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 1eji_1_D DATA FIRST_RESID 7 DATA SEQUENCE MADRDATLWA SHEKXLSQPL KDSDAEVYSI IKKESNRQRV GLELIASENF DATA SEQUENCE ASRAVLEALG SSLNNKYSEG YPGQRYYGGT EFIDELEXLC QKRALQAYHL DATA SEQUENCE DPQCWGVNVQ PYSGSPANFA VYTALVEPHG RIXGLDLPDG GHLTHGFXTD DATA SEQUENCE KKKISATSIF FESXPYKVYP ETGYINYDQL EENASLFHPK LIIAGTSCYS DATA SEQUENCE RNLDYARLRK IADDNGAYLX ADXAHISGLV AAGVVPSPFE HCHVVTTTTH DATA SEQUENCE KTLRGCRAGX IFYRKGVRSV DPKTGKETYY ELESLINSAV FPGLQGGPHN DATA SEQUENCE HAIAGVAVAL KQAXTTEFKI YQLQVLANCR ALSDALTELG YKIVTGGSDN DATA SEQUENCE HLILXDLRSK GTDGGRAEKV LEACSIACNK NTCPGDKSAL RPSGLRLGTP DATA SEQUENCE ALTSRGLLEE DFQKVAHFIH RGIELTLQIQ SHXATKATLK EFKEKLAGDE DATA SEQUENCE KIQSAVATLR EEVENFASNF SLPGLPDF 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.320 176.300 0.033 0.000 1.140 7 M CA 0.000 55.324 55.300 0.040 0.000 0.988 7 M CB 0.000 32.614 32.600 0.023 0.000 1.302 8 A N -0.493 122.352 122.820 0.042 0.000 1.497 8 A HA 0.374 4.694 4.320 0.000 0.000 0.153 8 A C 0.004 177.613 177.584 0.041 0.000 1.527 8 A CA -0.117 51.940 52.037 0.033 0.000 2.655 8 A CB 0.242 19.257 19.000 0.025 0.000 2.828 8 A HN 0.286 nan 8.150 nan 0.000 1.298 9 D N 0.541 120.964 120.400 0.038 0.000 2.336 9 D HA 0.140 4.780 4.640 0.000 0.000 0.229 9 D C 1.584 177.918 176.300 0.057 0.000 1.061 9 D CA 0.248 54.271 54.000 0.039 0.000 0.875 9 D CB 0.208 41.023 40.800 0.025 0.000 0.904 9 D HN 0.347 nan 8.370 nan 0.000 0.525 10 R N 0.359 120.907 120.500 0.080 0.000 2.009 10 R HA 0.005 4.345 4.340 0.000 0.000 0.213 10 R C 1.074 177.518 176.300 0.241 0.000 1.297 10 R CA 0.306 56.485 56.100 0.132 0.000 1.008 10 R CB -0.198 30.185 30.300 0.139 0.000 0.852 10 R HN -0.094 nan 8.270 nan 0.000 0.475 11 D N 0.465 121.002 120.400 0.227 0.000 2.420 11 D HA -0.061 4.579 4.640 0.000 0.000 0.233 11 D C 0.731 177.113 176.300 0.136 0.000 1.017 11 D CA 0.706 54.815 54.000 0.181 0.000 0.951 11 D CB 0.192 41.006 40.800 0.024 0.000 0.877 11 D HN 0.341 nan 8.370 nan 0.000 0.528 12 A N -0.884 122.018 122.820 0.135 0.000 2.083 12 A HA 0.112 4.432 4.320 0.000 0.000 0.209 12 A C 2.104 179.751 177.584 0.105 0.000 1.969 12 A CA 0.420 52.514 52.037 0.095 0.000 0.933 12 A CB -0.214 18.822 19.000 0.059 0.000 1.304 12 A HN 0.137 nan 8.150 nan 0.000 0.621 13 T N 0.915 115.519 114.554 0.084 0.000 2.634 13 T HA 0.001 4.351 4.350 0.000 0.000 0.243 13 T C 1.823 176.562 174.700 0.066 0.000 1.121 13 T CA 1.196 63.332 62.100 0.061 0.000 1.315 13 T CB -0.539 68.350 68.868 0.035 0.000 0.944 13 T HN 0.121 nan 8.240 nan 0.000 0.402 14 L N -0.518 120.724 121.223 0.030 0.000 2.123 14 L HA -0.206 4.134 4.340 0.000 0.000 0.217 14 L C 2.176 178.993 176.870 -0.088 0.000 1.081 14 L CA 1.939 56.750 54.840 -0.048 0.000 0.772 14 L CB -1.197 40.798 42.059 -0.107 0.000 0.890 14 L HN 0.510 nan 8.230 nan 0.000 0.437 15 W N -1.129 120.183 121.300 0.020 0.000 2.770 15 W HA 0.024 4.684 4.660 0.000 0.000 0.256 15 W C 2.442 179.000 176.519 0.065 0.000 1.291 15 W CA 0.790 58.153 57.345 0.029 0.000 1.396 15 W CB 0.004 29.460 29.460 -0.006 0.000 1.114 15 W HN 0.104 nan 8.180 nan 0.000 0.637 16 A N -0.791 122.168 122.820 0.232 0.000 1.898 16 A HA -0.098 4.222 4.320 0.000 0.000 0.214 16 A C 2.015 179.661 177.584 0.104 0.000 1.183 16 A CA 1.803 53.934 52.037 0.157 0.000 0.622 16 A CB -0.872 18.190 19.000 0.103 0.000 0.824 16 A HN 0.090 nan 8.150 nan 0.000 0.444 17 S N -0.833 114.907 115.700 0.066 0.000 2.344 17 S HA -0.189 4.281 4.470 0.000 0.000 0.217 17 S C 1.993 176.599 174.600 0.010 0.000 1.033 17 S CA 1.168 59.380 58.200 0.021 0.000 1.017 17 S CB -0.746 62.452 63.200 -0.003 0.000 0.941 17 S HN 0.762 nan 8.310 nan 0.000 0.430 18 H N 1.494 120.497 119.070 -0.112 0.000 2.431 18 H HA -0.175 4.381 4.556 0.000 0.000 0.297 18 H C 2.174 177.464 175.328 -0.062 0.000 1.115 18 H CA 2.112 58.061 56.048 -0.165 0.000 1.277 18 H CB -0.200 29.319 29.762 -0.406 0.000 1.372 18 H HN 0.422 nan 8.280 nan 0.000 0.516 19 E N 1.238 121.512 120.200 0.124 0.000 2.031 19 E HA -0.086 4.264 4.350 0.000 0.000 0.193 19 E C 1.335 177.935 176.600 0.001 0.000 0.994 19 E CA 0.977 57.453 56.400 0.126 0.000 0.800 19 E CB -0.153 29.661 29.700 0.190 0.000 0.752 19 E HN 0.401 nan 8.360 nan 0.000 0.447 23 S N -2.391 113.270 115.700 -0.066 0.000 2.679 23 S HA 0.067 4.537 4.470 0.000 0.000 0.258 23 S C 0.492 175.070 174.600 -0.037 0.000 1.068 23 S CA -0.232 57.943 58.200 -0.042 0.000 1.115 23 S CB 0.529 63.713 63.200 -0.026 0.000 1.078 23 S HN 0.322 nan 8.310 nan 0.000 0.603 24 Q N 2.803 122.576 119.800 -0.046 0.000 2.330 24 Q HA 0.277 4.617 4.340 0.000 0.000 0.279 24 Q C -2.615 173.361 176.000 -0.040 0.000 1.024 24 Q CA -1.298 54.479 55.803 -0.044 0.000 0.900 24 Q CB 0.216 28.923 28.738 -0.052 0.000 1.221 24 Q HN 0.129 nan 8.270 nan 0.000 0.396 25 P HA -0.036 nan 4.420 nan 0.000 0.272 25 P C 0.223 177.501 177.300 -0.037 0.000 1.223 25 P CA -0.360 62.727 63.100 -0.022 0.000 0.784 25 P CB 0.588 32.274 31.700 -0.024 0.000 0.923 26 L N 3.441 124.669 121.223 0.009 0.000 2.081 26 L HA -0.208 4.132 4.340 0.000 0.000 0.212 26 L C 2.095 178.920 176.870 -0.074 0.000 1.080 26 L CA 1.941 56.797 54.840 0.026 0.000 0.754 26 L CB -0.813 41.323 42.059 0.128 0.000 0.893 26 L HN 0.336 nan 8.230 nan 0.000 0.433 27 K N -0.887 119.338 120.400 -0.292 0.000 2.160 27 K HA -0.215 4.105 4.320 0.000 0.000 0.206 27 K C 1.344 177.706 176.600 -0.398 0.000 1.047 27 K CA 2.019 57.813 56.287 -0.821 0.000 0.930 27 K CB -0.114 31.915 32.500 -0.784 0.000 0.720 27 K HN 0.560 nan 8.250 nan 0.000 0.450 28 D N -0.921 119.354 120.400 -0.208 0.000 2.468 28 D HA -0.066 4.574 4.640 0.000 0.000 0.243 28 D C 1.894 178.147 176.300 -0.079 0.000 0.994 28 D CA 0.520 54.446 54.000 -0.124 0.000 0.932 28 D CB -0.510 40.234 40.800 -0.093 0.000 1.078 28 D HN 0.088 nan 8.370 nan 0.000 0.473 29 S N 0.023 115.684 115.700 -0.066 0.000 2.378 29 S HA -0.190 4.280 4.470 0.000 0.000 0.229 29 S C 0.526 175.108 174.600 -0.029 0.000 1.052 29 S CA 1.538 59.710 58.200 -0.047 0.000 1.084 29 S CB -0.063 63.110 63.200 -0.045 0.000 0.950 29 S HN 0.102 nan 8.310 nan 0.000 0.440 30 D N -1.023 119.370 120.400 -0.012 0.000 2.346 30 D HA 0.574 5.214 4.640 0.000 0.000 0.255 30 D C 0.296 176.633 176.300 0.061 0.000 1.276 30 D CA 0.247 54.258 54.000 0.018 0.000 0.941 30 D CB 1.169 41.984 40.800 0.024 0.000 1.199 30 D HN 0.209 nan 8.370 nan 0.000 0.537 31 A N 3.070 125.917 122.820 0.044 0.000 1.969 31 A HA -0.125 4.195 4.320 0.000 0.000 0.218 31 A C 1.849 179.513 177.584 0.134 0.000 1.169 31 A CA 1.206 53.296 52.037 0.089 0.000 0.635 31 A CB -0.140 18.884 19.000 0.040 0.000 0.810 31 A HN 0.605 nan 8.150 nan 0.000 0.445 32 E N -0.288 119.961 120.200 0.082 0.000 2.017 32 E HA -0.139 4.211 4.350 0.000 0.000 0.193 32 E C 1.881 178.526 176.600 0.075 0.000 0.997 32 E CA 1.528 57.967 56.400 0.065 0.000 0.804 32 E CB -0.134 29.588 29.700 0.037 0.000 0.757 32 E HN 0.277 nan 8.360 nan 0.000 0.448 33 V N 0.500 120.459 119.914 0.076 0.000 2.407 33 V HA -0.249 3.871 4.120 0.000 0.000 0.248 33 V C 2.071 178.228 176.094 0.104 0.000 1.055 33 V CA 1.957 64.296 62.300 0.065 0.000 1.049 33 V CB -0.613 31.238 31.823 0.046 0.000 0.662 33 V HN 0.423 nan 8.190 nan 0.000 0.455 34 Y N 0.718 121.039 120.300 0.035 0.000 2.165 34 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 34 Y C 2.898 178.840 175.900 0.069 0.000 1.155 34 Y CA 1.917 60.062 58.100 0.076 0.000 1.164 34 Y CB -0.434 38.074 38.460 0.080 0.000 0.978 34 Y HN 0.245 nan 8.280 nan 0.000 0.513 35 S N 0.051 115.823 115.700 0.120 0.000 2.353 35 S HA -0.211 4.259 4.470 0.000 0.000 0.222 35 S C 2.051 176.632 174.600 -0.031 0.000 1.035 35 S CA 1.929 60.147 58.200 0.031 0.000 1.025 35 S CB -0.710 62.530 63.200 0.067 0.000 0.902 35 S HN 0.509 nan 8.310 nan 0.000 0.440 36 I N 1.429 121.996 120.570 -0.005 0.000 2.151 36 I HA -0.214 3.956 4.170 0.000 0.000 0.243 36 I C 2.277 178.373 176.117 -0.034 0.000 1.080 36 I CA 1.495 62.787 61.300 -0.013 0.000 1.339 36 I CB -0.558 37.442 38.000 -0.000 0.000 1.039 36 I HN 0.345 nan 8.210 nan 0.000 0.409 37 I N 0.644 121.183 120.570 -0.052 0.000 2.208 37 I HA -0.298 3.872 4.170 0.000 0.000 0.245 37 I C 2.583 178.657 176.117 -0.072 0.000 1.097 37 I CA 1.595 62.864 61.300 -0.052 0.000 1.363 37 I CB -0.378 37.595 38.000 -0.045 0.000 1.051 37 I HN 0.219 nan 8.210 nan 0.000 0.413 38 K N 0.742 121.048 120.400 -0.155 0.000 2.103 38 K HA -0.120 4.200 4.320 0.000 0.000 0.204 38 K C 2.118 178.670 176.600 -0.079 0.000 1.052 38 K CA 1.004 57.200 56.287 -0.152 0.000 0.945 38 K CB 0.044 32.397 32.500 -0.244 0.000 0.722 38 K HN 0.204 nan 8.250 nan 0.000 0.443 39 K N 0.498 120.863 120.400 -0.059 0.000 2.097 39 K HA -0.202 4.118 4.320 0.000 0.000 0.206 39 K C 2.007 178.596 176.600 -0.018 0.000 1.049 39 K CA 1.421 57.690 56.287 -0.031 0.000 0.933 39 K CB 0.049 32.537 32.500 -0.019 0.000 0.717 39 K HN 0.039 nan 8.250 nan 0.000 0.442 40 E N 0.685 120.876 120.200 -0.014 0.000 2.112 40 E HA -0.100 4.250 4.350 0.000 0.000 0.190 40 E C 1.932 178.539 176.600 0.013 0.000 0.979 40 E CA 1.196 57.599 56.400 0.006 0.000 0.814 40 E CB -0.193 29.513 29.700 0.010 0.000 0.762 40 E HN 0.059 nan 8.360 nan 0.000 0.460 41 S N -0.189 115.511 115.700 -0.001 0.000 2.370 41 S HA -0.221 4.249 4.470 0.000 0.000 0.226 41 S C 1.939 176.527 174.600 -0.020 0.000 1.033 41 S CA 1.691 59.890 58.200 -0.002 0.000 1.011 41 S CB -0.566 62.624 63.200 -0.016 0.000 0.852 41 S HN 0.424 nan 8.310 nan 0.000 0.457 42 N N 1.330 120.013 118.700 -0.027 0.000 2.039 42 N HA -0.122 4.618 4.740 0.000 0.000 0.193 42 N C 1.999 177.500 175.510 -0.015 0.000 1.044 42 N CA 1.771 54.804 53.050 -0.029 0.000 0.847 42 N CB -0.426 38.043 38.487 -0.029 0.000 1.030 42 N HN 0.414 nan 8.380 nan 0.000 0.422 43 R N 0.301 120.801 120.500 0.000 0.000 2.133 43 R HA -0.242 4.098 4.340 0.000 0.000 0.245 43 R C 2.044 178.363 176.300 0.032 0.000 1.137 43 R CA 2.198 58.307 56.100 0.015 0.000 0.947 43 R CB -0.341 29.973 30.300 0.024 0.000 0.865 43 R HN 0.505 nan 8.270 nan 0.000 0.437 44 Q N -0.665 119.168 119.800 0.054 0.000 2.226 44 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 44 Q C 2.257 178.259 176.000 0.004 0.000 0.975 44 Q CA 1.395 57.261 55.803 0.106 0.000 0.866 44 Q CB -0.111 28.734 28.738 0.178 0.000 0.915 44 Q HN 0.341 nan 8.270 nan 0.000 0.440 45 R N 0.597 121.067 120.500 -0.050 0.000 2.057 45 R HA -0.054 4.286 4.340 0.000 0.000 0.229 45 R C 1.091 177.363 176.300 -0.047 0.000 1.136 45 R CA 1.298 57.345 56.100 -0.087 0.000 0.952 45 R CB 0.230 30.480 30.300 -0.082 0.000 0.848 45 R HN 0.202 nan 8.270 nan 0.000 0.430 46 V N -0.699 119.199 119.914 -0.026 0.000 2.224 46 V HA 0.596 4.716 4.120 0.000 0.000 0.289 46 V C -0.266 175.823 176.094 -0.008 0.000 1.518 46 V CA -0.089 62.200 62.300 -0.017 0.000 1.533 46 V CB 0.282 32.095 31.823 -0.016 0.000 1.460 46 V HN 0.327 nan 8.190 nan 0.000 0.515 47 G N 1.517 110.316 108.800 -0.001 0.000 2.616 47 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 47 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 47 G C -1.465 173.449 174.900 0.023 0.000 1.489 47 G CA -1.048 44.057 45.100 0.009 0.000 0.836 47 G HN 0.346 nan 8.290 nan 0.000 0.527 48 L N 2.019 123.253 121.223 0.019 0.000 2.270 48 L HA 0.338 4.678 4.340 0.000 0.000 0.286 48 L C -0.012 176.895 176.870 0.062 0.000 1.059 48 L CA -0.656 54.204 54.840 0.034 0.000 0.839 48 L CB 1.098 43.181 42.059 0.041 0.000 1.221 48 L HN 0.370 nan 8.230 nan 0.000 0.431 49 E N 5.163 125.419 120.200 0.093 0.000 2.070 49 E HA 0.156 4.506 4.350 0.000 0.000 0.282 49 E C 0.277 176.926 176.600 0.081 0.000 1.104 49 E CA 0.046 56.495 56.400 0.082 0.000 0.876 49 E CB 1.350 31.096 29.700 0.077 0.000 1.055 49 E HN 0.582 nan 8.360 nan 0.000 0.401 50 L N 3.918 125.187 121.223 0.076 0.000 2.910 50 L HA 0.322 4.662 4.340 0.000 0.000 0.252 50 L C 0.482 177.394 176.870 0.069 0.000 1.195 50 L CA -0.124 54.774 54.840 0.097 0.000 1.003 50 L CB 0.338 42.458 42.059 0.101 0.000 1.328 50 L HN 0.352 nan 8.230 nan 0.000 0.540 51 I N 0.871 121.471 120.570 0.051 0.000 2.421 51 I HA 0.041 4.212 4.170 0.000 0.000 0.291 51 I C 1.675 177.836 176.117 0.073 0.000 1.089 51 I CA -0.139 61.191 61.300 0.049 0.000 1.354 51 I CB 1.440 39.458 38.000 0.030 0.000 1.413 51 I HN 0.190 nan 8.210 nan 0.000 0.513 52 A N 4.842 127.728 122.820 0.110 0.000 1.971 52 A HA -0.242 4.078 4.320 0.000 0.000 0.222 52 A C 2.203 179.908 177.584 0.201 0.000 1.182 52 A CA 2.490 54.645 52.037 0.196 0.000 0.649 52 A CB -0.531 18.605 19.000 0.227 0.000 0.818 52 A HN 0.792 nan 8.150 nan 0.000 0.458 53 S N -1.118 114.646 115.700 0.107 0.000 2.575 53 S HA 0.203 4.673 4.470 0.000 0.000 0.215 53 S C 0.441 175.017 174.600 -0.040 0.000 0.966 53 S CA -0.189 57.967 58.200 -0.074 0.000 0.911 53 S CB 0.070 63.246 63.200 -0.040 0.000 0.780 53 S HN 0.642 nan 8.310 nan 0.000 0.514 54 E N 1.243 121.429 120.200 -0.024 0.000 2.254 54 E HA 0.536 4.886 4.350 0.000 0.000 0.261 54 E C -0.543 175.967 176.600 -0.150 0.000 1.051 54 E CA -0.755 55.595 56.400 -0.082 0.000 0.902 54 E CB 0.725 30.353 29.700 -0.120 0.000 1.168 54 E HN 0.187 nan 8.360 nan 0.000 0.423 55 N N 0.010 118.546 118.700 -0.274 0.000 3.355 55 N HA 0.208 4.948 4.740 0.000 0.000 0.238 55 N C -1.984 173.249 175.510 -0.462 0.000 1.466 55 N CA -0.501 52.351 53.050 -0.331 0.000 0.882 55 N CB 0.720 39.174 38.487 -0.055 0.000 1.406 55 N HN 0.195 nan 8.380 nan 0.000 0.500 56 F N 1.235 121.214 119.950 0.048 0.000 2.426 56 F HA 0.668 5.195 4.527 0.000 0.000 0.348 56 F C 0.892 176.701 175.800 0.015 0.000 1.124 56 F CA -0.723 57.293 58.000 0.027 0.000 1.008 56 F CB 1.453 40.462 39.000 0.016 0.000 1.139 56 F HN 0.458 nan 8.300 nan 0.000 0.452 57 A N 2.270 125.200 122.820 0.184 0.000 2.388 57 A HA 0.520 4.840 4.320 0.000 0.000 0.257 57 A C 0.455 178.092 177.584 0.090 0.000 1.095 57 A CA -0.379 51.722 52.037 0.107 0.000 0.791 57 A CB 0.044 19.090 19.000 0.076 0.000 1.029 57 A HN 0.846 nan 8.150 nan 0.000 0.489 58 S N 1.753 117.486 115.700 0.054 0.000 2.580 58 S HA 0.065 4.535 4.470 0.000 0.000 0.266 58 S C 1.242 175.863 174.600 0.035 0.000 1.354 58 S CA 0.421 58.642 58.200 0.035 0.000 1.008 58 S CB 0.470 63.679 63.200 0.015 0.000 0.898 58 S HN 0.862 nan 8.310 nan 0.000 0.555 59 R N 0.966 121.483 120.500 0.028 0.000 2.075 59 R HA -0.079 4.261 4.340 0.000 0.000 0.232 59 R C 2.385 178.700 176.300 0.026 0.000 1.126 59 R CA 1.349 57.468 56.100 0.031 0.000 0.963 59 R CB -1.154 29.161 30.300 0.026 0.000 0.858 59 R HN 0.844 nan 8.270 nan 0.000 0.435 60 A N 0.645 123.474 122.820 0.016 0.000 1.873 60 A HA -0.168 4.152 4.320 0.000 0.000 0.218 60 A C 2.277 179.867 177.584 0.010 0.000 1.193 60 A CA 1.978 54.020 52.037 0.009 0.000 0.629 60 A CB -0.830 18.170 19.000 0.000 0.000 0.826 60 A HN 0.234 nan 8.150 nan 0.000 0.447 61 V N 0.092 120.012 119.914 0.010 0.000 2.223 61 V HA -0.293 3.827 4.120 0.000 0.000 0.244 61 V C 2.599 178.703 176.094 0.017 0.000 1.045 61 V CA 2.141 64.447 62.300 0.011 0.000 1.000 61 V CB -0.931 30.901 31.823 0.014 0.000 0.635 61 V HN 0.597 nan 8.190 nan 0.000 0.445 62 L N -0.302 120.936 121.223 0.025 0.000 2.051 62 L HA -0.291 4.049 4.340 0.000 0.000 0.214 62 L C 2.572 179.454 176.870 0.020 0.000 1.076 62 L CA 2.092 56.947 54.840 0.025 0.000 0.758 62 L CB -0.702 41.378 42.059 0.036 0.000 0.890 62 L HN 0.423 nan 8.230 nan 0.000 0.433 63 E N -0.210 120.004 120.200 0.024 0.000 2.219 63 E HA -0.247 4.103 4.350 0.000 0.000 0.198 63 E C 2.088 178.696 176.600 0.012 0.000 0.998 63 E CA 1.081 57.494 56.400 0.021 0.000 0.818 63 E CB 0.011 29.725 29.700 0.022 0.000 0.741 63 E HN 0.532 nan 8.360 nan 0.000 0.477 64 A N 0.077 122.905 122.820 0.014 0.000 2.081 64 A HA 0.030 4.350 4.320 0.000 0.000 0.214 64 