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 3gbu_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIASIGELLI DLISVEEGDL KDVRLFEKHP GGAPANVAVG VSRLGVKSSL DATA SEQUENCE ISKVGNDPFG EYLIEELSKE NVDTRGIVKD EKKHTGIVFV QLKGASPSFL DATA SEQUENCE LYDDVAYFNX TLNDINWDIV EEAKIVNFGS VILARNPSRE TVXKVIKKIK DATA SEQUENCE GSSLIAFDVN LRLDLWRGQE EEXIKVLEES IKLADIVKAS EEEVLYLENQ DATA SEQUENCE GVEVKGSXLT AITLGPKGFR LIKNETVVDV PSYNVNPLDT TGAGDAFXAA DATA SEQUENCE LLVGILKLKG LDLLKLGKFA NLVAALSTQK RGAWSTPRKD ELLKYKEARE DATA SEQUENCE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.865 176.870 -0.008 0.000 1.165 3 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 3 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 4 I N 0.986 121.547 120.570 -0.015 0.000 2.436 4 I HA 0.670 4.840 4.170 -0.001 0.000 0.289 4 I C -0.255 175.852 176.117 -0.017 0.000 1.010 4 I CA -0.478 60.814 61.300 -0.013 0.000 1.098 4 I CB 2.067 40.054 38.000 -0.021 0.000 1.266 4 I HN 0.010 nan 8.210 nan 0.000 0.434 5 A N 4.457 127.274 122.820 -0.005 0.000 2.355 5 A HA 0.829 5.149 4.320 -0.001 0.000 0.317 5 A C -0.705 176.882 177.584 0.006 0.000 1.094 5 A CA -0.442 51.589 52.037 -0.009 0.000 0.764 5 A CB 1.478 20.473 19.000 -0.007 0.000 1.230 5 A HN 0.599 nan 8.150 nan 0.000 0.448 6 S N 0.996 116.691 115.700 -0.007 0.000 2.537 6 S HA 0.737 5.207 4.470 -0.001 0.000 0.301 6 S C -0.663 173.945 174.600 0.013 0.000 1.092 6 S CA -0.411 57.798 58.200 0.014 0.000 1.048 6 S CB 1.375 64.565 63.200 -0.016 0.000 1.053 6 S HN 0.763 nan 8.310 nan 0.000 0.501 7 I N 1.689 122.293 120.570 0.056 0.000 2.534 7 I HA 0.747 4.917 4.170 -0.001 0.000 0.288 7 I C -0.058 176.107 176.117 0.080 0.000 1.077 7 I CA 0.223 61.546 61.300 0.038 0.000 1.051 7 I CB 1.080 39.087 38.000 0.012 0.000 1.234 7 I HN 0.859 nan 8.210 nan 0.000 0.425 8 G N 6.312 115.130 108.800 0.030 0.000 2.368 8 G HA2 0.069 4.029 3.960 -0.001 0.000 0.269 8 G HA3 0.069 4.029 3.960 -0.001 0.000 0.269 8 G C -1.454 173.384 174.900 -0.103 0.000 1.291 8 G CA -0.553 44.557 45.100 0.016 0.000 0.903 8 G HN 0.702 nan 8.290 nan 0.000 0.483 9 E N 0.195 120.233 120.200 -0.270 0.000 2.384 9 E HA 0.401 4.751 4.350 -0.001 0.000 0.266 9 E C -1.125 175.203 176.600 -0.453 0.000 1.012 9 E CA -0.078 55.908 56.400 -0.690 0.000 0.901 9 E CB 2.081 31.104 29.700 -1.128 0.000 0.967 9 E HN 1.000 nan 8.360 nan 0.000 0.435 10 L N 4.249 125.227 121.223 -0.409 0.000 2.441 10 L HA 0.431 4.771 4.340 -0.001 0.000 0.270 10 L C -1.710 175.094 176.870 -0.110 0.000 0.973 10 L CA -0.648 54.099 54.840 -0.155 0.000 0.842 10 L CB 1.299 43.340 42.059 -0.031 0.000 1.239 10 L HN 0.674 nan 8.230 nan 0.000 0.406 11 L N 3.104 124.272 121.223 -0.093 0.000 2.654 11 L HA 0.705 5.044 4.340 -0.001 0.000 0.257 11 L C -1.297 175.540 176.870 -0.055 0.000 1.093 11 L CA -0.841 53.986 54.840 -0.021 0.000 0.903 11 L CB 1.022 43.066 42.059 -0.025 0.000 1.520 11 L HN 0.219 nan 8.230 nan 0.000 0.402 12 I N 1.558 122.070 120.570 -0.096 0.000 2.315 12 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 12 I C -0.761 175.207 176.117 -0.247 0.000 1.006 12 I CA 0.103 61.266 61.300 -0.229 0.000 1.265 12 I CB 0.844 38.561 38.000 -0.472 0.000 1.387 12 I HN 0.597 nan 8.210 nan 0.000 0.475 13 D N 7.262 127.539 120.400 -0.205 0.000 2.249 13 D HA 0.379 5.018 4.640 -0.001 0.000 0.246 13 D C -0.202 175.978 176.300 -0.199 0.000 1.114 13 D CA -0.162 53.737 54.000 -0.168 0.000 0.854 13 D CB 1.910 42.660 40.800 -0.083 0.000 1.132 13 D HN 0.285 nan 8.370 nan 0.000 0.461 14 L N 3.964 125.041 121.223 -0.244 0.000 2.283 14 L HA 0.401 4.741 4.340 -0.001 0.000 0.281 14 L C 0.105 177.078 176.870 0.172 0.000 1.033 14 L CA -0.414 54.325 54.840 -0.168 0.000 0.848 14 L CB 0.765 42.489 42.059 -0.557 0.000 1.226 14 L HN 0.185 nan 8.230 nan 0.000 0.429 15 I N 1.905 122.605 120.570 0.217 0.000 2.331 15 I HA 0.168 4.337 4.170 -0.001 0.000 0.292 15 I C 0.512 176.774 176.117 0.242 0.000 0.998 15 I CA -0.257 61.192 61.300 0.248 0.000 1.267 15 I CB 1.468 39.572 38.000 0.174 0.000 1.386 15 I HN 0.518 nan 8.210 nan 0.000 0.476 16 S N 4.835 120.650 115.700 0.193 0.000 2.544 16 S HA -0.016 4.453 4.470 -0.001 0.000 0.290 16 S C 1.279 175.829 174.600 -0.082 0.000 1.276 16 S CA -0.565 57.567 58.200 -0.115 0.000 1.075 16 S CB 0.949 64.104 63.200 -0.074 0.000 0.849 16 S HN 0.622 nan 8.310 nan 0.000 0.494 17 V N 0.155 119.979 119.914 -0.150 0.000 3.461 17 V HA 0.154 4.274 4.120 -0.001 0.000 0.267 17 V C 0.560 176.610 176.094 -0.073 0.000 1.186 17 V CA 0.674 62.929 62.300 -0.075 0.000 1.154 17 V CB -1.014 30.767 31.823 -0.069 0.000 0.802 17 V HN 0.901 nan 8.190 nan 0.000 0.474 18 E N -0.443 119.696 120.200 -0.102 0.000 2.429 18 E HA 0.567 4.917 4.350 -0.001 0.000 0.276 18 E C -1.345 175.219 176.600 -0.059 0.000 0.953 18 E CA -1.055 55.301 56.400 -0.072 0.000 0.787 18 E CB 1.291 30.943 29.700 -0.079 0.000 1.307 18 E HN 0.200 nan 8.360 nan 0.000 0.458 19 E N 0.081 120.260 120.200 -0.035 0.000 2.392 19 E HA 0.565 4.915 4.350 -0.001 0.000 0.259 19 E C 0.229 176.816 176.600 -0.022 0.000 1.108 19 E CA 0.966 57.355 56.400 -0.019 0.000 0.916 19 E CB 0.879 30.573 29.700 -0.011 0.000 0.989 19 E HN 0.887 nan 8.360 nan 0.000 0.432 20 G N 1.025 109.821 108.800 -0.007 0.000 2.357 20 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.643 20 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.643 20 G C -1.421 173.486 174.900 0.011 0.000 1.358 20 G CA -1.049 44.049 45.100 -0.004 0.000 0.986 20 G HN 0.434 nan 8.290 nan 0.000 0.620 21 D N -0.072 120.337 120.400 0.014 0.000 2.423 21 D HA 0.240 4.880 4.640 -0.001 0.000 0.238 21 D C 1.990 178.319 176.300 0.047 0.000 1.142 21 D CA -0.317 53.699 54.000 0.027 0.000 0.884 21 D CB 1.120 41.930 40.800 0.016 0.000 1.199 21 D HN 0.358 nan 8.370 nan 0.000 0.438 22 L N 1.679 122.951 121.223 0.082 0.000 2.129 22 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 22 L C 2.332 179.271 176.870 0.115 0.000 1.087 22 L CA 1.267 56.195 54.840 0.148 0.000 0.757 22 L CB -0.268 41.894 42.059 0.171 0.000 0.896 22 L HN 0.466 nan 8.230 nan 0.000 0.434 23 K N 0.028 120.462 120.400 0.058 0.000 2.103 23 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 23 K C 1.245 177.865 176.600 0.034 0.000 1.048 23 K CA 1.878 58.186 56.287 0.035 0.000 0.930 23 K CB 0.083 32.593 32.500 0.016 0.000 0.716 23 K HN 0.359 nan 8.250 nan 0.000 0.444 24 D N 0.075 120.489 120.400 0.024 0.000 2.392 24 D HA 0.014 4.654 4.640 -0.001 0.000 0.206 24 D C 0.090 176.379 176.300 -0.019 0.000 1.046 24 D CA 0.032 54.035 54.000 0.005 0.000 0.865 24 D CB 0.360 41.158 40.800 -0.004 0.000 0.969 24 D HN -0.042 nan 8.370 nan 0.000 0.509 25 V N 1.851 121.745 119.914 -0.033 0.000 2.617 25 V HA -0.079 4.040 4.120 -0.001 0.000 0.304 25 V C 1.553 177.534 176.094 -0.187 0.000 1.040 25 V CA 0.740 62.943 62.300 -0.161 0.000 1.149 25 V CB 0.912 32.568 31.823 -0.278 0.000 0.914 25 V HN 0.016 nan 8.190 nan 0.000 0.487 26 R N 3.393 123.767 120.500 -0.210 0.000 2.195 26 R HA 0.377 4.717 4.340 -0.001 0.000 0.197 26 R C -0.214 175.993 176.300 -0.156 0.000 0.990 26 R CA 0.206 56.234 56.100 -0.119 0.000 1.048 26 R CB 0.254 30.515 30.300 -0.064 0.000 0.997 26 R HN 0.499 nan 8.270 nan 0.000 0.502 27 L N 0.922 121.961 121.223 -0.307 0.000 2.346 27 L HA 0.467 4.807 4.340 -0.001 0.000 0.276 27 L C -1.129 175.483 176.870 -0.430 0.000 1.006 27 L CA -0.751 53.957 54.840 -0.221 0.000 0.817 27 L CB 1.717 43.710 42.059 -0.111 0.000 1.272 27 L HN -0.128 nan 8.230 nan 0.000 0.421 28 F N 0.790 120.763 119.950 0.040 0.000 2.540 28 F HA 0.404 4.930 4.527 -0.001 0.000 0.317 28 F C 0.101 175.883 175.800 -0.029 0.000 1.104 28 F CA -0.637 57.388 58.000 0.042 0.000 0.913 28 F CB 2.021 41.089 39.000 0.113 0.000 1.170 28 F HN 0.375 nan 8.300 nan 0.000 0.450 29 E N 3.713 123.981 120.200 0.113 0.000 2.151 29 E HA 0.291 4.640 4.350 -0.001 0.000 0.275 29 E C -0.990 175.474 176.600 -0.227 0.000 0.936 29 E CA -0.885 55.475 56.400 -0.068 0.000 0.777 29 E CB 1.166 30.859 29.700 -0.012 0.000 1.108 29 E HN 0.649 nan 8.360 nan 0.000 0.401 30 K N 4.680 124.822 120.400 -0.429 0.000 2.172 30 K HA 0.302 4.621 4.320 -0.001 0.000 0.276 30 K C -1.061 175.089 176.600 -0.750 0.000 1.013 30 K CA -0.442 55.526 56.287 -0.531 0.000 0.913 30 K CB 0.963 33.102 32.500 -0.603 0.000 1.055 30 K HN 0.512 nan 8.250 nan 0.000 0.461 31 H N 1.646 120.593 119.070 -0.204 0.000 3.016 31 H HA 0.339 4.895 4.556 -0.000 0.000 0.362 31 H C -2.658 172.556 175.328 -0.190 0.000 1.233 31 H CA -2.068 53.882 56.048 -0.162 0.000 1.124 31 H CB 1.813 31.441 29.762 -0.225 0.000 1.850 31 H HN 0.549 nan 8.280 nan 0.000 0.549 32 P HA 0.294 nan 4.420 nan 0.000 0.275 32 P C -0.043 177.072 177.300 -0.308 0.000 1.227 32 P CA -0.007 62.895 63.100 -0.330 0.000 0.781 32 P CB 0.914 32.132 31.700 -0.803 0.000 0.906 33 G N 0.168 108.908 108.800 -0.100 0.000 2.866 33 G HA2 0.690 4.650 3.960 -0.001 0.000 0.289 33 G HA3 0.690 4.650 3.960 -0.001 0.000 0.289 33 G C -0.846 174.044 174.900 -0.017 0.000 1.396 33 G CA -0.769 44.301 45.100 -0.050 0.000 0.848 33 G HN 0.727 nan 8.290 nan 0.000 0.515 34 G N -1.649 107.115 108.800 -0.060 0.000 3.448 34 G HA2 0.418 4.378 3.960 -0.001 0.000 0.685 34 G HA3 0.418 4.378 3.960 -0.001 0.000 0.685 34 G C 0.839 175.701 174.900 -0.063 0.000 1.151 34 G CA 0.622 45.642 45.100 -0.133 0.000 1.023 34 G HN 1.962 nan 8.290 nan 0.000 0.499 35 A N 4.131 126.897 122.820 -0.091 0.000 1.894 35 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 35 A C 0.757 178.304 177.584 -0.061 0.000 1.237 35 A CA 2.960 54.956 52.037 -0.068 0.000 0.660 35 A CB -1.249 17.693 19.000 -0.096 0.000 0.835 35 A HN 0.622 nan 8.150 nan 0.000 0.461 36 P HA -0.135 nan 4.420 nan 0.000 0.216 36 P C 1.685 178.945 177.300 -0.067 0.000 1.150 36 P CA 2.051 65.119 63.100 -0.054 0.000 0.843 36 P CB -0.157 31.521 31.700 -0.038 0.000 0.787 37 A N -0.272 122.516 122.820 -0.053 0.000 1.873 37 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 37 A C 2.093 179.598 177.584 -0.131 0.000 1.186 37 A CA 1.708 53.716 52.037 -0.047 0.000 0.616 37 A CB -1.424 17.619 19.000 0.072 0.000 0.823 37 A HN 0.116 nan 8.150 nan 0.000 0.442 38 N N 0.435 119.128 118.700 -0.011 0.000 2.104 38 N HA -0.131 4.609 4.740 -0.001 0.000 0.190 38 N C 1.685 177.066 175.510 -0.216 