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 1sc9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.534 177.584 -0.084 0.000 1.274 2 A CA 0.000 51.892 52.037 -0.243 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 3 F N 0.087 120.084 119.950 0.078 0.000 2.470 3 F HA 0.874 5.401 4.527 0.001 0.000 0.329 3 F C 0.771 176.672 175.800 0.169 0.000 1.072 3 F CA -0.304 57.781 58.000 0.142 0.000 0.989 3 F CB 2.035 41.043 39.000 0.014 0.000 1.193 3 F HN 1.051 nan 8.300 nan 0.000 0.481 4 A N 0.656 123.753 122.820 0.463 0.000 2.532 4 A HA 0.564 4.885 4.320 0.001 0.000 0.290 4 A C -1.792 175.745 177.584 -0.078 0.000 1.143 4 A CA -0.643 51.370 52.037 -0.040 0.000 0.728 4 A CB 1.337 20.023 19.000 -0.522 0.000 1.317 4 A HN 0.907 nan 8.150 nan 0.000 0.414 5 H N 0.376 119.279 119.070 -0.278 0.000 2.623 5 H HA 0.579 5.135 4.556 0.001 0.000 0.299 5 H C -1.588 173.570 175.328 -0.283 0.000 1.052 5 H CA -0.591 55.365 56.048 -0.154 0.000 1.231 5 H CB 0.253 29.993 29.762 -0.038 0.000 1.389 5 H HN 0.416 nan 8.280 nan 0.000 0.469 6 F N 4.298 124.346 119.950 0.163 0.000 2.404 6 F HA 0.238 4.766 4.527 0.003 0.000 0.345 6 F C -0.133 175.593 175.800 -0.122 0.000 1.110 6 F CA -0.619 57.342 58.000 -0.066 0.000 1.130 6 F CB 1.444 40.340 39.000 -0.174 0.000 1.129 6 F HN 0.236 nan 8.300 nan 0.000 0.500 7 V N 5.623 125.486 119.914 -0.085 0.000 2.313 7 V HA 0.303 4.424 4.120 0.001 0.000 0.278 7 V C -0.135 175.743 176.094 -0.360 0.000 1.017 7 V CA -0.753 61.386 62.300 -0.269 0.000 0.823 7 V CB 1.081 32.719 31.823 -0.308 0.000 1.010 7 V HN 0.507 nan 8.190 nan 0.000 0.443 8 L N 6.335 127.234 121.223 -0.539 0.000 2.290 8 L HA 0.571 4.912 4.340 0.001 0.000 0.284 8 L C -0.459 176.080 176.870 -0.552 0.000 1.078 8 L CA -0.201 54.062 54.840 -0.962 0.000 0.815 8 L CB 1.048 42.019 42.059 -1.813 0.000 1.162 8 L HN 0.480 nan 8.230 nan 0.000 0.435 9 I N 2.648 123.062 120.570 -0.260 0.000 2.382 9 I HA 0.205 4.376 4.170 0.001 0.000 0.285 9 I C 0.115 176.388 176.117 0.261 0.000 1.007 9 I CA -0.779 60.504 61.300 -0.028 0.000 1.142 9 I CB 1.172 39.095 38.000 -0.127 0.000 1.289 9 I HN 0.636 nan 8.210 nan 0.000 0.453 10 H N 2.867 122.150 119.070 0.355 0.000 2.660 10 H HA 0.391 4.948 4.556 0.001 0.000 0.374 10 H C 0.152 175.525 175.328 0.075 0.000 1.291 10 H CA -0.450 55.653 56.048 0.093 0.000 1.437 10 H CB 0.466 30.189 29.762 -0.065 0.000 1.509 10 H HN 0.442 nan 8.280 nan 0.000 0.614 11 T N -0.083 114.569 114.554 0.163 0.000 2.849 11 T HA 0.366 4.717 4.350 0.001 0.000 0.276 11 T C 0.576 175.577 174.700 0.502 0.000 0.971 11 T CA -0.589 61.653 62.100 0.237 0.000 0.949 11 T CB 0.073 68.956 68.868 0.025 0.000 1.093 11 T HN 0.660 nan 8.240 nan 0.000 0.545 12 I N -0.080 120.771 120.570 0.467 0.000 2.872 12 I HA 0.210 4.381 4.170 0.001 0.000 0.291 12 I C 0.887 177.282 176.117 0.463 0.000 1.216 12 I CA -0.660 60.885 61.300 0.407 0.000 1.424 12 I CB -0.415 37.715 38.000 0.215 0.000 1.351 12 I HN 0.861 nan 8.210 nan 0.000 0.592 13 C N 1.723 121.234 119.300 0.352 0.000 4.784 13 C HA -0.201 4.260 4.460 0.001 0.000 0.261 13 C C 0.705 175.843 174.990 0.247 0.000 1.492 13 C CA 1.201 60.393 59.018 0.291 0.000 1.622 13 C CB -3.653 24.264 27.740 0.296 0.000 1.855 13 C HN 1.006 nan 8.230 nan 0.000 0.662 14 H N -0.845 118.325 119.070 0.166 0.000 3.117 14 H HA 0.766 5.323 4.556 0.001 0.000 0.288 14 H C 0.666 175.663 175.328 -0.552 0.000 1.604 14 H CA 0.802 56.813 56.048 -0.061 0.000 1.488 14 H CB 0.746 30.338 29.762 -0.282 0.000 1.813 14 H HN 0.450 nan 8.280 nan 0.000 0.817 15 G N -1.667 106.574 108.800 -0.931 0.000 2.663 15 G HA2 0.455 4.416 3.960 0.001 0.000 0.299 15 G HA3 0.455 4.416 3.960 0.001 0.000 0.299 15 G C 0.192 174.680 174.900 -0.686 0.000 1.372 15 G CA -0.225 44.294 45.100 -0.968 0.000 0.781 15 G HN 0.670 nan 8.290 nan 0.000 0.491 16 A N -0.178 122.587 122.820 -0.091 0.000 1.986 16 A HA -0.051 4.270 4.320 0.001 0.000 0.220 16 A C 2.006 179.659 177.584 0.115 0.000 1.171 16 A CA 2.272 54.415 52.037 0.177 0.000 0.640 16 A CB -1.100 18.024 19.000 0.207 0.000 0.811 16 A HN 1.109 nan 8.150 nan 0.000 0.451 17 W N -0.763 120.599 121.300 0.104 0.000 2.341 17 W HA -0.203 4.458 4.660 0.002 0.000 0.283 17 W C 1.376 177.978 176.519 0.139 0.000 1.215 17 W CA 1.029 58.427 57.345 0.088 0.000 1.211 17 W CB -1.033 28.418 29.460 -0.015 0.000 1.131 17 W HN 0.331 nan 8.180 nan 0.000 0.552 18 I N 0.582 120.814 120.570 -0.563 0.000 2.567 18 I HA -0.139 4.032 4.170 0.001 0.000 0.257 18 I C 1.315 177.216 176.117 -0.360 0.000 1.184 18 I CA 0.883 61.852 61.300 -0.551 0.000 1.451 18 I CB -0.655 36.714 38.000 -1.052 0.000 1.089 18 I HN -0.002 nan 8.210 nan 0.000 0.441 19 W N -0.398 120.874 121.300 -0.048 0.000 3.388 19 W HA 0.136 4.798 4.660 0.002 0.000 0.324 19 W C 2.128 178.648 176.519 0.001 0.000 1.250 19 W CA 0.342 57.646 57.345 -0.068 0.000 1.809 19 W CB -0.967 28.435 29.460 -0.097 0.000 1.083 19 W HN 0.401 nan 8.180 nan 0.000 0.685 20 H N -0.772 118.412 119.070 0.190 0.000 2.518 20 H HA -0.005 4.552 4.556 0.001 0.000 0.292 20 H C 1.642 177.042 175.328 0.119 0.000 1.068 20 H CA 1.554 57.698 56.048 0.160 0.000 1.275 20 H CB 0.015 29.877 29.762 0.166 0.000 1.375 20 H HN 0.095 nan 8.280 nan 0.000 0.563 21 K N -0.320 119.863 120.400 -0.362 0.000 2.214 21 K HA 0.071 4.392 4.320 0.001 0.000 0.201 21 K C 1.822 178.381 176.600 -0.069 0.000 1.049 21 K CA 0.611 56.746 56.287 -0.254 0.000 0.978 21 K CB 0.132 32.443 32.500 -0.315 0.000 0.842 21 K HN 0.157 nan 8.250 nan 0.000 0.474 22 L N 2.312 123.532 121.223 -0.005 0.000 2.109 22 L HA -0.077 4.263 4.340 0.001 0.000 0.207 22 L C 2.212 179.081 176.870 -0.002 0.000 1.086 22 L CA 1.760 56.613 54.840 0.022 0.000 0.760 22 L CB -0.276 41.850 42.059 0.112 0.000 0.910 22 L HN -0.013 nan 8.230 nan 0.000 0.437 23 K N -0.011 120.410 120.400 0.035 0.000 2.009 23 K HA -0.138 4.183 4.320 0.001 0.000 0.210 23 K C -0.615 175.991 176.600 0.011 0.000 1.049 23 K CA 2.009 58.301 56.287 0.008 0.000 0.929 23 K CB -1.094 31.434 32.500 0.047 0.000 0.714 23 K HN 0.316 nan 8.250 nan 0.000 0.440 24 P HA -0.161 nan 4.420 nan 0.000 0.219 24 P C 1.471 178.776 177.300 0.008 0.000 1.150 24 P CA 0.910 64.020 63.100 0.017 0.000 0.814 24 P CB 0.010 31.727 31.700 0.027 0.000 0.787 25 L N -0.336 120.888 121.223 0.001 0.000 2.056 25 L HA -0.078 4.263 4.340 0.001 0.000 0.207 25 L C 2.556 179.436 176.870 0.017 0.000 1.078 25 L CA 1.581 56.421 54.840 0.001 0.000 0.749 25 L CB -1.459 40.593 42.059 -0.012 0.000 0.901 25 L HN -0.183 nan 8.230 nan 0.000 0.433 26 L N -0.828 120.401 121.223 0.009 0.000 2.083 26 L HA -0.201 4.140 4.340 0.001 0.000 0.209 26 L C 2.439 179.394 176.870 0.142 0.000 1.083 26 L CA 1.355 56.245 54.840 0.082 0.000 0.752 26 L CB -0.552 41.482 42.059 -0.041 0.000 0.899 26 L HN 0.348 nan 8.230 nan 0.000 0.433 27 E N 0.170 120.403 120.200 0.054 0.000 2.204 27 E HA -0.168 4.183 4.350 0.001 0.000 0.194 27 E C 2.180 178.752 176.600 -0.046 0.000 0.989 27 E CA 0.949 57.350 56.400 0.001 0.000 0.824 27 E CB -0.126 29.567 29.700 -0.012 0.000 0.756 27 E HN 0.484 nan 8.360 nan 0.000 0.477 28 A N 0.726 123.536 122.820 -0.017 0.000 2.168 28 A HA -0.048 4.273 4.320 0.001 0.000 0.215 28 A C 1.918 179.484 177.584 -0.030 0.000 1.152 28 A CA 0.668 52.691 52.037 -0.024 0.000 0.716 28 A CB -0.203 18.795 19.000 -0.004 0.000 0.794 28 A HN 0.144 nan 8.150 nan 0.000 0.465 29 L N -1.904 119.303 121.223 -0.027 0.000 2.585 29 L HA 0.248 4.588 4.340 0.001 0.000 0.226 29 L C 1.608 178.345 176.870 -0.221 0.000 1.113 29 L CA 0.610 55.426 54.840 -0.040 0.000 0.876 29 L CB 0.176 42.283 42.059 0.079 0.000 1.072 29 L HN 0.537 nan 8.230 nan 0.000 0.468 30 G N -1.082 107.502 108.800 -0.360 0.000 2.179 30 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 30 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 30 G C 0.184 174.542 174.900 -0.904 0.000 0.990 30 G CA -0.507 44.105 45.100 -0.812 0.000 0.646 30 G HN 0.327 nan 8.290 nan 0.000 0.517 31 H N 0.054 119.015 119.070 -0.181 0.000 2.547 31 H HA 0.564 5.120 4.556 0.001 0.000 0.362 31 H C 0.444 175.735 175.328 -0.061 0.000 1.181 31 H CA 0.266 56.306 56.048 -0.013 0.000 1.376 31 H CB 1.570 31.505 29.762 0.289 0.000 1.488 31 H HN 0.236 nan 8.280 nan 0.000 0.583 32 K N 1.082 121.538 120.400 0.093 0.000 2.183 32 K HA 0.378 4.699 4.320 0.001 0.000 0.274 32 K C -1.475 175.150 176.600 0.041 0.000 1.009 32 K CA -0.516 55.723 56.287 -0.081 0.000 0.888 32 K CB 0.645 32.951 32.500 -0.323 0.000 1.078 32 K HN 0.284 nan 8.250 nan 0.000 0.459 33 V N 3.615 123.542 119.914 0.021 0.000 2.638 33 V HA 0.469 4.590 4.120 0.001 0.000 0.306 33 V C -0.793 175.320 176.094 0.032 0.000 1.052 33 V CA -0.827 61.523 62.300 0.084 0.000 0.885 33 V CB 2.146 33.990 31.823 0.036 0.000 0.999 33 V HN 0.893 nan 8.190 nan 0.000 0.424 34 T N 3.922 118.493 114.554 0.028 0.000 2.809 34 T HA 0.698 5.049 4.350 0.001 0.000 0.284 34 T C -0.173 174.387 174.700 -0.233 