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 6yas_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 0.000 177.486 177.584 -0.164 0.000 1.274 2 A CA 0.000 51.856 52.037 -0.302 0.000 0.836 2 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 3 F N 0.054 120.052 119.950 0.081 0.000 2.458 3 F HA 0.874 5.401 4.527 0.001 0.000 0.330 3 F C 0.783 176.697 175.800 0.190 0.000 1.082 3 F CA -0.207 57.870 58.000 0.129 0.000 0.995 3 F CB 1.989 40.978 39.000 -0.018 0.000 1.170 3 F HN 1.065 nan 8.300 nan 0.000 0.478 4 A N 0.733 123.859 122.820 0.510 0.000 2.552 4 A HA 0.588 4.909 4.320 0.001 0.000 0.288 4 A C -1.831 175.769 177.584 0.027 0.000 1.193 4 A CA -0.635 51.423 52.037 0.035 0.000 0.713 4 A CB 1.427 20.156 19.000 -0.452 0.000 1.305 4 A HN 0.899 nan 8.150 nan 0.000 0.424 5 H N 0.194 119.127 119.070 -0.229 0.000 2.685 5 H HA 0.582 5.139 4.556 0.001 0.000 0.307 5 H C -1.617 173.553 175.328 -0.264 0.000 1.017 5 H CA -0.620 55.359 56.048 -0.114 0.000 1.237 5 H CB 0.305 30.055 29.762 -0.020 0.000 1.409 5 H HN 0.419 nan 8.280 nan 0.000 0.488 6 F N 4.235 124.276 119.950 0.151 0.000 2.410 6 F HA 0.258 4.787 4.527 0.002 0.000 0.348 6 F C -0.085 175.657 175.800 -0.095 0.000 1.106 6 F CA -0.651 57.316 58.000 -0.056 0.000 1.163 6 F CB 1.353 40.257 39.000 -0.161 0.000 1.129 6 F HN 0.208 nan 8.300 nan 0.000 0.516 7 V N 5.451 125.321 119.914 -0.073 0.000 2.350 7 V HA 0.329 4.450 4.120 0.001 0.000 0.285 7 V C -0.203 175.701 176.094 -0.318 0.000 1.014 7 V CA -0.763 61.398 62.300 -0.231 0.000 0.831 7 V CB 1.307 32.968 31.823 -0.269 0.000 1.000 7 V HN 0.518 nan 8.190 nan 0.000 0.433 8 L N 6.426 127.358 121.223 -0.485 0.000 2.275 8 L HA 0.611 4.952 4.340 0.001 0.000 0.288 8 L C -0.559 176.032 176.870 -0.466 0.000 1.046 8 L CA -0.288 54.033 54.840 -0.864 0.000 0.805 8 L CB 1.250 42.336 42.059 -1.621 0.000 1.193 8 L HN 0.475 nan 8.230 nan 0.000 0.426 9 I N 3.239 123.703 120.570 -0.177 0.000 2.410 9 I HA 0.247 4.418 4.170 0.001 0.000 0.286 9 I C 0.388 176.673 176.117 0.281 0.000 1.009 9 I CA -0.686 60.623 61.300 0.015 0.000 1.111 9 I CB 1.102 39.045 38.000 -0.095 0.000 1.262 9 I HN 0.632 nan 8.210 nan 0.000 0.443 10 H N 2.980 122.229 119.070 0.299 0.000 2.548 10 H HA 0.341 4.898 4.556 0.001 0.000 0.366 10 H C -0.369 174.994 175.328 0.058 0.000 1.433 10 H CA -0.460 55.632 56.048 0.073 0.000 1.443 10 H CB 0.913 30.632 29.762 -0.072 0.000 1.594 10 H HN 0.420 nan 8.280 nan 0.000 0.608 11 T N -0.169 114.442 114.554 0.094 0.000 2.897 11 T HA 0.406 4.757 4.350 0.001 0.000 0.278 11 T C 0.796 175.736 174.700 0.400 0.000 0.981 11 T CA -0.700 61.498 62.100 0.163 0.000 0.973 11 T CB 0.193 69.044 68.868 -0.029 0.000 1.092 11 T HN 0.562 nan 8.240 nan 0.000 0.543 12 I N 0.009 120.813 120.570 0.390 0.000 2.872 12 I HA 0.201 4.371 4.170 0.001 0.000 0.291 12 I C 1.018 177.387 176.117 0.420 0.000 1.216 12 I CA -0.658 60.848 61.300 0.343 0.000 1.424 12 I CB -0.399 37.694 38.000 0.156 0.000 1.351 12 I HN 0.855 nan 8.210 nan 0.000 0.592 13 C N 1.384 120.882 119.300 0.330 0.000 4.663 13 C HA -0.210 4.250 4.460 0.001 0.000 0.272 13 C C 0.758 175.909 174.990 0.267 0.000 1.566 13 C CA 1.306 60.496 59.018 0.287 0.000 1.735 13 C CB -3.748 24.155 27.740 0.273 0.000 1.857 13 C HN 1.002 nan 8.230 nan 0.000 0.674 14 H N -0.707 118.481 119.070 0.196 0.000 3.247 14 H HA 0.767 5.324 4.556 0.001 0.000 0.262 14 H C 0.699 175.811 175.328 -0.361 0.000 1.646 14 H CA 0.780 56.822 56.048 -0.011 0.000 1.600 14 H CB 0.583 30.191 29.762 -0.256 0.000 1.635 14 H HN 0.456 nan 8.280 nan 0.000 0.915 15 G N -1.739 106.554 108.800 -0.845 0.000 2.663 15 G HA2 0.456 4.417 3.960 0.001 0.000 0.299 15 G HA3 0.456 4.417 3.960 0.001 0.000 0.299 15 G C 0.166 174.555 174.900 -0.851 0.000 1.372 15 G CA -0.227 44.287 45.100 -0.976 0.000 0.781 15 G HN 0.666 nan 8.290 nan 0.000 0.491 16 A N -0.157 122.500 122.820 -0.272 0.000 2.032 16 A HA -0.055 4.266 4.320 0.001 0.000 0.221 16 A C 1.967 179.595 177.584 0.074 0.000 1.165 16 A CA 2.210 54.302 52.037 0.092 0.000 0.645 16 A CB -1.056 18.034 19.000 0.150 0.000 0.807 16 A HN 1.101 nan 8.150 nan 0.000 0.453 17 W N -0.986 120.351 121.300 0.062 0.000 2.387 17 W HA -0.157 4.504 4.660 0.002 0.000 0.272 17 W C 1.297 177.876 176.519 0.099 0.000 1.224 17 W CA 0.908 58.285 57.345 0.053 0.000 1.210 17 W CB -0.905 28.529 29.460 -0.044 0.000 1.125 17 W HN 0.318 nan 8.180 nan 0.000 0.572 18 I N 0.403 120.639 120.570 -0.557 0.000 2.756 18 I HA -0.116 4.055 4.170 0.001 0.000 0.262 18 I C 1.137 177.017 176.117 -0.396 0.000 1.225 18 I CA 0.803 61.774 61.300 -0.548 0.000 1.472 18 I CB -0.622 36.768 38.000 -1.017 0.000 1.094 18 I HN -0.009 nan 8.210 nan 0.000 0.454 19 W N 0.253 121.536 121.300 -0.028 0.000 3.330 19 W HA 0.138 4.799 4.660 0.002 0.000 0.348 19 W C 2.159 178.687 176.519 0.015 0.000 1.205 19 W CA -0.009 57.306 57.345 -0.050 0.000 1.841 19 W CB -0.489 28.922 29.460 -0.083 0.000 1.084 19 W HN 0.279 nan 8.180 nan 0.000 0.665 20 H N -0.174 119.003 119.070 0.178 0.000 2.491 20 H HA 0.036 4.592 4.556 0.001 0.000 0.290 20 H C 1.146 176.540 175.328 0.111 0.000 1.050 20 H CA 1.124 57.261 56.048 0.149 0.000 1.309 20 H CB -0.109 29.744 29.762 0.152 0.000 1.392 20 H HN 0.232 nan 8.280 nan 0.000 0.554 21 K N -0.116 120.053 120.400 -0.385 0.000 2.128 21 K HA 0.046 4.367 4.320 0.001 0.000 0.202 21 K C 2.249 178.805 176.600 -0.074 0.000 