0.000 1.024 38 N CA 1.659 54.660 53.050 -0.081 0.000 0.853 38 N CB -0.726 37.838 38.487 0.128 0.000 1.008 38 N HN 0.276 nan 8.380 nan 0.000 0.424 39 V N 1.650 121.481 119.914 -0.139 0.000 2.358 39 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 39 V C 2.491 178.480 176.094 -0.174 0.000 1.047 39 V CA 1.690 63.911 62.300 -0.133 0.000 1.035 39 V CB -1.031 30.739 31.823 -0.089 0.000 0.658 39 V HN 0.300 nan 8.190 nan 0.000 0.452 40 A N -0.236 122.470 122.820 -0.190 0.000 1.908 40 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 40 A C 2.405 179.818 177.584 -0.284 0.000 1.181 40 A CA 2.210 54.128 52.037 -0.198 0.000 0.627 40 A CB -0.692 18.202 19.000 -0.178 0.000 0.818 40 A HN 0.340 nan 8.150 nan 0.000 0.445 41 V N -0.254 119.378 119.914 -0.470 0.000 2.358 41 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 41 V C 2.826 178.706 176.094 -0.356 0.000 1.047 41 V CA 1.903 63.851 62.300 -0.587 0.000 1.035 41 V CB -1.377 29.704 31.823 -1.235 0.000 0.658 41 V HN 0.618 nan 8.190 nan 0.000 0.452 42 G N -0.239 108.385 108.800 -0.294 0.000 2.440 42 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 42 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 42 G C 1.691 176.516 174.900 -0.125 0.000 1.154 42 G CA 1.278 46.274 45.100 -0.173 0.000 0.767 42 G HN 0.370 nan 8.290 nan 0.000 0.552 43 V N 0.724 120.563 119.914 -0.125 0.000 2.287 43 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 43 V C 3.038 179.088 176.094 -0.074 0.000 1.053 43 V CA 2.315 64.567 62.300 -0.080 0.000 1.027 43 V CB -0.493 31.283 31.823 -0.078 0.000 0.646 43 V HN 0.495 nan 8.190 nan 0.000 0.447 44 S N -0.608 115.027 115.700 -0.109 0.000 2.382 44 S HA -0.209 4.261 4.470 -0.001 0.000 0.228 44 S C 2.162 176.719 174.600 -0.071 0.000 1.027 44 S CA 1.528 59.672 58.200 -0.094 0.000 0.991 44 S CB -0.261 62.862 63.200 -0.127 0.000 0.823 44 S HN 0.553 nan 8.310 nan 0.000 0.469 45 R N 0.203 120.652 120.500 -0.084 0.000 2.115 45 R HA 0.087 4.427 4.340 -0.001 0.000 0.230 45 R C 1.993 178.284 176.300 -0.016 0.000 1.111 45 R CA 1.191 57.261 56.100 -0.050 0.000 0.976 45 R CB -0.380 29.885 30.300 -0.058 0.000 0.870 45 R HN 0.424 nan 8.270 nan 0.000 0.445 46 L N -0.337 120.883 121.223 -0.007 0.000 2.610 46 L HA 0.071 4.411 4.340 -0.001 0.000 0.232 46 L C 1.097 177.991 176.870 0.040 0.000 1.149 46 L CA 0.619 55.488 54.840 0.047 0.000 0.872 46 L CB 0.060 42.175 42.059 0.094 0.000 0.992 46 L HN 0.501 nan 8.230 nan 0.000 0.447 47 G N -0.391 108.412 108.800 0.006 0.000 2.159 47 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.227 47 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.227 47 G C 0.007 174.899 174.900 -0.013 0.000 0.986 47 G CA -0.156 44.943 45.100 -0.001 0.000 0.651 47 G HN 0.080 nan 8.290 nan 0.000 0.523 48 V N 0.834 120.737 119.914 -0.019 0.000 2.483 48 V HA 0.442 4.562 4.120 -0.001 0.000 0.295 48 V C 0.778 176.852 176.094 -0.034 0.000 1.035 48 V CA -1.011 61.274 62.300 -0.025 0.000 0.896 48 V CB 1.720 33.528 31.823 -0.024 0.000 0.986 48 V HN 0.316 nan 8.190 nan 0.000 0.447 49 K N 2.464 122.846 120.400 -0.030 0.000 2.453 49 K HA 0.217 4.537 4.320 -0.001 0.000 0.280 49 K C 0.089 176.665 176.600 -0.040 0.000 1.045 49 K CA 0.458 56.725 56.287 -0.033 0.000 1.059 49 K CB 0.412 32.897 32.500 -0.025 0.000 0.901 49 K HN 0.663 nan 8.250 nan 0.000 0.475 50 S N 1.978 117.647 115.700 -0.053 0.000 2.521 50 S HA 0.507 4.977 4.470 -0.001 0.000 0.295 50 S C -1.026 173.536 174.600 -0.063 0.000 1.098 50 S CA -0.778 57.384 58.200 -0.063 0.000 0.999 50 S CB 1.075 64.221 63.200 -0.090 0.000 1.034 50 S HN 0.577 nan 8.310 nan 0.000 0.483 51 S N 3.914 119.581 115.700 -0.055 0.000 2.568 51 S HA 0.831 5.301 4.470 -0.001 0.000 0.293 51 S C -1.269 173.299 174.600 -0.055 0.000 1.089 51 S CA -0.813 57.356 58.200 -0.051 0.000 0.945 51 S CB 1.525 64.702 63.200 -0.037 0.000 1.077 51 S HN 0.761 nan 8.310 nan 0.000 0.485 52 L N 2.356 123.546 121.223 -0.055 0.000 2.385 52 L HA 0.677 5.017 4.340 -0.001 0.000 0.273 52 L C -1.635 175.207 176.870 -0.046 0.000 0.990 52 L CA -0.808 54.001 54.840 -0.052 0.000 0.821 52 L CB 1.489 43.512 42.059 -0.059 0.000 1.279 52 L HN 0.748 nan 8.230 nan 0.000 0.412 53 I N 4.240 124.783 120.570 -0.047 0.000 2.339 53 I HA 0.658 4.828 4.170 -0.001 0.000 0.290 53 I C 0.214 176.307 176.117 -0.040 0.000 0.994 53 I CA 0.018 61.282 61.300 -0.059 0.000 1.191 53 I CB 0.677 38.622 38.000 -0.091 0.000 1.343 53 I HN 0.776 nan 8.210 nan 0.000 0.458 54 S N 5.907 121.590 115.700 -0.029 0.000 2.714 54 S HA 0.597 5.066 4.470 -0.001 0.000 0.280 54 S C -1.561 173.048 174.600 0.015 0.000 1.200 54 S CA -0.673 57.526 58.200 -0.002 0.000 0.900 54 S CB 1.926 65.123 63.200 -0.005 0.000 1.235 54 S HN 0.621 nan 8.310 nan 0.000 0.512 55 K N 1.349 121.780 120.400 0.052 0.000 2.550 55 K HA 0.632 4.952 4.320 -0.001 0.000 0.252 55 K C -1.236 175.416 176.600 0.086 0.000 0.943 55 K CA -0.612 55.708 56.287 0.056 0.000 0.806 55 K CB 1.650 34.178 32.500 0.048 0.000 1.289 55 K HN 0.657 nan 8.250 nan 0.000 0.435 56 V N -0.127 119.831 119.914 0.073 0.000 3.158 56 V HA 0.867 4.987 4.120 -0.001 0.000 0.315 56 V C 0.180 176.320 176.094 0.078 0.000 1.148 56 V CA -0.665 61.692 62.300 0.095 0.000 1.042 56 V CB 1.460 33.345 31.823 0.104 0.000 1.101 56 V HN 0.760 nan 8.190 nan 0.000 0.448 57 G N 0.144 109.005 108.800 0.103 0.000 2.504 57 G HA2 0.331 4.290 3.960 -0.001 0.000 0.288 57 G HA3 0.331 4.290 3.960 -0.001 0.000 0.288 57 G C -0.260 174.694 174.900 0.091 0.000 1.182 57 G CA -0.541 44.611 45.100 0.088 0.000 0.894 57 G HN 0.979 nan 8.290 nan 0.000 0.521 58 N N 0.610 119.347 118.700 0.062 0.000 2.895 58 N HA 0.222 4.961 4.740 -0.001 0.000 0.277 58 N C -0.898 174.664 175.510 0.087 0.000 1.185 58 N CA -0.517 52.567 53.050 0.057 0.000 1.106 58 N CB -0.189 38.315 38.487 0.027 0.000 1.422 58 N HN 0.590 nan 8.380 nan 0.000 0.521 59 D N -0.216 120.243 120.400 0.098 0.000 2.643 59 D HA 0.365 5.004 4.640 -0.001 0.000 0.283 59 D C -2.349 173.982 176.300 0.051 0.000 1.242 59 D CA -1.388 52.650 54.000 0.064 0.000 0.863 59 D CB 0.533 41.379 40.800 0.076 0.000 1.382 59 D HN -0.107 nan 8.370 nan 0.000 0.444 60 P HA -0.116 nan 4.420 nan 0.000 0.216 60 P C 0.985 178.429 177.300 0.240 0.000 1.150 60 P CA 1.142 64.267 63.100 0.041 0.000 0.843 60 P CB -0.018 31.628 31.700 -0.089 0.000 0.787 61 F N -0.500 119.452 119.950 0.003 0.000 2.206 61 F HA 0.050 4.577 4.527 -0.001 0.000 0.298 61 F C 2.516 178.382 175.800 0.109 0.000 1.090 61 F CA 1.173 59.189 58.000 0.027 0.000 1.323 61 F CB -1.842 37.135 39.000 -0.038 0.000 1.028 61 F HN -0.054 nan 8.300 nan 0.000 0.492 62 G N -0.222 108.743 108.800 0.275 0.000 2.418 62 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 62 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 62 G C 1.607 176.603 174.900 0.160 0.000 1.158 62 G CA 0.636 45.848 45.100 0.187 0.000 0.771 62 G HN 0.352 nan 8.290 nan 0.000 0.545 63 E N -0.586 119.710 120.200 0.161 0.000 2.077 63 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 63 E C 2.083 178.775 176.600 0.154 0.000 0.989 63 E CA 1.028 57.507 56.400 0.130 0.000 0.800 63 E CB -0.317 29.453 29.700 0.117 0.000 0.746 63 E HN 0.562 nan 8.360 nan 0.000 0.452 64 Y N 1.852 122.196 120.300 0.074 0.000 2.114 64 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 64 Y C 1.931 177.847 175.900 0.027 0.000 1.165 64 Y CA 1.558 59.682 58.100 0.040 0.000 1.148 64 Y CB -0.293 38.179 38.460 0.021 0.000 0.972 64 Y HN -0.061 nan 8.280 nan 0.000 0.504 65 L N -0.341 120.900 121.223 0.031 0.000 2.017 65 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 65 L C 2.534 179.383 176.870 -0.034 0.000 1.073 65 L CA 1.697 56.497 54.840 -0.067 0.000 0.745 65 L CB -0.654 41.445 42.059 0.066 0.000 0.894 65 L HN 0.282 nan 8.230 nan 0.000 0.432 66 I N -0.309 120.269 120.570 0.013 0.000 2.226 66 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 66 I C 2.530 178.643 176.117 -0.006 0.000 1.100 66 I CA 1.327 62.636 61.300 0.014 0.000 1.374 66 I CB -0.239 37.778 38.000 0.028 0.000 1.057 66 I HN 0.307 nan 8.210 nan 0.000 0.413 67 E N 0.394 120.579 120.200 -0.025 0.000 2.051 67 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 67 E C 2.144 178.709 176.600 -0.058 0.000 0.991 67 E CA 1.064 57.444 56.400 -0.034 0.000 0.799 67 E CB 0.095 29.781 29.700 -0.023 0.000 0.748 67 E HN 0.377 nan 8.360 nan 0.000 0.449 68 E N 0.479 120.590 120.200 -0.149 0.000 2.072 68 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 68 E C 2.274 178.975 176.600 0.168 0.000 0.985 68 E CA 0.642 57.007 56.400 -0.059 0.000 0.801 68 E CB -0.191 29.326 29.700 -0.305 0.000 0.750 68 E HN 0.318 nan 8.360 nan 0.000 0.452 69 L N 0.696 122.004 121.223 0.142 0.000 2.083 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 69 L C 2.661 179.519 176.870 -0.020 0.000 1.083 69 L CA 1.040 55.904 54.840 0.040 0.000 0.752 69 L CB -0.375 41.689 42.059 0.009 0.000 0.899 69 L HN 0.084 nan 8.230 nan 0.000 0.433 70 S N -0.050 115.648 115.700 -0.003 0.000 2.382 70 S HA -0.192 4.277 4.470 -0.001 0.000 0.228 70 S C 1.947 176.544 174.600 -0.006 0.000 1.027 70 S CA 1.323 59.516 58.200 -0.011 0.000 0.991 70 S CB -0.037 63.161 63.200 -0.004 0.000 0.823 70 S HN 0.338 nan 8.310 nan 0.000 0.469 71 K N 0.384 120.791 120.400 0.012 0.000 2.283 71 K HA 0.019 4.339 4.320 -0.001 0.000 0.202 71 K C 1.451 178.058 176.600 0.012 0.000 1.048 71 K CA 0.937 57.237 56.287 0.021 0.000 0.948 71 K CB 0.016 32.541 32.500 0.041 0.000 0.742 71 K HN 0.327 nan 8.250 nan 0.000 0.458 72 E N 0.530 120.723 120.200 -0.012 0.000 2.479 72 E HA 0.018 4.368 4.350 -0.001 0.000 0.193 72 E C -0.241 176.309 176.600 -0.083 0.000 1.049 72 E CA 0.034 56.394 56.400 -0.067 0.000 0.870 72 E CB 0.175 29.761 29.700 -0.191 0.000 0.944 72 E HN 0.229 nan 8.360 nan 0.000 0.492 73 N N -0.135 118.532 118.700 -0.056 0.000 2.782 73 N HA -0.150 4.590 4.740 -0.001 0.000 0.251 73 N C -0.335 175.134 175.510 -0.068 0.000 1.101 73 N CA 0.494 53.513 53.050 -0.051 0.000 0.764 73 N CB -1.690 36.772 38.487 -0.043 0.000 1.122 73 N HN -0.006 nan 8.380 nan 0.000 0.561 74 V N 1.342 121.201 119.914 -0.092 0.000 2.530 74 V HA 0.076 4.196 4.120 -0.001 0.000 0.282 74 V C 0.809 176.863 176.094 -0.066 0.000 1.048 74 V CA -0.511 61.728 62.300 -0.101 0.000 0.997 74 V CB 1.527 