0.000 0.992 34 T CA -0.291 61.746 62.100 -0.104 0.000 0.957 34 T CB 1.506 70.221 68.868 -0.255 0.000 0.942 34 T HN 0.921 nan 8.240 nan 0.000 0.439 35 A N 4.686 127.406 122.820 -0.167 0.000 2.293 35 A HA 0.729 5.050 4.320 0.001 0.000 0.312 35 A C -0.241 177.310 177.584 -0.056 0.000 1.309 35 A CA -0.628 51.324 52.037 -0.142 0.000 0.839 35 A CB 0.168 19.163 19.000 -0.009 0.000 1.155 35 A HN 0.826 nan 8.150 nan 0.000 0.501 36 L N 1.269 122.439 121.223 -0.087 0.000 2.421 36 L HA 0.431 4.772 4.340 0.001 0.000 0.263 36 L C -0.363 176.600 176.870 0.155 0.000 1.122 36 L CA -0.836 53.988 54.840 -0.027 0.000 0.804 36 L CB 0.936 42.914 42.059 -0.134 0.000 1.150 36 L HN 0.496 nan 8.230 nan 0.000 0.457 37 D N 1.794 122.287 120.400 0.154 0.000 2.303 37 D HA 0.453 5.094 4.640 0.001 0.000 0.236 37 D C -0.082 176.362 176.300 0.240 0.000 1.068 37 D CA -0.262 53.890 54.000 0.254 0.000 0.830 37 D CB 1.660 42.557 40.800 0.162 0.000 1.109 37 D HN 0.238 nan 8.370 nan 0.000 0.496 38 L N 0.973 122.438 121.223 0.403 0.000 2.482 38 L HA 0.402 4.742 4.340 0.001 0.000 0.242 38 L C 1.079 178.053 176.870 0.173 0.000 1.210 38 L CA -0.872 54.006 54.840 0.064 0.000 0.819 38 L CB 0.242 42.078 42.059 -0.371 0.000 1.203 38 L HN 0.327 nan 8.230 nan 0.000 0.495 39 A N 0.710 123.608 122.820 0.131 0.000 2.540 39 A HA 0.345 4.666 4.320 0.001 0.000 0.239 39 A C 1.019 178.797 177.584 0.324 0.000 1.061 39 A CA 0.338 52.511 52.037 0.226 0.000 0.758 39 A CB -0.294 18.839 19.000 0.223 0.000 0.991 39 A HN 1.301 nan 8.150 nan 0.000 0.502 40 A N 2.173 125.124 122.820 0.218 0.000 2.798 40 A HA -0.074 4.247 4.320 0.001 0.000 0.282 40 A C 0.641 178.351 177.584 0.210 0.000 1.464 40 A CA 1.273 53.421 52.037 0.185 0.000 0.844 40 A CB -2.324 16.777 19.000 0.169 0.000 1.006 40 A HN 1.617 nan 8.150 nan 0.000 0.577 41 S N -1.726 114.116 115.700 0.236 0.000 2.568 41 S HA 0.812 5.283 4.470 0.001 0.000 0.293 41 S C 1.143 175.825 174.600 0.137 0.000 1.089 41 S CA 0.215 58.542 58.200 0.212 0.000 0.945 41 S CB 1.753 65.156 63.200 0.338 0.000 1.077 41 S HN 2.356 nan 8.310 nan 0.000 0.485 42 G N 0.986 109.864 108.800 0.131 0.000 2.622 42 G HA2 -0.301 3.659 3.960 0.001 0.000 0.307 42 G HA3 -0.301 3.659 3.960 0.001 0.000 0.307 42 G C 0.715 175.690 174.900 0.125 0.000 1.226 42 G CA 0.581 45.797 45.100 0.193 0.000 0.997 42 G HN 1.740 nan 8.290 nan 0.000 0.551 43 V N -0.748 119.233 119.914 0.111 0.000 3.342 43 V HA 0.497 4.618 4.120 0.001 0.000 0.322 43 V C 0.586 176.722 176.094 0.071 0.000 1.370 43 V CA 0.869 63.211 62.300 0.071 0.000 1.170 43 V CB -0.105 31.752 31.823 0.056 0.000 1.101 43 V HN 0.694 nan 8.190 nan 0.000 0.442 44 D N 2.557 123.011 120.400 0.091 0.000 2.443 44 D HA 0.173 4.814 4.640 0.001 0.000 0.239 44 D C -0.573 175.770 176.300 0.072 0.000 1.136 44 D CA -1.082 52.972 54.000 0.090 0.000 0.879 44 D CB 1.415 42.286 40.800 0.119 0.000 1.195 44 D HN 0.210 nan 8.370 nan 0.000 0.443 45 P HA -0.079 nan 4.420 nan 0.000 0.226 45 P C -0.082 177.245 177.300 0.045 0.000 1.153 45 P CA 0.601 63.728 63.100 0.045 0.000 0.777 45 P CB 0.362 32.086 31.700 0.039 0.000 0.794 46 R N 0.192 120.729 120.500 0.061 0.000 2.615 46 R HA 0.263 4.604 4.340 0.001 0.000 0.270 46 R C 0.692 177.024 176.300 0.054 0.000 1.081 46 R CA -0.305 55.831 56.100 0.059 0.000 1.154 46 R CB 0.330 30.678 30.300 0.081 0.000 1.063 46 R HN 0.103 nan 8.270 nan 0.000 0.519 47 Q N 1.261 121.079 119.800 0.030 0.000 2.257 47 Q HA 0.121 4.462 4.340 0.001 0.000 0.262 47 Q C 0.896 176.895 176.000 -0.000 0.000 0.997 47 Q CA -0.514 55.291 55.803 0.004 0.000 0.873 47 Q CB 1.633 30.350 28.738 -0.035 0.000 1.312 47 Q HN 0.502 nan 8.270 nan 0.000 0.450 48 I N 1.742 122.304 120.570 -0.013 0.000 2.335 48 I HA -0.273 3.897 4.170 0.001 0.000 0.251 48 I C 1.256 177.230 176.117 -0.238 0.000 1.129 48 I CA 1.586 62.875 61.300 -0.018 0.000 1.402 48 I CB 0.107 38.122 38.000 0.026 0.000 1.069 48 I HN 0.621 nan 8.210 nan 0.000 0.424 49 E N 0.384 120.314 120.200 -0.450 0.000 2.401 49 E HA -0.196 4.155 4.350 0.001 0.000 0.199 49 E C 1.814 178.316 176.600 -0.164 0.000 1.023 49 E CA 0.926 56.884 56.400 -0.737 0.000 0.859 49 E CB -0.202 29.252 29.700 -0.410 0.000 0.780 49 E HN 0.606 nan 8.360 nan 0.000 0.523 50 E N -0.189 119.993 120.200 -0.030 0.000 2.442 50 E HA 0.015 4.365 4.350 0.001 0.000 0.195 50 E C -0.073 176.612 176.600 0.141 0.000 1.030 50 E CA 0.055 56.498 56.400 0.070 0.000 0.869 50 E CB 0.428 30.162 29.700 0.055 0.000 0.857 50 E HN 0.154 nan 8.360 nan 0.000 0.505 51 I N 0.621 121.315 120.570 0.207 0.000 2.336 51 I HA 0.174 4.345 4.170 0.001 0.000 0.292 51 I C 1.195 177.535 176.117 0.372 0.000 0.991 51 I CA -0.119 61.332 61.300 0.252 0.000 1.227 51 I CB 1.176 39.359 38.000 0.305 0.000 1.366 51 I HN -0.074 nan 8.210 nan 0.000 0.466 52 G N 3.975 112.875 108.800 0.166 0.000 3.159 52 G HA2 0.274 4.235 3.960 0.001 0.000 0.232 52 G HA3 0.274 4.235 3.960 0.001 0.000 0.232 52 G C 0.275 175.142 174.900 -0.055 0.000 1.116 52 G CA 0.341 45.535 45.100 0.156 0.000 0.767 52 G HN 0.677 nan 8.290 nan 0.000 0.547 53 S N -2.020 113.382 115.700 -0.496 0.000 2.615 53 S HA 0.418 4.888 4.470 0.001 0.000 0.268 53 S C 0.001 174.003 174.600 -0.997 0.000 1.146 53 S CA -0.612 57.197 58.200 -0.650 0.000 0.818 53 S CB 0.573 63.672 63.200 -0.168 0.000 1.111 53 S HN -0.106 nan 8.310 nan 0.000 0.465 54 F N 1.451 121.035 119.950 -0.611 0.000 2.293 54 F HA 0.064 4.591 4.527 0.001 0.000 0.300 54 F C 1.569 177.376 175.800 0.011 0.000 1.086 54 F CA 1.664 59.579 58.000 -0.142 0.000 1.375 54 F CB -0.336 38.765 39.000 0.168 0.000 1.045 54 F HN 0.743 nan 8.300 nan 0.000 0.516 55 D N -0.417 120.070 120.400 0.145 0.000 2.123 55 D HA -0.144 4.497 4.640 0.001 0.000 0.200 55 D C 2.075 178.413 176.300 0.063 0.000 0.976 55 D CA 1.363 55.440 54.000 0.129 0.000 0.831 55 D CB -0.148 40.708 40.800 0.093 0.000 0.974 55 D HN 0.325 nan 8.370 nan 0.000 0.469 56 E N -0.562 119.633 120.200 -0.007 0.000 2.106 56 E HA -0.194 4.157 4.350 0.001 0.000 0.192 56 E C 1.686 178.315 176.600 0.048 0.000 0.984 56 E CA 0.505 56.911 56.400 0.010 0.000 0.806 56 E CB -0.131 29.560 29.700 -0.015 0.000 0.750 56 E HN 0.362 nan 8.360 nan 0.000 0.458 57 Y N 1.388 121.595 120.300 -0.156 0.000 2.256 57 Y HA -0.165 4.386 4.550 0.002 0.000 0.288 57 Y C 1.903 177.791 175.900 -0.019 0.000 1.155 57 Y CA 1.303 59.338 58.100 -0.107 0.000 1.203 57 Y CB -0.127 38.165 38.460 -0.280 0.000 0.980 57 Y HN -0.141 nan 8.280 nan 0.000 0.530 58 S N 0.780 116.420 115.700 -0.100 0.000 2.603 58 S HA -0.086 4.384 4.470 0.001 0.000 0.220 58 S C 1.750 176.324 174.600 -0.042 0.000 0.967 58 S CA 0.486 58.610 58.200 -0.128 0.000 0.920 58 S CB -0.290 62.934 63.200 0.039 0.000 0.773 58 S HN 0.528 nan 8.310 nan 0.000 0.529 59 E N 2.495 122.694 120.200 -0.001 0.000 2.086 59 E HA -0.198 4.153 4.350 0.001 0.000 0.205 59 E C -1.137 175.485 176.600 0.036 0.000 1.027 59 E CA 1.938 58.360 56.400 0.038 0.000 0.830 59 E CB -1.224 28.507 29.700 0.051 0.000 0.751 59 E HN 0.322 nan 8.360 nan 0.000 0.456 60 P HA -0.142 nan 4.420 nan 0.000 0.216 60 P C 1.690 179.014 177.300 0.041 0.000 1.150 60 P CA 1.083 64.203 63.100 0.032 0.000 0.837 60 P CB -0.192 31.519 31.700 0.018 0.000 0.786 61 L N -1.071 120.149 121.223 -0.004 0.000 2.044 61 L HA -0.093 4.247 4.340 0.001 0.000 0.205 61 L C 2.108 179.018 176.870 0.066 0.000 1.075 61 L CA 1.744 56.590 54.840 0.009 0.000 0.747 61 L CB -1.345 40.686 42.059 -0.047 0.000 0.903 61 L HN -0.127 nan 8.230 nan 0.000 0.435 62 L N -1.049 120.221 121.223 0.078 0.000 2.046 62 L HA -0.196 4.145 4.340 0.001 0.000 0.208 62 L C 2.342 179.234 176.870 0.037 0.000 1.077 62 L CA 1.719 56.639 54.840 0.134 0.000 0.747 62 L CB -1.135 41.052 42.059 0.212 0.000 0.896 62 L HN 0.271 nan 8.230 nan 0.000 0.432 63 T N -0.310 114.280 114.554 0.058 0.000 2.821 63 T HA -0.201 4.150 4.350 0.001 0.000 0.267 63 T C 1.589 176.281 174.700 -0.013 0.000 1.046 63 T CA 1.325 63.445 62.100 0.033 0.000 1.139 63 T CB -0.313 68.592 68.868 0.061 0.000 0.871 63 T HN 0.232 nan 8.240 nan 0.000 0.454 64 F N 1.681 121.566 119.950 -0.109 0.000 2.102 64 F HA 0.019 4.548 4.527 0.003 0.000 0.298 64 F C 1.867 177.538 175.800 -0.216 0.000 1.105 64 F CA 1.092 59.017 58.000 -0.125 0.000 1.239 64 F CB -0.434 38.502 39.000 -0.107 0.000 0.991 64 F HN 0.038 nan 8.300 nan 0.000 0.474 65 L N 0.129 121.175 121.223 -0.296 0.000 2.083 65 L HA -0.207 4.134 4.340 0.001 0.000 0.209 65 L C 2.496 178.887 176.870 -0.800 0.000 1.083 65 L CA 1.817 56.296 54.840 -0.602 0.000 0.752 65 L CB -0.860 40.773 42.059 -0.711 0.000 0.899 65 L HN 0.260 nan 8.230 nan 0.000 0.433 66 E N 0.612 120.378 120.200 -0.724 0.000 2.110 66 E HA -0.236 4.114 4.350 0.001 0.000 0.193 66 E C 2.101 178.549 176.600 -0.253 0.000 0.988 66 E CA 1.134 57.301 56.400 -0.388 0.000 0.804 66 E CB 0.026 29.672 29.700 -0.090 0.000 0.745 66 E HN 0.470 nan 8.360 nan 0.000 0.458 67 A N 0.669 123.307 122.820 -0.305 0.000 2.168 67 A HA 0.063 4.384 4.320 0.001 0.000 0.215 67 A C 0.959 178.363 177.584 -0.300 0.000 1.152 67 A CA 0.073 51.953 52.037 -0.263 0.000 0.716 67 A CB -0.265 18.578 19.000 -0.260 0.000 0.794 67 A HN 0.188 nan 8.150 nan 0.000 0.465 68 L N 1.179 122.172 121.223 -0.383 0.000 2.410 68 L HA 0.194 4.535 4.340 0.001 0.000 0.273 68 L C -2.266 174.508 176.870 -0.160 0.000 1.144 68 L CA -1.786 52.875 54.840 -0.298 0.000 0.863 68 L CB 0.581 42.450 42.059 -0.318 0.000 1.140 68 L HN 0.057 nan 8.230 nan 0.000 0.463 69 P HA 0.125 nan 4.420 nan 0.000 0.269 69 P C -2.433 174.842 177.300 -0.041 0.000 1.215 69 P CA -1.020 62.045 63.100 -0.059 0.000 0.780 69 P CB -0.028 31.647 31.700 -0.042 0.000 0.898 70 P HA 0.029 nan 4.420 nan 0.000 0.264 70 P C 1.011 178.307 177.300 -0.006 0.000 1.183 70 P CA 1.466 64.561 63.100 -0.007 0.000 0.763 70 P CB 0.018 31.719 31.700 0.000 0.000 0.807 71 G N 1.749 110.549 108.800 -0.001 0.000 2.268 71 G HA2 -0.238 3.723 3.960 0.001 0.000 0.240 71 G HA3 -0.238 3.723 3.960 0.001 0.000 0.240 71 G C 0.037 174.937 174.900 0.000 0.000 1.010 71 G CA -0.327 44.774 45.100 0.002 0.000 0.618 71 G HN 0.568 nan 8.290 nan 0.000 0.516 72 E N 1.414 121.608 120.200 -0.010 0.000 2.223 72 E HA 0.471 4.821 4.350 0.001 0.000 0.282 72 E C 0.060 176.645 176.600 -0.024 0.000 1.046 72 E CA 0.037 56.432 56.400 -0.009 0.000 0.857 72 E CB 0.696 30.388 29.700 -0.014 0.000 1.055 72 E HN 0.361 nan 8.360 nan 0.000 0.409 73 K N 1.486 121.878 120.400 -0.015 0.000 2.267 73 K HA 0.548 4.869 4.320 0.001 0.000 0.246 73 K C -0.540 176.023 176.600 -0.062 0.000 0.954 73 K CA -0.844 55.423 56.287 -0.033 0.000 0.824 73 K CB 1.968 34.460 32.500 -0.013 0.000 1.167 73 K HN 0.300 nan 8.250 nan 0.000 0.431 74 V N -1.458 118.395 119.914 -0.102 0.000 3.102 74 V HA 0.622 4.742 4.120 0.001 0.000 0.312 74 V C -0.662 175.340 176.094 -0.153 0.000 1.135 74 V CA -1.087 61.111 62.300 -0.171 0.000 1.022 74 V CB 1.648 33.316 31.823 -0.259 0.000 1.056 74 V HN 0.652 nan 8.190 nan 0.000 0.436 75 I N 2.611 123.053 120.570 -0.213 0.000 2.355 75 I HA 0.408 4.579 4.170 0.001 0.000 0.288 75 I C -0.449 175.622 176.117 -0.077 0.000 0.999 75 I CA -0.425 60.788 61.300 -0.144 0.000 1.163 75 I CB 1.511 39.378 38.000 -0.221 0.000 1.316 75 I HN 0.462 nan 8.210 nan 0.000 0.454 76 L N 6.963 128.132 121.223 -0.090 0.000 2.349 76 L HA 0.454 4.795 4.340 0.001 0.000 0.275 76 L C -0.440 176.336 176.870 -0.158 0.000 1.115 76 L CA -0.674 54.086 54.840 -0.134 0.000 0.820 76 L CB 1.228 43.201 42.059 -0.143 0.000 1.135 76 L HN 0.287 nan 8.230 nan 0.000 0.445 77 V N 2.032 121.817 119.914 -0.216 0.000 2.409 77 V HA 0.546 4.666 4.120 0.001 0.000 0.290 77 V C 0.337 176.297 176.094 -0.224 0.000 1.017 77 V CA -0.504 61.652 62.300 -0.241 0.000 0.841 77 V CB 1.468 33.082 31.823 -0.347 0.000 1.003 77 V HN 0.889 nan 8.190 nan 0.000 0.426 78 G N 3.626 112.331 108.800 -0.158 0.000 2.416 78 G HA2 0.716 4.677 3.960 0.001 0.000 0.324 78 G HA3 0.716 4.677 3.960 0.001 0.000 0.324 78 G C -0.661 174.294 174.900 0.092 0.000 1.194 78 G CA -0.521 44.561 45.100 -0.030 0.000 0.922 78 G HN 0.808 nan 8.290 nan 0.000 0.467 79 E N 1.670 121.945 120.200 0.126 0.000 2.204 79 E HA 0.657 5.008 4.350 0.001 0.000 0.276 79 E C 0.794 177.393 176.600 -0.003 0.000 0.974 79 E CA -0.138 56.256 56.400 -0.009 0.000 0.815 79 E CB 1.858 31.323 29.700 -0.392 0.000 1.119 79 E HN 0.448 nan 8.360 nan 0.000 0.393 80 S N 1.615 117.291 115.700 -0.040 0.000 4.155 80 S HA -0.358 4.113 4.470 0.001 0.000 0.542 80 S C 1.167 175.995 174.600 0.380 0.000 1.863 80 S CA 1.507 59.702 58.200 -0.009 0.000 4.239 80 S CB -1.575 61.563 63.200 -0.104 0.000 0.331 80 S HN 0.839 nan 8.310 nan 0.000 0.461 81 C N 2.720 122.257 119.300 0.395 0.000 2.576 81 C HA 0.354 4.815 4.460 0.001 0.000 0.267 81 C C 2.570 177.824 174.990 0.440 0.000 1.364 81 C CA 0.270 59.589 59.018 0.502 0.000 1.723 81 C CB -1.689 26.410 27.740 0.599 0.000 1.778 81 C HN 0.866 nan 8.230 nan 0.000 0.572 82 G N 1.161 110.148 108.800 0.312 0.000 2.479 82 G HA2 -0.045 3.916 3.960 0.001 0.000 0.220 82 G HA3 -0.045 3.916 3.960 0.001 0.000 0.220 82 G C 1.727 176.723 174.900 0.160 0.000 1.115 82 G CA 1.044 46.272 45.100 0.214 0.000 0.757 82 G HN 0.560 nan 8.290 nan 0.000 0.560 83 G N 0.778 109.717 108.800 0.233 0.000 2.448 83 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 83 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 83 G C 1.707 176.670 174.900 0.106 0.000 1.127 83 G CA 0.570 45.838 45.100 0.280 0.000 0.766 83 G HN 0.457 nan 8.290 nan 0.000 0.552 84 L N 0.011 121.253 121.223 0.031 0.000 2.109 84 L HA -0.013 4.327 4.340 0.001 0.000 0.207 84 L C 2.618 179.428 176.870 -0.100 0.000 1.086 84 L CA 0.976 55.691 54.840 -0.208 0.000 0.760 84 L CB -0.297 41.370 42.059 -0.652 0.000 0.910 84 L HN 0.199 nan 8.230 nan 0.000 0.437 85 N N -0.013 118.762 118.700 0.125 0.000 2.244 85 N HA -0.118 4.623 4.740 0.001 0.000 0.183 85 N C 1.849 177.354 175.510 -0.008 0.000 1.016 85 N CA 0.995 54.125 53.050 0.134 0.000 0.866 85 N CB -0.055 38.489 38.487 0.096 0.000 0.980 85 N HN 0.237 nan 8.380 nan 0.000 0.430 86 I N 0.826 121.358 120.570 -0.065 0.000 2.179 86 I HA -0.259 3.912 4.170 0.001 0.000 0.242 86 I C 2.383 178.419 176.117 -0.135 0.000 1.088 86 I CA 0.938 62.185 61.300 -0.088 0.000 1.357 86 I CB -0.358 37.556 38.000 -0.145 0.000 1.051 86 I HN 0.186 nan 8.210 nan 0.000 0.409 87 A N 1.036 123.585 122.820 -0.453 0.000 1.902 87 A HA -0.188 4.133 4.320 0.001 0.000 0.217 87 A C 2.287 179.538 177.584 -0.554 0.000 1.181 87 A CA 1.537 52.912 52.037 -1.104 0.000 0.623 87 A CB -0.842 16.708 19.000 -2.417 0.000 0.818 87 A HN 0.377 nan 8.150 nan 0.000 0.443 88 I N -0.284 120.140 120.570 -0.244 0.000 2.179 88 I HA -0.300 3.871 4.170 0.001 0.000 0.242 88 I C 2.968 179.149 176.117 0.107 0.000 1.088 88 I CA 1.178 62.550 61.300 0.120 0.000 1.357 88 I CB -0.330 37.790 38.000 0.201 0.000 1.051 88 I HN 0.364 nan 8.210 nan 0.000 0.409 89 A N 0.569 123.440 122.820 0.084 0.000 1.930 89 A HA -0.107 4.214 4.320 0.001 0.000 0.217 89 A C 2.495 180.183 177.584 0.174 0.000 1.175 89 A CA 1.659 53.792 52.037 0.159 0.000 0.627 89 A CB -0.747 18.327 19.000 0.124 0.000 0.815 89 A HN 0.437 nan 8.150 nan 0.000 0.443 90 A N -0.491 122.408 122.820 0.131 0.000 2.015 90 A HA -0.110 4.210 4.320 0.001 0.000 0.219 90 A C 1.521 179.198 177.584 0.155 0.000 1.163 90 A CA 1.655 53.795 52.037 0.171 0.000 0.646 90 A CB -0.377 18.789 19.000 0.276 0.000 0.806 90 A HN 0.384 nan 8.150 nan 0.000 0.448 91 D N -0.997 119.489 120.400 0.143 0.000 2.349 91 D HA 0.044 4.684 4.640 0.001 0.000 0.224 91 D C 1.457 177.767 176.300 0.017 0.000 1.029 91 D CA 0.580 54.657 54.000 0.127 0.000 0.879 91 D CB 0.307 41.225 40.800 0.196 0.000 0.906 91 D HN 0.260 nan 8.370 nan 0.000 0.528 92 K N -0.838 119.528 120.400 -0.058 0.000 2.462 92 K HA 0.107 4.428 4.320 0.001 0.000 0.201 92 K C 0.029 176.258 176.600 -0.619 0.000 1.268 92 K CA 0.302 56.373 56.287 -0.359 0.000 0.933 92 K CB 0.892 33.120 32.500 -0.454 0.000 1.162 92 K HN 0.114 nan 8.250 nan 0.000 0.527 93 Y N 0.332 120.659 120.300 0.046 0.000 2.658 93 Y HA 0.068 4.618 4.550 0.000 0.000 0.273 93 Y C 1.438 177.355 175.900 0.029 0.000 0.992 93 Y CA -1.108 57.009 58.100 0.028 0.000 1.105 93 Y CB -0.565 37.903 38.460 0.014 0.000 1.188 93 Y HN 0.056 nan 8.280 nan 0.000 0.616 94 C N -1.132 118.241 119.300 0.123 0.000 2.411 94 C HA -0.189 4.272 4.460 0.001 0.000 0.279 94 C C 2.426 177.464 174.990 0.080 0.000 1.288 94 C CA 1.511 60.589 59.018 0.099 0.000 1.764 94 C CB -0.619 27.168 27.740 0.078 0.000 1.974 94 C HN 0.698 nan 8.230 nan 0.000 0.498 95 E N 2.047 122.295 120.200 0.079 0.000 2.338 95 E HA -0.166 4.185 4.350 0.001 0.000 0.197 95 E C 1.435 178.069 176.600 0.055 0.000 1.007 95 E CA 1.153 57.589 56.400 0.060 0.000 0.849 95 E CB -0.540 29.193 29.700 0.055 0.000 0.774 95 E HN 0.756 nan 8.360 nan 0.000 0.506 96 K N 0.486 120.931 120.400 0.075 0.000 2.374 96 K HA 0.314 4.635 4.320 0.001 0.000 0.196 96 K C 0.292 176.896 176.600 0.008 0.000 1.023 96 K CA -0.043 56.263 56.287 0.032 0.000 1.103 96 K CB 0.644 33.154 32.500 0.017 0.000 0.848 96 K HN 0.121 nan 8.250 nan 0.000 0.528 97 I N 1.040 121.625 120.570 0.026 0.000 2.328 97 I HA 0.139 4.310 4.170 0.001 0.000 0.287 97 I C 1.003 177.117 176.117 -0.005 0.000 1.012 97 I CA -0.401 60.901 61.300 0.004 0.000 1.195 97 I CB 1.701 39.717 38.000 0.026 0.000 1.350 97 I HN -0.000 nan 8.210 nan 0.000 0.464 98 A N 5.327 128.136 122.820 -0.019 0.000 1.930 98 A HA 0.458 4.779 4.320 0.001 0.000 0.217 98 A C 1.051 178.621 177.584 -0.023 0.000 1.175 98 A CA 1.400 53.438 52.037 0.002 0.000 0.627 98 A CB 0.027 19.031 19.000 0.006 0.000 0.815 98 A HN 0.828 nan 8.150 nan 0.000 0.443 99 A N -2.980 119.807 122.820 -0.055 0.000 2.567 99 A HA 0.647 4.967 4.320 0.001 0.000 0.291 99 A C -0.860 176.683 177.584 -0.069 0.000 1.048 99 A CA 0.008 51.975 52.037 -0.115 0.000 0.661 99 A CB -0.157 18.722 19.000 -0.202 0.000 1.288 99 A HN 1.644 nan 8.150 nan 0.000 0.424 100 A N 0.323 123.110 122.820 -0.056 0.000 2.330 100 A HA 0.708 5.029 4.320 0.001 0.000 0.313 100 A C -0.913 176.616 177.584 -0.092 0.000 1.124 100 A CA -0.475 51.495 52.037 -0.111 0.000 0.774 100 A CB 1.175 20.108 19.000 -0.112 0.000 1.198 100 A HN 1.619 nan 8.150 nan 0.000 0.465 101 V N 2.677 122.491 119.914 -0.168 0.000 2.398 101 V HA 0.452 4.572 4.120 0.001 0.000 0.286 101 V C -0.992 174.989 176.094 -0.188 0.000 1.026 101 V CA -0.258 62.026 62.300 -0.027 0.000 0.868 101 V CB 0.807 32.646 31.823 0.028 0.000 0.982 101 V HN 0.689 nan 8.190 nan 0.000 0.443 102 F N 3.607 123.598 119.950 0.069 0.000 2.415 102 F HA 0.420 4.948 4.527 0.001 0.000 0.348 102 F C 0.489 176.265 175.800 -0.040 0.000 1.119 102 F CA -0.419 57.595 58.000 0.022 0.000 1.069 102 F CB 0.830 39.830 39.000 0.001 0.000 1.124 102 F HN 0.502 nan 8.300 nan 0.000 0.472 103 H N 5.434 124.517 119.070 0.022 0.000 2.691 103 H HA 0.216 4.773 4.556 0.001 0.000 0.281 103 H C -0.096 175.178 175.328 -0.090 0.000 1.121 103 H CA -0.385 55.645 56.048 -0.031 0.000 1.254 103 H CB 0.115 29.892 29.762 0.026 0.000 1.390 103 H HN 0.661 nan 8.280 nan 0.000 0.491 104 N N 2.342 120.986 118.700 -0.095 0.000 2.707 104 N HA -0.227 4.514 4.740 0.001 0.000 0.253 104 N C -0.579 175.030 175.510 0.165 0.000 0.998 104 N CA 1.199 54.266 53.050 0.028 0.000 0.751 104 N CB -0.809 37.573 38.487 -0.174 0.000 0.920 104 N HN 0.577 nan 8.380 nan 0.000 0.539 105 S N -1.117 114.737 115.700 0.257 0.000 2.607 105 S HA 0.676 5.147 4.470 0.001 0.000 0.303 105 S C 0.501 175.497 174.600 0.661 0.000 1.086 105 S CA -0.505 57.989 58.200 0.490 0.000 0.995 105 S CB 1.740 65.187 63.200 0.413 0.000 1.084 105 S HN 0.267 nan 8.310 nan 0.000 0.507 106 V N 2.234 122.582 119.914 0.724 0.000 2.872 106 V HA 0.481 4.602 4.120 0.001 0.000 0.307 106 V C -0.183 176.163 176.094 0.420 0.000 1.072 106 V CA -0.377 62.254 62.300 0.552 0.000 1.148 106 V CB 0.358 32.458 31.823 0.462 0.000 0.954 106 V HN 0.717 nan 8.190 nan 0.000 0.490 107 L N 6.180 127.548 121.223 0.241 0.000 2.433 107 L HA 0.674 5.014 4.340 0.001 0.000 0.256 107 L C -2.479 174.435 176.870 0.073 0.000 1.063 107 L CA -1.844 53.031 54.840 0.058 0.000 0.922 107 L CB 0.900 42.914 42.059 -0.075 0.000 1.238 107 L HN 0.559 nan 8.230 nan 0.000 0.466 108 P HA 0.241 nan 4.420 nan 0.000 0.271 108 P C -1.268 175.997 177.300 -0.058 0.000 1.233 108 P CA -0.005 63.114 63.100 0.033 0.000 0.789 108 P CB 0.619 32.219 31.700 -0.166 0.000 0.951 109 D N -1.880 118.439 120.400 -0.136 0.000 2.727 109 D HA 0.335 4.975 4.640 0.001 0.000 0.264 109 D C 0.331 176.552 176.300 -0.131 0.000 1.101 109 D CA -0.444 53.194 54.000 -0.604 0.000 1.122 109 D CB -0.233 40.192 40.800 -0.626 0.000 1.390 109 D HN 0.339 nan 8.370 nan 0.000 0.606 110 T N -4.107 110.356 114.554 -0.152 0.000 3.003 110 T HA 0.174 4.524 4.350 0.001 0.000 0.261 110 T C 0.688 175.444 174.700 0.094 0.000 1.003 110 T CA -0.185 61.974 62.100 0.098 0.000 0.917 110 T CB 0.111 69.081 68.868 0.170 0.000 1.084 110 T HN 0.286 nan 8.240 nan 0.000 0.522 111 E N 1.050 121.213 120.200 -0.061 0.000 2.318 111 E HA 0.141 4.492 4.350 0.001 0.000 0.193 111 E C -0.036 176.358 176.600 -0.344 0.000 0.998 111 E CA 0.639 56.929 56.400 -0.183 0.000 0.859 111 E CB 0.174 29.662 29.700 -0.354 0.000 0.812 111 E HN 0.713 nan 8.360 nan 0.000 0.492 112 H N -0.881 118.013 119.070 -0.293 0.000 2.737 112 H HA 0.270 4.827 4.556 0.001 0.000 0.358 112 H C 0.340 174.990 175.328 -1.131 0.000 1.187 112 H CA -1.037 54.672 56.048 -0.566 0.000 1.221 112 H CB 0.835 30.002 29.762 -0.992 0.000 1.799 112 H HN 0.070 nan 8.280 nan 0.000 0.568 113 C N 0.662 119.375 119.300 -0.978 0.000 2.703 113 C HA 0.095 4.556 4.460 0.001 0.000 0.411 113 C C -1.180 173.504 174.990 -0.510 0.000 1.290 113 C CA -1.043 57.327 59.018 -1.081 0.000 2.054 113 C CB 0.402 27.933 27.740 -0.348 0.000 2.732 113 C HN 0.663 nan 8.230 nan 0.000 0.650 114 P HA -0.110 nan 4.420 nan 0.000 0.221 114 P C 1.647 178.936 177.300 -0.020 0.000 1.145 114 P CA 2.330 65.279 63.100 -0.252 0.000 0.795 114 P CB -0.105 31.298 31.700 -0.495 0.000 0.775 115 S N -3.093 112.595 115.700 -0.019 0.000 2.558 115 S HA -0.088 4.383 4.470 0.001 0.000 0.217 115 S C 1.811 176.473 174.600 0.102 0.000 0.975 115 S CA -0.240 57.988 58.200 0.045 0.000 0.912 115 S CB -1.334 61.884 63.200 0.031 0.000 0.776 115 S HN 0.018 nan 8.310 nan 0.000 0.526 116 Y N 3.754 124.044 120.300 -0.017 0.000 2.030 116 Y HA -0.319 4.232 4.550 0.001 0.000 0.272 116 Y C 2.449 178.420 175.900 0.119 0.000 1.185 116 Y CA 2.373 60.488 58.100 0.024 0.000 1.120 116 Y CB -0.896 37.561 38.460 -0.006 0.000 0.955 116 Y HN 0.274 nan 8.280 nan 0.000 0.495 117 V N -2.853 117.156 119.914 0.158 0.000 2.667 117 V HA -0.132 3.989 4.120 0.001 0.000 0.252 117 V C 2.040 178.226 176.094 0.154 0.000 1.065 117 V CA 1.511 63.946 62.300 0.224 0.000 1.083 117 V CB -1.274 30.762 31.823 0.355 0.000 0.692 117 V HN 0.255 nan 8.190 nan 0.000 0.468 118 V N 1.145 121.108 119.914 0.081 0.000 2.453 118 V HA -0.140 3.980 4.120 0.001 0.000 0.247 118 V C 2.540 178.594 176.094 -0.067 0.000 1.048 118 V CA 2.239 64.552 62.300 0.022 0.000 1.049 118 V CB -0.773 31.086 31.823 0.059 0.000 0.672 118 V HN 0.513 nan 8.190 nan 0.000 0.457 119 D N 0.214 120.567 120.400 -0.077 0.000 2.144 119 D HA -0.182 4.459 4.640 0.001 0.000 0.199 119 D C 2.139 178.310 176.300 -0.215 0.000 0.984 119 D CA 1.285 55.212 54.000 -0.120 0.000 0.834 119 D CB -0.104 40.643 40.800 -0.088 0.000 0.955 119 D HN 0.308 nan 8.370 nan 0.000 0.465 120 K N 0.944 121.152 120.400 -0.320 0.000 2.057 120 K HA -0.090 4.231 4.320 0.001 0.000 0.206 120 K C 1.991 178.340 176.600 -0.418 0.000 1.050 120 K CA 0.431 56.420 56.287 -0.497 0.000 0.935 120 K CB -0.577 31.347 32.500 -0.960 0.000 0.715 120 K HN 0.048 nan 8.250 nan 0.000 0.439 121 L N 0.230 121.170 121.223 -0.472 0.000 2.042 121 L HA -0.108 4.233 4.340 0.001 0.000 0.210 121 L C 1.836 178.510 176.870 -0.327 0.000 1.076 121 L CA 1.824 56.160 54.840 -0.839 0.000 0.749 121 L CB -0.488 41.017 42.059 -0.924 0.000 0.893 121 L HN 0.225 nan 8.230 nan 0.000 0.432 122 M N -0.768 118.741 119.600 -0.152 0.000 2.374 122 M HA -0.137 4.344 4.480 0.001 0.000 0.264 122 M C 2.104 178.375 176.300 -0.049 0.000 1.067 122 M CA 1.255 56.550 55.300 -0.009 0.000 1.103 122 M CB -1.077 31.493 32.600 -0.051 0.000 1.402 122 M HN 0.422 nan 8.290 nan 0.000 0.444 123 E N -0.369 119.749 120.200 -0.136 0.000 2.076 123 E HA -0.088 4.263 4.350 0.001 0.000 0.190 123 E C 2.137 178.671 176.600 -0.111 0.000 0.979 123 E CA 0.919 57.239 56.400 -0.134 0.000 0.807 123 E CB 0.145 29.729 29.700 -0.193 0.000 0.761 123 E HN 0.237 nan 8.360 nan 0.000 0.454 124 V N 0.360 120.192 119.914 -0.137 0.000 2.453 124 V HA -0.137 3.983 4.120 0.001 0.000 0.247 124 V C 0.680 176.795 176.094 0.036 0.000 1.048 124 V CA 1.090 63.347 62.300 -0.071 0.000 1.049 124 V CB -0.070 31.696 31.823 -0.096 0.000 0.672 124 V HN 0.142 nan 8.190 nan 0.000 0.457 125 F N 2.343 122.218 119.950 -0.126 0.000 2.686 125 F HA 0.459 4.987 4.527 0.002 0.000 0.365 125 F C -1.787 174.081 175.800 0.114 0.000 1.196 125 F CA -2.194 55.768 58.000 -0.064 0.000 1.198 125 F CB 1.659 40.553 39.000 -0.176 0.000 1.454 125 F HN -0.017 nan 8.300 nan 0.000 0.539 126 P HA -0.027 nan 4.420 nan 0.000 0.230 126 P C -0.106 177.252 177.300 0.096 0.000 1.168 126 P CA 0.668 63.796 63.100 0.047 0.000 0.793 126 P CB 0.439 32.115 31.700 -0.040 0.000 0.851 127 D N -0.194 120.117 120.400 -0.148 0.000 2.443 127 D HA 0.100 4.741 4.640 0.001 0.000 0.221 127 D C -0.493 175.810 176.300 0.004 0.000 1.097 127 D CA -0.625 53.338 54.000 -0.062 0.000 0.865 127 D CB -0.029 40.663 40.800 -0.180 0.000 1.034 127 D HN -0.108 nan 8.370 nan 0.000 0.511 128 W N 4.692 126.014 121.300 0.036 0.000 3.364 128 W HA 0.224 4.884 4.660 0.001 0.000 0.397 128 W C 1.408 178.011 176.519 0.139 0.000 1.107 128 W CA -0.584 56.887 57.345 0.209 0.000 1.892 128 W CB -0.505 29.127 29.460 0.286 0.000 1.027 128 W HN 0.437 nan 8.180 nan 0.000 0.761 129 K N 0.308 120.843 120.400 0.225 0.000 1.673 129 K HA -0.328 3.993 4.320 0.001 0.000 0.127 129 K C 0.899 177.578 176.600 0.131 0.000 1.035 129 K CA 2.193 58.566 56.287 0.144 0.000 0.314 129 K CB -1.451 31.127 32.500 0.131 0.000 0.670 129 K HN 0.193 nan 8.250 nan 0.000 0.842 130 D N 1.492 121.957 120.400 0.108 0.000 2.324 130 D HA 0.012 4.653 4.640 0.001 0.000 0.235 130 D C -0.019 176.288 176.300 0.012 0.000 1.095 130 D CA 0.417 54.450 54.000 0.054 0.000 0.871 130 D CB -0.425 40.399 40.800 0.040 0.000 0.906 130 D HN 0.233 nan 8.370 nan 0.000 0.522 131 T N 1.226 115.807 114.554 0.045 0.000 2.928 131 T HA 0.263 4.613 4.350 0.001 0.000 0.305 131 T C 0.551 175.055 174.700 -0.327 0.000 1.035 131 T CA 0.160 62.213 62.100 -0.078 0.000 1.145 131 T CB 0.878 69.765 68.868 