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 3b63_1_H DATA FIRST_RESID 1 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRHQGVMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIV 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.841 174.700 0.235 0.000 1.109 1 T CA 0.000 62.275 62.100 0.292 0.000 1.349 1 T CB 0.000 68.914 68.868 0.077 0.000 0.612 2 A N 1.818 124.676 122.820 0.062 0.000 2.386 2 A HA 0.742 5.062 4.320 -0.000 0.000 0.248 2 A C -0.392 177.176 177.584 -0.027 0.000 1.082 2 A CA -0.037 51.940 52.037 -0.101 0.000 0.789 2 A CB 0.043 18.981 19.000 -0.102 0.000 1.025 2 A HN 0.473 nan 8.150 nan 0.000 0.490 3 L N 1.009 122.176 121.223 -0.093 0.000 2.341 3 L HA 0.693 5.033 4.340 -0.000 0.000 0.267 3 L C -1.036 175.852 176.870 0.030 0.000 1.009 3 L CA -0.964 53.803 54.840 -0.121 0.000 0.819 3 L CB 2.181 44.118 42.059 -0.204 0.000 1.323 3 L HN 0.415 nan 8.230 nan 0.000 0.425 4 V N 0.771 120.720 119.914 0.057 0.000 2.623 4 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 4 V C -1.051 175.209 176.094 0.276 0.000 1.054 4 V CA -0.560 61.769 62.300 0.049 0.000 0.882 4 V CB 1.948 33.543 31.823 -0.380 0.000 1.002 4 V HN 0.877 nan 8.190 nan 0.000 0.424 5 C N 4.052 123.462 119.300 0.184 0.000 2.919 5 C HA 0.496 4.956 4.460 -0.000 0.000 0.337 5 C C -0.585 174.495 174.990 0.151 0.000 1.039 5 C CA -0.602 58.507 59.018 0.151 0.000 1.373 5 C CB -0.112 27.625 27.740 -0.005 0.000 1.843 5 C HN 1.026 nan 8.230 nan 0.000 0.493 6 D N 3.974 124.489 120.400 0.193 0.000 2.295 6 D HA 0.263 4.903 4.640 -0.000 0.000 0.248 6 D C -0.097 176.242 176.300 0.064 0.000 1.154 6 D CA 0.448 54.539 54.000 0.153 0.000 0.857 6 D CB 0.698 41.635 40.800 0.228 0.000 1.117 6 D HN 0.577 nan 8.370 nan 0.000 0.468 7 N N 3.000 121.750 118.700 0.083 0.000 2.437 7 N HA 0.483 5.223 4.740 -0.000 0.000 0.259 7 N C -0.218 175.293 175.510 0.002 0.000 0.983 7 N CA -0.425 52.648 53.050 0.038 0.000 0.937 7 N CB 1.856 40.418 38.487 0.124 0.000 1.122 7 N HN 0.475 nan 8.380 nan 0.000 0.499 8 G N -0.286 108.489 108.800 -0.043 0.000 2.498 8 G HA2 0.277 4.237 3.960 -0.000 0.000 0.312 8 G HA3 0.277 4.237 3.960 -0.000 0.000 0.312 8 G C 0.576 175.461 174.900 -0.024 0.000 1.230 8 G CA -0.529 44.558 45.100 -0.022 0.000 0.968 8 G HN 0.364 nan 8.290 nan 0.000 0.481 9 S N 0.166 115.856 115.700 -0.017 0.000 2.441 9 S HA -0.136 4.334 4.470 -0.000 0.000 0.242 9 S C 2.044 176.646 174.600 0.004 0.000 1.018 9 S CA 1.670 59.852 58.200 -0.030 0.000 0.988 9 S CB -0.026 63.105 63.200 -0.114 0.000 0.778 9 S HN 0.891 nan 8.310 nan 0.000 0.498 10 G N 0.175 108.973 108.800 -0.003 0.000 2.865 10 G HA2 0.449 4.409 3.960 -0.000 0.000 0.204 10 G HA3 0.449 4.409 3.960 -0.000 0.000 0.204 10 G C -0.027 174.879 174.900 0.010 0.000 1.140 10 G CA -0.059 45.058 45.100 0.027 0.000 0.842 10 G HN 0.264 nan 8.290 nan 0.000 0.631 11 L N 1.261 122.461 121.223 -0.039 0.000 2.422 11 L HA 0.528 4.868 4.340 -0.000 0.000 0.264 11 L C -0.476 176.285 176.870 -0.181 0.000 0.984 11 L CA -0.924 53.861 54.840 -0.092 0.000 0.819 11 L CB 1.498 43.529 42.059 -0.047 0.000 1.330 11 L HN -0.121 nan 8.230 nan 0.000 0.410 12 V N 2.483 122.155 119.914 -0.404 0.000 2.649 12 V HA 0.343 4.463 4.120 -0.000 0.000 0.292 12 V C 0.076 175.919 176.094 -0.419 0.000 1.055 12 V CA -0.449 61.543 62.300 -0.514 0.000 1.023 12 V CB 1.372 32.577 31.823 -1.031 0.000 0.992 12 V HN 0.604 nan 8.190 nan 0.000 0.480 13 K N 3.531 123.784 120.400 -0.245 0.000 2.535 13 K HA 0.752 5.072 4.320 -0.000 0.000 0.253 13 K C -0.442 176.038 176.600 -0.201 0.000 0.953 13 K CA 0.073 56.193 56.287 -0.279 0.000 0.863 13 K CB 1.781 34.151 32.500 -0.217 0.000 1.111 13 K HN 0.869 nan 8.250 nan 0.000 0.431 14 A N 1.505 124.192 122.820 -0.221 0.000 2.350 14 A HA 0.976 5.296 4.320 -0.000 0.000 0.318 14 A C -0.089 177.513 177.584 0.030 0.000 1.132 14 A CA -0.135 51.899 52.037 -0.005 0.000 0.811 14 A CB 1.528 20.499 19.000 -0.049 0.000 1.313 14 A HN 0.699 nan 8.150 nan 0.000 0.454 15 G N -1.026 107.943 108.800 0.282 0.000 2.364 15 G HA2 0.489 4.449 3.960 -0.000 0.000 0.286 15 G HA3 0.489 4.449 3.960 -0.000 0.000 0.286 15 G C -1.298 173.720 174.900 0.196 0.000 1.241 15 G CA -0.642 44.641 45.100 0.306 0.000 0.887 15 G HN 0.526 nan 8.290 nan 0.000 0.484 16 F N 1.004 121.101 119.950 0.244 0.000 2.403 16 F HA 0.757 5.284 4.527 -0.000 0.000 0.326 16 F C 1.169 177.029 175.800 0.101 0.000 1.099 16 F CA 0.219 58.291 58.000 0.120 0.000 1.036 16 F CB 1.311 40.343 39.000 0.054 0.000 1.336 16 F HN 0.630 nan 8.300 nan 0.000 0.497 17 A N -0.001 122.950 122.820 0.219 0.000 2.304 17 A HA 0.492 4.812 4.320 -0.000 0.000 0.271 17 A C 1.075 178.705 177.584 0.077 0.000 1.091 17 A CA 0.148 52.212 52.037 0.046 0.000 0.812 17 A CB -0.424 18.627 19.000 0.085 0.000 1.056 17 A HN 1.507 nan 8.150 nan 0.000 0.489 18 G N 0.416 109.213 108.800 -0.004 0.000 2.220 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.269 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.269 18 G C 0.044 174.995 174.900 0.086 0.000 0.977 18 G CA 0.559 45.680 45.100 0.035 0.000 0.634 18 G HN 0.849 nan 8.290 nan 0.000 0.539 19 D N 0.497 121.001 120.400 0.173 0.000 2.382 19 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 19 D C 1.140 177.630 176.300 0.316 0.000 1.120 19 D CA 0.115 54.261 54.000 0.243 0.000 0.890 19 D CB 0.755 41.769 40.800 0.356 0.000 1.201 19 D HN 0.291 nan 8.370 nan 0.000 0.433 20 D N 0.651 121.183 120.400 0.220 0.000 2.144 20 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 20 D C 0.327 176.805 176.300 0.296 0.000 0.984 20 D CA 0.964 55.094 54.000 0.217 0.000 0.834 20 D CB 0.279 41.150 40.800 0.118 0.000 0.955 20 D HN 0.384 nan 8.370 nan 0.000 0.465 21 A N 0.138 123.054 122.820 0.159 0.000 2.449 21 A HA 0.515 4.835 4.320 -0.000 0.000 0.302 21 A C -2.596 174.600 177.584 -0.648 0.000 1.048 21 A CA -1.486 50.458 52.037 -0.154 0.000 0.708 21 A CB 1.098 20.018 19.000 -0.133 0.000 1.274 21 A HN -0.165 nan 8.150 nan 0.000 0.410 22 P HA 0.028 nan 4.420 nan 0.000 0.264 22 P C 0.247 177.113 177.300 -0.723 0.000 1.183 22 P CA 0.163 62.320 63.100 -1.571 0.000 0.763 22 P CB 0.954 31.729 31.700 -1.542 0.000 0.807 23 R N 3.598 123.825 120.500 -0.455 0.000 2.062 23 R HA 0.123 4.463 4.340 -0.000 0.000 0.226 23 R C 0.702 176.919 176.300 -0.138 0.000 1.125 23 R CA 1.464 57.467 56.100 -0.161 0.000 0.966 23 R CB -0.598 29.730 30.300 0.047 0.000 0.861 23 R HN 0.637 nan 8.270 nan 0.000 0.433 24 A N -0.243 122.497 122.820 -0.134 0.000 2.325 24 A HA 0.672 4.992 4.320 -0.000 0.000 0.333 24 A C -1.322 176.219 177.584 -0.071 0.000 1.155 24 A CA -0.615 51.405 52.037 -0.030 0.000 0.814 24 A CB 1.855 20.896 19.000 0.069 0.000 1.206 24 A HN 0.049 nan 8.150 nan 0.000 0.482 25 V N 2.360 122.305 119.914 0.052 0.000 2.610 25 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 25 V C -1.379 174.813 176.094 0.163 0.000 1.067 25 V CA -0.316 61.964 62.300 -0.034 0.000 0.894 25 V CB 0.726 32.499 31.823 -0.084 0.000 1.015 25 V HN 0.981 nan 8.190 nan 0.000 0.432 26 F N 3.937 123.873 119.950 -0.023 0.000 2.628 26 F HA 0.842 5.369 4.527 -0.000 0.000 0.309 26 F C -3.001 172.800 175.800 0.001 0.000 1.108 26 F CA -2.908 55.096 58.000 0.005 0.000 0.971 26 F CB 1.755 40.785 39.000 0.049 0.000 1.279 26 F HN 0.248 nan 8.300 nan 0.000 0.441 27 P HA -0.004 nan 4.420 nan 0.000 0.262 27 P C -0.321 177.024 177.300 0.074 0.000 1.199 27 P CA 0.219 63.364 63.100 0.074 0.000 0.763 27 P CB 0.911 32.648 31.700 0.062 0.000 0.790 28 S N 4.801 120.491 115.700 -0.017 0.000 2.962 28 S HA 0.166 4.636 4.470 -0.000 0.000 0.320 28 S C 0.499 174.995 174.600 -0.173 0.000 1.186 28 S CA 0.095 58.259 58.200 -0.060 0.000 1.180 28 S CB -0.959 62.204 63.200 -0.062 0.000 1.491 28 S HN 0.267 nan 8.310 nan 0.000 0.556 29 I N 2.342 122.809 120.570 -0.171 0.000 2.619 29 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 29 I C -0.452 175.561 176.117 -0.172 0.000 1.100 29 I CA -0.855 60.252 61.300 -0.320 0.000 1.043 29 I CB 1.832 39.674 38.000 -0.263 0.000 1.239 29 I HN 0.003 nan 8.210 nan 0.000 0.420 30 V N 4.236 124.041 119.914 -0.181 0.000 2.349 30 V HA 0.595 4.715 4.120 -0.000 0.000 0.284 30 V C 0.605 176.657 176.094 -0.070 0.000 1.014 30 V CA -0.500 61.742 62.300 -0.096 0.000 0.826 30 V CB 1.537 33.310 31.823 -0.082 0.000 1.009 30 V HN 0.946 nan 8.190 nan 0.000 0.431 31 G N 3.905 112.693 108.800 -0.020 0.000 2.448 31 G HA2 0.651 4.611 3.960 -0.000 0.000 0.285 31 G HA3 0.651 4.611 3.960 -0.000 0.000 0.285 31 G C -0.568 174.382 174.900 0.082 0.000 1.176 31 G CA -0.507 44.597 45.100 0.008 0.000 0.852 31 G HN 0.531 nan 8.290 nan 0.000 0.530 32 R N 1.254 121.786 120.500 0.053 0.000 2.599 32 R HA 0.473 4.813 4.340 -0.000 0.000 0.295 32 R C -2.382 173.959 176.300 0.067 0.000 0.963 32 R CA -1.952 54.195 56.100 0.079 0.000 0.883 32 R CB 2.180 32.496 30.300 0.027 0.000 1.171 32 R HN 0.337 nan 8.270 nan 0.000 0.450 33 P HA 0.060 nan 4.420 nan 0.000 0.268 33 P C -0.586 176.713 177.300 -0.003 0.000 1.204 33 P CA 0.054 63.199 63.100 0.076 0.000 0.768 33 P CB 0.817 32.613 31.700 0.160 0.000 0.842 34 R N 1.440 121.893 120.500 -0.079 0.000 2.427 34 R HA 0.180 4.520 4.340 -0.000 0.000 0.262 34 R C -0.120 175.947 176.300 -0.389 0.000 0.943 34 R CA -0.067 55.886 56.100 -0.245 0.000 1.081 34 R CB -0.049 30.033 30.300 -0.362 0.000 1.166 34 R HN 0.681 nan 8.270 nan 0.000 0.534 35 H N -0.110 118.966 119.070 0.009 0.000 3.017 35 H HA 0.158 4.714 4.556 -0.000 0.000 0.340 35 H C -0.779 174.558 175.328 0.014 0.000 1.014 35 H CA -0.764 55.288 56.048 0.008 0.000 1.341 35 H CB 1.512 31.274 29.762 0.001 0.000 1.739 35 H HN -0.245 nan 8.280 nan 0.000 0.506 36 Q N 2.526 122.397 119.800 0.117 0.000 2.534 36 Q HA 0.321 4.661 4.340 -0.000 0.000 0.223 36 Q C 0.063 176.102 176.000 0.066 0.000 1.239 36 Q CA -0.173 55.675 55.803 0.075 0.000 0.936 36 Q CB 0.700 29.466 28.738 0.047 0.000 1.457 36 Q HN 0.844 nan 8.270 nan 0.000 0.547 37 G N -0.352 108.489 108.800 0.069 0.000 2.659 37 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 37 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 37 G C -0.729 174.198 174.900 0.046 0.000 1.369 37 G CA -0.722 44.405 45.100 0.046 0.000 0.937 37 G HN 0.264 nan 8.290 nan 0.000 0.485 38 V N 0.005 119.939 119.914 0.032 0.000 2.405 38 V HA 0.435 4.555 4.120 -0.000 0.000 0.264 38 V C 0.444 176.559 176.094 0.034 0.000 1.048 38 V CA -0.894 61.426 62.300 0.033 0.000 0.966 38 V CB 0.887 32.724 31.823 0.023 0.000 1.015 38 V HN 0.590 nan 8.190 nan 0.000 0.477 39 M N 5.114 124.745 119.600 0.053 0.000 2.760 39 M HA 0.152 4.632 4.480 -0.000 0.000 0.314 39 M C 0.099 176.423 176.300 0.040 0.000 1.582 39 M CA 0.073 55.404 55.300 0.051 0.000 1.484 39 M CB 0.182 32.837 32.600 0.092 0.000 1.621 39 M HN 0.623 nan 8.290 nan 0.000 0.470 40 V N 4.261 124.190 119.914 0.024 0.000 2.500 40 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 40 V C 1.369 177.475 176.094 0.019 0.000 0.977 40 V CA 1.261 63.572 62.300 0.018 0.000 1.151 40 V CB -1.046 30.784 31.823 0.011 0.000 1.013 40 V HN 1.117 nan 8.190 nan 0.000 0.467 41 G N 4.108 112.920 108.800 0.020 0.000 4.003 41 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.204 41 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.204 41 G C -0.252 174.658 174.900 0.017 0.000 1.077 41 G CA -0.466 44.645 45.100 0.019 0.000 0.872 41 G HN 0.462 nan 8.290 nan 0.000 0.350 42 M N 1.481 121.094 119.600 0.023 0.000 2.494 42 M HA 0.698 5.178 4.480 -0.000 0.000 0.300 42 M C 1.273 177.578 176.300 0.009 0.000 1.189 42 M CA 0.327 55.634 55.300 0.012 0.000 0.982 42 M CB 1.297 33.904 32.600 0.012 0.000 1.534 42 M HN 0.287 nan 8.290 nan 0.000 0.488 43 G N -0.716 108.082 108.800 -0.003 0.000 2.735 43 G HA2 0.224 4.184 3.960 -0.000 0.000 0.192 43 G HA3 0.224 4.184 3.960 -0.000 0.000 0.192 43 G C -0.296 174.603 174.900 -0.002 0.000 1.547 43 G CA -0.432 44.666 45.100 -0.002 0.000 1.080 43 G HN 0.538 nan 8.290 nan 0.000 0.569 44 Q N -0.080 119.716 119.800 -0.007 0.000 2.421 44 Q HA 0.262 4.602 4.340 -0.000 0.000 0.255 44 Q C -0.247 175.728 176.000 -0.043 0.000 1.013 44 Q CA 0.308 56.106 55.803 -0.009 0.000 0.895 44 Q CB 1.393 30.127 28.738 -0.007 0.000 1.271 44 Q HN 0.237 nan 8.270 nan 0.000 0.460 45 K N 1.422 121.789 120.400 -0.055 0.000 2.395 45 K HA 0.147 4.467 4.320 -0.000 0.000 0.247 45 K C 0.217 176.735 176.600 -0.137 0.000 0.973 45 K CA -0.373 55.818 56.287 -0.160 0.000 0.828 45 K CB 1.329 33.643 32.500 -0.311 0.000 1.272 45 K HN 0.575 nan 8.250 nan 0.000 0.439 46 D N -0.562 119.726 120.400 -0.187 0.000 2.290 46 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 46 D C 0.211 176.444 176.300 -0.111 0.000 0.967 46 D CA 0.316 54.240 54.000 -0.125 0.000 0.893 46 D CB 0.384 41.110 40.800 -0.123 0.000 1.037 46 D HN 0.213 nan 8.370 nan 0.000 0.477 47 S N -2.000 113.578 115.700 -0.204 0.000 2.578 47 S HA 0.486 4.956 4.470 -0.000 0.000 0.272 47 S C -2.312 172.159 174.600 -0.214 0.000 1.145 47 S CA -0.770 57.370 58.200 -0.099 0.000 0.835 47 S CB 0.750 63.910 63.200 -0.066 0.000 1.104 47 S HN 0.173 nan 8.310 nan 0.000 0.458 48 Y N 1.183 121.420 120.300 -0.105 0.000 2.361 48 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 48 Y C -0.058 175.737 175.900 -0.175 0.000 0.965 48 Y CA -0.796 57.217 58.100 -0.145 0.000 1.091 48 Y CB 1.830 40.221 38.460 -0.116 0.000 1.182 48 Y HN 0.422 nan 8.280 nan 0.000 0.450 49 V N 2.820 122.652 119.914 -0.136 0.000 2.732 49 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 49 V C 0.666 176.667 176.094 -0.156 0.000 1.053 49 V CA -0.024 62.183 62.300 -0.155 0.000 0.957 49 V CB 1.040 32.737 31.823 -0.210 0.000 1.018 49 V HN 1.087 nan 8.190 nan 0.000 0.452 50 G N 3.891 112.697 108.800 0.010 0.000 2.556 50 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.283 50 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.283 50 G C 0.291 175.200 174.900 0.016 0.000 1.177 50 G CA 0.797 45.955 45.100 0.096 0.000 0.978 50 G HN 0.750 nan 8.290 nan 0.000 0.554 51 D N 0.888 121.298 120.400 0.017 0.000 2.289 51 D HA 0.172 4.812 4.640 -0.000 0.000 0.207 51 D C 2.187 178.474 176.300 -0.022 0.000 0.966 51 D CA 0.914 54.917 54.000 0.005 0.000 0.868 51 D CB 0.071 40.888 40.800 0.029 0.000 0.943 51 D HN 0.388 nan 8.370 nan 0.000 0.514 52 E N 0.781 120.963 120.200 -0.031 0.000 2.097 52 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 52 E C 2.077 178.636 176.600 -0.069 0.000 1.000 52 E CA 1.195 57.601 56.400 0.011 0.000 0.804 52 E CB -0.159 29.610 29.700 0.114 0.000 0.740 52 E HN 0.338 nan 8.360 nan 0.000 0.454 53 A N 0.448 123.236 122.820 -0.052 0.000 1.930 53 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 53 A C 2.071 179.592 177.584 -0.106 0.000 1.176 53 A CA 1.150 53.126 52.037 -0.101 0.000 0.632 53 A CB -0.239 18.723 19.000 -0.064 0.000 0.819 53 A HN 0.082 nan 8.150 nan 0.000 0.445 54 Q N 0.502 120.263 119.800 -0.066 0.000 2.472 54 Q HA -0.041 4.299 4.340 -0.000 0.000 0.208 54 Q C 2.038 178.009 176.000 -0.049 0.000 0.958 54 Q CA 1.344 57.120 55.803 -0.046 0.000 0.932 54 Q CB -0.345 28.384 28.738 -0.016 0.000 1.007 54 Q HN 0.797 nan 8.270 nan 0.000 0.508 55 S N -0.625 115.035 115.700 -0.067 0.000 2.356 55 S HA -0.025 4.445 4.470 -0.000 0.000 0.219 55 S C 1.379 175.917 174.600 -0.103 0.000 1.036 55 S CA 0.520 58.677 58.200 -0.071 0.000 0.965 55 S CB -0.193 62.969 63.200 -0.064 0.000 0.864 55 S HN 0.231 nan 8.310 nan 0.000 0.471 56 K N 2.026 122.319 120.400 -0.179 0.000 2.504 56 K HA 0.179 4.499 4.320 -0.000 0.000 0.199 56 K C 2.000 178.500 176.600 -0.167 0.000 1.028 56 K CA -0.084 56.071 56.287 -0.219 0.000 1.164 56 K CB -0.056 32.187 32.500 -0.427 0.000 0.877 56 K HN 0.503 nan 8.250 nan 0.000 0.508 57 R N 0.083 120.514 120.500 -0.115 0.000 2.198 57 R HA -0.202 4.138 4.340 -0.000 0.000 0.258 57 R C 1.795 178.066 176.300 -0.047 0.000 1.173 57 R CA 1.881 57.937 56.100 -0.074 0.000 0.991 57 R CB -1.003 29.270 30.300 -0.045 0.000 0.879 57 R HN 0.225 nan 8.270 nan 0.000 0.460 58 G N 2.593 111.371 108.800 -0.036 0.000 2.404 58 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 58 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 58 G C 1.654 176.561 174.900 0.012 0.000 1.189 58 G CA 0.768 45.864 45.100 -0.006 0.000 0.789 58 G HN 0.498 nan 8.290 nan 0.000 0.533 59 I N -1.038 119.537 120.570 0.009 0.000 3.444 59 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 59 I C 0.657 176.767 176.117 -0.011 0.000 1.302 59 I CA -0.041 61.302 61.300 0.071 0.000 1.368 59 I CB -0.207 37.850 38.000 0.096 0.000 1.048 59 I HN -0.032 nan 8.210 nan 0.000 0.487 60 L N 0.915 122.100 121.223 -0.062 0.000 2.397 60 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 60 L C 0.128 176.968 176.870 -0.051 0.000 1.040 60 L CA -0.780 54.016 54.840 -0.072 0.000 0.800 60 L CB 1.519 43.508 42.059 -0.115 0.000 1.324 60 L HN 0.133 nan 8.230 nan 0.000 0.469 61 T N -0.207 114.323 114.554 -0.040 0.000 2.864 61 T HA 0.585 4.935 4.350 -0.000 0.000 0.310 61 T C -0.492 174.185 174.700 -0.038 0.000 1.040 61 T CA -0.619 61.462 62.100 -0.032 0.000 0.977 61 T CB 0.463 69.316 68.868 -0.026 0.000 0.976 61 T HN 0.235 nan 8.240 nan 0.000 0.459 62 L N 2.727 123.922 121.223 -0.048 0.000 2.357 62 L HA 0.632 4.971 4.340 -0.000 0.000 0.273 62 L C 0.346 177.161 176.870 -0.091 0.000 1.080 62 L CA -0.807 53.976 54.840 -0.094 0.000 0.803 62 L CB 1.027 43.020 42.059 -0.110 0.000 1.174 62 L HN 0.543 nan 8.230 nan 0.000 0.443 63 K N 1.810 122.113 120.400 -0.163 0.000 2.501 63 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 63 K C -1.649 174.816 176.600 -0.226 0.000 0.934 63 K CA -0.629 55.596 56.287 -0.103 0.000 0.797 63 K CB 2.233 34.696 32.500 -0.062 0.000 1.270 63 K HN 0.257 nan 8.250 nan 0.000 0.431 64 Y N 2.362 122.637 120.300 -0.042 0.000 2.676 64 Y HA 0.172 4.722 4.550 -0.000 0.000 0.338 64 Y C -1.725 174.126 175.900 -0.081 0.000 1.057 64 Y CA -1.936 56.130 58.100 -0.058 0.000 1.314 64 Y CB 0.809 39.236 38.460 -0.055 0.000 1.164 64 Y HN 0.536 nan 8.280 nan 0.000 0.509 65 P HA -0.101 nan 4.420 nan 0.000 0.222 65 P C -0.170 177.043 177.300 -0.146 0.000 1.147 65 P CA 1.474 64.501 63.100 -0.123 0.000 0.790 65 P CB 0.323 31.909 31.700 -0.190 0.000 0.780 66 I N -0.525 120.001 120.570 -0.074 0.000 2.750 66 I HA 0.161 4.331 4.170 -0.000 0.000 0.279 66 I C 0.128 176.248 176.117 0.005 0.000 1.206 66 I CA -0.726 60.527 61.300 -0.078 0.000 1.101 66 I CB 0.594 38.541 38.000 -0.089 0.000 1.431 66 I HN -0.261 nan 8.210 nan 0.000 0.551 67 E N 5.126 125.349 120.200 0.038 0.000 2.406 67 E HA -0.002 4.348 4.350 -0.000 0.000 0.258 67 E C 0.407 177.120 176.600 0.189 0.000 1.043 67 E CA 0.552 57.028 56.400 0.125 0.000 0.929 67 E CB 0.099 29.909 29.700 0.183 0.000 0.969 67 E HN 0.477 nan 8.360 nan 0.000 0.462 68 H N 2.107 121.166 119.070 -0.019 0.000 2.899 68 H HA -0.237 4.319 4.556 -0.000 0.000 0.282 68 H C 1.012 176.360 175.328 0.032 0.000 1.198 68 H CA 0.569 56.614 56.048 -0.005 0.000 1.140 68 H CB -1.266 28.486 29.762 -0.016 0.000 1.317 68 H HN 0.881 nan 8.280 nan 0.000 0.375 69 G N -0.277 108.577 108.800 0.089 0.000 2.157 69 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 69 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 69 G C 0.035 174.978 174.900 0.072 0.000 0.979 69 G CA 0.241 45.388 45.100 0.078 0.000 0.650 69 G HN 0.360 nan 8.290 nan 0.000 0.529 70 I N 1.426 122.035 120.570 0.065 0.000 2.378 70 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 70 I C 0.858 176.958 176.117 -0.028 0.000 0.992 70 I CA -1.467 59.862 61.300 0.048 0.000 1.154 70 I CB 1.454 39.493 38.000 0.064 0.000 1.315 70 I HN 0.003 nan 8.210 nan 0.000 0.448 71 I N 6.146 126.661 120.570 -0.092 0.000 2.494 71 I HA 0.010 4.180 4.170 -0.000 0.000 0.289 71 I C 1.131 177.016 176.117 -0.387 0.000 1.106 71 I CA 0.331 61.416 61.300 -0.358 0.000 1.369 71 I CB 0.226 37.803 38.000 -0.705 0.000 1.410 71 I HN 0.612 nan 8.210 nan 0.000 0.523 72 T N 3.133 117.504 114.554 -0.305 0.000 3.037 72 T HA 0.057 4.407 4.350 -0.000 0.000 0.251 72 T C 0.529 175.101 174.700 -0.214 0.000 1.079 72 T CA 0.190 62.187 62.100 -0.171 0.000 1.067 72 T CB -0.166 68.661 68.868 -0.068 0.000 0.948 72 T HN 0.520 nan 8.240 nan 0.000 0.496 73 N N -0.949 117.530 118.700 -0.369 0.000 2.324 73 N HA 0.287 5.027 4.740 -0.000 0.000 0.285 73 N C -1.092 174.150 175.510 -0.448 0.000 1.076 73 N CA -0.797 52.083 53.050 -0.283 0.000 0.864 73 N CB 1.062 39.482 38.487 -0.112 0.000 1.632 73 N HN 0.024 nan 8.380 nan 0.000 0.478 74 W N 0.881 122.191 121.300 0.017 0.000 2.640 74 W HA 0.143 4.803 4.660 -0.000 0.000 0.268 74 W C 1.679 178.215 176.519 0.027 0.000 1.263 74 W CA 0.064 57.426 57.345 0.028 0.000 1.344 74 W CB 0.143 29.646 29.460 0.072 0.000 1.093 74 W HN 0.704 nan 8.180 nan 0.000 0.603 75 D N 0.716 121.222 120.400 0.177 0.000 2.087 75 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 75 D C 1.687 178.019 176.300 0.054 0.000 0.993 75 D CA 2.263 56.331 54.000 0.113 0.000 0.828 75 D CB -0.089 40.756 40.800 0.075 0.000 0.968 75 D HN -0.106 nan 8.370 nan 0.000 0.448 76 D N -0.346 120.046 120.400 -0.013 0.000 2.104 76 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 76 D C 2.081 178.314 176.300 -0.112 0.000 0.994 76 D CA 0.867 54.831 54.000 -0.060 0.000 0.830 76 D CB -0.421 40.324 40.800 -0.092 0.000 0.959 76 D HN 0.276 nan 8.370 nan 0.000 0.452 77 M N 1.278 120.750 119.600 -0.212 0.000 2.073 77 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 77 M C 1.972 178.087 176.300 -0.308 0.000 1.070 77 M CA 1.563 56.605 55.300 -0.430 0.000 1.103 77 M CB -0.316 31.913 32.600 -0.617 0.000 1.321 77 M HN -0.043 nan 8.290 nan 0.000 0.405 78 E N -0.396 119.855 120.200 0.084 0.000 2.097 78 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 78 E C 1.935 178.808 176.600 0.456 0.000 1.000 78 E CA 1.686 58.338 56.400 0.420 0.000 0.804 78 E CB -0.059 29.881 29.700 0.400 0.000 0.740 78 E HN 0.539 nan 8.360 nan 0.000 0.454 79 K N 0.123 120.665 120.400 0.236 0.000 2.097 79 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 79 K C 2.239 178.964 176.600 0.209 0.000 1.049 79 K CA 1.286 57.702 56.287 0.215 0.000 0.933 79 K CB -0.130 32.408 32.500 0.064 0.000 0.717 79 K HN 0.222 nan 8.250 nan 0.000 0.442 80 I N -0.054 120.554 120.570 0.064 0.000 2.118 80 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 80 I C 2.105 178.317 176.117 0.158 0.000 1.070 80 I CA 1.333 62.682 61.300 0.082 0.000 1.327 80 I CB -0.406 37.509 38.000 -0.142 0.000 1.034 80 I HN 0.337 nan 8.210 nan 0.000 0.405 81 W N 0.495 121.855 121.300 0.100 0.000 2.374 81 W HA -0.181 4.479 4.660 -0.000 0.000 0.288 81 W C 2.560 178.818 176.519 -0.435 0.000 1.218 81 W CA 1.311 58.519 57.345 -0.229 0.000 1.245 81 W CB -1.461 27.919 29.460 -0.134 0.000 1.126 81 W HN 0.362 nan 8.180 nan 0.000 0.545 82 H N -1.628 117.521 119.070 0.132 0.000 2.421 82 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 82 H C 2.223 177.683 175.328 0.221 0.000 1.087 82 H CA 2.361 58.571 56.048 0.269 0.000 1.330 82 H CB -0.043 30.021 29.762 0.503 0.000 1.388 82 H HN 0.003 nan 8.280 nan 0.000 0.526 83 H N -0.841 118.335 119.070 0.176 0.000 2.372 83 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 83 H C 2.043 177.298 175.328 -0.121 0.000 1.065 83 H CA 1.835 57.883 56.048 -0.000 0.000 1.364 83 H CB -0.232 29.434 29.762 -0.159 0.000 1.406 83 H HN 0.257 nan 8.280 nan 0.000 0.521 84 T N 0.544 114.955 114.554 -0.240 0.000 2.607 84 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 84 T C 1.684 176.116 174.700 -0.446 0.000 1.049 84 T CA 1.978 63.911 62.100 -0.278 0.000 1.162 84 T CB -0.551 68.116 68.868 -0.334 0.000 0.863 84 T HN 0.181 nan 8.240 nan 0.000 0.424 85 F N -0.073 119.679 119.950 -0.331 0.000 2.074 85 F HA 0.102 4.629 4.527 -0.000 0.000 0.293 85 F C 2.309 177.872 175.800 -0.396 0.000 1.116 85 F CA 0.599 58.314 58.000 -0.475 0.000 1.212 85 F CB -1.061 37.468 39.000 -0.785 0.000 0.998 85 F HN 0.124 nan 8.300 nan 0.000 0.471 86 Y N 0.133 120.445 120.300 0.020 0.000 2.243 86 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 86 Y C 2.002 177.881 175.900 -0.035 0.000 1.124 86 Y CA 1.499 59.602 58.100 0.006 0.000 1.159 86 Y CB -1.079 37.395 38.460 0.023 0.000 1.008 86 Y HN 0.124 nan 8.280 nan 0.000 0.527 87 N N -1.183 117.537 118.700 0.033 0.000 2.436 87 N HA -0.062 4.678 4.740 -0.000 0.000 0.178 87 N C 1.500 176.941 175.510 -0.116 0.000 1.026 87 N CA 0.558 53.592 53.050 -0.027 0.000 0.880 87 N CB 0.165 38.644 38.487 -0.014 0.000 1.061 87 N HN 0.132 nan 8.380 nan 0.000 0.434 88 E N 1.490 121.529 120.200 -0.267 0.000 2.021 88 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 88 E C 2.044 178.595 176.600 -0.081 0.000 0.971 88 E CA 0.674 56.951 56.400 -0.205 0.000 0.825 88 E CB -0.448 29.072 29.700 -0.299 0.000 0.788 88 E HN 0.270 nan 8.360 nan 0.000 0.460 89 L N 0.274 121.450 121.223 -0.079 0.000 2.362 89 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 89 L C 0.864 177.750 176.870 0.027 0.000 1.134 89 L CA 0.445 55.273 54.840 -0.019 0.000 0.807 89 L CB -0.309 41.691 42.059 -0.099 0.000 0.927 89 L HN 0.187 nan 8.230 nan 0.000 0.447 90 R N -1.278 119.234 120.500 0.021 0.000 4.000 90 R HA -0.168 4.172 4.340 -0.000 0.000 0.362 90 R C -0.055 176.305 176.300 0.099 0.000 1.183 90 R CA 0.833 56.974 56.100 0.069 0.000 1.011 90 R CB -2.337 28.000 30.300 0.061 0.000 1.501 90 R HN 0.429 nan 8.270 nan 0.000 0.553 91 V N -4.340 115.615 119.914 0.068 0.000 3.229 91 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 91 V C -0.052 176.067 176.094 0.041 0.000 1.206 91 V CA -0.520 61.836 62.300 0.093 0.000 1.051 91 V CB 2.056 33.941 31.823 0.103 0.000 1.183 91 V HN 0.095 nan 8.190 nan 0.000 0.466 92 A N 0.920 123.788 122.820 0.080 0.000 2.271 92 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 92 A C -1.249 176.256 177.584 -0.131 0.000 1.245 92 A CA -1.692 50.328 52.037 -0.029 0.000 0.857 92 A CB 0.769 19.806 19.000 0.062 0.000 1.175 92 A HN 0.752 nan 8.150 nan 0.000 0.512 93 P HA -0.296 nan 4.420 nan 0.000 0.218 93 P C 1.017 178.083 177.300 -0.391 0.000 1.152 93 P