A C 1.973 179.579 177.584 0.037 0.000 1.158 64 A CA 0.089 52.136 52.037 0.017 0.000 0.724 64 A CB -0.144 18.865 19.000 0.015 0.000 0.826 64 A HN 0.195 nan 8.150 nan 0.000 0.463 65 L N -0.598 120.650 121.223 0.042 0.000 2.083 65 L HA -0.131 4.209 4.340 0.000 0.000 0.209 65 L C 2.204 179.105 176.870 0.051 0.000 1.083 65 L CA 1.234 56.127 54.840 0.089 0.000 0.752 65 L CB -0.344 41.753 42.059 0.062 0.000 0.899 65 L HN 0.515 nan 8.230 nan 0.000 0.433 66 G N -0.770 108.021 108.800 -0.015 0.000 3.518 66 G HA2 0.105 4.065 3.960 0.000 0.000 0.273 66 G HA3 0.105 4.065 3.960 0.000 0.000 0.273 66 G C 0.587 175.448 174.900 -0.065 0.000 1.199 66 G CA 0.175 45.233 45.100 -0.069 0.000 0.899 66 G HN 0.369 nan 8.290 nan 0.000 0.533 67 S N -0.507 115.168 115.700 -0.041 0.000 2.652 67 S HA 0.310 4.780 4.470 0.000 0.000 0.267 67 S C 1.888 176.449 174.600 -0.065 0.000 1.201 67 S CA 0.409 58.585 58.200 -0.039 0.000 0.996 67 S CB 1.215 64.406 63.200 -0.014 0.000 1.054 67 S HN 0.418 nan 8.310 nan 0.000 0.561 68 S N 0.090 115.757 115.700 -0.054 0.000 2.474 68 S HA -0.030 4.440 4.470 0.000 0.000 0.235 68 S C 1.729 176.296 174.600 -0.055 0.000 0.997 68 S CA 0.629 58.794 58.200 -0.059 0.000 0.949 68 S CB -1.060 62.111 63.200 -0.048 0.000 0.766 68 S HN 0.621 nan 8.310 nan 0.000 0.517 69 L N 1.720 122.924 121.223 -0.031 0.000 2.187 69 L HA -0.121 4.219 4.340 0.000 0.000 0.213 69 L C 2.548 179.402 176.870 -0.028 0.000 1.100 69 L CA 1.476 56.316 54.840 0.000 0.000 0.765 69 L CB -0.920 41.170 42.059 0.052 0.000 0.904 69 L HN 0.417 nan 8.230 nan 0.000 0.437 70 N N 0.230 118.848 118.700 -0.138 0.000 2.585 70 N HA -0.171 4.569 4.740 0.000 0.000 0.188 70 N C 1.262 176.634 175.510 -0.230 0.000 1.102 70 N CA 0.905 53.748 53.050 -0.345 0.000 0.920 70 N CB -0.033 38.111 38.487 -0.571 0.000 0.963 70 N HN 0.404 nan 8.380 nan 0.000 0.447 71 N N -1.270 117.348 118.700 -0.137 0.000 2.325 71 N HA -0.009 4.731 4.740 0.000 0.000 0.182 71 N C -0.346 175.119 175.510 -0.074 0.000 1.088 71 N CA -0.096 52.894 53.050 -0.100 0.000 0.879 71 N CB 0.353 38.800 38.487 -0.067 0.000 0.983 71 N HN -0.005 nan 8.380 nan 0.000 0.471 72 K N 0.696 121.053 120.400 -0.072 0.000 2.172 72 K HA 0.186 4.506 4.320 0.000 0.000 0.276 72 K C -1.576 174.952 176.600 -0.121 0.000 1.013 72 K CA -0.361 55.894 56.287 -0.055 0.000 0.913 72 K CB 0.338 32.832 32.500 -0.010 0.000 1.055 72 K HN -0.100 nan 8.250 nan 0.000 0.461 73 Y N 1.694 121.888 120.300 -0.177 0.000 2.328 73 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 73 Y C 0.064 175.849 175.900 -0.193 0.000 1.008 73 Y CA 0.240 58.192 58.100 -0.247 0.000 1.129 73 Y CB 1.552 39.683 38.460 -0.549 0.000 1.185 73 Y HN 0.709 nan 8.280 nan 0.000 0.476 74 S N 1.105 116.864 115.700 0.099 0.000 2.701 74 S HA 0.163 4.633 4.470 0.000 0.000 0.228 74 S C 0.495 175.109 174.600 0.023 0.000 0.948 74 S CA -0.647 57.628 58.200 0.125 0.000 1.129 74 S CB -0.137 63.080 63.200 0.028 0.000 1.352 74 S HN 0.805 nan 8.310 nan 0.000 0.446 75 E N 1.524 121.782 120.200 0.097 0.000 2.233 75 E HA -0.221 4.129 4.350 0.000 0.000 0.210 75 E C 1.580 177.548 176.600 -1.054 0.000 1.046 75 E CA 1.876 57.990 56.400 -0.477 0.000 0.844 75 E CB -0.373 29.113 29.700 -0.356 0.000 0.741 75 E HN 0.777 nan 8.360 nan 0.000 0.465 76 G N -0.861 107.675 108.800 -0.440 0.000 3.048 76 G HA2 0.207 4.167 3.960 0.000 0.000 0.151 76 G HA3 0.207 4.167 3.960 0.000 0.000 0.151 76 G C -0.315 174.415 174.900 -0.283 0.000 1.803 76 G CA -0.088 44.892 45.100 -0.200 0.000 1.047 76 G HN 0.098 nan 8.290 nan 0.000 0.513 77 Y N -1.634 118.707 120.300 0.068 0.000 2.644 77 Y HA 0.395 4.945 4.550 0.000 0.000 0.338 77 Y C -1.691 174.243 175.900 0.058 0.000 1.119 77 Y CA -1.445 56.686 58.100 0.051 0.000 1.060 77 Y CB 2.215 40.721 38.460 0.077 0.000 1.294 77 Y HN 0.161 nan 8.280 nan 0.000 0.472 78 P HA -0.114 nan 4.420 nan 0.000 0.223 78 P C 1.037 178.412 177.300 0.124 0.000 1.144 78 P CA 1.885 65.064 63.100 0.132 0.000 0.783 78 P CB 0.227 31.997 31.700 0.116 0.000 0.771 79 G N -0.029 108.868 108.800 0.162 0.000 2.605 79 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 79 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 79 G C 0.305 175.266 174.900 0.102 0.000 1.279 79 G CA 0.454 45.619 45.100 0.109 0.000 0.831 79 G HN 0.396 nan 8.290 nan 0.000 0.560 80 Q N -0.671 119.213 119.800 0.140 0.000 2.323 80 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 80 Q C -0.555 175.562 176.000 0.195 0.000 1.048 80 Q CA -1.035 54.833 55.803 0.109 0.000 0.792 80 Q CB 2.432 31.196 28.738 0.044 0.000 1.280 80 Q HN 0.149 nan 8.270 nan 0.000 0.441 81 R N 1.474 122.074 120.500 0.167 0.000 2.730 81 R HA 0.361 4.701 4.340 0.000 0.000 0.228 81 R C -0.314 176.162 176.300 0.293 0.000 1.312 81 R CA -0.709 55.560 56.100 0.281 0.000 1.093 81 R CB 0.212 30.628 30.300 0.194 0.000 1.583 81 R HN 0.805 nan 8.270 nan 0.000 0.535 82 Y N -1.324 118.960 120.300 -0.026 0.000 2.588 82 Y HA 0.338 4.888 4.550 0.000 0.000 0.247 82 Y C -0.429 175.260 175.900 -0.352 0.000 1.157 82 Y CA -0.432 57.562 58.100 -0.176 0.000 1.215 82 Y CB 0.361 38.682 38.460 -0.231 0.000 1.245 82 Y HN 0.367 nan 8.280 nan 0.000 0.534 83 Y N -0.948 119.452 120.300 0.166 0.000 2.698 83 Y HA 0.752 5.302 4.550 0.000 0.000 0.332 83 Y C 0.651 176.591 175.900 0.065 0.000 1.119 83 Y CA -1.835 56.326 58.100 0.101 0.000 1.109 83 Y CB 1.284 39.808 38.460 0.106 0.000 1.308 83 Y HN -0.155 nan 8.280 nan 0.000 0.499 84 G N -1.267 107.695 108.800 0.271 0.000 2.537 84 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 84 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 84 G C 0.214 175.177 174.900 0.105 0.000 1.237 84 G CA -0.557 44.627 45.100 0.139 0.000 0.968 84 G HN 1.375 nan 8.290 nan 0.000 0.481 85 G N -0.577 108.258 108.800 0.058 0.000 2.132 85 G HA2 -0.162 3.798 3.960 0.000 0.000 0.228 85 G HA3 -0.162 3.798 3.960 0.000 0.000 0.228 85 G C 0.915 175.841 174.900 0.043 0.000 1.000 85 G CA 1.275 46.402 45.100 0.045 0.000 0.693 85 G HN 1.802 nan 8.290 nan 0.000 0.515 86 T N -2.347 112.226 114.554 0.031 0.000 3.188 86 T HA 0.360 4.710 4.350 0.000 0.000 0.250 86 T C 1.392 176.071 174.700 -0.036 0.000 1.077 86 T CA 0.868 62.986 62.100 0.032 0.000 0.967 86 T CB 0.602 69.506 68.868 0.060 0.000 1.006 86 T HN 0.367 nan 8.240 nan 0.000 0.552 87 E N 0.722 120.831 120.200 -0.151 0.000 2.097 87 E HA -0.157 4.193 4.350 0.000 0.000 0.196 87 E C 0.911 177.300 176.600 -0.352 0.000 1.000 87 E CA 1.338 57.548 56.400 -0.317 0.000 0.804 87 E CB -0.156 29.217 29.700 -0.545 0.000 0.740 87 E HN 0.639 nan 8.360 nan 0.000 0.454 88 F N 0.318 120.280 119.950 0.020 0.000 2.270 88 F HA -0.039 4.488 4.527 0.000 0.000 0.295 88 F C 2.300 178.107 175.800 0.012 0.000 1.087 88 F CA 0.223 58.231 58.000 0.014 0.000 1.365 88 F CB -0.312 38.694 39.000 0.010 0.000 1.056 88 F HN 0.036 nan 8.300 nan 0.000 0.506 89 I N 0.307 120.978 120.570 0.168 0.000 2.335 89 I HA -0.250 3.920 4.170 0.000 0.000 0.251 89 I C 1.761 177.915 176.117 0.062 0.000 1.129 89 I CA 1.375 62.733 61.300 0.097 0.000 1.402 89 I CB -1.108 36.931 38.000 0.064 0.000 1.069 89 I HN 0.114 nan 8.210 nan 0.000 0.424 90 D N 0.643 121.069 120.400 0.044 0.000 2.117 90 D HA -0.142 4.498 4.640 0.000 0.000 0.198 90 D C 2.149 178.473 176.300 0.040 0.000 0.982 90 D CA 0.893 54.911 54.000 0.031 0.000 0.828 90 D CB -0.012 40.792 40.800 0.007 0.000 0.967 90 D HN 0.405 nan 8.370 nan 0.000 0.464 91 E N 0.040 120.273 120.200 0.056 0.000 2.023 91 E HA -0.179 4.171 4.350 0.000 0.000 0.196 91 E C 2.094 178.733 176.600 0.065 0.000 1.003 91 E CA 0.504 56.947 56.400 0.071 0.000 0.809 91 E CB -0.151 29.628 29.700 0.131 0.000 0.755 91 E HN 0.087 nan 8.360 nan 0.000 0.449 92 L N 1.950 123.219 121.223 0.076 0.000 1.990 92 L HA -0.178 4.162 4.340 0.000 0.000 0.213 92 L C 1.333 178.222 176.870 0.031 0.000 1.072 92 L CA 1.770 56.641 54.840 0.052 0.000 0.755 92 L CB -0.528 41.564 42.059 0.055 0.000 0.889 92 L HN 0.049 nan 8.230 nan 0.000 0.432 96 C N 0.850 120.154 119.300 0.007 0.000 2.429 96 C HA -0.099 4.361 4.460 0.000 0.000 0.277 96 C C 2.457 177.446 174.990 -0.003 0.000 1.262 96 C CA 1.730 60.747 59.018 -0.001 0.000 1.733 96 C CB -0.710 27.026 27.740 -0.007 0.000 2.010 96 C HN 0.686 nan 8.230 nan 0.000 0.483 97 Q N 0.168 119.967 119.800 -0.003 0.000 2.124 97 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 97 Q C 2.398 178.403 176.000 0.008 0.000 0.977 97 Q CA 1.317 57.113 55.803 -0.011 0.000 0.850 97 Q CB -0.309 28.432 28.738 0.005 0.000 0.901 97 Q HN 0.630 nan 8.270 nan 0.000 0.429 98 K N 1.434 121.841 120.400 0.013 0.000 2.002 98 K HA -0.141 4.179 4.320 0.000 0.000 0.209 98 K C 1.984 178.587 176.600 0.005 0.000 1.048 98 K CA 1.221 57.515 56.287 0.012 0.000 0.930 98 K CB -0.008 32.497 32.500 0.008 0.000 0.714 98 K HN 0.114 nan 8.250 nan 0.000 0.438 99 R N -0.003 120.497 120.500 -0.000 0.000 2.152 99 R HA -0.094 4.246 4.340 0.000 0.000 0.232 99 R C 2.326 178.640 176.300 0.022 0.000 1.117 99 R CA 1.010 57.103 56.100 -0.012 0.000 0.981 99 R CB -0.250 30.038 30.300 -0.021 0.000 0.870 99 R HN 0.238 nan 8.270 nan 0.000 0.451 100 A N 1.319 124.184 122.820 0.076 0.000 1.873 100 A HA -0.103 4.217 4.320 0.000 0.000 0.215 100 A C 2.142 179.905 177.584 0.298 0.000 1.186 100 A CA 1.011 53.182 52.037 0.223 0.000 0.616 100 A CB -0.467 18.614 19.000 0.134 0.000 0.823 100 A HN 0.164 nan 8.150 nan 0.000 0.442 101 L N -0.703 120.623 121.223 0.172 0.000 2.141 101 L HA -0.230 4.110 4.340 0.000 0.000 0.209 101 L C 2.895 179.731 176.870 -0.057 0.000 1.094 101 L CA 1.288 56.175 54.840 0.079 0.000 0.763 101 L CB -0.656 41.439 42.059 0.059 0.000 0.908 101 L HN 0.542 nan 8.230 nan 0.000 0.437 102 Q N 0.016 119.773 119.800 -0.071 0.000 1.965 102 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 102 Q C 2.461 178.289 176.000 -0.287 0.000 0.981 102 Q CA 1.564 57.256 55.803 -0.184 0.000 0.834 102 Q CB -0.364 28.284 28.738 -0.150 0.000 0.900 102 Q HN 0.512 nan 8.270 nan 0.000 0.426 103 A N 0.379 123.067 122.820 -0.219 0.000 2.054 103 A HA -0.215 4.105 4.320 0.000 0.000 0.223 103 A C 1.076 178.331 177.584 -0.548 0.000 1.169 103 A CA 1.648 53.473 52.037 -0.353 0.000 0.655 103 A CB -0.668 18.135 19.000 -0.329 0.000 0.812 103 A HN 0.489 nan 8.150 nan 0.000 0.462 104 Y N -2.078 118.039 120.300 -0.305 0.000 2.681 104 Y HA 0.316 4.866 4.550 0.000 0.000 0.267 104 Y C 0.272 175.950 175.900 -0.370 0.000 1.166 104 Y CA -0.362 57.474 58.100 -0.441 0.000 1.209 104 Y CB -0.354 37.495 38.460 -1.018 0.000 1.161 104 Y HN 0.521 nan 8.280 nan 0.000 0.534 105 H N -0.172 118.749 119.070 -0.249 0.000 2.527 105 H HA -0.183 4.373 4.556 0.000 0.000 0.321 105 H C -0.860 174.335 175.328 -0.222 0.000 1.092 105 H CA 0.372 56.308 56.048 -0.186 0.000 1.118 105 H CB -1.750 27.928 29.762 -0.141 0.000 1.536 105 H HN 0.324 nan 8.280 nan 0.000 0.407 106 L N 0.480 121.580 121.223 -0.205 0.000 2.307 106 L HA 0.270 4.610 4.340 0.000 0.000 0.284 106 L C 0.626 177.508 176.870 0.020 0.000 1.023 106 L CA -0.901 53.818 54.840 -0.203 0.000 0.810 106 L CB 1.312 43.071 42.059 -0.500 0.000 1.231 106 L HN 0.193 nan 8.230 nan 0.000 0.423 107 D N 5.466 125.958 120.400 0.153 0.000 2.346 107 D HA 0.083 4.723 4.640 0.000 0.000 0.260 107 D C -1.346 175.067 176.300 0.189 0.000 1.252 107 D CA -1.735 52.355 54.000 0.150 0.000 0.895 107 D CB 1.134 42.024 40.800 0.150 0.000 1.097 107 D HN 0.240 nan 8.370 nan 0.000 0.489 108 P HA -0.182 nan 4.420 nan 0.000 0.227 108 P C 0.683 178.049 177.300 0.111 0.000 1.145 108 P CA 0.826 63.998 63.100 0.119 0.000 0.769 108 P CB 0.424 32.169 31.700 0.076 0.000 0.769 109 Q N -1.099 118.764 119.800 0.105 0.000 2.269 109 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 109 Q C 1.914 177.954 176.000 0.068 0.000 0.946 109 Q CA 1.088 56.941 55.803 0.084 0.000 0.877 109 Q CB -0.414 28.369 28.738 0.074 0.000 0.963 109 Q HN 0.383 nan 8.270 nan 0.000 0.472 110 C N -1.822 117.517 119.300 0.064 0.000 3.230 110 C HA 0.265 4.725 4.460 0.000 0.000 0.300 110 C C 0.304 175.086 174.990 -0.347 0.000 1.292 110 C CA -0.866 58.091 59.018 -0.101 0.000 1.707 110 C CB -0.389 27.297 27.740 -0.091 0.000 2.181 110 C HN 0.327 nan 8.230 nan 0.000 0.655 111 W N 0.188 121.499 121.300 0.018 0.000 2.962 111 W HA 0.623 5.283 4.660 0.000 0.000 0.341 111 W C 0.199 176.664 176.519 -0.092 0.000 1.155 111 W CA -0.108 57.223 57.345 -0.023 0.000 1.165 111 W CB 1.095 30.553 29.460 -0.003 0.000 1.435 111 W HN 0.127 nan 8.180 nan 0.000 0.546 112 G N 0.092 108.859 108.800 -0.056 0.000 2.690 112 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 112 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 112 G C -1.940 172.486 174.900 -0.789 0.000 1.403 112 G CA -0.813 44.069 45.100 -0.364 0.000 0.864 112 G HN 0.461 nan 8.290 nan 0.000 0.480 113 V N -0.139 119.480 119.914 -0.492 0.000 3.160 113 V HA 0.685 4.805 4.120 0.000 0.000 0.310 113 V C -0.903 175.120 176.094 -0.118 0.000 1.181 113 V CA -1.318 60.695 62.300 -0.479 0.000 1.047 113 V CB 2.303 33.789 31.823 -0.562 0.000 1.068 113 V HN 0.737 nan 8.190 nan 0.000 0.441 114 N N 0.915 119.557 118.700 -0.097 0.000 2.461 114 N HA 0.373 5.113 4.740 0.000 0.000 0.284 114 N C -0.383 175.084 175.510 -0.072 0.000 1.049 114 N CA -0.205 52.880 53.050 0.057 0.000 0.889 114 N CB 2.299 40.885 38.487 0.164 0.000 1.365 114 N HN 0.745 nan 8.380 nan 0.000 0.499 115 V N 1.305 121.184 119.914 -0.058 0.000 3.099 115 V HA 0.311 4.431 4.120 0.000 0.000 0.356 115 V C 0.951 176.986 176.094 -0.099 0.000 1.364 115 V CA 0.101 62.346 62.300 -0.093 0.000 1.229 115 V CB 0.052 31.828 31.823 -0.078 0.000 1.227 115 V HN 0.556 nan 8.190 nan 0.000 0.493 116 Q N 0.302 120.031 119.800 -0.118 0.000 2.384 116 Q HA 0.236 4.576 4.340 0.000 0.000 0.207 116 Q C -1.817 173.998 176.000 -0.307 0.000 0.904 116 Q CA -0.876 54.802 55.803 -0.208 0.000 0.933 116 Q CB -0.218 28.367 28.738 -0.256 0.000 1.077 116 Q HN 0.548 nan 8.270 nan 0.000 0.522 117 P HA -0.100 nan 4.420 nan 0.000 0.263 117 P C -0.350 176.837 177.300 -0.188 0.000 1.195 117 P CA 0.474 63.427 63.100 -0.245 0.000 0.762 117 P CB 0.215 31.847 31.700 -0.113 0.000 0.799 118 Y N 1.162 121.389 120.300 -0.122 0.000 2.256 118 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 118 Y C 1.648 177.516 175.900 -0.053 0.000 1.155 118 Y CA 1.141 59.151 58.100 -0.150 0.000 1.203 118 Y CB -0.258 38.093 38.460 -0.180 0.000 0.980 118 Y HN 0.318 nan 8.280 nan 0.000 0.530 119 S N -2.906 112.868 115.700 0.124 0.000 2.694 119 S HA 0.492 4.962 4.470 0.000 0.000 0.273 119 S C 1.110 175.770 174.600 0.100 0.000 1.180 119 S CA -0.302 57.976 58.200 0.130 0.000 0.864 119 S CB 0.281 63.566 63.200 0.141 0.000 1.198 119 S HN 0.194 nan 8.310 nan 0.000 0.499 120 G N 1.484 110.356 108.800 0.120 0.000 2.453 120 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 120 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 120 G C 1.480 176.399 174.900 0.030 0.000 1.201 120 G CA 1.504 46.630 45.100 0.044 0.000 0.784 120 G HN 0.676 nan 8.290 nan 0.000 0.545 121 S N 1.913 117.654 115.700 0.068 0.000 2.365 121 S HA -0.111 4.359 4.470 0.000 0.000 0.225 121 S C 0.258 174.923 174.600 0.109 0.000 1.039 121 S CA 1.877 60.144 58.200 0.112 0.000 1.033 121 S CB -0.992 62.309 63.200 0.168 0.000 0.887 121 S HN 0.306 nan 8.310 nan 0.000 0.447 122 P HA -0.057 nan 4.420 nan 0.000 0.215 122 P C 1.560 178.883 177.300 0.037 0.000 1.153 122 P CA 1.507 64.652 63.100 0.076 0.000 0.853 122 P CB -0.144 31.594 31.700 0.063 0.000 0.788 123 A N -0.283 122.535 122.820 -0.004 0.000 1.883 123 A HA -0.269 4.051 4.320 0.000 0.000 0.217 123 A C 2.145 179.661 177.584 -0.113 0.000 1.186 123 A CA 2.151 54.160 52.037 -0.047 0.000 0.624 123 A CB -1.546 17.431 19.000 -0.038 0.000 0.822 123 A HN 0.137 nan 8.150 