REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2euh_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.680 174.700 -0.034 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 K N 2.447 122.825 120.400 -0.037 0.000 2.278 3 K HA 0.267 4.586 4.320 -0.002 0.000 0.289 3 K C -0.189 176.349 176.600 -0.104 0.000 1.080 3 K CA -0.167 56.058 56.287 -0.103 0.000 0.934 3 K CB 0.166 32.614 32.500 -0.086 0.000 1.093 3 K HN 0.567 nan 8.250 nan 0.000 0.459 4 Q N 3.549 123.266 119.800 -0.138 0.000 2.360 4 Q HA 0.155 4.494 4.340 -0.002 0.000 0.254 4 Q C -1.051 174.864 176.000 -0.141 0.000 0.975 4 Q CA -0.497 55.268 55.803 -0.063 0.000 0.912 4 Q CB 0.820 29.541 28.738 -0.029 0.000 1.212 4 Q HN 0.467 nan 8.270 nan 0.000 0.452 5 Y N 1.388 121.685 120.300 -0.004 0.000 2.300 5 Y HA 0.244 4.793 4.550 -0.002 0.000 0.328 5 Y C 0.474 176.413 175.900 0.066 0.000 1.270 5 Y CA -0.014 58.093 58.100 0.013 0.000 1.352 5 Y CB 0.905 39.381 38.460 0.027 0.000 1.286 5 Y HN 0.315 nan 8.280 nan 0.000 0.536 6 K N 1.215 121.783 120.400 0.279 0.000 2.340 6 K HA 0.355 4.674 4.320 -0.002 0.000 0.244 6 K C -1.117 175.782 176.600 0.498 0.000 0.973 6 K CA -1.252 55.236 56.287 0.335 0.000 0.828 6 K CB 1.389 34.102 32.500 0.354 0.000 1.226 6 K HN 0.508 nan 8.250 nan 0.000 0.437 7 N N 1.042 119.949 118.700 0.345 0.000 2.524 7 N HA 0.104 4.843 4.740 -0.002 0.000 0.283 7 N C -1.236 174.402 175.510 0.213 0.000 1.142 7 N CA -0.163 53.042 53.050 0.258 0.000 0.984 7 N CB 0.574 39.113 38.487 0.087 0.000 1.155 7 N HN 0.442 nan 8.380 nan 0.000 0.467 8 Y N 1.943 122.137 120.300 -0.177 0.000 2.425 8 Y HA 0.331 4.880 4.550 -0.002 0.000 0.347 8 Y C -0.744 174.937 175.900 -0.365 0.000 0.976 8 Y CA -0.482 57.257 58.100 -0.601 0.000 1.190 8 Y CB 0.344 38.320 38.460 -0.807 0.000 1.136 8 Y HN 0.091 nan 8.280 nan 0.000 0.517 9 V N 6.194 125.753 119.914 -0.592 0.000 2.525 9 V HA 0.217 4.336 4.120 -0.002 0.000 0.299 9 V C -0.016 175.775 176.094 -0.505 0.000 1.034 9 V CA -1.467 60.572 62.300 -0.436 0.000 0.863 9 V CB 1.543 33.282 31.823 -0.141 0.000 0.999 9 V HN 0.833 nan 8.190 nan 0.000 0.423 10 N N 3.584 121.976 118.700 -0.513 0.000 2.699 10 N HA -0.225 4.514 4.740 -0.002 0.000 0.256 10 N C 1.188 176.442 175.510 -0.427 0.000 0.993 10 N CA 1.778 54.582 53.050 -0.410 0.000 0.759 10 N CB -0.840 37.471 38.487 -0.294 0.000 0.906 10 N HN 1.711 nan 8.380 nan 0.000 0.541 11 G N -0.879 107.477 108.800 -0.741 0.000 2.184 11 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.264 11 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.264 11 G C -0.138 174.495 174.900 -0.444 0.000 0.975 11 G CA 0.925 45.707 45.100 -0.531 0.000 0.642 11 G HN 0.660 nan 8.290 nan 0.000 0.536 12 E N -1.657 118.191 120.200 -0.586 0.000 2.369 12 E HA 0.577 4.926 4.350 -0.002 0.000 0.270 12 E C -0.952 175.467 176.600 -0.302 0.000 0.909 12 E CA -1.120 55.128 56.400 -0.254 0.000 0.775 12 E CB 1.198 30.856 29.700 -0.070 0.000 1.270 12 E HN 0.251 nan 8.360 nan 0.000 0.445 13 W N 1.703 123.072 121.300 0.116 0.000 2.361 13 W HA 0.376 5.035 4.660 -0.002 0.000 0.309 13 W C -0.096 176.466 176.519 0.072 0.000 1.122 13 W CA -0.435 57.001 57.345 0.150 0.000 1.208 13 W CB 0.981 30.544 29.460 0.171 0.000 1.246 13 W HN 0.065 nan 8.180 nan 0.000 0.490 14 K N 3.997 124.554 120.400 0.262 0.000 2.427 14 K HA 0.565 4.884 4.320 -0.002 0.000 0.252 14 K C -0.794 175.885 176.600 0.131 0.000 0.931 14 K CA -0.956 55.419 56.287 0.146 0.000 0.793 14 K CB 2.286 34.825 32.500 0.065 0.000 1.211 14 K HN 0.316 nan 8.250 nan 0.000 0.426 15 L N 0.788 122.065 121.223 0.090 0.000 2.431 15 L HA 0.452 4.791 4.340 -0.002 0.000 0.260 15 L C 0.176 177.067 176.870 0.035 0.000 1.098 15 L CA -0.477 54.403 54.840 0.067 0.000 0.800 15 L CB 1.713 43.800 42.059 0.047 0.000 1.210 15 L HN 0.612 nan 8.230 nan 0.000 0.465 16 S N -1.193 114.521 115.700 0.024 0.000 2.677 16 S HA 0.172 4.641 4.470 -0.002 0.000 0.304 16 S C 0.620 175.219 174.600 -0.001 0.000 1.108 16 S CA -0.675 57.526 58.200 0.003 0.000 0.944 16 S CB 1.883 65.082 63.200 -0.001 0.000 1.127 16 S HN 0.648 nan 8.310 nan 0.000 0.511 17 E N 0.550 120.743 120.200 -0.011 0.000 2.153 17 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 17 E C -0.283 176.314 176.600 -0.006 0.000 0.988 17 E CA 0.995 57.389 56.400 -0.011 0.000 0.811 17 E CB 0.104 29.793 29.700 -0.017 0.000 0.746 17 E HN 0.362 nan 8.360 nan 0.000 0.466 18 N N 0.579 119.275 118.700 -0.005 0.000 2.362 18 N HA 0.176 4.915 4.740 -0.002 0.000 0.299 18 N C -0.682 174.832 175.510 0.006 0.000 1.170 18 N CA -0.375 52.675 53.050 -0.001 0.000 0.825 18 N CB 1.717 40.201 38.487 -0.005 0.000 1.299 18 N HN 0.153 nan 8.380 nan 0.000 0.502 19 E N -0.171 120.035 120.200 0.011 0.000 2.433 19 E HA 0.650 5.000 4.350 -0.002 0.000 0.273 19 E C -1.195 175.414 176.600 0.015 0.000 0.950 19 E CA -0.746 55.664 56.400 0.017 0.000 0.796 19 E CB 1.661 31.373 29.700 0.020 0.000 1.330 19 E HN 0.382 nan 8.360 nan 0.000 0.455 20 I N 1.098 121.676 120.570 0.013 0.000 2.466 20 I HA 0.321 4.490 4.170 -0.002 0.000 0.289 20 I C -0.597 175.509 176.117 -0.018 0.000 1.026 20 I CA -0.927 60.378 61.300 0.009 0.000 1.078 20 I CB 2.009 40.014 38.000 0.009 0.000 1.249 20 I HN 0.359 nan 8.210 nan 0.000 0.429 21 K N 6.198 126.577 120.400 -0.035 0.000 2.234 21 K HA 0.528 4.847 4.320 -0.002 0.000 0.282 21 K C -0.728 175.690 176.600 -0.303 0.000 1.039 21 K CA -0.541 55.641 56.287 -0.175 0.000 0.928 21 K CB 1.292 33.682 32.500 -0.183 0.000 1.039 21 K HN 0.364 nan 8.250 nan 0.000 0.470 22 I N 3.845 124.187 120.570 -0.380 0.000 2.392 22 I HA 0.286 4.455 4.170 -0.002 0.000 0.295 22 I C -0.249 175.550 176.117 -0.528 0.000 0.985 22 I CA -0.656 60.463 61.300 -0.302 0.000 1.221 22 I CB 0.502 38.415 38.000 -0.145 0.000 1.366 22 I HN 0.518 nan 8.210 nan 0.000 0.467 23 Y N 2.447 122.758 120.300 0.018 0.000 2.598 23 Y HA 0.364 4.913 4.550 -0.002 0.000 0.340 23 Y C 0.374 176.286 175.900 0.021 0.000 1.038 23 Y CA -0.988 57.124 58.100 0.020 0.000 1.100 23 Y CB 1.255 39.724 38.460 0.015 0.000 1.281 23 Y HN 0.450 nan 8.280 nan 0.000 0.488 24 E N 3.065 123.375 120.200 0.184 0.000 2.223 24 E HA 0.117 4.466 4.350 -0.002 0.000 0.282 24 E C -1.978 174.688 176.600 0.110 0.000 1.046 24 E CA -1.650 54.820 56.400 0.117 0.000 0.857 24 E CB 0.781 30.539 29.700 0.095 0.000 1.055 24 E HN 0.387 nan 8.360 nan 0.000 0.409 25 P HA -0.209 nan 4.420 nan 0.000 0.221 25 P C 0.700 178.035 177.300 0.058 0.000 1.145 25 P CA 1.067 64.206 63.100 0.066 0.000 0.795 25 P CB 0.310 32.044 31.700 0.058 0.000 0.775 26 A N -0.790 122.069 122.820 0.066 0.000 1.997 26 A HA 0.012 4.332 4.320 -0.002 0.000 0.212 26 A C 2.112 179.722 177.584 0.045 0.000 1.178 26 A CA 1.511 53.581 52.037 0.055 0.000 0.698 26 A CB -0.678 18.358 19.000 0.061 0.000 0.842 26 A HN 0.299 nan 8.150 nan 0.000 0.458 27 S N -3.384 112.347 115.700 0.052 0.000 2.524 27 S HA 0.431 4.900 4.470 -0.002 0.000 0.222 27 S C 1.444 176.070 174.600 0.043 0.000 1.040 27 S CA 1.152 59.378 58.200 0.043 0.000 0.915 27 S CB 0.371 63.598 63.200 0.046 0.000 0.831 27 S HN 1.812 nan 8.310 nan 0.000 0.492 28 G N 1.494 110.332 108.800 0.065 0.000 2.199 28 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.254 28 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.254 28 G C 0.349 175.336 174.900 0.145 0.000 0.982 28 G CA -0.061 45.069 45.100 0.051 0.000 0.632 28 G HN 1.356 nan 8.290 nan 0.000 0.529 29 A N 0.371 123.284 122.820 0.155 0.000 2.511 29 A HA 0.506 4.825 4.320 -0.002 0.000 0.242 29 A C 0.595 178.351 177.584 0.287 0.000 1.069 29 A CA 0.880 53.028 52.037 0.185 0.000 0.763 29 A CB 0.226 19.290 19.000 0.106 0.000 1.001 29 A HN 0.743 nan 8.150 nan 0.000 0.498 30 E N 1.808 122.183 120.200 0.292 0.000 2.376 30 E HA 0.177 4.526 4.350 -0.002 0.000 0.266 30 E C 0.229 176.811 176.600 -0.030 0.000 1.009 30 E CA -0.220 56.197 56.400 0.029 0.000 0.902 30 E CB 0.393 30.108 29.700 0.025 0.000 0.972 30 E HN 0.719 nan 8.360 nan 0.000 0.439 31 L N 3.408 124.561 121.223 -0.117 0.000 2.470 31 L HA 0.319 4.658 4.340 -0.002 0.000 0.219 31 L C 0.931 177.816 176.870 0.024 0.000 1.071 31 L CA 0.884 55.708 54.840 -0.027 0.000 0.850 31 L CB 0.241 42.278 42.059 -0.036 0.000 1.040 31 L HN 0.841 nan 8.230 nan 0.000 0.475 32 G N -0.769 108.013 108.800 -0.031 0.000 2.350 32 G HA2 0.116 4.075 3.960 -0.002 0.000 0.276 32 G HA3 0.116 4.075 3.960 -0.002 0.000 0.276 32 G C -1.405 173.502 174.900 0.012 0.000 1.313 32 G CA 0.053 45.201 45.100 0.080 0.000 0.903 32 G HN 0.141 nan 8.290 nan 0.000 0.490 33 S N -1.663 114.107 115.700 0.117 0.000 2.595 33 S HA 0.895 5.364 4.470 -0.002 0.000 0.281 33 S C -0.546 174.135 174.600 0.134 0.000 1.117 33 S CA 0.021 58.255 58.200 0.057 0.000 0.873 33 S CB 1.614 64.829 63.200 0.025 0.000 1.108 33 S HN 2.293 nan 8.310 nan 0.000 0.477 34 V N -2.129 117.826 119.914 0.068 0.000 2.823 34 V HA 0.815 4.934 4.120 -0.002 0.000 0.312 34 V C -3.231 172.897 176.094 0.056 0.000 1.072 34 V CA -2.898 59.452 62.300 0.083 0.000 0.937 34 V CB 1.134 32.975 31.823 0.030 0.000 1.013 34 V HN 0.741 nan 8.190 nan 0.000 0.430 35 P HA 0.348 nan 4.420 nan 0.000 0.268 35 P C -0.522 176.786 177.300 0.015 0.000 1.208 35 P CA 0.203 63.327 63.100 0.040 0.000 0.777 35 P CB 0.656 32.385 31.700 0.049 0.000 0.875 36 A N 3.745 126.567 122.820 0.004 0.000 2.786 36 A HA 0.390 4.709 4.320 -0.002 0.000 0.346 36 A C 0.261 177.833 177.584 -0.020 0.000 1.265 36 A CA -0.596 51.437 52.037 -0.007 0.000 0.858 36 A CB -0.605 18.392 19.000 -0.005 0.000 1.118 36 A HN 0.450 nan 8.150 nan 0.000 0.482 37 M N 1.924 121.507 119.600 -0.027 0.000 2.252 37 M HA 0.076 4.556 4.480 -0.002 0.000 0.329 37 M C 1.007 177.269 176.300 -0.063 0.000 1.101 37 M CA 0.437 55.711 55.300 -0.043 0.000 1.117 37 M CB 0.627 33.195 32.600 -0.053 0.000 1.563 37 M HN 0.787 nan 8.290 nan 0.000 0.445 38 S N 0.262 115.918 115.700 -0.074 0.000 2.646 38 S HA 0.263 4.733 4.470 -0.002 0.000 0.276 38 S C 1.176 175.685 174.600 -0.152 0.000 1.222 38 S CA -0.312 57.823 58.200 -0.108 0.000 1.014 38 S CB 1.292 64.439 63.200 -0.088 0.000 0.991 38 S HN 0.833 nan 8.310 nan 0.000 0.533 39 T N -0.736 113.651 114.554 -0.278 0.000 2.822 39 T HA -0.168 4.181 4.350 -0.002 0.000 0.270 39 T C 1.140 175.758 174.700 -0.137 0.000 1.064 39 T CA 1.664 63.484 62.100 -0.466 0.000 1.131 39 T CB -0.696 67.553 68.868 -1.031 0.000 0.858 39 T HN 0.692 nan 8.240 nan 0.000 0.483 40 E N 1.243 121.388 120.200 -0.091 0.000 2.152 40 E HA -0.009 4.341 4.350 -0.002 0.000 0.192 40 E C 2.323 178.931 176.600 0.014 0.000 0.983 40 E CA 1.030 57.425 56.400 -0.007 0.000 0.818 40 E CB -0.156 29.527 29.700 -0.028 0.000 0.758 40 E HN 0.702 nan 8.360 nan 0.000 0.467 41 E N -0.245 119.940 120.200 -0.025 0.000 2.152 41 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 41 E C 1.898 178.477 176.600 -0.034 0.000 0.983 41 E CA 0.634 57.028 56.400 -0.010 0.000 0.818 41 E CB 0.201 29.880 29.700 -0.037 0.000 0.758 41 E HN 0.057 nan 8.360 nan 0.000 0.467 42 V N 1.893 121.758 119.914 -0.081 0.000 2.427 42 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 42 V C 1.495 177.382 176.094 -0.344 0.000 1.051 42 V CA 1.795 63.950 62.300 -0.241 0.000 1.048 42 V CB -0.359 31.426 31.823 -0.064 0.000 0.666 42 V HN 0.213 nan 8.190 nan 0.000 0.456 43 D N -1.033 119.359 120.400 -0.013 0.000 2.144 43 D HA -0.200 4.439 4.640 -0.002 0.000 0.199 43 D C 1.878 178.213 176.300 0.059 0.000 0.984 43 D CA 1.437 55.500 54.000 0.106 0.000 0.834 43 D CB -0.230 40.718 40.800 0.247 0.000 0.955 43 D HN 0.624 nan 8.370 nan 0.000 0.465 44 Y N 0.804 121.059 120.300 -0.074 0.000 2.337 44 Y HA -0.121 4.429 4.550 -0.001 0.000 0.293 44 Y C 2.144 177.979 175.900 -0.109 0.000 1.123 44 Y CA 0.677 58.735 58.100 -0.071 0.000 1.201 44 Y CB 0.140 38.556 38.460 -0.074 0.000 1.011 44 Y HN -0.235 nan 8.280 nan 0.000 0.545 45 V N -0.393 119.386 119.914 -0.225 0.000 2.307 45 V HA -0.304 3.815 4.120 -0.002 0.000 0.245 45 V C 1.916 177.891 176.094 -0.198 0.000 1.045 45 V CA 1.887 64.007 62.300 -0.301 0.000 1.024 45 V CB -0.835 30.802 31.823 -0.309 0.000 0.651 45 V HN 0.409 nan 8.190 nan 0.000 0.449 46 Y N 0.582 120.730 120.300 -0.253 0.000 2.242 46 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 46 Y C 2.539 178.307 175.900 -0.219 0.000 1.137 46 Y CA 0.672 58.612 58.100 -0.265 0.000 1.181 46 Y CB -1.409 36.806 38.460 -0.409 0.000 0.989 46 Y HN 0.223 nan 8.280 nan 0.000 0.527 47 A N -0.776 122.020 122.820 -0.041 0.000 1.930 47 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 47 A C 2.507 179.988 177.584 -0.172 0.000 1.175 47 A CA 1.764 53.758 52.037 -0.071 0.000 0.627 47 A CB -0.853 18.128 19.000 -0.033 0.000 0.815 47 A HN 0.373 nan 8.150 nan 0.000 0.443 48 S N -0.028 115.470 115.700 -0.337 0.000 2.356 48 S HA -0.047 4.422 4.470 -0.002 0.000 0.223 48 S C 2.339 176.803 174.600 -0.225 0.000 1.032 48 S CA 1.227 59.203 58.200 -0.373 0.000 1.005 48 S CB -0.470 62.388 63.200 -0.569 0.000 0.867 48 S HN 0.791 nan 8.310 nan 0.000 0.449 49 A N 2.124 124.832 122.820 -0.187 0.000 1.877 49 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 49 A C 2.019 179.544 177.584 -0.099 0.000 1.186 49 A CA 1.230 53.181 52.037 -0.144 0.000 0.620 49 A CB -0.362 18.567 19.000 -0.119 0.000 0.822 49 A HN 0.256 nan 8.150 nan 0.000 0.443 50 K N 0.085 120.437 120.400 -0.080 0.000 2.209 50 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 50 K C 1.876 178.454 176.600 -0.037 0.000 1.048 50 K CA 1.476 57.733 56.287 -0.050 0.000 0.940 50 K CB -0.274 32.203 32.500 -0.038 0.000 0.729 50 K HN 0.634 nan 8.250 nan 0.000 0.451 51 K N 0.691 121.059 120.400 -0.054 0.000 2.116 51 K HA 0.008 4.328 4.320 -0.002 0.000 0.203 51 K C 1.874 178.457 176.600 -0.028 0.000 1.052 51 K CA 0.960 57.223 56.287 -0.040 0.000 0.952 51 K CB 0.076 32.541 32.500 -0.058 0.000 0.729 51 K HN 0.050 nan 8.250 nan 0.000 0.446 52 A N 0.846 123.638 122.820 -0.047 0.000 2.072 52 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 52 A C 1.977 179.584 177.584 0.038 0.000 1.156 52 A CA 0.406 52.429 52.037 -0.023 0.000 0.701 52 A CB -0.242 18.710 19.000 -0.081 0.000 0.816 52 A HN 0.330 nan 8.150 nan 0.000 0.458 53 Q N 0.326 120.144 119.800 0.029 0.000 2.045 53 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 53 Q C -0.638 175.434 176.000 0.121 0.000 0.991 53 Q CA 2.414 58.273 55.803 0.093 0.000 0.851 53 Q CB -1.257 27.509 28.738 0.047 0.000 0.911 53 Q HN 0.420 nan 8.270 nan 0.000 0.418 54 P HA -0.167 nan 4.420 nan 0.000 0.216 54 P C 0.864 178.199 177.300 0.057 0.000 1.157 54 P CA 2.382 65.511 63.100 0.048 0.000 0.880 54 P CB -0.376 31.341 31.700 0.029 0.000 0.791 55 A N -1.564 121.305 122.820 0.081 0.000 2.015 55 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 55 A C 2.214 179.883 177.584 0.142 0.000 1.163 55 A CA 0.953 53.044 52.037 0.090 0.000 0.646 55 A CB -1.780 17.275 19.000 0.092 0.000 0.806 55 A HN 0.333 nan 8.150 nan 0.000 0.448 56 W N 0.681 121.966 121.300 -0.026 0.000 2.407 56 W HA -0.114 4.545 4.660 -0.001 0.000 0.305 56 W C 2.237 178.725 176.519 -0.051 0.000 1.196 56 W CA 1.356 58.684 57.345 -0.028 0.000 1.311 56 W CB -0.220 29.218 29.460 -0.037 0.000 1.135 56 W HN 0.356 nan 8.180 nan 0.000 0.514 57 R N 0.981 121.469 120.500 -0.020 0.000 2.193 57 R HA -0.132 4.207 4.340 -0.002 0.000 0.229 57 R C 2.090 178.270 176.300 -0.199 0.000 1.110 57 R CA 1.496 57.495 56.100 -0.168 0.000 0.988 57 R CB -0.476 29.794 30.300 -0.050 0.000 0.871 57 R HN 0.125 nan 8.270 nan 0.000 0.458 58 A N 0.920 123.669 122.820 -0.117 0.000 2.119 58 A HA 0.120 4.439 4.320 -0.002 0.000 0.216 58 A C 1.067 178.569 177.584 -0.137 0.000 1.152 58 A CA 0.161 52.139 52.037 -0.098 0.000 0.708 58 A CB -0.100 18.878 19.000 -0.037 0.000 0.805 58 A HN 0.201 nan 8.150 nan 0.000 0.460 59 L N 0.716 121.815 121.223 -0.208 0.000 2.474 59 L HA 0.162 4.501 4.340 -0.002 0.000 0.259 59 L C 1.104 177.812 176.870 -0.270 0.000 1.232 59 L CA -0.217 54.490 54.840 -0.222 0.000 0.821 59 L CB 0.551 42.423 42.059 -0.311 0.000 1.108 59 L HN 0.425 nan 8.230 nan 0.000 0.495 60 S N -0.944 114.639 115.700 -0.196 0.000 2.617 60 S HA 0.155 4.624 4.470 -0.002 0.000 0.269 60 S C 0.782 175.266 174.600 -0.193 0.000 1.292 60 S CA -0.549 57.562 58.200 -0.148 0.000 1.010 60 S CB 0.654 63.819 63.200 -0.058 0.000 0.944 60 S HN 0.429 nan 8.310 nan 0.000 0.536 61 Y N 0.949 121.170 120.300 -0.132 0.000 2.165 61 Y HA -0.136 4.413 4.550 -0.001 0.000 0.286 61 Y C 2.204 178.036 175.900 -0.112 0.000 1.155 61 Y CA 1.774 59.795 58.100 -0.131 0.000 1.164 61 Y CB -0.339 38.066 38.460 -0.092 0.000 0.978 61 Y HN 0.754 nan 8.280 nan 0.000 0.513 62 I N -0.012 120.605 120.570 0.079 0.000 2.361 62 I HA -0.310 3.860 4.170 -0.002 0.000 0.251 62 I C 1.879 177.980 176.117 -0.026 0.000 1.133 62 I CA 1.613 62.930 61.300 0.028 0.000 1.413 62 I CB -0.159 37.851 38.000 0.017 0.000 1.073 62 I HN 0.335 nan 8.210 