1.050 21 K CA 0.526 56.660 56.287 -0.255 0.000 0.966 21 K CB 0.225 32.551 32.500 -0.291 0.000 0.759 21 K HN 0.068 nan 8.250 nan 0.000 0.454 22 L N 2.238 123.458 121.223 -0.004 0.000 2.072 22 L HA -0.075 4.266 4.340 0.001 0.000 0.205 22 L C 2.232 179.098 176.870 -0.008 0.000 1.079 22 L CA 1.749 56.600 54.840 0.019 0.000 0.752 22 L CB -0.313 41.812 42.059 0.110 0.000 0.906 22 L HN -0.005 nan 8.230 nan 0.000 0.436 23 K N -0.326 120.092 120.400 0.030 0.000 2.020 23 K HA -0.165 4.156 4.320 0.001 0.000 0.212 23 K C -0.532 176.069 176.600 0.000 0.000 1.050 23 K CA 2.079 58.366 56.287 -0.000 0.000 0.929 23 K CB -1.120 31.407 32.500 0.045 0.000 0.714 23 K HN 0.267 nan 8.250 nan 0.000 0.443 24 P HA -0.156 nan 4.420 nan 0.000 0.216 24 P C 1.217 178.516 177.300 -0.001 0.000 1.150 24 P CA 0.925 64.030 63.100 0.009 0.000 0.837 24 P CB 0.061 31.771 31.700 0.017 0.000 0.786 25 L N -1.261 119.956 121.223 -0.010 0.000 2.056 25 L HA -0.105 4.236 4.340 0.001 0.000 0.207 25 L C 2.297 179.167 176.870 -0.001 0.000 1.078 25 L CA 1.659 56.492 54.840 -0.011 0.000 0.749 25 L CB -1.143 40.901 42.059 -0.024 0.000 0.901 25 L HN -0.119 nan 8.230 nan 0.000 0.433 26 L N -1.275 119.937 121.223 -0.018 0.000 2.141 26 L HA -0.174 4.167 4.340 0.001 0.000 0.209 26 L C 2.335 179.281 176.870 0.126 0.000 1.094 26 L CA 1.032 55.892 54.840 0.034 0.000 0.763 26 L CB -0.501 41.483 42.059 -0.126 0.000 0.908 26 L HN 0.310 nan 8.230 nan 0.000 0.437 27 E N 0.316 120.543 120.200 0.045 0.000 2.150 27 E HA -0.147 4.204 4.350 0.001 0.000 0.193 27 E C 2.239 178.818 176.600 -0.035 0.000 0.985 27 E CA 0.942 57.347 56.400 0.008 0.000 0.814 27 E CB -0.103 29.592 29.700 -0.008 0.000 0.752 27 E HN 0.471 nan 8.360 nan 0.000 0.466 28 A N 0.801 123.612 122.820 -0.015 0.000 2.121 28 A HA -0.056 4.264 4.320 0.001 0.000 0.218 28 A C 1.897 179.461 177.584 -0.033 0.000 1.154 28 A CA 0.689 52.710 52.037 -0.027 0.000 0.679 28 A CB -0.225 18.770 19.000 -0.009 0.000 0.795 28 A HN 0.144 nan 8.150 nan 0.000 0.458 29 L N -1.693 119.524 121.223 -0.011 0.000 2.592 29 L HA 0.246 4.587 4.340 0.001 0.000 0.227 29 L C 1.556 178.293 176.870 -0.221 0.000 1.127 29 L CA 0.570 55.400 54.840 -0.017 0.000 0.884 29 L CB -0.036 42.097 42.059 0.122 0.000 1.065 29 L HN 0.544 nan 8.230 nan 0.000 0.457 30 G N -0.931 107.661 108.800 -0.347 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 0.182 174.670 174.900 -0.686 0.000 0.990 30 G CA -0.513 44.131 45.100 -0.759 0.000 0.646 30 G HN 0.365 nan 8.290 nan 0.000 0.517 31 H N 0.339 119.362 119.070 -0.079 0.000 2.505 31 H HA 0.431 4.988 4.556 0.001 0.000 0.351 31 H C 0.442 175.781 175.328 0.018 0.000 1.151 31 H CA 0.169 56.271 56.048 0.089 0.000 1.339 31 H CB 1.351 31.324 29.762 0.352 0.000 1.483 31 H HN 0.288 nan 8.280 nan 0.000 0.558 32 K N 1.529 122.018 120.400 0.148 0.000 2.205 32 K HA 0.371 4.692 4.320 0.001 0.000 0.279 32 K C -1.207 175.440 176.600 0.078 0.000 1.027 32 K CA -0.483 55.787 56.287 -0.029 0.000 0.932 32 K CB 0.610 32.949 32.500 -0.268 0.000 1.032 32 K HN 0.244 nan 8.250 nan 0.000 0.466 33 V N 3.303 123.240 119.914 0.037 0.000 2.525 33 V HA 0.256 4.377 4.120 0.001 0.000 0.299 33 V C -0.786 175.330 176.094 0.038 0.000 1.034 33 V CA -0.863 61.492 62.300 0.091 0.000 0.863 33 V CB 1.986 33.828 31.823 0.031 0.000 0.999 33 V HN 0.844 nan 8.190 nan 0.000 0.423 34 T N 4.250 118.835 114.554 0.053 0.000 2.770 34 T HA 0.685 5.036 4.350 0.001 0.000 0.283 34 T C 0.007 174.587 174.700 -0.200 0.000 0.988 34 T CA -0.256 61.798 62.100 -0.077 0.000 0.957 34 T CB 1.445 70.190 68.868 -0.205 0.000 0.930 34 T HN 0.899 nan 8.240 nan 0.000 0.443 35 A N 4.659 127.391 122.820 -0.146 0.000 2.267 35 A HA 0.719 5.039 4.320 0.001 0.000 0.315 35 A C -0.279 177.272 177.584 -0.054 0.000 1.297 35 A CA -0.647 51.312 52.037 -0.129 0.000 0.865 35 A CB 0.162 19.156 19.000 -0.011 0.000 1.165 35 A HN 0.838 nan 8.150 nan 0.000 0.513 36 L N 1.916 123.094 121.223 -0.074 0.000 2.357 36 L HA 0.374 4.715 4.340 0.001 0.000 0.273 36 L C -0.382 176.574 176.870 0.143 0.000 1.080 36 L CA -0.798 54.024 54.840 -0.030 0.000 0.803 36 L CB 1.162 43.140 42.059 -0.134 0.000 1.174 36 L HN 0.535 nan 8.230 nan 0.000 0.443 37 D N 2.648 123.126 120.400 0.131 0.000 2.225 37 D HA 0.435 5.076 4.640 0.001 0.000 0.248 37 D C 0.010 176.438 176.300 0.213 0.000 1.096 37 D CA -0.184 53.944 54.000 0.213 0.000 0.863 37 D CB 1.716 42.587 40.800 0.118 0.000 1.156 37 D HN 0.236 nan 8.370 nan 0.000 0.450 38 L N 0.986 122.408 121.223 0.332 0.000 2.490 38 L HA 0.439 4.779 4.340 0.001 0.000 0.245 38 L C 0.999 177.916 176.870 0.079 0.000 1.185 38 L CA -0.936 53.895 54.840 -0.015 0.000 0.813 38 L CB 0.324 42.100 42.059 -0.472 0.000 1.233 38 L HN 0.328 nan 8.230 nan 0.000 0.489 39 A N 0.596 123.436 122.820 0.033 0.000 2.498 39 A HA 0.385 4.705 4.320 0.001 0.000 0.239 39 A C 0.970 178.729 177.584 0.293 0.000 1.068 39 A CA 0.323 52.459 52.037 0.165 0.000 0.766 39 A CB -0.186 18.915 19.000 0.168 0.000 1.003 39 A HN 1.302 nan 8.150 nan 0.000 0.497 40 A N 1.929 124.875 122.820 0.210 0.000 2.798 40 A HA -0.070 4.251 4.320 0.001 0.000 0.282 40 A C 0.608 178.320 177.584 0.213 0.000 1.464 40 A CA 1.250 53.401 52.037 0.190 0.000 0.844 40 A CB -2.316 16.797 19.000 0.189 0.000 1.006 40 A HN 1.597 nan 8.150 nan 0.000 0.577 41 S N -1.699 114.136 115.700 0.226 0.000 2.542 41 S HA 0.801 5.272 4.470 0.001 0.000 