nan 0.000 0.444 124 N N -0.911 117.705 118.700 -0.141 0.000 2.039 124 N HA -0.151 4.589 4.740 0.000 0.000 0.193 124 N C 1.470 176.515 175.510 -0.774 0.000 1.044 124 N CA 1.593 54.394 53.050 -0.415 0.000 0.847 124 N CB -0.773 37.587 38.487 -0.211 0.000 1.030 124 N HN 0.491 nan 8.380 nan 0.000 0.422 125 F N 1.742 121.438 119.950 -0.423 0.000 2.154 125 F HA -0.189 4.338 4.527 0.000 0.000 0.301 125 F C 2.204 177.902 175.800 -0.169 0.000 1.087 125 F CA 1.312 59.200 58.000 -0.187 0.000 1.274 125 F CB -0.287 38.757 39.000 0.072 0.000 1.009 125 F HN 0.063 nan 8.300 nan 0.000 0.485 126 A N -0.587 122.226 122.820 -0.011 0.000 1.902 126 A HA -0.152 4.168 4.320 0.000 0.000 0.217 126 A C 2.304 179.795 177.584 -0.154 0.000 1.181 126 A CA 2.017 54.034 52.037 -0.034 0.000 0.623 126 A CB -1.288 17.697 19.000 -0.026 0.000 0.818 126 A HN 0.241 nan 8.150 nan 0.000 0.443 127 V N -1.045 118.703 119.914 -0.277 0.000 2.323 127 V HA -0.234 3.886 4.120 0.000 0.000 0.244 127 V C 2.432 178.394 176.094 -0.221 0.000 1.041 127 V CA 1.794 63.945 62.300 -0.249 0.000 1.025 127 V CB -1.131 30.543 31.823 -0.249 0.000 0.656 127 V HN 0.645 nan 8.190 nan 0.000 0.451 128 Y N 0.913 121.017 120.300 -0.327 0.000 2.165 128 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 128 Y C 2.827 178.455 175.900 -0.452 0.000 1.155 128 Y CA 1.334 59.065 58.100 -0.616 0.000 1.164 128 Y CB -1.933 35.809 38.460 -1.197 0.000 0.978 128 Y HN 0.201 nan 8.280 nan 0.000 0.513 129 T N 0.065 114.526 114.554 -0.156 0.000 2.788 129 T HA -0.155 4.195 4.350 0.000 0.000 0.268 129 T C 2.199 176.901 174.700 0.003 0.000 1.044 129 T CA 1.463 63.569 62.100 0.010 0.000 1.139 129 T CB -0.504 68.350 68.868 -0.022 0.000 0.867 129 T HN 0.450 nan 8.240 nan 0.000 0.454 130 A N 0.637 123.425 122.820 -0.054 0.000 1.898 130 A HA 0.201 4.521 4.320 0.000 0.000 0.214 130 A C 2.134 179.689 177.584 -0.049 0.000 1.183 130 A CA 0.897 52.899 52.037 -0.058 0.000 0.622 130 A CB -0.362 18.578 19.000 -0.099 0.000 0.824 130 A HN 0.477 nan 8.150 nan 0.000 0.444 131 L N -1.336 119.847 121.223 -0.066 0.000 2.470 131 L HA 0.081 4.421 4.340 0.000 0.000 0.219 131 L C 2.032 178.937 176.870 0.058 0.000 1.071 131 L CA 0.222 55.044 54.840 -0.029 0.000 0.850 131 L CB 0.021 41.973 42.059 -0.178 0.000 1.040 131 L HN 0.169 nan 8.230 nan 0.000 0.475 132 V N -1.087 118.837 119.914 0.016 0.000 2.575 132 V HA 0.067 4.187 4.120 0.000 0.000 0.242 132 V C 0.270 176.459 176.094 0.157 0.000 1.045 132 V CA 0.223 62.547 62.300 0.040 0.000 1.065 132 V CB -0.217 31.510 31.823 -0.160 0.000 0.717 132 V HN 0.453 nan 8.190 nan 0.000 0.467 133 E N -1.016 119.334 120.200 0.249 0.000 8.073 133 E HA -0.146 4.204 4.350 0.000 0.000 0.466 133 E C -2.633 174.144 176.600 0.296 0.000 0.782 133 E CA -0.266 56.282 56.400 0.247 0.000 1.366 133 E CB -1.018 28.759 29.700 0.127 0.000 0.986 133 E HN 0.280 nan 8.360 nan 0.000 0.263 134 P HA -0.169 nan 4.420 nan 0.000 0.259 134 P C -0.235 177.018 177.300 -0.078 0.000 1.155 134 P CA 1.083 64.053 63.100 -0.218 0.000 0.759 134 P CB 0.125 31.730 31.700 -0.159 0.000 0.753 135 H N -0.947 118.133 119.070 0.016 0.000 3.395 135 H HA -0.157 4.399 4.556 0.000 0.000 0.222 135 H C 1.026 176.431 175.328 0.128 0.000 1.099 135 H CA 1.218 57.309 56.048 0.072 0.000 1.182 135 H CB -1.978 27.803 29.762 0.032 0.000 1.188 135 H HN 0.627 nan 8.280 nan 0.000 0.317 136 G N 0.918 109.888 108.800 0.284 0.000 2.544 136 G HA2 0.336 4.296 3.960 0.000 0.000 0.242 136 G HA3 0.336 4.296 3.960 0.000 0.000 0.242 136 G C 0.353 175.346 174.900 0.156 0.000 1.247 136 G CA -0.559 44.657 45.100 0.193 0.000 0.840 136 G HN 0.189 nan 8.290 nan 0.000 0.578 137 R N 0.367 120.880 120.500 0.021 0.000 2.357 137 R HA 0.515 4.855 4.340 0.000 0.000 0.296 137 R C -0.168 176.177 176.300 0.075 0.000 1.052 137 R CA -0.128 55.959 56.100 -0.020 0.000 0.988 137 R CB 1.069 31.092 30.300 -0.463 0.000 1.025 137 R HN 0.409 nan 8.270 nan 0.000 0.469 141 L N 1.320 122.023 121.223 -0.866 0.000 2.361 141 L HA 0.466 4.806 4.340 0.000 0.000 0.278 141 L C 0.400 177.060 176.870 -0.350 0.000 1.113 141 L CA -0.491 53.831 54.840 -0.864 0.000 0.849 141 L CB 0.625 42.441 42.059 -0.405 0.000 1.155 141 L HN 0.572 nan 8.230 nan 0.000 0.452 142 D N 2.950 123.178 120.400 -0.287 0.000 2.601 142 D HA -0.153 4.487 4.640 0.000 0.000 0.229 142 D C 1.133 177.383 176.300 -0.083 0.000 1.140 142 D CA 0.219 54.158 54.000 -0.100 0.000 0.862 142 D CB 0.709 41.478 40.800 -0.052 0.000 1.192 142 D HN 0.607 nan 8.370 nan 0.000 0.480 143 L N 6.564 127.743 121.223 -0.073 0.000 1.978 143 L HA -0.114 4.226 4.340 0.000 0.000 0.218 143 L C -0.794 175.964 176.870 -0.186 0.000 1.075 143 L CA 1.997 56.708 54.840 -0.217 0.000 0.767 143 L CB -1.292 40.423 42.059 -0.573 0.000 0.890 143 L HN 0.607 nan 8.230 nan 0.000 0.434 144 P HA -0.088 nan 4.420 nan 0.000 0.230 144 P C 0.380 177.645 177.300 -0.059 0.000 1.158 144 P CA 1.243 64.281 63.100 -0.104 0.000 0.769 144 P CB 0.036 31.694 31.700 -0.070 0.000 0.807 145 D N -0.814 119.555 120.400 -0.052 0.000 2.354 145 D HA 0.190 4.830 4.640 0.000 0.000 0.209 145 D C 1.510 177.799 176.300 -0.018 0.000 1.015 145 D CA 1.155 55.141 54.000 -0.023 0.000 0.867 145 D CB -0.013 40.771 40.800 -0.026 0.000 0.933 145 D HN 0.216 nan 8.370 nan 0.000 0.520 146 G N -1.040 107.732 108.800 -0.047 0.000 2.321 146 G HA2 -0.019 3.941 3.960 0.000 0.000 0.174 146 G HA3 -0.019 3.941 3.960 0.000 0.000 0.174 146 G C 0.631 175.509 174.900 -0.038 0.000 1.008 146 G CA -0.237 44.847 45.100 -0.026 0.000 0.739 146 G HN 0.471 nan 8.290 nan 0.000 0.502 147 G N -0.910 107.855 108.800 -0.058 0.000 2.537 147 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 147 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 147 G C -0.736 174.108 174.900 -0.093 0.000 1.310 147 G CA -0.378 44.718 45.100 -0.007 0.000 1.027 147 G HN 0.408 nan 8.290 nan 0.000 0.505 148 H N -0.068 118.762 119.070 -0.401 0.000 2.524 148 H HA 0.287 4.843 4.556 0.000 0.000 0.353 148 H C 1.361 176.501 175.328 -0.312 0.000 1.136 148 H CA -0.694 55.108 56.048 -0.411 0.000 1.193 148 H CB 1.797 31.252 29.762 -0.511 0.000 1.558 148 H HN 0.294 nan 8.280 nan 0.000 0.515 149 L N 2.369 123.350 121.223 -0.404 0.000 2.054 149 L HA -0.306 4.034 4.340 0.000 0.000 0.220 149 L C 2.430 179.433 176.870 0.221 0.000 1.081 149 L CA 2.428 57.224 54.840 -0.073 0.000 0.780 149 L CB -0.675 41.302 42.059 -0.137 0.000 0.893 149 L HN 0.739 nan 8.230 nan 0.000 0.438 150 T N -4.747 110.083 114.554 0.460 0.000 2.996 150 T HA -0.230 4.120 4.350 0.000 0.000 0.271 150 T C 1.182 176.203 174.700 0.535 0.000 1.126 150 T CA 1.235 63.623 62.100 0.481 0.000 1.103 150 T CB -0.772 68.343 68.868 0.411 0.000 0.870 150 T HN 0.553 nan 8.240 nan 0.000 0.528 151 H N 1.406 120.658 119.070 0.303 0.000 2.536 151 H HA 0.453 5.009 4.556 0.000 0.000 0.276 151 H C 1.211 176.585 175.328 0.076 0.000 1.019 151 H CA -0.443 55.699 56.048 0.157 0.000 1.159 151 H CB -0.229 29.585 29.762 0.086 0.000 1.373 151 H HN 0.621 nan 8.280 nan 0.000 0.584 152 G N 1.044 109.999 108.800 0.258 0.000 3.172 152 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 152 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 152 G C -1.174 173.870 174.900 0.240 0.000 1.009 152 G CA -0.471 44.749 45.100 0.201 0.000 0.787 152 G HN 0.276 nan 8.290 nan 0.000 0.559 156 D N 0.596 120.945 120.400 -0.084 0.000 2.264 156 D HA -0.051 4.589 4.640 0.000 0.000 0.208 156 D C 1.398 177.669 176.300 -0.049 0.000 0.966 156 D CA 1.178 55.145 54.000 -0.054 0.000 0.864 156 D CB 0.301 41.079 40.800 -0.036 0.000 0.933 156 D HN 0.221 nan 8.370 nan 0.000 0.499 157 K N 0.197 120.564 120.400 -0.056 0.000 2.172 157 K HA 0.148 4.468 4.320 0.000 0.000 0.203 157 K C 0.584 177.151 176.600 -0.054 0.000 1.040 157 K CA 0.606 56.865 56.287 -0.046 0.000 0.974 157 K CB 0.369 32.848 32.500 -0.036 0.000 0.857 157 K HN 0.034 nan 8.250 nan 0.000 0.464 158 K N 0.179 120.532 120.400 -0.078 0.000 2.508 158 K HA 0.276 4.596 4.320 0.000 0.000 0.260 158 K C -1.363 175.163 176.600 -0.124 0.000 0.949 158 K CA -0.645 55.593 56.287 -0.082 0.000 0.834 158 K CB 1.484 33.948 32.500 -0.061 0.000 1.365 158 K HN -0.173 nan 8.250 nan 0.000 0.437 159 K N 4.535 124.872 120.400 -0.105 0.000 2.263 159 K HA 0.223 4.543 4.320 0.000 0.000 0.282 159 K C 0.968 177.511 176.600 -0.096 0.000 1.089 159 K CA -0.498 55.719 56.287 -0.117 0.000 0.907 159 K CB 0.702 33.151 32.500 -0.086 0.000 1.148 159 K HN 0.416 nan 8.250 nan 0.000 0.470 160 I N 0.544 121.045 120.570 -0.115 0.000 2.185 160 I HA -0.128 4.042 4.170 0.000 0.000 0.235 160 I C 1.530 177.685 176.117 0.064 0.000 1.069 160 I CA 0.962 62.253 61.300 -0.015 0.000 1.354 160 I CB -0.958 37.068 38.000 0.043 0.000 1.093 160 I HN 0.478 nan 8.210 nan 0.000 0.411 161 S N 0.632 116.410 115.700 0.131 0.000 2.580 161 S HA 0.261 4.731 4.470 0.000 0.000 0.266 161 S C 1.332 176.045 174.600 0.188 0.000 1.354 161 S CA 0.220 58.535 58.200 0.190 0.000 1.008 161 S CB 1.287 64.644 63.200 0.262 0.000 0.898 161 S HN 0.341 nan 8.310 nan 0.000 0.555 162 A N 2.789 125.771 122.820 0.269 0.000 1.930 162 A HA 0.010 4.330 4.320 0.000 0.000 0.217 162 A C 2.251 180.178 177.584 0.573 0.000 1.175 162 A CA 2.101 54.365 52.037 0.378 0.000 0.627 162 A CB -1.683 17.560 19.000 0.405 0.000 0.815 162 A HN 0.901 nan 8.150 nan 0.000 0.443 163 T N 0.967 115.879 114.554 0.597 0.000 2.652 163 T HA -0.177 4.173 4.350 0.000 0.000 0.267 163 T C 2.187 177.148 174.700 0.436 0.000 1.039 163 T CA 2.154 64.629 62.100 0.626 0.000 1.153 163 T CB -0.513 68.618 68.868 0.440 0.000 0.863 163 T HN 0.775 nan 8.240 nan 0.000 0.428 164 S N 0.578 116.427 115.700 0.249 0.000 2.561 164 S HA 0.135 4.605 4.470 0.000 0.000 0.225 164 S C 1.917 176.554 174.600 0.062 0.000 0.977 164 S CA 0.241 58.526 58.200 0.142 0.000 0.926 164 S CB -0.616 62.617 63.200 0.055 0.000 0.769 164 S HN 0.472 nan 8.310 nan 0.000 0.533 165 I N -0.449 120.126 120.570 0.008 0.000 2.339 165 I HA 0.083 4.253 4.170 0.000 0.000 0.245 165 I C 1.485 177.369 176.117 -0.388 0.000 1.096 165 I CA 1.030 62.186 61.300 -0.240 0.000 1.408 165 I CB -0.147 37.568 38.000 -0.474 0.000 1.092 165 I HN 0.223 nan 8.210 nan 0.000 0.423 166 F N -0.209 119.667 119.950 -0.124 0.000 2.754 166 F HA 0.211 4.738 4.527 0.000 0.000 0.297 166 F C 0.377 175.596 175.800 -0.970 0.000 1.122 166 F CA 0.158 57.832 58.000 -0.544 0.000 1.400 166 F CB -0.029 38.632 39.000 -0.564 0.000 1.117 166 F HN -0.173 nan 8.300 nan 0.000 0.587 167 F N -0.868 119.127 119.950 0.076 0.000 2.631 167 F HA 0.477 5.004 4.527 0.000 0.000 0.328 167 F C -0.016 175.829 175.800 0.075 0.000 1.067 167 F CA -1.468 56.548 58.000 0.028 0.000 0.969 167 F CB 0.763 39.753 39.000 -0.016 0.000 1.332 167 F HN -0.440 nan 8.300 nan 0.000 0.490 168 E N 1.342 121.727 120.200 0.308 0.000 2.081 168 E HA 0.352 4.702 4.350 0.000 0.000 0.276 168 E C -0.638 176.162 176.600 0.333 0.000 0.950 168 E CA -0.278 56.286 56.400 0.273 0.000 0.776 168 E CB 1.457 31.300 29.700 0.239 0.000 1.094 168 E HN 0.635 nan 8.360 nan 0.000 0.402 172 Y N -0.932 119.315 120.300 -0.088 0.000 2.621 172 Y HA 0.877 5.427 4.550 0.000 0.000 0.334 172 Y C 0.036 175.886 175.900 -0.084 0.000 1.074 172 Y CA -0.908 57.132 58.100 -0.100 0.000 1.149 172 Y CB 1.337 39.720 38.460 -0.127 0.000 1.302 172 Y HN 0.203 nan 8.280 nan 0.000 0.501 173 K N 0.713 121.230 120.400 0.195 0.000 2.261 173 K HA 0.727 5.047 4.320 0.000 0.000 0.242 173 K C -1.094 175.579 176.600 0.122 0.000 1.083 173 K CA -1.025 55.329 56.287 0.112 0.000 0.880 173 K CB 2.260 34.807 32.500 0.078 0.000 1.353 173 K HN 0.728 nan 8.250 nan 0.000 0.486 174 V N -1.467 118.519 119.914 0.120 0.000 2.667 174 V HA 0.396 4.516 4.120 0.000 0.000 0.308 174 V C -0.652 175.585 176.094 0.238 0.000 1.048 174 V CA -0.994 61.412 62.300 0.177 0.000 0.928 174 V CB 1.275 33.203 31.823 0.177 0.000 1.004 174 V HN 0.576 nan 8.190 nan 0.000 0.444 175 Y N 7.346 127.717 120.300 0.118 0.000 2.650 175 Y HA 0.340 4.890 4.550 0.000 0.000 0.342 175 Y C -1.270 174.681 175.900 0.085 0.000 1.110 175 Y CA -2.264 55.894 58.100 0.096 0.000 1.438 175 Y CB 1.071 39.599 38.460 0.113 0.000 1.181 175 Y HN 0.612 nan 8.280 nan 0.000 0.526 176 P HA -0.234 nan 4.420 nan 0.000 0.218 176 P C 1.073 178.252 177.300 -0.202 0.000 1.148 176 P CA 1.455 64.506 63.100 -0.082 0.000 0.822 176 P CB 0.540 32.206 31.700 -0.057 0.000 0.784 177 E N 0.341 120.240 120.200 -0.503 0.000 2.077 177 E HA -0.134 4.216 4.350 0.000 0.000 0.193 177 E C 1.952 178.419 176.600 -0.221 0.000 0.989 177 E CA 2.307 58.422 56.400 -0.475 0.000 0.800 177 E CB -0.742 28.424 29.700 -0.890 0.000 0.746 177 E HN 0.357 nan 8.360 nan 0.000 0.452 178 T N -5.174 109.316 114.554 -0.107 0.000 2.975 178 T HA 0.331 4.681 4.350 0.000 0.000 0.257 178 T C 1.441 176.241 174.700 0.166 0.000 1.003 178 T CA 0.605 62.776 62.100 0.119 0.000 0.932 178 T CB 0.617 69.661 68.868 0.294 0.000 1.087 178 T HN 0.291 nan 8.240 nan 0.000 0.512 179 G N 0.537 109.407 108.800 0.117 0.000 2.179 179 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 179 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 179 G C -0.178 174.772 174.900 0.083 0.000 0.977 179 G CA 0.198 45.328 45.100 0.050 0.000 0.641 179 G HN 0.635 nan 8.290 nan 0.000 0.533 180 Y N -0.042 120.388 120.300 0.216 0.000 2.352 180 Y HA 0.616 5.166 4.550 0.000 0.000 0.326 180 Y C 1.472 177.572 175.900 0.333 0.000 1.166 180 Y CA -0.982 57.312 58.100 0.322 0.000 1.182 180 Y CB 0.840 39.448 38.460 0.246 0.000 1.216 180 Y HN 0.128 nan 8.280 nan 0.000 0.474 181 I N 3.056 123.928 120.570 0.503 0.000 2.741 181 I HA -0.144 4.026 4.170 0.000 0.000 0.288 181 I C 0.546 176.740 176.117 0.129 0.000 1.192 181 I CA 0.329 61.689 61.300 0.099 0.000 1.426 181 I CB 0.234 38.010 38.000 -0.374 0.000 1.367 181 I HN 0.577 nan 8.210 nan 0.000 0.563 182 N N 6.994 125.717 118.700 0.037 0.000 3.050 182 N HA 0.004 4.744 4.740 0.000 0.000 0.289 182 N C 0.587 176.071 175.510 -0.044 0.000 1.209 182 N CA 0.072 53.150 53.050 0.047 0.000 1.154 182 N CB 0.040 38.543 38.487 0.028 0.000 1.444 182 N HN 0.363 nan 8.380 nan 0.000 0.529 183 Y N 0.158 120.402 120.300 -0.093 0.000 2.384 183 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 183 Y C 1.854 177.679 175.900 -0.125 0.000 1.152 183 Y CA 0.788 58.798 58.100 -0.149 0.000 1.258 183 Y CB 0.068 38.450 38.460 -0.129 0.000 0.979 183 Y HN 0.385 nan 8.280 nan 0.000 0.549 184 D N -0.327 120.104 120.400 0.051 0.000 2.117 184 D HA -0.187 4.453 4.640 0.000 0.000 0.198 184 D C 2.082 178.362 176.300 -0.033 0.000 0.982 184 D CA 1.140 55.136 54.000 -0.007 0.000 0.828 184 D CB -0.254 40.525 40.800 -0.036 0.000 0.967 184 D HN 0.472 nan 8.370 nan 0.000 0.464 185 Q N 0.236 120.009 119.800 -0.045 0.000 2.119 185 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 185 Q C 2.264 178.233 176.000 -0.052 0.000 0.972 185 Q CA 0.629 56.406 55.803 -0.042 0.000 0.847 185 Q CB -0.037 28.683 28.738 -0.029 0.000 0.903 185 Q HN 0.135 nan 8.270 nan 0.000 0.433 186 L N 1.355 122.518 121.223 -0.099 0.000 1.989 186 L HA -0.202 4.138 4.340 0.000 0.000 0.211 186 L C 2.136 178.956 176.870 -0.084 0.000 1.071 186 L CA 2.404 57.157 54.840 -0.146 0.000 0.749 186 L CB -0.855 40.967 42.059 -0.395 0.000 0.890 186 L HN 0.321 nan 8.230 nan 0.000 0.431 187 E N -1.005 119.158 120.200 -0.063 0.000 2.118 187 E HA -0.257 4.093 4.350 0.000 0.000 0.195 187 E C 2.049 178.636 176.600 -0.022 0.000 0.992 187 E CA 1.216 57.599 56.400 -0.029 0.000 0.804 187 E CB -0.041 29.651 29.700 -0.013 0.000 0.741 187 E HN 0.531 nan 8.360 nan 0.000 0.458 188 E N 0.569 120.753 120.200 -0.027 0.000 2.017 188 E HA -0.164 4.186 4.350 0.000 0.000 0.193 188 E C 1.902 178.487 176.600 -0.024 0.000 0.997 188 E CA 0.952 57.338 56.400 -0.023 0.000 0.804 