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 2bns_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.517 177.584 -0.112 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 L N 0.270 121.411 121.223 -0.136 0.000 2.388 2 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 2 L C -0.183 176.554 176.870 -0.221 0.000 0.998 2 L CA -0.313 54.413 54.840 -0.191 0.000 0.817 2 L CB 1.691 43.638 42.059 -0.187 0.000 1.338 2 L HN 0.731 nan 8.230 nan 0.000 0.414 3 L N 1.160 122.191 121.223 -0.321 0.000 2.483 3 L HA 0.105 4.444 4.340 -0.000 0.000 0.276 3 L C 1.596 178.196 176.870 -0.449 0.000 1.213 3 L CA 0.164 54.721 54.840 -0.472 0.000 0.843 3 L CB 0.665 42.217 42.059 -0.845 0.000 1.107 3 L HN 0.943 nan 8.230 nan 0.000 0.487 4 S N 1.821 117.313 115.700 -0.346 0.000 2.420 4 S HA -0.237 4.233 4.470 -0.000 0.000 0.237 4 S C 1.112 175.675 174.600 -0.062 0.000 1.023 4 S CA 1.520 59.630 58.200 -0.149 0.000 0.991 4 S CB -0.516 62.662 63.200 -0.037 0.000 0.792 4 S HN 0.684 nan 8.310 nan 0.000 0.488 5 F N 0.541 120.505 119.950 0.024 0.000 2.653 5 F HA 0.585 5.111 4.527 -0.000 0.000 0.304 5 F C 1.566 177.457 175.800 0.151 0.000 1.092 5 F CA -0.853 57.189 58.000 0.071 0.000 1.279 5 F CB -0.366 38.692 39.000 0.097 0.000 1.044 5 F HN 0.259 nan 8.300 nan 0.000 0.564 6 E N 1.218 121.421 120.200 0.004 0.000 2.170 6 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 6 E C 2.318 178.989 176.600 0.118 0.000 0.981 6 E CA 0.273 56.726 56.400 0.088 0.000 0.830 6 E CB -0.078 29.503 29.700 -0.198 0.000 0.775 6 E HN 0.414 nan 8.360 nan 0.000 0.470 7 R N 1.260 121.760 120.500 0.001 0.000 2.103 7 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 7 R C 2.340 178.616 176.300 -0.040 0.000 1.142 7 R CA 2.168 58.235 56.100 -0.055 0.000 0.960 7 R CB -0.216 30.049 30.300 -0.058 0.000 0.858 7 R HN 0.165 nan 8.270 nan 0.000 0.439 8 K N -1.200 119.160 120.400 -0.066 0.000 2.362 8 K HA -0.150 4.170 4.320 -0.000 0.000 0.200 8 K C 0.933 177.402 176.600 -0.218 0.000 1.046 8 K CA 1.383 57.562 56.287 -0.180 0.000 0.952 8 K CB -0.105 32.220 32.500 -0.292 0.000 0.753 8 K HN 0.301 nan 8.250 nan 0.000 0.466 9 Y N 1.262 121.574 120.300 0.019 0.000 2.462 9 Y HA 0.207 4.756 4.550 -0.000 0.000 0.261 9 Y C 0.694 176.626 175.900 0.053 0.000 1.146 9 Y CA -0.353 57.772 58.100 0.042 0.000 1.283 9 Y CB 0.457 38.954 38.460 0.063 0.000 1.090 9 Y HN -0.110 nan 8.280 nan 0.000 0.526 10 R N 1.862 122.420 120.500 0.098 0.000 4.680 10 R HA 0.187 4.527 4.340 -0.000 0.000 0.222 10 R C -0.118 176.305 176.300 0.205 0.000 1.803 10 R CA -0.099 56.009 56.100 0.012 0.000 1.560 10 R CB -0.669 29.305 30.300 -0.543 0.000 1.412 10 R HN 0.117 nan 8.270 nan 0.000 0.815 11 V N -1.487 118.580 119.914 0.255 0.000 3.134 11 V HA 0.574 4.694 4.120 -0.000 0.000 0.313 11 V C -2.327 173.925 176.094 0.264 0.000 1.069 11 V CA -2.621 59.803 62.300 0.207 0.000 1.048 11 V CB 1.027 32.928 31.823 0.129 0.000 1.119 11 V HN 0.113 nan 8.190 nan 0.000 0.461 12 P HA 0.643 nan 4.420 nan 0.000 0.274 12 P C 0.098 177.473 177.300 0.124 0.000 1.231 12 P CA 0.878 64.079 63.100 0.169 0.000 0.790 12 P CB 0.875 32.653 31.700 0.131 0.000 0.951 13 G N -0.435 108.428 108.800 0.105 0.000 2.406 13 G HA2 0.424 4.384 3.960 -0.000 0.000 0.680 13 G HA3 0.424 4.384 3.960 -0.000 0.000 0.680 13 G C 0.130 175.067 174.900 0.062 0.000 1.338 13 G CA 0.391 45.538 45.100 0.079 0.000 0.941 13 G HN 0.966 nan 8.290 nan 0.000 0.633 14 G N -1.560 107.278 108.800 0.064 0.000 2.179 14 G HA2 0.193 4.153 3.960 -0.000 0.000 0.220 14 G HA3 0.193 4.153 3.960 -0.000 0.000 0.220 14 G C 1.018 175.969 174.900 0.085 0.000 0.990 14 G CA 1.223 46.359 45.100 0.060 0.000 0.646 14 G HN 2.703 nan 8.290 nan 0.000 0.517 15 T N -0.755 113.864 114.554 0.109 0.000 2.898 15 T HA 0.645 4.995 4.350 -0.000 0.000 0.301 15 T C 1.545 176.325 174.700 0.134 0.000 1.049 15 T CA 0.190 62.382 62.100 0.155 0.000 1.095 15 T CB 1.628 70.593 68.868 0.162 0.000 0.976 15 T HN 0.281 nan 8.240 nan 0.000 0.539 16 L N 1.148 122.479 121.223 0.181 0.000 2.470 16 L HA 0.351 4.690 4.340 -0.000 0.000 0.219 16 L C -0.027 176.892 176.870 0.082 0.000 1.071 16 L CA -0.072 54.859 54.840 0.153 0.000 0.850 16 L CB 0.526 42.727 42.059 0.236 0.000 1.040 16 L HN 0.466 nan 8.230 nan 0.000 0.475 17 V N -0.803 119.129 119.914 0.031 0.000 2.760 17 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 17 V C 0.587 176.607 176.094 -0.123 0.000 1.077 17 V CA -0.128 62.055 62.300 -0.195 0.000 0.910 17 V CB 1.478 32.907 31.823 -0.658 0.000 1.008 17 V HN 0.290 nan 8.190 nan 0.000 0.424 18 G N 2.625 111.365 108.800 -0.100 0.000 2.175 18 G HA2 0.089 4.049 3.960 -0.000 0.000 0.244 18 G HA3 0.089 4.049 3.960 -0.000 0.000 0.244 18 G C 1.145 176.039 174.900 -0.010 0.000 0.982 18 G CA 0.610 45.714 45.100 0.007 0.000 0.641 18 G HN 2.364 nan 8.290 nan 0.000 0.527 19 G N 0.972 109.776 108.800 0.007 0.000 2.611 19 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.301 19 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.301 19 G C 0.829 175.748 174.900 0.030 0.000 1.233 19 G CA 1.467 46.574 45.100 0.012 0.000 0.993 19 G HN 2.052 nan 8.290 nan 0.000 0.553 20 N N 1.008 119.714 118.700 0.011 0.000 2.398 20 N HA 0.283 5.023 4.740 -0.000 0.000 0.188 20 N C 2.110 177.615 175.510 -0.007 0.000 1.122 20 N CA 1.202 54.272 53.050 0.033 0.000 0.866 20 N CB 0.022 38.533 38.487 0.041 0.000 0.970 20 N HN 0.590 nan 8.380 nan 0.000 0.462 21 L N -0.999 120.142 121.223 -0.138 0.000 2.079 21 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 21 L C 0.535 177.168 176.870 -0.395 0.000 1.081 21 L CA 1.375 55.986 54.840 -0.381 0.000 0.752 21 L CB -0.155 41.474 42.059 -0.718 0.000 0.896 21 L HN 0.130 nan 8.230 nan 0.000 0.433 22 F N -2.269 117.737 119.950 0.094 0.000 2.698 22 F HA 0.180 4.707 4.527 -0.000 0.000 0.304 22 F C 0.415 175.980 175.800 -0.392 0.000 1.108 22 F CA -0.890 57.061 58.000 -0.082 0.000 1.263 22 F CB -0.018 38.881 39.000 -0.168 0.000 1.013 22 F HN -0.143 nan 8.300 nan 0.000 0.532 23 D N 1.942 122.383 120.400 0.067 0.000 2.631 23 D HA 0.251 4.891 4.640 -0.000 0.000 0.227 23 D C -0.537 175.826 176.300 0.105 0.000 1.146 23 D CA 0.149 54.169 54.000 0.033 0.000 1.009 23 D CB -0.387 40.500 40.800 0.144 0.000 1.057 23 D HN 0.159 nan 8.370 nan 0.000 0.509 24 F N -1.282 118.516 119.950 -0.253 0.000 2.779 24 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 24 F C -1.388 174.239 175.800 -0.289 0.000 1.164 24 F CA -1.461 56.483 58.000 -0.094 0.000 0.924 24 F CB 1.099 40.138 39.000 0.065 0.000 1.348 24 F HN -0.153 nan 8.300 nan 0.000 0.467 25 W N 1.026 122.497 121.300 0.284 0.000 2.781 25 W HA 0.702 5.362 4.660 -0.000 0.000 0.345 25 W C -1.557 175.115 176.519 0.255 0.000 1.085 25 W CA -1.204 56.252 57.345 0.185 0.000 1.198 25 W CB 2.289 31.867 29.460 0.196 0.000 1.423 25 W HN 0.331 nan 8.180 nan 0.000 0.532 26 V N 2.670 122.837 119.914 0.422 0.000 2.350 26 V HA 0.529 4.649 4.120 -0.000 0.000 0.285 26 V C 0.755 177.062 176.094 0.355 0.000 1.014 26 V CA 0.446 62.950 62.300 0.339 0.000 0.831 26 V CB 0.567 32.535 31.823 0.240 0.000 1.000 26 V HN 0.961 nan 8.190 nan 0.000 0.433 27 G N 7.669 116.620 108.800 0.251 0.000 2.591 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.298 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.298 27 G C -0.841 174.131 174.900 0.120 0.000 1.195 27 G CA 0.477 45.675 45.100 0.163 0.000 0.989 27 G HN 0.597 nan 8.290 nan 0.000 0.551 28 P HA 0.196 nan 4.420 nan 0.000 0.227 28 P C 0.626 177.968 177.300 0.070 0.000 1.161 28 P CA 0.584 63.627 63.100 -0.094 0.000 0.788 28 P CB 0.026 31.537 31.700 -0.316 0.000 0.822 29 F N 0.254 120.348 119.950 0.239 0.000 2.495 29 F HA 0.156 4.683 4.527 -0.000 0.000 0.365 29 F C 1.195 177.141 175.800 0.242 0.000 1.090 29 F CA -0.691 57.431 58.000 0.204 0.000 1.235 29 F CB -0.077 38.983 39.000 0.099 0.000 1.119 29 F HN -0.112 nan 8.300 nan 0.000 0.562 30 Y N 3.550 123.948 120.300 0.163 0.000 2.346 30 Y HA 0.342 4.892 4.550 -0.000 0.000 0.330 30 Y C 0.268 175.998 175.900 -0.283 0.000 1.178 30 Y CA -0.543 57.345 58.100 -0.353 0.000 1.331 30 Y CB 0.744 38.957 38.460 -0.411 0.000 1.253 30 Y HN 0.449 nan 8.280 nan 0.000 0.529 31 V N 4.420 123.527 119.914 -1.345 0.000 2.804 31 V HA 0.395 4.515 4.120 -0.000 0.000 0.218 31 V C 1.068 176.514 176.094 -1.080 0.000 1.159 31 V CA 0.598 62.275 62.300 -1.038 0.000 1.223 31 V CB -1.251 29.885 31.823 -1.146 0.000 0.917 31 V HN 1.243 nan 8.190 nan 0.000 0.510 32 G N -0.646 107.454 108.800 -1.166 0.000 2.880 32 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.617 32 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.617 32 G C 0.079 174.802 174.900 -0.295 0.000 1.493 32 G CA 0.373 45.218 45.100 -0.425 0.000 0.916 32 G HN 0.541 nan 8.290 nan 0.000 0.553 33 F N 0.320 120.070 119.950 -0.334 0.000 2.120 33 F HA 0.029 4.555 4.527 -0.000 0.000 0.300 33 F C 2.399 177.817 175.800 -0.637 0.000 1.095 33 F CA 2.724 60.291 58.000 -0.722 0.000 1.249 33 F CB -0.227 38.389 39.000 -0.641 0.000 0.995 33 F HN 0.332 nan 8.300 nan 0.000 0.480 34 F N 0.325 120.257 119.950 -0.030 0.000 2.407 34 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 34 F C 2.572 178.310 175.800 -0.104 0.000 1.097 34 F CA 0.945 58.922 58.000 -0.038 0.000 1.422 34 F CB -1.345 37.726 39.000 0.118 0.000 1.067 34 F HN 0.034 nan 8.300 nan 0.000 0.539 35 G N 0.116 108.878 108.800 -0.063 0.000 2.403 35 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 35 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 35 G C 1.880 176.687 174.900 -0.154 0.000 1.154 35 G CA 1.156 46.182 45.100 -0.123 0.000 0.784 35 G HN 0.354 nan 8.290 nan 0.000 0.538 36 V N -0.196 119.494 119.914 -0.373 0.000 2.379 36 V HA 0.133 4.253 4.120 -0.000 0.000 0.245 36 V C 2.890 178.837 176.094 -0.246 0.000 1.044 36 V CA 2.016 64.100 62.300 -0.359 0.000 1.036 36 V CB -0.832 30.606 31.823 -0.642 0.000 0.664 36 V HN 0.381 nan 8.190 nan 0.000 0.453 37 A N 0.502 123.065 122.820 -0.428 0.000 1.908 37 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 37 A