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 3k9f_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIQNMSLEDI MGERFGRYSK YIIQDRALPD IRDGLKPVQR RILYSMNKDS DATA SEQUENCE NTFDKSYRKS AKSVGNIMGN FHPHGDSSIY DAMVRMSQNW KNREILVEMH DATA SEQUENCE GNNGSMDGDP PAAMRYTEAR LSEIAGYLLQ DIEKKTVPFA WNFDDTEKEP DATA SEQUENCE TVLPAAFPNL LVNGSTGISA GYATDIPPHN LAEVIDAAVY MIDHPTAKID DATA SEQUENCE KLMEFLPGPD FPTGAIIQGR DEIKKAYETG KGRVVVRSKT EIEKLKGGKE DATA SEQUENCE QIVITEIPYE INKANLVKKI DDVRVNNKVA GIAEVRDESD RDGLRIAIEL DATA SEQUENCE KKDANTELVL NYLFKYTDLQ INYNFNMVAI DNFTPRQVGI VPILSSYIAH DATA SEQUENCE RREVILARSR FDKEKAEKRL HIVEGLIRVI SILDEVIALI RASENKADAK DATA SEQUENCE ENLKVSYDFT EEQAEAIVTL QLYRLTNTDV VVLQEEEAEL REKIAMLAAI DATA SEQUENCE IGDERTMYNL MKKELREVKK KFATPRLSSL E 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.003 0.000 1.341 4 I N 0.814 121.383 120.570 -0.002 0.000 2.710 4 I HA 0.438 4.608 4.170 0.000 0.000 0.290 4 I C -1.454 174.663 176.117 -0.001 0.000 1.318 4 I CA -0.155 61.144 61.300 -0.001 0.000 1.045 4 I CB 2.188 40.188 38.000 -0.001 0.000 1.307 4 I HN 0.353 nan 8.210 nan 0.000 0.424 5 Q N 4.952 124.752 119.800 -0.000 0.000 2.378 5 Q HA 0.608 4.948 4.340 0.000 0.000 0.276 5 Q C -1.218 174.783 176.000 0.001 0.000 1.083 5 Q CA -1.186 54.617 55.803 0.001 0.000 0.856 5 Q CB 2.114 30.853 28.738 0.001 0.000 1.383 5 Q HN 0.483 nan 8.270 nan 0.000 0.458 6 N N 1.008 119.709 118.700 0.002 0.000 2.295 6 N HA 0.539 5.280 4.740 0.000 0.000 0.293 6 N C -1.343 174.169 175.510 0.004 0.000 1.040 6 N CA -0.213 52.839 53.050 0.002 0.000 0.840 6 N CB 1.772 40.260 38.487 0.002 0.000 1.468 6 N HN 0.459 nan 8.380 nan 0.000 0.478 7 M N 0.480 120.082 119.600 0.004 0.000 2.550 7 M HA 0.332 4.813 4.480 0.000 0.000 0.292 7 M C 0.224 176.528 176.300 0.006 0.000 1.221 7 M CA -0.856 54.448 55.300 0.006 0.000 0.873 7 M CB 2.248 34.853 32.600 0.008 0.000 1.727 7 M HN 0.470 nan 8.290 nan 0.000 0.459 8 S N 1.333 117.037 115.700 0.007 0.000 2.632 8 S HA 0.312 4.783 4.470 0.000 0.000 0.267 8 S C 0.731 175.335 174.600 0.007 0.000 1.276 8 S CA -0.920 57.283 58.200 0.006 0.000 0.998 8 S CB 1.072 64.275 63.200 0.006 0.000 0.953 8 S HN 0.882 nan 8.310 nan 0.000 0.547 9 L N 0.647 121.872 121.223 0.005 0.000 2.156 9 L HA 0.003 4.343 4.340 0.000 0.000 0.208 9 L C 2.811 179.685 176.870 0.006 0.000 1.095 9 L CA 2.457 57.300 54.840 0.004 0.000 0.770 9 L CB -1.827 40.232 42.059 -0.000 0.000 0.914 9 L HN 1.058 nan 8.230 nan 0.000 0.439 10 E N 0.422 120.625 120.200 0.005 0.000 2.058 10 E HA -0.306 4.044 4.350 0.000 0.000 0.194 10 E C 1.743 178.352 176.600 0.015 0.000 0.997 10 E CA 1.919 58.323 56.400 0.006 0.000 0.801 10 E CB -0.816 28.887 29.700 0.004 0.000 0.746 10 E HN 0.593 nan 8.360 nan 0.000 0.450 11 D N -0.106 120.305 120.400 0.018 0.000 2.123 11 D HA 0.006 4.646 4.640 0.000 0.000 0.200 11 D C 2.080 178.400 176.300 0.033 0.000 0.976 11 D CA 0.895 54.910 54.000 0.025 0.000 0.831 11 D CB -0.269 40.544 40.800 0.020 0.000 0.974 11 D HN 0.526 nan 8.370 nan 0.000 0.469 12 I N 0.656 121.243 120.570 0.028 0.000 2.127 12 I HA -0.273 3.897 4.170 0.000 0.000 0.241 12 I C 2.450 178.597 176.117 0.050 0.000 1.075 12 I CA 0.878 62.197 61.300 0.032 0.000 1.334 12 I CB -0.218 37.795 38.000 0.021 0.000 1.040 12 I HN -0.013 nan 8.210 nan 0.000 0.405 13 M N 0.438 120.065 119.600 0.045 0.000 2.065 13 M HA -0.158 4.322 4.480 0.000 0.000 0.259 13 M C 2.504 178.871 176.300 0.113 0.000 1.069 13 M CA 2.192 57.531 55.300 0.064 0.000 1.110 13 M CB -1.916 30.696 32.600 0.020 0.000 1.328 13 M HN 0.388 nan 8.290 nan 0.000 0.405 14 G N 0.082 108.933 108.800 0.086 0.000 2.514 14 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 14 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 14 G C 1.556 176.543 174.900 0.144 0.000 1.198 14 G CA 2.240 47.409 45.100 0.116 0.000 0.780 14 G HN 0.581 nan 8.290 nan 0.000 0.565 15 E N 0.823 121.083 120.200 0.100 0.000 2.077 15 E HA -0.127 4.223 4.350 0.000 0.000 0.193 15 E C 2.532 179.191 176.600 0.098 0.000 0.989 15 E CA 1.599 58.051 56.400 0.086 0.000 0.800 15 E CB -0.433 29.301 29.700 0.057 0.000 0.746 15 E HN 0.307 nan 8.360 nan 0.000 0.452 16 R N -0.767 119.799 120.500 0.109 0.000 2.061 16 R HA 0.036 4.376 4.340 0.000 0.000 0.230 16 R C 2.225 178.621 176.300 0.160 0.000 1.140 16 R CA 1.320 57.485 56.100 0.107 0.000 0.940 16 R CB -1.449 28.906 30.300 0.092 0.000 0.839 16 R HN 0.558 nan 8.270 nan 0.000 0.429 17 F N 1.332 121.329 119.950 0.079 0.000 2.161 17 F HA -0.145 4.382 4.527 0.000 0.000 0.300 17 F C 2.147 178.035 175.800 0.146 0.000 1.089 17 F CA 1.778 59.853 58.000 0.125 0.000 1.282 17 F CB -0.492 38.563 39.000 0.092 0.000 1.010 17 F HN 0.148 nan 8.300 nan 0.000 0.485 18 G N 0.091 108.994 108.800 0.172 0.000 2.421 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 18 G C 1.798 176.702 174.900 0.007 0.000 1.171 18 G CA 0.772 45.922 45.100 0.083 0.000 0.775 18 G HN 0.300 nan 8.290 nan 0.000 0.543 19 R N -1.147 119.378 120.500 0.042 0.000 2.070 19 R HA -0.108 4.232 4.340 0.000 0.000 0.233 19 R C 2.350 178.683 176.300 0.054 0.000 1.137 19 R CA 1.495 57.624 56.100 0.049 0.000 0.945 19 R CB -0.638 29.693 30.300 0.051 0.000 0.845 19 R HN 0.441 nan 8.270 nan 0.000 0.430 20 Y N 1.732 121.961 120.300 -0.119 0.000 2.165 20 Y HA -0.270 4.281 4.550 0.000 0.000 0.286 20 Y C 2.532 178.337 175.900 -0.160 0.000 1.155 20 Y CA 1.656 59.674 58.100 -0.137 0.000 1.164 20 Y CB -0.382 37.964 38.460 -0.189 0.000 0.978 20 Y HN 0.108 nan 8.280 nan 0.000 0.513 21 S N -0.394 115.080 115.700 -0.376 0.000 2.357 21 S HA -0.200 4.271 4.470 0.000 0.000 0.221 21 S C 2.138 176.612 174.600 -0.211 0.000 1.031 21 S CA 1.241 59.183 58.200 -0.430 0.000 0.982 21 S CB -0.619 62.303 63.200 -0.463 0.000 0.853 21 S HN 0.486 nan 8.310 nan 0.000 0.458 22 K N 0.180 120.519 120.400 -0.102 0.000 2.032 22 K HA -0.194 4.127 4.320 0.000 0.000 0.209 22 K C 2.153 178.739 176.600 -0.023 0.000 1.048 22 K CA 1.618 57.888 56.287 -0.028 0.000 0.927 22 K CB -0.415 32.096 32.500 0.019 0.000 0.712 22 K HN 0.490 nan 8.250 nan 0.000 0.441 23 Y N 0.791 121.015 120.300 -0.127 0.000 2.163 23 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 23 Y C 1.952 177.754 175.900 -0.163 0.000 1.136 23 Y CA 1.253 59.291 58.100 -0.104 0.000 1.147 23 Y CB -0.062 38.358 38.460 -0.066 0.000 0.987 23 Y HN 0.041 nan 8.280 nan 0.000 0.509 24 I N 0.312 120.795 120.570 -0.144 0.000 2.264 24 I HA -0.322 3.848 4.170 0.000 0.000 0.248 24 I C 2.249 178.255 176.117 -0.185 0.000 1.111 24 I CA 1.341 62.493 61.300 -0.246 0.000 1.382 24 I CB -0.928 36.794 38.000 -0.463 0.000 1.060 24 I HN 0.318 nan 8.210 nan 0.000 0.418 25 I N -0.733 119.742 120.570 -0.158 0.000 2.235 25 I HA -0.254 3.916 4.170 0.000 0.000 0.241 25 I C 2.419 178.446 176.117 -0.151 0.000 1.085 25 I CA 1.000 62.223 61.300 -0.128 0.000 1.378 25 I CB -0.191 37.752 38.000 -0.096 0.000 1.076 25 I HN 0.249 nan 8.210 nan 0.000 0.415 26 Q N 0.038 119.744 119.800 -0.156 0.000 2.061 26 Q HA -0.115 4.225 4.340 0.000 0.000 0.195 26 Q C 0.907 176.780 176.000 -0.212 0.000 0.967 26 Q CA 1.076 56.789 55.803 -0.150 0.000 0.829 26 Q CB 0.128 28.808 28.738 -0.097 0.000 0.900 26 Q HN 0.335 nan 8.270 nan 0.000 0.450 27 D N -0.987 119.195 120.400 -0.364 0.000 2.369 27 D HA 0.105 4.745 4.640 0.000 0.000 0.211 27 D C 0.973 177.011 176.300 -0.436 0.000 1.077 27 D CA 0.227 53.928 54.000 -0.499 0.000 0.842 27 D CB 0.571 40.810 40.800 -0.936 0.000 0.947 27 D HN 0.059 nan 8.370 nan 0.000 0.509 28 R N -0.477 119.844 120.500 -0.298 0.000 3.609 28 R HA 0.312 4.652 4.340 0.000 0.000 0.149 28 R C 1.404 177.642 176.300 -0.105 0.000 0.948 28 R CA 0.526 56.529 56.100 -0.162 0.000 1.014 28 R CB 0.112 30.345 30.300 -0.111 0.000 1.404 28 R HN -0.010 nan 8.270 nan 0.000 0.493 29 A N 1.043 123.803 122.820 -0.099 0.000 2.081 29 A HA 0.322 4.642 4.320 0.000 0.000 0.214 29 A C 0.668 178.216 177.584 -0.060 0.000 1.158 29 A CA 0.253 52.253 52.037 -0.061 0.000 0.724 29 A CB 0.173 19.147 19.000 -0.044 0.000 0.826 29 A HN 0.145 nan 8.150 nan 0.000 0.463 30 L N 0.717 121.888 121.223 -0.086 0.000 2.334 30 L HA 0.421 4.761 4.340 0.000 0.000 0.276 30 L C -2.675 174.135 176.870 -0.101 0.000 1.014 30 L CA -2.459 52.330 54.840 -0.085 0.000 0.815 30 L CB 1.994 43.991 42.059 -0.102 0.000 1.268 30 L HN -0.044 nan 8.230 nan 0.000 0.428 31 P HA 0.054 nan 4.420 nan 0.000 0.276 31 P C -0.976 176.247 177.300 -0.129 0.000 1.230 31 P CA -0.358 62.680 63.100 -0.104 0.000 0.776 31 P CB 0.664 32.314 31.700 -0.084 0.000 0.888 32 D N 2.347 122.657 120.400 -0.151 0.000 2.424 32 D HA 0.000 4.640 4.640 0.000 0.000 0.244 32 D C 1.086 177.280 176.300 -0.177 0.000 1.134 32 D CA -0.098 53.792 54.000 -0.183 0.000 0.881 32 D CB 0.889 41.561 40.800 -0.214 0.000 1.191 32 D HN 0.317 nan 8.370 nan 0.000 0.445 33 I N 3.771 124.235 120.570 -0.177 0.000 2.676 33 I HA -0.197 3.974 4.170 0.000 0.000 0.259 33 I C 2.081 178.107 176.117 -0.152 0.000 1.194 33 I CA 0.652 61.864 61.300 -0.147 0.000 1.473 33 I CB 0.191 38.114 38.000 -0.129 0.000 1.096 33 I HN 0.362 nan 8.210 nan 0.000 0.443 34 R N 0.700 121.064 120.500 -0.226 0.000 2.052 34 R HA -0.086 4.255 4.340 0.000 0.000 0.224 34 R C 1.443 177.618 176.300 -0.210 0.000 1.149 34 R CA 1.684 57.616 56.100 -0.281 0.000 0.962 34 R CB -0.351 29.537 30.300 -0.687 0.000 0.856 34 R HN 0.441 nan 8.270 nan 0.000 0.433 35 D N -1.217 119.024 120.400 -0.266 0.000 2.369 35 D HA 0.110 4.750 4.640 0.000 0.000 0.211 35 D C 0.914 177.087 176.300 -0.211 0.000 1.077 35 D CA 0.460 54.330 54.000 -0.218 0.000 0.842 35 D CB 0.538 41.212 40.800 -0.209 0.000 0.947 35 D HN 0.324 nan 8.370 nan 0.000 0.509 36 G N 0.376 109.063 108.800 -0.188 0.000 2.168 36 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 36 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 36 G C -0.104 174.715 174.900 -0.135 0.000 0.997 36 G CA 0.586 45.592 45.100 -0.158 0.000 0.708 36 G HN 0.427 nan 8.290 nan 0.000 0.520 37 L N -0.546 120.590 121.223 -0.145 0.000 2.325 37 L HA 0.555 4.895 4.340 0.000 0.000 0.278 37 L C 0.613 177.412 176.870 -0.118 0.000 1.023 37 L CA -1.115 53.650 54.840 -0.125 0.000 0.811 37 L CB 1.568 43.548 42.059 -0.132 0.000 1.249 37 L HN 0.003 nan 8.230 nan 0.000 0.431 38 K N 2.486 122.826 120.400 -0.100 0.000 2.185 38 K HA 0.225 4.545 4.320 0.000 0.000 0.271 38 K C -1.715 174.827 176.600 -0.098 0.000 1.013 38 K CA -1.484 54.745 56.287 -0.095 0.000 0.943 38 K CB 0.795 33.249 32.500 -0.077 0.000 0.998 38 K HN 0.215 nan 8.250 nan 0.000 0.468 39 P HA -0.254 nan 4.420 nan 0.000 0.216 39 P C 1.108 178.364 177.300 -0.073 0.000 1.154 39 P CA 1.082 64.146 63.100 -0.060 0.000 0.865 39 P CB 0.064 31.753 31.700 -0.018 0.000 0.789 40 V N -0.532 119.309 119.914 -0.121 0.000 2.295 40 V HA -0.295 3.825 4.120 0.000 0.000 0.246 40 V C 2.478 178.447 176.094 -0.209 0.000 1.049 40 V CA 1.922 64.025 62.300 -0.330 0.000 1.024 40 V CB -1.640 30.013 31.823 -0.284 0.000 0.648 40 V HN 0.150 nan 8.190 nan 0.000 0.447 41 Q N -0.149 119.570 119.800 -0.135 0.000 2.096 41 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 41 Q C 2.522 178.463 176.000 -0.098 0.000 0.982 41 Q CA 1.960 57.700 55.803 -0.105 0.000 0.850 41 Q CB -0.317 28.367 28.738 -0.090 0.000 0.901 41 Q HN 0.561 nan 8.270 nan 0.000 0.422 42 R N 0.743 121.178 120.500 -0.109 0.000 2.081 42 R HA -0.112 4.228 4.340 0.000 0.000 0.235 42 R C 2.125 178.364 176.300 -0.101 0.000 1.131 42 R CA 1.265 57.298 56.100 -0.112 0.000 0.960 42 R CB 0.085 30.299 30.300 -0.144 0.000 0.856 42 R HN 0.107 nan 8.270 nan 0.000 0.436 43 R N 0.033 120.469 120.500 -0.107 0.000 2.075 43 R HA -0.044 4.296 4.340 0.000 0.000 0.232 43 R C 2.315 178.581 176.300 -0.056 0.000 1.126 43 R CA 1.569 57.611 56.100 -0.096 0.000 0.963 43 R CB -0.298 29.996 30.300 -0.009 0.000 0.858 43 R HN 0.236 nan 8.270 nan 0.000 0.435 44 I N 0.853 121.390 120.570 -0.056 0.000 2.091 44 I HA -0.364 3.806 4.170 0.000 0.000 0.239 44 I C 2.188 178.290 176.117 -0.025 0.000 1.061 44 I CA 1.548 62.835 61.300 -0.023 0.000 1.317 44 I CB -0.340 37.639 38.000 -0.036 0.000 1.031 44 I HN 0.160 nan 8.210 nan 0.000 0.401 45 L N -0.731 120.471 121.223 -0.035 0.000 1.989 45 L HA -0.286 4.054 4.340 0.000 0.000 0.211 45 L C 2.711 179.559 176.870 -0.037 0.000 1.071 45 L CA 1.887 56.709 54.840 -0.029 0.000 0.749 45 L CB -0.991 41.053 42.059 -0.025 0.000 0.890 45 L HN 0.297 nan 8.230 nan 0.000 0.431 46 Y N 0.071 120.270 120.300 -0.168 0.000 2.181 46 Y HA -0.309 4.241 4.550 0.000 0.000 0.288 46 Y C 2.999 178.786 175.900 -0.188 0.000 1.146 46 Y CA 1.879 59.852 58.100 -0.212 0.000 1.164 46 Y CB -0.003 38.237 38.460 -0.365 0.000 0.982 46 Y HN 0.090 nan 8.280 nan 0.000 0.515 47 S N -0.072 115.479 115.700 -0.248 0.000 2.355 47 S HA -0.196 4.274 4.470 0.000 0.000 0.222 47 S C 1.976 176.515 174.600 -0.101 0.000 1.031 47 S CA 1.608 59.723 58.200 -0.141 0.000 0.993 47 S CB -0.325 62.938 63.200 0.105 0.000 0.859 47 S HN 0.576 nan 8.310 nan 0.000 0.453 48 M N 1.077 120.639 119.600 -0.064 0.000 2.159 48 M HA -0.100 4.380 4.480 0.000 0.000 0.263 48 M C 2.096 178.351 176.300 -0.075 0.000 1.063 48 M CA 1.565 56.842 55.300 -0.039 0.000 1.110 48 M CB -0.508 32.083 32.600 -0.016 0.000 1.374 48 M HN 0.354 nan 8.290 nan 0.000 0.411 49 N N 0.720 119.346 118.700 -0.123 0.000 2.171 49 N HA -0.150 4.590 4.740 0.000 0.000 0.184 49 N C 1.603 177.012 175.510 -0.168 0.000 1.021 49 N CA 1.209 54.183 53.050 -0.127 0.000 0.854 49 N CB -0.032 38.378 38.487 -0.128 0.000 0.994 49 N HN 0.173 nan 8.380 nan 0.000 0.426 50 K N 0.152 120.377 120.400 -0.292 0.000 2.097 50 K HA -0.121 4.199 4.320 0.000 0.000 0.206 50 K C 0.088 176.623 176.600 -0.109 0.000 1.049 50 K CA 1.406 57.543 56.287 -0.251 0.000 0.933 50 K CB -0.097 32.177 32.500 -0.376 0.000 0.717 50 K HN 0.198 nan 8.250 nan 0.000 0.442 51 D N 1.178 121.531 120.400 -0.078 0.000 2.346 51 D HA 0.013 4.653 4.640 0.000 0.000 0.248 51 D C -0.299 175.983 176.300 -0.031 0.000 1.173 51 D CA 0.315 54.298 54.000 -0.028 0.000 0.878 51 D CB -0.096 40.705 40.800 0.001 0.000 0.919 51 D HN 0.041 nan 8.370 nan 0.000 0.513 52 S N 0.698 116.371 115.700 -0.045 0.000 3.368 52 S HA -0.268 4.202 4.470 0.000 0.000 0.381 52 S C 0.643 175.218 174.600 -0.043 0.000 0.975 52 S CA 0.285 58.459 58.200 -0.043 0.000 1.199 52 S CB -1.202 61.977 63.200 -0.036 0.000 0.902 52 S HN 0.361 nan 8.310 nan 0.000 0.472 53 N N 2.086 120.762 118.700 -0.041 0.000 3.209 53 N HA 0.143 4.883 4.740 0.000 0.000 0.309 53 N C 0.342 175.820 175.510 -0.053 0.000 1.384 53 N CA 0.249 53.273 53.050 -0.044 0.000 1.173 53 N CB 0.075 38.548 38.487 -0.023 0.000 1.460 53 N HN 0.625 nan 8.380 nan 0.000 0.534 54 T N -2.273 112.249 114.554 -0.053 0.000 2.810 54 T HA 0.184 4.534 4.350 0.000 0.000 0.277 54 T C 1.523 176.193 174.700 -0.050 0.000 0.973 54 T CA -0.703 61.394 62.100 -0.004 0.000 0.949 54 T CB 0.184 69.074 68.868 0.036 0.000 1.075 54 T HN 0.190 nan 8.240 nan 0.000 0.537 55 F N 0.748 120.635 119.950 -0.105 0.000 2.293 55 F HA 0.051 4.578 4.527 0.000 0.000 0.300 55 F C 1.477 177.208 175.800 -0.114 0.000 1.086 55 F CA 0.983 58.905 58.000 -0.130 0.000 1.375 55 F CB -0.775 38.194 39.000 -0.051 0.000 1.045 55 F HN 0.562 nan 8.300 nan 0.000 0.516 56 D N 0.184 119.874 120.400 -1.184 0.000 2.328 56 D HA 0.073 4.713 4.640 0.000 0.000 0.221 56 D C 0.107 176.133 176.300 -0.457 0.000 1.072 56 D CA -0.005 53.354 54.000 -1.069 0.000 0.850 56 D CB 0.004 40.116 40.800 -1.146 0.000 0.922 56 D HN 0.401 nan 8.370 nan 0.000 0.516 57 K N -0.252 119.950 120.400 -0.330 0.000 2.349 57 K HA 0.375 4.696 4.320 0.000 0.000 0.243 57 K C -0.382 176.125 176.600 -0.156 0.000 1.058 57 K CA -0.916 55.258 56.287 -0.188 0.000 0.871 57 K CB 1.625 34.043 32.500 -0.137 0.000 1.337 57 K HN -0.097 nan 8.250 nan 0.000 0.469 58 S N 0.331 115.992 115.700 -0.065 0.000 2.576 58 S HA 0.125 4.595 4.470 0.000 0.000 0.276 58 S C -0.469 174.146 174.600 0.026 0.000 1.339 58 S CA -0.419 57.796 58.200 0.025 0.000 1.039 58 S CB 0.008 63.245 63.200 0.063 0.000 0.902 58 S HN 0.311 nan 8.310 nan 0.000 0.516 59 Y N 2.703 122.988 120.300 -0.024 0.000 2.683 59 Y HA 0.221 4.771 4.550 0.000 0.000 0.340 59 Y C 1.238 177.150 175.900 0.021 0.000 1.245 59 Y CA 0.476 58.565 58.100 -0.019 0.000 1.485 59 Y CB 0.444 38.878 38.460 -0.044 0.000 1.328 59 Y HN 0.589 nan 8.280 nan 0.000 0.603 60 R N 1.299 121.900 120.500 0.169 0.000 2.637 60 R HA 0.288 4.628 4.340 0.000 0.000 0.291 60 R C -0.758 175.626 176.300 0.139 0.000 0.963 60 R CA -1.449 54.727 56.100 0.127 0.000 0.901 60 R CB 1.289 31.634 30.300 0.074 0.000 1.160 60 R HN 0.427 nan 8.270 nan 0.000 0.457 61 K N 1.562 122.030 120.400 0.113 0.000 2.364 61 K HA -0.132 4.188 4.320 0.000 0.000 0.265 61 K C 0.329 176.988 176.600 0.098 0.000 1.189 61 K CA 0.623 56.968 56.287 0.096 0.000 1.224 61 K CB -0.019 32.516 32.500 0.059 0.000 0.813 61 K HN 0.584 nan 8.250 nan 0.000 0.490 62 S N 3.714 119.492 115.700 0.130 0.000 2.381 62 S HA -0.333 4.137 4.470 0.000 