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 1euh_1_C 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 0.000 174.665 174.700 -0.058 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 3 K N 2.180 122.516 120.400 -0.107 0.000 3.257 3 K HA -0.164 4.156 4.320 -0.000 0.000 0.270 3 K C -0.419 176.087 176.600 -0.157 0.000 0.984 3 K CA 0.610 56.791 56.287 -0.176 0.000 0.739 3 K CB -1.204 31.252 32.500 -0.073 0.000 1.351 3 K HN 0.731 nan 8.250 nan 0.000 0.463 4 Q N 1.000 120.699 119.800 -0.168 0.000 2.390 4 Q HA 0.236 4.575 4.340 -0.000 0.000 0.249 4 Q C -0.222 175.701 176.000 -0.128 0.000 0.996 4 Q CA -0.457 55.306 55.803 -0.066 0.000 0.899 4 Q CB 0.534 29.250 28.738 -0.036 0.000 1.216 4 Q HN 0.133 nan 8.270 nan 0.000 0.465 5 Y N 1.447 121.745 120.300 -0.004 0.000 2.357 5 Y HA 0.124 4.674 4.550 -0.000 0.000 0.340 5 Y C 0.528 176.469 175.900 0.068 0.000 1.260 5 Y CA 0.285 58.394 58.100 0.015 0.000 1.425 5 Y CB 0.758 39.233 38.460 0.025 0.000 1.326 5 Y HN 0.291 nan 8.280 nan 0.000 0.580 6 K N 1.696 122.262 120.400 0.276 0.000 2.318 6 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 6 K C -0.939 175.969 176.600 0.514 0.000 0.942 6 K CA -1.170 55.322 56.287 0.342 0.000 0.808 6 K CB 1.333 34.058 32.500 0.374 0.000 1.189 6 K HN 0.554 nan 8.250 nan 0.000 0.428 7 N N 1.164 120.070 118.700 0.343 0.000 2.513 7 N HA 0.066 4.806 4.740 -0.000 0.000 0.274 7 N C -1.140 174.495 175.510 0.209 0.000 1.189 7 N CA -0.019 53.183 53.050 0.253 0.000 0.975 7 N CB 0.601 39.137 38.487 0.082 0.000 1.157 7 N HN 0.485 nan 8.380 nan 0.000 0.465 8 Y N 1.390 121.593 120.300 -0.161 0.000 2.434 8 Y HA 0.339 4.888 4.550 -0.000 0.000 0.341 8 Y C -0.811 174.883 175.900 -0.344 0.000 0.965 8 Y CA -0.555 57.198 58.100 -0.579 0.000 1.205 8 Y CB 0.509 38.513 38.460 -0.761 0.000 1.121 8 Y HN 0.083 nan 8.280 nan 0.000 0.507 9 V N 5.850 125.395 119.914 -0.614 0.000 2.443 9 V HA 0.195 4.315 4.120 -0.000 0.000 0.293 9 V C -0.093 175.723 176.094 -0.463 0.000 1.021 9 V CA -1.236 60.815 62.300 -0.416 0.000 0.848 9 V CB 1.322 33.076 31.823 -0.116 0.000 0.998 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 N N 3.805 122.224 118.700 -0.469 0.000 2.725 10 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 10 N C 1.131 176.403 175.510 -0.397 0.000 1.031 10 N CA 1.868 54.699 53.050 -0.366 0.000 0.720 10 N CB -1.004 37.336 38.487 -0.245 0.000 0.930 10 N HN 1.716 nan 8.380 nan 0.000 0.543 11 G N -1.405 106.965 108.800 -0.716 0.000 2.184 11 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.264 11 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.264 11 G C -0.171 174.445 174.900 -0.475 0.000 0.975 11 G CA 0.776 45.553 45.100 -0.539 0.000 0.642 11 G HN 0.655 nan 8.290 nan 0.000 0.536 12 E N -1.517 118.317 120.200 -0.611 0.000 2.312 12 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 12 E C -0.946 175.444 176.600 -0.350 0.000 0.894 12 E CA -1.120 55.110 56.400 -0.283 0.000 0.773 12 E CB 1.201 30.843 29.700 -0.097 0.000 1.241 12 E HN 0.248 nan 8.360 nan 0.000 0.432 13 W N 1.914 123.277 121.300 0.104 0.000 2.331 13 W HA 0.324 4.983 4.660 -0.000 0.000 0.306 13 W C -0.031 176.525 176.519 0.063 0.000 1.162 13 W CA -0.432 56.998 57.345 0.142 0.000 1.232 13 W CB 0.845 30.407 29.460 0.170 0.000 1.235 13 W HN 0.064 nan 8.180 nan 0.000 0.479 14 K N 4.094 124.636 120.400 0.236 0.000 2.345 14 K HA 0.542 4.861 4.320 -0.000 0.000 0.255 14 K C -0.569 176.106 176.600 0.124 0.000 0.934 14 K CA -0.866 55.497 56.287 0.127 0.000 0.801 14 K CB 2.066 34.588 32.500 0.036 0.000 1.137 14 K HN 0.314 nan 8.250 nan 0.000 0.424 15 L N 1.020 122.294 121.223 0.085 0.000 2.416 15 L HA 0.410 4.750 4.340 -0.000 0.000 0.262 15 L C 0.137 177.024 176.870 0.028 0.000 1.093 15 L CA -0.422 54.455 54.840 0.062 0.000 0.801 15 L CB 1.746 43.831 42.059 0.043 0.000 1.191 15 L HN 0.623 nan 8.230 nan 0.000 0.459 16 S N -0.751 114.961 115.700 0.020 0.000 2.648 16 S HA 0.151 4.620 4.470 -0.000 0.000 0.305 16 S C 0.485 175.083 174.600 -0.004 0.000 1.094 16 S CA -0.615 57.584 58.200 -0.001 0.000 0.983 16 S CB 1.916 65.114 63.200 -0.003 0.000 1.101 16 S HN 0.650 nan 8.310 nan 0.000 0.514 17 E N 1.821 122.012 120.200 -0.014 0.000 2.085 17 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 17 E C -0.051 176.546 176.600 -0.006 0.000 0.994 17 E CA 1.660 58.052 56.400 -0.013 0.000 0.801 17 E CB 0.063 29.751 29.700 -0.020 0.000 0.743 17 E HN 0.495 nan 8.360 nan 0.000 0.453 18 N N 0.677 119.374 118.700 -0.006 0.000 2.430 18 N HA 0.230 4.970 4.740 -0.000 0.000 0.298 18 N C -0.666 174.848 175.510 0.007 0.000 1.130 18 N CA -0.381 52.669 53.050 0.000 0.000 0.894 18 N CB 1.562 40.047 38.487 -0.003 0.000 1.209 18 N HN 0.338 nan 8.380 nan 0.000 0.503 19 E N -0.149 120.059 120.200 0.013 0.000 2.410 19 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 19 E C -1.099 175.514 176.600 0.022 0.000 0.937 19 E CA -0.793 55.619 56.400 0.020 0.000 0.793 19 E CB 1.658 31.371 29.700 0.023 0.000 1.314 19 E HN 0.374 nan 8.360 nan 0.000 0.447 20 I N 1.477 122.061 120.570 0.022 0.000 2.439 20 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 20 I C -0.517 175.600 176.117 0.000 0.000 1.023 20 I CA -0.925 60.389 61.300 0.023 0.000 1.100 20 I CB 1.658 39.672 38.000 0.023 0.000 1.238 20 I HN 0.334 nan 8.210 nan 0.000 0.445 21 K N 6.225 126.618 120.400 -0.011 0.000 2.322 21 K HA 0.436 4.756 4.320 -0.000 0.000 0.283 21 K C -0.592 175.855 176.600 -0.256 0.000 1.042 21 K CA -0.352 55.847 56.287 -0.146 0.000 0.958 21 K CB 1.115 33.526 32.500 -0.149 0.000 0.984 21 K HN 0.380 nan 8.250 nan 0.000 0.473 22 I N 3.936 124.295 120.570 -0.353 0.000 2.412 22 I HA 0.273 4.443 4.170 -0.000 0.000 0.296 22 I C -0.358 175.473 176.117 -0.477 0.000 0.987 22 I CA -0.735 60.409 61.300 -0.260 0.000 1.180 22 I CB 0.663 38.593 38.000 -0.117 0.000 1.340 22 I HN 0.488 nan 8.210 nan 0.000 0.455 23 Y N 2.615 122.929 120.300 0.023 0.000 2.524 23 Y HA 0.353 4.902 4.550 -0.000 0.000 0.344 23 Y C 0.485 176.400 175.900 0.024 0.000 1.012 23 Y CA -1.010 57.104 58.100 0.024 0.000 1.068 23 Y CB 1.172 39.643 38.460 0.019 0.000 1.249 23 Y HN 0.454 nan 8.280 nan 0.000 0.468 24 E N 3.863 124.169 120.200 0.176 0.000 2.351 24 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 24 E C -1.861 174.806 176.600 0.112 0.000 1.031 24 E CA -1.354 55.116 56.400 0.116 0.000 0.911 24 E CB 0.622 30.378 29.700 0.093 0.000 0.986 24 E HN 0.436 nan 8.360 nan 0.000 0.446 25 P HA -0.224 nan 4.420 nan 0.000 0.218 25 P C 0.825 178.159 177.300 0.057 0.000 1.148 25 P CA 1.320 64.460 63.100 0.067 0.000 0.822 25 P CB 0.305 32.042 31.700 0.061 0.000 0.784 26 A N -0.423 122.436 122.820 0.065 0.000 1.861 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 26 A C 2.270 179.882 177.584 0.046 0.000 1.199 26 A CA 1.970 54.039 52.037 0.054 0.000 0.613 26 A CB -1.208 17.828 19.000 0.060 0.000 0.846 26 A HN 0.306 nan 8.150 nan 0.000 0.446 27 S N -2.650 113.082 115.700 0.053 0.000 2.503 27 S HA 0.398 4.868 4.470 -0.000 0.000 0.215 27 S C 1.477 176.108 174.600 0.051 0.000 1.003 27 S CA 1.192 59.419 58.200 0.046 0.000 0.910 27 S CB 0.180 63.408 63.200 0.046 0.000 0.790 27 S HN 1.934 nan 8.310 nan 0.000 0.514 28 G N 1.208 110.051 108.800 0.071 0.000 2.179 28 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 28 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 28 G C 0.335 175.332 174.900 0.162 0.000 0.977 28 G CA 0.031 45.177 45.100 0.077 0.000 0.641 28 G HN 1.355 nan 8.290 nan 0.000 0.533 29 A N 0.198 123.108 122.820 0.150 0.000 2.498 29 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 29 A C 0.599 178.316 177.584 0.222 0.000 1.068 29 A CA 0.777 52.912 52.037 0.164 0.000 0.766 29 A CB 0.267 19.323 19.000 0.094 0.000 1.003 29 A HN 0.720 nan 8.150 nan 0.000 0.497 30 E N 2.014 122.336 120.200 0.203 0.000 2.324 30 E HA 0.196 4.546 4.350 -0.000 0.000 0.271 30 E C 0.235 176.802 176.600 -0.054 0.000 1.028 30 E CA -0.244 56.136 56.400 -0.033 0.000 0.890 30 E CB 0.383 30.068 29.700 -0.026 0.000 1.004 30 E HN 0.719 nan 8.360 nan 0.000 0.431 31 L N 3.637 124.792 121.223 -0.113 0.000 2.253 31 L HA 0.280 4.619 4.340 -0.000 0.000 0.205 31 L C 1.062 177.947 176.870 0.026 0.000 1.078 31 L CA 0.960 55.785 54.840 -0.025 0.000 0.805 31 L CB 0.142 42.184 42.059 -0.029 0.000 0.963 31 L HN 0.828 nan 8.230 nan 0.000 0.459 32 G N -1.038 107.742 108.800 -0.033 0.000 2.351 32 G HA2 0.151 4.111 3.960 -0.000 0.000 0.279 32 G HA3 0.151 4.111 3.960 -0.000 0.000 0.279 32 G C -1.453 173.453 174.900 0.010 0.000 1.297 32 G CA 0.060 45.200 45.100 0.067 0.000 0.886 32 G HN 0.140 nan 8.290 nan 0.000 0.493 33 S N -1.635 114.134 115.700 0.114 0.000 2.595 33 S HA 0.895 5.364 4.470 -0.000 0.000 0.281 33 S C -0.458 174.231 174.600 0.147 0.000 1.117 33 S CA 0.032 58.270 58.200 0.063 0.000 0.873 33 S CB 1.602 64.817 63.200 0.025 0.000 1.108 33 S HN 2.261 nan 8.310 nan 0.000 0.477 34 V N -2.380 117.582 119.914 0.081 0.000 2.914 34 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 34 V C -3.260 172.872 176.094 0.064 0.000 1.084 34 V CA -2.989 59.367 62.300 0.095 0.000 0.963 34 V CB 1.069 32.915 31.823 0.040 0.000 1.025 34 V HN 0.733 nan 8.190 nan 0.000 0.432 35 P HA 0.341 nan 4.420 nan 0.000 0.268 35 P C -0.517 176.793 177.300 0.018 0.000 1.205 35 P CA 0.251 63.376 63.100 0.042 0.000 0.771 35 P CB 0.738 32.468 31.700 0.050 0.000 0.858 36 A N 4.712 127.537 122.820 0.008 0.000 2.880 36 A HA 0.349 4.669 4.320 -0.000 0.000 0.328 36 A C 0.340 177.914 177.584 -0.018 0.000 1.440 36 A CA -0.531 51.504 52.037 -0.003 0.000 1.068 36 A CB -0.759 18.241 19.000 -0.000 0.000 1.163 36 A HN 0.477 nan 8.150 nan 0.000 0.510 37 M N 2.059 121.644 119.600 -0.026 0.000 2.250 37 M HA 0.079 4.558 4.480 -0.000 0.000 0.337 37 M C 1.112 177.373 176.300 -0.064 0.000 1.161 37 M CA 0.338 55.611 55.300 -0.045 0.000 1.088 37 M CB 0.623 33.190 32.600 -0.055 0.000 1.639 37 M HN 0.801 nan 8.290 nan 0.000 0.447 38 S N 1.267 116.919 115.700 -0.080 0.000 2.693 38 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 38 S C 0.887 175.384 174.600 -0.171 0.000 1.192 38 S CA -0.776 57.357 58.200 -0.113 0.000 0.994 38 S CB 1.443 64.584 63.200 -0.098 0.000 1.012 38 S HN 0.712 nan 8.310 nan 0.000 0.550 39 T N 1.248 115.635 114.554 -0.278 0.000 2.803 39 T HA -0.074 4.275 4.350 -0.000 0.000 0.269 39 T C 1.376 175.890 174.700 -0.311 0.000 1.052 39 T CA 1.979 63.756 62.100 -0.539 0.000 1.136 39 T CB -0.543 67.806 68.868 -0.864 0.000 0.864 39 T HN 0.743 nan 8.240 nan 0.000 0.467 40 E N 0.944 121.042 120.200 -0.171 0.000 2.152 40 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 40 E C 2.194 178.780 176.600 -0.023 0.000 0.983 40 E CA 0.814 57.178 56.400 -0.059 0.000 0.818 40 E CB -0.087 29.581 29.700 -0.054 0.000 0.758 40 E HN 0.566 nan 8.360 nan 0.000 0.467 41 E N -0.109 120.056 120.200 -0.058 0.000 2.152 41 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 41 E C 1.873 178.442 176.600 -0.051 0.000 0.983 41 E CA 0.737 57.116 56.400 -0.036 0.000 0.818 41 E CB 0.150 29.816 29.700 -0.057 0.000 0.758 41 E HN 0.070 nan 8.360 nan 0.000 0.467 42 V N 1.798 121.644 119.914 -0.113 0.000 2.453 42 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 42 V C 1.628 177.520 176.094 -0.336 0.000 1.048 42 V CA 1.659 63.797 62.300 -0.271 0.000 1.049 42 V CB -0.338 31.385 31.823 -0.168 0.000 0.672 42 V HN 0.196 nan 8.190 nan 0.000 0.457 43 D N -0.813 119.574 120.400 -0.021 0.000 2.123 43 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 43 D C 1.918 178.251 176.300 0.056 0.000 0.992 43 D CA 1.639 55.710 54.000 0.118 0.000 0.833 43 D CB -0.248 40.693 40.800 0.235 0.000 0.954 43 D HN 0.590 nan 8.370 nan 0.000 0.455 44 Y N 1.258 121.517 120.300 -0.068 0.000 2.181 44 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 44 Y C 2.280 178.121 175.900 -0.099 0.000 1.146 44 Y CA 1.041 59.099 58.100 -0.068 0.000 1.164 44 Y CB -0.072 38.342 38.460 -0.077 0.000 0.982 44 Y HN -0.220 nan 8.280 nan 0.000 0.515 45 V N -0.408 119.403 119.914 -0.171 0.000 2.255 45 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 45 V C 2.036 178.043 176.094 -0.145 0.000 1.051 45 V CA 2.124 64.281 62.300 -0.239 0.000 1.018 45 V CB -0.997 30.668 31.823 -0.262 0.000 0.641 45 V HN 0.426 nan 8.190 nan 0.000 0.445 46 Y N 0.574 120.731 120.300 -0.238 0.000 2.181 46 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 46 Y C 2.563 178.329 175.900 -0.223 0.000 1.146 46 Y CA 0.689 58.630 58.100 -0.265 0.000 1.164 46 Y CB -1.468 36.736 38.460 -0.428 0.000 0.982 46 Y HN 0.221 nan 8.280 nan 0.000 0.515 47 A N -0.682 122.110 122.820 -0.047 0.000 1.933 47 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 47 A C 2.525 179.994 177.584 -0.192 0.000 1.175 47 A CA 1.890 53.871 52.037 -0.092 0.000 0.628 47 A CB -0.898 18.058 19.000 -0.075 0.000 0.814 47 A HN 0.382 nan 8.150 nan 0.000 0.444 48 S N -0.114 115.378 115.700 -0.347 0.000 2.368 48 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 48 S C 2.331 176.796 174.600 -0.226 0.000 1.030 48 S CA 1.174 59.151 58.200 -0.372 0.000 0.999 48 S CB -0.463 62.411 63.200 -0.543 0.000 0.844 48 S HN 0.790 nan 8.310 nan 0.000 0.459 49 A N 2.261 124.970 122.820 -0.185 0.000 1.877 49 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 49 A C 2.053 179.572 177.584 -0.108 0.000 1.186 49 A CA 1.255 53.203 52.037 -0.148 0.000 0.620 49 A CB -0.396 18.530 19.000 -0.123 0.000 0.822 49 A HN 0.250 nan 8.150 nan 0.000 0.443 50 K N 0.130 120.476 120.400 -0.090 0.000 2.097 50 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 50 K C 1.940 178.513 176.600 -0.046 0.000 1.049 50 K CA 1.660 57.911 56.287 -0.060 0.000 0.933 50 K CB -0.389 32.083 32.500 -0.048 0.000 0.717 50 K HN 0.648 nan 8.250 nan 0.000 0.442 51 K N 0.708 121.070 120.400 -0.063 0.000 2.097 51 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 51 K C 1.811 178.391 176.600 -0.034 0.000 1.050 51 K CA 1.197 57.455 56.287 -0.048 0.000 0.938 51 K CB 0.022 32.481 32.500 -0.068 0.000 0.718 51 K HN 0.078 nan 8.250 nan 0.000 0.442 52 A N 0.709 123.499 122.820 -0.051 0.000 2.178 52 A HA -0.041 4.279 4.320 -0.000 0.000 0.211 52 A C 1.918 179.521 177.584 0.031 0.000 1.157 52 A CA 0.220 52.243 52.037 -0.023 0.000 0.780 52 A CB -0.164 18.792 19.000 -0.072 0.000 0.828 52 A HN 0.346 nan 8.150 nan 0.000 0.476 53 Q N 0.490 120.303 119.800 0.021 0.000 2.061 53 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 53 Q C -0.763 175.305 176.000 0.114 0.000 0.984 53 Q CA 2.178 58.030 55.803 0.081 0.000 0.846 53 Q CB -1.110 27.651 28.738 0.039 0.000 0.902 53 Q HN 0.432 nan 8.270 nan 0.000 0.421 54 P HA -0.117 nan 4.420 nan 0.000 0.215 54 P C 0.885 178.220 177.300 0.058 0.000 1.157 54 P CA 2.228 65.357 63.100 0.047 0.000 0.868 54 P CB -0.337 31.379 31.700 0.027 0.000 0.788 55 A N -1.235 121.633 122.820 0.080 0.000 1.969 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 55 A C 2.196 179.867 177.584 0.144 0.000 1.169 55 A CA 1.052 53.144 52.037 0.091 0.000 0.635 55 A CB -1.842 17.213 19.000 0.091 0.000 0.810 55 A HN 0.332 nan 8.150 nan 0.000 0.445 56 W N 0.757 122.040 121.300 -0.028 0.000 2.409 56 W HA -0.131 4.529 4.660 -0.000 0.000 0.299 56 W C 2.262 178.750 176.519 -0.051 0.000 1.203 56 W CA 1.483 58.810 57.345 -0.030 0.000 1.298 56 W CB -0.204 29.232 29.460 -0.040 0.000 1.127 56 W HN 0.381 nan 8.180 nan 0.000 0.528 57 R N 0.971 121.455 120.500 -0.028 0.000 2.148 57 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 57 R C 2.203 178.375 176.300 -0.214 0.000 1.103 57 R CA 1.501 57.493 56.100 -0.179 0.000 0.983 57 R CB -0.582 29.685 30.300 -0.054 0.000 0.874 57 R HN 0.104 nan 8.270 nan 0.000 0.451 58 A N 1.304 124.052 122.820 -0.120 0.000 2.067 58 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 58 A C 1.138 178.638 177.584 -0.139 0.000 1.158 58 A CA 0.463 52.440 52.037 -0.100 0.000 0.661 58 A CB -0.249 18.728 19.000 -0.037 0.000 0.801 58 A HN 0.239 nan 8.150 nan 0.000 0.452 59 L N 0.805 121.907 121.223 -0.201 0.000 2.476 59 L HA 0.166 4.506 4.340 -0.000 0.000 0.264 59 L C 1.184 177.886 176.870 -0.279 0.000 1.224 59 L CA -0.268 54.444 54.840 -0.213 0.000 0.821 59 L CB 0.588 42.488 42.059 -0.265 0.000 1.101 59 L HN 0.423 nan 8.230 nan 0.000 0.488 60 S N -0.263 115.320 115.700 -0.196 0.000 2.600 60 S HA 0.088 4.558 4.470 -0.000 0.000 0.265 60 S C 0.839 175.308 174.600 -0.218 0.000 1.325 60 S CA -0.386 57.718 58.200 -0.159 0.000 1.002 60 S CB 0.419 63.583 63.200 -0.060 0.000 0.921 60 S HN 0.433 nan 8.310 nan 0.000 0.554 61 Y N 0.699 120.923 120.300 -0.126 0.000 2.181 61 Y HA -0.083 4.466 4.550 -0.000 0.000 0.288 61 Y C 2.207 178.043 175.900 -0.107 0.000 1.146 61 Y CA 1.553 59.577 58.100 -0.126 0.000 1.164 61 Y CB -0.375 38.031 38.460 -0.089 0.000 0.982 61 Y HN 0.723 nan 8.280 nan 0.000 0.515 62 I N -0.013 120.602 120.570 0.074 0.000 2.361 62 I HA -0.305 3.864 4.170 -0.000 0.000 0.251 62 I C 1.905 178.010 176.117 -0.020 0.000 1.133 62 I CA 1.581 62.898 61.300 0.029 0.000 1.413 62 I CB -0.106 37.905 38.000 