188 E CB -0.265 29.420 29.700 -0.024 0.000 0.757 188 E HN 0.270 nan 8.360 nan 0.000 0.448 189 N N 0.787 119.472 118.700 -0.025 0.000 2.166 189 N HA -0.129 4.611 4.740 0.000 0.000 0.186 189 N C 1.686 177.195 175.510 -0.001 0.000 1.019 189 N CA 1.275 54.312 53.050 -0.022 0.000 0.856 189 N CB -0.450 38.014 38.487 -0.039 0.000 0.993 189 N HN 0.152 nan 8.380 nan 0.000 0.426 190 A N 0.757 123.582 122.820 0.009 0.000 1.978 190 A HA -0.179 4.141 4.320 0.000 0.000 0.220 190 A C 2.384 179.945 177.584 -0.037 0.000 1.170 190 A CA 2.119 54.181 52.037 0.042 0.000 0.636 190 A CB -0.750 18.273 19.000 0.039 0.000 0.810 190 A HN 0.484 nan 8.150 nan 0.000 0.448 191 S N -0.384 115.278 115.700 -0.064 0.000 2.428 191 S HA -0.007 4.463 4.470 0.000 0.000 0.230 191 S C 1.703 176.122 174.600 -0.301 0.000 1.014 191 S CA 1.325 59.454 58.200 -0.118 0.000 0.957 191 S CB -0.519 62.654 63.200 -0.043 0.000 0.784 191 S HN 0.459 nan 8.310 nan 0.000 0.499 192 L N -1.243 119.856 121.223 -0.206 0.000 2.307 192 L HA 0.330 4.670 4.340 0.000 0.000 0.211 192 L C 2.244 178.986 176.870 -0.213 0.000 1.099 192 L CA 0.653 55.380 54.840 -0.189 0.000 0.816 192 L CB -0.341 41.698 42.059 -0.033 0.000 0.952 192 L HN 0.288 nan 8.230 nan 0.000 0.455 193 F N 0.231 119.981 119.950 -0.333 0.000 2.446 193 F HA 0.103 4.630 4.527 0.000 0.000 0.292 193 F C 0.481 176.231 175.800 -0.083 0.000 1.096 193 F CA -0.024 57.888 58.000 -0.148 0.000 1.438 193 F CB 0.064 39.033 39.000 -0.052 0.000 1.107 193 F HN 0.145 nan 8.300 nan 0.000 0.546 194 H N -0.197 118.917 119.070 0.073 0.000 2.969 194 H HA -0.095 4.461 4.556 0.000 0.000 0.347 194 H C -2.454 172.804 175.328 -0.116 0.000 1.235 194 H CA -0.078 55.944 56.048 -0.044 0.000 1.179 194 H CB -1.958 27.744 29.762 -0.100 0.000 1.578 194 H HN 0.167 nan 8.280 nan 0.000 0.431 195 P HA 0.014 nan 4.420 nan 0.000 0.272 195 P C 0.549 177.884 177.300 0.058 0.000 1.230 195 P CA -0.092 63.076 63.100 0.113 0.000 0.788 195 P CB 1.362 33.207 31.700 0.241 0.000 0.949 196 K N 0.541 120.969 120.400 0.045 0.000 2.354 196 K HA 0.258 4.578 4.320 0.000 0.000 0.194 196 K C 0.313 176.978 176.600 0.108 0.000 1.045 196 K CA 0.020 56.336 56.287 0.047 0.000 1.026 196 K CB 0.306 32.829 32.500 0.039 0.000 0.866 196 K HN 0.409 nan 8.250 nan 0.000 0.530 197 L N 0.870 122.163 121.223 0.116 0.000 2.545 197 L HA 0.481 4.821 4.340 0.000 0.000 0.258 197 L C -1.902 175.047 176.870 0.131 0.000 0.942 197 L CA -0.771 54.165 54.840 0.160 0.000 0.855 197 L CB 1.818 43.958 42.059 0.135 0.000 1.374 197 L HN -0.106 nan 8.230 nan 0.000 0.411 198 I N 4.554 125.219 120.570 0.157 0.000 2.474 198 I HA 0.456 4.626 4.170 0.000 0.000 0.294 198 I C -0.672 175.521 176.117 0.127 0.000 1.005 198 I CA -0.529 60.860 61.300 0.149 0.000 1.113 198 I CB 2.109 40.198 38.000 0.148 0.000 1.289 198 I HN 0.450 nan 8.210 nan 0.000 0.436 199 I N 5.306 125.932 120.570 0.092 0.000 2.336 199 I HA 0.483 4.653 4.170 0.000 0.000 0.292 199 I C 0.169 176.304 176.117 0.031 0.000 0.991 199 I CA -0.403 60.889 61.300 -0.013 0.000 1.227 199 I CB 1.668 39.519 38.000 -0.247 0.000 1.366 199 I HN 0.588 nan 8.210 nan 0.000 0.466 200 A N 5.398 128.251 122.820 0.054 0.000 2.654 200 A HA 0.825 5.145 4.320 0.000 0.000 0.345 200 A C 0.040 177.700 177.584 0.126 0.000 1.368 200 A CA -0.360 51.759 52.037 0.138 0.000 0.895 200 A CB 0.206 19.374 19.000 0.281 0.000 1.143 200 A HN 0.896 nan 8.150 nan 0.000 0.490 201 G N 0.384 109.219 108.800 0.060 0.000 2.616 201 G HA2 0.686 4.646 3.960 0.000 0.000 0.294 201 G HA3 0.686 4.646 3.960 0.000 0.000 0.294 201 G C -0.725 174.320 174.900 0.242 0.000 1.489 201 G CA 0.215 45.405 45.100 0.151 0.000 0.836 201 G HN 1.272 nan 8.290 nan 0.000 0.527 202 T N -2.580 112.107 114.554 0.222 0.000 2.812 202 T HA 0.744 5.094 4.350 0.000 0.000 0.294 202 T C 0.830 175.578 174.700 0.080 0.000 1.159 202 T CA 0.401 62.591 62.100 0.149 0.000 1.008 202 T CB 1.594 70.508 68.868 0.076 0.000 1.289 202 T HN 1.555 nan 8.240 nan 0.000 0.514 203 S N -1.603 114.083 115.700 -0.024 0.000 2.604 203 S HA 0.279 4.749 4.470 0.000 0.000 0.235 203 S C 0.525 174.924 174.600 -0.335 0.000 1.043 203 S CA -0.080 58.014 58.200 -0.176 0.000 0.997 203 S CB 0.009 63.249 63.200 0.067 0.000 0.956 203 S HN 0.994 nan 8.310 nan 0.000 0.535 204 C N 1.692 120.901 119.300 -0.152 0.000 3.392 204 C HA 0.610 5.070 4.460 0.000 0.000 0.217 204 C C -1.661 173.337 174.990 0.013 0.000 1.222 204 C CA -0.484 58.465 59.018 -0.115 0.000 1.200 204 C CB -1.068 26.621 27.740 -0.085 0.000 1.818 204 C HN 0.594 nan 8.230 nan 0.000 0.586 205 Y N 2.029 122.237 120.300 -0.154 0.000 2.354 205 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 205 Y C 0.756 176.578 175.900 -0.131 0.000 1.011 205 Y CA -0.103 57.924 58.100 -0.123 0.000 1.099 205 Y CB 1.982 40.400 38.460 -0.071 0.000 1.179 205 Y HN 0.406 nan 8.280 nan 0.000 0.442 206 S N 4.457 119.910 115.700 -0.412 0.000 2.605 206 S HA 0.381 4.851 4.470 0.000 0.000 0.217 206 S C 0.210 174.591 174.600 -0.366 0.000 0.958 206 S CA -0.258 57.742 58.200 -0.332 0.000 0.919 206 S CB -0.080 62.943 63.200 -0.296 0.000 0.780 206 S HN 0.451 nan 8.310 nan 0.000 0.507 207 R N 1.334 121.474 120.500 -0.601 0.000 2.873 207 R HA 0.496 4.836 4.340 0.000 0.000 0.264 207 R C -0.904 175.398 176.300 0.004 0.000 1.026 207 R CA -0.756 55.130 56.100 -0.357 0.000 1.002 207 R CB 0.327 30.290 30.300 -0.561 0.000 1.174 207 R HN 0.241 nan 8.270 nan 0.000 0.488 208 N N 0.223 118.968 118.700 0.074 0.000 2.444 208 N HA 0.240 4.980 4.740 0.000 0.000 0.255 208 N C -0.348 175.232 175.510 0.117 0.000 1.255 208 N CA -0.101 53.008 53.050 0.097 0.000 0.933 208 N CB 0.509 39.026 38.487 0.050 0.000 1.143 208 N HN 0.231 nan 8.380 nan 0.000 0.453 209 L N 0.495 121.647 121.223 -0.118 0.000 2.325 209 L HA 0.231 4.571 4.340 0.000 0.000 0.279 209 L C 0.228 176.806 176.870 -0.487 0.000 1.054 209 L CA -0.642 54.036 54.840 -0.270 0.000 0.804 209 L CB 0.968 42.697 42.059 -0.550 0.000 1.200 209 L HN 0.495 nan 8.230 nan 0.000 0.436 210 D N 1.548 121.822 120.400 -0.210 0.000 2.688 210 D HA 0.012 4.652 4.640 0.000 0.000 0.228 210 D C 0.853 177.011 176.300 -0.236 0.000 1.116 210 D CA 0.025 53.837 54.000 -0.312 0.000 1.023 210 D CB 0.138 40.575 40.800 -0.605 0.000 1.100 210 D HN 0.273 nan 8.370 nan 0.000 0.487 211 Y N 1.177 121.400 120.300 -0.128 0.000 2.193 211 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 211 Y C 2.450 178.111 175.900 -0.398 0.000 1.166 211 Y CA 1.134 59.117 58.100 -0.194 0.000 1.181 211 Y CB -0.838 37.512 38.460 -0.183 0.000 0.976 211 Y HN 0.389 nan 8.280 nan 0.000 0.520 212 A N 0.200 122.688 122.820 -0.554 0.000 1.865 212 A HA -0.272 4.048 4.320 0.000 0.000 0.217 212 A C 2.356 179.878 177.584 -0.103 0.000 1.191 212 A CA 2.207 53.964 52.037 -0.467 0.000 0.623 212 A CB -0.748 18.081 19.000 -0.286 0.000 0.826 212 A HN 0.432 nan 8.150 nan 0.000 0.444 213 R N -0.576 119.853 120.500 -0.119 0.000 2.090 213 R HA 0.061 4.401 4.340 0.000 0.000 0.228 213 R C 2.013 178.330 176.300 0.029 0.000 1.110 213 R CA 1.074 57.139 56.100 -0.058 0.000 0.973 213 R CB -0.401 29.807 30.300 -0.154 0.000 0.869 213 R HN 0.510 nan 8.270 nan 0.000 0.440 214 L N 0.340 121.604 121.223 0.068 0.000 2.042 214 L HA -0.196 4.144 4.340 0.000 0.000 0.210 214 L C 2.784 179.709 176.870 0.092 0.000 1.076 214 L CA 1.171 56.068 54.840 0.095 0.000 0.749 214 L CB -0.460 41.675 42.059 0.126 0.000 0.893 214 L HN 0.192 nan 8.230 nan 0.000 0.432 215 R N 0.496 121.058 120.500 0.103 0.000 2.091 215 R HA -0.184 4.156 4.340 0.000 0.000 0.238 215 R C 2.257 178.620 176.300 0.105 0.000 1.136 215 R CA 1.403 57.575 56.100 0.120 0.000 0.959 215 R CB -0.433 29.974 30.300 0.178 0.000 0.856 215 R HN 0.273 nan 8.270 nan 0.000 0.437 216 K N 1.012 121.463 120.400 0.084 0.000 2.009 216 K HA -0.139 4.181 4.320 0.000 0.000 0.210 216 K C 2.177 178.812 176.600 0.058 0.000 1.049 216 K CA 1.598 57.923 56.287 0.064 0.000 0.929 216 K CB -0.443 32.082 32.500 0.042 0.000 0.714 216 K HN 0.196 nan 8.250 nan 0.000 0.440 217 I N 1.260 121.860 120.570 0.051 0.000 2.208 217 I HA -0.291 3.879 4.170 0.000 0.000 0.245 217 I C 2.633 178.785 176.117 0.059 0.000 1.097 217 I CA 1.309 62.634 61.300 0.042 0.000 1.363 217 I CB -0.502 37.511 38.000 0.023 0.000 1.051 217 I HN 0.224 nan 8.210 nan 0.000 0.413 218 A N 0.710 123.581 122.820 0.084 0.000 1.877 218 A HA -0.237 4.083 4.320 0.000 0.000 0.216 218 A C 1.998 179.640 177.584 0.098 0.000 1.186 218 A CA 2.084 54.188 52.037 0.111 0.000 0.620 218 A CB -0.613 18.489 19.000 0.170 0.000 0.822 218 A HN 0.374 nan 8.150 nan 0.000 0.443 219 D N -0.161 120.301 120.400 0.104 0.000 2.219 219 D HA -0.106 4.534 4.640 0.000 0.000 0.205 219 D C 1.208 177.535 176.300 0.044 0.000 0.970 219 D CA 1.320 55.367 54.000 0.078 0.000 0.851 219 D CB -0.426 40.426 40.800 0.088 0.000 0.943 219 D HN 0.388 nan 8.370 nan 0.000 0.488 220 D N 0.554 120.981 120.400 0.046 0.000 2.123 220 D HA -0.085 4.555 4.640 0.000 0.000 0.196 220 D C 1.236 177.558 176.300 0.036 0.000 0.992 220 D CA 0.836 54.857 54.000 0.035 0.000 0.833 220 D CB -0.099 40.721 40.800 0.032 0.000 0.954 220 D HN 0.161 nan 8.370 nan 0.000 0.455 221 N N -0.432 118.294 118.700 0.044 0.000 2.235 221 N HA 0.129 4.869 4.740 0.000 0.000 0.209 221 N C 0.606 176.134 175.510 0.030 0.000 1.122 221 N CA 0.483 53.566 53.050 0.056 0.000 0.845 221 N CB 1.181 39.711 38.487 0.071 0.000 1.004 221 N HN 0.106 nan 8.380 nan 0.000 0.499 222 G N 1.153 109.956 108.800 0.004 0.000 2.338 222 G HA2 -0.212 3.748 3.960 0.000 0.000 0.296 222 G HA3 -0.212 3.748 3.960 0.000 0.000 0.296 222 G C 0.053 174.892 174.900 -0.102 0.000 1.040 222 G CA 0.584 45.653 45.100 -0.051 0.000 1.004 222 G HN 0.557 nan 8.290 nan 0.000 0.509 223 A N -0.697 122.092 122.820 -0.052 0.000 2.346 223 A HA 0.873 5.193 4.320 0.000 0.000 0.313 223 A C -0.393 177.176 177.584 -0.026 0.000 1.140 223 A CA -0.920 51.081 52.037 -0.059 0.000 0.826 223 A CB 1.051 20.083 19.000 0.053 0.000 1.332 223 A HN 0.528 nan 8.150 nan 0.000 0.457 224 Y N -0.220 120.123 120.300 0.071 0.000 2.309 224 Y HA 0.475 5.025 4.550 0.000 0.000 0.327 224 Y C 0.368 176.420 175.900 0.253 0.000 1.172 224 Y CA 0.107 58.286 58.100 0.131 0.000 1.280 224 Y CB 1.142 39.633 38.460 0.051 0.000 1.234 224 Y HN 0.651 nan 8.280 nan 0.000 0.512 231 H N 0.672 119.765 119.070 0.039 0.000 2.524 231 H HA 0.172 4.728 4.556 0.000 0.000 0.282 231 H C 1.449 176.742 175.328 -0.058 0.000 1.016 231 H CA 1.920 57.999 56.048 0.052 0.000 1.270 231 H CB 0.110 30.001 29.762 0.214 0.000 1.394 231 H HN 0.619 nan 8.280 nan 0.000 0.568 232 I N -2.014 118.630 120.570 0.124 0.000 3.947 232 I HA 0.234 4.404 4.170 0.000 0.000 0.327 232 I C 1.497 177.678 176.117 0.108 0.000 1.519 232 I CA 0.033 61.373 61.300 0.068 0.000 1.122 232 I CB 0.545 38.635 38.000 0.150 0.000 1.146 232 I HN 0.015 nan 8.210 nan 0.000 0.442 233 S N 1.490 117.261 115.700 0.117 0.000 2.374 233 S HA -0.142 4.329 4.470 0.000 0.000 0.227 233 S C 1.960 176.734 174.600 0.291 0.000 1.037 233 S CA 1.598 59.934 58.200 0.226 0.000 1.024 233 S CB -1.291 62.024 63.200 0.192 0.000 0.861 233 S HN 0.590 nan 8.310 nan 0.000 0.456 234 G N 2.092 111.016 108.800 0.207 0.000 2.394 234 G HA2 0.029 3.989 3.960 0.000 0.000 0.214 234 G HA3 0.029 3.989 3.960 0.000 0.000 0.214 234 G C 1.488 176.485 174.900 0.162 0.000 1.176 234 G CA 0.790 46.061 45.100 0.285 0.000 0.786 234 G HN 0.501 nan 8.290 nan 0.000 0.533 235 L N 0.446 121.696 121.223 0.044 0.000 2.079 235 L HA -0.114 4.226 4.340 0.000 0.000 0.210 235 L C 2.918 179.826 176.870 0.064 0.000 1.081 235 L CA 0.541 55.381 54.840 0.000 0.000 0.752 235 L CB -0.688 41.367 42.059 -0.006 0.000 0.896 235 L HN 0.092 nan 8.230 nan 0.000 0.433 236 V N 0.161 120.158 119.914 0.138 0.000 2.323 236 V HA -0.204 3.916 4.120 0.000 0.000 0.244 236 V C 2.817 178.982 176.094 0.118 0.000 1.041 236 V CA 1.692 64.100 62.300 0.180 0.000 1.025 236 V CB -0.828 31.173 31.823 0.297 0.000 0.656 236 V HN 0.452 nan 8.190 nan 0.000 0.451 237 A N 0.179 123.029 122.820 0.050 0.000 1.940 237 A HA -0.124 4.196 4.320 0.000 0.000 0.219 237 A C 2.302 179.868 177.584 -0.031 0.000 1.176 237 A CA 2.055 53.916 52.037 -0.292 0.000 0.631 237 A CB -0.692 18.044 19.000 -0.440 0.000 0.814 237 A HN 0.593 nan 8.150 nan 0.000 0.446 238 A N -2.104 120.780 122.820 0.106 0.000 2.168 238 A HA 0.364 4.684 4.320 0.000 0.000 0.215 238 A C 2.036 179.633 177.584 0.021 0.000 1.152 238 A CA 1.368 53.462 52.037 0.095 0.000 0.716 238 A CB -0.907 18.079 19.000 -0.023 0.000 0.794 238 A HN 1.908 nan 8.150 nan 0.000 0.465 239 G N -1.433 107.372 108.800 0.008 0.000 2.179 239 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 239 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 239 G C 1.280 176.176 174.900 -0.008 0.000 0.977 239 G CA 0.909 46.002 45.100 -0.012 0.000 0.641 239 G HN 1.572 nan 8.290 nan 0.000 0.533 240 V N -1.016 118.889 119.914 -0.014 0.000 2.913 240 V HA 0.398 4.518 4.120 0.000 0.000 0.260 240 V C 1.310 177.406 176.094 0.004 0.000 1.098 240 V CA 1.714 64.001 62.300 -0.021 0.000 1.121 240 V CB -0.541 31.248 31.823 -0.057 0.000 0.714 240 V HN 1.780 nan 8.190 nan 0.000 0.487 241 V N -4.938 114.995 119.914 0.033 0.000 3.102 241 V HA 0.748 4.868 4.120 0.000 0.000 0.312 241 V C -3.009 173.140 176.094 0.092 0.000 1.135 241 V CA -2.712 59.626 62.300 0.063 0.000 1.022 241 V CB 1.052 32.925 31.823 0.084 0.000 1.056 241 V HN 0.130 nan 8.190 nan 0.000 0.436 242 P HA 0.192 nan 4.420 nan 0.000 0.264 242 P C -0.253 177.171 177.300 0.207 0.000 1.193 242 P CA 0.568 63.762 63.100 0.156 0.000 0.763 242 P CB 0.517 32.319 31.700 0.170 0.000 0.810 243 S N 4.530 120.332 115.700 0.170 0.000 2.523 243 S HA 0.264 4.734 4.470 0.000 0.000 0.275 243 S C -1.194 173.421 174.600 0.025 0.000 1.281 243 S CA -1.483 56.805 58.200 0.148 0.000 1.050 243 S CB 0.210 63.514 63.200 0.172 0.000 0.937 243 S HN 0.312 nan 8.310 nan 0.000 0.492 244 P HA 0.018 nan 4.420 nan 0.000 0.229 244 P C 0.905 177.891 177.300 -0.524 0.000 1.160 244 P CA 0.620 63.173 63.100 -0.910 0.000 0.777 244 P CB -0.090 30.891 31.700 -1.199 0.000 0.814 245 F N 1.241 121.007 119.950 -0.307 0.000 2.583 245 F HA -0.076 4.451 4.527 0.000 0.000 0.297 245 F C 2.192 177.990 175.800 -0.003 0.000 1.131 245 F CA 1.118 58.952 58.000 -0.276 0.000 1.467 245 F CB -0.687 37.971 39.000 -0.571 0.000 1.097 245 F HN 0.019 nan 8.300 nan 0.000 0.586 246 E N -1.469 118.812 120.200 0.135 0.000 2.230 246 E HA -0.104 4.246 4.350 0.000 0.000 0.192 246 E C 1.064 177.580 176.600 -0.141 0.000 0.987 246 E CA 0.931 57.363 56.400 0.054 0.000 0.841 246 E CB -0.014 29.725 29.700 0.065 0.000 0.783 246 E HN 0.552 nan 8.360 nan 0.000 0.481 247 H N -2.046 117.034 119.070 0.017 0.000 3.255 247 H HA 0.218 4.774 4.556 0.000 0.000 0.256 247 H C 0.182 175.450 175.328 -0.100 0.000 1.049 247 H CA -0.370 55.675 56.048 -0.006 0.000 1.202 247 H CB 0.472 30.270 29.762 0.059 0.000 1.497 247 H HN -0.010 nan 8.280 nan 0.000 0.503 248 C N 0.837 120.135 119.300 -0.002 0.000 2.459 248 C HA 0.146 4.606 4.460 0.000 0.000 0.374 248 C C 1.513 176.501 174.990 -0.003 0.000 1.241 248 C CA -0.184 58.799 59.018 -0.059 0.000 2.352 248 C CB 0.820 28.488 27.740 -0.119 0.000 2.490 248 C HN 0.652 nan 8.230 nan 0.000 0.583 249 H N -0.354 118.793 119.070 0.130 0.000 2.465 249 H HA 0.244 4.800 4.556 0.000 0.000 0.289 249 H C 0.143 175.489 175.328 0.030 0.000 1.022 249 H CA 0.703 56.774 56.048 0.039 0.000 1.340 249 H CB 0.241 30.113 29.762 0.182 0.000 1.437 249 H HN 0.345 nan 8.280 nan 0.000 0.539 250 V N 0.886 120.926 119.914 0.210 0.000 2.888 250 V HA 0.338 4.458 4.120 0.000 0.000 0.309 250 V C -1.035 175.106 176.094 0.080 0.000 1.114 250 V CA -0.910 61.502 62.300 0.188 0.000 0.940 250 V CB 3.024 34.895 31.823 0.080 