0.000 0.230 62 S C 1.804 176.461 174.600 0.094 0.000 1.052 62 S CA 1.675 59.971 58.200 0.160 0.000 1.068 62 S CB -0.454 62.901 63.200 0.260 0.000 0.918 62 S HN 0.810 nan 8.310 nan 0.000 0.448 63 A N 1.314 124.145 122.820 0.018 0.000 1.948 63 A HA -0.249 4.071 4.320 0.000 0.000 0.220 63 A C 2.029 179.633 177.584 0.034 0.000 1.177 63 A CA 2.184 54.216 52.037 -0.008 0.000 0.636 63 A CB -0.608 18.365 19.000 -0.045 0.000 0.815 63 A HN 0.565 nan 8.150 nan 0.000 0.449 64 K N -0.458 119.969 120.400 0.045 0.000 2.026 64 K HA -0.111 4.209 4.320 0.000 0.000 0.208 64 K C 2.213 178.857 176.600 0.074 0.000 1.048 64 K CA 1.625 57.944 56.287 0.053 0.000 0.929 64 K CB -0.260 32.269 32.500 0.049 0.000 0.713 64 K HN 0.386 nan 8.250 nan 0.000 0.439 65 S N 0.365 116.117 115.700 0.087 0.000 2.370 65 S HA -0.116 4.354 4.470 0.000 0.000 0.226 65 S C 1.901 176.576 174.600 0.124 0.000 1.033 65 S CA 1.353 59.614 58.200 0.102 0.000 1.011 65 S CB -0.115 63.148 63.200 0.106 0.000 0.852 65 S HN 0.164 nan 8.310 nan 0.000 0.457 66 V N 1.286 121.277 119.914 0.128 0.000 2.323 66 V HA -0.074 4.047 4.120 0.000 0.000 0.244 66 V C 2.650 178.826 176.094 0.137 0.000 1.041 66 V CA 1.819 64.208 62.300 0.147 0.000 1.025 66 V CB -1.457 30.455 31.823 0.148 0.000 0.656 66 V HN 0.567 nan 8.190 nan 0.000 0.451 67 G N -0.156 108.705 108.800 0.102 0.000 2.469 67 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 67 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 67 G C 1.396 176.364 174.900 0.113 0.000 1.136 67 G CA 1.460 46.615 45.100 0.092 0.000 0.759 67 G HN 0.622 nan 8.290 nan 0.000 0.562 68 N N -0.141 118.631 118.700 0.121 0.000 2.171 68 N HA 0.055 4.795 4.740 0.000 0.000 0.184 68 N C 2.173 177.806 175.510 0.205 0.000 1.021 68 N CA 0.544 53.674 53.050 0.134 0.000 0.854 68 N CB -0.096 38.464 38.487 0.122 0.000 0.994 68 N HN 0.279 nan 8.380 nan 0.000 0.426 69 I N 0.817 121.536 120.570 0.247 0.000 2.208 69 I HA -0.312 3.858 4.170 0.000 0.000 0.245 69 I C 2.438 178.781 176.117 0.377 0.000 1.097 69 I CA 1.169 62.680 61.300 0.352 0.000 1.363 69 I CB -0.157 37.996 38.000 0.256 0.000 1.051 69 I HN 0.283 nan 8.210 nan 0.000 0.413 70 M N 0.383 120.154 119.600 0.285 0.000 2.132 70 M HA -0.102 4.379 4.480 0.000 0.000 0.263 70 M C 2.037 178.490 176.300 0.255 0.000 1.065 70 M CA 2.170 57.629 55.300 0.265 0.000 1.122 70 M CB -0.293 32.417 32.600 0.184 0.000 1.365 70 M HN 0.223 nan 8.290 nan 0.000 0.411 71 G N -0.363 108.559 108.800 0.204 0.000 2.551 71 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 71 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 71 G C 1.142 176.152 174.900 0.182 0.000 1.137 71 G CA 0.439 45.653 45.100 0.190 0.000 0.798 71 G HN 0.436 nan 8.290 nan 0.000 0.536 72 N N -0.533 118.178 118.700 0.019 0.000 2.482 72 N HA 0.161 4.901 4.740 0.000 0.000 0.179 72 N C 1.195 176.301 175.510 -0.674 0.000 1.039 72 N CA 0.513 53.284 53.050 -0.466 0.000 0.884 72 N CB 0.097 38.108 38.487 -0.794 0.000 1.113 72 N HN 0.386 nan 8.380 nan 0.000 0.440 73 F N -1.119 119.013 119.950 0.303 0.000 2.640 73 F HA 0.251 4.779 4.527 0.000 0.000 0.285 73 F C 0.341 176.503 175.800 0.603 0.000 1.031 73 F CA -0.296 57.910 58.000 0.344 0.000 1.240 73 F CB 0.503 39.663 39.000 0.266 0.000 1.011 73 F HN -0.084 nan 8.300 nan 0.000 0.656 74 H N 2.350 121.776 119.070 0.593 0.000 2.685 74 H HA 0.352 4.908 4.556 0.000 0.000 0.307 74 H C -2.410 173.049 175.328 0.218 0.000 1.017 74 H CA -2.936 53.365 56.048 0.421 0.000 1.237 74 H CB 1.462 31.433 29.762 0.348 0.000 1.409 74 H HN -0.230 nan 8.280 nan 0.000 0.488 75 P HA 0.073 nan 4.420 nan 0.000 0.249 75 P C -0.483 176.382 177.300 -0.726 0.000 1.593 75 P CA 0.417 63.134 63.100 -0.637 0.000 0.896 75 P CB -0.002 31.196 31.700 -0.836 0.000 1.581 76 H N -1.371 117.578 119.070 -0.202 0.000 2.995 76 H HA 0.498 5.054 4.556 0.000 0.000 0.305 76 H C 0.722 176.078 175.328 0.046 0.000 1.510 76 H CA -0.989 55.010 56.048 -0.082 0.000 1.376 76 H CB 0.677 30.384 29.762 -0.092 0.000 1.918 76 H HN -0.060 nan 8.280 nan 0.000 0.709 77 G N 0.251 109.179 108.800 0.213 0.000 2.483 77 G HA2 -0.032 3.928 3.960 0.000 0.000 0.248 77 G HA3 -0.032 3.928 3.960 0.000 0.000 0.248 77 G C 0.672 175.680 174.900 0.180 0.000 1.248 77 G CA -0.149 45.043 45.100 0.152 0.000 0.838 77 G HN 0.676 nan 8.290 nan 0.000 0.566 78 D N 0.953 121.438 120.400 0.140 0.000 2.158 78 D HA -0.258 4.382 4.640 0.000 0.000 0.197 78 D C 2.396 178.803 176.300 0.178 0.000 0.995 78 D CA 1.785 55.873 54.000 0.147 0.000 0.846 78 D CB -0.746 40.109 40.800 0.092 0.000 0.941 78 D HN 0.449 nan 8.370 nan 0.000 0.456 79 S N 0.440 116.235 115.700 0.157 0.000 2.359 79 S HA -0.196 4.274 4.470 0.000 0.000 0.224 79 S C 2.175 176.887 174.600 0.187 0.000 1.035 79 S CA 1.565 59.873 58.200 0.180 0.000 1.018 79 S CB -0.760 62.521 63.200 0.136 0.000 0.876 79 S HN 0.268 nan 8.310 nan 0.000 0.448 80 S N 2.389 118.190 115.700 0.168 0.000 2.353 80 S HA 0.018 4.488 4.470 0.000 0.000 0.222 80 S C 1.868 176.552 174.600 0.139 0.000 1.035 80 S CA 1.592 59.882 58.200 0.149 0.000 1.025 80 S CB -0.673 62.632 63.200 0.174 0.000 0.902 80 S HN 0.551 nan 8.310 nan 0.000 0.440 81 I N 0.075 120.754 120.570 0.182 0.000 2.127 81 I HA -0.240 3.931 4.170 0.000 0.000 0.241 81 I C 2.356 178.556 176.117 0.138 0.000 1.075 81 I CA 1.721 63.102 61.300 0.135 0.000 1.334 81 I CB -0.455 37.659 38.000 0.189 0.000 1.040 81 I HN 0.266 nan 8.210 nan 0.000 0.405 82 Y N 1.947 122.288 120.300 0.069 0.000 2.200 82 Y HA -0.271 4.279 4.550 0.000 0.000 0.290 82 Y C 2.183 178.115 175.900 0.053 0.000 1.137 82 Y CA 1.674 59.812 58.100 0.063 0.000 1.163 82 Y CB -0.351 38.154 38.460 0.075 0.000 0.988 82 Y HN 0.202 nan 8.280 nan 0.000 0.518 83 D N -0.028 120.376 120.400 0.007 0.000 2.117 83 D HA -0.142 4.499 4.640 0.000 0.000 0.198 83 D C 2.308 178.536 176.300 -0.121 0.000 0.982 83 D CA 1.432 55.377 54.000 -0.092 0.000 0.828 83 D CB -0.624 40.190 40.800 0.024 0.000 0.967 83 D HN 0.449 nan 8.370 nan 0.000 0.464 84 A N 0.795 123.578 122.820 -0.063 0.000 1.940 84 A HA -0.183 4.137 4.320 0.000 0.000 0.219 84 A C 2.202 179.721 177.584 -0.107 0.000 1.176 84 A CA 1.565 53.558 52.037 -0.073 0.000 0.631 84 A CB -0.601 18.367 19.000 -0.054 0.000 0.814 84 A HN 0.215 nan 8.150 nan 0.000 0.446 85 M N -0.549 118.978 119.600 -0.122 0.000 2.067 85 M HA -0.133 4.348 4.480 0.000 0.000 0.260 85 M C 2.000 178.185 176.300 -0.192 0.000 1.069 85 M CA 1.933 57.157 55.300 -0.127 0.000 1.117 85 M CB -0.256 32.298 32.600 -0.077 0.000 1.334 85 M HN 0.200 nan 8.290 nan 0.000 0.407 86 V N 0.527 120.237 119.914 -0.341 0.000 2.324 86 V HA -0.347 3.773 4.120 0.000 0.000 0.250 86 V C 2.474 178.443 176.094 -0.208 0.000 1.060 86 V CA 2.398 64.515 62.300 -0.305 0.000 1.042 86 V CB -0.943 30.644 31.823 -0.393 0.000 0.650 86 V HN 0.541 nan 8.190 nan 0.000 0.450 87 R N -0.544 119.843 120.500 -0.189 0.000 2.081 87 R HA -0.137 4.203 4.340 0.000 0.000 0.235 87 R C 2.273 178.458 176.300 -0.192 0.000 1.131 87 R CA 1.782 57.768 56.100 -0.189 0.000 0.960 87 R CB -0.248 29.971 30.300 -0.135 0.000 0.856 87 R HN 0.435 nan 8.270 nan 0.000 0.436 88 M N 0.388 119.904 119.600 -0.141 0.000 2.539 88 M HA -0.102 4.379 4.480 0.000 0.000 0.261 88 M C 1.652 177.883 176.300 -0.115 0.000 1.069 88 M CA 1.490 56.723 55.300 -0.112 0.000 1.081 88 M CB 0.095 32.647 32.600 -0.080 0.000 1.412 88 M HN 0.169 nan 8.290 nan 0.000 0.482 89 S N -1.054 114.564 115.700 -0.136 0.000 2.597 89 S HA 0.126 4.596 4.470 0.000 0.000 0.224 89 S C 0.340 174.827 174.600 -0.189 0.000 0.955 89 S CA -0.522 57.614 58.200 -0.107 0.000 0.933 89 S CB 0.022 63.193 63.200 -0.048 0.000 0.788 89 S HN 0.445 nan 8.310 nan 0.000 0.488 90 Q N 2.301 121.880 119.800 -0.367 0.000 2.462 90 Q HA 0.314 4.654 4.340 0.000 0.000 0.247 90 Q C 0.745 176.388 176.000 -0.595 0.000 1.044 90 Q CA -0.404 54.925 55.803 -0.790 0.000 0.803 90 Q CB 0.906 28.789 28.738 -1.425 0.000 1.190 90 Q HN 0.762 nan 8.270 nan 0.000 0.507 91 N N 1.245 119.808 118.700 -0.229 0.000 2.247 91 N HA -0.248 4.492 4.740 0.000 0.000 0.189 91 N C 1.254 176.829 175.510 0.109 0.000 1.009 91 N CA 1.487 54.541 53.050 0.006 0.000 0.872 91 N CB -0.151 38.422 38.487 0.143 0.000 0.980 91 N HN 0.745 nan 8.380 nan 0.000 0.436 92 W N 0.727 122.071 121.300 0.074 0.000 2.584 92 W HA 0.277 4.937 4.660 0.000 0.000 0.264 92 W C 1.534 178.148 176.519 0.159 0.000 1.264 92 W CA -0.090 57.315 57.345 0.099 0.000 1.306 92 W CB 0.219 29.713 29.460 0.057 0.000 1.110 92 W HN -0.120 nan 8.180 nan 0.000 0.606 93 K N 0.488 120.700 120.400 -0.314 0.000 2.168 93 K HA 0.082 4.402 4.320 0.000 0.000 0.201 93 K C -0.184 176.468 176.600 0.086 0.000 1.049 93 K CA 0.518 56.749 56.287 -0.093 0.000 0.974 93 K CB -0.296 32.017 32.500 -0.312 0.000 0.792 93 K HN 0.043 nan 8.250 nan 0.000 0.463 94 N N 0.889 119.562 118.700 -0.045 0.000 2.430 94 N HA 0.115 4.855 4.740 0.000 0.000 0.292 94 N C 0.444 175.957 175.510 0.005 0.000 1.051 94 N CA -0.329 52.719 53.050 -0.003 0.000 0.917 94 N CB 1.753 40.211 38.487 -0.048 0.000 1.164 94 N HN 0.026 nan 8.380 nan 0.000 0.484 95 R N 1.427 121.925 120.500 -0.003 0.000 2.081 95 R HA -0.025 4.315 4.340 0.000 0.000 0.235 95 R C -0.413 175.866 176.300 -0.034 0.000 1.131 95 R CA 1.445 57.532 56.100 -0.021 0.000 0.960 95 R CB 0.181 30.447 30.300 -0.057 0.000 0.856 95 R HN 0.576 nan 8.270 nan 0.000 0.436 96 E N 0.672 120.843 120.200 -0.048 0.000 2.207 96 E HA 0.244 4.594 4.350 0.000 0.000 0.250 96 E C -1.020 175.540 176.600 -0.067 0.000 0.890 96 E CA -0.363 55.987 56.400 -0.082 0.000 0.749 96 E CB 1.414 31.010 29.700 -0.173 0.000 1.193 96 E HN 0.208 nan 8.360 nan 0.000 0.423 97 I N 3.968 124.503 120.570 -0.059 0.000 2.815 97 I HA -0.141 4.029 4.170 0.000 0.000 0.291 97 I C 0.443 176.529 176.117 -0.051 0.000 1.209 97 I CA 0.858 62.125 61.300 -0.055 0.000 1.431 97 I CB 0.639 38.616 38.000 -0.039 0.000 1.351 97 I HN 0.728 nan 8.210 nan 0.000 0.585 98 L N 6.980 128.177 121.223 -0.042 0.000 2.920 98 L HA 0.273 4.613 4.340 0.000 0.000 0.257 98 L C -0.508 176.348 176.870 -0.023 0.000 1.150 98 L CA 0.067 54.890 54.840 -0.029 0.000 0.959 98 L CB 0.766 42.814 42.059 -0.018 0.000 1.321 98 L HN 0.292 nan 8.230 nan 0.000 0.555 99 V N 0.886 120.786 119.914 -0.024 0.000 2.638 99 V HA 0.250 4.370 4.120 0.000 0.000 0.306 99 V C -0.712 175.391 176.094 0.016 0.000 1.052 99 V CA -0.690 61.605 62.300 -0.008 0.000 0.885 99 V CB 2.299 34.114 31.823 -0.013 0.000 0.999 99 V HN 0.194 nan 8.190 nan 0.000 0.424 100 E N 5.291 125.515 120.200 0.039 0.000 2.175 100 E HA 0.692 5.042 4.350 0.000 0.000 0.278 100 E C -0.681 176.049 176.600 0.215 0.000 0.969 100 E CA -0.650 55.818 56.400 0.113 0.000 0.796 100 E CB 2.527 32.302 29.700 0.125 0.000 1.104 100 E HN 0.578 nan 8.360 nan 0.000 0.395 101 M N 2.445 122.183 119.600 0.230 0.000 2.602 101 M HA 0.321 4.801 4.480 0.000 0.000 0.312 101 M C -1.499 174.960 176.300 0.264 0.000 1.181 101 M CA -0.548 54.903 55.300 0.252 0.000 0.910 101 M CB 2.226 34.927 32.600 0.168 0.000 1.723 101 M HN 0.654 nan 8.290 nan 0.000 0.459 102 H N 2.178 121.292 119.070 0.072 0.000 2.587 102 H HA 0.669 5.225 4.556 0.000 0.000 0.325 102 H C -0.210 175.127 175.328 0.016 0.000 1.012 102 H CA -0.153 55.848 56.048 -0.079 0.000 1.213 102 H CB 1.401 30.959 29.762 -0.339 0.000 1.431 102 H HN 0.970 nan 8.280 nan 0.000 0.492 103 G N 2.742 111.602 108.800 0.100 0.000 2.334 103 G HA2 -0.229 3.731 3.960 0.000 0.000 0.315 103 G HA3 -0.229 3.731 3.960 0.000 0.000 0.315 103 G C -1.272 173.676 174.900 0.080 0.000 1.284 103 G CA -1.159 43.986 45.100 0.075 0.000 0.985 103 G HN 0.590 nan 8.290 nan 0.000 0.504 104 N N 1.172 119.906 118.700 0.056 0.000 2.416 104 N HA 0.226 4.967 4.740 0.000 0.000 0.265 104 N C 0.613 176.190 175.510 0.113 0.000 1.195 104 N CA 0.211 53.296 53.050 0.059 0.000 0.943 104 N CB 0.162 38.650 38.487 0.003 0.000 1.115 104 N HN 0.733 nan 8.380 nan 0.000 0.481 105 N N 3.331 122.118 118.700 0.145 0.000 2.535 105 N HA 0.262 5.002 4.740 0.000 0.000 0.294 105 N C 0.498 176.150 175.510 0.237 0.000 1.408 105 N CA -0.035 53.112 53.050 0.161 0.000 0.927 105 N CB -0.191 38.378 38.487 0.137 0.000 1.276 105 N HN 0.650 nan 8.380 nan 0.000 0.505 106 G N 0.046 108.970 108.800 0.207 0.000 2.725 106 G HA2 0.052 4.013 3.960 0.000 0.000 0.220 106 G HA3 0.052 4.013 3.960 0.000 0.000 0.220 106 G C -0.624 174.393 174.900 0.196 0.000 1.357 106 G CA -0.113 45.132 45.100 0.242 0.000 0.866 106 G HN 1.488 nan 8.290 nan 0.000 0.548 107 S N -2.500 113.193 115.700 -0.012 0.000 2.655 107 S HA 0.600 5.070 4.470 0.000 0.000 0.266 107 S C 1.098 175.191 174.600 -0.845 0.000 1.149 107 S CA 0.295 58.114 58.200 -0.635 0.000 0.818 107 S CB 0.736 63.727 63.200 -0.348 0.000 1.130 107 S HN 1.055 nan 8.310 nan 0.000 0.476 108 M N 0.953 119.905 119.600 -1.081 0.000 2.229 108 M HA 0.005 4.486 4.480 0.000 0.000 0.264 108 M C 2.023 178.129 176.300 -0.323 0.000 1.063 108 M CA 2.176 57.037 55.300 -0.733 0.000 1.114 108 M CB -1.344 30.909 32.600 -0.578 0.000 1.387 108 M HN 0.969 nan 8.290 nan 0.000 0.420 109 D N -0.010 120.236 120.400 -0.256 0.000 2.358 109 D HA 0.318 4.958 4.640 0.000 0.000 0.241 109 D C 1.489 177.734 176.300 -0.091 0.000 1.094 109 D CA 0.644 54.560 54.000 -0.140 0.000 0.907 109 D CB -0.900 39.831 40.800 -0.115 0.000 0.893 109 D HN 0.633 nan 8.370 nan 0.000 0.528 110 G N 1.308 110.056 108.800 -0.087 0.000 2.179 110 G HA2 -0.205 3.756 3.960 0.000 0.000 0.257 110 G HA3 -0.205 3.756 3.960 0.000 0.000 0.257 110 G C -0.054 174.852 174.900 0.010 0.000 1.010 110 G CA 0.366 45.460 45.100 -0.010 0.000 0.736 110 G HN 0.812 nan 8.290 nan 0.000 0.513 111 D N 0.269 120.665 120.400 -0.007 0.000 2.382 111 D HA 0.474 5.114 4.640 0.000 0.000 0.240 111 D C -2.173 174.154 176.300 0.044 0.000 1.146 111 D CA -1.698 52.307 54.000 0.009 0.000 0.897 111 D CB 0.073 40.866 40.800 -0.012 0.000 1.197 111 D HN 0.178 nan 8.370 nan 0.000 0.432 112 P HA 0.203 nan 4.420 nan 0.000 0.271 112 P C -2.419 174.928 177.300 0.078 0.000 1.226 112 P CA -0.903 62.235 63.100 0.064 0.000 0.765 112 P CB -0.120 31.612 31.700 0.053 0.000 0.835 113 P HA 0.117 nan 4.420 nan 0.000 0.269 113 P C -0.301 177.093 177.300 0.157 0.000 1.215 113 P CA -0.124 63.056 63.100 0.133 0.000 0.780 113 P CB 0.434 32.215 31.700 0.134 0.000 0.898 114 A N 2.415 125.320 122.820 0.141 0.000 2.462 114 A HA 0.451 4.771 4.320 0.000 0.000 0.243 114 A C 0.651 178.427 177.584 0.320 0.000 1.076 114 A CA 0.014 52.128 52.037 0.127 0.000 0.773 114 A CB -0.527 18.476 19.000 0.005 0.000 1.010 114 A HN 0.645 nan 8.150 nan 0.000 0.493 115 A N 2.672 125.684 122.820 0.319 0.000 2.547 115 A HA 0.305 4.625 4.320 0.000 0.000 0.233 115 A C 1.461 179.019 177.584 -0.043 0.000 1.067 115 A CA 0.504 52.643 52.037 0.171 0.000 0.763 115 A CB -0.383 18.727 19.000 0.183 0.000 1.007 115 A HN 1.506 nan 8.150 nan 0.000 0.506 116 M N 1.843 121.055 119.600 -0.648 0.000 2.426 116 M HA -0.179 4.301 4.480 0.000 0.000 0.261 116 M C 1.611 177.781 176.300 -0.217 0.000 1.068 116 M CA 2.229 57.113 55.300 -0.693 0.000 1.066 116 M CB -0.586 31.475 32.600 -0.898 0.000 1.399 116 M HN 0.793 nan 8.290 nan 0.000 0.449 117 R N -0.504 119.874 120.500 -0.204 0.000 2.323 117 R HA -0.027 4.313 4.340 0.000 0.000 0.198 117 R C 0.141 176.260 176.300 -0.303 0.000 0.988 117 R CA 0.803 56.748 56.100 -0.258 0.000 1.041 117 R CB -0.323 29.762 30.300 -0.359 0.000 0.926 117 R HN 0.491 nan 8.270 nan 0.000 0.476 118 Y N 0.551 120.847 120.300 -0.005 0.000 2.701 118 Y HA 0.117 4.668 4.550 0.000 0.000 0.275 118 Y C 1.374 177.311 175.900 0.061 0.000 1.133 118 Y CA 0.500 58.617 58.100 0.029 0.000 1.241 118 Y CB 0.322 38.804 38.460 0.038 0.000 1.389 118 Y HN 0.086 nan 8.280 nan 0.000 0.486 119 T N -0.438 114.275 114.554 0.266 0.000 2.788 119 T HA 0.501 4.852 4.350 0.000 0.000 0.280 119 T C -0.276 174.554 174.700 0.216 0.000 0.984 119 T CA -0.644 61.607 62.100 0.252 0.000 0.972 119 T CB 1.738 70.802 68.868 0.327 0.000 1.039 119 T HN 0.100 nan 8.240 nan 0.000 0.530 120 E N -0.741 119.602 120.200 0.238 0.000 2.356 120 E HA 0.609 4.959 4.350 0.000 0.000 0.275 120 E C -1.165 175.627 176.600 0.320 0.000 0.904 120 E CA -1.275 55.273 56.400 0.247 0.000 0.757 120 E CB 2.449 32.290 29.700 0.235 0.000 1.232 120 E HN 0.952 nan 8.360 nan 0.000 0.442 121 A N 1.941 124.945 122.820 0.308 0.000 2.566 121 A HA 0.886 5.206 4.320 0.000 0.000 0.292 121 A C -1.051 176.586 177.584 0.089 0.000 1.112 121 A CA -0.748 51.443 52.037 0.257 0.000 0.707 121 A CB 1.917 21.020 19.000 0.172 0.000 1.302 121 A HN 0.710 nan 8.150 nan 0.000 0.409 122 R N 0.164 120.629 120.500 -0.057 0.000 2.747 122 R HA 0.667 5.007 4.340 0.000 0.000 0.272 122 R C -1.713 174.537 176.300 -0.082 0.000 1.032 122 R CA -0.917 55.093 56.100 -0.149 0.000 0.896 122 R CB 0.491 30.561 30.300 -0.383 0.000 1.253 122 R HN 0.540 nan 8.270 nan 0.000 0.461 123 L N 1.897 123.092 121.223 -0.046 0.000 2.436 123 L HA 0.269 4.609 4.340 0.000 0.000 0.265 123 L C 0.858 177.742 176.870 0.024 0.000 