nan 0.000 0.424 63 E N 0.388 120.543 120.200 -0.075 0.000 2.110 63 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 63 E C 2.260 178.797 176.600 -0.104 0.000 0.988 63 E CA 0.969 57.293 56.400 -0.127 0.000 0.804 63 E CB -0.034 29.587 29.700 -0.132 0.000 0.745 63 E HN 0.511 nan 8.360 nan 0.000 0.458 64 R N 0.150 120.574 120.500 -0.127 0.000 2.115 64 R HA 0.005 4.344 4.340 -0.002 0.000 0.226 64 R C 2.239 178.595 176.300 0.094 0.000 1.100 64 R CA 0.884 56.950 56.100 -0.056 0.000 0.980 64 R CB -0.086 29.990 30.300 -0.373 0.000 0.875 64 R HN 0.076 nan 8.270 nan 0.000 0.445 65 A N 1.057 123.883 122.820 0.010 0.000 1.968 65 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 65 A C 2.282 179.826 177.584 -0.068 0.000 1.169 65 A CA 1.294 53.289 52.037 -0.070 0.000 0.638 65 A CB -0.292 18.683 19.000 -0.042 0.000 0.812 65 A HN 0.343 nan 8.150 nan 0.000 0.446 66 A N -1.371 121.468 122.820 0.032 0.000 1.930 66 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 66 A C 2.058 179.668 177.584 0.044 0.000 1.175 66 A CA 1.315 53.383 52.037 0.052 0.000 0.627 66 A CB -0.751 18.206 19.000 -0.071 0.000 0.815 66 A HN 0.615 nan 8.150 nan 0.000 0.443 67 Y N -0.036 120.313 120.300 0.083 0.000 2.145 67 Y HA -0.167 4.382 4.550 -0.001 0.000 0.286 67 Y C 2.270 178.188 175.900 0.029 0.000 1.145 67 Y CA 1.339 59.502 58.100 0.105 0.000 1.148 67 Y CB -0.186 38.425 38.460 0.252 0.000 0.981 67 Y HN 0.184 nan 8.280 nan 0.000 0.507 68 L N -1.120 120.209 121.223 0.177 0.000 2.083 68 L HA -0.263 4.076 4.340 -0.002 0.000 0.209 68 L C 2.253 179.083 176.870 -0.068 0.000 1.083 68 L CA 0.963 55.803 54.840 0.001 0.000 0.752 68 L CB -0.618 41.420 42.059 -0.034 0.000 0.899 68 L HN 0.381 nan 8.230 nan 0.000 0.433 69 H N -0.101 118.982 119.070 0.022 0.000 2.423 69 H HA -0.154 4.401 4.556 -0.002 0.000 0.297 69 H C 2.203 177.511 175.328 -0.033 0.000 1.075 69 H CA 1.297 57.337 56.048 -0.012 0.000 1.342 69 H CB 0.104 29.858 29.762 -0.012 0.000 1.395 69 H HN 0.179 nan 8.280 nan 0.000 0.530 70 K N 0.657 121.115 120.400 0.097 0.000 2.025 70 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 70 K C 2.177 178.748 176.600 -0.048 0.000 1.049 70 K CA 0.978 57.286 56.287 0.035 0.000 0.933 70 K CB -0.309 32.231 32.500 0.066 0.000 0.714 70 K HN -0.033 nan 8.250 nan 0.000 0.438 71 V N 1.060 120.892 119.914 -0.137 0.000 2.287 71 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 71 V C 2.362 178.306 176.094 -0.249 0.000 1.053 71 V CA 2.090 64.188 62.300 -0.338 0.000 1.027 71 V CB -0.954 30.430 31.823 -0.731 0.000 0.646 71 V HN 0.514 nan 8.190 nan 0.000 0.447 72 A N -0.079 122.650 122.820 -0.152 0.000 1.902 72 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 72 A C 1.981 179.533 177.584 -0.053 0.000 1.181 72 A CA 2.026 54.013 52.037 -0.083 0.000 0.623 72 A CB -0.681 18.315 19.000 -0.007 0.000 0.818 72 A HN 0.537 nan 8.150 nan 0.000 0.443 73 D N 0.022 120.404 120.400 -0.030 0.000 2.123 73 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 73 D C 1.766 178.044 176.300 -0.036 0.000 0.992 73 D CA 1.161 55.148 54.000 -0.023 0.000 0.833 73 D CB -0.354 40.439 40.800 -0.011 0.000 0.954 73 D HN 0.528 nan 8.370 nan 0.000 0.455 74 I N 0.316 120.852 120.570 -0.056 0.000 2.315 74 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 74 I C 2.331 178.415 176.117 -0.054 0.000 1.117 74 I CA 0.564 61.831 61.300 -0.055 0.000 1.404 74 I CB -0.042 37.912 38.000 -0.076 0.000 1.071 74 I HN -0.009 nan 8.210 nan 0.000 0.419 75 L N -0.526 120.652 121.223 -0.076 0.000 2.083 75 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 75 L C 2.610 179.457 176.870 -0.038 0.000 1.083 75 L CA 0.998 55.802 54.840 -0.060 0.000 0.752 75 L CB -0.390 41.623 42.059 -0.078 0.000 0.899 75 L HN 0.296 nan 8.230 nan 0.000 0.433 76 M N -0.820 118.759 119.600 -0.036 0.000 2.132 76 M HA -0.179 4.300 4.480 -0.002 0.000 0.263 76 M C 2.324 178.613 176.300 -0.019 0.000 1.065 76 M CA 1.496 56.780 55.300 -0.026 0.000 1.122 76 M CB -1.171 31.416 32.600 -0.023 0.000 1.365 76 M HN 0.211 nan 8.290 nan 0.000 0.411 77 R N 0.385 120.874 120.500 -0.017 0.000 2.081 77 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 77 R C 0.241 176.540 176.300 -0.003 0.000 1.131 77 R CA 1.538 57.633 56.100 -0.009 0.000 0.960 77 R CB 0.022 30.316 30.300 -0.010 0.000 0.856 77 R HN 0.254 nan 8.270 nan 0.000 0.436 78 D N 0.338 120.735 120.400 -0.004 0.000 2.427 78 D HA -0.014 4.625 4.640 -0.002 0.000 0.224 78 D C 0.985 177.289 176.300 0.008 0.000 1.157 78 D CA 0.154 54.158 54.000 0.006 0.000 0.828 78 D CB 0.537 41.342 40.800 0.008 0.000 0.974 78 D HN 0.452 nan 8.370 nan 0.000 0.498 79 K N 0.569 120.967 120.400 -0.003 0.000 2.209 79 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 79 K C 1.035 177.630 176.600 -0.008 0.000 1.048 79 K CA 1.104 57.382 56.287 -0.016 0.000 0.940 79 K CB 0.112 32.592 32.500 -0.034 0.000 0.729 79 K HN -0.107 nan 8.250 nan 0.000 0.451 80 E N 1.393 121.612 120.200 0.032 0.000 2.112 80 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 80 E C 1.856 178.538 176.600 0.138 0.000 0.979 80 E CA 0.892 57.356 56.400 0.106 0.000 0.814 80 E CB 0.002 29.782 29.700 0.132 0.000 0.762 80 E HN 0.318 nan 8.360 nan 0.000 0.460 81 K N 0.755 121.205 120.400 0.083 0.000 1.985 81 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 81 K C 2.039 178.687 176.600 0.080 0.000 1.047 81 K CA 1.423 57.756 56.287 0.077 0.000 0.932 81 K CB -0.242 32.288 32.500 0.050 0.000 0.716 81 K HN 0.073 nan 8.250 nan 0.000 0.439 82 I N 0.504 121.107 120.570 0.055 0.000 2.226 82 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 82 I C 2.440 178.582 176.117 0.042 0.000 1.100 82 I CA 1.404 62.731 61.300 0.046 0.000 1.374 82 I CB -0.558 37.460 38.000 0.030 0.000 1.057 82 I HN 0.387 nan 8.210 nan 0.000 0.413 83 G N 0.388 109.203 108.800 0.025 0.000 2.443 83 G HA2 -0.167 3.793 3.960 -0.002 0.000 0.219 83 G HA3 -0.167 3.793 3.960 -0.002 0.000 0.219 83 G C 1.842 176.819 174.900 0.128 0.000 1.131 83 G CA 0.754 45.839 45.100 -0.025 0.000 0.775 83 G HN 0.493 nan 8.290 nan 0.000 0.547 84 A N 0.518 123.506 122.820 0.280 0.000 1.930 84 A HA 0.157 4.476 4.320 -0.002 0.000 0.217 84 A C 2.332 180.013 177.584 0.161 0.000 1.175 84 A CA 1.012 53.242 52.037 0.321 0.000 0.627 84 A CB -0.218 18.898 19.000 0.194 0.000 0.815 84 A HN 0.372 nan 8.150 nan 0.000 0.443 85 I N -0.984 119.650 120.570 0.107 0.000 2.480 85 I HA -0.114 4.056 4.170 -0.002 0.000 0.251 85 I C 2.319 178.466 176.117 0.049 0.000 1.124 85 I CA 0.624 61.963 61.300 0.066 0.000 1.444 85 I CB -0.120 37.907 38.000 0.046 0.000 1.098 85 I HN 0.382 nan 8.210 nan 0.000 0.428 86 L N 0.387 121.637 121.223 0.043 0.000 2.046 86 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 86 L C 2.635 179.522 176.870 0.029 0.000 1.077 86 L CA 2.140 56.993 54.840 0.023 0.000 0.747 86 L CB -0.777 41.280 42.059 -0.004 0.000 0.896 86 L HN 0.229 nan 8.230 nan 0.000 0.432 87 S N -0.672 115.060 115.700 0.053 0.000 2.370 87 S HA -0.261 4.208 4.470 -0.002 0.000 0.226 87 S C 2.079 176.730 174.600 0.084 0.000 1.033 87 S CA 1.801 60.045 58.200 0.073 0.000 1.011 87 S CB -0.304 63.006 63.200 0.185 0.000 0.852 87 S HN 0.620 nan 8.310 nan 0.000 0.457 88 K N 0.364 120.815 120.400 0.085 0.000 2.103 88 K HA -0.016 4.303 4.320 -0.002 0.000 0.204 88 K C 2.381 179.024 176.600 0.072 0.000 1.052 88 K CA 1.338 57.670 56.287 0.074 0.000 0.945 88 K CB -0.207 32.330 32.500 0.063 0.000 0.722 88 K HN 0.551 nan 8.250 nan 0.000 0.443 89 E N 0.888 121.124 120.200 0.060 0.000 2.106 89 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 89 E C 1.242 177.901 176.600 0.098 0.000 0.984 89 E CA 1.219 57.654 56.400 0.058 0.000 0.806 89 E CB 0.409 30.127 29.700 0.029 0.000 0.750 89 E HN 0.186 nan 8.360 nan 0.000 0.458 90 V N -3.180 116.810 119.914 0.127 0.000 3.176 90 V HA 0.576 4.695 4.120 -0.002 0.000 0.332 90 V C 0.454 176.705 176.094 0.262 0.000 1.414 90 V CA 0.092 62.526 62.300 0.223 0.000 1.133 90 V CB -0.041 31.963 31.823 0.301 0.000 1.088 90 V HN 0.186 nan 8.190 nan 0.000 0.473 91 A N 0.881 123.806 122.820 0.175 0.000 2.640 91 A HA -0.254 4.065 4.320 -0.002 0.000 0.300 91 A C 0.527 178.253 177.584 0.237 0.000 1.499 91 A CA 1.791 53.933 52.037 0.175 0.000 0.759 91 A CB -1.910 17.185 19.000 0.158 0.000 1.048 91 A HN 1.187 nan 8.150 nan 0.000 0.450 92 K N 0.303 120.783 120.400 0.134 0.000 2.207 92 K HA 0.601 4.920 4.320 -0.002 0.000 0.255 92 K C 0.540 177.128 176.600 -0.019 0.000 0.941 92 K CA -0.122 56.154 56.287 -0.019 0.000 0.825 92 K CB 1.499 33.710 32.500 -0.481 0.000 1.119 92 K HN 1.012 nan 8.250 nan 0.000 0.430 93 G N 2.181 110.974 108.800 -0.013 0.000 2.460 93 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.230 93 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.230 93 G C 0.249 175.164 174.900 0.026 0.000 1.248 93 G CA -0.032 45.085 45.100 0.028 0.000 0.863 93 G HN 0.863 nan 8.290 nan 0.000 0.549 94 Y N 1.395 121.681 120.300 -0.024 0.000 2.114 94 Y HA -0.174 4.375 4.550 -0.002 0.000 0.284 94 Y C 2.795 178.678 175.900 -0.030 0.000 1.143 94 Y CA 2.226 60.312 58.100 -0.024 0.000 1.135 94 Y CB 0.005 38.458 38.460 -0.010 0.000 0.980 94 Y HN 0.571 nan 8.280 nan 0.000 0.499 95 K N -0.160 120.141 120.400 -0.165 0.000 2.097 95 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 95 K C 2.362 178.827 176.600 -0.226 0.000 1.049 95 K CA 1.586 57.729 56.287 -0.241 0.000 0.933 95 K CB -0.328 32.139 32.500 -0.054 0.000 0.717 95 K HN 0.433 nan 8.250 nan 0.000 0.442 96 S N 0.643 116.244 115.700 -0.163 0.000 2.428 96 S HA -0.013 4.456 4.470 -0.002 0.000 0.230 96 S C 2.171 176.658 174.600 -0.189 0.000 1.014 96 S CA 0.718 58.827 58.200 -0.151 0.000 0.957 96 S CB -0.011 63.105 63.200 -0.140 0.000 0.784 96 S HN 0.272 nan 8.310 nan 0.000 0.499 97 A N 1.384 124.064 122.820 -0.233 0.000 1.897 97 A HA 0.151 4.470 4.320 -0.002 0.000 0.215 97 A C 2.361 179.813 177.584 -0.220 0.000 1.181 97 A CA 1.441 53.349 52.037 -0.215 0.000 0.620 97 A CB -1.036 17.856 19.000 -0.180 0.000 0.821 97 A HN 0.461 nan 8.150 nan 0.000 0.443 98 V N 0.122 119.832 119.914 -0.339 0.000 2.515 98 V HA -0.188 3.931 4.120 -0.002 0.000 0.250 98 V C 2.677 178.668 176.094 -0.171 0.000 1.058 98 V CA 2.209 64.337 62.300 -0.287 0.000 1.064 98 V CB -0.598 30.982 31.823 -0.404 0.000 0.675 98 V HN 0.546 nan 8.190 nan 0.000 0.461 99 S N -0.586 115.019 115.700 -0.159 0.000 2.423 99 S HA -0.200 4.269 4.470 -0.002 0.000 0.231 99 S C 1.947 176.501 174.600 -0.076 0.000 1.014 99 S CA 1.444 59.581 58.200 -0.104 0.000 0.965 99 S CB -0.158 62.986 63.200 -0.093 0.000 0.785 99 S HN 0.788 nan 8.310 nan 0.000 0.495 100 E N 1.216 121.374 120.200 -0.070 0.000 2.047 100 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 100 E C 1.849 178.432 176.600 -0.028 0.000 0.987 100 E CA 1.231 57.618 56.400 -0.021 0.000 0.799 100 E CB -0.098 29.600 29.700 -0.003 0.000 0.752 100 E HN 0.264 nan 8.360 nan 0.000 0.449 101 V N 0.632 120.519 119.914 -0.045 0.000 2.332 101 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 101 V C 2.446 178.515 176.094 -0.041 0.000 1.055 101 V CA 1.514 63.792 62.300 -0.037 0.000 1.038 101 V CB -0.346 31.451 31.823 -0.043 0.000 0.651 101 V HN 0.236 nan 8.190 nan 0.000 0.450 102 V N 0.089 119.972 119.914 -0.052 0.000 2.343 102 V HA -0.278 3.842 4.120 -0.002 0.000 0.247 102 V C 2.606 178.673 176.094 -0.045 0.000 1.051 102 V CA 2.454 64.725 62.300 -0.048 0.000 1.036 102 V CB -0.726 31.065 31.823 -0.054 0.000 0.654 102 V HN 0.528 nan 8.190 nan 0.000 0.451 103 R N -0.005 120.463 120.500 -0.052 0.000 2.148 103 R HA -0.129 4.210 4.340 -0.002 0.000 0.227 103 R C 2.170 178.440 176.300 -0.051 0.000 1.103 103 R CA 1.998 58.062 56.100 -0.061 0.000 0.983 103 R CB -0.632 29.621 30.300 -0.078 0.000 0.874 103 R HN 0.549 nan 8.270 nan 0.000 0.451 104 T N 0.155 114.686 114.554 -0.038 0.000 2.701 104 T HA -0.064 4.285 4.350 -0.002 0.000 0.263 104 T C 1.859 176.544 174.700 -0.025 0.000 1.040 104 T CA 1.360 63.443 62.100 -0.028 0.000 1.147 104 T CB -0.507 68.350 68.868 -0.018 0.000 0.865 104 T HN 0.425 nan 8.240 nan 0.000 0.426 105 A N 1.731 124.532 122.820 -0.030 0.000 1.917 105 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 105 A C 2.201 179.788 177.584 0.004 0.000 1.182 105 A CA 1.904 53.926 52.037 -0.025 0.000 0.633 105 A CB -0.666 18.317 19.000 -0.028 0.000 0.819 105 A HN 0.603 nan 8.150 nan 0.000 0.448 106 E N -0.892 119.308 120.200 0.001 0.000 2.077 106 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 106 E C 1.914 178.545 176.600 0.052 0.000 0.989 106 E CA 1.249 57.662 56.400 0.023 0.000 0.800 106 E CB -0.231 29.459 29.700 -0.015 0.000 0.746 106 E HN 0.737 nan 8.360 nan 0.000 0.452 107 I N 0.645 121.225 120.570 0.016 0.000 2.617 107 I HA -0.180 3.989 4.170 -0.002 0.000 0.256 107 I C 1.966 178.129 176.117 0.076 0.000 1.167 107 I CA 0.694 62.016 61.300 0.036 0.000 1.469 107 I CB 0.183 38.173 38.000 -0.016 0.000 1.098 107 I HN 0.084 nan 8.210 nan 0.000 0.436 108 I N 0.702 121.298 120.570 0.043 0.000 2.252 108 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 108 I C 1.902 178.035 176.117 0.026 0.000 1.102 108 I CA 1.685 63.002 61.300 0.027 0.000 1.385 108 I CB -0.471 37.517 38.000 -0.019 0.000 1.064 108 I HN 0.289 nan 8.210 nan 0.000 0.414 109 N N -0.423 118.322 118.700 0.075 0.000 2.244 109 N HA -0.210 4.529 4.740 -0.002 0.000 0.183 109 N C 1.856 177.455 175.510 0.149 0.000 1.016 109 N CA 0.831 53.968 53.050 0.145 0.000 0.866 109 N CB -0.059 38.550 38.487 0.203 0.000 0.980 109 N HN 0.266 nan 8.380 nan 0.000 0.430 110 Y N 1.184 121.505 120.300 0.036 0.000 2.220 110 Y HA -0.019 4.530 4.550 -0.002 0.000 0.291 110 Y C 2.292 178.200 175.900 0.013 0.000 1.129 110 Y CA 1.241 59.358 58.100 0.028 0.000 1.161 110 Y CB -0.205 38.261 38.460 0.010 0.000 0.997 110 Y HN 0.023 nan 8.280 nan 0.000 0.522 111 A N 0.124 123.051 122.820 0.178 0.000 1.972 111 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 111 A C 2.335 179.921 177.584 0.005 0.000 1.169 111 A CA 1.619 53.715 52.037 0.100 0.000 0.635 111 A CB -1.322 17.736 19.000 0.097 0.000 0.810 111 A HN 0.546 nan 8.150 nan 0.000 0.446 112 A N -0.509 122.279 122.820 -0.053 0.000 1.902 112 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 112 A C 1.931 179.454 177.584 -0.102 0.000 1.181 112 A CA 1.682 53.629 52.037 -0.149 0.000 0.623 112 A CB -0.306 18.401 19.000 -0.487 0.000 0.818 112 A HN 0.419 nan 8.150 nan 0.000 0.443 113 E N -0.773 119.376 120.200 -0.085 0.000 2.299 113 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 113 E C 1.839 178.346 176.600 -0.155 0.000 0.998 113 E CA 1.023 57.371 56.400 -0.086 0.000 0.851 113 E CB -0.048 29.590 29.700 -0.103 0.000 0.795 113 E HN 0.727 nan 8.360 nan 0.000 0.492 114 E N 0.510 120.601 120.200 -0.182 0.000 2.076 114 E HA -0.048 4.301 4.350 -0.002 0.000 0.190 114 E C 2.033 178.572 176.600 -0.102 0.000 0.979 114 E CA 1.301 57.608 56.400 -0.155 0.000 0.807 114 E CB -0.558 29.087 29.700 -0.091 0.000 0.761 114 E HN 0.203 nan 8.360 nan 0.000 0.454 115 G N 0.775 109.542 108.800 -0.056 0.000 2.432 115 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 115 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 115 G C 1.300 176.123 174.900 -0.127 0.000 1.135 115 G CA 1.069 46.154 45.100 -0.026 0.000 0.767 115 G HN 0.390 nan 8.290 nan 0.000 0.550 116 L N -2.541 118.609 121.223 -0.122 0.000 2.645 116 L HA 0.501 4.840 4.340 -0.002 0.000 0.235 116 L C 1.645 178.337 176.870 -0.298 0.000 1.150 116 L CA 0.361 55.056 54.840 -0.241 0.000 0.911 116 L CB 0.192 42.221 42.059 -0.050 0.000 1.077 116 L HN -0.068 nan 8.230 nan 0.000 0.438 117 R N -0.460 119.891 120.500 -0.247 0.000 2.629 117 R HA 0.383 4.722 4.340 -0.002 0.000 0.408 117 R C -0.378 175.808 176.300 -0.190 0.000 1.057 117 R CA -0.352 55.629 56.100 -0.197 0.000 1.119 117 R CB 0.470 30.686 30.300 -0.139 0.000 1.403 117 R HN 0.230 nan 8.270 nan 0.000 0.576 118 M N 1.782 121.235 119.600 -0.246 0.000 2.120 118 M HA 0.206 4.685 4.480 -0.002 0.000 0.354 118 M C 0.012 176.208 176.300 -0.173 0.000 1.287 118 M CA 0.357 55.552 55.300 -0.175 0.000 1.103 118 M CB 0.776 33.288 32.600 -0.148 0.000 1.623 118 M HN 0.054 nan 8.290 nan 0.000 0.471 119 E N 1.012 121.146 120.200 -0.109 0.000 2.232 119 E HA 0.745 5.094 4.350 -0.002 0.000 0.265 119 E C 0.329 176.900 176.600 -0.050 0.000 1.001 119 E CA -0.886 55.464 56.400 -0.084 0.000 0.870 119 E CB 1.471 31.131 29.700 -0.065 0.000 1.175 119 E HN 0.759 nan 8.360 nan 0.000 0.407 120 G N 0.409 109.189 108.800 -0.033 0.000 2.642 120 G HA2 0.477 4.436 3.960 -0.002 0.000 0.291 120 G HA3 0.477 4.436 3.960 -0.002 0.000 0.291 120 G C -0.803 174.092 174.900 -0.009 0.000 1.345 120 G CA -0.520 44.572 45.100 -0.012 0.000 1.043 120 G HN 0.521 nan 8.290 nan 0.000 0.528 121 E N -1.730 118.469 120.200 -0.002 0.000 2.369 121 E HA 0.560 4.909 4.350 -0.002 