0.293 41 S C 1.117 175.797 174.600 0.133 0.000 1.089 41 S CA 0.226 58.556 58.200 0.217 0.000 0.961 41 S CB 1.774 65.175 63.200 0.335 0.000 1.062 41 S HN 2.366 nan 8.310 nan 0.000 0.483 42 G N 1.107 109.989 108.800 0.137 0.000 2.596 42 G HA2 -0.300 3.661 3.960 0.001 0.000 0.304 42 G HA3 -0.300 3.661 3.960 0.001 0.000 0.304 42 G C 0.700 175.673 174.900 0.122 0.000 1.189 42 G CA 0.574 45.784 45.100 0.184 0.000 0.986 42 G HN 1.741 nan 8.290 nan 0.000 0.548 43 V N -0.798 119.176 119.914 0.101 0.000 3.342 43 V HA 0.514 4.635 4.120 0.001 0.000 0.322 43 V C 0.503 176.634 176.094 0.062 0.000 1.370 43 V CA 0.881 63.220 62.300 0.064 0.000 1.170 43 V CB 0.011 31.864 31.823 0.050 0.000 1.101 43 V HN 0.671 nan 8.190 nan 0.000 0.442 44 D N 2.514 122.961 120.400 0.078 0.000 2.425 44 D HA 0.224 4.865 4.640 0.001 0.000 0.247 44 D C -0.594 175.746 176.300 0.066 0.000 1.147 44 D CA -1.176 52.871 54.000 0.077 0.000 0.879 44 D CB 1.561 42.422 40.800 0.101 0.000 1.179 44 D HN 0.199 nan 8.370 nan 0.000 0.456 45 P HA -0.089 nan 4.420 nan 0.000 0.221 45 P C -0.049 177.276 177.300 0.042 0.000 1.150 45 P CA 0.560 63.685 63.100 0.041 0.000 0.800 45 P CB 0.339 32.060 31.700 0.035 0.000 0.787 46 R N 0.353 120.887 120.500 0.057 0.000 2.694 46 R HA 0.189 4.530 4.340 0.001 0.000 0.268 46 R C 0.744 177.077 176.300 0.055 0.000 1.061 46 R CA -0.120 56.014 56.100 0.058 0.000 1.133 46 R CB 0.205 30.552 30.300 0.079 0.000 1.020 46 R HN 0.148 nan 8.270 nan 0.000 0.475 47 Q N 1.317 121.136 119.800 0.031 0.000 2.215 47 Q HA 0.109 4.450 4.340 0.001 0.000 0.256 47 Q C 0.865 176.869 176.000 0.006 0.000 0.972 47 Q CA -0.477 55.330 55.803 0.005 0.000 0.889 47 Q CB 1.398 30.113 28.738 -0.038 0.000 1.281 47 Q HN 0.499 nan 8.270 nan 0.000 0.456 48 I N 1.517 122.082 120.570 -0.008 0.000 2.567 48 I HA -0.218 3.953 4.170 0.001 0.000 0.257 48 I C 1.146 177.126 176.117 -0.228 0.000 1.184 48 I CA 1.361 62.661 61.300 0.001 0.000 1.451 48 I CB 0.112 38.145 38.000 0.055 0.000 1.089 48 I HN 0.601 nan 8.210 nan 0.000 0.441 49 E N 0.300 120.245 120.200 -0.426 0.000 2.418 49 E HA -0.148 4.203 4.350 0.001 0.000 0.197 49 E C 1.659 178.173 176.600 -0.143 0.000 1.026 49 E CA 0.707 56.700 56.400 -0.678 0.000 0.862 49 E CB -0.108 29.350 29.700 -0.404 0.000 0.799 49 E HN 0.583 nan 8.360 nan 0.000 0.518 50 E N -0.124 120.065 120.200 -0.018 0.000 2.474 50 E HA 0.039 4.390 4.350 0.001 0.000 0.194 50 E C -0.103 176.584 176.600 0.145 0.000 1.041 50 E CA 0.043 56.488 56.400 0.075 0.000 0.874 50 E CB 0.541 30.275 29.700 0.057 0.000 0.914 50 E HN 0.131 nan 8.360 nan 0.000 0.498 51 I N 0.458 121.159 120.570 0.218 0.000 2.377 51 I HA 0.208 4.379 4.170 0.001 0.000 0.293 51 I C 1.118 177.482 176.117 0.412 0.000 0.987 51 I CA -0.224 61.239 61.300 0.271 0.000 1.185 51 I CB 1.347 39.547 38.000 0.334 0.000 1.341 51 I HN -0.067 nan 8.210 nan 0.000 0.455 52 G N 3.763 112.678 108.800 0.190 0.000 3.192 52 G HA2 0.279 4.240 3.960 0.001 0.000 0.239 52 G HA3 0.279 4.240 3.960 0.001 0.000 0.239 52 G C 0.224 175.067 174.900 -0.095 0.000 1.084 52 G CA 0.319 45.523 45.100 0.172 0.000 0.784 52 G HN 0.660 nan 8.290 nan 0.000 0.540 53 S N -1.921 113.448 115.700 -0.551 0.000 2.587 53 S HA 0.452 4.923 4.470 0.001 0.000 0.269 53 S C 0.034 174.029 174.600 -1.008 0.000 1.154 53 S CA -0.609 57.156 58.200 -0.726 0.000 0.824 53 S CB 0.726 63.810 63.200 -0.193 0.000 1.118 53 S HN -0.107 nan 8.310 nan 0.000 0.462 54 F N 1.448 121.006 119.950 -0.654 0.000 2.234 54 F HA 0.046 4.573 4.527 0.001 0.000 0.299 54 F C 1.627 177.446 175.800 0.032 0.000 1.087 54 F CA 1.837 59.763 58.000 -0.123 0.000 1.340 54 F CB -0.319 38.781 39.000 0.167 0.000 1.031 54 F HN 0.749 nan 8.300 nan 0.000 0.500 55 D N -0.343 120.156 120.400 0.165 0.000 2.117 55 D HA -0.161 4.480 4.640 0.001 0.000 0.198 55 D C 2.057 178.397 176.300 0.067 0.000 0.982 55 D CA 1.440 55.522 54.000 0.136 0.000 0.828 55 D CB -0.189 40.670 40.800 0.099 0.000 0.967 55 D HN 0.337 nan 8.370 nan 0.000 0.464 56 E N -0.597 119.602 120.200 -0.003 0.000 2.110 56 E HA -0.205 4.145 4.350 0.001 0.000 0.193 56 E C 1.697 178.326 176.600 0.049 0.000 0.988 56 E CA 0.556 56.963 56.400 0.012 0.000 0.804 56 E CB -0.134 29.558 29.700 -0.013 0.000 0.745 56 E HN 0.377 nan 8.360 nan 0.000 0.458 57 Y N 1.358 121.575 120.300 -0.137 0.000 2.224 57 Y HA -0.166 4.385 4.550 0.002 0.000 0.289 57 Y C 1.969 177.854 175.900 -0.025 0.000 1.146 57 Y CA 1.366 59.412 58.100 -0.090 0.000 1.182 57 Y CB -0.126 38.198 38.460 -0.227 0.000 0.983 57 Y HN -0.138 nan 8.280 nan 0.000 0.524 58 S N 0.845 116.470 115.700 -0.124 0.000 2.607 58 S HA -0.101 4.370 4.470 0.001 0.000 0.224 58 S C 1.772 176.345 174.600 -0.045 0.000 0.969 58 S CA 0.555 58.677 58.200 -0.131 0.000 0.927 58 S CB -0.314 62.916 63.200 0.051 0.000 0.772 58 S HN 0.533 nan 8.310 nan 0.000 0.533 59 E N 2.495 122.690 120.200 -0.009 0.000 2.086 59 E HA -0.178 4.173 4.350 0.001 0.000 0.200 59 E C -1.127 175.494 176.600 0.035 0.000 1.012 59 E CA 1.812 58.233 56.400 0.035 0.000 0.812 59 E CB -1.212 28.515 29.700 0.045 0.000 0.743 59 E HN 0.325 nan 8.360 nan 0.000 0.453 60 P HA -0.135 nan 4.420 nan 0.000 0.218 60 P C 1.688 179.018 177.300 0.051 0.000 1.148 60 P CA 1.013 64.132 63.100 0.033 0.000 0.822 60 P CB -0.174 31.533 31.700 0.012 0.000 0.784 61 L N -1.092 120.137 121.223 0.010 0.000 2.072 61 L HA -0.087 4.254 4.340 0.001 0.000 