1.168 123 L CA -0.442 54.396 54.840 -0.003 0.000 0.815 123 L CB 1.472 43.540 42.059 0.015 0.000 1.109 123 L HN 0.924 nan 8.230 nan 0.000 0.462 124 S N 0.305 116.014 115.700 0.015 0.000 2.661 124 S HA 0.093 4.563 4.470 0.000 0.000 0.265 124 S C 0.784 175.369 174.600 -0.025 0.000 1.225 124 S CA -0.455 57.754 58.200 0.015 0.000 0.986 124 S CB 1.408 64.593 63.200 -0.026 0.000 1.008 124 S HN 0.733 nan 8.310 nan 0.000 0.565 125 E N -0.162 119.933 120.200 -0.174 0.000 2.047 125 E HA -0.085 4.265 4.350 0.000 0.000 0.191 125 E C 1.814 178.327 176.600 -0.145 0.000 0.987 125 E CA 0.917 57.032 56.400 -0.475 0.000 0.799 125 E CB -0.207 29.069 29.700 -0.706 0.000 0.752 125 E HN 0.728 nan 8.360 nan 0.000 0.449 126 I N 0.494 120.898 120.570 -0.278 0.000 2.454 126 I HA -0.231 3.939 4.170 0.000 0.000 0.254 126 I C 2.178 178.246 176.117 -0.082 0.000 1.156 126 I CA 1.009 61.959 61.300 -0.584 0.000 1.433 126 I CB -0.140 37.181 38.000 -1.131 0.000 1.082 126 I HN 0.223 nan 8.210 nan 0.000 0.432 127 A N 0.541 123.345 122.820 -0.027 0.000 1.933 127 A HA -0.163 4.157 4.320 0.000 0.000 0.218 127 A C 2.337 179.967 177.584 0.075 0.000 1.175 127 A CA 1.643 53.714 52.037 0.055 0.000 0.628 127 A CB -1.419 17.590 19.000 0.016 0.000 0.814 127 A HN 0.503 nan 8.150 nan 0.000 0.444 128 G N -1.816 107.018 108.800 0.057 0.000 2.462 128 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 128 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 128 G C 1.401 176.282 174.900 -0.031 0.000 1.121 128 G CA 1.182 46.289 45.100 0.012 0.000 0.758 128 G HN 0.594 nan 8.290 nan 0.000 0.559 129 Y N 0.289 120.619 120.300 0.051 0.000 2.242 129 Y HA 0.072 4.622 4.550 0.000 0.000 0.291 129 Y C 2.750 178.717 175.900 0.111 0.000 1.137 129 Y CA 0.648 58.819 58.100 0.118 0.000 1.181 129 Y CB -0.100 38.459 38.460 0.166 0.000 0.989 129 Y HN 0.077 nan 8.280 nan 0.000 0.527 130 L N -0.682 120.663 121.223 0.205 0.000 2.131 130 L HA -0.233 4.107 4.340 0.000 0.000 0.210 130 L C 1.664 178.544 176.870 0.015 0.000 1.092 130 L CA 1.216 56.068 54.840 0.021 0.000 0.759 130 L CB -0.445 41.581 42.059 -0.054 0.000 0.903 130 L HN 0.292 nan 8.230 nan 0.000 0.435 131 L N -0.916 120.320 121.223 0.021 0.000 2.591 131 L HA 0.031 4.371 4.340 0.000 0.000 0.228 131 L C 1.250 178.113 176.870 -0.011 0.000 1.133 131 L CA -0.099 54.747 54.840 0.010 0.000 0.880 131 L CB -0.129 41.936 42.059 0.010 0.000 1.033 131 L HN 0.247 nan 8.230 nan 0.000 0.450 132 Q N 1.331 121.112 119.800 -0.031 0.000 2.247 132 Q HA -0.123 4.217 4.340 0.000 0.000 0.288 132 Q C -0.260 175.711 176.000 -0.047 0.000 1.079 132 Q CA 0.553 56.316 55.803 -0.067 0.000 0.932 132 Q CB 0.319 29.004 28.738 -0.088 0.000 1.133 132 Q HN 0.226 nan 8.270 nan 0.000 0.377 133 D N 2.501 122.864 120.400 -0.061 0.000 3.059 133 D HA -0.256 4.384 4.640 0.000 0.000 0.208 133 D C 0.539 176.784 176.300 -0.092 0.000 1.079 133 D CA 0.980 54.931 54.000 -0.081 0.000 0.986 133 D CB -1.373 39.381 40.800 -0.078 0.000 1.090 133 D HN 0.765 nan 8.370 nan 0.000 0.428 134 I N 1.003 121.550 120.570 -0.038 0.000 2.454 134 I HA -0.225 3.945 4.170 0.000 0.000 0.254 134 I C 2.017 178.127 176.117 -0.013 0.000 1.156 134 I CA 1.594 62.910 61.300 0.026 0.000 1.433 134 I CB 0.248 38.321 38.000 0.122 0.000 1.082 134 I HN 0.018 nan 8.210 nan 0.000 0.432 135 E N 1.255 121.398 120.200 -0.094 0.000 2.476 135 E HA -0.108 4.242 4.350 0.000 0.000 0.191 135 E C 0.554 176.893 176.600 -0.435 0.000 1.064 135 E CA 0.300 56.587 56.400 -0.187 0.000 0.866 135 E CB -0.272 29.360 29.700 -0.113 0.000 0.952 135 E HN 0.442 nan 8.360 nan 0.000 0.492 136 K N 1.631 121.707 120.400 -0.540 0.000 2.814 136 K HA 0.181 4.501 4.320 0.000 0.000 0.213 136 K C -0.563 175.502 176.600 -0.893 0.000 1.113 136 K CA -0.297 55.287 56.287 -1.172 0.000 1.145 136 K CB 0.148 32.208 32.500 -0.734 0.000 0.948 136 K HN -0.029 nan 8.250 nan 0.000 0.464 137 K N 0.722 120.798 120.400 -0.539 0.000 3.689 137 K HA -0.170 4.151 4.320 0.000 0.000 0.276 137 K C 0.145 176.661 176.600 -0.140 0.000 0.932 137 K CA 1.019 57.152 56.287 -0.256 0.000 0.758 137 K CB -1.786 30.620 32.500 -0.157 0.000 1.500 137 K HN 0.493 nan 8.250 nan 0.000 0.448 138 T N -3.397 111.094 114.554 -0.106 0.000 3.085 138 T HA 0.382 4.732 4.350 0.000 0.000 0.264 138 T C 0.262 174.919 174.700 -0.071 0.000 1.019 138 T CA -0.337 61.704 62.100 -0.099 0.000 0.910 138 T CB 0.831 69.626 68.868 -0.122 0.000 1.059 138 T HN 0.097 nan 8.240 nan 0.000 0.542 139 V N 1.866 121.776 119.914 -0.007 0.000 2.971 139 V HA 0.396 4.516 4.120 0.000 0.000 0.281 139 V C -2.839 173.296 176.094 0.069 0.000 1.470 139 V CA -1.846 60.460 62.300 0.010 0.000 0.966 139 V CB 2.667 34.487 31.823 -0.004 0.000 1.156 139 V HN 0.094 nan 8.190 nan 0.000 0.441 140 P HA 0.356 nan 4.420 nan 0.000 0.271 140 P C -1.148 176.122 177.300 -0.050 0.000 1.226 140 P CA 0.222 63.336 63.100 0.023 0.000 0.765 140 P CB 0.030 31.730 31.700 -0.000 0.000 0.835 141 F N 2.009 121.883 119.950 -0.126 0.000 2.425 141 F HA 0.651 5.178 4.527 0.000 0.000 0.331 141 F C 0.749 176.446 175.800 -0.171 0.000 1.085 141 F CA -0.168 57.723 58.000 -0.183 0.000 1.028 141 F CB 1.530 40.392 39.000 -0.230 0.000 1.177 141 F HN 0.321 nan 8.300 nan 0.000 0.487 142 A N 2.118 124.894 122.820 -0.074 0.000 2.486 142 A HA 0.697 5.017 4.320 0.000 0.000 0.289 142 A C -1.884 175.670 177.584 -0.050 0.000 1.176 142 A CA -0.730 51.285 52.037 -0.038 0.000 0.757 142 A CB 0.561 19.578 19.000 0.028 0.000 1.337 142 A HN 0.769 nan 8.150 nan 0.000 0.423 143 W N 1.088 122.436 121.300 0.080 0.000 2.251 143 W HA 0.396 5.056 4.660 0.000 0.000 0.329 143 W C 1.061 177.613 176.519 0.055 0.000 1.234 143 W CA 0.201 57.586 57.345 0.067 0.000 1.228 143 W CB 0.813 30.298 29.460 0.041 0.000 1.135 143 W HN 0.931 nan 8.180 nan 0.000 0.576 144 N N 0.704 119.577 118.700 0.288 0.000 2.294 144 N HA 0.108 4.849 4.740 0.000 0.000 0.248 144 N C 0.892 176.418 175.510 0.027 0.000 1.300 144 N CA -0.483 52.609 53.050 0.070 0.000 0.925 144 N CB 0.361 38.708 38.487 -0.233 0.000 1.188 144 N HN 0.486 nan 8.380 nan 0.000 0.512 145 F N -1.820 118.214 119.950 0.140 0.000 2.171 145 F HA 0.012 4.539 4.527 0.000 0.000 0.300 145 F C 1.540 177.367 175.800 0.044 0.000 1.090 145 F CA 0.694 58.743 58.000 0.081 0.000 1.293 145 F CB -0.739 38.290 39.000 0.048 0.000 1.013 145 F HN 0.319 nan 8.300 nan 0.000 0.486 146 D N 0.334 120.588 120.400 -0.245 0.000 2.218 146 D HA -0.166 4.475 4.640 0.000 0.000 0.204 146 D C 0.402 176.658 176.300 -0.074 0.000 0.976 146 D CA 1.588 55.536 54.000 -0.086 0.000 0.853 146 D CB -0.576 40.087 40.800 -0.229 0.000 0.939 146 D HN 0.375 nan 8.370 nan 0.000 0.481 147 D N -0.816 119.544 120.400 -0.067 0.000 2.699 147 D HA -0.155 4.485 4.640 0.000 0.000 0.239 147 D C 0.662 176.874 176.300 -0.146 0.000 1.136 147 D CA 1.144 55.041 54.000 -0.171 0.000 0.668 147 D CB -1.291 39.275 40.800 -0.389 0.000 1.060 147 D HN 0.423 nan 8.370 nan 0.000 0.429 148 T N -3.171 111.432 114.554 0.082 0.000 3.004 148 T HA 0.289 4.639 4.350 0.000 0.000 0.266 148 T C 0.377 175.248 174.700 0.284 0.000 0.986 148 T CA -0.021 62.147 62.100 0.113 0.000 0.902 148 T CB 1.718 70.576 68.868 -0.016 0.000 1.118 148 T HN 0.326 nan 8.240 nan 0.000 0.522 149 E N 0.046 120.479 120.200 0.389 0.000 2.401 149 E HA 0.417 4.767 4.350 0.000 0.000 0.280 149 E C -1.824 174.869 176.600 0.154 0.000 1.039 149 E CA -0.850 55.682 56.400 0.219 0.000 0.814 149 E CB 1.552 31.291 29.700 0.066 0.000 1.275 149 E HN 0.066 nan 8.360 nan 0.000 0.448 150 K N 1.537 121.957 120.400 0.033 0.000 2.156 150 K HA 0.396 4.716 4.320 0.000 0.000 0.250 150 K C -0.824 175.986 176.600 0.350 0.000 0.955 150 K CA -0.710 55.589 56.287 0.020 0.000 0.855 150 K CB 1.947 34.309 32.500 -0.231 0.000 1.101 150 K HN 0.446 nan 8.250 nan 0.000 0.434 151 E N 2.495 122.769 120.200 0.122 0.000 2.317 151 E HA 0.390 4.740 4.350 0.000 0.000 0.270 151 E C -2.723 173.208 176.600 -1.116 0.000 0.885 151 E CA -2.424 53.733 56.400 -0.406 0.000 0.760 151 E CB 2.368 32.004 29.700 -0.107 0.000 1.227 151 E HN 0.165 nan 8.360 nan 0.000 0.434 152 P HA 0.099 nan 4.420 nan 0.000 0.279 152 P C 0.390 177.273 177.300 -0.694 0.000 1.239 152 P CA -0.119 62.118 63.100 -1.438 0.000 0.789 152 P CB 1.037 32.061 31.700 -1.128 0.000 0.933 153 T N -0.619 113.649 114.554 -0.477 0.000 3.054 153 T HA 0.158 4.509 4.350 0.000 0.000 0.259 153 T C 0.604 175.160 174.700 -0.240 0.000 1.092 153 T CA 0.336 62.277 62.100 -0.266 0.000 1.121 153 T CB -0.109 68.670 68.868 -0.149 0.000 0.912 153 T HN 0.283 nan 8.240 nan 0.000 0.489 154 V N 0.409 120.168 119.914 -0.258 0.000 3.120 154 V HA 0.565 4.685 4.120 0.000 0.000 0.303 154 V C -1.653 174.333 176.094 -0.181 0.000 1.238 154 V CA -1.518 60.654 62.300 -0.212 0.000 1.008 154 V CB 2.277 33.981 31.823 -0.199 0.000 1.064 154 V HN 0.395 nan 8.190 nan 0.000 0.434 155 L N 5.157 126.296 121.223 -0.139 0.000 2.360 155 L HA 0.496 4.836 4.340 0.000 0.000 0.271 155 L C -1.648 175.251 176.870 0.049 0.000 1.057 155 L CA -1.745 53.051 54.840 -0.074 0.000 0.803 155 L CB 1.472 43.483 42.059 -0.081 0.000 1.207 155 L HN 0.439 nan 8.230 nan 0.000 0.445 156 P HA -0.219 nan 4.420 nan 0.000 0.216 156 P C 0.222 177.573 177.300 0.086 0.000 1.150 156 P CA 1.402 64.524 63.100 0.037 0.000 0.843 156 P CB 0.103 31.792 31.700 -0.017 0.000 0.787 157 A N -1.610 121.235 122.820 0.041 0.000 2.060 157 A HA -0.088 4.232 4.320 0.000 0.000 0.267 157 A C 1.333 178.972 177.584 0.090 0.000 1.378 157 A CA 0.434 52.469 52.037 -0.003 0.000 0.733 157 A CB -1.868 17.151 19.000 0.031 0.000 1.188 157 A HN 0.331 nan 8.150 nan 0.000 0.311 158 A N 1.262 124.163 122.820 0.136 0.000 2.167 158 A HA 0.452 4.772 4.320 0.000 0.000 0.214 158 A C 0.677 178.502 177.584 0.403 0.000 1.151 158 A CA 1.455 53.658 52.037 0.277 0.000 0.735 158 A CB -0.357 18.870 19.000 0.377 0.000 0.802 158 A HN 2.004 nan 8.150 nan 0.000 0.467 159 F N -3.312 116.737 119.950 0.164 0.000 2.654 159 F HA 0.747 5.274 4.527 0.000 0.000 0.334 159 F C -3.229 172.531 175.800 -0.067 0.000 1.078 159 F CA -3.807 54.231 58.000 0.063 0.000 0.986 159 F CB 0.542 39.499 39.000 -0.071 0.000 1.362 159 F HN -0.291 nan 8.300 nan 0.000 0.498 160 P HA 0.236 nan 4.420 nan 0.000 0.232 160 P C -0.179 176.852 177.300 -0.449 0.000 1.814 160 P CA 0.025 62.607 63.100 -0.863 0.000 1.085 160 P CB 0.366 31.441 31.700 -1.043 0.000 1.901 161 N N 2.235 120.602 118.700 -0.554 0.000 2.205 161 N HA -0.165 4.575 4.740 0.000 0.000 0.186 161 N C 1.425 176.820 175.510 -0.192 0.000 1.015 161 N CA 1.050 53.889 53.050 -0.352 0.000 0.862 161 N CB -0.585 37.627 38.487 -0.460 0.000 0.986 161 N HN 0.201 nan 8.380 nan 0.000 0.429 162 L N 0.085 121.173 121.223 -0.224 0.000 1.970 162 L HA -0.186 4.154 4.340 0.000 0.000 0.212 162 L C 2.019 178.797 176.870 -0.154 0.000 1.071 162 L CA 1.514 56.254 54.840 -0.166 0.000 0.751 162 L CB -0.509 41.449 42.059 -0.169 0.000 0.889 162 L HN 0.310 nan 8.230 nan 0.000 0.432 163 L N -1.322 119.766 121.223 -0.225 0.000 2.056 163 L HA -0.201 4.139 4.340 0.000 0.000 0.207 163 L C 2.486 179.267 176.870 -0.149 0.000 1.078 163 L CA 0.698 55.355 54.840 -0.305 0.000 0.749 163 L CB -0.387 41.407 42.059 -0.441 0.000 0.901 163 L HN 0.132 nan 8.230 nan 0.000 0.433 164 V N 0.354 120.222 119.914 -0.077 0.000 2.214 164 V HA -0.302 3.818 4.120 0.000 0.000 0.245 164 V C 2.051 178.152 176.094 0.011 0.000 1.047 164 V CA 2.083 64.390 62.300 0.011 0.000 0.998 164 V CB -0.500 31.378 31.823 0.092 0.000 0.633 164 V HN 0.504 nan 8.190 nan 0.000 0.446 165 N N -0.294 118.414 118.700 0.014 0.000 2.457 165 N HA 0.109 4.849 4.740 0.000 0.000 0.180 165 N C 1.027 176.545 175.510 0.014 0.000 1.050 165 N CA 0.986 54.040 53.050 0.007 0.000 0.906 165 N CB 0.172 38.666 38.487 0.011 0.000 0.968 165 N HN 0.609 nan 8.380 nan 0.000 0.445 166 G N 0.335 109.140 108.800 0.009 0.000 2.645 166 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 166 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 166 G C -0.514 174.411 174.900 0.041 0.000 1.322 166 G CA 0.109 45.232 45.100 0.038 0.000 0.898 166 G HN 0.527 nan 8.290 nan 0.000 0.573 167 S N -1.723 114.024 115.700 0.079 0.000 2.580 167 S HA 0.804 5.274 4.470 0.000 0.000 0.281 167 S C -0.641 174.011 174.600 0.087 0.000 1.129 167 S CA 1.097 59.333 58.200 0.060 0.000 0.862 167 S CB 1.228 64.436 63.200 0.013 0.000 1.090 167 S HN 2.613 nan 8.310 nan 0.000 0.451 168 T N -0.206 114.389 114.554 0.067 0.000 3.097 168 T HA 0.731 5.081 4.350 0.000 0.000 0.332 168 T C 0.010 174.727 174.700 0.029 0.000 1.269 168 T CA -0.062 62.072 62.100 0.057 0.000 1.076 168 T CB 0.955 69.871 68.868 0.080 0.000 1.209 168 T HN 2.009 nan 8.240 nan 0.000 0.474 169 G N 2.126 110.938 108.800 0.020 0.000 2.885 169 G HA2 0.280 4.240 3.960 0.000 0.000 0.233 169 G HA3 0.280 4.240 3.960 0.000 0.000 0.233 169 G C -0.745 174.172 174.900 0.028 0.000 2.964 169 G CA -0.728 44.386 45.100 0.024 0.000 0.824 169 G HN 0.967 nan 8.290 nan 0.000 0.441 170 I N 1.997 122.581 120.570 0.024 0.000 2.529 170 I HA 0.428 4.598 4.170 0.000 0.000 0.284 170 I C 0.583 176.719 176.117 0.032 0.000 1.088 170 I CA -0.603 60.718 61.300 0.035 0.000 1.062 170 I CB 1.876 39.898 38.000 0.037 0.000 1.218 170 I HN 0.336 nan 8.210 nan 0.000 0.442 171 S N 4.642 120.370 115.700 0.048 0.000 3.831 171 S HA 0.827 5.297 4.470 0.000 0.000 0.222 171 S C -0.034 174.595 174.600 0.047 0.000 1.036 171 S CA -0.628 57.586 58.200 0.023 0.000 1.519 171 S CB 1.278 64.487 63.200 0.015 0.000 1.039 171 S HN 0.574 nan 8.310 nan 0.000 0.690 172 A N -0.470 122.375 122.820 0.041 0.000 2.273 172 A HA 0.720 5.041 4.320 0.000 0.000 0.315 172 A C 0.978 178.650 177.584 0.145 0.000 1.256 172 A CA -0.084 52.005 52.037 0.087 0.000 0.851 172 A CB -0.315 18.680 19.000 -0.008 0.000 1.172 172 A HN 2.203 nan 8.150 nan 0.000 0.508 173 G N 1.504 110.348 108.800 0.074 0.000 2.579 173 G HA2 -0.268 3.693 3.960 0.000 0.000 0.222 173 G HA3 -0.268 3.693 3.960 0.000 0.000 0.222 173 G C 0.102 174.790 174.900 -0.353 0.000 1.201 173 G CA 0.572 45.583 45.100 -0.147 0.000 0.710 173 G HN 0.985 nan 8.290 nan 0.000 0.516 174 Y N 0.960 121.275 120.300 0.025 0.000 2.549 174 Y HA 0.786 5.336 4.550 0.000 0.000 0.339 174 Y C 0.506 176.412 175.900 0.010 0.000 1.053 174 Y CA -0.702 57.408 58.100 0.016 0.000 1.105 174 Y CB 1.925 40.390 38.460 0.009 0.000 1.258 174 Y HN 0.629 nan 8.280 nan 0.000 0.478 175 A N 0.412 123.336 122.820 0.173 0.000 2.435 175 A HA 0.826 5.146 4.320 0.000 0.000 0.296 175 A C -1.067 176.571 177.584 0.090 0.000 1.147 175 A CA -0.791 51.306 52.037 0.101 0.000 0.775 175 A CB 1.903 20.939 19.000 0.060 0.000 1.340 175 A HN 0.600 nan 8.150 nan 0.000 0.427 176 T N 0.101 114.690 114.554 0.058 0.000 2.921 176 T HA 0.580 4.930 4.350 0.000 0.000 0.297 176 T C -2.022 172.708 174.700 0.050 0.000 1.013 176 T CA -0.281 61.851 62.100 0.055 0.000 0.990 176 T CB 0.826 69.716 68.868 0.037 0.000 1.023 176 T HN 0.586 nan 8.240 nan 0.000 0.447 177 D N 3.368 123.803 120.400 0.059 0.000 2.686 177 D HA 0.521 5.161 4.640 0.000 0.000 0.249 177 D C -0.740 175.647 176.300 0.145 0.000 1.260 177 D CA -0.206 53.834 54.000 0.068 0.000 0.910 177 D CB 1.158 41.919 40.800 -0.065 0.000 1.323 177 D HN 0.452 nan 8.370 nan 0.000 0.561 178 I N 3.558 124.243 120.570 0.192 0.000 2.466 178 I HA 0.415 4.586 4.170 0.000 0.000 0.289 178 I C -2.370 173.882 176.117 0.225 0.000 1.026 178 I CA -2.258 59.172 61.300 0.217 0.000 1.078 178 I CB 2.182 40.262 38.000 0.133 0.000 1.249 178 I HN 0.071 nan 8.210 nan 0.000 0.429 179 P HA 0.372 nan 4.420 nan 0.000 0.281 179 P C -2.675 174.518 177.300 -0.178 0.000 1.249 179 P CA -2.071 60.901 63.100 -0.213 0.000 0.810 179 P CB 0.062 31.319 31.700 -0.738 0.000 1.008 180 P HA 0.240 nan 4.420 nan 0.000 0.272 180 P C -0.782 176.334 177.300 -0.307 0.000 1.223 180 P CA 0.384 63.337 63.100 -0.245 0.000 0.784 180 P CB 0.275 31.781 31.700 -0.323 0.000 0.923 181 H N -0.428 118.501 119.070 -0.235 0.000 2.797 181 H HA 0.286 4.842 4.556 0.000 0.000 0.372 181 H C 0.213 175.460 175.328 -0.135 0.000 1.168 181 H CA -0.785 55.153 56.048 -0.184 0.000 1.163 181 H CB 0.884 30.574 29.762 -0.120 0.000 1.778 181 H HN 0.289 nan 8.280 nan 0.000 0.551 182 N N 3.018 121.714 118.700 -0.007 0.000 2.427 182 N HA -0.080 4.661 4.740 0.000 0.000 0.269 182 N C 1.370 176.876 175.510 -0.007 0.000 1.235 182 N CA 0.164 53.202 53.050 -0.021 0.000 0.934 182 N CB 0.422 38.894 38.487 -0.025 0.000 1.121 182 N HN 0.669 nan 8.380 nan 0.000 0.480 183 L N 4.394 125.597 121.223 -0.033 0.000 2.030 183 L HA -0.351 3.990 4.340 0.000 0.000 0.222 183 L C 1.989 178.843 176.870 -0.027 0.000 1.082 183 L CA 2.386 57.197 54.840 -0.048 0.000 0.785 183 L CB -0.544 41.444 42.059 -0.119 0.000 0.895 183 L HN 0.693 nan 8.230 nan 0.000 0.439 184 A N -0.438 122.370 122.820 -0.019 0.000 1.883 184 A HA -0.274 4.046 4.320 0.000 0.000 0.217 184 A C 1.951 179.545 177.584 0.018 0.000 1.186 184 A CA 2.002 54.038 52.037 -0.002 0.000 0.624 184 A CB -0.666 18.335 19.000 0.002 