C 2.376 180.043 177.584 0.138 0.000 1.181 37 A CA 2.847 54.734 52.037 -0.250 0.000 0.627 37 A CB -1.484 17.363 19.000 -0.255 0.000 0.818 37 A HN 0.593 nan 8.150 nan 0.000 0.445 38 T N -0.984 113.695 114.554 0.207 0.000 2.708 38 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 38 T C 1.610 176.441 174.700 0.217 0.000 1.037 38 T CA 1.610 63.895 62.100 0.309 0.000 1.146 38 T CB -0.415 68.680 68.868 0.377 0.000 0.865 38 T HN 0.502 nan 8.240 nan 0.000 0.435 39 F N 1.029 120.999 119.950 0.032 0.000 2.126 39 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 39 F C 1.891 177.672 175.800 -0.032 0.000 1.096 39 F CA 1.268 59.256 58.000 -0.021 0.000 1.255 39 F CB -0.395 38.565 39.000 -0.067 0.000 0.997 39 F HN 0.194 nan 8.300 nan 0.000 0.479 40 F N 0.064 119.903 119.950 -0.187 0.000 2.051 40 F HA -0.199 4.328 4.527 -0.000 0.000 0.296 40 F C 1.935 177.515 175.800 -0.367 0.000 1.122 40 F CA 1.733 59.523 58.000 -0.351 0.000 1.201 40 F CB -1.004 37.761 39.000 -0.392 0.000 0.978 40 F HN -0.052 nan 8.300 nan 0.000 0.472 41 F N 1.017 120.883 119.950 -0.140 0.000 2.120 41 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 41 F C 2.613 178.186 175.800 -0.378 0.000 1.095 41 F CA 1.433 59.272 58.000 -0.269 0.000 1.249 41 F CB -1.492 37.451 39.000 -0.094 0.000 0.995 41 F HN 0.134 nan 8.300 nan 0.000 0.480 42 A N -0.451 122.278 122.820 -0.152 0.000 1.929 42 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 42 A C 2.403 179.779 177.584 -0.346 0.000 1.176 42 A CA 1.356 53.255 52.037 -0.231 0.000 0.628 42 A CB -1.200 17.700 19.000 -0.167 0.000 0.816 42 A HN 0.282 nan 8.150 nan 0.000 0.444 43 A N -0.139 122.360 122.820 -0.534 0.000 1.858 43 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 43 A C 2.123 179.445 177.584 -0.438 0.000 1.190 43 A CA 1.771 53.464 52.037 -0.572 0.000 0.617 43 A CB -0.740 17.748 19.000 -0.855 0.000 0.827 43 A HN 0.714 nan 8.150 nan 0.000 0.443 44 L N 0.215 121.118 121.223 -0.533 0.000 2.042 44 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 44 L C 2.348 179.049 176.870 -0.280 0.000 1.076 44 L CA 2.517 57.089 54.840 -0.446 0.000 0.749 44 L CB -1.121 40.566 42.059 -0.619 0.000 0.893 44 L HN 0.302 nan 8.230 nan 0.000 0.432 45 G N -0.648 107.994 108.800 -0.263 0.000 2.403 45 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.216 45 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.216 45 G C 1.661 176.466 174.900 -0.159 0.000 1.154 45 G CA 0.905 45.883 45.100 -0.204 0.000 0.784 45 G HN 0.463 nan 8.290 nan 0.000 0.538 46 I N 0.405 120.870 120.570 -0.174 0.000 2.226 46 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 46 I C 2.642 178.720 176.117 -0.065 0.000 1.100 46 I CA 0.838 62.067 61.300 -0.118 0.000 1.374 46 I CB -0.141 37.775 38.000 -0.140 0.000 1.057 46 I HN 0.147 nan 8.210 nan 0.000 0.413 47 I N 0.356 120.867 120.570 -0.100 0.000 2.179 47 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 47 I C 2.415 178.540 176.117 0.014 0.000 1.088 47 I CA 1.465 62.732 61.300 -0.055 0.000 1.357 47 I CB -0.258 37.666 38.000 -0.127 0.000 1.051 47 I HN 0.184 nan 8.210 nan 0.000 0.409 48 L N 0.154 121.370 121.223 -0.012 0.000 2.131 48 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 48 L C 2.472 179.410 176.870 0.113 0.000 1.092 48 L CA 1.396 56.278 54.840 0.069 0.000 0.759 48 L CB -0.404 41.658 42.059 0.005 0.000 0.903 48 L HN 0.261 nan 8.230 nan 0.000 0.435 49 I N -0.333 120.273 120.570 0.061 0.000 2.252 49 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 49 I C 2.790 178.984 176.117 0.129 0.000 1.102 49 I CA 1.061 62.406 61.300 0.076 0.000 1.385 49 I CB -0.402 37.620 38.000 0.038 0.000 1.064 49 I HN 0.180 nan 8.210 nan 0.000 0.414 50 A N 0.423 123.348 122.820 0.174 0.000 1.883 50 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 50 A C 2.301 180.030 177.584 0.242 0.000 1.186 50 A CA 1.579 53.783 52.037 0.279 0.000 0.624 50 A CB -1.300 17.886 19.000 0.309 0.000 0.822 50 A HN 0.723 nan 8.150 nan 0.000 0.444 51 W N 0.270 121.571 121.300 0.000 0.000 2.358 51 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 51 W C 2.582 179.065 176.519 -0.060 0.000 1.208 51 W CA 1.366 58.690 57.345 -0.036 0.000 1.274 51 W CB 0.004 29.447 29.460 -0.029 0.000 1.138 51 W HN 0.404 nan 8.180 nan 0.000 0.515 52 S N 0.187 115.914 115.700 0.046 0.000 2.399 52 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 52 S C 1.815 176.347 174.600 -0.114 0.000 1.022 52 S CA 1.446 59.599 58.200 -0.079 0.000 0.983 52 S CB -0.375 62.828 63.200 0.005 0.000 0.803 52 S HN 0.299 nan 8.310 nan 0.000 0.480 53 A N 0.327 123.086 122.820 -0.101 0.000 1.970 53 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 53 A C 2.195 179.554 177.584 -0.375 0.000 1.170 53 A CA 1.080 52.999 52.037 -0.196 0.000 0.645 53 A CB -0.571 18.330 19.000 -0.165 0.000 0.816 53 A HN 0.413 nan 8.150 nan 0.000 0.447 54 V N 0.330 120.015 119.914 -0.382 0.000 2.358 54 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 54 V C 2.537 178.441 176.094 -0.317 0.000 1.047 54 V CA 1.781 63.860 62.300 -0.367 0.000 1.035 54 V CB -0.754 30.981 31.823 -0.147 0.000 0.658 54 V HN 0.562 nan 8.190 nan 0.000 0.452 55 L N -0.386 120.616 121.223 -0.369 0.000 2.017 55 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 55 L C 2.649 179.389 176.870 -0.216 0.000 1.073 55 L CA 2.077 56.709 54.840 -0.347 0.000 0.745 55 L CB -0.649 41.160 42.059 -0.416 0.000 0.894 55 L HN 0.373 nan 8.230 nan 0.000 0.432 56 Q N 0.086 119.783 119.800 -0.173 0.000 2.226 56 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 56 Q C 1.200 177.136 176.000 -0.107 0.000 0.975 56 Q CA 1.099 56.840 55.803 -0.102 0.000 0.866 56 Q CB 0.158 28.866 28.738 -0.049 0.000 0.915 56 Q HN 0.620 nan 8.270 nan 0.000 0.440 57 G N 0.145 108.847 108.800 -0.163 0.000 2.131 57 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.201 57 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.201 57 G C -0.059 174.752 174.900 -0.149 0.000 1.000 57 G CA 0.400 45.407 45.100 -0.154 0.000 0.680 57 G HN 0.427 nan 8.290 nan 0.000 0.514 58 T N -2.325 112.115 114.554 -0.190 0.000 2.883 58 T HA 0.579 4.929 4.350 -0.000 0.000 0.301 58 T C -0.151 174.462 174.700 -0.144 0.000 1.158 58 T CA -0.256 61.781 62.100 -0.105 0.000 1.007 58 T CB 1.254 70.123 68.868 0.002 0.000 1.186 58 T HN 0.294 nan 8.240 nan 0.000 0.499 59 W N 1.394 122.720 121.300 0.043 0.000 2.871 59 W HA 0.362 5.022 4.660 -0.000 0.000 0.340 59 W C 0.962 177.509 176.519 0.048 0.000 1.058 59 W CA -0.655 56.716 57.345 0.043 0.000 1.633 59 W CB 0.669 30.152 29.460 0.038 0.000 1.067 59 W HN 0.475 nan 8.180 nan 0.000 0.554 60 N N 1.973 120.839 118.700 0.276 0.000 2.452 60 N HA 0.008 4.747 4.740 -0.000 0.000 0.266 60 N C -1.771 173.856 175.510 0.195 0.000 1.209 60 N CA -0.772 52.399 53.050 0.201 0.000 0.929 60 N CB 1.435 40.016 38.487 0.156 0.000 1.063 60 N HN -0.107 nan 8.380 nan 0.000 0.472 61 P HA -0.083 nan 4.420 nan 0.000 0.220 61 P C 0.943 178.349 177.300 0.177 0.000 1.148 61 P CA 0.971 64.165 63.100 0.156 0.000 0.803 61 P CB 0.360 32.130 31.700 0.115 0.000 0.782 62 Q N -1.123 118.812 119.800 0.225 0.000 2.291 62 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 62 Q C 1.622 177.822 176.000 0.333 0.000 0.976 62 Q CA 0.992 57.010 55.803 0.358 0.000 0.875 62 Q CB -0.526 28.428 28.738 0.360 0.000 0.927 62 Q HN 0.305 nan 8.270 nan 0.000 0.450 63 L N -0.185 121.170 121.223 0.219 0.000 2.316 63 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 63 L C 1.072 178.036 176.870 0.156 0.000 1.070 63 L CA 0.091 55.038 54.840 0.178 0.000 0.820 63 L CB -0.425 41.712 42.059 0.130 0.000 0.992 63 L HN 0.103 nan 8.230 nan 0.000 0.466 64 I N 0.345 120.999 120.570 0.140 0.000 2.741 64 I HA -0.091 4.079 4.170 -0.000 0.000 0.288 64 I C 0.524 176.692 176.117 0.085 0.000 1.192 64 I CA 0.754 62.117 61.300 0.104 0.000 1.426 64 I CB 0.349 38.416 38.000 0.111 0.000 1.367 64 I HN 0.095 nan 8.210 nan 0.000 0.563 65 S N 5.860 121.586 115.700 0.042 0.000 2.720 65 S HA 0.430 4.900 4.470 -0.000 0.000 0.278 65 S C -0.853 173.650 174.600 -0.161 0.000 1.172 65 S CA -0.681 57.460 58.200 -0.098 0.000 1.019 65 S CB 1.027 64.115 63.200 -0.185 0.000 1.049 65 S HN 0.265 nan 8.310 nan 0.000 0.483 66 V N 6.605 126.448 119.914 -0.118 0.000 2.318 66 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 66 V C -0.814 175.214 176.094 -0.111 0.000 1.030 66 V CA -0.501 61.793 62.300 -0.010 0.000 0.844 66 V CB -0.417 31.480 31.823 0.123 0.000 1.015 66 V HN 0.812 nan 8.190 nan 0.000 0.460 67 Y N 6.753 127.033 120.300 -0.034 0.000 2.301 67 Y HA 0.429 4.979 4.550 -0.000 0.000 0.325 67 Y C -1.610 174.057 175.900 -0.388 0.000 1.203 67 Y CA -2.342 55.644 58.100 -0.189 0.000 1.255 67 Y CB 0.815 39.197 38.460 -0.130 0.000 1.232 67 Y HN 0.417 nan 8.280 nan 0.000 0.501 68 P HA 0.141 nan 4.420 nan 0.000 0.275 68 P C -2.636 174.398 177.300 -0.443 0.000 1.266 68 P CA -1.603 60.845 63.100 -1.086 0.000 0.793 68 P CB 0.011 30.654 31.700 -1.760 0.000 1.074 69 P HA 0.046 nan 4.420 nan 0.000 0.268 69 P C -0.172 177.089 177.300 -0.065 0.000 1.208 69 P CA 0.272 63.253 63.100 -0.197 0.000 0.777 69 P CB -0.021 31.563 31.700 -0.193 0.000 0.875 70 A N 2.176 125.047 122.820 0.085 0.000 2.448 70 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 70 A C 1.585 179.191 177.584 0.036 0.000 1.080 70 A CA -0.091 51.974 52.037 0.046 0.000 0.779 70 A CB -0.660 18.380 19.000 0.066 0.000 1.026 70 A HN 0.639 nan 8.150 nan 0.000 0.499 71 L N 0.089 121.258 121.223 -0.090 0.000 2.127 71 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 71 L C 2.220 179.044 176.870 -0.076 0.000 1.089 71 L CA 1.788 56.528 54.840 -0.168 0.000 0.757 71 L CB -0.601 41.277 42.059 -0.300 0.000 0.899 71 L HN 0.811 nan 8.230 nan 0.000 0.434 72 E N -0.641 119.519 120.200 -0.068 0.000 2.209 72 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 72 E C 1.753 178.286 176.600 -0.112 0.000 0.993 72 E CA 1.126 57.463 56.400 -0.106 0.000 0.819 72 E CB -0.292 29.311 29.700 -0.161 0.000 0.745 72 E HN 0.454 nan 8.360 nan 0.000 