0.205 61 L C 2.105 179.032 176.870 0.095 0.000 1.079 61 L CA 1.698 56.560 54.840 0.035 0.000 0.752 61 L CB -1.279 40.767 42.059 -0.022 0.000 0.906 61 L HN -0.136 nan 8.230 nan 0.000 0.436 62 L N -1.144 120.142 121.223 0.105 0.000 2.046 62 L HA -0.201 4.140 4.340 0.001 0.000 0.208 62 L C 2.358 179.252 176.870 0.039 0.000 1.077 62 L CA 1.762 56.702 54.840 0.167 0.000 0.747 62 L CB -1.303 40.905 42.059 0.247 0.000 0.896 62 L HN 0.250 nan 8.230 nan 0.000 0.432 63 T N -0.131 114.461 114.554 0.063 0.000 2.746 63 T HA -0.221 4.130 4.350 0.001 0.000 0.267 63 T C 1.611 176.300 174.700 -0.018 0.000 1.039 63 T CA 1.521 63.641 62.100 0.032 0.000 1.142 63 T CB -0.368 68.538 68.868 0.063 0.000 0.866 63 T HN 0.236 nan 8.240 nan 0.000 0.444 64 F N 1.585 121.474 119.950 -0.102 0.000 2.102 64 F HA 0.012 4.540 4.527 0.003 0.000 0.298 64 F C 1.891 177.566 175.800 -0.208 0.000 1.105 64 F CA 1.148 59.077 58.000 -0.118 0.000 1.239 64 F CB -0.397 38.546 39.000 -0.094 0.000 0.991 64 F HN 0.042 nan 8.300 nan 0.000 0.474 65 L N -0.012 121.013 121.223 -0.330 0.000 2.201 65 L HA -0.149 4.191 4.340 0.001 0.000 0.212 65 L C 2.318 178.704 176.870 -0.808 0.000 1.105 65 L CA 1.411 55.879 54.840 -0.620 0.000 0.775 65 L CB -0.681 40.944 42.059 -0.723 0.000 0.913 65 L HN 0.177 nan 8.230 nan 0.000 0.440 66 E N 0.911 120.693 120.200 -0.696 0.000 2.153 66 E HA -0.186 4.165 4.350 0.001 0.000 0.194 66 E C 2.004 178.456 176.600 -0.246 0.000 0.988 66 E CA 1.378 57.554 56.400 -0.373 0.000 0.811 66 E CB -0.006 29.631 29.700 -0.105 0.000 0.746 66 E HN 0.357 nan 8.360 nan 0.000 0.466 67 A N 0.194 122.833 122.820 -0.301 0.000 2.206 67 A HA 0.142 4.463 4.320 0.001 0.000 0.211 67 A C 0.701 178.110 177.584 -0.292 0.000 1.158 67 A CA -0.046 51.836 52.037 -0.258 0.000 0.761 67 A CB -0.375 18.472 19.000 -0.255 0.000 0.801 67 A HN 0.225 nan 8.150 nan 0.000 0.473 68 L N 1.073 122.073 121.223 -0.371 0.000 2.416 68 L HA 0.206 4.547 4.340 0.001 0.000 0.272 68 L C -2.251 174.526 176.870 -0.155 0.000 1.161 68 L CA -1.787 52.882 54.840 -0.286 0.000 0.845 68 L CB 0.352 42.228 42.059 -0.305 0.000 1.119 68 L HN 0.056 nan 8.230 nan 0.000 0.464 69 P HA 0.107 nan 4.420 nan 0.000 0.268 69 P C -2.402 174.873 177.300 -0.041 0.000 1.205 69 P CA -0.877 62.189 63.100 -0.057 0.000 0.771 69 P CB -0.070 31.607 31.700 -0.039 0.000 0.858 70 P HA 0.012 nan 4.420 nan 0.000 0.261 70 P C 1.021 178.317 177.300 -0.007 0.000 1.173 70 P CA 1.555 64.648 63.100 -0.010 0.000 0.760 70 P CB 0.016 31.714 31.700 -0.002 0.000 0.783 71 G N 1.718 110.517 108.800 -0.002 0.000 2.175 71 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 71 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 71 G C 0.114 175.015 174.900 0.001 0.000 0.982 71 G CA -0.073 45.028 45.100 0.002 0.000 0.641 71 G HN 0.623 nan 8.290 nan 0.000 0.527 72 E N 0.828 121.023 120.200 -0.008 0.000 2.174 72 E HA 0.590 4.940 4.350 0.001 0.000 0.282 72 E C 0.022 176.611 176.600 -0.019 0.000 0.992 72 E CA -0.615 55.782 56.400 -0.005 0.000 0.803 72 E CB 0.491 30.187 29.700 -0.007 0.000 1.090 72 E HN 0.290 nan 8.360 nan 0.000 0.396 73 K N 2.594 122.988 120.400 -0.010 0.000 2.259 73 K HA 0.454 4.775 4.320 0.001 0.000 0.249 73 K C -0.787 175.777 176.600 -0.060 0.000 0.942 73 K CA -0.943 55.326 56.287 -0.030 0.000 0.816 73 K CB 2.063 34.555 32.500 -0.013 0.000 1.155 73 K HN 0.409 nan 8.250 nan 0.000 0.428 74 V N -0.768 119.084 119.914 -0.104 0.000 3.046 74 V HA 0.616 4.737 4.120 0.001 0.000 0.316 74 V C -0.428 175.565 176.094 -0.167 0.000 1.104 74 V CA -1.071 61.122 62.300 -0.178 0.000 1.006 74 V CB 1.621 33.287 31.823 -0.262 0.000 1.058 74 V HN 0.639 nan 8.190 nan 0.000 0.440 75 I N 2.967 123.391 120.570 -0.244 0.000 2.330 75 I HA 0.394 4.564 4.170 0.001 0.000 0.289 75 I C -0.387 175.652 176.117 -0.129 0.000 1.001 75 I CA -0.416 60.764 61.300 -0.199 0.000 1.193 75 I CB 1.463 39.266 38.000 -0.329 0.000 1.345 75 I HN 0.473 nan 8.210 nan 0.000 0.461 76 L N 7.093 128.245 121.223 -0.118 0.000 2.349 76 L HA 0.436 4.777 4.340 0.001 0.000 0.275 76 L C -0.438 176.333 176.870 -0.165 0.000 1.115 76 L CA -0.603 54.152 54.840 -0.141 0.000 0.820 76 L CB 1.194 43.171 42.059 -0.138 0.000 1.135 76 L HN 0.295 nan 8.230 nan 0.000 0.445 77 V N 2.360 122.153 119.914 -0.202 0.000 2.419 77 V HA 0.544 4.665 4.120 0.001 0.000 0.287 77 V C 0.325 176.298 176.094 -0.202 0.000 1.017 77 V CA -0.468 61.703 62.300 -0.216 0.000 0.844 77 V CB 1.508 33.162 31.823 -0.283 0.000 1.011 77 V HN 0.886 nan 8.190 nan 0.000 0.429 78 G N 3.641 112.357 108.800 -0.141 0.000 2.416 78 G HA2 0.743 4.703 3.960 0.001 0.000 0.329 78 G HA3 0.743 4.703 3.960 0.001 0.000 0.329 78 G C -0.731 174.221 174.900 0.087 0.000 1.173 78 G CA -0.539 44.555 45.100 -0.010 0.000 0.929 78 G HN 0.776 nan 8.290 nan 0.000 0.475 79 E N 1.228 121.493 120.200 0.108 0.000 2.202 79 E HA 0.649 5.000 4.350 0.001 0.000 0.272 79 E C 0.762 177.354 176.600 -0.013 0.000 0.951 79 E CA -0.129 56.256 56.400 -0.025 0.000 0.813 79 E CB 1.898 31.371 29.700 -0.378 0.000 1.151 79 E HN 0.582 nan 8.360 nan 0.000 0.398 80 S N 1.659 117.332 115.700 -0.045 0.000 4.150 80 S HA -0.371 4.100 4.470 0.001 0.000 0.551 80 S C 1.233 176.060 174.600 0.377 0.000 1.874 80 S CA 1.492 59.700 58.200 0.013 0.000 4.241 80 S CB -1.637 61.486 63.200 -0.128 0.000 0.292 80 S HN 0.872 nan 8.310 nan 0.000 0.469 81 C N 2.924 122.470 119.300 