0.000 0.822 184 A HN 0.674 nan 8.150 nan 0.000 0.444 185 E N -0.379 119.838 120.200 0.029 0.000 2.038 185 E HA -0.155 4.196 4.350 0.000 0.000 0.195 185 E C 2.022 178.645 176.600 0.038 0.000 1.000 185 E CA 1.439 57.874 56.400 0.058 0.000 0.803 185 E CB -0.456 29.284 29.700 0.065 0.000 0.750 185 E HN 0.385 nan 8.360 nan 0.000 0.448 186 V N 2.014 121.931 119.914 0.005 0.000 2.332 186 V HA -0.284 3.837 4.120 0.000 0.000 0.248 186 V C 2.338 178.398 176.094 -0.056 0.000 1.055 186 V CA 1.590 63.859 62.300 -0.051 0.000 1.038 186 V CB -0.492 31.277 31.823 -0.090 0.000 0.651 186 V HN 0.291 nan 8.190 nan 0.000 0.450 187 I N 0.054 120.606 120.570 -0.029 0.000 2.163 187 I HA -0.257 3.913 4.170 0.000 0.000 0.243 187 I C 2.368 178.469 176.117 -0.027 0.000 1.085 187 I CA 1.839 63.132 61.300 -0.012 0.000 1.347 187 I CB -0.715 37.291 38.000 0.010 0.000 1.044 187 I HN 0.342 nan 8.210 nan 0.000 0.408 188 D N 1.189 121.572 120.400 -0.028 0.000 2.133 188 D HA -0.181 4.459 4.640 0.000 0.000 0.195 188 D C 2.217 178.353 176.300 -0.273 0.000 0.997 188 D CA 1.693 55.637 54.000 -0.093 0.000 0.840 188 D CB -0.182 40.641 40.800 0.038 0.000 0.947 188 D HN 0.371 nan 8.370 nan 0.000 0.452 189 A N 1.009 123.732 122.820 -0.161 0.000 1.877 189 A HA -0.051 4.269 4.320 0.000 0.000 0.216 189 A C 2.347 179.875 177.584 -0.095 0.000 1.186 189 A CA 2.441 54.377 52.037 -0.167 0.000 0.620 189 A CB -0.875 18.092 19.000 -0.056 0.000 0.822 189 A HN 0.241 nan 8.150 nan 0.000 0.443 190 A N -0.448 122.343 122.820 -0.049 0.000 1.883 190 A HA -0.057 4.263 4.320 0.000 0.000 0.217 190 A C 2.245 179.842 177.584 0.023 0.000 1.186 190 A CA 2.015 54.066 52.037 0.023 0.000 0.624 190 A CB -1.110 17.935 19.000 0.076 0.000 0.822 190 A HN 0.463 nan 8.150 nan 0.000 0.444 191 V N -1.442 118.462 119.914 -0.017 0.000 2.287 191 V HA -0.311 3.809 4.120 0.000 0.000 0.248 191 V C 2.355 178.407 176.094 -0.070 0.000 1.053 191 V CA 2.244 64.521 62.300 -0.038 0.000 1.027 191 V CB -1.162 30.628 31.823 -0.055 0.000 0.646 191 V HN 0.688 nan 8.190 nan 0.000 0.447 192 Y N -0.085 120.063 120.300 -0.255 0.000 2.128 192 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 192 Y C 2.601 178.465 175.900 -0.060 0.000 1.154 192 Y CA 2.168 60.149 58.100 -0.197 0.000 1.149 192 Y CB -0.239 37.963 38.460 -0.430 0.000 0.976 192 Y HN 0.107 nan 8.280 nan 0.000 0.505 193 M N -0.756 118.958 119.600 0.190 0.000 2.279 193 M HA -0.206 4.274 4.480 0.000 0.000 0.264 193 M C 1.908 178.195 176.300 -0.022 0.000 1.062 193 M CA 1.536 56.919 55.300 0.138 0.000 1.099 193 M CB -0.286 32.375 32.600 0.102 0.000 1.394 193 M HN 0.398 nan 8.290 nan 0.000 0.426 194 I N 0.013 120.544 120.570 -0.066 0.000 2.179 194 I HA -0.339 3.832 4.170 0.000 0.000 0.242 194 I C 1.909 177.838 176.117 -0.314 0.000 1.088 194 I CA 1.290 62.503 61.300 -0.144 0.000 1.357 194 I CB -0.491 37.486 38.000 -0.037 0.000 1.051 194 I HN 0.243 nan 8.210 nan 0.000 0.409 195 D N -0.140 120.035 120.400 -0.375 0.000 2.077 195 D HA -0.128 4.512 4.640 0.000 0.000 0.196 195 D C 0.785 176.658 176.300 -0.712 0.000 0.986 195 D CA 1.482 55.118 54.000 -0.607 0.000 0.829 195 D CB -0.413 39.884 40.800 -0.838 0.000 0.983 195 D HN 0.471 nan 8.370 nan 0.000 0.453 196 H N -0.102 118.765 119.070 -0.339 0.000 2.628 196 H HA 0.224 4.780 4.556 0.000 0.000 0.250 196 H C -1.723 173.570 175.328 -0.058 0.000 1.442 196 H CA -1.518 54.412 56.048 -0.197 0.000 1.282 196 H CB 1.278 30.906 29.762 -0.225 0.000 1.487 196 H HN -0.001 nan 8.280 nan 0.000 0.544 197 P HA -0.157 nan 4.420 nan 0.000 0.218 197 P C 1.176 178.504 177.300 0.048 0.000 1.148 197 P CA 1.337 64.430 63.100 -0.012 0.000 0.822 197 P CB 0.230 31.889 31.700 -0.069 0.000 0.784 198 T N -3.294 111.301 114.554 0.069 0.000 3.324 198 T HA 0.432 4.782 4.350 0.000 0.000 0.250 198 T C 0.784 175.548 174.700 0.106 0.000 1.059 198 T CA -0.350 61.791 62.100 0.070 0.000 0.951 198 T CB -0.909 67.991 68.868 0.053 0.000 1.030 198 T HN 0.065 nan 8.240 nan 0.000 0.576 199 A N 1.435 124.357 122.820 0.171 0.000 2.572 199 A HA 0.453 4.773 4.320 0.000 0.000 0.256 199 A C 0.977 178.615 177.584 0.090 0.000 1.041 199 A CA 0.077 52.239 52.037 0.208 0.000 0.790 199 A CB -0.780 18.391 19.000 0.286 0.000 0.947 199 A HN 0.869 nan 8.150 nan 0.000 0.518 200 K N 2.728 123.162 120.400 0.057 0.000 2.258 200 K HA 0.418 4.738 4.320 0.000 0.000 0.264 200 K C 1.085 177.688 176.600 0.005 0.000 1.007 200 K CA 0.254 56.555 56.287 0.024 0.000 0.941 200 K CB 0.076 32.583 32.500 0.012 0.000 0.966 200 K HN 0.672 nan 8.250 nan 0.000 0.480 201 I N 1.645 122.219 120.570 0.008 0.000 2.208 201 I HA -0.306 3.865 4.170 0.000 0.000 0.245 201 I C 2.877 178.997 176.117 0.004 0.000 1.097 201 I CA 2.492 63.799 61.300 0.012 0.000 1.363 201 I CB -0.557 37.461 38.000 0.030 0.000 1.051 201 I HN 0.928 nan 8.210 nan 0.000 0.413 202 D N 1.125 121.519 120.400 -0.011 0.000 2.106 202 D HA -0.306 4.334 4.640 0.000 0.000 0.191 202 D C 2.382 178.646 176.300 -0.060 0.000 0.997 202 D CA 2.715 56.698 54.000 -0.028 0.000 0.834 202 D CB -0.743 40.038 40.800 -0.032 0.000 0.956 202 D HN 0.447 nan 8.370 nan 0.000 0.448 203 K N -0.028 120.319 120.400 -0.089 0.000 2.097 203 K HA 0.157 4.477 4.320 0.000 0.000 0.206 203 K C 2.423 178.935 176.600 -0.147 0.000 1.049 203 K CA 1.210 57.398 56.287 -0.165 0.000 0.933 203 K CB -0.968 31.401 32.500 -0.217 0.000 0.717 203 K HN 0.566 nan 8.250 nan 0.000 0.442 204 L N 0.079 121.259 121.223 -0.072 0.000 2.012 204 L HA -0.221 4.119 4.340 0.000 0.000 0.210 204 L C 2.986 179.902 176.870 0.077 0.000 1.073 204 L CA 1.492 56.352 54.840 0.033 0.000 0.748 204 L CB -0.545 41.510 42.059 -0.006 0.000 0.891 204 L HN 0.376 nan 8.230 nan 0.000 0.431 205 M N -0.337 119.287 119.600 0.040 0.000 2.195 205 M HA -0.240 4.240 4.480 0.000 0.000 0.260 205 M C 2.611 178.904 176.300 -0.013 0.000 1.066 205 M CA 2.290 57.631 55.300 0.069 0.000 1.089 205 M CB -1.288 31.347 32.600 0.058 0.000 1.377 205 M HN 0.466 nan 8.290 nan 0.000 0.411 206 E N 0.559 120.677 120.200 -0.136 0.000 2.085 206 E HA -0.192 4.158 4.350 0.000 0.000 0.194 206 E C 1.607 177.980 176.600 -0.378 0.000 0.994 206 E CA 1.825 58.039 56.400 -0.311 0.000 0.801 206 E CB -1.163 28.235 29.700 -0.504 0.000 0.743 206 E HN 0.601 nan 8.360 nan 0.000 0.453 207 F N -0.747 119.164 119.950 -0.065 0.000 2.147 207 F HA 0.281 4.809 4.527 0.000 0.000 0.291 207 F C 1.522 177.317 175.800 -0.010 0.000 1.093 207 F CA 0.321 58.300 58.000 -0.035 0.000 1.263 207 F CB 0.257 39.234 39.000 -0.040 0.000 1.036 207 F HN 0.077 nan 8.300 nan 0.000 0.481 208 L N 3.330 124.672 121.223 0.199 0.000 2.287 208 L HA 0.384 4.724 4.340 0.000 0.000 0.280 208 L C -2.848 174.145 176.870 0.205 0.000 1.055 208 L CA -1.583 53.346 54.840 0.148 0.000 0.863 208 L CB 0.883 42.977 42.059 0.059 0.000 1.245 208 L HN -0.175 nan 8.230 nan 0.000 0.432 209 P HA 0.407 nan 4.420 nan 0.000 0.306 209 P C -0.294 177.078 177.300 0.119 0.000 1.415 209 P CA -0.105 63.082 63.100 0.145 0.000 0.959 209 P CB 1.834 33.557 31.700 0.039 0.000 1.003 210 G N 5.048 113.907 108.800 0.098 0.000 2.992 210 G HA2 -0.181 3.779 3.960 0.000 0.000 0.340 210 G HA3 -0.181 3.779 3.960 0.000 0.000 0.340 210 G C -2.853 172.001 174.900 -0.077 0.000 1.539 210 G CA -0.924 44.168 45.100 -0.014 0.000 0.997 210 G HN 0.349 nan 8.290 nan 0.000 0.561 211 P HA 0.383 nan 4.420 nan 0.000 0.279 211 P C -0.575 176.305 177.300 -0.700 0.000 1.282 211 P CA -0.149 62.392 63.100 -0.931 0.000 0.788 211 P CB 0.703 31.710 31.700 -1.154 0.000 1.139 212 D N -0.146 119.789 120.400 -0.775 0.000 2.346 212 D HA 0.287 4.928 4.640 0.000 0.000 0.255 212 D C -1.253 174.737 176.300 -0.516 0.000 1.276 212 D CA -0.459 53.262 54.000 -0.465 0.000 0.941 212 D CB -0.321 40.333 40.800 -0.244 0.000 1.199 212 D HN -0.030 nan 8.370 nan 0.000 0.537 213 F N 2.908 122.692 119.950 -0.276 0.000 2.471 213 F HA 0.274 4.801 4.527 0.000 0.000 0.353 213 F C -1.007 174.719 175.800 -0.123 0.000 1.113 213 F CA -1.824 55.989 58.000 -0.313 0.000 1.262 213 F CB 0.671 39.493 39.000 -0.296 0.000 1.146 213 F HN 0.271 nan 8.300 nan 0.000 0.578 214 P HA -0.118 nan 4.420 nan 0.000 0.220 214 P C 1.164 178.581 177.300 0.196 0.000 1.148 214 P CA 1.513 64.703 63.100 0.150 0.000 0.803 214 P CB -0.166 31.655 31.700 0.203 0.000 0.782 215 T N -4.494 110.218 114.554 0.263 0.000 3.148 215 T HA 0.347 4.697 4.350 0.000 0.000 0.253 215 T C 1.368 176.155 174.700 0.145 0.000 1.134 215 T CA 0.303 62.531 62.100 0.212 0.000 1.051 215 T CB -0.875 68.130 68.868 0.230 0.000 0.959 215 T HN 0.278 nan 8.240 nan 0.000 0.525 216 G N 2.201 111.089 108.800 0.147 0.000 2.565 216 G HA2 0.122 4.082 3.960 0.000 0.000 0.295 216 G HA3 0.122 4.082 3.960 0.000 0.000 0.295 216 G C 0.404 175.371 174.900 0.112 0.000 1.165 216 G CA 0.836 46.001 45.100 0.109 0.000 0.977 216 G HN 1.848 nan 8.290 nan 0.000 0.546 217 A N -2.179 120.686 122.820 0.076 0.000 6.581 217 A HA 0.141 4.461 4.320 0.000 0.000 0.228 217 A C 0.016 177.634 177.584 0.057 0.000 2.346 217 A CA 1.075 53.148 52.037 0.060 0.000 0.681 217 A CB -1.290 17.730 19.000 0.034 0.000 0.930 217 A HN 2.065 nan 8.150 nan 0.000 0.360 218 I N -0.313 120.280 120.570 0.039 0.000 2.474 218 I HA 0.594 4.764 4.170 0.000 0.000 0.294 218 I C -0.205 175.924 176.117 0.020 0.000 1.005 218 I CA -0.427 60.887 61.300 0.024 0.000 1.113 218 I CB 1.655 39.655 38.000 0.000 0.000 1.289 218 I HN 0.520 nan 8.210 nan 0.000 0.436 219 I N 5.313 125.902 120.570 0.031 0.000 2.418 219 I HA 0.451 4.621 4.170 0.000 0.000 0.287 219 I C 0.061 176.186 176.117 0.013 0.000 1.008 219 I CA -0.322 61.006 61.300 0.047 0.000 1.104 219 I CB 1.758 39.815 38.000 0.094 0.000 1.264 219 I HN 0.673 nan 8.210 nan 0.000 0.438 220 Q N 3.765 123.568 119.800 0.005 0.000 2.333 220 Q HA 0.702 5.042 4.340 0.000 0.000 0.267 220 Q C 0.129 176.128 176.000 -0.002 0.000 1.012 220 Q CA -0.342 55.451 55.803 -0.016 0.000 0.824 220 Q CB 1.985 30.697 28.738 -0.043 0.000 1.290 220 Q HN 1.064 nan 8.270 nan 0.000 0.449 221 G N 1.058 109.848 108.800 -0.018 0.000 2.419 221 G HA2 -0.074 3.886 3.960 0.000 0.000 0.228 221 G HA3 -0.074 3.886 3.960 0.000 0.000 0.228 221 G C 0.507 175.373 174.900 -0.056 0.000 1.177 221 G CA 0.263 45.349 45.100 -0.023 0.000 0.876 221 G HN 0.870 nan 8.290 nan 0.000 0.493 222 R N 0.058 120.521 120.500 -0.062 0.000 2.113 222 R HA -0.126 4.214 4.340 0.000 0.000 0.244 222 R C 2.450 178.687 176.300 -0.105 0.000 1.142 222 R CA 3.427 59.475 56.100 -0.087 0.000 0.953 222 R CB -0.508 29.753 30.300 -0.066 0.000 0.860 222 R HN 0.591 nan 8.270 nan 0.000 0.438 223 D N 0.230 120.583 120.400 -0.078 0.000 2.104 223 D HA -0.195 4.445 4.640 0.000 0.000 0.194 223 D C 1.814 178.054 176.300 -0.100 0.000 0.994 223 D CA 1.488 55.443 54.000 -0.076 0.000 0.830 223 D CB -0.487 40.282 40.800 -0.053 0.000 0.959 223 D HN 0.382 nan 8.370 nan 0.000 0.452 224 E N -0.067 120.078 120.200 -0.093 0.000 2.077 224 E HA -0.076 4.274 4.350 0.000 0.000 0.193 224 E C 2.469 178.928 176.600 -0.235 0.000 0.989 224 E CA 0.407 56.743 56.400 -0.107 0.000 0.800 224 E CB -0.268 29.410 29.700 -0.036 0.000 0.746 224 E HN 0.696 nan 8.360 nan 0.000 0.452 225 I N 1.243 121.639 120.570 -0.290 0.000 2.179 225 I HA -0.310 3.860 4.170 0.000 0.000 0.242 225 I C 2.856 178.598 176.117 -0.624 0.000 1.088 225 I CA 1.877 62.827 61.300 -0.584 0.000 1.357 225 I CB -0.628 37.071 38.000 -0.501 0.000 1.051 225 I HN 0.079 nan 8.210 nan 0.000 0.409 226 K N 1.228 121.429 120.400 -0.331 0.000 2.044 226 K HA -0.256 4.064 4.320 0.000 0.000 0.210 226 K C 2.118 178.629 176.600 -0.148 0.000 1.049 226 K CA 2.023 58.201 56.287 -0.182 0.000 0.927 226 K CB -0.911 31.531 32.500 -0.098 0.000 0.713 226 K HN 0.326 nan 8.250 nan 0.000 0.443 227 K N -0.287 120.016 120.400 -0.161 0.000 2.032 227 K HA -0.081 4.239 4.320 0.000 0.000 0.209 227 K C 2.473 178.992 176.600 -0.136 0.000 1.048 227 K CA 1.332 57.550 56.287 -0.114 0.000 0.927 227 K CB -0.414 32.030 32.500 -0.093 0.000 0.712 227 K HN 0.385 nan 8.250 nan 0.000 0.441 228 A N 0.617 123.261 122.820 -0.294 0.000 1.877 228 A HA -0.181 4.139 4.320 0.000 0.000 0.216 228 A C 1.986 179.518 177.584 -0.087 0.000 1.186 228 A CA 1.377 53.208 52.037 -0.343 0.000 0.620 228 A CB -0.884 17.445 19.000 -1.118 0.000 0.822 228 A HN 0.375 nan 8.150 nan 0.000 0.443 229 Y N -0.057 120.095 120.300 -0.246 0.000 2.333 229 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 229 Y C 2.415 178.270 175.900 -0.074 0.000 1.144 229 Y CA 1.312 59.337 58.100 -0.125 0.000 1.228 229 Y CB -0.746 37.654 38.460 -0.102 0.000 0.985 229 Y HN 0.561 nan 8.280 nan 0.000 0.542 230 E N 0.101 120.351 120.200 0.083 0.000 2.014 230 E HA -0.116 4.234 4.350 0.000 0.000 0.190 230 E C 2.268 178.887 176.600 0.030 0.000 0.980 230 E CA 2.394 58.818 56.400 0.040 0.000 0.807 230 E CB -0.359 29.349 29.700 0.013 0.000 0.770 230 E HN 0.360 nan 8.360 nan 0.000 0.451 231 T N -4.140 110.427 114.554 0.021 0.000 2.953 231 T HA 0.338 4.688 4.350 0.000 0.000 0.247 231 T C 1.596 176.322 174.700 0.044 0.000 1.029 231 T CA 0.987 63.103 62.100 0.026 0.000 1.144 231 T CB 0.331 69.210 68.868 0.018 0.000 0.870 231 T HN 0.382 nan 8.240 nan 0.000 0.446 232 G N 0.328 109.161 108.800 0.055 0.000 2.738 232 G HA2 -0.013 3.947 3.960 0.000 0.000 0.195 232 G HA3 -0.013 3.947 3.960 0.000 0.000 0.195 232 G C -0.164 174.813 174.900 0.128 0.000 1.001 232 G CA -0.318 44.840 45.100 0.096 0.000 0.759 232 G HN 0.667 nan 8.290 nan 0.000 0.494 233 K N -0.001 120.448 120.400 0.082 0.000 2.371 233 K HA 0.679 4.999 4.320 0.000 0.000 0.251 233 K C -0.184 176.452 176.600 0.060 0.000 0.934 233 K CA 0.083 56.433 56.287 0.105 0.000 0.798 233 K CB 2.329 34.875 32.500 0.077 0.000 1.204 233 K HN 0.716 nan 8.250 nan 0.000 0.427 234 G N -0.232 108.653 108.800 0.142 0.000 2.519 234 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 234 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 234 G C -1.874 173.176 174.900 0.250 0.000 1.507 234 G CA -0.851 44.315 45.100 0.110 0.000 0.806 234 G HN 0.586 nan 8.290 nan 0.000 0.523 235 R N -0.341 120.256 120.500 0.161 0.000 2.387 235 R HA 0.915 5.255 4.340 0.000 0.000 0.314 235 R C -1.002 175.406 176.300 0.180 0.000 0.958 235 R CA -0.609 55.593 56.100 0.170 0.000 0.846 235 R CB 1.779 32.127 30.300 0.081 0.000 1.147 235 R HN 1.146 nan 8.270 nan 0.000 0.447 236 V N 1.929 121.996 119.914 0.254 0.000 2.864 236 V HA 0.634 4.755 4.120 0.000 0.000 0.314 236 V C -0.385 175.796 176.094 0.144 0.000 1.073 236 V CA -0.931 61.500 62.300 0.218 0.000 0.956 236 V CB 2.415 34.462 31.823 0.373 0.000 1.023 236 V HN 0.683 nan 8.190 nan 0.000 0.435 237 V N 4.254 124.214 119.914 0.076 0.000 2.427 237 V HA 0.490 4.610 4.120 0.000 0.000 0.286 237 V C -0.457 175.646 176.094 0.015 0.000 1.034 237 V CA -0.285 62.031 62.300 0.028 0.000 0.893 237 V CB 1.938 33.746 31.823 -0.024 0.000 0.982 237 V HN 0.596 nan 8.190 nan 0.000 0.452 238 V N 6.426 126.338 119.914 -0.003 0.000 2.409 238 V HA 0.578 4.698 4.120 0.000 0.000 0.291 238 V C -0.084 175.993 176.094 -0.028 0.000 1.020 238 V CA -0.742 61.539 62.300 -0.032 0.000 0.848 238 V CB 1.629 33.386 31.823 -0.110 0.000 0.990 238 V HN 0.868 nan 8.190 nan 0.000 0.430 239 R N 3.536 124.020 120.500 -0.027 0.000 2.476 239 R HA 0.561 4.901 4.340 0.000 0.000 0.305 239 R C 0.131 176.485 176.300 0.090 0.000 0.965 239 R CA -0.264 55.831 56.100 -0.007 0.000 0.867 239 R CB 1.715 31.892 30.300 -0.206 0.000 1.176 239 R HN 0.826 nan 8.270 nan 0.000 0.447 240 S N 3.250 119.072 115.700 0.203 0.000 2.576 240 S HA 0.056 4.526 4.470 0.000 0.000 0.272 240 S C -0.100 174.606 174.600 0.176 0.000 1.352 240 S CA -0.596 57.698 58.200 0.156 0.000 1.021 240 S CB 0.985 64.257 63.200 0.119 0.000 0.887 240 S HN 0.663 nan 8.310 nan 0.000 0.542 241 K N 1.192 121.657 120.400 0.108 0.000 2.211 241 K HA 0.342 4.663 4.320 0.000 0.000 0.275 241 K C -0.379 176.273 176.600 0.086 0.000 1.024 241 K CA -0.387 55.957 56.287 0.095 0.000 0.887 241 K CB 0.620 33.158 32.500 0.063 0.000 1.084 241 K HN 0.886 nan 8.250 nan 0.000 0.463 242 T N -0.199 114.416 114.554 0.101 0.000 2.932 242 T HA 0.718 5.068 4.350 0.000 0.000 0.289 242 T C -0.292 174.441 174.700 0.055 0.000 1.039 242 T CA -0.786 61.359 62.100 0.075 0.000 1.024 242 T CB 1.793 70.717 68.868 0.093 0.000 1.090 242 T HN 0.622 nan 8.240 nan 0.000 0.496 243 E N 0.538 120.759 120.200 0.035 0.000 2.433 243 E HA 0.706 5.057 4.350 0.000 0.000 0.273 243 E C -1.095 175.516 176.600 0.020 0.000 0.950 243 E CA -0.979 55.437 56.400 0.027 0.000 0.796 243 E CB 1.234 30.947 29.700 0.020 0.000 1.330 243 E HN 1.209 nan 8.360 nan 0.000 0.455 244 I N -2.233 118.347 120.570 0.017 0.000 2.569 244 I HA 0.712 4.882 4.170 0.000 0.000 0.296 244 I C -0.273 175.848 176.117 0.007 0.000 1.028 244 I CA -1.173 60.134 61.300 0.011 0.000 1.082 244 I CB 2.113 40.121 38.000 0.014 0.000 1.264 244 I HN 0.526 nan 8.210 nan 0.000 0.429 245 E N 3.148 123.350 120.200 0.003 0.000 2.222 245 E HA 0.675 5.025 4.350 0.000 0.000 0.267 245 E C -0.669 175.931 