0.032 0.000 0.963 131 T HN 0.363 nan 8.240 nan 0.000 0.545 132 T N 1.120 115.458 114.554 -0.359 0.000 2.925 132 T HA 0.688 5.039 4.350 0.001 0.000 0.285 132 T C -1.067 173.348 174.700 -0.473 0.000 1.021 132 T CA -0.803 61.102 62.100 -0.324 0.000 1.042 132 T CB 0.783 69.583 68.868 -0.113 0.000 1.037 132 T HN 0.436 nan 8.240 nan 0.000 0.481 133 Y N 0.741 121.095 120.300 0.090 0.000 2.562 133 Y HA 0.756 5.307 4.550 0.001 0.000 0.343 133 Y C -0.329 175.685 175.900 0.190 0.000 1.025 133 Y CA -1.510 56.624 58.100 0.057 0.000 1.082 133 Y CB 1.876 40.295 38.460 -0.068 0.000 1.264 133 Y HN 0.919 nan 8.280 nan 0.000 0.478 134 F N -1.887 118.153 119.950 0.151 0.000 2.711 134 F HA 0.858 5.386 4.527 0.001 0.000 0.313 134 F C -1.039 174.819 175.800 0.096 0.000 1.141 134 F CA -1.249 56.808 58.000 0.096 0.000 0.941 134 F CB 1.364 40.408 39.000 0.073 0.000 1.349 134 F HN 0.410 nan 8.300 nan 0.000 0.464 135 T N -0.423 114.253 114.554 0.203 0.000 2.900 135 T HA 0.798 5.149 4.350 0.001 0.000 0.295 135 T C -1.484 173.373 174.700 0.262 0.000 1.044 135 T CA -0.648 61.484 62.100 0.053 0.000 0.995 135 T CB 1.903 70.765 68.868 -0.010 0.000 1.072 135 T HN 1.337 nan 8.240 nan 0.000 0.473 136 Y N -1.412 118.923 120.300 0.058 0.000 2.597 136 Y HA 0.793 5.343 4.550 0.001 0.000 0.340 136 Y C -0.937 174.999 175.900 0.060 0.000 1.097 136 Y CA -1.240 56.920 58.100 0.100 0.000 1.037 136 Y CB 1.084 39.642 38.460 0.164 0.000 1.305 136 Y HN 0.664 nan 8.280 nan 0.000 0.463 137 T N 2.676 117.341 114.554 0.185 0.000 2.797 137 T HA 0.578 4.929 4.350 0.001 0.000 0.279 137 T C -1.241 173.566 174.700 0.178 0.000 0.991 137 T CA -0.705 61.440 62.100 0.075 0.000 0.979 137 T CB 1.157 70.064 68.868 0.065 0.000 0.943 137 T HN 0.613 nan 8.240 nan 0.000 0.444 138 K N 2.428 122.897 120.400 0.114 0.000 2.535 138 K HA 0.393 4.713 4.320 0.001 0.000 0.250 138 K C -0.993 175.663 176.600 0.094 0.000 0.948 138 K CA -0.454 55.931 56.287 0.163 0.000 0.796 138 K CB 0.741 33.410 32.500 0.281 0.000 1.216 138 K HN 0.486 nan 8.250 nan 0.000 0.432 139 D N 3.783 124.232 120.400 0.081 0.000 2.689 139 D HA -0.182 4.459 4.640 0.001 0.000 0.237 139 D C 0.582 176.906 176.300 0.040 0.000 1.148 139 D CA 1.936 55.970 54.000 0.056 0.000 0.656 139 D CB -1.194 39.638 40.800 0.055 0.000 1.050 139 D HN 1.094 nan 8.370 nan 0.000 0.426 140 G N -0.969 107.853 108.800 0.037 0.000 2.168 140 G HA2 -0.357 3.604 3.960 0.001 0.000 0.263 140 G HA3 -0.357 3.604 3.960 0.001 0.000 0.263 140 G C 0.211 175.117 174.900 0.010 0.000 0.977 140 G CA 0.809 45.922 45.100 0.023 0.000 0.659 140 G HN 0.376 nan 8.290 nan 0.000 0.533 141 K N 0.404 120.807 120.400 0.005 0.000 2.316 141 K HA 0.449 4.770 4.320 0.001 0.000 0.251 141 K C -0.276 176.285 176.600 -0.066 0.000 0.934 141 K CA -0.800 55.475 56.287 -0.019 0.000 0.802 141 K CB 2.022 34.519 32.500 -0.006 0.000 1.171 141 K HN 0.395 nan 8.250 nan 0.000 0.426 142 E N 3.719 123.868 120.200 -0.085 0.000 2.152 142 E HA 0.218 4.569 4.350 0.001 0.000 0.285 142 E C -0.694 175.770 176.600 -0.226 0.000 1.043 142 E CA -0.288 56.026 56.400 -0.142 0.000 0.839 142 E CB 0.480 30.121 29.700 -0.099 0.000 1.069 142 E HN 0.406 nan 8.360 nan 0.000 0.399 143 I N 3.553 123.864 120.570 -0.433 0.000 2.412 143 I HA 0.177 4.348 4.170 0.001 0.000 0.296 143 I C -0.008 175.771 176.117 -0.564 0.000 0.987 143 I CA -0.708 60.266 61.300 -0.543 0.000 1.180 143 I CB 2.093 39.589 38.000 -0.841 0.000 1.340 143 I HN 0.403 nan 8.210 nan 0.000 0.455 144 T N 4.727 119.023 114.554 -0.430 0.000 2.733 144 T HA 0.409 4.760 4.350 0.001 0.000 0.294 144 T C 0.355 174.749 174.700 -0.510 0.000 0.956 144 T CA -0.503 61.351 62.100 -0.410 0.000 0.987 144 T CB 1.028 69.700 68.868 -0.326 0.000 0.920 144 T HN 0.802 nan 8.240 nan 0.000 0.470 145 G N 2.443 110.757 108.800 -0.809 0.000 2.462 145 G HA2 0.788 4.749 3.960 0.001 0.000 0.319 145 G HA3 0.788 4.749 3.960 0.001 0.000 0.319 145 G C -0.829 173.636 174.900 -0.724 0.000 1.171 145 G CA -0.867 43.601 45.100 -1.055 0.000 0.920 145 G HN 0.863 nan 8.290 nan 0.000 0.499 146 L N -2.018 119.071 121.223 -0.224 0.000 2.469 146 L HA 0.881 5.222 4.340 0.001 0.000 0.256 146 L C -1.154 175.802 176.870 0.144 0.000 1.006 146 L CA -1.229 53.605 54.840 -0.010 0.000 0.832 146 L CB 2.581 44.604 42.059 -0.059 0.000 1.421 146 L HN 0.491 nan 8.230 nan 0.000 0.410 147 K N 2.832 123.269 120.400 0.062 0.000 2.579 147 K HA 0.538 4.859 4.320 0.001 0.000 0.250 147 K C -1.144 175.478 176.600 0.037 0.000 0.952 147 K CA -0.662 55.669 56.287 0.073 0.000 0.857 147 K CB 1.524 34.042 32.500 0.029 0.000 1.123 147 K HN 0.759 nan 8.250 nan 0.000 0.433 148 L N 3.253 124.560 121.223 0.140 0.000 2.601 148 L HA 0.055 4.396 4.340 0.001 0.000 0.277 148 L C 1.146 178.121 176.870 0.174 0.000 1.219 148 L CA 0.047 55.018 54.840 0.218 0.000 0.915 148 L CB 0.131 42.378 42.059 0.313 0.000 1.160 148 L HN 0.757 nan 8.230 nan 0.000 0.494 149 G N 2.034 110.931 108.800 0.161 0.000 2.483 149 G HA2 0.143 4.104 3.960 0.001 0.000 0.248 149 G HA3 0.143 4.104 3.960 0.001 0.000 0.248 149 G C 0.572 175.659 174.900 0.312 0.000 1.248 149 G CA -0.518 44.651 45.100 0.115 0.000 0.838 149 G HN 0.495 nan 8.290 nan 0.000 0.566 150 F N 0.846 120.850 119.950 0.089 0.000 2.234 150 F HA -0.034 4.493 4.527 0.001 0.000 0.299 150 F C 2.945 178.868 175.800 0.204 0.000 1.087 150 F CA 1.335 59.416 58.000 0.135 0.000 1.340 150 F CB -1.013 38.039 39.000 0.087 0.000 1.031 150 F HN 0.377 nan 8.300 nan 0.000 0.500 151 T N 0.606 115.354 114.554 0.323 0.000 2.812 151 T HA -0.125 4.225 4.350 0.001 0.000 0.264 151 T C 2.127 176.937 174.700 0.182 0.000 1.042 151 T CA 0.852 63.075 62.100 0.205 0.000 1.140 151 T CB -0.539 68.413 68.868 0.140 0.000 0.870 151 T HN 0.127 nan 8.240 nan 0.000 0.445 152 L N 1.047 122.395 121.223 0.208 0.000 2.046 152 L HA 0.030 4.371 4.340 0.001 0.000 0.208 152 L C 2.126 179.123 176.870 0.212 0.000 1.077 152 L CA 1.571 56.527 54.840 0.194 0.000 0.747 152 L CB -0.661 41.530 42.059 0.220 0.000 0.896 152 L HN 0.228 nan 8.230 nan 0.000 0.432 153 L N -0.796 120.611 121.223 0.307 0.000 1.989 153 L HA -0.247 4.094 4.340 0.001 0.000 0.211 153 L C 2.809 179.894 176.870 0.359 0.000 1.071 153 L CA 1.692 56.778 54.840 0.411 0.000 0.749 153 L CB -0.554 41.752 42.059 0.412 0.000 0.890 153 L HN 0.292 nan 8.230 nan 0.000 0.431 154 R N 0.517 121.124 120.500 0.179 0.000 2.073 154 R HA -0.168 4.173 4.340 0.001 0.000 0.234 154 R C 2.038 178.280 176.300 -0.096 0.000 1.134 154 R CA 1.806 57.740 56.100 -0.278 0.000 0.952 154 R CB -0.202 29.810 30.300 -0.479 0.000 0.850 154 R HN 0.440 nan 8.270 nan 0.000 0.433 155 E N -1.276 118.925 120.200 0.001 0.000 2.140 155 E HA 0.011 4.362 4.350 0.001 0.000 0.191 155 E C 1.239 177.857 176.600 0.031 0.000 0.973 155 E CA 1.162 57.570 56.400 0.014 0.000 0.829 155 E CB 0.127 29.846 29.700 0.033 0.000 0.781 155 E HN 0.445 nan 8.360 nan 0.000 0.466 156 N N -0.473 118.251 118.700 0.040 0.000 2.407 156 N HA 0.054 4.795 4.740 0.001 0.000 0.182 156 N C 1.093 176.543 175.510 -0.100 0.000 1.079 156 N CA 0.237 53.264 53.050 -0.039 0.000 0.882 156 N CB 0.444 38.881 38.487 -0.083 0.000 1.106 156 N HN -0.048 nan 8.380 nan 0.000 0.461 157 L N -1.068 120.163 121.223 0.013 0.000 2.349 157 L HA 0.206 4.547 4.340 0.001 0.000 0.200 157 L C 0.182 177.021 176.870 -0.052 0.000 1.064 157 L CA 1.041 55.881 54.840 -0.001 0.000 0.821 157 L CB -0.265 41.892 42.059 0.163 0.000 1.027 157 L HN 0.128 nan 8.230 nan 0.000 0.476 158 Y N -0.528 119.819 120.300 0.079 0.000 2.751 158 Y HA 0.179 4.730 4.550 0.001 0.000 0.289 158 Y C 1.904 177.805 175.900 0.001 0.000 1.110 158 Y CA -0.428 57.717 58.100 0.076 0.000 1.251 158 Y CB -0.939 37.621 38.460 0.167 0.000 1.178 158 Y HN 0.027 nan 8.280 nan 0.000 0.540 159 T N 0.251 114.853 114.554 0.079 0.000 2.635 159 T HA -0.269 4.082 4.350 0.001 0.000 0.265 159 T C 1.420 176.128 174.700 0.013 0.000 1.058 159 T CA 1.819 63.933 62.100 0.023 0.000 1.162 159 T CB -0.243 68.630 68.868 0.008 0.000 0.859 159 T HN 0.385 nan 8.240 nan 0.000 0.449 160 L N 0.154 121.390 121.223 0.022 0.000 2.910 160 L HA 0.287 4.628 4.340 0.001 0.000 0.252 160 L C 0.212 177.106 176.870 0.040 0.000 1.195 160 L CA -0.663 54.187 54.840 0.017 0.000 1.003 160 L CB 0.167 42.228 42.059 0.003 0.000 1.328 160 L HN 0.261 nan 8.230 nan 0.000 0.540 161 C N 0.974 120.326 119.300 0.088 0.000 2.604 161 C HA 0.497 4.958 4.460 0.001 0.000 0.396 161 C C 1.567 176.626 174.990 0.116 0.000 1.282 161 C CA -0.834 58.266 59.018 0.136 0.000 2.292 161 C CB 0.571 28.484 27.740 0.289 0.000 2.633 161 C HN 0.541 nan 8.230 nan 0.000 0.620 162 G N 2.685 111.552 108.800 0.111 0.000 2.614 162 G HA2 0.277 4.238 3.960 0.001 0.000 0.239 162 G HA3 0.277 4.238 3.960 0.001 0.000 0.239 162 G C -0.914 174.052 174.900 0.109 0.000 1.240 162 G CA -0.446 44.706 45.100 0.087 0.000 0.842 162 G HN 0.625 nan 8.290 nan 0.000 0.584 163 P HA -0.134 nan 4.420 nan 0.000 