CA 1.868 64.541 63.100 -0.710 0.000 0.857 93 P CB 0.125 31.056 31.700 -1.282 0.000 0.787 94 E N 0.900 120.948 120.200 -0.254 0.000 2.265 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 94 E C 1.393 177.865 176.600 -0.214 0.000 0.996 94 E CA 1.077 57.367 56.400 -0.183 0.000 0.832 94 E CB -0.793 28.849 29.700 -0.096 0.000 0.756 94 E HN 0.475 nan 8.360 nan 0.000 0.491 95 E N 0.972 120.975 120.200 -0.329 0.000 2.463 95 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 95 E C -0.258 175.957 176.600 -0.640 0.000 1.041 95 E CA -0.034 56.092 56.400 -0.456 0.000 0.879 95 E CB -0.183 29.247 29.700 -0.450 0.000 0.997 95 E HN 0.278 nan 8.360 nan 0.000 0.478 96 H N 1.452 120.400 119.070 -0.202 0.000 2.800 96 H HA 0.402 4.958 4.556 -0.000 0.000 0.322 96 H C -2.517 172.618 175.328 -0.322 0.000 0.979 96 H CA -2.366 53.537 56.048 -0.241 0.000 1.277 96 H CB 1.611 31.218 29.762 -0.257 0.000 1.484 96 H HN -0.022 nan 8.280 nan 0.000 0.512 97 P HA 0.000 nan 4.420 nan 0.000 0.265 97 P C -0.344 176.709 177.300 -0.412 0.000 1.193 97 P CA 0.443 63.173 63.100 -0.617 0.000 0.765 97 P CB 0.655 31.545 31.700 -1.350 0.000 0.823 98 T N 3.990 118.493 114.554 -0.084 0.000 2.930 98 T HA 0.365 4.715 4.350 -0.000 0.000 0.313 98 T C -0.386 174.500 174.700 0.310 0.000 1.019 98 T CA -0.465 61.686 62.100 0.084 0.000 1.004 98 T CB 0.202 69.070 68.868 0.001 0.000 0.987 98 T HN 0.218 nan 8.240 nan 0.000 0.456 99 L N 5.052 126.516 121.223 0.401 0.000 2.292 99 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 99 L C -0.995 175.964 176.870 0.149 0.000 1.065 99 L CA -0.516 54.521 54.840 0.327 0.000 0.806 99 L CB 0.461 42.688 42.059 0.280 0.000 1.175 99 L HN 0.552 nan 8.230 nan 0.000 0.431 100 L N 2.797 124.086 121.223 0.111 0.000 2.257 100 L HA 0.679 5.019 4.340 -0.000 0.000 0.257 100 L C -0.100 176.822 176.870 0.086 0.000 1.033 100 L CA -0.798 54.088 54.840 0.076 0.000 0.835 100 L CB 2.343 44.417 42.059 0.026 0.000 1.398 100 L HN 0.580 nan 8.230 nan 0.000 0.429 101 T N -2.336 112.278 114.554 0.099 0.000 2.942 101 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 101 T C -0.766 173.980 174.700 0.076 0.000 1.044 101 T CA -0.753 61.392 62.100 0.074 0.000 1.023 101 T CB 2.256 71.170 68.868 0.077 0.000 1.123 101 T HN 0.756 nan 8.240 nan 0.000 0.512 102 E N 0.160 120.387 120.200 0.045 0.000 2.433 102 E HA 0.668 5.018 4.350 -0.000 0.000 0.273 102 E C -0.788 175.820 176.600 0.014 0.000 0.950 102 E CA -1.661 54.770 56.400 0.052 0.000 0.796 102 E CB 1.621 31.354 29.700 0.055 0.000 1.330 102 E HN 0.872 nan 8.360 nan 0.000 0.455 103 A N 1.600 124.435 122.820 0.024 0.000 2.445 103 A HA 0.275 4.595 4.320 -0.000 0.000 0.242 103 A C -1.747 175.802 177.584 -0.059 0.000 1.075 103 A CA -1.065 50.963 52.037 -0.016 0.000 0.777 103 A CB -0.215 18.812 19.000 0.045 0.000 1.013 103 A HN 0.620 nan 8.150 nan 0.000 0.493 104 P HA -0.085 nan 4.420 nan 0.000 0.219 104 P C 0.475 177.744 177.300 -0.051 0.000 1.146 104 P CA 1.139 64.143 63.100 -0.160 0.000 0.808 104 P CB 0.096 31.593 31.700 -0.337 0.000 0.779 105 L N -2.045 119.188 121.223 0.017 0.000 3.017 105 L HA 0.232 4.572 4.340 -0.000 0.000 0.255 105 L C 0.470 177.373 176.870 0.056 0.000 1.247 105 L CA -0.527 54.340 54.840 0.046 0.000 1.038 105 L CB -0.475 41.630 42.059 0.075 0.000 1.380 105 L HN -0.148 nan 8.230 nan 0.000 0.548 106 N N 2.003 120.735 118.700 0.052 0.000 2.452 106 N HA 0.153 4.893 4.740 -0.000 0.000 0.266 106 N C -2.297 173.265 175.510 0.086 0.000 1.175 106 N CA -1.104 51.992 53.050 0.078 0.000 0.945 106 N CB 0.699 39.234 38.487 0.080 0.000 1.063 106 N HN -0.074 nan 8.380 nan 0.000 0.472 107 P HA 0.020 nan 4.420 nan 0.000 0.267 107 P C 0.507 177.869 177.300 0.103 0.000 1.200 107 P CA -0.083 63.075 63.100 0.097 0.000 0.772 107 P CB 0.660 32.425 31.700 0.108 0.000 0.855 108 K N 2.000 122.448 120.400 0.080 0.000 2.020 108 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 108 K C 1.955 178.600 176.600 0.074 0.000 1.050 108 K CA 2.051 58.380 56.287 0.069 0.000 0.929 108 K CB -0.843 31.686 32.500 0.050 0.000 0.714 108 K HN 0.495 nan 8.250 nan 0.000 0.443 109 A N 2.250 125.113 122.820 0.072 0.000 1.958 109 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 109 A C 1.818 179.453 177.584 0.086 0.000 1.178 109 A CA 2.198 54.269 52.037 0.057 0.000 0.642 109 A CB -0.603 18.439 19.000 0.071 0.000 0.816 109 A HN 0.308 nan 8.150 nan 0.000 0.453 110 N N -0.810 118.015 118.700 0.210 0.000 2.171 110 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 110 N C 1.792 177.502 175.510 0.333 0.000 1.021 110 N CA 1.408 54.705 53.050 0.411 0.000 0.854 110 N CB -0.540 38.196 38.487 0.414 0.000 0.994 110 N HN 0.678 nan 8.380 nan 0.000 0.426 111 R N 1.411 122.031 120.500 0.201 0.000 2.080 111 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 111 R C 1.595 177.963 176.300 0.113 0.000 1.137 111 R CA 1.671 57.858 56.100 0.144 0.000 0.943 111 R CB -0.064 30.287 30.300 0.085 0.000 0.846 111 R HN 0.314 nan 8.270 nan 0.000 0.431 112 E N -0.134 120.113 120.200 0.078 0.000 2.106 112 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 112 E C 1.968 178.574 176.600 0.009 0.000 0.984 112 E CA 1.136 57.576 56.400 0.066 0.000 0.806 112 E CB 0.019 29.746 29.700 0.046 0.000 0.750 112 E HN 0.132 nan 8.360 nan 0.000 0.458 113 K N 1.422 121.739 120.400 -0.138 0.000 2.103 113 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 113 K C 2.202 178.655 176.600 -0.245 0.000 1.052 113 K CA 1.151 57.196 56.287 -0.405 0.000 0.945 113 K CB -0.126 31.733 32.500 -1.068 0.000 0.722 113 K HN 0.182 nan 8.250 nan 0.000 0.443 114 M N -1.250 118.395 119.600 0.075 0.000 2.159 114 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 114 M C 1.301 177.652 176.300 0.085 0.000 1.063 114 M CA 2.156 57.704 55.300 0.413 0.000 1.110 114 M CB -0.992 31.970 32.600 0.602 0.000 1.374 114 M HN -0.097 nan 8.290 nan 0.000 0.411 115 T N 0.726 115.306 114.554 0.043 0.000 2.915 115 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 115 T C 1.966 176.655 174.700 -0.018 0.000 1.071 115 T CA 1.417 63.512 62.100 -0.007 0.000 1.132 115 T CB -0.294 68.635 68.868 0.102 0.000 0.878 115 T HN 0.463 nan 8.240 nan 0.000 0.479 116 Q N 1.271 121.098 119.800 0.045 0.000 2.020 116 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 116 Q C 2.337 178.356 176.000 0.033 0.000 0.982 116 Q CA 1.490 57.336 55.803 0.072 0.000 0.838 116 Q CB -0.488 28.285 28.738 0.058 0.000 0.899 116 Q HN 0.532 nan 8.270 nan 0.000 0.423 117 I N 0.665 121.278 120.570 0.072 0.000 2.163 117 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 117 I C 2.641 178.794 176.117 0.061 0.000 1.085 117 I CA 1.028 62.403 61.300 0.125 0.000 1.347 117 I CB -0.399 37.865 38.000 0.439 0.000 1.044 117 I HN 0.260 nan 8.210 nan 0.000 0.408 118 M N 0.092 119.692 119.600 -0.000 0.000 2.110 118 M HA -0.262 4.218 4.480 -0.000 0.000 0.257 118 M C 2.409 178.534 176.300 -0.291 0.000 1.071 118 M CA 2.310 57.510 55.300 -0.166 0.000 1.096 118 M CB -1.204 31.129 32.600 -0.446 0.000 1.300 118 M HN 0.140 nan 8.290 nan 0.000 0.411 119 F N 0.140 119.955 119.950 -0.225 0.000 2.104 119 F HA -0.067 4.460 4.527 -0.000 0.000 0.288 119 F C 2.492 178.210 175.800 -0.137 0.000 1.107 119 F CA 1.094 58.956 58.000 -0.231 0.000 1.208 119 F CB -0.924 37.805 39.000 -0.452 0.000 1.033 119 F HN 0.224 nan 8.300 nan 0.000 0.478 120 E N -0.421 119.833 120.200 0.090 0.000 2.265 120 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 120 E C 1.899 178.482 176.600 -0.028 0.000 0.996 120 E CA 1.714 58.151 56.400 0.062 0.000 0.832 120 E CB -0.252 29.500 29.700 0.087 0.000 0.756 120 E HN 0.552 nan 8.360 nan 0.000 0.491 121 T N -2.040 112.427 114.554 -0.145 0.000 3.156 121 T HA 0.005 4.355 4.350 -0.000 0.000 0.236 121 T C 1.518 176.035 174.700 -0.306 0.000 0.978 121 T CA -0.156 61.766 62.100 -0.296 0.000 1.240 121 T CB -0.480 68.061 68.868 -0.544 0.000 0.951 121 T HN -0.031 nan 8.240 nan 0.000 0.420 122 F N 2.669 122.633 119.950 0.023 0.000 2.502 122 F HA 0.299 4.826 4.527 -0.000 0.000 0.298 122 F C 1.544 177.238 175.800 -0.177 0.000 1.111 122 F CA 0.091 58.034 58.000 -0.094 0.000 1.445 122 F CB -1.312 37.571 39.000 -0.196 0.000 1.081 122 F HN 0.322 nan 8.300 nan 0.000 0.558 123 N N -0.283 118.412 118.700 -0.008 0.000 2.782 123 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 123 N C -0.158 175.309 175.510 -0.071 0.000 1.101 123 N CA 0.639 53.688 53.050 -0.002 0.000 0.764 123 N CB -1.647 36.849 38.487 0.014 0.000 1.122 123 N HN 0.121 nan 8.380 nan 0.000 0.561 124 V N -1.978 117.804 119.914 -0.220 0.000 2.928 124 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 124 V C -0.494 175.508 176.094 -0.154 0.000 1.105 124 V CA 0.046 62.156 62.300 -0.316 0.000 1.223 124 V CB 0.592 32.122 31.823 -0.488 0.000 0.930 124 V HN 0.132 nan 8.190 nan 0.000 0.499 125 P HA 0.215 nan 4.420 nan 0.000 0.221 125 P C 0.300 177.739 177.300 0.232 0.000 1.155 125 P CA 1.551 64.685 63.100 0.056 0.000 0.812 125 P CB 0.405 32.073 31.700 -0.054 0.000 0.801 126 A N -0.393 122.477 122.820 0.083 0.000 2.566 126 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 126 A C -0.864 176.809 177.584 0.148 0.000 1.059 126 A CA -0.536 51.645 52.037 0.240 0.000 0.691 126 A CB 1.168 20.268 19.000 0.167 0.000 1.282 126 A HN 0.100 nan 8.150 nan 0.000 0.401 127 M N 0.759 120.562 119.600 0.339 0.000 2.618 127 M HA 0.896 5.376 4.480 -0.000 0.000 0.281 127 M C -1.462 175.120 176.300 0.470 0.000 1.267 127 M CA -0.712 54.769 55.300 0.301 0.000 0.845 127 M CB 1.418 33.913 32.600 -0.175 0.000 1.732 127 M HN 0.863 nan 8.290 nan 0.000 0.461 128 Y N 0.327 120.744 120.300 0.194 0.000 2.553 128 Y HA 0.852 5.402 4.550 -0.000 0.000 0.347 128 Y C -1.900 174.015 175.900 0.024 0.000 1.019 128 Y CA -1.033 57.080 58.100 0.020 0.000 1.032 128 Y CB 2.254 40.606 38.460 -0.181 0.000 1.284 128 Y HN 0.762 nan 8.280 nan 0.000 0.466 129 V N 3.567 123.293 119.914 -0.314 0.000 2.487 129 V HA 0.930 5.050 4.120 -0.000 0.000 0.298 129 V C -0.741 175.155 176.094 -0.330 0.000 1.028 129 V CA -0.542 61.642 62.300 -0.192 0.000 0.860 129 V CB 1.022 32.775 31.823 -0.117 0.000 0.991 129 V HN 0.917 nan 8.190 nan 0.000 0.427 130 A N 4.708 127.467 122.820 -0.102 0.000 2.455 130 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 130 A C -0.671 176.906 177.584 -0.010 0.000 1.040 130 A CA -0.691 51.313 52.037 -0.056 0.000 0.697 130 A CB 1.113 20.163 19.000 0.084 0.000 1.265 130 A HN 0.816 nan 8.150 nan 0.000 0.407 131 I N 3.194 123.756 120.570 -0.014 0.000 2.671 131 I HA -0.103 4.066 4.170 -0.000 0.000 0.285 131 I C 1.648 177.745 176.117 -0.032 0.000 1.148 131 I CA 0.191 61.475 61.300 -0.027 0.000 1.386 131 I CB 0.296 38.271 38.000 -0.041 0.000 1.406 131 I HN 0.911 nan 8.210 nan 0.000 0.540 132 Q N 4.993 124.771 119.800 -0.037 0.000 2.084 132 Q HA -0.337 4.003 4.340 -0.000 0.000 0.215 132 Q C 2.311 178.295 176.000 -0.027 0.000 1.020 132 Q CA 2.586 58.374 55.803 -0.025 0.000 0.887 132 Q CB -0.224 28.490 28.738 -0.040 0.000 0.975 132 Q HN 0.927 nan 8.270 nan 0.000 0.413 133 A N 0.018 122.798 122.820 -0.067 0.000 1.972 133 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 133 A C 2.314 179.893 177.584 -0.009 0.000 1.169 133 A CA 1.472 53.484 52.037 -0.041 0.000 0.635 133 A CB -0.599 18.358 19.000 -0.072 0.000 0.810 133 A HN 0.247 nan 8.150 nan 0.000 0.446 134 V N 0.148 120.055 119.914 -0.011 0.000 2.343 134 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 134 V C 2.502 178.634 176.094 0.064 0.000 1.051 134 V CA 1.928 64.242 62.300 0.023 0.000 1.036 134 V CB -0.735 31.098 31.823 0.015 0.000 0.654 134 V HN 0.588 nan 8.190 nan 0.000 0.451 135 L N -0.270 120.979 121.223 0.045 0.000 2.201 135 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 135 L C 2.578 179.507 176.870 0.098 0.000 1.105 135 L CA 1.276 56.158 54.840 0.070 0.000 0.775 135 L CB -0.568 41.509 42.059 0.030 0.000 0.913 135 L HN 0.336 nan 8.230 nan 0.000 0.440 136 S N 0.430 116.171 115.700 0.069 0.000 2.345 136 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 136 S C 1.915 176.551 174.600 0.060 0.000 1.031 136 S CA 1.224 59.461 58.200 0.062 0.000 0.996 136 S CB -0.427 62.799 63.200 0.042 0.000 0.882 136 S HN 0.296 nan 8.310 nan 0.000 0.445 137 L N 0.283 121.542 121.223 0.060 0.000 2.129 137 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 137 L C 2.091 179.005 176.870 0.072 0.000 1.087 137 L CA 1.665 56.540 54.840 0.058 0.000 0.757 137 L CB -0.387 41.709 42.059 0.063 0.000 0.896 137 L HN 0.327 nan 8.230 nan 0.000 0.434 138 Y N -0.746 119.544 120.300 -0.017 0.000 2.395 138 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 138 Y C 2.276 178.158 175.900 -0.031 0.000 1.123 138 Y CA 0.822 58.903 58.100 -0.033 0.000 1.227 138 Y CB -0.178 38.248 38.460 -0.057 0.000 1.012 138 Y HN 0.254 nan 8.280 nan 0.000 0.552 139 A N -0.902 121.937 122.820 0.032 0.000 1.970 139 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 139 A C 2.295 179.850 177.584 -0.048 0.000 1.170 139 A CA 1.396 53.425 52.037 -0.013 0.000 0.645 139 A CB -1.031 17.999 19.000 0.051 0.000 0.816 139 A HN 0.442 nan 8.150 nan 0.000 0.447 140 S N -1.174 114.505 115.700 -0.034 0.000 2.603 140 S HA 0.287 4.757 4.470 -0.000 0.000 0.229 140 S C 1.529 176.078 174.600 -0.086 0.000 0.972 140 S CA 1.239 59.415 58.200 -0.041 0.000 0.935 140 S CB -0.628 62.564 63.200 -0.012 0.000 0.769 140 S HN 1.911 nan 8.310 nan 0.000 0.536 141 G N 1.822 110.521 108.800 -0.168 0.000 2.189 141 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 141 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 141 G C 0.099 174.896 174.900 -0.170 0.000 0.975 141 G CA 0.421 45.372 45.100 -0.249 0.000 0.644 141 G HN 0.965 nan 8.290 nan 0.000 0.537 142 R N -0.764 119.684 120.500 -0.087 0.000 2.758 142 R HA 0.699 5.039 4.340 -0.000 0.000 0.265 142 R C 1.113 177.417 176.300 0.006 0.000 1.016 142 R CA 0.057 56.132 56.100 -0.042 0.000 1.040 142 R CB 0.682 30.965 30.300 -0.030 0.000 1.152 142 R HN 0.335 nan 8.270 nan 0.000 0.503 143 T N -2.688 111.872 114.554 0.010 0.000 3.107 143 T HA 0.115 4.465 4.350 -0.000 0.000 0.249 143 T C 0.156 174.886 174.700 0.051 0.000 1.096 143 T CA 0.125 62.255 62.100 0.050 0.000 1.012 143 T CB 0.080 68.976 68.868 0.046 0.000 0.977 143 T HN 0.576 nan 8.240 nan 0.000 0.527 144 T N 0.047 114.611 114.554 0.017 0.000 2.923 144 T HA 0.679 5.029 4.350 -0.000 0.000 0.311 144 T C -0.125 174.591 174.700 0.026 0.000 1.183 144 T CA -0.111 62.007 62.100 0.029 0.000 1.020 144 T CB 1.925 70.731 68.868 -0.103 0.000 1.165 144 T HN 0.593 nan 8.240 nan 0.000 0.482 145 G N 1.000 109.828 108.800 0.047 0.000 2.373 145 G HA2 0.387 4.347 3.960 -0.000 0.000 0.250 145 G HA3 0.387 4.347 3.960 -0.000 0.000 0.250 145 G C -2.081 172.826 174.900 0.011 0.000 1.304 145 G CA -0.462 44.654 45.100 0.027 0.000 0.948 145 G HN 0.918 nan 8.290 nan 0.000 0.474 146 I N 0.595 121.166 120.570 0.002 0.000 2.563 146 I HA 0.556 4.726 4.170 -0.000 0.000 0.285 146 I C -1.118 175.003 176.117 0.007 0.000 1.123 146 I CA -0.843 60.451 61.300 -0.011 0.000 1.059 146 I CB 1.591 39.567 38.000 -0.040 0.000 1.229 146 I HN 0.380 nan 8.210 nan 0.000 0.442 147 V N 8.064 127.982 119.914 0.006 0.000 2.311 147 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 147 V C 0.004 176.114 176.094 0.027 0.000 1.022 147 V CA -0.555 61.755 62.300 0.016 0.000 0.830 147 V CB 1.352 33.180 31.823 0.009 0.000 1.012 147 V HN 0.529 nan 8.190 nan 0.000 0.452 148 L N 4.607 125.853 121.223 0.038 0.000 2.387 148 L HA 0.424 4.764 4.340 -0.000 0.000 0.267 148 L C 0.036 176.936 176.870 0.050 0.000 1.197 148 L CA 0.306 55.175 54.840 0.048 0.000 1.070 148 L CB 0.009 42.098 42.059 0.050 0.000 1.349 148 L HN 0.555 nan 8.230 nan 0.000 0.422 149 D N 1.743 122.188 120.400 0.075 0.000 2.441 149 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 149 D C -0.688 175.678 176.300 0.110 0.000 1.156 149 D CA 0.314 54.359 54.000 0.076 0.000 0.896 149 D CB 0.755 41.581 40.800 0.045 0.000 1.028 149 D HN 0.309 nan 8.370 nan 0.000 0.509 150 S N 2.306 118.038 115.700 0.052 0.000 2.594 150 S HA 0.691 5.161 4.470 -0.000 0.000 0.322 150 S C 0.324 174.925 174.600 0.000 0.000 1.085 150 S CA -0.598 57.621 58.200 0.031 0.000 1.116 150 S CB 0.605 63.809 63.200 0.008 0.000 0.979 150 S HN 0.476 nan 8.310 nan 0.000 0.465 151 G N 2.300 111.106 108.800 0.010 0.000 3.019 151 G HA2 0.228 4.188 3.960 -0.000 0.000 0.152 151 G HA3 0.228 4.188 3.960 -0.000 0.000 0.152 151 G C 0.490 175.365 174.900 -0.042 0.000 1.320 151 G CA -0.098 44.988 45.100 -0.023 0.000 1.013 151 G HN 0.576 nan 8.290 nan 0.000 0.593 152 D N -0.617 119.748 120.400 -0.058 0.000 2.120 152 D HA 0.006 4.646 4.640 -0.000 0.000 0.202 152 D C 2.380 178.605 176.300 -0.125 0.000 0.972 152 D CA 1.679 55.625 54.000 -0.090 0.000 0.837 152 D CB -0.462 40.281 40.800 -0.094 0.000 0.989 152 D HN 0.347 nan 8.370 nan 0.000 0.469 153 G N -0.492 108.224 108.800 -0.140 0.000 2.656 153 G HA2 0.248 4.208 3.960 -0.000 0.000 0.211 153 G HA3 0.248 4.208 3.960 -0.000 0.000 0.211 153 G C 0.330 175.222 174.900 -0.014 0.000 1.137 153 G CA 0.710 45.652 45.100 -0.263 0.000 0.802 153 G HN 0.266 nan 8.290 nan 0.000 0.527 154 V N -2.165 117.772 119.914 0.038 0.000 3.012 154 V HA 0.727 4.847 4.120 -0.000 0.000 0.307 154 V C -0.941 175.157 176.094 0.006 0.000 1.166 154 V CA -0.872 61.453 62.300 0.042 0.000 0.974 154 V CB 1.454 33.336 31.823 0.097 0.000 1.040 154 V HN -0.072 nan 8.190 nan 0.000 0.428 155 T N 2.400 116.882 114.554 -0.119 0.000 2.829 155 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 155 T C -1.001 173.567 174.700 -0.220 0.000 0.999 155 T CA -0.258 61.794 62.100 -0.080 0.000 0.983 155 T CB 1.087 69.915 68.868 -0.066 0.000 0.968 155 T HN 0.953 nan 8.240 nan 0.000 0.446 156 H N 1.091 120.155 119.070 -0.010 0.000 2.895 156 H HA 0.514 5.069 4.556 -0.000 0.000 0.373 156 H C -0.873 174.445 175.328 -0.017 0.000 1.174 156 H CA -0.947 55.092 56.048 -0.014 0.000 1.144 156 H CB 1.284 31.039 29.762 -0.012 0.000 1.793 156 H HN 0.464 nan 8.280 nan 0.000 0.551 157 N N 1.066 119.833 118.700 0.112 0.000 2.518 157 N HA 0.393 5.133 4.740 -0.000 0.000 0.254 157 N C -1.466 174.061 175.510 0.028 0.000 0.979 157 N CA -0.529 52.550 53.050 0.047 0.000 0.930 157 N CB 1.975 40.470 38.487 0.013 0.000 1.152 157 N HN 0.167 nan 8.380 nan 0.000 0.505 158 V N 3.536 123.451 119.914 0.003 0.000 2.313 158 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 158 V C -2.162 173.901 176.094 -0.053 0.000 1.017 158 V CA -1.806 60.467 62.300 -0.045 0.000 0.823 158 V CB 1.440 33.220 31.823 -0.070 0.000 1.010 158 V HN 0.494 nan 8.190 nan 0.000 0.443 159 P HA 0.466 nan 4.420 nan 0.000 0.275 159 P C -0.890 176.367 177.300 -0.071 0.000 1.228 159 P CA -0.109 62.952 63.100 -0.064 0.000 0.786 159 P CB 0.842 32.490 31.700 -0.085 0.000 0.927 160 I N 2.071 122.631 120.570 -0.017 0.000 2.722 160 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 160 I C -1.111 175.082 176.117 0.126 0.000 1.161 160 I CA -0.637 60.672 61.300 0.014 0.000 1.032 160 I CB 2.055 40.070 38.000 0.026 0.000 1.244 160 I HN 0.314 nan 8.210 nan 0.000 0.421 161 Y N 4.651 124.946 120.300 -0.008 0.000 2.361 161 Y HA 0.456 5.006 4.550 -0.000 0.000 0.328 161 Y C -0.799 175.126 175.900 0.042 0.000 1.044 161 Y CA -0.857 57.252 58.100 0.015 0.000 1.085 161 Y CB 1.320 39.785 38.460 0.007 0.000 1.194 161 Y HN 0.654 nan 8.280 nan 0.000 0.438 162 E N 4.524 124.927 120.200 0.337 0.000 2.937 162 E HA -0.192 4.157 4.350 -0.000 0.000 0.152 162 E C 0.745 177.461 176.600 0.194 0.000 1.769 162 E CA 1.455 57.995 56.400 0.234 0.000 0.688 162 E CB -1.433 28.423 29.700 0.259 0.000 1.091 162 E HN 1.264 nan 8.360 nan 0.000 0.362 163 G N 1.219 110.118 108.800 0.165 0.000 4.655 163 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.220 163 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.220 163 G C -0.028 174.981 174.900 0.181 0.000 1.403 163 G CA 0.447 45.642 45.100 0.159 0.000 0.931 163 G HN 0.600 nan 8.290 nan 0.000 0.654 164 Y N 2.972 123.298 120.300 0.043 0.000 2.310 164 Y HA 0.688 5.238 4.550 -0.000 0.000 0.326 164 Y C 0.527 176.429 175.900 0.004 0.000 1.151 164 Y CA -0.399 57.712 58.100 0.019 0.000 1.195 164 Y CB 1.109 39.578 38.460 0.015 0.000 1.210 164 Y HN 0.895 nan 8.280 nan 0.000 0.483 165 A N 6.177 128.665 122.820 -0.553 0.000 2.340 165 A HA 0.500 4.820 4.320 -0.000 0.000 0.268 165 A C -1.056 176.146 177.584 -0.637 0.000 1.100 165 A CA -0.678 51.081 52.037 -0.463 0.000 0.803 165 A CB -0.002 18.798 19.000 -0.333 0.000 1.043 165 A HN 0.835 nan 8.150 nan 0.000 0.488 166 L N 4.141 125.131 121.223 -0.388 0.000 2.287 166 L HA 0.279 4.619 4.340 -0.000 0.000 0.280 166 L C -1.291 175.356 176.870 -0.372 0.000 1.055 166 L CA -1.653 52.946 54.840 -0.402 0.000 0.863 166 L CB 1.378 43.243 42.059 -0.322 0.000 1.245 166 L HN 0.640 nan 8.230 nan 0.000 0.432 167 P HA -0.224 nan 4.420 nan 0.000 0.216 167 P C 0.910 178.157 177.300 -0.087 0.000 1.153 167 P CA 1.626 64.633 63.100 -0.155 0.000 0.858 167 P CB -0.078 31.605 31.700 -0.030 0.000 0.789 168 H N -1.995 117.048 119.070 -0.044 0.000 2.539 168 H HA 0.526 5.082 4.556 -0.000 0.000 0.269 168 H C 1.232 176.537 175.328 -0.038 0.000 0.980 168 H CA 0.614 56.644 56.048 -0.031 0.000 1.152 168 H CB -0.199 29.549 29.762 -0.023 0.000 1.407 168 H HN 0.127 nan 8.280 nan 0.000 0.564 169 A N 1.253 123.965 122.820 -0.181 0.000 2.211 169 A HA 0.248 4.568 4.320 -0.000 0.000 0.208 169 A C 1.033 178.566 177.584 -0.085 0.000 1.250 169 A CA -0.459 51.504 52.037 -0.124 0.000 0.935 169 A CB 0.124 19.014 19.000 -0.182 0.000 0.982 169 A HN 0.192 nan 8.150 nan 0.000 0.490 170 I N 3.277 123.795 120.570 -0.086 0.000 2.907 170 I HA -0.068 4.102 4.170 -0.000 0.000 0.285 170 I C -0.078 176.050 176.117 0.020 0.000 1.189 170 I CA 0.465 61.751 61.300 -0.023 0.000 1.376 170 I CB 0.144 38.129 38.000 -0.025 0.000 1.420 170 I HN 0.293 nan 8.210 nan 0.000 0.544 171 M N 7.233 126.849 119.600 0.026 0.000 2.314 171 M HA 0.460 4.940 4.480 -0.000 0.000 0.342 171 M C -0.102 176.206 176.300 0.013 0.000 1.171 171 M CA -0.197 55.110 55.300 0.011 0.000 1.098 171 M CB 1.484 34.076 32.600 -0.014 0.000 1.559 171 M HN 0.528 nan 8.290 nan 0.000 0.459 172 R N 1.853 122.306 120.500 -0.078 0.000 2.744 172 R HA 0.785 5.125 4.340 -0.000 0.000 0.279 172 R C -2.169 173.999 176.300 -0.219 0.000 0.977 172 R CA -0.748 55.177 56.100 -0.291 0.000 0.906 172 R CB 1.834 32.011 30.300 -0.205 0.000 1.197 172 R HN 0.571 nan 8.270 nan 0.000 0.463 173 L N 3.257 124.328 121.223 -0.252 0.000 2.611 173 L HA 0.339 4.679 4.340 -0.000 0.000 0.263 173 L C -1.758 175.036 176.870 -0.126 0.000 0.969 173 L CA -0.229 54.524 54.840 -0.145 0.000 0.894 173 L CB 1.942 43.936 42.059 -0.107 0.000 1.229 173 L HN 0.662 nan 8.230 nan 0.000 0.416 174 D N 5.752 126.091 120.400 -0.102 0.000 2.608 174 D HA 0.459 5.099 4.640 -0.000 0.000 0.224 174 D C -0.795 175.505 176.300 -0.001 0.000 1.123 174 D CA 0.458 54.431 54.000 -0.045 0.000 1.030 174 D CB -0.156 40.543 40.800 -0.169 0.000 1.093 174 D HN 0.393 nan 8.370 nan 0.000 0.497 175 L N -1.565 119.657 121.223 -0.001 0.000 2.562 175 L HA 0.920 5.260 4.340 -0.000 0.000 0.266 175 L C -0.575 176.292 176.870 -0.004 0.000 0.949 175 L CA -0.851 53.991 54.840 0.003 0.000 0.879 175 L CB 1.450 43.496 42.059 -0.022 0.000 1.278 175 L HN 0.029 nan 8.230 nan 0.000 0.404 176 A N 2.788 125.608 122.820 0.001 0.000 3.865 176 A HA 0.809 5.129 4.320 -0.000 0.000 0.150 176 A C 1.103 178.689 177.584 0.003 0.000 0.996 176 A CA 0.181 52.217 52.037 -0.002 0.000 1.746 176 A CB -0.607 18.387 19.000 -0.011 0.000 2.443 176 A HN 0.937 nan 8.150 nan 0.000 1.021 177 G N -0.281 108.506 108.800 -0.022 0.000 2.418 177 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 177 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 177 G C 1.519 176.403 174.900 -0.027 0.000 1.158 177 G CA 1.477 46.563 45.100 -0.023 0.000 0.771 177 G HN 0.639 nan 8.290 nan 0.000 0.545 178 R N 0.409 120.869 120.500 -0.068 0.000 2.062 178 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 178 R C 2.331 178.615 176.300 -0.027 0.000 1.136 178 R CA 1.893 57.946 56.100 -0.079 0.000 0.948 178 R CB -0.298 29.908 30.300 -0.156 0.000 0.845 178 R HN 0.326 nan 8.270 nan 0.000 0.430 179 D N 0.220 120.613 120.400 -0.011 0.000 2.104 179 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 179 D C 1.765 178.109 176.300 0.073 0.000 0.994 179 D CA 1.180 55.194 54.000 0.022 0.000 0.830 179 D CB -0.128 40.678 40.800 0.011 0.000 0.959 179 D HN 0.107 nan 8.370 nan 0.000 0.452 180 L N 0.508 121.778 121.223 0.079 0.000 2.012 180 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 180 L C 2.469 179.410 176.870 0.118 0.000 1.073 180 L CA 1.622 56.542 54.840 0.134 0.000 0.748 180 L CB -1.010 41.135 42.059 0.143 0.000 0.891 180 L HN 0.061 nan 8.230 nan 0.000 0.431 181 T N -1.064 113.522 114.554 0.054 0.000 2.708 181 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 181 T C 1.352 176.046 174.700 -0.010 0.000 1.037 181 T CA 1.796 63.895 62.100 -0.002 0.000 1.146 181 T CB -0.350 68.494 68.868 -0.040 0.000 0.865 181 T HN 0.325 nan 8.240 nan 0.000 0.435 182 D N -0.382 120.030 120.400 0.020 0.000 2.347 182 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 182 D C 1.375 177.741 176.300 0.110 0.000 0.976 182 D CA 0.137 54.159 54.000 0.036 0.000 0.884 182 D CB -0.088 40.726 40.800 0.023 0.000 0.915 182 D HN 0.345 nan 8.370 nan 0.000 0.526 183 Y N 0.918 121.220 120.300 0.004 0.000 2.184 183 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 183 Y C 1.842 177.757 175.900 0.024 0.000 1.129 183 Y CA 0.803 58.916 58.100 0.021 0.000 1.144 183 Y CB -0.593 37.879 38.460 0.021 0.000 0.995 183 Y HN -0.024 nan 8.280 nan 0.000 0.513 184 L N 0.149 121.272 121.223 -0.166 0.000 2.127 184 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 184 L C 2.391 179.196 176.870 -0.109 0.000 1.089 184 L CA 1.987 56.692 54.840 -0.225 0.000 0.757 184 L CB -0.938 41.037 42.059 -0.140 0.000 0.899 184 L HN 0.427 nan 8.230 nan 0.000 0.434 185 