0.000 0.270 121 E C -1.575 175.024 176.600 -0.002 0.000 0.909 121 E CA -0.902 55.496 56.400 -0.003 0.000 0.775 121 E CB 2.851 32.548 29.700 -0.004 0.000 1.270 121 E HN 0.197 nan 8.360 nan 0.000 0.445 122 V N 2.408 122.318 119.914 -0.007 0.000 2.407 122 V HA 0.354 4.473 4.120 -0.002 0.000 0.291 122 V C -0.601 175.478 176.094 -0.026 0.000 1.018 122 V CA -0.645 61.645 62.300 -0.017 0.000 0.842 122 V CB 0.779 32.595 31.823 -0.011 0.000 0.996 122 V HN 0.482 nan 8.190 nan 0.000 0.426 123 L N 3.914 125.114 121.223 -0.039 0.000 2.334 123 L HA 0.690 5.029 4.340 -0.002 0.000 0.272 123 L C -0.021 176.818 176.870 -0.051 0.000 1.020 123 L CA -0.729 54.090 54.840 -0.035 0.000 0.812 123 L CB 1.766 43.806 42.059 -0.030 0.000 1.264 123 L HN 0.489 nan 8.230 nan 0.000 0.439 124 E N 1.060 121.241 120.200 -0.030 0.000 2.175 124 E HA 0.201 4.550 4.350 -0.002 0.000 0.278 124 E C 0.580 177.175 176.600 -0.008 0.000 0.969 124 E CA -0.329 56.052 56.400 -0.032 0.000 0.796 124 E CB 2.111 31.802 29.700 -0.016 0.000 1.104 124 E HN 0.826 nan 8.360 nan 0.000 0.395 125 G N 2.464 111.252 108.800 -0.020 0.000 2.448 125 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 125 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 125 G C 1.266 176.201 174.900 0.057 0.000 1.135 125 G CA 0.601 45.711 45.100 0.016 0.000 0.784 125 G HN 0.587 nan 8.290 nan 0.000 0.543 126 G N 0.449 109.266 108.800 0.028 0.000 2.559 126 G HA2 -0.038 3.922 3.960 -0.002 0.000 0.216 126 G HA3 -0.038 3.922 3.960 -0.002 0.000 0.216 126 G C 1.867 176.789 174.900 0.038 0.000 1.126 126 G CA 1.104 46.221 45.100 0.028 0.000 0.778 126 G HN 0.397 nan 8.290 nan 0.000 0.543 127 S N -0.540 115.196 115.700 0.060 0.000 2.406 127 S HA 0.058 4.527 4.470 -0.002 0.000 0.228 127 S C 1.677 176.335 174.600 0.097 0.000 1.020 127 S CA 0.428 58.667 58.200 0.065 0.000 0.965 127 S CB -0.162 63.084 63.200 0.076 0.000 0.798 127 S HN 0.451 nan 8.310 nan 0.000 0.488 128 F N 1.680 121.620 119.950 -0.016 0.000 2.383 128 F HA 0.224 4.750 4.527 -0.001 0.000 0.287 128 F C 0.561 176.354 175.800 -0.012 0.000 1.069 128 F CA 0.232 58.224 58.000 -0.013 0.000 1.402 128 F CB 0.626 39.618 39.000 -0.014 0.000 1.116 128 F HN 0.120 nan 8.300 nan 0.000 0.549 129 E N -0.964 119.322 120.200 0.144 0.000 2.321 129 E HA 0.494 4.843 4.350 -0.002 0.000 0.281 129 E C -0.042 176.583 176.600 0.042 0.000 0.910 129 E CA -0.245 56.192 56.400 0.062 0.000 0.770 129 E CB 1.449 31.230 29.700 0.135 0.000 1.225 129 E HN 0.004 nan 8.360 nan 0.000 0.417 130 A N 3.325 126.151 122.820 0.010 0.000 1.917 130 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 130 A C 2.239 179.831 177.584 0.014 0.000 1.182 130 A CA 2.284 54.325 52.037 0.007 0.000 0.633 130 A CB -0.996 18.002 19.000 -0.004 0.000 0.819 130 A HN 0.897 nan 8.150 nan 0.000 0.448 131 A N -0.869 121.963 122.820 0.020 0.000 2.024 131 A HA -0.013 4.306 4.320 -0.002 0.000 0.220 131 A C 1.940 179.536 177.584 0.021 0.000 1.164 131 A CA 1.797 53.846 52.037 0.020 0.000 0.643 131 A CB -0.458 18.556 19.000 0.024 0.000 0.806 131 A HN 0.444 nan 8.150 nan 0.000 0.451 132 S N -0.598 115.120 115.700 0.029 0.000 2.583 132 S HA 0.097 4.566 4.470 -0.002 0.000 0.239 132 S C 1.290 175.893 174.600 0.005 0.000 0.966 132 S CA 0.227 58.438 58.200 0.018 0.000 0.973 132 S CB 0.145 63.362 63.200 0.029 0.000 0.794 132 S HN 0.823 nan 8.310 nan 0.000 0.463 133 K N 1.086 121.489 120.400 0.005 0.000 2.280 133 K HA 0.053 4.372 4.320 -0.002 0.000 0.202 133 K C 1.236 177.825 176.600 -0.018 0.000 1.047 133 K CA 0.970 57.255 56.287 -0.003 0.000 0.942 133 K CB 0.006 32.507 32.500 0.000 0.000 0.739 133 K HN -0.090 nan 8.250 nan 0.000 0.457 134 K N 1.283 121.672 120.400 -0.019 0.000 2.404 134 K HA 0.125 4.444 4.320 -0.002 0.000 0.194 134 K C -0.101 176.458 176.600 -0.068 0.000 1.023 134 K CA 0.263 56.533 56.287 -0.028 0.000 1.094 134 K CB 0.524 33.021 32.500 -0.005 0.000 0.841 134 K HN 0.171 nan 8.250 nan 0.000 0.523 135 K N 1.796 122.149 120.400 -0.077 0.000 2.234 135 K HA 0.269 4.588 4.320 -0.002 0.000 0.277 135 K C -0.372 176.120 176.600 -0.181 0.000 1.038 135 K CA -0.376 55.834 56.287 -0.129 0.000 0.888 135 K CB 0.439 32.894 32.500 -0.075 0.000 1.091 135 K HN 0.030 nan 8.250 nan 0.000 0.467 136 I N 0.394 120.764 120.570 -0.334 0.000 2.646 136 I HA 0.672 4.841 4.170 -0.002 0.000 0.299 136 I C -1.036 174.875 176.117 -0.345 0.000 1.036 136 I CA -0.938 60.167 61.300 -0.325 0.000 1.074 136 I CB 2.338 40.117 38.000 -0.368 0.000 1.258 136 I HN 0.514 nan 8.210 nan 0.000 0.430 137 A N 5.374 128.081 122.820 -0.189 0.000 2.287 137 A HA 0.697 5.016 4.320 -0.002 0.000 0.317 137 A C -0.673 176.878 177.584 -0.057 0.000 1.220 137 A CA -0.597 51.372 52.037 -0.113 0.000 0.835 137 A CB 1.233 20.191 19.000 -0.070 0.000 1.180 137 A HN 0.589 nan 8.150 nan 0.000 0.500 138 V N 4.265 124.181 119.914 0.003 0.000 2.320 138 V HA 0.255 4.374 4.120 -0.002 0.000 0.265 138 V C -0.165 175.954 176.094 0.042 0.000 1.048 138 V CA -0.301 62.029 62.300 0.050 0.000 0.865 138 V CB 0.868 32.775 31.823 0.139 0.000 1.043 138 V HN 0.594 nan 8.190 nan 0.000 0.474 139 V N 6.417 126.345 119.914 0.022 0.000 2.350 139 V HA 0.551 4.670 4.120 -0.002 0.000 0.276 139 V C 0.189 176.296 176.094 0.023 0.000 1.028 139 V CA -0.667 61.645 62.300 0.020 0.000 0.860 139 V CB 1.155 32.983 31.823 0.008 0.000 0.990 139 V HN 0.800 nan 8.190 nan 0.000 0.453 140 R N 3.401 123.919 120.500 0.030 0.000 2.686 140 R HA 0.604 4.943 4.340 -0.002 0.000 0.286 140 R C -0.300 176.024 176.300 0.040 0.000 0.969 140 R CA -0.914 55.207 56.100 0.034 0.000 0.898 140 R CB 2.478 32.804 30.300 0.044 0.000 1.183 140 R HN 0.628 nan 8.270 nan 0.000 0.456 141 R N 1.450 121.978 120.500 0.046 0.000 2.679 141 R HA 0.190 4.529 4.340 -0.002 0.000 0.269 141 R C -0.282 176.063 176.300 0.074 0.000 1.076 141 R CA 0.081 56.215 56.100 0.057 0.000 1.160 141 R CB 0.670 31.005 30.300 0.058 0.000 1.054 141 R HN 0.573 nan 8.270 nan 0.000 0.507 142 E N 1.152 121.388 120.200 0.061 0.000 2.372 142 E HA 0.273 4.622 4.350 -0.002 0.000 0.279 142 E C -2.593 174.030 176.600 0.038 0.000 0.946 142 E CA -1.984 54.444 56.400 0.047 0.000 0.769 142 E CB 2.836 32.557 29.700 0.034 0.000 1.230 142 E HN 0.353 nan 8.360 nan 0.000 0.442 143 P HA -0.032 nan 4.420 nan 0.000 0.272 143 P C 0.887 178.201 177.300 0.023 0.000 1.230 143 P CA -0.043 63.069 63.100 0.020 0.000 0.788 143 P CB 0.798 32.512 31.700 0.024 0.000 0.949 144 V N -1.356 118.566 119.914 0.014 0.000 2.788 144 V HA 0.300 4.419 4.120 -0.002 0.000 0.251 144 V C 1.268 177.387 176.094 0.041 0.000 1.068 144 V CA 1.509 63.836 62.300 0.047 0.000 1.090 144 V CB -1.394 30.484 31.823 0.091 0.000 0.710 144 V HN 0.885 nan 8.190 nan 0.000 0.467 145 G N 0.743 109.557 108.800 0.023 0.000 2.055 145 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.160 145 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.160 145 G C -0.832 174.067 174.900 -0.001 0.000 1.087 145 G CA -0.192 44.917 45.100 0.015 0.000 1.269 145 G HN 0.812 nan 8.290 nan 0.000 0.461 146 L N 1.761 122.968 121.223 -0.027 0.000 2.264 146 L HA 0.814 5.153 4.340 -0.002 0.000 0.289 146 L C -0.133 176.713 176.870 -0.040 0.000 1.044 146 L CA -0.753 54.048 54.840 -0.065 0.000 0.807 146 L CB 1.557 43.531 42.059 -0.141 0.000 1.192 146 L HN 0.538 nan 8.230 nan 0.000 0.425 147 V N 6.204 126.106 119.914 -0.019 0.000 2.427 147 V HA 0.397 4.516 4.120 -0.002 0.000 0.286 147 V C -0.285 175.846 176.094 0.061 0.000 1.034 147 V CA -0.624 61.703 62.300 0.044 0.000 0.893 147 V CB 1.590 33.403 31.823 -0.017 0.000 0.982 147 V HN 0.732 nan 8.190 nan 0.000 0.452 148 L N 5.632 126.927 121.223 0.120 0.000 2.272 148 L HA 0.844 5.183 4.340 -0.002 0.000 0.289 148 L C 0.137 177.136 176.870 0.215 0.000 1.032 148 L CA 0.032 54.956 54.840 0.140 0.000 0.810 148 L CB 0.922 43.049 42.059 0.114 0.000 1.205 148 L HN 0.714 nan 8.230 nan 0.000 0.422 149 A N 6.593 129.557 122.820 0.241 0.000 2.330 149 A HA 0.842 5.161 4.320 -0.002 0.000 0.327 149 A C -0.827 176.985 177.584 0.379 0.000 1.155 149 A CA -0.470 51.745 52.037 0.295 0.000 0.803 149 A CB 0.649 19.800 19.000 0.251 0.000 1.208 149 A HN 0.701 nan 8.150 nan 0.000 0.477 150 I N 2.491 123.265 120.570 0.339 0.000 2.500 150 I HA 0.280 4.450 4.170 -0.002 0.000 0.286 150 I C 0.289 176.530 176.117 0.207 0.000 1.063 150 I CA -0.322 61.160 61.300 0.304 0.000 1.062 150 I CB 2.220 40.440 38.000 0.366 0.000 1.223 150 I HN 0.703 nan 8.210 nan 0.000 0.435 151 S N 6.660 122.524 115.700 0.275 0.000 2.687 151 S HA 0.735 5.204 4.470 -0.002 0.000 0.283 151 S C -2.673 171.984 174.600 0.094 0.000 1.170 151 S CA -1.345 56.965 58.200 0.183 0.000 1.008 151 S CB 1.707 65.092 63.200 0.308 0.000 1.026 151 S HN 0.330 nan 8.310 nan 0.000 0.541 152 P HA 0.310 nan 4.420 nan 0.000 0.283 152 P C 0.622 177.979 177.300 0.095 0.000 1.278 152 P CA -0.915 62.211 63.100 0.044 0.000 0.834 152 P CB 0.421 32.105 31.700 -0.027 0.000 1.150 153 F N 1.305 121.310 119.950 0.092 0.000 2.293 153 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 153 F C 1.369 177.224 175.800 0.092 0.000 1.086 153 F CA 1.489 59.544 58.000 0.093 0.000 1.375 153 F CB -1.607 37.447 39.000 0.090 0.000 1.045 153 F HN 0.128 nan 8.300 nan 0.000 0.516 154 N N -0.663 117.463 118.700 -0.957 0.000 2.457 154 N HA -0.122 4.617 4.740 -0.002 0.000 0.180 154 N C -0.630 174.297 175.510 -0.971 0.000 1.050 154 N CA 0.759 53.350 53.050 -0.765 0.000 0.906 154 N CB -0.767 37.326 38.487 -0.657 0.000 0.968 154 N HN 0.549 nan 8.380 nan 0.000 0.445 155 Y N -0.441 119.809 120.300 -0.084 0.000 2.580 155 Y HA 0.339 4.888 4.550 -0.001 0.000 0.305 155 Y C -1.944 173.962 175.900 0.011 0.000 1.069 155 Y CA -1.568 56.504 58.100 -0.047 0.000 1.193 155 Y CB 1.646 40.065 38.460 -0.068 0.000 1.126 155 Y HN -0.052 nan 8.280 nan 0.000 0.610 156 P HA -0.114 nan 4.420 nan 0.000 0.219 156 P C 1.173 178.607 177.300 0.223 0.000 1.150 156 P CA 1.207 64.418 63.100 0.186 0.000 0.814 156 P CB 0.876 32.674 31.700 0.164 0.000 0.787 157 V N 0.326 120.328 119.914 0.147 0.000 2.403 157 V HA -0.077 4.043 4.120 -0.002 0.000 0.239 157 V C 2.649 178.780 176.094 0.061 0.000 1.041 157 V CA 1.599 63.963 62.300 0.107 0.000 1.051 157 V CB -1.609 30.261 31.823 0.079 0.000 0.704 157 V HN 0.105 nan 8.190 nan 0.000 0.472 158 N N 0.133 118.880 118.700 0.077 0.000 2.018 158 N HA -0.206 4.533 4.740 -0.002 0.000 0.196 158 N C 1.376 176.894 175.510 0.013 0.000 1.043 158 N CA 1.272 54.345 53.050 0.038 0.000 0.856 158 N CB -0.072 38.451 38.487 0.060 0.000 1.042 158 N HN 0.220 nan 8.380 nan 0.000 0.423 159 L N 0.382 121.640 121.223 0.059 0.000 2.693 159 L HA 0.146 4.485 4.340 -0.002 0.000 0.242 159 L C 1.262 178.156 176.870 0.041 0.000 1.157 159 L CA 0.385 55.245 54.840 0.033 0.000 0.929 159 L CB -0.661 41.433 42.059 0.059 0.000 1.103 159 L HN 0.257 nan 8.230 nan 0.000 0.430 160 A N -1.370 121.444 122.820 -0.010 0.000 1.969 160 A HA 0.327 4.646 4.320 -0.002 0.000 0.205 160 A C 2.203 179.677 177.584 -0.183 0.000 1.364 160 A CA 0.610 52.541 52.037 -0.176 0.000 0.756 160 A CB -0.871 17.843 19.000 -0.477 0.000 0.988 160 A HN 0.316 nan 8.150 nan 0.000 0.490 161 G N 0.640 109.374 108.800 -0.110 0.000 2.462 161 G HA2 -0.201 3.759 3.960 -0.002 0.000 0.220 161 G HA3 -0.201 3.759 3.960 -0.002 0.000 0.220 161 G C 1.793 176.688 174.900 -0.007 0.000 1.121 161 G CA 1.849 46.930 45.100 -0.032 0.000 0.758 161 G HN 0.913 nan 8.290 nan 0.000 0.559 162 S N -0.300 115.392 115.700 -0.014 0.000 2.507 162 S HA 0.071 4.540 4.470 -0.002 0.000 0.235 162 S C 1.906 176.526 174.600 0.033 0.000 0.988 162 S CA 1.315 59.519 58.200 0.005 0.000 0.944 162 S CB -0.025 63.165 63.200 -0.017 0.000 0.762 162 S HN 0.505 nan 8.310 nan 0.000 0.526 163 K N 0.068 120.481 120.400 0.021 0.000 2.367 163 K HA 0.404 4.723 4.320 -0.002 0.000 0.198 163 K C 1.793 178.404 176.600 0.018 0.000 1.132 163 K CA 0.417 56.729 56.287 0.041 0.000 0.941 163 K CB -0.078 32.465 32.500 0.072 0.000 1.052 163 K HN 0.283 nan 8.250 nan 0.000 0.507 164 I N 1.791 122.351 120.570 -0.017 0.000 2.163 164 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 164 I C 2.570 178.713 176.117 0.044 0.000 1.081 164 I CA 1.364 62.650 61.300 -0.023 0.000 1.353 164 I CB -0.391 37.525 38.000 -0.141 0.000 1.054 164 I HN 0.113 nan 8.210 nan 0.000 0.407 165 A N 1.351 124.217 122.820 0.078 0.000 1.865 165 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 165 A C 0.090 177.727 177.584 0.089 0.000 1.191 165 A CA 1.915 54.013 52.037 0.103 0.000 0.623 165 A CB -2.068 16.981 19.000 0.082 0.000 0.826 165 A HN 0.267 nan 8.150 nan 0.000 0.444 166 P HA -0.118 nan 4.420 nan 0.000 0.218 166 P C 1.642 178.969 177.300 0.045 0.000 1.148 166 P CA 1.903 65.038 63.100 0.059 0.000 0.822 166 P CB -0.098 31.635 31.700 0.055 0.000 0.784 167 A N -0.650 122.188 122.820 0.030 0.000 1.854 167 A HA -0.125 4.194 4.320 -0.002 0.000 0.214 167 A C 2.227 179.872 177.584 0.101 0.000 1.192 167 A CA 1.273 53.316 52.037 0.009 0.000 0.611 167 A CB -1.555 17.431 19.000 -0.022 0.000 0.832 167 A HN 0.085 nan 8.150 nan 0.000 0.442 168 L N -0.873 120.447 121.223 0.163 0.000 2.017 168 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 168 L C 2.502 179.602 176.870 0.383 0.000 1.073 168 L CA 1.205 56.256 54.840 0.353 0.000 0.745 168 L CB -0.533 41.721 42.059 0.325 0.000 0.894 168 L HN 0.443 nan 8.230 nan 0.000 0.432 169 I N 0.622 121.326 120.570 0.223 0.000 2.315 169 I HA -0.263 3.906 4.170 -0.002 0.000 0.251 169 I C 2.293 178.474 176.117 0.107 0.000 1.125 169 I CA 1.535 62.922 61.300 0.146 0.000 1.392 169 I CB -0.404 37.670 38.000 0.123 0.000 1.065 169 I HN 0.132 nan 8.210 nan 0.000 0.424 170 A N -0.703 122.189 122.820 0.120 0.000 2.238 170 A HA 0.458 4.777 4.320 -0.002 0.000 0.208 170 A C 1.922 179.484 177.584 -0.037 0.000 1.177 170 A CA 0.709 52.809 52.037 0.105 0.000 0.804 170 A CB -0.808 18.251 19.000 0.099 0.000 0.823 170 A HN 0.860 nan 8.150 nan 0.000 0.482 171 G N -1.037 107.744 108.800 -0.032 0.000 2.201 171 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.212 171 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.212 171 G C 0.061 175.105 174.900 0.240 0.000 0.994 171 G CA -0.027 45.040 45.100 -0.055 0.000 0.644 171 G HN 0.453 nan 8.290 nan 0.000 0.508 172 N N 0.432 119.255 118.700 0.205 0.000 2.399 172 N HA 0.483 5.222 4.740 -0.002 0.000 0.250 172 N C 0.681 176.285 175.510 0.157 0.000 1.272 172 N CA 0.743 53.877 53.050 0.139 0.000 0.928 172 N CB 1.742 40.248 38.487 0.032 0.000 1.158 172 N HN 0.752 nan 8.380 nan 0.000 0.463 173 V N -1.348 118.581 119.914 0.024 0.000 2.975 173 V HA 0.615 4.734 4.120 -0.002 0.000 0.318 173 V C 0.079 176.121 176.094 -0.087 0.000 1.077 173 V CA -0.855 61.381 62.300 -0.107 0.000 1.000 173 V CB 1.923 33.670 31.823 -0.127 0.000 1.066 173 V HN 0.385 nan 8.190 nan 0.000 0.452 174 I N 1.379 121.878 120.570 -0.119 0.000 2.646 174 I HA 0.772 4.941 4.170 -0.002 0.000 0.299 174 I C -0.079 175.957 176.117 -0.134 0.000 1.036 174 I CA -0.616 60.639 61.300 -0.076 0.000 1.074 174 I CB 1.979 39.981 38.000 0.003 0.000 1.258 174 I HN 0.996 nan 8.210 nan 0.000 0.430 175 A N 6.096 128.886 122.820 -0.049 0.000 2.410 175 A HA 0.567 4.886 4.320 -0.002 0.000 0.289 175 A C -1.297 176.327 177.584 0.066 0.000 1.200 175 A CA -0.391 51.635 52.037 -0.018 0.000 0.751 175 A CB 0.637 19.745 19.000 0.181 0.000 1.161 175 A HN 0.441 nan 8.150 nan 0.000 0.459 176 F N 2.967 122.783 119.950 -0.223 0.000 2.436 176 F HA 0.718 5.244 4.527 -0.001 0.000 0.340 176 F C -0.094 175.678 175.800 -0.047 0.000 1.113 176 F CA -1.214 56.723 58.000 -0.106 0.000 1.022 176 F CB 1.764 40.695 39.000 -0.114 0.000 1.128 176 F HN 0.428 nan 8.300 nan 0.000 0.466 177 K N 8.843 128.995 120.400 -0.413 0.000 2.559 177 K HA 0.555 4.875 4.320 -0.002 0.000 0.249 177 K C -3.167 173.088 176.600 -0.575 0.000 0.958 177 K CA -1.977 54.018 56.287 -0.487 0.000 0.901 177 K CB 1.488 33.917 32.500 -0.118 0.000 1.124 177 K HN 0.277 nan 8.250 nan 0.000 0.437 178 P HA 0.331 nan 4.420 nan 0.000 0.279 178 P C -2.683 174.570 177.300 -0.079 0.000 1.282 178 P CA -1.715 61.187 63.100 -0.330 0.000 0.788 178 P CB -0.043 31.501 31.700 -0.260 0.000 1.139 179 P HA 0.109 nan 4.420 nan 0.000 0.277 179 P C 0.720 178.047 177.300 0.046 0.000 1.240 179 P CA 0.074 63.221 63.100 0.079 0.000 0.798 179 P CB 0.225 32.022 31.700 0.161 0.000 0.979 180 T N -0.041 114.537 114.554 0.039 0.000 2.684 180 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 180 T C 0.973 175.689 174.700 0.026 0.000 1.036 180 T CA 1.593 63.704 62.100 0.019 0.000 1.148 180 T CB -0.533 68.346 68.868 0.019 0.000 0.863 180 T HN 0.430 nan 8.240 nan 0.000 0.436 181 Q N 0.983 120.811 119.800 0.046 0.000 2.452 181 Q HA 0.427 4.766 4.340 -0.002 0.000 0.230 181 Q C 0.559 176.623 176.000 0.106 0.000 1.180 181 Q CA 0.319 56.153 55.803 0.052 0.000 0.914 181 Q CB -0.379 