 345 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.193 345 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.193 345 G C 0.232 175.157 174.900 0.041 0.000 0.999 345 G CA -0.156 44.958 45.100 0.022 0.000 0.659 345 G HN 0.406 nan 8.290 nan 0.000 0.503 346 A N 0.190 123.025 122.820 0.024 0.000 2.492 346 A HA 0.567 4.886 4.320 -0.000 0.000 0.236 346 A C 0.724 178.453 177.584 0.241 0.000 1.078 346 A CA 1.485 53.577 52.037 0.091 0.000 0.773 346 A CB 0.190 19.146 19.000 -0.074 0.000 1.023 346 A HN 0.868 nan 8.150 nan 0.000 0.504 347 T N 1.911 116.621 114.554 0.260 0.000 2.781 347 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 347 T C 0.202 174.973 174.700 0.119 0.000 1.001 347 T CA 0.393 62.594 62.100 0.170 0.000 0.950 347 T CB 0.740 69.659 68.868 0.084 0.000 0.955 347 T HN 0.977 nan 8.240 nan 0.000 0.471 348 A N 4.012 126.817 122.820 -0.025 0.000 2.395 348 A HA 0.407 4.727 4.320 -0.000 0.000 0.286 348 A C 1.032 178.471 177.584 -0.241 0.000 1.193 348 A CA -0.367 51.398 52.037 -0.454 0.000 0.852 348 A CB -0.233 18.478 19.000 -0.482 0.000 1.118 348 A HN 0.987 nan 8.150 nan 0.000 0.524 349 L N 2.239 123.326 121.223 -0.227 0.000 2.592 349 L HA 0.126 4.466 4.340 -0.000 0.000 0.227 349 L C 0.271 177.058 176.870 -0.138 0.000 1.127 349 L CA 0.442 55.205 54.840 -0.129 0.000 0.884 349 L CB -0.011 41.999 42.059 -0.081 0.000 1.065 349 L HN 0.668 nan 8.230 nan 0.000 0.457 350 T N -0.812 113.626 114.554 -0.194 0.000 2.909 350 T HA 0.138 4.487 4.350 -0.000 0.000 0.299 350 T C -0.593 174.009 174.700 -0.164 0.000 1.073 350 T CA -0.624 61.380 62.100 -0.160 0.000 0.999 350 T CB 2.653 71.426 68.868 -0.158 0.000 1.098 350 T HN 0.078 nan 8.240 nan 0.000 0.477 351 E N 2.500 122.633 120.200 -0.113 0.000 2.415 351 E HA 0.114 4.464 4.350 -0.000 0.000 0.263 351 E C -0.707 175.845 176.600 -0.080 0.000 0.995 351 E CA -0.149 56.199 56.400 -0.087 0.000 0.915 351 E CB 0.377 30.041 29.700 -0.061 0.000 0.951 351 E HN 0.485 nan 8.360 nan 0.000 0.449 352 I N 5.273 125.805 120.570 -0.063 0.000 2.322 352 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 352 I C 0.354 176.464 176.117 -0.012 0.000 1.060 352 I CA 0.074 61.355 61.300 -0.030 0.000 1.309 352 I CB 0.339 38.340 38.000 0.001 0.000 1.415 352 I HN 0.448 nan 8.210 nan 0.000 0.492 353 K N 7.536 127.931 120.400 -0.007 0.000 2.525 353 K HA 0.569 4.889 4.320 -0.000 0.000 0.254 353 K C -1.335 175.269 176.600 0.007 0.000 0.934 353 K CA -0.862 55.423 56.287 -0.002 0.000 0.802 353 K CB 2.453 34.946 32.500 -0.012 0.000 1.295 353 K HN 0.593 nan 8.250 nan 0.000 0.433 354 R N 2.808 123.314 120.500 0.011 0.000 2.574 354 R HA 0.296 4.636 4.340 -0.000 0.000 0.288 354 R C -1.638 174.669 176.300 0.012 0.000 1.004 354 R CA -0.516 55.594 56.100 0.016 0.000 0.895 354 R CB 1.982 32.295 30.300 0.022 0.000 1.191 354 R HN 0.725 nan 8.270 nan 0.000 0.444 355 E N 3.007 123.214 120.200 0.013 0.000 2.244 355 E HA 0.400 4.749 4.350 -0.000 0.000 0.260 355 E C 0.021 176.628 176.600 0.012 0.000 0.884 355 E CA 0.190 56.596 56.400 0.010 0.000 0.777 355 E CB 1.593 31.297 29.700 0.008 0.000 1.197 355 E HN 0.910 nan 8.360 nan 0.000 0.416 356 G N 4.481 113.287 108.800 0.010 0.000 2.596 356 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.304 356 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.304 356 G C 0.453 175.362 174.900 0.014 0.000 1.189 356 G CA 0.435 45.541 45.100 0.010 0.000 0.986 356 G HN 0.604 nan 8.290 nan 0.000 0.548 357 N N 0.327 119.038 118.700 0.017 0.000 2.234 357 N HA 0.306 5.046 4.740 -0.000 0.000 0.227 357 N C 0.013 175.540 175.510 0.028 0.000 1.151 357 N CA 0.006 53.069 53.050 0.022 0.000 0.865 357 N CB 0.603 39.101 38.487 0.017 0.000 1.066 357 N HN 0.513 nan 8.380 nan 0.000 0.515 358 L N 1.498 122.736 121.223 0.026 0.000 2.260 358 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 358 L C -0.631 176.256 176.870 0.028 0.000 1.057 358 L CA -0.166 54.691 54.840 0.029 0.000 0.811 358 L CB 0.358 42.432 42.059 0.026 0.000 1.184 358 L HN -0.038 nan 8.230 nan 0.000 0.429 359 I N 5.190 125.781 120.570 0.035 0.000 2.362 359 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 359 I C -0.051 176.087 176.117 0.035 0.000 0.994 359 I CA -0.617 60.705 61.300 0.037 0.000 1.158 359 I CB 1.248 39.279 38.000 0.052 0.000 1.315 359 I HN 0.599 nan 8.210 nan 0.000 0.451 360 C N 7.713 127.023 119.300 0.017 0.000 2.703 360 C HA 0.144 4.604 4.460 -0.000 0.000 0.411 360 C C -1.746 173.248 174.990 0.007 0.000 1.290 360 C CA -0.607 58.409 59.018 -0.004 0.000 2.054 360 C CB -0.579 27.146 27.740 -0.025 0.000 2.732 360 C HN 0.494 nan 8.230 nan 0.000 0.650 361 P HA 0.319 nan 4.420 nan 0.000 0.271 361 P C -0.822 176.462 