M N 0.405 119.972 119.600 -0.056 0.000 2.163 185 M HA -0.303 4.177 4.480 -0.000 0.000 0.258 185 M C 2.233 178.606 176.300 0.122 0.000 1.071 185 M CA 2.755 58.099 55.300 0.074 0.000 1.093 185 M CB -0.588 32.046 32.600 0.056 0.000 1.285 185 M HN 0.383 nan 8.290 nan 0.000 0.420 186 K N 0.718 121.142 120.400 0.040 0.000 2.026 186 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 186 K C 1.737 178.333 176.600 -0.007 0.000 1.048 186 K CA 2.494 58.809 56.287 0.047 0.000 0.929 186 K CB -1.618 30.942 32.500 0.100 0.000 0.713 186 K HN 0.710 nan 8.250 nan 0.000 0.439 187 I N -1.463 119.014 120.570 -0.154 0.000 2.394 187 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 187 I C 2.034 178.137 176.117 -0.024 0.000 1.136 187 I CA 0.927 62.145 61.300 -0.136 0.000 1.425 187 I CB -0.368 37.449 38.000 -0.305 0.000 1.079 187 I HN 0.082 nan 8.210 nan 0.000 0.425 188 L N 1.839 123.089 121.223 0.044 0.000 2.209 188 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 188 L C 2.680 179.700 176.870 0.250 0.000 1.094 188 L CA 2.297 57.254 54.840 0.194 0.000 0.790 188 L CB -0.772 41.444 42.059 0.262 0.000 0.932 188 L HN 0.506 nan 8.230 nan 0.000 0.447 189 T N -3.461 111.196 114.554 0.172 0.000 2.812 189 T HA -0.217 4.133 4.350 -0.000 0.000 0.264 189 T C 1.746 176.451 174.700 0.008 0.000 1.042 189 T CA 1.119 63.267 62.100 0.080 0.000 1.140 189 T CB -0.525 68.389 68.868 0.076 0.000 0.870 189 T HN 0.437 nan 8.240 nan 0.000 0.445 190 E N 1.178 121.387 120.200 0.015 0.000 2.108 190 E HA -0.250 4.100 4.350 -0.000 0.000 0.203 190 E C 2.057 178.628 176.600 -0.049 0.000 1.022 190 E CA 1.024 57.416 56.400 -0.013 0.000 0.823 190 E CB -0.132 29.570 29.700 0.003 0.000 0.744 190 E HN 0.199 nan 8.360 nan 0.000 0.456 191 R N -0.186 120.298 120.500 -0.026 0.000 2.387 191 R HA -0.042 4.298 4.340 -0.000 0.000 0.203 191 R C 0.515 176.577 176.300 -0.396 0.000 1.121 191 R CA 0.872 56.922 56.100 -0.085 0.000 1.129 191 R CB -0.714 29.641 30.300 0.092 0.000 0.905 191 R HN 0.435 nan 8.270 nan 0.000 0.477 192 G N 0.214 108.785 108.800 -0.382 0.000 2.255 192 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.239 192 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.239 192 G C -0.673 173.773 174.900 -0.758 0.000 1.083 192 G CA -0.193 44.596 45.100 -0.519 0.000 0.826 192 G HN 0.319 nan 8.290 nan 0.000 0.493 193 Y N -1.130 119.085 120.300 -0.142 0.000 2.715 193 Y HA 0.836 5.385 4.550 -0.000 0.000 0.331 193 Y C 0.295 176.019 175.900 -0.293 0.000 1.197 193 Y CA -1.014 56.936 58.100 -0.249 0.000 1.079 193 Y CB 1.879 40.115 38.460 -0.372 0.000 1.298 193 Y HN 0.469 nan 8.280 nan 0.000 0.477 194 S N 0.554 116.117 115.700 -0.230 0.000 2.652 194 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 194 S C -2.016 172.397 174.600 -0.311 0.000 1.172 194 S CA -0.608 57.461 58.200 -0.218 0.000 1.009 194 S CB -0.131 63.023 63.200 -0.076 0.000 1.094 194 S HN 0.418 nan 8.310 nan 0.000 0.471 195 F N 4.875 124.860 119.950 0.058 0.000 2.515 195 F HA 0.259 4.786 4.527 -0.000 0.000 0.353 195 F C 1.402 177.222 175.800 0.032 0.000 1.213 195 F CA -0.415 57.608 58.000 0.039 0.000 1.194 195 F CB 0.313 39.330 39.000 0.029 0.000 1.488 195 F HN 0.415 nan 8.300 nan 0.000 0.619 196 V N -0.094 119.896 119.914 0.128 0.000 2.446 196 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 196 V C 1.223 177.367 176.094 0.083 0.000 1.039 196 V CA 1.396 63.746 62.300 0.083 0.000 1.045 196 V CB -0.681 31.167 31.823 0.043 0.000 0.681 196 V HN 0.656 nan 8.190 nan 0.000 0.459 197 T N -2.628 111.978 114.554 0.086 0.000 2.889 197 T HA 0.218 4.568 4.350 -0.000 0.000 0.278 197 T C 1.172 175.916 174.700 0.074 0.000 0.995 197 T CA 0.382 62.522 62.100 0.067 0.000 0.966 197 T CB 1.241 70.138 68.868 0.050 0.000 1.237 197 T HN 0.099 nan 8.240 nan 0.000 0.591 198 T N 0.143 114.726 114.554 0.049 0.000 2.665 198 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 198 T C 1.977 176.700 174.700 0.039 0.000 1.035 198 T CA 1.861 63.984 62.100 0.038 0.000 1.151 198 T CB -0.966 67.915 68.868 0.022 0.000 0.862 198 T HN 0.694 nan 8.240 nan 0.000 0.438 199 A N 0.843 123.690 122.820 0.046 0.000 2.072 199 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 199 A C 1.993 179.618 177.584 0.069 0.000 1.156 199 A CA 1.240 53.304 52.037 0.046 0.000 0.701 199 A CB -0.304 18.720 19.000 0.040 0.000 0.816 199 A HN 0.849 nan 8.150 nan 0.000 0.458 200 E N -0.250 120.017 120.200 0.112 0.000 2.400 200 E HA -0.087 4.262 4.350 -0.000 0.000 0.195 200 E C 1.840 178.494 176.600 0.089 0.000 1.012 200 E CA 0.476 56.989 56.400 0.190 0.000 0.875 200 E CB -0.293 29.623 29.700 0.360 0.000 0.859 200 E HN 0.352 nan 8.360 nan 0.000 0.498 201 R N 1.931 122.475 120.500 0.074 0.000 2.103 201 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 201 R C 1.820 178.066 176.300 -0.090 0.000 1.142 201 R CA 2.184 58.273 56.100 -0.017 0.000 0.960 201 R CB -0.366 29.952 30.300 0.030 0.000 0.858 201 R HN 0.229 nan 8.270 nan 0.000 0.439 202 E N -0.216 119.961 120.200 -0.040 0.000 2.072 202 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 202 E C 1.941 178.494 176.600 -0.077 0.000 0.985 202 E CA 1.556 57.929 56.400 -0.044 0.000 0.801 202 E CB -0.131 29.568 29.700 -0.002 0.000 0.750 202 E HN 0.383 nan 8.360 nan 0.000 0.452 203 I N -0.059 120.483 120.570 -0.047 0.000 2.264 203 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 203 I C 2.285 178.230 176.117 -0.287 0.000 1.111 203 I CA 0.691 61.968 61.300 -0.039 0.000 1.382 203 I CB -0.154 37.962 38.000 0.193 0.000 1.060 203 I HN 0.088 nan 8.210 nan 0.000 0.418 204 V N 1.022 120.555 119.914 -0.634 0.000 2.688 204 V HA -0.282 3.838 4.120 -0.000 0.000 0.256 204 V C 2.592 178.477 176.094 -0.349 0.000 1.084 204 V CA 1.901 63.767 62.300 -0.723 0.000 1.103 204 V CB -0.605 30.561 31.823 -1.094 0.000 0.688 204 V HN 0.393 nan 8.190 nan 0.000 0.480 205 R N -0.416 119.938 120.500 -0.243 0.000 2.066 205 R HA -0.126 4.213 4.340 -0.000 0.000 0.224 205 R C 2.129 178.342 176.300 -0.145 0.000 1.122 205 R CA 1.888 57.898 56.100 -0.151 0.000 0.974 205 R CB -0.461 29.776 30.300 -0.105 0.000 0.871 205 R HN 0.631 nan 8.270 nan 0.000 0.435 206 D N 0.376 120.687 120.400 -0.148 0.000 2.106 206 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 206 D C 1.950 178.103 176.300 -0.245 0.000 0.997 206 D CA 1.768 55.676 54.000 -0.154 0.000 0.834 206 D CB -0.053 40.687 40.800 -0.099 0.000 0.956 206 D HN 0.258 nan 8.370 nan 0.000 0.448 207 I N 0.165 120.530 120.570 -0.342 0.000 2.194 207 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 207 I C 2.528 178.532 176.117 -0.189 0.000 1.093 207 I CA 1.129 62.211 61.300 -0.364 0.000 1.355 207 I CB -0.353 37.453 38.000 -0.324 0.000 1.046 207 I HN 0.087 nan 8.210 nan 0.000 0.413 208 K N 0.957 121.276 120.400 -0.135 0.000 2.032 208 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 208 K C 1.959 178.567 176.600 0.013 0.000 1.048 208 K CA 1.807 58.077 56.287 -0.028 0.000 0.927 208 K CB -0.014 32.484 32.500 -0.004 0.000 0.712 208 K HN 0.380 nan 8.250 nan 0.000 0.441 209 E N 0.323 120.483 120.200 -0.067 0.000 2.001 209 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 209 E C 2.140 178.686 176.600 -0.090 0.000 1.002 209 E CA 1.463 57.806 56.400 -0.096 0.000 0.819 209 E CB -0.008 29.622 29.700 -0.117 0.000 0.769 209 E HN 0.239 nan 8.360 nan 0.000 0.454 210 K N 0.403 120.738 120.400 -0.109 0.000 2.057 210 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 210 K C 2.106 178.655 176.600 -0.085 0.000 1.050 210 K CA 0.991 57.219 56.287 -0.099 0.000 0.935 210 K CB -0.015 32.419 32.500 -0.110 0.000 0.715 210 K HN 0.132 nan 8.250 nan 0.000 0.439 211 L N 0.196 121.369 121.223 -0.083 0.000 2.616 211 L HA 0.101 4.441 4.340 -0.000 0.000 0.229 211 L C 0.706 177.612 176.870 0.059 0.000 1.110 211 L CA -0.410 54.419 54.840 -0.018 0.000 0.884 211 L CB 0.443 42.468 42.059 -0.056 0.000 1.115 211 L HN 0.126 nan 8.230 nan 0.000 0.481 212 C N -0.753 118.558 119.300 0.019 0.000 2.325 212 C HA 0.515 4.975 4.460 -0.000 0.000 0.370 212 C C -0.312 174.682 174.990 0.006 0.000 1.217 212 C CA -0.515 58.561 59.018 0.097 0.000 2.254 212 C CB 0.753 28.546 27.740 0.088 0.000 2.282 212 C HN 0.135 nan 8.230 nan 0.000 0.564 213 Y N -0.740 119.626 120.300 0.109 0.000 2.470 213 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 213 Y C -0.215 175.743 175.900 0.097 0.000 1.021 213 Y CA -0.633 57.530 58.100 0.105 0.000 1.025 213 Y CB 1.511 40.032 38.460 0.101 0.000 1.266 213 Y HN 0.331 nan 8.280 nan 0.000 0.448 214 V N 4.043 124.060 119.914 0.171 0.000 2.267 214 V HA 0.410 4.530 4.120 -0.000 0.000 0.254 214 V C 0.434 176.414 176.094 -0.190 0.000 1.144 214 V CA -0.774 61.624 62.300 0.163 0.000 0.992 214 V CB -0.275 31.683 31.823 0.224 0.000 1.199 214 V HN 0.845 nan 8.190 nan 0.000 0.493 215 A N 6.282 128.766 122.820 -0.560 0.000 2.540 215 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 215 A C 0.174 177.079 177.584 -1.130 0.000 1.061 215 A CA -0.154 51.374 52.037 -0.848 0.000 0.758 215 A CB 0.050 18.432 19.000 -1.030 0.000 0.991 215 A HN 0.961 nan 8.150 nan 0.000 0.502 216 L N 0.334 121.193 121.223 -0.607 0.000 2.312 216 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 216 L C 0.032 176.652 176.870 -0.417 0.000 1.070 216 L CA -0.721 53.843 54.840 -0.461 0.000 0.805 216 L CB 0.775 42.674 42.059 -0.267 0.000 1.174 216 L HN 0.723 nan 8.230 nan 0.000 0.434 217 D N 1.983 122.186 120.400 -0.327 0.000 3.508 217 D HA -0.257 4.383 4.640 -0.000 0.000 0.232 217 D C 0.192 176.359 176.300 -0.222 0.000 1.131 217 D CA 0.667 54.539 54.000 -0.213 0.000 1.040 217 D CB -0.409 40.297 40.800 -0.156 0.000 0.879 217 D HN 0.631 nan 8.370 nan 0.000 0.407 218 F N 1.258 121.121 119.950 -0.146 0.000 2.186 218 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 218 F C 2.473 178.241 175.800 -0.054 0.000 1.090 218 F CA 1.588 59.518 58.000 -0.117 0.000 1.307 218 F CB -0.167 38.828 39.000 -0.009 0.000 1.019 218 F HN 0.471 nan 8.300 nan 0.000 0.489 219 E N 0.461 120.761 120.200 0.166 0.000 2.023 219 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 219 E C 1.424 178.062 176.600 0.063 0.000 1.003 219 E CA 1.538 58.005 56.400 0.113 0.000 0.809 219 E CB -0.254 29.488 29.700 0.071 0.000 0.755 219 E HN 0.387 nan 8.360 nan 0.000 0.449 220 N N 0.399 119.103 118.700 0.006 0.000 2.461 220 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 220 N C 0.931 176.402 175.510 -0.065 0.000 1.134 220 N CA 0.370 53.406 53.050 -0.023 0.000 0.878 220 N CB 0.296 38.760 38.487 -0.039 0.000 0.972 220 N HN 0.186 nan 8.380 nan 0.000 0.456 221 E N 0.335 120.472 120.200 -0.104 0.000 2.364 221 E HA 0.177 4.527 4.350 -0.000 0.000 0.196 221 E C 1.792 178.391 176.600 -0.001 0.000 0.990 221 E CA 0.238 56.503 56.400 -0.225 0.000 0.886 221 E CB 0.188 29.521 29.700 -0.611 0.000 0.866 221 E HN 0.071 nan 8.360 nan 0.000 0.493 222 M N -0.186 119.512 119.600 0.164 0.000 2.200 222 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 222 M C 2.158 178.555 176.300 0.162 0.000 1.066 222 M CA 1.278 56.741 55.300 0.272 0.000 1.127 222 M CB -1.028 31.714 32.600 0.238 0.000 1.379 222 M HN 0.194 nan 8.290 nan 0.000 0.420 223 A N 0.324 123.200 122.820 0.093 0.000 1.865 223 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 223 A C 2.262 179.880 177.584 0.057 0.000 1.191 223 A CA 2.499 54.571 52.037 0.059 0.000 0.623 223 A CB -1.291 17.727 19.000 0.029 0.000 0.826 223 A HN 0.495 nan 8.150 nan 0.000 0.444 224 T N 0.270 114.849 114.554 0.041 0.000 2.881 224 T HA 0.031 4.381 4.350 -0.000 0.000 0.270 224 T C 2.032 176.789 174.700 0.096 0.000 1.068 224 T CA 1.331 63.452 62.100 0.035 0.000 1.131 224 T CB -0.343 68.510 68.868 -0.027 0.000 0.871 224 T HN 0.609 nan 8.240 nan 0.000 0.479 225 A N 1.224 124.155 122.820 0.185 0.000 1.897 225 A HA 0.339 4.658 4.320 -0.000 0.000 0.215 225 A C 2.604 180.256 177.584 0.114 0.000 1.181 225 A CA 1.441 53.602 52.037 0.206 0.000 0.620 225 A CB -0.889 18.294 19.000 0.305 0.000 0.821 225 A HN 0.498 nan 8.150 nan 0.000 0.443 226 A N -0.729 122.150 122.820 0.098 0.000 1.898 226 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 226 A C 2.227 179.839 177.584 0.047 0.000 1.183 226 A CA 1.640 53.715 52.037 0.064 0.000 0.622 226 A CB -0.672 18.364 19.000 0.060 0.000 0.824 226 A HN 0.396 nan 8.150 nan 0.000 0.444 227 S N 0.489 116.214 115.700 0.043 0.000 2.603 227 S HA 0.113 4.583 4.470 -0.000 0.000 0.229 227 S C 0.356 174.973 174.600 0.029 0.000 0.972 227 S CA 0.677 58.895 58.200 0.029 0.000 0.935 227 S CB -0.525 62.688 63.200 0.022 0.000 0.769 227 S HN 0.580 nan 8.310 nan 0.000 0.536 228 S N 2.042 117.766 115.700 0.040 0.000 3.394 228 S HA -0.117 4.353 4.470 -0.000 0.000 0.490 228 S C 0.242 174.860 174.600 0.031 0.000 0.702 228 S CA 0.272 58.496 58.200 0.039 0.000 1.358 228 S CB -1.082 62.138 63.200 0.032 0.000 1.128 228 S HN 0.781 nan 8.310 nan 0.000 0.775 229 S N 1.177 116.898 115.700 0.035 0.000 2.722 229 S HA 0.731 5.201 4.470 -0.000 0.000 0.292 229 S C 0.787 175.402 174.600 