0.409 0.000 2.491 81 C HA 0.292 4.752 4.460 0.001 0.000 0.277 81 C C 2.670 177.921 174.990 0.436 0.000 1.455 81 C CA 0.409 59.713 59.018 0.476 0.000 1.758 81 C CB -2.072 26.007 27.740 0.565 0.000 1.745 81 C HN 0.891 nan 8.230 nan 0.000 0.558 82 G N 1.280 110.267 108.800 0.313 0.000 2.479 82 G HA2 -0.048 3.912 3.960 0.001 0.000 0.220 82 G HA3 -0.048 3.912 3.960 0.001 0.000 0.220 82 G C 1.721 176.734 174.900 0.189 0.000 1.115 82 G CA 1.045 46.276 45.100 0.218 0.000 0.757 82 G HN 0.566 nan 8.290 nan 0.000 0.560 83 G N 0.726 109.686 108.800 0.267 0.000 2.448 83 G HA2 -0.119 3.842 3.960 0.001 0.000 0.219 83 G HA3 -0.119 3.842 3.960 0.001 0.000 0.219 83 G C 1.719 176.730 174.900 0.186 0.000 1.127 83 G CA 0.558 45.872 45.100 0.357 0.000 0.766 83 G HN 0.452 nan 8.290 nan 0.000 0.552 84 L N 0.464 121.753 121.223 0.110 0.000 2.156 84 L HA -0.017 4.323 4.340 0.001 0.000 0.208 84 L C 2.572 179.449 176.870 0.013 0.000 1.095 84 L CA 0.622 55.401 54.840 -0.102 0.000 0.770 84 L CB -0.245 41.555 42.059 -0.432 0.000 0.914 84 L HN 0.174 nan 8.230 nan 0.000 0.439 85 N N 0.136 118.972 118.700 0.227 0.000 2.244 85 N HA -0.100 4.641 4.740 0.001 0.000 0.183 85 N C 1.901 177.440 175.510 0.048 0.000 1.016 85 N CA 1.239 54.404 53.050 0.193 0.000 0.866 85 N CB 0.027 38.594 38.487 0.135 0.000 0.980 85 N HN 0.380 nan 8.380 nan 0.000 0.430 86 I N 1.381 121.950 120.570 -0.002 0.000 2.252 86 I HA -0.199 3.972 4.170 0.001 0.000 0.245 86 I C 2.469 178.544 176.117 -0.070 0.000 1.102 86 I CA 0.740 62.025 61.300 -0.025 0.000 1.385 86 I CB -0.289 37.669 38.000 -0.070 0.000 1.064 86 I HN 0.043 nan 8.210 nan 0.000 0.414 87 A N 1.121 123.716 122.820 -0.374 0.000 1.902 87 A HA -0.168 4.153 4.320 0.001 0.000 0.217 87 A C 2.296 179.572 177.584 -0.513 0.000 1.181 87 A CA 1.461 52.899 52.037 -0.998 0.000 0.623 87 A CB -0.770 16.912 19.000 -2.196 0.000 0.818 87 A HN 0.362 nan 8.150 nan 0.000 0.443 88 I N -0.353 120.100 120.570 -0.196 0.000 2.179 88 I HA -0.275 3.896 4.170 0.001 0.000 0.242 88 I C 2.954 179.143 176.117 0.119 0.000 1.088 88 I CA 1.149 62.527 61.300 0.131 0.000 1.357 88 I CB -0.315 37.813 38.000 0.213 0.000 1.051 88 I HN 0.360 nan 8.210 nan 0.000 0.409 89 A N 0.518 123.405 122.820 0.112 0.000 1.930 89 A HA -0.056 4.265 4.320 0.001 0.000 0.217 89 A C 2.468 180.165 177.584 0.188 0.000 1.175 89 A CA 1.569 53.719 52.037 0.188 0.000 0.627 89 A CB -0.667 18.436 19.000 0.172 0.000 0.815 89 A HN 0.427 nan 8.150 nan 0.000 0.443 90 A N -0.503 122.408 122.820 0.153 0.000 2.066 90 A HA -0.079 4.242 4.320 0.001 0.000 0.218 90 A C 1.641 179.322 177.584 0.162 0.000 1.157 90 A CA 1.597 53.744 52.037 0.183 0.000 0.670 90 A CB -0.385 18.780 19.000 0.276 0.000 0.804 90 A HN 0.383 nan 8.150 nan 0.000 0.453 91 D N -0.914 119.578 120.400 0.153 0.000 2.312 91 D HA -0.033 4.608 4.640 0.001 0.000 0.211 91 D C 1.789 178.098 176.300 0.016 0.000 0.964 91 D CA 1.022 55.102 54.000 0.133 0.000 0.877 91 D CB 0.108 41.026 40.800 0.196 0.000 0.924 91 D HN 0.557 nan 8.370 nan 0.000 0.515 92 K N -1.249 119.103 120.400 -0.081 0.000 2.350 92 K HA 0.041 4.362 4.320 0.001 0.000 0.196 92 K C 0.006 176.268 176.600 -0.563 0.000 1.084 92 K CA 0.186 56.249 56.287 -0.373 0.000 0.967 92 K CB 0.654 32.844 32.500 -0.515 0.000 0.950 92 K HN 0.002 nan 8.250 nan 0.000 0.512 93 Y N -0.233 120.100 120.300 0.054 0.000 2.666 93 Y HA 0.101 4.651 4.550 0.000 0.000 0.264 93 Y C 1.154 177.074 175.900 0.034 0.000 1.054 93 Y CA -1.206 56.914 58.100 0.034 0.000 1.121 93 Y CB -0.409 38.064 38.460 0.022 0.000 1.190 93 Y HN 0.189 nan 8.280 nan 0.000 0.587 94 C N -1.724 117.651 119.300 0.125 0.000 2.410 94 C HA -0.159 4.302 4.460 0.001 0.000 0.281 94 C C 1.926 176.965 174.990 0.082 0.000 1.318 94 C CA 1.183 60.261 59.018 0.101 0.000 1.776 94 C CB -0.730 27.058 27.740 0.079 0.000 1.942 94 C HN 0.551 nan 8.230 nan 0.000 0.508 95 E N 1.612 121.863 120.200 0.084 0.000 2.204 95 E HA -0.075 4.276 4.350 0.001 0.000 0.194 95 E C 1.924 178.557 176.600 0.056 0.000 0.989 95 E CA 0.996 57.434 56.400 0.063 0.000 0.824 95 E CB -0.434 29.302 29.700 0.060 0.000 0.756 95 E HN 0.710 nan 8.360 nan 0.000 0.477 96 K N 0.155 120.600 120.400 0.076 0.000 2.426 96 K HA 0.198 4.518 4.320 0.001 0.000 0.193 96 K C -0.035 176.572 176.600 0.011 0.000 1.028 96 K CA 0.143 56.449 56.287 0.033 0.000 1.047 96 K CB 0.313 32.826 32.500 0.021 0.000 0.821 96 K HN 0.149 nan 8.250 nan 0.000 0.513 97 I N 0.710 121.297 120.570 0.029 0.000 2.330 97 I HA 0.122 4.293 4.170 0.001 0.000 0.289 97 I C 0.950 177.066 176.117 -0.003 0.000 1.001 97 I CA -0.415 60.888 61.300 0.005 0.000 1.193 97 I CB 1.780 39.797 38.000 0.029 0.000 1.345 97 I HN -0.024 nan 8.210 nan 0.000 0.461 98 A N 5.319 128.126 122.820 -0.022 0.000 1.968 98 A HA 0.484 4.805 4.320 0.001 0.000 0.217 98 A C 1.030 178.603 177.584 -0.018 0.000 1.169 98 A CA 1.370 53.409 52.037 0.002 0.000 0.638 98 A CB 0.002 19.002 19.000 -0.001 0.000 0.812 98 A HN 0.850 nan 8.150 nan 0.000 0.446 99 A N -3.013 119.761 122.820 -0.077 0.000 2.549 99 A HA 0.643 4.964 4.320 0.001 0.000 0.291 99 A C -0.798 176.714 177.584 -0.120 0.000 1.034 99 A CA -0.010 51.930 52.037 -0.162 0.000 0.655 99 A CB -0.225 18.569 19.000 -0.344 0.000 1.299 99 A HN 1.663 nan 8.150 nan 0.000 0.427 100 A N 0.102 122.856 122.820 -0.111 0.000 2.365 100 A HA 0.771 5.092 4.320 0.001 0.000 0.318 100 A C -1.040 176.440 