177.300 -0.026 0.000 1.216 361 P CA 0.316 63.411 63.100 -0.009 0.000 0.771 361 P CB 0.614 32.115 31.700 -0.332 0.000 0.864 362 I N 3.735 124.366 120.570 0.101 0.000 2.533 362 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 362 I C -1.426 174.716 176.117 0.041 0.000 1.056 362 I CA -1.387 59.898 61.300 -0.025 0.000 1.057 362 I CB 1.847 39.778 38.000 -0.116 0.000 1.240 362 I HN 0.103 nan 8.210 nan 0.000 0.423 363 L N 8.053 129.232 121.223 -0.073 0.000 2.282 363 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 363 L C -1.818 174.964 176.870 -0.147 0.000 1.033 363 L CA 0.212 55.055 54.840 0.005 0.000 0.807 363 L CB 1.014 43.087 42.059 0.023 0.000 1.209 363 L HN 0.513 nan 8.230 nan 0.000 0.423 364 F N 3.794 123.765 119.950 0.034 0.000 2.449 364 F HA 0.376 4.903 4.527 -0.000 0.000 0.342 364 F C 0.109 175.908 175.800 -0.002 0.000 1.127 364 F CA -0.528 57.477 58.000 0.009 0.000 0.975 364 F CB 1.540 40.538 39.000 -0.003 0.000 1.146 364 F HN 0.535 nan 8.300 nan 0.000 0.444 365 D N 2.878 123.396 120.400 0.197 0.000 2.385 365 D HA 0.331 4.971 4.640 -0.000 0.000 0.254 365 D C -0.363 176.001 176.300 0.108 0.000 1.053 365 D CA -0.290 53.775 54.000 0.109 0.000 0.992 365 D CB 0.940 41.775 40.800 0.059 0.000 1.145 365 D HN 0.384 nan 8.370 nan 0.000 0.523 366 K N -0.268 120.166 120.400 0.056 0.000 3.071 366 K HA -0.097 4.222 4.320 -0.000 0.000 0.265 366 K C -0.558 176.053 176.600 0.017 0.000 1.060 366 K CA 0.183 56.492 56.287 0.036 0.000 0.767 366 K CB -2.633 29.894 32.500 0.044 0.000 1.241 366 K HN 0.205 nan 8.250 nan 0.000 0.486 367 V N 1.404 121.317 119.914 -0.003 0.000 2.732 367 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 367 V C 1.252 177.307 176.094 -0.065 0.000 1.060 367 V CA 0.310 62.574 62.300 -0.060 0.000 1.038 367 V CB 1.668 33.435 31.823 -0.093 0.000 1.003 367 V HN 0.546 nan 8.190 nan 0.000 0.481 368 T N -0.726 113.786 114.554 -0.070 0.000 2.930 368 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 368 T C 0.877 175.552 174.700 -0.041 0.000 1.052 368 T CA 0.128 62.205 62.100 -0.039 0.000 1.017 368 T CB 1.548 70.415 68.868 -0.001 0.000 1.137 368 T HN 0.761 nan 8.240 nan 0.000 0.511 369 T N -2.311 112.264 114.554 0.035 0.000 3.155 369 T HA 0.006 4.356 4.350 -0.000 0.000 0.264 369 T C 0.922 175.833 174.700 0.351 0.000 1.160 369 T CA 1.016 63.241 62.100 0.208 0.000 1.075 369 T CB -0.549 68.550 68.868 0.386 0.000 0.921 369 T HN 0.692 nan 8.240 nan 0.000 0.533 370 D N 0.111 120.608 120.400 0.162 0.000 2.354 370 D HA 0.190 4.830 4.640 -0.000 0.000 0.209 370 D C 0.443 176.808 176.300 0.107 0.000 1.015 370 D CA 0.113 54.194 54.000 0.134 0.000 0.867 370 D CB -0.069 40.772 40.800 0.069 0.000 0.933 370 D HN 0.424 nan 8.370 nan 0.000 0.520 371 M N -0.062 119.574 119.600 0.061 0.000 2.277 371 M HA 0.358 4.838 4.480 -0.000 0.000 0.350 371 M C 1.350 177.683 176.300 0.055 0.000 1.180 371 M CA -0.473 54.828 55.300 0.002 0.000 1.103 371 M CB 1.758 34.296 32.600 -0.102 0.000 1.577 371 M HN -0.257 nan 8.290 nan 0.000 0.459 372 R N 0.682 121.209 120.500 0.044 0.000 2.091 372 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 372 R C 1.800 178.129 176.300 0.048 0.000 1.136 372 R CA 1.163 57.321 56.100 0.097 0.000 0.959 372 R CB -0.495 29.828 30.300 0.038 0.000 0.856 372 R HN 0.530 nan 8.270 nan 0.000 0.437 373 L N 0.792 121.972 121.223 -0.071 0.000 2.349 373 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 373 L C 2.018 178.799 176.870 -0.147 0.000 1.130 373 L CA 1.583 56.356 54.840 -0.110 0.000 0.791 373 L CB -0.347 41.592 42.059 -0.200 0.000 0.918 373 L HN 0.150 nan 8.230 nan 0.000 0.444 374 A N -2.065 120.602 122.820 -0.255 0.000 2.067 374 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 374 A C 1.658 178.813 177.584 -0.715 0.000 1.156 374 A CA 1.354 53.052 52.037 -0.564 0.000 0.683 374 A CB -0.627 17.883 19.000 -0.816 0.000 0.808 374 A HN 0.654 nan 8.150 nan 0.000 0.455 375 W N -0.431 120.904 121.300 0.058 0.000 3.298 375 W HA 0.266 4.926 4.660 -0.000 0.000 0.239 375 W C 0.367 176.998 176.519 0.187 0.000 1.082 375 W CA -0.374 57.035 57.345 0.107 0.000 1.711 375 W CB 0.137 29.641 29.460 0.073 0.000 0.944 375 W HN 0.033 nan 8.180 nan 0.000 0.712 376 E N 2.316 122.739 120.200 0.372 0.000 2.360 376 E HA 0.018 4.368 4.350 -0.000 0.000 0.269 376 E C -0.216 176.561 176.600 0.296 0.000 1.022 376 E CA -0.073 56.544 56.400 0.361 0.000 0.887 376 E CB 0.807 30.698 29.700 0.318 0.000 0.990 376 E HN 0.026 nan 8.360 nan 0.000 0.426 377 E N 4.824 125.210 120.200 0.309 0.000 2.220 377 E HA 0.016 4.366 4.350 -0.000 0.000 0.272 377 E C -1.806 174.992 176.600 0.330 0.000 1.099 377 E CA -1.654 54.859 56.400 0.188 0.000 0.907 