28.368 28.738 0.016 0.000 1.408 181 Q HN 0.473 nan 8.270 nan 0.000 0.520 182 G N 1.451 110.292 108.800 0.068 0.000 2.321 182 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.174 182 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.174 182 G C 0.851 175.779 174.900 0.046 0.000 1.008 182 G CA 0.125 45.273 45.100 0.082 0.000 0.739 182 G HN 0.453 nan 8.290 nan 0.000 0.502 183 S N -0.187 115.512 115.700 -0.000 0.000 2.436 183 S HA 0.176 4.645 4.470 -0.002 0.000 0.228 183 S C 2.327 176.883 174.600 -0.073 0.000 1.014 183 S CA 1.002 59.183 58.200 -0.032 0.000 0.950 183 S CB -0.097 63.076 63.200 -0.045 0.000 0.784 183 S HN 0.480 nan 8.310 nan 0.000 0.504 184 I N 0.956 121.429 120.570 -0.162 0.000 2.252 184 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 184 I C 2.267 178.240 176.117 -0.240 0.000 1.102 184 I CA 0.862 61.922 61.300 -0.400 0.000 1.385 184 I CB -0.224 37.451 38.000 -0.541 0.000 1.064 184 I HN 0.194 nan 8.210 nan 0.000 0.414 185 S N 0.580 116.231 115.700 -0.082 0.000 2.383 185 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 185 S C 2.114 176.786 174.600 0.120 0.000 1.026 185 S CA 1.207 59.417 58.200 0.016 0.000 0.981 185 S CB -0.543 62.682 63.200 0.041 0.000 0.818 185 S HN 0.629 nan 8.310 nan 0.000 0.472 186 G N 1.554 110.454 108.800 0.167 0.000 2.432 186 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.219 186 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.219 186 G C 1.230 176.370 174.900 0.400 0.000 1.135 186 G CA 0.486 45.810 45.100 0.372 0.000 0.767 186 G HN 0.456 nan 8.290 nan 0.000 0.550 187 L N -0.211 121.156 121.223 0.240 0.000 2.313 187 L HA 0.206 4.545 4.340 -0.002 0.000 0.214 187 L C 2.611 179.679 176.870 0.329 0.000 1.119 187 L CA 0.017 55.053 54.840 0.327 0.000 0.809 187 L CB -0.151 42.070 42.059 0.270 0.000 0.933 187 L HN 0.168 nan 8.230 nan 0.000 0.449 188 L N -0.581 120.765 121.223 0.206 0.000 2.217 188 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 188 L C 2.408 179.395 176.870 0.196 0.000 1.107 188 L CA 0.519 55.463 54.840 0.173 0.000 0.783 188 L CB -0.164 41.956 42.059 0.101 0.000 0.919 188 L HN 0.272 nan 8.230 nan 0.000 0.442 189 L N 0.033 121.401 121.223 0.242 0.000 2.109 189 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 189 L C 2.586 179.673 176.870 0.361 0.000 1.086 189 L CA 1.769 56.754 54.840 0.242 0.000 0.760 189 L CB -0.593 41.618 42.059 0.254 0.000 0.910 189 L HN 0.091 nan 8.230 nan 0.000 0.437 190 A N -0.712 122.403 122.820 0.492 0.000 1.978 190 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 190 A C 2.218 180.066 177.584 0.439 0.000 1.170 190 A CA 1.858 54.260 52.037 0.608 0.000 0.636 190 A CB -0.649 18.755 19.000 0.674 0.000 0.810 190 A HN 0.608 nan 8.150 nan 0.000 0.448 191 E N -0.483 119.990 120.200 0.455 0.000 2.110 191 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 191 E C 2.279 178.968 176.600 0.148 0.000 0.988 191 E CA 0.951 57.568 56.400 0.362 0.000 0.804 191 E CB -0.236 29.574 29.700 0.183 0.000 0.745 191 E HN 0.641 nan 8.360 nan 0.000 0.458 192 A N 0.236 123.089 122.820 0.056 0.000 1.902 192 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 192 A C 1.832 179.270 177.584 -0.243 0.000 1.181 192 A CA 1.088 53.053 52.037 -0.119 0.000 0.623 192 A CB -0.707 18.158 19.000 -0.225 0.000 0.818 192 A HN 0.225 nan 8.150 nan 0.000 0.443 193 F N 0.086 119.891 119.950 -0.242 0.000 2.234 193 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 193 F C 2.704 178.343 175.800 -0.267 0.000 1.087 193 F CA 0.895 58.677 58.000 -0.363 0.000 1.340 193 F CB -0.248 38.265 39.000 -0.812 0.000 1.031 193 F HN 0.267 nan 8.300 nan 0.000 0.500 194 A N -0.351 122.382 122.820 -0.145 0.000 1.873 194 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 194 A C 2.152 179.746 177.584 0.017 0.000 1.186 194 A CA 1.701 53.603 52.037 -0.225 0.000 0.616 194 A CB -0.767 18.093 19.000 -0.234 0.000 0.823 194 A HN 0.394 nan 8.150 nan 0.000 0.442 195 E N -0.189 120.033 120.200 0.038 0.000 2.106 195 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 195 E C 2.046 178.676 176.600 0.049 0.000 0.984 195 E CA 0.828 57.260 56.400 0.054 0.000 0.806 195 E CB -0.219 29.501 29.700 0.034 0.000 0.750 195 E HN 0.535 nan 8.360 nan 0.000 0.458 196 A N 0.359 123.186 122.820 0.012 0.000 2.070 196 A HA -0.013 4.306 4.320 -0.002 0.000 0.220 196 A C 1.732 179.424 177.584 0.179 0.000 1.159 196 A CA 1.304 53.382 52.037 0.068 0.000 0.656 196 A CB -0.797 18.204 19.000 0.002 0.000 0.800 196 A HN 0.491 nan 8.150 nan 0.000 0.453 197 G N -1.743 107.128 108.800 0.118 0.000 2.212 197 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.255 197 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.255 197 G C -0.201 174.712 174.900 0.021 0.000 1.062 197 G CA 0.148 45.336 45.100 0.146 0.000 0.815 197 G HN 0.377 nan 8.290 nan 0.000 0.497 198 L N 0.568 121.665 121.223 -0.211 0.000 2.439 198 L HA 0.450 4.789 4.340 -0.002 0.000 0.269 198 L C -1.276 175.434 176.870 -0.267 0.000 1.179 198 L CA -1.370 53.102 54.840 -0.612 0.000 0.828 198 L CB 0.034 41.770 42.059 -0.537 0.000 1.106 198 L HN 0.005 nan 8.230 nan 0.000 0.467 199 P HA 0.074 nan 4.420 nan 0.000 0.265 199 P C -0.855 176.381 177.300 -0.106 0.000 1.187 199 P CA -0.313 62.745 63.100 -0.070 0.000 0.766 199 P CB 0.383 32.102 31.700 0.033 0.000 0.820 200 A N 3.005 125.785 122.820 -0.067 0.000 2.567 200 A HA 0.369 4.688 4.320 -0.002 0.000 0.240 200 A C 1.625 179.107 177.584 -0.171 0.000 1.053 200 A CA 0.926 52.887 52.037 -0.128 0.000 0.755 200 A CB -1.348 17.586 19.000 -0.110 0.000 0.978 200 A HN 0.908 nan 8.150 nan 0.000 0.507 201 G N 1.058 109.715 108.800 -0.239 0.000 2.258 201 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.233 201 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.233 201 G C 0.996 175.746 174.900 -0.251 0.000 1.006 201 G CA 0.575 45.526 45.100 -0.248 0.000 0.620 201 G HN 1.253 nan 8.290 nan 0.000 0.511 202 V N -0.267 119.471 119.914 -0.294 0.000 2.358 202 V HA 0.268 4.387 4.120 -0.002 0.000 0.246 202 V C 1.097 176.999 176.094 -0.321 0.000 1.047 202 V CA 2.203 64.221 62.300 -0.471 0.000 1.035 202 V CB -0.254 31.029 31.823 -0.900 0.000 0.658 202 V HN 0.590 nan 8.190 nan 0.000 0.452 203 F N 1.167 120.910 119.950 -0.345 0.000 2.539 203 F HA 0.563 5.089 4.527 -0.001 0.000 0.318 203 F C -0.472 175.255 175.800 -0.123 0.000 1.135 203 F CA -0.815 57.022 58.000 -0.272 0.000 0.915 203 F CB 1.148 39.934 39.000 -0.357 0.000 1.176 203 F HN 0.027 nan 8.300 nan 0.000 0.440 204 N N 2.645 120.808 118.700 -0.895 0.000 2.525 204 N HA 0.468 5.207 4.740 -0.002 0.000 0.270 204 N C -1.488 173.590 175.510 -0.720 0.000 1.321 204 N CA -0.752 51.905 53.050 -0.655 0.000 0.797 204 N CB 2.319 40.565 38.487 -0.402 0.000 1.529 204 N HN 0.576 nan 8.380 nan 0.000 0.491 205 T N -2.001 112.314 114.554 -0.399 0.000 2.924 205 T HA 0.770 5.119 4.350 -0.002 0.000 0.291 205 T C -0.263 174.321 174.700 -0.194 0.000 1.045 205 T CA -0.651 61.293 62.100 -0.261 0.000 1.015 205 T CB 1.263 70.075 68.868 -0.093 0.000 1.103 205 T HN 0.363 nan 8.240 nan 0.000 0.496 206 I N 1.783 122.229 120.570 -0.206 0.000 2.582 206 I HA 0.580 4.749 4.170 -0.002 0.000 0.292 206 I C -0.322 175.707 176.117 -0.146 0.000 1.066 206 I CA -0.847 60.358 61.300 -0.157 0.000 1.053 206 I CB 2.656 40.569 38.000 -0.145 0.000 1.241 206 I HN 1.047 nan 8.210 nan 0.000 0.421 207 T N 1.249 115.751 114.554 -0.087 0.000 2.933 207 T HA 0.916 5.265 4.350 -0.002 0.000 0.305 207 T C -0.474 174.203 174.700 -0.037 0.000 1.092 207 T CA -0.817 61.245 62.100 -0.064 0.000 1.008 207 T CB 2.241 71.088 68.868 -0.034 0.000 1.102 207 T HN 1.165 nan 8.240 nan 0.000 0.469 208 G N 1.291 110.076 108.800 -0.025 0.000 2.350 208 G HA2 0.354 4.313 3.960 -0.002 0.000 0.305 208 G HA3 0.354 4.313 3.960 -0.002 0.000 0.305 208 G C -1.520 173.381 174.900 0.000 0.000 1.479 208 G CA -1.306 43.787 45.100 -0.012 0.000 0.949 208 G HN 0.823 nan 8.290 nan 0.000 0.651 209 R N 0.368 120.873 120.500 0.008 0.000 2.370 209 R HA 0.348 4.687 4.340 -0.002 0.000 0.309 209 R C 1.802 178.120 176.300 0.029 0.000 1.059 209 R CA 0.537 56.648 56.100 0.019 0.000 0.981 209 R CB 0.990 31.301 30.300 0.018 0.000 0.972 209 R HN 0.789 nan 8.270 nan 0.000 0.437 210 G N 1.384 110.210 108.800 0.043 0.000 2.475 210 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.220 210 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.220 210 G C 1.374 176.304 174.900 0.051 0.000 1.125 210 G CA 1.167 46.303 45.100 0.060 0.000 0.755 210 G HN 0.662 nan 8.290 nan 0.000 0.565 211 S N -0.560 115.163 115.700 0.040 0.000 2.555 211 S HA 0.092 4.561 4.470 -0.002 0.000 0.230 211 S C 1.696 176.310 174.600 0.025 0.000 0.978 211 S CA 1.463 59.681 58.200 0.029 0.000 0.934 211 S CB 0.026 63.239 63.200 0.022 0.000 0.766 211 S HN 0.610 nan 8.310 nan 0.000 0.533 212 E N 0.363 120.579 120.200 0.026 0.000 2.406 212 E HA 0.289 4.638 4.350 -0.002 0.000 0.204 212 E C 1.602 178.219 176.600 0.029 0.000 0.820 212 E CA 0.642 57.054 56.400 0.019 0.000 1.136 212 E CB 0.289 29.993 29.700 0.007 0.000 1.129 212 E HN 0.748 nan 8.360 nan 0.000 0.530 213 I N -2.887 117.708 120.570 0.041 0.000 4.082 213 I HA 0.434 4.603 4.170 -0.002 0.000 0.337 213 I C 1.787 177.982 176.117 0.129 0.000 1.352 213 I CA -0.026 61.319 61.300 0.076 0.000 1.097 213 I CB 0.532 38.556 38.000 0.040 0.000 1.048 213 I HN -0.019 nan 8.210 nan 0.000 0.393 214 G N 1.840 110.694 108.800 0.091 0.000 2.459 214 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 214 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 214 G C 1.062 176.015 174.900 0.089 0.000 1.183 214 G CA 1.521 46.673 45.100 0.088 0.000 0.776 214 G HN 0.351 nan 8.290 nan 0.000 0.552 215 D N -0.900 119.548 120.400 0.079 0.000 2.149 215 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 215 D C 1.914 178.271 176.300 0.096 0.000 0.990 215 D CA 0.687 54.724 54.000 0.061 0.000 0.839 215 D CB -0.310 40.522 40.800 0.053 0.000 0.948 215 D HN 0.387 nan 8.370 nan 0.000 0.460 216 Y N 1.685 122.012 120.300 0.045 0.000 2.114 216 Y HA -0.173 4.377 4.550 -0.001 0.000 0.284 216 Y C 2.191 178.182 175.900 0.152 0.000 1.143 216 Y CA 1.538 59.684 58.100 0.076 0.000 1.135 216 Y CB -0.400 38.094 38.460 0.058 0.000 0.980 216 Y HN 0.052 nan 8.280 nan 0.000 0.499 217 I N -2.476 118.211 120.570 0.195 0.000 2.454 217 I HA -0.148 4.021 4.170 -0.002 0.000 0.254 217 I C 1.656 177.883 176.117 0.182 0.000 1.156 217 I CA 1.366 62.795 61.300 0.216 0.000 1.433 217 I CB -0.809 37.313 38.000 0.204 0.000 1.082 217 I HN 0.091 nan 8.210 nan 0.000 0.432 218 V N 1.666 121.630 119.914 0.083 0.000 2.446 218 V HA -0.099 4.020 4.120 -0.002 0.000 0.244 218 V C 2.354 178.442 176.094 -0.011 0.000 1.039 218 V CA 1.640 63.958 62.300 0.030 0.000 1.045 218 V CB -0.571 31.247 31.823 -0.009 0.000 0.681 218 V HN 0.407 nan 8.190 nan 0.000 0.459 219 E N -1.105 119.073 120.200 -0.036 0.000 2.418 219 E HA -0.099 4.250 4.350 -0.002 0.000 0.197 219 E C 0.853 177.394 176.600 -0.097 0.000 1.026 219 E CA -0.084 56.273 56.400 -0.072 0.000 0.862 219 E CB -0.070 29.582 29.700 -0.081 0.000 0.799 219 E HN 0.534 nan 8.360 nan 0.000 0.518 220 H N 1.907 120.858 119.070 -0.199 0.000 3.107 220 H HA -0.042 4.513 4.556 -0.002 0.000 0.301 220 H C 0.979 176.217 175.328 -0.151 0.000 0.981 220 H CA 0.453 56.386 56.048 -0.192 0.000 1.443 220 H CB 0.749 30.480 29.762 -0.051 0.000 1.479 220 H HN 0.058 nan 8.280 nan 0.000 0.564 221 Q N 3.923 123.695 119.800 -0.047 0.000 2.439 221 Q HA -0.048 4.291 4.340 -0.002 0.000 0.211 221 Q C 1.859 177.892 176.000 0.054 0.000 0.978 221 Q CA 0.967 56.765 55.803 -0.008 0.000 0.897 221 Q CB -0.119 28.583 28.738 -0.060 0.000 0.956 221 Q HN 0.728 nan 8.270 nan 0.000 0.483 222 A N -0.286 122.670 122.820 0.227 0.000 2.119 222 A HA 0.048 4.367 4.320 -0.002 0.000 0.216 222 A C 0.916 178.360 177.584 -0.233 0.000 1.152 222 A CA 0.087 52.120 52.037 -0.007 0.000 0.708 222 A CB 0.260 19.227 19.000 -0.055 0.000 0.805 222 A HN 0.109 nan 8.150 nan 0.000 0.460 223 V N 1.489 121.233 119.914 -0.284 0.000 2.488 223 V HA 0.062 4.181 4.120 -0.002 0.000 0.277 223 V C 0.555 176.584 176.094 -0.109 0.000 1.046 223 V CA 0.162 62.285 62.300 -0.295 0.000 0.986 223 V CB 0.687 32.337 31.823 -0.289 0.000 0.989 223 V HN 0.579 nan 8.190 nan 0.000 0.475 224 N N 3.081 121.752 118.700 -0.048 0.000 2.356 224 N HA 0.241 4.980 4.740 -0.002 0.000 0.178 224 N C -0.443 175.155 175.510 0.147 0.000 1.075 224 N CA 0.225 53.297 53.050 0.037 0.000 0.889 224 N CB 0.505 39.020 38.487 0.046 0.000 0.999 224 N HN 0.585 nan 8.380 nan 0.000 0.464 225 F N 0.476 120.401 119.950 -0.041 0.000 2.650 225 F HA 0.477 5.003 4.527 -0.002 0.000 0.310 225 F C -2.049 173.755 175.800 0.006 0.000 1.112 225 F CA -1.151 56.846 58.000 -0.006 0.000 0.986 225 F CB 1.253 40.262 39.000 0.014 0.000 1.285 225 F HN -0.286 nan 8.300 nan 0.000 0.440 226 I N 4.550 125.116 120.570 -0.007 0.000 2.410 226 I HA 0.331 4.500 4.170 -0.002 0.000 0.286 226 I C -0.840 175.387 176.117 0.183 0.000 1.009 226 I CA -0.309 61.061 61.300 0.117 0.000 1.111 226 I CB 1.823 39.825 38.000 0.003 0.000 1.262 226 I HN 0.558 nan 8.210 nan 0.000 0.443 227 N N 6.356 125.290 118.700 0.390 0.000 2.469 227 N HA 0.525 5.264 4.740 -0.002 0.000 0.253 227 N C -1.489 174.239 175.510 0.364 0.000 0.970 227 N CA -0.477 52.818 53.050 0.408 0.000 0.940 227 N CB 1.040 39.774 38.487 0.412 0.000 1.128 227 N HN 0.473 nan 8.380 nan 0.000 0.503 228 F N 2.416 122.458 119.950 0.154 0.000 2.551 228 F HA 0.537 5.063 4.527 -0.002 0.000 0.316 228 F C -1.102 174.780 175.800 0.137 0.000 1.089 228 F CA -0.315 57.766 58.000 0.136 0.000 0.915 228 F CB 2.094 41.152 39.000 0.096 0.000 1.186 228 F HN 0.136 nan 8.300 nan 0.000 0.456 229 T N 4.092 118.208 114.554 -0.729 0.000 2.881 229 T HA 0.769 5.118 4.350 -0.002 0.000 0.291 229 T C -0.283 173.803 174.700 -1.024 0.000 0.990 229 T CA -0.239 61.514 62.100 -0.578 0.000 0.976 229 T CB 1.146 69.911 68.868 -0.171 0.000 0.970 229 T HN 1.156 nan 8.240 nan 0.000 0.438 230 G N 1.836 110.198 108.800 -0.731 0.000 2.399 230 G HA2 0.456 4.415 3.960 -0.002 0.000 0.256 230 G HA3 0.456 4.415 3.960 -0.002 0.000 0.256 230 G C -0.568 174.348 174.900 0.026 0.000 1.236 230 G CA -0.232 44.642 45.100 -0.376 0.000 0.914 230 G HN 0.940 nan 8.290 nan 0.000 0.482 231 S N -0.484 115.320 115.700 0.173 0.000 2.585 231 S HA 0.419 4.888 4.470 -0.002 0.000 0.273 231 S C 1.405 176.148 174.600 0.238 0.000 1.339 231 S CA 1.118 59.407 58.200 0.148 0.000 1.028 231 S CB 1.241 64.491 63.200 0.084 0.000 0.906 231 S HN 0.856 nan 8.310 nan 0.000 0.528 232 T N 2.916 117.578 114.554 0.180 0.000 2.746 232 T HA -0.023 4.326 4.350 -0.002 0.000 0.267 232 T C 2.102 176.857 174.700 0.091 0.000 1.039 232 T CA 1.685 63.882 62.100 0.162 0.000 1.142 232 T CB -1.162 67.806 68.868 0.167 0.000 0.866 232 T HN 0.882 nan 8.240 nan 0.000 0.444 233 G N 1.866 110.706 108.800 0.067 0.000 2.469 233 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 233 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 233 G C 1.393 176.290 174.900 -0.005 0.000 1.150 233 G CA 0.610 45.723 45.100 0.022 0.000 0.763 233 G HN 0.406 nan 8.290 nan 0.000 0.561 234 I N 1.626 122.205 120.570 0.015 0.000 2.500 234 I HA 0.018 4.187 4.170 -0.002 0.000 0.252 234 I C 2.968 178.906 176.117 -0.298 0.000 1.142 234 I CA 1.018 62.259 61.300 -0.098 0.000 1.451 234 I CB -1.491 36.508 38.000 -0.001 0.000 1.093 234 I HN 0.219 nan 8.210 nan 0.000 0.430 235 G N 0.877 109.582 108.800 -0.159 0.000 2.418 235 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 235 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 235 G C 1.495 176.316 174.900 -0.132 0.000 1.158 235 G CA 0.248 45.239 45.100 -0.182 0.000 0.771 235 G HN 0.353 nan 8.290 nan 0.000 0.545 236 E N 0.401 120.561 120.200 -0.067 0.000 2.085 236 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 236 E C 2.558 179.106 176.600 -0.087 0.000 0.994 236 E CA 0.577 56.941 56.400 -0.060 0.000 0.801 236 E CB -0.246 29.431 29.700 -0.040 0.000 0.743 236 E HN 0.347 nan 8.360 nan 0.000 0.453 237 R N 0.507 120.942 120.500 -0.108 0.000 2.088 237 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 237 R C 2.594 178.814 176.300 -0.133 0.000 1.136 237 R CA 1.361 57.395 56.100 -0.110 0.000 0.926 237 R CB -0.466 29.764 30.300 -0.116 0.000 0.837 237 R HN 0.181 nan 8.270 nan 0.000 0.429 238 I N -0.228 120.217 120.570 -0.209 0.000 2.208 238 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 238 I C 2.491 178.520 176.117 -0.147 0.000 1.097 238 I CA 1.508 62.682 61.300 -0.211 0.000 1.363 238 I CB -0.862 36.923 38.000 -0.357 0.000 1.051 238 I HN 0.411 nan 8.210 nan 0.000 0.413 239 G N 0.736 109.458 108.800 -0.131 0.000 2.469 239 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 239 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 239 G C 1.806 