0.477 73 Y N 0.247 120.529 120.300 -0.031 0.000 2.639 73 Y HA -0.022 4.528 4.550 -0.000 0.000 0.297 73 Y C 1.811 177.725 175.900 0.023 0.000 1.151 73 Y CA 0.724 58.831 58.100 0.012 0.000 1.335 73 Y CB -0.478 38.007 38.460 0.041 0.000 0.994 73 Y HN 0.122 nan 8.280 nan 0.000 0.548 74 G N 0.673 109.529 108.800 0.093 0.000 2.652 74 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.318 74 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.318 74 G C 0.539 175.418 174.900 -0.035 0.000 1.295 74 G CA 0.744 45.852 45.100 0.014 0.000 0.999 74 G HN 0.299 nan 8.290 nan 0.000 0.548 75 L N 2.387 123.551 121.223 -0.098 0.000 2.818 75 L HA 0.477 4.817 4.340 -0.000 0.000 0.243 75 L C 1.739 178.786 176.870 0.295 0.000 1.185 75 L CA 0.100 54.808 54.840 -0.221 0.000 0.988 75 L CB -0.133 41.684 42.059 -0.403 0.000 1.292 75 L HN 0.683 nan 8.230 nan 0.000 0.519 76 G N -0.266 108.708 108.800 0.290 0.000 2.599 76 G HA2 0.418 4.378 3.960 -0.000 0.000 0.264 76 G HA3 0.418 4.378 3.960 -0.000 0.000 0.264 76 G C 0.315 175.417 174.900 0.336 0.000 1.200 76 G CA -0.031 45.249 45.100 0.300 0.000 0.896 76 G HN 0.175 nan 8.290 nan 0.000 0.536 77 G N -1.244 107.682 108.800 0.210 0.000 2.569 77 G HA2 0.626 4.586 3.960 -0.000 0.000 0.249 77 G HA3 0.626 4.586 3.960 -0.000 0.000 0.249 77 G C -0.072 174.835 174.900 0.012 0.000 1.216 77 G CA 0.554 45.707 45.100 0.089 0.000 0.845 77 G HN 1.146 nan 8.290 nan 0.000 0.568 78 A N 1.536 124.247 122.820 -0.182 0.000 2.423 78 A HA 0.884 5.203 4.320 -0.000 0.000 0.304 78 A C -2.652 174.803 177.584 -0.215 0.000 1.104 78 A CA -1.466 50.294 52.037 -0.462 0.000 0.757 78 A CB 1.411 19.772 19.000 -1.065 0.000 1.313 78 A HN 0.532 nan 8.150 nan 0.000 0.423 79 P HA 0.162 nan 4.420 nan 0.000 0.267 79 P C 0.976 178.230 177.300 -0.078 0.000 1.200 79 P CA -0.132 62.935 63.100 -0.055 0.000 0.772 79 P CB 0.362 32.059 31.700 -0.004 0.000 0.855 80 L N 2.246 123.448 121.223 -0.034 0.000 1.991 80 L HA -0.340 4.000 4.340 -0.000 0.000 0.221 80 L C 2.343 179.173 176.870 -0.066 0.000 1.079 80 L CA 2.468 57.291 54.840 -0.027 0.000 0.778 80 L CB -1.273 40.801 42.059 0.025 0.000 0.893 80 L HN 0.442 nan 8.230 nan 0.000 0.437 81 A N -0.744 122.022 122.820 -0.090 0.000 2.070 81 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 81 A C 1.875 179.412 177.584 -0.078 0.000 1.159 81 A CA 1.440 53.410 52.037 -0.112 0.000 0.656 81 A CB -0.255 18.668 19.000 -0.127 0.000 0.800 81 A HN 0.391 nan 8.150 nan 0.000 0.453 82 K N -1.599 118.752 120.400 -0.082 0.000 2.699 82 K HA 0.376 4.696 4.320 -0.000 0.000 0.210 82 K C 0.690 177.181 176.600 -0.181 0.000 1.076 82 K CA 0.409 56.644 56.287 -0.088 0.000 1.109 82 K CB 0.380 32.866 32.500 -0.024 0.000 0.862 82 K HN 0.477 nan 8.250 nan 0.000 0.470 83 G N -0.549 108.166 108.800 -0.142 0.000 2.480 83 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 83 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 83 G C 0.978 175.827 174.900 -0.085 0.000 1.004 83 G CA -0.187 44.823 45.100 -0.151 0.000 0.696 83 G HN 0.377 nan 8.290 nan 0.000 0.478 84 G N 0.856 109.590 108.800 -0.110 0.000 2.408 84 G HA2 0.116 4.076 3.960 -0.000 0.000 0.217 84 G HA3 0.116 4.076 3.960 -0.000 0.000 0.217 84 G C 1.722 176.608 174.900 -0.023 0.000 1.150 84 G CA 1.495 46.551 45.100 -0.074 0.000 0.776 84 G HN 0.439 nan 8.290 nan 0.000 0.542 85 L N -0.427 120.798 121.223 0.003 0.000 2.043 85 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 85 L C 2.344 179.236 176.870 0.037 0.000 1.075 85 L CA 1.235 56.091 54.840 0.027 0.000 0.752 85 L CB -1.149 40.930 42.059 0.034 0.000 0.891 85 L HN 0.576 nan 8.230 nan 0.000 0.432 86 W N 0.277 121.491 121.300 -0.143 0.000 2.363 86 W HA -0.225 4.435 4.660 -0.000 0.000 0.296 86 W C 2.541 178.922 176.519 -0.231 0.000 1.212 86 W CA 1.468 58.691 57.345 -0.203 0.000 1.260 86 W CB -0.009 29.256 29.460 -0.326 0.000 1.131 86 W HN 0.238 nan 8.180 nan 0.000 0.530 87 Q N -0.014 119.816 119.800 0.049 0.000 2.119 87 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 87 Q C 2.088 177.886 176.000 -0.338 0.000 0.972 87 Q CA 1.914 57.581 55.803 -0.226 0.000 0.847 87 Q CB -0.328 28.279 28.738 -0.219 0.000 0.903 87 Q HN 0.437 nan 8.270 nan 0.000 0.433 88 I N -0.028 120.416 120.570 -0.209 0.000 2.584 88 I HA -0.173 3.997 4.170 -0.000 0.000 0.255 88 I C 1.943 177.931 176.117 -0.215 0.000 1.145 88 I CA 0.706 61.901 61.300 -0.174 0.000 1.462 88 I CB -0.040 37.906 38.000 -0.090 0.000 1.102 88 I HN 0.142 nan 8.210 nan 0.000 0.433 89 I N 0.494 120.924 120.570 -0.232 0.000 2.394 89 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 89 I C 2.395 178.287 176.117 -0.376 0.000 1.136 89 I CA 1.341 62.488 61.300 -0.254 0.000 1.425 89 I CB -0.427 37.481 38.000 -0.153 0.000 1.079 89 I HN 0.190 nan 8.210 nan 0.000 0.425 90 T N 0.885 115.126 114.554 -0.522 0.000 2.857 90 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 90 T C 1.901 176.340 174.700 -0.435 0.000 1.048 90 T CA 1.126 62.879 62.100 -0.578 0.000 1.139 90 T CB -0.149 68.062 68.868 -1.095 0.000 0.874 90 T HN 0.234 nan 8.240 nan 0.000 0.455 91 I N 0.660 120.997 120.570 -0.388 0.000 2.252 91 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 91 I C 2.569 178.469 176.117 -0.362 0.000 1.102 91 I CA 0.767 61.884 61.300 -0.306 0.000 1.385 91 I CB -0.418 37.464 38.000 -0.197 0.000 1.064 91 I HN 0.318 nan 8.210 nan 0.000 0.414 92 C N 0.637 119.748 119.300 -0.315 0.000 2.453 92 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 92 C C 3.227 177.883 174.990 -0.557 0.000 1.262 92 C CA 0.822 59.664 59.018 -0.293 0.000 1.718 92 C CB -1.188 26.445 27.740 -0.180 0.000 2.031 92 C HN 0.597 nan 8.230 nan 0.000 0.480 93 A N 0.468 122.893 122.820 -0.659 0.000 1.892 93 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 93 A C 2.182 178.948 177.584 -1.364 0.000 1.188 93 A CA 2.794 54.139 52.037 -1.153 0.000 0.631 93 A CB -1.251 17.109 19.000 -1.067 0.000 0.822 93 A HN 0.584 nan 8.150 nan 0.000 0.447 94 T N -0.419 113.692 114.554 -0.737 0.000 2.746 94 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 94 T C 1.976 176.388 174.700 -0.479 0.000 1.039 94 T CA 1.460 63.297 62.100 -0.439 0.000 1.142 94 T CB -0.685 68.047 68.868 -0.227 0.000 0.866 94 T HN 0.608 nan 8.240 nan 0.000 0.444 95 G N 1.148 109.484 108.800 -0.773 0.000 2.421 95 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 95 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 95 G C 1.844 176.359 174.900 -0.641 0.000 1.171 95 G CA 0.916 45.343 45.100 -1.123 0.000 0.775 95 G HN 0.575 nan 8.290 nan 0.000 0.543 96 A N 0.510 123.009 122.820 -0.536 0.000 1.902 96 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 96 A C 2.176 179.848 177.584 0.147 0.000 1.181 96 A CA 1.529 53.521 52.037 -0.075 0.000 0.623 96 A CB -0.512 18.392 19.000 -0.162 0.000 0.818 96 A HN 0.249 nan 8.150 nan 0.000 0.443 97 F N -0.077 119.832 119.950 -0.069 0.000 2.113 97 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 97 F C 2.544 178.398 175.800 0.089 0.000 1.103 97 F CA 0.739 58.752 58.000 0.021 0.000 1.248 97 F CB -1.282 37.612 39.000 -0.177 0.000 0.999 97 F HN 0.027 nan 8.300 nan 0.000 0.475 98 V N -0.776 119.231 119.914 0.154 0.000 2.358 98 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 98 V C 2.360 178.536 176.094 0.136 0.000 1.047 98 V CA 1.981 64.328 62.300 0.077 0.000 1.035 98 V CB -0.929 30.895 31.823 0.002 0.000 0.658 98 V HN 0.282 nan 8.190 nan 0.000 0.452 99 S N -1.375 114.459 115.700 0.223 0.000 2.383 99 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 99 S C 1.617 176.418 174.600 0.334 0.000 1.026 99 S CA 1.317 59.712 58.200 0.325 0.000 0.981 99 S CB -0.394 63.078 63.200 0.453 0.000 0.818 99 S HN 0.765 nan 8.310 nan 0.000 0.472 100 W N 2.396 123.831 121.300 0.226 0.000 2.338 100 W HA -0.217 4.443 4.660 -0.000 0.000 0.304 100 W C 2.447 179.112 176.519 0.242 0.000 1.212 100 W CA 1.453 58.943 57.345 0.242 0.000 1.264 100 W CB -0.501 29.145 29.460 0.310 0.000 1.142 100 W HN 0.354 nan 8.180 nan 0.000 0.512 101 A N 0.240 123.381 122.820 0.535 0.000 1.902 101 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 101 A C 1.850 179.457 177.584 0.038 0.000 1.181 101 A CA 1.622 53.873 52.037 0.356 0.000 0.623 101 A CB -1.017 18.112 19.000 0.215 0.000 0.818 101 A HN 0.234 nan 8.150 nan 0.000 0.443 102 L N -0.526 120.602 121.223 -0.158 0.000 2.109 102 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 102 L C 2.442 179.110 176.870 -0.337 0.000 1.086 102 L CA 1.805 56.344 54.840 -0.501 0.000 0.760 102 L CB -1.162 40.097 42.059 -1.333 0.000 0.910 102 L HN 0.527 nan 8.230 nan 0.000 0.437 103 R N 0.044 120.474 120.500 -0.117 0.000 2.083 103 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 103 R C 2.089 178.368 176.300 -0.035 0.000 1.137 103 R CA 1.584 57.716 56.100 0.053 0.000 0.951 103 R CB -0.034 30.273 30.300 0.012 0.000 0.851 103 R HN 0.407 nan 8.270 nan 0.000 0.434 104 E N -0.249 119.888 120.200 -0.105 0.000 2.070 104 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 104 E C 2.008 178.611 176.600 0.005 0.000 1.004 104 E CA 1.779 58.140 56.400 -0.066 0.000 0.805 104 E CB -0.057 29.639 29.700 -0.007 0.000 0.744 104 E HN 0.182 nan 8.360 nan 0.000 0.451 105 V N 1.569 121.478 119.914 -0.009 0.000 2.282 105 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 105 V C 2.111 178.236 176.094 0.052 0.000 1.057 105 V CA 1.998 64.293 62.300 -0.008 0.000 1.032 105 V CB -0.509 31.200 31.823 -0.190 0.000 0.645 105 V HN 0.272 nan 8.190 nan 0.000 0.447 106 E N -0.289 119.931 120.200 0.033 0.000 2.085 106 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 106 E C 2.183 178.738 176.600 -0.075 0.000 0.994 106 E CA 1.607 58.036 56.400 0.049 0.000 0.801 106 E CB -0.229 29.572 29.700 0.167 0.000 0.743 106 E HN 0.576 nan 8.360 nan 0.000 0.453 107 I N 0.684 121.176 120.570 -0.130 0.000 2.226 107 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 107 I C 2.532 178.616 176.117 -0.054 0.000 1.100 107 I CA 0.688 61.873 61.300 -0.191 0.000 1.374 107 I CB -0.296 37.622 38.000 -0.137 0.000 