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 1ofh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDSAGGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKGEYSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.244 58.200 0.074 0.000 1.107 2 S CB 0.000 63.254 63.200 0.090 0.000 0.593 3 E N 0.450 120.575 120.200 -0.126 0.000 2.254 3 E HA 0.672 5.022 4.350 -0.000 0.000 0.258 3 E C -0.818 175.619 176.600 -0.272 0.000 1.033 3 E CA -0.504 55.805 56.400 -0.153 0.000 0.893 3 E CB 0.728 30.388 29.700 -0.066 0.000 1.204 3 E HN 0.483 nan 8.360 nan 0.000 0.425 4 M N 0.926 120.419 119.600 -0.178 0.000 2.241 4 M HA 0.227 4.707 4.480 -0.000 0.000 0.335 4 M C 0.282 176.454 176.300 -0.213 0.000 1.122 4 M CA -0.380 54.818 55.300 -0.169 0.000 1.164 4 M CB 0.897 33.441 32.600 -0.093 0.000 1.459 4 M HN 0.610 nan 8.290 nan 0.000 0.461 5 T N -1.354 113.087 114.554 -0.189 0.000 2.874 5 T HA 0.292 4.642 4.350 -0.000 0.000 0.281 5 T C -2.164 172.479 174.700 -0.096 0.000 0.994 5 T CA -1.737 60.259 62.100 -0.173 0.000 1.015 5 T CB 0.750 69.527 68.868 -0.152 0.000 1.028 5 T HN 0.364 nan 8.240 nan 0.000 0.523 6 P HA -0.124 nan 4.420 nan 0.000 0.216 6 P C 1.656 178.937 177.300 -0.032 0.000 1.157 6 P CA 1.187 64.267 63.100 -0.033 0.000 0.880 6 P CB 0.065 31.756 31.700 -0.016 0.000 0.791 7 R N -0.454 120.023 120.500 -0.037 0.000 2.115 7 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 7 R C 2.236 178.514 176.300 -0.037 0.000 1.111 7 R CA 1.310 57.391 56.100 -0.032 0.000 0.976 7 R CB -0.337 29.944 30.300 -0.032 0.000 0.870 7 R HN 0.328 nan 8.270 nan 0.000 0.445 8 E N -0.020 120.151 120.200 -0.049 0.000 2.072 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 8 E C 1.928 178.505 176.600 -0.039 0.000 0.982 8 E CA 1.042 57.413 56.400 -0.048 0.000 0.803 8 E CB -0.044 29.618 29.700 -0.064 0.000 0.755 8 E HN 0.329 nan 8.360 nan 0.000 0.453 9 I N 0.873 121.420 120.570 -0.039 0.000 2.226 9 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 9 I C 2.299 178.403 176.117 -0.020 0.000 1.100 9 I CA 0.818 62.101 61.300 -0.028 0.000 1.374 9 I CB -0.099 37.887 38.000 -0.023 0.000 1.057 9 I HN -0.024 nan 8.210 nan 0.000 0.413 10 V N -0.327 119.576 119.914 -0.020 0.000 2.594 10 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 10 V C 2.407 178.487 176.094 -0.023 0.000 1.069 10 V CA 1.846 64.137 62.300 -0.016 0.000 1.082 10 V CB -0.324 31.491 31.823 -0.013 0.000 0.680 10 V HN 0.356 nan 8.190 nan 0.000 0.469 11 S N -0.852 114.831 115.700 -0.029 0.000 2.436 11 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 11 S C 1.968 176.540 174.600 -0.047 0.000 1.014 11 S CA 1.024 59.202 58.200 -0.038 0.000 0.950 11 S CB -0.026 63.153 63.200 -0.035 0.000 0.784 11 S HN 0.627 nan 8.310 nan 0.000 0.504 12 E N 1.794 121.976 120.200 -0.030 0.000 2.047 12 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 12 E C 1.818 178.425 176.600 0.011 0.000 0.987 12 E CA 1.030 57.422 56.400 -0.014 0.000 0.799 12 E CB -0.323 29.377 29.700 0.000 0.000 0.752 12 E HN 0.425 nan 8.360 nan 0.000 0.449 13 L N 0.613 121.841 121.223 0.008 0.000 2.141 13 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 13 L C 1.751 178.619 176.870 -0.003 0.000 1.094 13 L CA 1.087 55.943 54.840 0.027 0.000 0.763 13 L CB -0.389 41.672 42.059 0.004 0.000 0.908 13 L HN 0.113 nan 8.230 nan 0.000 0.437 14 D N 0.004 120.377 120.400 -0.046 0.000 2.263 14 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 14 D C 2.112 178.317 176.300 -0.158 0.000 0.971 14 D CA 0.969 54.925 54.000 -0.073 0.000 0.867 14 D CB -0.024 40.738 40.800 -0.063 0.000 0.929 14 D HN 0.433 nan 8.370 nan 0.000 0.492 15 Q N -1.072 118.561 119.800 -0.279 0.000 2.472 15 Q HA -0.054 4.286 4.340 -0.000 0.000 0.208 15 Q C 0.835 176.365 176.000 -0.784 0.000 0.958 15 Q CA 0.783 56.202 55.803 -0.639 0.000 0.932 15 Q CB 0.212 28.366 28.738 -0.973 0.000 1.007 15 Q HN 0.498 nan 8.270 nan 0.000 0.508 16 H N -2.200 116.763 119.070 -0.179 0.000 3.266 16 H HA 0.249 4.805 4.556 0.000 0.000 0.246 16 H C -0.530 174.760 175.328 -0.063 0.000 0.998 16 H CA -0.224 55.757 56.048 -0.112 0.000 1.152 16 H CB 1.170 30.871 29.762 -0.102 0.000 1.466 16 H HN -0.041 nan 8.280 nan 0.000 0.481 17 I N 1.593 122.192 120.570 0.049 0.000 2.530 17 I HA 0.210 4.380 4.170 -0.000 0.000 0.297 17 I C -0.752 175.374 176.117 0.015 0.000 1.011 17 I CA -0.624 60.698 61.300 0.036 0.000 1.107 17 I CB 2.211 40.230 38.000 0.032 0.000 1.285 17 I HN 0.027 nan 8.210 nan 0.000 0.436 18 I N 4.209 124.797 120.570 0.030 0.000 2.412 18 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 18 I C 0.916 177.052 176.117 0.033 0.000 0.987 18 I CA 0.015 61.331 61.300 0.026 0.000 1.180 18 I CB 0.673 38.698 38.000 0.042 0.000 1.340 18 I HN 0.830 nan 8.210 nan 0.000 0.455 19 G N 6.030 114.842 108.800 0.021 0.000 2.569 19 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.259 19 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.259 19 G C -0.155 174.760 174.900 0.025 0.000 1.263 19 G CA -0.056 45.057 45.100 0.022 0.000 0.928 19 G HN 0.675 nan 8.290 nan 0.000 0.572 20 Q N -2.919 116.899 119.800 0.030 0.000 2.451 20 Q HA -0.254 4.086 4.340 -0.000 0.000 0.305 20 Q C 1.708 177.725 176.000 0.028 0.000 1.345 20 Q CA 1.990 57.815 55.803 0.035 0.000 0.854 20 Q CB -2.251 26.514 28.738 0.045 0.000 1.162 20 Q HN 2.144 nan 8.270 nan 0.000 0.440 21 A N 0.220 123.053 122.820 0.021 0.000 1.883 21 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 21 A C 1.684 179.280 177.584 0.020 0.000 1.186 21 A CA 1.794 53.840 52.037 0.016 0.000 0.624 21 A CB -0.090 18.916 19.000 0.010 0.000 0.822 21 A HN 0.419 nan 8.150 nan 0.000 0.444 22 D N 0.117 120.531 120.400 0.023 0.000 2.104 22 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 22 D C 2.280 178.600 176.300 0.034 0.000 0.994 22 D CA 1.640 55.656 54.000 0.026 0.000 0.830 22 D CB -0.558 40.258 40.800 0.026 0.000 0.959 22 D HN 0.425 nan 8.370 nan 0.000 0.452 23 A N 1.355 124.200 122.820 0.042 0.000 1.865 23 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 23 A C 2.061 179.672 177.584 0.045 0.000 1.191 23 A CA 1.758 53.827 52.037 0.053 0.000 0.623 23 A CB -0.500 18.538 19.000 0.065 0.000 0.826 23 A HN 0.169 nan 8.150 nan 0.000 0.444 24 K N -0.903 119.517 120.400 0.034 0.000 2.113 24 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 24 K C 2.345 178.958 176.600 0.022 0.000 1.047 24 K CA 1.641 57.942 56.287 0.024 0.000 0.928 24 K CB -0.178 32.331 32.500 0.014 0.000 0.716 24 K HN 0.397 nan 8.250 nan 0.000 0.446 25 R N 0.373 120.887 120.500 0.023 0.000 2.066 25 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 25 R C 2.356 178.673 176.300 0.029 0.000 1.131 25 R CA 1.297 57.410 56.100 0.021 0.000 0.955 25 R CB -0.230 30.081 30.300 0.019 0.000 0.851 25 R HN 0.211 nan 8.270 nan 0.000 0.432 26 A N 0.376 123.218 122.820 0.036 0.000 1.902 26 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 26 A C 2.198 179.813 177.584 0.052 0.000 1.181 26 A CA 1.864 53.928 52.037 0.045 0.000 0.623 26 A CB -0.699 18.332 19.000 0.051 0.000 0.818 26 A HN 0.312 nan 8.150 nan 0.000 0.443 27 V N -2.898 117.049 119.914 0.054 0.000 2.871 27 V HA 0.136 4.256 4.120 -0.000 0.000 0.256 27 V C 2.404 178.525 176.094 0.045 0.000 1.082 27 V CA 1.459 63.793 62.300 0.058 0.000 1.105 27 V CB -1.184 30.675 31.823 0.060 0.000 0.713 27 V HN 0.486 nan 8.190 nan 0.000 0.473 28 A N 0.983 123.823 122.820 0.033 0.000 1.873 28 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 28 A C 2.188 179.791 177.584 0.032 0.000 1.186 28 A CA 1.971 54.022 52.037 0.023 0.000 0.616 28 A CB -0.617 18.389 19.000 0.011 0.000 0.823 28 A HN 0.520 nan 8.150 nan 0.000 0.442 29 I N -0.162 120.430 120.570 0.037 0.000 2.226 29 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 29 I C 2.973 179.126 176.117 0.061 0.000 1.100 29 I CA 1.093 62.421 61.300 0.047 0.000 1.374 29 I CB -0.264 37.762 38.000 0.044 0.000 1.057 29 I HN 0.367 nan 8.210 nan 0.000 0.413 30 A N 0.396 123.253 122.820 0.061 0.000 1.902 30 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 30 A C 2.225 179.854 177.584 0.074 0.000 1.181 30 A CA 1.623 53.702 52.037 0.071 0.000 0.623 30 A CB -0.745 18.300 19.000 0.075 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.443 31 L N -0.729 120.534 121.223 0.067 0.000 2.109 31 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 31 L C 2.324 179.251 176.870 0.095 0.000 1.086 31 L CA 2.110 56.991 54.840 0.069 0.000 0.760 31 L CB -0.559 41.529 42.059 0.047 0.000 0.910 31 L HN 0.332 nan 8.230 nan 0.000 0.437 32 R N 0.168 120.721 120.500 0.088 0.000 2.120 32 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 32 R C 1.946 178.370 176.300 0.207 0.000 1.123 32 R CA 1.398 57.576 56.100 0.130 0.000 0.975 32 R CB -0.786 29.561 30.300 0.078 0.000 0.866 32 R HN 0.430 nan 8.270 nan 0.000 0.446 33 N N 0.281 119.065 118.700 0.140 0.000 2.289 33 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 33 N C 1.536 177.106 175.510 0.100 0.000 1.016 33 N CA 0.931 54.053 53.050 0.120 0.000 0.872 33 N CB -0.153 38.386 38.487 0.085 0.000 0.973 33 N HN 0.155 nan 8.380 nan 0.000 0.433 34 R N -0.517 120.049 120.500 0.110 0.000 2.073 34 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 34 R C 1.932 178.276 176.300 0.072 0.000 1.134 34 R CA 1.298 57.441 56.100 0.070 0.000 0.952 34 R CB -0.554 29.795 30.300 0.082 0.000 0.850 34 R HN 0.350 nan 8.270 nan 0.000 0.433 35 W N 1.266 122.560 121.300 -0.010 0.000 2.335 35 W HA -0.183 4.477 4.660 0.000 0.000 0.311 35 W C 1.803 178.316 176.519 -0.011 0.000 1.213 35 W CA 1.594 58.933 57.345 -0.010 0.000 1.274 35 W CB -0.103 29.354 29.460 -0.005 0.000 1.148 35 W HN -0.050 nan 8.180 nan 0.000 0.498 36 R N 0.032 120.555 120.500 0.038 0.000 2.080 36 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 36 R C 2.384 178.528 176.300 -0.259 0.000 1.137 36 R CA 2.357 58.359 56.100 -0.164 0.000 0.943 36 R CB -0.872 29.481 30.300 0.088 0.000 0.846 36 R HN 0.326 nan 8.270 nan 0.000 0.431 37 R N 0.210 120.623 120.500 -0.145 0.000 2.193 37 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 37 R C 1.616 177.796 176.300 -0.200 0.000 1.110 37 R CA 1.104 57.115 56.100 -0.147 0.000 0.988 37 R CB -0.191 30.043 30.300 -0.109 0.000 0.871 37 R HN 0.108 nan 8.270 nan 0.000 0.458 38 M N 0.604 120.050 119.600 -0.256 0.000 2.630 38 M HA -0.008 4.472 4.480 -0.000 0.000 0.254 38 M C 0.956 177.077 176.300 -0.298 0.000 1.092 38 M CA 1.191 56.341 55.300 -0.251 0.000 1.087 38 M CB -0.115 32.340 32.600 -0.241 0.000 1.453 38 M HN 0.171 nan 8.290 nan 0.000 0.509 39 Q N -0.454 119.116 119.800 -0.383 0.000 2.356 39 Q HA 0.319 4.659 4.340 -0.000 0.000 0.205 39 Q C 0.215 176.088 176.000 -0.212 0.000 0.901 39 Q CA 0.215 55.801 55.803 -0.362 0.000 0.938 39 Q CB 0.386 28.791 28.738 -0.556 0.000 1.081 39 Q HN 0.405 nan 8.270 nan 0.000 0.517 40 L N 0.711 121.833 121.223 -0.169 0.000 2.454 40 L HA 0.265 4.605 4.340 -0.000 0.000 0.256 40 L C 0.354 177.179 176.870 -0.075 0.000 1.136 40 L CA -0.914 53.864 54.840 -0.103 0.000 0.804 40 L CB 