177.584 -0.174 0.000 1.091 100 A CA -0.536 51.403 52.037 -0.163 0.000 0.763 100 A CB 1.491 20.389 19.000 -0.169 0.000 1.248 100 A HN 1.678 nan 8.150 nan 0.000 0.442 101 V N 2.287 122.052 119.914 -0.249 0.000 2.409 101 V HA 0.400 4.521 4.120 0.001 0.000 0.291 101 V C -1.209 174.724 176.094 -0.268 0.000 1.020 101 V CA -0.221 62.020 62.300 -0.097 0.000 0.848 101 V CB 0.932 32.753 31.823 -0.004 0.000 0.990 101 V HN 0.702 nan 8.190 nan 0.000 0.430 102 F N 4.328 124.325 119.950 0.078 0.000 2.390 102 F HA 0.389 4.916 4.527 0.001 0.000 0.361 102 F C 0.526 176.301 175.800 -0.042 0.000 1.124 102 F CA -0.264 57.758 58.000 0.036 0.000 1.149 102 F CB 0.572 39.597 39.000 0.042 0.000 1.160 102 F HN 0.525 nan 8.300 nan 0.000 0.501 103 H N 5.558 124.631 119.070 0.005 0.000 2.673 103 H HA 0.221 4.777 4.556 0.001 0.000 0.293 103 H C 0.054 175.319 175.328 -0.105 0.000 1.065 103 H CA -0.655 55.367 56.048 -0.044 0.000 1.236 103 H CB 0.204 29.971 29.762 0.008 0.000 1.389 103 H HN 0.636 nan 8.280 nan 0.000 0.481 104 N N 2.742 121.374 118.700 -0.113 0.000 2.698 104 N HA -0.233 4.508 4.740 0.001 0.000 0.258 104 N C -0.652 174.892 175.510 0.057 0.000 0.978 104 N CA 1.199 54.228 53.050 -0.035 0.000 0.777 104 N CB -0.760 37.596 38.487 -0.217 0.000 0.907 104 N HN 0.587 nan 8.380 nan 0.000 0.543 105 S N -1.036 114.813 115.700 0.248 0.000 2.607 105 S HA 0.661 5.132 4.470 0.001 0.000 0.303 105 S C 0.419 175.432 174.600 0.689 0.000 1.086 105 S CA -0.601 57.896 58.200 0.495 0.000 0.995 105 S CB 1.732 65.188 63.200 0.427 0.000 1.084 105 S HN 0.247 nan 8.310 nan 0.000 0.507 106 V N 2.361 122.707 119.914 0.721 0.000 2.843 106 V HA 0.513 4.634 4.120 0.001 0.000 0.305 106 V C -0.243 176.071 176.094 0.367 0.000 1.065 106 V CA -0.349 62.260 62.300 0.515 0.000 1.116 106 V CB 0.482 32.556 31.823 0.419 0.000 0.968 106 V HN 0.702 nan 8.190 nan 0.000 0.487 107 L N 6.476 127.810 121.223 0.185 0.000 2.433 107 L HA 0.678 5.018 4.340 0.001 0.000 0.256 107 L C -2.488 174.407 176.870 0.041 0.000 1.063 107 L CA -1.892 52.926 54.840 -0.038 0.000 0.922 107 L CB 0.962 42.941 42.059 -0.134 0.000 1.238 107 L HN 0.573 nan 8.230 nan 0.000 0.466 108 P HA 0.239 nan 4.420 nan 0.000 0.270 108 P C -1.224 176.063 177.300 -0.023 0.000 1.223 108 P CA -0.014 63.101 63.100 0.025 0.000 0.785 108 P CB 0.580 32.190 31.700 -0.151 0.000 0.923 109 D N -1.478 118.867 120.400 -0.092 0.000 2.650 109 D HA 0.331 4.972 4.640 0.001 0.000 0.255 109 D C 0.368 176.604 176.300 -0.107 0.000 1.135 109 D CA -0.491 53.217 54.000 -0.487 0.000 1.099 109 D CB -0.378 40.101 40.800 -0.534 0.000 1.273 109 D HN 0.329 nan 8.370 nan 0.000 0.628 110 T N -4.244 110.204 114.554 -0.176 0.000 3.092 110 T HA 0.255 4.606 4.350 0.001 0.000 0.258 110 T C 0.764 175.485 174.700 0.035 0.000 1.031 110 T CA -0.062 62.074 62.100 0.059 0.000 0.925 110 T CB 0.165 69.107 68.868 0.123 0.000 1.036 110 T HN 0.233 nan 8.240 nan 0.000 0.544 111 E N 0.533 120.643 120.200 -0.150 0.000 2.290 111 E HA 0.252 4.602 4.350 0.001 0.000 0.197 111 E C -0.070 176.207 176.600 -0.538 0.000 0.948 111 E CA 0.451 56.683 56.400 -0.279 0.000 0.895 111 E CB 0.357 29.803 29.700 -0.423 0.000 0.865 111 E HN 0.739 nan 8.360 nan 0.000 0.486 112 H N -1.900 116.852 119.070 -0.529 0.000 2.771 112 H HA 0.410 4.967 4.556 0.001 0.000 0.344 112 H C -0.074 174.479 175.328 -1.292 0.000 1.260 112 H CA -0.912 54.659 56.048 -0.795 0.000 1.276 112 H CB 0.714 29.873 29.762 -1.005 0.000 1.881 112 H HN 0.162 nan 8.280 nan 0.000 0.615 113 C N 0.387 119.184 119.300 -0.838 0.000 2.700 113 C HA 0.180 4.641 4.460 0.001 0.000 0.397 113 C C -1.231 173.529 174.990 -0.384 0.000 1.301 113 C CA -1.136 57.422 59.018 -0.767 0.000 2.219 113 C CB 0.668 28.294 27.740 -0.191 0.000 2.699 113 C HN 0.638 nan 8.230 nan 0.000 0.669 114 P HA -0.110 nan 4.420 nan 0.000 0.221 114 P C 1.631 178.931 177.300 -0.001 0.000 1.145 114 P CA 2.329 65.307 63.100 -0.202 0.000 0.795 114 P CB -0.076 31.368 31.700 -0.428 0.000 0.775 115 S N -3.141 112.562 115.700 0.004 0.000 2.528 115 S HA -0.088 4.383 4.470 0.001 0.000 0.219 115 S C 1.801 176.456 174.600 0.091 0.000 0.985 115 S CA -0.212 58.015 58.200 0.044 0.000 0.914 115 S CB -1.347 61.872 63.200 0.031 0.000 0.776 115 S HN 0.033 nan 8.310 nan 0.000 0.526 116 Y N 2.848 123.136 120.300 -0.019 0.000 2.030 116 Y HA -0.260 4.290 4.550 0.001 0.000 0.272 116 Y C 2.310 178.263 175.900 0.089 0.000 1.185 116 Y CA 1.825 59.929 58.100 0.006 0.000 1.120 116 Y CB -0.942 37.504 38.460 -0.024 0.000 0.955 116 Y HN 0.177 nan 8.280 nan 0.000 0.495 117 V N -0.908 119.056 119.914 0.083 0.000 2.490 117 V HA -0.273 3.848 4.120 0.001 0.000 0.250 117 V C 2.254 178.422 176.094 0.124 0.000 1.061 117 V CA 1.662 64.068 62.300 0.176 0.000 1.064 117 V CB -0.504 31.485 31.823 0.278 0.000 0.670 117 V HN 0.396 nan 8.190 nan 0.000 0.461 118 V N -0.304 119.637 119.914 0.045 0.000 2.488 118 V HA -0.151 3.970 4.120 0.001 0.000 0.246 118 V C 2.164 178.196 176.094 -0.104 0.000 1.046 118 V CA 1.736 64.024 62.300 -0.020 0.000 1.053 118 V CB -0.576 31.261 31.823 0.024 0.000 0.679 118 V HN 0.562 nan 8.190 nan 0.000 0.458 119 D N 0.360 120.694 120.400 -0.110 0.000 2.144 119 D HA -0.178 4.463 4.640 0.001 0.000 0.200 119 D C 2.136 178.293 176.300 -0.238 0.000 0.978 119 D CA 1.244 55.157 54.000 -0.144 0.000 0.833 119 D CB -0.057 40.678 40.800 -0.109 0.000 0.961 119 D HN 0.302 