0.018 0.000 1.073 62 I HN 0.309 nan 8.210 nan 0.000 0.424 63 E N 0.311 120.468 120.200 -0.070 0.000 2.072 63 E HA -0.212 4.137 4.350 -0.000 0.000 0.191 63 E C 2.294 178.844 176.600 -0.082 0.000 0.985 63 E CA 0.946 57.275 56.400 -0.118 0.000 0.801 63 E CB -0.049 29.577 29.700 -0.123 0.000 0.750 63 E HN 0.472 nan 8.360 nan 0.000 0.452 64 R N 0.309 120.734 120.500 -0.124 0.000 2.092 64 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 64 R C 2.305 178.669 176.300 0.107 0.000 1.119 64 R CA 1.009 57.061 56.100 -0.080 0.000 0.970 64 R CB -0.201 29.839 30.300 -0.434 0.000 0.864 64 R HN 0.096 nan 8.270 nan 0.000 0.440 65 A N 1.185 124.019 122.820 0.023 0.000 1.930 65 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 65 A C 2.350 179.927 177.584 -0.012 0.000 1.175 65 A CA 1.439 53.456 52.037 -0.034 0.000 0.627 65 A CB -0.453 18.540 19.000 -0.011 0.000 0.815 65 A HN 0.368 nan 8.150 nan 0.000 0.443 66 A N -1.199 121.651 122.820 0.050 0.000 1.902 66 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 66 A C 2.096 179.710 177.584 0.050 0.000 1.181 66 A CA 1.531 53.596 52.037 0.048 0.000 0.623 66 A CB -0.878 18.067 19.000 -0.091 0.000 0.818 66 A HN 0.623 nan 8.150 nan 0.000 0.443 67 Y N -0.030 120.326 120.300 0.093 0.000 2.128 67 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 67 Y C 2.325 178.253 175.900 0.047 0.000 1.154 67 Y CA 1.391 59.562 58.100 0.117 0.000 1.149 67 Y CB -0.246 38.376 38.460 0.270 0.000 0.976 67 Y HN 0.190 nan 8.280 nan 0.000 0.505 68 L N -1.115 120.223 121.223 0.193 0.000 2.046 68 L HA -0.277 4.062 4.340 -0.000 0.000 0.208 68 L C 2.353 179.184 176.870 -0.065 0.000 1.077 68 L CA 1.129 55.978 54.840 0.017 0.000 0.747 68 L CB -0.704 41.337 42.059 -0.030 0.000 0.896 68 L HN 0.392 nan 8.230 nan 0.000 0.432 69 H N -0.128 118.956 119.070 0.022 0.000 2.387 69 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 69 H C 2.201 177.508 175.328 -0.036 0.000 1.090 69 H CA 1.318 57.358 56.048 -0.013 0.000 1.332 69 H CB 0.054 29.808 29.762 -0.013 0.000 1.386 69 H HN 0.110 nan 8.280 nan 0.000 0.516 70 K N 0.800 121.257 120.400 0.095 0.000 2.057 70 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 70 K C 2.219 178.787 176.600 -0.053 0.000 1.049 70 K CA 0.763 57.068 56.287 0.030 0.000 0.931 70 K CB -0.466 32.068 32.500 0.058 0.000 0.714 70 K HN 0.010 nan 8.250 nan 0.000 0.440 71 V N 0.788 120.618 119.914 -0.141 0.000 2.343 71 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 71 V C 2.307 178.248 176.094 -0.255 0.000 1.051 71 V CA 2.002 64.094 62.300 -0.347 0.000 1.036 71 V CB -0.921 30.453 31.823 -0.748 0.000 0.654 71 V HN 0.444 nan 8.190 nan 0.000 0.451 72 A N -0.087 122.641 122.820 -0.153 0.000 1.902 72 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 72 A C 1.991 179.543 177.584 -0.054 0.000 1.181 72 A CA 2.034 54.022 52.037 -0.083 0.000 0.623 72 A CB -0.637 18.360 19.000 -0.004 0.000 0.818 72 A HN 0.539 nan 8.150 nan 0.000 0.443 73 D N 0.072 120.452 120.400 -0.033 0.000 2.117 73 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 73 D C 1.837 178.114 176.300 -0.040 0.000 0.987 73 D CA 1.228 55.212 54.000 -0.026 0.000 0.829 73 D CB -0.354 40.437 40.800 -0.015 0.000 0.961 73 D HN 0.538 nan 8.370 nan 0.000 0.460 74 I N 0.454 120.988 120.570 -0.060 0.000 2.252 74 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 74 I C 2.401 178.483 176.117 -0.058 0.000 1.102 74 I CA 0.599 61.864 61.300 -0.058 0.000 1.385 74 I CB -0.132 37.822 38.000 -0.077 0.000 1.064 74 I HN -0.023 nan 8.210 nan 0.000 0.414 75 L N -0.409 120.765 121.223 -0.081 0.000 2.046 75 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 75 L C 2.682 179.526 176.870 -0.043 0.000 1.077 75 L CA 1.087 55.888 54.840 -0.065 0.000 0.747 75 L CB -0.441 41.568 42.059 -0.084 0.000 0.896 75 L HN 0.296 nan 8.230 nan 0.000 0.432 76 M N -0.758 118.818 119.600 -0.040 0.000 2.132 76 M HA -0.186 4.293 4.480 -0.000 0.000 0.263 76 M C 2.350 178.637 176.300 -0.022 0.000 1.065 76 M CA 1.513 56.796 55.300 -0.029 0.000 1.122 76 M CB -1.175 31.410 32.600 -0.025 0.000 1.365 76 M HN 0.222 nan 8.290 nan 0.000 0.411 77 R N 0.439 120.927 120.500 -0.021 0.000 2.091 77 R HA -0.156 4.183 4.340 -0.000 0.000 0.238 77 R C 0.197 176.493 176.300 -0.007 0.000 1.136 77 R CA 1.566 57.658 56.100 -0.013 0.000 0.959 77 R CB 0.015 30.307 30.300 -0.013 0.000 0.856 77 R HN 0.282 nan 8.270 nan 0.000 0.437 78 D N 0.272 120.667 120.400 -0.009 0.000 2.427 78 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 78 D C 1.000 177.301 176.300 0.003 0.000 1.157 78 D CA 0.119 54.120 54.000 0.002 0.000 0.828 78 D CB 0.540 41.342 40.800 0.003 0.000 0.974 78 D HN 0.449 nan 8.370 nan 0.000 0.498 79 K N 0.841 121.236 120.400 -0.008 0.000 2.152 79 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 79 K C 1.097 177.687 176.600 -0.016 0.000 1.048 79 K CA 1.040 57.313 56.287 -0.023 0.000 0.933 79 K CB 0.111 32.587 32.500 -0.040 0.000 0.721 79 K HN -0.060 nan 8.250 nan 0.000 0.447 80 E N 1.468 121.684 120.200 0.027 0.000 2.076 80 E HA -0.092 4.257 4.350 -0.000 0.000 0.190 80 E C 1.850 178.534 176.600 0.139 0.000 0.979 80 E CA 1.058 57.522 56.400 0.106 0.000 0.807 80 E CB -0.051 29.734 29.700 0.141 0.000 0.761 80 E HN 0.280 nan 8.360 nan 0.000 0.454 81 K N 1.059 121.509 120.400 0.083 0.000 2.057 81 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 81 K C 2.202 178.846 176.600 0.072 0.000 1.050 81 K CA 0.732 57.064 56.287 0.076 0.000 0.935 81 K CB -0.361 32.168 32.500 0.049 0.000 0.715 81 K HN 0.117 nan 8.250 nan 0.000 0.439 82 I N -0.182 120.418 120.570 0.049 0.000 2.286 82 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 82 I C 2.255 178.390 176.117 0.031 0.000 1.104 82 I CA 1.340 62.663 61.300 0.038 0.000 1.397 82 I CB -0.596 37.418 38.000 0.023 0.000 1.072 82 I HN 0.255 nan 8.210 nan 0.000 0.417 83 G N 0.634 109.439 108.800 0.007 0.000 2.432 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 83 G C 1.859 176.806 174.900 0.078 0.000 1.135 83 G CA 0.833 45.904 45.100 -0.048 0.000 0.767 83 G HN 0.478 nan 8.290 nan 0.000 0.550 84 A N 0.708 123.663 122.820 0.226 0.000 1.902 84 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 84 A C 2.381 180.052 177.584 0.146 0.000 1.181 84 A CA 1.268 53.478 52.037 0.289 0.000 0.623 84 A CB -0.301 18.822 19.000 0.204 0.000 0.818 84 A HN 0.379 nan 8.150 nan 0.000 0.443 85 I N -0.967 119.659 120.570 0.094 0.000 2.406 85 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 85 I C 2.364 178.504 176.117 0.039 0.000 1.122 85 I CA 0.729 62.062 61.300 0.056 0.000 1.431 85 I CB -0.189 37.835 38.000 0.040 0.000 1.087 85 I HN 0.374 nan 8.210 nan 0.000 0.424 86 L N 0.369 121.611 121.223 0.031 0.000 2.012 86 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 86 L C 2.643 179.522 176.870 0.016 0.000 1.073 86 L CA 2.061 56.907 54.840 0.010 0.000 0.748 86 L CB -0.847 41.201 42.059 -0.018 0.000 0.891 86 L HN 0.181 nan 8.230 nan 0.000 0.431 87 S N -0.774 114.948 115.700 0.038 0.000 2.365 87 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 87 S C 2.097 176.742 174.600 0.075 0.000 1.039 87 S CA 1.926 60.162 58.200 0.060 0.000 1.033 87 S CB -0.237 63.057 63.200 0.157 0.000 0.887 87 S HN 0.581 nan 8.310 nan 0.000 0.447 88 K N 0.429 120.875 120.400 0.077 0.000 2.057 88 K HA -0.051 4.268 4.320 -0.000 0.000 0.206 88 K C 2.354 178.995 176.600 0.068 0.000 1.050 88 K CA 1.431 57.760 56.287 0.069 0.000 0.935 88 K CB -0.204 32.331 32.500 0.059 0.000 0.715 88 K HN 0.526 nan 8.250 nan 0.000 0.439 89 E N 0.744 120.977 120.200 0.055 0.000 2.150 89 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 89 E C 1.102 177.758 176.600 0.093 0.000 0.985 89 E CA 1.308 57.741 56.400 0.055 0.000 0.814 89 E CB 0.408 30.123 29.700 0.025 0.000 0.752 89 E HN 0.206 nan 8.360 nan 0.000 0.466 90 V N -3.593 116.391 119.914 0.117 0.000 3.159 90 V HA 0.593 4.713 4.120 -0.000 0.000 0.333 90 V C 0.378 176.621 176.094 0.249 0.000 1.424 90 V CA 0.072 62.495 62.300 0.206 0.000 1.125 90 V CB 0.037 32.024 31.823 0.275 0.000 1.075 90 V HN 0.171 nan 8.190 nan 0.000 0.482 91 A N 0.305 123.226 122.820 0.169 0.000 2.745 91 A HA -0.276 4.044 4.320 -0.000 0.000 0.296 91 A C 0.472 178.197 177.584 0.234 0.000 1.500 91 A CA 1.784 53.925 52.037 0.173 0.000 0.766 91 A CB -1.949 17.144 19.000 0.154 0.000 1.030 91 A HN 0.973 nan 8.150 nan 0.000 0.489 92 K N 0.213 120.684 120.400 0.119 0.000 2.138 92 K HA 0.519 4.839 4.320 -0.000 0.000 0.263 92 K C 0.852 177.444 176.600 -0.014 0.000 0.965 92 K CA 0.039 56.297 56.287 -0.048 0.000 0.868 92 K CB 0.998 33.258 32.500 -0.401 0.000 1.083 92 K HN 0.834 nan 8.250 nan 0.000 0.443 93 G N 2.676 111.472 108.800 -0.007 0.000 2.321 93 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.237 93 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.237 93 G C 0.383 175.299 174.900 0.027 0.000 1.282 93 G CA 0.010 45.131 45.100 0.035 0.000 0.886 93 G HN 0.895 nan 8.290 nan 0.000 0.528 94 Y N 1.903 122.190 120.300 -0.022 0.000 2.069 94 Y HA -0.285 4.265 4.550 -0.000 0.000 0.278 94 Y C 2.793 178.675 175.900 -0.030 0.000 1.175 94 Y CA 2.431 60.517 58.100 -0.023 0.000 1.134 94 Y CB 0.010 38.463 38.460 -0.011 0.000 0.965 94 Y HN 0.581 nan 8.280 nan 0.000 0.498 95 K N -0.430 119.892 120.400 -0.130 0.000 2.103 95 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 95 K C 2.235 178.712 176.600 -0.205 0.000 1.048 95 K CA 1.586 57.750 56.287 -0.205 0.000 0.930 95 K CB -0.255 32.223 32.500 -0.037 0.000 0.716 95 K HN 0.230 nan 8.250 nan 0.000 0.444 96 S N 0.734 116.345 115.700 -0.149 0.000 2.402 96 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 96 S C 2.065 176.550 174.600 -0.192 0.000 1.021 96 S CA 1.022 59.133 58.200 -0.147 0.000 0.974 96 S CB -0.087 63.029 63.200 -0.140 0.000 0.800 96 S HN 0.421 nan 8.310 nan 0.000 0.484 97 A N 1.168 123.850 122.820 -0.229 0.000 1.898 97 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 97 A C 2.296 179.744 177.584 -0.226 0.000 1.181 97 A CA 1.331 53.237 52.037 -0.219 0.000 0.620 97 A CB -0.853 18.041 19.000 -0.177 0.000 0.819 97 A HN 0.336 nan 8.150 nan 0.000 0.442 98 V N 0.003 119.710 119.914 -0.346 0.000 2.407 98 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 98 V C 2.737 178.726 176.094 -0.175 0.000 1.055 98 V CA 2.276 64.398 62.300 -0.296 0.000 1.049 98 V CB -0.772 30.800 31.823 -0.418 0.000 0.662 98 V HN 0.546 nan 8.190 nan 0.000 0.455 99 S N -0.771 114.833 115.700 -0.160 0.000 2.399 99 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 99 S C 1.992 176.546 174.600 -0.077 0.000 1.022 99 S CA 1.590 59.727 58.200 -0.105 0.000 0.983 99 S CB -0.246 62.899 63.200 -0.091 0.000 0.803 99 S HN 0.745 nan 8.310 nan 0.000 0.480 100 E N 0.836 120.991 120.200 -0.074 0.000 2.077 100 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 100 E C 1.855 178.436 176.600 -0.032 0.000 0.989 100 E CA 1.133 57.518 56.400 -0.025 0.000 0.800 100 E CB 0.008 29.700 29.700 -0.014 0.000 0.746 100 E HN 0.308 nan 8.360 nan 0.000 0.452 101 V N 0.521 120.403 119.914 -0.053 0.000 2.358 101 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 101 V C 2.413 178.480 176.094 -0.045 0.000 1.047 101 V CA 1.285 63.559 62.300 -0.043 0.000 1.035 101 V CB -0.245 31.548 31.823 -0.050 0.000 0.658 101 V HN 0.196 nan 8.190 nan 0.000 0.452 102 V N -0.017 119.864 119.914 -0.055 0.000 2.343 102 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 102 V C 2.567 178.633 176.094 -0.046 0.000 1.051 102 V CA 2.393 64.663 62.300 -0.049 0.000 1.036 102 V CB -0.743 31.047 31.823 -0.055 0.000 0.654 102 V HN 0.476 nan 8.190 nan 0.000 0.451 103 R N -0.335 120.133 120.500 -0.053 0.000 2.115 103 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 103 R C 2.284 178.552 176.300 -0.052 0.000 1.111 103 R CA 1.805 57.868 56.100 -0.063 0.000 0.976 103 R CB -0.298 29.953 30.300 -0.081 0.000 0.870 103 R HN 0.556 nan 8.270 nan 0.000 0.445 104 T N 0.291 114.822 114.554 -0.039 0.000 2.777 104 T HA -0.077 4.272 4.350 -0.000 0.000 0.266 104 T C 1.789 176.472 174.700 -0.028 0.000 1.040 104 T CA 1.248 63.330 62.100 -0.029 0.000 1.141 104 T CB -0.196 68.662 68.868 -0.017 0.000 0.868 104 T HN 0.410 nan 8.240 nan 0.000 0.444 105 A N 1.633 124.433 122.820 -0.033 0.000 1.898 105 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 105 A C 2.214 179.798 177.584 0.001 0.000 1.181 105 A CA 1.489 53.509 52.037 -0.029 0.000 0.620 105 A CB -0.497 18.484 19.000 -0.031 0.000 0.819 105 A HN 0.552 nan 8.150 nan 0.000 0.442 106 E N -0.223 119.975 120.200 -0.003 0.000 2.051 106 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 106 E C 1.901 178.528 176.600 0.045 0.000 0.991 106 E CA 1.354 57.764 56.400 0.017 0.000 0.799 106 E CB -0.315 29.371 29.700 -0.022 0.000 0.748 106 E HN 0.690 nan 8.360 nan 0.000 0.449 107 I N 0.992 121.566 120.570 0.006 0.000 2.226 107 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 107 I C 2.363 178.521 176.117 0.068 0.000 1.100 107 I CA 1.021 62.335 61.300 0.024 0.000 1.374 107 I CB -0.251 37.738 38.000 -0.019 0.000 1.057 107 I HN 0.126 nan 8.210 nan 0.000 0.413 108 I N 0.674 121.266 120.570 0.036 0.000 2.226 108 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 108 I C 2.274 178.398 176.117 0.012 0.000 1.100 108 I CA 1.244 62.557 61.300 0.021 0.000 1.374 108 I CB -0.535 37.451 38.000 -0.024 0.000 1.057 108 I HN 0.307 nan 8.210 nan 0.000 0.413 109 N N 0.340 119.075 118.700 0.059 0.000 2.084 109 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 109 N C 1.891 177.476 175.510 0.125 0.000 1.030 109 N CA 1.486 54.610 53.050 0.123 0.000 0.849 109 N CB -0.494 38.117 38.487 0.206 0.000 1.012 109 N HN 0.352 nan 8.380 nan 0.000 0.423 110 Y N 1.566 121.883 120.300 0.028 0.000 2.181 110 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 110 Y C 2.342 178.244 175.900 0.003 0.000 1.146 110 Y CA 1.611 59.724 58.100 0.020 0.000 1.164 110 Y CB -0.248 38.215 38.460 0.004 0.000 0.982 110 Y HN 0.078 nan 8.280 nan 0.000 0.515 111 A N 0.004 122.918 122.820 0.158 0.000 1.930 111 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 111 A C 2.381 179.959 177.584 -0.009 0.000 1.175 111 A CA 1.594 53.681 52.037 0.082 0.000 0.627 111 A CB -1.378 17.673 19.000 0.084 0.000 0.815 111 A HN 0.541 nan 8.150 nan 0.000 0.443 112 A N -0.319 122.457 122.820 -0.074 0.000 1.883 112 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 112 A C 1.965 179.485 177.584 -0.106 0.000 1.186 112 A CA 1.795 53.733 52.037 -0.164 0.000 0.624 112 A CB -0.384 18.293 19.000 -0.538 0.000 0.822 112 A HN 0.451 nan 8.150 nan 0.000 0.444 113 E N -0.719 119.424 120.200 -0.094 0.000 2.158 113 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 113 E C 1.938 178.445 176.600 -0.156 0.000 0.982 113 E CA 1.241 57.588 56.400 -0.088 0.000 0.823 113 E CB -0.250 29.391 29.700 -0.098 0.000 0.766 113 E HN 0.739 nan 8.360 nan 0.000 0.468 114 E N 0.609 120.687 120.200 -0.202 0.000 2.072 114 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 114 E C 2.046 178.579 176.600 -0.111 0.000 0.985 114 E CA 1.409 57.705 56.400 -0.174 0.000 0.801 114 E CB -0.616 29.015 29.700 -0.114 0.000 0.750 114 E HN 0.234 nan 8.360 nan 0.000 0.452 115 G N 0.305 109.065 108.800 -0.067 0.000 2.470 115 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.220 115 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.220 115 G C 1.400 176.230 174.900 -0.117 0.000 1.121 115 G CA 0.689 45.765 45.100 -0.039 0.000 0.766 115 G HN 0.290 nan 8.290 nan 0.000 0.553 116 L N -0.816 120.338 121.223 -0.115 0.000 2.376 116 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 116 L C 2.065 178.780 176.870 -0.258 0.000 1.133 116 L CA 0.505 55.241 54.840 -0.174 0.000 0.816 116 L CB 0.055 42.072 42.059 -0.069 0.000 0.933 116 L HN 0.108 nan 8.230 nan 0.000 0.449 117 R N -0.195 120.182 120.500 -0.204 0.000 2.791 117 R HA 0.235 4.574 4.340 -0.000 0.000 0.357 117 R C -0.276 175.922 176.300 -0.170 0.000 1.173 117 R CA -0.229 55.764 56.100 -0.177 0.000 1.060 117 R CB 0.416 30.639 30.300 -0.128 0.000 1.406 117 R HN 0.078 nan 8.270 nan 0.000 0.580 118 M N 1.763 121.231 119.600 -0.220 0.000 3.176 118 M HA 0.171 4.651 4.480 -0.000 0.000 0.284 118 M C -0.269 175.941 176.300 -0.150 0.000 1.392 118 M CA -0.060 55.145 55.300 -0.159 0.000 1.520 118 M CB -0.329 32.189 32.600 -0.137 0.000 1.100 118 M HN 0.105 nan 8.290 nan 0.000 0.555 119 E N 0.825 120.956 120.200 -0.115 0.000 2.467 119 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 119 E C 0.898 177.465 176.600 -0.056 0.000 1.020 119 E CA 0.126 56.474 56.400 -0.086 0.000 0.945 119 E CB 0.842 30.505 29.700 -0.062 0.000 0.942 119 E HN 0.666 nan 8.360 nan 0.000 0.449 120 G N 1.355 110.130 108.800 -0.040 0.000 2.535 120 G HA2 0.352 4.312 3.960 -0.000 0.000 0.303 120 G HA3 0.352 4.312 3.960 -0.000 0.000 0.303 120 G C -0.722 174.173 174.900 -0.009 0.000 1.237 120 G CA -0.498 44.592 45.100 -0.016 0.000 0.986 120 G HN 0.615 nan 8.290 nan 0.000 0.494 121 E N -1.843 118.357 120.200 0.001 0.000 2.343 121 