0.502 42.513 42.059 -0.080 0.000 1.181 40 L HN 0.019 nan 8.230 nan 0.000 0.469 41 Q N 0.698 120.469 119.800 -0.049 0.000 2.267 41 Q HA 0.033 4.373 4.340 -0.000 0.000 0.255 41 Q C 0.574 176.560 176.000 -0.022 0.000 0.923 41 Q CA -0.237 55.545 55.803 -0.036 0.000 0.925 41 Q CB 1.393 30.114 28.738 -0.028 0.000 1.195 41 Q HN 0.475 nan 8.270 nan 0.000 0.417 42 E N 4.232 124.419 120.200 -0.021 0.000 2.246 42 E HA -0.257 4.093 4.350 -0.000 0.000 0.232 42 E C -1.148 175.453 176.600 0.002 0.000 1.087 42 E CA 2.742 59.136 56.400 -0.011 0.000 0.964 42 E CB -1.130 28.547 29.700 -0.039 0.000 0.827 42 E HN 0.520 nan 8.360 nan 0.000 0.476 43 P HA -0.196 nan 4.420 nan 0.000 0.206 43 P C 1.759 179.084 177.300 0.043 0.000 1.142 43 P CA 1.622 64.721 63.100 -0.001 0.000 0.946 43 P CB -0.255 31.441 31.700 -0.007 0.000 0.777 44 L N -1.238 120.001 121.223 0.026 0.000 2.079 44 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 44 L C 2.805 179.700 176.870 0.042 0.000 1.081 44 L CA 1.450 56.308 54.840 0.031 0.000 0.752 44 L CB -0.465 41.598 42.059 0.008 0.000 0.896 44 L HN -0.088 nan 8.230 nan 0.000 0.433 45 R N -1.317 119.201 120.500 0.030 0.000 2.170 45 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 45 R C 2.078 178.414 176.300 0.059 0.000 1.145 45 R CA 1.668 57.774 56.100 0.010 0.000 0.984 45 R CB -0.163 30.132 30.300 -0.008 0.000 0.869 45 R HN 0.395 nan 8.270 nan 0.000 0.455 46 H N 0.173 119.250 119.070 0.011 0.000 2.329 46 H HA 0.074 4.630 4.556 -0.000 0.000 0.306 46 H C 1.733 177.137 175.328 0.127 0.000 1.062 46 H CA 1.484 57.584 56.048 0.088 0.000 1.364 46 H CB 0.220 30.022 29.762 0.066 0.000 1.409 46 H HN 0.179 nan 8.280 nan 0.000 0.519 47 E N 0.408 120.722 120.200 0.191 0.000 2.171 47 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 47 E C 0.641 177.297 176.600 0.094 0.000 0.997 47 E CA 0.615 57.085 56.400 0.116 0.000 0.810 47 E CB -0.662 29.086 29.700 0.080 0.000 0.738 47 E HN 0.211 nan 8.360 nan 0.000 0.467 48 V N 2.250 122.221 119.914 0.095 0.000 2.530 48 V HA 0.203 4.323 4.120 -0.000 0.000 0.282 48 V C 0.005 176.187 176.094 0.148 0.000 1.048 48 V CA 0.092 62.443 62.300 0.085 0.000 0.997 48 V CB 1.097 32.948 31.823 0.047 0.000 0.987 48 V HN 0.273 nan 8.190 nan 0.000 0.477 49 T N 4.678 119.300 114.554 0.113 0.000 2.930 49 T HA 0.702 5.052 4.350 -0.000 0.000 0.290 49 T C -2.832 171.934 174.700 0.110 0.000 1.052 49 T CA -2.102 60.076 62.100 0.131 0.000 1.017 49 T CB 1.484 70.375 68.868 0.037 0.000 1.137 49 T HN 0.562 nan 8.240 nan 0.000 0.511 50 P HA 0.157 nan 4.420 nan 0.000 0.266 50 P C -0.658 176.696 177.300 0.090 0.000 1.193 50 P CA -0.241 62.927 63.100 0.113 0.000 0.770 50 P CB 0.286 32.067 31.700 0.136 0.000 0.836 51 K N 2.854 123.304 120.400 0.083 0.000 2.354 51 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 51 K C -0.189 176.460 176.600 0.082 0.000 1.062 51 K CA -0.479 55.849 56.287 0.068 0.000 0.971 51 K CB -0.030 32.504 32.500 0.056 0.000 1.305 51 K HN 0.337 nan 8.250 nan 0.000 0.449 52 N N 2.362 121.117 118.700 0.092 0.000 2.441 52 N HA 0.121 4.861 4.740 -0.000 0.000 0.251 52 N C 0.256 175.818 175.510 0.087 0.000 1.242 52 N CA 0.201 53.321 53.050 0.117 0.000 0.898 52 N CB 0.841 39.408 38.487 0.133 0.000 1.100 52 N HN 0.385 nan 8.380 nan 0.000 0.443 53 I N 1.243 121.874 120.570 0.102 0.000 2.493 53 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 53 I C -0.350 175.812 176.117 0.076 0.000 0.998 53 I CA -0.957 60.394 61.300 0.085 0.000 1.137 53 I CB 1.655 39.716 38.000 0.102 0.000 1.310 53 I HN 0.179 nan 8.210 nan 0.000 0.445 54 L N 7.134 128.392 121.223 0.058 0.000 2.318 54 L HA 0.528 4.868 4.340 -0.000 0.000 0.277 54 L C -0.823 176.093 176.870 0.076 0.000 1.008 54 L CA -0.170 54.705 54.840 0.058 0.000 0.846 54 L CB 1.004 43.080 42.059 0.028 0.000 1.220 54 L HN 0.526 nan 8.230 nan 0.000 0.423 55 M N 6.227 125.893 119.600 0.109 0.000 2.157 55 M HA 0.446 4.926 4.480 -0.000 0.000 0.354 55 M C -0.807 175.592 176.300 0.165 0.000 1.170 55 M CA -0.039 55.340 55.300 0.132 0.000 1.060 55 M CB 1.196 33.901 32.600 0.175 0.000 1.615 55 M HN 0.447 nan 8.290 nan 0.000 0.460 56 I N 2.654 123.315 120.570 0.151 0.000 2.362 56 I HA 0.782 4.952 4.170 -0.000 0.000 0.289 56 I C 0.338 176.548 176.117 0.156 0.000 0.994 56 I CA -0.357 61.067 61.300 0.207 0.000 1.158 56 I CB 1.658 39.745 38.000 0.146 0.000 1.315 56 I HN 0.818 nan 8.210 nan 0.000 0.451 57 G N 5.878 114.772 108.800 0.157 0.000 2.579 57 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 57 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 57 G C -3.340 171.622 174.900 0.103 0.000 1.484 57 G CA -0.978 44.193 45.100 0.119 0.000 0.813 57 G HN 0.205 nan 8.290 nan 0.000 0.515 58 P HA 0.291 nan 4.420 nan 0.000 0.272 58 P C 0.399 177.744 177.300 0.075 0.000 1.240 58 P CA -0.048 63.095 63.100 0.071 0.000 0.791 58 P CB 0.374 32.113 31.700 0.065 0.000 0.978 59 T N 0.884 115.475 114.554 0.062 0.000 2.934 59 T HA 0.278 4.628 4.350 -0.000 0.000 0.306 59 T C 1.139 175.888 174.700 0.081 0.000 1.042 59 T CA 1.177 63.316 62.100 0.064 0.000 1.145 59 T CB -0.697 68.199 68.868 0.047 0.000 0.982 59 T HN 0.854 nan 8.240 nan 0.000 0.544 60 G N 1.758 110.606 108.800 0.080 0.000 2.366 60 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.299 60 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.299 60 G C 0.539 175.508 174.900 0.114 0.000 1.020 60 G CA 0.283 45.435 45.100 0.086 0.000 1.026 60 G HN 1.414 nan 8.290 nan 0.000 0.512 61 V N -3.503 116.476 119.914 0.108 0.000 3.380 61 V HA 0.726 4.846 4.120 -0.000 0.000 0.307 61 V C 1.549 177.701 176.094 0.097 0.000 1.434 61 V CA 0.983 63.354 62.300 0.118 0.000 1.075 61 V CB 0.168 32.056 31.823 0.109 0.000 0.954 61 V HN 2.100 nan 8.190 nan 0.000 0.444 62 G N 0.854 109.701 108.800 0.079 0.000 2.296 62 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.188 62 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.188 62 G C 0.830 175.755 174.900 0.040 0.000 1.000 62 G CA 0.227 45.359 45.100 0.053 0.000 0.672 62 G HN 0.420 nan 8.290 nan 0.000 0.483 63 K N 0.309 120.763 120.400 0.089 0.000 2.034 63 K HA -0.154 4.166 4.320 -0.000 0.000 0.214 63 K C 2.471 179.066 176.600 -0.009 0.000 1.051 63 K CA 2.159 58.535 56.287 0.147 0.000 0.931 63 K CB -0.577 32.101 32.500 0.297 0.000 0.715 63 K HN 0.397 nan 8.250 nan 0.000 0.446 64 T N 0.960 115.423 114.554 -0.150 0.000 2.737 64 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 64 T C 1.823 176.303 174.700 -0.366 0.000 1.038 64 T CA 1.426 63.212 62.100 -0.523 0.000 1.144 64 T CB -0.194 68.477 68.868 -0.328 0.000 0.866 64 T HN 0.216 nan 8.240 nan 0.000 0.434 65 E N 0.920 121.002 120.200 -0.197 0.000 2.077 65 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 65 E C 1.996 178.490 176.600 -0.178 0.000 0.989 65 E CA 0.827 57.122 56.400 -0.175 0.000 0.800 65 E CB -0.515 29.133 29.700 -0.087 0.000 0.746 65 E HN 0.496 nan 8.360 nan 0.000 0.452 66 I N 0.038 120.540 120.570 -0.112 0.000 2.163 66 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 66 I C 2.274 178.319 176.117 -0.119 0.000 1.085 66 I CA 1.290 62.544 61.300 -0.076 0.000 1.347 66 I CB -0.339 37.660 38.000 -0.002 0.000 1.044 66 I HN 0.158 nan 8.210 nan 0.000 0.408 67 A N 0.421 123.155 122.820 -0.145 0.000 1.902 67 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 67 A C 2.406 179.742 177.584 -0.414 0.000 1.181 67 A CA 1.502 53.460 52.037 -0.132 0.000 0.623 67 A CB -0.574 18.416 19.000 -0.017 0.000 0.818 67 A HN 0.297 nan 8.150 nan 0.000 0.443 68 R N -1.013 119.109 120.500 -0.629 0.000 2.073 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 68 R C 2.416 178.392 176.300 -0.540 0.000 1.134 68 R CA 1.366 56.944 56.100 -0.869 0.000 0.952 68 R CB -0.270 29.653 30.300 -0.629 0.000 0.850 68 R HN 0.344 nan 8.270 nan 0.000 0.433 69 R N 0.740 121.019 120.500 -0.368 0.000 2.096 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 69 R C 2.269 178.440 176.300 -0.215 0.000 1.127 69 R CA 0.811 56.731 56.100 -0.300 0.000 0.968 69 R CB -0.931 29.210 30.300 -0.265 0.000 0.861 69 R HN 0.197 nan 8.270 nan 0.000 0.440 70 L N 0.953 122.068 121.223 -0.181 0.000 2.012 70 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 70 L C 2.243 179.052 176.870 -0.102 0.000 1.073 70 L CA 2.201 56.979 54.840 -0.104 0.000 0.748 70 L CB -0.703 41.322 42.059 -0.056 0.000 0.891 70 L HN 0.170 nan 8.230 nan 0.000 0.431 71 A N -0.876 121.845 122.820 -0.165 0.000 1.972 71 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 71 A C 2.323 179.845 177.584 -0.105 0.000 1.169 71 A CA 1.882 53.855 52.037 -0.107 0.000 0.635 71 A CB -0.567 18.339 19.000 -0.156 0.000 0.810 71 A HN 0.460 nan 8.150 nan 0.000 0.446 72 K N 0.390 120.690 120.400 -0.167 0.000 2.025 72 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 72 K C 1.715 178.267 176.600 -0.080 0.000 1.049 72 K CA 1.741 57.951 56.287 -0.129 0.000 0.933 72 K CB -0.657 31.735 32.500 -0.180 0.000 0.714 72 K HN 0.485 nan 8.250 nan 0.000 0.438 73 L N -1.611 119.565 121.223 -0.079 0.000 2.362 73 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 73 L C 1.875 178.729 176.870 -0.026 0.000 1.134 73 L CA 1.681 56.496 54.840 -0.042 0.000 0.807 73 L CB -0.681 41.357 42.059 -0.035 0.000 0.927 73 L HN 0.084 nan 8.230 nan 0.000 0.447 74 A N -0.338 122.467 122.820 -0.025 0.000 2.220 74 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 74 A C 1.102 178.688 177.584 0.003 0.000 1.176 74 A CA 0.392 52.428 52.037 -0.002 0.000 0.834 74 A CB -0.587 18.418 19.000 0.008 0.000 0.868 74 A HN 0.585 nan 8.150 nan 0.000 0.488 75 N N -1.695 117.000 118.700 -0.009 0.000 2.727 75 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 75 N C -0.340 175.176 175.510 0.010 0.000 1.040 75 N CA 0.779 53.827 53.050 -0.003 0.000 0.712 75 N CB -1.379 37.109 38.487 0.001 0.000 0.912 75 N HN 0.788 nan 8.380 nan 0.000 0.545 76 A N 0.457 123.287 122.820 0.018 0.000 2.355 76 A HA 0.775 5.095 4.320 -0.000 0.000 0.324 76 A C -2.445 175.178 177.584 0.066 0.000 1.117 76 A CA -1.425 50.635 52.037 0.038 0.000 0.785 76 A CB 1.101 20.129 19.000 0.046 0.000 1.254 76 A HN 0.204 nan 8.150 nan 0.000 0.453 77 P HA 0.318 nan 4.420 nan 0.000 0.267 77 P C -1.115 176.257 177.300 0.120 0.000 1.205 77 P CA 0.535 63.672 63.100 0.061 0.000 0.765 77 P CB 0.099 31.807 31.700 0.013 0.000 0.828 78 F N 4.903 124.837 119.950 -0.027 0.000 2.563 78 F HA 0.741 5.268 4.527 -0.000 0.000 0.316 78 F C -1.292 174.506 175.800 -0.004 0.000 1.076 78 F CA -1.128 56.859 58.000 -0.022 0.000 0.921 78 F CB 1.375 40.357 39.000 -0.031 0.000 1.209 78 F HN 0.154 nan 8.300 nan 0.000 0.462 79 I N 4.577 124.544 120.570 -1.006 0.000 2.680 79 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 79 I C -1.936 173.703 176.117 -0.797 0.000 1.244 79 I CA -0.449 60.480 61.300 -0.619 0.000 1.042 79 I CB 1.922 39.766 38.000 -0.260 0.000 1.277 79 I HN 0.646 nan 8.210 nan 0.000 0.423 80 K N 7.323 127.499 120.400 -0.373 0.000 2.292 80 K HA 0.871 5.191 4.320 -0.000 0.000 0.257 80 K C -1.629 175.005 176.600 0.058 0.000 0.940 80 K CA -0.620 55.637 56.287 -0.050 0.000 0.811 80 K CB 1.768 34.366 32.500 0.164 0.000 1.120 80 K HN 0.563 nan 8.250 nan 0.000 0.428 81 V N -0.120 119.865 119.914 0.119 0.000 3.007 81 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 81 V C -1.125 175.040 176.094 0.117 0.000 1.120 81 V CA -1.023 61.347 62.300 0.118 0.000 0.980 81 V CB 1.740 33.678 31.823 0.192 0.000 1.033 81 V HN 0.856 nan 8.190 nan 0.000 0.429 82 E N 1.823 122.059 120.200 0.061 0.000 2.167 82 E HA 0.697 5.047 4.350 -0.000 0.000 0.284 82 E C 1.009 177.645 176.600 0.060 0.000 1.016 82 E CA 0.329 56.748 56.400 0.032 0.000 0.817 82 E CB 1.614 31.300 29.700 -0.023 0.000 1.080 82 E HN 1.007 nan 8.360 nan 0.000 0.397 83 A N 2.970 125.844 122.820 0.090 0.000 1.986 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 83 A C 1.978 179.662 177.584 0.166 0.000 1.171 83 A CA 2.270 54.406 52.037 0.165 0.000 0.640 83 A CB -0.911 18.123 19.000 0.056 0.000 0.811 83 A HN 0.741 nan 8.150 nan 0.000 0.451 84 T N -0.912 113.661 114.554 0.031 0.000 2.995 84 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 84 T C 1.505 176.152 174.700 -0.088 0.000 1.091 84 T CA 1.248 63.341 62.100 -0.011 0.000 1.128 84 T CB -0.434 68.412 68.868 -0.037 0.000 0.891 84 T HN 0.756 nan 8.240 nan 0.000 0.492 85 K N 0.632 120.877 120.400 -0.259 0.000 2.611 85 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 85 K C 0.186 176.429 176.600 -0.594 0.000 1.026 85 K CA 0.411 56.434 56.287 -0.440 0.000 1.063 85 K CB -0.583 31.583 32.500 -0.557 0.000 0.839 85 K HN 0.455 nan 8.250 nan 0.000 0.505 86 F N -0.300 119.628 119.950 -0.037 0.000 2.729 86 F HA 0.209 4.735 4.527 -0.000 0.000 0.315 86 F C 1.403 177.177 175.800 -0.042 0.000 1.102 86 F CA -0.570 57.400 58.000 -0.050 0.000 1.204 86 F CB 0.694 39.661 39.000 -0.055 0.000 1.052 86 F HN -0.059 nan 8.300 nan 0.000 0.551 87 T N -0.061 114.549 114.554 0.094 0.000 2.803 87 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 87 T C 1.571 176.298 174.700 0.045 0.000 1.052 87 T CA 1.843 63.977 62.100 0.057 0.000 1.136 87 T CB -0.041 68.842 68.868 0.024 0.000 0.864 87 T HN 0.204 nan 8.240 nan 0.000 0.467 88 E N 0.168 120.390 120.200 0.037 0.000 2.110 88 E HA 0.253 4.603 4.350 -0.000 0.000 0.193 88 E C 0.747 177.367 176.600 0.033 0.000 0.950 88 E CA 0.042 56.462 56.400 0.034 0.000 0.840 88 E CB -0.437 29.284 29.700 0.035 0.000 0.809 88 E HN 0.072 nan 8.360 nan 0.000 0.465 89 V N 1.019 120.945 119.914 0.020 0.000 5.791 89 V HA -0.195 3.925 4.120 -0.000 0.000 0.241 89 V C 0.548 176.636 176.094 -0.009 0.000 0.700 89 V CA 1.019 63.307 62.300 -0.020 0.000 0.848 89 V CB -0.866 30.965 31.823 0.013 0.000 0.947 89 V HN 0.484 nan 8.190 nan 0.000 0.423 90 G N 5.614 114.425 108.800 0.019 0.000 3.519 90 G HA2 0.574 4.534 3.960 -0.000 0.000 0.269 90 G HA3 0.574 4.534 3.960 -0.000 0.000 0.269 90 G C -0.308 174.738 174.900 0.243 0.000 1.028 90 G CA 0.297 45.474 45.100 0.129 0.000 0.809 90 G HN 1.968 nan 8.290 nan 0.000 0.521 91 Y N -3.724 116.593 120.300 0.027 0.000 2.732 91 Y HA 0.490 5.040 4.550 -0.000 0.000 0.342 91 Y C -0.938 174.980 175.900 0.030 0.000 1.203 91 Y CA -1.643 56.471 58.100 0.022 0.000 1.092 91 Y CB 0.729 39.199 38.460 0.016 0.000 1.345 91 Y HN -0.137 nan 8.280 nan 0.000 0.458 92 V N 2.952 122.939 119.914 0.121 0.000 2.393 92 V HA 0.445 4.565 4.120 -0.000 0.000 0.257 92 V C 0.829 176.950 176.094 0.046 0.000 1.040 92 V CA 1.546 63.869 62.300 0.038 0.000 1.097 92 V CB -0.427 31.440 31.823 0.073 0.000 1.101 92 V HN 1.381 nan 8.190 nan 0.000 0.479 93 G N 4.505 113.219 108.800 -0.144 0.000 3.658 93 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 93 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 93 G C 0.599 175.363 174.900 -0.226 0.000 0.917 93 G CA 0.121 45.178 45.100 -0.071 0.000 0.865 93 G HN 0.593 nan 8.290 nan 0.000 0.652 94 K N 1.157 121.252 120.400 -0.508 0.000 2.447 94 K HA 0.263 4.583 4.320 -0.000 0.000 0.205 94 K C 0.407 177.016 176.600 0.015 0.000 1.059 94 K CA 0.160 56.243 56.287 -0.341 0.000 1.065 94 K CB 0.352 32.447 32.500 -0.674 0.000 0.885 94 K HN 0.559 nan 8.250 nan 0.000 0.545 95 E N -0.001 120.189 120.200 -0.018 0.000 2.277 95 E HA 0.091 4.441 4.350 -0.000 0.000 0.274 95 E C 0.908 177.489 176.600 -0.032 0.000 1.022 95 E CA -0.644 55.762 56.400 0.011 0.000 0.853 95 E CB 1.710 31.375 29.700 -0.058 0.000 1.086 95 E HN -0.230 nan 8.360 nan 0.000 0.397 96 V N 2.374 122.107 119.914 -0.301 0.000 2.357 96 V HA -0.330 3.790 4.120 -0.000 0.000 0.257 96 V C 1.411 177.338 176.094 -0.279 0.000 1.082 96 V CA 2.357 64.287 62.300 -0.617 0.000 1.078 96 V CB -0.659 30.832 31.823 -0.554 0.000 0.663 96 V HN 0.787 nan 8.190 nan 0.000 0.455 97 D N 0.201 120.517 120.400 -0.140 0.000 2.351 97 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 97 D C 2.294 178.585 176.300 -0.016 0.000 0.968 97 D CA 1.455 55.416 54.000 -0.065 0.000 0.899 97 D CB -0.090 40.684 40.800 -0.044 0.000 0.907 97 D HN 0.685 nan 8.370 nan 0.000 0.514 98 S N 0.680 116.388 115.700 0.013 0.000 2.382 98 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 98 S C 2.238 176.880 174.600 0.070 0.000 1.027 98 S CA 0.331 58.568 58.200 0.061 0.000 0.991 98 S CB -0.523 62.742 63.200 0.108 0.000 0.823 98 S HN 0.276 nan 8.310 nan 0.000 0.469 99 I N 1.773 122.386 120.570 0.072 0.000 2.087 99 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 99 I C 2.276 178.413 176.117 0.033 0.000 1.054 99 I CA 1.418 62.757 61.300 0.065 0.000 1.311 99 I CB -0.624 37.399 38.000 0.038 0.000 1.024 99 I HN 0.270 nan 8.210 nan 0.000 0.402 100 I N 0.616 121.202 120.570 0.026 0.000 2.286 100 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 100 I C 2.668 178.806 176.117 0.035 0.000 1.115 100 I CA 1.559 62.873 61.300 0.024 0.000 1.392 100 I CB -1.312 36.706 38.000 0.029 0.000 1.065 100 I HN 0.282 nan 8.210 nan 0.000 0.418 101 R N 0.567 121.093 120.500 0.043 0.000 2.066 101 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 101 R C 1.916 178.259 176.300 0.071 0.000 1.131 101 R CA 1.452 57.590 56.100 0.062 0.000 0.955 101 R CB -0.312 30.018 30.300 0.050 0.000 0.851 101 R HN 0.338 nan 8.270 nan 0.000 0.432 102 D N 1.104 121.539 120.400 0.057 0.000 2.104 102 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 102 D C 1.851 178.174 176.300 0.037 0.000 0.994 102 D CA 0.949 54.980 54.000 0.052 0.000 0.830 102 D CB -0.372 40.456 40.800 0.047 0.000 0.959 102 D HN 0.035 nan 8.370 nan 0.000 0.452 103 L N 0.803 122.035 121.223 0.015 0.000 2.042 103 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 103 L C 2.111 178.983 176.870 0.003 0.000 1.076 103 L CA 1.861 56.695 54.840 -0.010 0.000 0.749 103 L CB -0.999 41.037 42.059 -0.039 0.000 0.893 103 L HN -0.034 nan 8.230 nan 0.000 0.432 104 T N -0.670 113.900 114.554 0.026 0.000 2.867 104 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 104 T C 1.371 176.071 174.700 0.000 0.000 1.057 104 T CA 1.423 63.534 62.100 0.018 0.000 1.136 104 T CB -0.345 68.578 68.868 0.090 0.000 0.874 104 T HN 0.410 nan 8.240 nan 0.000 0.466 105 D N 1.011 121.467 120.400 0.093 0.000 2.077 105 D HA -0.024 4.616 4.640 -0.000 0.000 0.196 105 D C 2.391 178.714 176.300 0.038 0.000 0.986 105 D CA 1.027 55.104 54.000 0.128 0.000 0.829 105 D CB -0.452 40.428 40.800 0.134 0.000 0.983 105 D HN 0.156 nan 8.370 nan 0.000 0.453 106 S N -0.146 115.573 115.700 0.031 0.000 2.420 106 S HA -0.173 4.297 4.470 -0.000 0.000 0.237 106 S C 1.736 176.336 174.600 -0.000 0.000 1.023 106 S CA 1.049 59.261 58.200 0.021 0.000 0.991 106 S CB -0.229 62.987 63.200 0.027 0.000 0.792 106 S HN 0.363 nan 8.310 nan 0.000 0.488 107 A N 0.229 123.033 122.820 -0.027 0.000 2.302 107 A HA 0.515 4.835 4.320 -0.000 0.000 0.219 107 A C 1.500 179.031 177.584 -0.089 0.000 1.243 107 A CA 0.514 52.523 52.037 -0.048 0.000 0.856 107 A CB -0.883 18.084 19.000 -0.054 0.000 0.893 107 A HN 0.758 nan 8.150 nan 0.000 0.491 108 G N -1.298 107.448 108.800 -0.091 0.000 2.258 108 G HA2 0.161 4.121 3.960 -0.000 0.000 0.274 108 G HA3 0.161 4.121 3.960 -0.000 0.000 0.274 108 G C 1.363 176.106 174.900 -0.261 0.000 1.021 108 G CA 0.752 45.785 45.100 -0.111 0.000 0.798 108 G HN 2.370 nan 8.290 nan 0.000 0.507 245 I N 0.213 120.754 120.570 -0.048 0.000 2.361 245 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 245 I C 1.765 177.880 176.117 -0.002 0.000 1.133 245 I CA 1.429 62.720 61.300 -0.015 0.000 1.413 245 I CB -0.037 37.969 38.000 0.011 0.000 1.073 245 I HN 0.609 nan 8.210 nan 0.000 0.424 246 D N 1.396 121.795 120.400 -0.002 0.000 2.084 246 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 246 D C 2.285 178.587 176.300 0.003 0.000 0.990 246 D CA 1.583 55.586 54.000 0.005 0.000 0.826 246 D CB -0.381 40.421 40.800 0.003 0.000 0.971 246 D HN 0.318 nan 8.370 nan 0.000 0.453 247 A N 0.723 123.540 122.820 -0.005 0.000 1.908 247 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 247 A C 2.519 180.102 177.584 -0.002 0.000 1.181 247 A CA 1.469 53.504 52.037 -0.003 0.000 0.627 247 A CB -0.856 18.139 19.000 -0.008 0.000 0.818 247 A HN 0.156 nan 8.150 nan 0.000 0.445 248 V N 0.019 119.927 119.914 -0.009 0.000 2.295 248 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 248 V C 2.434 178.526 176.094 -0.003 0.000 1.049 248 V CA 2.279 64.571 62.300 -0.013 0.000 1.024 248 V CB -0.826 30.987 31.823 -0.016 0.000 0.648 248 V HN 0.631 nan 8.190 nan 0.000 0.447 249 E N -0.430 119.778 120.200 0.012 0.000 2.077 249 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 249 E C 2.325 178.960 176.600 0.058 0.000 0.989 249 E CA 1.188 57.609 56.400 0.035 0.000 0.800 249 E CB -0.079 29.647 29.700 0.044 0.000 0.746 249 E HN 0.547 nan 8.360 nan 0.000 0.452 250 Q N -0.348 119.474 119.800 0.036 0.000 2.339 250 Q HA 0.077 4.417 4.340 -0.000 0.000 0.205 250 Q C 0.992 177.007 176.000 0.025 0.000 0.925 250 Q CA 0.617 56.436 55.803 0.028 0.000 0.898 250 Q CB 0.412 29.148 28.738 -0.003 0.000 1.013 250 Q HN 0.257 nan 8.270 nan 0.000 0.504 251 N N -0.108 118.602 118.700 0.017 0.000 2.143 251 N HA 0.102 4.842 4.740 -0.000 0.000 0.222 251 N C 0.417 175.932 175.510 0.007 0.000 1.264 251 N CA 0.175 53.236 53.050 0.018 0.000 0.897 251 N CB 1.234 39.734 38.487 0.021 0.000 1.092 251 N HN 0.024 nan 8.380 nan 0.000 0.516 252 G N 1.361 110.150 108.800 -0.018 0.000 2.491 252 G HA2 0.352 4.312 3.960 -0.000 0.000 0.238 252 G HA3 0.352 4.312 3.960 -0.000 0.000 0.238 252 G C -0.162 174.683 174.900 -0.092 0.000 1.277 252 G CA 0.115 45.184 45.100 -0.052 0.000 0.851 252 G HN 0.022 nan 8.290 nan 0.000 0.573 253 I N 1.344 121.873 120.570 -0.069 0.000 2.498 253 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 253 I C -0.456 175.537 176.117 -0.207 0.000 1.032 253 I CA -0.893 60.369 61.300 -0.063 0.000 1.073 253 I CB 1.608 39.726 38.000 0.195 0.000 1.251 253 I HN 0.108 nan 8.210 nan 0.000 0.426 254 V N 6.470 126.194 119.914 -0.316 0.000 2.444 254 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 254 V C -0.798 175.264 176.094 -0.054 0.000 1.022 254 V CA -0.660 61.461 62.300 -0.298 0.000 0.850 254 V CB 2.182 