nan 8.370 nan 0.000 0.470 120 K N 1.005 121.196 120.400 -0.348 0.000 2.097 120 K HA -0.096 4.225 4.320 0.001 0.000 0.205 120 K C 1.981 178.322 176.600 -0.433 0.000 1.050 120 K CA 0.418 56.412 56.287 -0.488 0.000 0.938 120 K CB -0.560 31.425 32.500 -0.857 0.000 0.718 120 K HN 0.040 nan 8.250 nan 0.000 0.442 121 L N 0.194 121.084 121.223 -0.556 0.000 2.079 121 L HA -0.096 4.245 4.340 0.001 0.000 0.210 121 L C 1.775 178.438 176.870 -0.345 0.000 1.081 121 L CA 1.749 56.044 54.840 -0.908 0.000 0.752 121 L CB -0.419 41.033 42.059 -1.012 0.000 0.896 121 L HN 0.230 nan 8.230 nan 0.000 0.433 122 M N -0.912 118.580 119.600 -0.180 0.000 2.319 122 M HA -0.119 4.362 4.480 0.001 0.000 0.265 122 M C 2.120 178.382 176.300 -0.063 0.000 1.068 122 M CA 1.231 56.510 55.300 -0.036 0.000 1.118 122 M CB -0.985 31.570 32.600 -0.076 0.000 1.395 122 M HN 0.394 nan 8.290 nan 0.000 0.435 123 E N -0.193 119.921 120.200 -0.143 0.000 2.047 123 E HA -0.118 4.232 4.350 0.001 0.000 0.191 123 E C 2.120 178.655 176.600 -0.109 0.000 0.987 123 E CA 1.122 57.441 56.400 -0.136 0.000 0.799 123 E CB 0.104 29.690 29.700 -0.189 0.000 0.752 123 E HN 0.238 nan 8.360 nan 0.000 0.449 124 V N 0.214 120.051 119.914 -0.128 0.000 2.548 124 V HA -0.129 3.992 4.120 0.001 0.000 0.249 124 V C 0.681 176.793 176.094 0.029 0.000 1.055 124 V CA 1.023 63.286 62.300 -0.063 0.000 1.065 124 V CB -0.054 31.723 31.823 -0.077 0.000 0.681 124 V HN 0.142 nan 8.190 nan 0.000 0.462 125 F N 2.423 122.299 119.950 -0.122 0.000 2.660 125 F HA 0.467 4.994 4.527 0.001 0.000 0.352 125 F C -1.854 173.996 175.800 0.084 0.000 1.257 125 F CA -2.157 55.796 58.000 -0.078 0.000 1.200 125 F CB 1.649 40.539 39.000 -0.183 0.000 1.473 125 F HN -0.007 nan 8.300 nan 0.000 0.561 126 P HA 0.024 nan 4.420 nan 0.000 0.239 126 P C -0.245 177.115 177.300 0.099 0.000 1.188 126 P CA 0.567 63.689 63.100 0.036 0.000 0.794 126 P CB 0.457 32.130 31.700 -0.044 0.000 0.937 127 D N -0.524 119.776 120.400 -0.167 0.000 2.392 127 D HA 0.169 4.810 4.640 0.001 0.000 0.228 127 D C -0.590 175.668 176.300 -0.071 0.000 1.074 127 D CA -0.530 53.430 54.000 -0.067 0.000 0.838 127 D CB 0.228 40.927 40.800 -0.168 0.000 1.067 127 D HN -0.147 nan 8.370 nan 0.000 0.511 128 W N 4.600 125.910 121.300 0.017 0.000 3.194 128 W HA 0.292 4.952 4.660 0.001 0.000 0.408 128 W C 1.229 177.835 176.519 0.145 0.000 1.072 128 W CA -0.458 57.001 57.345 0.189 0.000 1.953 128 W CB -0.314 29.303 29.460 0.263 0.000 1.091 128 W HN 0.484 nan 8.180 nan 0.000 0.699 129 K N 0.364 120.895 120.400 0.218 0.000 1.673 129 K HA -0.320 4.000 4.320 0.001 0.000 0.127 129 K C 0.734 177.423 176.600 0.149 0.000 1.035 129 K CA 2.199 58.573 56.287 0.146 0.000 0.314 129 K CB -1.458 31.116 32.500 0.124 0.000 0.670 129 K HN 0.178 nan 8.250 nan 0.000 0.842 130 D N 1.616 122.090 120.400 0.124 0.000 2.352 130 D HA 0.037 4.678 4.640 0.001 0.000 0.236 130 D C -0.213 176.114 176.300 0.046 0.000 1.148 130 D CA 0.246 54.292 54.000 0.077 0.000 0.844 130 D CB -0.389 40.441 40.800 0.050 0.000 0.933 130 D HN 0.217 nan 8.370 nan 0.000 0.507 131 T N 1.220 115.830 114.554 0.092 0.000 2.888 131 T HA 0.286 4.637 4.350 0.001 0.000 0.301 131 T C 0.568 175.134 174.700 -0.223 0.000 1.001 131 T CA 0.049 62.128 62.100 -0.035 0.000 1.147 131 T CB 0.891 69.798 68.868 0.065 0.000 0.931 131 T HN 0.366 nan 8.240 nan 0.000 0.541 132 T N 1.202 115.577 114.554 -0.297 0.000 2.895 132 T HA 0.675 5.026 4.350 0.001 0.000 0.283 132 T C -0.999 173.450 174.700 -0.419 0.000 1.014 132 T CA -0.818 61.148 62.100 -0.224 0.000 1.037 132 T CB 0.772 69.605 68.868 -0.058 0.000 1.006 132 T HN 0.440 nan 8.240 nan 0.000 0.468 133 Y N 1.021 121.363 120.300 0.069 0.000 2.509 133 Y HA 0.731 5.282 4.550 0.001 0.000 0.341 133 Y C -0.283 175.708 175.900 0.150 0.000 1.038 133 Y CA -1.395 56.716 58.100 0.018 0.000 1.089 133 Y CB 1.886 40.299 38.460 -0.079 0.000 1.241 133 Y HN 0.895 nan 8.280 nan 0.000 0.468 134 F N -1.668 118.372 119.950 0.149 0.000 2.645 134 F HA 0.846 5.374 4.527 0.001 0.000 0.310 134 F C -0.998 174.870 175.800 0.113 0.000 1.102 134 F CA -1.218 56.845 58.000 0.104 0.000 0.952 134 F CB 1.301 40.346 39.000 0.075 0.000 1.326 134 F HN 0.396 nan 8.300 nan 0.000 0.456 135 T N -0.130 114.569 114.554 0.243 0.000 2.885 135 T HA 0.794 5.144 4.350 0.001 0.000 0.285 135 T C -1.284 173.614 174.700 0.330 0.000 1.019 135 T CA -0.629 61.540 62.100 0.115 0.000 1.010 135 T CB 1.875 70.761 68.868 0.030 0.000 1.022 135 T HN 1.131 nan 8.240 nan 0.000 0.466 136 Y N -1.467 118.900 120.300 0.112 0.000 2.644 136 Y HA 0.810 5.361 4.550 0.001 0.000 0.338 136 Y C -0.836 175.116 175.900 0.086 0.000 1.119 136 Y CA -1.282 56.897 58.100 0.132 0.000 1.060 136 Y CB 0.963 39.541 38.460 0.197 0.000 1.294 136 Y HN 0.660 nan 8.280 nan 0.000 0.472 137 T N 2.721 117.406 114.554 0.218 0.000 2.855 137 T HA 0.548 4.899 4.350 0.001 0.000 0.281 137 T C -1.269 173.558 174.700 0.211 0.000 1.007 137 T CA -0.870 61.291 62.100 0.103 0.000 1.009 137 T CB 1.160 70.078 68.868 0.084 0.000 0.983 137 T HN 0.516 nan 8.240 nan 0.000 0.455 138 K N 2.203 122.683 120.400 0.134 0.000 2.571 138 K HA 0.209 4.530 4.320 0.001 0.000 0.252 138 K C -1.309 175.352 176.600 0.101 0.000 0.956 138 K CA -0.473 55.919 56.287 0.175 0.000 0.822 138 K CB 1.604 34.283 32.500 0.298 0.000 1.286 138 K HN 0.658 nan 8.250 nan 0.000 0.439 139 D N 2.406 122.857 120.400 