176.600 0.000 0.000 0.884 245 E CA -1.100 55.301 56.400 0.002 0.000 0.764 245 E CB 1.907 31.606 29.700 -0.001 0.000 1.169 245 E HN 0.784 nan 8.360 nan 0.000 0.413 246 K N 0.804 121.204 120.400 0.001 0.000 2.156 246 K HA 0.724 5.044 4.320 0.000 0.000 0.271 246 K C -0.405 176.194 176.600 -0.002 0.000 0.995 246 K CA -0.292 55.995 56.287 -0.000 0.000 0.890 246 K CB 0.758 33.258 32.500 0.001 0.000 1.073 246 K HN 0.389 nan 8.250 nan 0.000 0.454 247 L N 0.942 122.164 121.223 -0.003 0.000 2.342 247 L HA 0.862 5.202 4.340 0.000 0.000 0.276 247 L C 0.790 177.657 176.870 -0.004 0.000 0.997 247 L CA -0.875 53.962 54.840 -0.004 0.000 0.838 247 L CB -0.184 41.872 42.059 -0.006 0.000 1.224 247 L HN 1.291 nan 8.230 nan 0.000 0.416 248 K N 1.959 122.356 120.400 -0.004 0.000 2.364 248 K HA 0.453 4.773 4.320 0.000 0.000 0.265 248 K C 1.364 177.961 176.600 -0.005 0.000 1.189 248 K CA 0.931 57.216 56.287 -0.004 0.000 1.224 248 K CB -0.877 31.621 32.500 -0.004 0.000 0.813 248 K HN 2.843 nan 8.250 nan 0.000 0.490 249 G N 1.079 109.877 108.800 -0.004 0.000 2.147 249 G HA2 0.365 4.325 3.960 0.000 0.000 0.128 249 G HA3 0.365 4.325 3.960 0.000 0.000 0.128 249 G C 1.145 176.042 174.900 -0.005 0.000 1.026 249 G CA 0.545 45.642 45.100 -0.005 0.000 0.693 249 G HN 2.300 nan 8.290 nan 0.000 0.499 250 G N -0.625 108.172 108.800 -0.005 0.000 2.225 250 G HA2 -0.230 3.731 3.960 0.000 0.000 0.264 250 G HA3 -0.230 3.731 3.960 0.000 0.000 0.264 250 G C 0.085 174.981 174.900 -0.006 0.000 1.060 250 G CA 1.132 46.229 45.100 -0.005 0.000 0.833 250 G HN 0.877 nan 8.290 nan 0.000 0.498 251 K N 0.015 120.411 120.400 -0.006 0.000 2.259 251 K HA 0.702 5.022 4.320 0.000 0.000 0.252 251 K C 0.033 176.629 176.600 -0.007 0.000 0.936 251 K CA 0.123 56.405 56.287 -0.008 0.000 0.810 251 K CB 1.574 34.069 32.500 -0.009 0.000 1.143 251 K HN 0.426 nan 8.250 nan 0.000 0.427 252 E N 2.076 122.272 120.200 -0.008 0.000 2.199 252 E HA 0.253 4.603 4.350 0.000 0.000 0.269 252 E C -1.305 175.289 176.600 -0.009 0.000 0.899 252 E CA -0.799 55.597 56.400 -0.006 0.000 0.772 252 E CB 1.993 31.691 29.700 -0.004 0.000 1.155 252 E HN 0.577 nan 8.360 nan 0.000 0.408 253 Q N 1.118 120.914 119.800 -0.007 0.000 2.337 253 Q HA 0.605 4.945 4.340 0.000 0.000 0.266 253 Q C -0.950 175.044 176.000 -0.010 0.000 1.023 253 Q CA -0.633 55.164 55.803 -0.010 0.000 0.829 253 Q CB 1.527 30.259 28.738 -0.009 0.000 1.306 253 Q HN 0.696 nan 8.270 nan 0.000 0.449 254 I N 3.703 124.263 120.570 -0.016 0.000 2.336 254 I HA 0.334 4.504 4.170 0.000 0.000 0.292 254 I C -0.731 175.374 176.117 -0.020 0.000 0.991 254 I CA -0.647 60.641 61.300 -0.020 0.000 1.227 254 I CB 1.549 39.527 38.000 -0.037 0.000 1.366 254 I HN 0.360 nan 8.210 nan 0.000 0.466 255 V N 8.134 128.040 119.914 -0.012 0.000 2.604 255 V HA 0.512 4.632 4.120 0.000 0.000 0.305 255 V C -0.257 175.835 176.094 -0.004 0.000 1.043 255 V CA -0.509 61.785 62.300 -0.009 0.000 0.888 255 V CB 2.521 34.343 31.823 -0.002 0.000 0.995 255 V HN 0.455 nan 8.190 nan 0.000 0.429 256 I N 3.640 124.206 120.570 -0.006 0.000 2.498 256 I HA 0.472 4.642 4.170 0.000 0.000 0.290 256 I C 0.479 176.600 176.117 0.006 0.000 1.032 256 I CA -0.203 61.098 61.300 0.002 0.000 1.073 256 I CB 2.392 40.385 38.000 -0.012 0.000 1.251 256 I HN 0.759 nan 8.210 nan 0.000 0.426 257 T N 0.072 114.637 114.554 0.019 0.000 3.209 257 T HA 0.442 4.792 4.350 0.000 0.000 0.295 257 T C 0.004 174.719 174.700 0.025 0.000 0.977 257 T CA -0.321 61.789 62.100 0.017 0.000 0.922 257 T CB -0.034 68.846 68.868 0.019 0.000 1.152 257 T HN 0.581 nan 8.240 nan 0.000 0.527 258 E N 1.235 121.454 120.200 0.031 0.000 2.388 258 E HA 0.500 4.850 4.350 0.000 0.000 0.289 258 E C -1.055 175.569 176.600 0.040 0.000 0.944 258 E CA -0.872 55.551 56.400 0.040 0.000 0.792 258 E CB 2.442 32.172 29.700 0.050 0.000 1.239 258 E HN 0.517 nan 8.360 nan 0.000 0.412 259 I N -1.885 118.704 120.570 0.032 0.000 3.133 259 I HA 0.754 4.924 4.170 0.000 0.000 0.311 259 I C -2.654 173.470 176.117 0.013 0.000 1.072 259 I CA -2.979 58.336 61.300 0.024 0.000 1.015 259 I CB 1.619 39.622 38.000 0.006 0.000 1.233 259 I HN 0.177 nan 8.210 nan 0.000 0.473 260 P HA 0.092 nan 4.420 nan 0.000 0.274 260 P C -1.196 176.070 177.300 -0.056 0.000 1.231 260 P CA 0.074 63.133 63.100 -0.068 0.000 0.790 260 P CB 0.193 31.855 31.700 -0.064 0.000 0.951 261 Y N 2.000 122.091 120.300 -0.348 0.000 2.811 261 Y HA 0.181 4.731 4.550 0.000 0.000 0.334 261 Y C 1.625 177.466 175.900 -0.099 0.000 1.247 261 Y CA 1.705 59.643 58.100 -0.272 0.000 1.526 261 Y CB -0.845 37.204 38.460 -0.684 0.000 1.284 261 Y HN 0.780 nan 8.280 nan 0.000 0.586 262 E N 3.144 123.059 120.200 -0.476 0.000 3.413 262 E HA -0.232 4.118 4.350 0.000 0.000 0.300 262 E C -0.356 176.159 176.600 -0.142 0.000 0.891 262 E CA 0.905 57.072 56.400 -0.388 0.000 1.050 262 E CB -2.152 27.284 29.700 -0.441 0.000 1.534 262 E HN 0.744 nan 8.360 nan 0.000 0.436 263 I N 0.121 120.641 120.570 -0.084 0.000 2.530 263 I HA 0.446 4.616 4.170 0.000 0.000 0.297 263 I C -0.117 175.977 176.117 -0.038 0.000 1.011 263 I CA -0.779 60.492 61.300 -0.047 0.000 1.107 263 I CB 1.721 39.699 38.000 -0.036 0.000 1.285 263 I HN 0.258 nan 8.210 nan 0.000 0.436 264 N N 7.537 126.218 118.700 -0.033 0.000 2.498 264 N HA -0.062 4.678 4.740 0.000 0.000 0.277 264 N C 1.061 176.541 175.510 -0.050 0.000 1.208 264 N CA 0.323 53.349 53.050 -0.040 0.000 1.029 264 N CB 0.353 38.825 38.487 -0.025 0.000 1.403 264 N HN 0.711 nan 8.380 nan 0.000 0.500 265 K N 2.979 123.336 120.400 -0.071 0.000 2.127 265 K HA -0.294 4.026 4.320 0.000 0.000 0.212 265 K C 1.408 177.973 176.600 -0.058 0.000 1.050 265 K CA 1.873 58.119 56.287 -0.069 0.000 0.929 265 K CB -0.129 32.312 32.500 -0.098 0.000 0.715 265 K HN 0.493 nan 8.250 nan 0.000 0.457 266 A N 1.156 123.938 122.820 -0.063 0.000 1.883 266 A HA -0.225 4.095 4.320 0.000 0.000 0.217 266 A C 1.809 179.374 177.584 -0.033 0.000 1.186 266 A CA 2.094 54.102 52.037 -0.048 0.000 0.624 266 A CB -0.875 18.096 19.000 -0.048 0.000 0.822 266 A HN 0.649 nan 8.150 nan 0.000 0.444 267 N N -0.250 118.433 118.700 -0.028 0.000 2.166 267 N HA -0.064 4.677 4.740 0.000 0.000 0.186 267 N C 1.728 177.230 175.510 -0.014 0.000 1.019 267 N CA 0.976 54.016 53.050 -0.017 0.000 0.856 267 N CB -0.198 38.281 38.487 -0.013 0.000 0.993 267 N HN 0.447 nan 8.380 nan 0.000 0.426 268 L N 0.835 122.046 121.223 -0.019 0.000 2.012 268 L HA -0.174 4.166 4.340 0.000 0.000 0.210 268 L C 1.893 178.754 176.870 -0.014 0.000 1.073 268 L CA 1.401 56.232 54.840 -0.015 0.000 0.748 268 L CB -0.361 41.686 42.059 -0.020 0.000 0.891 268 L HN 0.087 nan 8.230 nan 0.000 0.431 269 V N 0.146 120.048 119.914 -0.021 0.000 2.255 269 V HA -0.348 3.773 4.120 0.000 0.000 0.247 269 V C 2.859 178.945 176.094 -0.013 0.000 1.051 269 V CA 2.193 64.481 62.300 -0.020 0.000 1.018 269 V CB -0.784 31.023 31.823 -0.026 0.000 0.641 269 V HN 0.449 nan 8.190 nan 0.000 0.445 270 K N -0.237 120.156 120.400 -0.012 0.000 2.063 270 K HA -0.222 4.098 4.320 0.000 0.000 0.208 270 K C 2.179 178.779 176.600 0.001 0.000 1.048 270 K CA 1.970 58.253 56.287 -0.007 0.000 0.928 270 K CB -0.493 32.003 32.500 -0.007 0.000 0.713 270 K HN 0.657 nan 8.250 nan 0.000 0.442 271 K N -0.214 120.189 120.400 0.006 0.000 2.057 271 K HA 0.055 4.375 4.320 0.000 0.000 0.206 271 K C 2.259 178.875 176.600 0.026 0.000 1.050 271 K CA 1.811 58.109 56.287 0.019 0.000 0.935 271 K CB -0.366 32.147 32.500 0.022 0.000 0.715 271 K HN 0.308 nan 8.250 nan 0.000 0.439 272 I N 1.320 121.900 120.570 0.016 0.000 2.208 272 I HA -0.320 3.850 4.170 0.000 0.000 0.245 272 I C 2.229 178.353 176.117 0.011 0.000 1.097 272 I CA 1.547 62.858 61.300 0.017 0.000 1.363 272 I CB -0.368 37.630 38.000 -0.003 0.000 1.051 272 I HN 0.228 nan 8.210 nan 0.000 0.413 273 D N 1.280 121.680 120.400 0.001 0.000 2.104 273 D HA -0.233 4.407 4.640 0.000 0.000 0.194 273 D C 1.986 178.285 176.300 -0.001 0.000 0.994 273 D CA 2.044 56.041 54.000 -0.005 0.000 0.830 273 D CB -0.146 40.649 40.800 -0.008 0.000 0.959 273 D HN 0.422 nan 8.370 nan 0.000 0.452 274 D N -0.388 120.016 120.400 0.007 0.000 2.149 274 D HA -0.135 4.505 4.640 0.000 0.000 0.198 274 D C 2.280 178.588 176.300 0.013 0.000 0.990 274 D CA 1.505 55.511 54.000 0.010 0.000 0.839 274 D CB -0.926 39.884 40.800 0.017 0.000 0.948 274 D HN 0.185 nan 8.370 nan 0.000 0.460 275 V N 0.154 120.086 119.914 0.030 0.000 2.332 275 V HA -0.223 3.897 4.120 0.000 0.000 0.248 275 V C 2.614 178.693 176.094 -0.025 0.000 1.055 275 V CA 2.178 64.498 62.300 0.034 0.000 1.038 275 V CB -0.437 31.445 31.823 0.098 0.000 0.651 275 V HN 0.534 nan 8.190 nan 0.000 0.450 276 R N -0.395 120.090 120.500 -0.025 0.000 2.066 276 R HA -0.119 4.222 4.340 0.000 0.000 0.232 276 R C 2.264 178.540 176.300 -0.040 0.000 1.131 276 R CA 1.756 57.830 56.100 -0.043 0.000 0.955 276 R CB -0.346 29.934 30.300 -0.034 0.000 0.851 276 R HN 0.373 nan 8.270 nan 0.000 0.432 277 V N 1.760 121.658 119.914 -0.027 0.000 2.233 277 V HA -0.295 3.825 4.120 0.000 0.000 0.247 277 V C 2.516 178.592 176.094 -0.029 0.000 1.050 277 V CA 2.470 64.755 62.300 -0.024 0.000 1.010 277 V CB -1.410 30.404 31.823 -0.015 0.000 0.637 277 V HN 0.729 nan 8.190 nan 0.000 0.444 278 N N -0.195 118.489 118.700 -0.026 0.000 2.609 278 N HA -0.166 4.574 4.740 0.000 0.000 0.190 278 N C 0.977 176.456 175.510 -0.052 0.000 1.157 278 N CA 0.880 53.911 53.050 -0.031 0.000 0.918 278 N CB -0.772 37.703 38.487 -0.020 0.000 0.978 278 N HN 0.686 nan 8.380 nan 0.000 0.448 279 N N -0.552 118.108 118.700 -0.066 0.000 2.669 279 N HA -0.193 4.547 4.740 0.000 0.000 0.266 279 N C 0.004 175.431 175.510 -0.139 0.000 1.024 279 N CA 0.408 53.399 53.050 -0.099 0.000 0.766 279 N CB -0.479 37.960 38.487 -0.080 0.000 0.898 279 N HN 0.514 nan 8.380 nan 0.000 0.548 280 K N -0.149 120.146 120.400 -0.175 0.000 2.459 280 K HA 0.109 4.429 4.320 0.000 0.000 0.193 280 K C 0.549 176.827 176.600 -0.537 0.000 1.030 280 K CA 0.389 56.526 56.287 -0.249 0.000 1.026 280 K CB 0.447 32.873 32.500 -0.124 0.000 0.809 280 K HN 0.333 nan 8.250 nan 0.000 0.504 281 V N -1.423 118.194 119.914 -0.496 0.000 3.178 281 V HA 0.478 4.598 4.120 0.000 0.000 0.302 281 V C -0.364 175.564 176.094 -0.277 0.000 1.262 281 V CA -0.245 61.734 62.300 -0.536 0.000 1.030 281 V CB 2.163 33.510 31.823 -0.792 0.000 1.074 281 V HN 0.005 nan 8.190 nan 0.000 0.438 282 A N 2.598 125.297 122.820 -0.203 0.000 1.956 282 A HA 0.304 4.624 4.320 0.000 0.000 0.212 282 A C 1.808 179.334 177.584 -0.096 0.000 1.188 282 A CA 1.121 53.083 52.037 -0.125 0.000 0.675 282 A CB -0.754 18.190 19.000 -0.094 0.000 0.845 282 A HN 1.726 nan 8.150 nan 0.000 0.455 283 G N 0.143 108.889 108.800 -0.091 0.000 2.687 283 G HA2 0.252 4.212 3.960 0.000 0.000 0.209 283 G HA3 0.252 4.212 3.960 0.000 0.000 0.209 283 G C 0.701 175.565 174.900 -0.061 0.000 1.146 283 G CA 0.694 45.756 45.100 -0.063 0.000 0.787 283 G HN 0.850 nan 8.290 nan 0.000 0.532 284 I N -0.987 119.538 120.570 -0.075 0.000 2.752 284 I HA 0.689 4.860 4.170 0.000 0.000 0.287 284 I C 0.983 177.072 176.117 -0.047 0.000 1.188 284 I CA 0.180 61.442 61.300 -0.063 0.000 1.427 284 I CB 0.440 38.396 38.000 -0.074 0.000 1.365 284 I HN 0.539 nan 8.210 nan 0.000 0.585 285 A N 3.246 126.043 122.820 -0.038 0.000 2.497 285 A HA 0.681 5.001 4.320 0.000 0.000 0.186 285 A C 0.340 177.908 177.584 -0.027 0.000 1.242 285 A CA 0.488 52.507 52.037 -0.030 0.000 1.625 285 A CB -0.111 18.873 19.000 -0.027 0.000 2.054 285 A HN 0.980 nan 8.150 nan 0.000 0.753 286 E N -0.137 120.049 120.200 -0.024 0.000 2.221 286 E HA 0.600 4.950 4.350 0.000 0.000 0.268 286 E C -1.961 174.626 176.600 -0.022 0.000 0.933 286 E CA -0.508 55.879 56.400 -0.021 0.000 0.809 286 E CB 2.125 31.814 29.700 -0.019 0.000 1.190 286 E HN 0.262 nan 8.360 nan 0.000 0.406 287 V N 4.196 124.098 119.914 -0.020 0.000 2.487 287 V HA 0.503 4.624 4.120 0.000 0.000 0.298 287 V C -0.660 175.422 176.094 -0.020 0.000 1.028 287 V CA -0.481 61.806 62.300 -0.021 0.000 0.860 287 V CB 1.667 33.478 31.823 -0.020 0.000 0.991 287 V HN 0.658 nan 8.190 nan 0.000 0.427 288 R N 2.864 123.352 120.500 -0.021 0.000 2.575 288 R HA 0.412 4.752 4.340 0.000 0.000 0.293 288 R C -1.541 174.745 176.300 -0.023 0.000 0.983 288 R CA -0.837 55.250 56.100 -0.020 0.000 0.887 288 R CB 2.175 32.464 30.300 -0.018 0.000 1.184 288 R HN 0.653 nan 8.270 nan 0.000 0.445 289 D N 2.969 123.354 120.400 -0.025 0.000 2.359 289 D HA 0.063 4.703 4.640 0.000 0.000 0.230 289 D C -0.757 175.526 176.300 -0.027 0.000 1.118 289 D CA -0.338 53.645 54.000 -0.028 0.000 0.844 289 D CB 0.952 41.732 40.800 -0.034 0.000 1.059 289 D HN 0.562 nan 8.370 nan 0.000 0.493 290 E N 1.647 121.832 120.200 -0.025 0.000 3.037 290 E HA 0.446 4.796 4.350 0.000 0.000 0.220 290 E C -0.995 175.591 176.600 -0.024 0.000 1.142 290 E CA -0.891 55.495 56.400 -0.023 0.000 0.888 290 E CB 0.693 30.382 29.700 -0.018 0.000 1.329 290 E HN 0.005 nan 8.360 nan 0.000 0.409 291 S N 2.001 117.683 115.700 -0.031 0.000 2.513 291 S HA 0.507 4.978 4.470 0.000 0.000 0.299 291 S C -0.886 173.693 174.600 -0.035 0.000 1.087 291 S CA -0.885 57.295 58.200 -0.034 0.000 1.012 291 S CB 1.243 64.414 63.200 -0.048 0.000 1.044 291 S HN 0.633 nan 8.310 nan 0.000 0.485 292 D N 0.116 120.499 120.400 -0.029 0.000 2.566 292 D HA 0.309 4.949 4.640 0.000 0.000 0.254 292 D C -0.163 176.122 176.300 -0.025 0.000 1.090 292 D CA -1.068 52.916 54.000 -0.027 0.000 1.034 292 D CB 0.358 41.148 40.800 -0.018 0.000 1.434 292 D HN 0.479 nan 8.370 nan 0.000 0.509 293 R N 0.587 121.075 120.500 -0.020 0.000 2.598 293 R HA -0.078 4.262 4.340 0.000 0.000 0.266 293 R C -0.412 175.886 176.300 -0.003 0.000 0.977 293 R CA 1.167 57.261 56.100 -0.011 0.000 1.097 293 R CB -0.387 29.911 30.300 -0.004 0.000 0.911 293 R HN 0.720 nan 8.270 nan 0.000 0.419 294 D N -0.415 119.989 120.400 0.007 0.000 2.945 294 D HA -0.129 4.511 4.640 0.000 0.000 0.225 294 D C -0.374 175.931 176.300 0.009 0.000 1.158 294 D CA 1.708 55.717 54.000 0.015 0.000 0.805 294 D CB -1.449 39.362 40.800 0.017 0.000 1.098 294 D HN 1.180 nan 8.370 nan 0.000 0.426 295 G N -1.214 107.586 108.800 0.000 0.000 2.341 295 G HA2 0.425 4.386 3.960 0.000 0.000 0.300 295 G HA3 0.425 4.386 3.960 0.000 0.000 0.300 295 G C -1.473 173.419 174.900 -0.013 0.000 1.706 295 G CA -0.534 44.565 45.100 -0.001 0.000 0.916 295 G HN 0.659 nan 8.290 nan 0.000 0.716 296 L N 2.058 123.274 121.223 -0.011 0.000 2.264 296 L HA 0.926 5.267 4.340 0.000 0.000 0.289 296 L C 0.105 176.967 176.870 -0.014 0.000 1.044 296 L CA -0.970 53.857 54.840 -0.021 0.000 0.807 296 L CB 0.907 42.953 42.059 -0.023 0.000 1.192 296 L HN 0.629 nan 8.230 nan 0.000 0.425 297 R N 5.683 126.172 120.500 -0.019 0.000 2.510 297 R HA 0.547 4.887 4.340 0.000 0.000 0.294 297 R C -1.800 174.488 176.300 -0.020 0.000 1.056 297 R CA -0.459 55.632 56.100 -0.015 0.000 0.918 297 R CB 1.436 31.729 30.300 -0.012 0.000 1.187 297 R HN 0.716 nan 8.270 nan 0.000 0.437 298 I N 3.583 124.142 120.570 -0.018 0.000 2.410 298 I HA 0.451 4.621 4.170 0.000 0.000 0.286 298 I C -0.498 175.606 176.117 -0.022 0.000 1.009 298 I CA -0.662 60.624 61.300 -0.023 0.000 1.111 298 I CB 2.006 39.991 38.000 -0.026 0.000 1.262 298 I HN 0.708 nan 8.210 nan 0.000 0.443 299 A N 8.399 131.206 122.820 -0.021 0.000 2.267 299 A HA 0.755 5.075 4.320 0.000 0.000 0.315 299 A C -0.538 177.033 177.584 -0.023 0.000 1.297 299 A CA -0.372 51.653 52.037 -0.020 0.000 0.865 299 A CB 0.238 nan 19.000 nan 0.000 1.165 299 A HN 0.681 nan 8.150 nan 0.000 0.513 300 I N 2.484 123.039 120.570 -0.026 0.000 2.428 300 I HA 0.490 4.660 4.170 0.000 0.000 0.279 300 I C 0.551 176.653 176.117 -0.026 0.000 1.040 300 I CA -0.159 61.124 61.300 -0.028 0.000 1.171 300 I CB 1.356 39.334 38.000 -0.036 0.000 1.312 300 I HN 0.733 nan 8.210 nan 0.000 0.470 301 E N 7.679 127.866 120.200 -0.022 0.000 2.175 301 E HA 0.755 5.105 4.350 0.000 0.000 0.278 301 E C -0.705 175.882 176.600 -0.022 0.000 0.969 301 E CA -0.608 55.781 56.400 -0.020 0.000 0.796 301 E CB 1.640 31.330 29.700 -0.016 0.000 1.104 301 E HN 0.615 nan 8.360 nan 0.000 0.395 302 L N -0.877 120.333 121.223 -0.021 0.000 2.397 302 L HA 0.916 5.256 4.340 0.000 0.000 0.266 302 L C 1.722 178.580 176.870 -0.020 0.000 1.040 302 L CA -0.622 54.204 54.840 -0.023 0.000 0.800 302 L CB 0.857 42.901 42.059 -0.025 0.000 1.324 302 L HN 0.622 nan 8.230 nan 0.000 0.469 303 K N -0.086 120.301 120.400 -0.022 0.000 2.240 303 K HA 0.503 4.823 4.320 0.000 0.000 0.202 303 K C 1.417 178.007 176.600 -0.017 0.000 1.053 303 K CA 1.365 57.640 56.287 -0.020 0.000 0.973 303 K CB -0.418 32.069 32.500 -0.023 0.000 0.924 303 K HN 0.799 nan 8.250 nan 0.000 0.477 304 K N -1.068 119.322 120.400 -0.017 0.000 3.060 304 K HA 0.299 4.619 4.320 0.000 0.000 0.250 304 K C 1.075 177.667 176.600 -0.014 0.000 2.263 304 K CA 0.878 57.156 56.287 -0.014 0.000 1.402 304 K CB -0.704 31.787 32.500 -0.015 0.000 2.541 304 K HN 0.736 nan 8.250 nan 0.000 