33.762 31.823 -0.405 0.000 0.992 254 V HN 0.525 nan 8.190 nan 0.000 0.426 255 F N 6.433 126.254 119.950 -0.214 0.000 2.388 255 F HA 0.637 5.164 4.527 -0.000 0.000 0.358 255 F C -0.135 175.675 175.800 0.017 0.000 1.122 255 F CA -0.596 57.393 58.000 -0.019 0.000 1.056 255 F CB 0.895 39.942 39.000 0.078 0.000 1.155 255 F HN 0.364 nan 8.300 nan 0.000 0.461 256 I N 5.987 126.334 120.570 -0.371 0.000 2.306 256 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 256 I C -0.233 175.637 176.117 -0.411 0.000 1.036 256 I CA -0.518 60.646 61.300 -0.227 0.000 1.221 256 I CB 0.498 38.446 38.000 -0.088 0.000 1.385 256 I HN 0.478 nan 8.210 nan 0.000 0.472 257 D N 6.430 126.703 120.400 -0.213 0.000 2.339 257 D HA 0.064 4.704 4.640 -0.000 0.000 0.245 257 D C 0.502 176.758 176.300 -0.072 0.000 1.115 257 D CA 0.307 54.239 54.000 -0.114 0.000 0.917 257 D CB 0.846 41.736 40.800 0.152 0.000 1.192 257 D HN 0.484 nan 8.370 nan 0.000 0.428 258 E N 1.370 121.524 120.200 -0.075 0.000 2.360 258 E HA -0.268 4.082 4.350 -0.000 0.000 0.238 258 E C 1.127 177.646 176.600 -0.135 0.000 1.186 258 E CA 0.064 56.400 56.400 -0.106 0.000 0.719 258 E CB -1.606 28.054 29.700 -0.066 0.000 1.236 258 E HN 0.576 nan 8.360 nan 0.000 0.386 259 I N 1.148 121.636 120.570 -0.136 0.000 2.700 259 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 259 I C 2.059 178.083 176.117 -0.155 0.000 1.219 259 I CA 1.838 63.082 61.300 -0.094 0.000 1.463 259 I CB 0.024 38.006 38.000 -0.030 0.000 1.092 259 I HN 0.178 nan 8.210 nan 0.000 0.452 260 D N 0.416 120.577 120.400 -0.398 0.000 2.264 260 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 260 D C 1.495 177.623 176.300 -0.287 0.000 0.966 260 D CA 0.717 54.351 54.000 -0.611 0.000 0.864 260 D CB -0.394 39.595 40.800 -1.352 0.000 0.933 260 D HN 0.246 nan 8.370 nan 0.000 0.499 261 K N 0.792 121.072 120.400 -0.201 0.000 2.486 261 K HA 0.082 4.401 4.320 -0.000 0.000 0.194 261 K C 1.725 178.279 176.600 -0.077 0.000 1.033 261 K CA 0.176 56.389 56.287 -0.123 0.000 1.004 261 K CB 0.006 32.448 32.500 -0.096 0.000 0.798 261 K HN 0.565 nan 8.250 nan 0.000 0.495 262 I N -3.146 117.387 120.570 -0.062 0.000 3.856 262 I HA 0.234 4.404 4.170 -0.000 0.000 0.330 262 I C -0.179 175.927 176.117 -0.018 0.000 1.546 262 I CA -0.654 60.629 61.300 -0.029 0.000 1.132 262 I CB -0.018 37.977 38.000 -0.009 0.000 1.157 262 I HN -0.265 nan 8.210 nan 0.000 0.440 263 C N 1.686 120.973 119.300 -0.022 0.000 2.382 263 C HA 0.429 4.889 4.460 -0.000 0.000 0.363 263 C C 0.649 175.638 174.990 -0.002 0.000 1.213 263 C CA -0.407 58.617 59.018 0.010 0.000 2.363 263 C CB 1.194 28.964 27.740 0.051 0.000 2.397 263 C HN 0.449 nan 8.230 nan 0.000 0.573 264 K N 1.955 122.359 120.400 0.007 0.000 2.402 264 K HA 0.213 4.533 4.320 -0.000 0.000 0.285 264 K C 0.033 176.632 176.600 -0.003 0.000 1.054 264 K CA 0.927 57.214 56.287 -0.001 0.000 1.001 264 K CB 0.126 32.629 32.500 0.005 0.000 0.946 264 K HN 0.652 nan 8.250 nan 0.000 0.473 265 K N 2.177 122.564 120.400 -0.022 0.000 1.992 265 K HA 0.168 4.488 4.320 -0.000 0.000 0.130 265 K C 0.160 176.725 176.600 -0.058 0.000 2.094 265 K CA 0.634 56.905 56.287 -0.026 0.000 1.087 265 K CB -0.399 32.092 32.500 -0.015 0.000 2.189 265 K HN 0.708 nan 8.250 nan 0.000 0.437 266 G N 2.065 110.813 108.800 -0.085 0.000 2.341 266 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.231 266 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.231 266 G C 0.497 175.278 174.900 -0.197 0.000 1.206 266 G CA 0.659 45.667 45.100 -0.152 0.000 0.865 266 G HN 0.281 nan 8.290 nan 0.000 0.515 267 E N 1.170 121.218 120.200 -0.254 0.000 2.358 267 E HA -0.346 4.003 4.350 -0.000 0.000 0.250 267 E C 1.865 178.373 176.600 -0.153 0.000 0.987 267 E CA 3.178 59.438 56.400 -0.233 0.000 1.029 267 E CB -0.574 28.915 29.700 -0.351 0.000 0.979 267 E HN 0.831 nan 8.360 nan 0.000 0.533 268 Y N -3.529 116.769 120.300 -0.004 0.000 2.217 268 Y HA 0.434 4.984 4.550 -0.000 0.000 0.286 268 Y C 2.053 177.951 175.900 -0.002 0.000 1.117 268 Y CA 0.842 58.940 58.100 -0.003 0.000 1.113 268 Y CB -0.206 38.252 38.460 -0.004 0.000 1.053 268 Y HN 0.042 nan 8.280 nan 0.000 0.501 269 S N -2.268 113.550 115.700 0.198 0.000 5.768 269 S HA 0.298 4.768 4.470 -0.000 0.000 0.129 269 S C 1.045 175.711 174.600 0.111 0.000 1.124 269 S CA -0.033 58.251 58.200 0.139 0.000 1.411 269 S CB -0.333 62.977 63.200 0.183 0.000 1.995 269 S HN 1.001 nan 8.310 nan 0.000 0.565 270 G N 2.351 111.357 108.800 0.342 0.000 2.371 270 G HA2 0.155 4.115 3.960 -0.000 0.000 0.299 270 G HA3 0.155 4.115 3.960 -0.000 0.000 0.299 270 G C 0.541 175.504 174.900 0.106 0.000 1.014 270 G CA 0.665 45.919 45.100 0.257 0.000 1.097 270 G HN 1.940 nan 8.290 nan 0.000 0.512 271 A N -0.700 122.175 122.820 0.091 0.000 2.578 271 A HA -0.169 4.151 4.320 -0.000 0.000 0.298 271 A C 1.458 179.061 177.584 0.032 0.000 1.472 271 A CA 1.481 53.549 52.037 0.051 0.000 0.734 271 A CB -1.407 17.619 19.000 0.042 0.000 1.091 271 A HN 1.029 nan 8.150 nan 0.000 0.426 272 D N -0.341 120.077 120.400 0.030 0.000 2.354 272 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 272 D C 1.870 178.175 176.300 0.008 0.000 0.970 272 D CA 1.797 55.803 54.000 0.010 0.000 0.905 272 D CB -0.033 40.773 40.800 0.009 0.000 0.903 272 D HN 1.108 nan 8.370 nan 0.000 0.508 273 V N -2.294 117.628 119.914 0.013 0.000 3.305 273 V HA -0.010 4.110 4.120 -0.000 0.000 0.269 273 V C 2.079 178.178 176.094 0.007 0.000 1.157 273 V CA 0.770 63.075 62.300 0.008 0.000 1.157 273 V CB -0.051 31.778 31.823 0.010 0.000 0.772 273 V HN -0.032 nan 8.190 nan 0.000 0.498 274 S N 0.508 116.214 115.700 0.010 0.000 2.388 274 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 274 S C 2.065 176.671 174.600 0.009 0.000 1.034 274 S CA 0.962 59.169 58.200 0.012 0.000 0.963 274 S CB -0.189 63.021 63.200 0.017 0.000 0.827 274 S HN 0.608 nan 8.310 nan 0.000 0.481 275 R N 1.250 121.752 120.500 0.003 0.000 2.070 275 R HA -0.081 4.259 4.340 -0.000 0.000 0.233 275 R C 2.369 178.667 176.300 -0.003 0.000 1.137 275 R CA 1.473 57.572 56.100 -0.001 0.000 0.945 275 R CB -0.381 29.912 30.300 -0.012 0.000 0.845 275 R HN 0.273 nan 8.270 nan 0.000 0.430 276 E N 0.026 120.223 120.200 -0.004 0.000 2.097 276 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 276 E C 1.981 178.572 176.600 -0.014 0.000 1.000 276 E CA 1.618 58.013 56.400 -0.008 0.000 0.804 276 E CB -0.478 29.218 29.700 -0.006 0.000 0.740 276 E HN 0.453 nan 8.360 nan 0.000 0.454 277 G N -0.340 108.454 108.800 -0.010 0.000 2.442 277 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 277 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 277 G C 1.683 176.568 174.900 -0.025 0.000 1.141 277 G CA 1.059 46.150 45.100 -0.015 0.000 0.763 277 G HN 0.262 nan 8.290 nan 0.000 0.554 278 V N 0.296 120.203 119.914 -0.013 0.000 2.427 278 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 278 V C 2.865 178.920 176.094 -0.064 0.000 1.051 278 V CA 2.040 64.325 62.300 -0.026 0.000 1.048 278 V CB -0.472 31.370 31.823 0.032 0.000 0.666 278 V HN 0.435 nan 8.190 nan 0.000 0.456 279 Q N -0.512 119.260 119.800 -0.047 0.000 2.050 279 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 279 Q C 2.596 178.548 176.000 -0.079 0.000 0.980 279 Q CA 1.375 57.142 55.803 -0.059 0.000 0.840 279 Q CB -0.211 28.504 28.738 -0.037 0.000 0.898 279 Q HN 0.498 nan 8.270 nan 0.000 0.424 280 R N 0.836 121.296 120.500 -0.066 0.000 2.073 280 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 280 R C 1.655 177.899 176.300 -0.093 0.000 1.134 280 R CA 1.261 57.318 56.100 -0.071 0.000 0.952 280 R CB -0.591 29.678 30.300 -0.052 0.000 0.850 280 R HN 0.392 nan 8.270 nan 0.000 0.433 281 D N 0.915 121.254 120.400 -0.102 0.000 2.221 281 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 281 D C 2.036 178.231 176.300 -0.176 0.000 0.982 281 D CA 0.768 54.687 54.000 -0.134 0.000 0.857 281 D CB -0.118 40.589 40.800 -0.154 0.000 0.934 281 D HN 0.201 nan 8.370 nan 0.000 0.475 282 L N 0.262 121.375 121.223 -0.185 0.000 2.109 282 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 282 L C 2.518 179.250 176.870 -0.230 0.000 1.086 282 L CA 0.305 55.011 54.840 -0.222 0.000 0.760 282 L CB -0.197 41.738 42.059 -0.206 0.000 0.910 282 L HN 0.030 nan 8.230 nan 0.000 0.437 283 L N -0.046 121.070 121.223 -0.179 0.000 1.978 283 L HA -0.249 4.090 4.340 -0.000 0.000 0.218 283 L C -0.138 176.630 176.870 -0.170 0.000 1.075 283 L CA 1.927 56.667 54.840 -0.168 0.000 0.767 283 L CB -2.053 39.935 42.059 -0.118 0.000 0.890 283 L HN 0.225 nan 8.230 nan 0.000 0.434 284 P HA -0.214 nan 4.420 nan 0.000 0.216 284 P C 1.711 178.934 177.300 -0.129 0.000 1.154 284 P CA 1.390 64.422 63.100 -0.114 0.000 0.865 284 P CB 0.047 31.691 31.700 -0.093 0.000 0.789 285 L N -1.308 119.812 121.223 -0.171 0.000 2.005 285 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 285 L C 2.398 179.071 176.870 -0.329 0.000 1.072 285 L CA 1.770 56.507 54.840 -0.171 0.000 0.744 285 L CB -1.416 40.537 42.059 -0.176 0.000 0.895 285 L HN -0.157 nan 8.230 nan 0.000 0.433 286 V N -1.259 118.312 119.914 -0.572 0.000 2.871 286 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 286 V C 2.095 178.013 176.094 -0.294 0.000 1.082 286 V CA 1.047 62.929 62.300 -0.696 0.000 1.105 286 V CB -0.475 30.934 31.823 -0.690 0.000 0.713 286 V HN 0.456 nan 8.190 nan 0.000 0.473 287 E N 0.091 120.167 120.200 -0.206 0.000 2.478 287 E HA 0.315 4.665 4.350 -0.000 0.000 0.194 287 E C 0.945 177.484 176.600 -0.101 0.000 1.045 287 E CA 0.474 56.797 56.400 -0.128 0.000 0.868 287 E CB 0.358 29.994 29.700 -0.108 0.000 0.885 287 E HN 0.616 nan 8.360 nan 0.000 0.505 288 G N 1.266 110.007 108.800 -0.098 0.000 3.338 288 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 288 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 288 G C -0.297 174.565 174.900 -0.062 0.000 1.053 288 G CA -0.149 44.904 45.100 -0.078 0.000 0.852 288 G HN 0.289 nan 8.290 nan 0.000 0.545 289 S N -0.075 115.598 115.700 -0.044 0.000 2.655 289 S HA 0.872 5.342 4.470 -0.000 0.000 0.266 289 S C -0.515 174.076 174.600 -0.016 0.000 1.149 289 S CA -0.091 58.090 58.200 -0.032 0.000 0.818 289 S CB 1.836 65.013 63.200 -0.038 0.000 1.130 289 S HN 1.510 nan 8.310 nan 0.000 0.476 290 T N 1.259 115.807 114.554 -0.010 0.000 2.823 290 T HA 0.766 5.116 4.350 -0.000 0.000 0.279 290 T C -0.375 174.326 174.700 0.001 0.000 0.998 290 T CA -0.381 61.719 62.100 0.001 0.000 0.994 290 T CB 1.274 70.146 68.868 0.006 0.000 0.960 290 T HN 1.568 nan 8.240 nan 0.000 0.448 291 V N 0.559 120.478 119.914 0.008 0.000 2.823 291 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 291 V C -0.164 175.939 176.094 0.015 0.000 1.072 291 V CA -0.770 61.534 62.300 0.006 0.000 0.937 291 V CB 2.093 33.919 31.823 0.005 0.000 1.013 291 V HN 0.802 nan 8.190 nan 0.000 0.430 292 S N 3.179 118.886 115.700 0.011 0.000 2.513 292 S HA 0.751 5.221 4.470 -0.000 0.000 0.276 292 S C 0.056 174.667 174.600 0.018 0.000 1.254 292 S CA 0.353 58.562 58.200 0.015 0.000 1.053 292 S CB 0.289 