0.024 0.000 1.135 229 S CA -0.373 57.840 58.200 0.021 0.000 1.003 229 S CB 1.601 64.807 63.200 0.010 0.000 1.067 229 S HN 1.206 nan 8.310 nan 0.000 0.546 230 S N 0.738 116.447 115.700 0.014 0.000 3.227 230 S HA 0.100 4.570 4.470 -0.000 0.000 0.249 230 S C 1.142 175.753 174.600 0.018 0.000 1.322 230 S CA -0.434 57.777 58.200 0.018 0.000 1.253 230 S CB -1.367 61.841 63.200 0.013 0.000 1.076 230 S HN 0.757 nan 8.310 nan 0.000 0.471 231 L N -2.316 118.924 121.223 0.029 0.000 2.446 231 L HA 0.318 4.658 4.340 -0.000 0.000 0.219 231 L C 0.407 177.309 176.870 0.055 0.000 1.116 231 L CA -0.025 54.833 54.840 0.030 0.000 0.844 231 L CB -0.448 41.650 42.059 0.065 0.000 0.970 231 L HN 0.126 nan 8.230 nan 0.000 0.457 232 E N 2.800 123.036 120.200 0.059 0.000 2.568 232 E HA -0.028 4.322 4.350 -0.000 0.000 0.262 232 E C -0.557 176.082 176.600 0.064 0.000 0.961 232 E CA 0.747 57.184 56.400 0.062 0.000 0.945 232 E CB 0.775 30.509 29.700 0.056 0.000 0.924 232 E HN 0.116 nan 8.360 nan 0.000 0.467 233 K N 1.749 122.192 120.400 0.072 0.000 2.701 233 K HA 0.166 4.486 4.320 -0.000 0.000 0.212 233 K C -1.040 175.614 176.600 0.090 0.000 1.035 233 K CA -0.209 56.127 56.287 0.082 0.000 1.048 233 K CB 0.704 33.261 32.500 0.095 0.000 1.234 233 K HN 0.249 nan 8.250 nan 0.000 0.540 234 S N 2.256 118.008 115.700 0.088 0.000 2.566 234 S HA 0.166 4.636 4.470 -0.000 0.000 0.280 234 S C -0.720 173.982 174.600 0.170 0.000 1.343 234 S CA 0.079 58.338 58.200 0.099 0.000 1.036 234 S CB 0.137 63.377 63.200 0.067 0.000 0.866 234 S HN 0.506 nan 8.310 nan 0.000 0.526 235 Y N 0.032 120.327 120.300 -0.009 0.000 2.558 235 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 235 Y C -0.807 175.085 175.900 -0.013 0.000 1.125 235 Y CA -0.748 57.349 58.100 -0.005 0.000 1.039 235 Y CB 1.105 39.562 38.460 -0.004 0.000 1.331 235 Y HN 0.673 nan 8.280 nan 0.000 0.456 236 E N 3.470 123.301 120.200 -0.615 0.000 2.248 236 E HA 0.407 4.757 4.350 -0.000 0.000 0.272 236 E C -1.200 175.083 176.600 -0.527 0.000 1.008 236 E CA -0.652 55.496 56.400 -0.419 0.000 0.856 236 E CB 1.060 30.586 29.700 -0.290 0.000 1.120 236 E HN 0.631 nan 8.360 nan 0.000 0.397 237 L N 3.993 125.085 121.223 -0.217 0.000 2.600 237 L HA 0.222 4.562 4.340 -0.000 0.000 0.221 237 L C -1.502 175.310 176.870 -0.097 0.000 1.197 237 L CA -1.335 53.445 54.840 -0.100 0.000 0.838 237 L CB -0.488 41.563 42.059 -0.014 0.000 1.474 237 L HN 0.564 nan 8.230 nan 0.000 0.514 238 P HA -0.077 nan 4.420 nan 0.000 0.218 238 P C -0.216 177.065 177.300 -0.031 0.000 1.149 238 P CA 0.837 63.919 63.100 -0.029 0.000 0.817 238 P CB 0.040 31.739 31.700 -0.001 0.000 0.785 239 D N -1.138 119.248 120.400 -0.024 0.000 2.376 239 D HA 0.042 4.682 4.640 -0.000 0.000 0.281 239 D C 1.182 177.458 176.300 -0.039 0.000 1.215 239 D CA -0.013 53.973 54.000 -0.024 0.000 1.062 239 D CB -0.330 40.462 40.800 -0.012 0.000 1.124 239 D HN 0.002 nan 8.370 nan 0.000 0.550 240 G N -1.292 107.490 108.800 -0.030 0.000 3.393 240 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.255 240 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.255 240 G C 0.564 175.447 174.900 -0.028 0.000 1.097 240 G CA -0.275 44.804 45.100 -0.035 0.000 0.780 240 G HN 0.314 nan 8.290 nan 0.000 0.540 241 Q N 2.154 121.940 119.800 -0.024 0.000 2.489 241 Q HA 0.121 4.461 4.340 -0.000 0.000 0.231 241 Q C 0.571 176.550 176.000 -0.035 0.000 1.273 241 Q CA -0.145 55.651 55.803 -0.012 0.000 0.898 241 Q CB 0.567 29.306 28.738 0.002 0.000 1.545 241 Q HN 0.327 nan 8.270 nan 0.000 0.538 242 V N 2.700 122.598 119.914 -0.027 0.000 2.475 242 V HA 0.096 4.216 4.120 -0.000 0.000 0.292 242 V C 0.507 176.591 176.094 -0.016 0.000 1.003 242 V CA -0.056 62.227 62.300 -0.028 0.000 1.120 242 V CB -0.165 31.653 31.823 -0.008 0.000 0.937 242 V HN 0.564 nan 8.190 nan 0.000 0.476 243 I N 4.730 125.262 120.570 -0.063 0.000 2.396 243 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 243 I C 0.489 176.559 176.117 -0.078 0.000 0.999 243 I CA 0.050 61.218 61.300 -0.220 0.000 1.310 243 I CB 1.659 39.426 38.000 -0.389 0.000 1.404 243 I HN 0.844 nan 8.210 nan 0.000 0.496 244 T N 8.170 122.718 114.554 -0.011 0.000 2.853 244 T HA 0.510 4.860 4.350 -0.000 0.000 0.317 244 T C -0.535 174.217 174.700 0.086 0.000 1.059 244 T CA -0.471 61.676 62.100 0.077 0.000 0.954 244 T CB -0.308 68.631 68.868 0.118 0.000 0.994 244 T HN 0.346 nan 8.240 nan 0.000 0.479 245 I N 4.876 125.475 120.570 0.049 0.000 2.307 245 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 245 I C 1.206 177.350 176.117 0.046 0.000 1.021 245 I CA -0.140 61.185 61.300 0.042 0.000 1.224 245 I CB 1.585 39.594 38.000 0.016 0.000 1.376 245 I HN 0.738 nan 8.210 nan 0.000 0.470 246 G N 3.824 112.642 108.800 0.029 0.000 2.853 246 G HA2 0.029 3.989 3.960 -0.000 0.000 0.202 246 G HA3 0.029 3.989 3.960 -0.000 0.000 0.202 246 G C 0.900 175.779 174.900 -0.034 0.000 1.118 246 G CA 0.140 45.259 45.100 0.031 0.000 0.831 246 G HN 0.571 nan 8.290 nan 0.000 0.613 247 N N 0.680 119.272 118.700 -0.179 0.000 2.591 247 N HA 0.061 4.801 4.740 -0.000 0.000 0.200 247 N C 1.900 176.879 175.510 -0.885 0.000 1.040 247 N CA 0.546 53.264 53.050 -0.552 0.000 0.911 247 N CB -0.038 38.269 38.487 -0.300 0.000 1.259 247 N HN 0.193 nan 8.380 nan 0.000 0.438 248 E N 2.853 122.798 120.200 -0.425 0.000 2.164 248 E HA -0.388 3.961 4.350 -0.000 0.000 0.206 248 E C 1.693 178.142 176.600 -0.251 0.000 1.032 248 E CA 1.358 57.576 56.400 -0.302 0.000 0.832 248 E CB -0.649 28.946 29.700 -0.175 0.000 0.742 248 E HN 0.406 nan 8.360 nan 0.000 0.460 249 R N 0.956 121.357 120.500 -0.164 0.000 2.196 249 R HA -0.240 4.100 4.340 -0.000 0.000 0.259 249 R C 2.480 178.851 176.300 0.118 0.000 1.154 249 R CA 2.722 58.819 56.100 -0.006 0.000 0.976 249 R CB -0.466 29.886 30.300 0.086 0.000 0.888 249 R HN 0.473 nan 8.270 nan 0.000 0.453 250 F N -2.028 118.003 119.950 0.136 0.000 2.559 250 F HA 0.339 4.866 4.527 -0.000 0.000 0.286 250 F C 1.630 177.517 175.800 0.144 0.000 1.108 250 F CA -0.366 57.784 58.000 0.250 0.000 1.436 250 F CB -0.451 38.761 39.000 0.354 0.000 1.130 250 F HN -0.252 nan 8.300 nan 0.000 0.584 251 R N 0.053 120.410 120.500 -0.239 0.000 2.377 251 R HA -0.075 4.265 4.340 -0.000 0.000 0.207 251 R C 1.729 177.903 176.300 -0.209 0.000 1.075 251 R CA 0.908 56.860 56.100 -0.247 0.000 1.035 251 R CB -0.802 29.367 30.300 -0.219 0.000 0.857 251 R HN 0.583 nan 8.270 nan 0.000 0.475 252 C N 0.029 119.236 119.300 -0.154 0.000 2.469 252 C HA 0.223 4.683 4.460 -0.000 0.000 0.309 252 C C -0.882 174.023 174.990 -0.143 0.000 1.385 252 C CA -0.249 58.730 59.018 -0.065 0.000 1.890 252 C CB -0.368 27.302 27.740 -0.115 0.000 2.245 252 C HN 0.176 nan 8.230 nan 0.000 0.530 253 P HA -0.118 nan 4.420 nan 0.000 0.221 253 P C 1.191 178.380 177.300 -0.184 0.000 1.145 253 P CA 1.387 64.251 63.100 -0.392 0.000 0.795 253 P CB -0.288 31.094 31.700 -0.530 0.000 0.775 254 E N -0.908 119.095 120.200 -0.328 0.000 2.333 254 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 254 E C 1.117 177.392 176.600 -0.541 0.000 1.010 254 E CA 1.240 57.233 56.400 -0.678 0.000 0.841 254 E CB -0.285 28.581 29.700 -1.391 0.000 0.757 254 E HN 0.258 nan 8.360 nan 0.000 0.508 255 T N 0.496 114.792 114.554 -0.431 0.000 2.915 255 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 255 T C 1.597 176.230 174.700 -0.113 0.000 1.071 255 T CA 0.519 62.494 62.100 -0.207 0.000 1.132 255 T CB -0.009 68.770 68.868 -0.148 0.000 0.878 255 T HN 0.197 nan 8.240 nan 0.000 0.479 256 L N -0.316 120.804 121.223 -0.172 0.000 2.622 256 L HA 0.123 4.463 4.340 -0.000 0.000 0.233 256 L C 1.368 177.890 176.870 -0.579 0.000 1.156 256 L CA 0.746 55.398 54.840 -0.313 0.000 0.866 256 L CB -0.374 41.480 42.059 -0.342 0.000 0.980 256 L HN 0.244 nan 8.230 nan 0.000 0.448 257 F N -1.197 118.797 119.950 0.073 0.000 2.637 257 F HA 0.145 4.672 4.527 -0.000 0.000 0.284 257 F C 0.678 176.608 175.800 0.217 0.000 1.105 257 F CA -0.275 57.828 58.000 0.172 0.000 1.356 257 F CB 0.374 39.408 39.000 0.056 0.000 1.096 257 F HN -0.071 nan 8.300 nan 0.000 0.616 258 Q N 0.391 120.368 119.800 0.295 0.000 2.363 258 Q HA 0.311 4.651 4.340 -0.000 0.000 0.265 258 Q C -2.185 173.957 176.000 0.236 0.000 1.032 258 Q CA -1.753 54.227 55.803 0.296 0.000 0.746 258 Q CB 1.630 30.604 28.738 0.393 0.000 1.237 258 Q HN -0.135 nan 8.270 nan 0.000 0.475 259 P HA -0.172 nan 4.420 nan 0.000 0.231 259 P C 0.604 177.909 177.300 0.009 0.000 1.158 259 P CA 1.015 64.139 63.100 0.040 0.000 0.763 259 P CB 0.357 32.059 31.700 0.005 0.000 0.805 260 S N -1.636 114.070 115.700 0.010 0.000 2.400 260 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 260 S C 1.663 176.149 174.600 -0.190 0.000 1.025 260 S CA 1.040 59.181 58.200 -0.099 0.000 0.993 260 S CB -1.737 61.377 63.200 -0.144 0.000 0.808 260 S HN 0.072 nan 8.310 nan 0.000 0.478 261 F N 2.536 122.372 119.950 -0.191 0.000 2.202 261 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 261 F C 2.202 177.663 175.800 -0.566 0.000 1.082 261 F CA 1.319 59.115 58.000 -0.339 0.000 1.313 261 F CB -0.543 38.224 39.000 -0.389 0.000 1.024 261 F HN 0.337 nan 8.300 nan 0.000 0.495 262 I N -3.973 116.423 120.570 -0.291 0.000 2.556 262 I HA 0.440 4.610 4.170 -0.000 0.000 0.251 262 I C 1.675 177.712 176.117 -0.133 0.000 1.105 262 I CA 1.048 62.191 61.300 -0.263 0.000 1.436 262 I CB -0.338 37.545 38.000 -0.196 0.000 1.139 262 I HN 0.032 nan 8.210 nan 0.000 0.438 263 G N 1.267 110.005 108.800 -0.103 0.000 3.216 263 G HA2 0.072 4.032 3.960 -0.000 0.000 0.221 263 G HA3 0.072 4.032 3.960 -0.000 0.000 0.221 263 G C -0.141 174.726 174.900 -0.056 0.000 0.949 263 G CA -0.565 44.490 45.100 -0.075 0.000 0.952 263 G HN 0.144 nan 8.290 nan 0.000 0.657 264 M N 1.542 121.112 119.600 -0.050 0.000 2.157 264 M HA 0.338 4.818 4.480 -0.000 0.000 0.354 264 M C 0.185 176.466 176.300 -0.031 0.000 1.170 264 M CA -0.457 54.821 55.300 -0.038 0.000 1.060 264 M CB 1.180 33.759 32.600 -0.036 0.000 1.615 264 M HN -0.080 nan 8.290 nan 0.000 0.460 265 E N 2.684 122.867 120.200 -0.029 0.000 2.545 265 E HA 0.094 4.444 4.350 -0.000 0.000 0.271 265 E C -0.356 176.235 176.600 -0.015 0.000 1.508 265 E CA -0.089 56.297 56.400 -0.023 0.000 1.774 265 E CB -0.351 29.335 29.700 -0.023 0.000 1.460 265 E HN 0.634 nan 8.360 nan 0.000 0.449 266 S N -1.446 114.246 115.700 -0.012 0.000 2.661 266 S HA 0.740 5.210 4.470 -0.000 0.000 0.285 266 S C -0.156 174.441 174.600 -0.005 0.000 1.138 266 S CA -1.032 57.160 58.200 -0.012 0.000 0.855 266 S CB 1.992 65.179 63.200 -0.023 0.000 1.136 266 S HN 0.146 nan 8.310 nan 0.000 0.484 267 A N 0.729 123.540 122.820 -0.016 0.000 2.440 267 A HA 0.640 4.960 4.320 -0.000 0.000 0.251 267 A C 0.835 178.388 177.584 -0.052 0.000 1.089 267 A CA -0.021 51.995 52.037 -0.034 0.000 0.779 267 A CB -0.720 18.248 19.000 -0.053 0.000 1.022 267 A HN 1.372 nan 8.150 nan 0.000 0.492 268 G N 1.027 109.801 108.800 -0.044 0.000 2.527 268 G HA2 0.384 4.344 3.960 -0.000 0.000 0.248 268 G HA3 0.384 4.344 3.960 -0.000 0.000 0.248 268 G C 0.865 175.711 174.900 -0.090 0.000 1.231 268 G CA -0.383 44.727 45.100 0.016 0.000 0.838 268 G HN 0.600 nan 8.290 nan 0.000 0.570 269 I N 1.226 121.768 120.570 -0.046 0.000 2.161 269 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 269 I C 2.833 178.981 176.117 0.052 0.000 1.048 269 I CA 2.408 63.683 61.300 -0.043 0.000 1.314 269 I CB -0.449 37.462 38.000 -0.148 0.000 1.014 269 I HN 0.801 nan 8.210 nan 0.000 0.418 270 H N 0.278 119.418 119.070 0.117 0.000 2.319 270 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 270 H C 1.862 177.312 175.328 0.203 0.000 1.097 270 H CA 1.986 58.173 56.048 0.232 0.000 1.285 270 H CB -0.927 29.067 29.762 0.387 0.000 1.368 270 H HN 0.508 nan 8.280 nan 0.000 0.495 271 E N 0.411 120.396 120.200 -0.358 0.000 2.028 271 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 271 E C 2.327 178.945 176.600 0.031 0.000 0.984 271 E CA 1.520 57.840 56.400 -0.134 0.000 0.800 271 E CB -0.025 29.520 29.700 -0.258 0.000 0.758 271 E HN 0.523 nan 8.360 nan 0.000 0.448 272 T N 0.823 115.356 114.554 -0.035 0.000 2.778 272 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 272 T C 1.936 176.642 174.700 0.010 0.000 1.050 272 T CA 1.636 63.729 62.100 -0.012 0.000 1.137 272 T CB -0.387 68.460 68.868 -0.035 0.000 0.860 272 T HN 0.157 nan 8.240 nan 0.000 0.468 273 T N 0.787 115.370 114.554 0.049 0.000 2.643 273 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 273 T C 1.589 176.317 174.700 0.046 0.000 1.045 273 T CA 1.386 63.520 62.100 0.056 0.000 1.155 273 T CB -0.526 68.408 68.868 0.109 0.000 0.863 273 T HN 0.504 nan 8.240 nan 0.000 0.420 274 Y N 2.443 122.761 120.300 0.029 0.000 2.165 274 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 274 Y C 1.999 177.908 175.900 0.016 0.000 1.155 274 Y CA 1.643 59.777 58.100 0.057 0.000 1.164 274 Y CB -0.846 37.685 38.460 0.119 0.000 0.978 274 Y HN 0.327 nan 8.280 nan 0.000 0.513 275 N N -0.993 117.630 118.700 -0.129 0.000 2.120 275 