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 121 E C -1.656 174.947 176.600 0.005 0.000 0.895 121 E CA -0.921 55.479 56.400 0.001 0.000 0.767 121 E CB 2.395 32.096 29.700 0.001 0.000 1.248 121 E HN 0.206 nan 8.360 nan 0.000 0.440 122 V N 2.801 122.716 119.914 0.002 0.000 2.409 122 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 122 V C -0.235 175.851 176.094 -0.013 0.000 1.020 122 V CA -0.702 61.596 62.300 -0.003 0.000 0.848 122 V CB 0.960 32.783 31.823 -0.000 0.000 0.990 122 V HN 0.571 nan 8.190 nan 0.000 0.430 123 L N 3.821 125.030 121.223 -0.024 0.000 2.331 123 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 123 L C -0.066 176.780 176.870 -0.040 0.000 1.022 123 L CA -0.747 54.079 54.840 -0.024 0.000 0.812 123 L CB 1.884 43.931 42.059 -0.019 0.000 1.257 123 L HN 0.508 nan 8.230 nan 0.000 0.435 124 E N 1.336 121.522 120.200 -0.024 0.000 2.175 124 E HA 0.182 4.532 4.350 -0.000 0.000 0.278 124 E C 0.671 177.266 176.600 -0.007 0.000 0.969 124 E CA -0.245 56.139 56.400 -0.028 0.000 0.796 124 E CB 2.073 31.764 29.700 -0.014 0.000 1.104 124 E HN 0.819 nan 8.360 nan 0.000 0.395 125 G N 2.700 111.486 108.800 -0.022 0.000 2.422 125 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 125 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 125 G C 1.286 176.216 174.900 0.049 0.000 1.140 125 G CA 0.645 45.750 45.100 0.008 0.000 0.775 125 G HN 0.588 nan 8.290 nan 0.000 0.545 126 G N 0.418 109.232 108.800 0.023 0.000 2.559 126 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.216 126 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.216 126 G C 1.869 176.791 174.900 0.036 0.000 1.126 126 G CA 1.118 46.233 45.100 0.025 0.000 0.778 126 G HN 0.404 nan 8.290 nan 0.000 0.543 127 S N -0.542 115.192 115.700 0.057 0.000 2.428 127 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 127 S C 1.601 176.260 174.600 0.098 0.000 1.014 127 S CA 0.463 58.701 58.200 0.064 0.000 0.957 127 S CB -0.136 63.107 63.200 0.073 0.000 0.784 127 S HN 0.462 nan 8.310 nan 0.000 0.499 128 F N 1.087 121.028 119.950 -0.016 0.000 2.602 128 F HA 0.389 4.916 4.527 -0.000 0.000 0.284 128 F C 0.545 176.338 175.800 -0.012 0.000 1.111 128 F CA 0.034 58.027 58.000 -0.013 0.000 1.405 128 F CB 0.745 39.738 39.000 -0.012 0.000 1.121 128 F HN 0.003 nan 8.300 nan 0.000 0.603 129 E N -0.533 119.768 120.200 0.169 0.000 2.304 129 E HA 0.441 4.791 4.350 -0.000 0.000 0.277 129 E C 0.115 176.744 176.600 0.048 0.000 0.898 129 E CA 0.082 56.538 56.400 0.094 0.000 0.764 129 E CB 1.928 31.740 29.700 0.188 0.000 1.216 129 E HN 0.102 nan 8.360 nan 0.000 0.419 130 A N 3.804 126.632 122.820 0.013 0.000 1.908 130 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 130 A C 2.030 179.621 177.584 0.012 0.000 1.181 130 A CA 2.064 54.105 52.037 0.006 0.000 0.627 130 A CB -0.656 18.341 19.000 -0.005 0.000 0.818 130 A HN 0.690 nan 8.150 nan 0.000 0.445 131 A N -1.061 121.770 122.820 0.018 0.000 2.125 131 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 131 A C 1.874 179.468 177.584 0.017 0.000 1.156 131 A CA 1.627 53.675 52.037 0.017 0.000 0.671 131 A CB -0.376 18.637 19.000 0.021 0.000 0.794 131 A HN 0.386 nan 8.150 nan 0.000 0.459 132 S N -0.602 115.112 115.700 0.024 0.000 2.574 132 S HA 0.081 4.551 4.470 -0.000 0.000 0.242 132 S C 1.384 175.984 174.600 -0.000 0.000 0.982 132 S CA 0.150 58.358 58.200 0.014 0.000 0.977 132 S CB 0.130 63.346 63.200 0.028 0.000 0.814 132 S HN 0.821 nan 8.310 nan 0.000 0.464 133 K N 1.260 121.659 120.400 -0.001 0.000 2.280 133 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 133 K C 1.192 177.775 176.600 -0.029 0.000 1.047 133 K CA 0.942 57.222 56.287 -0.010 0.000 0.942 133 K CB -0.033 32.464 32.500 -0.006 0.000 0.739 133 K HN -0.031 nan 8.250 nan 0.000 0.457 134 K N 1.394 121.774 120.400 -0.032 0.000 2.404 134 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 134 K C 0.025 176.567 176.600 -0.097 0.000 1.023 134 K CA 0.220 56.478 56.287 -0.048 0.000 1.094 134 K CB 0.446 32.932 32.500 -0.023 0.000 0.841 134 K HN 0.187 nan 8.250 nan 0.000 0.523 135 K N 1.967 122.308 120.400 -0.097 0.000 2.211 135 K HA 0.271 4.591 4.320 -0.000 0.000 0.275 135 K C -0.296 176.191 176.600 -0.190 0.000 1.024 135 K CA -0.371 55.830 56.287 -0.145 0.000 0.887 135 K CB 0.537 32.989 32.500 -0.080 0.000 1.084 135 K HN 0.014 nan 8.250 nan 0.000 0.463 136 I N 0.132 120.501 120.570 -0.335 0.000 2.785 136 I HA 0.704 4.873 4.170 -0.000 0.000 0.302 136 I C -1.105 174.855 176.117 -0.262 0.000 1.069 136 I CA -1.118 60.004 61.300 -0.296 0.000 1.045 136 I CB 2.365 40.163 38.000 -0.337 0.000 1.236 136 I HN 0.548 nan 8.210 nan 0.000 0.429 137 A N 4.803 127.545 122.820 -0.131 0.000 2.291 137 A HA 0.686 5.005 4.320 -0.000 0.000 0.311 137 A C -0.724 176.854 177.584 -0.010 0.000 1.224 137 A CA -0.574 51.430 52.037 -0.055 0.000 0.821 137 A CB 1.265 20.243 19.000 -0.037 0.000 1.172 137 A HN 0.557 nan 8.150 nan 0.000 0.494 138 V N 4.257 124.201 119.914 0.049 0.000 2.320 138 V HA 0.252 4.372 4.120 -0.000 0.000 0.265 138 V C -0.169 175.958 176.094 0.056 0.000 1.048 138 V CA -0.292 62.053 62.300 0.075 0.000 0.865 138 V CB 0.892 32.806 31.823 0.152 0.000 1.043 138 V HN 0.597 nan 8.190 nan 0.000 0.474 139 V N 6.733 126.668 119.914 0.034 0.000 2.370 139 V HA 0.559 4.679 4.120 -0.000 0.000 0.279 139 V C 0.236 176.346 176.094 0.027 0.000 1.029 139 V CA -0.638 61.678 62.300 0.027 0.000 0.870 139 V CB 1.150 32.983 31.823 0.016 0.000 0.984 139 V HN 0.787 nan 8.190 nan 0.000 0.451 140 R N 3.631 124.150 120.500 0.032 0.000 2.750 140 R HA 0.608 4.948 4.340 -0.000 0.000 0.281 140 R C -0.613 175.713 176.300 0.042 0.000 0.972 140 R CA -1.010 55.111 56.100 0.035 0.000 0.912 140 R CB 2.726 33.054 30.300 0.045 0.000 1.187 140 R HN 0.624 nan 8.270 nan 0.000 0.464 141 R N 1.509 122.036 120.500 0.046 0.000 2.539 141 R HA 0.202 4.541 4.340 -0.000 0.000 0.275 141 R C -0.170 176.182 176.300 0.086 0.000 1.077 141 R CA -0.014 56.122 56.100 0.059 0.000 1.097 141 R CB 0.780 31.110 30.300 0.050 0.000 1.018 141 R HN 0.549 nan 8.270 nan 0.000 0.483 142 E N 2.077 122.318 120.200 0.068 0.000 2.393 142 E HA 0.350 4.700 4.350 -0.000 0.000 0.273 142 E C -2.512 174.117 176.600 0.049 0.000 0.918 142 E CA -2.113 54.321 56.400 0.057 0.000 0.773 142 E CB 2.778 32.502 29.700 0.040 0.000 1.275 142 E HN 0.348 nan 8.360 nan 0.000 0.451 143 P HA -0.003 nan 4.420 nan 0.000 0.274 143 P C 0.774 178.094 177.300 0.034 0.000 1.237 143 P CA -0.138 62.982 63.100 0.034 0.000 0.793 143 P CB 0.973 32.697 31.700 0.039 0.000 0.977 144 V N -2.001 117.931 119.914 0.030 0.000 3.052 144 V HA 0.361 4.481 4.120 -0.000 0.000 0.254 144 V C 1.158 177.279 176.094 0.046 0.000 1.100 144 V CA 1.423 63.755 62.300 0.054 0.000 1.112 144 V CB -1.101 30.783 31.823 0.102 0.000 0.738 144 V HN 0.881 nan 8.190 nan 0.000 0.469 145 G N 0.750 109.570 108.800 0.032 0.000 2.214 145 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.200 145 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.200 145 G C -0.860 174.040 174.900 0.001 0.000 1.126 145 G CA -0.181 44.930 45.100 0.019 0.000 1.284 145 G HN 0.744 nan 8.290 nan 0.000 0.493 146 L N 1.877 123.082 121.223 -0.029 0.000 2.264 146 L HA 0.783 5.123 4.340 -0.000 0.000 0.289 146 L C -0.040 176.810 176.870 -0.034 0.000 1.044 146 L CA -0.781 54.016 54.840 -0.071 0.000 0.807 146 L CB 1.416 43.376 42.059 -0.165 0.000 1.192 146 L HN 0.552 nan 8.230 nan 0.000 0.425 147 V N 6.368 126.274 119.914 -0.015 0.000 2.398 147 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 147 V C -0.286 175.844 176.094 0.060 0.000 1.026 147 V CA -0.662 61.673 62.300 0.058 0.000 0.868 147 V CB 1.506 33.328 31.823 -0.002 0.000 0.982 147 V HN 0.690 nan 8.190 nan 0.000 0.443 148 L N 5.792 127.085 121.223 0.117 0.000 2.255 148 L HA 0.790 5.130 4.340 -0.000 0.000 0.289 148 L C 0.276 177.273 176.870 0.212 0.000 1.046 148 L CA -0.110 54.810 54.840 0.133 0.000 0.816 148 L CB 0.655 42.777 42.059 0.106 0.000 1.197 148 L HN 0.713 nan 8.230 nan 0.000 0.427 149 A N 6.908 129.862 122.820 0.225 0.000 2.288 149 A HA 0.769 5.089 4.320 -0.000 0.000 0.320 149 A C -0.623 177.182 177.584 0.368 0.000 1.217 149 A CA -0.434 51.766 52.037 0.273 0.000 0.840 149 A CB 0.267 19.389 19.000 0.203 0.000 1.179 149 A HN 0.706 nan 8.150 nan 0.000 0.504 150 I N 2.956 123.734 120.570 0.348 0.000 2.410 150 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 150 I C 0.476 176.748 176.117 0.258 0.000 1.009 150 I CA -0.352 61.156 61.300 0.346 0.000 1.111 150 I CB 2.035 40.300 38.000 0.441 0.000 1.262 150 I HN 0.692 nan 8.210 nan 0.000 0.443 151 S N 7.254 123.146 115.700 0.320 0.000 2.646 151 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 151 S C -2.583 172.091 174.600 0.124 0.000 1.222 151 S CA -1.324 57.009 58.200 0.222 0.000 1.014 151 S CB 1.620 65.027 63.200 0.345 0.000 0.991 151 S HN 0.366 nan 8.310 nan 0.000 0.533 152 P HA 0.250 nan 4.420 nan 0.000 0.281 152 P C 0.683 178.037 177.300 0.089 0.000 1.264 152 P CA -0.772 62.356 63.100 0.046 0.000 0.824 152 P CB 0.523 32.212 31.700 -0.019 0.000 1.092 153 F N 2.086 122.111 119.950 0.126 0.000 2.216 153 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 153 F C 1.488 177.359 175.800 0.117 0.000 1.085 153 F CA 1.649 59.721 58.000 0.120 0.000 1.326 153 F CB -1.765 37.307 39.000 0.121 0.000 1.027 153 F HN 0.156 nan 8.300 nan 0.000 0.497 154 N N -0.633 117.507 118.700 -0.934 0.000 2.457 154 N HA -0.143 4.597 4.740 -0.000 0.000 0.180 154 N C -0.536 174.480 175.510 -0.824 0.000 1.050 154 N CA 0.952 53.571 53.050 -0.719 0.000 0.906 154 N CB -0.792 37.295 38.487 -0.666 0.000 0.968 154 N HN 0.549 nan 8.380 nan 0.000 0.445 155 Y N -0.400 119.831 120.300 -0.116 0.000 2.580 155 Y HA 0.337 4.887 4.550 -0.000 0.000 0.305 155 Y C -1.933 173.964 175.900 -0.004 0.000 1.069 155 Y CA -1.604 56.452 58.100 -0.073 0.000 1.193 155 Y CB 1.607 40.009 38.460 -0.096 0.000 1.126 155 Y HN -0.045 nan 8.280 nan 0.000 0.610 156 P HA -0.134 nan 4.420 nan 0.000 0.220 156 P C 1.104 178.540 177.300 0.226 0.000 1.148 156 P CA 1.327 64.538 63.100 0.186 0.000 0.803 156 P CB 0.846 32.643 31.700 0.162 0.000 0.782 157 V N 0.071 120.072 119.914 0.146 0.000 2.521 157 V HA -0.036 4.084 4.120 -0.000 0.000 0.239 157 V C 2.620 178.750 176.094 0.060 0.000 1.053 157 V CA 1.577 63.943 62.300 0.109 0.000 1.073 157 V CB -1.491 30.380 31.823 0.081 0.000 0.746 157 V HN 0.095 nan 8.190 nan 0.000 0.476 158 N N 0.997 119.743 118.700 0.077 0.000 2.043 158 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 158 N C 1.376 176.890 175.510 0.006 0.000 1.037 158 N CA 1.719 54.791 53.050 0.037 0.000 0.851 158 N CB -0.347 38.180 38.487 0.065 0.000 1.027 158 N HN 0.423 nan 8.380 nan 0.000 0.422 159 L N -0.285 120.967 121.223 0.049 0.000 2.672 159 L HA 0.242 4.582 4.340 -0.000 0.000 0.236 159 L C 1.396 178.286 176.870 0.034 0.000 1.186 159 L CA 0.023 54.876 54.840 0.022 0.000 0.977 159 L CB -0.187 41.891 42.059 0.030 0.000 1.203 159 L HN 0.209 nan 8.230 nan 0.000 0.448 160 A N -0.220 122.591 122.820 -0.015 0.000 1.969 160 A HA 0.230 4.550 4.320 -0.000 0.000 0.205 160 A C 2.231 179.715 177.584 -0.168 0.000 1.364 160 A CA 0.766 52.695 52.037 -0.181 0.000 0.756 160 A CB -0.693 18.036 19.000 -0.450 0.000 0.988 160 A HN 0.326 nan 8.150 nan 0.000 0.490 161 G N 0.698 109.444 108.800 -0.089 0.000 2.432 161 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 161 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 161 G C 1.807 176.707 174.900 0.001 0.000 1.135 161 G CA 1.828 46.918 45.100 -0.017 0.000 0.767 161 G HN 0.854 nan 8.290 nan 0.000 0.550 162 S N 0.028 115.722 115.700 -0.009 0.000 2.474 162 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 162 S C 1.949 176.570 174.600 0.034 0.000 0.997 162 S CA 1.395 59.600 58.200 0.007 0.000 0.949 162 S CB -0.031 63.160 63.200 -0.015 0.000 0.766 162 S HN 0.513 nan 8.310 nan 0.000 0.517 163 K N 0.494 120.909 120.400 0.026 0.000 2.240 163 K HA 0.386 4.706 4.320 -0.000 0.000 0.202 163 K C 1.968 178.579 176.600 0.018 0.000 1.053 163 K CA 0.544 56.855 56.287 0.041 0.000 0.973 163 K CB -0.215 32.328 32.500 0.072 0.000 0.924 163 K HN 0.259 nan 8.250 nan 0.000 0.477 164 I N 1.929 122.494 120.570 -0.007 0.000 2.127 164 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 164 I C 2.599 178.750 176.117 0.056 0.000 1.075 164 I CA 1.483 62.779 61.300 -0.006 0.000 1.334 164 I CB -0.448 37.498 38.000 -0.089 0.000 1.040 164 I HN 0.149 nan 8.210 nan 0.000 0.405 165 A N 1.128 124.001 122.820 0.088 0.000 1.865 165 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 165 A C 0.121 177.760 177.584 0.092 0.000 1.191 165 A CA 1.899 54.003 52.037 0.112 0.000 0.623 165 A CB -2.011 17.042 19.000 0.089 0.000 0.826 165 A HN 0.271 nan 8.150 nan 0.000 0.444 166 P HA -0.093 nan 4.420 nan 0.000 0.218 166 P C 1.666 178.990 177.300 0.040 0.000 1.148 166 P CA 1.817 64.948 63.100 0.052 0.000 0.822 166 P CB -0.057 31.668 31.700 0.042 0.000 0.784 167 A N -0.713 122.121 122.820 0.023 0.000 1.872 167 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 167 A C 2.174 179.823 177.584 0.107 0.000 1.187 167 A CA 1.245 53.286 52.037 0.006 0.000 0.614 167 A CB -1.553 17.427 19.000 -0.033 0.000 0.826 167 A HN 0.084 nan 8.150 nan 0.000 0.442 168 L N -0.923 120.400 121.223 0.165 0.000 2.046 168 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 168 L C 2.501 179.617 176.870 0.410 0.000 1.077 168 L CA 1.225 56.277 54.840 0.352 0.000 0.747 168 L CB -0.535 41.717 42.059 0.322 0.000 0.896 168 L HN 0.432 nan 8.230 nan 0.000 0.432 169 I N 0.543 121.254 120.570 0.234 0.000 2.335 169 I HA -0.243 3.926 4.170 -0.000 0.000 0.251 169 I C 2.339 178.530 176.117 0.124 0.000 1.129 169 I CA 1.476 62.869 61.300 0.155 0.000 1.402 169 I CB -0.337 37.733 38.000 0.116 0.000 1.069 169 I HN 0.124 nan 8.210 nan 0.000 0.424 170 A N -0.553 122.349 122.820 0.136 0.000 2.208 170 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 170 A C 1.880 179.471 177.584 0.012 0.000 1.161 170 A CA 0.700 52.814 52.037 0.128 0.000 0.782 170 A CB -0.841 18.222 19.000 0.105 0.000 0.816 170 A HN 0.862 nan 8.150 nan 0.000 0.477 171 G N -1.109 107.703 108.800 0.020 0.000 2.184 171 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.206 171 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.206 171 G C -0.100 174.958 174.900 0.264 0.000 0.995 171 G CA -0.052 45.048 45.100 -0.001 0.000 0.651 171 G HN 0.448 nan 8.290 nan 0.000 0.511 172 N N 0.241 119.090 118.700 0.247 0.000 2.483 172 N HA 0.557 5.297 4.740 -0.000 0.000 0.269 172 N C 0.600 176.194 175.510 0.141 0.000 1.209 172 N CA 0.507 53.650 53.050 0.154 0.000 0.969 172 N CB 2.131 40.647 38.487 0.048 0.000 1.173 172 N HN 0.705 nan 8.380 nan 0.000 0.475 173 V N -1.289 118.626 119.914 0.002 0.000 2.975 173 V HA 0.625 4.745 4.120 -0.000 0.000 0.318 173 V C -0.077 175.951 176.094 -0.111 0.000 1.077 173 V CA -0.775 61.438 62.300 -0.144 0.000 1.000 173 V CB 1.810 33.536 31.823 -0.161 0.000 1.066 173 V HN 0.381 nan 8.190 nan 0.000 0.452 174 I N 1.603 122.082 120.570 -0.151 0.000 2.689 174 I HA 0.778 4.948 4.170 -0.000 0.000 0.299 174 I C -0.006 176.004 176.117 -0.178 0.000 1.059 174 I CA -0.628 60.602 61.300 -0.117 0.000 1.055 174 I CB 1.864 39.827 38.000 -0.062 0.000 1.243 174 I HN 1.017 nan 8.210 nan 0.000 0.425 175 A N 6.029 128.801 122.820 -0.081 0.000 2.363 175 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 175 A C -1.260 176.353 177.584 0.049 0.000 1.237 175 A CA -0.410 51.604 52.037 -0.038 0.000 0.773 175 A CB 0.617 19.720 19.000 0.172 0.000 1.153 175 A HN 0.428 nan 8.150 nan 0.000 0.473 176 F N 3.223 123.033 119.950 -0.234 0.000 2.385 176 F HA 0.668 5.194 4.527 -0.000 0.000 0.360 176 F C -0.011 175.768 175.800 -0.034 0.000 1.122 176 F CA -1.362 56.569 58.000 -0.115 0.000 1.090 176 F CB 1.478 40.387 39.000 -0.151 0.000 1.150 176 F HN 0.392 nan 8.300 nan 0.000 0.472 177 K N 9.379 129.709 120.400 -0.118 0.000 2.414 177 K HA 0.482 4.801 4.320 -0.000 0.000 0.251 177 K C -2.975 173.412 176.600 -0.355 0.000 1.037 177 K CA -2.578 53.552 56.287 -0.261 0.000 0.980 177 K CB 0.749 33.251 32.500 0.004 0.000 1.280 177 K HN 0.285 nan 8.250 nan 0.000 0.451 178 P HA 0.290 nan 4.420 nan 0.000 0.278 178 P C -2.664 174.602 177.300 -0.058 0.000 1.266 178 P CA -1.757 61.152 63.100 -0.319 0.000 0.807 178 P CB 0.347 31.810 31.700 -0.395 0.000 1.094 179 P HA 0.040 nan 4.420 nan 0.000 0.272 179 P C 0.840 178.178 177.300 0.064 0.000 1.223 179 P CA 0.176 63.338 63.100 0.104 0.000 0.784 179 P CB 0.215 32.025 31.700 0.183 0.000 0.923 180 T N 0.107 114.697 114.554 0.060 0.000 2.684 180 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 180 T C 1.027 175.753 174.700 0.043 0.000 1.036 180 T CA 1.579 63.700 62.100 0.037 0.000 1.148 180 T CB -0.490 68.400 68.868 0.037 0.000 0.863 180 T HN 0.438 nan 8.240 nan 0.000 0.436 181 Q N 0.906 120.747 119.800 0.069 0.000 2.452 181 Q HA 0.440 4.780 4.340 -0.000 0.000 0.230 181 Q C 0.573 176.645 176.000 0.120 0.000 1.180 