0.220 163 P C 1.373 178.721 177.300 0.079 0.000 1.148 163 P CA 1.315 64.477 63.100 0.103 0.000 0.803 163 P CB 0.226 31.963 31.700 0.061 0.000 0.782 164 E N 0.383 120.616 120.200 0.054 0.000 2.274 164 E HA -0.148 4.202 4.350 0.001 0.000 0.194 164 E C 1.421 178.037 176.600 0.026 0.000 0.996 164 E CA 0.969 57.380 56.400 0.018 0.000 0.840 164 E CB -0.453 29.262 29.700 0.026 0.000 0.772 164 E HN 0.221 nan 8.360 nan 0.000 0.491 165 E N 0.351 120.614 120.200 0.105 0.000 2.102 165 E HA -0.086 4.264 4.350 0.001 0.000 0.190 165 E C 1.873 178.516 176.600 0.071 0.000 0.971 165 E CA 0.607 57.112 56.400 0.175 0.000 0.821 165 E CB -0.586 29.291 29.700 0.294 0.000 0.777 165 E HN 0.339 nan 8.360 nan 0.000 0.460 166 Y N 2.437 122.682 120.300 -0.091 0.000 2.224 166 Y HA -0.201 4.350 4.550 0.001 0.000 0.289 166 Y C 2.233 177.918 175.900 -0.360 0.000 1.146 166 Y CA 1.825 59.743 58.100 -0.303 0.000 1.182 166 Y CB -0.053 38.303 38.460 -0.172 0.000 0.983 166 Y HN -0.034 nan 8.280 nan 0.000 0.524 167 E N 0.375 120.352 120.200 -0.371 0.000 2.077 167 E HA -0.181 4.170 4.350 0.001 0.000 0.193 167 E C 2.156 178.446 176.600 -0.516 0.000 0.989 167 E CA 1.745 57.855 56.400 -0.483 0.000 0.800 167 E CB -0.595 28.945 29.700 -0.267 0.000 0.746 167 E HN 0.598 nan 8.360 nan 0.000 0.452 168 L N -0.253 120.724 121.223 -0.411 0.000 2.079 168 L HA -0.210 4.131 4.340 0.001 0.000 0.210 168 L C 2.459 178.889 176.870 -0.734 0.000 1.081 168 L CA 1.216 55.746 54.840 -0.516 0.000 0.752 168 L CB -0.570 41.266 42.059 -0.372 0.000 0.896 168 L HN 0.218 nan 8.230 nan 0.000 0.433 169 A N -0.013 122.434 122.820 -0.621 0.000 1.902 169 A HA -0.210 4.111 4.320 0.001 0.000 0.217 169 A C 2.324 179.548 177.584 -0.600 0.000 1.181 169 A CA 1.606 53.303 52.037 -0.566 0.000 0.623 169 A CB -0.327 18.189 19.000 -0.807 0.000 0.818 169 A HN 0.316 nan 8.150 nan 0.000 0.443 170 K N -0.958 118.943 120.400 -0.831 0.000 2.097 170 K HA -0.050 4.271 4.320 0.001 0.000 0.205 170 K C 2.004 178.284 176.600 -0.533 0.000 1.050 170 K CA 1.611 57.331 56.287 -0.945 0.000 0.938 170 K CB -0.270 31.377 32.500 -1.421 0.000 0.718 170 K HN 0.539 nan 8.250 nan 0.000 0.442 171 M N 0.169 119.459 119.600 -0.516 0.000 2.236 171 M HA -0.051 4.430 4.480 0.001 0.000 0.266 171 M C 1.797 177.865 176.300 -0.387 0.000 1.070 171 M CA 1.322 56.390 55.300 -0.387 0.000 1.137 171 M CB 0.097 32.462 32.600 -0.391 0.000 1.378 171 M HN 0.051 nan 8.290 nan 0.000 0.426 172 L N -0.871 120.008 121.223 -0.573 0.000 2.609 172 L HA 0.131 4.472 4.340 0.001 0.000 0.230 172 L C 0.916 177.611 176.870 -0.292 0.000 1.087 172 L CA -0.221 54.255 54.840 -0.607 0.000 0.874 172 L CB -0.283 40.971 42.059 -1.341 0.000 1.114 172 L HN 0.225 nan 8.230 nan 0.000 0.488 173 T N -0.065 114.372 114.554 -0.194 0.000 2.928 173 T HA 0.286 4.637 4.350 0.001 0.000 0.305 173 T C 0.184 174.899 174.700 0.025 0.000 1.035 173 T CA -0.270 61.828 62.100 -0.004 0.000 1.145 173 T CB 1.041 69.898 68.868 -0.017 0.000 0.963 173 T HN 0.169 nan 8.240 nan 0.000 0.545 174 R N 1.210 121.754 120.500 0.074 0.000 2.919 174 R HA 0.468 4.808 4.340 0.001 0.000 0.260 174 R C -0.024 176.333 176.300 0.095 0.000 1.067 174 R CA -1.337 54.802 56.100 0.065 0.000 1.003 174 R CB 1.524 31.866 30.300 0.070 0.000 1.192 174 R HN 0.778 nan 8.270 nan 0.000 0.488 175 K N 0.200 120.650 120.400 0.084 0.000 2.382 175 K HA 0.404 4.725 4.320 0.001 0.000 0.275 175 K C -0.065 176.629 176.600 0.156 0.000 1.009 175 K CA -0.316 56.067 56.287 0.160 0.000 0.970 175 K CB 0.782 33.385 32.500 0.171 0.000 0.934 175 K HN 0.692 nan 8.250 nan 0.000 0.479 176 G N -0.009 108.870 108.800 0.132 0.000 2.947 176 G HA2 0.507 4.468 3.960 0.001 0.000 0.293 176 G HA3 0.507 4.468 3.960 0.001 0.000 0.293 176 G C -1.482 173.314 174.900 -0.173 0.000 1.243 176 G CA -0.683 44.413 45.100 -0.006 0.000 0.802 176 G HN 0.643 nan 8.290 nan 0.000 0.560 177 S N -1.952 113.503 115.700 -0.409 0.000 2.552 177 S HA 0.411 4.882 4.470 0.001 0.000 0.272 177 S C 0.030 174.262 174.600 -0.612 0.000 1.150 177 S CA -0.598 57.204 58.200 -0.662 0.000 0.849 177 S CB 1.300 63.786 63.200 -1.190 0.000 1.113 177 S HN 0.505 nan 8.310 nan 0.000 0.458 178 L N 2.506 123.526 121.223 -0.337 0.000 2.529 178 L HA 0.383 4.723 4.340 0.001 0.000 0.223 178 L C 0.012 177.054 176.870 0.287 0.000 1.113 178 L CA 0.205 55.096 54.840 0.083 0.000 0.861 178 L CB -0.347 41.751 42.059 0.064 0.000 1.012 178 L HN 0.866 nan 8.230 nan 0.000 0.461 179 F N 0.192 120.194 119.950 0.085 0.000 3.079 179 F HA -0.369 4.159 4.527 0.002 0.000 0.274 179 F C 1.835 177.700 175.800 0.109 0.000 0.940 179 F CA 0.989 59.046 58.000 0.096 0.000 0.932 179 F CB -2.066 37.052 39.000 0.197 0.000 0.891 179 F HN 0.252 nan 8.300 nan 0.000 0.722 180 Q N 1.739 121.620 119.800 0.136 0.000 2.061 180 Q HA -0.286 4.055 4.340 0.001 0.000 0.204 180 Q C 2.335 178.371 176.000 0.059 0.000 0.984 180 Q CA 2.203 58.055 55.803 0.082 0.000 0.846 180 Q CB -0.110 28.622 28.738 -0.011 0.000 0.902 180 Q HN 0.698 nan 8.270 nan 0.000 0.421 181 N N 0.335 119.050 118.700 0.026 0.000 2.309 181 N HA -0.155 4.586 4.740 0.001 0.000 0.182 181 N C 1.586 177.123 175.510 0.045 0.000 1.018 181 N CA 1.174 54.233 53.050 0.014 0.000 0.876 181 N CB -0.299 38.174 38.487 -0.023 0.000 0.972 181 N HN 0.322 nan 8.380 nan 0.000 0.434 182 I N 1.134 121.762 120.570 0.097 0.000 2.333 182 I HA -0.035 4.136 4.170 0.001 0.000 0.246 182 I C 2.430 178.599 176.117 0.086 0.000 1.106 182 I CA 0.383 61.746 61.300 0.104 0.000 1.411 182 I CB -1.018 37.083 38.000 0.168 0.000 1.082 182 I HN 0.070 nan 8.210 nan 0.000 0.420 183 L N 0.985 122.278 121.223 0.116 0.000 2.083 183 L HA -0.166 4.175 4.340 0.001 0.000 0.209 183 L C 2.765 179.633 176.870 -0.002 0.000 1.083 183 L CA 1.272 56.146 54.840 0.055 0.000 0.752 183 L CB -0.635 41.470 42.059 0.077 0.000 0.899 183 L HN 0.187 nan 8.230 nan 0.000 0.433 184 A N -0.198 122.635 122.820 0.021 0.000 2.019 184 A HA -0.187 4.133 4.320 0.001 0.000 0.219 184 A C 2.132 179.730 177.584 0.024 0.000 1.164 184 A CA 1.511 53.556 52.037 0.014 0.000 0.644 184 A CB -0.219 18.794 19.000 0.022 0.000 0.805 184 A HN 0.364 nan 8.150 nan 0.000 0.449 185 K N -1.075 119.340 120.400 0.025 0.000 2.358 185 K HA 0.115 4.436 4.320 0.001 0.000 0.197 185 K C 0.722 177.338 176.600 0.026 0.000 1.025 185 K CA -0.340 55.968 56.287 0.034 0.000 1.104 185 K CB 0.388 32.904 32.500 0.027 0.000 0.855 185 K HN 0.385 nan 8.250 nan 0.000 0.531 186 R N 2.391 122.889 120.500 -0.003 0.000 2.539 186 R HA 0.147 4.488 4.340 0.001 0.000 0.275 186 R C -2.548 173.739 176.300 -0.021 0.000 1.077 186 R CA -1.597 54.482 56.100 -0.036 0.000 1.097 186 R CB 0.380 30.621 30.300 -0.098 0.000 1.018 186 R HN -0.209 nan 8.270 nan 0.000 0.483 187 P HA -0.039 nan 4.420 nan 0.000 0.267 187 P C -0.724 176.595 177.300 0.032 0.000 1.200 187 P CA 0.147 63.274 63.100 0.044 0.000 0.772 187 P CB 0.235 31.934 31.700 -0.001 0.000 0.855 188 F N 1.416 121.246 119.950 -0.200 0.000 2.545 188 F HA 0.103 4.630 4.527 0.001 0.000 0.348 188 F C 1.025 176.696 175.800 -0.215 0.000 1.163 188 F CA 0.188 58.048 58.000 -0.232 0.000 1.331 188 F CB -0.588 38.349 39.000 -0.105 0.000 1.138 188 F HN 0.187 nan 8.300 nan 0.000 0.602 189 F N 0.402 120.430 119.950 0.131 0.000 2.506 189 F HA 0.212 4.740 4.527 0.001 0.000 0.351 189 F C 1.022 176.929 175.800 0.179 0.000 1.136 189 F CA -0.707 57.357 58.000 0.106 0.000 1.298 189 F CB 0.104 39.118 39.000 0.024 0.000 1.145 189 F HN 0.408 nan 8.300 nan 0.000 0.593 190 T N -0.592 114.179 114.554 0.362 0.000 2.913 190 T HA 0.295 4.646 4.350 0.001 0.000 0.287 190 T C 0.876 175.717 174.700 0.235 0.000 1.008 190 T CA -0.816 61.429 62.100 0.241 0.000 1.067 190 T CB 1.211 70.177 68.868 0.164 0.000 0.996 190 T HN 0.647 nan 8.240 nan 0.000 0.513 191 K N 0.630 121.124 120.400 0.157 0.000 2.167 191 K HA -0.021 4.300 4.320 0.001 0.000 0.203 191 K C 2.079 178.731 176.600 0.088 0.000 1.052 191 K CA 1.051 57.410 56.287 0.120 0.000 0.956 191 K CB 0.018 32.568 32.500 0.084 0.000 0.735 191 K HN 0.631 nan 8.250 nan 0.000 0.451 192 E N -0.037 120.212 120.200 0.081 0.000 2.152 192 E HA -0.070 4.281 4.350 0.001 0.000 0.192 192 E C 1.648 178.290 176.600 0.070 0.000 0.983 192 E CA 1.140 57.576 56.400 0.060 0.000 0.818 192 E CB -0.114 29.614 29.700 0.047 0.000 0.758 192 E HN 0.389 nan 8.360 nan 0.000 0.467 193 G N -0.351 108.514 108.800 0.109 0.000 2.549 193 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 193 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 193 G C 1.207 176.206 174.900 0.165 0.000 1.677 193 G CA 0.262 45.437 45.100 0.126 0.000 0.929 193 G HN 0.235 nan 8.290 nan 0.000 0.549 194 Y N 2.121 122.476 120.300 0.092 0.000 2.151 194 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 194 Y C 2.692 178.668 175.900 0.126 0.000 1.166 194 Y CA 1.927 60.078 58.100 0.086 0.000 1.163 194 Y CB -0.682 37.806 38.460 0.047 0.000 0.974 194 Y HN 0.158 nan 8.280 