0.000 1.021 250 V HN -0.141 nan 8.190 nan 0.000 0.426 251 V N 2.974 122.930 119.914 0.071 0.000 2.569 251 V HA 0.618 4.738 4.120 0.000 0.000 0.301 251 V C 0.060 176.181 176.094 0.045 0.000 1.044 251 V CA -0.357 61.858 62.300 -0.141 0.000 0.874 251 V CB 2.288 33.676 31.823 -0.726 0.000 1.002 251 V HN 1.068 nan 8.190 nan 0.000 0.424 252 T N 0.804 115.362 114.554 0.008 0.000 2.952 252 T HA 0.877 5.227 4.350 0.000 0.000 0.286 252 T C -0.299 174.421 174.700 0.033 0.000 1.024 252 T CA -0.683 61.439 62.100 0.037 0.000 1.029 252 T CB 2.207 71.073 68.868 -0.003 0.000 1.094 252 T HN 0.788 nan 8.240 nan 0.000 0.515 253 T N 0.361 114.939 114.554 0.039 0.000 2.831 253 T HA 0.544 4.894 4.350 0.000 0.000 0.333 253 T C -0.826 173.882 174.700 0.014 0.000 1.684 253 T CA -0.353 61.766 62.100 0.031 0.000 1.049 253 T CB 1.204 70.115 68.868 0.073 0.000 1.518 253 T HN 1.217 nan 8.240 nan 0.000 0.491 254 T N 0.099 114.628 114.554 -0.041 0.000 2.918 254 T HA 0.513 4.863 4.350 0.000 0.000 0.283 254 T C 1.362 176.046 174.700 -0.027 0.000 1.001 254 T CA 0.137 62.187 62.100 -0.084 0.000 1.041 254 T CB 1.163 69.778 68.868 -0.422 0.000 1.028 254 T HN 0.811 nan 8.240 nan 0.000 0.511 255 T N -2.521 112.095 114.554 0.104 0.000 3.069 255 T HA 0.129 4.479 4.350 0.000 0.000 0.252 255 T C 0.937 175.737 174.700 0.166 0.000 1.053 255 T CA -0.213 61.967 62.100 0.133 0.000 0.964 255 T CB -0.446 68.501 68.868 0.131 0.000 1.005 255 T HN 0.855 nan 8.240 nan 0.000 0.532 256 H N 1.065 120.150 119.070 0.025 0.000 3.188 256 H HA 0.620 5.176 4.556 0.000 0.000 0.204 256 H C 0.648 175.976 175.328 0.001 0.000 1.565 256 H CA -0.627 55.428 56.048 0.013 0.000 1.695 256 H CB -0.181 29.580 29.762 -0.002 0.000 1.392 256 H HN 0.100 nan 8.280 nan 0.000 0.965 257 K N -1.606 118.804 120.400 0.016 0.000 1.792 257 K HA -0.239 4.081 4.320 0.000 0.000 0.412 257 K C 1.351 177.937 176.600 -0.023 0.000 1.788 257 K CA 1.475 57.702 56.287 -0.101 0.000 0.707 257 K CB -1.590 30.733 32.500 -0.295 0.000 1.113 257 K HN 0.901 nan 8.250 nan 0.000 0.728 258 T N -0.378 114.132 114.554 -0.073 0.000 3.070 258 T HA -0.135 4.215 4.350 0.000 0.000 0.270 258 T C 1.333 176.149 174.700 0.194 0.000 1.175 258 T CA 1.730 63.840 62.100 0.016 0.000 1.073 258 T CB -0.040 68.744 68.868 -0.139 0.000 0.840 258 T HN 0.335 nan 8.240 nan 0.000 0.576 259 L N 0.372 121.699 121.223 0.174 0.000 2.554 259 L HA 0.507 4.847 4.340 0.000 0.000 0.225 259 L C 1.411 178.404 176.870 0.206 0.000 1.104 259 L CA 0.310 55.295 54.840 0.243 0.000 0.866 259 L CB -0.829 41.328 42.059 0.164 0.000 1.047 259 L HN 0.317 nan 8.230 nan 0.000 0.468 260 R N -0.426 120.180 120.500 0.177 0.000 3.516 260 R HA -0.182 4.158 4.340 0.000 0.000 0.271 260 R C 0.533 176.886 176.300 0.088 0.000 1.098 260 R CA 0.527 56.706 56.100 0.131 0.000 0.732 260 R CB -1.576 28.809 30.300 0.141 0.000 1.152 260 R HN 0.571 nan 8.270 nan 0.000 0.455 261 G N -0.842 108.015 108.800 0.095 0.000 2.971 261 G HA2 0.530 4.490 3.960 0.000 0.000 0.235 261 G HA3 0.530 4.490 3.960 0.000 0.000 0.235 261 G C 0.184 175.129 174.900 0.074 0.000 1.351 261 G CA -0.199 44.941 45.100 0.067 0.000 1.039 261 G HN 0.443 nan 8.290 nan 0.000 0.563 262 C N -1.659 117.668 119.300 0.045 0.000 2.403 262 C HA 0.740 5.200 4.460 0.000 0.000 0.361 262 C C 0.693 175.678 174.990 -0.009 0.000 1.274 262 C CA -1.300 57.721 59.018 0.005 0.000 2.433 262 C CB 0.244 27.977 27.740 -0.011 0.000 2.323 262 C HN 0.657 nan 8.230 nan 0.000 0.614 263 R N 1.344 121.757 120.500 -0.145 0.000 2.458 263 R HA 0.494 4.834 4.340 0.000 0.000 0.303 263 R C 0.297 176.577 176.300 -0.033 0.000 1.013 263 R CA 1.144 57.077 56.100 -0.278 0.000 1.026 263 R CB -0.055 30.000 30.300 -0.408 0.000 0.948 263 R HN 1.077 nan 8.270 nan 0.000 0.417 264 A N 1.624 124.516 122.820 0.119 0.000 2.410 264 A HA 0.727 5.047 4.320 0.000 0.000 0.300 264 A C -1.104 176.558 177.584 0.130 0.000 1.077 264 A CA -0.280 51.817 52.037 0.100 0.000 0.610 264 A CB 0.913 19.939 19.000 0.043 0.000 1.371 264 A HN 0.707 nan 8.150 nan 0.000 0.510 268 F N 6.419 126.404 119.950 0.059 0.000 2.394 268 F HA 0.602 5.129 4.527 0.000 0.000 0.340 268 F C -0.037 175.917 175.800 0.257 0.000 1.105 268 F CA -0.207 57.838 58.000 0.075 0.000 1.124 268 F CB 1.075 40.183 39.000 0.181 0.000 1.145 268 F HN 0.304 nan 8.300 nan 0.000 0.505 269 Y N 0.269 120.894 120.300 0.541 0.000 2.534 269 Y HA 0.654 5.204 4.550 0.000 0.000 0.345 269 Y C -0.611 175.236 175.900 -0.087 0.000 1.031 269 Y CA -1.962 56.268 58.100 0.216 0.000 1.022 269 Y CB 0.867 39.338 38.460 0.018 0.000 1.292 269 Y HN 0.391 nan 8.280 nan 0.000 0.459 270 R N 2.431 122.667 120.500 -0.440 0.000 2.615 270 R HA 0.524 4.864 4.340 0.000 0.000 0.270 270 R C -0.868 175.129 176.300 -0.505 0.000 1.081 270 R CA -0.668 54.842 56.100 -0.983 0.000 1.154 270 R CB 1.012 30.502 30.300 -1.350 0.000 1.063 270 R HN 0.986 nan 8.270 nan 0.000 0.519 271 K N -1.243 118.935 120.400 -0.370 0.000 2.562 271 K HA 0.430 4.750 4.320 0.000 0.000 0.267 271 K C -0.781 175.912 176.600 0.154 0.000 0.938 271 K CA -0.699 55.606 56.287 0.030 0.000 0.840 271 K CB 1.861 34.428 32.500 0.111 0.000 1.390 271 K HN 0.689 nan 8.250 nan 0.000 0.428 272 G N 0.753 109.725 108.800 0.286 0.000 3.038 272 G HA2 0.055 4.015 3.960 0.000 0.000 0.241 272 G HA3 0.055 4.015 3.960 0.000 0.000 0.241 272 G C -0.122 174.808 174.900 0.049 0.000 0.968 272 G CA -0.544 44.703 45.100 0.243 0.000 0.949 272 G HN 1.455 nan 8.290 nan 0.000 0.394 273 V N 0.759 120.460 119.914 -0.355 0.000 3.765 273 V HA -0.226 3.894 4.120 0.000 0.000 0.447 273 V C 1.718 177.555 176.094 -0.428 0.000 0.680 273 V CA 1.893 63.802 62.300 -0.652 0.000 1.894 273 V CB -1.367 30.230 31.823 -0.375 0.000 2.321 273 V HN 1.451 nan 8.190 nan 0.000 0.492 274 R N 2.168 122.256 120.500 -0.687 0.000 2.173 274 R HA 0.270 4.610 4.340 0.000 0.000 0.208 274 R C 0.633 176.673 176.300 -0.433 0.000 1.035 274 R CA 1.229 56.763 56.100 -0.944 0.000 1.004 274 R CB 0.404 29.992 30.300 -1.187 0.000 0.917 274 R HN 1.490 nan 8.270 nan 0.000 0.462 275 S N -1.154 114.344 115.700 -0.337 0.000 2.709 275 S HA 0.207 4.677 4.470 0.000 0.000 0.305 275 S C -0.805 173.692 174.600 -0.171 0.000 0.974 275 S CA -0.778 57.303 58.200 -0.198 0.000 0.837 275 S CB 0.700 63.810 63.200 -0.151 0.000 1.032 275 S HN 0.138 nan 8.310 nan 0.000 0.461 276 V N -0.467 119.376 119.914 -0.120 0.000 2.481 276 V HA 0.741 4.861 4.120 0.000 0.000 0.286 276 V C 0.114 176.174 176.094 -0.057 0.000 1.042 276 V CA -0.516 61.732 62.300 -0.086 0.000 0.928 276 V CB 1.064 32.846 31.823 -0.068 0.000 0.986 276 V HN 0.987 nan 8.190 nan 0.000 0.462 277 D N 4.836 125.211 120.400 -0.042 0.000 2.423 277 D HA 0.240 4.880 4.640 0.000 0.000 0.238 277 D C -1.350 174.935 176.300 -0.024 0.000 1.142 277 D CA -0.664 53.317 54.000 -0.031 0.000 0.884 277 D CB 1.295 42.082 40.800 -0.021 0.000 1.199 277 D HN 0.477 nan 8.370 nan 0.000 0.438 278 P HA -0.240 nan 4.420 nan 0.000 0.219 278 P C 0.591 177.883 177.300 -0.013 0.000 1.159 278 P CA 2.182 65.272 63.100 -0.016 0.000 0.944 278 P CB 0.152 31.844 31.700 -0.013 0.000 0.792 279 K N -2.990 117.403 120.400 -0.011 0.000 2.477 279 K HA 0.104 4.424 4.320 0.000 0.000 0.208 279 K C -0.370 176.226 176.600 -0.006 0.000 1.117 279 K CA 0.148 56.430 56.287 -0.008 0.000 1.039 279 K CB 0.737 33.233 32.500 -0.006 0.000 0.937 279 K HN -0.012 nan 8.250 nan 0.000 0.570 280 T N 0.382 114.931 114.554 -0.008 0.000 2.749 280 T HA 0.151 4.501 4.350 0.000 0.000 0.295 280 T C 1.151 175.850 174.700 -0.003 0.000 0.936 280 T CA -0.164 61.934 62.100 -0.005 0.000 1.060 280 T CB 1.518 70.383 68.868 -0.006 0.000 0.904 280 T HN 0.314 nan 8.240 nan 0.000 0.500 281 G N 3.131 111.933 108.800 0.002 0.000 2.499 281 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 281 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 281 G C 0.582 175.492 174.900 0.016 0.000 1.109 281 G CA 0.336 45.441 45.100 0.008 0.000 0.749 281 G HN 0.636 nan 8.290 nan 0.000 0.568 282 K N 1.510 121.920 120.400 0.016 0.000 2.477 282 K HA 0.069 4.389 4.320 0.000 0.000 0.275 282 K C -0.400 176.214 176.600 0.024 0.000 1.054 282 K CA 0.662 56.966 56.287 0.028 0.000 1.135 282 K CB 0.301 32.809 32.500 0.014 0.000 0.854 282 K HN 0.415 nan 8.250 nan 0.000 0.484 283 E N 1.887 122.130 120.200 0.071 0.000 2.158 283 E HA 0.132 4.482 4.350 0.000 0.000 0.271 283 E C -0.778 175.849 176.600 0.046 0.000 0.911 283 E CA -0.548 55.854 56.400 0.003 0.000 0.767 283 E CB 1.697 31.379 29.700 -0.031 0.000 1.120 283 E HN 0.344 nan 8.360 nan 0.000 0.405 284 T N 2.545 117.043 114.554 -0.093 0.000 2.869 284 T HA 0.226 4.576 4.350 0.000 0.000 0.295 284 T C -0.751 173.826 174.700 -0.206 0.000 0.987 284 T CA 0.033 62.093 62.100 -0.068 0.000 1.109 284 T CB 0.162 68.947 68.868 -0.138 0.000 0.932 284 T HN 0.232 nan 8.240 nan 0.000 0.518 285 Y N 0.316 120.527 120.300 -0.148 0.000 2.587 285 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 285 Y C -0.376 175.431 175.900 -0.155 0.000 1.065 285 Y CA -1.351 56.663 58.100 -0.142 0.000 1.126 285 Y CB 1.031 39.466 38.460 -0.042 0.000 1.279 285 Y HN 0.509 nan 8.280 nan 0.000 0.489 286 Y N 1.240 121.628 120.300 0.148 0.000 2.365 286 Y HA 0.176 4.726 4.550 0.000 0.000 0.340 286 Y C 0.905 176.849 175.900 0.074 0.000 1.016 286 Y CA -0.762 57.387 58.100 0.083 0.000 1.196 286 Y CB 0.782 39.267 38.460 0.041 0.000 1.167 286 Y HN 0.586 nan 8.280 nan 0.000 0.509 287 E N 1.792 122.122 120.200 0.217 0.000 2.538 287 E HA 0.127 4.477 4.350 0.000 0.000 0.207 287 E C 0.816 177.408 176.600 -0.013 0.000 1.002 287 E CA 0.181 56.630 56.400 0.083 0.000 0.952 287 E CB 0.017 29.752 29.700 0.058 0.000 1.031 287 E HN 0.662 nan 8.360 nan 0.000 0.476 288 L N 1.486 122.699 121.223 -0.017 0.000 2.013 288 L HA -0.253 4.087 4.340 0.000 0.000 0.212 288 L C 2.774 179.361 176.870 -0.472 0.000 1.073 288 L CA 2.207 56.923 54.840 -0.207 0.000 0.753 288 L CB -0.663 41.289 42.059 -0.179 0.000 0.890 288 L HN 0.273 nan 8.230 nan 0.000 0.432 289 E N -0.067 119.800 120.200 -0.555 0.000 2.065 289 E HA -0.322 4.028 4.350 0.000 0.000 0.201 289 E C 2.333 178.646 176.600 -0.477 0.000 1.016 289 E CA 1.930 57.835 56.400 -0.825 0.000 0.818 289 E CB -0.112 29.445 29.700 -0.238 0.000 0.749 289 E HN 0.360 nan 8.360 nan 0.000 0.453 290 S N -0.242 115.304 115.700 -0.256 0.000 2.353 290 S HA -0.163 4.307 4.470 0.000 0.000 0.222 290 S C 2.061 176.556 174.600 -0.174 0.000 1.035 290 S CA 1.495 59.588 58.200 -0.177 0.000 1.025 290 S CB -0.371 62.769 63.200 -0.101 0.000 0.902 290 S HN 0.352 nan 8.310 nan 0.000 0.440 291 L N 0.893 122.017 121.223 -0.165 0.000 1.994 291 L HA -0.074 4.266 4.340 0.000 0.000 0.208 291 L C 2.515 179.292 176.870 -0.154 0.000 1.071 291 L CA 1.443 56.204 54.840 -0.131 0.000 0.745 291 L CB -0.619 41.374 42.059 -0.109 0.000 0.892 291 L HN 0.366 nan 8.230 nan 0.000 0.431 292 I N -0.191 120.238 120.570 -0.235 0.000 2.142 292 I HA -0.288 3.882 4.170 0.000 0.000 0.240 292 I C 2.304 178.338 176.117 -0.138 0.000 1.078 292 I CA 1.202 62.380 61.300 -0.203 0.000 1.343 292 I CB -0.595 37.237 38.000 -0.281 0.000 1.046 292 I HN 0.338 nan 8.210 nan 0.000 0.405 293 N N 0.867 119.441 118.700 -0.211 0.000 2.137 293 N HA -0.157 4.583 4.740 0.000 0.000 0.190 293 N C 1.992 177.496 175.510 -0.009 0.000 1.017 293 N CA 1.698 54.660 53.050 -0.146 0.000 0.859 293 N CB -0.302 37.922 38.487 -0.438 0.000 1.002 293 N HN 0.278 nan 8.380 nan 0.000 0.428 294 S N 0.578 116.245 115.700 -0.055 0.000 2.406 294 S HA 0.033 4.503 4.470 0.000 0.000 0.228 294 S C 2.094 176.698 174.600 0.007 0.000 1.020 294 S CA 0.810 59.009 58.200 -0.001 0.000 0.965 294 S CB -0.152 63.025 63.200 -0.039 0.000 0.798 294 S HN 0.489 nan 8.310 nan 0.000 0.488 295 A N 1.427 124.241 122.820 -0.010 0.000 1.902 295 A HA -0.053 4.267 4.320 0.000 0.000 0.217 295 A C 2.320 179.922 177.584 0.030 0.000 1.181 295 A CA 1.553 53.588 52.037 -0.003 0.000 0.623 295 A CB -0.905 18.081 19.000 -0.022 0.000 0.818 295 A HN 0.346 nan 8.150 nan 0.000 0.443 296 V N -2.483 117.473 119.914 0.069 0.000 2.295 296 V HA -0.007 4.113 4.120 0.000 0.000 0.246 296 V C 0.958 177.148 176.094 0.160 0.000 1.049 296 V CA 1.765 64.120 62.300 0.090 0.000 1.024 296 V CB -0.664 31.234 31.823 0.125 0.000 0.648 296 V HN 0.520 nan 8.190 nan 0.000 0.447 297 F N 0.750 120.744 119.950 0.073 0.000 2.615 297 F HA 0.520 5.047 4.527 0.000 0.000 0.312 297 F C -2.427 173.431 175.800 0.096 0.000 1.119 297 F CA -1.946 56.079 58.000 0.041 0.000 0.979 297 F CB 2.191 41.172 39.000 -0.031 0.000 1.266 297 F HN -0.153 nan 8.300 nan 0.000 0.444 298 P HA 0.127 nan 4.420 nan 0.000 0.253 298 P C 0.903 177.890 177.300 -0.521 0.000 1.281 298 P CA 0.698 63.015 63.100 -1.306 0.000 0.792 298 P CB 0.158 31.302 31.700 -0.926 0.000 1.193 299 G N 1.464 110.115 108.800 -0.248 0.000 2.666 299 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 299 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 299 G C 1.265 176.128 174.900 -0.062 0.000 1.294 299 G CA 0.785 45.819 45.100 -0.110 0.000 0.811 299 G HN 0.276 nan 8.290 nan 0.000 0.594 300 L N -0.762 120.458 121.223 -0.006 0.000 2.577 300 L HA 0.322 4.662 4.340 0.000 0.000 0.225 300 L C 1.449 178.353 176.870 0.056 0.000 1.053 300 L CA 0.091 54.950 54.840 0.032 0.000 0.866 300 L CB 0.203 42.309 42.059 0.079 0.000 1.132 300 L HN 0.175 nan 8.230 nan 0.000 0.486 301 Q N -0.731 119.111 119.800 0.071 0.000 2.204 301 Q HA 0.441 4.781 4.340 0.000 0.000 0.254 301 Q C 0.285 176.462 176.000 0.295 0.000 0.981 301 Q CA -0.075 55.798 55.803 0.118 0.000 0.897 301 Q CB 1.945 30.581 28.738 -0.170 0.000 1.273 301 Q HN 0.154 nan 8.270 nan 0.000 0.464 302 G N -0.160 108.842 108.800 0.337 0.000 3.372 302 G HA2 0.391 4.351 3.960 0.000 0.000 0.178 302 G HA3 0.391 4.351 3.960 0.000 0.000 0.178 302 G C -0.234 174.829 174.900 0.271 0.000 1.817 302 G CA -0.085 45.243 45.100 0.379 0.000 0.996 302 G HN 0.589 nan 8.290 nan 0.000 0.559 303 G N 1.277 110.238 108.800 0.268 0.000 2.338 303 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 303 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 303 G C -2.197 172.725 174.900 0.037 0.000 1.140 303 G CA -0.731 44.405 45.100 0.061 0.000 0.860 303 G HN 0.398 nan 8.290 nan 0.000 0.470 304 P HA -0.034 nan 4.420 nan 0.000 0.267 304 P C -0.569 176.813 177.300 0.138 0.000 1.201 304 P CA 0.236 63.306 63.100 -0.050 0.000 0.775 304 P CB 0.675 32.276 31.700 -0.165 0.000 0.854 305 H N 1.907 121.000 119.070 0.039 0.000 2.726 305 H HA 0.158 4.714 4.556 0.000 0.000 0.244 305 H C 1.350 176.608 175.328 -0.117 0.000 1.669 305 H CA -0.581 55.453 56.048 -0.023 0.000 1.293 305 H CB -0.218 29.483 29.762 -0.102 0.000 1.640 305 H HN 0.401 nan 8.280 nan 0.000 0.553 306 N N 1.428 120.183 118.700 0.092 0.000 2.184 306 N HA -0.226 4.514 4.740 0.000 0.000 0.190 306 N C 1.836 177.374 175.510 0.047 0.000 1.011 306 N CA 1.310 54.387 53.050 0.045 0.000 0.867 306 N CB -0.140 38.374 38.487 0.045 0.000 0.993 306 N HN 0.758 nan 8.380 nan 0.000 0.433 307 H N -0.216 118.847 119.070 -0.012 0.000 2.423 307 H HA 0.166 4.722 4.556 0.000 0.000 0.297 307 H C 1.866 177.193 175.328 -0.001 0.000 1.075 307 H CA 1.233 57.268 56.048 -0.022 0.000 1.342 307 H CB -0.539 29.190 29.762 -0.055 0.000 1.395 307 H HN 0.153 nan 8.280 nan 0.000 0.530 308 A N 1.974 124.473 122.820 -0.535 0.000 1.897 308 A HA 0.032 4.352 4.320 0.000 0.000 0.215 308 A C 2.739 180.252 177.584 -0.118 0.000 1.181 308 A CA 1.001 52.860 52.037 -0.296 0.000 0.620 308 A CB -0.722 18.103 19.000 -0.291 0.000 0.821 308 A HN 0.340 nan 8.150 nan 0.000 0.443 309 I N -0.079 120.434 120.570 -0.095 0.000 2.264 309 I HA -0.311 3.859 4.170 0.000 0.000 0.248 309 I C 2.969 179.070 176.117 -0.026 0.000 1.111 309 I CA 1.048 62.319 61.300 -0.048 0.000 1.382 