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 275 N C 2.051 177.457 175.510 -0.173 0.000 1.024 275 N CA 1.252 54.193 53.050 -0.182 0.000 0.852 275 N CB -0.389 38.069 38.487 -0.049 0.000 1.003 275 N HN 0.270 nan 8.380 nan 0.000 0.424 276 S N 0.647 116.273 115.700 -0.123 0.000 2.383 276 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 276 S C 1.792 176.297 174.600 -0.159 0.000 1.026 276 S CA 0.660 58.793 58.200 -0.112 0.000 0.981 276 S CB -0.202 62.950 63.200 -0.079 0.000 0.818 276 S HN 0.219 nan 8.310 nan 0.000 0.472 277 I N 0.740 121.173 120.570 -0.228 0.000 2.394 277 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 277 I C 2.285 178.245 176.117 -0.262 0.000 1.136 277 I CA 0.730 61.849 61.300 -0.302 0.000 1.425 277 I CB -0.310 37.366 38.000 -0.541 0.000 1.079 277 I HN 0.315 nan 8.210 nan 0.000 0.425 278 M N 0.764 120.176 119.600 -0.313 0.000 2.067 278 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 278 M C 2.138 178.361 176.300 -0.128 0.000 1.069 278 M CA 1.752 56.911 55.300 -0.236 0.000 1.117 278 M CB -0.777 31.633 32.600 -0.318 0.000 1.334 278 M HN -0.016 nan 8.290 nan 0.000 0.407 279 K N -0.766 119.565 120.400 -0.114 0.000 2.281 279 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 279 K C 0.324 176.899 176.600 -0.042 0.000 1.046 279 K CA 0.355 56.607 56.287 -0.058 0.000 0.938 279 K CB -0.354 32.121 32.500 -0.041 0.000 0.737 279 K HN 0.330 nan 8.250 nan 0.000 0.458 280 C N 1.653 120.909 119.300 -0.075 0.000 2.604 280 C HA 0.051 4.511 4.460 -0.000 0.000 0.396 280 C C 0.823 175.784 174.990 -0.048 0.000 1.282 280 C CA -1.274 57.704 59.018 -0.067 0.000 2.292 280 C CB 0.443 28.126 27.740 -0.094 0.000 2.633 280 C HN 0.478 nan 8.230 nan 0.000 0.620 281 D N 0.412 120.790 120.400 -0.036 0.000 2.370 281 D HA 0.003 4.643 4.640 -0.000 0.000 0.235 281 D C 0.789 177.090 176.300 0.003 0.000 1.228 281 D CA 0.072 54.062 54.000 -0.017 0.000 0.884 281 D CB 0.510 41.293 40.800 -0.028 0.000 1.201 281 D HN 0.348 nan 8.370 nan 0.000 0.456 282 I N 1.223 121.806 120.570 0.021 0.000 2.162 282 I HA -0.153 4.017 4.170 -0.000 0.000 0.238 282 I C 1.962 178.119 176.117 0.065 0.000 1.076 282 I CA 1.226 62.553 61.300 0.046 0.000 1.353 282 I CB -0.511 37.514 38.000 0.043 0.000 1.063 282 I HN 0.507 nan 8.210 nan 0.000 0.408 283 D N 0.888 121.325 120.400 0.061 0.000 2.149 283 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 283 D C 2.287 178.662 176.300 0.124 0.000 0.990 283 D CA 1.963 56.014 54.000 0.085 0.000 0.839 283 D CB -0.171 40.677 40.800 0.080 0.000 0.948 283 D HN 0.513 nan 8.370 nan 0.000 0.460 284 I N -0.480 120.163 120.570 0.122 0.000 2.226 284 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 284 I C 2.322 178.523 176.117 0.140 0.000 1.100 284 I CA 1.008 62.423 61.300 0.191 0.000 1.374 284 I CB -0.370 37.714 38.000 0.141 0.000 1.057 284 I HN -0.208 nan 8.210 nan 0.000 0.413 285 R N 2.086 122.643 120.500 0.095 0.000 2.165 285 R HA -0.231 4.109 4.340 -0.000 0.000 0.254 285 R C 2.332 178.749 176.300 0.194 0.000 1.153 285 R CA 2.407 58.559 56.100 0.087 0.000 0.971 285 R CB -0.837 29.565 30.300 0.171 0.000 0.878 285 R HN 0.645 nan 8.270 nan 0.000 0.449 286 K N 0.633 121.157 120.400 0.206 0.000 2.280 286 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 286 K C 0.756 177.447 176.600 0.151 0.000 1.047 286 K CA 1.737 58.146 56.287 0.202 0.000 0.942 286 K CB -0.002 32.574 32.500 0.126 0.000 0.739 286 K HN 0.132 nan 8.250 nan 0.000 0.457 287 D N 1.379 121.844 120.400 0.108 0.000 2.110 287 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 287 D C 2.150 178.487 176.300 0.063 0.000 0.975 287 D CA 0.688 54.727 54.000 0.064 0.000 0.839 287 D CB -0.339 40.485 40.800 0.040 0.000 0.996 287 D HN 0.048 nan 8.370 nan 0.000 0.464 288 L N 0.310 121.553 121.223 0.033 0.000 1.989 288 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 288 L C 2.351 179.200 176.870 -0.034 0.000 1.071 288 L CA 1.443 56.257 54.840 -0.043 0.000 0.749 288 L CB -1.047 40.923 42.059 -0.148 0.000 0.890 288 L HN 0.095 nan 8.230 nan 0.000 0.431 289 Y N -0.834 119.503 120.300 0.062 0.000 2.384 289 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 289 Y C 2.242 178.175 175.900 0.056 0.000 1.152 289 Y CA 1.064 59.206 58.100 0.069 0.000 1.258 289 Y CB -0.586 37.918 38.460 0.073 0.000 0.979 289 Y HN 0.201 nan 8.280 nan 0.000 0.549 290 A N -1.495 121.435 122.820 0.184 0.000 2.390 290 A HA 0.189 4.509 4.320 -0.000 0.000 0.232 290 A C 0.802 178.429 177.584 0.071 0.000 1.233 290 A CA -0.076 52.029 52.037 0.114 0.000 0.907 290 A CB 0.104 19.157 19.000 0.089 0.000 0.967 290 A HN 0.229 nan 8.150 nan 0.000 0.512 291 N N 0.861 119.596 118.700 0.059 0.000 2.644 291 N HA 0.081 4.821 4.740 -0.000 0.000 0.313 291 N C -1.021 174.510 175.510 0.036 0.000 1.863 291 N CA -0.109 52.963 53.050 0.037 0.000 0.918 291 N CB 0.262 38.762 38.487 0.020 0.000 1.320 291 N HN 0.464 nan 8.380 nan 0.000 0.490 292 N N 0.608 119.339 118.700 0.051 0.000 2.448 292 N HA 0.145 4.885 4.740 -0.000 0.000 0.250 292 N C -0.875 174.664 175.510 0.048 0.000 1.136 292 N CA -0.164 52.917 53.050 0.051 0.000 0.953 292 N CB 0.601 39.135 38.487 0.078 0.000 1.251 292 N HN -0.117 nan 8.380 nan 0.000 0.502 293 V N 4.590 124.526 119.914 0.037 0.000 2.435 293 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 293 V C 0.207 176.322 176.094 0.034 0.000 1.030 293 V CA -0.555 61.764 62.300 0.033 0.000 0.881 293 V CB 1.469 33.306 31.823 0.025 0.000 0.983 293 V HN 0.651 nan 8.190 nan 0.000 0.445 294 M N 4.311 123.931 119.600 0.034 0.000 2.404 294 M HA 0.730 5.210 4.480 -0.000 0.000 0.338 294 M C -0.157 176.154 176.300 0.018 0.000 1.150 294 M CA -0.114 55.206 55.300 0.033 0.000 1.016 294 M CB 2.152 34.776 32.600 0.041 0.000 1.672 294 M HN 0.847 nan 8.290 nan 0.000 0.448 295 S N 0.795 116.503 115.700 0.012 0.000 2.661 295 S HA 0.973 5.443 4.470 -0.000 0.000 0.268 295 S C -0.488 174.106 174.600 -0.010 0.000 1.162 295 S CA -0.282 57.917 58.200 -0.002 0.000 0.817 295 S CB 1.502 64.709 63.200 0.013 0.000 1.141 295 S HN 1.502 nan 8.310 nan 0.000 0.477 296 G N -0.609 108.174 108.800 -0.028 0.000 2.662 296 G HA2 0.386 4.346 3.960 -0.000 0.000 0.686 296 G HA3 0.386 4.346 3.960 -0.000 0.000 0.686 296 G C 0.672 175.513 174.900 -0.098 0.000 1.271 296 G CA -0.019 45.056 45.100 -0.041 0.000 0.816 296 G HN 1.847 nan 8.290 nan 0.000 0.608 297 G N -0.885 107.843 108.800 -0.120 0.000 2.418 297 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 297 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 297 G C 1.892 176.651 174.900 -0.235 0.000 1.158 297 G CA 2.428 47.419 45.100 -0.183 0.000 0.771 297 G HN 1.416 nan 8.290 nan 0.000 0.545 298 T N 1.426 115.860 114.554 -0.199 0.000 2.803 298 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 298 T C 2.657 177.170 174.700 -0.311 0.000 1.052 298 T CA 1.924 63.865 62.100 -0.264 0.000 1.136 298 T CB -0.653 68.165 68.868 -0.084 0.000 0.864 298 T HN 0.588 nan 8.240 nan 0.000 0.467 299 T N 0.493 114.951 114.554 -0.161 0.000 3.077 299 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 299 T C 1.724 176.344 174.700 -0.134 0.000 1.146 299 T CA 0.417 62.465 62.100 -0.086 0.000 1.091 299 T CB -0.466 68.383 68.868 -0.032 0.000 0.892 299 T HN 0.128 nan 8.240 nan 0.000 0.533 300 M N 0.417 119.851 119.600 -0.277 0.000 2.632 300 M HA 0.138 4.618 4.480 -0.000 0.000 0.256 300 M C -0.218 175.961 176.300 -0.202 0.000 1.080 300 M CA -0.019 55.134 55.300 -0.245 0.000 1.084 300 M CB -1.348 31.083 32.600 -0.282 0.000 1.439 300 M HN 0.279 nan 8.290 nan 0.000 0.509 301 Y N 1.614 121.882 120.300 -0.053 0.000 2.810 301 Y HA 0.019 4.569 4.550 -0.000 0.000 0.332 301 Y C -1.601 174.248 175.900 -0.084 0.000 1.243 301 Y CA -1.963 56.099 58.100 -0.063 0.000 1.537 301 Y CB -0.848 37.613 38.460 0.001 0.000 1.265 301 Y HN 0.064 nan 8.280 nan 0.000 0.572 302 P HA 0.142 nan 4.420 nan 0.000 0.263 302 P C 0.646 177.954 177.300 0.013 0.000 1.276 302 P CA 1.296 64.327 63.100 -0.115 0.000 0.986 302 P CB 0.128 31.521 31.700 -0.513 0.000 1.105 303 G N 3.177 112.015 108.800 0.064 0.000 2.367 303 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.181 303 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.181 303 G C 0.864 175.813 174.900 0.081 0.000 1.000 303 G CA -0.015 45.120 45.100 0.059 0.000 0.693 303 G HN 0.508 nan 8.290 nan 0.000 0.480 304 I N 1.257 121.924 120.570 0.161 0.000 2.454 304 I HA 0.054 4.224 4.170 -0.000 0.000 0.254 304 I C 2.697 178.943 176.117 0.216 0.000 1.156 304 I CA 2.142 63.595 61.300 0.255 0.000 1.433 304 I CB 0.012 38.186 38.000 0.290 0.000 1.082 304 I HN 0.352 nan 8.210 nan 0.000 0.432 305 A N 0.201 123.098 122.820 0.128 0.000 1.903 305 A HA -0.149 4.171 4.320 -0.000 0.000 0.213 305 A C 1.855 179.484 177.584 0.074 0.000 1.185 305 A CA 1.441 53.538 52.037 0.101 0.000 0.628 305 A CB -0.527 18.513 19.000 0.065 0.000 0.830 305 A HN 0.392 nan 8.150 nan 0.000 0.446 306 D N -0.071 120.352 120.400 0.038 0.000 2.106 306 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 306 D C 2.076 178.358 176.300 -0.031 0.000 0.997 306 D CA 1.050 55.048 54.000 -0.003 0.000 0.834 306 D CB -0.379 40.403 40.800 -0.031 0.000 0.956 306 D HN 0.150 nan 8.370 nan 0.000 0.448 307 R N 0.056 120.527 120.500 -0.050 0.000 2.082 307 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 307 R C 2.222 178.463 176.300 -0.098 0.000 1.136 307 R CA 0.804 56.796 56.100 -0.180 0.000 0.935 307 R CB -0.663 29.472 30.300 -0.275 0.000 0.842 307 R HN 0.226 nan 8.270 nan 0.000 0.430 308 M N 0.963 120.661 119.600 0.163 0.000 2.144 308 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 308 M C 2.096 178.476 176.300 0.133 0.000 1.067 308 M CA 1.536 56.982 55.300 0.244 0.000 1.095 308 M CB -0.849 31.917 32.600 0.277 0.000 1.365 308 M HN 0.119 nan 8.290 nan 0.000 0.406 309 Q N 0.301 120.147 119.800 0.077 0.000 2.014 309 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 309 Q C 2.081 178.097 176.000 0.025 0.000 0.993 309 Q CA 1.529 57.363 55.803 0.051 0.000 0.850 309 Q CB -0.312 28.441 28.738 0.024 0.000 0.916 309 Q HN 0.338 nan 8.270 nan 0.000 0.417 310 K N 0.659 121.046 120.400 -0.023 0.000 2.097 310 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 310 K C 1.910 178.484 176.600 -0.044 0.000 1.050 310 K CA 0.807 57.064 56.287 -0.049 0.000 0.938 310 K CB -0.150 32.294 32.500 -0.092 0.000 0.718 310 K HN 0.261 nan 8.250 nan 0.000 0.442 311 E N 0.778 120.948 120.200 -0.050 0.000 2.051 311 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 311 E C 2.142 178.800 176.600 0.097 0.000 0.991 311 E CA 1.427 57.817 56.400 -0.016 0.000 0.799 311 E CB -0.268 29.410 29.700 -0.037 0.000 0.748 311 E HN 0.505 nan 8.360 nan 0.000 0.449 312 I N -0.254 120.405 120.570 0.149 0.000 2.500 312 I HA -0.118 4.052 4.170 -0.000 0.000 0.252 312 I C 2.429 178.602 176.117 0.092 0.000 1.142 312 I CA 1.570 62.978 61.300 0.180 0.000 1.451 312 I CB -0.847 37.328 38.000 0.292 0.000 1.093 312 I HN -0.086 nan 8.210 nan 0.000 0.430 313 T N -0.007 114.576 114.554 0.049 0.000 2.849 313 T HA -0.012 4.337 4.350 -0.000 0.000 0.270 313 T C 1.914 176.590 174.700 -0.040 0.000 1.066 313 T CA 1.107 63.202 62.100 -0.009 0.000 1.130 313 T CB -0.619 68.241 68.868 -0.013 0.000 0.864 313 T HN 0.483 nan 8.240 nan 0.000 0.481 314 A N 0.401 123.199 122.820 -0.037 0.000 2.235 314 A HA 0.467 4.787 4.320 -0.000 0.000 0.208 314 A C 2.087 179.613 177.584 -0.096 0.000 1.172 314 A CA 0.375 52.378 52.037 -0.056 0.000 0.786 314 A CB -0.531 18.442 19.000 -0.045 0.000 0.804 314 A HN 0.578 nan 8.150 nan 0.000 0.479 315 L N -1.820 119.318 121.223 -0.142 0.000 2.642 315 L HA 0.317 4.657 4.340 -0.000 0.000 0.233 315 L C 1.362 178.047 176.870 -0.308 0.000 1.077 315 L CA 0.197 54.827 54.840 -0.349 0.000 0.879 315 L CB -0.021 41.675 42.059 -0.605 0.000 1.151 315 L HN 0.302 nan 8.230 nan 0.000 0.495 316 A N 0.516 123.254 122.820 -0.137 0.000 2.287 316 A HA 0.523 4.843 4.320 -0.000 0.000 0.273 316 A C -2.212 175.297 177.584 -0.126 0.000 1.091 316 A CA -0.970 50.985 52.037 -0.137 0.000 0.817 316 A CB -0.522 18.251 19.000 -0.378 0.000 1.069 316 A HN -0.062 nan 8.150 nan 0.000 0.492 317 P HA 0.173 nan 4.420 nan 0.000 0.268 317 P C 0.409 177.647 177.300 -0.102 0.000 1.204 317 P CA 0.130 63.183 63.100 -0.078 0.000 0.768 317 P CB 0.860 32.529 31.700 -0.051 0.000 0.842 318 S N 0.682 116.344 115.700 -0.065 0.000 2.515 318 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 318 S C 1.519 176.090 174.600 -0.049 0.000 0.987 318 S CA 1.337 59.502 58.200 -0.058 0.000 0.936 318 S CB -0.734 62.442 63.200 -0.040 0.000 0.766 318 S HN 0.670 nan 8.310 nan 0.000 0.528 319 T N -0.730 113.797 114.554 -0.045 0.000 3.113 319 T HA 0.181 4.531 4.350 -0.000 0.000 0.263 319 T C 0.406 175.080 174.700 -0.042 0.000 1.143 319 T CA 0.288 62.369 62.100 -0.032 0.000 1.090 319 T CB -0.257 68.600 68.868 -0.017 0.000 0.922 319 T HN 0.163 nan 8.240 nan 0.000 0.521 320 M N 2.050 121.600 119.600 -0.083 0.000 2.264 320 M HA 0.397 4.876 4.480 -0.000 0.000 0.352 