1.057 107 I HN 0.243 nan 8.210 nan 0.000 0.413 108 C N 0.671 119.993 119.300 0.037 0.000 2.401 108 C HA -0.186 4.273 4.460 -0.000 0.000 0.276 108 C C 2.912 177.944 174.990 0.070 0.000 1.233 108 C CA 1.063 60.135 59.018 0.091 0.000 1.753 108 C CB -1.305 26.585 27.740 0.250 0.000 2.029 108 C HN 0.433 nan 8.230 nan 0.000 0.478 109 R N 0.581 121.149 120.500 0.114 0.000 2.090 109 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 109 R C 2.294 178.619 176.300 0.042 0.000 1.110 109 R CA 1.070 57.227 56.100 0.095 0.000 0.973 109 R CB -0.293 30.091 30.300 0.139 0.000 0.869 109 R HN 0.571 nan 8.270 nan 0.000 0.440 110 K N 1.156 121.560 120.400 0.006 0.000 2.062 110 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 110 K C 1.693 178.331 176.600 0.064 0.000 1.051 110 K CA 0.963 57.260 56.287 0.017 0.000 0.941 110 K CB 0.114 32.578 32.500 -0.060 0.000 0.719 110 K HN 0.131 nan 8.250 nan 0.000 0.440 111 L N 0.506 121.754 121.223 0.042 0.000 2.599 111 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 111 L C 0.772 177.671 176.870 0.048 0.000 1.141 111 L CA 0.414 55.289 54.840 0.058 0.000 0.877 111 L CB -0.125 41.930 42.059 -0.006 0.000 1.009 111 L HN 0.503 nan 8.230 nan 0.000 0.447 112 G N 2.052 110.869 108.800 0.028 0.000 2.323 112 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 112 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 112 G C 0.126 175.008 174.900 -0.031 0.000 1.040 112 G CA 0.833 45.933 45.100 -0.000 0.000 0.942 112 G HN 0.541 nan 8.290 nan 0.000 0.506 113 I N -2.880 117.661 120.570 -0.048 0.000 3.023 113 I HA 0.932 5.101 4.170 -0.000 0.000 0.312 113 I C 0.915 176.963 176.117 -0.116 0.000 1.056 113 I CA -1.053 60.214 61.300 -0.054 0.000 1.033 113 I CB 1.533 39.519 38.000 -0.022 0.000 1.233 113 I HN 0.202 nan 8.210 nan 0.000 0.462 114 G N 0.999 109.769 108.800 -0.049 0.000 2.664 114 G HA2 0.150 4.109 3.960 -0.000 0.000 0.242 114 G HA3 0.150 4.109 3.960 -0.000 0.000 0.242 114 G C -0.567 174.339 174.900 0.010 0.000 1.225 114 G CA -0.233 44.826 45.100 -0.069 0.000 0.849 114 G HN 0.663 nan 8.290 nan 0.000 0.581 115 Y N -0.264 120.021 120.300 -0.025 0.000 2.537 115 Y HA 0.165 4.715 4.550 -0.000 0.000 0.303 115 Y C 2.043 177.970 175.900 0.044 0.000 1.176 115 Y CA -0.450 57.647 58.100 -0.004 0.000 1.273 115 Y CB -0.474 37.957 38.460 -0.048 0.000 1.110 115 Y HN 0.643 nan 8.280 nan 0.000 0.518 116 H N -1.109 118.069 119.070 0.180 0.000 2.457 116 H HA -0.092 4.464 4.556 -0.000 0.000 0.294 116 H C 1.982 177.470 175.328 0.268 0.000 1.064 116 H CA 1.712 57.877 56.048 0.195 0.000 1.330 116 H CB -0.059 29.761 29.762 0.096 0.000 1.395 116 H HN 0.332 nan 8.280 nan 0.000 0.541 117 I N 0.660 121.430 120.570 0.334 0.000 2.193 117 I HA -0.124 4.046 4.170 -0.000 0.000 0.240 117 I C -0.488 175.813 176.117 0.306 0.000 1.084 117 I CA 0.670 62.127 61.300 0.262 0.000 1.365 117 I CB -0.979 37.126 38.000 0.175 0.000 1.064 117 I HN 0.226 nan 8.210 nan 0.000 0.410 118 P HA -0.214 nan 4.420 nan 0.000 0.217 118 P C 1.830 179.317 177.300 0.310 0.000 1.150 118 P CA 1.464 64.761 63.100 0.329 0.000 0.832 118 P CB -0.265 31.564 31.700 0.217 0.000 0.787 119 F N 1.587 121.639 119.950 0.170 0.000 2.087 119 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 119 F C 2.209 178.177 175.800 0.280 0.000 1.100 119 F CA 2.170 60.275 58.000 0.175 0.000 1.226 119 F CB -0.950 38.133 39.000 0.138 0.000 0.983 119 F HN -0.062 nan 8.300 nan 0.000 0.479 120 A N -0.105 122.860 122.820 0.241 0.000 1.872 120 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 120 A C 2.103 179.810 177.584 0.206 0.000 1.187 120 A CA 1.260 53.367 52.037 0.117 0.000 0.614 120 A CB -1.591 17.503 19.000 0.157 0.000 0.826 120 A HN 0.522 nan 8.150 nan 0.000 0.442 121 F N 1.592 121.600 119.950 0.096 0.000 2.202 121 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 121 F C 2.333 178.178 175.800 0.074 0.000 1.082 121 F CA 0.742 58.793 58.000 0.085 0.000 1.313 121 F CB -0.692 38.383 39.000 0.124 0.000 1.024 121 F HN 0.240 nan 8.300 nan 0.000 0.495 122 A N -0.301 122.485 122.820 -0.057 0.000 1.972 122 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 122 A C 2.102 179.595 177.584 -0.153 0.000 1.169 122 A CA 1.431 53.340 52.037 -0.213 0.000 0.635 122 A CB -1.472 17.429 19.000 -0.165 0.000 0.810 122 A HN 0.374 nan 8.150 nan 0.000 0.446 123 F N 0.279 120.101 119.950 -0.214 0.000 2.134 123 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 123 F C 2.771 178.535 175.800 -0.059 0.000 1.097 123 F CA 1.058 58.981 58.000 -0.129 0.000 1.264 123 F CB -0.590 38.333 39.000 -0.128 0.000 1.001 123 F HN 0.267 nan 8.300 nan 0.000 0.479 124 A N 0.303 123.205 122.820 0.137 0.000 1.902 124 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 124 A C 2.268 179.846 177.584 -0.009 0.000 1.181 124 A CA 1.744 53.830 52.037 0.083 0.000 0.623 124 A CB -1.118 17.958 19.000 0.126 0.000 0.818 124 A HN 0.389 nan 8.150 nan 0.000 0.443 125 I N -0.696 119.769 120.570 -0.175 0.000 2.226 125 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 125 I C 2.094 178.248 176.117 0.061 0.000 1.100 125 I CA 0.788 62.014 61.300 -0.122 0.000 1.374 125 I CB -0.267 37.560 38.000 -0.288 0.000 1.057 125 I HN 0.206 nan 8.210 nan 0.000 0.413 126 L N 0.565 121.800 121.223 0.020 0.000 2.201 126 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 126 L C 2.623 179.581 176.870 0.147 0.000 1.105 126 L CA 1.784 56.678 54.840 0.091 0.000 0.775 126 L CB -1.508 40.528 42.059 -0.037 0.000 0.913 126 L HN 0.192 nan 8.230 nan 0.000 0.440 127 A N -1.620 121.283 122.820 0.139 0.000 1.897 127 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 127 A C 2.272 179.988 177.584 0.221 0.000 1.181 127 A CA 1.207 53.348 52.037 0.174 0.000 0.620 127 A CB -0.830 18.279 19.000 0.180 0.000 0.821 127 A HN 0.436 nan 8.150 nan 0.000 0.443 128 Y N 0.279 120.646 120.300 0.112 0.000 2.097 128 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 128 Y C 1.877 177.847 175.900 0.117 0.000 1.152 128 Y CA 1.818 60.017 58.100 0.166 0.000 1.136 128 Y CB -0.443 38.107 38.460 0.151 0.000 0.975 128 Y HN 0.179 nan 8.280 nan 0.000 0.498 129 L N 0.068 121.266 121.223 -0.043 0.000 2.127 129 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 129 L C 2.453 179.097 176.870 -0.377 0.000 1.089 129 L CA 2.226 56.851 54.840 -0.357 0.000 0.757 129 L CB -1.484 40.341 42.059 -0.391 0.000 0.899 129 L HN 0.293 nan 8.230 nan 0.000 0.434 130 T N -0.702 113.864 114.554 0.019 0.000 2.708 130 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 130 T C 1.927 176.723 174.700 0.160 0.000 1.037 130 T CA 1.160 63.391 62.100 0.219 0.000 1.146 130 T CB -0.153 68.867 68.868 0.253 0.000 0.865 130 T HN 0.222 nan 8.240 nan 0.000 0.435 131 L N 0.238 121.557 121.223 0.161 0.000 2.291 131 L HA 0.066 4.405 4.340 -0.000 0.000 0.214 131 L C 2.294 179.263 176.870 0.165 0.000 1.120 131 L CA 0.622 55.617 54.840 0.259 0.000 0.799 131 L CB -0.174 42.119 42.059 0.390 0.000 0.925 131 L HN 0.145 nan 8.230 nan 0.000 0.446 132 V N -1.211 118.678 119.914 -0.043 0.000 3.379 132 V HA 0.011 4.131 4.120 -0.000 0.000 0.249 132 V C 1.377 177.531 176.094 0.100 0.000 1.184 132 V CA 0.673 62.919 62.300 -0.090 0.000 1.106 132 V CB 1.326 32.767 31.823 -0.636 0.000 0.826 132 V HN 0.279 nan 8.190 nan 0.000 0.465 133 L N -2.548 118.649 121.223 -0.044 0.000 2.769 133 L HA 0.363 4.703 4.340 -0.000 0.000 0.175 133 L C 1.782 178.654 176.870 0.005 0.000 1.099 133 L CA 1.280 56.125 54.840 0.008 0.000 0.876 133 L CB -0.433 41.434 42.059 -0.319 0.000 1.498 133 L HN 0.146 nan 8.230 nan 0.000 0.499 134 F N 0.864 120.874 119.950 0.101 0.000 2.102 134 F HA -0.001 4.525 4.527 -0.000 0.000 0.298 134 F C 2.837 178.668 175.800 0.052 0.000 1.105 134 F CA 1.822 59.857 58.000 0.057 0.000 1.239 134 F CB -0.951 38.068 39.000 0.032 0.000 0.991 134 F HN 0.063 nan 8.300 nan 0.000 0.474 135 R N 0.171 120.819 120.500 0.246 0.000 2.062 135 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 135 R C -0.457 175.924 176.300 0.135 0.000 1.136 135 R CA 1.365 57.573 56.100 0.179 0.000 0.948 135 R CB -1.453 28.969 30.300 0.204 0.000 0.845 135 R HN 0.132 nan 8.270 nan 0.000 0.430 136 P HA -0.179 nan 4.420 nan 0.000 0.216 136 P C 1.351 178.628 177.300 -0.040 0.000 1.154 136 P CA 1.238 64.420 63.100 0.137 0.000 0.865 136 P CB 0.028 31.851 31.700 0.205 0.000 0.789 137 V N -1.102 118.752 119.914 -0.099 0.000 2.307 137 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 137 V C 2.422 178.487 176.094 -0.048 0.000 1.045 137 V CA 1.819 64.021 62.300 -0.164 0.000 1.024 137 V CB -1.077 30.693 31.823 -0.088 0.000 0.651 137 V HN 0.107 nan 8.190 nan 0.000 0.449 138 M N -1.341 118.273 119.600 0.023 0.000 2.202 138 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 138 M C 2.102 178.416 176.300 0.024 0.000 1.063 138 M CA 1.937 57.257 55.300 0.033 0.000 1.097 138 M CB -0.347 32.285 32.600 0.053 0.000 1.382 138 M HN 0.311 nan 8.290 nan 0.000 0.413 139 M N -1.242 118.362 119.600 0.006 0.000 2.541 139 M HA 0.089 4.569 4.480 -0.000 0.000 0.252 139 M C 1.209 177.562 176.300 0.087 0.000 1.125 139 M CA 0.727 56.008 55.300 -0.030 0.000 1.091 139 M CB 0.321 32.740 32.600 -0.302 0.000 1.420 139 M HN 0.555 nan 8.290 nan 0.000 0.486 140 G N 0.836 109.667 108.800 0.052 0.000 2.157 140 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.239 140 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.239 140 G C -0.017 174.882 174.900 -0.002 0.000 0.982 140 G CA 0.012 45.125 45.100 0.022 0.000 0.650 140 G HN 0.750 nan 8.290 nan 0.000 0.527 141 A N -1.656 121.192 122.820 0.046 0.000 2.566 141 A HA 0.611 4.931 4.320 -0.000 0.000 0.297 141 A C 0.163 177.713 177.584 -0.056 0.000 1.059 141 A CA 0.122 52.113 52.037 -0.077 0.000 0.691 141 A CB 0.093 19.052 19.000 -0.070 0.000 1.282 141 A HN 0.648 nan 8.150 nan 0.000 0.401 142 W N 1.464 122.766 121.300 0.002 0.000 2.525 142 W HA 0.110 4.770 4.660 -0.000 0.000 0.259 142 W C 1.972 178.301 176.519 -0.316 0.000 1.253 142 W CA 0.923 58.197 57.345 -0.118 0.000 1.262 142 W CB 0.304 29.679 