309 I CB -0.409 37.567 38.000 -0.040 0.000 1.060 309 I HN 0.377 nan 8.210 nan 0.000 0.418 310 A N 1.129 123.939 122.820 -0.015 0.000 1.883 310 A HA -0.156 4.164 4.320 0.000 0.000 0.217 310 A C 2.472 180.053 177.584 -0.005 0.000 1.186 310 A CA 2.014 54.051 52.037 0.000 0.000 0.624 310 A CB -1.491 17.520 19.000 0.017 0.000 0.822 310 A HN 0.454 nan 8.150 nan 0.000 0.444 311 G N -0.535 108.260 108.800 -0.008 0.000 2.446 311 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 311 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 311 G C 1.539 176.435 174.900 -0.007 0.000 1.168 311 G CA 1.361 46.458 45.100 -0.006 0.000 0.771 311 G HN 0.334 nan 8.290 nan 0.000 0.551 312 V N 1.673 121.582 119.914 -0.009 0.000 2.255 312 V HA -0.180 3.940 4.120 0.000 0.000 0.247 312 V C 3.374 179.463 176.094 -0.008 0.000 1.051 312 V CA 2.160 64.460 62.300 -0.000 0.000 1.018 312 V CB -1.050 30.774 31.823 0.002 0.000 0.641 312 V HN 0.502 nan 8.190 nan 0.000 0.445 313 A N -0.270 122.543 122.820 -0.011 0.000 1.917 313 A HA -0.219 4.101 4.320 0.000 0.000 0.219 313 A C 2.399 179.967 177.584 -0.027 0.000 1.182 313 A CA 2.434 54.462 52.037 -0.014 0.000 0.633 313 A CB -0.822 18.173 19.000 -0.008 0.000 0.819 313 A HN 0.358 nan 8.150 nan 0.000 0.448 314 V N -0.385 119.515 119.914 -0.024 0.000 2.295 314 V HA -0.251 3.869 4.120 0.000 0.000 0.246 314 V C 3.055 179.116 176.094 -0.055 0.000 1.049 314 V CA 2.070 64.351 62.300 -0.032 0.000 1.024 314 V CB -1.253 30.559 31.823 -0.019 0.000 0.648 314 V HN 0.641 nan 8.190 nan 0.000 0.447 315 A N -0.664 122.124 122.820 -0.053 0.000 1.930 315 A HA -0.121 4.199 4.320 0.000 0.000 0.217 315 A C 2.241 179.731 177.584 -0.156 0.000 1.175 315 A CA 1.536 53.520 52.037 -0.089 0.000 0.627 315 A CB -0.497 18.477 19.000 -0.044 0.000 0.815 315 A HN 0.488 nan 8.150 nan 0.000 0.443 316 L N -0.623 120.538 121.223 -0.103 0.000 2.017 316 L HA -0.232 4.108 4.340 0.000 0.000 0.208 316 L C 2.686 179.453 176.870 -0.172 0.000 1.073 316 L CA 2.076 56.844 54.840 -0.121 0.000 0.745 316 L CB -0.404 41.629 42.059 -0.043 0.000 0.894 316 L HN 0.508 nan 8.230 nan 0.000 0.432 317 K N 0.009 120.334 120.400 -0.124 0.000 2.009 317 K HA -0.257 4.063 4.320 0.000 0.000 0.210 317 K C 2.073 178.579 176.600 -0.156 0.000 1.049 317 K CA 1.740 57.959 56.287 -0.115 0.000 0.929 317 K CB -0.076 32.380 32.500 -0.073 0.000 0.714 317 K HN 0.351 nan 8.250 nan 0.000 0.440 318 Q N 0.209 119.901 119.800 -0.179 0.000 2.181 318 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 318 Q C 0.913 176.652 176.000 -0.434 0.000 0.980 318 Q CA 0.875 56.555 55.803 -0.205 0.000 0.862 318 Q CB -0.186 28.455 28.738 -0.162 0.000 0.905 318 Q HN 0.373 nan 8.270 nan 0.000 0.429 322 T N 0.398 115.017 114.554 0.109 0.000 2.978 322 T HA 0.073 4.423 4.350 0.000 0.000 0.262 322 T C 1.561 176.334 174.700 0.121 0.000 1.063 322 T CA 1.527 63.688 62.100 0.101 0.000 1.140 322 T CB -0.332 68.576 68.868 0.066 0.000 0.886 322 T HN 0.738 nan 8.240 nan 0.000 0.470 323 E N 0.774 121.054 120.200 0.132 0.000 2.204 323 E HA -0.036 4.314 4.350 0.000 0.000 0.195 323 E C 1.482 178.210 176.600 0.214 0.000 0.990 323 E CA 0.680 57.165 56.400 0.141 0.000 0.821 323 E CB -0.281 29.491 29.700 0.120 0.000 0.750 323 E HN 0.448 nan 8.360 nan 0.000 0.477 324 F N 1.324 121.325 119.950 0.086 0.000 2.118 324 F HA -0.004 4.523 4.527 0.000 0.000 0.293 324 F C 2.087 177.975 175.800 0.148 0.000 1.102 324 F CA 1.302 59.383 58.000 0.135 0.000 1.247 324 F CB -0.076 38.971 39.000 0.077 0.000 1.017 324 F HN -0.197 nan 8.300 nan 0.000 0.475 325 K N 0.567 121.052 120.400 0.142 0.000 2.113 325 K HA -0.246 4.074 4.320 0.000 0.000 0.208 325 K C 2.272 178.842 176.600 -0.050 0.000 1.047 325 K CA 1.949 58.245 56.287 0.014 0.000 0.928 325 K CB -0.537 32.002 32.500 0.064 0.000 0.716 325 K HN 0.532 nan 8.250 nan 0.000 0.446 326 I N 0.036 120.610 120.570 0.007 0.000 2.406 326 I HA -0.226 3.944 4.170 0.000 0.000 0.249 326 I C 2.159 178.266 176.117 -0.016 0.000 1.122 326 I CA 0.886 62.188 61.300 0.004 0.000 1.431 326 I CB -0.205 37.823 38.000 0.047 0.000 1.087 326 I HN 0.219 nan 8.210 nan 0.000 0.424 327 Y N 1.868 122.103 120.300 -0.109 0.000 2.097 327 Y HA -0.348 4.202 4.550 0.000 0.000 0.282 327 Y C 2.513 178.304 175.900 -0.181 0.000 1.152 327 Y CA 2.234 60.261 58.100 -0.123 0.000 1.136 327 Y CB -0.840 37.530 38.460 -0.151 0.000 0.975 327 Y HN 0.218 nan 8.280 nan 0.000 0.498 328 Q N 0.488 119.887 119.800 -0.670 0.000 2.181 328 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 328 Q C 2.300 178.051 176.000 -0.415 0.000 0.980 328 Q CA 1.964 57.342 55.803 -0.708 0.000 0.862 328 Q CB -0.528 27.883 28.738 -0.544 0.000 0.905 328 Q HN 0.686 nan 8.270 nan 0.000 0.429 329 L N -0.487 120.578 121.223 -0.263 0.000 2.056 329 L HA -0.224 4.116 4.340 0.000 0.000 0.207 329 L C 2.384 179.163 176.870 -0.152 0.000 1.078 329 L CA 1.373 56.117 54.840 -0.159 0.000 0.749 329 L CB -0.336 41.668 42.059 -0.092 0.000 0.901 329 L HN 0.287 nan 8.230 nan 0.000 0.433 330 Q N -0.105 119.602 119.800 -0.155 0.000 2.124 330 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 330 Q C 2.044 177.953 176.000 -0.152 0.000 0.977 330 Q CA 1.801 57.546 55.803 -0.096 0.000 0.850 330 Q CB -0.365 28.361 28.738 -0.019 0.000 0.901 330 Q HN 0.309 nan 8.270 nan 0.000 0.429 331 V N 0.509 120.243 119.914 -0.300 0.000 2.282 331 V HA -0.308 3.812 4.120 0.000 0.000 0.249 331 V C 2.356 178.324 176.094 -0.210 0.000 1.057 331 V CA 1.984 64.105 62.300 -0.299 0.000 1.032 331 V CB -0.710 30.822 31.823 -0.484 0.000 0.645 331 V HN 0.379 nan 8.190 nan 0.000 0.447 332 L N -0.211 120.903 121.223 -0.182 0.000 1.994 332 L HA -0.172 4.168 4.340 0.000 0.000 0.208 332 L C 2.813 179.604 176.870 -0.132 0.000 1.071 332 L CA 1.678 56.442 54.840 -0.127 0.000 0.745 332 L CB -0.908 41.093 42.059 -0.098 0.000 0.892 332 L HN 0.372 nan 8.230 nan 0.000 0.431 333 A N 0.443 123.194 122.820 -0.116 0.000 1.884 333 A HA -0.288 4.032 4.320 0.000 0.000 0.219 333 A C 2.020 179.525 177.584 -0.132 0.000 1.197 333 A CA 2.341 54.323 52.037 -0.092 0.000 0.637 333 A CB -0.829 18.138 19.000 -0.055 0.000 0.827 333 A HN 0.488 nan 8.150 nan 0.000 0.450 334 N N -0.466 118.120 118.700 -0.189 0.000 2.137 334 N HA -0.178 4.562 4.740 0.000 0.000 0.190 334 N C 1.777 176.957 175.510 -0.550 0.000 1.017 334 N CA 1.443 54.258 53.050 -0.392 0.000 0.859 334 N CB -1.132 36.997 38.487 -0.597 0.000 1.002 334 N HN 0.648 nan 8.380 nan 0.000 0.428 335 C N 1.598 120.661 119.300 -0.395 0.000 2.436 335 C HA -0.037 4.423 4.460 0.000 0.000 0.277 335 C C 2.669 177.534 174.990 -0.209 0.000 1.241 335 C CA 0.695 59.526 59.018 -0.310 0.000 1.721 335 C CB -0.845 26.774 27.740 -0.202 0.000 2.043 335 C HN 0.435 nan 8.230 nan 0.000 0.472 336 R N 0.928 121.338 120.500 -0.149 0.000 2.115 336 R HA -0.180 4.160 4.340 0.000 0.000 0.239 336 R C 2.517 178.769 176.300 -0.081 0.000 1.133 336 R CA 1.993 58.035 56.100 -0.096 0.000 0.935 336 R CB -0.907 29.351 30.300 -0.070 0.000 0.853 336 R HN 0.634 nan 8.270 nan 0.000 0.433 337 A N 1.450 124.222 122.820 -0.080 0.000 1.896 337 A HA -0.243 4.077 4.320 0.000 0.000 0.220 337 A C 2.152 179.727 177.584 -0.014 0.000 1.206 337 A CA 1.868 53.888 52.037 -0.028 0.000 0.647 337 A CB -0.744 18.260 19.000 0.006 0.000 0.828 337 A HN 0.302 nan 8.150 nan 0.000 0.455 338 L N -0.423 120.763 121.223 -0.061 0.000 2.093 338 L HA -0.051 4.289 4.340 0.000 0.000 0.208 338 L C 2.547 179.403 176.870 -0.025 0.000 1.085 338 L CA 2.609 57.443 54.840 -0.010 0.000 0.755 338 L CB -0.753 41.273 42.059 -0.054 0.000 0.904 338 L HN 0.361 nan 8.230 nan 0.000 0.435 339 S N -1.075 114.590 115.700 -0.059 0.000 2.406 339 S HA -0.142 4.328 4.470 0.000 0.000 0.228 339 S C 1.526 176.112 174.600 -0.023 0.000 1.020 339 S CA 1.343 59.514 58.200 -0.049 0.000 0.965 339 S CB -0.289 62.869 63.200 -0.070 0.000 0.798 339 S HN 0.602 nan 8.310 nan 0.000 0.488 340 D N 1.524 121.912 120.400 -0.019 0.000 2.085 340 D HA 0.118 4.758 4.640 0.000 0.000 0.199 340 D C 2.316 178.622 176.300 0.010 0.000 0.981 340 D CA 1.339 55.336 54.000 -0.006 0.000 0.834 340 D CB -0.607 40.189 40.800 -0.007 0.000 0.992 340 D HN 0.419 nan 8.370 nan 0.000 0.457 341 A N 0.240 123.071 122.820 0.019 0.000 1.986 341 A HA -0.169 4.151 4.320 0.000 0.000 0.220 341 A C 1.994 179.605 177.584 0.045 0.000 1.171 341 A CA 1.142 53.199 52.037 0.034 0.000 0.640 341 A CB -0.616 18.413 19.000 0.048 0.000 0.811 341 A HN 0.162 nan 8.150 nan 0.000 0.451 342 L N -0.755 120.491 121.223 0.037 0.000 2.131 342 L HA -0.043 4.297 4.340 0.000 0.000 0.206 342 L C 2.665 179.606 176.870 0.117 0.000 1.087 342 L CA 2.333 57.206 54.840 0.056 0.000 0.767 342 L CB -1.070 40.981 42.059 -0.013 0.000 0.917 342 L HN 0.376 nan 8.230 nan 0.000 0.441 343 T N -1.256 113.333 114.554 0.058 0.000 2.737 343 T HA -0.207 4.143 4.350 0.000 0.000 0.265 343 T C 1.740 176.456 174.700 0.026 0.000 1.038 343 T CA 1.347 63.474 62.100 0.045 0.000 1.144 343 T CB -0.091 68.785 68.868 0.013 0.000 0.866 343 T HN 0.372 nan 8.240 nan 0.000 0.434 344 E N 0.831 121.042 120.200 0.019 0.000 2.097 344 E HA -0.147 4.203 4.350 0.000 0.000 0.196 344 E C 1.938 178.533 176.600 -0.008 0.000 1.000 344 E CA 0.992 57.395 56.400 0.005 0.000 0.804 344 E CB -0.269 29.437 29.700 0.010 0.000 0.740 344 E HN 0.424 nan 8.360 nan 0.000 0.454 345 L N -0.443 120.786 121.223 0.010 0.000 2.549 345 L HA -0.030 4.310 4.340 0.000 0.000 0.229 345 L C 1.265 178.028 176.870 -0.179 0.000 1.158 345 L CA 0.693 55.497 54.840 -0.059 0.000 0.842 345 L CB -0.107 41.931 42.059 -0.034 0.000 0.952 345 L HN 0.527 nan 8.230 nan 0.000 0.452 346 G N -1.550 107.179 108.800 -0.120 0.000 2.140 346 G HA2 -0.278 3.682 3.960 0.000 0.000 0.211 346 G HA3 -0.278 3.682 3.960 0.000 0.000 0.211 346 G C -0.262 174.441 174.900 -0.329 0.000 1.013 346 G CA -0.560 44.410 45.100 -0.216 0.000 0.705 346 G HN 0.228 nan 8.290 nan 0.000 0.508 347 Y N -0.324 119.929 120.300 -0.078 0.000 2.453 347 Y HA 0.628 5.178 4.550 0.000 0.000 0.326 347 Y C 0.759 176.630 175.900 -0.049 0.000 1.186 347 Y CA -0.788 57.275 58.100 -0.060 0.000 1.200 347 Y CB 1.265 39.689 38.460 -0.061 0.000 1.247 347 Y HN 0.063 nan 8.280 nan 0.000 0.482 348 K N 2.996 123.469 120.400 0.121 0.000 2.248 348 K HA 0.364 4.684 4.320 0.000 0.000 0.281 348 K C -1.444 175.176 176.600 0.033 0.000 1.054 348 K CA -0.363 55.952 56.287 0.047 0.000 0.903 348 K CB 0.299 32.809 32.500 0.018 0.000 1.077 348 K HN 0.508 nan 8.250 nan 0.000 0.474 349 I N 5.657 126.230 120.570 0.004 0.000 2.328 349 I HA 0.114 4.284 4.170 0.000 0.000 0.287 349 I C 0.198 176.283 176.117 -0.053 0.000 1.012 349 I CA -0.858 60.425 61.300 -0.028 0.000 1.195 349 I CB 1.153 39.132 38.000 -0.036 0.000 1.350 349 I HN 0.386 nan 8.210 nan 0.000 0.464 350 V N 6.594 126.467 119.914 -0.069 0.000 2.752 350 V HA -0.091 4.029 4.120 0.000 0.000 0.306 350 V C 1.558 177.569 176.094 -0.139 0.000 1.099 350 V CA 1.481 63.726 62.300 -0.093 0.000 1.240 350 V CB -0.092 31.669 31.823 -0.104 0.000 0.887 350 V HN 1.096 nan 8.190 nan 0.000 0.499 351 T N 1.161 115.640 114.554 -0.126 0.000 6.387 351 T HA -0.252 4.098 4.350 0.000 0.000 0.290 351 T C 1.589 176.255 174.700 -0.057 0.000 1.901 351 T CA 1.643 63.656 62.100 -0.146 0.000 3.035 351 T CB -1.868 66.718 68.868 -0.469 0.000 1.917 351 T HN 2.705 nan 8.240 nan 0.000 1.121 352 G N -0.335 108.436 108.800 -0.048 0.000 2.498 352 G HA2 0.222 4.182 3.960 0.000 0.000 0.229 352 G HA3 0.222 4.182 3.960 0.000 0.000 0.229 352 G C 1.201 176.074 174.900 -0.045 0.000 1.156 352 G CA 0.739 45.823 45.100 -0.026 0.000 0.680 352 G HN 2.220 nan 8.290 nan 0.000 0.512 353 G N -1.288 107.469 108.800 -0.073 0.000 2.827 353 G HA2 0.738 4.698 3.960 0.000 0.000 0.202 353 G HA3 0.738 4.698 3.960 0.000 0.000 0.202 353 G C -0.694 174.132 174.900 -0.123 0.000 1.185 353 G CA 0.922 45.973 45.100 -0.082 0.000 0.920 353 G HN 1.636 nan 8.290 nan 0.000 0.550 354 S N -1.359 114.274 115.700 -0.112 0.000 2.564 354 S HA 0.578 5.048 4.470 0.000 0.000 0.274 354 S C -1.130 173.413 174.600 -0.096 0.000 1.124 354 S CA -0.381 57.739 58.200 -0.134 0.000 0.869 354 S CB 2.080 65.195 63.200 -0.142 0.000 1.105 354 S HN 0.322 nan 8.310 nan 0.000 0.472 355 D N 1.286 121.632 120.400 -0.091 0.000 2.441 355 D HA 0.208 4.848 4.640 0.000 0.000 0.210 355 D C 0.439 176.730 176.300 -0.015 0.000 1.102 355 D CA 0.410 54.384 54.000 -0.043 0.000 0.840 355 D CB 0.291 41.074 40.800 -0.028 0.000 0.990 355 D HN 0.671 nan 8.370 nan 0.000 0.505 356 N N -0.734 117.956 118.700 -0.017 0.000 3.364 356 N HA 0.005 4.745 4.740 0.000 0.000 0.337 356 N C 0.928 176.469 175.510 0.052 0.000 1.448 356 N CA -0.302 52.789 53.050 0.068 0.000 0.645 356 N CB -0.279 38.324 38.487 0.193 0.000 1.938 356 N HN -0.143 nan 8.380 nan 0.000 0.541 357 H N -0.850 118.195 119.070 -0.042 0.000 2.551 357 H HA 0.379 4.935 4.556 0.000 0.000 0.271 357 H C -0.259 175.041 175.328 -0.047 0.000 0.984 357 H CA -0.346 55.667 56.048 -0.059 0.000 1.164 357 H CB -0.454 29.293 29.762 -0.025 0.000 1.437 357 H HN 0.477 nan 8.280 nan 0.000 0.550 358 L N -0.099 120.797 121.223 -0.546 0.000 2.303 358 L HA 0.722 5.062 4.340 0.000 0.000 0.256 358 L C -0.573 176.143 176.870 -0.256 0.000 1.034 358 L CA -1.722 52.872 54.840 -0.410 0.000 0.832 358 L CB 2.085 43.837 42.059 -0.512 0.000 1.403 358 L HN 0.099 nan 8.230 nan 0.000 0.419 359 I N -1.332 119.125 120.570 -0.188 0.000 3.006 359 I HA 0.830 5.000 4.170 0.000 0.000 0.306 359 I C -1.621 174.422 176.117 -0.123 0.000 1.250 359 I CA -0.903 60.306 61.300 -0.152 0.000 0.996 359 I CB 2.300 40.225 38.000 -0.124 0.000 1.261 359 I HN 0.757 nan 8.210 nan 0.000 0.442 363 L N 1.961 123.209 121.223 0.041 0.000 2.450 363 L HA 0.127 4.467 4.340 0.000 0.000 0.224 363 L C 2.420 179.311 176.870 0.035 0.000 1.149 363 L CA 0.980 55.861 54.840 0.068 0.000 0.816 363 L CB -0.724 41.364 42.059 0.047 0.000 0.932 363 L HN 0.489 nan 8.230 nan 0.000 0.449 364 R N 0.197 120.704 120.500 0.011 0.000 2.133 364 R HA -0.182 4.158 4.340 0.000 0.000 0.247 364 R C 1.539 177.837 176.300 -0.003 0.000 1.151 364 R CA 1.647 57.745 56.100 -0.003 0.000 0.971 364 R CB -0.164 30.129 30.300 -0.011 0.000 0.866 364 R HN 0.526 nan 8.270 nan 0.000 0.447 365 S N -0.016 115.683 115.700 -0.001 0.000 3.033 365 S HA 0.129 4.599 4.470 0.000 0.000 0.258 365 S C 0.240 174.829 174.600 -0.018 0.000 1.207 365 S CA -0.117 58.075 58.200 -0.014 0.000 1.248 365 S CB 0.438 63.624 63.200 -0.023 0.000 0.932 365 S HN 0.183 nan 8.310 nan 0.000 0.472 366 K N -0.543 119.856 120.400 -0.002 0.000 2.617 366 K HA 0.226 4.546 4.320 0.000 0.000 0.184 366 K C 1.133 177.741 176.600 0.012 0.000 1.295 366 K CA 0.402 56.692 56.287 0.005 0.000 1.112 366 K CB 0.313 32.833 32.500 0.033 0.000 1.069 366 K HN 0.489 nan 8.250 nan 0.000 0.570 367 G N 1.506 110.308 108.800 0.002 0.000 2.302 367 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 367 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 367 G C 0.467 175.359 174.900 -0.013 0.000 0.995 367 G CA 1.528 46.626 45.100 -0.002 0.000 0.622 367 G HN 0.360 nan 8.290 nan 0.000 0.538 368 T N 1.226 115.775 114.554 -0.008 0.000 2.922 368 T HA 0.536 4.886 4.350 0.000 0.000 0.285 368 T C 0.195 174.864 174.700 -0.051 0.000 1.005 368 T CA 0.406 62.481 62.100 -0.041 0.000 1.061 368 T CB 1.008 69.866 68.868 -0.017 0.000 1.007 368 T HN 0.557 nan 8.240 nan 0.000 0.502 369 D N 1.261 121.603 120.400 -0.096 0.000 2.384 369 D HA 0.510 5.150 4.640 0.000 0.000 0.250 369 D C 1.398 177.648 176.300 -0.084 0.000 1.029 369 D CA -0.592 53.360 54.000 -0.081 0.000 0.990 369 D CB 0.456 41.201 40.800 -0.093 0.000 1.175 369 D HN 0.523 nan 8.370 nan 0.000 0.532 370 G N -0.830 107.933 108.800 -0.063 0.000 2.443 370 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 