181 Q CA 0.297 56.145 55.803 0.075 0.000 0.914 181 Q CB -0.268 28.503 28.738 0.054 0.000 1.408 181 Q HN 0.463 nan 8.270 nan 0.000 0.520 182 G N 1.307 110.152 108.800 0.075 0.000 2.559 182 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.202 182 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.202 182 G C 0.919 175.843 174.900 0.040 0.000 0.992 182 G CA 0.138 45.288 45.100 0.083 0.000 0.764 182 G HN 0.452 nan 8.290 nan 0.000 0.525 183 S N 0.026 115.722 115.700 -0.005 0.000 2.428 183 S HA 0.139 4.609 4.470 -0.000 0.000 0.230 183 S C 2.311 176.855 174.600 -0.092 0.000 1.014 183 S CA 1.077 59.248 58.200 -0.049 0.000 0.957 183 S CB -0.125 63.043 63.200 -0.053 0.000 0.784 183 S HN 0.484 nan 8.310 nan 0.000 0.499 184 I N 0.953 121.417 120.570 -0.178 0.000 2.252 184 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 184 I C 2.339 178.307 176.117 -0.248 0.000 1.102 184 I CA 0.881 61.923 61.300 -0.429 0.000 1.385 184 I CB -0.331 37.331 38.000 -0.563 0.000 1.064 184 I HN 0.201 nan 8.210 nan 0.000 0.414 185 S N 0.674 116.320 115.700 -0.091 0.000 2.382 185 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 185 S C 2.080 176.754 174.600 0.122 0.000 1.027 185 S CA 1.335 59.543 58.200 0.012 0.000 0.991 185 S CB -0.584 62.638 63.200 0.038 0.000 0.823 185 S HN 0.646 nan 8.310 nan 0.000 0.469 186 G N 1.481 110.381 108.800 0.167 0.000 2.408 186 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 186 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 186 G C 1.257 176.396 174.900 0.397 0.000 1.150 186 G CA 0.422 45.753 45.100 0.385 0.000 0.776 186 G HN 0.451 nan 8.290 nan 0.000 0.542 187 L N -0.023 121.327 121.223 0.213 0.000 2.291 187 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 187 L C 2.730 179.788 176.870 0.312 0.000 1.120 187 L CA 0.120 55.141 54.840 0.301 0.000 0.799 187 L CB -0.245 41.959 42.059 0.242 0.000 0.925 187 L HN 0.192 nan 8.230 nan 0.000 0.446 188 L N -0.680 120.658 121.223 0.192 0.000 2.109 188 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 188 L C 2.520 179.511 176.870 0.202 0.000 1.086 188 L CA 0.650 55.588 54.840 0.164 0.000 0.760 188 L CB -0.351 41.763 42.059 0.091 0.000 0.910 188 L HN 0.258 nan 8.230 nan 0.000 0.437 189 L N 0.425 121.799 121.223 0.251 0.000 2.083 189 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 189 L C 2.612 179.710 176.870 0.379 0.000 1.083 189 L CA 1.970 56.968 54.840 0.263 0.000 0.752 189 L CB -0.714 41.523 42.059 0.298 0.000 0.899 189 L HN 0.133 nan 8.230 nan 0.000 0.433 190 A N -0.720 122.416 122.820 0.526 0.000 1.940 190 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 190 A C 2.153 180.013 177.584 0.461 0.000 1.176 190 A CA 1.840 54.266 52.037 0.648 0.000 0.631 190 A CB -0.655 18.795 19.000 0.750 0.000 0.814 190 A HN 0.637 nan 8.150 nan 0.000 0.446 191 E N -0.315 120.154 120.200 0.448 0.000 2.118 191 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 191 E C 2.305 178.988 176.600 0.138 0.000 0.992 191 E CA 0.998 57.593 56.400 0.326 0.000 0.804 191 E CB -0.301 29.483 29.700 0.141 0.000 0.741 191 E HN 0.650 nan 8.360 nan 0.000 0.458 192 A N 0.609 123.460 122.820 0.051 0.000 1.933 192 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 192 A C 1.874 179.321 177.584 -0.228 0.000 1.175 192 A CA 1.122 53.091 52.037 -0.114 0.000 0.628 192 A CB -0.700 18.171 19.000 -0.216 0.000 0.814 192 A HN 0.179 nan 8.150 nan 0.000 0.444 193 F N -0.009 119.794 119.950 -0.247 0.000 2.186 193 F HA -0.032 4.494 4.527 -0.000 0.000 0.299 193 F C 2.738 178.371 175.800 -0.278 0.000 1.090 193 F CA 0.968 58.734 58.000 -0.390 0.000 1.307 193 F CB -0.234 38.199 39.000 -0.945 0.000 1.019 193 F HN 0.266 nan 8.300 nan 0.000 0.489 194 A N -0.318 122.409 122.820 -0.155 0.000 1.873 194 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 194 A C 2.127 179.718 177.584 0.012 0.000 1.186 194 A CA 1.723 53.599 52.037 -0.269 0.000 0.616 194 A CB -0.817 17.948 19.000 -0.392 0.000 0.823 194 A HN 0.410 nan 8.150 nan 0.000 0.442 195 E N -0.086 120.139 120.200 0.043 0.000 2.150 195 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 195 E C 1.947 178.581 176.600 0.056 0.000 0.985 195 E CA 0.849 57.285 56.400 0.061 0.000 0.814 195 E CB -0.219 29.505 29.700 0.040 0.000 0.752 195 E HN 0.532 nan 8.360 nan 0.000 0.466 196 A N 0.304 123.139 122.820 0.024 0.000 2.121 196 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 196 A C 1.814 179.514 177.584 0.194 0.000 1.154 196 A CA 1.203 53.286 52.037 0.076 0.000 0.679 196 A CB -0.718 18.288 19.000 0.011 0.000 0.795 196 A HN 0.504 nan 8.150 nan 0.000 0.458 197 G N -1.762 107.123 108.800 0.143 0.000 2.160 197 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 197 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 197 G C -0.095 174.857 174.900 0.087 0.000 1.022 197 G CA 0.170 45.377 45.100 0.178 0.000 0.741 197 G HN 0.383 nan 8.290 nan 0.000 0.508 198 L N 0.766 121.903 121.223 -0.144 0.000 2.506 198 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 198 L C -1.197 175.525 176.870 -0.248 0.000 1.228 198 L CA -0.845 53.664 54.840 -0.552 0.000 0.850 198 L CB -0.109 41.678 42.059 -0.453 0.000 1.110 198 L HN -0.006 nan 8.230 nan 0.000 0.496 199 P HA 0.043 nan 4.420 nan 0.000 0.265 199 P C -0.858 176.387 177.300 -0.092 0.000 1.187 199 P CA -0.202 62.861 63.100 -0.062 0.000 0.766 199 P CB 0.421 32.140 31.700 0.032 0.000 0.820 200 A N 2.971 125.761 122.820 -0.051 0.000 2.548 200 A HA 0.392 4.712 4.320 -0.000 0.000 0.247 200 A C 1.600 179.093 177.584 -0.150 0.000 1.067 200 A CA 0.877 52.852 52.037 -0.103 0.000 0.757 200 A CB -1.345 17.602 19.000 -0.089 0.000 0.996 200 A HN 0.890 nan 8.150 nan 0.000 0.504 201 G N 1.142 109.815 108.800 -0.211 0.000 2.234 201 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 201 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 201 G C 0.974 175.728 174.900 -0.243 0.000 0.997 201 G CA 0.543 45.505 45.100 -0.229 0.000 0.623 201 G HN 1.196 nan 8.290 nan 0.000 0.514 202 V N -0.290 119.450 119.914 -0.290 0.000 2.358 202 V HA 0.278 4.398 4.120 -0.000 0.000 0.246 202 V C 1.129 177.014 176.094 -0.348 0.000 1.047 202 V CA 2.129 64.135 62.300 -0.490 0.000 1.035 202 V CB -0.224 31.049 31.823 -0.916 0.000 0.658 202 V HN 0.522 nan 8.190 nan 0.000 0.452 203 F N 1.316 121.055 119.950 -0.352 0.000 2.507 203 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 203 F C -0.352 175.376 175.800 -0.120 0.000 1.136 203 F CA -0.770 57.063 58.000 -0.278 0.000 0.930 203 F CB 1.002 39.794 39.000 -0.346 0.000 1.166 203 F HN 0.035 nan 8.300 nan 0.000 0.436 204 N N 2.797 120.992 118.700 -0.841 0.000 2.357 204 N HA 0.418 5.158 4.740 -0.000 0.000 0.284 204 N C -1.401 173.730 175.510 -0.631 0.000 1.236 204 N CA -0.683 52.014 53.050 -0.590 0.000 0.774 204 N CB 2.350 40.624 38.487 -0.355 0.000 1.534 204 N HN 0.583 nan 8.380 nan 0.000 0.478 205 T N -1.866 112.477 114.554 -0.351 0.000 2.912 205 T HA 0.779 5.129 4.350 -0.000 0.000 0.288 205 T C -0.266 174.333 174.700 -0.168 0.000 1.030 205 T CA -0.631 61.332 62.100 -0.228 0.000 1.020 205 T CB 1.116 69.941 68.868 -0.072 0.000 1.056 205 T HN 0.360 nan 8.240 nan 0.000 0.480 206 I N 2.203 122.665 120.570 -0.181 0.000 2.534 206 I HA 0.507 4.677 4.170 -0.000 0.000 0.288 206 I C -0.224 175.814 176.117 -0.131 0.000 1.077 206 I CA -0.773 60.446 61.300 -0.135 0.000 1.051 206 I CB 2.553 40.483 38.000 -0.116 0.000 1.234 206 I HN 1.029 nan 8.210 nan 0.000 0.425 207 T N 1.573 116.080 114.554 -0.079 0.000 2.900 207 T HA 0.962 5.311 4.350 -0.000 0.000 0.295 207 T C -0.344 174.338 174.700 -0.031 0.000 1.044 207 T CA -0.788 61.276 62.100 -0.059 0.000 0.995 207 T CB 2.421 71.268 68.868 -0.035 0.000 1.072 207 T HN 1.062 nan 8.240 nan 0.000 0.473 208 G N 1.082 109.872 108.800 -0.017 0.000 2.320 208 G HA2 0.441 4.401 3.960 -0.000 0.000 0.297 208 G HA3 0.441 4.401 3.960 -0.000 0.000 0.297 208 G C -1.745 173.159 174.900 0.007 0.000 1.344 208 G CA -1.179 43.917 45.100 -0.007 0.000 0.851 208 G HN 0.709 nan 8.290 nan 0.000 0.567 209 R N 0.099 120.603 120.500 0.008 0.000 2.390 209 R HA 0.442 4.782 4.340 -0.000 0.000 0.291 209 R C 1.694 178.007 176.300 0.023 0.000 1.070 209 R CA 0.166 56.276 56.100 0.016 0.000 1.014 209 R CB 1.027 31.334 30.300 0.012 0.000 1.007 209 R HN 0.837 nan 8.270 nan 0.000 0.466 210 G N 1.043 109.862 108.800 0.032 0.000 2.442 210 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 210 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 210 G C 1.279 176.198 174.900 0.031 0.000 1.141 210 G CA 1.130 46.253 45.100 0.039 0.000 0.763 210 G HN 0.647 nan 8.290 nan 0.000 0.554 211 S N -0.221 115.492 115.700 0.022 0.000 2.442 211 S HA -0.035 4.435 4.470 -0.000 0.000 0.236 211 S C 1.933 176.540 174.600 0.012 0.000 1.007 211 S CA 1.651 59.861 58.200 0.016 0.000 0.965 211 S CB 0.012 63.219 63.200 0.010 0.000 0.773 211 S HN 0.612 nan 8.310 nan 0.000 0.504 212 E N 0.963 121.168 120.200 0.008 0.000 2.244 212 E HA 0.177 4.527 4.350 -0.000 0.000 0.196 212 E C 1.730 178.328 176.600 -0.004 0.000 0.939 212 E CA 0.819 57.212 56.400 -0.011 0.000 0.884 212 E CB 0.171 29.855 29.700 -0.026 0.000 0.850 212 E HN 0.814 nan 8.360 nan 0.000 0.481 213 I N -4.302 116.285 120.570 0.028 0.000 4.439 213 I HA 0.486 4.656 4.170 -0.000 0.000 0.331 213 I C 1.812 178.004 176.117 0.126 0.000 1.345 213 I CA 0.079 61.427 61.300 0.081 0.000 1.193 213 I CB 0.508 38.535 38.000 0.045 0.000 1.221 213 I HN 0.019 nan 8.210 nan 0.000 0.429 214 G N 2.214 111.065 108.800 0.084 0.000 2.553 214 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 214 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 214 G C 1.055 176.000 174.900 0.074 0.000 1.195 214 G CA 1.913 47.057 45.100 0.073 0.000 0.779 214 G HN 0.369 nan 8.290 nan 0.000 0.577 215 D N -1.020 119.425 120.400 0.075 0.000 2.123 215 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 215 D C 1.987 178.340 176.300 0.088 0.000 0.976 215 D CA 0.509 54.543 54.000 0.056 0.000 0.831 215 D CB -0.419 40.409 40.800 0.047 0.000 0.974 215 D HN 0.361 nan 8.370 nan 0.000 0.469 216 Y N 1.876 122.201 120.300 0.041 0.000 2.151 216 Y HA -0.233 4.316 4.550 -0.000 0.000 0.284 216 Y C 2.193 178.187 175.900 0.157 0.000 1.166 216 Y CA 1.622 59.767 58.100 0.076 0.000 1.163 216 Y CB -0.332 38.161 38.460 0.055 0.000 0.974 216 Y HN 0.055 nan 8.280 nan 0.000 0.511 217 I N -3.103 117.604 120.570 0.228 0.000 2.493 217 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 217 I C 1.689 177.928 176.117 0.204 0.000 1.160 217 I CA 1.274 62.731 61.300 0.262 0.000 1.445 217 I CB -0.755 37.377 38.000 0.220 0.000 1.086 217 I HN 0.018 nan 8.210 nan 0.000 0.433 218 V N 1.477 121.442 119.914 0.085 0.000 2.500 218 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 218 V C 2.356 178.438 176.094 -0.019 0.000 1.039 218 V CA 1.506 63.818 62.300 0.019 0.000 1.053 218 V CB -0.635 31.172 31.823 -0.026 0.000 0.695 218 V HN 0.381 nan 8.190 nan 0.000 0.463 219 E N -0.919 119.253 120.200 -0.047 0.000 2.418 219 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 219 E C 0.798 177.326 176.600 -0.120 0.000 1.026 219 E CA -0.015 56.331 56.400 -0.090 0.000 0.862 219 E CB -0.085 29.553 29.700 -0.104 0.000 0.799 219 E HN 0.535 nan 8.360 nan 0.000 0.518 220 H N 1.826 120.772 119.070 -0.207 0.000 3.046 220 H HA -0.016 4.540 4.556 -0.000 0.000 0.303 220 H C 0.986 176.225 175.328 -0.148 0.000 1.002 220 H CA 0.470 56.401 56.048 -0.194 0.000 1.460 220 H CB 0.770 30.519 29.762 -0.021 0.000 1.493 220 H HN 0.058 nan 8.280 nan 0.000 0.559 221 Q N 3.766 123.572 119.800 0.010 0.000 2.541 221 Q HA -0.020 4.319 4.340 -0.000 0.000 0.215 221 Q C 1.736 177.771 176.000 0.058 0.000 0.977 221 Q CA 0.747 56.560 55.803 0.016 0.000 0.934 221 Q CB 0.058 28.774 28.738 -0.037 0.000 0.988 221 Q HN 0.711 nan 8.270 nan 0.000 0.521 222 A N -0.052 122.875 122.820 0.178 0.000 2.016 222 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 222 A C 1.103 178.544 177.584 -0.238 0.000 1.162 222 A CA 0.140 52.146 52.037 -0.052 0.000 0.662 222 A CB 0.203 19.105 19.000 -0.165 0.000 0.812 222 A HN 0.127 nan 8.150 nan 0.000 0.450 223 V N 1.608 121.337 119.914 -0.309 0.000 2.521 223 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 223 V C 0.548 176.576 176.094 -0.110 0.000 1.034 223 V CA 0.478 62.604 62.300 -0.290 0.000 1.045 223 V CB 0.544 32.197 31.823 -0.283 0.000 0.974 223 V HN 0.585 nan 8.190 nan 0.000 0.480 224 N N 3.025 121.696 118.700 -0.047 0.000 2.220 224 N HA 0.299 5.038 4.740 -0.000 0.000 0.195 224 N C -0.588 175.007 175.510 0.141 0.000 1.123 224 N CA 0.088 53.158 53.050 0.033 0.000 0.874 224 N CB 0.617 39.132 38.487 0.046 0.000 0.995 224 N HN 0.589 nan 8.380 nan 0.000 0.498 225 F N 0.554 120.477 119.950 -0.044 0.000 2.654 225 F HA 0.428 4.954 4.527 -0.000 0.000 0.314 225 F C -2.090 173.711 175.800 0.002 0.000 1.116 225 F CA -1.072 56.924 58.000 -0.008 0.000 1.017 225 F CB 1.124 40.130 39.000 0.012 0.000 1.285 225 F HN -0.298 nan 8.300 nan 0.000 0.448 226 I N 5.270 125.777 120.570 -0.104 0.000 2.389 226 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 226 I C -0.695 175.512 176.117 0.151 0.000 0.999 226 I CA -0.415 60.924 61.300 0.065 0.000 1.129 226 I CB 1.526 39.509 38.000 -0.028 0.000 1.288 226 I HN 0.450 nan 8.210 nan 0.000 0.444 227 N N 7.086 126.013 118.700 0.378 0.000 2.518 227 N HA 0.389 5.129 4.740 -0.000 0.000 0.254 227 N C -1.721 174.016 175.510 0.378 0.000 0.979 227 N CA -0.316 52.986 53.050 0.421 0.000 0.930 227 N CB 1.189 39.933 38.487 0.429 0.000 1.152 227 N HN 0.461 nan 8.380 nan 0.000 0.505 228 F N 1.773 121.819 119.950 0.161 0.000 2.576 228 F HA 0.553 5.080 4.527 -0.000 0.000 0.313 228 F C -0.922 174.964 175.800 0.144 0.000 1.078 228 F CA -0.352 57.733 58.000 0.143 0.000 0.921 228 F CB 1.947 41.011 39.000 0.106 0.000 1.232 228 F HN 0.105 nan 8.300 nan 0.000 0.459 229 T N 4.027 118.143 114.554 -0.730 0.000 2.881 229 T HA 0.775 5.125 4.350 -0.000 0.000 0.291 229 T C -0.255 173.758 174.700 -1.144 0.000 0.990 229 T CA -0.303 61.422 62.100 -0.624 0.000 0.976 229 T CB 1.136 69.895 68.868 -0.181 0.000 0.970 229 T HN 1.133 nan 8.240 nan 0.000 0.438 230 G N 1.748 110.020 108.800 -0.880 0.000 2.393 230 G HA2 0.496 4.456 3.960 -0.000 0.000 0.264 230 G HA3 0.496 4.456 3.960 -0.000 0.000 0.264 230 G C -0.567 174.366 174.900 0.056 0.000 1.221 230 G CA -0.294 44.558 45.100 -0.414 0.000 0.912 230 G HN 0.908 nan 8.290 nan 0.000 0.483 231 S N -0.580 115.252 115.700 0.219 0.000 2.579 231 S HA 0.388 4.858 4.470 -0.000 0.000 0.275 231 S C 1.302 176.040 174.600 0.230 0.000 1.345 231 S CA 1.093 59.386 58.200 0.155 0.000 1.031 231 S CB 1.249 64.507 63.200 0.095 0.000 0.892 231 S HN 0.776 nan 8.310 nan 0.000 0.529 232 T N 2.740 117.389 114.554 0.158 0.000 2.867 232 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 232 T C 2.061 176.809 174.700 0.080 0.000 1.057 232 T CA 1.454 63.639 62.100 0.142 0.000 1.136 232 T CB -0.985 67.959 68.868 0.126 0.000 0.874 232 T HN 0.863 nan 8.240 nan 0.000 0.466 233 G N 1.489 110.323 108.800 0.057 0.000 2.421 233 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.216 233 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.216 233 G C 1.477 176.377 174.900 -0.001 0.000 1.171 233 G CA 0.508 45.619 45.100 0.018 0.000 0.775 233 G HN 0.506 nan 8.290 nan 0.000 0.543 234 I N 1.179 121.762 120.570 0.021 0.000 2.439 234 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 234 I C 3.002 178.981 176.117 -0.229 0.000 1.139 234 I CA 0.679 61.933 61.300 -0.077 0.000 1.438 234 I CB -0.295 37.702 38.000 -0.005 0.000 1.085 234 I HN 0.239 nan 8.210 nan 0.000 0.427 235 G N 0.522 109.275 108.800 -0.078 0.000 2.418 235 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 235 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 235 G C 1.563 176.413 174.900 -0.083 0.000 1.158 235 G CA 0.404 45.459 45.100 -0.077 0.000 0.771 235 G HN 0.270 nan 8.290 nan 0.000 0.545 236 E N 0.246 120.418 120.200 -0.046 0.000 2.077 236 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 236 E C 2.484 179.040 176.600 -0.074 0.000 0.989 236 E CA 0.450 56.821 56.400 -0.049 0.000 0.800 236 E CB -0.251 29.427 29.700 -0.035 0.000 0.746 236 E HN 0.382 nan 8.360 nan 0.000 0.452 237 R N 0.629 121.075 120.500 -0.090 0.000 2.091 237 R HA -0.104 4.235 4.340 -0.000 0.000 0.238 237 R C 2.484 178.712 176.300 -0.120 0.000 1.136 237 R CA 1.039 57.082 56.100 -0.094 0.000 0.959 237 R CB -0.238 30.006 30.300 -0.094 0.000 0.856 237 R HN 0.147 nan 8.270 nan 0.000 0.437 238 I N -0.294 120.167 120.570 -0.181 0.000 2.226 238 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 238 I C 2.446 178.482 176.117 -0.135 0.000 1.100 238 I CA 1.349 62.533 61.300 -0.195 0.000 1.374 238 I CB -0.652 37.155 38.000 -0.322 0.000 1.057 238 I HN 0.385 nan 8.210 nan 0.000 0.413 239 G N 1.348 110.081 108.800 -0.113 0.000 2.440 239 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 239 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 239 G C 1.732 176.586 174.900 -0.077 0.000 1.154 239 G CA 0.656 45.705 45.100 -0.086 0.000 0.767 239 G HN 0.225 nan 8.290 nan 0.000 0.552 240 K N 0.326 120.683 120.400 -0.072 0.000 2.001 240 K HA 0.095 4.415 4.320 -0.000 0.000 0.208 240 K C 2.551 179.113 176.600 -0.064 0.000 1.048 240 K CA 0.895 57.145 56.287 -0.061 0.000 0.932 240 K CB -0.697 31.770 32.500 -0.054 0.000 0.715 240 K HN 0.361 nan 8.250 nan 0.000 0.437 241 M N 0.832 120.389 119.600 -0.071 0.000 2.358 241 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 241 M C 2.228 178.484 176.300 -0.073 0.000 1.064 241 M CA 1.322 56.581 55.300 -0.069 0.000 1.093 241 M CB -0.464 32.094 32.600 -0.071 0.000 1.401 241 M HN 0.122 nan 8.290 nan 0.000 0.440 242 A N 0.399 123.168 122.820 -0.085 0.000 2.067 242 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 242 A C 1.773 179.310 177.584 -0.078 0.000 1.158 242 A CA 1.338 53.320 52.037 -0.092 0.000 0.661 242 A CB -0.905 18.024 19.000 -0.118 0.000 0.801 242 A HN 0.599 nan 8.150 nan 0.000 0.452 243 G N 0.117 108.877 108.800 -0.067 0.000 2.574 243 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.301 243 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.301 243 G C 0.870 175.738 174.900 -0.055 0.000 1.166 243 G CA 0.956 46.022 45.100 -0.055 0.000 0.971 243 G HN 1.094 nan 8.290 nan 0.000 0.542 244 M N 0.113 119.683 119.600 -0.049 0.000 2.404 244 M HA 0.494 4.973 4.480 -0.000 0.000 0.271 244 M C 0.820 177.090 176.300 -0.051 0.000 1.128 244 M CA -0.145 55.128 55.300 -0.044 0.000 0.982 244 M CB 0.408 32.989 32.600 -0.031 0.000 1.445 244 M HN 0.263 nan 8.290 nan 0.000 0.495 245 R N 3.125 123.585 120.500 -0.067 0.000 2.539 245 R HA 0.367 4.706 4.340 -0.000 0.000 0.275 245 R C -2.219 173.996 176.300 -0.141 0.000 1.077 245 R CA -1.444 54.608 56.100 -0.080 0.000 1.097 245 R CB 0.085 30.336 30.300 -0.082 0.000 1.018 245 R HN 0.103 nan 8.270 nan 0.000 0.483 246 P HA 0.075 nan 4.420 nan 0.000 0.271 246 P C -0.578 176.249 177.300 -0.789 0.000 1.216 246 P CA 0.252 63.164 63.100 -0.313 0.000 0.776 246 P CB 0.584 32.232 31.700 -0.086 0.000 0.881 247 I N -0.716 119.454 120.570 -0.667 0.000 3.074 247 I HA 0.758 4.927 4.170 -0.000 0.000 0.310 247 I C -1.059 174.853 176.117 -0.341 0.000 1.153 247 I CA -1.839 59.067 61.300 -0.657 0.000 0.993 247 I CB 2.454 40.286 38.000 -0.281 0.000 1.237 247 I HN 0.182 nan 8.210 nan 0.000 0.443 248 M N 4.601 124.147 119.600 -0.090 0.000 2.213 248 M HA 0.630 5.110 4.480 -0.000 0.000 0.286 248 M C -2.311 174.102 176.300 0.189 0.000 1.008 248 M CA -0.147 55.252 55.300 0.165 0.000 0.937 248 M CB 1.778 34.618 32.600 0.401 0.000 1.600 248 M HN 0.631 nan 8.290 nan 0.000 0.450 249 L N 4.203 125.526 121.223 0.168 0.000 2.385 249 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 249 L C -0.741 176.241 176.870 0.187 0.000 0.990 249 L CA -0.579 54.398 54.840 0.228 0.000 0.821 249 L CB 2.289 44.466 42.059 0.197 0.000 1.279 249 L HN 0.655 nan 8.230 nan 0.000 0.412 250 E N 4.711 125.030 120.200 0.198 0.000 2.207 250 E HA 0.494 4.844 4.350 -0.000 0.000 0.250 250 E C -0.831 175.855 176.600 0.142 0.000 0.890 250 E CA -0.294 56.207 56.400 0.167 0.000 0.749 250 E CB 1.744 31.578 29.700 0.223 0.000 1.193 250 E HN 0.438 nan 8.360 nan 0.000 0.423 251 L N 0.528 121.847 121.223 0.160 0.000 2.693 251 L HA 0.590 4.929 4.340 -0.000 0.000 0.253 251 L C 1.279 178.246 176.870 0.163 0.000 1.155 251 L CA -1.121 53.824 54.840 0.176 0.000 1.026 251 L CB 0.073 42.259 42.059 0.212 0.000 1.817 251 L HN 0.469 nan 8.230 nan 0.000 0.556 252 G N -1.348 107.567 108.800 0.192 0.000 2.647 252 G HA2 0.442 4.402 3.960 -0.000 0.000 0.271 252 G HA3 0.442 4.402 3.960 -0.000 0.000 0.271 252 G C -0.371 174.486 174.900 -0.071 0.000 1.300 252 G CA 0.351 45.478 45.100 0.044 0.000 0.997 252 G HN 0.827 nan 8.290 nan 0.000 0.533 253 G N -1.846 106.698 108.800 -0.428 0.000 2.698 253 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 253 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 253 G C -1.104 173.531 174.900 -0.443 0.000 1.437 253 G CA -0.583 44.323 45.100 -0.324 0.000 0.852 253 G HN 0.605 nan 8.290 nan 0.000 0.499 254 K N 1.091 121.380 120.400 -0.186 0.000 3.301 254 K HA 0.284 4.604 4.320 -0.000 0.000 0.170 254 K C -0.681 175.933 176.600 0.025 0.000 1.061 254 K CA -0.516 55.735 56.287 -0.059 0.000 0.807 254 K CB -0.034 32.518 32.500 0.087 0.000 0.889 254 K HN 0.414 nan 8.250 nan 0.000 0.564 255 D N 1.269 121.677 120.400 0.013 0.000 2.531 255 D HA -0.049 4.591 4.640 -0.000 0.000 0.239 255 D C -0.012 176.303 176.300 0.025 0.000 1.144 255 D CA 0.641 54.660 54.000 0.032 0.000 0.869 255 D CB 0.854 41.675 40.800 0.036 0.000 1.160 255 D HN 0.460 nan 8.370 nan 0.000 0.484 256 S N 0.397 116.117 115.700 0.034 0.000 2.578 256 S HA 0.703 5.172 4.470 -0.000 0.000 0.283 256 S C -0.301 174.332 174.600 0.054 0.000 1.195 256 S CA -1.073 57.144 58.200 0.029 0.000 1.050 256 S CB 1.996 65.211 63.200 0.024 0.000 1.012 256 S HN 0.451 nan 8.310 nan 0.000 0.511 257 A N 3.369 126.237 122.820 0.080 0.000 2.328 257 A HA 0.593 4.913 4.320 -0.000 0.000 0.318 257 A C -0.210 177.471 177.584 0.163 0.000 1.347 257 A CA -0.789 51.356 52.037 0.180 0.000 0.842 257 A CB -0.178 18.972 19.000 0.250 0.000 1.148 257 A HN 0.885 nan 8.150 nan 0.000 0.499 258 I N 3.139 123.793 120.570 0.139 0.000 2.379 258 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 258 I C -0.496 175.729 176.117 0.179 0.000 1.063 258 I CA -0.227 61.137 61.300 0.105 0.000 1.351 258 I CB 1.309 39.336 38.000 0.044 0.000 1.410 258 I HN 0.283 nan 8.210 nan 0.000 0.505 259 V N 7.969 127.966 119.914 0.138 0.000 2.328 259 V HA 0.369 4.488 4.120 -0.000 0.000 0.278 259 V C 0.328 176.473 176.094 0.085 0.000 1.021 259 V CA -0.535 61.847 62.300 0.136 0.000 0.838 259 V CB 1.121 32.975 31.823 0.050 0.000 0.999 259 V HN 0.512 nan 8.190 nan 0.000 0.447 260 L N 3.058 124.338 121.223 0.095 0.000 2.416 260 L HA 0.447 4.786 4.340 -0.000 0.000 0.262 260 L C 1.562 178.467 176.870 0.058 0.000 1.093 260 L CA -0.532 54.347 54.840 0.065 0.000 0.801 260 L CB 0.963 43.058 42.059 0.060 0.000 1.191 260 L HN 0.596 nan 8.230 nan 0.000 0.459 261 E N 0.602 120.830 120.200 0.046 0.000 2.209 261 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 261 E C 0.491 177.118 176.600 0.045 0.000 0.993 261 E CA 1.346 57.769 56.400 0.039 0.000 0.819 261 E CB -0.025 29.695 29.700 0.033 0.000 0.745 261 E HN 0.652 nan 8.360 nan 0.000 0.477 262 D N 0.111 120.545 120.400 0.057 0.000 2.342 262 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 262 D C 0.234 176.583 176.300 0.082 0.000 1.101 262 D CA -0.144 53.895 54.000 0.065 0.000 0.837 262 D CB -0.080 40.762 40.800 0.070 0.000 0.938 262 D HN -0.004 nan 8.370 nan 0.000 0.508 263 A N 0.604 123.476 122.820 0.086 0.000 2.407 263 A HA 0.184 4.504 4.320 -0.000 0.000 0.248 263 A C 0.202 177.834 177.584 0.081 0.000 1.082 263 A CA -0.365 51.739 52.037 0.112 0.000 0.785 263 A CB 0.323 19.399 19.000 0.127 0.000 1.020 263 A HN 0.112 nan 8.150 nan 0.000 0.489 264 D N 2.410 122.870 120.400 0.100 0.000 2.402 264 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 264 D C 1.088 177.399 176.300 0.018 0.000 1.226 264 D CA -0.035 54.005 54.000 0.066 0.000 0.918 264 D CB 0.102 40.957 40.800 0.092 0.000 1.043 264 D HN 0.453 nan 8.370 nan 0.000 0.506 265 L N 2.669 123.889 121.223 -0.006 0.000 2.079 265 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 265 L C 2.177 179.009 176.870 -0.064 0.000 1.081 265 L CA 1.043 55.855 54.840 -0.047 0.000 0.752 265 L CB -0.306 41.735 42.059 -0.031 0.000 0.896 265 L HN 0.380 nan 8.230 nan 0.000 0.433 266 E N 0.940 121.121 120.200 -0.032 0.000 2.047 266 E HA -0.227 4.122 4.350 -0.000 0.000 0.191 266 E C 2.142 178.720 176.600 -0.036 0.000 0.987 266 E CA 1.211 57.593 56.400 -0.030 0.000 0.799 266 E CB -0.293 29.401 29.700 -0.009 0.000 0.752 266 E HN 0.407 nan 8.360 nan 0.000 0.449 267 L N -0.065 121.149 121.223 -0.014 0.000 2.046 267 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 267 L C 2.080 178.910 176.870 -0.066 0.000 1.077 267 L CA 1.970 56.817 54.840 0.012 0.000 0.747 267 L CB -0.562 41.545 42.059 0.080 0.000 0.896 267 L HN 0.180 nan 8.230 nan 0.000 0.432 268 T N 0.146 114.576 114.554 -0.208 0.000 2.708 268 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 268 T C 1.926 176.333 174.700 -0.489 0.000 1.037 268 T CA 1.307 62.995 62.100 -0.686 0.000 1.146 268 T CB -0.424 68.038 68.868 -0.677 0.000 0.865 268 T HN 0.572 nan 8.240 nan 0.000 0.435 269 A N 1.732 124.403 122.820 -0.247 0.000 1.877 269 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 269 A C 2.189 179.720 177.584 -0.088 0.000 1.186 269 A CA 2.155 54.105 52.037 -0.145 0.000 0.620 269 A CB -0.566 18.383 19.000 -0.086 0.000 0.822 269 A HN 0.401 nan 8.150 nan 0.000 0.443 270 K N 0.593 120.955 120.400 -0.064 0.000 2.032 270 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 270 K C 1.843 178.446 176.600 0.005 0.000 1.048 270 K CA 2.062 58.340 56.287 -0.015 0.000 0.927 270 K CB -0.435 32.065 32.500 0.001 0.000 0.712 270 K HN 0.538 nan 8.250 nan 0.000 0.441 271 N N 0.216 118.916 118.700 0.001 0.000 2.120 271 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 271 N C 1.905 177.450 175.510 0.057 0.000 1.024 271 N CA 1.688 54.781 53.050 0.073 0.000 0.852 271 N CB -0.116 38.514 38.487 0.237 0.000 1.003 271 N HN 0.233 nan 8.380 nan 0.000 0.424 272 I N 1.361 121.914 120.570 -0.029 0.000 2.163 272 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 272 I C 2.192 178.339 176.117 0.051 0.000 1.085 272 I CA 0.796 62.090 61.300 -0.010 0.000 1.347 272 I CB -0.166 37.785 38.000 -0.082 0.000 1.044 272 I HN 0.086 nan 8.210 nan 0.000 0.408 273 I N 1.040 121.666 120.570 0.093 0.000 2.142 273 I HA -0.288 3.881 4.170 -0.000 0.000 0.240 273 I C 2.889 179.138 176.117 0.219 0.000 1.078 273 I CA 1.845 63.280 61.300 0.225 0.000 1.343 273 I CB -1.452 36.627 38.000 0.130 0.000 1.046 273 I HN 0.198 nan 8.210 nan 0.000 0.405 274 A N 0.871 123.760 122.820 0.115 0.000 1.865 274 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 274 A C 2.497 180.126 177.584 0.074 0.000 1.191 274 A CA 2.153 54.244 52.037 0.090 0.000 0.623 274 A CB -1.415 17.619 19.000 0.056 0.000 0.826 274 A HN 0.445 nan 8.150 nan 0.000 0.444 275 G N -0.909 107.918 108.800 0.046 0.000 2.402 275 G HA2 0.061 4.021 3.960 -0.000 0.000 0.216 275 G HA3 0.061 4.021 3.960 -0.000 0.000 0.216 275 G C 1.734 176.607 174.900 -0.045 0.000 1.162 275 G CA 1.422 46.526 45.100 0.007 0.000 0.777 275 G HN 0.815 nan 8.290 nan 0.000 0.539 276 A N 0.187 122.945 122.820 -0.103 0.000 1.898 276 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 276 A C 1.885 179.168 177.584 -0.502 0.000 1.181 276 A CA 1.045 52.870 52.037 -0.355 0.000 0.620 276 A CB -0.332 18.335 19.000 -0.555 0.000 0.819 276 A HN 0.315 nan 8.150 nan 0.000 0.442 277 F N 0.206 120.154 119.950 -0.003 0.000 2.695 277 F HA 0.295 4.822 4.527 -0.000 0.000 0.303 277 F C 1.606 177.414 175.800 0.013 0.000 1.091 277 F CA -0.402 57.596 58.000 -0.003 0.000 1.300 277 F CB -0.211 38.788 39.000 -0.003 0.000 1.071 277 F HN 0.178 nan 8.300 nan 0.000 0.578 278 G N -0.501 108.382 108.800 0.137 0.000 2.272 278 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.247 278 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.247 278 G C -0.072 174.934 174.900 0.177 0.000 1.272 278 G CA 0.048 45.229 45.100 0.135 0.000 0.921 278 G HN 0.424 nan 8.290 nan 0.000 0.495 279 Y N 1.882 122.192 120.300 0.017 0.000 3.389 279 Y HA -0.329 4.221 4.550 -0.000 0.000 0.213 279 Y C 1.276 177.171 175.900 -0.009 0.000 1.272 279 Y CA 0.663 58.754 58.100 -0.014 0.000 1.444 279 Y CB -1.919 36.501 38.460 -0.066 0.000 1.445 279 Y HN 1.220 nan 8.280 nan 0.000 0.583 280 S N -1.663 114.087 115.700 0.083 0.000 3.587 280 S HA -0.113 4.357 4.470 -0.000 0.000 0.337 280 S C 1.613 176.174 174.600 -0.066 0.000 1.119 280 S CA 1.516 59.734 58.200 0.030 0.000 0.976 280 S CB -1.693 61.493 63.200 -0.024 0.000 0.922 280 S HN 2.395 nan 8.310 nan 0.000 0.503 281 G N 0.148 108.890 108.800 -0.097 0.000 2.162 281 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 281 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 281 G C -0.022 174.638 174.900 -0.401 0.000 0.976 281 G CA 0.543 45.521 45.100 -0.202 0.000 0.655 281 G HN 0.701 nan 8.290 nan 0.000 0.533 282 Q N 0.241 119.703 119.800 -0.564 0.000 2.938 282 Q HA 0.317 4.657 4.340 -0.000 0.000 0.343 282 Q C 0.656 176.055 176.000 -1.001 0.000 1.185 282 Q CA 0.168 55.310 55.803 -1.102 0.000 0.939 282 Q CB 0.146 28.345 28.738 -0.898 0.000 1.480 282 Q HN 0.531 nan 8.270 nan 0.000 0.442 283 R N -0.831 119.235 120.500 -0.722 0.000 2.621 283 R HA 0.304 4.644 4.340 -0.000 0.000 0.284 283 R C 0.040 176.325 176.300 -0.024 0.000 0.998 283 R CA -0.662 55.324 56.100 -0.190 0.000 0.895 283 R CB 1.158 31.463 30.300 0.008 0.000 1.195 283 R HN 0.220 nan 8.270 nan 0.000 0.450 284 C N 0.532 119.952 119.300 0.199 0.000 2.453 284 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 284 C C 1.103 176.183 174.990 0.151 0.000 1.262 284 C CA 0.793 59.968 59.018 0.261 0.000 1.718 284 C CB -0.242 27.658 27.740 0.266 0.000 2.031 284 C HN 0.672 nan 8.230 nan 0.000 0.480 285 T N 1.767 116.398 114.554 0.129 0.000 2.747 285 T HA 0.577 4.927 4.350 -0.000 0.000 0.301 285 T C -0.239 174.484 174.700 0.038 0.000 0.952 285 T CA 0.408 62.577 62.100 0.115 0.000 0.983 285 T CB 0.293 69.255 68.868 0.158 0.000 0.930 285 T HN 0.598 nan 8.240 nan 0.000 0.494 286 A N 2.779 125.612 122.820 0.021 0.000 2.583 286 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 286 A C -0.611 176.958 177.584 -0.025 0.000 1.055 286 A CA -0.838 51.188 52.037 -0.019 0.000 0.714 286 A CB 0.854 19.821 19.000 -0.054 0.000 1.277 286 A HN 0.517 nan 8.150 nan 0.000 0.406 287 V N 3.125 123.020 119.914 -0.032 0.000 2.434 287 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 287 V C 1.017 177.064 176.094 -0.078 0.000 1.005 287 V CA 0.964 63.248 62.300 -0.027 0.000 1.089 287 V CB 0.213 32.031 31.823 -0.008 0.000 0.978 287 V HN 0.877 nan 8.190 nan 0.000 0.474 288 K N 4.999 125.365 120.400 -0.056 0.000 2.374 288 K HA 0.260 4.580 4.320 -0.000 0.000 0.202 288 K C 0.329 176.887 176.600 -0.070 0.000 1.040 288 K CA -0.130 56.113 56.287 -0.074 0.000 1.085 288 K CB 0.610 33.081 32.500 -0.050 0.000 0.873 288 K HN 0.798 nan 8.250 nan 0.000 0.539 289 R N -0.738 119.728 120.500 -0.057 0.000 2.579 289 R HA 0.300 4.640 4.340 -0.000 0.000 0.260 289 R C -1.439 174.839 176.300 -0.037 0.000 1.103 289 R CA -0.744 55.316 56.100 -0.066 0.000 0.942 289 R CB 0.955 31.189 30.300 -0.109 0.000 1.251 289 R HN -0.242 nan 8.270 nan 0.000 0.450 290 V N 4.341 124.234 119.914 -0.034 0.000 2.347 290 V HA 0.356 4.476 4.120 -0.000 0.000 0.280 290 V C -0.033 176.052 176.094 -0.016 0.000 1.021 290 V CA -0.692 61.602 62.300 -0.011 0.000 0.847 290 V CB 1.389 33.203 31.823 -0.014 0.000 0.990 290 V HN 0.575 nan 8.190 nan 0.000 0.444 291 L N 6.163 127.388 121.223 0.002 0.000 2.321 291 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 291 L C -0.301 176.580 176.870 0.017 0.000 1.050 291 L CA -0.317 54.523 54.840 -0.001 0.000 0.893 291 L CB 1.335 43.395 42.059 0.002 0.000 1.272 291 L HN 0.455 nan 8.230 nan 0.000 0.435 292 V N 4.672 124.591 119.914 0.009 0.000 2.483 292 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 292 V C 0.470 176.572 176.094 0.014 0.000 1.035 292 V CA -0.661 61.647 62.300 0.013 0.000 0.896 292 V CB 1.859 33.682 31.823 0.001 0.000 0.986 292 V HN 0.558 nan 8.190 nan 0.000 0.447 293 M N 4.122 123.734 119.600 0.020 0.000 2.269 293 M HA 0.102 4.582 4.480 -0.000 0.000 0.350 293 M C 1.288 177.597 176.300 0.014 0.000 1.429 293 M CA 0.404 55.716 55.300 0.019 0.000 1.063 293 M CB 0.382 32.997 32.600 0.025 0.000 1.841 293 M HN 0.959 nan 8.290 nan 0.000 0.455 294 E N 2.868 123.076 120.200 0.013 0.000 2.108 294 E HA -0.227 4.123 4.350 -0.000 0.000 0.203 294 E C 1.665 178.271 176.600 0.010 0.000 1.022 294 E CA 2.704 59.110 56.400 0.011 0.000 0.823 294 E CB -0.017 29.690 29.700 0.012 0.000 0.744 294 E HN 0.775 nan 8.360 nan 0.000 0.456 295 S N -0.775 114.933 115.700 0.012 0.000 2.419 295 S HA -0.177 4.292 4.470 -0.000 0.000 0.235 295 S C 1.891 176.497 174.600 0.009 0.000 1.019 295 S CA 1.493 59.700 58.200 0.011 0.000 0.982 295 S CB -0.569 62.640 63.200 0.014 0.000 0.789 295 S HN 0.384 nan 8.310 nan 0.000 0.490 296 V N -2.574 117.345 119.914 0.009 0.000 3.528 296 V HA 0.710 4.830 4.120 -0.000 0.000 0.294 296 V C 2.191 178.284 176.094 -0.002 0.000 1.404 296 V CA 0.059 62.362 62.300 0.005 0.000 1.065 296 V CB -0.725 31.102 31.823 0.007 0.000 0.904 296 V HN 0.436 nan 8.190 nan 0.000 0.435 297 A N 1.438 124.258 122.820 0.000 0.000 1.873 297 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 297 A C 1.894 179.475 177.584 -0.005 0.000 1.193 297 A CA 2.526 54.562 52.037 -0.003 0.000 0.629 297 A CB -0.866 18.136 19.000 0.002 0.000 0.826 297 A HN 0.528 nan 8.150 nan 0.000 0.447 298 D N -0.814 119.584 120.400 -0.002 0.000 2.116 298 