29.460 -0.142 0.000 1.122 142 W HN 0.886 nan 8.180 nan 0.000 0.607 143 G N -0.714 108.031 108.800 -0.091 0.000 2.534 143 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 143 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 143 G C 0.910 175.739 174.900 -0.119 0.000 1.128 143 G CA 0.419 45.395 45.100 -0.205 0.000 0.784 143 G HN 0.256 nan 8.290 nan 0.000 0.542 144 Y N 1.249 121.600 120.300 0.085 0.000 2.439 144 Y HA 0.333 4.883 4.550 -0.000 0.000 0.292 144 Y C 2.274 178.379 175.900 0.341 0.000 1.130 144 Y CA -0.483 57.752 58.100 0.225 0.000 1.254 144 Y CB -0.410 38.166 38.460 0.194 0.000 1.000 144 Y HN 0.245 nan 8.280 nan 0.000 0.554 145 A N 0.721 123.673 122.820 0.221 0.000 2.346 145 A HA 0.330 4.650 4.320 -0.000 0.000 0.255 145 A C -0.128 177.245 177.584 -0.352 0.000 1.113 145 A CA -0.375 51.666 52.037 0.007 0.000 0.798 145 A CB -0.490 18.460 19.000 -0.085 0.000 1.073 145 A HN 0.306 nan 8.150 nan 0.000 0.502 146 F N -0.832 118.668 119.950 -0.750 0.000 2.397 146 F HA 0.718 5.245 4.527 -0.000 0.000 0.331 146 F C -2.522 172.980 175.800 -0.497 0.000 1.090 146 F CA -3.167 54.106 58.000 -1.211 0.000 1.065 146 F CB 0.833 38.873 39.000 -1.601 0.000 1.184 146 F HN 0.265 nan 8.300 nan 0.000 0.499 147 P HA 0.079 nan 4.420 nan 0.000 0.279 147 P C -1.491 175.865 177.300 0.095 0.000 1.239 147 P CA -0.140 62.834 63.100 -0.210 0.000 0.789 147 P CB 0.578 32.107 31.700 -0.284 0.000 0.933 148 Y N 1.565 121.889 120.300 0.041 0.000 2.636 148 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 148 Y C 1.340 177.217 175.900 -0.038 0.000 1.169 148 Y CA -0.511 57.602 58.100 0.022 0.000 1.498 148 Y CB -0.184 38.264 38.460 -0.020 0.000 1.362 148 Y HN 0.468 nan 8.280 nan 0.000 0.494 149 G N 1.175 110.058 108.800 0.139 0.000 2.759 149 G HA2 0.375 4.334 3.960 -0.000 0.000 0.297 149 G HA3 0.375 4.334 3.960 -0.000 0.000 0.297 149 G C 0.269 175.260 174.900 0.152 0.000 1.434 149 G CA -0.758 44.401 45.100 0.099 0.000 0.980 149 G HN 0.452 nan 8.290 nan 0.000 0.531 150 I N -0.416 120.197 120.570 0.070 0.000 2.208 150 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 150 I C 1.864 177.879 176.117 -0.172 0.000 1.097 150 I CA 1.757 63.000 61.300 -0.094 0.000 1.363 150 I CB 0.055 37.893 38.000 -0.270 0.000 1.051 150 I HN 0.648 nan 8.210 nan 0.000 0.413 151 W N -0.295 121.130 121.300 0.208 0.000 2.735 151 W HA -0.012 4.648 4.660 -0.000 0.000 0.264 151 W C 2.785 179.393 176.519 0.149 0.000 1.233 151 W CA 0.817 58.248 57.345 0.145 0.000 1.408 151 W CB -0.666 28.858 29.460 0.107 0.000 1.038 151 W HN 0.038 nan 8.180 nan 0.000 0.603 152 T N -1.726 113.045 114.554 0.362 0.000 2.881 152 T HA -0.290 4.060 4.350 -0.000 0.000 0.270 152 T C 1.670 176.566 174.700 0.326 0.000 1.068 152 T CA 1.728 64.007 62.100 0.298 0.000 1.131 152 T CB -0.787 68.187 68.868 0.177 0.000 0.871 152 T HN 0.365 nan 8.240 nan 0.000 0.479 153 H N 1.787 120.978 119.070 0.202 0.000 2.428 153 H HA 0.140 4.696 4.556 -0.000 0.000 0.296 153 H C 2.084 177.571 175.328 0.264 0.000 1.062 153 H CA 0.741 56.930 56.048 0.235 0.000 1.350 153 H CB -0.704 29.155 29.762 0.162 0.000 1.403 153 H HN 0.351 nan 8.280 nan 0.000 0.533 154 L N 0.879 121.949 121.223 -0.255 0.000 2.046 154 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 154 L C 2.131 179.063 176.870 0.102 0.000 1.077 154 L CA 1.663 56.428 54.840 -0.124 0.000 0.747 154 L CB -0.480 41.558 42.059 -0.034 0.000 0.896 154 L HN 0.193 nan 8.230 nan 0.000 0.432 155 D N -0.829 119.689 120.400 0.197 0.000 2.178 155 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 155 D C 1.758 178.191 176.300 0.222 0.000 0.980 155 D CA 1.029 55.153 54.000 0.206 0.000 0.842 155 D CB -0.223 40.716 40.800 0.232 0.000 0.948 155 D HN 0.464 nan 8.370 nan 0.000 0.472 156 W N 1.292 122.657 121.300 0.110 0.000 2.381 156 W HA -0.158 4.502 4.660 -0.000 0.000 0.301 156 W C 1.945 178.500 176.519 0.061 0.000 1.205 156 W CA 0.921 58.339 57.345 0.122 0.000 1.285 156 W CB -0.185 29.393 29.460 0.197 0.000 1.133 156 W HN -0.252 nan 8.180 nan 0.000 0.521 157 V N 0.187 120.190 119.914 0.149 0.000 2.295 157 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 157 V C 2.491 178.415 176.094 -0.283 0.000 1.049 157 V CA 2.197 64.404 62.300 -0.156 0.000 1.024 157 V CB -1.403 30.424 31.823 0.005 0.000 0.648 157 V HN 0.294 nan 8.190 nan 0.000 0.447 158 S N 0.158 115.790 115.700 -0.112 0.000 2.353 158 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 158 S C 1.951 176.523 174.600 -0.047 0.000 1.035 158 S CA 1.949 60.114 58.200 -0.058 0.000 1.025 158 S CB -0.439 62.827 63.200 0.110 0.000 0.902 158 S HN 0.666 nan 8.310 nan 0.000 0.440 159 N N 0.765 119.431 118.700 -0.056 0.000 2.084 159 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 159 N C 1.855 177.259 175.510 -0.177 0.000 1.030 159 N CA 1.795 54.814 53.050 -0.053 0.000 0.849 159 N CB -1.296 37.170 38.487 -0.034 0.000 1.012 159 N HN 0.398 nan 8.380 nan 0.000 0.423 160 T N 0.261 114.555 114.554 -0.433 0.000 2.720 160 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 160 T C 1.914 176.424 174.700 -0.316 0.000 1.037 160 T CA 1.516 63.340 62.100 -0.461 0.000 1.144 160 T CB -0.702 67.578 68.868 -0.980 0.000 0.864 160 T HN 0.426 nan 8.240 nan 0.000 0.444 161 G N -0.257 108.240 108.800 -0.506 0.000 2.402 161 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 161 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 161 G C 1.154 175.947 174.900 -0.179 0.000 1.162 161 G CA 0.321 45.069 45.100 -0.587 0.000 0.777 161 G HN 0.463 nan 8.290 nan 0.000 0.539 162 Y N 1.533 121.801 120.300 -0.053 0.000 2.561 162 Y HA 0.049 4.599 4.550 -0.000 0.000 0.291 162 Y C 3.073 178.954 175.900 -0.031 0.000 1.141 162 Y CA 0.858 58.958 58.100 -0.001 0.000 1.303 162 Y CB -0.500 37.944 38.460 -0.026 0.000 1.015 162 Y HN 0.109 nan 8.280 nan 0.000 0.547 163 T N -1.020 113.529 114.554 -0.009 0.000 2.849 163 T HA -0.228 4.122 4.350 -0.000 0.000 0.270 163 T C 0.446 174.897 174.700 -0.415 0.000 1.066 163 T CA 1.516 63.443 62.100 -0.288 0.000 1.130 163 T CB -0.445 68.096 68.868 -0.545 0.000 0.864 163 T HN 0.357 nan 8.240 nan 0.000 0.481 164 Y N 0.806 121.255 120.300 0.248 0.000 2.774 164 Y HA 0.482 5.032 4.550 -0.000 0.000 0.305 164 Y C 1.576 177.701 175.900 0.376 0.000 1.067 164 Y CA -0.501 57.797 58.100 0.331 0.000 1.304 164 Y CB -0.248 38.534 38.460 0.535 0.000 1.209 164 Y HN 0.302 nan 8.280 nan 0.000 0.543 165 G N 1.235 110.249 108.800 0.357 0.000 2.550 165 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.277 165 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.277 165 G C -0.203 174.939 174.900 0.404 0.000 1.190 165 G CA -0.039 45.273 45.100 0.354 0.000 0.971 165 G HN 0.426 nan 8.290 nan 0.000 0.559 166 N N 1.039 119.972 118.700 0.389 0.000 2.405 166 N HA 0.379 5.119 4.740 -0.000 0.000 0.260 166 N C 0.781 176.511 175.510 0.367 0.000 1.152 166 N CA -0.274 52.962 53.050 0.312 0.000 0.948 166 N CB 0.150 38.876 38.487 0.399 0.000 1.111 166 N HN 0.401 nan 8.380 nan 0.000 0.485 167 F N 2.975 122.896 119.950 -0.049 0.000 2.546 167 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 167 F C 1.664 177.301 175.800 -0.273 0.000 1.120 167 F CA 0.920 58.828 58.000 -0.153 0.000 1.456 167 F CB -0.137 38.635 39.000 -0.381 0.000 1.088 167 F HN 0.747 nan 8.300 nan 0.000 0.572 168 H N -2.622 116.407 119.070 -0.068 0.000 2.460 168 H HA -0.238 4.317 4.556 -0.000 0.000 0.297 168 H C 1.279 176.444 175.328 -0.272 0.000 1.103 168 H CA 1.481 57.436 56.048 -0.156 0.000 1.292 168 H CB -0.151 29.482 29.762 -0.214 0.000 1.376 168 H HN 0.283 nan 8.280 nan 0.000 0.531 169 Y N 0.338 120.682 120.300 0.073 0.000 2.529 169 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 169 Y C 1.062 176.912 175.900 -0.083 0.000 1.177 169 Y CA -0.279 57.920 58.100 0.164 0.000 1.305 169 Y CB -0.001 38.680 38.460 0.368 0.000 1.047 169 Y HN 0.141 nan 8.280 nan 0.000 0.522 170 N N 2.623 120.906 118.700 -0.694 0.000 2.438 170 N HA -0.024 4.716 4.740 -0.000 0.000 0.267 170 N C -1.772 173.161 175.510 -0.961 0.000 1.222 170 N CA -1.586 50.419 53.050 -1.741 0.000 0.930 170 N CB 1.115 38.167 38.487 -2.392 0.000 1.083 170 N HN 0.031 nan 8.380 nan 0.000 0.476 171 P HA -0.113 nan 4.420 nan 0.000 0.217 171 P C 0.720 177.736 177.300 -0.474 0.000 1.150 171 P CA 1.217 63.933 63.100 -0.640 0.000 0.832 171 P CB 0.103 31.056 31.700 -1.244 0.000 0.787 172 A N -0.657 121.835 122.820 -0.547 0.000 2.014 172 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 172 A C 2.377 179.864 177.584 -0.163 0.000 1.163 172 A CA 1.059 52.955 52.037 -0.235 0.000 0.652 172 A CB -1.824 17.091 19.000 -0.142 0.000 0.808 172 A HN 0.210 nan 8.150 nan 0.000 0.449 173 H N -0.333 118.497 119.070 -0.400 0.000 2.387 173 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 173 H C 1.927 177.129 175.328 -0.211 0.000 1.090 173 H CA 1.973 57.863 56.048 -0.263 0.000 1.332 173 H CB -0.049 29.480 29.762 -0.387 0.000 1.386 173 H HN 0.486 nan 8.280 nan 0.000 0.516 174 M N -0.154 119.340 119.600 -0.177 0.000 2.099 174 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 174 M C 2.579 178.728 176.300 -0.251 0.000 1.067 174 M CA 1.352 56.532 55.300 -0.200 0.000 1.124 174 M CB -0.200 32.310 32.600 -0.150 0.000 1.353 174 M HN 0.172 nan 8.290 nan 0.000 0.410 175 I N 0.410 120.813 120.570 -0.278 0.000 2.208 175 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 175 I C 2.768 178.735 176.117 -0.250 0.000 1.097 175 I CA 1.286 62.346 61.300 -0.401 0.000 1.363 175 I CB -0.659 36.931 38.000 -0.683 0.000 1.051 175 I HN 0.265 nan 8.210 nan 0.000 0.413 176 A N 1.038 123.802 122.820 -0.093 0.000 1.883 176 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 176 A C 2.338 179.956 177.584 0.057 0.000 1.186 176 A CA 1.597 53.694 52.037 0.101 0.000 0.624 176 A CB -0.853 18.221 19.000 0.124 0.000 0.822 176 A HN 0.381 nan 8.150 nan 0.000 0.444 177 I N -0.119 120.355 120.570 -0.160 0.000 2.226 177 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 177 I C 2.640 178.505 176.117 -0.420 0.000 1.100 177 I CA 