377 E CB 0.665 30.371 29.700 0.009 0.000 1.022 377 E HN 0.243 nan 8.360 nan 0.000 0.428 378 P HA 0.015 nan 4.420 nan 0.000 0.216 378 P C -0.224 177.353 177.300 0.461 0.000 1.156 378 P CA 0.158 63.469 63.100 0.351 0.000 0.855 378 P CB 0.139 31.930 31.700 0.151 0.000 0.786 379 F N -0.652 119.362 119.950 0.107 0.000 2.975 379 F HA -0.035 4.492 4.527 -0.000 0.000 0.319 379 F C 0.526 176.368 175.800 0.070 0.000 0.976 379 F CA 0.955 59.001 58.000 0.078 0.000 1.072 379 F CB -1.465 37.604 39.000 0.115 0.000 1.165 379 F HN 0.146 nan 8.300 nan 0.000 0.758 380 G N -0.063 108.774 108.800 0.061 0.000 2.660 380 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 380 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 380 G C -3.089 171.822 174.900 0.019 0.000 1.432 380 G CA -0.890 44.237 45.100 0.045 0.000 0.807 380 G HN -0.155 nan 8.290 nan 0.000 0.485 381 P HA 0.276 nan 4.420 nan 0.000 0.225 381 P C -0.491 176.955 177.300 0.244 0.000 1.768 381 P CA -0.092 63.124 63.100 0.194 0.000 0.943 381 P CB 0.118 31.986 31.700 0.279 0.000 1.936 382 V N 2.385 122.356 119.914 0.096 0.000 2.483 382 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 382 V C -0.210 175.904 176.094 0.033 0.000 1.027 382 V CA -0.898 61.487 62.300 0.141 0.000 0.855 382 V CB 2.244 34.164 31.823 0.162 0.000 0.995 382 V HN 0.082 nan 8.190 nan 0.000 0.424 383 L N 8.442 129.711 121.223 0.076 0.000 2.319 383 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 383 L C -2.600 174.329 176.870 0.098 0.000 1.005 383 L CA -1.679 53.155 54.840 -0.009 0.000 0.828 383 L CB 2.260 44.247 42.059 -0.120 0.000 1.227 383 L HN 0.421 nan 8.230 nan 0.000 0.415 384 P HA 0.332 nan 4.420 nan 0.000 0.288 384 P C -1.201 176.107 177.300 0.012 0.000 1.267 384 P CA -0.368 62.763 63.100 0.050 0.000 0.815 384 P CB 1.674 33.346 31.700 -0.045 0.000 0.989 385 I N 4.667 125.257 120.570 0.033 0.000 2.362 385 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 385 I C 0.431 176.541 176.117 -0.012 0.000 0.994 385 I CA -0.756 60.549 61.300 0.009 0.000 1.158 385 I CB 1.163 39.179 38.000 0.026 0.000 1.315 385 I HN 0.272 nan 8.210 nan 0.000 0.451 386 I N 6.499 127.048 120.570 -0.035 0.000 2.382 386 I HA 0.347 4.516 4.170 -0.000 0.000 0.285 386 I C 0.164 176.267 176.117 -0.024 0.000 1.007 386 I CA -0.680 60.593 61.300 -0.046 0.000 1.142 386 I CB 1.085 39.028 38.000 -0.094 0.000 1.289 386 I HN 0.395 nan 8.210 nan 0.000 0.453 387 R N 5.444 125.937 120.500 -0.010 0.000 2.298 387 R HA 0.483 4.823 4.340 -0.000 0.000 0.310 387 R C -0.280 176.022 176.300 0.003 0.000 1.068 387 R CA -0.465 55.635 56.100 -0.000 0.000 0.957 387 R CB 1.195 31.498 30.300 0.005 0.000 1.003 387 R HN 0.516 nan 8.270 nan 0.000 0.454 388 V N -0.867 119.052 119.914 0.008 0.000 3.103 388 V HA 0.525 4.645 4.120 -0.000 0.000 0.318 388 V C 0.792 176.896 176.094 0.017 0.000 1.114 388 V CA -0.592 61.716 62.300 0.014 0.000 1.020 388 V CB 2.010 33.843 31.823 0.016 0.000 1.085 388 V HN 0.905 nan 8.190 nan 0.000 0.446 389 T N -1.822 112.744 114.554 0.019 0.000 3.044 389 T HA 0.438 4.787 4.350 -0.000 0.000 0.260 389 T C 0.481 175.193 174.700 0.020 0.000 1.019 389 T CA 0.467 62.578 62.100 0.019 0.000 0.921 389 T CB -0.558 68.321 68.868 0.018 0.000 1.053 389 T HN 1.731 nan 8.240 nan 0.000 0.533 390 S N -0.809 114.905 115.700 0.022 0.000 2.552 390 S HA 0.460 4.930 4.470 -0.000 0.000 0.272 390 S C 0.511 175.126 174.600 0.024 0.000 1.150 390 S CA -0.478 57.736 58.200 0.023 0.000 0.849 390 S CB 1.332 64.545 63.200 0.022 0.000 1.113 390 S HN -0.126 nan 8.310 nan 0.000 0.458 391 V N 1.736 121.665 119.914 0.025 0.000 2.469 391 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 391 V C 2.410 178.518 176.094 0.023 0.000 1.064 391 V CA 2.495 64.809 62.300 0.024 0.000 1.066 391 V CB -1.098 30.739 31.823 0.023 0.000 0.667 391 V HN 0.924 nan 8.190 nan 0.000 0.461 392 E N -0.128 120.086 120.200 0.024 0.000 2.106 392 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 392 E C 2.226 178.844 176.600 0.029 0.000 0.984 392 E CA 1.202 57.617 56.400 0.024 0.000 0.806 392 E CB -0.175 29.538 29.700 0.023 0.000 0.750 392 E HN 0.721 nan 8.360 nan 0.000 0.458 393 E N 0.223 120.441 120.200 0.030 0.000 2.107 393 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 393 E C 1.968 178.592 176.600 0.040 0.000 0.982 393 E CA 0.865 57.287 56.400 0.037 0.000 0.809 393 E CB -0.070 29.649 29.700 0.033 0.000 0.756 393 E HN 0.232 nan 8.360 nan 0.000 0.459 394 A N 1.295 124.135 122.820 0.032 0.000 1.883 394 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 394 A C 2.166 179.772 177.584 0.037 0.000 1.186 394 A CA 1.517 53.572 52.037 0.030 0.000 0.624 394 A CB -0.693 18.323 