63.494 63.200 0.008 0.000 0.958 292 S HN 1.671 nan 8.310 nan 0.000 0.491 293 T N 1.155 115.724 114.554 0.026 0.000 2.896 293 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 293 T C 0.867 175.560 174.700 -0.012 0.000 1.108 293 T CA -0.972 61.143 62.100 0.025 0.000 1.004 293 T CB 1.354 70.271 68.868 0.083 0.000 1.159 293 T HN 0.651 nan 8.240 nan 0.000 0.499 294 K N 0.243 120.589 120.400 -0.090 0.000 2.362 294 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 294 K C 1.147 177.631 176.600 -0.195 0.000 1.045 294 K CA 1.382 57.570 56.287 -0.165 0.000 0.936 294 K CB -0.447 31.906 32.500 -0.244 0.000 0.747 294 K HN 0.656 nan 8.250 nan 0.000 0.467 295 H N 0.435 119.512 119.070 0.013 0.000 2.544 295 H HA 0.206 4.762 4.556 -0.000 0.000 0.269 295 H C 1.217 176.552 175.328 0.012 0.000 0.970 295 H CA 1.019 57.075 56.048 0.012 0.000 1.219 295 H CB 0.846 30.615 29.762 0.012 0.000 1.421 295 H HN 0.527 nan 8.280 nan 0.000 0.555 296 G N 0.143 109.005 108.800 0.104 0.000 2.325 296 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.285 296 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.285 296 G C -1.104 173.829 174.900 0.055 0.000 1.303 296 G CA -0.841 44.299 45.100 0.067 0.000 0.970 296 G HN -0.063 nan 8.290 nan 0.000 0.490 297 M N 0.936 120.561 119.600 0.042 0.000 2.188 297 M HA 0.582 5.062 4.480 -0.000 0.000 0.357 297 M C 0.260 176.582 176.300 0.037 0.000 1.204 297 M CA -0.860 54.460 55.300 0.034 0.000 1.095 297 M CB 0.593 33.209 32.600 0.026 0.000 1.604 297 M HN 1.293 nan 8.290 nan 0.000 0.464 298 V N 3.727 123.661 119.914 0.033 0.000 2.483 298 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 298 V C -0.494 175.614 176.094 0.024 0.000 1.027 298 V CA -0.837 61.482 62.300 0.031 0.000 0.855 298 V CB 1.678 33.521 31.823 0.033 0.000 0.995 298 V HN 0.864 nan 8.190 nan 0.000 0.424 299 K N 3.331 123.744 120.400 0.021 0.000 2.185 299 K HA 0.440 4.760 4.320 -0.000 0.000 0.271 299 K C 1.040 177.645 176.600 0.008 0.000 1.013 299 K CA 0.411 56.703 56.287 0.008 0.000 0.943 299 K CB 1.333 33.835 32.500 0.002 0.000 0.998 299 K HN 0.931 nan 8.250 nan 0.000 0.468 300 T N -2.407 112.150 114.554 0.006 0.000 3.092 300 T HA 0.063 4.413 4.350 -0.000 0.000 0.258 300 T C 0.437 175.147 174.700 0.016 0.000 1.031 300 T CA -0.100 62.029 62.100 0.048 0.000 0.925 300 T CB -0.065 68.878 68.868 0.126 0.000 1.036 300 T HN 0.418 nan 8.240 nan 0.000 0.544 301 D N 1.805 122.134 120.400 -0.119 0.000 2.158 301 D HA -0.152 4.487 4.640 -0.000 0.000 0.197 301 D C 1.387 177.403 176.300 -0.473 0.000 0.995 301 D CA 1.260 55.067 54.000 -0.321 0.000 0.846 301 D CB -0.184 40.322 40.800 -0.491 0.000 0.941 301 D HN 0.544 nan 8.370 nan 0.000 0.456 302 H N -0.765 118.307 119.070 0.004 0.000 2.505 302 H HA 0.303 4.859 4.556 -0.000 0.000 0.286 302 H C 0.212 175.541 175.328 0.001 0.000 1.072 302 H CA -0.311 55.736 56.048 -0.001 0.000 1.141 302 H CB 0.231 29.973 29.762 -0.035 0.000 1.550 302 H HN 0.172 nan 8.280 nan 0.000 0.547 303 I N 2.147 122.747 120.570 0.050 0.000 2.496 303 I HA -0.049 4.121 4.170 -0.000 0.000 0.285 303 I C 0.127 176.158 176.117 -0.143 0.000 1.080 303 I CA -0.543 60.697 61.300 -0.100 0.000 1.404 303 I CB 1.034 38.896 38.000 -0.231 0.000 1.403 303 I HN -0.042 nan 8.210 nan 0.000 0.539 304 L N 8.251 129.362 121.223 -0.187 0.000 2.290 304 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 304 L C -1.184 175.532 176.870 -0.257 0.000 1.078 304 L CA 0.489 55.282 54.840 -0.078 0.000 0.815 304 L CB 0.222 42.283 42.059 0.004 0.000 1.162 304 L HN 0.214 nan 8.230 nan 0.000 0.435 305 F N 5.975 125.947 119.950 0.036 0.000 2.444 305 F HA 0.565 5.092 4.527 -0.000 0.000 0.342 305 F C -0.024 175.796 175.800 0.034 0.000 1.121 305 F CA -0.436 57.576 58.000 0.021 0.000 0.997 305 F CB 1.314 40.304 39.000 -0.017 0.000 1.130 305 F HN 0.258 nan 8.300 nan 0.000 0.454 306 I N 3.260 123.944 120.570 0.190 0.000 2.418 306 I HA 0.672 4.842 4.170 -0.000 0.000 0.287 306 I C -0.429 175.640 176.117 -0.080 0.000 1.008 306 I CA -0.720 60.661 61.300 0.135 0.000 1.104 306 I CB 1.650 39.831 38.000 0.301 0.000 1.264 306 I HN 0.672 nan 8.210 nan 0.000 0.438 307 A N 4.619 127.385 122.820 -0.090 0.000 2.355 307 A HA 0.909 5.229 4.320 -0.000 0.000 0.324 307 A C -0.354 177.128 177.584 -0.169 0.000 1.117 307 A CA -0.459 51.457 52.037 -0.200 0.000 0.785 307 A CB 1.563 20.529 19.000 -0.058 0.000 1.254 307 A HN 0.713 nan 8.150 nan 0.000 0.453 308 S N -0.062 115.497 115.700 -0.234 0.000 2.632 308 S HA 0.969 5.439 4.470 -0.000 0.000 0.289 308 S C -0.247 174.346 174.600 -0.011 0.000 1.115 308 S CA -0.210 57.963 58.200 -0.045 0.000 0.889 308 S CB 1.790 64.996 63.200 0.010 0.000 1.116 308 S HN 2.317 nan 8.310 nan 0.000 0.486 309 G N -0.971 107.864 108.800 0.058 0.000 2.519 309 G HA2 0.643 4.603 3.960 -0.000 0.000 0.292 309 G HA3 0.643 4.603 3.960 -0.000 0.000 0.292 309 G C -0.035 174.873 174.900 0.013 0.000 1.507 309 G CA -0.186 44.830 45.100 -0.140 0.000 0.806 309 G HN 1.246 nan 8.290 nan 0.000 0.523 310 A N -0.210 122.552 122.820 -0.097 0.000 2.115 310 A HA 0.557 4.877 4.320 -0.000 0.000 0.211 310 A C 0.997 178.655 177.584 0.124 0.000 1.169 310 A CA 0.478 52.538 52.037 0.040 0.000 0.787 310 A CB -0.489 18.512 19.000 0.003 0.000 0.858 310 A HN 1.475 nan 8.150 nan 0.000 0.474 311 F N 0.088 120.043 119.950 0.008 0.000 2.970 311 F HA -0.321 4.206 4.527 -0.000 0.000 0.251 311 F C 1.425 177.227 175.800 0.003 0.000 0.993 311 F CA 1.166 59.167 58.000 0.002 0.000 0.869 311 F CB -2.204 36.798 39.000 0.002 0.000 0.762 311 F HN 0.426 nan 8.300 nan 0.000 0.817 312 Q N -0.147 119.696 119.800 0.072 0.000 2.016 312 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 312 Q C 2.277 178.311 176.000 0.057 0.000 0.978 312 Q CA 2.249 58.086 55.803 0.057 0.000 0.833 312 Q CB -0.089 28.660 28.738 0.018 0.000 0.895 312 Q HN 0.648 nan 8.270 nan 0.000 0.427 313 V N -2.276 117.661 119.914 0.038 0.000 2.403 313 V HA 0.285 4.405 4.120 -0.000 0.000 0.239 313 V C 1.002 177.138 176.094 0.071 0.000 1.041 313 V CA 0.360 62.682 62.300 0.036 0.000 1.051 313 V CB -0.875 30.951 31.823 0.005 0.000 0.704 313 V HN 0.162 nan 8.190 nan 0.000 0.472 314 A N 1.367 124.244 122.820 0.094 0.000 2.351 314 A HA 0.608 4.928 4.320 -0.000 0.000 0.257 314 A C 0.418 178.207 177.584 0.342 0.000 1.087 314 A CA -0.506 51.634 52.037 0.171 0.000 0.798 314 A CB 0.243 19.330 19.000 0.145 0.000 1.033 314 A HN 0.600 nan 8.150 nan 0.000 0.488 315 R N 1.152 121.788 120.500 0.226 0.000 2.758 315 R HA 0.333 4.673 4.340 -0.000 0.000 0.265 315 R C -2.096 174.149 176.300 -0.092 0.000 1.016 315 R CA -1.769 54.373 56.100 0.069 0.000 1.040 315 R CB 0.634 30.930 30.300 -0.007 0.000 1.152 315 R HN 0.388 nan 8.270 nan 0.000 0.503 316 P HA -0.115 nan 4.420 nan 0.000 0.221 316 P C 0.925 178.107 177.300 -0.197 0.000 1.150 316 P CA 1.169 63.903 63.100 -0.610 0.000 0.800 316 P CB 0.226 31.508 31.700 -0.696 0.000 0.787 317 S N -1.658 113.964 115.700 -0.131 0.000 2.603 317 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 317 S C 1.281 175.869 174.600 -0.021 0.000 0.972 317 S CA 0.875 59.036 58.200 -0.065 0.000 0.935 317 S CB -1.048 62.120 63.200 -0.053 0.000 0.769 317 S HN 0.080 nan 8.310 nan 0.000 0.536 318 D N 1.432 121.838 120.400 0.010 0.000 2.224 318 D HA 0.171 4.811 4.640 -0.000 0.000 0.205 318 D C 0.583 176.909 176.300 0.044 0.000 0.965 318 D CA 0.323 54.350 54.000 0.046 0.000 0.852 318 D CB -0.225 40.635 40.800 0.101 0.000 0.947 318 D HN 0.419 nan 8.370 nan 0.000 0.494 319 L N 1.376 122.628 121.223 0.048 0.000 2.482 319 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 319 L C 0.837 177.710 176.870 0.004 0.000 1.228 319 L CA -0.567 54.294 54.840 0.035 0.000 0.827 319 L CB 0.215 42.295 42.059 0.036 0.000 1.099 319 L HN 0.074 nan 8.230 nan 0.000 0.494 320 I N -0.778 119.789 120.570 -0.005 0.000 2.752 320 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 320 I C -1.699 174.404 176.117 -0.023 0.000 1.188 320 I CA -1.431 59.859 61.300 -0.016 0.000 1.427 320 I CB -0.124 37.862 38.000 -0.023 0.000 1.365 320 I HN 0.417 nan 8.210 nan 0.000 0.585 321 P HA -0.239 nan 4.420 nan 0.000 0.219 321 P C 1.139 178.420 177.300 -0.033 0.000 1.158 321 P CA 1.851 64.935 63.100 -0.026 0.000 0.895 321 P CB 0.124 31.810 31.700 -0.023 0.000 0.792 322 E N -1.286 118.892 120.200 -0.038 0.000 2.077 322 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 322 E C 1.880 178.445 176.600 -0.058 0.000 0.989 322 E CA 0.833 57.204 56.400 -0.048 0.000 0.800 322 E CB -1.094 28.574 29.700 -0.053 0.000 0.746 322 E HN 0.112 nan 8.360 nan 0.000 0.452 323 L N 0.713 121.901 121.223 -0.059 0.000 2.072 323 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 323 L C 2.337 179.175 176.870 -0.052 0.000 1.079 323 L CA 1.750 56.549 54.840 -0.068 0.000 0.752 323 L CB -0.524 41.499 42.059 -0.059 0.000 0.906 323 L HN 0.135 nan 8.230 nan 0.000 0.436 324 Q N -1.035 118.741 119.800 -0.040 0.000 2.135 324 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 324 Q C 1.908 177.885 176.000 -0.038 0.000 0.981 324 Q CA 1.729 57.509 55.803 -0.038 0.000 0.856 324 Q CB -0.385 28.331 28.738 -0.037 0.000 0.902 324 Q HN 0.585 nan 8.270 nan 0.000 0.425 325 G N -0.404 108.373 108.800 -0.038 0.000 2.572 325 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.216 325 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.216 325 G C 1.277 176.157 174.900 -0.034 0.000 1.133 325 G CA -0.100 44.981 45.100 -0.033 0.000 0.791 325 G HN 0.096 nan 8.290 nan 0.000 0.538 326 R N -0.220 120.252 120.500 -0.047 0.000 2.334 326 R HA 0.312 4.652 4.340 -0.000 0.000 0.220 326 R C 0.196 176.473 176.300 -0.037 0.000 0.917 326 R CA -0.027 56.041 56.100 -0.054 0.000 1.073 326 R CB -0.010 30.233 30.300 -0.096 0.000 1.056 326 R HN 0.313 nan 8.270 nan 0.000 0.506 327 L N 2.130 123.337 121.223 -0.026 0.000 2.732 327 L HA 0.257 4.597 4.340 -0.000 0.000 0.246 327 L C -1.471 175.395 176.870 -0.006 0.000 1.407 327 L CA -1.164 53.672 54.840 -0.007 0.000 0.861 327 L CB 1.697 43.750 42.059 -0.011 0.000 1.161 327 L HN -0.168 nan 8.230 nan 0.000 0.510 328 P HA -0.149 nan 4.420 nan 0.000 0.215 328 P C 0.652 177.954 177.300 0.004 0.000 1.153 328 P CA 1.191 64.291 63.100 0.001 0.000 0.853 328 P CB 0.592 32.297 31.700 0.009 0.000 0.788 329 I N 1.198 121.778 120.570 0.017 0.000 2.325 329 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 329 I C 0.607 176.732 176.117 0.015 0.000 1.019 329 I CA -0.573 60.739 61.300 0.020 0.000 1.302 329 I CB 0.680 38.701 38.000 0.035 0.000 1.401 329 I HN -0.213 nan 8.210 nan 0.000 0.485 330 R N 6.155 126.657 120.500 0.003 0.000 2.393 330 R HA 0.642 4.982 4.340 -0.000 0.000 0.315 330 R C -1.088 175.216 176.300 0.006 0.000 0.952 330 R CA -0.791 55.305 56.100 -0.008 0.000 0.842 330 R CB 2.061 32.335 30.300 -0.042 0.000 1.163 330 R HN 0.405 nan 8.270 nan 0.000 0.450 331 V N 2.271 122.199 119.914 0.024 0.000 2.789 331 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 331 V C -0.741 175.380 176.094 0.044 0.000 1.073 331 V CA -0.680 61.640 62.300 