176.657 174.900 -0.082 0.000 1.136 239 G CA 0.784 45.827 45.100 -0.095 0.000 0.759 239 G HN 0.329 nan 8.290 nan 0.000 0.562 240 K N -0.627 119.726 120.400 -0.077 0.000 2.076 240 K HA 0.191 4.510 4.320 -0.002 0.000 0.204 240 K C 2.619 179.181 176.600 -0.064 0.000 1.051 240 K CA 0.562 56.811 56.287 -0.063 0.000 0.949 240 K CB -0.145 32.322 32.500 -0.055 0.000 0.726 240 K HN 0.270 nan 8.250 nan 0.000 0.443 241 M N 0.057 119.614 119.600 -0.072 0.000 2.549 241 M HA -0.075 4.405 4.480 -0.002 0.000 0.260 241 M C 1.959 178.217 176.300 -0.069 0.000 1.076 241 M CA 0.790 56.051 55.300 -0.066 0.000 1.090 241 M CB -0.010 32.549 32.600 -0.067 0.000 1.418 241 M HN 0.136 nan 8.290 nan 0.000 0.486 242 A N 0.338 123.110 122.820 -0.080 0.000 2.067 242 A HA 0.330 4.649 4.320 -0.002 0.000 0.217 242 A C 1.698 179.238 177.584 -0.074 0.000 1.156 242 A CA 1.157 53.142 52.037 -0.086 0.000 0.683 242 A CB -0.693 18.240 19.000 -0.111 0.000 0.808 242 A HN 0.563 nan 8.150 nan 0.000 0.455 243 G N 0.116 108.878 108.800 -0.064 0.000 2.565 243 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.295 243 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.295 243 G C 0.801 175.670 174.900 -0.053 0.000 1.165 243 G CA 0.774 45.842 45.100 -0.053 0.000 0.977 243 G HN 0.918 nan 8.290 nan 0.000 0.546 244 M N 0.383 119.955 119.600 -0.046 0.000 2.383 244 M HA 0.433 4.912 4.480 -0.002 0.000 0.247 244 M C 0.999 177.270 176.300 -0.049 0.000 1.117 244 M CA -0.031 55.244 55.300 -0.042 0.000 0.995 244 M CB 0.328 32.910 32.600 -0.029 0.000 1.480 244 M HN 0.253 nan 8.290 nan 0.000 0.485 245 R N 3.036 123.498 120.500 -0.063 0.000 2.594 245 R HA 0.293 4.632 4.340 -0.002 0.000 0.272 245 R C -2.214 174.004 176.300 -0.137 0.000 1.074 245 R CA -1.375 54.679 56.100 -0.076 0.000 1.105 245 R CB 0.036 30.290 30.300 -0.076 0.000 1.008 245 R HN 0.047 nan 8.270 nan 0.000 0.472 246 P HA 0.146 nan 4.420 nan 0.000 0.275 246 P C -0.636 176.190 177.300 -0.789 0.000 1.227 246 P CA 0.065 62.956 63.100 -0.348 0.000 0.781 246 P CB 0.610 32.211 31.700 -0.164 0.000 0.906 247 I N -1.780 118.361 120.570 -0.715 0.000 3.102 247 I HA 0.617 4.786 4.170 -0.002 0.000 0.310 247 I C -1.006 174.897 176.117 -0.357 0.000 1.246 247 I CA -1.520 59.385 61.300 -0.659 0.000 0.979 247 I CB 2.470 40.302 38.000 -0.280 0.000 1.267 247 I HN 0.092 nan 8.210 nan 0.000 0.451 248 M N 4.352 123.894 119.600 -0.096 0.000 2.165 248 M HA 0.537 5.016 4.480 -0.002 0.000 0.283 248 M C -1.724 174.682 176.300 0.175 0.000 0.978 248 M CA -0.333 55.040 55.300 0.121 0.000 0.948 248 M CB 2.348 35.135 32.600 0.311 0.000 1.599 248 M HN 0.496 nan 8.290 nan 0.000 0.450 249 L N 3.183 124.500 121.223 0.157 0.000 2.341 249 L HA 0.551 4.890 4.340 -0.002 0.000 0.278 249 L C -0.262 176.722 176.870 0.189 0.000 1.005 249 L CA -0.648 54.333 54.840 0.235 0.000 0.818 249 L CB 1.891 44.071 42.059 0.202 0.000 1.259 249 L HN 0.614 nan 8.230 nan 0.000 0.418 250 E N 5.011 125.333 120.200 0.204 0.000 2.149 250 E HA 0.486 4.835 4.350 -0.002 0.000 0.255 250 E C -0.794 175.891 176.600 0.143 0.000 0.888 250 E CA -0.308 56.189 56.400 0.162 0.000 0.742 250 E CB 1.844 31.669 29.700 0.208 0.000 1.164 250 E HN 0.467 nan 8.360 nan 0.000 0.422 251 L N 0.451 121.765 121.223 0.153 0.000 2.793 251 L HA 0.567 4.906 4.340 -0.002 0.000 0.242 251 L C 1.195 178.145 176.870 0.134 0.000 1.315 251 L CA -1.117 53.824 54.840 0.169 0.000 1.263 251 L CB 0.068 42.254 42.059 0.212 0.000 2.076 251 L HN 0.435 nan 8.230 nan 0.000 0.575 252 G N -1.326 107.573 108.800 0.164 0.000 2.699 252 G HA2 0.449 4.408 3.960 -0.002 0.000 0.246 252 G HA3 0.449 4.408 3.960 -0.002 0.000 0.246 252 G C -0.417 174.404 174.900 -0.131 0.000 1.219 252 G CA 0.328 45.432 45.100 0.007 0.000 0.866 252 G HN 0.772 nan 8.290 nan 0.000 0.572 253 G N -1.101 107.442 108.800 -0.429 0.000 2.696 253 G HA2 0.514 4.473 3.960 -0.002 0.000 0.295 253 G HA3 0.514 4.473 3.960 -0.002 0.000 0.295 253 G C -0.924 173.705 174.900 -0.451 0.000 1.398 253 G CA -0.663 44.243 45.100 -0.323 0.000 0.920 253 G HN 0.629 nan 8.290 nan 0.000 0.492 254 K N 1.275 121.549 120.400 -0.210 0.000 3.301 254 K HA 0.258 4.577 4.320 -0.002 0.000 0.170 254 K C -0.608 176.005 176.600 0.022 0.000 1.061 254 K CA -0.525 55.721 56.287 -0.069 0.000 0.807 254 K CB -0.090 32.471 32.500 0.101 0.000 0.889 254 K HN 0.402 nan 8.250 nan 0.000 0.564 255 D N 1.273 121.678 120.400 0.008 0.000 2.586 255 D HA -0.059 4.580 4.640 -0.002 0.000 0.234 255 D C -0.011 176.302 176.300 0.022 0.000 1.132 255 D CA 0.727 54.743 54.000 0.027 0.000 0.860 255 D CB 0.876 41.692 40.800 0.026 0.000 1.159 255 D HN 0.498 nan 8.370 nan 0.000 0.490 256 S N 0.336 116.057 115.700 0.034 0.000 2.549 256 S HA 0.731 5.200 4.470 -0.002 0.000 0.297 256 S C -0.463 174.170 174.600 0.056 0.000 1.115 256 S CA -1.048 57.169 58.200 0.029 0.000 1.059 256 S CB 2.111 65.325 63.200 0.023 0.000 1.046 256 S HN 0.444 nan 8.310 nan 0.000 0.506 257 A N 3.323 126.190 122.820 0.079 0.000 2.328 257 A HA 0.611 4.930 4.320 -0.002 0.000 0.318 257 A C -0.190 177.488 177.584 0.157 0.000 1.347 257 A CA -0.817 51.326 52.037 0.176 0.000 0.842 257 A CB -0.153 18.984 19.000 0.229 0.000 1.148 257 A HN 0.878 nan 8.150 nan 0.000 0.499 258 I N 3.033 123.687 120.570 0.140 0.000 2.352 258 I HA 0.204 4.373 4.170 -0.002 0.000 0.290 258 I C -0.530 175.695 176.117 0.180 0.000 1.036 258 I CA -0.304 61.060 61.300 0.107 0.000 1.336 258 I CB 1.349 39.379 38.000 0.049 0.000 1.407 258 I HN 0.253 nan 8.210 nan 0.000 0.497 259 V N 7.874 127.871 119.914 0.139 0.000 2.313 259 V HA 0.349 4.468 4.120 -0.002 0.000 0.278 259 V C 0.410 176.558 176.094 0.090 0.000 1.017 259 V CA -0.506 61.880 62.300 0.145 0.000 0.823 259 V CB 1.203 33.062 31.823 0.060 0.000 1.010 259 V HN 0.528 nan 8.190 nan 0.000 0.443 260 L N 3.010 124.292 121.223 0.098 0.000 2.479 260 L HA 0.402 4.741 4.340 -0.002 0.000 0.249 260 L C 1.522 178.430 176.870 0.063 0.000 1.178 260 L CA -0.391 54.490 54.840 0.068 0.000 0.811 260 L CB 0.711 42.809 42.059 0.064 0.000 1.187 260 L HN 0.595 nan 8.230 nan 0.000 0.480 261 E N 0.316 120.546 120.200 0.050 0.000 2.409 261 E HA -0.163 4.186 4.350 -0.002 0.000 0.198 261 E C 0.211 176.839 176.600 0.047 0.000 1.024 261 E CA 0.756 57.182 56.400 0.042 0.000 0.861 261 E CB 0.031 29.752 29.700 0.035 0.000 0.788 261 E HN 0.577 nan 8.360 nan 0.000 0.521 262 D N -0.088 120.348 120.400 0.060 0.000 2.463 262 D HA 0.117 4.756 4.640 -0.002 0.000 0.224 262 D C 0.151 176.501 176.300 0.083 0.000 1.174 262 D CA -0.265 53.774 54.000 0.065 0.000 0.829 262 D CB 0.010 40.851 40.800 0.069 0.000 0.993 262 D HN -0.036 nan 8.370 nan 0.000 0.497 263 A N 0.529 123.403 122.820 0.089 0.000 2.332 263 A HA 0.282 4.601 4.320 -0.002 0.000 0.258 263 A C 0.086 177.722 177.584 0.086 0.000 1.087 263 A CA -0.495 51.613 52.037 0.118 0.000 0.802 263 A CB 0.527 19.613 19.000 0.143 0.000 1.042 263 A HN 0.132 nan 8.150 nan 0.000 0.489 264 D N 2.156 122.617 120.400 0.102 0.000 2.422 264 D HA 0.204 4.843 4.640 -0.002 0.000 0.227 264 D C 1.006 177.323 176.300 0.028 0.000 1.190 264 D CA -0.127 53.914 54.000 0.068 0.000 0.905 264 D CB 0.031 40.883 40.800 0.087 0.000 1.034 264 D HN 0.429 nan 8.370 nan 0.000 0.507 265 L N 2.584 123.809 121.223 0.002 0.000 2.127 265 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 265 L C 2.163 179.000 176.870 -0.055 0.000 1.089 265 L CA 1.140 55.956 54.840 -0.039 0.000 0.757 265 L CB -0.322 41.722 42.059 -0.026 0.000 0.899 265 L HN 0.403 nan 8.230 nan 0.000 0.434 266 E N 1.074 121.259 120.200 -0.025 0.000 2.072 266 E HA -0.223 4.126 4.350 -0.002 0.000 0.190 266 E C 2.147 178.730 176.600 -0.027 0.000 0.982 266 E CA 1.109 57.495 56.400 -0.024 0.000 0.803 266 E CB -0.264 29.433 29.700 -0.005 0.000 0.755 266 E HN 0.451 nan 8.360 nan 0.000 0.453 267 L N -0.134 121.087 121.223 -0.003 0.000 2.141 267 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 267 L C 1.949 178.795 176.870 -0.040 0.000 1.094 267 L CA 1.864 56.719 54.840 0.025 0.000 0.763 267 L CB -0.502 41.610 42.059 0.087 0.000 0.908 267 L HN 0.144 nan 8.230 nan 0.000 0.437 268 T N 0.263 114.717 114.554 -0.167 0.000 2.777 268 T HA -0.068 4.281 4.350 -0.002 0.000 0.266 268 T C 1.979 176.407 174.700 -0.453 0.000 1.040 268 T CA 1.233 62.973 62.100 -0.601 0.000 1.141 268 T CB -0.351 68.146 68.868 -0.618 0.000 0.868 268 T HN 0.565 nan 8.240 nan 0.000 0.444 269 A N 1.865 124.548 122.820 -0.229 0.000 1.933 269 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 269 A C 2.257 179.793 177.584 -0.080 0.000 1.175 269 A CA 1.491 53.447 52.037 -0.136 0.000 0.628 269 A CB -0.396 18.557 19.000 -0.079 0.000 0.814 269 A HN 0.446 nan 8.150 nan 0.000 0.444 270 K N -0.437 119.929 120.400 -0.058 0.000 2.097 270 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 270 K C 1.780 178.385 176.600 0.008 0.000 1.050 270 K CA 1.139 57.419 56.287 -0.010 0.000 0.938 270 K CB -0.229 32.274 32.500 0.005 0.000 0.718 270 K HN 0.437 nan 8.250 nan 0.000 0.442 271 N N 1.181 119.880 118.700 -0.001 0.000 2.106 271 N HA -0.096 4.643 4.740 -0.002 0.000 0.188 271 N C 1.972 177.509 175.510 0.045 0.000 1.029 271 N CA 1.078 54.168 53.050 0.068 0.000 0.848 271 N CB -0.085 38.536 38.487 0.223 0.000 1.007 271 N HN 0.108 nan 8.380 nan 0.000 0.423 272 I N 1.336 121.881 120.570 -0.042 0.000 2.208 272 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 272 I C 2.152 178.289 176.117 0.032 0.000 1.097 272 I CA 0.721 62.005 61.300 -0.026 0.000 1.363 272 I CB -0.094 37.851 38.000 -0.093 0.000 1.051 272 I HN 0.106 nan 8.210 nan 0.000 0.413 273 I N 0.762 121.383 120.570 0.085 0.000 2.179 273 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 273 I C 2.804 179.047 176.117 0.211 0.000 1.088 273 I CA 1.756 63.194 61.300 0.231 0.000 1.357 273 I CB -1.423 36.667 38.000 0.150 0.000 1.051 273 I HN 0.200 nan 8.210 nan 0.000 0.409 274 A N 0.773 123.657 122.820 0.108 0.000 1.858 274 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 274 A C 2.474 180.093 177.584 0.058 0.000 1.190 274 A CA 2.042 54.129 52.037 0.083 0.000 0.617 274 A CB -1.378 17.654 19.000 0.053 0.000 0.827 274 A HN 0.431 nan 8.150 nan 0.000 0.443 275 G N -1.111 107.705 108.800 0.026 0.000 2.421 275 G HA2 0.130 4.089 3.960 -0.002 0.000 0.217 275 G HA3 0.130 4.089 3.960 -0.002 0.000 0.217 275 G C 1.638 176.495 174.900 -0.071 0.000 1.143 275 G CA 1.278 46.369 45.100 -0.013 0.000 0.784 275 G HN 0.772 nan 8.290 nan 0.000 0.541 276 A N 0.356 123.096 122.820 -0.133 0.000 1.898 276 A HA 0.311 4.631 4.320 -0.002 0.000 0.214 276 A C 1.782 179.046 177.584 -0.534 0.000 1.183 276 A CA 0.799 52.608 52.037 -0.381 0.000 0.622 276 A CB -0.285 18.371 19.000 -0.574 0.000 0.824 276 A HN 0.277 nan 8.150 nan 0.000 0.444 277 F N 0.534 120.478 119.950 -0.011 0.000 2.693 277 F HA 0.296 4.822 4.527 -0.002 0.000 0.303 277 F C 1.583 177.385 175.800 0.004 0.000 1.097 277 F CA -0.413 57.581 58.000 -0.010 0.000 1.330 277 F CB -0.261 38.734 39.000 -0.008 0.000 1.067 277 F HN 0.178 nan 8.300 nan 0.000 0.565 278 G N -0.732 108.130 108.800 0.103 0.000 2.340 278 G HA2 0.014 3.973 3.960 -0.002 0.000 0.245 278 G HA3 0.014 3.973 3.960 -0.002 0.000 0.245 278 G C -0.072 174.920 174.900 0.153 0.000 1.294 278 G CA -0.019 45.150 45.100 0.115 0.000 0.896 278 G HN 0.400 nan 8.290 nan 0.000 0.522 279 Y N 1.903 122.203 120.300 0.000 0.000 3.305 279 Y HA -0.325 4.224 4.550 -0.002 0.000 0.212 279 Y C 1.310 177.186 175.900 -0.040 0.000 1.248 279 Y CA 0.653 58.734 58.100 -0.032 0.000 1.359 279 Y CB -1.863 36.549 38.460 -0.079 0.000 1.407 279 Y HN 1.122 nan 8.280 nan 0.000 0.572 280 S N -1.601 114.145 115.700 0.076 0.000 3.521 280 S HA -0.130 4.339 4.470 -0.002 0.000 0.328 280 S C 1.544 176.082 174.600 -0.103 0.000 1.165 280 S CA 1.584 59.789 58.200 0.009 0.000 0.941 280 S CB -1.647 61.530 63.200 -0.038 0.000 0.951 280 S HN 2.381 nan 8.310 nan 0.000 0.539 281 G N 0.118 108.833 108.800 -0.141 0.000 2.162 281 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 281 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 281 G C -0.053 174.530 174.900 -0.529 0.000 0.976 281 G CA 0.521 45.467 45.100 -0.257 0.000 0.655 281 G HN 0.687 nan 8.290 nan 0.000 0.533 282 Q N 0.121 119.494 119.800 -0.711 0.000 2.938 282 Q HA 0.358 4.697 4.340 -0.002 0.000 0.343 282 Q C 0.643 176.027 176.000 -1.025 0.000 1.185 282 Q CA 0.132 55.105 55.803 -1.382 0.000 0.939 282 Q CB 0.224 28.286 28.738 -1.127 0.000 1.480 282 Q HN 0.491 nan 8.270 nan 0.000 0.442 283 R N -0.505 119.590 120.500 -0.674 0.000 2.628 283 R HA 0.204 4.543 4.340 -0.002 0.000 0.288 283 R C 0.819 177.154 176.300 0.059 0.000 0.980 283 R CA -0.439 55.608 56.100 -0.087 0.000 0.891 283 R CB 1.078 31.397 30.300 0.033 0.000 1.188 283 R HN 0.444 nan 8.270 nan 0.000 0.450 284 C N -0.802 118.641 119.300 0.238 0.000 2.466 284 C HA -0.012 4.447 4.460 -0.002 0.000 0.278 284 C C 1.392 176.461 174.990 0.132 0.000 1.288 284 C CA 0.427 59.589 59.018 0.240 0.000 1.722 284 C CB -0.921 26.954 27.740 0.225 0.000 2.017 284 C HN 0.784 nan 8.230 nan 0.000 0.488 285 T N 0.270 114.887 114.554 0.105 0.000 2.875 285 T HA 0.670 5.019 4.350 -0.002 0.000 0.307 285 T C -0.437 174.275 174.700 0.019 0.000 1.013 285 T CA 0.594 62.745 62.100 0.084 0.000 0.970 285 T CB 0.406 69.330 68.868 0.094 0.000 0.986 285 T HN 1.297 nan 8.240 nan 0.000 0.536 286 A N 2.952 125.775 122.820 0.005 0.000 2.577 286 A HA 0.596 4.915 4.320 -0.002 0.000 0.297 286 A C -0.423 177.138 177.584 -0.038 0.000 1.060 286 A CA -0.911 51.106 52.037 -0.034 0.000 0.697 286 A CB 1.335 20.295 19.000 -0.066 0.000 1.281 286 A HN 0.661 nan 8.150 nan 0.000 0.402 287 V N 3.178 123.065 119.914 -0.045 0.000 2.434 287 V HA 0.049 4.168 4.120 -0.002 0.000 0.281 287 V C 0.998 177.042 176.094 -0.084 0.000 1.005 287 V CA 0.986 63.265 62.300 -0.035 0.000 1.089 287 V CB 0.280 32.095 31.823 -0.014 0.000 0.978 287 V HN 0.882 nan 8.190 nan 0.000 0.474 288 K N 5.152 125.516 120.400 -0.061 0.000 2.374 288 K HA 0.263 4.582 4.320 -0.002 0.000 0.202 288 K C 0.342 176.901 176.600 -0.069 0.000 1.040 288 K CA -0.154 56.088 56.287 -0.075 0.000 1.085 288 K CB 0.486 32.958 32.500 -0.046 0.000 0.873 288 K HN 0.792 nan 8.250 nan 0.000 0.539 289 R N -1.089 119.375 120.500 -0.059 0.000 2.764 289 R HA 0.211 4.550 4.340 -0.002 0.000 0.250 289 R C -1.659 174.616 176.300 -0.041 0.000 1.122 289 R CA -0.695 55.364 56.100 -0.068 0.000 1.022 289 R CB 0.626 30.861 30.300 -0.108 0.000 1.266 289 R HN -0.224 nan 8.270 nan 0.000 0.454 290 V N 4.636 124.527 119.914 -0.037 0.000 2.370 290 V HA 0.391 4.510 4.120 -0.002 0.000 0.279 290 V C 0.069 176.152 176.094 -0.018 0.000 1.029 290 V CA -0.707 61.585 62.300 -0.014 0.000 0.870 290 V CB 1.402 33.214 31.823 -0.017 0.000 0.984 290 V HN 0.589 nan 8.190 nan 0.000 0.451 291 L N 6.110 127.333 121.223 0.000 0.000 2.335 291 L HA 0.573 4.912 4.340 -0.002 0.000 0.268 291 L C -0.347 176.533 176.870 0.017 0.000 1.037 291 L CA -0.341 54.498 54.840 -0.002 0.000 0.895 291 L CB 1.277 43.337 42.059 0.001 0.000 1.266 291 L HN 0.461 nan 8.230 nan 0.000 0.439 292 V N 4.194 124.115 119.914 0.010 0.000 2.630 292 V HA 0.469 4.588 4.120 -0.002 0.000 0.305 292 V C 0.448 176.551 176.094 0.016 0.000 1.046 292 V CA -0.690 61.619 62.300 0.016 0.000 0.934 292 V CB 2.062 33.887 31.823 0.004 0.000 1.003 292 V HN 0.558 nan 8.190 nan 0.000 0.451 293 M N 3.873 123.486 119.600 0.022 0.000 2.268 293 M HA 0.116 4.595 4.480 -0.002 0.000 0.349 293 M C 1.238 177.547 176.300 0.016 0.000 1.485 293 M CA 0.380 55.693 55.300 0.021 0.000 1.094 293 M CB 0.250 32.865 32.600 0.026 0.000 1.843 293 M HN 0.963 nan 8.290 nan 0.000 0.460 294 E N 3.080 123.288 120.200 0.014 0.000 2.136 294 E HA -0.243 4.106 4.350 -0.002 0.000 0.208 294 E C 1.683 178.290 176.600 0.011 0.000 1.035 294 E CA 2.737 59.145 56.400 0.012 0.000 0.838 294 E CB -0.015 29.693 29.700 0.013 0.000 0.748 294 E HN 0.768 nan 8.360 nan 0.000 0.459 295 S N -0.897 114.811 115.700 0.013 0.000 2.440 295 S HA -0.156 4.313 4.470 -0.002 0.000 0.238 295 S C 1.817 176.423 174.600 0.011 0.000 1.010 295 S CA 1.448 59.655 58.200 0.013 0.000 0.972 295 S CB -0.448 62.761 63.200 0.015 0.000 0.774 295 S HN 0.365 nan 8.310 nan 0.000 0.501 296 V N -2.581 117.340 119.914 0.011 0.000 3.528 296 V HA 0.672 4.791 4.120 -0.002 0.000 0.294 296 V C 2.334 178.429 176.094 0.001 0.000 1.404 296 V CA 0.082 62.386 62.300 0.007 0.000 1.065 296 V CB -0.783 31.047 31.823 0.011 0.000 0.904 296 V HN 0.433 nan 8.190 nan 0.000 0.435 297 A N 1.440 124.262 122.820 0.003 0.000 1.865 297 A HA -0.230 4.090 4.320 -0.002 0.000 0.217 297 A C 1.894 179.476 177.584 -0.002 0.000 1.191 297 A CA 2.492 54.529 52.037 -0.000 0.000 0.623 297 A CB -0.811 18.191 19.000 0.004 0.000 0.826 297 A HN 0.516 nan 8.150 nan 0.000 0.444 298 D N -0.795 119.605 120.400 0.000 0.000 2.104 298 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 