370 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 370 G C 1.326 176.187 174.900 -0.065 0.000 1.131 370 G CA 0.470 45.538 45.100 -0.054 0.000 0.775 370 G HN 0.595 nan 8.290 nan 0.000 0.547 371 G N 0.757 109.507 108.800 -0.083 0.000 2.421 371 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 371 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 371 G C 1.919 176.754 174.900 -0.109 0.000 1.171 371 G CA 0.791 45.842 45.100 -0.082 0.000 0.775 371 G HN 0.438 nan 8.290 nan 0.000 0.543 372 R N 0.526 120.890 120.500 -0.227 0.000 2.064 372 R HA 0.070 4.410 4.340 0.000 0.000 0.228 372 R C 3.096 179.321 176.300 -0.126 0.000 1.144 372 R CA 1.180 57.043 56.100 -0.394 0.000 0.932 372 R CB -0.663 29.080 30.300 -0.929 0.000 0.833 372 R HN 0.302 nan 8.270 nan 0.000 0.429 373 A N 1.519 124.277 122.820 -0.102 0.000 1.927 373 A HA -0.314 4.006 4.320 0.000 0.000 0.220 373 A C 2.108 179.705 177.584 0.022 0.000 1.185 373 A CA 2.068 54.104 52.037 -0.002 0.000 0.639 373 A CB -0.677 18.317 19.000 -0.010 0.000 0.820 373 A HN 0.559 nan 8.150 nan 0.000 0.451 374 E N -0.564 119.637 120.200 0.000 0.000 2.051 374 E HA -0.285 4.065 4.350 0.000 0.000 0.192 374 E C 2.028 178.650 176.600 0.037 0.000 0.991 374 E CA 1.678 58.086 56.400 0.012 0.000 0.799 374 E CB -0.129 29.571 29.700 -0.001 0.000 0.748 374 E HN 0.425 nan 8.360 nan 0.000 0.449 375 K N 0.352 120.787 120.400 0.058 0.000 2.057 375 K HA -0.099 4.221 4.320 0.000 0.000 0.207 375 K C 1.954 178.615 176.600 0.102 0.000 1.049 375 K CA 1.322 57.661 56.287 0.088 0.000 0.931 375 K CB -0.449 32.129 32.500 0.130 0.000 0.714 375 K HN 0.084 nan 8.250 nan 0.000 0.440 376 V N 1.024 121.022 119.914 0.139 0.000 2.237 376 V HA -0.256 3.864 4.120 0.000 0.000 0.245 376 V C 2.270 178.405 176.094 0.067 0.000 1.046 376 V CA 1.984 64.357 62.300 0.123 0.000 1.007 376 V CB -0.490 31.431 31.823 0.164 0.000 0.638 376 V HN 0.273 nan 8.190 nan 0.000 0.445 377 L N 0.008 121.265 121.223 0.056 0.000 2.189 377 L HA -0.240 4.100 4.340 0.000 0.000 0.214 377 L C 2.553 179.437 176.870 0.024 0.000 1.097 377 L CA 1.947 56.807 54.840 0.034 0.000 0.764 377 L CB -0.581 41.495 42.059 0.029 0.000 0.900 377 L HN 0.497 nan 8.230 nan 0.000 0.436 378 E N 0.639 120.857 120.200 0.031 0.000 2.047 378 E HA -0.222 4.128 4.350 0.000 0.000 0.191 378 E C 2.233 178.844 176.600 0.018 0.000 0.987 378 E CA 1.036 57.451 56.400 0.025 0.000 0.799 378 E CB -0.053 29.665 29.700 0.030 0.000 0.752 378 E HN 0.432 nan 8.360 nan 0.000 0.449 379 A N 0.082 122.916 122.820 0.024 0.000 2.186 379 A HA -0.151 4.169 4.320 0.000 0.000 0.219 379 A C 1.836 179.421 177.584 0.002 0.000 1.159 379 A CA 1.182 53.227 52.037 0.014 0.000 0.680 379 A CB -0.466 18.546 19.000 0.019 0.000 0.787 379 A HN 0.465 nan 8.150 nan 0.000 0.467 380 C N -0.454 118.844 119.300 -0.003 0.000 2.760 380 C HA 0.445 4.905 4.460 0.000 0.000 0.293 380 C C 1.119 176.082 174.990 -0.045 0.000 1.383 380 C CA 0.118 59.121 59.018 -0.025 0.000 1.771 380 C CB -1.600 26.125 27.740 -0.025 0.000 2.353 380 C HN 0.588 nan 8.230 nan 0.000 0.578 381 S N 0.958 116.644 115.700 -0.024 0.000 3.698 381 S HA -0.177 4.293 4.470 0.000 0.000 0.338 381 S C -0.226 174.362 174.600 -0.020 0.000 1.089 381 S CA 0.646 58.833 58.200 -0.022 0.000 0.991 381 S CB -1.493 61.686 63.200 -0.036 0.000 0.909 381 S HN 0.760 nan 8.310 nan 0.000 0.485 382 I N 0.981 121.547 120.570 -0.007 0.000 2.439 382 I HA 0.540 4.710 4.170 0.000 0.000 0.283 382 I C 0.326 176.457 176.117 0.023 0.000 1.023 382 I CA -0.624 60.680 61.300 0.008 0.000 1.100 382 I CB 1.676 39.679 38.000 0.006 0.000 1.238 382 I HN 0.324 nan 8.210 nan 0.000 0.445 383 A N 5.474 128.314 122.820 0.033 0.000 2.409 383 A HA 0.518 4.838 4.320 0.000 0.000 0.267 383 A C -0.096 177.508 177.584 0.034 0.000 1.127 383 A CA -0.022 52.036 52.037 0.035 0.000 0.795 383 A CB 0.214 19.238 19.000 0.039 0.000 1.061 383 A HN 0.863 nan 8.150 nan 0.000 0.502 384 C N 0.964 120.279 119.300 0.026 0.000 3.704 384 C HA 0.739 5.199 4.460 0.000 0.000 0.338 384 C C 0.123 175.123 174.990 0.017 0.000 3.585 384 C CA -0.636 58.394 59.018 0.019 0.000 1.633 384 C CB 1.228 28.974 27.740 0.010 0.000 4.025 384 C HN 0.975 nan 8.230 nan 0.000 0.531 385 N N -0.045 118.658 118.700 0.006 0.000 2.999 385 N HA 0.182 4.922 4.740 0.000 0.000 0.244 385 N C -1.724 173.778 175.510 -0.014 0.000 1.106 385 N CA -0.263 52.788 53.050 0.001 0.000 1.018 385 N CB 0.672 39.165 38.487 0.009 0.000 1.600 385 N HN 0.673 nan 8.380 nan 0.000 0.621 386 K N 0.994 121.382 120.400 -0.020 0.000 2.222 386 K HA 0.298 4.618 4.320 0.000 0.000 0.243 386 K C -0.338 176.239 176.600 -0.039 0.000 1.160 386 K CA -0.562 55.707 56.287 -0.030 0.000 1.090 386 K CB 0.052 32.533 32.500 -0.032 0.000 1.694 386 K HN 0.297 nan 8.250 nan 0.000 0.361 387 N N 1.284 119.959 118.700 -0.042 0.000 2.444 387 N HA 0.015 4.755 4.740 0.000 0.000 0.255 387 N C -0.267 175.211 175.510 -0.054 0.000 1.255 387 N CA -0.041 52.977 53.050 -0.053 0.000 0.933 387 N CB 1.119 39.574 38.487 -0.054 0.000 1.143 387 N HN 0.544 nan 8.380 nan 0.000 0.453 388 T N 0.355 114.872 114.554 -0.062 0.000 2.732 388 T HA 0.369 4.719 4.350 0.000 0.000 0.287 388 T C -0.420 174.253 174.700 -0.046 0.000 0.993 388 T CA -0.248 61.819 62.100 -0.054 0.000 0.966 388 T CB -0.000 68.830 68.868 -0.063 0.000 1.047 388 T HN 0.513 nan 8.240 nan 0.000 0.527 389 C N 1.710 120.988 119.300 -0.037 0.000 2.889 389 C HA 0.615 5.075 4.460 0.000 0.000 0.307 389 C C -2.503 172.473 174.990 -0.023 0.000 1.251 389 C CA -1.391 57.608 59.018 -0.031 0.000 1.593 389 C CB 1.541 29.264 27.740 -0.030 0.000 2.104 389 C HN 0.731 nan 8.230 nan 0.000 0.476 390 P HA 0.154 nan 4.420 nan 0.000 0.256 390 P C 0.301 177.592 177.300 -0.014 0.000 1.173 390 P CA 1.827 64.922 63.100 -0.008 0.000 0.768 390 P CB -0.078 31.617 31.700 -0.009 0.000 0.758 391 G N 3.717 112.514 108.800 -0.006 0.000 2.374 391 G HA2 -0.242 3.718 3.960 0.000 0.000 0.289 391 G HA3 -0.242 3.718 3.960 0.000 0.000 0.289 391 G C 0.458 175.350 174.900 -0.012 0.000 1.004 391 G CA -0.323 44.773 45.100 -0.007 0.000 1.292 391 G HN 0.443 nan 8.290 nan 0.000 0.502 392 D N 0.827 121.220 120.400 -0.012 0.000 2.328 392 D HA 0.106 4.746 4.640 0.000 0.000 0.226 392 D C 1.559 177.851 176.300 -0.012 0.000 1.066 392 D CA 0.122 54.113 54.000 -0.016 0.000 0.861 392 D CB 0.035 40.822 40.800 -0.021 0.000 0.912 392 D HN 0.483 nan 8.370 nan 0.000 0.521 393 K N 0.080 120.475 120.400 -0.007 0.000 3.020 393 K HA -0.223 4.097 4.320 0.000 0.000 0.266 393 K C -0.168 176.430 176.600 -0.003 0.000 1.067 393 K CA 0.927 57.211 56.287 -0.005 0.000 0.780 393 K CB -2.041 30.455 32.500 -0.008 0.000 1.220 393 K HN 0.293 nan 8.250 nan 0.000 0.483 394 S N -3.362 112.337 115.700 -0.002 0.000 3.260 394 S HA 0.127 4.597 4.470 0.000 0.000 0.791 394 S C 0.141 174.736 174.600 -0.008 0.000 0.945 394 S CA 0.707 58.907 58.200 0.001 0.000 1.263 394 S CB -0.548 62.654 63.200 0.004 0.000 0.870 394 S HN 0.968 nan 8.310 nan 0.000 0.273 395 A N 2.157 124.974 122.820 -0.006 0.000 2.599 395 A HA 0.834 5.154 4.320 0.000 0.000 0.257 395 A C 1.504 179.079 177.584 -0.016 0.000 1.641 395 A CA 0.559 52.585 52.037 -0.018 0.000 0.842 395 A CB -0.829 18.157 19.000 -0.022 0.000 1.599 395 A HN 2.096 nan 8.150 nan 0.000 0.585 396 L N -3.127 118.084 121.223 -0.019 0.000 4.423 396 L HA -0.200 4.140 4.340 0.000 0.000 0.380 396 L C 1.244 178.097 176.870 -0.029 0.000 0.737 396 L CA 2.090 56.919 54.840 -0.018 0.000 2.597 396 L CB -0.780 41.274 42.059 -0.010 0.000 0.969 396 L HN 0.705 nan 8.230 nan 0.000 0.664 397 R N -0.600 119.882 120.500 -0.031 0.000 2.772 397 R HA 0.331 4.671 4.340 0.000 0.000 0.358 397 R C -2.322 173.954 176.300 -0.040 0.000 1.143 397 R CA -1.392 54.684 56.100 -0.040 0.000 1.153 397 R CB 0.741 31.020 30.300 -0.035 0.000 1.329 397 R HN 0.085 nan 8.270 nan 0.000 0.615 398 P HA 0.020 nan 4.420 nan 0.000 0.264 398 P C 0.105 177.379 177.300 -0.042 0.000 1.183 398 P CA 0.569 63.644 63.100 -0.042 0.000 0.763 398 P CB 0.777 32.449 31.700 -0.046 0.000 0.807 399 S N 1.122 116.800 115.700 -0.035 0.000 2.622 399 S HA 0.378 4.848 4.470 0.000 0.000 0.236 399 S C 0.640 175.225 174.600 -0.025 0.000 0.956 399 S CA -0.166 58.016 58.200 -0.030 0.000 0.971 399 S CB -0.094 63.092 63.200 -0.024 0.000 0.782 399 S HN 0.679 nan 8.310 nan 0.000 0.468 400 G N 0.612 109.393 108.800 -0.032 0.000 2.695 400 G HA2 0.707 4.667 3.960 0.000 0.000 0.290 400 G HA3 0.707 4.667 3.960 0.000 0.000 0.290 400 G C -1.708 173.170 174.900 -0.037 0.000 1.410 400 G CA -0.700 44.381 45.100 -0.032 0.000 0.844 400 G HN 0.248 nan 8.290 nan 0.000 0.478 401 L N 0.436 121.636 121.223 -0.040 0.000 2.386 401 L HA 0.628 4.968 4.340 0.000 0.000 0.271 401 L C 0.052 176.895 176.870 -0.045 0.000 0.993 401 L CA -0.949 53.867 54.840 -0.040 0.000 0.819 401 L CB 2.461 44.493 42.059 -0.044 0.000 1.294 401 L HN 0.348 nan 8.230 nan 0.000 0.414 402 R N 3.663 124.141 120.500 -0.037 0.000 2.295 402 R HA 0.659 4.999 4.340 0.000 0.000 0.324 402 R C -1.593 174.692 176.300 -0.025 0.000 0.968 402 R CA -0.517 55.558 56.100 -0.041 0.000 0.837 402 R CB 0.958 31.238 30.300 -0.033 0.000 1.133 402 R HN 0.596 nan 8.270 nan 0.000 0.450 403 L N 2.870 124.069 121.223 -0.041 0.000 2.346 403 L HA 0.675 5.015 4.340 0.000 0.000 0.274 403 L C 0.504 177.355 176.870 -0.032 0.000 1.007 403 L CA -0.973 53.857 54.840 -0.015 0.000 0.818 403 L CB 2.246 44.297 42.059 -0.013 0.000 1.284 403 L HN 0.702 nan 8.230 nan 0.000 0.424 404 G N -0.727 108.086 108.800 0.022 0.000 2.605 404 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 404 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 404 G C 0.194 175.148 174.900 0.090 0.000 1.304 404 G CA 0.078 45.196 45.100 0.031 0.000 0.941 404 G HN 0.607 nan 8.290 nan 0.000 0.475 405 T N -2.634 111.967 114.554 0.079 0.000 2.985 405 T HA 0.258 4.608 4.350 0.000 0.000 0.254 405 T C -0.873 173.948 174.700 0.200 0.000 1.021 405 T CA 0.105 62.270 62.100 0.109 0.000 0.957 405 T CB 0.377 69.100 68.868 -0.241 0.000 1.047 405 T HN 0.229 nan 8.240 nan 0.000 0.511 406 P HA -0.056 nan 4.420 nan 0.000 0.215 406 P C 1.891 179.353 177.300 0.271 0.000 1.157 406 P CA 1.842 65.073 63.100 0.218 0.000 0.874 406 P CB -0.322 31.479 31.700 0.169 0.000 0.790 407 A N -0.334 122.575 122.820 0.149 0.000 1.842 407 A HA -0.229 4.091 4.320 0.000 0.000 0.217 407 A C 2.272 180.013 177.584 0.261 0.000 1.206 407 A CA 1.976 54.045 52.037 0.052 0.000 0.630 407 A CB -1.752 17.194 19.000 -0.090 0.000 0.839 407 A HN 0.108 nan 8.150 nan 0.000 0.447 408 L N -0.765 120.608 121.223 0.250 0.000 2.131 408 L HA -0.164 4.176 4.340 0.000 0.000 0.210 408 L C 2.768 179.754 176.870 0.193 0.000 1.092 408 L CA 1.677 56.614 54.840 0.161 0.000 0.759 408 L CB -0.817 41.238 42.059 -0.006 0.000 0.903 408 L HN 0.431 nan 8.230 nan 0.000 0.435 409 T N -1.288 113.487 114.554 0.369 0.000 2.788 409 T HA -0.157 4.193 4.350 0.000 0.000 0.268 409 T C 2.061 177.006 174.700 0.409 0.000 1.044 409 T CA 1.557 63.892 62.100 0.391 0.000 1.139 409 T CB -0.095 68.967 68.868 0.325 0.000 0.867 409 T HN 0.240 nan 8.240 nan 0.000 0.454 410 S N 0.774 116.739 115.700 0.441 0.000 2.469 410 S HA -0.003 4.467 4.470 0.000 0.000 0.238 410 S C 1.812 176.512 174.600 0.167 0.000 0.998 410 S CA 0.701 59.034 58.200 0.222 0.000 0.957 410 S CB -0.123 63.162 63.200 0.141 0.000 0.764 410 S HN 0.447 nan 8.310 nan 0.000 0.514 411 R N -0.192 120.411 120.500 0.171 0.000 2.334 411 R HA 0.234 4.574 4.340 0.000 0.000 0.216 411 R C 1.605 177.987 176.300 0.137 0.000 0.905 411 R CA 0.568 56.721 56.100 0.087 0.000 1.064 411 R CB 0.350 30.650 30.300 -0.000 0.000 1.046 411 R HN 0.448 nan 8.270 nan 0.000 0.508 412 G N 0.559 109.455 108.800 0.160 0.000 2.561 412 G HA2 -0.219 3.741 3.960 0.000 0.000 0.203 412 G HA3 -0.219 3.741 3.960 0.000 0.000 0.203 412 G C 0.106 175.129 174.900 0.205 0.000 1.101 412 G CA -0.684 44.546 45.100 0.217 0.000 0.711 412 G HN 0.055 nan 8.290 nan 0.000 0.511 413 L N 1.922 123.167 121.223 0.037 0.000 2.811 413 L HA 0.037 4.377 4.340 0.000 0.000 0.304 413 L C 1.114 178.097 176.870 0.189 0.000 1.227 413 L CA 1.321 56.131 54.840 -0.051 0.000 0.880 413 L CB -0.565 41.187 42.059 -0.512 0.000 1.169 413 L HN 0.389 nan 8.230 nan 0.000 0.498 414 L N 2.312 123.676 121.223 0.235 0.000 2.211 414 L HA 0.284 4.624 4.340 0.000 0.000 0.259 414 L C 1.339 178.408 176.870 0.331 0.000 1.031 414 L CA -0.934 54.068 54.840 0.270 0.000 0.877 414 L CB 0.752 42.926 42.059 0.192 0.000 1.457 414 L HN 0.415 nan 8.230 nan 0.000 0.466 415 E N 0.294 120.641 120.200 0.245 0.000 2.048 415 E HA -0.262 4.088 4.350 0.000 0.000 0.202 415 E C 1.684 178.409 176.600 0.208 0.000 1.021 415 E CA 2.065 58.593 56.400 0.214 0.000 0.825 415 E CB -0.138 29.631 29.700 0.116 0.000 0.756 415 E HN 0.528 nan 8.360 nan 0.000 0.454 416 E N 0.518 120.813 120.200 0.159 0.000 2.097 416 E HA -0.226 4.124 4.350 0.000 0.000 0.196 416 E C 1.759 178.449 176.600 0.151 0.000 1.000 416 E CA 1.481 57.958 56.400 0.128 0.000 0.804 416 E CB -0.161 29.607 29.700 0.114 0.000 0.740 416 E HN 0.336 nan 8.360 nan 0.000 0.454 417 D N 0.058 120.588 120.400 0.216 0.000 2.117 417 D HA -0.127 4.513 4.640 0.000 0.000 0.198 417 D C 1.718 178.098 176.300 0.134 0.000 0.982 417 D CA 0.857 55.019 54.000 0.269 0.000 0.828 417 D CB -0.266 40.728 40.800 0.324 0.000 0.967 417 D HN 0.135 nan 8.370 nan 0.000 0.464 418 F N 1.614 121.649 119.950 0.142 0.000 2.365 418 F HA -0.063 4.464 4.527 0.000 0.000 0.300 418 F C 2.551 178.382 175.800 0.051 0.000 1.090 418 F CA 0.827 58.885 58.000 0.096 0.000 1.408 418 F CB -0.077 38.961 39.000 0.064 0.000 1.060 418 F HN -0.064 nan 8.300 nan 0.000 0.534 419 Q N -0.127 119.783 119.800 0.184 0.000 2.096 419 Q HA -0.152 4.188 4.340 0.000 0.000 0.197 419 Q C 2.083 178.079 176.000 -0.007 0.000 0.964 419 Q CA 1.111 56.965 55.803 0.086 0.000 0.838 419 Q CB -0.185 28.583 28.738 0.050 0.000 0.906 419 Q HN 0.357 nan 8.270 nan 0.000 0.444 420 K N 0.264 120.605 120.400 -0.098 0.000 2.152 420 K HA -0.123 4.197 4.320 0.000 0.000 0.206 420 K C 2.076 178.450 176.600 -0.377 0.000 1.048 420 K CA 1.189 57.264 56.287 -0.353 0.000 0.933 420 K CB -0.100 32.094 32.500 -0.510 0.000 0.721 420 K HN 0.004 nan 8.250 nan 0.000 0.447 421 V N 1.448 121.311 119.914 -0.086 0.000 2.261 421 V HA -0.275 3.845 4.120 0.000 0.000 0.246 421 V C 2.396 178.577 176.094 0.147 0.000 1.047 421 V CA 2.032 64.420 62.300 0.146 0.000 1.015 421 V CB -0.763 31.155 31.823 0.159 0.000 0.642 421 V HN 0.376 nan 8.190 nan 0.000 0.446 422 A N -0.476 122.415 122.820 0.119 0.000 1.903 422 A HA -0.372 3.948 4.320 0.000 0.000 0.219 422 A C 2.111 179.762 177.584 0.111 0.000 1.191 422 A CA 2.740 54.838 52.037 0.101 0.000 0.638 422 A CB -0.970 18.085 19.000 0.092 0.000 0.823 422 A HN 0.743 nan 8.150 nan 0.000 0.451 423 H N -1.680 117.368 119.070 -0.036 0.000 2.353 423 H HA -0.112 4.444 4.556 0.000 0.000 0.300 423 H C 1.648 176.975 175.328 -0.001 0.000 1.090 423 H CA 1.996 58.023 56.048 -0.035 0.000 1.327 423 H CB -0.345 29.296 29.762 -0.202 0.000 1.383 423 H HN 0.427 nan 8.280 nan 0.000 0.508 424 F N 0.255 120.202 119.950 -0.006 0.000 2.120 424 F HA -0.189 4.338 4.527 0.000 0.000 0.300 424 F C 2.514 178.275 175.800 -0.064 0.000 1.095 424 F CA 1.310 59.271 58.000 -0.065 0.000 1.249 424 F CB -0.755 38.217 39.000 -0.047 0.000 0.995 424 F HN 0.214 nan 8.300 nan 0.000 0.480 425 I N -1.163 119.508 120.570 0.169 0.000 2.179 425 I HA -0.337 3.833 4.170 0.000 0.000 0.242 425 I C 2.563 178.707 176.117 0.045 0.000 1.088 425 I CA 1.670 63.010 61.300 0.067 0.000 1.357 425 I CB -0.678 37.327 38.000 0.009 0.000 1.051 425 I HN 0.142 nan 8.210 nan 0.000 0.409 426 H N 2.088 121.108 119.070 -0.082 0.000 2.319 426 H HA -0.148 4.408 4.556 