0.469 305 D N 1.661 122.052 120.400 -0.016 0.000 2.479 305 D HA 0.523 5.163 4.640 0.000 0.000 0.253 305 D C 0.431 176.721 176.300 -0.017 0.000 1.278 305 D CA 0.203 54.193 54.000 -0.016 0.000 1.145 305 D CB -0.604 40.184 40.800 -0.020 0.000 1.118 305 D HN 1.088 nan 8.370 nan 0.000 0.513 306 A N 1.801 124.614 122.820 -0.012 0.000 3.030 306 A HA 0.466 4.786 4.320 0.000 0.000 0.273 306 A C 1.702 179.282 177.584 -0.007 0.000 1.841 306 A CA 0.412 52.443 52.037 -0.010 0.000 1.479 306 A CB -1.455 17.541 19.000 -0.007 0.000 1.048 306 A HN 0.971 nan 8.150 nan 0.000 0.612 307 N N 1.165 119.858 118.700 -0.011 0.000 2.585 307 N HA 0.031 4.771 4.740 0.000 0.000 0.213 307 N C 1.589 177.101 175.510 0.003 0.000 1.385 307 N CA 1.154 54.200 53.050 -0.006 0.000 0.871 307 N CB -0.953 37.524 38.487 -0.017 0.000 1.154 307 N HN 0.929 nan 8.380 nan 0.000 0.474 308 T N -1.846 112.711 114.554 0.004 0.000 2.565 308 T HA -0.302 4.048 4.350 0.000 0.000 0.265 308 T C 1.412 176.127 174.700 0.025 0.000 1.082 308 T CA 1.695 63.800 62.100 0.009 0.000 1.173 308 T CB -0.366 68.508 68.868 0.010 0.000 0.864 308 T HN 0.523 nan 8.240 nan 0.000 0.425 309 E N 1.406 121.628 120.200 0.037 0.000 2.153 309 E HA -0.026 4.324 4.350 0.000 0.000 0.194 309 E C 2.802 179.447 176.600 0.075 0.000 0.988 309 E CA 1.399 57.835 56.400 0.060 0.000 0.811 309 E CB -0.849 28.886 29.700 0.058 0.000 0.746 309 E HN 0.734 nan 8.360 nan 0.000 0.466 310 L N 0.654 121.913 121.223 0.059 0.000 1.976 310 L HA -0.150 4.190 4.340 0.000 0.000 0.209 310 L C 2.893 179.818 176.870 0.091 0.000 1.071 310 L CA 2.122 57.004 54.840 0.070 0.000 0.746 310 L CB -1.633 40.450 42.059 0.040 0.000 0.890 310 L HN 0.058 nan 8.230 nan 0.000 0.432 311 V N -0.799 119.145 119.914 0.050 0.000 2.358 311 V HA -0.270 3.850 4.120 0.000 0.000 0.246 311 V C 2.586 178.723 176.094 0.071 0.000 1.047 311 V CA 1.745 64.072 62.300 0.044 0.000 1.035 311 V CB -0.449 31.366 31.823 -0.014 0.000 0.658 311 V HN 0.673 nan 8.190 nan 0.000 0.452 312 L N 0.919 122.155 121.223 0.021 0.000 1.990 312 L HA -0.293 4.047 4.340 0.000 0.000 0.213 312 L C 2.732 179.586 176.870 -0.028 0.000 1.072 312 L CA 2.502 57.300 54.840 -0.069 0.000 0.755 312 L CB -0.881 41.157 42.059 -0.036 0.000 0.889 312 L HN 0.589 nan 8.230 nan 0.000 0.432 313 N N -1.161 117.635 118.700 0.160 0.000 2.149 313 N HA -0.361 4.379 4.740 0.000 0.000 0.188 313 N C 1.806 177.477 175.510 0.268 0.000 1.019 313 N CA 1.904 55.123 53.050 0.282 0.000 0.857 313 N CB -1.156 37.463 38.487 0.220 0.000 0.997 313 N HN 0.612 nan 8.380 nan 0.000 0.426 314 Y N 0.774 121.154 120.300 0.134 0.000 2.145 314 Y HA -0.033 4.517 4.550 0.000 0.000 0.286 314 Y C 2.303 178.349 175.900 0.243 0.000 1.145 314 Y CA 1.552 59.780 58.100 0.212 0.000 1.148 314 Y CB -0.219 38.302 38.460 0.101 0.000 0.981 314 Y HN 0.304 nan 8.280 nan 0.000 0.507 315 L N -1.127 120.222 121.223 0.210 0.000 2.012 315 L HA -0.258 4.082 4.340 0.000 0.000 0.210 315 L C 2.381 179.234 176.870 -0.028 0.000 1.073 315 L CA 1.698 56.567 54.840 0.048 0.000 0.748 315 L CB -0.959 41.056 42.059 -0.072 0.000 0.891 315 L HN 0.228 nan 8.230 nan 0.000 0.431 316 F N 0.605 120.563 119.950 0.014 0.000 2.147 316 F HA -0.352 4.175 4.527 0.000 0.000 0.301 316 F C 2.891 178.618 175.800 -0.121 0.000 1.084 316 F CA 1.689 59.667 58.000 -0.037 0.000 1.268 316 F CB -0.490 38.498 39.000 -0.020 0.000 1.009 316 F HN 0.089 nan 8.300 nan 0.000 0.486 317 K N 0.068 120.456 120.400 -0.021 0.000 1.975 317 K HA -0.141 4.179 4.320 0.000 0.000 0.210 317 K C 1.593 177.873 176.600 -0.533 0.000 1.041 317 K CA 1.742 57.798 56.287 -0.385 0.000 0.942 317 K CB -1.786 30.286 32.500 -0.714 0.000 0.729 317 K HN 0.379 nan 8.250 nan 0.000 0.439 318 Y N 1.385 121.498 120.300 -0.312 0.000 2.519 318 Y HA 0.091 4.641 4.550 0.000 0.000 0.287 318 Y C 1.866 177.693 175.900 -0.123 0.000 1.128 318 Y CA 0.875 58.806 58.100 -0.281 0.000 1.282 318 Y CB 0.077 38.208 38.460 -0.548 0.000 1.027 318 Y HN 0.485 nan 8.280 nan 0.000 0.551 319 T N -3.124 111.438 114.554 0.013 0.000 2.841 319 T HA 0.195 4.546 4.350 0.000 0.000 0.276 319 T C 0.460 175.164 174.700 0.006 0.000 1.003 319 T CA -0.744 61.370 62.100 0.023 0.000 0.995 319 T CB 1.540 70.426 68.868 0.030 0.000 1.260 319 T HN -0.041 nan 8.240 nan 0.000 0.581 320 D N 0.267 120.674 120.400 0.011 0.000 2.339 320 D HA 0.172 4.812 4.640 0.000 0.000 0.217 320 D C 1.998 178.320 176.300 0.036 0.000 1.050 320 D CA 0.061 54.070 54.000 0.014 0.000 0.856 320 D CB 0.019 40.820 40.800 0.002 0.000 0.922 320 D HN 0.423 nan 8.370 nan 0.000 0.518 321 L N 0.005 121.251 121.223 0.038 0.000 2.137 321 L HA -0.180 4.160 4.340 0.000 0.000 0.213 321 L C 1.287 178.286 176.870 0.215 0.000 1.085 321 L CA 1.402 56.281 54.840 0.065 0.000 0.760 321 L CB -0.126 41.892 42.059 -0.069 0.000 0.893 321 L HN 0.052 nan 8.230 nan 0.000 0.434 322 Q N 0.336 120.279 119.800 0.238 0.000 2.323 322 Q HA 0.551 4.891 4.340 0.000 0.000 0.271 322 Q C -0.989 175.049 176.000 0.064 0.000 1.048 322 Q CA -0.409 55.507 55.803 0.188 0.000 0.792 322 Q CB 2.257 31.136 28.738 0.235 0.000 1.280 322 Q HN 0.262 nan 8.270 nan 0.000 0.441 323 I N 0.358 120.942 120.570 0.024 0.000 3.239 323 I HA 0.608 4.778 4.170 0.000 0.000 0.314 323 I C -1.248 174.873 176.117 0.007 0.000 1.126 323 I CA -1.175 60.128 61.300 0.005 0.000 0.973 323 I CB 2.498 40.500 38.000 0.003 0.000 1.252 323 I HN 0.598 nan 8.210 nan 0.000 0.463 324 N N 0.988 119.696 118.700 0.014 0.000 2.384 324 N HA 0.386 5.127 4.740 0.000 0.000 0.301 324 N C -1.855 173.706 175.510 0.085 0.000 1.133 324 N CA -0.609 52.470 53.050 0.048 0.000 0.853 324 N CB 2.320 40.830 38.487 0.038 0.000 1.241 324 N HN 0.669 nan 8.380 nan 0.000 0.502 325 Y N 0.571 120.868 120.300 -0.005 0.000 2.393 325 Y HA 0.330 4.880 4.550 0.000 0.000 0.341 325 Y C -1.065 174.849 175.900 0.023 0.000 0.988 325 Y CA -0.794 57.298 58.100 -0.013 0.000 1.078 325 Y CB 1.332 39.771 38.460 -0.035 0.000 1.203 325 Y HN 0.471 nan 8.280 nan 0.000 0.453 326 N N 6.182 124.565 118.700 -0.528 0.000 2.372 326 N HA 0.283 5.024 4.740 0.000 0.000 0.291 326 N C -1.700 173.636 175.510 -0.291 0.000 1.024 326 N CA -0.505 52.419 53.050 -0.209 0.000 0.873 326 N CB 1.596 40.005 38.487 -0.130 0.000 1.206 326 N HN 0.462 nan 8.380 nan 0.000 0.486 327 F N 1.105 121.072 119.950 0.027 0.000 2.424 327 F HA 0.207 4.734 4.527 0.000 0.000 0.356 327 F C 1.103 176.935 175.800 0.054 0.000 1.110 327 F CA -0.468 57.609 58.000 0.128 0.000 1.161 327 F CB 0.637 39.755 39.000 0.196 0.000 1.115 327 F HN 0.392 nan 8.300 nan 0.000 0.507 328 N N 5.729 124.544 118.700 0.191 0.000 2.716 328 N HA 0.259 4.999 4.740 0.000 0.000 0.253 328 N C -1.220 174.379 175.510 0.147 0.000 1.170 328 N CA -0.487 52.649 53.050 0.144 0.000 0.807 328 N CB 0.555 39.087 38.487 0.074 0.000 1.183 328 N HN 0.549 nan 8.380 nan 0.000 0.524 329 M N 3.336 123.040 119.600 0.174 0.000 2.201 329 M HA 0.260 4.740 4.480 0.000 0.000 0.345 329 M C -0.777 175.573 176.300 0.083 0.000 1.352 329 M CA -0.421 54.964 55.300 0.141 0.000 1.218 329 M CB 0.871 33.572 32.600 0.169 0.000 1.512 329 M HN 0.050 nan 8.290 nan 0.000 0.447 330 V N 2.584 122.533 119.914 0.057 0.000 2.540 330 V HA 0.901 5.021 4.120 0.000 0.000 0.302 330 V C -0.176 175.902 176.094 -0.027 0.000 1.035 330 V CA -0.632 61.679 62.300 0.020 0.000 0.873 330 V CB 1.724 33.575 31.823 0.045 0.000 0.992 330 V HN 0.935 nan 8.190 nan 0.000 0.428 331 A N 4.758 127.538 122.820 -0.067 0.000 2.530 331 A HA 0.908 5.228 4.320 0.000 0.000 0.288 331 A C -1.270 176.234 177.584 -0.134 0.000 1.172 331 A CA -0.674 51.307 52.037 -0.094 0.000 0.733 331 A CB 1.588 20.537 19.000 -0.086 0.000 1.320 331 A HN 0.572 nan 8.150 nan 0.000 0.419 332 I N 2.190 122.671 120.570 -0.148 0.000 2.304 332 I HA 0.316 4.486 4.170 0.000 0.000 0.291 332 I C -0.771 175.235 176.117 -0.184 0.000 1.018 332 I CA 0.147 61.345 61.300 -0.169 0.000 1.260 332 I CB 0.852 38.750 38.000 -0.170 0.000 1.390 332 I HN 0.599 nan 8.210 nan 0.000 0.475 333 D N 6.455 126.753 120.400 -0.169 0.000 2.505 333 D HA 0.155 4.795 4.640 0.000 0.000 0.249 333 D C 0.322 176.510 176.300 -0.185 0.000 1.082 333 D CA -0.368 53.526 54.000 -0.177 0.000 0.839 333 D CB 1.570 42.300 40.800 -0.117 0.000 1.317 333 D HN 0.645 nan 8.370 nan 0.000 0.497 334 N N 4.120 122.644 118.700 -0.294 0.000 2.705 334 N HA -0.288 4.452 4.740 0.000 0.000 0.255 334 N C -0.209 175.234 175.510 -0.112 0.000 1.008 334 N CA 0.607 53.477 53.050 -0.299 0.000 0.742 334 N CB -1.004 37.464 38.487 -0.031 0.000 0.906 334 N HN 0.529 nan 8.380 nan 0.000 0.541 335 F N -3.739 116.169 119.950 -0.070 0.000 2.825 335 F HA -0.329 4.198 4.527 0.000 0.000 0.358 335 F C 0.990 176.736 175.800 -0.089 0.000 0.639 335 F CA 1.379 59.334 58.000 -0.076 0.000 1.153 335 F CB -2.355 36.613 39.000 -0.053 0.000 1.610 335 F HN 0.388 nan 8.300 nan 0.000 0.305 336 T N -2.534 112.035 114.554 0.025 0.000 2.907 336 T HA 0.706 5.056 4.350 0.000 0.000 0.292 336 T C -2.999 171.616 174.700 -0.143 0.000 1.043 336 T CA -2.494 59.581 62.100 -0.042 0.000 1.003 336 T CB 3.121 71.990 68.868 0.002 0.000 1.084 336 T HN -0.222 nan 8.240 nan 0.000 0.483 337 P HA 0.276 nan 4.420 nan 0.000 0.267 337 P C -0.593 176.549 177.300 -0.263 0.000 1.205 337 P CA -0.238 62.617 63.100 -0.407 0.000 0.765 337 P CB 0.413 31.500 31.700 -1.022 0.000 0.828 338 R N 2.440 122.843 120.500 -0.163 0.000 2.744 338 R HA 0.322 4.662 4.340 0.000 0.000 0.279 338 R C -0.786 175.499 176.300 -0.025 0.000 0.977 338 R CA -0.776 55.283 56.100 -0.068 0.000 0.906 338 R CB 1.872 32.145 30.300 -0.046 0.000 1.197 338 R HN 0.474 nan 8.270 nan 0.000 0.463 339 Q N 3.029 122.846 119.800 0.029 0.000 2.257 339 Q HA 0.461 4.801 4.340 0.000 0.000 0.255 339 Q C -1.129 174.893 176.000 0.037 0.000 0.920 339 Q CA -0.655 55.179 55.803 0.052 0.000 0.927 339 Q CB 1.447 30.237 28.738 0.087 0.000 1.229 339 Q HN 0.469 nan 8.270 nan 0.000 0.433 340 V N 0.616 120.552 119.914 0.037 0.000 2.841 340 V HA 0.938 5.058 4.120 0.000 0.000 0.310 340 V C -0.146 175.971 176.094 0.037 0.000 1.090 340 V CA -0.499 61.815 62.300 0.022 0.000 0.930 340 V CB 1.451 33.271 31.823 -0.004 0.000 1.014 340 V HN 0.789 nan 8.190 nan 0.000 0.425 341 G N 1.274 110.089 108.800 0.025 0.000 2.552 341 G HA2 0.561 4.521 3.960 0.000 0.000 0.318 341 G HA3 0.561 4.521 3.960 0.000 0.000 0.318 341 G C 0.532 175.415 174.900 -0.029 0.000 1.240 341 G CA -0.709 44.408 45.100 0.029 0.000 1.002 341 G HN 0.876 nan 8.290 nan 0.000 0.493 342 I N -0.605 119.914 120.570 -0.085 0.000 2.185 342 I HA -0.228 3.942 4.170 0.000 0.000 0.246 342 I C 2.786 178.831 176.117 -0.121 0.000 1.088 342 I CA 0.841 62.019 61.300 -0.204 0.000 1.347 342 I CB -0.072 37.679 38.000 -0.415 0.000 1.041 342 I HN 0.214 nan 8.210 nan 0.000 0.415 343 V N 1.205 121.081 119.914 -0.064 0.000 2.233 343 V HA -0.201 3.919 4.120 0.000 0.000 0.247 343 V C -0.264 175.817 176.094 -0.021 0.000 1.050 343 V CA 2.352 64.634 62.300 -0.031 0.000 1.010 343 V CB -1.671 30.148 31.823 -0.007 0.000 0.637 343 V HN 0.295 nan 8.190 nan 0.000 0.444 344 P HA -0.173 nan 4.420 nan 0.000 0.215 344 P C 1.827 179.113 177.300 -0.023 0.000 1.157 344 P CA 1.752 64.843 63.100 -0.015 0.000 0.874 344 P CB -0.075 31.616 31.700 -0.015 0.000 0.790 345 I N -1.431 119.112 120.570 -0.044 0.000 2.127 345 I HA -0.262 3.908 4.170 0.000 0.000 0.241 345 I C 2.406 178.508 176.117 -0.026 0.000 1.075 345 I CA 1.557 62.822 61.300 -0.057 0.000 1.334 345 I CB -0.757 37.179 38.000 -0.106 0.000 1.040 345 I HN -0.081 nan 8.210 nan 0.000 0.405 346 L N 0.377 121.578 121.223 -0.037 0.000 2.017 346 L HA -0.234 4.106 4.340 0.000 0.000 0.208 346 L C 2.899 179.820 176.870 0.084 0.000 1.073 346 L CA 1.886 56.736 54.840 0.016 0.000 0.745 346 L CB -0.677 41.371 42.059 -0.019 0.000 0.894 346 L HN 0.401 nan 8.230 nan 0.000 0.432 347 S N -0.243 115.484 115.700 0.045 0.000 2.356 347 S HA -0.204 4.267 4.470 0.000 0.000 0.223 347 S C 2.220 176.851 174.600 0.052 0.000 1.032 347 S CA 1.497 59.726 58.200 0.048 0.000 1.005 347 S CB -0.586 62.630 63.200 0.027 0.000 0.867 347 S HN 0.540 nan 8.310 nan 0.000 0.449 348 S N 0.318 116.040 115.700 0.037 0.000 2.399 348 S HA -0.153 4.318 4.470 0.000 0.000 0.231 348 S C 1.790 176.423 174.600 0.054 0.000 1.022 348 S CA 1.053 59.266 58.200 0.021 0.000 0.983 348 S CB -1.163 62.026 63.200 -0.019 0.000 0.803 348 S HN 0.700 nan 8.310 nan 0.000 0.480 349 Y N 2.146 122.428 120.300 -0.031 0.000 2.163 349 Y HA 0.020 4.571 4.550 0.000 0.000 0.288 349 Y C 1.980 177.904 175.900 0.040 0.000 1.136 349 Y CA 1.073 59.166 58.100 -0.012 0.000 1.147 349 Y CB -0.531 37.902 38.460 -0.045 0.000 0.987 349 Y HN 0.218 nan 8.280 nan 0.000 0.509 350 I N 0.231 120.793 120.570 -0.013 0.000 2.163 350 I HA -0.375 3.795 4.170 0.000 0.000 0.243 350 I C 2.667 178.733 176.117 -0.086 0.000 1.085 350 I CA 1.520 62.779 61.300 -0.068 0.000 1.347 350 I CB -0.717 37.336 38.000 0.089 0.000 1.044 350 I HN 0.362 nan 8.210 nan 0.000 0.408 351 A N -0.536 122.273 122.820 -0.018 0.000 1.978 351 A HA -0.302 4.018 4.320 0.000 0.000 0.220 351 A C 2.305 179.851 177.584 -0.063 0.000 1.170 351 A CA 1.845 53.870 52.037 -0.021 0.000 0.636 351 A CB -1.080 17.924 19.000 0.006 0.000 0.810 351 A HN 0.580 nan 8.150 nan 0.000 0.448 352 H N -0.587 118.373 119.070 -0.184 0.000 2.326 352 H HA -0.068 4.489 4.556 0.000 0.000 0.301 352 H C 2.078 177.252 175.328 -0.258 0.000 1.081 352 H CA 1.397 57.317 56.048 -0.213 0.000 1.334 352 H CB 0.024 29.653 29.762 -0.221 0.000 1.385 352 H HN 0.268 nan 8.280 nan 0.000 0.504 353 R N 0.850 121.091 120.500 -0.432 0.000 2.120 353 R HA -0.103 4.237 4.340 0.000 0.000 0.234 353 R C 2.512 178.610 176.300 -0.337 0.000 1.123 353 R CA 0.608 56.446 56.100 -0.437 0.000 0.975 353 R CB -0.653 29.390 30.300 -0.428 0.000 0.866 353 R HN 0.452 nan 8.270 nan 0.000 0.446 354 R N 1.034 121.358 120.500 -0.294 0.000 2.070 354 R HA -0.135 4.205 4.340 0.000 0.000 0.232 354 R C 1.782 177.933 176.300 -0.249 0.000 1.138 354 R CA 1.394 57.319 56.100 -0.293 0.000 0.936 354 R CB 0.016 30.154 30.300 -0.270 0.000 0.839 354 R HN 0.041 nan 8.270 nan 0.000 0.429 355 E N 0.224 120.287 120.200 -0.229 0.000 2.085 355 E HA -0.150 4.200 4.350 0.000 0.000 0.194 355 E C 2.063 178.531 176.600 -0.220 0.000 0.994 355 E CA 1.102 57.386 56.400 -0.193 0.000 0.801 355 E CB -0.300 29.307 29.700 -0.156 0.000 0.743 355 E HN 0.200 nan 8.360 nan 0.000 0.453 356 V N 1.195 120.913 119.914 -0.326 0.000 2.261 356 V HA -0.236 3.884 4.120 0.000 0.000 0.246 356 V C 2.452 178.431 176.094 -0.193 0.000 1.047 356 V CA 1.497 63.621 62.300 -0.293 0.000 1.015 356 V CB -0.379 31.202 31.823 -0.404 0.000 0.642 356 V HN 0.195 nan 8.190 nan 0.000 0.446 357 I N -0.664 119.789 120.570 -0.195 0.000 2.286 357 I HA -0.264 3.906 4.170 0.000 0.000 0.248 357 I C 2.261 178.309 176.117 -0.115 0.000 1.115 357 I CA 1.438 62.652 61.300 -0.143 0.000 1.392 357 I CB -0.195 37.710 38.000 -0.158 0.000 1.065 357 I HN 0.266 nan 8.210 nan 0.000 0.418 358 L N 0.088 121.232 121.223 -0.131 0.000 2.017 358 L HA -0.219 4.121 4.340 0.000 0.000 0.208 358 L C 2.807 179.643 176.870 -0.058 0.000 1.073 358 L CA 1.491 56.274 54.840 -0.095 0.000 0.745 358 L CB -0.731 41.267 42.059 -0.102 0.000 0.894 358 L HN 0.245 nan 8.230 nan 0.000 0.432 359 A N -0.244 122.536 122.820 -0.066 0.000 1.902 359 A HA -0.230 4.090 4.320 0.000 0.000 0.217 359 A C 2.443 180.032 177.584 0.010 0.000 1.181 359 A CA 1.532 53.551 52.037 -0.028 0.000 0.623 359 A CB -0.601 18.368 19.000 -0.051 0.000 0.818 359 A HN 0.322 nan 8.150 nan 0.000 0.443 360 R N 0.077 120.561 120.500 -0.026 0.000 2.096 360 R HA -0.140 4.200 4.340 0.000 0.000 0.240 360 R C 2.240 178.586 176.300 0.078 0.000 1.139 360 R CA 2.090 58.193 56.100 0.004 0.000 0.952 360 R CB -0.401 29.876 30.300 -0.038 0.000 0.854 360 R HN 0.504 nan 8.270 nan 0.000 0.436 361 S N 0.417 116.134 115.700 0.028 0.000 2.355 361 S HA -0.071 4.400 4.470 0.000 0.000 0.222 361 S C 1.870 176.494 174.600 0.040 0.000 1.031 361 S CA 1.116 59.332 58.200 0.026 0.000 0.993 361 S CB -0.245 62.949 63.200 -0.011 0.000 0.859 361 S HN 0.410 nan 8.310 nan 0.000 0.453 362 R N 0.006 120.527 120.500 0.035 0.000 2.103 362 R HA -0.147 4.193 4.340 0.000 0.000 0.242 362 R C 2.089 178.425 176.300 0.060 0.000 1.142 362 R CA 1.762 57.882 56.100 0.032 0.000 0.960 362 R CB -0.537 29.779 30.300 0.026 0.000 0.858 362 R HN 0.419 nan 8.270 nan 0.000 0.439 363 F N 1.995 121.923 119.950 -0.038 0.000 2.075 363 F HA -0.213 4.314 4.527 0.000 0.000 0.297 363 F C 1.875 177.658 175.800 -0.029 0.000 1.113 363 F CA 1.723 59.702 58.000 -0.034 0.000 1.218 363 F CB -0.157 38.820 39.000 -0.037 0.000 0.984 363 F HN -0.076 nan 8.300 nan 0.000 0.472 364 D N 0.300 120.779 120.400 0.131 0.000 2.144 364 D HA -0.186 4.454 4.640 0.000 0.000 0.199 364 D C 2.150 178.409 176.300 -0.068 0.000 0.984 364 D CA 1.184 55.199 54.000 0.025 0.000 0.834 364 D CB -0.329 40.528 40.800 0.094 0.000 0.955 364 D HN 0.295 nan 8.370 nan 0.000 0.465 365 K N 0.870 