19.000 0.027 0.000 0.822 394 A HN 0.350 nan 8.150 nan 0.000 0.444 395 I N -0.740 119.850 120.570 0.034 0.000 2.226 395 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 395 I C 2.553 178.701 176.117 0.051 0.000 1.100 395 I CA 1.569 62.889 61.300 0.034 0.000 1.374 395 I CB -0.415 37.599 38.000 0.024 0.000 1.057 395 I HN 0.440 nan 8.210 nan 0.000 0.413 396 E N 0.964 121.197 120.200 0.055 0.000 2.038 396 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 396 E C 2.306 178.976 176.600 0.116 0.000 1.000 396 E CA 1.453 57.895 56.400 0.070 0.000 0.803 396 E CB -0.085 29.653 29.700 0.063 0.000 0.750 396 E HN 0.449 nan 8.360 nan 0.000 0.448 397 I N 0.475 121.121 120.570 0.127 0.000 2.286 397 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 397 I C 2.626 178.869 176.117 0.209 0.000 1.115 397 I CA 0.588 62.005 61.300 0.195 0.000 1.392 397 I CB -0.268 37.785 38.000 0.088 0.000 1.065 397 I HN 0.085 nan 8.210 nan 0.000 0.418 398 S N 1.231 117.005 115.700 0.123 0.000 2.344 398 S HA -0.180 4.290 4.470 -0.000 0.000 0.217 398 S C 1.791 176.483 174.600 0.153 0.000 1.033 398 S CA 1.737 60.005 58.200 0.115 0.000 1.017 398 S CB -0.247 62.993 63.200 0.066 0.000 0.941 398 S HN 0.402 nan 8.310 nan 0.000 0.430 399 N N 1.186 119.954 118.700 0.112 0.000 2.430 399 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 399 N C 1.429 177.001 175.510 0.103 0.000 1.032 399 N CA 0.704 53.808 53.050 0.090 0.000 0.893 399 N CB -0.368 38.151 38.487 0.053 0.000 0.957 399 N HN 0.375 nan 8.380 nan 0.000 0.442 400 K N 0.717 121.217 120.400 0.166 0.000 2.211 400 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 400 K C 0.605 177.245 176.600 0.066 0.000 1.050 400 K CA 0.221 56.575 56.287 0.111 0.000 0.945 400 K CB -0.190 32.436 32.500 0.211 0.000 0.732 400 K HN -0.019 nan 8.250 nan 0.000 0.451 401 S N 0.449 116.326 115.700 0.295 0.000 2.585 401 S HA 0.031 4.500 4.470 -0.000 0.000 0.273 401 S C 0.591 175.232 174.600 0.068 0.000 1.339 401 S CA -0.315 58.055 58.200 0.283 0.000 1.028 401 S CB 0.695 64.159 63.200 0.440 0.000 0.906 401 S HN 0.348 nan 8.310 nan 0.000 0.528 402 E N 1.633 121.787 120.200 -0.076 0.000 2.502 402 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 402 E C -0.732 175.772 176.600 -0.160 0.000 1.062 402 E CA 0.249 56.543 56.400 -0.177 0.000 0.867 402 E CB 0.213 29.731 29.700 -0.304 0.000 0.888 402 E HN 0.586 nan 8.360 nan 0.000 0.510 403 Y N -0.271 120.075 120.300 0.077 0.000 2.352 403 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 403 Y C 1.025 176.956 175.900 0.052 0.000 1.166 403 Y CA -0.724 57.417 58.100 0.068 0.000 1.182 403 Y CB 2.001 40.517 38.460 0.095 0.000 1.216 403 Y HN -0.152 nan 8.280 nan 0.000 0.474 404 G N 2.554 111.479 108.800 0.208 0.000 4.677 404 G HA2 0.220 4.180 3.960 -0.000 0.000 0.225 404 G HA3 0.220 4.180 3.960 -0.000 0.000 0.225 404 G C -0.135 174.789 174.900 0.041 0.000 0.876 404 G CA -0.181 44.978 45.100 0.099 0.000 0.652 404 G HN 0.541 nan 8.290 nan 0.000 0.481 405 L N -0.049 121.201 121.223 0.045 0.000 2.004 405 L HA 0.447 4.787 4.340 -0.000 0.000 0.205 405 L C 1.181 178.043 176.870 -0.014 0.000 1.089 405 L CA 1.838 56.668 54.840 -0.017 0.000 0.756 405 L CB -0.475 41.600 42.059 0.027 0.000 0.900 405 L HN 0.405 nan 8.230 nan 0.000 0.440 406 Q N -2.125 117.699 119.800 0.041 0.000 2.683 406 Q HA 0.723 5.063 4.340 -0.000 0.000 0.302 406 Q C -1.502 174.529 176.000 0.053 0.000 1.042 406 Q CA -0.665 55.176 55.803 0.063 0.000 0.773 406 Q CB 2.190 31.017 28.738 0.148 0.000 1.508 406 Q HN 0.298 nan 8.270 nan 0.000 0.459 407 A N 0.350 123.203 122.820 0.055 0.000 2.608 407 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 407 A C -1.477 176.110 177.584 0.005 0.000 1.066 407 A CA -0.535 51.516 52.037 0.024 0.000 0.676 407 A CB 1.956 20.953 19.000 -0.005 0.000 1.277 407 A HN 0.442 nan 8.150 nan 0.000 0.413 408 S N 0.166 115.851 115.700 -0.026 0.000 2.513 408 S HA 0.772 5.241 4.470 -0.000 0.000 0.299 408 S C -0.781 173.692 174.600 -0.212 0.000 1.087 408 S CA -0.351 57.752 58.200 -0.161 0.000 1.012 408 S CB 1.068 64.182 63.200 -0.144 0.000 1.044 408 S HN 0.533 nan 8.310 nan 0.000 0.485 409 I N 2.558 122.893 120.570 -0.392 0.000 2.447 409 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 409 I C -1.500 174.373 176.117 -0.407 0.000 1.023 409 I CA -0.456 60.688 61.300 -0.261 0.000 1.083 409 I CB 1.253 39.126 38.000 -0.211 0.000 1.245 409 I HN 0.492 nan 8.210 nan 0.000 0.434 410 F N 4.504 124.442 119.950 -0.020 0.000 2.361 410 F HA 0.613 5.139 4.527 -0.000 0.000 0.364 410 F C 0.532 176.338 175.800 0.011 0.000 1.120 410 F CA -0.285 57.716 58.000 0.001 0.000 1.102 410 F CB 1.661 40.668 39.000 0.011 0.000 