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 298 D C 1.907 178.202 176.300 -0.008 0.000 0.998 298 D CA 1.642 55.639 54.000 -0.004 0.000 0.836 298 D CB -0.424 40.375 40.800 -0.001 0.000 0.951 298 D HN 0.742 nan 8.370 nan 0.000 0.449 299 E N -0.225 119.970 120.200 -0.009 0.000 2.077 299 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 299 E C 2.139 178.727 176.600 -0.020 0.000 0.989 299 E CA 0.447 56.840 56.400 -0.012 0.000 0.800 299 E CB -0.081 29.613 29.700 -0.009 0.000 0.746 299 E HN 0.082 nan 8.360 nan 0.000 0.452 300 L N 0.402 121.610 121.223 -0.025 0.000 2.017 300 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 300 L C 2.280 179.130 176.870 -0.033 0.000 1.073 300 L CA 1.322 56.138 54.840 -0.039 0.000 0.745 300 L CB -0.467 41.562 42.059 -0.050 0.000 0.894 300 L HN 0.033 nan 8.230 nan 0.000 0.432 301 V N -0.060 119.841 119.914 -0.022 0.000 2.332 301 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 301 V C 2.667 178.750 176.094 -0.018 0.000 1.055 301 V CA 1.908 64.199 62.300 -0.015 0.000 1.038 301 V CB -0.730 31.089 31.823 -0.007 0.000 0.651 301 V HN 0.588 nan 8.190 nan 0.000 0.450 302 E N 0.763 120.951 120.200 -0.019 0.000 2.077 302 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 302 E C 2.129 178.713 176.600 -0.026 0.000 0.989 302 E CA 1.695 58.082 56.400 -0.022 0.000 0.800 302 E CB -0.285 29.403 29.700 -0.019 0.000 0.746 302 E HN 0.559 nan 8.360 nan 0.000 0.452 303 K N -0.080 120.304 120.400 -0.027 0.000 2.026 303 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 303 K C 2.306 178.888 176.600 -0.031 0.000 1.048 303 K CA 1.694 57.963 56.287 -0.031 0.000 0.929 303 K CB -0.285 32.194 32.500 -0.036 0.000 0.713 303 K HN 0.219 nan 8.250 nan 0.000 0.439 304 I N 0.702 121.257 120.570 -0.026 0.000 2.286 304 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 304 I C 2.707 178.812 176.117 -0.019 0.000 1.115 304 I CA 1.001 62.296 61.300 -0.009 0.000 1.392 304 I CB -0.276 37.731 38.000 0.011 0.000 1.065 304 I HN 0.196 nan 8.210 nan 0.000 0.418 305 R N 1.270 121.752 120.500 -0.029 0.000 2.082 305 R HA -0.270 4.070 4.340 -0.000 0.000 0.234 305 R C 2.279 178.540 176.300 -0.064 0.000 1.136 305 R CA 2.312 58.384 56.100 -0.048 0.000 0.935 305 R CB -0.324 29.950 30.300 -0.044 0.000 0.842 305 R HN 0.375 nan 8.270 nan 0.000 0.430 306 E N 0.359 120.527 120.200 -0.053 0.000 2.085 306 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 306 E C 1.775 178.334 176.600 -0.068 0.000 0.994 306 E CA 1.485 57.852 56.400 -0.056 0.000 0.801 306 E CB 0.126 29.801 29.700 -0.042 0.000 0.743 306 E HN 0.334 nan 8.360 nan 0.000 0.453 307 K N -0.070 120.291 120.400 -0.065 0.000 2.148 307 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 307 K C 2.097 178.616 176.600 -0.134 0.000 1.050 307 K CA 1.011 57.253 56.287 -0.074 0.000 0.942 307 K CB 0.108 32.581 32.500 -0.046 0.000 0.724 307 K HN 0.057 nan 8.250 nan 0.000 0.446 308 V N 1.718 121.529 119.914 -0.172 0.000 2.358 308 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 308 V C 2.033 177.972 176.094 -0.257 0.000 1.047 308 V CA 1.513 63.621 62.300 -0.319 0.000 1.035 308 V CB -0.306 31.343 31.823 -0.289 0.000 0.658 308 V HN 0.281 nan 8.190 nan 0.000 0.452 309 L N -0.056 121.068 121.223 -0.164 0.000 2.376 309 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 309 L C 2.320 179.125 176.870 -0.107 0.000 1.133 309 L CA 1.003 55.768 54.840 -0.126 0.000 0.816 309 L CB -0.481 41.522 42.059 -0.093 0.000 0.933 309 L HN 0.336 nan 8.230 nan 0.000 0.449 310 A N -0.535 122.220 122.820 -0.108 0.000 2.218 310 A HA 0.205 4.524 4.320 -0.000 0.000 0.209 310 A C 1.008 178.538 177.584 -0.088 0.000 1.168 310 A CA -0.173 51.815 52.037 -0.082 0.000 0.804 310 A CB -0.144 18.817 19.000 -0.065 0.000 0.834 310 A HN 0.209 nan 8.150 nan 0.000 0.482 311 L N 1.926 123.070 121.223 -0.132 0.000 2.453 311 L HA 0.160 4.499 4.340 -0.000 0.000 0.272 311 L C 0.880 177.697 176.870 -0.088 0.000 1.182 311 L CA -0.272 54.491 54.840 -0.129 0.000 0.858 311 L CB 0.744 42.665 42.059 -0.230 0.000 1.120 311 L HN 0.367 nan 8.230 nan 0.000 0.474 312 T N 1.305 115.829 114.554 -0.051 0.000 2.869 312 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 312 T C -0.265 174.422 174.700 -0.022 0.000 0.987 312 T CA -0.556 61.526 62.100 -0.030 0.000 1.109 312 T CB 0.865 69.726 68.868 -0.011 0.000 0.932 312 T HN 0.337 nan 8.240 nan 0.000 0.518 313 I N 2.383 122.943 120.570 -0.018 0.000 2.466 313 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 313 I C 0.758 176.877 176.117 0.005 0.000 1.026 313 I CA -0.513 60.783 61.300 -0.008 0.000 1.078 313 I CB 1.622 39.610 38.000 -0.020 0.000 1.249 313 I HN 1.088 nan 8.210 nan 0.000 0.429 314 G N 5.104 113.915 108.800 0.019 0.000 2.452 314 G HA2 0.065 4.025 3.960 -0.000 0.000 0.224 314 G HA3 0.065 4.025 3.960 -0.000 0.000 0.224 314 G C -1.565 173.356 174.900 0.036 0.000 1.208 314 G CA -0.739 44.375 45.100 0.022 0.000 0.946 314 G HN 0.412 nan 8.290 nan 0.000 0.481 315 N N 1.278 119.999 118.700 0.034 0.000 2.513 315 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 315 N C -1.709 173.834 175.510 0.055 0.000 1.189 315 N CA -1.134 51.942 53.050 0.043 0.000 0.975 315 N CB 1.698 40.205 38.487 0.033 0.000 1.157 315 N HN 0.013 nan 8.380 nan 0.000 0.465 316 P HA -0.172 nan 4.420 nan 0.000 0.216 316 P C 1.168 178.521 177.300 0.088 0.000 1.150 316 P CA 1.377 64.528 63.100 0.084 0.000 0.843 316 P CB 0.218 31.973 31.700 0.091 0.000 0.787 317 E N -0.566 119.670 120.200 0.060 0.000 2.409 317 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 317 E C 0.400 177.016 176.600 0.027 0.000 1.024 317 E CA 1.155 57.573 56.400 0.030 0.000 0.861 317 E CB -0.788 28.903 29.700 -0.014 0.000 0.788 317 E HN 0.287 nan 8.360 nan 0.000 0.521 318 D N 1.405 121.828 120.400 0.038 0.000 2.369 318 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 318 D C -0.306 176.021 176.300 0.044 0.000 1.077 318 D CA 0.034 54.053 54.000 0.031 0.000 0.842 318 D CB 0.085 40.898 40.800 0.021 0.000 0.947 318 D HN 0.066 nan 8.370 nan 0.000 0.509 319 D N 0.506 120.945 120.400 0.065 0.000 2.772 319 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 319 D C 0.201 176.529 176.300 0.047 0.000 1.143 319 D CA 0.719 54.758 54.000 0.064 0.000 0.700 319 D CB -1.332 39.507 40.800 0.065 0.000 1.076 319 D HN 0.287 nan 8.370 nan 0.000 0.430 320 A N 0.343 123.191 122.820 0.047 0.000 2.445 320 A HA 0.140 4.460 4.320 -0.000 0.000 0.242 320 A C 1.384 178.998 177.584 0.050 0.000 1.075 320 A CA -0.002 52.058 52.037 0.038 0.000 0.777 320 A CB 0.599 19.621 19.000 0.036 0.000 1.013 320 A HN 0.015 nan 8.150 nan 0.000 0.493 321 D N 0.410 120.832 120.400 0.037 0.000 2.097 321 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 321 D C 0.468 176.815 176.300 0.079 0.000 0.989 321 D CA 1.431 55.462 54.000 0.052 0.000 0.827 321 D CB -0.052 40.760 40.800 0.021 0.000 0.966 321 D HN 0.384 nan 8.370 nan 0.000 0.456 322 I N 2.016 122.618 120.570 0.054 0.000 2.328 322 I HA 0.148 4.317 4.170 -0.000 0.000 0.287 322 I C 0.623 176.779 176.117 0.064 0.000 1.012 322 I CA -0.227 61.112 61.300 0.065 0.000 1.195 322 I CB 0.838 38.857 38.000 0.031 0.000 1.350 322 I HN -0.155 nan 8.210 nan 0.000 0.464 323 T N 4.278 118.884 114.554 0.087 0.000 2.949 323 T HA 0.661 5.011 4.350 -0.000 0.000 0.287 323 T C -2.797 171.943 174.700 0.066 0.000 1.034 323 T CA -2.376 59.776 62.100 0.087 0.000 1.018 323 T CB 1.708 70.656 68.868 0.134 0.000 1.135 323 T HN 0.149 nan 8.240 nan 0.000 0.532 324 P HA 0.208 nan 4.420 nan 0.000 0.268 324 P C -0.117 177.203 177.300 0.033 0.000 1.205 324 P CA -0.357 62.769 63.100 0.043 0.000 0.771 324 P CB 0.283 32.009 31.700 0.043 0.000 0.858 325 L N 3.006 124.236 121.223 0.013 0.000 2.476 325 L HA 0.019 4.359 4.340 -0.000 0.000 0.264 325 L C 2.078 178.932 176.870 -0.028 0.000 1.224 325 L CA -0.281 54.551 54.840 -0.014 0.000 0.821 325 L CB -0.087 41.975 42.059 0.005 0.000 1.101 325 L HN 0.372 nan 8.230 nan 0.000 0.488 326 I N 0.437 120.953 120.570 -0.091 0.000 2.185 326 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 326 I C 0.599 176.633 176.117 -0.139 0.000 1.088 326 I CA 1.781 62.970 61.300 -0.185 0.000 1.347 326 I CB -0.282 37.305 38.000 -0.688 0.000 1.041 326 I HN 0.912 nan 8.210 nan 0.000 0.415 327 D N -4.454 115.876 120.400 -0.117 0.000 2.643 327 D HA 0.194 4.834 4.640 -0.000 0.000 0.283 327 D C 0.601 176.884 176.300 -0.030 0.000 1.242 327 D CA -0.060 53.900 54.000 -0.067 0.000 0.863 327 D CB 0.292 41.041 40.800 -0.085 0.000 1.382 327 D HN -0.189 nan 8.370 nan 0.000 0.444 328 T N -0.602 113.942 114.554 -0.017 0.000 2.708 328 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 328 T C 1.534 176.244 174.700 0.016 0.000 1.037 328 T CA 1.772 63.872 62.100 0.001 0.000 1.146 328 T CB -0.247 68.619 68.868 -0.004 0.000 0.865 328 T HN 0.517 nan 8.240 nan 0.000 0.435 329 K N 0.896 121.300 120.400 0.007 0.000 2.103 329 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 329 K C 2.470 179.106 176.600 0.061 0.000 1.048 329 K CA 1.498 57.799 56.287 0.023 0.000 0.930 329 K CB -0.151 32.346 32.500 -0.005 0.000 0.716 329 K HN 0.192 nan 8.250 nan 0.000 0.444 330 S N 0.416 116.141 115.700 0.042 0.000 2.355 330 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 330 S C 2.031 176.722 174.600 0.152 0.000 1.031 330 S CA 1.075 59.337 58.200 0.103 0.000 0.993 330 S CB -0.211 63.017 63.200 0.046 0.000 0.859 330 S HN 0.530 nan 8.310 nan 0.000 0.453 331 A N 1.967 124.838 122.820 0.085 0.000 1.933 331 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 331 A C 1.767 179.398 177.584 0.079 0.000 1.175 331 A CA 1.669 53.750 52.037 0.074 0.000 0.628 331 A CB -0.628 18.398 19.000 0.043 0.000 0.814 331 A HN 0.337 nan 8.150 nan 0.000 0.444 332 D N -1.637 118.814 120.400 0.086 0.000 2.117 332 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 332 D C 1.676 178.043 176.300 0.112 0.000 0.987 332 D CA 1.539 55.589 54.000 0.082 0.000 0.829 332 D CB -0.488 40.359 40.800 0.077 0.000 0.961 332 D HN 0.662 nan 8.370 nan 0.000 0.460 333 Y N 1.302 121.620 120.300 0.029 0.000 2.145 333 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 333 Y C 2.223 178.152 175.900 0.049 0.000 1.145 333 Y CA 1.271 59.393 58.100 0.038 0.000 1.148 333 Y CB -0.136 38.348 38.460 0.040 0.000 0.981 333 Y HN -0.208 nan 8.280 nan 0.000 0.507 334 V N 0.741 120.644 119.914 -0.019 0.000 2.343 334 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 334 V C 2.272 178.322 176.094 -0.073 0.000 1.051 334 V CA 2.280 64.528 62.300 -0.087 0.000 1.036 334 V CB -0.730 31.125 31.823 0.052 0.000 0.654 334 V HN 0.494 nan 8.190 nan 0.000 0.451 335 E N 0.378 120.569 120.200 -0.016 0.000 2.153 335 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 335 E C 2.255 178.840 176.600 -0.026 0.000 0.988 335 E CA 1.257 57.659 56.400 0.003 0.000 0.811 335 E CB -0.400 29.314 29.700 0.023 0.000 0.746 335 E HN 0.585 nan 8.360 nan 0.000 0.466 336 G N 0.929 109.692 108.800 -0.062 0.000 2.408 336 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 336 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 336 G C 1.530 176.357 174.900 -0.122 0.000 1.150 336 G CA 0.523 45.579 45.100 -0.073 0.000 0.776 336 G HN 0.195 nan 8.290 nan 0.000 0.542 337 L N -0.026 121.073 121.223 -0.206 0.000 2.056 337 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 337 L C 2.830 179.607 176.870 -0.156 0.000 1.078 337 L CA 0.573 55.287 54.840 -0.210 0.000 0.749 337 L CB -0.311 41.579 42.059 -0.281 0.000 0.901 337 L HN 0.181 nan 8.230 nan 0.000 0.433 338 I N 0.078 120.607 120.570 -0.067 0.000 2.179 338 I HA -0.331 3.838 4.170 -0.000 0.000 0.242 338 I C 2.028 178.137 176.117 -0.013 0.000 1.088 338 I CA 1.772 63.099 61.300 0.046 0.000 1.357 338 I CB -0.427 37.681 38.000 0.180 0.000 1.051 338 I HN 0.348 nan 8.210 nan 0.000 0.409 339 N N 0.391 119.086 118.700 -0.008 0.000 2.166 339 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 339 N C 1.502 176.975 175.510 -0.061 0.000 1.019 339 N CA 1.429 54.475 53.050 -0.007 0.000 0.856 339 N CB -0.107 38.380 38.487 0.001 0.000 0.993 339 N HN 0.349 nan 8.380 nan 0.000 0.426 340 D N 0.421 120.761 120.400 -0.100 0.000 2.117 340 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 340 D C 1.906 178.104 176.300 -0.170 0.000 0.987 340 D CA 1.257 55.193 54.000 -0.107 0.000 0.829 340 D CB 0.018 40.759 40.800 -0.099 0.000 0.961 340 D HN 0.279 nan 8.370 nan 0.000 0.460 341 A N 0.305 122.931 122.820 -0.323 0.000 1.873 341 A HA -0.222 4.097 4.320 -0.000 0.000 0.215 341 A C 2.160 179.514 177.584 -0.383 0.000 1.186 341 A CA 1.561 53.282 52.037 -0.526 0.000 0.616 341 A CB -0.963 17.331 19.000 -1.177 0.000 0.823 341 A HN 0.400 nan 8.150 nan 0.000 0.442 342 N N -0.353 118.198 118.700 -0.250 0.000 2.084 342 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 342 N C 0.947 176.467 175.510 0.016 0.000 1.030 342 N CA 1.644 54.724 53.050 0.050 0.000 0.849 342 N CB -0.204 38.399 38.487 0.193 0.000 1.012 342 N HN 0.346 nan 8.380 nan 0.000 0.423 343 D N 0.742 121.133 120.400 -0.015 0.000 2.178 343 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 343 D C 1.305 177.597 176.300 -0.014 0.000 0.980 343 D CA 1.038 55.034 54.000 -0.007 0.000 0.842 343 D CB -0.076 40.717 40.800 -0.011 0.000 0.948 343 D HN 0.334 nan 8.370 nan 0.000 0.472 344 K N -0.623 119.754 120.400 -0.039 0.000 2.487 344 K HA 0.172 4.491 4.320 -0.000 0.000 0.192 344 K C 1.009 177.597 176.600 -0.019 0.000 1.027 344 K CA 0.508 56.776 56.287 -0.032 0.000 1.054 344 K CB 0.627 33.099 32.500 -0.048 0.000 0.824 344 K HN 0.164 nan 8.250 nan 0.000 0.510 345 G N 0.765 109.561 108.800 -0.006 0.000 2.163 345 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.213 345 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.213 345 G C 0.142 175.065 174.900 0.037 0.000 0.991 345 G CA -0.106 45.006 45.100 0.019 0.000 0.653 345 G HN 0.415 nan 8.290 nan 0.000 0.518 346 A N 0.281 123.116 122.820 0.026 0.000 2.407 346 A HA 0.634 4.954 4.320 -0.000 0.000 0.248 346 A C 0.832 178.559 177.584 0.239 0.000 1.082 346 A CA 1.051 53.142 52.037 0.090 0.000 0.785 346 A CB 0.298 19.280 19.000 -0.031 0.000 1.020 346 A HN 0.815 nan 8.150 nan 0.000 0.489 347 T N 2.656 117.337 114.554 0.211 0.000 2.776 347 T HA 0.421 4.770 4.350 -0.000 0.000 0.292 347 T C 0.537 175.318 174.700 0.135 0.000 0.921 347 T CA 0.548 62.740 62.100 0.152 0.000 1.038 347 T CB -0.004 68.910 68.868 0.075 0.000 0.910 347 T HN 0.917 nan 8.240 nan 0.000 0.536 348 A N 4.008 126.857 122.820 0.049 0.000 2.409 348 A HA 0.432 4.752 4.320 -0.000 0.000 0.267 348 A C 0.932 178.382 177.584 -0.224 0.000 1.127 348 A CA -0.386 51.446 52.037 -0.342 0.000 0.795 348 A CB -0.012 18.811 19.000 -0.294 0.000 1.061 348 A HN 0.969 nan 8.150 nan 0.000 0.502 349 L N 2.233 123.294 121.223 -0.271 0.000 2.728 349 L HA 0.194 4.534 4.340 -0.000 0.000 0.238 349 L C -0.118 176.657 176.870 -0.158 0.000 1.143 349 L CA 0.256 55.003 54.840 -0.156 0.000 0.937 349 L CB 0.047 42.042 42.059 -0.105 0.000 1.225 349 L HN 0.764 nan 8.230 nan 0.000 0.507 350 T N -1.245 113.182 114.554 -0.212 0.000 2.894 350 T HA 0.222 4.571 4.350 -0.000 0.000 0.309 350 T C -0.592 174.011 174.700 -0.161 0.000 1.208 350 T CA -0.832 61.168 62.100 -0.166 0.000 1.016 350 T CB 2.277 71.044 68.868 -0.167 0.000 1.192 350 T HN 0.160 nan 8.240 nan 0.000 0.491 351 E N 1.590 121.726 120.200 -0.106 0.000 2.422 351 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 351 E C -0.782 175.777 176.600 -0.068 0.000 1.108 351 E CA -0.497 55.858 56.400 -0.075 0.000 0.943 351 E CB 0.559 30.229 29.700 -0.050 0.000 0.961 351 E HN 0.531 nan 8.360 nan 0.000 0.443 352 I N 1.987 122.536 120.570 -0.035 0.000 2.312 352 I HA 0.227 4.396 4.170 -0.000 0.000 0.291 352 I C 0.164 176.282 176.117 0.002 0.000 1.031 352 I CA -0.276 61.022 61.300 -0.002 0.000 1.293 352 I CB 0.599 38.621 38.000 0.037 0.000 1.403 352 I HN 0.501 nan 8.210 nan 0.000 0.484 353 K N 7.370 127.772 120.400 0.004 0.000 2.535 353 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 353 K C -1.360 175.247 176.600 0.012 0.000 0.942 353 K CA -0.819 55.470 56.287 0.004 0.000 0.798 353 K CB 2.238 34.734 32.500 -0.008 0.000 1.267 353 K HN 0.584 nan 8.250 nan 0.000 0.434 354 R N 3.272 123.780 120.500 0.014 0.000 2.574 354 R HA 0.303 4.643 4.340 -0.000 0.000 0.288 354 R C -1.410 174.897 176.300 0.013 0.000 1.004 354 R CA -0.469 55.641 56.100 0.017 0.000 0.895 354 R CB 1.783 32.097 30.300 0.023 0.000 1.191 354 R HN 0.674 nan 8.270 nan 0.000 0.444 355 E N 2.870 123.077 120.200 0.012 0.000 2.255 355 E HA 0.325 4.675 4.350 -0.000 0.000 0.256 355 E C -0.036 176.571 176.600 0.012 0.000 0.887 355 E CA -0.092 56.314 56.400 0.010 0.000 0.782 355 E CB 1.914 31.619 29.700 0.007 0.000 1.214 355 E HN 0.964 nan 8.360 nan 0.000 0.417 356 G N 4.198 113.004 108.800 0.010 0.000 2.565 356 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.295 356 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.295 356 G C 0.423 175.331 174.900 