121.241 120.400 -0.048 0.000 1.991 365 K HA -0.233 4.087 4.320 0.000 0.000 0.212 365 K C 2.331 178.872 176.600 -0.098 0.000 1.049 365 K CA 2.362 58.615 56.287 -0.057 0.000 0.932 365 K CB -0.171 32.307 32.500 -0.038 0.000 0.717 365 K HN 0.092 nan 8.250 nan 0.000 0.441 366 E N 1.497 121.615 120.200 -0.136 0.000 2.070 366 E HA -0.318 4.032 4.350 0.000 0.000 0.197 366 E C 1.890 178.372 176.600 -0.196 0.000 1.004 366 E CA 2.131 58.433 56.400 -0.164 0.000 0.805 366 E CB -0.709 28.872 29.700 -0.199 0.000 0.744 366 E HN 0.513 nan 8.360 nan 0.000 0.451 367 K N -0.365 119.855 120.400 -0.300 0.000 2.063 367 K HA -0.063 4.257 4.320 0.000 0.000 0.208 367 K C 2.495 179.014 176.600 -0.134 0.000 1.048 367 K CA 1.332 57.460 56.287 -0.264 0.000 0.928 367 K CB -0.360 31.936 32.500 -0.341 0.000 0.713 367 K HN 0.378 nan 8.250 nan 0.000 0.442 368 A N 1.216 123.973 122.820 -0.105 0.000 1.855 368 A HA -0.179 4.142 4.320 0.000 0.000 0.215 368 A C 1.836 179.398 177.584 -0.036 0.000 1.191 368 A CA 1.716 53.719 52.037 -0.055 0.000 0.613 368 A CB -0.528 18.448 19.000 -0.041 0.000 0.829 368 A HN 0.459 nan 8.150 nan 0.000 0.442 369 E N -0.341 119.834 120.200 -0.042 0.000 2.118 369 E HA -0.221 4.129 4.350 0.000 0.000 0.195 369 E C 2.031 178.633 176.600 0.004 0.000 0.992 369 E CA 1.496 57.884 56.400 -0.020 0.000 0.804 369 E CB -0.122 29.555 29.700 -0.039 0.000 0.741 369 E HN 0.624 nan 8.360 nan 0.000 0.458 370 K N 0.739 121.124 120.400 -0.025 0.000 2.026 370 K HA -0.188 4.132 4.320 0.000 0.000 0.208 370 K C 2.234 178.859 176.600 0.042 0.000 1.048 370 K CA 1.292 57.581 56.287 0.004 0.000 0.929 370 K CB 0.033 32.507 32.500 -0.044 0.000 0.713 370 K HN -0.145 nan 8.250 nan 0.000 0.439 371 R N 0.981 121.483 120.500 0.004 0.000 2.096 371 R HA -0.039 4.301 4.340 0.000 0.000 0.235 371 R C 2.059 178.370 176.300 0.017 0.000 1.127 371 R CA 1.191 57.293 56.100 0.004 0.000 0.968 371 R CB -0.635 29.657 30.300 -0.013 0.000 0.861 371 R HN 0.289 nan 8.270 nan 0.000 0.440 372 L N -0.285 120.955 121.223 0.028 0.000 1.994 372 L HA -0.218 4.122 4.340 0.000 0.000 0.208 372 L C 2.168 179.073 176.870 0.058 0.000 1.071 372 L CA 2.265 57.125 54.840 0.034 0.000 0.745 372 L CB -0.583 41.497 42.059 0.035 0.000 0.892 372 L HN 0.421 nan 8.230 nan 0.000 0.431 373 H N -0.043 119.022 119.070 -0.008 0.000 2.352 373 H HA -0.204 4.352 4.556 0.000 0.000 0.299 373 H C 2.087 177.426 175.328 0.018 0.000 1.097 373 H CA 2.223 58.274 56.048 0.005 0.000 1.311 373 H CB -0.132 29.630 29.762 -0.000 0.000 1.377 373 H HN 0.334 nan 8.280 nan 0.000 0.504 374 I N -0.866 119.687 120.570 -0.028 0.000 2.202 374 I HA -0.229 3.942 4.170 0.000 0.000 0.242 374 I C 2.261 178.332 176.117 -0.077 0.000 1.091 374 I CA 0.949 62.199 61.300 -0.083 0.000 1.368 374 I CB -0.121 37.862 38.000 -0.028 0.000 1.058 374 I HN 0.160 nan 8.210 nan 0.000 0.410 375 V N 0.898 120.788 119.914 -0.041 0.000 2.407 375 V HA -0.270 3.850 4.120 0.000 0.000 0.248 375 V C 2.282 178.358 176.094 -0.030 0.000 1.055 375 V CA 1.893 64.175 62.300 -0.031 0.000 1.049 375 V CB -0.710 31.103 31.823 -0.016 0.000 0.662 375 V HN 0.462 nan 8.190 nan 0.000 0.455 376 E N 0.463 120.642 120.200 -0.035 0.000 2.077 376 E HA -0.161 4.189 4.350 0.000 0.000 0.193 376 E C 2.363 178.955 176.600 -0.013 0.000 0.989 376 E CA 1.286 57.670 56.400 -0.026 0.000 0.800 376 E CB -0.599 29.085 29.700 -0.026 0.000 0.746 376 E HN 0.633 nan 8.360 nan 0.000 0.452 377 G N 1.753 110.530 108.800 -0.038 0.000 2.491 377 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 377 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 377 G C 1.603 176.552 174.900 0.081 0.000 1.180 377 G CA 0.807 45.959 45.100 0.087 0.000 0.774 377 G HN 0.091 nan 8.290 nan 0.000 0.562 378 L N -0.072 121.138 121.223 -0.021 0.000 2.079 378 L HA -0.053 4.287 4.340 0.000 0.000 0.210 378 L C 2.854 179.716 176.870 -0.012 0.000 1.081 378 L CA 0.595 55.409 54.840 -0.043 0.000 0.752 378 L CB -0.406 41.619 42.059 -0.057 0.000 0.896 378 L HN 0.199 nan 8.230 nan 0.000 0.433 379 I N -0.670 119.901 120.570 0.001 0.000 2.179 379 I HA -0.291 3.879 4.170 0.000 0.000 0.242 379 I C 2.928 179.055 176.117 0.017 0.000 1.088 379 I CA 1.261 62.562 61.300 0.002 0.000 1.357 379 I CB -0.263 37.736 38.000 -0.002 0.000 1.051 379 I HN 0.177 nan 8.210 nan 0.000 0.409 380 R N 0.200 120.731 120.500 0.051 0.000 2.073 380 R HA -0.151 4.189 4.340 0.000 0.000 0.234 380 R C 2.310 178.666 176.300 0.093 0.000 1.134 380 R CA 1.638 57.778 56.100 0.067 0.000 0.952 380 R CB -0.569 29.779 30.300 0.081 0.000 0.850 380 R HN 0.240 nan 8.270 nan 0.000 0.433 381 V N 1.661 121.657 119.914 0.137 0.000 2.317 381 V HA -0.307 3.813 4.120 0.000 0.000 0.251 381 V C 2.349 178.424 176.094 -0.032 0.000 1.065 381 V CA 1.940 64.259 62.300 0.032 0.000 1.049 381 V CB -0.489 31.268 31.823 -0.110 0.000 0.651 381 V HN 0.328 nan 8.190 nan 0.000 0.450 382 I N 1.044 121.598 120.570 -0.026 0.000 2.208 382 I HA -0.263 3.908 4.170 0.000 0.000 0.245 382 I C 2.643 178.742 176.117 -0.031 0.000 1.097 382 I CA 1.949 63.229 61.300 -0.034 0.000 1.363 382 I CB -0.401 37.583 38.000 -0.025 0.000 1.051 382 I HN 0.539 nan 8.210 nan 0.000 0.413 383 S N 1.193 116.879 115.700 -0.024 0.000 2.474 383 S HA -0.099 4.371 4.470 0.000 0.000 0.235 383 S C 1.485 176.063 174.600 -0.037 0.000 0.997 383 S CA 0.878 59.064 58.200 -0.024 0.000 0.949 383 S CB -0.498 62.692 63.200 -0.017 0.000 0.766 383 S HN 0.662 nan 8.310 nan 0.000 0.517 384 I N -2.866 117.664 120.570 -0.067 0.000 3.813 384 I HA 0.399 4.569 4.170 0.000 0.000 0.323 384 I C 1.250 177.299 176.117 -0.113 0.000 1.536 384 I CA -0.510 60.727 61.300 -0.106 0.000 1.083 384 I CB -0.060 37.803 38.000 -0.229 0.000 1.265 384 I HN 0.090 nan 8.210 nan 0.000 0.507 385 L N 1.507 122.684 121.223 -0.078 0.000 1.997 385 L HA -0.224 4.116 4.340 0.000 0.000 0.216 385 L C 2.146 178.979 176.870 -0.061 0.000 1.074 385 L CA 2.279 57.074 54.840 -0.076 0.000 0.763 385 L CB -0.261 41.764 42.059 -0.056 0.000 0.890 385 L HN 0.426 nan 8.230 nan 0.000 0.434 386 D N -0.296 120.080 120.400 -0.039 0.000 2.116 386 D HA -0.227 4.413 4.640 0.000 0.000 0.193 386 D C 1.992 178.286 176.300 -0.009 0.000 0.998 386 D CA 1.462 55.450 54.000 -0.020 0.000 0.836 386 D CB -0.158 40.637 40.800 -0.008 0.000 0.951 386 D HN 0.403 nan 8.370 nan 0.000 0.449 387 E N 0.377 120.573 120.200 -0.006 0.000 2.077 387 E HA -0.092 4.258 4.350 0.000 0.000 0.193 387 E C 2.331 178.949 176.600 0.030 0.000 0.989 387 E CA 0.274 56.698 56.400 0.039 0.000 0.800 387 E CB -0.340 29.415 29.700 0.091 0.000 0.746 387 E HN 0.069 nan 8.360 nan 0.000 0.452 388 V N 0.683 120.560 119.914 -0.062 0.000 2.358 388 V HA -0.224 3.896 4.120 0.000 0.000 0.246 388 V C 2.117 178.192 176.094 -0.032 0.000 1.047 388 V CA 1.459 63.718 62.300 -0.069 0.000 1.035 388 V CB -0.336 31.387 31.823 -0.166 0.000 0.658 388 V HN 0.245 nan 8.190 nan 0.000 0.452 389 I N 0.169 120.715 120.570 -0.039 0.000 2.226 389 I HA -0.260 3.910 4.170 0.000 0.000 0.245 389 I C 2.609 178.723 176.117 -0.005 0.000 1.100 389 I CA 1.545 62.827 61.300 -0.029 0.000 1.374 389 I CB -0.511 37.470 38.000 -0.031 0.000 1.057 389 I HN 0.290 nan 8.210 nan 0.000 0.413 390 A N 0.614 123.440 122.820 0.009 0.000 1.877 390 A HA -0.234 4.087 4.320 0.000 0.000 0.216 390 A C 2.366 179.970 177.584 0.034 0.000 1.186 390 A CA 1.786 53.836 52.037 0.022 0.000 0.620 390 A CB -0.983 18.036 19.000 0.032 0.000 0.822 390 A HN 0.494 nan 8.150 nan 0.000 0.443 391 L N -0.455 120.803 121.223 0.058 0.000 2.042 391 L HA -0.186 4.155 4.340 0.000 0.000 0.210 391 L C 2.350 179.246 176.870 0.044 0.000 1.076 391 L CA 1.847 56.731 54.840 0.074 0.000 0.749 391 L CB -0.289 41.859 42.059 0.147 0.000 0.893 391 L HN 0.448 nan 8.230 nan 0.000 0.432 392 I N -0.243 120.342 120.570 0.025 0.000 2.179 392 I HA -0.315 3.855 4.170 0.000 0.000 0.242 392 I C 2.750 178.869 176.117 0.003 0.000 1.088 392 I CA 1.448 62.751 61.300 0.005 0.000 1.357 392 I CB -0.360 37.629 38.000 -0.019 0.000 1.051 392 I HN 0.247 nan 8.210 nan 0.000 0.409 393 R N 0.708 121.209 120.500 0.003 0.000 2.105 393 R HA -0.145 4.195 4.340 0.000 0.000 0.239 393 R C 2.321 178.625 176.300 0.007 0.000 1.135 393 R CA 1.475 57.576 56.100 0.002 0.000 0.967 393 R CB -0.471 29.830 30.300 0.002 0.000 0.861 393 R HN 0.384 nan 8.270 nan 0.000 0.442 394 A N 0.716 123.544 122.820 0.013 0.000 2.119 394 A HA 0.010 4.330 4.320 0.000 0.000 0.217 394 A C 1.116 178.707 177.584 0.012 0.000 1.153 394 A CA 0.546 52.591 52.037 0.014 0.000 0.692 394 A CB 0.017 19.029 19.000 0.020 0.000 0.799 394 A HN 0.167 nan 8.150 nan 0.000 0.458 395 S N -1.568 114.140 115.700 0.012 0.000 2.625 395 S HA 0.461 4.931 4.470 0.000 0.000 0.262 395 S C 1.473 176.076 174.600 0.006 0.000 1.223 395 S CA 0.284 58.490 58.200 0.011 0.000 0.993 395 S CB 0.559 63.766 63.200 0.012 0.000 1.051 395 S HN 0.650 nan 8.310 nan 0.000 0.562 396 E N -0.309 119.894 120.200 0.005 0.000 2.413 396 E HA 0.243 4.594 4.350 0.000 0.000 0.203 396 E C 0.160 176.761 176.600 0.002 0.000 0.957 396 E CA 0.701 57.103 56.400 0.003 0.000 0.950 396 E CB -0.402 29.300 29.700 0.004 0.000 0.957 396 E HN 0.744 nan 8.360 nan 0.000 0.497 397 N N -3.048 115.653 118.700 0.001 0.000 3.373 397 N HA 0.098 4.838 4.740 0.000 0.000 0.275 397 N C 0.280 175.789 175.510 -0.003 0.000 1.489 397 N CA -0.041 53.008 53.050 -0.001 0.000 0.872 397 N CB 0.795 39.282 38.487 -0.000 0.000 1.555 397 N HN -0.015 nan 8.380 nan 0.000 0.500 398 K N -0.329 120.068 120.400 -0.005 0.000 1.991 398 K HA -0.048 4.272 4.320 0.000 0.000 0.212 398 K C 1.772 178.369 176.600 -0.005 0.000 1.049 398 K CA 2.368 58.650 56.287 -0.009 0.000 0.932 398 K CB -0.817 31.676 32.500 -0.010 0.000 0.717 398 K HN 0.558 nan 8.250 nan 0.000 0.441 399 A N 1.021 123.841 122.820 -0.001 0.000 1.892 399 A HA -0.267 4.054 4.320 0.000 0.000 0.218 399 A C 1.998 179.586 177.584 0.007 0.000 1.188 399 A CA 2.355 54.394 52.037 0.003 0.000 0.631 399 A CB -1.129 17.873 19.000 0.004 0.000 0.822 399 A HN 0.640 nan 8.150 nan 0.000 0.447 400 D N -0.505 119.899 120.400 0.007 0.000 2.123 400 D HA -0.059 4.581 4.640 0.000 0.000 0.196 400 D C 2.074 178.382 176.300 0.014 0.000 0.992 400 D CA 1.720 55.726 54.000 0.010 0.000 0.833 400 D CB -0.235 40.570 40.800 0.008 0.000 0.954 400 D HN 0.364 nan 8.370 nan 0.000 0.455 401 A N 0.460 123.285 122.820 0.009 0.000 1.877 401 A HA -0.222 4.098 4.320 0.000 0.000 0.216 401 A C 2.110 179.705 177.584 0.018 0.000 1.186 401 A CA 1.803 53.847 52.037 0.012 0.000 0.620 401 A CB -0.527 18.471 19.000 -0.002 0.000 0.822 401 A HN 0.225 nan 8.150 nan 0.000 0.443 402 K N -0.644 119.761 120.400 0.009 0.000 2.044 402 K HA -0.242 4.078 4.320 0.000 0.000 0.210 402 K C 2.137 178.762 176.600 0.042 0.000 1.049 402 K CA 1.783 58.080 56.287 0.016 0.000 0.927 402 K CB -0.166 32.339 32.500 0.009 0.000 0.713 402 K HN 0.546 nan 8.250 nan 0.000 0.443 403 E N 1.364 121.584 120.200 0.035 0.000 2.077 403 E HA -0.190 4.160 4.350 0.000 0.000 0.193 403 E C 1.594 178.224 176.600 0.050 0.000 0.989 403 E CA 1.598 58.022 56.400 0.039 0.000 0.800 403 E CB -0.151 29.563 29.700 0.025 0.000 0.746 403 E HN 0.205 nan 8.360 nan 0.000 0.452 404 N N 0.135 118.864 118.700 0.049 0.000 2.120 404 N HA -0.140 4.601 4.740 0.000 0.000 0.188 404 N C 1.910 177.488 175.510 0.113 0.000 1.024 404 N CA 1.240 54.325 53.050 0.059 0.000 0.852 404 N CB -0.353 38.166 38.487 0.053 0.000 1.003 404 N HN 0.247 nan 8.380 nan 0.000 0.424 405 L N 1.060 122.376 121.223 0.156 0.000 2.046 405 L HA -0.157 4.183 4.340 0.000 0.000 0.208 405 L C 2.183 179.256 176.870 0.338 0.000 1.077 405 L CA 1.279 56.298 54.840 0.298 0.000 0.747 405 L CB -0.254 41.911 42.059 0.177 0.000 0.896 405 L HN 0.143 nan 8.230 nan 0.000 0.432 406 K N -0.545 119.977 120.400 0.205 0.000 1.973 406 K HA -0.132 4.188 4.320 0.000 0.000 0.212 406 K C 2.047 178.702 176.600 0.091 0.000 1.047 406 K CA 1.307 57.692 56.287 0.163 0.000 0.937 406 K CB -0.573 31.992 32.500 0.108 0.000 0.721 406 K HN -0.007 nan 8.250 nan 0.000 0.440 407 V N 1.273 121.218 119.914 0.052 0.000 2.255 407 V HA -0.285 3.836 4.120 0.000 0.000 0.247 407 V C 2.318 178.384 176.094 -0.045 0.000 1.051 407 V CA 1.998 64.299 62.300 0.003 0.000 1.018 407 V CB -0.348 31.473 31.823 -0.003 0.000 0.641 407 V HN 0.306 nan 8.190 nan 0.000 0.445 408 S N -1.679 113.978 115.700 -0.072 0.000 2.345 408 S HA -0.112 4.358 4.470 0.000 0.000 0.220 408 S C 1.563 175.903 174.600 -0.433 0.000 1.031 408 S CA 1.561 59.598 58.200 -0.271 0.000 0.996 408 S CB -0.247 62.755 63.200 -0.330 0.000 0.882 408 S HN 0.666 nan 8.310 nan 0.000 0.445 409 Y N 0.995 121.321 120.300 0.042 0.000 2.507 409 Y HA 0.283 4.833 4.550 0.000 0.000 0.254 409 Y C 1.322 177.082 175.900 -0.234 0.000 1.171 409 Y CA 0.084 58.146 58.100 -0.063 0.000 1.238 409 Y CB -0.650 37.839 38.460 0.048 0.000 1.148 409 Y HN 0.411 nan 8.280 nan 0.000 0.525 410 D N -0.524 119.872 120.400 -0.007 0.000 3.012 410 D HA -0.265 4.376 4.640 0.000 0.000 0.222 410 D C 0.139 176.391 176.300 -0.080 0.000 1.167 410 D CA 0.728 54.697 54.000 -0.052 0.000 0.854 410 D CB -2.548 38.198 40.800 -0.091 0.000 1.107 410 D HN 0.249 nan 8.370 nan 0.000 0.421 411 F N 0.864 120.858 119.950 0.073 0.000 2.539 411 F HA 0.475 5.003 4.527 0.000 0.000 0.340 411 F C 2.046 177.875 175.800 0.049 0.000 1.185 411 F CA 0.732 58.757 58.000 0.040 0.000 1.333 411 F CB 0.922 39.938 39.000 0.027 0.000 1.152 411 F HN 0.385 nan 8.300 nan 0.000 0.602 412 T N -1.492 113.227 114.554 0.275 0.000 2.810 412 T HA 0.202 4.553 4.350 0.000 0.000 0.277 412 T C 0.992 175.797 174.700 0.175 0.000 0.973 412 T CA -0.419 61.812 62.100 0.218 0.000 0.949 412 T CB 1.127 70.188 68.868 0.322 0.000 1.075 412 T HN 0.629 nan 8.240 nan 0.000 0.537 413 E N 0.777 121.053 120.200 0.127 0.000 2.051 413 E HA -0.204 4.146 4.350 0.000 0.000 0.192 413 E C 1.996 178.642 176.600 0.075 0.000 0.991 413 E CA 1.820 58.270 56.400 0.083 0.000 0.799 413 E CB -0.386 29.348 29.700 0.056 0.000 0.748 413 E HN 0.737 nan 8.360 nan 0.000 0.449 414 E N 0.733 120.997 120.200 0.107 0.000 2.110 414 E HA -0.251 4.099 4.350 0.000 0.000 0.193 414 E C 2.194 178.834 176.600 0.065 0.000 0.988 414 E CA 1.308 57.766 56.400 0.098 0.000 0.804 414 E CB -0.582 29.207 29.700 0.148 0.000 0.745 414 E HN 0.501 nan 8.360 nan 0.000 0.458 415 Q N 0.677 120.523 119.800 0.076 0.000 2.084 415 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 415 Q C 2.281 178.217 176.000 -0.106 0.000 0.978 415 Q CA 1.735 57.523 55.803 -0.026 0.000 0.844 415 Q CB -0.221 28.539 28.738 0.037 0.000 0.898 415 Q HN 0.405 nan 8.270 nan 0.000 0.426 416 A N 0.779 123.570 122.820 -0.049 0.000 1.898 416 A HA -0.230 4.090 4.320 0.000 0.000 0.216 416 A C 1.921 179.445 177.584 -0.099 0.000 1.181 416 A CA 1.675 53.647 52.037 -0.109 0.000 0.620 416 A CB -0.452 18.542 19.000 -0.011 0.000 0.819 416 A HN 0.318 nan 8.150 nan 0.000 0.442 417 E N 0.502 120.673 120.200 -0.049 0.000 2.077 417 E HA -0.086 4.264 4.350 0.000 0.000 0.193 417 E C 1.969 178.531 176.600 -0.064 0.000 0.989 417 E CA 1.742 58.116 56.400 -0.042 0.000 0.800 417 E CB -0.485 29.206 29.700 -0.015 0.000 0.746 417 E HN 0.452 nan 8.360 nan 0.000 0.452 418 A N 0.514 123.290 122.820 -0.074 0.000 1.898 418 A HA -0.109 4.212 4.320 0.000 0.000 0.216 418 A C 2.385 179.895 177.584 -0.123 0.000 1.181 418 A CA 1.495 53.480 52.037 -0.086 0.000 0.620 418 A CB -0.713 18.239 19.000 -0.080 0.000 0.819 418 A HN 0.357 nan 8.150 nan 0.000 0.442 419 I N -0.684 119.781 120.570 -0.175 0.000 2.127 419 I HA -0.228 3.943 4.170 0.000 0.000 0.241 419 I C 2.345 178.364 176.117 -0.163 0.000 1.075 419 I CA 1.311 62.482 61.300 -0.214 0.000 1.334 419 I CB -0.407 37.385 38.000 -0.348 0.000 1.040 419 I HN 0.149 nan 8.210 nan 0.000 0.405 420 V N 0.988 120.818 119.914 -0.140 0.000 2.594 420 V HA -0.240 3.881 4.120 0.000 0.000 0.253 420 V C 2.406 178.450 176.094 -0.082 0.000 1.069 420 V CA 2.406 64.646 62.300 -0.100 0.000 1.082 420 V CB -0.876 30.901 31.823 -0.077 0.000 0.680 420 V HN 0.664 nan 8.190 nan 0.000 0.469 421 T N -2.664 111.841 114.554 -0.082 0.000 3.129 421 T HA 0.215 4.565 4.350 0.000 0.000 0.251 421 T C 0.593 175.238 174.700 -0.092 0.000 1.117 421 T CA -0.143 61.914 62.100 -0.072 0.000 1.034 421 T CB -0.446 68.388 68.868 -0.056 0.000 0.968 421 T HN 0.258 nan 8.240 nan 0.000 0.526 422 L N 2.154 123.307 121.223 -0.117 0.000 2.514 422 L HA 0.125 4.465 4.340 0.000 0.000 0.280 422 L C 0.757 177.526 176.870 -0.168 0.000 1.223 422 L CA -0.077 54.670 54.840 -0.154 0.000 0.864 422 L CB 0.242 42.203 42.059 -0.162 0.000 1.118 422 L HN 0.331 nan 8.230 nan 0.000 0.494 423 Q N 2.041 121.692 119.800 -0.248 0.000 2.249 423 Q HA 0.225 4.565 4.340 0.000 0.000 0.226 423 Q C 0.983 176.827 176.000 -0.260 0.000 0.983 423 Q CA -0.732 54.932 55.803 -0.231 0.000 0.930 423 Q CB 1.139 29.731 28.738 -0.245 0.000 1.193 423 Q HN 0.566 nan 8.270 nan 0.000 0.508 424 L N 0.162 121.311 121.223 -0.124 0.000 2.093 424 L HA -0.206 4.135 4.340 0.000 0.000 