33.258 31.823 -0.153 0.000 0.987 74 V HN 0.109 nan 8.190 nan 0.000 0.477 75 D N 3.750 124.117 120.400 -0.056 0.000 2.382 75 D HA 0.029 4.668 4.640 -0.001 0.000 0.259 75 D C 1.117 177.394 176.300 -0.038 0.000 1.224 75 D CA 0.405 54.381 54.000 -0.039 0.000 0.894 75 D CB 1.287 42.067 40.800 -0.034 0.000 1.127 75 D HN 0.745 nan 8.370 nan 0.000 0.487 76 T N 0.735 115.272 114.554 -0.028 0.000 3.092 76 T HA 0.154 4.503 4.350 -0.001 0.000 0.258 76 T C 1.538 176.228 174.700 -0.017 0.000 1.031 76 T CA -0.302 61.784 62.100 -0.022 0.000 0.925 76 T CB -0.000 68.860 68.868 -0.013 0.000 1.036 76 T HN 0.311 nan 8.240 nan 0.000 0.544 77 R N 1.089 121.578 120.500 -0.018 0.000 2.127 77 R HA 0.028 4.367 4.340 -0.001 0.000 0.238 77 R C 2.511 178.797 176.300 -0.023 0.000 1.134 77 R CA 1.394 57.485 56.100 -0.015 0.000 0.975 77 R CB -0.612 29.680 30.300 -0.012 0.000 0.865 77 R HN 0.496 nan 8.270 nan 0.000 0.447 78 G N 0.662 109.442 108.800 -0.033 0.000 2.956 78 G HA2 0.041 4.000 3.960 -0.001 0.000 0.207 78 G HA3 0.041 4.000 3.960 -0.001 0.000 0.207 78 G C 0.398 175.271 174.900 -0.044 0.000 1.162 78 G CA -0.135 44.935 45.100 -0.050 0.000 0.796 78 G HN 0.117 nan 8.290 nan 0.000 0.527 79 I N 1.624 122.179 120.570 -0.025 0.000 2.307 79 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 79 I C -0.141 175.974 176.117 -0.003 0.000 1.021 79 I CA -0.638 60.656 61.300 -0.011 0.000 1.224 79 I CB 1.681 39.682 38.000 0.001 0.000 1.376 79 I HN -0.267 nan 8.210 nan 0.000 0.470 80 V N 6.844 126.755 119.914 -0.004 0.000 2.904 80 V HA 0.304 4.423 4.120 -0.001 0.000 0.305 80 V C 0.352 176.455 176.094 0.015 0.000 1.067 80 V CA -0.792 61.509 62.300 0.001 0.000 1.044 80 V CB 1.522 33.340 31.823 -0.008 0.000 1.050 80 V HN 0.608 nan 8.190 nan 0.000 0.475 81 K N 1.991 122.399 120.400 0.015 0.000 2.206 81 K HA 0.367 4.687 4.320 -0.001 0.000 0.264 81 K C -0.866 175.740 176.600 0.010 0.000 0.967 81 K CA -0.654 55.645 56.287 0.021 0.000 0.844 81 K CB 1.579 34.092 32.500 0.023 0.000 1.099 81 K HN 0.627 nan 8.250 nan 0.000 0.441 82 D N 2.428 122.832 120.400 0.007 0.000 2.225 82 D HA 0.039 4.679 4.640 -0.001 0.000 0.248 82 D C 0.326 176.606 176.300 -0.034 0.000 1.096 82 D CA -0.066 53.926 54.000 -0.013 0.000 0.863 82 D CB 1.316 42.105 40.800 -0.018 0.000 1.156 82 D HN 0.396 nan 8.370 nan 0.000 0.450 83 E N 2.517 122.694 120.200 -0.038 0.000 2.371 83 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 83 E C 1.039 177.584 176.600 -0.092 0.000 1.012 83 E CA 0.618 56.988 56.400 -0.049 0.000 0.860 83 E CB 0.502 30.184 29.700 -0.030 0.000 0.811 83 E HN 0.407 nan 8.360 nan 0.000 0.502 84 K N 0.506 120.847 120.400 -0.099 0.000 2.159 84 K HA 0.103 4.422 4.320 -0.001 0.000 0.210 84 K C 0.771 177.239 176.600 -0.220 0.000 1.026 84 K CA 0.380 56.589 56.287 -0.130 0.000 0.959 84 K CB -0.064 32.389 32.500 -0.077 0.000 0.890 84 K HN -0.081 nan 8.250 nan 0.000 0.459 85 K N 2.327 122.633 120.400 -0.155 0.000 2.326 85 K HA 0.107 4.426 4.320 -0.001 0.000 0.275 85 K C 0.357 176.852 176.600 -0.176 0.000 1.018 85 K CA -0.016 56.182 56.287 -0.148 0.000 0.962 85 K CB 0.371 32.835 32.500 -0.059 0.000 0.953 85 K HN 0.187 nan 8.250 nan 0.000 0.475 86 H N 0.719 119.790 119.070 0.001 0.000 2.508 86 H HA 0.108 4.664 4.556 -0.000 0.000 0.358 86 H C 0.122 175.467 175.328 0.028 0.000 1.212 86 H CA -0.065 55.986 56.048 0.004 0.000 1.356 86 H CB 0.785 30.537 29.762 -0.017 0.000 1.525 86 H HN 0.415 nan 8.280 nan 0.000 0.578 87 T N 0.953 115.641 114.554 0.223 0.000 2.946 87 T HA 0.043 4.393 4.350 -0.001 0.000 0.312 87 T C 0.999 175.803 174.700 0.172 0.000 1.066 87 T CA 0.322 62.537 62.100 0.191 0.000 1.138 87 T CB 0.102 69.116 68.868 0.244 0.000 1.014 87 T HN 0.669 nan 8.240 nan 0.000 0.544 88 G N 2.069 110.981 108.800 0.187 0.000 2.432 88 G HA2 0.465 4.425 3.960 -0.001 0.000 0.239 88 G HA3 0.465 4.425 3.960 -0.001 0.000 0.239 88 G C -0.110 174.882 174.900 0.154 0.000 1.291 88 G CA -0.524 44.710 45.100 0.225 0.000 0.863 88 G HN 0.908 nan 8.290 nan 0.000 0.560 89 I N -0.828 119.811 120.570 0.116 0.000 2.802 89 I HA 0.814 4.984 4.170 -0.001 0.000 0.298 89 I C -1.358 174.757 176.117 -0.004 0.000 1.176 89 I CA -1.365 59.903 61.300 -0.054 0.000 1.025 89 I CB 2.487 40.368 38.000 -0.197 0.000 1.243 89 I HN 0.486 nan 8.210 nan 0.000 0.424 90 V N 5.301 125.113 119.914 -0.171 0.000 2.777 90 V HA 0.543 4.663 4.120 -0.001 0.000 0.306 90 V C -1.679 174.295 176.094 -0.199 0.000 1.112 90 V CA -0.297 61.988 62.300 -0.024 0.000 0.917 90 V CB 2.146 33.973 31.823 0.007 0.000 1.018 90 V HN 0.644 nan 8.190 nan 0.000 0.426 91 F N 6.425 126.451 119.950 0.127 0.000 2.410 91 F HA 0.704 5.230 4.527 -0.001 0.000 0.349 91 F C 0.333 176.264 175.800 0.219 0.000 1.117 91 F CA -0.356 57.685 58.000 0.068 0.000 1.104 91 F CB 1.873 40.850 39.000 -0.040 0.000 1.122 91 F HN 0.517 nan 8.300 nan 0.000 0.483 92 V N 1.152 121.291 119.914 0.375 0.000 2.789 92 V HA 0.699 4.819 4.120 -0.001 0.000 0.311 92 V C -1.095 175.181 176.094 0.304 0.000 1.073 92 V CA -0.895 61.605 62.300 0.334 0.000 0.921 92 V CB 1.855 33.802 31.823 0.207 0.000 1.009 92 V HN 0.621 nan 8.190 nan 0.000 0.426 93 Q N 2.882 122.832 119.800 0.250 0.000 2.454 93 Q HA 0.584 4.924 4.340 -0.001 0.000 0.255 93 Q C -0.283 175.797 176.000 0.132 0.000 1.034 93 Q CA -0.246 55.658 55.803 0.169 0.000 0.736 93 Q CB 1.221 30.044 28.738 0.141 0.000 1.210 93 Q HN 0.897 nan 8.270 nan 0.000 0.500 94 L N 1.604 122.888 121.223 0.102 0.000 2.341 94 L HA 0.143 4.482 4.340 -0.001 0.000 0.214 94 L C 0.577 177.479 176.870 0.052 0.000 1.115 94 L CA 0.504 55.390 54.840 0.076 0.000 0.820 94 L CB -0.012 42.078 42.059 0.053 0.000 0.944 94 L HN 0.373 nan 8.230 nan 0.000 0.452 95 K N 0.183 120.609 120.400 0.043 0.000 2.120 95 K HA 0.489 4.809 4.320 -0.001 0.000 0.245 95 K C 0.401 177.017 176.600 0.027 0.000 1.024 95 K CA 0.243 56.546 56.287 0.027 0.000 0.906 95 K CB 0.391 32.901 32.500 0.016 0.000 1.051 95 K HN 0.064 nan 8.250 nan 0.000 0.491 96 G N -0.511 108.300 108.800 0.017 0.000 2.733 96 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.686 96 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.686 96 G C -0.285 174.624 174.900 0.016 0.000 1.373 96 G CA -0.480 44.629 45.100 0.015 0.000 0.838 96 G HN 0.689 nan 8.290 nan 0.000 0.588 97 A N 0.279 123.106 122.820 0.012 0.000 3.029 97 A HA 0.674 4.993 4.320 -0.001 0.000 0.251 97 A C 1.146 178.738 177.584 0.012 0.000 1.749 97 A CA 1.403 53.447 52.037 0.011 0.000 1.386 97 A CB -0.624 18.380 19.000 0.007 0.000 1.043 97 A HN 2.431 nan 8.150 nan 0.000 0.638 98 S N 0.014 115.725 115.700 0.018 0.000 3.843 98 S HA 0.176 4.646 4.470 -0.001 0.000 0.102 98 S C -3.027 171.590 174.600 0.029 0.000 0.854 98 S CA -1.015 57.196 58.200 0.018 0.000 0.817 98 S CB -0.700 62.506 63.200 0.009 0.000 1.195 98 S HN 0.330 nan 8.310 nan 0.000 0.694 99 P HA 0.397 nan 4.420 nan 0.000 0.269 99 P C -0.531 176.816 177.300 0.079 0.000 1.211 99 P CA 0.213 63.360 63.100 0.078 0.000 0.781 99 P CB 0.569 32.328 31.700 0.099 0.000 0.877 100 S N 0.230 116.000 115.700 0.116 0.000 2.588 100 S HA 0.858 5.328 4.470 -0.001 0.000 0.269 100 S C -1.196 173.521 174.600 0.195 0.000 1.157 100 S CA -0.837 57.389 58.200 0.043 0.000 0.824 100 S CB 1.323 64.516 63.200 -0.011 0.000 1.126 100 S HN 0.435 nan 8.310 nan 0.000 0.464 101 F N -0.984 119.026 119.950 0.100 0.000 2.741 101 F HA 0.874 5.401 4.527 -0.001 0.000 0.313 101 F C -2.134 173.749 175.800 0.139 0.000 1.153 101 F CA -1.351 56.731 58.000 0.136 0.000 0.931 101 F CB 1.157 40.230 39.000 0.121 0.000 1.335 101 F HN 0.677 nan 8.300 nan 0.000 0.460 102 L N 3.191 124.712 121.223 0.497 0.000 2.415 102 L HA 0.630 4.969 4.340 -0.001 0.000 0.268 102 L C -1.860 175.311 176.870 0.502 0.000 0.984 102 L CA -0.665 54.395 54.840 0.368 0.000 0.853 102 L CB 1.381 43.614 42.059 0.289 0.000 1.215 102 L HN 0.876 nan 8.230 nan 0.000 0.419 103 L N 4.579 126.065 121.223 0.440 0.000 2.295 103 L HA 0.547 4.887 4.340 -0.001 0.000 0.285 103 L C -1.225 175.768 176.870 0.205 0.000 1.035 103 L CA -0.451 54.616 54.840 0.377 0.000 0.806 103 L CB 0.987 43.263 42.059 0.361 0.000 1.214 103 L HN 0.534 nan 8.230 nan 0.000 0.426 104 Y N 3.692 124.117 120.300 0.208 0.000 2.383 104 Y HA 0.157 4.707 4.550 0.000 0.000 0.344 104 Y C 0.998 176.994 175.900 0.159 0.000 0.986 104 Y CA -0.668 57.529 58.100 0.162 0.000 1.175 104 Y CB 0.812 39.358 38.460 0.144 0.000 1.152 104 Y HN 0.692 nan 8.280 nan 0.000 0.511 105 D N -0.086 120.421 120.400 0.179 0.000 2.327 105 D HA -0.092 4.548 4.640 -0.001 0.000 0.205 105 D C 0.098 176.489 176.300 0.151 0.000 0.989 105 D CA 0.406 54.535 54.000 0.216 0.000 0.873 105 D CB 0.074 40.872 40.800 -0.002 0.000 0.955 105 D HN 0.372 nan 8.370 nan 0.000 0.515 106 D N 1.325 121.779 120.400 0.091 0.000 2.619 106 D HA 0.181 4.821 4.640 -0.001 0.000 0.224 106 D C -0.134 176.199 176.300 0.056 0.000 1.133 106 D CA -0.288 53.743 54.000 0.052 0.000 1.017 106 D CB 0.169 40.993 40.800 0.041 0.000 1.077 106 D HN 0.071 nan 8.370 nan 0.000 0.503 107 V N -1.199 118.715 119.914 -0.001 0.000 3.158 107 V HA 0.763 4.882 4.120 -0.001 0.000 0.311 107 V C 1.514 177.516 176.094 -0.152 0.000 1.181 107 V CA -0.476 61.776 62.300 -0.079 0.000 1.054 107 V CB 0.977 32.712 31.823 -0.146 0.000 1.085 107 V HN 0.056 nan 8.190 nan 0.000 0.446 108 A N 0.700 123.464 122.820 -0.093 0.000 1.892 108 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 108 A C 1.853 179.411 177.584 -0.044 0.000 1.188 108 A CA 2.610 54.621 52.037 -0.042 0.000 0.631 108 A CB -1.253 17.763 19.000 0.026 0.000 0.822 108 A HN 1.693 nan 8.150 nan 0.000 0.447 109 Y N -3.257 117.013 120.300 -0.050 0.000 2.497 109 Y HA 0.067 4.617 4.550 -0.001 0.000 0.292 109 Y C 1.386 177.230 175.900 -0.093 0.000 1.137 109 Y CA 0.538 58.569 58.100 -0.115 0.000 1.285 109 Y CB -0.733 37.597 38.460 -0.216 0.000 0.991 109 Y HN 0.152 nan 8.280 nan 0.000 0.556 110 F N 0.676 120.470 119.950 -0.260 0.000 2.765 110 F HA 0.204 4.731 4.527 -0.001 0.000 0.302 110 F C 0.726 176.488 175.800 -0.064 0.000 1.111 110 F CA -0.836 57.092 58.000 -0.120 0.000 1.359 110 F CB -0.559 38.296 39.000 -0.242 0.000 1.097 110 F HN 0.148 nan 8.300 nan 0.000 0.577 114 L N 0.996 122.252 121.223 0.055 0.000 2.187 114 L HA -0.077 4.263 4.340 -0.001 0.000 0.213 114 L C 