nan 0.000 0.511 195 G N -1.198 107.608 108.800 0.009 0.000 2.448 195 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 195 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 195 G C 1.765 176.618 174.900 -0.078 0.000 1.127 195 G CA 1.260 46.329 45.100 -0.052 0.000 0.766 195 G HN 0.561 nan 8.290 nan 0.000 0.552 196 S N 0.175 115.855 115.700 -0.033 0.000 2.496 196 S HA 0.159 4.630 4.470 0.001 0.000 0.224 196 S C 1.309 175.878 174.600 -0.052 0.000 0.996 196 S CA 0.024 58.206 58.200 -0.031 0.000 0.927 196 S CB -0.425 62.778 63.200 0.005 0.000 0.774 196 S HN 0.584 nan 8.310 nan 0.000 0.524 197 I N -0.674 119.857 120.570 -0.065 0.000 2.720 197 I HA 0.442 4.613 4.170 0.001 0.000 0.287 197 I C -0.162 175.885 176.117 -0.116 0.000 1.090 197 I CA -0.997 60.266 61.300 -0.062 0.000 1.384 197 I CB 0.609 38.605 38.000 -0.007 0.000 1.420 197 I HN -0.221 nan 8.210 nan 0.000 0.575 198 K N 4.873 125.176 120.400 -0.161 0.000 2.350 198 K HA 0.298 4.619 4.320 0.001 0.000 0.279 198 K C -0.745 175.745 176.600 -0.182 0.000 1.027 198 K CA -0.006 56.111 56.287 -0.283 0.000 0.969 198 K CB 0.735 32.841 32.500 -0.655 0.000 0.954 198 K HN 0.620 nan 8.250 nan 0.000 0.474 199 K N 3.079 123.415 120.400 -0.106 0.000 2.463 199 K HA 0.417 4.738 4.320 0.001 0.000 0.255 199 K C -0.604 176.089 176.600 0.156 0.000 0.942 199 K CA -0.729 55.639 56.287 0.134 0.000 0.814 199 K CB 1.264 33.831 32.500 0.111 0.000 1.122 199 K HN 0.265 nan 8.250 nan 0.000 0.425 200 I N 2.808 123.561 120.570 0.305 0.000 2.362 200 I HA 0.207 4.377 4.170 0.001 0.000 0.289 200 I C -0.897 175.511 176.117 0.485 0.000 0.994 200 I CA -0.637 60.874 61.300 0.352 0.000 1.158 200 I CB 0.742 38.950 38.000 0.348 0.000 1.315 200 I HN 0.482 nan 8.210 nan 0.000 0.451 201 Y N 6.727 127.203 120.300 0.294 0.000 2.342 201 Y HA 0.665 5.216 4.550 0.001 0.000 0.338 201 Y C -0.689 175.429 175.900 0.364 0.000 0.965 201 Y CA -0.610 57.660 58.100 0.283 0.000 1.159 201 Y CB 1.032 39.535 38.460 0.072 0.000 1.157 201 Y HN 0.311 nan 8.280 nan 0.000 0.486 202 V N 7.348 127.343 119.914 0.135 0.000 2.459 202 V HA 0.472 4.592 4.120 0.001 0.000 0.295 202 V C -0.717 175.468 176.094 0.151 0.000 1.029 202 V CA -0.708 61.717 62.300 0.208 0.000 0.874 202 V CB 1.004 32.867 31.823 0.067 0.000 0.985 202 V HN 0.840 nan 8.190 nan 0.000 0.438 203 W N 2.667 123.957 121.300 -0.017 0.000 2.937 203 W HA 0.704 5.365 4.660 0.001 0.000 0.360 203 W C -1.539 174.995 176.519 0.025 0.000 1.215 203 W CA -0.880 56.459 57.345 -0.010 0.000 1.183 203 W CB 1.338 30.902 29.460 0.173 0.000 1.458 203 W HN 0.607 nan 8.180 nan 0.000 0.574 204 T N 0.638 115.085 114.554 -0.179 0.000 2.893 204 T HA 0.284 4.635 4.350 0.001 0.000 0.293 204 T C 0.148 174.650 174.700 -0.330 0.000 1.027 204 T CA 0.025 61.863 62.100 -0.436 0.000 0.988 204 T CB 1.193 69.935 68.868 -0.209 0.000 1.043 204 T HN 0.420 nan 8.240 nan 0.000 0.461 205 D N 2.630 122.720 120.400 -0.515 0.000 2.363 205 D HA 0.004 4.645 4.640 0.001 0.000 0.226 205 D C 1.109 177.424 176.300 0.026 0.000 1.020 205 D CA 0.551 54.475 54.000 -0.127 0.000 0.892 205 D CB 0.124 40.844 40.800 -0.133 0.000 0.900 205 D HN 0.604 nan 8.370 nan 0.000 0.531 206 Q N -0.093 119.694 119.800 -0.021 0.000 2.246 206 Q HA 0.032 4.373 4.340 0.001 0.000 0.202 206 Q C -0.160 175.866 176.000 0.043 0.000 0.883 206 Q CA -0.274 55.535 55.803 0.010 0.000 0.952 206 Q CB 0.431 29.154 28.738 -0.025 0.000 1.078 206 Q HN 0.270 nan 8.270 nan 0.000 0.493 207 D N 1.457 121.916 120.400 0.097 0.000 2.401 207 D HA -0.059 4.582 4.640 0.001 0.000 0.254 207 D C 0.461 176.807 176.300 0.077 0.000 1.192 207 D CA 0.438 54.511 54.000 0.120 0.000 0.885 207 D CB 0.956 41.912 40.800 0.260 0.000 1.147 207 D HN 0.052 nan 8.370 nan 0.000 0.478 208 E N 3.429 123.626 120.200 -0.005 0.000 2.489 208 E HA 0.034 4.384 4.350 0.001 0.000 0.193 208 E C 1.048 177.535 176.600 -0.188 0.000 1.057 208 E CA 0.005 56.386 56.400 -0.032 0.000 0.866 208 E CB 0.838 30.531 29.700 -0.013 0.000 0.916 208 E HN 0.633 nan 8.360 nan 0.000 0.500 209 I N -1.699 118.652 120.570 -0.365 0.000 4.046 209 I HA 0.065 4.236 4.170 0.001 0.000 0.285 209 I C -0.260 175.643 176.117 -0.357 0.000 1.183 209 I CA 0.073 60.856 61.300 -0.863 0.000 1.337 209 I CB 0.680 38.001 38.000 -1.132 0.000 1.478 209 I HN -0.233 nan 8.210 nan 0.000 0.452 210 F N 4.390 124.131 119.950 -0.348 0.000 2.541 210 F HA 0.383 4.911 4.527 0.001 0.000 0.351 210 F C 0.276 176.194 175.800 0.196 0.000 1.209 210 F CA -1.055 56.966 58.000 0.035 0.000 1.277 210 F CB -0.592 38.579 39.000 0.285 0.000 1.632 210 F HN -0.069 nan 8.300 nan 0.000 0.619 211 L N 3.475 124.858 121.223 0.267 0.000 2.492 211 L HA -0.020 4.321 4.340 0.001 0.000 0.280 211 L C -0.902 176.165 176.870 0.329 0.000 1.240 211 L CA -1.289 53.710 54.840 0.264 0.000 0.831 211 L CB 0.062 42.241 42.059 0.200 0.000 1.100 211 L HN 0.189 nan 8.230 nan 0.000 0.505 212 P HA -0.226 nan 4.420 nan 0.000 0.216 212 P C 1.356 178.767 177.300 0.184 0.000 1.154 212 P CA 1.247 64.556 63.100 0.348 0.000 0.865 212 P CB 0.146 32.054 31.700 0.346 0.000 0.789 213 E N -1.716 118.589 120.200 0.175 0.000 2.085 213 E HA -0.231 4.120 4.350 0.001 0.000 0.194 213 E C 1.801 178.496 176.600 0.159 0.000 0.994 213 E CA 1.002 57.482 56.400 0.134 0.000 0.801 213 E CB -0.454 29.309 29.700 0.104 0.000 0.743 213 E HN 0.138 nan 8.360 nan 0.000 0.453 214 F N 1.553 121.517 119.950 0.022 0.000 2.098 214 F HA -0.111 4.417 4.527 0.001 0.000 0.294 214 F C 2.290 178.142 175.800 0.086 0.000 1.107 214 F CA 1.492 59.494 58.000 0.003 0.000 1.234 214 F CB -0.312 38.632 39.000 -0.093 0.000 1.002 214 F HN -0.018 nan 8.300 nan 0.000 0.472 215 Q N 0.252 119.986 119.800 -0.110 0.000 2.084 215 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 215 Q C 2.379 178.033 176.000 -0.577 0.000 0.978 215 Q CA 1.810 57.413 55.803 -0.332 0.000 0.844 215 Q CB -0.418 28.240 28.738 -0.134 0.000 0.898 215 Q HN 0.463 nan 8.270 nan 0.000 0.426 216 L N -0.877 120.074 121.223 -0.453 0.000 2.201 216 L HA -0.144 4.197 4.340 0.001 0.000 0.212 216 L C 2.190 178.905 176.870 -0.259 0.000 1.105 216 L CA 0.819 55.417 54.840 -0.403 0.000 0.775 216 L CB -0.391 41.554 42.059 -0.189 0.000 0.913 216 L HN 0.349 nan 8.230 nan 0.000 0.440 217 W N 0.939 122.038 121.300 -0.336 0.000 2.381 217 W HA -0.189 4.472 4.660 0.002 0.000 0.301 217 W C 2.528 178.840 176.519 -0.345 0.000 1.205 217 W CA 1.308 58.490 57.345 -0.272 0.000 1.285 217 W CB -0.082 29.251 29.460 -0.213 0.000 1.133 217 W HN 0.077 nan 8.180 nan 0.000 0.521 218 Q N 0.176 119.718 119.800 -0.431 0.000 2.084 218 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 218 Q C 2.237 177.849 176.000 -0.647 0.000 0.978 218 Q CA 2.142 57.565 55.803 -0.634 0.000 0.844 218 Q CB -0.508 27.901 28.738 -0.548 0.000 0.898 218 Q HN 0.427 nan 8.270 nan 0.000 0.426 219 I N 0.812 120.953 120.570 -0.714 0.000 2.286 219 I HA -0.245 3.926 4.170 0.001 0.000 0.248 219 I C 2.577 178.428 176.117 -0.443 0.000 1.115 219 I CA 0.976 61.881 61.300 -0.659 0.000 1.392 219 I CB -0.254 37.334 38.000 -0.688 0.000 1.065 219 I HN 0.239 nan 8.210 nan 0.000 0.418 220 E N 1.252 121.202 120.200 -0.417 0.000 2.112 220 E HA -0.221 4.130 4.350 0.001 0.000 0.190 220 E C 1.767 178.166 176.600 -0.335 0.000 0.979 220 E CA 1.157 57.365 56.400 -0.319 0.000 0.814 220 E CB -0.148 29.391 29.700 -0.268 0.000 0.762 220 E HN 0.418 nan 8.360 nan 0.000 0.460 221 N N -0.661 117.735 118.700 -0.507 0.000 2.142 221 N HA -0.193 4.548 4.740 0.001 0.000 0.186 221 N C -0.231 175.193 175.510 -0.144 0.000 1.023 221 N CA 0.916 53.698 53.050 -0.447 0.000 0.852 221 N CB 0.023 37.996 38.487 -0.856 0.000 0.998 221 N HN 0.062 nan 8.380 nan 0.000 0.424 222 Y N 0.820 120.917 120.300 -0.338 0.000 2.475 222 Y HA 0.316 4.866 4.550 0.001 0.000 0.343 222 Y C -0.976 174.764 175.900 -0.268 0.000 1.068 222 Y CA -1.360 56.596 58.100 -0.241 0.000 1.307 222 Y CB 0.280 38.622 38.460 -0.197 0.000 1.097 222 Y HN -0.152 nan 8.280 nan 0.000 0.530 223 K N 6.672 126.879 120.400 -0.322 0.000 2.405 223 K HA 0.098 4.419 4.320 0.001 0.000 0.276 223 K C -2.392 173.976 176.600 -0.388 0.000 1.099 223 K CA -0.815 55.276 56.287 -0.326 0.000 1.120 223 K CB 0.352 32.706 32.500 -0.243 0.000 0.877 223 K HN 0.350 nan 8.250 nan 0.000 0.472 224 P HA 0.070 nan 4.420 nan 0.000 0.274 224 P C -0.118 177.095 177.300 -0.146 0.000 1.237 224 P CA -0.446 62.521 63.100 -0.221 0.000 0.793 224 P CB 0.679 32.316 31.700 -0.105 0.000 0.977 225 D N -0.006 120.336 120.400 -0.097 0.000 2.224 225 D HA -0.075 4.566 4.640 0.001 0.000 0.205 225 D C 0.552 176.871 176.300 0.032 0.000 0.965 225 D CA 1.595 55.572 54.000 -0.037 0.000 0.852 225 D CB 0.334 41.116 40.800 -0.029 0.000 0.947 225 D HN 0.181 nan 8.370 nan 0.000 0.494 226 K N -0.070 120.368 120.400 0.063 0.000 2.542 226 K HA 0.345 4.665 4.320 0.001 0.000 0.259 226 K C -1.849 174.807 176.600 0.093 0.000 0.932 226 K CA -0.572 55.750 56.287 