0.000 0.000 0.297 426 H C 2.301 177.611 175.328 -0.031 0.000 1.097 426 H CA 1.768 57.801 56.048 -0.026 0.000 1.285 426 H CB -0.114 29.648 29.762 0.001 0.000 1.368 426 H HN 0.106 nan 8.280 nan 0.000 0.495 427 R N -0.352 120.012 120.500 -0.226 0.000 2.105 427 R HA -0.094 4.246 4.340 0.000 0.000 0.239 427 R C 2.603 178.860 176.300 -0.072 0.000 1.135 427 R CA 1.066 57.017 56.100 -0.248 0.000 0.967 427 R CB -1.033 29.162 30.300 -0.174 0.000 0.861 427 R HN 0.512 nan 8.270 nan 0.000 0.442 428 G N 1.560 110.362 108.800 0.003 0.000 2.433 428 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 428 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 428 G C 1.583 176.522 174.900 0.064 0.000 1.186 428 G CA 0.515 45.637 45.100 0.036 0.000 0.779 428 G HN 0.189 nan 8.290 nan 0.000 0.543 429 I N 0.690 121.314 120.570 0.089 0.000 2.286 429 I HA -0.139 4.031 4.170 0.000 0.000 0.248 429 I C 2.618 178.824 176.117 0.147 0.000 1.115 429 I CA 1.444 62.826 61.300 0.136 0.000 1.392 429 I CB -0.270 37.852 38.000 0.203 0.000 1.065 429 I HN 0.222 nan 8.210 nan 0.000 0.418 430 E N 1.819 122.090 120.200 0.119 0.000 2.065 430 E HA -0.278 4.072 4.350 0.000 0.000 0.201 430 E C 2.198 178.829 176.600 0.051 0.000 1.016 430 E CA 1.708 58.139 56.400 0.052 0.000 0.818 430 E CB -0.428 29.204 29.700 -0.113 0.000 0.749 430 E HN 0.469 nan 8.360 nan 0.000 0.453 431 L N -0.121 121.125 121.223 0.039 0.000 2.046 431 L HA -0.203 4.137 4.340 0.000 0.000 0.208 431 L C 2.191 179.124 176.870 0.105 0.000 1.077 431 L CA 2.024 56.892 54.840 0.046 0.000 0.747 431 L CB -0.599 41.479 42.059 0.031 0.000 0.896 431 L HN 0.281 nan 8.230 nan 0.000 0.432 432 T N 0.553 115.202 114.554 0.159 0.000 2.635 432 T HA -0.223 4.127 4.350 0.000 0.000 0.267 432 T C 1.945 176.812 174.700 0.278 0.000 1.040 432 T CA 1.473 63.745 62.100 0.287 0.000 1.156 432 T CB -0.280 68.726 68.868 0.230 0.000 0.863 432 T HN 0.154 nan 8.240 nan 0.000 0.430 433 L N 1.311 122.641 121.223 0.178 0.000 2.013 433 L HA -0.171 4.169 4.340 0.000 0.000 0.212 433 L C 2.631 179.595 176.870 0.157 0.000 1.073 433 L CA 1.862 56.793 54.840 0.151 0.000 0.753 433 L CB -1.406 40.718 42.059 0.109 0.000 0.890 433 L HN 0.469 nan 8.230 nan 0.000 0.432 434 Q N -0.813 119.059 119.800 0.121 0.000 1.948 434 Q HA -0.253 4.087 4.340 0.000 0.000 0.205 434 Q C 2.122 178.206 176.000 0.139 0.000 0.992 434 Q CA 1.560 57.418 55.803 0.091 0.000 0.849 434 Q CB -0.340 28.417 28.738 0.032 0.000 0.918 434 Q HN 0.355 nan 8.270 nan 0.000 0.421 435 I N 1.076 121.710 120.570 0.107 0.000 2.502 435 I HA -0.301 3.869 4.170 0.000 0.000 0.258 435 I C 2.031 178.317 176.117 0.282 0.000 1.172 435 I CA 1.704 63.060 61.300 0.093 0.000 1.430 435 I CB -0.476 37.449 38.000 -0.125 0.000 1.086 435 I HN 0.425 nan 8.210 nan 0.000 0.440 436 Q N 0.148 120.159 119.800 0.353 0.000 2.259 436 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 436 Q C 2.300 178.426 176.000 0.209 0.000 0.938 436 Q CA 1.408 57.433 55.803 0.369 0.000 0.872 436 Q CB 0.088 29.046 28.738 0.367 0.000 0.971 436 Q HN 0.613 nan 8.270 nan 0.000 0.494 437 S N 0.912 116.736 115.700 0.207 0.000 2.399 437 S HA -0.152 4.318 4.470 0.000 0.000 0.231 437 S C 1.163 175.852 174.600 0.148 0.000 1.022 437 S CA 0.791 59.079 58.200 0.147 0.000 0.983 437 S CB -0.843 62.431 63.200 0.123 0.000 0.803 437 S HN 0.628 nan 8.310 nan 0.000 0.480 441 T N -2.104 112.444 114.554 -0.010 0.000 2.598 441 T HA 0.449 4.799 4.350 0.000 0.000 0.289 441 T C 0.767 175.466 174.700 -0.002 0.000 1.056 441 T CA -0.172 61.923 62.100 -0.009 0.000 1.088 441 T CB 0.991 69.849 68.868 -0.017 0.000 1.519 441 T HN 0.263 nan 8.240 nan 0.000 0.488 442 K N 0.662 121.060 120.400 -0.003 0.000 2.633 442 K HA 0.220 4.540 4.320 0.000 0.000 0.193 442 K C 0.825 177.428 176.600 0.005 0.000 1.033 442 K CA 0.108 56.394 56.287 -0.001 0.000 0.980 442 K CB -0.906 31.593 32.500 -0.001 0.000 0.800 442 K HN 0.700 nan 8.250 nan 0.000 0.493 443 A N 1.798 124.624 122.820 0.009 0.000 2.584 443 A HA -0.040 4.280 4.320 0.000 0.000 0.239 443 A C 0.567 178.171 177.584 0.033 0.000 1.043 443 A CA 0.643 52.695 52.037 0.024 0.000 0.756 443 A CB -0.116 18.905 19.000 0.035 0.000 0.963 443 A HN 0.535 nan 8.150 nan 0.000 0.511 444 T N 1.074 115.649 114.554 0.035 0.000 2.766 444 T HA 0.289 4.639 4.350 0.000 0.000 0.295 444 T C 1.234 175.967 174.700 0.056 0.000 1.024 444 T CA 0.176 62.295 62.100 0.031 0.000 1.018 444 T CB 0.183 69.067 68.868 0.026 0.000 1.002 444 T HN 1.292 nan 8.240 nan 0.000 0.532 445 L N -0.271 120.970 121.223 0.030 0.000 2.265 445 L HA 0.156 4.496 4.340 0.000 0.000 0.215 445 L C 2.144 179.085 176.870 0.118 0.000 1.117 445 L CA 1.183 56.045 54.840 0.038 0.000 0.782 445 L CB -1.093 40.955 42.059 -0.018 0.000 0.914 445 L HN 0.422 nan 8.230 nan 0.000 0.441 446 K N 0.529 120.979 120.400 0.084 0.000 2.167 446 K HA -0.041 4.279 4.320 0.000 0.000 0.203 446 K C 2.092 178.748 176.600 0.093 0.000 1.052 446 K CA 0.981 57.317 56.287 0.082 0.000 0.956 446 K CB -0.119 32.410 32.500 0.049 0.000 0.735 446 K HN 0.369 nan 8.250 nan 0.000 0.451 447 E N 0.222 120.478 120.200 0.094 0.000 2.106 447 E HA -0.100 4.250 4.350 0.000 0.000 0.192 447 E C 1.673 178.341 176.600 0.113 0.000 0.984 447 E CA 0.795 57.243 56.400 0.079 0.000 0.806 447 E CB -0.266 29.472 29.700 0.062 0.000 0.750 447 E HN 0.259 nan 8.360 nan 0.000 0.458 448 F N 1.166 121.117 119.950 0.002 0.000 2.098 448 F HA -0.088 4.439 4.527 0.000 0.000 0.294 448 F C 2.178 177.989 175.800 0.019 0.000 1.107 448 F CA 1.434 59.441 58.000 0.012 0.000 1.234 448 F CB -0.022 38.985 39.000 0.011 0.000 1.002 448 F HN -0.156 nan 8.300 nan 0.000 0.472 449 K N 0.145 120.751 120.400 0.343 0.000 2.107 449 K HA -0.295 4.025 4.320 0.000 0.000 0.211 449 K C 1.767 178.398 176.600 0.052 0.000 1.049 449 K CA 2.403 58.813 56.287 0.205 0.000 0.927 449 K CB -0.150 32.438 32.500 0.146 0.000 0.714 449 K HN 0.455 nan 8.250 nan 0.000 0.452 450 E N -0.083 120.136 120.200 0.031 0.000 2.012 450 E HA -0.105 4.245 4.350 0.000 0.000 0.192 450 E C 1.852 178.420 176.600 -0.052 0.000 0.977 450 E CA 0.834 57.231 56.400 -0.005 0.000 0.832 450 E CB -0.054 29.651 29.700 0.009 0.000 0.790 450 E HN 0.000 nan 8.360 nan 0.000 0.466 451 K N 0.969 121.336 120.400 -0.055 0.000 2.318 451 K HA -0.183 4.137 4.320 0.000 0.000 0.204 451 K C 1.466 177.981 176.600 -0.141 0.000 1.044 451 K CA 0.782 57.028 56.287 -0.069 0.000 0.932 451 K CB -0.396 32.076 32.500 -0.047 0.000 0.734 451 K HN 0.101 nan 8.250 nan 0.000 0.473 452 L N -0.478 120.591 121.223 -0.257 0.000 2.448 452 L HA -0.029 4.311 4.340 0.000 0.000 0.184 452 L C 1.605 178.385 176.870 -0.151 0.000 1.310 452 L CA 1.610 56.255 54.840 -0.325 0.000 2.940 452 L CB -1.140 40.635 42.059 -0.472 0.000 2.857 452 L HN 0.231 nan 8.230 nan 0.000 1.053 453 A N -0.034 122.724 122.820 -0.104 0.000 2.148 453 A HA -0.165 4.155 4.320 0.000 0.000 0.222 453 A C 1.984 179.543 177.584 -0.041 0.000 1.161 453 A CA 1.686 53.692 52.037 -0.052 0.000 0.662 453 A CB -1.447 17.539 19.000 -0.023 0.000 0.799 453 A HN 0.878 nan 8.150 nan 0.000 0.466 454 G N 0.627 109.399 108.800 -0.045 0.000 2.771 454 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 454 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 454 G C 1.100 175.984 174.900 -0.026 0.000 1.331 454 G CA 1.505 46.588 45.100 -0.028 0.000 0.812 454 G HN 0.671 nan 8.290 nan 0.000 0.628 455 D N 0.797 121.180 120.400 -0.029 0.000 2.733 455 D HA 0.047 4.687 4.640 0.000 0.000 0.262 455 D C 0.989 177.273 176.300 -0.028 0.000 1.497 455 D CA 0.376 54.363 54.000 -0.022 0.000 1.101 455 D CB -1.419 39.374 40.800 -0.011 0.000 1.014 455 D HN 0.450 nan 8.370 nan 0.000 0.319 456 E N 0.714 120.896 120.200 -0.029 0.000 3.495 456 E HA -0.185 4.165 4.350 0.000 0.000 0.272 456 E C -0.312 176.260 176.600 -0.046 0.000 0.845 456 E CA 0.360 56.735 56.400 -0.041 0.000 0.974 456 E CB 0.099 29.761 29.700 -0.063 0.000 0.919 456 E HN -0.027 nan 8.360 nan 0.000 0.556 457 K N 3.778 124.154 120.400 -0.039 0.000 3.319 457 K HA 0.120 4.440 4.320 0.000 0.000 0.296 457 K C -0.005 176.571 176.600 -0.039 0.000 0.916 457 K CA 0.324 56.590 56.287 -0.034 0.000 1.103 457 K CB -0.285 32.200 32.500 -0.026 0.000 1.142 457 K HN 0.663 nan 8.250 nan 0.000 0.416 458 I N -0.421 120.118 120.570 -0.051 0.000 3.914 458 I HA 0.004 4.174 4.170 0.000 0.000 0.333 458 I C 1.321 177.411 176.117 -0.044 0.000 1.449 458 I CA -0.013 61.256 61.300 -0.051 0.000 1.135 458 I CB 0.162 38.120 38.000 -0.069 0.000 1.073 458 I HN 0.281 nan 8.210 nan 0.000 0.401 459 Q N 1.180 120.956 119.800 -0.040 0.000 2.561 459 Q HA -0.107 4.233 4.340 0.000 0.000 0.217 459 Q C 1.457 177.444 176.000 -0.023 0.000 0.980 459 Q CA 0.938 56.722 55.803 -0.031 0.000 0.927 459 Q CB 0.147 28.869 28.738 -0.027 0.000 0.980 459 Q HN 0.400 nan 8.270 nan 0.000 0.525 460 S N -0.659 115.026 115.700 -0.025 0.000 2.446 460 S HA 0.047 4.517 4.470 0.000 0.000 0.225 460 S C 1.727 176.318 174.600 -0.015 0.000 1.016 460 S CA 0.514 58.703 58.200 -0.018 0.000 0.943 460 S CB 0.130 63.318 63.200 -0.019 0.000 0.786 460 S HN 0.580 nan 8.310 nan 0.000 0.508 461 A N 1.162 123.970 122.820 -0.021 0.000 1.854 461 A HA 0.043 4.363 4.320 0.000 0.000 0.214 461 A C 2.276 179.855 177.584 -0.009 0.000 1.192 461 A CA 1.302 53.330 52.037 -0.016 0.000 0.611 461 A CB -1.147 17.838 19.000 -0.024 0.000 0.832 461 A HN 0.317 nan 8.150 nan 0.000 0.442 462 V N 0.227 120.133 119.914 -0.013 0.000 2.287 462 V HA -0.222 3.898 4.120 0.000 0.000 0.248 462 V C 2.752 178.841 176.094 -0.007 0.000 1.053 462 V CA 2.599 64.895 62.300 -0.008 0.000 1.027 462 V CB -0.981 30.836 31.823 -0.010 0.000 0.646 462 V HN 0.618 nan 8.190 nan 0.000 0.447 463 A N -0.709 122.106 122.820 -0.009 0.000 1.948 463 A HA -0.258 4.062 4.320 0.000 0.000 0.220 463 A C 2.321 179.905 177.584 -0.001 0.000 1.177 463 A CA 2.940 54.973 52.037 -0.006 0.000 0.636 463 A CB -1.235 17.761 19.000 -0.007 0.000 0.815 463 A HN 0.631 nan 8.150 nan 0.000 0.449 464 T N -0.212 114.343 114.554 0.003 0.000 2.732 464 T HA -0.094 4.256 4.350 0.000 0.000 0.261 464 T C 1.850 176.563 174.700 0.022 0.000 1.040 464 T CA 1.374 63.483 62.100 0.014 0.000 1.145 464 T CB -0.413 68.465 68.868 0.017 0.000 0.866 464 T HN 0.310 nan 8.240 nan 0.000 0.427 465 L N 1.704 122.938 121.223 0.020 0.000 2.046 465 L HA 0.014 4.354 4.340 0.000 0.000 0.208 465 L C 2.518 179.369 176.870 -0.032 0.000 1.077 465 L CA 1.731 56.586 54.840 0.024 0.000 0.747 465 L CB -0.719 41.355 42.059 0.025 0.000 0.896 465 L HN 0.089 nan 8.230 nan 0.000 0.432 466 R N -0.392 120.087 120.500 -0.034 0.000 2.103 466 R HA -0.250 4.090 4.340 0.000 0.000 0.242 466 R C 2.283 178.551 176.300 -0.053 0.000 1.142 466 R CA 2.044 58.112 56.100 -0.053 0.000 0.960 466 R CB -0.372 29.911 30.300 -0.029 0.000 0.858 466 R HN 0.675 nan 8.270 nan 0.000 0.439 467 E N 0.474 120.662 120.200 -0.021 0.000 2.017 467 E HA -0.269 4.081 4.350 0.000 0.000 0.193 467 E C 1.846 178.451 176.600 0.008 0.000 0.997 467 E CA 1.682 58.081 56.400 -0.002 0.000 0.804 467 E CB -0.168 29.540 29.700 0.014 0.000 0.757 467 E HN 0.456 nan 8.360 nan 0.000 0.448 468 E N -0.167 120.052 120.200 0.032 0.000 2.171 468 E HA -0.186 4.164 4.350 0.000 0.000 0.197 468 E C 1.995 178.597 176.600 0.004 0.000 0.997 468 E CA 1.337 57.798 56.400 0.103 0.000 0.810 468 E CB 0.145 29.978 29.700 0.221 0.000 0.738 468 E HN 0.184 nan 8.360 nan 0.000 0.467 469 V N 1.119 120.879 119.914 -0.258 0.000 2.283 469 V HA -0.199 3.921 4.120 0.000 0.000 0.243 469 V C 2.106 178.130 176.094 -0.117 0.000 1.039 469 V CA 2.037 64.029 62.300 -0.512 0.000 1.016 469 V CB -0.480 31.027 31.823 -0.527 0.000 0.650 469 V HN 0.289 nan 8.190 nan 0.000 0.449 470 E N 0.465 120.625 120.200 -0.067 0.000 2.160 470 E HA -0.209 4.141 4.350 0.000 0.000 0.195 470 E C 1.996 178.613 176.600 0.028 0.000 0.991 470 E CA 1.236 57.627 56.400 -0.015 0.000 0.810 470 E CB -0.256 29.433 29.700 -0.017 0.000 0.742 470 E HN 0.605 nan 8.360 nan 0.000 0.466 471 N N 0.632 119.369 118.700 0.062 0.000 2.171 471 N HA -0.130 4.610 4.740 0.000 0.000 0.184 471 N C 1.716 177.316 175.510 0.149 0.000 1.021 471 N CA 0.729 53.832 53.050 0.089 0.000 0.854 471 N CB -0.396 38.153 38.487 0.103 0.000 0.994 471 N HN 0.132 nan 8.380 nan 0.000 0.426 472 F N 2.167 122.170 119.950 0.087 0.000 2.134 472 F HA -0.062 4.465 4.527 0.000 0.000 0.299 472 F C 2.226 178.187 175.800 0.267 0.000 1.097 472 F CA 1.149 59.268 58.000 0.198 0.000 1.264 472 F CB -0.543 38.636 39.000 0.297 0.000 1.001 472 F HN 0.005 nan 8.300 nan 0.000 0.479 473 A N 0.482 123.307 122.820 0.007 0.000 1.828 473 A HA -0.223 4.097 4.320 0.000 0.000 0.215 473 A C 2.351 179.957 177.584 0.037 0.000 1.203 473 A CA 2.601 54.606 52.037 -0.054 0.000 0.614 473 A CB -1.677 17.311 19.000 -0.020 0.000 0.844 473 A HN 0.534 nan 8.150 nan 0.000 0.445 474 S N 0.542 116.243 115.700 0.001 0.000 2.512 474 S HA -0.190 4.280 4.470 0.000 0.000 0.253 474 S C 1.079 175.645 174.600 -0.057 0.000 0.984 474 S CA 1.416 59.603 58.200 -0.021 0.000 0.962 474 S CB -0.793 62.394 63.200 -0.023 0.000 0.747 474 S HN 0.604 nan 8.310 nan 0.000 0.525 475 N N 0.515 119.150 118.700 -0.108 0.000 2.398 475 N HA 0.254 4.994 4.740 0.000 0.000 0.188 475 N C -0.638 174.566 175.510 -0.509 0.000 1.122 475 N CA 0.324 53.192 53.050 -0.304 0.000 0.866 475 N CB -0.082 38.158 38.487 -0.411 0.000 0.970 475 N HN 0.442 nan 8.380 nan 0.000 0.462 476 F N 0.339 120.173 119.950 -0.193 0.000 2.541 476 F HA 0.321 4.848 4.527 0.000 0.000 0.331 476 F C 1.127 176.840 175.800 -0.144 0.000 1.057 476 F CA -1.287 56.612 58.000 -0.169 0.000 0.975 476 F CB 0.845 39.723 39.000 -0.204 0.000 1.246 476 F HN -0.236 nan 8.300 nan 0.000 0.484 477 S N 1.282 117.031 115.700 0.081 0.000 2.600 477 S HA 0.529 4.999 4.470 0.000 0.000 0.265 477 S C -0.903 173.651 174.600 -0.077 0.000 1.325 477 S CA -0.522 57.671 58.200 -0.011 0.000 1.002 477 S CB 1.250 64.448 63.200 -0.003 0.000 0.921 477 S HN 0.619 nan 8.310 nan 0.000 0.554 478 L N 1.848 122.984 121.223 -0.145 0.000 2.529 478 L HA 0.557 4.897 4.340 0.000 0.000 0.260 478 L C -2.691 174.043 176.870 -0.227 0.000 0.997 478 L CA -1.564 53.096 54.840 -0.300 0.000 0.885 478 L CB 0.627 42.490 42.059 -0.326 0.000 1.185 478 L HN 0.577 nan 8.230 nan 0.000 0.442 479 P HA 0.600 nan 4.420 nan 0.000 0.271 479 P C 0.158 177.431 177.300 -0.045 0.000 1.233 479 P CA 0.562 63.623 63.100 -0.066 0.000 0.795 479 P CB 0.455 32.161 31.700 0.010 0.000 0.936 480 G N -1.374 107.430 108.800 0.006 0.000 2.298 480 G HA2 -0.009 3.951 3.960 0.000 0.000 0.309 480 G HA3 -0.009 3.951 3.960 0.000 0.000 0.309 480 G C -1.451 173.473 174.900 0.039 0.000 1.279 480 G CA -0.942 44.178 45.100 0.033 0.000 1.042 480 G HN 0.551 nan 8.290 nan 0.000 0.480 481 L N 1.120 122.388 121.223 0.075 0.000 2.421 481 L HA 0.408 4.748 4.340 0.000 0.000 0.263 481 L C -1.641 175.262 176.870 0.056 0.000 1.122 481 L CA -1.603 53.301 54.840 0.105 0.000 0.804 481 L CB 1.255 43.454 42.059 0.234 0.000 1.150 481 L HN 0.276 nan 8.230 nan 0.000 0.457 482 P HA -0.034 nan 4.420 nan 0.000 0.240 482 P C -0.913 176.299 177.300 -0.146 0.000 1.594 482 P CA 0.483 63.553 63.100 -0.051 0.000 1.184 482 P CB -0.241 31.432 31.700 -0.045 0.000 1.915 483 D N 0.781 121.109 120.400 -0.119 0.000 3.293 483 D HA -0.173 4.467 4.640 0.000 0.000 0.252 483 D C -0.918 175.213 176.300 -0.281 0.000 1.073 483 D CA 0.773 54.668 54.000 -0.174 0.000 0.957 483 D CB -1.161 39.522 40.800 -0.194 0.000 0.987 483 D HN 0.048 nan 8.370 nan 0.000 0.422 484 F N 0.000 119.911 119.950 -0.065 0.000 2.286 484 F HA 0.000 4.527 4.527 0.000 0.000 0.279 484 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 484 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 484 F HN 0.000 nan 8.300 nan 0.000 0.574