2.543 179.473 176.870 0.100 0.000 1.100 114 L CA 1.663 56.563 54.840 0.100 0.000 0.765 114 L CB -0.762 41.416 42.059 0.199 0.000 0.904 114 L HN 0.708 nan 8.230 nan 0.000 0.437 115 N N -0.351 118.395 118.700 0.077 0.000 2.309 115 N HA -0.167 4.573 4.740 -0.001 0.000 0.182 115 N C 1.006 176.527 175.510 0.019 0.000 1.018 115 N CA 0.879 53.971 53.050 0.071 0.000 0.876 115 N CB 0.022 38.540 38.487 0.052 0.000 0.972 115 N HN 0.349 nan 8.380 nan 0.000 0.434 116 D N 0.520 120.908 120.400 -0.021 0.000 2.347 116 D HA 0.003 4.643 4.640 -0.001 0.000 0.215 116 D C 0.330 176.549 176.300 -0.135 0.000 0.976 116 D CA 0.414 54.382 54.000 -0.054 0.000 0.884 116 D CB 0.295 41.071 40.800 -0.040 0.000 0.915 116 D HN 0.197 nan 8.370 nan 0.000 0.526 117 I N 2.133 122.556 120.570 -0.246 0.000 2.452 117 I HA -0.029 4.140 4.170 -0.001 0.000 0.287 117 I C 0.871 176.663 176.117 -0.542 0.000 1.079 117 I CA -0.184 60.805 61.300 -0.519 0.000 1.387 117 I CB 0.004 37.395 38.000 -1.014 0.000 1.404 117 I HN -0.176 nan 8.210 nan 0.000 0.522 118 N N 6.674 125.158 118.700 -0.360 0.000 2.555 118 N HA 0.010 4.750 4.740 -0.001 0.000 0.244 118 N C 0.717 176.113 175.510 -0.189 0.000 1.114 118 N CA -0.192 52.746 53.050 -0.187 0.000 0.963 118 N CB 0.287 38.716 38.487 -0.097 0.000 1.276 118 N HN 0.475 nan 8.380 nan 0.000 0.510 119 W N 1.901 123.200 121.300 -0.002 0.000 2.374 119 W HA -0.098 4.562 4.660 -0.000 0.000 0.288 119 W C 1.700 178.216 176.519 -0.005 0.000 1.218 119 W CA 0.067 57.409 57.345 -0.005 0.000 1.245 119 W CB 0.200 29.657 29.460 -0.005 0.000 1.126 119 W HN 0.431 nan 8.180 nan 0.000 0.545 120 D N 0.425 120.941 120.400 0.194 0.000 2.104 120 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 120 D C 2.054 178.397 176.300 0.073 0.000 0.994 120 D CA 1.579 55.648 54.000 0.114 0.000 0.830 120 D CB -0.613 40.232 40.800 0.075 0.000 0.959 120 D HN 0.199 nan 8.370 nan 0.000 0.452 121 I N 1.097 121.690 120.570 0.038 0.000 2.179 121 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 121 I C 2.671 178.797 176.117 0.016 0.000 1.088 121 I CA 0.861 62.167 61.300 0.010 0.000 1.357 121 I CB -0.382 37.605 38.000 -0.022 0.000 1.051 121 I HN -0.049 nan 8.210 nan 0.000 0.409 122 V N -1.259 118.664 119.914 0.016 0.000 2.427 122 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 122 V C 1.985 178.128 176.094 0.082 0.000 1.051 122 V CA 1.659 63.978 62.300 0.031 0.000 1.048 122 V CB -0.929 30.895 31.823 0.002 0.000 0.666 122 V HN 0.424 nan 8.190 nan 0.000 0.456 123 E N 0.527 120.800 120.200 0.121 0.000 2.208 123 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 123 E C 2.190 178.826 176.600 0.060 0.000 0.988 123 E CA 1.061 57.524 56.400 0.104 0.000 0.828 123 E CB -0.097 29.673 29.700 0.117 0.000 0.763 123 E HN 0.858 nan 8.360 nan 0.000 0.478 124 E N 1.162 121.392 120.200 0.049 0.000 2.418 124 E HA -0.028 4.322 4.350 -0.001 0.000 0.197 124 E C 0.128 176.741 176.600 0.021 0.000 1.026 124 E CA 0.012 56.430 56.400 0.030 0.000 0.862 124 E CB 0.191 29.905 29.700 0.024 0.000 0.799 124 E HN 0.088 nan 8.360 nan 0.000 0.518 125 A N 1.075 123.910 122.820 0.025 0.000 2.354 125 A HA 0.190 4.510 4.320 -0.001 0.000 0.269 125 A C 0.688 178.284 177.584 0.021 0.000 1.109 125 A CA -0.551 51.497 52.037 0.018 0.000 0.800 125 A CB 0.790 19.801 19.000 0.019 0.000 1.045 125 A HN 0.038 nan 8.150 nan 0.000 0.489 126 K N 0.978 121.387 120.400 0.014 0.000 2.262 126 K HA 0.255 4.575 4.320 -0.001 0.000 0.200 126 K C -0.054 176.559 176.600 0.020 0.000 1.049 126 K CA 1.068 57.363 56.287 0.014 0.000 0.979 126 K CB 0.011 32.514 32.500 0.005 0.000 0.773 126 K HN 0.718 nan 8.250 nan 0.000 0.474 127 I N 0.927 121.510 120.570 0.022 0.000 2.569 127 I HA 0.181 4.350 4.170 -0.001 0.000 0.290 127 I C -1.083 175.061 176.117 0.045 0.000 1.088 127 I CA -0.971 60.349 61.300 0.035 0.000 1.047 127 I CB 2.757 40.771 38.000 0.024 0.000 1.237 127 I HN -0.399 nan 8.210 nan 0.000 0.421 128 V N 4.659 124.617 119.914 0.072 0.000 2.409 128 V HA 0.367 4.487 4.120 -0.001 0.000 0.291 128 V C -0.447 175.747 176.094 0.166 0.000 1.020 128 V CA -0.661 61.693 62.300 0.089 0.000 0.848 128 V CB 1.794 33.658 31.823 0.069 0.000 0.990 128 V HN 0.750 nan 8.190 nan 0.000 0.430 129 N N 4.797 123.592 118.700 0.159 0.000 2.400 129 N HA 0.715 5.455 4.740 -0.001 0.000 0.288 129 N C -0.927 174.770 175.510 0.311 0.000 1.024 129 N CA -0.505 52.667 53.050 0.204 0.000 0.894 129 N CB 1.269 39.804 38.487 0.080 0.000 1.173 129 N HN 0.574 nan 8.380 nan 0.000 0.487 130 F N 0.244 120.267 119.950 0.121 0.000 2.643 130 F HA 0.921 5.447 4.527 -0.001 0.000 0.314 130 F C -0.080 175.834 175.800 0.189 0.000 1.096 130 F CA -1.050 57.042 58.000 0.153 0.000 0.953 130 F CB 1.165 40.280 39.000 0.191 0.000 1.345 130 F HN 0.460 nan 8.300 nan 0.000 0.468 131 G N -0.147 108.670 108.800 0.027 0.000 2.730 131 G HA2 0.411 4.370 3.960 -0.001 0.000 0.289 131 G HA3 0.411 4.370 3.960 -0.001 0.000 0.289 131 G C -0.062 174.894 174.900 0.093 0.000 1.341 131 G CA -0.425 44.508 45.100 -0.279 0.000 0.932 131 G HN 1.108 nan 8.290 nan 0.000 0.481 132 S N -0.958 114.740 115.700 -0.003 0.000 2.453 132 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 132 S C 2.196 177.058 174.600 0.437 0.000 1.005 132 S CA 1.412 59.841 58.200 0.382 0.000 0.949 132 S CB -0.140 63.260 63.200 0.334 0.000 0.774 132 S HN 0.326 nan 8.310 nan 0.000 0.510 133 V N 1.850 121.922 119.914 0.262 0.000 2.287 133 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 133 V C 2.426 178.735 176.094 0.359 0.000 1.053 133 V CA 1.939 64.400 62.300 0.267 0.000 1.027 133 V CB -0.787 31.087 31.823 0.086 0.000 0.646 133 V HN 0.581 nan 8.190 nan 0.000 0.447 134 I N -0.334 120.410 120.570 0.290 0.000 2.423 134 I HA -0.204 3.966 4.170 -0.001 0.000 0.254 134 I C 1.881 178.280 176.117 0.470 0.000 1.151 134 I CA 1.614 63.130 61.300 0.360 0.000 1.421 134 I CB -0.276 37.869 38.000 0.242 0.000 1.079 134 I HN 0.224 nan 8.210 nan 0.000 0.431 135 L N -0.017 121.469 121.223 0.438 0.000 2.478 135 L HA 0.022 4.361 4.340 -0.001 0.000 0.223 135 L C 2.471 179.423 176.870 0.136 0.000 1.140 135 L CA 0.674 55.759 54.840 0.408 0.000 0.842 135 L CB -0.888 41.529 42.059 0.596 0.000 0.953 135 L HN 0.263 nan 8.230 nan 0.000 0.452 136 A N -0.130 122.601 122.820 -0.149 0.000 2.070 136 A HA -0.040 4.279 4.320 -0.001 0.000 0.220 136 A C 1.082 178.195 177.584 -0.786 0.000 1.159 136 A CA 1.071 52.496 52.037 -1.020 0.000 0.656 136 A CB -0.109 18.391 19.000 -0.833 0.000 0.800 136 A HN 0.235 nan 8.150 nan 0.000 0.453 137 R N -0.920 119.260 120.500 -0.534 0.000 2.698 137 R HA 0.375 4.715 4.340 -0.001 0.000 0.275 137 R C -1.506 174.698 176.300 -0.161 0.000 1.001 137 R CA -0.564 55.228 56.100 -0.514 0.000 0.896 137 R CB 0.863 30.538 30.300 -1.042 0.000 1.218 137 R HN 0.352 nan 8.270 nan 0.000 0.462 138 N N 1.885 120.517 118.700 -0.114 0.000 2.495 138 N HA 0.285 5.025 4.740 -0.001 0.000 0.280 138 N C -1.444 174.061 175.510 -0.008 0.000 1.168 138 N CA -1.357 51.684 53.050 -0.016 0.000 0.978 138 N CB 1.353 39.834 38.487 -0.010 0.000 1.191 138 N HN 0.286 nan 8.380 nan 0.000 0.497 139 P HA 0.038 nan 4.420 nan 0.000 0.241 139 P C 0.537 177.884 177.300 0.079 0.000 1.191 139 P CA 0.643 63.772 63.100 0.047 0.000 0.771 139 P CB 0.406 32.130 31.700 0.040 0.000 0.929 140 S N 0.683 116.457 115.700 0.122 0.000 2.374 140 S HA -0.193 4.277 4.470 -0.001 0.000 0.227 140 S C 2.110 176.804 174.600 0.156 0.000 1.037 140 S CA 1.469 59.767 58.200 0.162 0.000 1.024 140 S CB -0.642 62.727 63.200 0.283 0.000 0.861 140 S HN 0.249 nan 8.310 nan 0.000 0.456 141 R N 1.530 122.124 120.500 0.157 0.000 2.080 141 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 141 R C 2.416 178.789 176.300 0.122 0.000 1.137 141 R CA 2.055 58.253 56.100 0.163 0.000 0.943 141 R CB -0.436 29.952 30.300 0.147 0.000 0.846 141 R HN 0.682 nan 8.270 nan 0.000 0.431 142 E N -0.622 119.634 120.200 0.092 0.000 2.077 142 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 142 E C 1.669 178.309 176.600 0.067 0.000 0.989 142 E CA 1.772 58.216 56.400 0.073 0.000 0.800 142 E CB -0.525 29.211 29.700 0.061 0.000 0.746 142 E HN 0.270 nan 8.360 nan 0.000 0.452 143 T N 1.502 116.095 114.554 0.066 0.000 2.684 143 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 143 T C 1.267 175.982 174.700 0.025 0.000 1.036 143 T CA 1.186 63.317 62.100 0.051 0.000 1.148 143 T CB -0.212 68.678 68.868 0.038 0.000 0.863 143 T HN -0.000 nan 8.240 nan 0.000 0.436 147 V N 2.740 122.716 119.914 0.104 0.000 2.343 147 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 147 V C 2.138 178.263 176.094 0.053 0.000 1.051 147 V CA 1.682 64.072 62.300 0.150 0.000 1.036 147 V CB -0.340 31.440 31.823 -0.072 0.000 0.654 147 V HN 0.269 nan 8.190 nan 0.000 0.451 148 I N -0.016 120.482 120.570 -0.120 0.000 2.226 148 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 148 I C 2.389 178.463 176.117 -0.072 0.000 1.100 148 I CA 1.672 62.856 61.300 -0.193 0.000 1.374 148 I CB -1.114 36.589 38.000 -0.495 0.000 1.057 148 I HN 0.383 nan 8.210 nan 0.000 0.413 149 K N 0.558 120.932 120.400 -0.043 0.000 2.097 149 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 149 K C 2.131 178.734 176.600 0.006 0.000 1.050 149 K CA 1.000 57.279 56.287 -0.014 0.000 0.938 149 K CB -0.091 32.404 32.500 -0.008 0.000 0.718 149 K HN 0.194 nan 8.250 nan 0.000 0.442 150 K N 1.529 121.949 120.400 0.034 0.000 2.217 150 K HA -0.070 4.249 4.320 -0.001 0.000 0.202 150 K C 1.797 178.415 176.600 0.030 0.000 1.051 150 K CA 1.003 57.300 56.287 0.016 0.000 0.952 150 K CB 0.147 32.646 32.500 -0.002 0.000 0.736 150 K HN 0.274 nan 8.250 nan 0.000 0.453 151 I N -2.754 117.856 120.570 0.066 0.000 3.956 151 I HA 0.133 4.302 4.170 -0.001 0.000 0.333 151 I C 1.459 177.598 176.117 0.036 0.000 1.302 151 I CA -0.073 61.264 61.300 0.062 0.000 1.122 151 I CB 0.149 38.206 38.000 0.095 0.000 1.013 151 I HN -0.152 nan 8.210 nan 0.000 0.405 152 K N 2.423 122.837 120.400 0.023 0.000 2.442 152 K HA -0.045 4.275 4.320 -0.001 0.000 0.199 152 K C 1.678 178.291 176.600 0.021 0.000 1.044 152 K CA 1.523 57.823 56.287 0.022 0.000 0.941 152 K CB -0.275 32.234 32.500 0.014 0.000 0.759 152 K HN 0.516 nan 8.250 nan 0.000 0.472 153 G N -1.101 107.708 108.800 0.016 0.000 3.126 153 