1.183 410 F HN 0.395 nan 8.300 nan 0.000 0.476 411 T N 1.522 116.156 114.554 0.133 0.000 2.733 411 T HA 0.238 4.588 4.350 -0.000 0.000 0.312 411 T C -0.388 174.405 174.700 0.154 0.000 1.590 411 T CA -0.717 61.454 62.100 0.119 0.000 1.005 411 T CB 1.225 70.132 68.868 0.066 0.000 1.528 411 T HN 0.437 nan 8.240 nan 0.000 0.496 412 N N 1.238 120.039 118.700 0.168 0.000 2.187 412 N HA 0.157 4.897 4.740 -0.000 0.000 0.212 412 N C -0.846 174.818 175.510 0.258 0.000 1.152 412 N CA -0.072 53.111 53.050 0.222 0.000 0.872 412 N CB 0.604 39.179 38.487 0.146 0.000 1.025 412 N HN 0.544 nan 8.380 nan 0.000 0.514 413 D N 0.200 120.730 120.400 0.217 0.000 2.485 413 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 413 D C 0.643 177.097 176.300 0.257 0.000 1.112 413 D CA -0.571 53.551 54.000 0.204 0.000 0.911 413 D CB 0.118 40.990 40.800 0.120 0.000 1.019 413 D HN -0.150 nan 8.370 nan 0.000 0.516 414 F N 2.963 122.963 119.950 0.082 0.000 2.102 414 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 414 F C -0.590 175.329 175.800 0.198 0.000 1.105 414 F CA 0.526 58.613 58.000 0.145 0.000 1.239 414 F CB -1.358 37.729 39.000 0.145 0.000 0.991 414 F HN 0.399 nan 8.300 nan 0.000 0.474 415 P HA -0.189 nan 4.420 nan 0.000 0.216 415 P C 1.635 179.030 177.300 0.159 0.000 1.150 415 P CA 1.640 64.847 63.100 0.179 0.000 0.837 415 P CB -0.178 31.583 31.700 0.102 0.000 0.786 416 R N 0.077 120.653 120.500 0.126 0.000 2.073 416 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 416 R C 2.064 178.396 176.300 0.054 0.000 1.120 416 R CA 1.508 57.656 56.100 0.080 0.000 0.967 416 R CB -0.904 29.436 30.300 0.066 0.000 0.862 416 R HN 0.034 nan 8.270 nan 0.000 0.436 417 A N 0.398 123.233 122.820 0.025 0.000 1.940 417 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 417 A C 1.942 179.453 177.584 -0.122 0.000 1.176 417 A CA 1.209 53.186 52.037 -0.101 0.000 0.631 417 A CB -0.708 18.134 19.000 -0.264 0.000 0.814 417 A HN 0.429 nan 8.150 nan 0.000 0.446 418 F N 0.126 120.009 119.950 -0.111 0.000 2.259 418 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 418 F C 2.518 178.285 175.800 -0.056 0.000 1.088 418 F CA 1.115 59.062 58.000 -0.088 0.000 1.358 418 F CB -0.366 38.606 39.000 -0.047 0.000 1.040 418 F HN 0.294 nan 8.300 nan 0.000 0.505 419 G N -0.031 108.851 108.800 0.136 0.000 2.408 419 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 419 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 419 G C 1.755 176.668 174.900 0.023 0.000 1.150 419 G CA 0.809 45.953 45.100 0.075 0.000 0.776 419 G HN 0.335 nan 8.290 nan 0.000 0.542 420 I N 1.357 121.924 120.570 -0.006 0.000 2.202 420 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 420 I C 3.290 179.372 176.117 -0.058 0.000 1.091 420 I CA 0.932 62.215 61.300 -0.029 0.000 1.368 420 I CB -0.212 37.762 38.000 -0.042 0.000 1.058 420 I HN 0.227 nan 8.210 nan 0.000 0.410 421 A N 0.424 123.175 122.820 -0.115 0.000 1.986 421 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 421 A C 2.161 179.686 177.584 -0.097 0.000 1.171 421 A CA 1.878 53.819 52.037 -0.160 0.000 0.640 421 A CB -0.651 18.158 19.000 -0.318 0.000 0.811 421 A HN 0.499 nan 8.150 nan 0.000 0.451 422 E N -0.571 119.600 120.200 -0.047 0.000 2.150 422 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 422 E C 2.116 178.706 176.600 -0.016 0.000 0.985 422 E CA 1.355 57.746 56.400 -0.015 0.000 0.814 422 E CB -0.147 29.566 29.700 0.021 0.000 0.752 422 E HN 0.814 nan 8.360 nan 0.000 0.466 423 Q N 0.124 119.915 119.800 -0.015 0.000 2.354 423 Q HA 0.104 4.444 4.340 -0.000 0.000 0.203 423 Q C 0.469 176.463 176.000 -0.011 0.000 0.933 423 Q CA 0.095 55.893 55.803 -0.008 0.000 0.901 423 Q CB 0.319 29.057 28.738 -0.000 0.000 1.007 423 Q HN 0.211 nan 8.270 nan 0.000 0.495 424 L N 2.567 123.776 121.223 -0.023 0.000 2.477 424 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 424 L C 0.063 176.922 176.870 -0.017 0.000 1.157 424 L CA 0.192 55.021 54.840 -0.018 0.000 0.889 424 L CB 0.430 42.468 42.059 -0.036 0.000 1.158 424 L HN 0.131 nan 8.230 nan 0.000 0.473 425 E N 3.695 123.895 120.200 0.000 0.000 1.972 425 E HA 0.176 4.526 4.350 -0.000 0.000 0.292 425 E C -0.344 176.256 176.600 -0.000 0.000 1.193 425 E CA -0.215 56.184 56.400 -0.001 0.000 1.228 425 E CB 0.228 29.934 29.700 0.009 0.000 1.167 425 E HN 0.450 nan 8.360 nan 0.000 0.479 426 V N -2.560 117.341 119.914 -0.022 0.000 3.156 426 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 426 V C 0.939 176.994 176.094 -0.065 0.000 1.234 426 V CA -0.489 61.793 62.300 -0.030 0.000 1.065 426 V CB 1.209 33.020 31.823 -0.021 0.000 1.088 426 V HN 0.262 nan 8.190 nan 0.000 0.451 427 G N -0.229 