1.500 62.580 61.300 -0.366 0.000 1.374 177 I CB -0.264 37.384 38.000 -0.587 0.000 1.057 177 I HN 0.250 nan 8.210 nan 0.000 0.413 178 S N 0.548 116.052 115.700 -0.327 0.000 2.383 178 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 178 S C 1.801 176.270 174.600 -0.219 0.000 1.030 178 S CA 1.432 59.464 58.200 -0.280 0.000 1.002 178 S CB -0.365 62.598 63.200 -0.394 0.000 0.829 178 S HN 0.270 nan 8.310 nan 0.000 0.467 179 F N 0.485 120.350 119.950 -0.142 0.000 2.206 179 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 179 F C 1.833 177.561 175.800 -0.121 0.000 1.090 179 F CA 0.394 58.308 58.000 -0.144 0.000 1.323 179 F CB -0.653 38.228 39.000 -0.198 0.000 1.028 179 F HN 0.126 nan 8.300 nan 0.000 0.492 180 F N -0.898 119.106 119.950 0.091 0.000 2.113 180 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 180 F C 2.309 178.234 175.800 0.208 0.000 1.103 180 F CA 1.249 59.298 58.000 0.082 0.000 1.248 180 F CB -0.996 37.980 39.000 -0.041 0.000 0.999 180 F HN -0.139 nan 8.300 nan 0.000 0.475 181 F N 0.229 120.297 119.950 0.197 0.000 2.102 181 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 181 F C 2.651 178.490 175.800 0.065 0.000 1.105 181 F CA 1.557 59.614 58.000 0.094 0.000 1.239 181 F CB -1.883 37.133 39.000 0.027 0.000 0.991 181 F HN -0.105 nan 8.300 nan 0.000 0.474 182 T N -0.383 114.312 114.554 0.234 0.000 2.867 182 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 182 T C 1.766 176.548 174.700 0.137 0.000 1.057 182 T CA 1.490 63.669 62.100 0.131 0.000 1.136 182 T CB -0.464 68.431 68.868 0.045 0.000 0.874 182 T HN 0.234 nan 8.240 nan 0.000 0.466 183 N N 1.304 120.101 118.700 0.161 0.000 2.106 183 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 183 N C 1.971 177.563 175.510 0.137 0.000 1.029 183 N CA 1.367 54.495 53.050 0.129 0.000 0.848 183 N CB -0.367 38.183 38.487 0.106 0.000 1.007 183 N HN 0.302 nan 8.380 nan 0.000 0.423 184 A N 0.430 123.358 122.820 0.179 0.000 1.933 184 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 184 A C 2.136 179.786 177.584 0.110 0.000 1.175 184 A CA 1.386 53.511 52.037 0.147 0.000 0.628 184 A CB -0.981 18.116 19.000 0.162 0.000 0.814 184 A HN 0.450 nan 8.150 nan 0.000 0.444 185 L N 0.015 121.303 121.223 0.108 0.000 1.970 185 L HA -0.118 4.221 4.340 -0.000 0.000 0.212 185 L C 2.631 179.561 176.870 0.101 0.000 1.071 185 L CA 2.593 57.487 54.840 0.090 0.000 0.751 185 L CB -1.088 41.021 42.059 0.084 0.000 0.889 185 L HN 0.331 nan 8.230 nan 0.000 0.432 186 A N -0.589 122.287 122.820 0.093 0.000 1.908 186 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 186 A C 2.301 179.941 177.584 0.093 0.000 1.181 186 A CA 2.175 54.256 52.037 0.073 0.000 0.627 186 A CB -1.170 17.855 19.000 0.042 0.000 0.818 186 A HN 0.559 nan 8.150 nan 0.000 0.445 187 L N -0.480 120.803 121.223 0.100 0.000 2.093 187 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 187 L C 2.668 179.605 176.870 0.110 0.000 1.085 187 L CA 2.090 57.001 54.840 0.119 0.000 0.755 187 L CB -0.715 41.409 42.059 0.107 0.000 0.904 187 L HN 0.347 nan 8.230 nan 0.000 0.435 188 A N -0.730 122.146 122.820 0.095 0.000 1.877 188 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 188 A C 2.105 179.745 177.584 0.092 0.000 1.186 188 A CA 1.800 53.883 52.037 0.077 0.000 0.620 188 A CB -0.869 18.172 19.000 0.069 0.000 0.822 188 A HN 0.388 nan 8.150 nan 0.000 0.443 189 L N -0.557 120.750 121.223 0.140 0.000 2.042 189 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 189 L C 2.402 179.389 176.870 0.194 0.000 1.076 189 L CA 2.472 57.442 54.840 0.218 0.000 0.749 189 L CB -1.541 40.708 42.059 0.315 0.000 0.893 189 L HN 0.720 nan 8.230 nan 0.000 0.432 190 H N -0.764 118.329 119.070 0.039 0.000 2.357 190 H HA -0.045 4.510 4.556 -0.000 0.000 0.301 190 H C 2.086 177.416 175.328 0.004 0.000 1.082 190 H CA 1.604 57.640 56.048 -0.020 0.000 1.342 190 H CB -0.409 29.296 29.762 -0.094 0.000 1.389 190 H HN 0.239 nan 8.280 nan 0.000 0.511 191 G N 0.282 109.002 108.800 -0.133 0.000 2.459 191 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 191 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 191 G C 1.970 176.796 174.900 -0.123 0.000 1.183 191 G CA 1.399 46.402 45.100 -0.163 0.000 0.776 191 G HN 0.645 nan 8.290 nan 0.000 0.552 192 A N 0.432 123.219 122.820 -0.055 0.000 1.873 192 A HA -0.043 4.276 4.320 -0.000 0.000 0.218 192 A C 2.417 179.938 177.584 -0.105 0.000 1.193 192 A CA 1.932 53.933 52.037 -0.060 0.000 0.629 192 A CB -0.639 18.352 19.000 -0.015 0.000 0.826 192 A HN 0.456 nan 8.150 nan 0.000 0.447 193 L N -0.263 120.923 121.223 -0.061 0.000 1.994 193 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 193 L C 2.487 179.301 176.870 -0.093 0.000 1.071 193 L CA 2.029 56.829 54.840 -0.066 0.000 0.745 193 L CB -0.542 41.602 42.059 0.141 0.000 0.892 193 L HN 0.171 nan 8.230 nan 0.000 0.431 194 V N -0.697 119.144 119.914 -0.121 0.000 2.287 194 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 194 V C 2.508 178.542 176.094 -0.101 0.000 1.053 194 V CA 1.559 63.790 62.300 -0.115 0.000 1.027 194 V CB -0.625 31.078 31.823 -0.202 0.000 0.646 194 V HN 0.352 nan 8.190 nan 0.000 0.447 195 L N 0.910 122.064 121.223 -0.116 0.000 2.083 195 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 195 L C 2.760 179.570 176.870 -0.099 0.000 1.083 195 L CA 2.425 57.208 54.840 -0.095 0.000 0.752 195 L CB -1.220 40.786 42.059 -0.087 0.000 0.899 195 L HN 0.602 nan 8.230 nan 0.000 0.433 196 S N -1.282 114.341 115.700 -0.128 0.000 2.423 196 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 196 S C 2.033 176.548 174.600 -0.141 0.000 1.014 196 S CA 0.771 58.879 58.200 -0.154 0.000 0.965 196 S CB -0.326 62.725 63.200 -0.248 0.000 0.785 196 S HN 0.320 nan 8.310 nan 0.000 0.495 197 A N 1.801 124.551 122.820 -0.117 0.000 1.878 197 A HA 0.584 4.904 4.320 -0.000 0.000 0.213 197 A C 2.478 180.008 177.584 -0.091 0.000 1.192 197 A CA 1.115 53.093 52.037 -0.098 0.000 0.619 197 A CB -1.327 17.645 19.000 -0.047 0.000 0.837 197 A HN 0.833 nan 8.150 nan 0.000 0.446 198 A N -0.382 122.395 122.820 -0.072 0.000 2.066 198 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 198 A C 0.816 178.364 177.584 -0.061 0.000 1.157 198 A CA 0.789 52.791 52.037 -0.059 0.000 0.670 198 A CB -0.196 18.776 19.000 -0.047 0.000 0.804 198 A HN 0.493 nan 8.150 nan 0.000 0.453 199 N N 0.796 119.455 118.700 -0.069 0.000 2.844 199 N HA 0.244 4.984 4.740 -0.000 0.000 0.268 199 N C -2.972 172.494 175.510 -0.074 0.000 1.574 199 N CA -0.857 52.155 53.050 -0.063 0.000 0.838 199 N CB 1.442 39.896 38.487 -0.055 0.000 1.177 199 N HN 0.346 nan 8.380 nan 0.000 0.495 200 P HA 0.158 nan 4.420 nan 0.000 0.297 200 P C 0.012 177.272 177.300 -0.067 0.000 1.303 200 P CA -0.266 62.780 63.100 -0.090 0.000 0.753 200 P CB 1.314 32.948 31.700 -0.110 0.000 1.281 201 E N -0.134 120.029 120.200 -0.061 0.000 2.415 201 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 201 E C 0.170 176.747 176.600 -0.038 0.000 1.038 201 E CA 0.112 56.486 56.400 -0.044 0.000 0.921 201 E CB 0.216 29.895 29.700 -0.034 0.000 0.950 201 E HN 0.214 nan 8.360 nan 0.000 0.438 202 K N 0.608 120.990 120.400 -0.030 0.000 2.527 202 K HA -0.012 4.308 4.320 -0.000 0.000 0.278 202 K C 0.876 177.462 176.600 -0.022 0.000 0.981 202 K CA 0.860 57.133 56.287 -0.025 0.000 1.009 202 K CB 0.125 32.613 32.500 -0.020 0.000 0.895 202 K HN 0.858 nan 8.250 nan 0.000 0.493 203 G N 1.673 110.461 108.800 -0.021 0.000 2.153 203 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.252 203 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.252 203 G C -0.313 174.575 174.900 -0.021 0.000 0.994 203 G CA 0.181 45.271 45.100 -0.018 0.000 0.698 203 G HN 0.452 nan 8.290 nan 0.000 0.521 204 K N 0.285 120.667 120.400 -0.030 0.000 2.375 204 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 204 K C 0.061 176.634 176.600 -0.045 0.000 0.942 204 K CA -0.802 55.463 56.287 -0.038 0.000 0.806 204 K CB 1.879 34.348 32.500 -0.051 0.000 1.227 204 K HN 0.381 nan 8.250 nan 0.000 0.430 205 E N 1.798 121.972 120.200 -0.044 0.000 2.384 205 E HA 0.038 4.388 4.350 -0.000 0.000 0.266 205 E C 0.195 176.750 176.600 -0.075 0.000 1.012 205 E CA -0.049 56.324 56.400 -0.046 0.000 0.901 205 E CB 0.532 30.213 29.700 -0.031 0.000 0.967 205 E HN 0.348 nan 8.360 nan 0.000 0.435 206 M N 3.033 122.595 119.600 -0.065 0.000 2.207 206 M HA -0.166 4.314 4.480 -0.000 0.000 0.392 206 M C -0.231 175.999 176.300 -0.117 0.000 1.286 206 M CA 0.561 55.814 55.300 -0.078 0.000 0.828 206 M CB 0.320 32.891 32.600 -0.047 0.000 1.903 206 M HN 0.323 nan 8.290 nan 0.000 0.499 207 R N 2.788 123.177 120.500 -0.184 0.000 2.649 207 R HA 0.426 4.766 4.340 -0.000 0.000 0.270 207 R C 0.212 176.481 176.300 -0.052 0.000 1.105 207 R CA -0.325 55.593 56.100 -0.303 0.000 1.193 207 R CB 0.009 30.043 30.300 -0.443 0.000 1.120 207 R HN 0.773 nan 8.270 nan 0.000 0.561 208 T N -2.502 112.146 114.554 0.158 0.000 2.948 208 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 208 T C -1.740 173.069 174.700 0.181 0.000 1.019 208 T CA -1.874 60.337 62.100 0.185 0.000 1.013 208 T CB 1.752 70.747 68.868 0.211 0.000 1.117 208 T HN 0.255 nan 8.240 nan 0.000 0.533 209 P HA -0.063 nan 4.420 nan 0.000 0.219 209 P C 0.551 177.904 177.300 0.087 0.000 1.146 209 P CA 1.060 64.214 63.100 0.090 0.000 0.808 209 P CB -0.065 31.671 31.700 0.059 0.000 0.779 210 D N -1.089 119.348 120.400 0.063 0.000 2.149 210 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 210 D C 2.003 178.286 176.300 -0.028 0.000 0.990 210 D CA 1.083 55.077 54.000 -0.011 0.000 0.839 210 D CB -0.909 39.840 40.800 -0.085 0.000 0.948 210 D HN 0.392 nan 8.370 nan 0.000 0.460 211 H N 0.707 119.806 119.070 0.048 0.000 2.357 211 H HA -0.025 4.530 4.556 -0.000 0.000 0.301 211 H C 1.912 177.309 175.328 0.115 0.000 1.082 211 H CA 1.062 57.150 56.048 0.068 0.000 1.342 211 H CB 0.121 29.908 29.762 0.042 0.000 1.389 211 H HN 0.362 nan 8.280 nan 0.000 0.511 212 E N 0.629 120.967 120.200 0.231 0.000 2.058 212 