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.224 153 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.224 153 G C 0.433 175.341 174.900 0.013 0.000 1.142 153 G CA 0.198 45.305 45.100 0.012 0.000 0.759 153 G HN 0.324 nan 8.290 nan 0.000 0.550 154 S N -1.011 114.700 115.700 0.019 0.000 3.021 154 S HA 0.586 5.056 4.470 -0.001 0.000 0.252 154 S C -0.137 174.477 174.600 0.024 0.000 0.996 154 S CA -0.363 57.848 58.200 0.018 0.000 1.084 154 S CB 0.644 63.854 63.200 0.016 0.000 1.021 154 S HN -0.010 nan 8.310 nan 0.000 0.566 155 S N 0.992 116.709 115.700 0.028 0.000 2.548 155 S HA 0.467 4.937 4.470 -0.001 0.000 0.278 155 S C -0.852 173.772 174.600 0.040 0.000 1.150 155 S CA -0.776 57.444 58.200 0.034 0.000 0.907 155 S CB 1.197 64.421 63.200 0.041 0.000 1.108 155 S HN 0.443 nan 8.310 nan 0.000 0.459 156 L N 2.995 124.243 121.223 0.041 0.000 2.397 156 L HA 0.447 4.787 4.340 -0.001 0.000 0.271 156 L C -0.570 176.346 176.870 0.077 0.000 1.148 156 L CA -0.486 54.385 54.840 0.051 0.000 0.825 156 L CB 0.313 42.397 42.059 0.041 0.000 1.117 156 L HN 0.464 nan 8.230 nan 0.000 0.456 157 I N 2.604 123.235 120.570 0.102 0.000 2.378 157 I HA 0.460 4.630 4.170 -0.001 0.000 0.291 157 I C 0.239 176.474 176.117 0.197 0.000 0.992 157 I CA -0.356 61.045 61.300 0.168 0.000 1.154 157 I CB 1.363 39.473 38.000 0.183 0.000 1.315 157 I HN 0.559 nan 8.210 nan 0.000 0.448 158 A N 6.797 129.756 122.820 0.232 0.000 2.342 158 A HA 0.798 5.117 4.320 -0.001 0.000 0.323 158 A C -1.405 176.308 177.584 0.214 0.000 1.125 158 A CA -0.432 51.711 52.037 0.177 0.000 0.785 158 A CB 1.380 20.437 19.000 0.095 0.000 1.221 158 A HN 0.508 nan 8.150 nan 0.000 0.463 159 F N 2.162 122.050 119.950 -0.104 0.000 2.557 159 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 159 F C -1.121 174.543 175.800 -0.227 0.000 1.141 159 F CA -0.856 56.929 58.000 -0.359 0.000 0.922 159 F CB 1.886 40.595 39.000 -0.486 0.000 1.194 159 F HN 0.535 nan 8.300 nan 0.000 0.443 160 D N 5.169 125.067 120.400 -0.836 0.000 2.329 160 D HA 0.237 4.877 4.640 -0.001 0.000 0.232 160 D C 0.923 176.589 176.300 -1.057 0.000 1.088 160 D CA -0.127 53.483 54.000 -0.651 0.000 0.835 160 D CB 1.960 42.536 40.800 -0.373 0.000 1.078 160 D HN 0.405 nan 8.370 nan 0.000 0.495 161 V N 4.037 123.516 119.914 -0.724 0.000 2.380 161 V HA -0.280 3.840 4.120 -0.001 0.000 0.251 161 V C 1.168 177.063 176.094 -0.333 0.000 1.063 161 V CA 1.393 63.387 62.300 -0.511 0.000 1.055 161 V CB -1.193 30.544 31.823 -0.144 0.000 0.657 161 V HN 0.823 nan 8.190 nan 0.000 0.455 162 N N 0.477 119.023 118.700 -0.257 0.000 2.777 162 N HA -0.234 4.506 4.740 -0.001 0.000 0.290 162 N C -0.707 174.765 175.510 -0.063 0.000 1.040 162 N CA 0.318 53.278 53.050 -0.150 0.000 0.819 162 N CB -0.940 37.446 38.487 -0.168 0.000 0.952 162 N HN 0.439 nan 8.380 nan 0.000 0.584 163 L N 2.474 123.667 121.223 -0.050 0.000 2.319 163 L HA 0.366 4.705 4.340 -0.001 0.000 0.280 163 L C 0.204 177.100 176.870 0.043 0.000 1.099 163 L CA 0.008 54.841 54.840 -0.012 0.000 0.828 163 L CB 0.536 42.530 42.059 -0.108 0.000 1.150 163 L HN 0.203 nan 8.230 nan 0.000 0.442 164 R N 6.365 126.969 120.500 0.174 0.000 2.443 164 R HA 0.232 4.572 4.340 -0.001 0.000 0.287 164 R C 0.786 177.289 176.300 0.338 0.000 1.425 164 R CA -0.378 55.871 56.100 0.249 0.000 1.300 164 R CB 0.752 31.218 30.300 0.277 0.000 1.129 164 R HN 0.824 nan 8.270 nan 0.000 0.577 165 L N 0.658 121.991 121.223 0.184 0.000 2.051 165 L HA -0.295 4.044 4.340 -0.001 0.000 0.214 165 L C 1.331 178.353 176.870 0.255 0.000 1.076 165 L CA 1.582 56.533 54.840 0.185 0.000 0.758 165 L CB -0.142 41.934 42.059 0.028 0.000 0.890 165 L HN 0.400 nan 8.230 nan 0.000 0.433 166 D N 0.272 120.788 120.400 0.194 0.000 2.158 166 D HA -0.206 4.434 4.640 -0.001 0.000 0.197 166 D C 2.265 178.658 176.300 0.155 0.000 0.995 166 D CA 1.291 55.373 54.000 0.137 0.000 0.846 166 D CB -0.226 40.612 40.800 0.064 0.000 0.941 166 D HN 0.387 nan 8.370 nan 0.000 0.456 167 L N -1.167 120.179 121.223 0.205 0.000 2.362 167 L HA -0.101 4.239 4.340 -0.001 0.000 0.219 167 L C 1.178 177.906 176.870 -0.236 0.000 1.134 167 L CA 0.641 55.475 54.840 -0.011 0.000 0.807 167 L CB -0.260 41.773 42.059 -0.044 0.000 0.927 167 L HN 0.130 nan 8.230 nan 0.000 0.447 168 W N -0.063 121.275 121.300 0.063 0.000 2.846 168 W HA 0.194 4.854 4.660 -0.000 0.000 0.391 168 W C 0.989 177.530 176.519 0.037 0.000 1.011 168 W CA -0.858 56.516 57.345 0.047 0.000 1.832 168 W CB 0.014 29.513 29.460 0.065 0.000 1.151 168 W HN -0.021 nan 8.180 nan 0.000 0.582 169 R N 0.491 121.099 120.500 0.180 0.000 2.538 169 R HA 0.398 4.738 4.340 -0.001 0.000 0.282 169 R C 1.234 177.590 176.300 0.094 0.000 1.009 169 R CA 1.214 57.386 56.100 0.120 0.000 1.063 169 R CB 0.204 30.544 30.300 0.066 0.000 0.945 169 R HN 0.229 nan 8.270 nan 0.000 0.414 170 G N 2.397 111.252 108.800 0.092 0.000 2.225 170 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.254 170 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.254 170 G C 0.352 175.309 174.900 0.094 0.000 0.988 170 G CA 0.553 45.696 45.100 0.071 0.000 0.625 170 G HN 0.816 nan 8.290 nan 0.000 0.527 171 Q N -0.607 119.286 119.800 0.154 0.000 2.088 171 Q HA 0.554 4.894 4.340 -0.001 0.000 0.270 171 Q C 0.963 177.110 176.000 0.246 0.000 0.854 171 Q CA 0.274 56.194 55.803 0.195 0.000 1.104 171 Q CB 0.417 29.289 28.738 0.223 0.000 1.251 171 Q HN 0.218 nan 8.270 nan 0.000 0.436 172 E N 1.677 121.987 120.200 0.183 0.000 2.097 172 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 172 E C 1.469 178.112 176.600 0.072 0.000 1.000 172 E CA 1.789 58.269 56.400 0.133 0.000 0.804 172 E CB 0.107 29.873 29.700 0.110 0.000 0.740 172 E HN 0.423 nan 8.360 nan 0.000 0.454 173 E N 0.746 120.991 120.200 0.074 0.000 2.021 173 E HA -0.177 4.172 4.350 -0.001 0.000 0.200 173 E C 1.169 177.797 176.600 0.047 0.000 1.015 173 E CA 0.968 57.396 56.400 0.047 0.000 0.824 173 E CB -0.412 29.318 29.700 0.050 0.000 0.762 173 E HN 0.208 nan 8.360 nan 0.000 0.454 177 K N 1.711 122.082 120.400 -0.048 0.000 2.025 177 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 177 K C 1.990 178.585 176.600 -0.008 0.000 1.049 177 K CA 2.065 58.344 56.287 -0.013 0.000 0.933 177 K CB -0.018 32.492 32.500 0.017 0.000 0.714 177 K HN 0.374 nan 8.250 nan 0.000 0.438 178 V N -0.328 119.586 119.914 -0.000 0.000 2.453 178 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 178 V C 2.034 178.126 176.094 -0.004 0.000 1.048 178 V CA 1.246 63.572 62.300 0.044 0.000 1.049 178 V CB -0.694 31.233 31.823 0.173 0.000 0.672 178 V HN 0.183 nan 8.190 nan 0.000 0.457 179 L N 0.158 121.347 121.223 -0.057 0.000 2.046 179 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 179 L C 2.888 179.727 176.870 -0.051 0.000 1.077 179 L CA 2.388 57.212 54.840 -0.026 0.000 0.747 179 L CB -0.553 41.492 42.059 -0.023 0.000 0.896 179 L HN 0.480 nan 8.230 nan 0.000 0.432 180 E N 0.247 120.424 120.200 -0.039 0.000 2.051 180 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 180 E C 2.000 178.575 176.600 -0.043 0.000 0.991 180 E CA 1.322 57.705 56.400 -0.029 0.000 0.799 180 E CB 0.115 29.803 29.700 -0.020 0.000 0.748 180 E HN 0.462 nan 8.360 nan 0.000 0.449 181 E N 0.020 120.197 120.200 -0.038 0.000 2.038 181 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 181 E C 2.296 178.855 176.600 -0.068 0.000 1.000 181 E CA 1.389 57.770 56.400 -0.031 0.000 0.803 181 E CB -0.071 29.626 29.700 -0.006 0.000 0.750 181 E HN 0.124 nan 8.360 nan 0.000 0.448 182 S N 0.954 116.567 115.700 -0.145 0.000 2.353 182 S HA -0.184 4.286 4.470 -0.001 0.000 0.222 182 S C 2.083 176.455 174.600 -0.380 0.000 1.035 182 S CA 1.052 59.058 58.200 -0.325 0.000 1.025 182 S CB -0.295 62.356 63.200 -0.915 0.000 0.902 182 S HN 0.201 nan 8.310 nan 0.000 0.440 183 I N 1.344 121.728 120.570 -0.310 0.000 2.208 183 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 183 I C 2.341 178.444 176.117 -0.023 0.000 1.097 183 I CA 1.334 62.579 61.300 -0.091 0.000 1.363 183 I CB -0.294 37.714 38.000 0.014 0.000 1.051 183 I HN 0.240 nan 8.210 nan 0.000 0.413 184 K N 0.487 120.871 120.400 -0.026 0.000 2.211 184 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 184 K C 1.916 178.524 176.600 0.013 0.000 1.050 184 K CA 1.064 57.351 56.287 0.001 0.000 0.945 184 K CB -0.067 32.431 32.500 -0.003 0.000 0.732 184 K HN 0.321 nan 8.250 nan 0.000 0.451 185 L N 0.562 121.792 121.223 0.012 0.000 2.492 185 L HA 0.050 4.390 4.340 -0.001 0.000 0.223 185 L C 0.749 177.668 176.870 0.081 0.000 1.132 185 L CA -0.397 54.465 54.840 0.038 0.000 0.850 185 L CB 0.012 42.091 42.059 0.033 0.000 0.966 185 L HN 0.028 nan 8.230 nan 0.000 0.454 186 A N -0.439 122.435 122.820 0.089 0.000 2.301 186 A HA 0.189 4.509 4.320 -0.001 0.000 0.298 186 A C 0.452 178.096 177.584 0.099 0.000 1.185 186 A CA -0.540 51.577 52.037 0.134 0.000 0.830 186 A CB 0.409 19.511 19.000 0.170 0.000 1.112 186 A HN 0.109 nan 8.150 nan 0.000 0.508 187 D N 1.383 121.842 120.400 0.099 0.000 2.183 187 D HA 0.043 4.682 4.640 -0.001 0.000 0.205 187 D C 0.119 176.463 176.300 0.073 0.000 0.962 187 D CA 1.481 55.525 54.000 0.072 0.000 0.849 187 D CB 0.234 41.072 40.800 0.063 0.000 0.978 187 D HN 0.570 nan 8.370 nan 0.000 0.488 188 I N 1.471 122.094 120.570 0.088 0.000 2.389 188 I HA 0.196 4.366 4.170 -0.001 0.000 0.288 188 I C -0.683 175.492 176.117 0.098 0.000 0.999 188 I CA -0.605 60.741 61.300 0.077 0.000 1.129 188 I CB 2.582 40.615 38.000 0.056 0.000 1.288 188 I HN -0.377 nan 8.210 nan 0.000 0.444 189 V N 6.458 126.426 119.914 0.090 0.000 2.540 189 V HA 0.448 4.568 4.120 -0.001 0.000 0.302 189 V C -0.252 175.879 176.094 0.061 0.000 1.035 189 V CA -0.741 61.619 62.300 0.100 0.000 0.873 189 V CB 2.111 34.007 31.823 0.121 0.000 0.992 189 V HN 0.654 nan 8.190 nan 0.000 0.428 190 K N 3.551 123.959 120.400 0.013 0.000 2.345 190 K HA 0.888 5.208 4.320 -0.001 0.000 0.255 190 K C -0.915 175.651 176.600 -0.055 0.000 0.934 190 K CA -0.306 55.984 56.287 0.005 0.000 0.801 190 K CB 2.011 34.523 32.500 0.020 0.000 1.137 190 K HN 0.902 nan 8.250 nan 0.000 0.424 191 A N 1.724 124.520 122.820 -0.039 0.000 2.610 191 A HA 0.533 4.852 4.320 -0.001 0.000 0.291 191 A C -1.070 176.479 177.584 -0.059 0.000 1.086 191 A CA -0.761 51.242 52.037 -0.056 0.000 