0.034 0.000 0.921 331 V CB 2.526 34.377 31.823 0.046 0.000 1.009 331 V HN 0.729 nan 8.190 nan 0.000 0.426 332 E N 4.788 125.012 120.200 0.040 0.000 2.191 332 E HA 0.588 4.938 4.350 -0.000 0.000 0.274 332 E C -1.619 175.014 176.600 0.056 0.000 0.948 332 E CA -0.749 55.681 56.400 0.050 0.000 0.802 332 E CB 2.391 32.112 29.700 0.036 0.000 1.137 332 E HN 0.442 nan 8.360 nan 0.000 0.397 333 L N 1.494 122.758 121.223 0.068 0.000 2.334 333 L HA 0.325 4.665 4.340 -0.000 0.000 0.276 333 L C 0.471 177.378 176.870 0.061 0.000 1.014 333 L CA -0.493 54.387 54.840 0.067 0.000 0.815 333 L CB 1.783 43.891 42.059 0.082 0.000 1.268 333 L HN 0.601 nan 8.230 nan 0.000 0.428 334 T N -0.416 114.169 114.554 0.051 0.000 2.874 334 T HA 0.788 5.138 4.350 -0.000 0.000 0.281 334 T C 0.266 174.997 174.700 0.052 0.000 0.994 334 T CA -0.647 61.480 62.100 0.045 0.000 1.015 334 T CB 1.260 70.147 68.868 0.031 0.000 1.028 334 T HN 0.717 nan 8.240 nan 0.000 0.523 335 A N 1.396 124.244 122.820 0.047 0.000 2.366 335 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 335 A C -0.214 177.389 177.584 0.032 0.000 1.084 335 A CA -0.662 51.406 52.037 0.051 0.000 0.794 335 A CB -0.264 18.765 19.000 0.050 0.000 1.034 335 A HN 0.691 nan 8.150 nan 0.000 0.491 336 L N 1.788 123.024 121.223 0.022 0.000 2.276 336 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 336 L C 1.016 177.739 176.870 -0.246 0.000 1.061 336 L CA 0.485 55.282 54.840 -0.072 0.000 0.807 336 L CB 1.004 43.090 42.059 0.046 0.000 1.177 336 L HN 0.866 nan 8.230 nan 0.000 0.429 337 S N 1.995 117.533 115.700 -0.270 0.000 2.730 337 S HA 0.666 5.136 4.470 -0.000 0.000 0.284 337 S C 1.262 175.497 174.600 -0.608 0.000 1.153 337 S CA -0.140 57.837 58.200 -0.372 0.000 0.995 337 S CB 1.121 64.144 63.200 -0.297 0.000 1.058 337 S HN 0.658 nan 8.310 nan 0.000 0.552 338 A N 1.049 123.444 122.820 -0.709 0.000 1.892 338 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 338 A C 2.397 179.887 177.584 -0.156 0.000 1.188 338 A CA 2.153 53.960 52.037 -0.384 0.000 0.631 338 A CB -1.817 16.933 19.000 -0.418 0.000 0.822 338 A HN 1.411 nan 8.150 nan 0.000 0.447 339 A N -0.195 122.512 122.820 -0.188 0.000 1.978 339 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 339 A C 1.743 179.308 177.584 -0.031 0.000 1.170 339 A CA 1.837 53.822 52.037 -0.087 0.000 0.636 339 A CB -0.533 18.408 19.000 -0.099 0.000 0.810 339 A HN 0.561 nan 8.150 nan 0.000 0.448 340 D N -0.803 119.562 120.400 -0.057 0.000 2.123 340 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 340 D C 1.608 178.021 176.300 0.187 0.000 0.976 340 D CA 0.830 54.847 54.000 0.028 0.000 0.831 340 D CB -0.367 40.430 40.800 -0.005 0.000 0.974 340 D HN 0.383 nan 8.370 nan 0.000 0.469 341 F N 2.090 122.051 119.950 0.018 0.000 2.126 341 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 341 F C 2.380 178.177 175.800 -0.006 0.000 1.096 341 F CA 0.720 58.734 58.000 0.024 0.000 1.255 341 F CB -0.978 38.055 39.000 0.055 0.000 0.997 341 F HN 0.038 nan 8.300 nan 0.000 0.479 342 E N -0.181 120.132 120.200 0.187 0.000 2.058 342 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 342 E C 2.302 178.925 176.600 0.040 0.000 0.997 342 E CA 1.421 57.867 56.400 0.077 0.000 0.801 342 E CB -0.237 29.490 29.700 0.045 0.000 0.746 342 E HN 0.394 nan 8.360 nan 0.000 0.450 343 R N 0.458 120.987 120.500 0.048 0.000 2.081 343 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 343 R C 2.470 178.783 176.300 0.021 0.000 1.131 343 R CA 1.145 57.259 56.100 0.024 0.000 0.960 343 R CB -0.396 29.918 30.300 0.023 0.000 0.856 343 R HN 0.208 nan 8.270 nan 0.000 0.436 344 I N 0.738 121.342 120.570 0.056 0.000 2.286 344 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 344 I C 1.991 178.092 176.117 -0.026 0.000 1.115 344 I CA 0.744 62.064 61.300 0.034 0.000 1.392 344 I CB -0.200 37.847 38.000 0.078 0.000 1.065 344 I HN 0.116 nan 8.210 nan 0.000 0.418 345 L N 0.507 121.704 121.223 -0.043 0.000 2.187 345 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 345 L C 2.300 179.091 176.870 -0.132 0.000 1.100 345 L CA 2.491 57.262 54.840 -0.115 0.000 0.765 345 L CB -1.084 40.904 42.059 -0.119 0.000 0.904 345 L HN 0.504 nan 8.230 nan 0.000 0.437 346 T N -8.026 106.477 114.554 -0.084 0.000 3.029 346 T HA 0.108 4.458 4.350 -0.000 0.000 0.256 346 T C 1.434 176.110 174.700 -0.040 0.000 0.914 346 T CA -0.112 61.941 62.100 -0.080 0.000 0.880 346 T CB 0.060 68.879 68.868 -0.082 0.000 1.246 346 T HN 0.163 nan 8.240 nan 0.000 0.523 347 E N 2.033 122.218 120.200 -0.026 0.000 2.047 347 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 347 E C -1.619 174.973 176.600 -0.014 0.000 0.987 347 E CA 0.462 56.852 56.400 -0.016 0.000 0.799 347 E CB -1.027 28.663 29.700 -0.016 0.000 0.752 347 E HN 0.466 nan 8.360 nan 0.000 0.449 348 P HA -0.043 nan 4.420 nan 0.000 0.268 348 P C -0.668 176.645 177.300 0.022 0.000 1.208 348 P CA 0.504 63.571 63.100 -0.055 0.000 0.777 348 P CB 0.335 32.021 31.700 -0.023 0.000 0.875 349 H N 1.150 120.103 119.070 -0.195 0.000 2.897 349 H HA 0.221 4.777 4.556 -0.000 0.000 0.347 349 H C 0.914 176.215 175.328 -0.044 0.000 1.068 349 H CA 0.048 56.013 56.048 -0.139 0.000 1.426 349 H CB 0.222 29.861 29.762 -0.205 0.000 1.410 349 H HN 0.632 nan 8.280 nan 0.000 0.597 350 A N 2.578 125.445 122.820 0.077 0.000 2.687 350 A HA -0.232 4.088 4.320 -0.000 0.000 0.299 350 A C 0.979 178.576 177.584 0.023 0.000 1.497 350 A CA 0.620 52.681 52.037 0.040 0.000 0.751 350 A CB -2.107 16.931 19.000 0.063 0.000 1.048 350 A HN 0.754 nan 8.150 nan 0.000 0.464 351 S N -1.021 114.678 115.700 -0.002 0.000 2.617 351 S HA 0.578 5.048 4.470 -0.000 0.000 0.255 351 S C 1.378 175.936 174.600 -0.071 0.000 1.318 351 S CA -0.120 58.059 58.200 -0.036 0.000 0.978 351 S CB 0.557 63.723 63.200 -0.057 0.000 0.961 351 S HN 0.659 nan 8.310 nan 0.000 0.582 352 L N 0.819 121.973 121.223 -0.114 0.000 2.017 352 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 352 L C 3.197 180.040 176.870 -0.045 0.000 1.073 352 L CA 1.772 56.551 54.840 -0.101 0.000 0.745 352 L CB -1.417 40.558 42.059 -0.140 0.000 0.894 352 L HN 1.044 nan 8.230 nan 0.000 0.432 353 T N -2.847 111.572 114.554 -0.225 0.000 2.684 353 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 353 T C 1.588 176.253 174.700 -0.058 0.000 1.036 353 T CA 1.519 63.368 62.100 -0.417 0.000 1.148 353 T CB -0.454 67.974 68.868 -0.733 0.000 0.863 353 T HN 0.378 nan 8.240 nan 0.000 0.436 354 E N 1.238 121.406 120.200 -0.053 0.000 2.058 354 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 354 E C 2.667 179.275 176.600 0.014 0.000 0.997 354 E CA 1.411 57.809 56.400 -0.002 0.000 0.801 354 E CB -0.249 29.437 29.700 -0.022 0.000 0.746 354 E HN 0.648 nan 8.360 nan 0.000 0.450 355 Q N -0.218 119.565 119.800 -0.028 0.000 2.030 355 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 355 Q C 1.943 177.895 176.000 -0.080 0.000 0.986 355 Q CA 1.627 57.376 55.803 -0.090 0.000 0.843 355 Q CB -0.212 28.410 28.738 -0.192 0.000 0.904 355 Q HN 0.411 nan 8.270 nan 0.000 0.420 356 Y N 0.583 120.914 120.300 0.053 0.000 2.293 356 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 356 Y C 2.285 178.251 175.900 0.110 0.000 1.137 356 Y CA 1.007 59.168 58.100 0.102 0.000 1.202 356 Y CB 0.127 38.701 38.460 0.191 0.000 0.990 356 Y HN 0.007 nan 8.280 nan 0.000 0.537 357 K N -0.250 120.317 120.400 0.278 0.000 2.057 357 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 357 K C 2.313 178.972 176.600 0.098 0.000 1.049 357 K CA 1.106 57.506 56.287 0.188 0.000 0.931 357 K CB -0.266 32.337 32.500 0.172 0.000 0.714 357 K HN 0.277 nan 8.250 nan 0.000 0.440 358 A N 0.818 123.677 122.820 0.064 0.000 1.968 358 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 358 A C 1.917 179.515 177.584 0.024 0.000 1.169 358 A CA 0.927 52.981 52.037 0.027 0.000 0.638 358 A CB -0.279 18.723 19.000 0.003 0.000 0.812 358 A HN 0.085 nan 8.150 nan 0.000 0.446 359 L N -0.598 120.643 121.223 0.029 0.000 2.017 359 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 359 L C 2.621 179.520 176.870 0.048 0.000 1.073 359 L CA 1.739 56.595 54.840 0.027 0.000 0.745 359 L CB -1.017 41.056 42.059 0.022 0.000 0.894 359 L HN 0.340 nan 8.230 nan 0.000 0.432 360 M N -1.183 118.463 119.600 0.076 0.000 2.229 360 M HA -0.059 4.420 4.480 -0.000 0.000 0.264 360 M C 2.326 178.641 176.300 0.026 0.000 1.063 360 M CA 1.470 56.802 55.300 0.052 0.000 1.114 360 M CB -1.442 31.190 32.600 0.053 0.000 1.387 360 M HN 0.268 nan 8.290 nan 0.000 0.420 361 A N -0.400 122.435 122.820 0.026 0.000 2.076 361 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 361 A C 2.349 179.936 177.584 0.006 0.000 1.160 361 A CA 2.034 54.078 52.037 0.013 0.000 0.653 361 A CB -1.050 17.957 19.000 0.013 0.000 0.801 361 A HN 0.462 nan 8.150 nan 0.000 0.455 362 T N -0.534 114.024 114.554 0.007 0.000 2.951 362 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 362 T C 1.301 175.999 174.700 -0.004 0.000 1.073 362 T CA 1.320 63.420 62.100 0.001 0.000 1.134 362 T CB -0.186 68.683 68.868 0.001 0.000 0.884 362 T HN 0.513 nan 8.240 nan 0.000 0.479 363 E N 0.046 120.245 120.200 -0.002 0.000 2.444 363 E HA 0.241 4.591 4.350 -0.000 0.000 0.191 363 E C 1.284 177.879 176.600 -0.009 0.000 1.041 363 E CA 0.244 56.638 56.400 -0.010 0.000 0.883 363 E CB 0.278 29.971 29.700 -0.011 0.000 1.024 363 E HN 0.530 nan 8.360 nan 0.000 0.470 364 G N 1.199 109.996 108.800 -0.006 0.000 2.153 364 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 364 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 364 G C 0.330 175.226 174.900 -0.007 0.000 0.994 364 G CA 0.471 45.567 45.100 -0.007 0.000 0.698 364 G HN 0.183 nan 8.290 nan 0.000 0.521 365 V N 0.725 120.635 119.914 -0.006 0.000 2.532 365 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 365 V C 0.209 176.295 176.094 -0.013 0.000 1.041 365 V CA -1.138 61.156 62.300 -0.011 0.000 0.926 365 V CB 1.903 33.720 31.823 -0.011 0.000 0.992 365 V HN 0.365 nan 8.190 nan 0.000 0.457 366 N N 4.460 123.146 118.700 -0.024 0.000 2.476 366 N HA 0.424 5.163 4.740 -0.000 0.000 0.257 366 N C -1.100 174.374 175.510 -0.060 0.000 0.970 366 N CA -0.280 52.754 53.050 -0.027 0.000 0.938 366 N CB 1.550 40.024 38.487 -0.022 0.000 1.144 366 N HN 0.809 nan 8.380 nan 0.000 0.500 367 I N 2.101 122.629 120.570 -0.069 0.000 2.607 367 I HA 0.717 4.887 4.170 -0.000 0.000 0.305 367 I C -1.079 174.949 176.117 -0.148 0.000 0.995 367 I CA -0.718 60.481 61.300 -0.169 0.000 1.148 367 I CB 1.704 39.559 38.000 -0.242 0.000 1.323 367 I HN 0.575 nan 8.210 nan 0.000 0.461 368 A N 6.433 129.097 122.820 -0.260 0.000 2.442 368 A HA 0.623 4.943 4.320 -0.000 0.000 0.284 368 A C -1.557 175.906 177.584 -0.203 0.000 1.058 368 A CA -0.374 51.590 52.037 -0.122 0.000 0.738 368 A CB 0.514 19.477 19.000 -0.063 0.000 1.242 368 A HN 0.548 nan 8.150 nan 0.000 0.421 369 F N 1.670 121.582 119.950 -0.064 0.000 2.394 369 F HA 0.561 5.088 4.527 -0.000 0.000 0.340 369 F C 1.423 177.198 175.800 -0.041 0.000 1.105 369 F CA -0.049 