320 M C -0.275 175.978 176.300 -0.077 0.000 1.173 320 M CA -1.107 54.131 55.300 -0.104 0.000 1.075 320 M CB 1.381 33.825 32.600 -0.260 0.000 1.621 320 M HN -0.067 nan 8.290 nan 0.000 0.457 321 K N 4.092 124.477 120.400 -0.026 0.000 2.297 321 K HA 0.454 4.774 4.320 -0.000 0.000 0.286 321 K C -1.486 175.136 176.600 0.037 0.000 1.053 321 K CA -0.238 56.051 56.287 0.004 0.000 0.940 321 K CB 0.379 32.891 32.500 0.021 0.000 1.019 321 K HN 0.675 nan 8.250 nan 0.000 0.475 322 I N 3.723 124.317 120.570 0.039 0.000 2.603 322 I HA 0.384 4.554 4.170 -0.000 0.000 0.300 322 I C -0.618 175.548 176.117 0.082 0.000 1.017 322 I CA -0.320 61.036 61.300 0.093 0.000 1.098 322 I CB 1.930 39.979 38.000 0.081 0.000 1.279 322 I HN 0.518 nan 8.210 nan 0.000 0.437 323 K N 5.900 126.362 120.400 0.103 0.000 2.589 323 K HA 0.475 4.795 4.320 -0.000 0.000 0.253 323 K C -1.889 174.760 176.600 0.082 0.000 0.974 323 K CA -0.524 55.809 56.287 0.076 0.000 0.835 323 K CB 1.316 33.849 32.500 0.055 0.000 1.272 323 K HN 0.389 nan 8.250 nan 0.000 0.444 324 I N 5.761 126.376 120.570 0.075 0.000 2.307 324 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 324 I C -0.188 175.963 176.117 0.056 0.000 1.021 324 I CA -0.786 60.560 61.300 0.076 0.000 1.224 324 I CB 0.639 38.694 38.000 0.091 0.000 1.376 324 I HN 0.495 nan 8.210 nan 0.000 0.470 325 I N 5.972 126.570 120.570 0.046 0.000 2.287 325 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 325 I C 0.716 176.851 176.117 0.029 0.000 1.069 325 I CA -0.013 61.306 61.300 0.032 0.000 1.237 325 I CB 1.080 39.094 38.000 0.023 0.000 1.418 325 I HN 0.600 nan 8.210 nan 0.000 0.481 326 A N 8.188 131.025 122.820 0.028 0.000 2.341 326 A HA 0.731 5.051 4.320 -0.000 0.000 0.326 326 A C -2.334 175.257 177.584 0.011 0.000 1.402 326 A CA -1.329 50.721 52.037 0.022 0.000 0.957 326 A CB -0.506 18.511 19.000 0.028 0.000 1.151 326 A HN 0.404 nan 8.150 nan 0.000 0.533 327 P HA 0.167 nan 4.420 nan 0.000 0.271 327 P C -1.753 175.545 177.300 -0.003 0.000 1.218 327 P CA -1.149 61.954 63.100 0.004 0.000 0.780 327 P CB 0.514 32.219 31.700 0.008 0.000 0.901 328 P HA -0.164 nan 4.420 nan 0.000 0.221 328 P C 0.352 177.644 177.300 -0.014 0.000 1.145 328 P CA 1.445 64.540 63.100 -0.009 0.000 0.795 328 P CB 0.200 31.899 31.700 -0.001 0.000 0.775 329 E N -0.058 120.144 120.200 0.002 0.000 2.447 329 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 329 E C 1.943 178.532 176.600 -0.019 0.000 1.028 329 E CA -0.022 56.387 56.400 0.015 0.000 0.876 329 E CB -0.800 28.941 29.700 0.069 0.000 0.885 329 E HN 0.346 nan 8.360 nan 0.000 0.500 330 R N 2.160 122.642 120.500 -0.031 0.000 2.267 330 R HA -0.308 4.032 4.340 -0.000 0.000 0.259 330 R C 1.461 177.712 176.300 -0.081 0.000 1.192 330 R CA 1.959 58.037 56.100 -0.037 0.000 1.013 330 R CB -0.929 29.350 30.300 -0.035 0.000 0.877 330 R HN 0.295 nan 8.270 nan 0.000 0.474 331 K N -1.126 119.158 120.400 -0.194 0.000 2.486 331 K HA -0.056 4.264 4.320 -0.000 0.000 0.194 331 K C 0.308 176.697 176.600 -0.353 0.000 1.033 331 K CA 0.943 57.039 56.287 -0.318 0.000 1.004 331 K CB 0.133 32.341 32.500 -0.487 0.000 0.798 331 K HN 0.243 nan 8.250 nan 0.000 0.495 332 Y N 0.163 120.478 120.300 0.025 0.000 2.527 332 Y HA 0.326 4.876 4.550 -0.000 0.000 0.247 332 Y C 1.574 177.563 175.900 0.148 0.000 1.138 332 Y CA -1.119 57.025 58.100 0.073 0.000 1.228 332 Y CB 0.619 39.114 38.460 0.058 0.000 1.252 332 Y HN 0.002 nan 8.280 nan 0.000 0.531 333 S N -0.011 115.815 115.700 0.210 0.000 2.387 333 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 333 S C 2.123 176.823 174.600 0.167 0.000 1.035 333 S CA 1.758 60.057 58.200 0.165 0.000 1.014 333 S CB -0.412 62.841 63.200 0.089 0.000 0.836 333 S HN 0.272 nan 8.310 nan 0.000 0.466 334 V N -0.728 119.287 119.914 0.169 0.000 2.594 334 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 334 V C 1.683 177.883 176.094 0.176 0.000 1.069 334 V CA 1.517 63.903 62.300 0.143 0.000 1.082 334 V CB -0.579 31.319 31.823 0.125 0.000 0.680 334 V HN 0.690 nan 8.190 nan 0.000 0.469 335 W N 0.106 121.450 121.300 0.073 0.000 2.574 335 W HA 0.139 4.799 4.660 0.000 0.000 0.282 335 W C 2.116 178.667 176.519 0.053 0.000 1.197 335 W CA 0.532 57.908 57.345 0.051 0.000 1.376 335 W CB 0.011 29.491 29.460 0.034 0.000 1.091 335 W HN 0.122 nan 8.180 nan 0.000 0.569 336 I N 0.839 121.559 120.570 0.249 0.000 2.151 336 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 336 I C 2.621 178.723 176.117 -0.024 0.000 1.080 336 I CA 1.748 63.111 61.300 0.106 0.000 1.339 336 I CB -1.345 36.770 38.000 0.192 0.000 1.039 336 I HN 0.168 nan 8.210 nan 0.000 0.409 337 G N 0.655 109.484 108.800 0.048 0.000 2.491 337 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 337 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 337 G C 1.710 176.586 174.900 -0.040 0.000 1.180 337 G CA 1.017 46.196 45.100 0.132 0.000 0.774 337 G HN 0.512 nan 8.290 nan 0.000 0.562 338 G N 0.285 108.975 108.800 -0.183 0.000 2.459 338 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 338 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 338 G C 2.108 176.770 174.900 -0.397 0.000 1.183 338 G CA 1.726 46.641 45.100 -0.309 0.000 0.776 338 G HN 0.509 nan 8.290 nan 0.000 0.552 339 S N 0.201 115.552 115.700 -0.581 0.000 2.359 339 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 339 S C 2.437 176.891 174.600 -0.244 0.000 1.039 339 S CA 1.408 59.282 58.200 -0.544 0.000 1.042 339 S CB -0.324 62.342 63.200 -0.890 0.000 0.915 339 S HN 0.373 nan 8.310 nan 0.000 0.439 340 I N 0.813 121.292 120.570 -0.152 0.000 2.142 340 I HA -0.179 3.990 4.170 -0.000 0.000 0.240 340 I C 2.374 178.460 176.117 -0.052 0.000 1.078 340 I CA 1.066 62.349 61.300 -0.028 0.000 1.343 340 I CB -0.442 37.591 38.000 0.056 0.000 1.046 340 I HN 0.315 nan 8.210 nan 0.000 0.405 341 L N 1.220 122.330 121.223 -0.188 0.000 2.013 341 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 341 L C 2.563 178.988 176.870 -0.740 0.000 1.073 341 L CA 2.266 56.730 54.840 -0.626 0.000 0.753 341 L CB -0.749 40.694 42.059 -1.025 0.000 0.890 341 L HN 0.227 nan 8.230 nan 0.000 0.432 342 A N -1.290 121.277 122.820 -0.421 0.000 1.933 342 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 342 A C 2.243 179.984 177.584 0.261 0.000 1.175 342 A CA 1.664 53.767 52.037 0.109 0.000 0.628 342 A CB -0.937 18.247 19.000 0.306 0.000 0.814 342 A HN 0.632 nan 8.150 nan 0.000 0.444 343 S N -0.820 114.927 115.700 0.078 0.000 2.650 343 S HA 0.270 4.740 4.470 -0.000 0.000 0.219 343 S C 0.417 175.070 174.600 0.088 0.000 0.960 343 S CA -0.321 57.934 58.200 0.092 0.000 0.925 343 S CB -0.301 62.926 63.200 0.045 0.000 0.775 343 S HN 0.226 nan 8.310 nan 0.000 0.525 344 L N 2.857 124.129 121.223 0.081 0.000 2.367 344 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 344 L C 1.069 178.024 176.870 0.141 0.000 1.129 344 L CA 0.300 55.196 54.840 0.093 0.000 0.839 344 L CB 0.689 42.783 42.059 0.058 0.000 1.133 344 L HN 0.291 nan 8.230 nan 0.000 0.453 345 S N 1.399 117.160 115.700 0.102 0.000 2.465 345 S HA -0.136 4.334 4.470 -0.000 0.000 0.241 345 S C 1.523 176.180 174.600 0.094 0.000 1.000 345 S CA 1.479 59.734 58.200 0.091 0.000 0.964 345 S CB -0.215 63.022 63.200 0.062 0.000 0.763 345 S HN 0.879 nan 8.310 nan 0.000 0.512 346 T N -1.930 112.688 114.554 0.106 0.000 3.044 346 T HA 0.226 4.575 4.350 -0.000 0.000 0.250 346 T C 1.154 175.922 174.700 0.114 0.000 1.081 346 T CA -0.186 61.970 62.100 0.092 0.000 1.040 346 T CB -0.362 68.553 68.868 0.079 0.000 0.962 346 T HN 0.285 nan 8.240 nan 0.000 0.506 347 F N 1.928 121.853 119.950 -0.042 0.000 2.780 347 F HA 0.277 4.804 4.527 -0.000 0.000 0.299 347 F C 2.392 178.150 175.800 -0.071 0.000 1.146 347 F CA -0.123 57.793 58.000 -0.141 0.000 1.428 347 F CB -0.154 38.704 39.000 -0.236 0.000 1.115 347 F HN 0.111 nan 8.300 nan 0.000 0.583 348 Q N 0.620 120.463 119.800 0.071 0.000 2.167 348 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 348 Q C 1.512 177.525 176.000 0.022 0.000 0.970 348 Q CA 1.455 57.361 55.803 0.172 0.000 0.855 348 Q CB -0.183 28.645 28.738 0.151 0.000 0.911 348 Q HN 0.527 nan 8.270 nan 0.000 0.438 349 Q N -0.906 118.851 119.800 -0.072 0.000 2.415 349 Q HA 0.002 4.341 4.340 -0.000 0.000 0.206 349 Q C 0.665 176.546 176.000 -0.199 0.000 0.946 349 Q CA 0.268 56.017 55.803 -0.091 0.000 0.951 349 Q CB 0.074 28.783 28.738 -0.049 0.000 1.026 349 Q HN 0.329 nan 8.270 nan 0.000 0.510 350 M N -1.415 117.911 119.600 -0.457 0.000 2.308 350 M HA 0.228 4.708 4.480 -0.000 0.000 0.269 350 M C -0.588 175.245 176.300 -0.779 0.000 1.040 350 M CA -0.091 54.819 55.300 -0.649 0.000 1.024 350 M CB 0.291 32.315 32.600 -0.960 0.000 1.465 350 M HN 0.105 nan 8.290 nan 0.000 0.517 351 W N 2.552 123.504 121.300 -0.580 0.000 2.812 351 W HA 0.093 4.753 4.660 -0.000 0.000 0.376 351 W C -0.188 176.278 176.519 -0.088 0.000 1.309 351 W CA -0.466 56.706 57.345 -0.288 0.000 1.479 351 W CB -0.102 29.255 29.460 -0.173 0.000 1.595 351 W HN -0.038 nan 8.180 nan 0.000 0.508 352 I N 4.541 125.250 120.570 0.231 0.000 2.576 352 I HA -0.043 4.127 4.170 -0.000 0.000 0.288 352 I C 1.275 177.614 176.117 0.369 0.000 1.126 352 I CA 0.229 61.679 61.300 0.250 0.000 1.362 352 I CB -1.183 36.966 38.000 0.248 0.000 1.419 352 I HN 0.297 nan 8.210 nan 0.000 0.533 353 T N 3.431 118.129 114.554 0.239 0.000 2.824 353 T HA 0.272 4.622 4.350 -0.000 0.000 0.277 353 T C 1.292 176.015 174.700 0.039 0.000 0.975 353 T CA -0.653 61.579 62.100 0.220 0.000 0.966 353 T CB 1.289 70.227 68.868 0.117 0.000 1.054 353 T HN 0.566 nan 8.240 nan 0.000 0.533 354 K N 0.064 120.446 120.400 -0.030 0.000 2.152 354 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 354 K C 2.189 178.707 176.600 -0.138 0.000 1.048 354 K CA 1.296 57.410 56.287 -0.288 0.000 0.933 354 K CB -0.544 31.898 32.500 -0.095 0.000 0.721 354 K HN 0.504 nan 8.250 nan 0.000 0.447 355 Q N 1.130 120.896 119.800 -0.056 0.000 1.993 355 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 355 Q C 1.818 177.780 176.000 -0.064 0.000 0.984 355 Q CA 2.110 57.884 55.803 -0.049 0.000 0.837 355 Q CB -0.141 28.584 28.738 -0.023 0.000 0.902 355 Q HN 0.508 nan 8.270 nan 0.000 0.423 356 E N -0.315 119.860 120.200 -0.041 0.000 2.070 356 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 356 E C 1.725 178.277 176.600 -0.080 0.000 1.004 356 E CA 1.506 57.882 56.400 -0.039 0.000 0.805 356 E CB -0.638 29.067 29.700 0.009 0.000 0.744 356 E HN 0.406 nan 8.360 nan 0.000 0.451 357 Y N 1.687 121.836 120.300 -0.253 0.000 2.128 357 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 357 Y C 1.591 177.338 175.900 -0.254 0.000 1.154 357 Y CA 1.944 59.838 58.100 -0.343 0.000 1.149 357 Y CB -0.111 37.846 38.460 -0.838 0.000 0.976 357 Y HN 0.000 nan 8.280 nan 0.000 0.505 358 D N -0.135 120.070 120.400 -0.324 0.000 2.091 358 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 358 D C 2.037 178.175 176.300 -0.271 0.000 0.980 358 D CA 1.708 55.521 54.000 -0.312 0.000 0.831 358 D CB -0.406 40.309 40.800 -0.141 0.000 0.987 358 D HN 0.512 nan 8.370 nan 0.000 0.460 359 E N 0.598 120.688 120.200 -0.185 0.000 2.118 359 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 359 E C 1.855 178.364 176.600 -0.152 0.000 0.992 359 E CA 1.155 57.471 56.400 -0.139 0.000 0.804 359 E CB 0.009 29.651 29.700 -0.097 0.000 0.741 359 E HN 0.190 nan 8.360 nan 0.000 0.458 360 A N 0.567 123.276 122.820 -0.185 0.000 2.095 360 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 360 A C 1.171 178.614 177.584 -0.235 0.000 1.162 360 A CA 0.776 52.709 52.037 -0.172 0.000 0.753 360 A CB -0.136 18.785 19.000 -0.130 0.000 0.840 360 A HN 0.298 nan 8.150 nan 0.000 0.468 361 G N -1.131 107.424 108.800 -0.409 0.000 2.828 361 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.463 361 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.463 361 G C -1.422 173.211 174.900 -0.445 0.000 1.394 361 G CA -0.303 44.498 45.100 -0.500 0.000 0.862 361 G HN 0.061 nan 8.290 nan 0.000 0.540 362 P HA -0.070 nan 4.420 nan 0.000 0.218 362 P C 1.684 179.025 177.300 0.069 0.000 1.146 362 P CA 1.945 65.095 63.100 0.082 0.000 0.820 362 P CB -0.015 31.747 31.700 0.102 0.000 0.778 363 S N -1.406 114.287 115.700 -0.012 0.000 2.720 363 S HA 0.013 4.482 4.470 -0.000 0.000 0.222 363 S C 1.416 176.016 174.600 0.000 0.000 0.958 363 S CA 0.052 58.251 58.200 -0.001 0.000 0.943 363 S CB -0.790 62.396 63.200 -0.022 0.000 0.779 363 S HN 0.102 nan 8.310 nan 0.000 0.526 364 I N 0.482 121.061 120.570 0.015 0.000 3.603 364 I HA 0.230 4.400 4.170 -0.000 0.000 0.297 364 I C 0.647 176.792 176.117 0.048 0.000 1.269 364 I CA 0.281 61.593 61.300 0.020 0.000 1.361 364 I CB 0.290 38.294 38.000 0.007 0.000 1.063 364 I HN 0.109 nan 8.210 nan 0.000 0.448 365 V N 0.000 119.957 119.914 0.072 0.000 2.409 365 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 365 V CA 0.000 62.342 62.300 0.070 0.000 1.235 365 V CB 0.000 31.924 31.823 0.168 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556