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 212 E C 1.846 178.609 176.600 0.271 0.000 0.997 212 E CA 1.177 57.712 56.400 0.226 0.000 0.801 212 E CB 0.059 29.851 29.700 0.154 0.000 0.746 212 E HN 0.407 nan 8.360 nan 0.000 0.450 213 D N -0.091 120.403 120.400 0.157 0.000 2.117 213 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 213 D C 2.007 178.375 176.300 0.115 0.000 0.987 213 D CA 1.290 55.351 54.000 0.102 0.000 0.829 213 D CB -0.366 40.448 40.800 0.024 0.000 0.961 213 D HN 0.104 nan 8.370 nan 0.000 0.460 214 T N 0.481 115.095 114.554 0.100 0.000 2.821 214 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 214 T C 1.699 176.453 174.700 0.090 0.000 1.046 214 T CA 0.483 62.621 62.100 0.063 0.000 1.139 214 T CB -0.402 68.480 68.868 0.022 0.000 0.871 214 T HN 0.118 nan 8.240 nan 0.000 0.454 215 F N 1.054 121.027 119.950 0.039 0.000 2.095 215 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 215 F C 1.714 177.462 175.800 -0.085 0.000 1.104 215 F CA 1.143 59.133 58.000 -0.017 0.000 1.232 215 F CB -0.487 38.510 39.000 -0.004 0.000 0.987 215 F HN 0.104 nan 8.300 nan 0.000 0.475 216 F N 0.019 119.956 119.950 -0.022 0.000 2.325 216 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 216 F C 2.452 178.161 175.800 -0.152 0.000 1.090 216 F CA 0.935 58.858 58.000 -0.128 0.000 1.392 216 F CB -0.294 38.708 39.000 0.002 0.000 1.053 216 F HN -0.186 nan 8.300 nan 0.000 0.521 217 R N 0.397 120.909 120.500 0.020 0.000 2.057 217 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 217 R C 1.896 178.153 176.300 -0.072 0.000 1.136 217 R CA 1.576 57.677 56.100 0.002 0.000 0.952 217 R CB -0.542 29.762 30.300 0.006 0.000 0.848 217 R HN 0.033 nan 8.270 nan 0.000 0.430 218 D N 0.148 120.469 120.400 -0.133 0.000 2.133 218 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 218 D C 1.694 177.853 176.300 -0.234 0.000 0.997 218 D CA 1.106 55.007 54.000 -0.165 0.000 0.840 218 D CB -0.151 40.543 40.800 -0.176 0.000 0.947 218 D HN 0.089 nan 8.370 nan 0.000 0.452 219 L N -0.642 120.334 121.223 -0.410 0.000 2.095 219 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 219 L C 1.746 178.476 176.870 -0.233 0.000 1.080 219 L CA 1.240 55.814 54.840 -0.444 0.000 0.759 219 L CB 0.280 41.827 42.059 -0.854 0.000 0.914 219 L HN -0.067 nan 8.230 nan 0.000 0.439 220 V N -1.451 118.382 119.914 -0.136 0.000 3.392 220 V HA 0.425 4.545 4.120 -0.000 0.000 0.285 220 V C 1.167 177.305 176.094 0.074 0.000 1.582 220 V CA 0.567 62.870 62.300 0.006 0.000 1.034 220 V CB 0.596 32.488 31.823 0.114 0.000 0.846 220 V HN 0.602 nan 8.190 nan 0.000 0.431 221 G N 0.472 109.311 108.800 0.064 0.000 2.157 221 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 221 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 221 G C -0.229 174.791 174.900 0.200 0.000 0.979 221 G CA 0.530 45.685 45.100 0.091 0.000 0.650 221 G HN 0.985 nan 8.290 nan 0.000 0.529 222 Y N 0.114 120.448 120.300 0.057 0.000 2.424 222 Y HA 0.592 5.142 4.550 -0.000 0.000 0.323 222 Y C -0.825 175.132 175.900 0.095 0.000 1.174 222 Y CA -0.638 57.497 58.100 0.057 0.000 1.060 222 Y CB 1.599 40.081 38.460 0.036 0.000 1.314 222 Y HN 0.500 nan 8.280 nan 0.000 0.439 223 S N 6.593 121.884 115.700 -0.683 0.000 2.456 223 S HA 0.394 4.864 4.470 -0.000 0.000 0.316 223 S C 0.614 174.575 174.600 -1.064 0.000 1.089 223 S CA -0.643 57.191 58.200 -0.609 0.000 1.101 223 S CB 0.757 63.815 63.200 -0.237 0.000 0.995 223 S HN 0.871 nan 8.310 nan 0.000 0.468 224 I N 4.617 124.720 120.570 -0.778 0.000 2.830 224 I HA 0.211 4.381 4.170 -0.000 0.000 0.263 224 I C 0.989 176.958 176.117 -0.246 0.000 1.230 224 I CA 1.320 62.363 61.300 -0.428 0.000 1.480 224 I CB -0.455 37.467 38.000 -0.131 0.000 1.095 224 I HN 1.002 nan 8.210 nan 0.000 0.455 225 G N -0.215 108.440 108.800 -0.240 0.000 2.746 225 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.685 225 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.685 225 G C 0.489 175.321 174.900 -0.113 0.000 1.350 225 G CA -0.082 44.936 45.100 -0.136 0.000 0.837 225 G HN 0.311 nan 8.290 nan 0.000 0.564 226 T N -1.183 113.341 114.554 -0.050 0.000 2.737 226 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 226 T C 2.513 177.233 174.700 0.035 0.000 1.038 226 T CA 2.246 64.343 62.100 -0.005 0.000 1.144 226 T CB -0.209 68.698 68.868 0.066 0.000 0.866 226 T HN 1.355 nan 8.240 nan 0.000 0.434 227 L N 2.433 123.673 121.223 0.028 0.000 2.017 227 L HA 0.220 4.560 4.340 -0.000 0.000 0.208 227 L C 2.743 179.609 176.870 -0.007 0.000 1.073 227 L CA 2.147 57.007 54.840 0.034 0.000 0.745 227 L CB -1.370 40.692 42.059 0.005 0.000 0.894 227 L HN 0.409 nan 8.230 nan 0.000 0.432 228 G N -0.428 108.343 108.800 -0.048 0.000 2.440 228 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 228 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 228 G C 1.614 176.442 174.900 -0.121 0.000 1.154 228 G CA 1.014 46.076 45.100 -0.063 0.000 0.767 228 G HN 0.440 nan 8.290 nan 0.000 0.552 229 I N 0.502 120.930 120.570 -0.237 0.000 2.286 229 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 229 I C 2.422 178.285 176.117 -0.423 0.000 1.115 229 I CA 1.285 62.358 61.300 -0.379 0.000 1.392 229 I CB -0.485 37.177 38.000 -0.563 0.000 1.065 229 I HN 0.324 nan 8.210 nan 0.000 0.418 230 H N -0.708 118.203 119.070 -0.266 0.000 2.395 230 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 230 H C 2.333 177.581 175.328 -0.134 0.000 1.070 230 H CA 1.191 57.109 56.048 -0.216 0.000 1.356 230 H CB -0.073 29.579 29.762 -0.183 0.000 1.401 230 H HN 0.162 nan 8.280 nan 0.000 0.524 231 R N 0.263 120.758 120.500 -0.008 0.000 2.083 231 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 231 R C 2.084 178.366 176.300 -0.030 0.000 1.137 231 R CA 1.222 57.312 56.100 -0.017 0.000 0.951 231 R CB -0.435 29.856 30.300 -0.015 0.000 0.851 231 R HN 0.219 nan 8.270 nan 0.000 0.434 232 L N -0.186 121.005 121.223 -0.053 0.000 2.017 232 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 232 L C 2.059 178.905 176.870 -0.041 0.000 1.073 232 L CA 2.367 57.182 54.840 -0.042 0.000 0.745 232 L CB -1.146 40.879 42.059 -0.055 0.000 0.894 232 L HN 0.249 nan 8.230 nan 0.000 0.432 233 G N -0.382 108.380 108.800 -0.065 0.000 2.440 233 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 233 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 233 G C 1.583 176.461 174.900 -0.036 0.000 1.154 233 G CA 0.983 46.060 45.100 -0.039 0.000 0.767 233 G HN 0.409 nan 8.290 nan 0.000 0.552 234 L N 0.290 121.493 121.223 -0.034 0.000 2.046 234 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 234 L C 2.460 179.260 176.870 -0.116 0.000 1.077 234 L CA 1.267 56.077 54.840 -0.050 0.000 0.747 234 L CB -0.435 41.620 42.059 -0.006 0.000 0.896 234 L HN 0.144 nan 8.230 nan 0.000 0.432 235 L N -1.145 120.019 121.223 -0.098 0.000 2.093 235 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 235 L C 2.406 179.146 176.870 -0.217 0.000 1.085 235 L CA 1.621 56.374 54.840 -0.146 0.000 0.755 235 L CB -0.430 41.585 42.059 -0.073 0.000 0.904 235 L HN 0.363 nan 8.230 nan 0.000 0.435 236 L N -0.648 120.506 121.223 -0.115 0.000 2.023 236 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 236 L C 2.802 179.552 176.870 -0.200 0.000 1.073 236 L CA 1.362 56.167 54.840 -0.058 0.000 0.745 236 L CB -0.652 41.466 42.059 0.098 0.000 0.900 236 L HN 0.306 nan 8.230 nan 0.000 0.435 237 S N 0.083 115.681 115.700 -0.170 0.000 2.370 237 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 237 S C 1.955 176.367 174.600 -0.313 0.000 1.033 237 S CA 0.970 59.039 58.200 -0.217 0.000 1.011 237 S CB -0.674 62.465 63.200 -0.102 0.000 0.852 237 S HN 0.137 nan 8.310 nan 0.000 0.457 238 L N 2.130 123.131 121.223 -0.371 0.000 2.056 238 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 238 L C 2.882 179.508 176.870 -0.406 0.000 1.078 238 L CA 1.519 56.019 54.840 -0.566 0.000 0.749 238 L CB -1.502 40.021 42.059 -0.894 0.000 0.901 238 L HN 0.323 nan 8.230 nan 0.000 0.433 239 S N -0.516 114.895 115.700 -0.481 0.000 2.382 239 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 239 S C 2.156 176.579 174.600 -0.295 0.000 1.027 239 S CA 1.018 58.901 58.200 -0.529 0.000 0.991 239 S CB -0.393 61.992 63.200 -1.358 0.000 0.823 239 S HN 0.511 nan 8.310 nan 0.000 0.469 240 A N 1.082 123.652 122.820 -0.417 0.000 1.908 240 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 240 A C 2.303 179.777 177.584 -0.183 0.000 1.181 240 A CA 1.644 53.438 52.037 -0.405 0.000 0.627 240 A CB -0.816 17.454 19.000 -1.217 0.000 0.818 240 A HN 0.368 nan 8.150 nan 0.000 0.445 241 V N -1.363 118.482 119.914 -0.114 0.000 2.548 241 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 241 V C 2.207 178.412 176.094 0.185 0.000 1.055 241 V CA 1.695 64.064 62.300 0.114 0.000 1.065 241 V CB -0.925 30.988 31.823 0.151 0.000 0.681 241 V HN 0.634 nan 8.190 nan 0.000 0.462 242 F N 0.757 120.738 119.950 0.052 0.000 2.102 242 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 242 F C 1.983 177.692 175.800 -0.153 0.000 1.105 242 F CA 1.792 59.764 58.000 -0.047 0.000 1.239 242 F CB -0.363 38.558 39.000 -0.131 0.000 0.991 242 F HN 0.150 nan 8.300 nan 0.000 0.474 243 F N 0.362 120.351 119.950 0.067 0.000 2.365 243 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 243 F C 2.531 178.302 175.800 -0.048 0.000 1.090 243 F CA 1.215 59.200 58.000 -0.024 0.000 1.408 243 F CB -0.944 38.128 39.000 0.120 0.000 1.060 243 F HN -0.062 nan 8.300 nan 0.000 0.534 244 S N 0.099 115.901 115.700 0.170 0.000 2.345 244 S HA -0.144 4.326 4.470 -0.000 0.000 0.220 244 S C 2.459 177.117 174.600 0.098 0.000 1.031 244 S CA 1.004 59.309 58.200 0.176 0.000 0.996 244 S CB -0.802 62.557 63.200 0.264 0.000 0.882 244 S HN 0.353 nan 8.310 nan 0.000 0.445 245 A N 1.449 124.282 122.820 0.021 0.000 1.908 245 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 245 A C 2.159 179.665 177.584 -0.130 0.000 1.181 245 A CA 1.537 53.555 52.037 -0.032 0.000 0.627 245 A CB -0.830 18.121 19.000 -0.083 0.000 0.818 245 A HN 0.395 nan 8.150 nan 