57.911 58.000 -0.068 0.000 1.124 369 F CB 1.771 40.737 39.000 -0.057 0.000 1.145 369 F HN 0.580 nan 8.300 nan 0.000 0.505 370 T N -2.029 112.600 114.554 0.124 0.000 2.918 370 T HA 0.195 4.545 4.350 -0.000 0.000 0.283 370 T C 1.103 175.852 174.700 0.083 0.000 1.001 370 T CA -0.595 61.551 62.100 0.077 0.000 1.041 370 T CB 1.295 70.188 68.868 0.041 0.000 1.028 370 T HN 0.606 nan 8.240 nan 0.000 0.511 371 T N 1.072 115.659 114.554 0.054 0.000 2.778 371 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 371 T C 1.349 176.073 174.700 0.041 0.000 1.050 371 T CA 1.685 63.809 62.100 0.041 0.000 1.137 371 T CB -0.413 68.470 68.868 0.026 0.000 0.860 371 T HN 0.685 nan 8.240 nan 0.000 0.468 372 D N 0.643 121.069 120.400 0.043 0.000 2.277 372 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 372 D C 2.303 178.638 176.300 0.058 0.000 0.962 372 D CA 0.755 54.781 54.000 0.042 0.000 0.865 372 D CB -0.022 40.800 40.800 0.036 0.000 0.939 372 D HN 0.428 nan 8.370 nan 0.000 0.510 373 A N 0.912 123.778 122.820 0.076 0.000 1.872 373 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 373 A C 2.505 180.149 177.584 0.101 0.000 1.187 373 A CA 0.708 52.806 52.037 0.101 0.000 0.614 373 A CB -0.718 18.361 19.000 0.132 0.000 0.826 373 A HN 0.079 nan 8.150 nan 0.000 0.442 374 V N 0.214 120.181 119.914 0.088 0.000 2.392 374 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 374 V C 2.567 178.687 176.094 0.043 0.000 1.059 374 V CA 2.522 64.845 62.300 0.038 0.000 1.051 374 V CB -0.665 31.161 31.823 0.004 0.000 0.658 374 V HN 0.517 nan 8.190 nan 0.000 0.455 375 K N 0.229 120.657 120.400 0.046 0.000 2.009 375 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 375 K C 2.149 178.784 176.600 0.058 0.000 1.049 375 K CA 1.549 57.862 56.287 0.043 0.000 0.929 375 K CB -0.326 32.194 32.500 0.032 0.000 0.714 375 K HN 0.188 nan 8.250 nan 0.000 0.440 376 K N 0.282 120.720 120.400 0.063 0.000 2.097 376 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 376 K C 1.846 178.496 176.600 0.085 0.000 1.050 376 K CA 1.104 57.434 56.287 0.072 0.000 0.938 376 K CB -0.176 32.366 32.500 0.071 0.000 0.718 376 K HN 0.138 nan 8.250 nan 0.000 0.442 377 I N -0.055 120.563 120.570 0.080 0.000 2.226 377 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 377 I C 2.124 178.294 176.117 0.089 0.000 1.100 377 I CA 1.325 62.666 61.300 0.070 0.000 1.374 377 I CB -0.262 37.763 38.000 0.041 0.000 1.057 377 I HN 0.119 nan 8.210 nan 0.000 0.413 378 A N 0.203 123.093 122.820 0.116 0.000 1.929 378 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 378 A C 2.202 179.969 177.584 0.306 0.000 1.176 378 A CA 1.350 53.528 52.037 0.235 0.000 0.628 378 A CB -0.484 18.658 19.000 0.237 0.000 0.816 378 A HN 0.416 nan 8.150 nan 0.000 0.444 379 E N -0.186 120.126 120.200 0.187 0.000 2.150 379 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 379 E C 2.230 178.967 176.600 0.228 0.000 0.985 379 E CA 0.783 57.292 56.400 0.182 0.000 0.814 379 E CB -0.218 29.541 29.700 0.098 0.000 0.752 379 E HN 0.628 nan 8.360 nan 0.000 0.466 380 A N 1.494 124.420 122.820 0.177 0.000 1.897 380 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 380 A C 2.394 180.081 177.584 0.172 0.000 1.181 380 A CA 1.409 53.533 52.037 0.146 0.000 0.620 380 A CB -0.511 18.549 19.000 0.100 0.000 0.821 380 A HN 0.276 nan 8.150 nan 0.000 0.443 381 A N -1.190 121.749 122.820 0.199 0.000 1.902 381 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 381 A C 2.057 179.858 177.584 0.363 0.000 1.181 381 A CA 1.615 53.772 52.037 0.199 0.000 0.623 381 A CB -0.711 18.325 19.000 0.060 0.000 0.818 381 A HN 0.670 nan 8.150 nan 0.000 0.443 382 F N 0.370 120.535 119.950 0.359 0.000 2.146 382 F HA -0.101 4.426 4.527 0.000 0.000 0.298 382 F C 2.280 178.157 175.800 0.129 0.000 1.096 382 F CA 1.893 60.040 58.000 0.244 0.000 1.275 382 F CB -0.161 38.884 39.000 0.075 0.000 1.008 382 F HN 0.183 nan 8.300 nan 0.000 0.480 383 R N 0.189 120.839 120.500 0.251 0.000 2.080 383 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 383 R C 2.303 178.610 176.300 0.010 0.000 1.137 383 R CA 1.893 58.068 56.100 0.126 0.000 0.943 383 R CB -1.183 29.207 30.300 0.150 0.000 0.846 383 R HN 0.339 nan 8.270 nan 0.000 0.431 384 V N 0.825 120.761 119.914 0.037 0.000 2.548 384 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 384 V C 1.374 177.453 176.094 -0.025 0.000 1.055 384 V CA 1.837 64.144 62.300 0.012 0.000 1.065 384 V CB -0.444 31.399 31.823 0.034 0.000 0.681 384 V HN 0.402 nan 8.190 nan 0.000 0.462 385 N N 0.455 119.129 118.700 -0.044 0.000 2.166 385 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 385 N C 1.843 177.262 175.510 -0.153 0.000 1.019 385 N CA 1.938 54.946 53.050 -0.071 0.000 0.856 385 N CB -0.193 38.269 38.487 -0.042 0.000 0.993 385 N HN 0.762 nan 8.380 nan 0.000 0.426 386 E N 0.175 120.210 120.200 -0.275 0.000 2.170 386 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 386 E C 1.238 177.768 176.600 -0.116 0.000 0.981 386 E CA 0.662 56.906 56.400 -0.260 0.000 0.830 386 E CB 0.281 29.723 29.700 -0.430 0.000 0.775 386 E HN 0.016 nan 8.360 nan 0.000 0.470 387 K N 0.296 120.650 120.400 -0.076 0.000 2.137 387 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 387 K C 1.870 178.460 176.600 -0.016 0.000 1.052 387 K CA 1.445 57.716 56.287 -0.028 0.000 0.961 387 K CB -0.002 32.495 32.500 -0.006 0.000 0.741 387 K HN 0.338 nan 8.250 nan 0.000 0.452 388 T N -1.971 112.572 114.554 -0.018 0.000 1.938 388 T HA 0.180 4.530 4.350 -0.000 0.000 0.190 388 T C -0.041 174.652 174.700 -0.012 0.000 0.738 388 T CA -0.601 61.496 62.100 -0.006 0.000 1.390 388 T CB 0.454 69.325 68.868 0.005 0.000 3.294 388 T HN -0.017 nan 8.240 nan 0.000 0.416 389 E N 1.587 121.784 120.200 -0.005 0.000 2.156 389 E HA 0.277 4.627 4.350 -0.000 0.000 0.279 389 E C -0.776 175.821 176.600 -0.004 0.000 0.965 389 E CA -0.744 55.653 56.400 -0.005 0.000 0.789 389 E CB 0.699 30.400 29.700 0.002 0.000 1.098 389 E HN 0.464 nan 8.360 nan 0.000 0.397 390 N N 4.718 123.412 118.700 -0.009 0.000 2.470 390 N HA 0.073 4.813 4.740 -0.000 0.000 0.268 390 N C 0.187 175.713 175.510 0.027 0.000 1.136 390 N CA 0.088 53.138 53.050 0.000 0.000 0.961 390 N CB 0.590 39.069 38.487 -0.014 0.000 1.067 390 N HN 0.641 nan 8.380 nan 0.000 0.468 391 I N 0.688 121.287 120.570 0.050 0.000 3.817 391 I HA 0.407 4.577 4.170 -0.000 0.000 0.325 391 I C 0.926 177.096 176.117 0.088 0.000 1.550 391 I CA -0.571 60.761 61.300 0.054 0.000 1.100 391 I CB 0.090 38.113 38.000 0.038 0.000 1.216 391 I HN 0.535 nan 8.210 nan 0.000 0.481 392 G N 2.322 111.204 108.800 0.136 0.000 2.564 392 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.273 392 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.273 392 G C 0.844 175.896 174.900 0.252 0.000 1.242 392 G CA 0.658 45.891 45.100 0.222 0.000 0.951 392 G HN 0.817 nan 8.290 nan 0.000 0.564 393 A N -0.772 122.176 122.820 0.213 0.000 2.216 393 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 393 A C 2.344 179.918 177.584 -0.017 0.000 1.160 393 A CA 2.009 54.052 52.037 0.009 0.000 0.725 393 A CB -0.300 18.762 19.000 0.103 0.000 0.784 393 A HN 0.521 nan 8.150 nan 0.000 0.472 394 R N -0.352 120.182 120.500 0.057 0.000 2.189 394 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 394 R C 2.038 178.382 176.300 0.072 0.000 1.092 394 R CA 1.073 57.225 56.100 0.087 0.000 0.989 394 R CB -0.415 29.897 30.300 0.019 0.000 0.876 394 R HN 0.491 nan 8.270 nan 0.000 0.457 395 R N 1.004 121.503 120.500 -0.003 0.000 2.159 395 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 395 R C 2.069 178.319 176.300 -0.083 0.000 1.131 395 R CA 1.168 57.254 56.100 -0.024 0.000 0.982 395 R CB -0.700 29.597 30.300 -0.005 0.000 0.868 395 R HN 0.219 nan 8.270 nan 0.000 0.453 396 L N -0.842 120.259 121.223 -0.204 0.000 2.046 396 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 396 L C 2.310 179.090 176.870 -0.150 0.000 1.077 396 L CA 1.441 56.130 54.840 -0.252 0.000 0.747 396 L CB -0.602 41.221 42.059 -0.394 0.000 0.896 396 L HN 0.389 nan 8.230 nan 0.000 0.432 397 H N -1.104 117.934 119.070 -0.054 0.000 2.423 397 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 397 H C 2.264 177.613 175.328 0.035 0.000 1.075 397 H CA 1.743 57.799 56.048 0.013 0.000 1.342 397 H CB -0.014 29.749 29.762 0.003 0.000 1.395 397 H HN 0.319 nan 8.280 nan 0.000 0.530 398 T N 0.501 115.127 114.554 0.121 0.000 2.812 398 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 398 T C 2.414 177.146 174.700 0.054 0.000 1.042 398 T CA 0.828 62.976 62.100 0.080 0.000 1.140 398 T CB -0.212 68.689 68.868 0.056 0.000 0.870 398 T HN 0.060 nan 8.240 nan 0.000 0.445 399 V N 1.808 121.737 119.914 0.026 0.000 2.307 399 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 399 V C 2.611 178.712 176.094 0.012 0.000 1.045 399 V CA 1.253 63.564 62.300 0.018 0.000 1.024 399 V CB -0.495 31.332 31.823 0.006 0.000 0.651 399 V HN 0.423 nan 8.190 nan 0.000 0.449 400 M N -0.431 119.168 119.600 -0.001 0.000 2.108 400 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 400 M C 2.215 178.486 176.300 -0.048 0.000 1.066 400 M CA 1.736 57.013 55.300 -0.039 0.000 1.107 400 M CB -1.211 31.408 32.600 0.031 0.000 1.356 400 M HN 0.371 nan 8.290 nan 0.000 0.406 401 E N 0.277 120.523 120.200 0.078 0.000 2.085 401 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 401 E C 2.083 178.714 176.600 0.052 0.000 0.994 401 E CA 1.548 58.015 56.400 0.111 0.000 0.801 401 E CB -0.140 29.641 29.700 0.136 0.000 0.743 401 E HN 0.332 nan 8.360 nan 0.000 0.453 402 R N -0.718 119.806 120.500 0.040 0.000 2.092 402 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 402 R C 2.256 178.573 176.300 0.029 0.000 1.119 402 R CA 1.119 57.239 56.100 0.033 0.000 0.970 402 R CB -0.325 29.994 30.300 0.033 0.000 0.864 402 R HN 0.264 nan 8.270 nan 0.000 0.440 403 L N -0.212 121.021 121.223 0.016 0.000 2.044 403 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 403 L C 1.422 178.305 176.870 0.022 0.000 1.075 403 L CA 1.743 56.605 54.840 0.037 0.000 0.747 403 L CB -0.129 41.943 42.059 0.022 0.000 0.903 403 L HN 0.163 nan 8.230 nan 0.000 0.435 404 M N -0.461 119.084 119.600 -0.091 0.000 2.563 404 M HA -0.013 4.467 4.480 -0.000 0.000 0.231 404 M C 1.420 177.730 176.300 0.018 0.000 1.136 404 M CA 0.344 55.573 55.300 -0.117 0.000 1.026 404 M CB -1.267 31.085 32.600 -0.414 0.000 1.597 404 M HN 0.336 nan 8.290 nan 0.000 0.495 405 D N 1.918 122.347 120.400 0.048 0.000 2.156 405 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 405 D C 1.438 177.803 176.300 0.108 0.000 0.998 405 D CA 1.843 55.890 54.000 0.077 0.000 0.842 405 D CB 0.401 41.229 40.800 0.048 0.000 0.974 405 D HN 0.180 nan 8.370 nan 0.000 0.447 406 K N 0.513 120.968 120.400 0.092 0.000 2.009 406 K HA -0.057 4.263 4.320 -0.000 0.000 0.210 406 K C 2.312 179.006 176.600 0.157 0.000 1.049 406 K CA 0.875 57.229 56.287 0.112 0.000 0.929 406 K CB -0.601 31.943 32.500 0.074 0.000 0.714 406 K HN 0.343 nan 8.250 nan 0.000 0.440 407 I N 0.695 121.343 