108.518 108.800 -0.088 0.000 2.447 427 G HA2 0.354 4.313 3.960 -0.000 0.000 0.211 427 G HA3 0.354 4.313 3.960 -0.000 0.000 0.211 427 G C 0.475 175.302 174.900 -0.123 0.000 1.184 427 G CA 0.990 46.012 45.100 -0.130 0.000 0.813 427 G HN 0.855 nan 8.290 nan 0.000 0.540 428 T N -0.176 114.322 114.554 -0.093 0.000 2.876 428 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 428 T C -1.246 173.384 174.700 -0.118 0.000 1.014 428 T CA -0.350 61.677 62.100 -0.122 0.000 0.986 428 T CB 2.830 71.652 68.868 -0.076 0.000 1.021 428 T HN -0.059 nan 8.240 nan 0.000 0.458 429 V N 3.282 123.057 119.914 -0.232 0.000 2.407 429 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 429 V C -0.899 174.995 176.094 -0.332 0.000 1.018 429 V CA -0.803 61.365 62.300 -0.220 0.000 0.842 429 V CB 1.097 32.762 31.823 -0.264 0.000 0.996 429 V HN 0.870 nan 8.190 nan 0.000 0.426 430 H N 4.554 123.502 119.070 -0.202 0.000 2.552 430 H HA 0.540 5.096 4.556 -0.000 0.000 0.311 430 H C -0.147 174.976 175.328 -0.340 0.000 1.071 430 H CA -0.270 55.649 56.048 -0.215 0.000 1.307 430 H CB 1.177 30.852 29.762 -0.145 0.000 1.416 430 H HN 0.521 nan 8.280 nan 0.000 0.464 431 I N 3.788 124.201 120.570 -0.262 0.000 2.301 431 I HA 0.045 4.215 4.170 -0.000 0.000 0.292 431 I C 0.018 175.968 176.117 -0.277 0.000 1.046 431 I CA -0.359 60.713 61.300 -0.380 0.000 1.282 431 I CB 0.456 38.118 38.000 -0.563 0.000 1.409 431 I HN 0.780 nan 8.210 nan 0.000 0.484 432 N N 4.305 122.719 118.700 -0.476 0.000 2.776 432 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 432 N C -0.924 174.538 175.510 -0.080 0.000 1.111 432 N CA 0.718 53.606 53.050 -0.270 0.000 0.711 432 N CB -1.048 37.480 38.487 0.067 0.000 1.065 432 N HN 0.672 nan 8.380 nan 0.000 0.556 433 N N 0.134 118.679 118.700 -0.258 0.000 2.591 433 N HA 0.202 4.942 4.740 -0.000 0.000 0.263 433 N C -0.334 175.157 175.510 -0.032 0.000 1.308 433 N CA -0.680 52.374 53.050 0.006 0.000 0.837 433 N CB 1.666 40.178 38.487 0.041 0.000 1.548 433 N HN 0.152 nan 8.380 nan 0.000 0.493 434 K N -0.795 119.639 120.400 0.057 0.000 2.138 434 K HA 0.322 4.641 4.320 -0.000 0.000 0.251 434 K C 0.293 176.734 176.600 -0.265 0.000 1.015 434 K CA -0.339 55.961 56.287 0.021 0.000 0.917 434 K CB 0.116 32.638 32.500 0.036 0.000 1.021 434 K HN 0.558 nan 8.250 nan 0.000 0.485 435 T N -0.949 113.472 114.554 -0.222 0.000 2.860 435 T HA 0.217 4.567 4.350 -0.000 0.000 0.299 435 T C -0.203 174.297 174.700 -0.332 0.000 1.045 435 T CA -0.467 61.419 62.100 -0.356 0.000 1.071 435 T CB 0.600 69.440 68.868 -0.045 0.000 0.985 435 T HN 0.811 nan 8.240 nan 0.000 0.537 436 Q N -0.327 119.314 119.800 -0.266 0.000 2.791 436 Q HA 0.292 4.631 4.340 -0.000 0.000 0.280 436 Q C 0.231 176.249 176.000 0.032 0.000 0.928 436 Q CA -1.179 54.551 55.803 -0.123 0.000 0.819 436 Q CB 0.906 29.538 28.738 -0.177 0.000 1.552 436 Q HN 0.637 nan 8.270 nan 0.000 0.410 437 R N 1.043 121.471 120.500 -0.119 0.000 2.236 437 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 437 R C 0.584 176.821 176.300 -0.105 0.000 1.036 437 R CA 0.977 56.925 56.100 -0.252 0.000 1.001 437 R CB -0.559 29.324 30.300 -0.694 0.000 0.896 437 R HN 0.835 nan 8.270 nan 0.000 0.464 438 G N 1.497 110.238 108.800 -0.097 0.000 2.937 438 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.313 438 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.313 438 G C -0.315 174.462 174.900 -0.206 0.000 0.257 438 G CA 1.233 46.269 45.100 -0.106 0.000 1.209 438 G HN 0.408 nan 8.290 nan 0.000 0.211 439 T N 1.974 116.328 114.554 -0.333 0.000 1.884 439 T HA -0.152 4.198 4.350 -0.000 0.000 0.603 439 T C 0.814 175.248 174.700 -0.444 0.000 0.914 439 T CA 0.592 62.365 62.100 -0.545 0.000 3.205 439 T CB -0.446 67.799 68.868 -1.038 0.000 1.886 439 T HN 0.779 nan 8.240 nan 0.000 0.439 440 D N 2.177 122.372 120.400 -0.340 0.000 2.392 440 D HA -0.078 4.562 4.640 -0.000 0.000 0.228 440 D C 1.887 178.082 176.300 -0.176 0.000 1.003 440 D CA 0.729 54.593 54.000 -0.226 0.000 0.917 440 D CB 0.033 40.695 40.800 -0.229 0.000 0.890 440 D HN 0.825 nan 8.370 nan 0.000 0.532 441 N N 0.092 118.633 118.700 -0.264 0.000 2.424 441 N HA -0.097 4.642 4.740 -0.000 0.000 0.178 441 N C 0.713 176.444 175.510 0.369 0.000 1.060 441 N CA -0.012 53.011 53.050 -0.045 0.000 0.901 441 N CB -0.127 38.287 38.487 -0.122 0.000 0.979 441 N HN 0.154 nan 8.380 nan 0.000 0.451 442 F N 2.625 122.625 119.950 0.084 0.000 2.418 442 F HA 0.285 4.812 4.527 -0.000 0.000 0.341 442 F C -1.583 174.279 175.800 0.103 0.000 1.120 442 F CA -2.391 55.673 58.000 0.107 0.000 1.232 442 F CB 0.702 39.728 39.000 0.043 0.000 1.175 442 F HN -0.172 nan 8.300 nan 0.000 0.569 443 P HA 0.012 nan 4.420 