0.677 191 A CB 1.247 20.236 19.000 -0.019 0.000 1.278 191 A HN 0.781 nan 8.150 nan 0.000 0.414 192 S N -0.474 115.191 115.700 -0.059 0.000 2.672 192 S HA 0.404 4.873 4.470 -0.001 0.000 0.276 192 S C 0.852 175.436 174.600 -0.026 0.000 1.207 192 S CA 0.324 58.489 58.200 -0.059 0.000 1.002 192 S CB 1.010 64.174 63.200 -0.060 0.000 0.998 192 S HN 0.980 nan 8.310 nan 0.000 0.542 193 E N 0.688 120.875 120.200 -0.022 0.000 2.110 193 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 193 E C 1.189 177.796 176.600 0.013 0.000 0.988 193 E CA 1.458 57.856 56.400 -0.003 0.000 0.804 193 E CB -0.442 29.254 29.700 -0.007 0.000 0.745 193 E HN 0.745 nan 8.360 nan 0.000 0.458 194 E N 1.453 121.658 120.200 0.008 0.000 2.051 194 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 194 E C 1.987 178.621 176.600 0.057 0.000 0.991 194 E CA 1.709 58.126 56.400 0.028 0.000 0.799 194 E CB -0.074 29.631 29.700 0.009 0.000 0.748 194 E HN 0.441 nan 8.360 nan 0.000 0.449 195 E N 0.147 120.364 120.200 0.028 0.000 2.110 195 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 195 E C 2.129 178.786 176.600 0.095 0.000 0.988 195 E CA 1.146 57.575 56.400 0.048 0.000 0.804 195 E CB -0.052 29.644 29.700 -0.006 0.000 0.745 195 E HN 0.059 nan 8.360 nan 0.000 0.458 196 V N 1.518 121.467 119.914 0.058 0.000 2.261 196 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 196 V C 2.329 178.460 176.094 0.061 0.000 1.047 196 V CA 1.608 63.940 62.300 0.054 0.000 1.015 196 V CB -0.471 31.372 31.823 0.033 0.000 0.642 196 V HN 0.223 nan 8.190 nan 0.000 0.446 197 L N -0.529 120.731 121.223 0.061 0.000 2.012 197 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 197 L C 2.316 179.224 176.870 0.064 0.000 1.073 197 L CA 2.328 57.198 54.840 0.051 0.000 0.748 197 L CB -0.960 41.130 42.059 0.051 0.000 0.891 197 L HN 0.472 nan 8.230 nan 0.000 0.431 198 Y N -0.462 119.833 120.300 -0.009 0.000 2.097 198 Y HA -0.278 4.271 4.550 -0.000 0.000 0.282 198 Y C 2.266 178.155 175.900 -0.017 0.000 1.152 198 Y CA 2.237 60.330 58.100 -0.012 0.000 1.136 198 Y CB -0.259 38.194 38.460 -0.012 0.000 0.975 198 Y HN 0.200 nan 8.280 nan 0.000 0.498 199 L N -0.131 121.168 121.223 0.127 0.000 2.056 199 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 199 L C 2.351 179.189 176.870 -0.053 0.000 1.078 199 L CA 1.637 56.495 54.840 0.031 0.000 0.749 199 L CB -0.586 41.530 42.059 0.095 0.000 0.901 199 L HN 0.302 nan 8.230 nan 0.000 0.433 200 E N 0.154 120.337 120.200 -0.028 0.000 2.110 200 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 200 E C 1.638 178.196 176.600 -0.070 0.000 0.988 200 E CA 1.060 57.439 56.400 -0.035 0.000 0.804 200 E CB -0.209 29.483 29.700 -0.013 0.000 0.745 200 E HN 0.433 nan 8.360 nan 0.000 0.458 201 N N 0.684 119.320 118.700 -0.107 0.000 2.519 201 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 201 N C 0.983 176.391 175.510 -0.169 0.000 1.062 201 N CA 0.738 53.709 53.050 -0.133 0.000 0.910 201 N CB 0.187 38.577 38.487 -0.162 0.000 0.958 201 N HN 0.164 nan 8.380 nan 0.000 0.445 202 Q N -1.158 118.527 119.800 -0.191 0.000 2.198 202 Q HA 0.264 4.603 4.340 -0.001 0.000 0.209 202 Q C 0.551 176.492 176.000 -0.099 0.000 0.848 202 Q CA 0.084 55.783 55.803 -0.174 0.000 0.974 202 Q CB 0.850 29.445 28.738 -0.238 0.000 1.115 202 Q HN 0.333 nan 8.270 nan 0.000 0.494 203 G N 0.734 109.489 108.800 -0.075 0.000 2.143 203 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.249 203 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.249 203 G C 0.128 175.008 174.900 -0.033 0.000 0.981 203 G CA 0.204 45.276 45.100 -0.046 0.000 0.665 203 G HN 0.227 nan 8.290 nan 0.000 0.528 204 V N 0.805 120.699 119.914 -0.033 0.000 2.435 204 V HA 0.521 4.641 4.120 -0.001 0.000 0.290 204 V C 0.495 176.589 176.094 -0.000 0.000 1.030 204 V CA -0.601 61.691 62.300 -0.014 0.000 0.881 204 V CB 1.861 33.679 31.823 -0.008 0.000 0.983 204 V HN 0.421 nan 8.190 nan 0.000 0.445 205 E N 3.915 124.119 120.200 0.007 0.000 2.194 205 E HA 0.324 4.674 4.350 -0.001 0.000 0.284 205 E C -1.062 175.555 176.600 0.030 0.000 1.035 205 E CA -0.513 55.897 56.400 0.015 0.000 0.836 205 E CB 1.455 31.163 29.700 0.013 0.000 1.070 205 E HN 0.509 nan 8.360 nan 0.000 0.401 206 V N 6.569 126.505 119.914 0.037 0.000 2.221 206 V HA 0.278 4.397 4.120 -0.001 0.000 0.258 206 V C -0.172 175.954 176.094 0.054 0.000 1.179 206 V CA -0.129 62.204 62.300 0.054 0.000 1.022 206 V CB -0.399 31.459 31.823 0.057 0.000 1.228 206 V HN 0.608 nan 8.190 nan 0.000 0.487 207 K N 2.133 122.567 120.400 0.056 0.000 2.542 207 K HA 0.613 4.932 4.320 -0.001 0.000 0.259 207 K C 0.046 176.682 176.600 0.060 0.000 0.932 207 K CA -0.692 55.628 56.287 0.055 0.000 0.820 207 K CB 2.748 35.273 32.500 0.043 0.000 1.345 207 K HN 0.604 nan 8.250 nan 0.000 0.432 208 G N 0.771 109.610 108.800 0.065 0.000 2.425 208 G HA2 0.307 4.266 3.960 -0.001 0.000 0.302 208 G HA3 0.307 4.266 3.960 -0.001 0.000 0.302 208 G C 0.227 175.158 174.900 0.052 0.000 1.159 208 G CA -0.401 44.739 45.100 0.066 0.000 0.865 208 G HN 0.573 nan 8.290 nan 0.000 0.515 212 T N 2.855 117.453 114.554 0.074 0.000 2.848 212 T HA 0.880 5.230 4.350 -0.001 0.000 0.285 212 T C -0.886 173.879 174.700 0.109 0.000 0.995 212 T CA -0.037 62.112 62.100 0.081 0.000 0.970 212 T CB 1.683 70.594 68.868 0.071 0.000 0.976 212 T HN 0.842 nan 8.240 nan 0.000 0.441 213 A N 3.937 126.828 122.820 0.118 0.000 2.310 213 A HA 0.707 5.027 4.320 -0.001 0.000 0.304 213 A C -0.608 177.042 177.584 0.111 0.000 1.231 213 A CA -0.676 51.467 52.037 0.176 0.000 0.799 213 A CB 0.276 19.426 19.000 0.251 0.000 1.162 213 A HN 0.682 nan 8.150 nan 0.000 0.486 214 I N 3.530 124.162 120.570 0.103 0.000 2.312 214 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 214 I C 0.914 177.026 176.117 -0.007 0.000 1.008 214 I CA -0.038 61.281 61.300 0.032 0.000 1.226 214 I CB 0.905 38.928 38.000 0.038 0.000 1.371 214 I HN 0.715 nan 8.210 nan 0.000 0.468 215 T N 4.619 119.101 114.554 -0.119 0.000 2.909 215 T HA 0.604 4.954 4.350 -0.001 0.000 0.289 215 T C 0.486 175.125 174.700 -0.102 0.000 1.005 215 T CA -0.576 61.406 62.100 -0.196 0.000 1.084 215 T CB 1.455 70.107 68.868 -0.361 0.000 0.975 215 T HN 0.443 nan 8.240 nan 0.000 0.509 216 L N 2.216 123.390 121.223 -0.082 0.000 3.110 216 L HA 0.466 4.806 4.340 -0.001 0.000 0.266 216 L C 1.533 178.367 176.870 -0.061 0.000 1.257 216 L CA -0.418 54.387 54.840 -0.058 0.000 1.038 216 L CB -0.724 41.307 42.059 -0.047 0.000 1.395 216 L HN 1.234 nan 8.230 nan 0.000 0.566 217 G N 1.323 110.075 108.800 -0.080 0.000 2.527 217 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.268 217 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.268 217 G C -1.751 173.115 174.900 -0.056 0.000 1.175 217 G CA 0.050 45.111 45.100 -0.065 0.000 0.962 217 G HN 0.261 nan 8.290 nan 0.000 0.560 218 P HA 0.046 nan 4.420 nan 0.000 0.220 218 P C 1.757 179.038 177.300 -0.032 0.000 1.148 218 P CA 1.789 64.872 63.100 -0.028 0.000 0.803 218 P CB -0.120 31.568 31.700 -0.019 0.000 0.782 219 K N -1.105 119.271 120.400 -0.040 0.000 2.063 219 K HA 0.118 4.437 4.320 -0.001 0.000 0.208 219 K C 1.432 177.988 176.600 -0.074 0.000 1.048 219 K CA 1.321 57.578 56.287 -0.051 0.000 0.928 219 K CB -0.511 31.958 32.500 -0.051 0.000 0.713 219 K HN 0.265 nan 8.250 nan 0.000 0.442 220 G N 0.018 108.776 108.800 -0.069 0.000 2.288 220 G HA2 0.163 4.123 3.960 -0.001 0.000 0.227 220 G HA3 0.163 4.123 3.960 -0.001 0.000 0.227 220 G C -1.553 173.336 174.900 -0.018 0.000 1.339 220 G CA -0.491 44.563 45.100 -0.077 0.000 1.057 220 G HN 0.217 nan 8.290 nan 0.000 0.470 221 F N -0.918 118.950 119.950 -0.136 0.000 2.692 221 F HA 0.943 5.470 4.527 -0.000 0.000 0.320 221 F C -0.570 175.199 175.800 -0.052 0.000 1.123 221 F CA -1.332 56.582 58.000 -0.144 0.000 0.961 221 F CB 1.903 40.758 39.000 -0.242 0.000 1.383 221 F HN 0.661 nan 8.300 nan 0.000 0.483 222 R N 2.119 122.771 120.500 0.253 0.000 2.561 222 R HA 0.706 5.045 4.340 -0.001 0.000 0.297 222 R C -2.175 174.304 176.300 0.299 0.000 0.969 222 R CA -0.650 55.537 56.100 0.145 0.000 0.879 222 R CB 1.597 31.934 30.300 0.061 0.000 1.178 222 R HN 0.925 nan 8.270 nan 0.000 0.445 223 L N 6.159 127.530 121.223 0.245 0.000 2.307 223 L HA 0.561 4.901 4.340 -0.001 0.000 0.284 223 L C -0.467 176.480 176.870 0.128 0.000 1.023 223 L CA -0.873 54.111 54.840 0.239 0.000 0.810 223 L CB 1.834 44.059 42.059 0.276 0.000 1.231 223 L HN 0.564 nan 8.230 nan 0.000 0.423 224 I N 3.563 124.197 120.570 0.108 0.000 2.447 224 I HA 0.379 4.549 4.170 -0.001 0.000 0.287 224 I C -0.490 175.665 176.117 0.063 0.000 1.023 224 I CA -0.565 60.778 61.300 0.072 0.000 1.083 224 I CB 2.072 40.109 38.000 0.062 0.000 1.245 224 I HN 0.513 nan 8.210 nan 0.000 0.434 225 K N 6.744 127.174 120.400 0.051 0.000 2.616 225 K HA 0.474 4.794 4.320 -0.001 0.000 0.241 225 K C -0.213 176.407 176.600 0.034 0.000 0.961 225 K CA -0.184 56.129 56.287 0.043 0.000 0.942 225 K CB 0.775 33.300 32.500 0.042 0.000 1.153 225 K HN 0.892 nan 8.250 nan 0.000 0.452 226 N N 1.988 120.707 118.700 0.031 0.000 1.584 226 N HA -0.296 4.443 4.740 -0.001 0.000 0.165 226 N C 0.160 175.684 175.510 0.024 0.000 0.759 226 N CA 1.569 54.634 53.050 0.025 0.000 1.144 226 N CB -0.679 37.821 38.487 0.022 0.000 1.365 226 N HN 0.682 nan 8.380 nan 0.000 0.454 227 E N 0.186 120.398 120.200 0.020 0.000 2.415 227 E HA 0.083 4.433 4.350 -0.001 0.000 0.197 227 E C -0.367 176.244 176.600 0.018 0.000 1.007 227 E CA 0.416 56.827 56.400 0.018 0.000 0.890 227 E CB 0.338 30.046 29.700 0.014 0.000 0.891 227 E HN 0.303 nan 8.360 nan 0.000 0.496 228 T N 1.983 116.549 114.554 0.021 0.000 2.769 228 T HA 0.154 4.503 4.350 -0.001 0.000 0.293 228 T C -0.134 174.582 174.700 0.026 0.000 0.931 228 T CA 0.015 62.128 62.100 0.021 0.000 1.139 228 T CB 1.104 69.986 68.868 0.023 0.000 0.881 228 T HN -0.198 nan 8.240 nan 0.000 0.532 229 V N 4.880 124.806 119.914 0.020 0.000 2.435 229 V HA 0.410 4.530 4.120 -0.001 0.000 0.290 229 V C -0.037 176.064 176.094 0.012 0.000 1.030 229 V CA -0.712 61.601 62.300 0.021 0.000 0.881 229 V CB 1.906 33.737 31.823 0.014 0.000 0.983 229 V HN 0.653 nan 8.190 nan 0.000 0.445 230 V N 4.176 124.100 119.914 0.017 0.000 2.349 230 V HA 0.368 4.488 4.120 -0.001 0.000 0.284 230 V C -0.355 175.704 