120.570 0.130 0.000 2.226 407 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 407 I C 1.941 178.119 176.117 0.102 0.000 1.100 407 I CA 1.213 62.572 61.300 0.098 0.000 1.374 407 I CB -0.361 37.661 38.000 0.037 0.000 1.057 407 I HN 0.070 nan 8.210 nan 0.000 0.413 408 S N 0.722 116.495 115.700 0.122 0.000 2.370 408 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 408 S C 1.862 176.540 174.600 0.130 0.000 1.033 408 S CA 1.492 59.772 58.200 0.134 0.000 1.011 408 S CB -0.456 62.846 63.200 0.169 0.000 0.852 408 S HN 0.412 nan 8.310 nan 0.000 0.457 409 F N 2.386 122.362 119.950 0.043 0.000 2.113 409 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 409 F C 2.297 178.113 175.800 0.027 0.000 1.103 409 F CA 1.406 59.426 58.000 0.033 0.000 1.248 409 F CB -0.292 38.724 39.000 0.028 0.000 0.999 409 F HN 0.084 nan 8.300 nan 0.000 0.475 410 S N 0.412 116.200 115.700 0.146 0.000 2.496 410 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 410 S C 2.199 176.791 174.600 -0.014 0.000 0.996 410 S CA 0.409 58.642 58.200 0.054 0.000 0.927 410 S CB -0.489 62.802 63.200 0.152 0.000 0.774 410 S HN 0.500 nan 8.310 nan 0.000 0.524 411 A N 2.081 124.900 122.820 -0.003 0.000 1.929 411 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 411 A C 2.285 179.849 177.584 -0.033 0.000 1.211 411 A CA 2.246 54.278 52.037 -0.009 0.000 0.657 411 A CB -1.452 17.550 19.000 0.004 0.000 0.827 411 A HN 0.477 nan 8.150 nan 0.000 0.462 412 S N 0.365 116.022 115.700 -0.071 0.000 2.381 412 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 412 S C 0.692 175.259 174.600 -0.056 0.000 1.052 412 S CA 1.899 60.052 58.200 -0.079 0.000 1.068 412 S CB -0.620 62.499 63.200 -0.135 0.000 0.918 412 S HN 0.841 nan 8.310 nan 0.000 0.448 413 D N -0.441 119.929 120.400 -0.051 0.000 2.930 413 D HA 0.433 5.073 4.640 -0.000 0.000 0.304 413 D C -0.142 176.153 176.300 -0.009 0.000 1.298 413 D CA -0.072 53.913 54.000 -0.026 0.000 0.949 413 D CB 0.553 41.340 40.800 -0.022 0.000 1.013 413 D HN 0.298 nan 8.370 nan 0.000 0.510 414 M N 0.781 120.376 119.600 -0.009 0.000 3.836 414 M HA 0.084 4.564 4.480 -0.000 0.000 0.525 414 M C -0.793 175.504 176.300 -0.006 0.000 1.740 414 M CA -0.397 54.903 55.300 -0.001 0.000 0.680 414 M CB 0.502 33.105 32.600 0.005 0.000 1.532 414 M HN 0.156 nan 8.290 nan 0.000 0.574 415 N N 0.815 119.510 118.700 -0.009 0.000 2.412 415 N HA 0.096 4.836 4.740 -0.000 0.000 0.258 415 N C 0.983 176.489 175.510 -0.008 0.000 1.236 415 N CA 2.524 55.568 53.050 -0.010 0.000 0.882 415 N CB 0.879 39.359 38.487 -0.011 0.000 1.066 415 N HN 0.648 nan 8.380 nan 0.000 0.465 416 G N 2.149 110.944 108.800 -0.008 0.000 2.195 416 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 416 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 416 G C -0.015 174.880 174.900 -0.009 0.000 0.984 416 G CA 0.227 45.322 45.100 -0.008 0.000 0.633 416 G HN 0.678 nan 8.290 nan 0.000 0.525 417 Q N 0.258 120.052 119.800 -0.010 0.000 2.199 417 Q HA 0.607 4.947 4.340 -0.000 0.000 0.232 417 Q C 0.152 176.139 176.000 -0.021 0.000 0.969 417 Q CA 0.194 55.990 55.803 -0.012 0.000 0.925 417 Q CB 1.470 30.203 28.738 -0.008 0.000 1.198 417 Q HN 0.513 nan 8.270 nan 0.000 0.494 418 T N -2.199 112.339 114.554 -0.026 0.000 2.848 418 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 418 T C -0.899 173.767 174.700 -0.057 0.000 0.995 418 T CA -0.685 61.390 62.100 -0.042 0.000 0.970 418 T CB 1.137 69.983 68.868 -0.037 0.000 0.976 418 T HN 0.270 nan 8.240 nan 0.000 0.441 419 V N 5.120 124.975 119.914 -0.098 0.000 2.384 419 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 419 V C 0.389 176.356 176.094 -0.211 0.000 1.020 419 V CA -0.993 61.224 62.300 -0.138 0.000 0.850 419 V CB 1.268 32.983 31.823 -0.179 0.000 0.987 419 V HN 0.999 nan 8.190 nan 0.000 0.436 420 N N 5.308 123.908 118.700 -0.166 0.000 2.439 420 N HA 0.400 5.140 4.740 -0.000 0.000 0.249 420 N C -0.798 174.551 175.510 -0.267 0.000 1.003 420 N CA -0.516 52.426 53.050 -0.179 0.000 0.942 420 N CB 0.750 39.188 38.487 -0.082 0.000 1.115 420 N HN 0.619 nan 8.380 nan 0.000 0.505 421 I N 4.093 124.415 120.570 -0.414 0.000 2.287 421 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 421 I C -0.194 175.820 176.117 -0.172 0.000 1.069 421 I CA -0.666 60.337 61.300 -0.495 0.000 1.237 421 I CB 0.383 37.888 38.000 -0.825 0.000 1.418 421 I HN 0.577 nan 8.210 nan 0.000 0.481 422 D N 5.113 125.489 120.400 -0.040 0.000 2.506 422 D HA 0.431 5.071 4.640 -0.000 0.000 0.254 422 D C 0.951 177.300 176.300 0.082 0.000 1.089 422 D CA -0.741 53.279 54.000 0.033 0.000 1.050 422 D CB 1.087 41.908 40.800 0.036 0.000 1.221 422 D HN 0.317 nan 8.370 nan 0.000 0.589 423 A N 0.324 123.186 122.820 0.070 0.000 1.873 423 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 423 A C 2.184 179.817 177.584 0.083 0.000 1.193 423 A CA 3.370 55.451 52.037 0.073 0.000 0.629 423 A CB -1.503 17.528 19.000 0.052 0.000 0.826 423 A HN 0.769 nan 8.150 nan 0.000 0.447 424 A N -1.589 121.276 122.820 0.074 0.000 1.884 424 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 424 A C 2.186 179.818 177.584 0.079 0.000 1.197 424 A CA 2.037 54.110 52.037 0.061 0.000 0.637 424 A CB -1.020 18.009 19.000 0.048 0.000 0.827 424 A HN 0.783 nan 8.150 nan 0.000 0.450 425 Y N 0.523 120.815 120.300 -0.013 0.000 2.165 425 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 425 Y C 2.458 178.350 175.900 -0.014 0.000 1.155 425 Y CA 1.769 59.856 58.100 -0.023 0.000 1.164 425 Y CB -0.346 38.087 38.460 -0.045 0.000 0.978 425 Y HN 0.076 nan 8.280 nan 0.000 0.513 426 V N -0.135 119.939 119.914 0.266 0.000 2.358 426 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 426 V C 2.596 178.747 176.094 0.095 0.000 1.047 426 V CA 1.706 64.117 62.300 0.185 0.000 1.035 426 V CB -1.490 30.416 31.823 0.137 0.000 0.658 426 V HN 0.511 nan 8.190 nan 0.000 0.452 427 A N 0.255 123.114 122.820 0.065 0.000 2.015 427 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 427 A C 2.154 179.738 177.584 0.001 0.000 1.163 427 A CA 1.692 53.749 52.037 0.033 0.000 0.646 427 A CB -0.493 18.523 19.000 0.028 0.000 0.806 427 A HN 0.701 nan 8.150 nan 0.000 0.448 428 D N 0.288 120.669 120.400 -0.031 0.000 2.120 428 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 428 D C 1.984 178.230 176.300 -0.091 0.000 0.972 428 D CA 1.399 55.346 54.000 -0.089 0.000 0.837 428 D CB -0.296 40.395 40.800 -0.181 0.000 0.989 428 D HN 0.277 nan 8.370 nan 0.000 0.469 429 A N 1.087 123.854 122.820 -0.087 0.000 1.930 429 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 429 A C 2.648 180.231 177.584 -0.001 0.000 1.175 429 A CA 0.738 52.748 52.037 -0.045 0.000 0.627 429 A CB -0.748 18.271 19.000 0.031 0.000 0.815 429 A HN 0.351 nan 8.150 nan 0.000 0.443 430 L N -1.126 120.109 121.223 0.021 0.000 2.465 430 L HA 0.108 4.448 4.340 -0.000 0.000 0.224 430 L C 1.870 178.749 176.870 0.014 0.000 1.145 430 L CA 0.385 55.241 54.840 0.026 0.000 0.834 430 L CB -1.130 40.954 42.059 0.041 0.000 0.944 430 L HN 0.661 nan 8.230 nan 0.000 0.451 431 G N 1.034 109.834 108.800 0.001 0.000 2.556 431 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.283 431 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.283 431 G C -0.147 174.757 174.900 0.006 0.000 1.177 431 G CA 0.001 45.099 45.100 -0.003 0.000 0.978 431 G HN 0.426 nan 8.290 nan 0.000 0.554 432 E N -0.275 119.930 120.200 0.008 0.000 2.191 432 E HA 0.527 4.877 4.350 -0.000 0.000 0.263 432 E C 0.188 176.798 176.600 0.017 0.000 0.881 432 E CA -0.928 55.480 56.400 0.012 0.000 0.757 432 E CB 2.456 32.161 29.700 0.007 0.000 1.147 432 E HN 0.519 nan 8.360 nan 0.000 0.414 433 V N 2.486 122.414 119.914 0.024 0.000 3.083 433 V HA -0.053 4.067 4.120 -0.000 0.000 0.303 433 V C 0.268 176.375 176.094 0.022 0.000 1.151 433 V CA 0.175 62.492 62.300 0.028 0.000 1.275 433 V CB 0.489 32.334 31.823 0.037 0.000 0.950 433 V HN 0.421 nan 8.190 nan 0.000 0.506 434 V N 2.386 122.313 119.914 0.021 0.000 2.555 434 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 434 V C -0.070 176.034 176.094 0.017 0.000 1.038 434 V CA -0.634 61.676 62.300 0.017 0.000 0.887 434 V CB 1.810 33.643 31.823 0.016 0.000 0.991 434 V HN 0.976 nan 8.190 nan 0.000 0.434 435 E N 3.486 123.696 120.200 0.015 0.000 2.283 435 E HA 0.199 4.549 4.350 -0.000 0.000 0.267 435 E C 0.215 176.824 176.600 0.017 0.000 1.045 435 E CA -0.450 55.959 56.400 0.015 0.000 0.884 435 E CB 0.734 30.442 29.700 0.013 0.000 1.106 435 E HN 0.652 nan 8.360 nan 0.000 0.408 436 N N 2.871 121.582 118.700 0.018 0.000 2.411 436 N HA -0.111 4.629 4.740 -0.000 0.000 0.265 436 N C -0.811 174.717 175.510 0.030 0.000 1.266 436 N CA 0.385 53.450 53.050 0.025 0.000 0.889 436 N CB 0.243 38.745 38.487 0.026 0.000 1.069 436 N HN 0.507 nan 8.380 nan 0.000 0.476 437 E N 1.688 121.911 120.200 0.038 0.000 3.231 437 E HA -0.225 4.125 4.350 -0.000 0.000 0.271 437 E C -0.327 176.291 176.600 0.030 0.000 0.877 437 E CA 0.629 57.053 56.400 0.039 0.000 0.973 437 E CB 0.276 30.018 29.700 0.071 0.000 0.922 437 E HN 0.445 nan 8.360 nan 0.000 0.532 438 D N 3.927 124.324 120.400 -0.005 0.000 2.422 438 D HA -0.098 4.542 4.640 -0.000 0.000 0.283 438 D C 0.865 177.124 176.300 -0.068 0.000 1.428 438 D CA 0.286 54.267 54.000 -0.031 0.000 1.117 438 D CB 0.319 41.088 40.800 -0.052 0.000 1.120 438 D HN 0.416 nan 8.370 nan 0.000 0.543 439 L N 2.655 123.875 121.223 -0.004 0.000 2.353 439 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 439 L C 2.565 179.376 176.870 -0.098 0.000 1.133 439 L CA 0.713 55.579 54.840 0.043 0.000 0.798 439 L CB -0.610 41.537 42.059 0.147 0.000 0.922 439 L HN 0.336 nan 8.230 nan 0.000 0.445 440 S N -0.409 115.224 115.700 -0.111 0.000 2.488 440 S HA -0.222 4.248 4.470 -0.000 0.000 0.246 440 S C 2.066 176.527 174.600 -0.231 0.000 0.992 440 S CA 0.727 58.857 58.200 -0.117 0.000 0.963 440 S CB -0.409 62.740 63.200 -0.084 0.000 0.754 440 S HN 0.359 nan 8.310 nan 0.000 0.519 441 R N 0.299 120.504 120.500 -0.492 0.000 2.285 441 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 441 R C 0.068 175.936 176.300 -0.720 0.000 1.068 441 R CA 0.640 56.321 56.100 -0.699 0.000 1.004 441 R CB -0.576 29.109 30.300 -1.025 0.000 0.873 441 R HN 0.668 nan 8.270 nan 0.000 0.467 442 F N -1.476 118.476 119.950 0.003 0.000 2.724 442 F HA 0.409 4.936 4.527 -0.000 0.000 0.310 442 F C 0.546 176.348 175.800 0.004 0.000 1.107 442 F CA -0.628 57.374 58.000 0.004 0.000 1.218 442 F CB 0.304 39.306 39.000 0.004 0.000 1.042 442 F HN -0.261 nan 8.300 nan 0.000 0.540 443 I N 0.351 120.966 120.570 0.075 0.000 3.023 443 I HA 0.471 4.641 4.170 -0.000 0.000 0.312 443 I C -0.377 175.756 176.117 0.026 0.000 1.056 443 I CA -1.041 60.294 61.300 0.059 0.000 1.033 443 I CB 2.673 40.699 38.000 0.042 0.000 1.233 443 I HN -0.122 nan 8.210 nan 0.000 0.462 444 L N 0.000 121.238 121.223 0.025 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.849 54.840 0.015 0.000 0.813 444 L CB 0.000 42.070 42.059 0.019 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502