nan 0.000 0.271 443 P C -1.131 176.185 177.300 0.026 0.000 1.218 443 P CA 0.139 63.057 63.100 -0.305 0.000 0.780 443 P CB 0.773 32.072 31.700 -0.668 0.000 0.901 444 F N 5.024 124.906 119.950 -0.114 0.000 2.579 444 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 444 F C -1.153 174.624 175.800 -0.039 0.000 1.162 444 F CA -0.777 57.201 58.000 -0.036 0.000 0.946 444 F CB 0.870 39.874 39.000 0.007 0.000 1.211 444 F HN 0.262 nan 8.300 nan 0.000 0.447 445 L N 3.285 124.116 121.223 -0.654 0.000 2.600 445 L HA 1.106 5.446 4.340 -0.000 0.000 0.257 445 L C -1.082 175.492 176.870 -0.494 0.000 1.048 445 L CA -1.081 53.455 54.840 -0.506 0.000 0.869 445 L CB 1.910 43.820 42.059 -0.248 0.000 1.482 445 L HN 0.719 nan 8.230 nan 0.000 0.408 446 G N -0.343 108.273 108.800 -0.306 0.000 2.563 446 G HA2 0.806 4.766 3.960 -0.000 0.000 0.302 446 G HA3 0.806 4.766 3.960 -0.000 0.000 0.302 446 G C -1.298 173.549 174.900 -0.088 0.000 1.301 446 G CA -0.310 44.680 45.100 -0.184 0.000 0.965 446 G HN 1.010 nan 8.290 nan 0.000 0.480 447 A N 0.591 123.385 122.820 -0.044 0.000 2.261 447 A HA 0.894 5.213 4.320 -0.000 0.000 0.323 447 A C 0.863 178.451 177.584 0.007 0.000 1.107 447 A CA 0.168 52.192 52.037 -0.021 0.000 0.883 447 A CB 0.611 19.599 19.000 -0.019 0.000 1.251 447 A HN 1.038 nan 8.150 nan 0.000 0.502 448 K N -0.953 119.446 120.400 -0.002 0.000 1.779 448 K HA -0.218 4.102 4.320 -0.000 0.000 0.128 448 K C 0.316 176.916 176.600 0.001 0.000 1.288 448 K CA 2.325 58.608 56.287 -0.006 0.000 0.398 448 K CB -0.760 31.736 32.500 -0.006 0.000 0.609 448 K HN 0.689 nan 8.250 nan 0.000 0.874 449 K N 0.900 121.298 120.400 -0.004 0.000 2.520 449 K HA 0.182 4.501 4.320 -0.000 0.000 0.205 449 K C 0.471 177.140 176.600 0.115 0.000 1.035 449 K CA 0.246 56.539 56.287 0.010 0.000 1.188 449 K CB 0.492 32.943 32.500 -0.082 0.000 0.894 449 K HN 0.200 nan 8.250 nan 0.000 0.497 450 S N 0.445 116.223 115.700 0.129 0.000 2.556 450 S HA 0.174 4.643 4.470 -0.000 0.000 0.216 450 S C 0.544 175.194 174.600 0.083 0.000 0.970 450 S CA 0.145 58.443 58.200 0.163 0.000 0.912 450 S CB 0.674 63.954 63.200 0.133 0.000 0.790 450 S HN 0.646 nan 8.310 nan 0.000 0.504 451 G N 0.191 109.027 108.800 0.060 0.000 2.359 451 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 451 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 451 G C -2.028 172.887 174.900 0.025 0.000 1.300 451 G CA -0.193 44.937 45.100 0.049 0.000 0.888 451 G HN 0.450 nan 8.290 nan 0.000 0.541 452 A N -0.952 121.888 122.820 0.034 0.000 2.427 452 A HA 1.169 5.489 4.320 -0.000 0.000 0.298 452 A C 0.488 178.093 177.584 0.036 0.000 1.036 452 A CA 0.796 52.845 52.037 0.020 0.000 0.701 452 A CB 1.293 20.301 19.000 0.013 0.000 1.250 452 A HN 2.914 nan 8.150 nan 0.000 0.412 453 G N 0.222 109.039 108.800 0.028 0.000 2.699 453 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 453 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 453 G C -0.818 174.106 174.900 0.040 0.000 1.301 453 G CA -0.377 44.760 45.100 0.062 0.000 0.816 453 G HN 1.288 nan 8.290 nan 0.000 0.595 454 I N 1.700 122.311 120.570 0.069 0.000 2.406 454 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 454 I C 0.681 176.874 176.117 0.128 0.000 0.999 454 I CA -0.810 60.502 61.300 0.021 0.000 1.124 454 I CB 1.630 39.608 38.000 -0.037 0.000 1.289 454 I HN 0.591 nan 8.210 nan 0.000 0.441 455 Q N 3.427 123.311 119.800 0.139 0.000 2.665 455 Q HA 0.741 5.080 4.340 -0.000 0.000 0.176 455 Q C -0.011 176.180 176.000 0.317 0.000 1.025 455 Q CA -0.752 55.211 55.803 0.267 0.000 0.953 455 Q CB 1.813 30.747 28.738 0.327 0.000 2.143 455 Q HN 0.863 nan 8.270 nan 0.000 0.464 456 G N -0.941 108.057 108.800 0.330 0.000 2.697 456 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 456 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 456 G C 0.328 175.439 174.900 0.353 0.000 1.179 456 G CA -0.409 44.903 45.100 0.352 0.000 0.765 456 G HN 0.298 nan 8.290 nan 0.000 0.649 457 V N 2.430 122.477 119.914 0.222 0.000 2.218 457 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 457 V C 3.054 179.229 176.094 0.135 0.000 1.057 457 V CA 3.128 65.543 62.300 0.191 0.000 1.022 457 V CB -0.706 31.282 31.823 0.273 0.000 0.645 457 V HN 0.965 nan 8.190 nan 0.000 0.451 458 K N -1.064 119.353 120.400 0.028 0.000 2.113 458 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 458 K C 2.137 178.578 176.600 -0.265 0.000 1.047 458 K CA 2.251 58.416 56.287 -0.204 0.000 0.928 458 K CB -0.309 31.931 32.500 -0.433 0.000 0.716 458 K HN 0.640 nan 8.250 nan 0.000 0.446 459 Y N 0.313 120.674 120.300 0.102 0.000 2.263 459 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 459 Y C 2.613 