176.094 -0.057 0.000 1.014 230 V CA -0.736 61.558 62.300 -0.009 0.000 0.826 230 V CB 1.502 33.334 31.823 0.016 0.000 1.009 230 V HN 0.806 nan 8.190 nan 0.000 0.431 231 D N 3.382 123.728 120.400 -0.089 0.000 2.308 231 D HA 0.330 4.969 4.640 -0.001 0.000 0.251 231 D C -0.426 175.721 176.300 -0.256 0.000 1.127 231 D CA 0.106 54.016 54.000 -0.150 0.000 0.876 231 D CB 2.518 43.254 40.800 -0.106 0.000 1.176 231 D HN 0.283 nan 8.370 nan 0.000 0.446 232 V N 5.609 125.247 119.914 -0.461 0.000 2.289 232 V HA 0.193 4.313 4.120 -0.001 0.000 0.272 232 V C -2.064 173.713 176.094 -0.529 0.000 1.026 232 V CA -1.469 60.455 62.300 -0.627 0.000 0.807 232 V CB 1.325 32.382 31.823 -1.276 0.000 1.044 232 V HN 0.384 nan 8.190 nan 0.000 0.443 233 P HA 0.094 nan 4.420 nan 0.000 0.268 233 P C 0.163 177.296 177.300 -0.278 0.000 1.204 233 P CA 0.282 63.244 63.100 -0.231 0.000 0.768 233 P CB 0.940 32.553 31.700 -0.145 0.000 0.842 234 S N 2.914 118.496 115.700 -0.196 0.000 2.564 234 S HA 0.163 4.633 4.470 -0.001 0.000 0.278 234 S C -0.132 174.403 174.600 -0.108 0.000 1.333 234 S CA -0.469 57.624 58.200 -0.179 0.000 1.048 234 S CB -0.240 62.921 63.200 -0.065 0.000 0.900 234 S HN 0.236 nan 8.310 nan 0.000 0.505 235 Y N 2.084 122.384 120.300 -0.000 0.000 2.632 235 Y HA 0.164 4.714 4.550 -0.001 0.000 0.329 235 Y C 1.072 176.969 175.900 -0.004 0.000 1.174 235 Y CA -0.476 57.621 58.100 -0.005 0.000 1.469 235 Y CB -0.161 38.292 38.460 -0.012 0.000 1.242 235 Y HN 0.798 nan 8.280 nan 0.000 0.540 236 N N 2.819 121.614 118.700 0.159 0.000 2.483 236 N HA 0.395 5.135 4.740 -0.001 0.000 0.264 236 N C -1.062 174.494 175.510 0.076 0.000 1.197 236 N CA -0.084 53.018 53.050 0.086 0.000 0.927 236 N CB 0.450 38.973 38.487 0.060 0.000 1.065 236 N HN 0.453 nan 8.380 nan 0.000 0.461 237 V N 0.769 120.716 119.914 0.055 0.000 3.206 237 V HA 0.559 4.678 4.120 -0.001 0.000 0.305 237 V C -0.821 175.290 176.094 0.028 0.000 1.257 237 V CA -1.244 61.081 62.300 0.042 0.000 1.057 237 V CB 1.956 33.804 31.823 0.043 0.000 1.075 237 V HN 0.653 nan 8.190 nan 0.000 0.443 238 N N 3.125 121.838 118.700 0.022 0.000 2.527 238 N HA 0.464 5.204 4.740 -0.001 0.000 0.236 238 N C -2.691 172.827 175.510 0.013 0.000 0.999 238 N CA -1.480 51.579 53.050 0.016 0.000 0.935 238 N CB 1.496 39.991 38.487 0.014 0.000 1.132 238 N HN 0.717 nan 8.380 nan 0.000 0.511 239 P HA -0.007 nan 4.420 nan 0.000 0.271 239 P C 0.702 178.004 177.300 0.004 0.000 1.233 239 P CA -0.361 62.743 63.100 0.007 0.000 0.764 239 P CB 1.432 33.135 31.700 0.005 0.000 0.825 240 L N 2.862 124.087 121.223 0.002 0.000 2.221 240 L HA 0.383 4.723 4.340 -0.001 0.000 0.202 240 L C 0.164 177.030 176.870 -0.005 0.000 1.074 240 L CA 1.734 56.573 54.840 -0.001 0.000 0.795 240 L CB -0.189 41.869 42.059 -0.001 0.000 0.960 240 L HN 0.286 nan 8.230 nan 0.000 0.458 241 D N -1.665 118.731 120.400 -0.007 0.000 2.891 241 D HA 0.225 4.865 4.640 -0.001 0.000 0.224 241 D C 0.088 176.382 176.300 -0.010 0.000 1.321 241 D CA 0.456 54.449 54.000 -0.012 0.000 0.929 241 D CB 1.685 42.471 40.800 -0.023 0.000 1.551 241 D HN 0.170 nan 8.370 nan 0.000 0.574 242 T N -0.513 114.035 114.554 -0.010 0.000 3.105 242 T HA 0.069 4.418 4.350 -0.001 0.000 0.253 242 T C 1.472 176.165 174.700 -0.012 0.000 1.047 242 T CA 0.205 62.300 62.100 -0.010 0.000 0.944 242 T CB 0.039 68.901 68.868 -0.011 0.000 1.016 242 T HN 0.229 nan 8.240 nan 0.000 0.544 243 T N 1.955 116.501 114.554 -0.014 0.000 2.699 243 T HA -0.036 4.314 4.350 -0.001 0.000 0.268 243 T C 1.906 176.599 174.700 -0.012 0.000 1.036 243 T CA 1.781 63.871 62.100 -0.016 0.000 1.147 243 T CB -0.681 68.171 68.868 -0.027 0.000 0.862 243 T HN 0.641 nan 8.240 nan 0.000 0.446 244 G N -0.317 108.481 108.800 -0.003 0.000 3.337 244 G HA2 0.437 4.397 3.960 -0.001 0.000 0.246 244 G HA3 0.437 4.397 3.960 -0.001 0.000 0.246 244 G C 1.421 176.328 174.900 0.012 0.000 1.131 244 G CA 0.549 45.659 45.100 0.016 0.000 0.773 244 G HN 0.506 nan 8.290 nan 0.000 0.544 245 A N 0.872 123.693 122.820 0.002 0.000 1.930 245 A HA 0.159 4.479 4.320 -0.001 0.000 0.217 245 A C 2.586 180.184 177.584 0.022 0.000 1.175 245 A CA 1.974 54.015 52.037 0.008 0.000 0.627 245 A CB -0.738 18.258 19.000 -0.006 0.000 0.815 245 A HN 0.431 nan 8.150 nan 0.000 0.443 246 G N -0.099 108.697 108.800 -0.007 0.000 2.446 246 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 246 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 246 G C 1.159 176.088 174.900 0.048 0.000 1.168 246 G CA 1.203 46.299 45.100 -0.007 0.000 0.771 246 G HN 0.477 nan 8.290 nan 0.000 0.551 247 D N 0.899 121.307 120.400 0.014 0.000 2.183 247 D HA 0.019 4.659 4.640 -0.001 0.000 0.203 247 D C 2.781 179.073 176.300 -0.013 0.000 0.969 247 D CA 1.026 55.024 54.000 -0.003 0.000 0.842 247 D CB -0.234 40.561 40.800 -0.008 0.000 0.957 247 D HN 0.323 nan 8.370 nan 0.000 0.484 248 A N 0.911 123.730 122.820 -0.001 0.000 1.898 248 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 248 A C 1.196 178.747 177.584 -0.055 0.000 1.181 248 A CA 0.237 52.252 52.037 -0.037 0.000 0.620 248 A CB -0.699 18.284 19.000 -0.027 0.000 0.819 248 A HN 0.190 nan 8.150 nan 0.000 0.442 252 A N 0.059 122.765 122.820 -0.189 0.000 1.898 252 A HA 0.135 4.454 4.320 -0.001 0.000 0.216 252 A C 2.010 179.562 177.584 -0.053 0.000 1.181 252 A CA 1.897 53.847 52.037 -0.146 0.000 0.620 252 A CB -0.589 18.124 19.000 -0.478 0.000 0.819 252 A HN 1.138 nan 8.150 nan 0.000 0.442 253 L N -0.068 120.957 121.223 -0.331 0.000 2.017 253 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 253 L C 2.320 179.114 176.870 -0.126 0.000 1.073 253 L CA 1.706 56.358 54.840 -0.313 0.000 0.745 253 L CB -0.408 41.334 42.059 -0.527 0.000 0.894 253 L HN 0.417 nan 8.230 nan 0.000 0.432 254 L N -1.984 119.175 121.223 -0.106 0.000 2.056 254 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 254 L C 2.432 179.285 176.870 -0.028 0.000 1.078 254 L CA 0.932 55.740 54.840 -0.053 0.000 0.749 254 L CB -0.738 41.294 42.059 -0.046 0.000 0.901 254 L HN 0.102 nan 8.230 nan 0.000 0.433 255 V N 0.372 120.288 119.914 0.003 0.000 2.427 255 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 255 V C 2.624 178.682 176.094 -0.060 0.000 1.051 255 V CA 1.901 64.205 62.300 0.007 0.000 1.048 255 V CB -1.035 30.842 31.823 0.090 0.000 0.666 255 V HN 0.558 nan 8.190 nan 0.000 0.456 256 G N -0.117 108.668 108.800 -0.024 0.000 2.421 256 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 256 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 256 G C 1.569 176.409 174.900 -0.101 0.000 1.171 256 G CA 0.957 45.972 45.100 -0.142 0.000 0.775 256 G HN 0.484 nan 8.290 nan 0.000 0.543 257 I N 0.043 120.580 120.570 -0.054 0.000 2.361 257 I HA -0.098 4.072 4.170 -0.001 0.000 0.251 257 I C 2.533 178.625 176.117 -0.042 0.000 1.133 257 I CA 0.506 61.782 61.300 -0.040 0.000 1.413 257 I CB -0.065 37.920 38.000 -0.025 0.000 1.073 257 I HN 0.174 nan 8.210 nan 0.000 0.424 258 L N 0.452 121.646 121.223 -0.048 0.000 2.109 258 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 258 L C 2.307 179.142 176.870 -0.058 0.000 1.086 258 L CA 1.765 56.580 54.840 -0.043 0.000 0.760 258 L CB -0.381 41.656 42.059 -0.037 0.000 0.910 258 L HN -0.031 nan 8.230 nan 0.000 0.437 259 K N -0.169 120.177 120.400 -0.091 0.000 2.137 259 K HA 0.176 4.496 4.320 -0.001 0.000 0.202 259 K C 0.664 177.205 176.600 -0.098 0.000 1.052 259 K CA 0.299 56.522 56.287 -0.107 0.000 0.961 259 K CB -0.336 32.063 32.500 -0.167 0.000 0.741 259 K HN 0.259 nan 8.250 nan 0.000 0.452 260 L N 3.401 124.563 121.223 -0.103 0.000 2.477 260 L HA 0.005 4.344 4.340 -0.001 0.000 0.272 260 L C 0.001 176.843 176.870 -0.047 0.000 1.157 260 L CA -0.322 54.472 54.840 -0.077 0.000 0.889 260 L CB 0.089 42.106 42.059 -0.070 0.000 1.158 260 L HN -0.019 nan 8.230 nan 0.000 0.473 261 K N 2.623 123.000 120.400 -0.038 0.000 2.110 261 K HA 0.562 4.881 4.320 -0.001 0.000 0.260 261 K C 0.155 176.745 176.600 -0.017 0.000 1.126 261 K CA -0.209 56.063 56.287 -0.025 0.000 1.005 261 K CB 0.135 32.622 32.500 -0.022 0.000 1.336 261 K HN 0.710 nan 8.250 nan 0.000 0.369 262 G N 1.419 110.210 108.800 -0.014 0.000 2.885 262 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.685 262 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.685 262 G C -0.713 174.184 174.900 -0.005 0.000 1.216 262 G CA -1.166 43.930 45.100 -0.006 0.000 0.790 262 G HN 0.497 nan 8.290 nan 0.000 0.631 263 L N 1.975 123.199 121.223 0.003 0.000 2.530 263 L HA 0.064 4.404 4.340 -0.001 0.000 0.247 263 L C 0.760 177.640 176.870 0.016 0.000 1.416 263 L CA -0.151 54.694 54.840 0.010 0.000 1.202 263 L CB -0.175 41.894 42.059 0.017 0.000 1.415 263 L HN 0.583 nan 8.230 nan 0.000 0.443 264 D N 1.713 122.120 120.400 0.012 0.000 2.398 264 D HA -0.016 4.624 4.640 -0.001 0.000 0.250 264 D C 1.254 177.576 176.300 0.037 0.000 1.287 264 D CA 0.059 54.070 54.000 0.019 0.000 0.992 264 D CB 0.762 41.569 40.800 0.011 0.000 1.071 264 D HN 0.375 nan 8.370 nan 0.000 0.514 265 L N 3.389 124.639 121.223 0.045 0.000 2.079 265 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 265 L C 2.268 179.186 176.870 0.081 0.000 1.081 265 L CA 0.502 55.382 54.840 0.067 0.000 0.752 265 L CB -0.230 41.866 42.059 0.061 0.000 0.896 265 L HN 0.477 nan 8.230 nan 0.000 0.433 266 L N 0.091 121.351 121.223 0.062 0.000 2.027 266 L HA -0.194 4.145 4.340 -0.001 0.000 0.206 266 L C 2.537 179.462 176.870 0.092 0.000 1.074 266 L CA 1.856 56.736 54.840 0.066 0.000 0.745 266 L CB -0.774 41.314 42.059 0.049 0.000 0.898 266 L HN 0.291 nan 8.230 nan 0.000 0.433 267 K N -0.789 119.658 120.400 0.079 0.000 2.097 267 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 267 K C 1.929 178.608 176.600 0.130 0.000 1.050 267 K CA 0.862 57.202 56.287 0.088 0.000 0.938 267 K CB -0.170 32.353 32.500 0.038 0.000 0.718 267 K HN 0.073 nan 8.250 nan 0.000 0.442 268 L N 0.882 122.173 121.223 0.114 0.000 1.994 268 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 268 L C 2.203 179.212 176.870 0.231 0.000 1.071 268 L CA 2.103 57.028 54.840 0.140 0.000 0.745 268 L CB -1.137 40.975 42.059 0.088 0.000 0.892 268 L HN 0.203 nan 8.230 nan 0.000 0.431 269 G N -0.664 108.298 108.800 0.270 0.000 2.476 269 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 