0.013 0.000 1.165 356 G CA 0.206 45.311 45.100 0.009 0.000 0.977 356 G HN 0.565 nan 8.290 nan 0.000 0.546 357 N N 0.470 119.179 118.700 0.015 0.000 2.238 357 N HA 0.277 5.017 4.740 -0.000 0.000 0.222 357 N C -0.014 175.510 175.510 0.023 0.000 1.133 357 N CA -0.011 53.050 53.050 0.018 0.000 0.854 357 N CB 0.647 39.142 38.487 0.013 0.000 1.041 357 N HN 0.442 nan 8.380 nan 0.000 0.510 358 L N 1.822 123.058 121.223 0.023 0.000 2.259 358 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 358 L C -0.557 176.328 176.870 0.025 0.000 1.051 358 L CA -0.246 54.609 54.840 0.025 0.000 0.824 358 L CB 0.142 42.215 42.059 0.022 0.000 1.206 358 L HN -0.035 nan 8.230 nan 0.000 0.429 359 I N 4.782 125.371 120.570 0.032 0.000 2.321 359 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 359 I C -0.042 176.096 176.117 0.035 0.000 0.998 359 I CA -0.590 60.731 61.300 0.036 0.000 1.227 359 I CB 1.174 39.203 38.000 0.049 0.000 1.368 359 I HN 0.548 nan 8.210 nan 0.000 0.466 360 C N 7.885 127.196 119.300 0.019 0.000 2.676 360 C HA 0.182 4.642 4.460 -0.000 0.000 0.416 360 C C -1.703 173.292 174.990 0.008 0.000 1.299 360 C CA -0.795 58.222 59.018 -0.002 0.000 2.048 360 C CB -0.479 27.248 27.740 -0.022 0.000 2.713 360 C HN 0.511 nan 8.230 nan 0.000 0.624 361 P HA 0.255 nan 4.420 nan 0.000 0.268 361 P C -0.752 176.530 177.300 -0.031 0.000 1.204 361 P CA 0.511 63.603 63.100 -0.012 0.000 0.768 361 P CB 0.710 32.195 31.700 -0.357 0.000 0.842 362 I N 3.335 123.962 120.570 0.095 0.000 2.619 362 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 362 I C -1.566 174.565 176.117 0.023 0.000 1.100 362 I CA -1.525 59.755 61.300 -0.032 0.000 1.043 362 I CB 2.195 40.132 38.000 -0.106 0.000 1.239 362 I HN 0.141 nan 8.210 nan 0.000 0.420 363 L N 7.492 128.643 121.223 -0.121 0.000 2.322 363 L HA 0.619 4.958 4.340 -0.000 0.000 0.281 363 L C -1.901 174.824 176.870 -0.242 0.000 1.014 363 L CA 0.102 54.914 54.840 -0.047 0.000 0.815 363 L CB 1.422 43.480 42.059 -0.002 0.000 1.247 363 L HN 0.461 nan 8.230 nan 0.000 0.421 364 F N 3.505 123.470 119.950 0.026 0.000 2.477 364 F HA 0.413 4.940 4.527 -0.000 0.000 0.335 364 F C 0.003 175.799 175.800 -0.007 0.000 1.130 364 F CA -0.526 57.476 58.000 0.004 0.000 0.948 364 F CB 1.666 40.662 39.000 -0.008 0.000 1.154 364 F HN 0.506 nan 8.300 nan 0.000 0.439 365 D N 2.648 123.155 120.400 0.179 0.000 2.326 365 D HA 0.348 4.988 4.640 -0.000 0.000 0.248 365 D C -0.331 176.026 176.300 0.095 0.000 1.001 365 D CA -0.308 53.750 54.000 0.097 0.000 0.961 365 D CB 0.964 41.794 40.800 0.050 0.000 1.183 365 D HN 0.330 nan 8.370 nan 0.000 0.502 366 K N 0.133 120.562 120.400 0.050 0.000 3.117 366 K HA -0.081 4.239 4.320 -0.000 0.000 0.269 366 K C -0.731 175.880 176.600 0.017 0.000 1.098 366 K CA 0.201 56.507 56.287 0.032 0.000 0.785 366 K CB -2.570 29.953 32.500 0.038 0.000 1.242 366 K HN 0.229 nan 8.250 nan 0.000 0.491 367 V N 1.681 121.596 119.914 0.001 0.000 2.555 367 V HA 0.203 4.322 4.120 -0.000 0.000 0.286 367 V C 1.308 177.366 176.094 -0.061 0.000 1.044 367 V CA 0.218 62.490 62.300 -0.047 0.000 1.026 367 V CB 1.408 33.187 31.823 -0.074 0.000 0.981 367 V HN 0.504 nan 8.190 nan 0.000 0.480 368 T N 0.321 114.842 114.554 -0.056 0.000 2.950 368 T HA 0.220 4.570 4.350 -0.000 0.000 0.288 368 T C 1.114 175.805 174.700 -0.015 0.000 1.035 368 T CA 0.128 62.212 62.100 -0.026 0.000 1.028 368 T CB 1.543 70.415 68.868 0.005 0.000 1.109 368 T HN 0.567 nan 8.240 nan 0.000 0.514 369 T N 0.140 114.734 114.554 0.067 0.000 2.929 369 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 369 T C 1.374 176.284 174.700 0.350 0.000 1.085 369 T CA 1.871 64.128 62.100 0.261 0.000 1.125 369 T CB -0.946 68.140 68.868 0.364 0.000 0.874 369 T HN 0.806 nan 8.240 nan 0.000 0.494 370 D N -0.304 120.199 120.400 0.171 0.000 2.355 370 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 370 D C 0.570 176.935 176.300 0.108 0.000 1.004 370 D CA 0.003 54.085 54.000 0.136 0.000 0.880 370 D CB -0.190 40.654 40.800 0.074 0.000 0.911 370 D HN 0.439 nan 8.370 nan 0.000 0.528 371 M N 0.686 120.331 119.600 0.074 0.000 2.233 371 M HA 0.291 4.771 4.480 -0.000 0.000 0.355 371 M C 1.357 177.690 176.300 0.056 0.000 1.191 371 M CA -0.529 54.775 55.300 0.007 0.000 1.101 371 M CB 2.050 34.598 32.600 -0.086 0.000 1.592 371 M HN -0.293 nan 8.290 nan 0.000 0.461 372 R N 0.936 121.462 120.500 0.044 0.000 2.105 372 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 372 R C 1.798 178.124 176.300 0.045 0.000 1.135 372 R CA 1.174 57.328 56.100 0.090 0.000 0.967 372 R CB -0.410 29.910 30.300 0.033 0.000 0.861 372 R HN 0.535 nan 8.270 nan 0.000 0.442 373 L N 0.705 121.887 121.223 -0.070 0.000 2.353 373 L HA -0.069 4.271 4.340 -0.000 0.000 0.220 373 L C 1.994 178.774 176.870 -0.150 0.000 1.133 373 L CA 1.466 56.242 54.840 -0.107 0.000 0.798 373 L CB -0.396 41.554 42.059 -0.181 0.000 0.922 373 L HN 0.121 nan 8.230 nan 0.000 0.445 374 A N -2.101 120.567 122.820 -0.254 0.000 2.067 374 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 374 A C 1.596 178.710 177.584 -0.783 0.000 1.156 374 A CA 1.411 53.095 52.037 -0.590 0.000 0.683 374 A CB -0.614 17.904 19.000 -0.803 0.000 0.808 374 A HN 0.661 nan 8.150 nan 0.000 0.455 375 W N -0.743 120.589 121.300 0.054 0.000 3.471 375 W HA 0.270 4.929 4.660 -0.000 0.000 0.230 375 W C 0.373 176.994 176.519 0.170 0.000 1.105 375 W CA -0.405 57.002 57.345 0.104 0.000 1.631 375 W CB 0.167 29.677 29.460 0.082 0.000 0.848 375 W HN 0.012 nan 8.180 nan 0.000 0.766 376 E N 2.328 122.741 120.200 0.354 0.000 2.392 376 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 376 E C -0.219 176.536 176.600 0.258 0.000 1.024 376 E CA -0.009 56.592 56.400 0.335 0.000 0.903 376 E CB 0.814 30.690 29.700 0.294 0.000 0.963 376 E HN 0.011 nan 8.360 nan 0.000 0.432 377 E N 4.346 124.709 120.200 0.271 0.000 2.166 377 E HA 0.036 4.386 4.350 -0.000 0.000 0.279 377 E C -1.875 174.910 176.600 0.308 0.000 1.095 377 E CA -1.725 54.767 56.400 0.153 0.000 0.888 377 E CB 0.711 30.388 29.700 -0.038 0.000 1.041 377 E HN 0.242 nan 8.360 nan 0.000 0.414 378 P HA 0.030 nan 4.420 nan 0.000 0.216 378 P C -0.264 177.306 177.300 0.449 0.000 1.156 378 P CA 0.149 63.428 63.100 0.297 0.000 0.855 378 P CB 0.175 31.941 31.700 0.111 0.000 0.786 379 F N -0.917 119.096 119.950 0.106 0.000 3.071 379 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 379 F C 0.595 176.437 175.800 0.070 0.000 0.919 379 F CA 0.992 59.046 58.000 0.091 0.000 1.050 379 F CB -1.596 37.493 39.000 0.150 0.000 1.040 379 F HN 0.061 nan 8.300 nan 0.000 0.692 380 G N -0.399 108.459 108.800 0.097 0.000 2.692 380 G HA2 0.640 4.600 3.960 -0.000 0.000 0.291 380 G HA3 0.640 4.600 3.960 -0.000 0.000 0.291 380 G C -2.974 171.942 174.900 0.027 0.000 1.423 380 G CA -0.953 44.182 45.100 0.059 0.000 0.843 380 G HN -0.152 nan 8.290 nan 0.000 0.486 381 P HA 0.222 nan 4.420 nan 0.000 0.232 381 P C -0.446 177.010 177.300 0.261 0.000 1.738 381 P CA 0.082 63.307 63.100 0.208 0.000 0.948 381 P CB 0.450 32.324 31.700 0.290 0.000 1.943 382 V N 3.260 123.226 119.914 0.088 0.000 2.577 382 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 382 V C -1.446 174.655 176.094 0.011 0.000 1.042 382 V CA -1.191 61.191 62.300 0.136 0.000 0.872 382 V CB 2.394 34.317 31.823 0.167 0.000 0.998 382 V HN 0.062 nan 8.190 nan 0.000 0.423 383 L N 9.918 131.179 121.223 0.064 0.000 2.349 383 L HA 0.842 5.182 4.340 -0.000 0.000 0.278 383 L C -2.667 174.256 176.870 0.088 0.000 0.996 383 L CA -1.609 53.222 54.840 -0.014 0.000 0.825 383 L CB 2.584 44.582 42.059 -0.101 0.000 1.243 383 L HN 0.523 nan 8.230 nan 0.000 0.412 384 P HA 0.345 nan 4.420 nan 0.000 0.294 384 P C -1.242 176.062 177.300 0.007 0.000 1.294 384 P CA -0.426 62.699 63.100 0.042 0.000 0.827 384 P CB 1.804 33.477 31.700 -0.045 0.000 0.992 385 I N 4.710 125.297 120.570 0.028 0.000 2.362 385 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 385 I C 0.543 176.651 176.117 -0.014 0.000 0.994 385 I CA -0.819 60.484 61.300 0.005 0.000 1.158 385 I CB 1.004 39.017 38.000 0.021 0.000 1.315 385 I HN 0.263 nan 8.210 nan 0.000 0.451 386 I N 6.434 126.983 120.570 -0.037 0.000 2.355 386 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 386 I C 0.268 176.371 176.117 -0.024 0.000 0.999 386 I CA -0.709 60.562 61.300 -0.047 0.000 1.163 386 I CB 1.234 39.178 38.000 -0.094 0.000 1.316 386 I HN 0.394 nan 8.210 nan 0.000 0.454 387 R N 5.273 125.766 120.500 -0.012 0.000 2.308 387 R HA 0.538 4.878 4.340 -0.000 0.000 0.305 387 R C -0.449 175.853 176.300 0.002 0.000 1.053 387 R CA -0.470 55.630 56.100 -0.001 0.000 0.957 387 R CB 1.498 31.800 30.300 0.004 0.000 1.022 387 R HN 0.540 nan 8.270 nan 0.000 0.461 388 V N -0.613 119.305 119.914 0.008 0.000 3.019 388 V HA 0.476 4.596 4.120 -0.000 0.000 0.317 388 V C 0.337 176.441 176.094 0.016 0.000 1.094 388 V CA -0.670 61.637 62.300 0.013 0.000 1.000 388 V CB 2.154 33.986 31.823 0.016 0.000 1.060 388 V HN 0.726 nan 8.190 nan 0.000 0.443 389 T N 1.230 115.795 114.554 0.019 0.000 3.014 389 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 389 T C 0.561 175.273 174.700 0.020 0.000 1.060 389 T CA 0.910 63.021 62.100 0.019 0.000 1.040 389 T CB -0.116 68.763 68.868 0.018 0.000 0.971 389 T HN 1.207 nan 8.240 nan 0.000 0.497 390 S N -0.742 114.971 115.700 0.022 0.000 2.596 390 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 390 S C 0.735 175.350 174.600 0.024 0.000 1.155 390 S CA -0.739 57.474 58.200 0.022 0.000 0.827 390 S CB 1.340 64.553 63.200 0.022 0.000 1.130 390 S HN -0.182 nan 8.310 nan 0.000 0.467 391 V N 1.393 121.321 119.914 0.023 0.000 2.427 391 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 391 V C 2.768 178.875 176.094 0.023 0.000 1.051 391 V CA 2.042 64.356 62.300 0.023 0.000 1.048 391 V CB -0.907 30.928 31.823 0.021 0.000 0.666 391 V HN 0.927 nan 8.190 nan 0.000 0.456 392 E N 0.168 120.382 120.200 0.023 0.000 2.070 392 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 392 E C 2.281 178.898 176.600 0.029 0.000 1.004 392 E CA 1.902 58.316 56.400 0.024 0.000 0.805 392 E CB -0.073 29.640 29.700 0.022 0.000 0.744 392 E HN 0.760 nan 8.360 nan 0.000 0.451 393 E N -0.054 120.163 120.200 0.030 0.000 2.077 393 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 393 E C 1.979 178.603 176.600 0.039 0.000 0.989 393 E CA 0.997 57.418 56.400 0.036 0.000 0.800 393 E CB -0.063 29.656 29.700 0.032 0.000 0.746 393 E HN 0.201 nan 8.360 nan 0.000 0.452 394 A N 1.085 123.924 122.820 0.031 0.000 1.908 394 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 394 A C 2.163 179.768 177.584 0.036 0.000 1.181 394 A CA 1.407 53.461 52.037 0.030 0.000 0.627 394 A CB -0.638 18.377 19.000 0.025 0.000 0.818 394 A HN 0.347 nan 8.150 nan 0.000 0.445 395 I N -0.545 120.045 120.570 0.033 0.000 2.226 395 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 395 I C 2.509 178.656 176.117 0.049 0.000 1.100 395 I CA 1.578 62.898 61.300 0.033 0.000 1.374 395 I CB -0.447 37.567 38.000 0.023 0.000 1.057 395 I HN 0.443 nan 8.210 nan 0.000 0.413 396 E N 0.925 121.158 120.200 0.054 0.000 2.051 396 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 396 E C 2.308 178.977 176.600 0.114 0.000 0.991 396 E CA 1.278 57.720 56.400 0.070 0.000 0.799 396 E CB -0.059 29.677 29.700 0.061 0.000 0.748 396 E HN 0.484 nan 8.360 nan 0.000 0.449 397 I N 0.606 121.250 120.570 0.124 0.000 2.252 397 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 397 I C 2.674 178.914 176.117 0.205 0.000 1.102 397 I CA 0.682 62.096 61.300 0.190 0.000 1.385 397 I CB -0.272 37.781 38.000 0.089 0.000 1.064 397 I HN 0.069 nan 8.210 nan 0.000 0.414 398 S N 1.151 116.922 115.700 0.118 0.000 2.359 398 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 398 S C 1.814 176.502 174.600 0.147 0.000 1.035 398 S CA 1.805 60.072 58.200 0.111 0.000 1.018 398 S CB -0.265 62.973 63.200 0.062 0.000 0.876 398 S HN 0.401 nan 8.310 nan 0.000 0.448 399 N N 0.982 119.750 118.700 0.114 0.000 2.381 399 N HA -0.011 4.729 4.740 -0.000 0.000 0.182 399 N C 1.504 177.075 175.510 0.102 0.000 1.025 399 N CA 0.669 53.773 53.050 0.091 0.000 0.888 399 N CB -0.344 38.175 38.487 0.054 0.000 0.965 399 N HN 0.313 nan 8.380 nan 0.000 0.438 400 K N 0.961 121.456 120.400 0.158 0.000 2.211 400 K HA 0.058 4.377 4.320 -0.000 0.000 0.203 400 K C 0.517 177.149 176.600 0.053 0.000 1.050 400 K CA 0.157 56.499 56.287 0.091 0.000 0.945 400 K CB -0.320 32.261 32.500 0.134 0.000 0.732 400 K HN 0.018 nan 8.250 nan 0.000 0.451 401 S N 0.734 116.605 115.700 0.284 0.000 2.568 401 S HA -0.045 4.424 4.470 -0.000 0.000 0.282 401 S C 1.033 175.683 174.600 0.083 0.000 1.338 401 S CA -0.022 58.355 58.200 0.296 0.000 1.045 401 S CB 0.550 64.013 63.200 0.437 0.000 0.873 401 S HN 0.459 nan 8.310 nan 0.000 0.516 402 E N 2.547 122.721 120.200 -0.044 0.000 2.427 402 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 402 E C -0.588 175.897 176.600 -0.192 0.000 1.028 402 E CA 0.535 56.822 56.400 -0.189 0.000 0.864 402 E CB -0.111 29.383 29.700 -0.344 0.000 0.813 402 E HN 0.691 nan 8.360 nan 0.000 0.514 403 Y N 0.264 120.610 120.300 0.077 0.000 2.352 403 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 403 Y C 0.960 176.891 175.900 0.052 0.000 1.166 403 Y CA -0.265 57.876 58.100 0.067 0.000 1.182 403 Y CB 2.109 40.625 38.460 0.093 0.000 1.216 403 Y HN 0.024 nan 8.280 nan 0.000 0.474 404 G N 2.263 111.185 108.800 0.203 0.000 4.677 404 G HA2 0.226 4.186 3.960 -0.000 0.000 0.225 404 G HA3 0.226 4.186 3.960 -0.000 0.000 0.225 404 G C -0.180 174.745 174.900 0.042 0.000 0.876 404 G CA -0.203 44.956 45.100 0.097 0.000 0.652 404 G HN 0.566 nan 8.290 nan 0.000 0.481 405 L N -0.129 121.125 121.223 0.051 0.000 2.013 405 L HA 0.486 4.826 4.340 -0.000 0.000 0.204 405 L C 0.971 177.824 176.870 -0.028 0.000 1.081 405 L CA 1.855 56.684 54.840 -0.019 0.000 0.751 405 L CB -0.369 41.705 42.059 0.025 0.000 0.901 405 L HN 0.394 nan 8.230 nan 0.000 0.440 406 Q N -1.772 118.046 119.800 0.029 0.000 2.626 406 Q HA 0.713 5.053 4.340 -0.000 0.000 0.300 406 Q C -1.614 174.411 176.000 0.042 0.000 0.988 406 Q CA -0.567 55.261 55.803 0.043 0.000 0.761 406 Q CB 2.197 31.009 28.738 0.123 0.000 1.494 406 Q HN 0.321 nan 8.270 nan 0.000 0.439 407 A N 0.523 123.361 122.820 0.030 0.000 2.572 407 A HA 0.767 5.087 4.320 -0.000 0.000 0.295 407 A C -1.318 176.255 177.584 -0.017 0.000 1.072 407 A CA -0.514 51.528 52.037 0.008 0.000 0.691 407 A CB 2.136 21.126 19.000 -0.016 0.000 1.291 407 A HN 0.434 nan 8.150 nan 0.000 0.404 408 S N 0.308 115.985 115.700 -0.039 0.000 2.503 408 S HA 0.756 5.225 4.470 -0.000 0.000 0.301 408 S C -0.720 173.735 174.600 -0.242 0.000 1.087 408 S CA -0.315 57.778 58.200 -0.179 0.000 1.042 408 S CB 0.866 63.972 63.200 -0.157 0.000 1.043 408 S HN 0.499 nan 8.310 nan 0.000 0.489 409 I N 2.924 123.230 120.570 -0.439 0.000 2.439 409 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 409 I C -1.528 174.311 176.117 -0.463 0.000 1.021 409 I CA -0.396 60.717 61.300 -0.312 0.000 1.091 409 I CB 1.243 39.090 38.000 -0.255 0.000 1.242 409 I HN 0.502 nan 8.210 nan 0.000 0.439 410 F N 4.608 124.533 119.950 -0.041 0.000 2.332 410 F HA 0.593 5.120 4.527 -0.000 0.000 0.368 410 F C 0.493 176.289 175.800 -0.008 0.000 1.110 410 F CA -0.382 57.607 58.000 -0.018 0.000 1.087 410 F CB 1.644 40.644 39.000 0.001 0.000 1.235 410 F HN 0.336 nan 8.300 nan 0.000 0.470 411 T N 1.386 116.009 114.554 0.116 0.000 2.775 411 T HA 0.244 4.594 4.350 -0.000 0.000 0.320 411 T C -0.199 174.592 174.700 0.152 0.000 1.597 411 T CA -0.668 61.495 62.100 0.104 0.000 1.022 411 T CB 1.316 70.209 68.868 0.042 0.000 1.485 411 T HN 0.417 nan 8.240 nan 0.000 0.494 412 N N 1.210 120.019 118.700 0.182 0.000 2.205 412 N HA 0.137 4.876 4.740 -0.000 0.000 0.201 412 N C -0.619 175.078 175.510 0.310 0.000 1.128 412 N CA -0.010 53.199 53.050 0.264 0.000 0.867 412 N CB 0.507 39.096 38.487 0.170 0.000 0.996 412 N HN 0.568 nan 8.380 nan 0.000 0.503 413 D N 0.293 120.834 120.400 0.234 0.000 2.500 413 D HA 0.089 4.728 4.640 -0.000 0.000 0.219 413 D C 0.671 177.131 176.300 0.267 0.000 1.137 413 D CA -0.510 53.620 54.000 0.215 0.000 0.946 413 D CB -0.018 40.856 40.800 0.123 0.000 1.022 413 D HN -0.125 nan 8.370 nan 0.000 0.518 414 F N 2.732 122.735 119.950 0.088 0.000 2.134 414 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 414 F C -0.596 175.332 175.800 0.214 0.000 1.097 414 F CA 0.404 58.497 58.000 0.154 0.000 1.264 414 F CB -1.426 37.674 39.000 0.167 0.000 1.001 414 F HN 0.398 nan 8.300 nan 0.000 0.479 415 P HA -0.181 nan 4.420 nan 0.000 0.215 415 P C 1.590 178.989 177.300 0.164 0.000 1.153 415 P CA 1.755 64.961 63.100 0.177 0.000 0.853 415 P CB -0.063 31.696 31.700 0.098 0.000 0.788 416 R N -0.416 120.160 120.500 0.127 0.000 2.115 416 R HA -0.003 4.336 4.340 -0.000 0.000 0.226 416 R C 2.062 178.395 176.300 0.056 0.000 1.100 416 R CA 1.274 57.423 56.100 0.082 0.000 0.980 416 R CB -0.739 29.599 30.300 0.064 0.000 0.875 416 R HN 