298 D C 1.900 178.197 176.300 -0.006 0.000 0.994 298 D CA 1.619 55.618 54.000 -0.001 0.000 0.830 298 D CB -0.394 40.406 40.800 0.001 0.000 0.959 298 D HN 0.741 nan 8.370 nan 0.000 0.452 299 E N -0.241 119.956 120.200 -0.006 0.000 2.072 299 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 299 E C 2.121 178.711 176.600 -0.017 0.000 0.985 299 E CA 0.374 56.768 56.400 -0.010 0.000 0.801 299 E CB -0.057 29.639 29.700 -0.007 0.000 0.750 299 E HN 0.088 nan 8.360 nan 0.000 0.452 300 L N 0.252 121.463 121.223 -0.021 0.000 2.056 300 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 300 L C 2.201 179.054 176.870 -0.029 0.000 1.078 300 L CA 1.184 56.003 54.840 -0.035 0.000 0.749 300 L CB -0.251 41.780 42.059 -0.046 0.000 0.901 300 L HN 0.024 nan 8.230 nan 0.000 0.433 301 V N -0.205 119.698 119.914 -0.018 0.000 2.343 301 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 301 V C 2.624 178.710 176.094 -0.014 0.000 1.051 301 V CA 1.802 64.096 62.300 -0.010 0.000 1.036 301 V CB -0.658 31.164 31.823 -0.002 0.000 0.654 301 V HN 0.560 nan 8.190 nan 0.000 0.451 302 E N 0.800 120.991 120.200 -0.016 0.000 2.077 302 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 302 E C 2.117 178.703 176.600 -0.023 0.000 0.989 302 E CA 1.581 57.970 56.400 -0.019 0.000 0.800 302 E CB -0.247 29.443 29.700 -0.016 0.000 0.746 302 E HN 0.558 nan 8.360 nan 0.000 0.452 303 K N 0.030 120.416 120.400 -0.024 0.000 2.002 303 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 303 K C 2.319 178.902 176.600 -0.027 0.000 1.048 303 K CA 1.693 57.964 56.287 -0.027 0.000 0.930 303 K CB -0.326 32.156 32.500 -0.031 0.000 0.714 303 K HN 0.211 nan 8.250 nan 0.000 0.438 304 I N 0.883 121.440 120.570 -0.022 0.000 2.208 304 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 304 I C 2.748 178.855 176.117 -0.017 0.000 1.097 304 I CA 1.108 62.406 61.300 -0.005 0.000 1.363 304 I CB -0.295 37.715 38.000 0.016 0.000 1.051 304 I HN 0.196 nan 8.210 nan 0.000 0.413 305 R N 1.234 121.719 120.500 -0.026 0.000 2.083 305 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 305 R C 2.165 178.427 176.300 -0.062 0.000 1.137 305 R CA 1.922 57.995 56.100 -0.045 0.000 0.951 305 R CB -0.151 30.125 30.300 -0.040 0.000 0.851 305 R HN 0.437 nan 8.270 nan 0.000 0.434 306 E N 0.236 120.406 120.200 -0.050 0.000 2.051 306 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 306 E C 2.083 178.644 176.600 -0.066 0.000 0.991 306 E CA 1.408 57.776 56.400 -0.053 0.000 0.799 306 E CB -0.015 29.662 29.700 -0.039 0.000 0.748 306 E HN 0.360 nan 8.360 nan 0.000 0.449 307 K N 0.599 120.962 120.400 -0.062 0.000 2.097 307 K HA -0.107 4.213 4.320 -0.002 0.000 0.206 307 K C 2.220 178.742 176.600 -0.130 0.000 1.049 307 K CA 0.985 57.229 56.287 -0.071 0.000 0.933 307 K CB -0.116 32.358 32.500 -0.042 0.000 0.717 307 K HN -0.014 nan 8.250 nan 0.000 0.442 308 V N 2.045 121.852 119.914 -0.178 0.000 2.392 308 V HA -0.224 3.895 4.120 -0.002 0.000 0.249 308 V C 2.087 178.025 176.094 -0.260 0.000 1.059 308 V CA 1.580 63.676 62.300 -0.340 0.000 1.051 308 V CB -0.421 31.195 31.823 -0.345 0.000 0.658 308 V HN 0.297 nan 8.190 nan 0.000 0.455 309 L N -0.061 121.062 121.223 -0.166 0.000 2.456 309 L HA -0.035 4.304 4.340 -0.002 0.000 0.224 309 L C 2.362 179.169 176.870 -0.105 0.000 1.148 309 L CA 1.025 55.790 54.840 -0.126 0.000 0.825 309 L CB -0.593 41.411 42.059 -0.092 0.000 0.937 309 L HN 0.351 nan 8.230 nan 0.000 0.450 310 A N -0.321 122.436 122.820 -0.105 0.000 2.195 310 A HA 0.213 4.532 4.320 -0.002 0.000 0.210 310 A C 1.095 178.631 177.584 -0.080 0.000 1.165 310 A CA -0.191 51.800 52.037 -0.077 0.000 0.806 310 A CB -0.111 18.854 19.000 -0.060 0.000 0.847 310 A HN 0.215 nan 8.150 nan 0.000 0.482 311 L N 1.683 122.835 121.223 -0.119 0.000 2.483 311 L HA 0.169 4.508 4.340 -0.002 0.000 0.276 311 L C 0.942 177.766 176.870 -0.076 0.000 1.213 311 L CA -0.135 54.640 54.840 -0.109 0.000 0.843 311 L CB 0.440 42.384 42.059 -0.191 0.000 1.107 311 L HN 0.366 nan 8.230 nan 0.000 0.487 312 T N 0.424 114.953 114.554 -0.042 0.000 2.922 312 T HA 0.707 5.056 4.350 -0.002 0.000 0.285 312 T C -0.330 174.360 174.700 -0.017 0.000 1.005 312 T CA -0.660 61.425 62.100 -0.025 0.000 1.061 312 T CB 1.420 70.284 68.868 -0.007 0.000 1.007 312 T HN 0.336 nan 8.240 nan 0.000 0.502 313 I N 1.287 121.850 120.570 -0.012 0.000 2.533 313 I HA 0.713 4.882 4.170 -0.002 0.000 0.290 313 I C 0.653 176.775 176.117 0.009 0.000 1.056 313 I CA -0.419 60.880 61.300 -0.001 0.000 1.057 313 I CB 1.900 39.892 38.000 -0.013 0.000 1.240 313 I HN 1.126 nan 8.210 nan 0.000 0.423 314 G N 4.474 113.288 108.800 0.022 0.000 2.455 314 G HA2 0.105 4.064 3.960 -0.002 0.000 0.223 314 G HA3 0.105 4.064 3.960 -0.002 0.000 0.223 314 G C -1.715 173.207 174.900 0.037 0.000 1.226 314 G CA -0.892 44.222 45.100 0.025 0.000 0.948 314 G HN 0.549 nan 8.290 nan 0.000 0.478 315 N N 1.950 120.672 118.700 0.036 0.000 2.515 315 N HA 0.438 5.177 4.740 -0.002 0.000 0.279 315 N C -1.488 174.055 175.510 0.056 0.000 1.164 315 N CA -1.377 51.700 53.050 0.045 0.000 0.982 315 N CB 2.225 40.732 38.487 0.034 0.000 1.170 315 N HN 0.221 nan 8.380 nan 0.000 0.474 316 P HA -0.262 nan 4.420 nan 0.000 0.216 316 P C 0.915 178.268 177.300 0.087 0.000 1.153 316 P CA 1.503 64.653 63.100 0.084 0.000 0.858 316 P CB 0.108 31.864 31.700 0.094 0.000 0.789 317 E N 0.186 120.422 120.200 0.061 0.000 2.333 317 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 317 E C 0.565 177.182 176.600 0.028 0.000 1.007 317 E CA 1.093 57.513 56.400 0.032 0.000 0.845 317 E CB -0.847 28.846 29.700 -0.012 0.000 0.766 317 E HN 0.266 nan 8.360 nan 0.000 0.507 318 D N 1.371 121.794 120.400 0.037 0.000 2.340 318 D HA 0.015 4.654 4.640 -0.002 0.000 0.217 318 D C -0.268 176.059 176.300 0.044 0.000 1.081 318 D CA 0.084 54.102 54.000 0.030 0.000 0.842 318 D CB 0.052 40.865 40.800 0.021 0.000 0.934 318 D HN 0.078 nan 8.370 nan 0.000 0.511 319 D N 0.448 120.887 120.400 0.065 0.000 2.772 319 D HA -0.169 4.470 4.640 -0.002 0.000 0.233 319 D C 0.232 176.560 176.300 0.047 0.000 1.143 319 D CA 0.712 54.751 54.000 0.065 0.000 0.700 319 D CB -1.284 39.556 40.800 0.067 0.000 1.076 319 D HN 0.297 nan 8.370 nan 0.000 0.430 320 A N 0.214 123.062 122.820 0.047 0.000 2.425 320 A HA 0.115 4.434 4.320 -0.002 0.000 0.242 320 A C 1.392 179.005 177.584 0.049 0.000 1.077 320 A CA 0.128 52.189 52.037 0.039 0.000 0.781 320 A CB 0.576 19.599 19.000 0.037 0.000 1.020 320 A HN 0.011 nan 8.150 nan 0.000 0.494 321 D N 0.119 120.541 120.400 0.038 0.000 2.084 321 D HA -0.053 4.586 4.640 -0.002 0.000 0.196 321 D C 0.504 176.852 176.300 0.079 0.000 0.985 321 D CA 1.404 55.435 54.000 0.052 0.000 0.826 321 D CB -0.037 40.778 40.800 0.025 0.000 0.978 321 D HN 0.397 nan 8.370 nan 0.000 0.456 322 I N 2.096 122.701 120.570 0.057 0.000 2.307 322 I HA 0.147 4.316 4.170 -0.002 0.000 0.289 322 I C 0.586 176.744 176.117 0.068 0.000 1.021 322 I CA -0.128 61.214 61.300 0.070 0.000 1.224 322 I CB 0.804 38.828 38.000 0.040 0.000 1.376 322 I HN -0.132 nan 8.210 nan 0.000 0.470 323 T N 4.355 118.966 114.554 0.094 0.000 2.938 323 T HA 0.645 4.994 4.350 -0.002 0.000 0.285 323 T C -2.804 171.943 174.700 0.078 0.000 1.028 323 T CA -2.355 59.801 62.100 0.093 0.000 1.005 323 T CB 1.604 70.554 68.868 0.136 0.000 1.157 323 T HN 0.167 nan 8.240 nan 0.000 0.550 324 P HA 0.224 nan 4.420 nan 0.000 0.268 324 P C -0.130 177.200 177.300 0.051 0.000 1.204 324 P CA -0.387 62.745 63.100 0.054 0.000 0.768 324 P CB 0.233 31.963 31.700 0.050 0.000 0.842 325 L N 3.265 124.506 121.223 0.030 0.000 2.482 325 L HA 0.001 4.340 4.340 -0.002 0.000 0.273 325 L C 2.118 178.984 176.870 -0.007 0.000 1.228 325 L CA -0.205 54.641 54.840 0.011 0.000 0.827 325 L CB -0.037 42.038 42.059 0.025 0.000 1.099 325 L HN 0.375 nan 8.230 nan 0.000 0.494 326 I N 0.686 121.218 120.570 -0.064 0.000 2.300 326 I HA -0.246 3.923 4.170 -0.002 0.000 0.252 326 I C 0.520 176.547 176.117 -0.150 0.000 1.119 326 I CA 1.724 62.914 61.300 -0.184 0.000 1.384 326 I CB -0.227 37.335 38.000 -0.730 0.000 1.062 326 I HN 0.916 nan 8.210 nan 0.000 0.426 327 D N -4.584 115.749 120.400 -0.111 0.000 2.710 327 D HA 0.123 4.762 4.640 -0.002 0.000 0.276 327 D C 0.540 176.824 176.300 -0.027 0.000 1.267 327 D CA -0.030 53.930 54.000 -0.066 0.000 0.772 327 D CB 0.269 41.014 40.800 -0.092 0.000 1.299 327 D HN -0.211 nan 8.370 nan 0.000 0.421 328 T N 0.004 114.550 114.554 -0.014 0.000 2.720 328 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 328 T C 1.450 176.162 174.700 0.021 0.000 1.037 328 T CA 1.814 63.917 62.100 0.005 0.000 1.144 328 T CB -0.266 68.602 68.868 -0.000 0.000 0.864 328 T HN 0.416 nan 8.240 nan 0.000 0.444 329 K N 0.875 121.282 120.400 0.011 0.000 2.097 329 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 329 K C 2.761 179.402 176.600 0.068 0.000 1.049 329 K CA 1.355 57.660 56.287 0.030 0.000 0.933 329 K CB -0.108 32.393 32.500 0.002 0.000 0.717 329 K HN 0.197 nan 8.250 nan 0.000 0.442 330 S N 0.835 116.564 115.700 0.048 0.000 2.355 330 S HA -0.132 4.337 4.470 -0.002 0.000 0.222 330 S C 2.169 176.863 174.600 0.156 0.000 1.031 330 S CA 1.181 59.443 58.200 0.103 0.000 0.993 330 S CB -0.253 62.978 63.200 0.052 0.000 0.859 330 S HN 0.433 nan 8.310 nan 0.000 0.453 331 A N 2.129 125.006 122.820 0.094 0.000 1.933 331 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 331 A C 1.772 179.411 177.584 0.092 0.000 1.175 331 A CA 1.777 53.866 52.037 0.086 0.000 0.628 331 A CB -0.700 18.332 19.000 0.053 0.000 0.814 331 A HN 0.354 nan 8.150 nan 0.000 0.444 332 D N -1.700 118.757 120.400 0.094 0.000 2.117 332 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 332 D C 1.674 178.042 176.300 0.113 0.000 0.987 332 D CA 1.537 55.588 54.000 0.086 0.000 0.829 332 D CB -0.518 40.329 40.800 0.078 0.000 0.961 332 D HN 0.663 nan 8.370 nan 0.000 0.460 333 Y N 1.294 121.617 120.300 0.037 0.000 2.181 333 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 333 Y C 2.136 178.069 175.900 0.056 0.000 1.146 333 Y CA 1.225 59.352 58.100 0.045 0.000 1.164 333 Y CB -0.110 38.380 38.460 0.049 0.000 0.982 333 Y HN -0.199 nan 8.280 nan 0.000 0.515 334 V N 0.656 120.588 119.914 0.030 0.000 2.358 334 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 334 V C 2.263 178.322 176.094 -0.058 0.000 1.047 334 V CA 2.189 64.465 62.300 -0.040 0.000 1.035 334 V CB -0.603 31.274 31.823 0.090 0.000 0.658 334 V HN 0.425 nan 8.190 nan 0.000 0.452 335 E N 0.274 120.471 120.200 -0.005 0.000 2.085 335 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 335 E C 2.306 178.890 176.600 -0.028 0.000 0.994 335 E CA 1.400 57.804 56.400 0.007 0.000 0.801 335 E CB -0.427 29.288 29.700 0.025 0.000 0.743 335 E HN 0.648 nan 8.360 nan 0.000 0.453 336 G N 0.910 109.668 108.800 -0.070 0.000 2.432 336 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 336 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 336 G C 1.572 176.392 174.900 -0.132 0.000 1.135 336 G CA 0.383 45.430 45.100 -0.088 0.000 0.767 336 G HN 0.121 nan 8.290 nan 0.000 0.550 337 L N -0.188 120.909 121.223 -0.211 0.000 2.056 337 L HA 0.051 4.390 4.340 -0.002 0.000 0.207 337 L C 2.814 179.596 176.870 -0.146 0.000 1.078 337 L CA 0.561 55.278 54.840 -0.205 0.000 0.749 337 L CB -0.314 41.597 42.059 -0.247 0.000 0.901 337 L HN 0.167 nan 8.230 nan 0.000 0.433 338 I N 0.094 120.632 120.570 -0.053 0.000 2.208 338 I HA -0.322 3.847 4.170 -0.002 0.000 0.245 338 I C 2.258 178.388 176.117 0.020 0.000 1.097 338 I CA 1.190 62.533 61.300 0.071 0.000 1.363 338 I CB -0.362 37.749 38.000 0.185 0.000 1.051 338 I HN 0.347 nan 8.210 nan 0.000 0.413 339 N N 0.597 119.297 118.700 0.000 0.000 2.106 339 N HA -0.228 4.511 4.740 -0.002 0.000 0.188 339 N C 1.550 177.035 175.510 -0.042 0.000 1.029 339 N CA 1.796 54.847 53.050 0.001 0.000 0.848 339 N CB -0.590 37.897 38.487 -0.001 0.000 1.007 339 N HN 0.418 nan 8.380 nan 0.000 0.423 340 D N 0.357 120.711 120.400 -0.077 0.000 2.123 340 D HA -0.101 4.538 4.640 -0.002 0.000 0.196 340 D C 1.766 177.985 176.300 -0.135 0.000 0.992 340 D CA 1.593 55.542 54.000 -0.085 0.000 0.833 340 D CB -0.058 40.691 40.800 -0.085 0.000 0.954 340 D HN 0.249 nan 8.370 nan 0.000 0.455 341 A N 0.254 122.921 122.820 -0.256 0.000 1.845 341 A HA -0.251 4.068 4.320 -0.002 0.000 0.215 341 A C 2.183 179.598 177.584 -0.282 0.000 1.195 341 A CA 1.770 53.550 52.037 -0.430 0.000 0.616 341 A CB -1.190 17.205 19.000 -1.009 0.000 0.832 341 A HN 0.428 nan 8.150 nan 0.000 0.443 342 N N -0.389 118.216 118.700 -0.157 0.000 2.007 342 N HA -0.211 4.528 4.740 -0.002 0.000 0.197 342 N C 1.083 176.614 175.510 0.036 0.000 1.050 342 N CA 1.701 54.805 53.050 0.090 0.000 0.856 342 N CB -0.259 38.344 38.487 0.193 0.000 1.050 342 N HN 0.379 nan 8.380 nan 0.000 0.423 343 D N 0.471 120.878 120.400 0.010 0.000 2.271 343 D HA -0.124 4.515 4.640 -0.002 0.000 0.207 343 D C 1.199 177.498 176.300 -0.003 0.000 0.983 343 D CA 1.092 55.097 54.000 0.008 0.000 0.878 343 D CB -0.110 40.691 40.800 0.001 0.000 0.920 343 D HN 0.337 nan 8.370 nan 0.000 0.479 344 K N -0.930 119.455 120.400 -0.024 0.000 2.444 344 K HA 0.179 4.498 4.320 -0.002 0.000 0.193 344 K C 1.074 177.667 176.600 -0.011 0.000 1.024 344 K CA 0.446 56.719 56.287 -0.023 0.000 1.077 344 K CB 0.767 33.241 32.500 -0.043 0.000 0.833 344 K HN 0.176 nan 8.250 nan 0.000 0.517 345 G N 0.408 109.210 108.800 0.004 0.000 2.184 345 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.206 345 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.206 345 G C 0.212 175.139 174.900 0.045 0.000 0.995 345 G CA -0.143 44.971 45.100 0.025 0.000 0.651 345 G HN 0.404 nan 8.290 nan 0.000 0.511 346 A N 0.236 123.075 122.820 0.032 0.000 2.448 346 A HA 0.577 4.896 4.320 -0.002 0.000 0.239 346 A C 0.729 178.466 177.584 0.254 0.000 1.080 346 A CA 1.429 53.528 52.037 0.102 0.000 0.779 346 A CB 0.212 19.176 19.000 -0.059 0.000 1.026 346 A HN 0.858 nan 8.150 nan 0.000 0.499 347 T N 2.066 116.777 114.554 0.262 0.000 2.781 347 T HA 0.500 4.849 4.350 -0.002 0.000 0.305 347 T C 0.248 175.010 174.700 0.102 0.000 1.001 347 T CA 0.386 62.585 62.100 0.166 0.000 0.950 347 T CB 0.661 69.577 68.868 0.082 0.000 0.955 347 T HN 0.967 nan 8.240 nan 0.000 0.471 348 A N 4.003 126.794 122.820 -0.048 0.000 2.396 348 A HA 0.400 4.719 4.320 -0.002 0.000 0.279 348 A C 1.032 178.468 177.584 -0.246 0.000 1.165 348 A CA -0.354 51.399 52.037 -0.474 0.000 0.824 348 A CB -0.223 18.486 19.000 -0.485 0.000 1.100 348 A HN 0.986 nan 8.150 nan 0.000 0.516 349 L N 2.237 123.322 121.223 -0.231 0.000 2.607 349 L HA 0.128 4.467 4.340 -0.002 0.000 0.228 349 L C 0.266 177.053 176.870 -0.139 0.000 1.123 349 L CA 0.434 55.195 54.840 -0.131 0.000 0.890 349 L CB 0.038 42.047 42.059 -0.083 0.000 1.103 349 L HN 0.667 nan 8.230 nan 0.000 0.468 350 T N -0.728 113.709 114.554 -0.195 0.000 2.909 350 T HA 0.140 4.489 4.350 -0.002 0.000 0.299 350 T C -0.564 174.038 174.700 -0.164 0.000 1.073 350 T CA -0.616 61.387 62.100 -0.161 0.000 0.999 350 T CB 2.634 71.406 68.868 -0.159 0.000 1.098 350 T HN 0.079 nan 8.240 nan 0.000 0.477 351 E N 2.572 122.704 120.200 -0.113 0.000 2.415 351 E HA 0.107 4.456 4.350 -0.002 0.000 0.263 351 E C -0.723 175.828 176.600 -0.081 0.000 0.995 351 E CA -0.132 56.216 56.400 -0.087 0.000 0.915 351 E CB 0.379 30.042 29.700 -0.061 0.000 0.951 351 E HN 0.485 nan 8.360 nan 0.000 0.449 352 I N 5.204 125.736 120.570 -0.064 0.000 2.322 352 I HA 0.184 4.353 4.170 -0.002 0.000 0.292 352 I C 0.341 176.450 176.117 -0.012 0.000 1.060 352 I CA 0.045 61.327 61.300 -0.031 0.000 1.309 352 I CB 0.415 38.416 38.000 0.000 0.000 1.415 352 I HN 0.458 nan 8.210 nan 0.000 0.492 353 K N 7.484 127.880 120.400 -0.007 0.000 2.525 353 K HA 0.566 4.885 4.320 -0.002 0.000 0.254 353 K C -1.369 175.236 176.600 0.008 0.000 0.934 353 K CA -0.865 55.421 56.287 -0.002 0.000 0.802 353 K CB 2.450 34.944 32.500 -0.011 0.000 1.295 353 K HN 0.600 nan 8.250 nan 0.000 0.433 354 R N 2.800 123.306 120.500 0.011 0.000 2.574 354 R HA 0.296 4.635 4.340 -0.002 0.000 0.288 354 R C -1.633 174.675 176.300 0.013 0.000 1.004 354 R CA -0.511 55.599 56.100 0.017 0.000 0.895 354 R CB 1.974 32.288 30.300 0.023 0.000 1.191 354 R HN 0.725 nan 8.270 nan 0.000 0.444 355 E N 3.043 123.251 120.200 0.013 0.000 2.244 355 E HA 0.394 4.743 4.350 -0.002 0.000 0.260 355 E C 0.042 176.649 176.600 0.013 0.000 0.884 355 E CA 0.184 56.590 56.400 0.010 0.000 0.777 355 E CB 1.587 31.292 29.700 0.008 0.000 1.197 355 E HN 0.907 nan 8.360 nan 0.000 0.416 356 G N 4.544 113.351 108.800 0.011 0.000 2.596 356 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.304 356 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.304 356 G C 0.468 175.377 174.900 0.015 0.000 1.189 356 G CA 0.464 45.570 45.100 0.010 0.000 0.986 356 