269 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 269 G C 1.675 176.801 174.900 0.376 0.000 1.164 269 G CA 1.106 46.481 45.100 0.458 0.000 0.768 269 G HN 0.443 nan 8.290 nan 0.000 0.560 270 K N -0.682 119.864 120.400 0.243 0.000 2.097 270 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 270 K C 2.198 178.984 176.600 0.309 0.000 1.049 270 K CA 1.123 57.564 56.287 0.256 0.000 0.933 270 K CB -0.294 32.359 32.500 0.254 0.000 0.717 270 K HN 0.336 nan 8.250 nan 0.000 0.442 271 F N 1.778 121.802 119.950 0.124 0.000 2.113 271 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 271 F C 2.222 178.039 175.800 0.029 0.000 1.103 271 F CA 1.298 59.337 58.000 0.065 0.000 1.248 271 F CB -0.431 38.578 39.000 0.014 0.000 0.999 271 F HN -0.039 nan 8.300 nan 0.000 0.475 272 A N 0.186 122.984 122.820 -0.036 0.000 1.902 272 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 272 A C 2.068 179.627 177.584 -0.043 0.000 1.181 272 A CA 1.895 53.756 52.037 -0.294 0.000 0.623 272 A CB -1.200 17.448 19.000 -0.587 0.000 0.818 272 A HN 0.533 nan 8.150 nan 0.000 0.443 273 N N -0.146 118.710 118.700 0.261 0.000 2.120 273 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 273 N C 1.554 177.153 175.510 0.148 0.000 1.024 273 N CA 1.628 54.829 53.050 0.252 0.000 0.852 273 N CB -0.447 38.020 38.487 -0.035 0.000 1.003 273 N HN 0.318 nan 8.380 nan 0.000 0.424 274 L N 0.206 121.546 121.223 0.194 0.000 1.994 274 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 274 L C 2.116 178.914 176.870 -0.120 0.000 1.071 274 L CA 1.475 56.384 54.840 0.114 0.000 0.745 274 L CB -0.825 41.218 42.059 -0.027 0.000 0.892 274 L HN 0.053 nan 8.230 nan 0.000 0.431 275 V N 0.099 119.851 119.914 -0.270 0.000 2.343 275 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 275 V C 2.780 178.792 176.094 -0.137 0.000 1.051 275 V CA 1.651 63.775 62.300 -0.294 0.000 1.036 275 V CB -1.431 30.092 31.823 -0.500 0.000 0.654 275 V HN 0.616 nan 8.190 nan 0.000 0.451 276 A N -0.132 122.654 122.820 -0.057 0.000 1.930 276 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 276 A C 2.412 180.013 177.584 0.029 0.000 1.175 276 A CA 1.888 53.945 52.037 0.033 0.000 0.627 276 A CB -0.696 18.407 19.000 0.171 0.000 0.815 276 A HN 0.544 nan 8.150 nan 0.000 0.443 277 A N -0.029 122.819 122.820 0.047 0.000 1.858 277 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 277 A C 2.120 179.712 177.584 0.013 0.000 1.190 277 A CA 1.467 53.537 52.037 0.055 0.000 0.617 277 A CB -0.686 18.396 19.000 0.136 0.000 0.827 277 A HN 0.455 nan 8.150 nan 0.000 0.443 278 L N 0.763 121.969 121.223 -0.028 0.000 2.191 278 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 278 L C 2.904 179.759 176.870 -0.025 0.000 1.103 278 L CA 1.442 56.254 54.840 -0.047 0.000 0.769 278 L CB -0.523 41.471 42.059 -0.108 0.000 0.908 278 L HN 0.647 nan 8.230 nan 0.000 0.438 279 S N -1.012 114.673 115.700 -0.026 0.000 2.423 279 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 279 S C 1.977 176.575 174.600 -0.003 0.000 1.014 279 S CA 1.308 59.500 58.200 -0.014 0.000 0.965 279 S CB -0.833 62.359 63.200 -0.014 0.000 0.785 279 S HN 0.580 nan 8.310 nan 0.000 0.495 280 T N -1.152 113.402 114.554 -0.000 0.000 3.098 280 T HA 0.054 4.404 4.350 -0.001 0.000 0.266 280 T C 1.477 176.178 174.700 0.002 0.000 1.145 280 T CA 0.485 62.586 62.100 0.002 0.000 1.092 280 T CB -0.360 68.512 68.868 0.006 0.000 0.908 280 T HN 0.304 nan 8.240 nan 0.000 0.526 281 Q N 0.720 120.522 119.800 0.004 0.000 2.403 281 Q HA 0.276 4.615 4.340 -0.001 0.000 0.203 281 Q C 0.018 176.021 176.000 0.005 0.000 0.932 281 Q CA 0.530 56.337 55.803 0.007 0.000 0.945 281 Q CB 0.295 29.041 28.738 0.012 0.000 1.045 281 Q HN 0.664 nan 8.270 nan 0.000 0.511 282 K N 0.375 120.775 120.400 0.002 0.000 2.371 282 K HA 0.479 4.798 4.320 -0.001 0.000 0.251 282 K C -0.349 176.242 176.600 -0.015 0.000 0.934 282 K CA -0.646 55.641 56.287 -0.001 0.000 0.798 282 K CB 2.334 34.840 32.500 0.009 0.000 1.204 282 K HN -0.125 nan 8.250 nan 0.000 0.427 283 R N 0.579 121.061 120.500 -0.031 0.000 2.577 283 R HA 0.533 4.873 4.340 -0.001 0.000 0.269 283 R C 0.283 176.521 176.300 -0.103 0.000 1.084 283 R CA 0.274 56.337 56.100 -0.063 0.000 1.163 283 R CB 0.757 31.013 30.300 -0.074 0.000 1.100 283 R HN 0.891 nan 8.270 nan 0.000 0.547 284 G N -0.409 108.300 108.800 -0.151 0.000 2.756 284 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.678 284 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.678 284 G C 0.298 175.133 174.900 -0.109 0.000 1.349 284 G CA -0.301 44.665 45.100 -0.222 0.000 0.847 284 G HN 0.655 nan 8.290 nan 0.000 0.548 285 A N -0.999 121.742 122.820 -0.133 0.000 2.119 285 A HA 0.280 4.599 4.320 -0.001 0.000 0.217 285 A C 0.747 178.486 177.584 0.260 0.000 1.153 285 A CA 1.664 53.707 52.037 0.010 0.000 0.692 285 A CB -0.142 18.837 19.000 -0.036 0.000 0.799 285 A HN 0.961 nan 8.150 nan 0.000 0.458 286 W N 0.764 122.015 121.300 -0.082 0.000 2.227 286 W HA 0.454 5.114 4.660 0.000 0.000 0.308 286 W C 0.671 177.153 176.519 -0.062 0.000 0.882 286 W CA -0.692 56.613 57.345 -0.067 0.000 1.707 286 W CB -0.450 28.973 29.460 -0.062 0.000 1.782 286 W HN 0.343 nan 8.180 nan 0.000 0.385 287 S N -1.443 114.335 115.700 0.131 0.000 2.554 287 S HA 0.077 4.547 4.470 -0.001 0.000 0.226 287 S C 0.603 175.219 174.600 0.025 0.000 0.980 287 S CA -0.203 58.032 58.200 0.059 0.000 0.939 287 S CB -0.149 63.067 63.200 0.026 0.000 0.832 287 S HN 0.049 nan 8.310 nan 0.000 0.486 288 T N 6.306 120.867 114.554 0.012 0.000 2.867 288 T HA 0.230 4.579 4.350 -0.001 0.000 0.297 288 T C -2.387 172.300 174.700 -0.022 0.000 0.989 288 T CA -0.627 61.454 62.100 -0.031 0.000 1.159 288 T CB 0.495 69.324 68.868 -0.066 0.000 0.928 288 T HN 0.321 nan 8.240 nan 0.000 0.538 289 P HA 0.204 nan 4.420 nan 0.000 0.275 289 P C -0.018 177.279 177.300 -0.005 0.000 1.228 289 P CA -0.524 62.569 63.100 -0.011 0.000 0.786 289 P CB 0.934 32.622 31.700 -0.020 0.000 0.927 290 R N 1.226 121.734 120.500 0.014 0.000 2.649 290 R HA 0.143 4.483 4.340 -0.001 0.000 0.270 290 R C 1.760 178.085 176.300 0.040 0.000 1.105 290 R CA -0.510 55.601 56.100 0.019 0.000 1.193 290 R CB 0.350 30.661 30.300 0.019 0.000 1.120 290 R HN 0.487 nan 8.270 nan 0.000 0.561 291 K N 1.284 121.711 120.400 0.044 0.000 2.057 291 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 291 K C 1.132 177.772 176.600 0.066 0.000 1.049 291 K CA 2.373 58.700 56.287 0.066 0.000 0.931 291 K CB -0.161 32.370 32.500 0.052 0.000 0.714 291 K HN 0.696 nan 8.250 nan 0.000 0.440 292 D N -0.306 120.122 120.400 0.046 0.000 2.309 292 D HA -0.160 4.480 4.640 -0.001 0.000 0.212 292 D C 1.090 177.421 176.300 0.051 0.000 0.968 292 D CA 1.061 55.085 54.000 0.040 0.000 0.882 292 D CB 0.009 40.825 40.800 0.026 0.000 0.918 292 D HN 0.404 nan 8.370 nan 0.000 0.503 293 E N -0.527 119.714 120.200 0.068 0.000 2.385 293 E HA 0.130 4.480 4.350 -0.001 0.000 0.194 293 E C 1.690 178.392 176.600 0.169 0.000 1.013 293 E CA 0.146 56.600 56.400 0.092 0.000 0.866 293 E CB 0.224 29.972 29.700 0.080 0.000 0.832 293 E HN 0.401 nan 8.360 nan 0.000 0.500 294 L N 0.166 121.495 121.223 0.176 0.000 2.515 294 L HA 0.086 4.426 4.340 -0.001 0.000 0.223 294 L C 1.967 179.002 176.870 0.274 0.000 1.079 294 L CA 0.043 55.062 54.840 0.299 0.000 0.857 294 L CB 0.065 42.249 42.059 0.208 0.000 1.050 294 L HN 0.105 nan 8.230 nan 0.000 0.476 295 L N 1.060 122.367 121.223 0.139 0.000 2.263 295 L HA -0.236 4.104 4.340 -0.001 0.000 0.216 295 L C 2.426 179.310 176.870 0.024 0.000 1.111 295 L CA 1.466 56.355 54.840 0.082 0.000 0.773 295 L CB -0.523 41.562 42.059 0.043 0.000 0.906 295 L HN 0.431 nan 8.230 nan 0.000 0.439 296 K N -1.055 119.307 120.400 -0.063 0.000 2.432 296 K HA -0.084 4.235 4.320 -0.001 0.000 0.196 296 K C -0.177 176.232 176.600 -0.318 0.000 1.038 296 K CA 0.397 56.550 56.287 -0.224 0.000 0.986 296 K CB -0.142 32.151 32.500 -0.344 0.000 0.782 296 K HN 0.093 nan 8.250 nan 0.000 0.485 297 Y N 2.656 122.963 120.300 0.013 0.000 2.323 297 Y HA 0.149 4.699 4.550 -0.001 0.000 0.331 297 Y C 1.324 177.243 175.900 0.032 0.000 1.092 297 Y CA -1.112 56.995 58.100 0.010 0.000 1.150 297 Y CB 1.684 40.151 38.460 0.011 0.000 1.200 297 Y HN -0.058 nan 8.280 nan 0.000 0.472 298 K N 0.488 120.983 120.400 0.159 0.000 2.097 298 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 298 K C 0.715 177.403 176.600 0.145 0.000 1.049 298 K CA 1.994 58.349 56.287 0.112 0.000 0.933 298 K CB -0.064 32.483 32.500 0.078 0.000 0.717 298 K HN 0.599 nan 8.250 nan 0.000 0.442 299 E N 1.324 121.638 120.200 0.189 0.000 2.204 299 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 299 E C 1.965 178.743 176.600 0.297 0.000 0.990 299 E CA 1.483 58.014 56.400 0.219 0.000 0.821 299 E CB -0.186 29.652 29.700 0.230 0.000 0.750 299 E HN 0.531 nan 8.360 nan 0.000 0.477 300 A N 0.598 123.607 122.820 0.315 0.000 1.943 300 A HA 0.008 4.328 4.320 -0.001 0.000 0.213 300 A C 1.954 179.646 177.584 0.179 0.000 1.181 300 A CA 0.550 52.822 52.037 0.392 0.000 0.653 300 A CB -0.047 19.178 19.000 0.374 0.000 0.833 300 A HN 0.017 nan 8.150 nan 0.000 0.451 301 R N 0.037 120.616 120.500 0.132 0.000 2.120 301 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 301 R C 1.727 178.033 176.300 0.011 0.000 1.123 301 R CA 1.214 57.349 56.100 0.059 0.000 0.975 301 R CB -0.252 30.079 30.300 0.051 0.000 0.866 301 R HN 0.487 nan 8.270 nan 0.000 0.446 302 E N 0.264 120.477 120.200 0.020 0.000 2.160 302 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 302 E C 1.922 178.465 176.600 -0.096 0.000 0.991 302 E CA 1.251 57.641 56.400 -0.016 0.000 0.810 302 E CB 0.161 29.871 29.700 0.017 0.000 0.742 302 E HN 0.194 nan 8.360 nan 0.000 0.466 303 V N 0.285 120.084 119.914 -0.193 0.000 2.627 303 V HA 0.040 4.160 4.120 -0.001 0.000 0.239 303 V C 1.536 177.456 176.094 -0.291 0.000 1.077 303 V CA 0.345 62.415 62.300 -0.383 0.000 1.103 303 V CB -0.001 31.222 31.823 -1.000 0.000 0.802 303 V HN 0.028 nan 8.190 nan 0.000 0.482 304 L N 0.000 121.095 121.223 -0.213 0.000 2.949 304 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 304 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 304 L CB 0.000 42.069 42.059 0.017 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502