0.000 0.445 246 L N 0.343 121.372 121.223 -0.324 0.000 2.083 246 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 246 L C 2.720 179.504 176.870 -0.142 0.000 1.083 246 L CA 2.344 56.981 54.840 -0.338 0.000 0.752 246 L CB -0.571 41.163 42.059 -0.543 0.000 0.899 246 L HN 0.691 nan 8.230 nan 0.000 0.433 247 C N -1.806 117.451 119.300 -0.073 0.000 2.448 247 C HA -0.002 4.458 4.460 -0.000 0.000 0.280 247 C C 2.385 177.391 174.990 0.027 0.000 1.398 247 C CA -0.003 58.957 59.018 -0.097 0.000 1.774 247 C CB -0.699 26.981 27.740 -0.100 0.000 1.888 247 C HN 0.529 nan 8.230 nan 0.000 0.519 248 M N 0.407 120.077 119.600 0.116 0.000 2.357 248 M HA 0.182 4.662 4.480 -0.000 0.000 0.266 248 M C 2.046 178.424 176.300 0.130 0.000 1.095 248 M CA 0.916 56.333 55.300 0.195 0.000 1.156 248 M CB -1.178 31.567 32.600 0.242 0.000 1.365 248 M HN 0.411 nan 8.290 nan 0.000 0.447 249 I N 1.700 122.310 120.570 0.068 0.000 2.454 249 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 249 I C 2.071 178.202 176.117 0.022 0.000 1.156 249 I CA 1.069 62.397 61.300 0.046 0.000 1.433 249 I CB -0.224 37.772 38.000 -0.007 0.000 1.082 249 I HN 0.301 nan 8.210 nan 0.000 0.432 250 I N -3.492 117.089 120.570 0.019 0.000 3.419 250 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 250 I C 0.430 176.578 176.117 0.052 0.000 1.268 250 I CA 0.146 61.463 61.300 0.029 0.000 1.414 250 I CB -0.832 37.193 38.000 0.042 0.000 1.074 250 I HN -0.087 nan 8.210 nan 0.000 0.457 251 T N 2.566 117.173 114.554 0.089 0.000 2.794 251 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 251 T C 1.068 175.723 174.700 -0.075 0.000 0.949 251 T CA 0.657 62.762 62.100 0.009 0.000 1.101 251 T CB 1.127 70.062 68.868 0.113 0.000 0.905 251 T HN 0.663 nan 8.240 nan 0.000 0.516 252 G N 2.901 111.616 108.800 -0.141 0.000 2.179 252 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 252 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 252 G C 0.944 175.856 174.900 0.020 0.000 0.977 252 G CA 1.175 46.299 45.100 0.039 0.000 0.641 252 G HN 0.921 nan 8.290 nan 0.000 0.533 253 T N -2.040 112.411 114.554 -0.172 0.000 3.138 253 T HA 0.427 4.777 4.350 -0.000 0.000 0.245 253 T C 2.255 176.847 174.700 -0.181 0.000 0.982 253 T CA 1.180 63.254 62.100 -0.045 0.000 1.134 253 T CB -0.154 68.709 68.868 -0.009 0.000 1.032 253 T HN 1.164 nan 8.240 nan 0.000 0.442 254 I N -3.339 117.030 120.570 -0.336 0.000 4.154 254 I HA 0.524 4.694 4.170 -0.000 0.000 0.334 254 I C -0.097 175.768 176.117 -0.420 0.000 1.371 254 I CA -0.877 60.258 61.300 -0.273 0.000 1.110 254 I CB 0.845 38.824 38.000 -0.035 0.000 1.085 254 I HN 0.280 nan 8.210 nan 0.000 0.398 255 W N 1.311 122.017 121.300 -0.991 0.000 2.957 255 W HA 0.373 5.033 4.660 -0.000 0.000 0.336 255 W C -1.769 174.139 176.519 -1.018 0.000 1.087 255 W CA -0.595 56.203 57.345 -0.912 0.000 1.235 255 W CB 2.030 30.977 29.460 -0.855 0.000 1.399 255 W HN -0.008 nan 8.180 nan 0.000 0.480 256 F N 1.438 120.908 119.950 -0.800 0.000 2.871 256 F HA 0.167 4.694 4.527 -0.000 0.000 0.344 256 F C 0.770 176.333 175.800 -0.394 0.000 1.078 256 F CA -0.201 57.585 58.000 -0.356 0.000 1.149 256 F CB 0.111 38.955 39.000 -0.260 0.000 1.087 256 F HN -0.063 nan 8.300 nan 0.000 0.557 257 D N 0.226 120.165 120.400 -0.767 0.000 2.549 257 D HA 0.184 4.824 4.640 -0.000 0.000 0.270 257 D C 0.089 176.396 176.300 0.012 0.000 1.181 257 D CA -0.418 53.353 54.000 -0.382 0.000 1.070 257 D CB 0.441 40.938 40.800 -0.506 0.000 1.154 257 D HN 0.022 nan 8.370 nan 0.000 0.602 258 Q N -0.114 119.776 119.800 0.151 0.000 2.300 258 Q HA -0.031 4.309 4.340 -0.000 0.000 0.280 258 Q C 0.529 176.868 176.000 0.565 0.000 1.033 258 Q CA 0.258 56.264 55.803 0.340 0.000 0.903 258 Q CB 0.871 29.751 28.738 0.237 0.000 1.195 258 Q HN 0.522 nan 8.270 nan 0.000 0.386 259 W N 1.995 123.653 121.300 0.598 0.000 2.425 259 W HA -0.160 4.500 4.660 -0.000 0.000 0.277 259 W C 2.014 178.791 176.519 0.430 0.000 1.231 259 W CA 0.465 58.078 57.345 0.446 0.000 1.248 259 W CB 0.070 29.610 29.460 0.134 0.000 1.117 259 W HN 0.553 nan 8.180 nan 0.000 0.568 260 V N 0.975 121.199 119.914 0.516 0.000 2.453 260 V HA -0.326 3.793 4.120 -0.000 0.000 0.252 260 V C 1.611 177.966 176.094 0.436 0.000 1.068 260 V CA 2.506 64.926 62.300 0.201 0.000 1.070 260 V CB -0.483 31.084 31.823 -0.426 0.000 0.664 260 V HN 0.044 nan 8.190 nan 0.000 0.461 261 D N -1.244 119.433 120.400 0.462 0.000 2.218 261 D HA -0.223 4.417 4.640 -0.000 0.000 0.204 261 D C 1.541 178.176 176.300 0.558 0.000 0.976 261 D CA 1.445 55.719 54.000 0.457 0.000 0.853 261 D CB -0.397 40.648 40.800 0.409 0.000 0.939 261 D HN 0.781 nan 8.370 nan 0.000 0.481 262 W N 0.434 121.971 121.300 0.395 0.000 2.325 262 W HA -0.212 4.448 4.660 -0.000 0.000 0.299 262 W C 1.093 177.678 176.519 0.110 0.000 1.215 262 W CA 1.148 58.514 57.345 0.035 0.000 1.244 262 W CB -0.526 28.666 29.460 -0.447 0.000 1.140 262 W HN 0.006 nan 8.180 nan 0.000 0.523 263 W N 0.684 122.285 121.300 0.501 0.000 3.391 263 W HA 0.004 4.664 4.660 -0.000 0.000 0.275 263 W C 1.950 178.560 176.519 0.153 0.000 1.318 263 W CA 0.062 57.609 57.345 0.337 0.000 1.665 263 W CB -0.451 29.217 29.460 0.346 0.000 1.078 263 W HN -0.070 nan 8.180 nan 0.000 0.732 264 Q N 0.126 120.091 119.800 0.275 0.000 2.331 264 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 264 Q C 2.162 178.223 176.000 0.102 0.000 0.944 264 Q CA 0.846 56.749 55.803 0.168 0.000 0.892 264 Q CB -0.994 27.832 28.738 0.147 0.000 0.983 264 Q HN 0.714 nan 8.270 nan 0.000 0.482 265 W N -0.150 121.109 121.300 -0.068 0.000 2.321 265 W HA -0.220 4.440 4.660 -0.000 0.000 0.285 265 W C 1.133 177.686 176.519 0.057 0.000 1.213 265 W CA 0.558 57.830 57.345 -0.121 0.000 1.205 265 W CB -0.856 28.376 29.460 -0.380 0.000 1.134 265 W HN 0.274 nan 8.180 nan 0.000 0.549 266 W N 1.352 122.242 121.300 -0.683 0.000 2.699 266 W HA -0.032 4.628 4.660 -0.000 0.000 0.267 266 W C 2.099 178.557 176.519 -0.101 0.000 1.182 266 W CA 1.198 58.171 57.345 -0.620 0.000 1.453 266 W CB -0.492 28.547 29.460 -0.701 0.000 1.054 266 W HN -0.270 nan 8.180 nan 0.000 0.595 267 V N 1.953 121.908 119.914 0.069 0.000 2.249 267 V HA -0.200 3.920 4.120 -0.000 0.000 0.239 267 V C 2.049 178.152 176.094 0.015 0.000 1.038 267 V CA 1.633 63.950 62.300 0.028 0.000 1.005 267 V CB -0.905 30.964 31.823 0.077 0.000 0.646 267 V HN -0.126 nan 8.190 nan 0.000 0.455 268 K N 0.578 120.977 120.400 -0.001 0.000 2.569 268 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 268 K C 0.231 176.745 176.600 -0.143 0.000 1.026 268 K CA -0.186 56.081 56.287 -0.034 0.000 1.093 268 K CB -0.675 31.825 32.500 -0.001 0.000 0.849 268 K HN 0.174 nan 8.250 nan 0.000 0.509 269 L N 2.416 123.473 121.223 -0.276 0.000 2.667 269 L HA -0.052 4.288 4.340 -0.000 0.000 0.278 269 L C -1.358 175.005 176.870 -0.844 0.000 1.217 269 L CA -0.859 53.571 54.840 -0.684 0.000 0.935 269 L CB 0.118 41.479 42.059 -1.164 0.000 1.193 269 L HN -0.014 nan 8.230 nan 0.000 0.493 270 P HA -0.233 nan 4.420 nan 0.000 0.218 270 P C 1.027 178.236 177.300 -0.152 0.000 1.152 270 P CA 2.178 65.138 63.100 -0.232 0.000 0.857 270 P CB -0.073 31.626 31.700 -0.002 0.000 0.787 271 W N -0.555 120.604 121.300 -0.235 0.000 2.452 271 W HA -0.048 4.612 4.660 -0.000 0.000 0.313 271 W C 1.790 178.269 176.519 -0.067 0.000 1.176 271 W CA 0.618 57.845 57.345 -0.196 0.000 1.350 271 W CB -2.112 27.178 29.460 -0.285 0.000 1.148 271 W HN 0.008 nan 8.180 nan 0.000 0.498 272 W N 0.794 121.951 121.300 -0.239 0.000 3.256 272 W HA 0.551 5.211 4.660 -0.000 0.000 0.269 272 W C 1.724 178.124 176.519 -0.198 0.000 1.310 272 W CA -0.533 56.714 57.345 -0.163 0.000 1.673 272 W CB -1.683 27.676 29.460 -0.168 0.000 1.115 272 W HN 0.052 nan 8.180 nan 0.000 0.686 273 A N 1.953 124.841 122.820 0.113 0.000 1.940 273 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 273 A C 1.653 179.259 177.584 0.037 0.000 1.176 273 A CA 2.174 54.243 52.037 0.054 0.000 0.631 273 A CB -0.808 18.164 19.000 -0.048 0.000 0.814 273 A HN 0.400 nan 8.150 nan 0.000 0.446 274 N N -0.945 117.780 118.700 0.041 0.000 2.325 274 N HA 0.231 4.971 4.740 -0.000 0.000 0.182 274 N C 0.011 175.546 175.510 0.041 0.000 1.088 274 N CA -0.119 52.951 53.050 0.034 0.000 0.879 274 N CB -0.050 38.455 38.487 0.030 0.000 0.983 274 N HN 0.461 nan 8.380 nan 0.000 0.471 275 I N 3.021 123.629 120.570 0.064 0.000 2.821 275 I HA -0.028 4.142 4.170 -0.000 0.000 0.294 275 I C -1.768 174.366 176.117 0.028 0.000 1.210 275 I CA -1.176 60.159 61.300 0.058 0.000 1.430 275 I CB 0.158 38.211 38.000 0.089 0.000 1.356 275 I HN -0.026 nan 8.210 nan 0.000 0.563 276 P HA 0.296 nan 4.420 nan 0.000 0.271 276 P C 0.217 177.519 177.300 0.002 0.000 1.218 276 P CA 0.266 63.373 63.100 0.011 0.000 0.780 276 P CB 0.902 32.609 31.700 0.012 0.000 0.901 277 G N -0.005 108.792 108.800 -0.005 0.000 2.466 277 G HA2 0.407 4.367 3.960 -0.000 0.000 0.316 277 G HA3 0.407 4.367 3.960 -0.000 0.000 0.316 277 G C -0.008 174.877 174.900 -0.025 0.000 1.270 277 G CA 0.136 45.229 45.100 -0.012 0.000 0.982 277 G HN 1.020 nan 8.290 nan 0.000 0.506 278 G N -1.500 107.281 108.800 -0.030 0.000 2.569 278 G HA2 0.026 3.986 3.960 -0.000 0.000 0.259 278 G HA3 0.026 3.986 3.960 -0.000 0.000 0.259 278 G C 0.955 175.836 174.900 -0.032 0.000 1.263 278 G CA 0.775 45.850 45.100 -0.043 0.000 0.928 278 G HN 1.590 nan 8.290 nan 0.000 0.572 279 I N 0.862 121.409 120.570 -0.038 0.000 2.731 279 I HA 0.067 4.237 4.170 -0.000 0.000 0.260 279 I C 1.530 177.637 176.117 -0.017 0.000 1.138 279 I CA 1.110 62.397 61.300 -0.022 0.000 1.461 279 I CB -0.751 37.237 38.000 -0.019 0.000 1.128 279 I HN 0.447 nan 8.210 nan 0.000 0.438 280 N N 1.466 120.150 118.700 -0.028 0.000 2.389 280 N HA 0.288 5.028 4.740 -0.000 0.000 0.260 280 N C 0.457 175.956 175.510 -0.018 0.000 1.191 280 N CA 0.148 53.187 53.050 -0.017 0.000 0.885 280 N CB 1.627 40.104 38.487 -0.017 0.000 1.162 280 N HN 0.236 nan 8.380 nan 0.000 0.512 281 G N 0.000 108.790 108.800 -0.017 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925