178.569 175.900 0.094 0.000 1.130 459 Y CA 0.932 59.088 58.100 0.093 0.000 1.179 459 Y CB -0.340 38.179 38.460 0.099 0.000 0.998 459 Y HN 0.032 nan 8.280 nan 0.000 0.532 460 S N 0.551 116.390 115.700 0.232 0.000 2.356 460 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 460 S C 2.043 176.690 174.600 0.078 0.000 1.032 460 S CA 1.559 59.855 58.200 0.160 0.000 1.005 460 S CB -0.576 62.709 63.200 0.142 0.000 0.867 460 S HN 0.366 nan 8.310 nan 0.000 0.449 461 I N 1.509 122.112 120.570 0.056 0.000 2.127 461 I HA -0.223 3.946 4.170 -0.000 0.000 0.241 461 I C 2.593 178.721 176.117 0.019 0.000 1.075 461 I CA 1.417 62.731 61.300 0.023 0.000 1.334 461 I CB -0.461 37.549 38.000 0.017 0.000 1.040 461 I HN 0.297 nan 8.210 nan 0.000 0.405 462 E N 0.760 120.976 120.200 0.025 0.000 2.118 462 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 462 E C 2.256 178.900 176.600 0.072 0.000 0.992 462 E CA 1.403 57.826 56.400 0.039 0.000 0.804 462 E CB -0.180 29.543 29.700 0.038 0.000 0.741 462 E HN 0.534 nan 8.360 nan 0.000 0.458 463 A N 0.371 123.254 122.820 0.105 0.000 1.968 463 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 463 A C 1.819 179.467 177.584 0.106 0.000 1.169 463 A CA 0.957 53.094 52.037 0.167 0.000 0.638 463 A CB -0.090 19.056 19.000 0.242 0.000 0.812 463 A HN 0.149 nan 8.150 nan 0.000 0.446 464 M N 0.913 120.447 119.600 -0.110 0.000 2.637 464 M HA 0.116 4.596 4.480 -0.000 0.000 0.286 464 M C -0.091 176.118 176.300 -0.151 0.000 1.246 464 M CA 0.181 55.247 55.300 -0.390 0.000 0.978 464 M CB -0.031 32.227 32.600 -0.571 0.000 1.417 464 M HN 0.468 nan 8.290 nan 0.000 0.487 465 T N -4.039 110.501 114.554 -0.022 0.000 2.901 465 T HA 0.641 4.991 4.350 -0.000 0.000 0.293 465 T C -0.322 174.408 174.700 0.051 0.000 1.084 465 T CA -0.667 61.444 62.100 0.019 0.000 1.008 465 T CB 2.944 71.833 68.868 0.035 0.000 1.170 465 T HN -0.011 nan 8.240 nan 0.000 0.509 466 T N -0.688 113.896 114.554 0.050 0.000 2.676 466 T HA 0.749 5.099 4.350 -0.000 0.000 0.269 466 T C -1.395 173.332 174.700 0.044 0.000 0.952 466 T CA -0.575 61.557 62.100 0.053 0.000 1.040 466 T CB 1.655 70.556 68.868 0.054 0.000 1.352 466 T HN 0.678 nan 8.240 nan 0.000 0.554 467 V N 1.505 121.442 119.914 0.038 0.000 2.876 467 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 467 V C -1.324 174.787 176.094 0.029 0.000 1.085 467 V CA -0.738 61.582 62.300 0.032 0.000 0.945 467 V CB 2.173 34.012 31.823 0.026 0.000 1.017 467 V HN 0.831 nan 8.190 nan 0.000 0.428 468 K N 2.709 123.126 120.400 0.029 0.000 2.535 468 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 468 K C -0.816 175.801 176.600 0.029 0.000 0.953 468 K CA 0.056 56.360 56.287 0.028 0.000 0.863 468 K CB 1.632 34.151 32.500 0.030 0.000 1.111 468 K HN 0.616 nan 8.250 nan 0.000 0.431 469 S N 3.487 119.202 115.700 0.025 0.000 2.442 469 S HA 0.562 5.032 4.470 -0.000 0.000 0.297 469 S C -0.969 173.653 174.600 0.038 0.000 1.131 469 S CA -0.571 57.644 58.200 0.024 0.000 1.092 469 S CB 0.598 63.803 63.200 0.008 0.000 0.998 469 S HN 0.337 nan 8.310 nan 0.000 0.478 470 V N 6.363 126.313 119.914 0.061 0.000 2.378 470 V HA 0.459 4.579 4.120 -0.000 0.000 0.288 470 V C -0.487 175.685 176.094 0.130 0.000 1.016 470 V CA -0.658 61.703 62.300 0.102 0.000 0.840 470 V CB 1.511 33.413 31.823 0.131 0.000 0.994 470 V HN 0.748 nan 8.190 nan 0.000 0.431 471 V N 6.651 126.627 119.914 0.104 0.000 2.459 471 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 471 V C -0.384 175.797 176.094 0.144 0.000 1.029 471 V CA -0.496 61.828 62.300 0.041 0.000 0.874 471 V CB 1.212 33.027 31.823 -0.013 0.000 0.985 471 V HN 0.811 nan 8.190 nan 0.000 0.438 472 F N 1.163 121.113 119.950 -0.000 0.000 2.685 472 F HA 0.842 5.369 4.527 -0.000 0.000 0.315 472 F C -1.126 174.676 175.800 0.003 0.000 1.126 472 F CA -1.242 56.758 58.000 0.001 0.000 0.950 472 F CB 1.479 40.480 39.000 0.001 0.000 1.360 472 F HN 0.300 nan 8.300 nan 0.000 0.469 473 D N 1.634 122.149 120.400 0.192 0.000 2.185 473 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 473 D C -0.402 176.012 176.300 0.191 0.000 1.027 473 D CA -0.095 53.951 54.000 0.076 0.000 0.861 473 D CB 2.361 43.196 40.800 0.059 0.000 1.202 473 D HN 0.554 nan 8.370 nan 0.000 0.453 474 I N 2.337 122.964 120.570 0.096 0.000 2.365 474 I HA 0.186 4.355 4.170 -0.000 0.000 0.291 474 I C 0.821 176.985 176.117 0.079 0.000 1.004 474 I CA -0.629 60.749 61.300 0.130 0.000 1.311 474 I CB 0.698 38.749 38.000 0.086 0.000 1.401 474 I HN -0.041 nan 8.210 nan 0.000 0.491 475 K N 0.000 120.447 120.400 0.078 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.317 56.287 0.050 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