G HN 0.603 nan 8.290 nan 0.000 0.548 357 N N 0.331 119.042 118.700 0.018 0.000 2.234 357 N HA 0.314 5.053 4.740 -0.002 0.000 0.227 357 N C -0.036 175.491 175.510 0.029 0.000 1.151 357 N CA -0.006 53.057 53.050 0.023 0.000 0.865 357 N CB 0.637 39.135 38.487 0.018 0.000 1.066 357 N HN 0.513 nan 8.380 nan 0.000 0.515 358 L N 1.504 122.744 121.223 0.027 0.000 2.260 358 L HA 0.503 4.842 4.340 -0.002 0.000 0.289 358 L C -0.637 176.251 176.870 0.029 0.000 1.057 358 L CA -0.175 54.683 54.840 0.030 0.000 0.811 358 L CB 0.355 42.430 42.059 0.027 0.000 1.184 358 L HN -0.036 nan 8.230 nan 0.000 0.429 359 I N 5.200 125.792 120.570 0.036 0.000 2.362 359 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 359 I C -0.044 176.094 176.117 0.036 0.000 0.994 359 I CA -0.624 60.699 61.300 0.038 0.000 1.158 359 I CB 1.220 39.252 38.000 0.053 0.000 1.315 359 I HN 0.601 nan 8.210 nan 0.000 0.451 360 C N 7.710 127.021 119.300 0.017 0.000 2.703 360 C HA 0.138 4.597 4.460 -0.002 0.000 0.411 360 C C -1.744 173.250 174.990 0.007 0.000 1.290 360 C CA -0.620 58.396 59.018 -0.003 0.000 2.054 360 C CB -0.641 27.084 27.740 -0.025 0.000 2.732 360 C HN 0.494 nan 8.230 nan 0.000 0.650 361 P HA 0.324 nan 4.420 nan 0.000 0.271 361 P C -0.809 176.475 177.300 -0.027 0.000 1.216 361 P CA 0.317 63.411 63.100 -0.010 0.000 0.771 361 P CB 0.609 32.109 31.700 -0.333 0.000 0.864 362 I N 3.722 124.351 120.570 0.098 0.000 2.533 362 I HA 0.396 4.565 4.170 -0.002 0.000 0.290 362 I C -1.436 174.706 176.117 0.041 0.000 1.056 362 I CA -1.386 59.898 61.300 -0.026 0.000 1.057 362 I CB 1.853 39.785 38.000 -0.114 0.000 1.240 362 I HN 0.104 nan 8.210 nan 0.000 0.423 363 L N 8.007 129.186 121.223 -0.073 0.000 2.282 363 L HA 0.591 4.930 4.340 -0.002 0.000 0.288 363 L C -1.839 174.943 176.870 -0.147 0.000 1.033 363 L CA 0.203 55.047 54.840 0.008 0.000 0.807 363 L CB 1.064 43.137 42.059 0.023 0.000 1.209 363 L HN 0.519 nan 8.230 nan 0.000 0.423 364 F N 3.793 123.763 119.950 0.034 0.000 2.449 364 F HA 0.376 4.902 4.527 -0.002 0.000 0.342 364 F C 0.079 175.878 175.800 -0.003 0.000 1.127 364 F CA -0.536 57.469 58.000 0.009 0.000 0.975 364 F CB 1.532 40.530 39.000 -0.003 0.000 1.146 364 F HN 0.538 nan 8.300 nan 0.000 0.444 365 D N 2.957 123.473 120.400 0.194 0.000 2.385 365 D HA 0.332 4.971 4.640 -0.002 0.000 0.254 365 D C -0.332 176.033 176.300 0.109 0.000 1.053 365 D CA -0.272 53.793 54.000 0.109 0.000 0.992 365 D CB 0.936 41.771 40.800 0.058 0.000 1.145 365 D HN 0.393 nan 8.370 nan 0.000 0.523 366 K N -0.250 120.184 120.400 0.057 0.000 3.071 366 K HA -0.098 4.221 4.320 -0.002 0.000 0.265 366 K C -0.526 176.085 176.600 0.019 0.000 1.060 366 K CA 0.176 56.486 56.287 0.037 0.000 0.767 366 K CB -2.641 29.886 32.500 0.045 0.000 1.241 366 K HN 0.206 nan 8.250 nan 0.000 0.486 367 V N 1.430 121.344 119.914 -0.000 0.000 2.775 367 V HA 0.263 4.382 4.120 -0.002 0.000 0.299 367 V C 1.272 177.328 176.094 -0.063 0.000 1.062 367 V CA 0.360 62.626 62.300 -0.058 0.000 1.063 367 V CB 1.649 33.417 31.823 -0.092 0.000 0.994 367 V HN 0.547 nan 8.190 nan 0.000 0.483 368 T N -0.778 113.735 114.554 -0.069 0.000 2.930 368 T HA 0.300 4.649 4.350 -0.002 0.000 0.290 368 T C 0.862 175.538 174.700 -0.039 0.000 1.052 368 T CA 0.128 62.206 62.100 -0.037 0.000 1.017 368 T CB 1.546 70.414 68.868 0.000 0.000 1.137 368 T HN 0.766 nan 8.240 nan 0.000 0.511 369 T N -2.339 112.239 114.554 0.040 0.000 3.163 369 T HA 0.012 4.361 4.350 -0.002 0.000 0.260 369 T C 0.916 175.831 174.700 0.358 0.000 1.156 369 T CA 0.987 63.219 62.100 0.220 0.000 1.072 369 T CB -0.545 68.562 68.868 0.399 0.000 0.937 369 T HN 0.686 nan 8.240 nan 0.000 0.528 370 D N 0.148 120.647 120.400 0.165 0.000 2.346 370 D HA 0.188 4.827 4.640 -0.002 0.000 0.206 370 D C 0.468 176.833 176.300 0.109 0.000 1.001 370 D CA 0.129 54.211 54.000 0.136 0.000 0.871 370 D CB -0.070 40.772 40.800 0.070 0.000 0.943 370 D HN 0.429 nan 8.370 nan 0.000 0.518 371 M N -0.062 119.576 119.600 0.063 0.000 2.314 371 M HA 0.357 4.836 4.480 -0.002 0.000 0.342 371 M C 1.371 177.704 176.300 0.054 0.000 1.171 371 M CA -0.468 54.833 55.300 0.002 0.000 1.098 371 M CB 1.739 34.277 32.600 -0.103 0.000 1.559 371 M HN -0.258 nan 8.290 nan 0.000 0.459 372 R N 0.646 121.170 120.500 0.039 0.000 2.081 372 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 372 R C 1.816 178.142 176.300 0.043 0.000 1.131 372 R CA 1.158 57.313 56.100 0.092 0.000 0.960 372 R CB -0.494 29.824 30.300 0.031 0.000 0.856 372 R HN 0.530 nan 8.270 nan 0.000 0.436 373 L N 0.842 122.020 121.223 -0.076 0.000 2.263 373 L HA -0.143 4.196 4.340 -0.002 0.000 0.216 373 L C 2.040 178.820 176.870 -0.151 0.000 1.111 373 L CA 1.612 56.383 54.840 -0.115 0.000 0.773 373 L CB -0.368 41.567 42.059 -0.207 0.000 0.906 373 L HN 0.151 nan 8.230 nan 0.000 0.439 374 A N -1.977 120.687 122.820 -0.260 0.000 2.016 374 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 374 A C 1.688 178.831 177.584 -0.734 0.000 1.162 374 A CA 1.451 53.142 52.037 -0.576 0.000 0.662 374 A CB -0.655 17.849 19.000 -0.827 0.000 0.812 374 A HN 0.657 nan 8.150 nan 0.000 0.450 375 W N -0.425 120.909 121.300 0.057 0.000 3.298 375 W HA 0.268 4.927 4.660 -0.002 0.000 0.239 375 W C 0.380 177.010 176.519 0.185 0.000 1.082 375 W CA -0.371 57.038 57.345 0.106 0.000 1.711 375 W CB 0.132 29.636 29.460 0.072 0.000 0.944 375 W HN 0.038 nan 8.180 nan 0.000 0.712 376 E N 2.297 122.717 120.200 0.367 0.000 2.360 376 E HA 0.022 4.371 4.350 -0.002 0.000 0.269 376 E C -0.214 176.561 176.600 0.292 0.000 1.022 376 E CA -0.094 56.520 56.400 0.358 0.000 0.887 376 E CB 0.818 30.707 29.700 0.315 0.000 0.990 376 E HN 0.025 nan 8.360 nan 0.000 0.426 377 E N 4.808 125.190 120.200 0.305 0.000 2.220 377 E HA 0.018 4.367 4.350 -0.002 0.000 0.272 377 E C -1.807 174.990 176.600 0.329 0.000 1.099 377 E CA -1.672 54.838 56.400 0.183 0.000 0.907 377 E CB 0.671 30.371 29.700 -0.000 0.000 1.022 377 E HN 0.244 nan 8.360 nan 0.000 0.428 378 P HA 0.018 nan 4.420 nan 0.000 0.216 378 P C -0.224 177.353 177.300 0.461 0.000 1.156 378 P CA 0.140 63.455 63.100 0.358 0.000 0.855 378 P CB 0.137 31.931 31.700 0.157 0.000 0.786 379 F N -0.585 119.428 119.950 0.106 0.000 2.985 379 F HA -0.036 4.490 4.527 -0.002 0.000 0.303 379 F C 0.538 176.380 175.800 0.070 0.000 0.976 379 F CA 0.972 59.017 58.000 0.076 0.000 1.013 379 F CB -1.475 37.591 39.000 0.110 0.000 1.060 379 F HN 0.141 nan 8.300 nan 0.000 0.780 380 G N -0.015 108.819 108.800 0.058 0.000 2.660 380 G HA2 0.625 4.584 3.960 -0.002 0.000 0.290 380 G HA3 0.625 4.584 3.960 -0.002 0.000 0.290 380 G C -3.065 171.846 174.900 0.019 0.000 1.432 380 G CA -0.895 44.232 45.100 0.045 0.000 0.807 380 G HN -0.154 nan 8.290 nan 0.000 0.485 381 P HA 0.258 nan 4.420 nan 0.000 0.225 381 P C -0.450 176.997 177.300 0.245 0.000 1.768 381 P CA -0.072 63.144 63.100 0.192 0.000 0.943 381 P CB 0.094 31.961 31.700 0.279 0.000 1.936 382 V N 2.240 122.214 119.914 0.099 0.000 2.483 382 V HA 0.372 4.491 4.120 -0.002 0.000 0.297 382 V C -0.163 175.954 176.094 0.038 0.000 1.027 382 V CA -0.906 61.482 62.300 0.146 0.000 0.855 382 V CB 2.217 34.140 31.823 0.165 0.000 0.995 382 V HN 0.077 nan 8.190 nan 0.000 0.424 383 L N 8.438 129.711 121.223 0.084 0.000 2.319 383 L HA 0.793 5.132 4.340 -0.002 0.000 0.281 383 L C -2.617 174.314 176.870 0.102 0.000 1.005 383 L CA -1.685 53.153 54.840 -0.004 0.000 0.828 383 L CB 2.296 44.287 42.059 -0.113 0.000 1.227 383 L HN 0.420 nan 8.230 nan 0.000 0.415 384 P HA 0.328 nan 4.420 nan 0.000 0.290 384 P C -1.186 176.121 177.300 0.012 0.000 1.276 384 P CA -0.361 62.770 63.100 0.051 0.000 0.808 384 P CB 1.658 33.330 31.700 -0.046 0.000 0.966 385 I N 4.795 125.386 120.570 0.034 0.000 2.362 385 I HA 0.396 4.565 4.170 -0.002 0.000 0.289 385 I C 0.467 176.577 176.117 -0.011 0.000 0.994 385 I CA -0.751 60.554 61.300 0.009 0.000 1.158 385 I CB 1.101 39.117 38.000 0.027 0.000 1.315 385 I HN 0.270 nan 8.210 nan 0.000 0.451 386 I N 6.537 127.086 120.570 -0.035 0.000 2.382 386 I HA 0.349 4.518 4.170 -0.002 0.000 0.285 386 I C 0.182 176.285 176.117 -0.023 0.000 1.007 386 I CA -0.681 60.592 61.300 -0.045 0.000 1.142 386 I CB 1.090 39.034 38.000 -0.093 0.000 1.289 386 I HN 0.397 nan 8.210 nan 0.000 0.453 387 R N 5.434 125.928 120.500 -0.010 0.000 2.340 387 R HA 0.506 4.845 4.340 -0.002 0.000 0.300 387 R C -0.315 175.987 176.300 0.004 0.000 1.069 387 R CA -0.479 55.621 56.100 0.000 0.000 0.984 387 R CB 1.258 31.562 30.300 0.005 0.000 1.003 387 R HN 0.519 nan 8.270 nan 0.000 0.459 388 V N -0.973 118.946 119.914 0.009 0.000 3.103 388 V HA 0.526 4.645 4.120 -0.002 0.000 0.318 388 V C 0.759 176.863 176.094 0.017 0.000 1.114 388 V CA -0.622 61.687 62.300 0.014 0.000 1.020 388 V CB 2.028 33.861 31.823 0.017 0.000 1.085 388 V HN 0.907 nan 8.190 nan 0.000 0.446 389 T N -1.796 112.770 114.554 0.019 0.000 3.054 389 T HA 0.440 4.789 4.350 -0.002 0.000 0.255 389 T C 0.486 175.198 174.700 0.021 0.000 1.035 389 T CA 0.468 62.579 62.100 0.019 0.000 0.941 389 T CB -0.558 68.321 68.868 0.018 0.000 1.026 389 T HN 1.730 nan 8.240 nan 0.000 0.533 390 S N -0.818 114.896 115.700 0.022 0.000 2.552 390 S HA 0.457 4.926 4.470 -0.002 0.000 0.272 390 S C 0.511 175.126 174.600 0.025 0.000 1.150 390 S CA -0.490 57.724 58.200 0.023 0.000 0.849 390 S CB 1.329 64.543 63.200 0.022 0.000 1.113 390 S HN -0.130 nan 8.310 nan 0.000 0.458 391 V N 1.753 121.682 119.914 0.025 0.000 2.469 391 V HA -0.127 3.992 4.120 -0.002 0.000 0.251 391 V C 2.422 178.530 176.094 0.024 0.000 1.064 391 V CA 2.519 64.834 62.300 0.024 0.000 1.066 391 V CB -1.095 30.742 31.823 0.023 0.000 0.667 391 V HN 0.928 nan 8.190 nan 0.000 0.461 392 E N -0.138 120.076 120.200 0.024 0.000 2.106 392 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 392 E C 2.226 178.844 176.600 0.030 0.000 0.984 392 E CA 1.230 57.645 56.400 0.025 0.000 0.806 392 E CB -0.181 29.533 29.700 0.023 0.000 0.750 392 E HN 0.724 nan 8.360 nan 0.000 0.458 393 E N 0.234 120.453 120.200 0.031 0.000 2.107 393 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 393 E C 1.974 178.599 176.600 0.041 0.000 0.982 393 E CA 0.865 57.288 56.400 0.037 0.000 0.809 393 E CB -0.075 29.645 29.700 0.034 0.000 0.756 393 E HN 0.231 nan 8.360 nan 0.000 0.459 394 A N 1.275 124.115 122.820 0.033 0.000 1.883 394 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 394 A C 2.163 179.769 177.584 0.037 0.000 1.186 394 A CA 1.496 53.551 52.037 0.031 0.000 0.624 394 A CB -0.671 18.346 19.000 0.027 0.000 0.822 394 A HN 0.354 nan 8.150 nan 0.000 0.444 395 I N -0.806 119.785 120.570 0.034 0.000 2.252 395 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 395 I C 2.551 178.698 176.117 0.051 0.000 1.102 395 I CA 1.518 62.839 61.300 0.035 0.000 1.385 395 I CB -0.399 37.615 38.000 0.024 0.000 1.064 395 I HN 0.434 nan 8.210 nan 0.000 0.414 396 E N 0.951 121.184 120.200 0.055 0.000 2.038 396 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 396 E C 2.294 178.963 176.600 0.116 0.000 1.000 396 E CA 1.448 57.890 56.400 0.070 0.000 0.803 396 E CB -0.079 29.659 29.700 0.063 0.000 0.750 396 E HN 0.453 nan 8.360 nan 0.000 0.448 397 I N 0.419 121.065 120.570 0.127 0.000 2.361 397 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 397 I C 2.596 178.839 176.117 0.209 0.000 1.133 397 I CA 0.520 61.938 61.300 0.196 0.000 1.413 397 I CB -0.217 37.837 38.000 0.091 0.000 1.073 397 I HN 0.078 nan 8.210 nan 0.000 0.424 398 S N 1.194 116.968 115.700 0.124 0.000 2.335 398 S HA -0.160 4.309 4.470 -0.002 0.000 0.216 398 S C 1.781 176.473 174.600 0.153 0.000 1.032 398 S CA 1.601 59.871 58.200 0.115 0.000 1.000 398 S CB -0.215 63.025 63.200 0.066 0.000 0.928 398 S HN 0.398 nan 8.310 nan 0.000 0.434 399 N N 1.218 119.985 118.700 0.112 0.000 2.519 399 N HA -0.066 4.673 4.740 -0.002 0.000 0.186 399 N C 1.412 176.983 175.510 0.102 0.000 1.062 399 N CA 0.672 53.776 53.050 0.089 0.000 0.910 399 N CB -0.347 38.172 38.487 0.053 0.000 0.958 399 N HN 0.364 nan 8.380 nan 0.000 0.445 400 K N 0.677 121.177 120.400 0.166 0.000 2.283 400 K HA 0.066 4.385 4.320 -0.002 0.000 0.202 400 K C 0.582 177.223 176.600 0.067 0.000 1.048 400 K CA 0.185 56.538 56.287 0.110 0.000 0.948 400 K CB -0.158 32.465 32.500 0.205 0.000 0.742 400 K HN -0.025 nan 8.250 nan 0.000 0.458 401 S N 0.423 116.301 115.700 0.295 0.000 2.585 401 S HA 0.041 4.510 4.470 -0.002 0.000 0.273 401 S C 0.564 175.205 174.600 0.070 0.000 1.339 401 S CA -0.339 58.033 58.200 0.287 0.000 1.028 401 S CB 0.730 64.191 63.200 0.435 0.000 0.906 401 S HN 0.346 nan 8.310 nan 0.000 0.528 402 E N 1.681 121.836 120.200 -0.075 0.000 2.502 402 E HA 0.034 4.383 4.350 -0.002 0.000 0.194 402 E C -0.755 175.742 176.600 -0.172 0.000 1.062 402 E CA 0.220 56.513 56.400 -0.178 0.000 0.867 402 E CB 0.221 29.742 29.700 -0.300 0.000 0.888 402 E HN 0.587 nan 8.360 nan 0.000 0.510 403 Y N -0.286 120.061 120.300 0.078 0.000 2.352 403 Y HA 0.484 5.033 4.550 -0.002 0.000 0.326 403 Y C 1.023 176.954 175.900 0.052 0.000 1.166 403 Y CA -0.742 57.400 58.100 0.069 0.000 1.182 403 Y CB 2.013 40.531 38.460 0.095 0.000 1.216 403 Y HN -0.149 nan 8.280 nan 0.000 0.474 404 G N 2.551 111.476 108.800 0.207 0.000 4.677 404 G HA2 0.217 4.176 3.960 -0.002 0.000 0.225 404 G HA3 0.217 4.176 3.960 -0.002 0.000 0.225 404 G C -0.125 174.798 174.900 0.039 0.000 0.876 404 G CA -0.179 44.980 45.100 0.098 0.000 0.652 404 G HN 0.541 nan 8.290 nan 0.000 0.481 405 L N -0.057 121.193 121.223 0.044 0.000 2.004 405 L HA 0.445 4.784 4.340 -0.002 0.000 0.205 405 L C 1.183 178.042 176.870 -0.020 0.000 1.089 405 L CA 1.843 56.671 54.840 -0.021 0.000 0.756 405 L CB -0.474 41.599 42.059 0.022 0.000 0.900 405 L HN 0.403 nan 8.230 nan 0.000 0.440 406 Q N -2.161 117.661 119.800 0.037 0.000 2.882 406 Q HA 0.723 5.062 4.340 -0.002 0.000 0.315 406 Q C -1.510 174.521 176.000 0.052 0.000 1.004 406 Q CA -0.658 55.181 55.803 0.060 0.000 0.777 406 Q CB 2.197 31.023 28.738 0.147 0.000 1.506 406 Q HN 0.296 nan 8.270 nan 0.000 0.489 407 A N 0.345 123.197 122.820 0.055 0.000 2.608 407 A HA 0.711 5.030 4.320 -0.002 0.000 0.292 407 A C -1.483 176.105 177.584 0.008 0.000 1.066 407 A CA -0.529 51.523 52.037 0.025 0.000 0.676 407 A CB 1.945 20.942 19.000 -0.005 0.000 1.277 407 A HN 0.437 nan 8.150 nan 0.000 0.413 408 S N 0.161 115.848 115.700 -0.021 0.000 2.513 408 S HA 0.776 5.245 4.470 -0.002 0.000 0.299 408 S C -0.774 173.703 174.600 -0.205 0.000 1.087 408 S CA -0.357 57.749 58.200 -0.157 0.000 1.012 408 S CB 1.063 64.179 63.200 -0.140 0.000 1.044 408 S HN 0.534 nan 8.310 nan 0.000 0.485 409 I N 2.534 122.873 120.570 -0.384 0.000 2.447 409 I HA 0.395 4.564 4.170 -0.002 0.000 0.287 409 I C -1.510 174.370 176.117 -0.396 0.000 1.023 409 I CA -0.453 60.696 61.300 -0.253 0.000 1.083 409 I CB 1.268 39.143 38.000 -0.208 0.000 1.245 409 I HN 0.493 nan 8.210 nan 0.000 0.434 410 F N 4.503 124.442 119.950 -0.019 0.000 2.332 410 F HA 0.605 5.131 4.527 -0.002 0.000 0.368 410 F C 0.521 176.329 175.800 0.013 0.000 1.110 410 F CA -0.297 57.705 58.000 0.003 0.000 1.087 410 F CB 1.649 40.657 39.000 0.013 0.000 1.235 410 F HN 0.396 nan 8.300 nan 0.000 0.470 411 T N 1.478 116.113 114.554 0.136 0.000 2.733 411 T HA 0.243 4.592 4.350 -0.002 0.000 0.312 411 T C -0.374 174.419 174.700 0.156 0.000 1.590 411 T CA -0.712 61.460 62.100 0.121 0.000 1.005 411 T CB 1.245 70.154 68.868 0.069 0.000 1.528 411 T HN 0.432 nan 8.240 nan 0.000 0.496 412 N N 1.236 120.037 118.700 0.168 0.000 2.187 412 N HA 0.155 4.894 4.740 -0.002 0.000 0.212 412 N C -0.850 174.813 175.510 0.256 0.000 1.152 412 N CA -0.077 53.106 53.050 0.221 0.000 0.872 412 N CB 0.609 39.182 38.487 0.144 0.000 1.025 412 N HN 0.548 nan 8.380 nan 0.000 0.514 413 D N 0.205 120.734 120.400 0.215 0.000 2.485 413 D HA 0.131 4.770 4.640 -0.002 0.000 0.221 413 D C 0.635 177.090 176.300 0.257 0.000 1.112 413 D CA -0.570 53.551 54.000 0.203 0.000 0.911 413 D CB 0.141 41.013 40.800 0.120 0.000 1.019 413 D HN -0.151 nan 8.370 nan 0.000 0.516 414 F N 3.039 123.039 119.950 0.082 0.000 2.102 414 F HA -0.006 4.520 4.527 -0.001 0.000 0.298 414 F C -0.598 175.323 175.800 0.201 0.000 1.105 414 F CA 0.487 58.575 58.000 0.145 0.000 1.239 414 F CB -1.351 37.738 39.000 0.148 0.000 0.991 414 F HN 0.401 nan 8.300 nan 0.000 0.474 415 P HA -0.187 nan 4.420 nan 0.000 0.216 415 P C 1.642 179.037 177.300 0.158 0.000 1.150 415 P CA 1.629 64.836 63.100 0.179 0.000 0.837 415 P CB -0.179 31.582 31.700 0.101 0.000 0.786 416 R N 0.110 120.686 120.500 0.126 0.000 2.073 416 R HA -0.028 4.311 4.340 -0.002 0.000 0.229 416 R C 2.059 178.391 176.300 0.054 0.000 1.120 416 R CA 1.534 57.682 56.100 0.080 0.000 0.967 416 R CB -0.915 29.425 30.300 0.066 0.000 0.862 416 R HN 0.035 nan 8.270 nan 0.000 0.436 417 A N 0.361 123.196 122.820 0.024 0.000 1.978 417 