0.059 0.000 0.820 226 K CB 2.258 34.844 32.500 0.144 0.000 1.345 226 K HN -0.321 nan 8.250 nan 0.000 0.432 227 V N 4.450 124.366 119.914 0.003 0.000 2.540 227 V HA 0.533 4.654 4.120 0.001 0.000 0.302 227 V C -1.335 174.785 176.094 0.043 0.000 1.035 227 V CA -0.683 61.705 62.300 0.147 0.000 0.873 227 V CB 1.440 33.347 31.823 0.141 0.000 0.992 227 V HN 0.686 nan 8.190 nan 0.000 0.428 228 Y N 2.998 123.464 120.300 0.277 0.000 2.350 228 Y HA 0.521 5.071 4.550 0.001 0.000 0.338 228 Y C 0.158 176.166 175.900 0.180 0.000 0.961 228 Y CA -0.627 57.584 58.100 0.184 0.000 1.100 228 Y CB 1.934 40.469 38.460 0.126 0.000 1.179 228 Y HN 0.484 nan 8.280 nan 0.000 0.454 229 K N 3.467 123.977 120.400 0.184 0.000 2.293 229 K HA 0.610 4.931 4.320 0.001 0.000 0.267 229 K C -1.495 175.022 176.600 -0.137 0.000 1.010 229 K CA -0.525 55.681 56.287 -0.135 0.000 0.875 229 K CB 0.878 33.267 32.500 -0.186 0.000 1.106 229 K HN 0.509 nan 8.250 nan 0.000 0.450 230 V N 4.462 124.251 119.914 -0.208 0.000 2.432 230 V HA 0.154 4.274 4.120 0.001 0.000 0.275 230 V C 0.002 175.979 176.094 -0.195 0.000 1.043 230 V CA -0.703 61.507 62.300 -0.150 0.000 0.925 230 V CB 1.303 33.043 31.823 -0.138 0.000 0.985 230 V HN 0.754 nan 8.190 nan 0.000 0.466 231 E N 3.321 123.442 120.200 -0.132 0.000 2.289 231 E HA 0.517 4.868 4.350 0.001 0.000 0.278 231 E C 0.755 177.294 176.600 -0.101 0.000 1.032 231 E CA 0.945 57.271 56.400 -0.123 0.000 0.854 231 E CB 1.207 30.859 29.700 -0.080 0.000 1.046 231 E HN 1.008 nan 8.360 nan 0.000 0.409 232 G N 2.232 110.972 108.800 -0.100 0.000 2.593 232 G HA2 0.059 4.019 3.960 0.001 0.000 0.237 232 G HA3 0.059 4.019 3.960 0.001 0.000 0.237 232 G C 0.464 175.318 174.900 -0.077 0.000 1.312 232 G CA -0.175 44.882 45.100 -0.072 0.000 0.896 232 G HN 1.198 nan 8.290 nan 0.000 0.574 233 G N -0.872 107.894 108.800 -0.056 0.000 2.645 233 G HA2 0.415 4.376 3.960 0.001 0.000 0.239 233 G HA3 0.415 4.376 3.960 0.001 0.000 0.239 233 G C -0.122 174.749 174.900 -0.049 0.000 1.331 233 G CA 1.187 46.253 45.100 -0.056 0.000 0.890 233 G HN 2.879 nan 8.290 nan 0.000 0.572 234 D N -4.005 116.361 120.400 -0.057 0.000 2.895 234 D HA 0.485 5.126 4.640 0.001 0.000 0.320 234 D C 0.827 177.098 176.300 -0.047 0.000 1.249 234 D CA 0.188 54.166 54.000 -0.036 0.000 0.997 234 D CB -0.101 40.683 40.800 -0.026 0.000 1.430 234 D HN 0.564 nan 8.370 nan 0.000 0.558 235 H N -0.425 118.549 119.070 -0.159 0.000 2.390 235 H HA 0.037 4.594 4.556 0.001 0.000 0.298 235 H C 0.056 175.241 175.328 -0.238 0.000 1.106 235 H CA 1.469 57.385 56.048 -0.221 0.000 1.297 235 H CB 0.221 29.805 29.762 -0.297 0.000 1.375 235 H HN -0.012 nan 8.280 nan 0.000 0.509 236 K N 1.475 121.705 120.400 -0.284 0.000 2.518 236 K HA 0.081 4.402 4.320 0.001 0.000 0.244 236 K C 1.035 177.540 176.600 -0.158 0.000 1.232 236 K CA -0.025 56.066 56.287 -0.328 0.000 1.189 236 K CB -0.238 31.977 32.500 -0.476 0.000 1.737 236 K HN 0.398 nan 8.250 nan 0.000 0.333 237 L N 0.891 122.052 121.223 -0.103 0.000 2.191 237 L HA -0.224 4.117 4.340 0.001 0.000 0.212 237 L C 2.387 179.282 176.870 0.043 0.000 1.103 237 L CA 1.102 55.888 54.840 -0.091 0.000 0.769 237 L CB -0.167 41.716 42.059 -0.294 0.000 0.908 237 L HN 0.447 nan 8.230 nan 0.000 0.438 238 Q N 0.248 120.136 119.800 0.147 0.000 2.488 238 Q HA -0.112 4.229 4.340 0.001 0.000 0.211 238 Q C 1.620 177.593 176.000 -0.045 0.000 0.967 238 Q CA 1.314 57.154 55.803 0.061 0.000 0.926 238 Q CB 0.040 28.729 28.738 -0.081 0.000 0.992 238 Q HN 0.560 nan 8.270 nan 0.000 0.506 239 L N 0.363 121.548 121.223 -0.064 0.000 2.526 239 L HA 0.067 4.408 4.340 0.001 0.000 0.210 239 L C 2.227 179.085 176.870 -0.020 0.000 1.048 239 L CA 1.168 55.981 54.840 -0.044 0.000 0.852 239 L CB -0.089 41.970 42.059 -0.000 0.000 1.128 239 L HN 0.199 nan 8.230 nan 0.000 0.482 240 T N -3.635 110.902 114.554 -0.028 0.000 3.054 240 T HA 0.075 4.426 4.350 0.001 0.000 0.259 240 T C 1.102 175.785 174.700 -0.029 0.000 1.092 240 T CA 0.414 62.501 62.100 -0.022 0.000 1.121 240 T CB 0.188 69.038 68.868 -0.029 0.000 0.912 240 T HN -0.071 nan 8.240 nan 0.000 0.489 241 K N 1.184 121.563 120.400 -0.036 0.000 3.165 241 K HA 0.296 4.617 4.320 0.001 0.000 0.206 241 K C 0.861 177.444 176.600 -0.028 0.000 1.123 241 K CA -0.070 56.194 56.287 -0.038 0.000 0.978 241 K CB 0.441 32.905 32.500 -0.060 0.000 0.749 241 K HN 0.228 nan 8.250 nan 0.000 0.454 242 T N 0.806 115.347 114.554 -0.021 0.000 2.653 242 T HA -0.237 4.113 4.350 0.001 0.000 0.268 242 T C 1.834 176.520 174.700 -0.023 0.000 1.035 242 T CA 1.715 63.806 62.100 -0.016 0.000 1.154 242 T CB 0.116 68.967 68.868 -0.027 0.000 0.862 242 T HN 0.396 nan 8.240 nan 0.000 0.441 243 K N 0.984 121.370 120.400 -0.023 0.000 2.032 243 K HA -0.200 4.121 4.320 0.001 0.000 0.209 243 K C 2.186 178.768 176.600 -0.031 0.000 1.048 243 K CA 1.688 57.962 56.287 -0.022 0.000 0.927 243 K CB -0.094 32.397 32.500 -0.015 0.000 0.712 243 K HN 0.202 nan 8.250 nan 0.000 0.441 244 E N 0.822 121.001 120.200 -0.035 0.000 2.077 244 E HA -0.147 4.204 4.350 0.001 0.000 0.193 244 E C 1.922 178.480 176.600 -0.070 0.000 0.989 244 E CA 1.098 57.471 56.400 -0.045 0.000 0.800 244 E CB -0.071 29.601 29.700 -0.047 0.000 0.746 244 E HN 0.314 nan 8.360 nan 0.000 0.452 245 I N 0.603 121.135 120.570 -0.063 0.000 2.252 245 I HA -0.192 3.979 4.170 0.001 0.000 0.245 245 I C 2.192 178.236 176.117 -0.120 0.000 1.102 245 I CA 1.264 62.520 61.300 -0.074 0.000 1.385 245 I CB -1.392 36.615 38.000 0.011 0.000 1.064 245 I HN 0.060 nan 8.210 nan 0.000 0.414 246 A N 0.681 123.441 122.820 -0.100 0.000 1.902 246 A HA -0.203 4.118 4.320 0.001 0.000 0.217 246 A C 2.224 179.754 177.584 -0.091 0.000 1.181 246 A CA 1.492 53.457 52.037 -0.120 0.000 0.623 246 A CB -0.593 18.369 19.000 -0.062 0.000 0.818 246 A HN 0.487 nan 8.150 nan 0.000 0.443 247 E N -0.302 119.860 120.200 -0.062 0.000 2.077 247 E HA -0.168 4.183 4.350 0.001 0.000 0.193 247 E C 1.895 178.445 176.600 -0.083 0.000 0.989 247 E CA 1.274 57.651 56.400 -0.038 0.000 0.800 247 E CB -0.321 29.364 29.700 -0.024 0.000 0.746 247 E HN 0.708 nan 8.360 nan 0.000 0.452 248 I N 1.047 121.510 120.570 -0.178 0.000 2.202 248 I HA -0.274 3.897 4.170 0.001 0.000 0.242 248 I C 2.372 178.331 176.117 -0.263 0.000 1.091 248 I CA 0.993 62.070 61.300 -0.371 0.000 1.368 248 I CB -0.190 37.490 38.000 -0.533 0.000 1.058 248 I HN 0.106 nan 8.210 nan 0.000 0.410 249 L N 0.127 121.223 121.223 -0.213 0.000 2.131 249 L HA -0.244 4.097 4.340 0.001 0.000 0.210 249 L C 2.627 179.518 176.870 0.036 0.000 1.092 249 L CA 1.100 55.834 54.840 -0.177 0.000 0.759 249 L CB -0.544 41.153 42.059 -0.603 0.000 0.903 249 L HN 0.309 nan 8.230 nan 0.000 0.435 250 Q N 0.725 120.545 119.800 0.034 0.000 2.084 250 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 250 Q C 1.951 178.044 176.000 0.155 0.000 0.978 250 Q CA 1.709 57.626 55.803 0.190 0.000 0.844 250 Q CB -0.050 28.802 28.738 0.189 0.000 0.898 250 Q HN 0.451 nan 8.270 nan 0.000 0.426 251 E N -0.855 119.397 120.200 0.086 0.000 2.110 251 E HA -0.136 4.215 4.350 0.001 0.000 0.193 251 E C 1.969 178.645 176.600 0.128 0.000 0.988 251 E CA 1.323 57.782 56.400 0.099 0.000 0.804 251 E CB 0.029 29.799 29.700 0.117 0.000 0.745 251 E HN 0.212 nan 8.360 nan 0.000 0.458 252 V N 1.417 121.425 119.914 0.156 0.000 2.343 252 V HA -0.256 3.865 4.120 0.001 0.000 0.247 252 V C 2.347 178.572 176.094 0.218 0.000 1.051 252 V CA 1.787 64.240 62.300 0.255 0.000 1.036 252 V CB -0.660 31.332 31.823 0.281 0.000 0.654 252 V HN 0.302 nan 8.190 nan 0.000 0.451 253 A N -0.237 122.703 122.820 0.201 0.000 1.972 253 A HA -0.225 4.095 4.320 0.001 0.000 0.219 253 A C 1.875 179.514 177.584 0.092 0.000 1.169 253 A CA 1.919 54.033 52.037 0.128 0.000 0.635 253 A CB -0.461 18.660 19.000 0.201 0.000 0.810 253 A HN 0.550 nan 8.150 nan 0.000 0.446 254 D N -1.316 119.134 120.400 0.083 0.000 2.355 254 D HA 0.019 4.659 4.640 0.001 0.000 0.218 254 D C 1.353 177.626 176.300 -0.045 0.000 1.004 254 D CA 1.246 55.259 54.000 0.022 0.000 0.880 254 D CB 0.115 40.932 40.800 0.029 0.000 0.911 254 D HN 0.417 nan 8.370 nan 0.000 0.528 255 T N -0.955 113.544 114.554 -0.092 0.000 3.042 255 T HA 0.061 4.412 4.350 0.001 0.000 0.245 255 T C 0.030 174.435 174.700 -0.493 0.000 1.029 255 T CA 0.290 62.188 62.100 -0.337 0.000 1.120 255 T CB 0.460 69.024 68.868 -0.506 0.000 0.917 255 T HN -0.016 nan 8.240 nan 0.000 0.467 256 Y N 2.804 123.127 120.300 0.038 0.000 2.376 256 Y HA 0.593 5.143 4.550 0.001 0.000 0.340 256 Y C 0.052 175.951 175.900 -0.001 0.000 0.965 256 Y CA -1.860 56.253 58.100 0.022 0.000 1.078 256 Y CB 1.150 39.629 38.460 0.031 0.000 1.193 256 Y HN 0.209 nan 8.280 nan 0.000 0.452 257 N N 0.000 118.783 118.700 0.139 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.090 53.050 0.067 0.000 0.885 257 N CB 0.000 38.507 38.487 0.033 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667