0.043 nan 8.270 nan 0.000 0.445 417 A N -0.089 122.752 122.820 0.034 0.000 1.930 417 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 417 A C 1.880 179.403 177.584 -0.101 0.000 1.175 417 A CA 1.047 53.024 52.037 -0.100 0.000 0.627 417 A CB -0.633 18.189 19.000 -0.297 0.000 0.815 417 A HN 0.393 nan 8.150 nan 0.000 0.443 418 F N 0.309 120.204 119.950 -0.093 0.000 2.234 418 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 418 F C 2.561 178.332 175.800 -0.048 0.000 1.087 418 F CA 1.147 59.106 58.000 -0.068 0.000 1.340 418 F CB -0.380 38.604 39.000 -0.028 0.000 1.031 418 F HN 0.307 nan 8.300 nan 0.000 0.500 419 G N 0.048 108.934 108.800 0.144 0.000 2.408 419 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 419 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 419 G C 1.698 176.614 174.900 0.026 0.000 1.150 419 G CA 0.897 46.043 45.100 0.076 0.000 0.776 419 G HN 0.350 nan 8.290 nan 0.000 0.542 420 I N 1.313 121.881 120.570 -0.002 0.000 2.286 420 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 420 I C 3.262 179.347 176.117 -0.053 0.000 1.104 420 I CA 0.801 62.085 61.300 -0.027 0.000 1.397 420 I CB -0.192 37.783 38.000 -0.041 0.000 1.072 420 I HN 0.214 nan 8.210 nan 0.000 0.417 421 A N 0.780 123.541 122.820 -0.099 0.000 1.908 421 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 421 A C 2.208 179.744 177.584 -0.080 0.000 1.181 421 A CA 1.863 53.817 52.037 -0.138 0.000 0.627 421 A CB -0.651 18.190 19.000 -0.264 0.000 0.818 421 A HN 0.474 nan 8.150 nan 0.000 0.445 422 E N -0.472 119.707 120.200 -0.036 0.000 2.118 422 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 422 E C 2.172 178.763 176.600 -0.014 0.000 0.992 422 E CA 1.479 57.872 56.400 -0.011 0.000 0.804 422 E CB -0.209 29.503 29.700 0.021 0.000 0.741 422 E HN 0.777 nan 8.360 nan 0.000 0.458 423 Q N 0.146 119.939 119.800 -0.012 0.000 2.331 423 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 423 Q C 0.471 176.465 176.000 -0.009 0.000 0.944 423 Q CA 0.149 55.948 55.803 -0.006 0.000 0.892 423 Q CB 0.215 28.953 28.738 0.001 0.000 0.983 423 Q HN 0.237 nan 8.270 nan 0.000 0.482 424 L N 2.418 123.628 121.223 -0.021 0.000 2.418 424 L HA 0.048 4.388 4.340 -0.000 0.000 0.274 424 L C 0.046 176.905 176.870 -0.018 0.000 1.135 424 L CA 0.089 54.919 54.840 -0.017 0.000 0.870 424 L CB 0.449 42.488 42.059 -0.033 0.000 1.154 424 L HN 0.085 nan 8.230 nan 0.000 0.462 425 E N 4.022 124.221 120.200 -0.002 0.000 1.972 425 E HA 0.191 4.541 4.350 -0.000 0.000 0.292 425 E C -0.382 176.216 176.600 -0.003 0.000 1.193 425 E CA -0.220 56.178 56.400 -0.003 0.000 1.228 425 E CB 0.183 29.887 29.700 0.007 0.000 1.167 425 E HN 0.453 nan 8.360 nan 0.000 0.479 426 V N -2.545 117.354 119.914 -0.025 0.000 3.182 426 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 426 V C 0.891 176.942 176.094 -0.071 0.000 1.240 426 V CA -0.538 61.741 62.300 -0.035 0.000 1.063 426 V CB 1.277 33.082 31.823 -0.029 0.000 1.076 426 V HN 0.268 nan 8.190 nan 0.000 0.446 427 G N -0.114 108.627 108.800 -0.098 0.000 2.437 427 G HA2 0.349 4.308 3.960 -0.000 0.000 0.212 427 G HA3 0.349 4.308 3.960 -0.000 0.000 0.212 427 G C 0.477 175.296 174.900 -0.136 0.000 1.174 427 G CA 0.987 46.005 45.100 -0.136 0.000 0.811 427 G HN 0.865 nan 8.290 nan 0.000 0.537 428 T N -0.034 114.450 114.554 -0.117 0.000 2.876 428 T HA 0.565 4.914 4.350 -0.000 0.000 0.289 428 T C -1.199 173.410 174.700 -0.152 0.000 1.014 428 T CA -0.360 61.649 62.100 -0.151 0.000 0.986 428 T CB 2.798 71.598 68.868 -0.114 0.000 1.021 428 T HN -0.056 nan 8.240 nan 0.000 0.458 429 V N 4.019 123.780 119.914 -0.255 0.000 2.407 429 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 429 V C -0.491 175.393 176.094 -0.351 0.000 1.018 429 V CA -0.861 61.294 62.300 -0.241 0.000 0.842 429 V CB 1.179 32.846 31.823 -0.259 0.000 0.996 429 V HN 0.854 nan 8.190 nan 0.000 0.426 430 H N 5.071 124.018 119.070 -0.204 0.000 2.467 430 H HA 0.521 5.077 4.556 -0.000 0.000 0.326 430 H C -0.517 174.604 175.328 -0.345 0.000 1.094 430 H CA -0.310 55.609 56.048 -0.215 0.000 1.253 430 H CB 2.179 31.854 29.762 -0.144 0.000 1.439 430 H HN 0.477 nan 8.280 nan 0.000 0.479 431 I N 3.499 123.919 120.570 -0.251 0.000 2.315 431 I HA -0.011 4.159 4.170 -0.000 0.000 0.291 431 I C 0.220 176.161 176.117 -0.293 0.000 1.006 431 I CA -0.429 60.628 61.300 -0.405 0.000 1.265 431 I CB 0.578 38.201 38.000 -0.628 0.000 1.387 431 I HN 0.628 nan 8.210 nan 0.000 0.475 432 N N 4.017 122.431 118.700 -0.477 0.000 2.747 432 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 432 N C -0.949 174.529 175.510 -0.053 0.000 1.107 432 N CA 0.817 53.731 53.050 -0.227 0.000 0.707 432 N CB -1.293 37.256 38.487 0.103 0.000 1.054 432 N HN 0.776 nan 8.380 nan 0.000 0.555 433 N N -0.605 117.940 118.700 -0.259 0.000 2.405 433 N HA 0.202 4.942 4.740 -0.000 0.000 0.274 433 N C -0.761 174.708 175.510 -0.069 0.000 1.170 433 N CA -1.028 52.011 53.050 -0.020 0.000 0.848 433 N CB 1.765 40.245 38.487 -0.011 0.000 1.629 433 N HN 0.145 nan 8.380 nan 0.000 0.481 434 K N -0.478 119.954 120.400 0.054 0.000 2.276 434 K HA 0.230 4.550 4.320 -0.000 0.000 0.259 434 K C -0.116 176.365 176.600 -0.198 0.000 1.001 434 K CA -0.437 55.872 56.287 0.037 0.000 0.927 434 K CB 0.082 32.609 32.500 0.046 0.000 0.969 434 K HN 0.475 nan 8.250 nan 0.000 0.490 435 T N -0.177 114.306 114.554 -0.119 0.000 2.900 435 T HA 0.166 4.516 4.350 -0.000 0.000 0.307 435 T C -0.274 174.311 174.700 -0.193 0.000 1.065 435 T CA -0.569 61.445 62.100 -0.144 0.000 1.105 435 T CB 0.490 69.385 68.868 0.044 0.000 0.979 435 T HN 0.801 nan 8.240 nan 0.000 0.544 436 Q N -0.043 119.663 119.800 -0.156 0.000 2.617 436 Q HA 0.320 4.659 4.340 -0.000 0.000 0.270 436 Q C 0.329 176.376 176.000 0.077 0.000 0.967 436 Q CA -1.187 54.566 55.803 -0.083 0.000 0.887 436 Q CB 1.195 29.825 28.738 -0.180 0.000 1.516 436 Q HN 0.614 nan 8.270 nan 0.000 0.395 437 R N 1.598 122.062 120.500 -0.060 0.000 2.189 437 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 437 R C 0.544 176.799 176.300 -0.076 0.000 1.074 437 R CA 1.035 57.040 56.100 -0.158 0.000 0.991 437 R CB -0.563 29.319 30.300 -0.697 0.000 0.883 437 R HN 0.879 nan 8.270 nan 0.000 0.457 438 G N 1.286 110.023 108.800 -0.105 0.000 2.886 438 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.276 438 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.276 438 G C -0.253 174.522 174.900 -0.209 0.000 0.382 438 G CA 1.127 46.148 45.100 -0.131 0.000 1.168 438 G HN 0.413 nan 8.290 nan 0.000 0.205 439 T N 1.871 116.228 114.554 -0.328 0.000 2.626 439 T HA -0.152 4.198 4.350 -0.000 0.000 0.494 439 T C 0.897 175.310 174.700 -0.479 0.000 0.803 439 T CA 0.665 62.434 62.100 -0.551 0.000 2.618 439 T CB -0.640 67.676 68.868 -0.920 0.000 1.693 439 T HN 0.799 nan 8.240 nan 0.000 0.539 440 D N 1.806 122.002 120.400 -0.341 0.000 2.389 440 D HA -0.116 4.524 4.640 -0.000 0.000 0.221 440 D C 1.883 178.077 176.300 -0.177 0.000 0.974 440 D CA 1.026 54.888 54.000 -0.229 0.000 0.923 440 D CB 0.003 40.668 40.800 -0.226 0.000 0.892 440 D HN 0.815 nan 8.370 nan 0.000 0.518 441 N N 0.293 118.828 118.700 -0.274 0.000 2.424 441 N HA -0.118 4.622 4.740 -0.000 0.000 0.178 441 N C 0.750 176.477 175.510 0.361 0.000 1.060 441 N CA -0.012 52.996 53.050 -0.071 0.000 0.901 441 N CB -0.449 37.938 38.487 -0.168 0.000 0.979 441 N HN 0.180 nan 8.380 nan 0.000 0.451 442 F N 2.352 122.358 119.950 0.095 0.000 2.410 442 F HA 0.261 4.787 4.527 -0.000 0.000 0.334 442 F C -1.545 174.369 175.800 0.190 0.000 1.134 442 F CA -2.282 55.806 58.000 0.147 0.000 1.227 442 F CB 0.608 39.652 39.000 0.072 0.000 1.194 442 F HN -0.148 nan 8.300 nan 0.000 0.571 443 P HA 0.039 nan 4.420 nan 0.000 0.275 443 P C -1.167 176.180 177.300 0.078 0.000 1.227 443 P CA 0.061 63.054 63.100 -0.178 0.000 0.781 443 P CB 0.869 32.163 31.700 -0.678 0.000 0.906 444 F N 6.204 126.122 119.950 -0.054 0.000 2.496 444 F HA 0.484 5.011 4.527 -0.000 0.000 0.341 444 F C -1.340 174.449 175.800 -0.019 0.000 1.134 444 F CA -0.855 57.140 58.000 -0.007 0.000 0.968 444 F CB 0.848 39.865 39.000 0.029 0.000 1.205 444 F HN 0.105 nan 8.300 nan 0.000 0.436 445 L N 3.453 124.305 121.223 -0.619 0.000 2.671 445 L HA 1.006 5.346 4.340 -0.000 0.000 0.259 445 L C -1.133 175.472 176.870 -0.441 0.000 1.021 445 L CA -1.383 53.170 54.840 -0.478 0.000 0.871 445 L CB 1.258 43.177 42.059 -0.234 0.000 1.472 445 L HN 0.677 nan 8.230 nan 0.000 0.410 446 G N -0.171 108.462 108.800 -0.277 0.000 2.732 446 G HA2 0.817 4.777 3.960 -0.000 0.000 0.295 446 G HA3 0.817 4.777 3.960 -0.000 0.000 0.295 446 G C -0.743 174.112 174.900 -0.076 0.000 1.456 446 G CA -0.012 44.988 45.100 -0.167 0.000 1.050 446 G HN 1.097 nan 8.290 nan 0.000 0.525 447 A N 2.124 124.914 122.820 -0.050 0.000 2.327 447 A HA 0.786 5.106 4.320 -0.000 0.000 0.255 447 A C 1.115 178.697 177.584 -0.003 0.000 1.099 447 A CA 0.666 52.688 52.037 -0.026 0.000 0.801 447 A CB 0.101 19.086 19.000 -0.024 0.000 1.062 447 A HN 1.136 nan 8.150 nan 0.000 0.496 448 K N -1.138 119.255 120.400 -0.011 0.000 1.867 448 K HA -0.229 4.091 4.320 -0.000 0.000 0.140 448 K C 0.733 177.324 176.600 -0.016 0.000 1.408 448 K CA 2.117 58.394 56.287 -0.018 0.000 0.461 448 K CB -0.807 31.682 32.500 -0.018 0.000 0.594 448 K HN 0.674 nan 8.250 nan 0.000 0.888 449 K N 0.965 121.342 120.400 -0.039 0.000 2.525 449 K HA 0.096 4.416 4.320 -0.000 0.000 0.192 449 K C 1.243 177.883 176.600 0.065 0.000 1.029 449 K CA 0.616 56.880 56.287 -0.038 0.000 1.029 449 K CB 0.116 32.523 32.500 -0.155 0.000 0.814 449 K HN 0.260 nan 8.250 nan 0.000 0.503 450 S N 0.371 116.139 115.700 0.113 0.000 2.489 450 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 450 S C 0.773 175.429 174.600 0.095 0.000 0.995 450 S CA 0.605 58.907 58.200 0.169 0.000 0.934 450 S CB 0.355 63.637 63.200 0.137 0.000 0.771 450 S HN 0.620 nan 8.310 nan 0.000 0.522 451 G N -0.327 108.508 108.800 0.058 0.000 2.345 451 G HA2 0.522 4.482 3.960 -0.000 0.000 0.285 451 G HA3 0.522 4.482 3.960 -0.000 0.000 0.285 451 G C -2.086 172.830 174.900 0.027 0.000 1.297 451 G CA -0.211 44.920 45.100 0.053 0.000 0.875 451 G HN 0.514 nan 8.290 nan 0.000 0.506 452 A N -1.372 121.470 122.820 0.037 0.000 2.547 452 A HA 1.154 5.474 4.320 -0.000 0.000 0.297 452 A C 0.410 178.021 177.584 0.045 0.000 1.056 452 A CA 0.834 52.886 52.037 0.024 0.000 0.688 452 A CB 1.314 20.324 19.000 0.017 0.000 1.282 452 A HN 2.914 nan 8.150 nan 0.000 0.400 453 G N -0.113 108.711 108.800 0.040 0.000 2.705 453 G HA2 0.157 4.117 3.960 -0.000 0.000 0.686 453 G HA3 0.157 4.117 3.960 -0.000 0.000 0.686 453 G C -0.757 174.179 174.900 0.060 0.000 1.285 453 G CA -0.326 44.822 45.100 0.079 0.000 0.800 453 G HN 1.336 nan 8.290 nan 0.000 0.611 454 I N 2.328 122.949 120.570 0.086 0.000 2.339 454 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 454 I C 0.739 176.952 176.117 0.159 0.000 0.994 454 I CA -0.854 60.474 61.300 0.047 0.000 1.191 454 I CB 1.457 39.444 38.000 -0.021 0.000 1.343 454 I HN 0.485 nan 8.210 nan 0.000 0.458 455 Q N 3.617 123.518 119.800 0.168 0.000 2.173 455 Q HA 0.697 5.036 4.340 -0.000 0.000 0.186 455 Q C 0.239 176.455 176.000 0.360 0.000 1.018 455 Q CA -0.398 55.578 55.803 0.289 0.000 1.064 455 Q CB 1.508 30.480 28.738 0.391 0.000 1.130 455 Q HN 0.882 nan 8.270 nan 0.000 0.553 456 G N -1.261 107.747 108.800 0.347 0.000 2.650 456 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 456 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 456 G C 0.442 175.530 174.900 0.314 0.000 1.205 456 G CA -0.411 44.911 45.100 0.371 0.000 0.781 456 G HN 0.274 nan 8.290 nan 0.000 0.648 457 V N 2.372 122.400 119.914 0.190 0.000 2.220 457 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 457 V C 3.128 179.268 176.094 0.077 0.000 1.056 457 V CA 3.404 65.794 62.300 0.150 0.000 1.016 457 V CB -0.840 31.125 31.823 0.236 0.000 0.639 457 V HN 1.084 nan 8.190 nan 0.000 0.446 458 K N -0.185 120.179 120.400 -0.059 0.000 2.063 458 K HA -0.231 4.088 4.320 -0.000 0.000 0.208 458 K C 2.100 178.542 176.600 -0.263 0.000 1.048 458 K CA 2.424 58.567 56.287 -0.241 0.000 0.928 458 K CB -0.801 31.444 32.500 -0.424 0.000 0.713 458 K HN 0.530 nan 8.250 nan 0.000 0.442 459 Y N 2.044 122.401 120.300 0.096 0.000 2.242 459 Y HA -0.081 4.468 4.550 -0.000 0.000 0.291 459 Y C 2.721 178.672 175.900 0.085 0.000 1.137 459 Y CA 1.112 59.265 58.100 0.087 0.000 1.181 459 Y CB -0.293 38.224 38.460 0.096 0.000 0.989 459 Y HN 0.071 nan 8.280 nan 0.000 0.527 460 S N 0.298 116.124 115.700 0.210 0.000 2.383 460 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 460 S C 1.993 176.624 174.600 0.052 0.000 1.026 460 S CA 1.304 59.587 58.200 0.139 0.000 0.981 460 S CB -0.467 62.810 63.200 0.127 0.000 0.818 460 S HN 0.366 nan 8.310 nan 0.000 0.472 461 I N 1.576 122.168 120.570 0.036 0.000 2.179 461 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 461 I C 2.473 178.595 176.117 0.008 0.000 1.088 461 I CA 1.243 62.549 61.300 0.009 0.000 1.357 461 I CB -0.444 37.559 38.000 0.005 0.000 1.051 461 I HN 0.312 nan 8.210 nan 0.000 0.409 462 E N 1.097 121.312 120.200 0.024 0.000 2.077 462 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 462 E C 2.368 179.009 176.600 0.069 0.000 0.989 462 E CA 1.330 57.756 56.400 0.043 0.000 0.800 462 E CB -0.223 29.513 29.700 0.060 0.000 0.746 462 E HN 0.527 nan 8.360 nan 0.000 0.452 463 A N 1.061 123.938 122.820 0.095 0.000 1.933 463 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 463 A C 1.954 179.575 177.584 0.061 0.000 1.175 463 A CA 1.219 53.346 52.037 0.151 0.000 0.628 463 A CB -0.294 18.842 19.000 0.227 0.000 0.814 463 A HN 0.144 nan 8.150 nan 0.000 0.444 464 M N 0.829 120.327 119.600 -0.169 0.000 2.571 464 M HA 0.100 4.579 4.480 -0.000 0.000 0.235 464 M C -0.162 176.052 176.300 -0.142 0.000 1.216 464 M CA 0.275 55.327 55.300 -0.413 0.000 0.979 464 M CB -0.139 32.101 32.600 -0.600 0.000 1.616 464 M HN 0.493 nan 8.290 nan 0.000 0.469 465 T N -4.198 110.342 114.554 -0.022 0.000 2.896 465 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 465 T C -0.328 174.403 174.700 0.053 0.000 1.108 465 T CA -0.733 61.380 62.100 0.022 0.000 1.004 465 T CB 2.814 71.703 68.868 0.034 0.000 1.159 465 T HN -0.008 nan 8.240 nan 0.000 0.499 466 T N -0.427 114.159 114.554 0.053 0.000 2.678 466 T HA 0.760 5.110 4.350 -0.000 0.000 0.260 466 T C -1.301 173.427 174.700 0.046 0.000 0.932 466 T CA -0.590 61.543 62.100 0.055 0.000 1.043 466 T CB 1.481 70.382 68.868 0.055 0.000 1.413 466 T HN 0.648 nan 8.240 nan 0.000 0.568 467 V N 1.622 121.559 119.914 0.040 0.000 2.789 467 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 467 V C -1.179 174.934 176.094 0.031 0.000 1.073 467 V CA -0.784 61.536 62.300 0.034 0.000 0.921 467 V CB 2.158 33.998 31.823 0.029 0.000 1.009 467 V HN 0.846 nan 8.190 nan 0.000 0.426 468 K N 2.522 122.941 120.400 0.032 0.000 2.450 468 K HA 0.610 4.930 4.320 -0.000 0.000 0.257 468 K C -0.787 175.832 176.600 0.031 0.000 0.953 468 K CA 0.023 56.328 56.287 0.030 0.000 0.844 468 K CB 1.768 34.286 32.500 0.031 0.000 1.103 468 K HN 0.631 nan 8.250 nan 0.000 0.429 469 S N 3.571 119.288 115.700 0.028 0.000 2.437 469 S HA 0.572 5.042 4.470 -0.000 0.000 0.305 469 S C -1.086 173.541 174.600 0.044 0.000 1.109 469 S CA -0.614 57.604 58.200 0.031 0.000 1.099 469 S CB 0.688 63.898 63.200 0.017 0.000 1.004 469 S HN 0.350 nan 8.310 nan 0.000 0.475 470 V N 6.120 126.075 119.914 0.069 0.000 2.384 470 V HA 0.504 4.624 4.120 -0.000 0.000 0.287 470 V C -0.452 175.733 176.094 0.152 0.000 1.020 470 V CA -0.630 61.733 62.300 0.106 0.000 0.850 470 V CB 1.520 33.413 31.823 0.116 0.000 0.987 470 V HN 0.733 nan 8.190 nan 0.000 0.436 471 V N 6.593 126.589 119.914 0.137 0.000 2.459 471 V HA 0.720 4.839 4.120 -0.000 0.000 0.295 471 V C -0.483 175.733 176.094 0.204 0.000 1.029 471 V CA -0.522 61.837 62.300 0.098 0.000 0.874 471 V CB 1.329 33.167 31.823 0.024 0.000 0.985 471 V HN 0.828 nan 8.190 nan 0.000 0.438 472 F N 1.183 121.133 119.950 0.001 0.000 2.668 472 F HA 0.750 5.277 4.527 -0.000 0.000 0.309 472 F C -1.107 174.695 175.800 0.003 0.000 1.117 472 F CA -1.199 56.802 58.000 0.002 0.000 0.951 472 F CB 1.425 40.426 39.000 0.002 0.000 1.323 472 F HN 0.326 nan 8.300 nan 0.000 0.451 473 D N 2.438 122.909 120.400 0.119 0.000 2.177 473 D HA 0.461 5.100 4.640 -0.000 0.000 0.247 473 D C -0.129 176.244 176.300 0.122 0.000 1.063 473 D CA 0.033 54.042 54.000 0.015 0.000 0.867 473 D CB 2.400 43.224 40.800 0.040 0.000 1.168 473 D HN 0.543 nan 8.370 nan 0.000 0.445 474 I N 1.953 122.533 120.570 0.017 0.000 2.396 474 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 474 I C 0.966 177.121 176.117 0.064 0.000 0.999 474 I CA -0.286 61.066 61.300 0.086 0.000 1.310 474 I CB 0.841 38.855 38.000 0.022 0.000 1.404 474 I HN -0.005 nan 8.210 nan 0.000 0.496 475 K N 0.000 120.446 120.400 0.077 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 32.530 32.500 0.049 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543