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 417 A C 1.934 179.442 177.584 -0.128 0.000 1.170 417 A CA 1.182 53.157 52.037 -0.104 0.000 0.636 417 A CB -0.692 18.147 19.000 -0.268 0.000 0.810 417 A HN 0.430 nan 8.150 nan 0.000 0.448 418 F N 0.108 119.989 119.950 -0.114 0.000 2.259 418 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 418 F C 2.512 178.277 175.800 -0.058 0.000 1.088 418 F CA 1.104 59.050 58.000 -0.091 0.000 1.358 418 F CB -0.359 38.611 39.000 -0.050 0.000 1.040 418 F HN 0.294 nan 8.300 nan 0.000 0.505 419 G N -0.014 108.867 108.800 0.135 0.000 2.408 419 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 419 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 419 G C 1.760 176.674 174.900 0.023 0.000 1.150 419 G CA 0.799 45.944 45.100 0.075 0.000 0.776 419 G HN 0.333 nan 8.290 nan 0.000 0.542 420 I N 1.382 121.949 120.570 -0.005 0.000 2.202 420 I HA -0.152 4.017 4.170 -0.002 0.000 0.242 420 I C 3.294 179.376 176.117 -0.057 0.000 1.091 420 I CA 0.944 62.227 61.300 -0.029 0.000 1.368 420 I CB -0.208 37.767 38.000 -0.042 0.000 1.058 420 I HN 0.230 nan 8.210 nan 0.000 0.410 421 A N 0.418 123.171 122.820 -0.112 0.000 1.986 421 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 421 A C 2.164 179.690 177.584 -0.096 0.000 1.171 421 A CA 1.875 53.818 52.037 -0.157 0.000 0.640 421 A CB -0.646 18.168 19.000 -0.310 0.000 0.811 421 A HN 0.496 nan 8.150 nan 0.000 0.451 422 E N -0.555 119.617 120.200 -0.046 0.000 2.150 422 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 422 E C 2.096 178.687 176.600 -0.016 0.000 0.985 422 E CA 1.352 57.743 56.400 -0.015 0.000 0.814 422 E CB -0.147 29.566 29.700 0.021 0.000 0.752 422 E HN 0.810 nan 8.360 nan 0.000 0.466 423 Q N 0.097 119.888 119.800 -0.015 0.000 2.398 423 Q HA 0.108 4.447 4.340 -0.002 0.000 0.204 423 Q C 0.426 176.420 176.000 -0.011 0.000 0.932 423 Q CA 0.091 55.889 55.803 -0.008 0.000 0.916 423 Q CB 0.340 29.078 28.738 -0.000 0.000 1.024 423 Q HN 0.212 nan 8.270 nan 0.000 0.504 424 L N 2.477 123.685 121.223 -0.024 0.000 2.418 424 L HA 0.060 4.399 4.340 -0.002 0.000 0.274 424 L C 0.072 176.931 176.870 -0.018 0.000 1.135 424 L CA 0.135 54.964 54.840 -0.018 0.000 0.870 424 L CB 0.500 42.537 42.059 -0.036 0.000 1.154 424 L HN 0.117 nan 8.230 nan 0.000 0.462 425 E N 3.692 123.892 120.200 -0.001 0.000 1.972 425 E HA 0.171 4.520 4.350 -0.002 0.000 0.292 425 E C -0.325 176.274 176.600 -0.001 0.000 1.193 425 E CA -0.211 56.187 56.400 -0.002 0.000 1.228 425 E CB 0.230 29.935 29.700 0.009 0.000 1.167 425 E HN 0.451 nan 8.360 nan 0.000 0.479 426 V N -2.568 117.333 119.914 -0.023 0.000 3.156 426 V HA 0.718 4.837 4.120 -0.002 0.000 0.310 426 V C 0.920 176.974 176.094 -0.067 0.000 1.234 426 V CA -0.463 61.818 62.300 -0.032 0.000 1.065 426 V CB 1.215 33.025 31.823 -0.023 0.000 1.088 426 V HN 0.258 nan 8.190 nan 0.000 0.451 427 G N -0.220 108.526 108.800 -0.092 0.000 2.447 427 G HA2 0.361 4.320 3.960 -0.002 0.000 0.211 427 G HA3 0.361 4.320 3.960 -0.002 0.000 0.211 427 G C 0.470 175.294 174.900 -0.127 0.000 1.184 427 G CA 0.971 45.991 45.100 -0.133 0.000 0.813 427 G HN 0.862 nan 8.290 nan 0.000 0.540 428 T N -0.142 114.353 114.554 -0.099 0.000 2.876 428 T HA 0.565 4.914 4.350 -0.002 0.000 0.289 428 T C -1.246 173.377 174.700 -0.127 0.000 1.014 428 T CA -0.353 61.669 62.100 -0.129 0.000 0.986 428 T CB 2.836 71.654 68.868 -0.083 0.000 1.021 428 T HN -0.057 nan 8.240 nan 0.000 0.458 429 V N 3.227 122.995 119.914 -0.242 0.000 2.407 429 V HA 0.351 4.470 4.120 -0.002 0.000 0.291 429 V C -0.910 174.976 176.094 -0.347 0.000 1.018 429 V CA -0.809 61.352 62.300 -0.230 0.000 0.842 429 V CB 1.081 32.744 31.823 -0.268 0.000 0.996 429 V HN 0.872 nan 8.190 nan 0.000 0.426 430 H N 4.559 123.508 119.070 -0.202 0.000 2.552 430 H HA 0.536 5.091 4.556 -0.002 0.000 0.311 430 H C -0.130 174.993 175.328 -0.342 0.000 1.071 430 H CA -0.267 55.652 56.048 -0.215 0.000 1.307 430 H CB 1.160 30.835 29.762 -0.145 0.000 1.416 430 H HN 0.521 nan 8.280 nan 0.000 0.464 431 I N 3.804 124.215 120.570 -0.266 0.000 2.301 431 I HA 0.038 4.207 4.170 -0.002 0.000 0.292 431 I C 0.025 175.974 176.117 -0.279 0.000 1.046 431 I CA -0.352 60.721 61.300 -0.380 0.000 1.282 431 I CB 0.438 38.104 38.000 -0.557 0.000 1.409 431 I HN 0.782 nan 8.210 nan 0.000 0.484 432 N N 4.359 122.768 118.700 -0.485 0.000 2.754 432 N HA -0.183 4.557 4.740 -0.002 0.000 0.248 432 N C -0.927 174.526 175.510 -0.095 0.000 1.093 432 N CA 0.722 53.600 53.050 -0.287 0.000 0.699 432 N CB -1.030 37.495 38.487 0.065 0.000 1.016 432 N HN 0.673 nan 8.380 nan 0.000 0.552 433 N N 0.091 118.628 118.700 -0.272 0.000 2.591 433 N HA 0.195 4.934 4.740 -0.002 0.000 0.263 433 N C -0.364 175.128 175.510 -0.029 0.000 1.308 433 N CA -0.677 52.377 53.050 0.006 0.000 0.837 433 N CB 1.652 40.162 38.487 0.039 0.000 1.548 433 N HN 0.153 nan 8.380 nan 0.000 0.493 434 K N -0.788 119.649 120.400 0.063 0.000 2.138 434 K HA 0.325 4.644 4.320 -0.002 0.000 0.251 434 K C 0.300 176.746 176.600 -0.258 0.000 1.015 434 K CA -0.333 55.971 56.287 0.028 0.000 0.917 434 K CB 0.124 32.648 32.500 0.039 0.000 1.021 434 K HN 0.558 nan 8.250 nan 0.000 0.485 435 T N -0.953 113.472 114.554 -0.214 0.000 2.860 435 T HA 0.217 4.566 4.350 -0.002 0.000 0.299 435 T C -0.210 174.291 174.700 -0.332 0.000 1.045 435 T CA -0.461 61.432 62.100 -0.346 0.000 1.071 435 T CB 0.581 69.428 68.868 -0.036 0.000 0.985 435 T HN 0.811 nan 8.240 nan 0.000 0.537 436 Q N -0.420 119.222 119.800 -0.264 0.000 2.791 436 Q HA 0.283 4.622 4.340 -0.002 0.000 0.280 436 Q C 0.227 176.251 176.000 0.039 0.000 0.928 436 Q CA -1.167 54.564 55.803 -0.119 0.000 0.819 436 Q CB 0.880 29.511 28.738 -0.179 0.000 1.552 436 Q HN 0.642 nan 8.270 nan 0.000 0.410 437 R N 1.109 121.547 120.500 -0.104 0.000 2.236 437 R HA 0.110 4.449 4.340 -0.002 0.000 0.208 437 R C 0.594 176.834 176.300 -0.099 0.000 1.036 437 R CA 0.997 56.956 56.100 -0.234 0.000 1.001 437 R CB -0.572 29.316 30.300 -0.687 0.000 0.896 437 R HN 0.837 nan 8.270 nan 0.000 0.464 438 G N 1.505 110.248 108.800 -0.095 0.000 2.937 438 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.313 438 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.313 438 G C -0.322 174.453 174.900 -0.209 0.000 0.257 438 G CA 1.244 46.279 45.100 -0.108 0.000 1.209 438 G HN 0.410 nan 8.290 nan 0.000 0.211 439 T N 1.967 116.319 114.554 -0.338 0.000 1.884 439 T HA -0.152 4.197 4.350 -0.002 0.000 0.603 439 T C 0.819 175.248 174.700 -0.451 0.000 0.914 439 T CA 0.579 62.346 62.100 -0.555 0.000 3.205 439 T CB -0.448 67.783 68.868 -1.062 0.000 1.886 439 T HN 0.778 nan 8.240 nan 0.000 0.439 440 D N 2.189 122.383 120.400 -0.343 0.000 2.392 440 D HA -0.077 4.562 4.640 -0.002 0.000 0.228 440 D C 1.887 178.082 176.300 -0.175 0.000 1.003 440 D CA 0.727 54.590 54.000 -0.228 0.000 0.917 440 D CB 0.036 40.697 40.800 -0.232 0.000 0.890 440 D HN 0.822 nan 8.370 nan 0.000 0.532 441 N N 0.125 118.668 118.700 -0.261 0.000 2.424 441 N HA -0.096 4.643 4.740 -0.002 0.000 0.178 441 N C 0.714 176.450 175.510 0.377 0.000 1.060 441 N CA -0.004 53.023 53.050 -0.037 0.000 0.901 441 N CB -0.126 38.299 38.487 -0.104 0.000 0.979 441 N HN 0.156 nan 8.380 nan 0.000 0.451 442 F N 2.622 122.625 119.950 0.087 0.000 2.418 442 F HA 0.287 4.813 4.527 -0.002 0.000 0.341 442 F C -1.585 174.279 175.800 0.106 0.000 1.120 442 F CA -2.401 55.665 58.000 0.109 0.000 1.232 442 F CB 0.704 39.731 39.000 0.046 0.000 1.175 442 F HN -0.175 nan 8.300 nan 0.000 0.569 443 P HA 0.013 nan 4.420 nan 0.000 0.271 443 P C -1.133 176.186 177.300 0.032 0.000 1.218 443 P CA 0.137 63.060 63.100 -0.294 0.000 0.780 443 P CB 0.787 32.087 31.700 -0.666 0.000 0.901 444 F N 4.992 124.877 119.950 -0.109 0.000 2.612 444 F HA 0.560 5.086 4.527 -0.002 0.000 0.332 444 F C -1.137 174.641 175.800 -0.036 0.000 1.167 444 F CA -0.761 57.219 58.000 -0.033 0.000 0.970 444 F CB 0.859 39.865 39.000 0.010 0.000 1.234 444 F HN 0.261 nan 8.300 nan 0.000 0.453 445 L N 3.261 124.105 121.223 -0.633 0.000 2.600 445 L HA 1.112 5.451 4.340 -0.002 0.000 0.257 445 L C -1.070 175.508 176.870 -0.488 0.000 1.048 445 L CA -1.086 53.460 54.840 -0.489 0.000 0.869 445 L CB 1.912 43.826 42.059 -0.241 0.000 1.482 445 L HN 0.711 nan 8.230 nan 0.000 0.408 446 G N -0.398 108.223 108.800 -0.300 0.000 2.574 446 G HA2 0.805 4.764 3.960 -0.002 0.000 0.299 446 G HA3 0.805 4.764 3.960 -0.002 0.000 0.299 446 G C -1.331 173.516 174.900 -0.088 0.000 1.298 446 G CA -0.307 44.683 45.100 -0.183 0.000 0.952 446 G HN 1.009 nan 8.290 nan 0.000 0.477 447 A N 0.541 123.334 122.820 -0.044 0.000 2.261 447 A HA 0.895 5.214 4.320 -0.002 0.000 0.323 447 A C 0.870 178.457 177.584 0.006 0.000 1.107 447 A CA 0.170 52.194 52.037 -0.022 0.000 0.883 447 A CB 0.605 19.593 19.000 -0.019 0.000 1.251 447 A HN 1.036 nan 8.150 nan 0.000 0.502 448 K N -0.934 119.464 120.400 -0.003 0.000 1.779 448 K HA -0.221 4.098 4.320 -0.002 0.000 0.128 448 K C 0.313 176.913 176.600 -0.000 0.000 1.288 448 K CA 2.346 58.629 56.287 -0.007 0.000 0.398 448 K CB -0.749 31.746 32.500 -0.008 0.000 0.609 448 K HN 0.688 nan 8.250 nan 0.000 0.874 449 K N 0.908 121.304 120.400 -0.007 0.000 2.596 449 K HA 0.180 4.499 4.320 -0.002 0.000 0.211 449 K C 0.463 177.130 176.600 0.112 0.000 1.046 449 K CA 0.244 56.534 56.287 0.006 0.000 1.202 449 K CB 0.476 32.924 32.500 -0.087 0.000 0.925 449 K HN 0.202 nan 8.250 nan 0.000 0.486 450 S N 0.421 116.197 115.700 0.127 0.000 2.556 450 S HA 0.176 4.645 4.470 -0.002 0.000 0.216 450 S C 0.548 175.198 174.600 0.084 0.000 0.970 450 S CA 0.146 58.443 58.200 0.161 0.000 0.912 450 S CB 0.690 63.968 63.200 0.129 0.000 0.790 450 S HN 0.649 nan 8.310 nan 0.000 0.504 451 G N 0.213 109.050 108.800 0.060 0.000 2.359 451 G HA2 0.493 4.452 3.960 -0.002 0.000 0.293 451 G HA3 0.493 4.452 3.960 -0.002 0.000 0.293 451 G C -2.023 172.893 174.900 0.026 0.000 1.300 451 G CA -0.196 44.934 45.100 0.051 0.000 0.888 451 G HN 0.459 nan 8.290 nan 0.000 0.541 452 A N -0.990 121.851 122.820 0.035 0.000 2.427 452 A HA 1.172 5.491 4.320 -0.002 0.000 0.298 452 A C 0.480 178.086 177.584 0.037 0.000 1.036 452 A CA 0.794 52.844 52.037 0.021 0.000 0.701 452 A CB 1.310 20.317 19.000 0.013 0.000 1.250 452 A HN 2.918 nan 8.150 nan 0.000 0.412 453 G N 0.212 109.030 108.800 0.030 0.000 2.690 453 G HA2 0.145 4.105 3.960 -0.002 0.000 0.686 453 G HA3 0.145 4.105 3.960 -0.002 0.000 0.686 453 G C -0.806 174.121 174.900 0.044 0.000 1.277 453 G CA -0.381 44.757 45.100 0.064 0.000 0.799 453 G HN 1.284 nan 8.290 nan 0.000 0.613 454 I N 1.831 122.445 120.570 0.072 0.000 2.362 454 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 454 I C 0.718 176.916 176.117 0.135 0.000 0.994 454 I CA -0.800 60.517 61.300 0.027 0.000 1.158 454 I CB 1.577 39.558 38.000 -0.032 0.000 1.315 454 I HN 0.582 nan 8.210 nan 0.000 0.451 455 Q N 3.498 123.387 119.800 0.148 0.000 2.547 455 Q HA 0.735 5.074 4.340 -0.002 0.000 0.181 455 Q C 0.004 176.199 176.000 0.325 0.000 1.005 455 Q CA -0.744 55.224 55.803 0.274 0.000 1.005 455 Q CB 1.782 30.720 28.738 0.333 0.000 1.574 455 Q HN 0.862 nan 8.270 nan 0.000 0.499 456 G N -0.947 108.053 108.800 0.333 0.000 2.784 456 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.686 456 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.686 456 G C 0.330 175.443 174.900 0.355 0.000 1.156 456 G CA -0.407 44.908 45.100 0.357 0.000 0.757 456 G HN 0.298 nan 8.290 nan 0.000 0.642 457 V N 2.492 122.537 119.914 0.219 0.000 2.218 457 V HA -0.322 3.797 4.120 -0.002 0.000 0.251 457 V C 3.055 179.225 176.094 0.128 0.000 1.057 457 V CA 3.135 65.546 62.300 0.185 0.000 1.022 457 V CB -0.707 31.275 31.823 0.264 0.000 0.645 457 V HN 0.967 nan 8.190 nan 0.000 0.451 458 K N -1.031 119.380 120.400 0.018 0.000 2.074 458 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 458 K C 2.168 178.603 176.600 -0.274 0.000 1.048 458 K CA 2.294 58.452 56.287 -0.215 0.000 0.926 458 K CB -0.337 31.899 32.500 -0.440 0.000 0.713 458 K HN 0.628 nan 8.250 nan 0.000 0.444 459 Y N 0.526 120.888 120.300 0.103 0.000 2.242 459 Y HA -0.109 4.440 4.550 -0.002 0.000 0.291 459 Y C 2.639 178.596 175.900 0.096 0.000 1.137 459 Y CA 1.024 59.181 58.100 0.095 0.000 1.181 459 Y CB -0.446 38.074 38.460 0.101 0.000 0.989 459 Y HN 0.041 nan 8.280 nan 0.000 0.527 460 S N 0.602 116.441 115.700 0.231 0.000 2.353 460 S HA -0.188 4.281 4.470 -0.002 0.000 0.222 460 S C 2.056 176.703 174.600 0.079 0.000 1.035 460 S CA 1.664 59.961 58.200 0.161 0.000 1.025 460 S CB -0.630 62.654 63.200 0.140 0.000 0.902 460 S HN 0.372 nan 8.310 nan 0.000 0.440 461 I N 1.473 122.076 120.570 0.055 0.000 2.127 461 I HA -0.237 3.932 4.170 -0.002 0.000 0.241 461 I C 2.595 178.724 176.117 0.019 0.000 1.075 461 I CA 1.454 62.768 61.300 0.023 0.000 1.334 461 I CB -0.472 37.538 38.000 0.017 0.000 1.040 461 I HN 0.310 nan 8.210 nan 0.000 0.405 462 E N 0.737 120.953 120.200 0.026 0.000 2.118 462 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 462 E C 2.271 178.916 176.600 0.075 0.000 0.992 462 E CA 1.371 57.795 56.400 0.040 0.000 0.804 462 E CB -0.175 29.549 29.700 0.039 0.000 0.741 462 E HN 0.533 nan 8.360 nan 0.000 0.458 463 A N 0.406 123.291 122.820 0.109 0.000 1.968 463 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 463 A C 1.822 179.479 177.584 0.121 0.000 1.169 463 A CA 0.958 53.100 52.037 0.175 0.000 0.638 463 A CB -0.103 19.047 19.000 0.250 0.000 0.812 463 A HN 0.150 nan 8.150 nan 0.000 0.446 464 M N 0.948 120.486 119.600 -0.105 0.000 2.637 464 M HA 0.113 4.592 4.480 -0.002 0.000 0.286 464 M C -0.095 176.115 176.300 -0.151 0.000 1.246 464 M CA 0.198 55.264 55.300 -0.390 0.000 0.978 464 M CB -0.091 32.165 32.600 -0.573 0.000 1.417 464 M HN 0.472 nan 8.290 nan 0.000 0.487 465 T N -4.045 110.497 114.554 -0.020 0.000 2.901 465 T HA 0.631 4.980 4.350 -0.002 0.000 0.293 465 T C -0.327 174.404 174.700 0.052 0.000 1.084 465 T CA -0.673 61.439 62.100 0.020 0.000 1.008 465 T CB 2.944 71.834 68.868 0.036 0.000 1.170 465 T HN -0.009 nan 8.240 nan 0.000 0.509 466 T N -0.644 113.941 114.554 0.051 0.000 2.718 466 T HA 0.750 5.099 4.350 -0.002 0.000 0.267 466 T C -1.368 173.358 174.700 0.044 0.000 0.957 466 T CA -0.582 61.551 62.100 0.054 0.000 1.025 466 T CB 1.639 70.539 68.868 0.054 0.000 1.355 466 T HN 0.674 nan 8.240 nan 0.000 0.572 467 V N 1.541 121.478 119.914 0.038 0.000 2.823 467 V HA 0.782 4.901 4.120 -0.002 0.000 0.312 467 V C -1.296 174.815 176.094 0.029 0.000 1.072 467 V CA -0.737 61.582 62.300 0.032 0.000 0.937 467 V CB 2.156 33.995 31.823 0.026 0.000 1.013 467 V HN 0.829 nan 8.190 nan 0.000 0.430 468 K N 2.761 123.178 120.400 0.029 0.000 2.535 468 K HA 0.548 4.867 4.320 -0.002 0.000 0.253 468 K C -0.789 175.829 176.600 0.029 0.000 0.953 468 K CA 0.056 56.359 56.287 0.028 0.000 0.863 468 K CB 1.630 34.148 32.500 0.030 0.000 1.111 468 K HN 0.614 nan 8.250 nan 0.000 0.431 469 S N 3.531 119.245 115.700 0.024 0.000 2.457 469 S HA 0.555 5.024 4.470 -0.002 0.000 0.289 469 S C -0.957 173.665 174.600 0.037 0.000 1.163 469 S CA -0.572 57.643 58.200 0.024 0.000 1.078 469 S CB 0.562 63.766 63.200 0.008 0.000 0.987 469 S HN 0.337 nan 8.310 nan 0.000 0.482 470 V N 6.362 126.312 119.914 0.060 0.000 2.378 470 V HA 0.470 4.589 4.120 -0.002 0.000 0.288 470 V C -0.498 175.673 176.094 0.129 0.000 1.016 470 V CA -0.659 61.702 62.300 0.102 0.000 0.840 470 V CB 1.531 33.432 31.823 0.131 0.000 0.994 470 V HN 0.746 nan 8.190 nan 0.000 0.431 471 V N 6.606 126.584 119.914 0.106 0.000 2.459 471 V HA 0.707 4.826 4.120 -0.002 0.000 0.295 471 V C -0.407 175.777 176.094 0.150 0.000 1.029 471 V CA -0.514 61.812 62.300 0.044 0.000 0.874 471 V CB 1.219 33.035 31.823 -0.011 0.000 0.985 471 V HN 0.813 nan 8.190 nan 0.000 0.438 472 F N 1.134 121.084 119.950 -0.000 0.000 2.685 472 F HA 0.850 5.376 4.527 -0.002 0.000 0.315 472 F C -1.130 174.672 175.800 0.003 0.000 1.126 472 F CA -1.226 56.775 58.000 0.001 0.000 0.950 472 F CB 1.497 40.498 39.000 0.001 0.000 1.360 472 F HN 0.301 nan 8.300 nan 0.000 0.469 473 D N 1.657 122.180 120.400 0.205 0.000 2.185 473 D HA 0.512 5.151 4.640 -0.002 0.000 0.247 473 D C -0.396 176.022 176.300 0.197 0.000 1.027 473 D CA -0.096 53.956 54.000 0.087 0.000 0.861 473 D CB 2.346 43.185 40.800 0.064 0.000 1.202 473 D HN 0.552 nan 8.370 nan 0.000 0.453 474 I N 2.374 123.005 120.570 0.103 0.000 2.365 474 I HA 0.185 4.354 4.170 -0.002 0.000 0.291 474 I C 0.819 176.984 176.117 0.080 0.000 1.004 474 I CA -0.618 60.762 61.300 0.133 0.000 1.311 474 I CB 0.690 38.742 38.000 0.087 0.000 1.401 474 I HN -0.033 nan 8.210 nan 0.000 0.491 475 K N 0.000 120.447 120.400 0.078 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 475 K CA 0.000 56.317 56.287 0.050 0.000 0.838 475 K CB 0.000 32.526 32.500 0.044 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543