0.208 424 L C 2.378 179.216 176.870 -0.053 0.000 1.085 424 L CA 1.314 56.114 54.840 -0.066 0.000 0.755 424 L CB -0.447 41.613 42.059 0.002 0.000 0.904 424 L HN 0.785 nan 8.230 nan 0.000 0.435 425 Y N -0.671 119.618 120.300 -0.018 0.000 2.333 425 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 425 Y C 2.434 178.323 175.900 -0.018 0.000 1.144 425 Y CA 0.471 58.561 58.100 -0.016 0.000 1.228 425 Y CB -0.658 37.794 38.460 -0.014 0.000 0.985 425 Y HN -0.050 nan 8.280 nan 0.000 0.542 426 R N 1.275 121.487 120.500 -0.479 0.000 2.159 426 R HA -0.124 4.216 4.340 0.000 0.000 0.237 426 R C 2.073 178.306 176.300 -0.112 0.000 1.131 426 R CA 1.376 57.292 56.100 -0.308 0.000 0.982 426 R CB -1.032 29.045 30.300 -0.371 0.000 0.868 426 R HN 0.522 nan 8.270 nan 0.000 0.453 427 L N -0.019 121.151 121.223 -0.088 0.000 2.275 427 L HA -0.101 4.239 4.340 0.000 0.000 0.215 427 L C 2.300 179.163 176.870 -0.011 0.000 1.119 427 L CA 0.999 55.810 54.840 -0.048 0.000 0.790 427 L CB -0.584 41.450 42.059 -0.042 0.000 0.919 427 L HN 0.132 nan 8.230 nan 0.000 0.443 428 T N -0.440 114.127 114.554 0.022 0.000 2.869 428 T HA -0.158 4.192 4.350 0.000 0.000 0.270 428 T C 0.917 175.634 174.700 0.028 0.000 1.082 428 T CA 0.967 63.093 62.100 0.044 0.000 1.123 428 T CB -0.272 68.654 68.868 0.096 0.000 0.856 428 T HN 0.169 nan 8.240 nan 0.000 0.499 429 N N 0.609 119.319 118.700 0.017 0.000 2.491 429 N HA 0.193 4.933 4.740 0.000 0.000 0.274 429 N C -1.037 174.466 175.510 -0.011 0.000 1.023 429 N CA -0.155 52.900 53.050 0.007 0.000 0.902 429 N CB 1.636 40.133 38.487 0.017 0.000 1.267 429 N HN -0.079 nan 8.380 nan 0.000 0.503 430 T N 1.216 115.763 114.554 -0.011 0.000 3.308 430 T HA 0.081 4.431 4.350 0.000 0.000 0.270 430 T C -0.248 174.444 174.700 -0.014 0.000 0.992 430 T CA -0.416 61.673 62.100 -0.019 0.000 0.931 430 T CB -0.215 68.641 68.868 -0.020 0.000 1.142 430 T HN 0.356 nan 8.240 nan 0.000 0.525 431 D N 1.672 122.066 120.400 -0.011 0.000 2.435 431 D HA 0.155 4.795 4.640 0.000 0.000 0.230 431 D C 1.417 177.711 176.300 -0.010 0.000 1.215 431 D CA -0.294 53.701 54.000 -0.008 0.000 0.947 431 D CB 0.488 41.286 40.800 -0.004 0.000 1.048 431 D HN -0.054 nan 8.370 nan 0.000 0.512 432 V N 3.833 123.741 119.914 -0.010 0.000 2.363 432 V HA -0.307 3.813 4.120 0.000 0.000 0.254 432 V C 2.272 178.361 176.094 -0.007 0.000 1.074 432 V CA 1.575 63.870 62.300 -0.009 0.000 1.069 432 V CB -0.206 31.612 31.823 -0.008 0.000 0.659 432 V HN 0.518 nan 8.190 nan 0.000 0.455 433 V N -0.563 119.348 119.914 -0.006 0.000 2.261 433 V HA -0.227 3.893 4.120 0.000 0.000 0.246 433 V C 2.352 178.443 176.094 -0.004 0.000 1.047 433 V CA 2.038 64.335 62.300 -0.004 0.000 1.015 433 V CB -0.496 31.326 31.823 -0.003 0.000 0.642 433 V HN 0.437 nan 8.190 nan 0.000 0.446 434 V N -0.032 119.880 119.914 -0.003 0.000 2.324 434 V HA -0.322 3.799 4.120 0.000 0.000 0.250 434 V C 2.320 178.412 176.094 -0.004 0.000 1.060 434 V CA 2.157 64.455 62.300 -0.003 0.000 1.042 434 V CB -0.774 31.048 31.823 -0.002 0.000 0.650 434 V HN 0.434 nan 8.190 nan 0.000 0.450 435 L N -0.694 120.525 121.223 -0.007 0.000 1.994 435 L HA -0.246 4.094 4.340 0.000 0.000 0.208 435 L C 2.766 179.632 176.870 -0.007 0.000 1.071 435 L CA 1.863 56.698 54.840 -0.009 0.000 0.745 435 L CB -0.672 41.380 42.059 -0.013 0.000 0.892 435 L HN 0.315 nan 8.230 nan 0.000 0.431 436 Q N -0.230 119.567 119.800 -0.006 0.000 2.181 436 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 436 Q C 2.097 178.095 176.000 -0.003 0.000 0.980 436 Q CA 1.681 57.482 55.803 -0.004 0.000 0.862 436 Q CB -0.075 28.661 28.738 -0.004 0.000 0.905 436 Q HN 0.508 nan 8.270 nan 0.000 0.429 437 E N 0.518 120.716 120.200 -0.003 0.000 2.031 437 E HA -0.240 4.110 4.350 0.000 0.000 0.193 437 E C 1.901 178.500 176.600 -0.002 0.000 0.994 437 E CA 1.161 57.560 56.400 -0.002 0.000 0.800 437 E CB -0.014 29.686 29.700 -0.001 0.000 0.752 437 E HN 0.332 nan 8.360 nan 0.000 0.447 438 E N 1.009 121.207 120.200 -0.002 0.000 2.085 438 E HA -0.299 4.052 4.350 0.000 0.000 0.194 438 E C 2.052 178.651 176.600 -0.002 0.000 0.994 438 E CA 1.524 57.923 56.400 -0.002 0.000 0.801 438 E CB 0.016 29.713 29.700 -0.004 0.000 0.743 438 E HN 0.234 nan 8.360 nan 0.000 0.453 439 E N -0.048 120.151 120.200 -0.003 0.000 2.033 439 E HA -0.280 4.070 4.350 0.000 0.000 0.199 439 E C 1.989 178.589 176.600 -0.000 0.000 1.011 439 E CA 1.449 57.849 56.400 -0.001 0.000 0.815 439 E CB -0.296 29.403 29.700 -0.001 0.000 0.755 439 E HN 0.356 nan 8.360 nan 0.000 0.451 440 A N 1.103 123.922 122.820 -0.001 0.000 1.908 440 A HA -0.279 4.041 4.320 0.000 0.000 0.218 440 A C 2.134 179.718 177.584 -0.001 0.000 1.181 440 A CA 1.860 53.896 52.037 -0.001 0.000 0.627 440 A CB -0.766 18.234 19.000 -0.001 0.000 0.818 440 A HN 0.525 nan 8.150 nan 0.000 0.445 441 E N -0.174 120.025 120.200 -0.001 0.000 2.085 441 E HA -0.205 4.146 4.350 0.000 0.000 0.194 441 E C 1.977 178.577 176.600 -0.001 0.000 0.994 441 E CA 1.371 57.771 56.400 -0.000 0.000 0.801 441 E CB -0.217 29.483 29.700 0.000 0.000 0.743 441 E HN 0.664 nan 8.360 nan 0.000 0.453 442 L N -0.100 121.122 121.223 -0.002 0.000 2.017 442 L HA -0.161 4.179 4.340 0.000 0.000 0.208 442 L C 2.900 179.768 176.870 -0.004 0.000 1.073 442 L CA 1.235 56.073 54.840 -0.003 0.000 0.745 442 L CB -0.391 41.667 42.059 -0.003 0.000 0.894 442 L HN 0.075 nan 8.230 nan 0.000 0.432 443 R N 0.123 120.622 120.500 -0.002 0.000 2.127 443 R HA -0.194 4.146 4.340 0.000 0.000 0.238 443 R C 2.516 178.815 176.300 -0.003 0.000 1.134 443 R CA 1.770 57.869 56.100 -0.002 0.000 0.975 443 R CB -0.230 30.070 30.300 0.000 0.000 0.865 443 R HN 0.487 nan 8.270 nan 0.000 0.447 444 E N 0.894 121.093 120.200 -0.003 0.000 2.107 444 E HA -0.162 4.188 4.350 0.000 0.000 0.191 444 E C 1.741 178.339 176.600 -0.003 0.000 0.982 444 E CA 1.304 57.703 56.400 -0.003 0.000 0.809 444 E CB -0.313 29.386 29.700 -0.001 0.000 0.756 444 E HN 0.427 nan 8.360 nan 0.000 0.459 445 K N -0.402 119.996 120.400 -0.003 0.000 2.032 445 K HA -0.039 4.281 4.320 0.000 0.000 0.209 445 K C 2.293 178.889 176.600 -0.007 0.000 1.048 445 K CA 1.501 57.786 56.287 -0.004 0.000 0.927 445 K CB -0.372 32.125 32.500 -0.004 0.000 0.712 445 K HN 0.401 nan 8.250 nan 0.000 0.441 446 I N 0.792 121.356 120.570 -0.009 0.000 2.127 446 I HA -0.317 3.854 4.170 0.000 0.000 0.241 446 I C 2.506 178.617 176.117 -0.011 0.000 1.075 446 I CA 1.268 62.561 61.300 -0.013 0.000 1.334 446 I CB -0.451 37.541 38.000 -0.013 0.000 1.040 446 I HN 0.183 nan 8.210 nan 0.000 0.405 447 A N 0.714 123.528 122.820 -0.009 0.000 1.892 447 A HA -0.302 4.019 4.320 0.000 0.000 0.218 447 A C 2.441 180.020 177.584 -0.009 0.000 1.188 447 A CA 2.243 54.275 52.037 -0.008 0.000 0.631 447 A CB -0.783 18.214 19.000 -0.006 0.000 0.822 447 A HN 0.511 nan 8.150 nan 0.000 0.447 448 M N -0.367 119.229 119.600 -0.007 0.000 2.117 448 M HA -0.115 4.365 4.480 0.000 0.000 0.262 448 M C 1.970 178.264 176.300 -0.010 0.000 1.065 448 M CA 1.809 57.105 55.300 -0.007 0.000 1.114 448 M CB -0.517 32.080 32.600 -0.005 0.000 1.361 448 M HN 0.438 nan 8.290 nan 0.000 0.408 449 L N 0.537 121.754 121.223 -0.010 0.000 2.017 449 L HA -0.155 4.185 4.340 0.000 0.000 0.208 449 L C 2.851 179.711 176.870 -0.017 0.000 1.073 449 L CA 1.297 56.129 54.840 -0.013 0.000 0.745 449 L CB -1.189 40.864 42.059 -0.011 0.000 0.894 449 L HN 0.396 nan 8.230 nan 0.000 0.432 450 A N 0.084 122.894 122.820 -0.016 0.000 1.978 450 A HA -0.200 4.120 4.320 0.000 0.000 0.220 450 A C 2.511 180.085 177.584 -0.017 0.000 1.170 450 A CA 1.856 53.883 52.037 -0.017 0.000 0.636 450 A CB -0.617 18.374 19.000 -0.015 0.000 0.810 450 A HN 0.439 nan 8.150 nan 0.000 0.448 451 A N -0.061 122.750 122.820 -0.015 0.000 1.873 451 A HA -0.028 4.292 4.320 0.000 0.000 0.215 451 A C 2.093 179.665 177.584 -0.021 0.000 1.186 451 A CA 1.412 53.440 52.037 -0.015 0.000 0.616 451 A CB -0.576 18.417 19.000 -0.011 0.000 0.823 451 A HN 0.471 nan 8.150 nan 0.000 0.442 452 I N -0.425 120.130 120.570 -0.025 0.000 2.264 452 I HA -0.265 3.906 4.170 0.000 0.000 0.248 452 I C 2.305 178.391 176.117 -0.051 0.000 1.111 452 I CA 1.256 62.533 61.300 -0.039 0.000 1.382 452 I CB -0.261 37.715 38.000 -0.040 0.000 1.060 452 I HN 0.313 nan 8.210 nan 0.000 0.418 453 I N 0.314 120.860 120.570 -0.041 0.000 2.202 453 I HA -0.174 3.996 4.170 0.000 0.000 0.242 453 I C 2.211 178.305 176.117 -0.040 0.000 1.091 453 I CA 1.667 62.941 61.300 -0.044 0.000 1.368 453 I CB -0.469 37.511 38.000 -0.032 0.000 1.058 453 I HN 0.228 nan 8.210 nan 0.000 0.410 454 G N -0.321 108.463 108.800 -0.028 0.000 3.284 454 G HA2 0.181 4.141 3.960 0.000 0.000 0.236 454 G HA3 0.181 4.141 3.960 0.000 0.000 0.236 454 G C 0.036 174.928 174.900 -0.013 0.000 1.158 454 G CA 0.573 45.661 45.100 -0.020 0.000 0.774 454 G HN 0.456 nan 8.290 nan 0.000 0.545 455 D N 0.310 120.700 120.400 -0.016 0.000 2.405 455 D HA 0.464 5.104 4.640 0.000 0.000 0.264 455 D C 0.806 177.111 176.300 0.008 0.000 1.240 455 D CA -0.471 53.528 54.000 -0.002 0.000 0.893 455 D CB 0.229 41.028 40.800 -0.001 0.000 1.198 455 D HN 0.014 nan 8.370 nan 0.000 0.514 456 E N 0.228 120.444 120.200 0.028 0.000 2.172 456 E HA -0.311 4.039 4.350 0.000 0.000 0.213 456 E C 2.676 179.399 176.600 0.204 0.000 1.051 456 E CA 3.151 59.605 56.400 0.090 0.000 0.860 456 E CB -0.084 29.724 29.700 0.179 0.000 0.755 456 E HN 0.659 nan 8.360 nan 0.000 0.462 457 R N -0.417 120.168 120.500 0.141 0.000 2.070 457 R HA -0.155 4.185 4.340 0.000 0.000 0.232 457 R C 2.613 178.966 176.300 0.088 0.000 1.138 457 R CA 2.557 58.731 56.100 0.123 0.000 0.936 457 R CB -2.347 27.980 30.300 0.044 0.000 0.839 457 R HN 0.572 nan 8.270 nan 0.000 0.429 458 T N -1.323 113.253 114.554 0.036 0.000 2.759 458 T HA -0.224 4.127 4.350 0.000 0.000 0.269 458 T C 2.064 176.761 174.700 -0.004 0.000 1.042 458 T CA 1.854 63.961 62.100 0.013 0.000 1.140 458 T CB -0.337 68.530 68.868 -0.002 0.000 0.864 458 T HN 0.354 nan 8.240 nan 0.000 0.455 459 M N 0.655 120.232 119.600 -0.038 0.000 2.082 459 M HA -0.130 4.350 4.480 0.000 0.000 0.258 459 M C 2.080 178.302 176.300 -0.129 0.000 1.071 459 M CA 1.882 57.105 55.300 -0.128 0.000 1.103 459 M CB -1.019 31.440 32.600 -0.235 0.000 1.307 459 M HN 0.348 nan 8.290 nan 0.000 0.409 460 Y N 1.152 121.422 120.300 -0.050 0.000 2.256 460 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 460 Y C 2.308 178.176 175.900 -0.052 0.000 1.155 460 Y CA 1.713 59.779 58.100 -0.057 0.000 1.203 460 Y CB -0.945 37.476 38.460 -0.066 0.000 0.980 460 Y HN 0.442 nan 8.280 nan 0.000 0.530 461 N N 0.038 118.798 118.700 0.099 0.000 2.120 461 N HA -0.181 4.559 4.740 0.000 0.000 0.188 461 N C 2.015 177.538 175.510 0.021 0.000 1.024 461 N CA 1.009 54.083 53.050 0.041 0.000 0.852 461 N CB -0.701 37.799 38.487 0.022 0.000 1.003 461 N HN 0.354 nan 8.380 nan 0.000 0.424 462 L N 0.696 121.922 121.223 0.004 0.000 2.012 462 L HA -0.132 4.208 4.340 0.000 0.000 0.210 462 L C 2.364 179.233 176.870 -0.002 0.000 1.073 462 L CA 1.056 55.892 54.840 -0.007 0.000 0.748 462 L CB -0.177 41.865 42.059 -0.028 0.000 0.891 462 L HN 0.173 nan 8.230 nan 0.000 0.431 463 M N -0.283 119.309 119.600 -0.013 0.000 2.089 463 M HA -0.334 4.146 4.480 0.000 0.000 0.257 463 M C 2.690 179.011 176.300 0.036 0.000 1.071 463 M CA 2.770 58.069 55.300 -0.001 0.000 1.096 463 M CB -0.606 31.995 32.600 0.003 0.000 1.330 463 M HN 0.315 nan 8.290 nan 0.000 0.403 464 K N 0.686 121.110 120.400 0.040 0.000 2.002 464 K HA -0.144 4.177 4.320 0.000 0.000 0.209 464 K C 2.154 178.772 176.600 0.030 0.000 1.048 464 K CA 2.426 58.733 56.287 0.033 0.000 0.930 464 K CB -1.655 30.854 32.500 0.015 0.000 0.714 464 K HN 0.523 nan 8.250 nan 0.000 0.438 465 K N 1.462 121.876 120.400 0.024 0.000 2.020 465 K HA -0.229 4.091 4.320 0.000 0.000 0.212 465 K C 2.233 178.854 176.600 0.036 0.000 1.050 465 K CA 2.094 58.395 56.287 0.023 0.000 0.929 465 K CB -0.967 31.544 32.500 0.018 0.000 0.714 465 K HN 0.786 nan 8.250 nan 0.000 0.443 466 E N 0.087 120.314 120.200 0.045 0.000 2.058 466 E HA -0.128 4.223 4.350 0.000 0.000 0.194 466 E C 2.254 178.906 176.600 0.087 0.000 0.997 466 E CA 1.309 57.751 56.400 0.070 0.000 0.801 466 E CB -0.285 29.458 29.700 0.072 0.000 0.746 466 E HN 0.478 nan 8.360 nan 0.000 0.450 467 L N 0.492 121.767 121.223 0.085 0.000 2.042 467 L HA -0.229 4.111 4.340 0.000 0.000 0.210 467 L C 2.598 179.505 176.870 0.062 0.000 1.076 467 L CA 1.340 56.240 54.840 0.099 0.000 0.749 467 L CB -0.303 41.819 42.059 0.106 0.000 0.893 467 L HN 0.075 nan 8.230 nan 0.000 0.432 468 R N -0.297 120.227 120.500 0.040 0.000 2.092 468 R HA -0.150 4.190 4.340 0.000 0.000 0.231 468 R C 2.549 178.853 176.300 0.007 0.000 1.119 468 R CA 1.415 57.526 56.100 0.019 0.000 0.970 468 R CB -0.578 29.730 30.300 0.014 0.000 0.864 468 R HN 0.484 nan 8.270 nan 0.000 0.440 469 E N 0.946 121.156 120.200 0.017 0.000 2.058 469 E HA -0.131 4.220 4.350 0.000 0.000 0.194 469 E C 2.078 178.655 176.600 -0.038 0.000 0.997 469 E CA 1.714 58.114 56.400 0.001 0.000 0.801 469 E CB -0.906 28.815 29.700 0.035 0.000 0.746 469 E HN 0.153 nan 8.360 nan 0.000 0.450 470 V N 1.238 121.147 119.914 -0.008 0.000 2.392 470 V HA -0.280 3.840 4.120 0.000 0.000 0.249 470 V C 2.579 178.647 176.094 -0.043 0.000 1.059 470 V CA 2.244 64.513 62.300 -0.050 0.000 1.051 470 V CB -0.372 31.457 31.823 0.011 0.000 0.658 470 V HN 0.547 nan 8.190 nan 0.000 0.455 471 K N 0.761 121.146 120.400 -0.025 0.000 1.991 471 K HA -0.259 4.061 4.320 0.000 0.000 0.212 471 K C 2.484 179.044 176.600 -0.066 0.000 1.049 471 K CA 2.344 58.613 56.287 -0.030 0.000 0.932 471 K CB -0.324 32.170 32.500 -0.010 0.000 0.717 471 K HN 0.461 nan 8.250 nan 0.000 0.441 472 K N 1.875 122.228 120.400 -0.078 0.000 2.020 472 K HA -0.237 4.083 4.320 0.000 0.000 0.212 472 K C 2.035 178.525 176.600 -0.184 0.000 1.050 472 K CA 2.278 58.505 56.287 -0.101 0.000 0.929 472 K CB -0.734 31.718 32.500 -0.081 0.000 0.714 472 K HN 0.406 nan 8.250 nan 0.000 0.443 473 K N -1.352 118.868 120.400 -0.299 0.000 2.026 473 K HA -0.059 4.261 4.320 0.000 0.000 0.208 473 K C 1.516 177.683 176.600 -0.722 0.000 1.048 473 K CA 1.982 57.920 56.287 -0.582 0.000 0.929 473 K CB -0.160 31.812 32.500 -0.880 0.000 0.713 473 K HN 0.410 nan 8.250 nan 0.000 0.439 474 F N 0.485 120.295 119.950 -0.234 0.000 2.678 474 F HA 0.388 4.915 4.527 0.000 0.000 0.305 474 F C 0.566 176.253 175.800 -0.188 0.000 1.090 474 F CA -0.456 57.395 58.000 -0.248 0.000 1.272 474 F CB 0.044 38.813 39.000 -0.386 0.000 1.060 474 F HN -0.055 nan 8.300 nan 0.000 0.576 475 A N 1.067 123.870 122.820 -0.028 0.000 2.531 475 A HA 0.426 4.746 4.320 0.000 0.000 0.236 475 A C 0.614 178.184 177.584 -0.022 0.000 1.062 475 A CA 0.686 52.707 52.037 -0.027 0.000 0.760 475 A CB -0.367 18.614 19.000 -0.032 0.000 0.995 475 A HN 0.311 nan 8.150 nan 0.000 0.501 476 T N 0.567 115.111 114.554 -0.018 0.000 2.903 476 T HA 0.722 5.072 4.350 0.000 0.000 0.299 476 T C -3.088 171.606 174.700 -0.010 0.000 1.093 476 T CA -1.608 60.485 62.100 -0.012 0.000 1.002 476 T CB 1.408 70.271 68.868 -0.007 0.000 1.127 476 T HN 0.402 nan 8.240 nan 0.000 0.488 477 P HA 0.377 nan 4.420 nan 0.000 0.272 477 P C -0.009 177.287 177.300 -0.006 0.000 1.230 477 P CA -0.743 62.355 63.100 -0.004 0.000 0.788 477 P CB 0.490 32.190 31.700 0.001 0.000 0.949 478 R N 0.692 121.187 120.500 -0.008 0.000 2.784 478 R HA 0.141 4.481 4.340 0.000 0.000 0.266 478 R C 0.915 177.212 176.300 -0.005 0.000 1.044 478 R CA 0.107 56.198 56.100 -0.015 0.000 1.151 478 R CB 0.033 30.323 30.300 -0.017 0.000 1.037 478 R HN 0.495 nan 8.270 nan 0.000 0.478 479 L N -0.087 121.133 121.223 -0.005 0.000 2.624 479 L HA 0.136 4.476 4.340 0.000 0.000 0.222 479 L C 0.173 177.060 176.870 0.027 0.000 1.046 479 L CA 0.292 55.142 54.840 0.018 0.000 0.872 479 L CB 0.616 42.694 42.059 0.031 0.000 1.190 479 L HN 0.496 nan 8.230 nan 0.000 0.487 480 S N 0.289 115.999 115.700 0.016 0.000 2.584 480 S HA 0.375 4.845 4.470 0.000 0.000 0.273 480 S C 0.033 174.639 174.600 0.010 0.000 1.311 480 S CA -0.579 57.642 58.200 0.035 0.000 1.034 480 S CB 1.291 64.512 63.200 0.035 0.000 0.939 480 S HN 0.306 nan 8.310 nan 0.000 0.513 481 S N 2.071 117.782 115.700 0.019 0.000 2.578 481 S HA 0.734 5.204 4.470 0.000 0.000 0.301 481 S C -0.812 173.788 174.600 0.001 0.000 1.091 481 S CA -1.027 57.176 58.200 0.005 0.000 1.032 481 S CB 0.536 63.740 63.200 0.007 0.000 1.064 481 S HN 0.536 nan 8.310 nan 0.000 0.508 482 L N 1.331 122.548 121.223 -0.010 0.000 2.333 482 L HA 0.851 5.191 4.340 0.000 0.000 0.280 482 L C 0.438 177.296 176.870 -0.019 0.000 1.004 482 L CA -0.441 54.390 54.840 -0.015 0.000 0.820 482 L CB 1.159 43.204 42.059 -0.023 0.000 1.247 482 L HN 1.020 nan 8.230 nan 0.000 0.416 483 E N 0.000 120.187 120.200 -0.022 0.000 2.725 483 E HA 0.000 4.350 4.350 0.000 0.000 0.291 483 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 483 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440