0.086 0.000 2.686 139 D HA -0.205 4.436 4.640 0.001 0.000 0.235 139 D C 0.793 177.119 176.300 0.043 0.000 1.160 139 D CA 2.088 56.123 54.000 0.059 0.000 0.645 139 D CB -1.113 39.721 40.800 0.057 0.000 1.039 139 D HN 1.042 nan 8.370 nan 0.000 0.423 140 G N -1.048 107.777 108.800 0.041 0.000 2.212 140 G HA2 -0.400 3.561 3.960 0.001 0.000 0.266 140 G HA3 -0.400 3.561 3.960 0.001 0.000 0.266 140 G C 0.299 175.208 174.900 0.016 0.000 0.978 140 G CA 0.822 45.938 45.100 0.028 0.000 0.632 140 G HN 0.533 nan 8.290 nan 0.000 0.537 141 K N 0.815 121.222 120.400 0.012 0.000 2.156 141 K HA 0.542 4.863 4.320 0.001 0.000 0.271 141 K C -0.086 176.483 176.600 -0.052 0.000 0.995 141 K CA -0.567 55.713 56.287 -0.012 0.000 0.890 141 K CB 1.929 34.428 32.500 -0.001 0.000 1.073 141 K HN 0.268 nan 8.250 nan 0.000 0.454 142 E N 3.723 123.881 120.200 -0.069 0.000 2.194 142 E HA 0.186 4.537 4.350 0.001 0.000 0.284 142 E C -0.889 175.594 176.600 -0.195 0.000 1.035 142 E CA -0.351 55.978 56.400 -0.118 0.000 0.836 142 E CB 0.587 30.243 29.700 -0.074 0.000 1.070 142 E HN 0.420 nan 8.360 nan 0.000 0.401 143 I N 3.174 123.515 120.570 -0.382 0.000 2.530 143 I HA 0.197 4.367 4.170 0.001 0.000 0.297 143 I C -0.144 175.683 176.117 -0.484 0.000 1.011 143 I CA -0.710 60.300 61.300 -0.484 0.000 1.107 143 I CB 2.257 39.780 38.000 -0.796 0.000 1.285 143 I HN 0.387 nan 8.210 nan 0.000 0.436 144 T N 4.451 118.787 114.554 -0.362 0.000 2.733 144 T HA 0.432 4.782 4.350 0.001 0.000 0.294 144 T C 0.303 174.732 174.700 -0.451 0.000 0.956 144 T CA -0.510 61.385 62.100 -0.342 0.000 0.987 144 T CB 1.076 69.796 68.868 -0.247 0.000 0.920 144 T HN 0.790 nan 8.240 nan 0.000 0.470 145 G N 2.505 110.851 108.800 -0.756 0.000 2.462 145 G HA2 0.780 4.741 3.960 0.001 0.000 0.319 145 G HA3 0.780 4.741 3.960 0.001 0.000 0.319 145 G C -0.775 173.584 174.900 -0.902 0.000 1.171 145 G CA -0.865 43.587 45.100 -1.081 0.000 0.920 145 G HN 0.850 nan 8.290 nan 0.000 0.499 146 L N -2.121 118.844 121.223 -0.430 0.000 2.415 146 L HA 0.873 5.214 4.340 0.001 0.000 0.256 146 L C -1.032 175.859 176.870 0.036 0.000 1.010 146 L CA -1.247 53.457 54.840 -0.227 0.000 0.826 146 L CB 2.596 44.469 42.059 -0.310 0.000 1.405 146 L HN 0.439 nan 8.230 nan 0.000 0.410 147 K N 2.495 122.884 120.400 -0.018 0.000 2.502 147 K HA 0.525 4.846 4.320 0.001 0.000 0.254 147 K C -1.170 175.428 176.600 -0.004 0.000 0.947 147 K CA -0.674 55.635 56.287 0.037 0.000 0.834 147 K CB 1.709 34.225 32.500 0.028 0.000 1.112 147 K HN 0.725 nan 8.250 nan 0.000 0.427 148 L N 3.394 124.679 121.223 0.103 0.000 2.584 148 L HA 0.064 4.405 4.340 0.001 0.000 0.272 148 L C 1.157 178.118 176.870 0.151 0.000 1.195 148 L CA -0.041 54.912 54.840 0.189 0.000 0.920 148 L CB 0.159 42.392 42.059 0.290 0.000 1.173 148 L HN 0.740 nan 8.230 nan 0.000 0.489 149 G N 2.048 110.928 108.800 0.133 0.000 2.594 149 G HA2 0.131 4.092 3.960 0.001 0.000 0.243 149 G HA3 0.131 4.092 3.960 0.001 0.000 0.243 149 G C 0.507 175.580 174.900 0.289 0.000 1.229 149 G CA -0.501 44.644 45.100 0.075 0.000 0.843 149 G HN 0.491 nan 8.290 nan 0.000 0.578 150 F N 0.270 120.285 119.950 0.108 0.000 2.325 150 F HA 0.021 4.548 4.527 0.001 0.000 0.299 150 F C 2.934 178.857 175.800 0.206 0.000 1.090 150 F CA 1.109 59.206 58.000 0.162 0.000 1.392 150 F CB -0.921 38.151 39.000 0.119 0.000 1.053 150 F HN 0.363 nan 8.300 nan 0.000 0.521 151 T N 0.564 115.306 114.554 0.314 0.000 2.812 151 T HA -0.123 4.228 4.350 0.001 0.000 0.264 151 T C 2.158 176.958 174.700 0.167 0.000 1.042 151 T CA 0.812 63.025 62.100 0.189 0.000 1.140 151 T CB -0.553 68.394 68.868 0.133 0.000 0.870 151 T HN 0.126 nan 8.240 nan 0.000 0.445 152 L N 0.851 122.190 121.223 0.194 0.000 2.046 152 L HA -0.013 4.327 4.340 0.001 0.000 0.208 152 L C 2.087 179.079 176.870 0.203 0.000 1.077 152 L CA 1.368 56.315 54.840 0.178 0.000 0.747 152 L CB -0.625 41.551 42.059 0.194 0.000 0.896 152 L HN 0.107 nan 8.230 nan 0.000 0.432 153 L N -0.401 121.006 121.223 0.307 0.000 1.989 153 L HA -0.215 4.126 4.340 0.001 0.000 0.211 153 L C 2.783 179.862 176.870 0.348 0.000 1.071 153 L CA 1.794 56.885 54.840 0.417 0.000 0.749 153 L CB -1.064 41.267 42.059 0.453 0.000 0.890 153 L HN 0.335 nan 8.230 nan 0.000 0.431 154 R N 0.159 120.734 120.500 0.125 0.000 2.073 154 R HA -0.126 4.214 4.340 0.001 0.000 0.234 154 R C 2.167 178.411 176.300 -0.094 0.000 1.134 154 R CA 1.838 57.755 56.100 -0.305 0.000 0.952 154 R CB -0.422 29.540 30.300 -0.563 0.000 0.850 154 R HN 0.526 nan 8.270 nan 0.000 0.433 155 E N -1.031 119.166 120.200 -0.005 0.000 2.122 155 E HA -0.008 4.343 4.350 0.001 0.000 0.190 155 E C 1.449 178.067 176.600 0.029 0.000 0.977 155 E CA 1.232 57.637 56.400 0.010 0.000 0.820 155 E CB 0.044 29.762 29.700 0.030 0.000 0.770 155 E HN 0.417 nan 8.360 nan 0.000 0.462 156 N N -0.533 118.191 118.700 0.040 0.000 2.454 156 N HA 0.042 4.783 4.740 0.001 0.000 0.177 156 N C 1.202 176.664 175.510 -0.079 0.000 1.049 156 N CA 0.313 53.346 53.050 -0.029 0.000 0.887 156 N CB 0.384 38.826 38.487 -0.075 0.000 1.095 156 N HN -0.048 nan 8.380 nan 0.000 0.446 157 L N -1.162 120.075 121.223 0.023 0.000 2.286 157 L HA 0.184 4.525 4.340 0.001 0.000 0.203 157 L C 0.081 176.917 176.870 -0.057 0.000 1.068 157 L CA 0.963 55.803 54.840 -0.001 0.000 0.811 157 L CB -0.046 42.099 42.059 0.143 0.000 0.989 157 L HN 0.147 nan 8.230 nan 0.000 0.467 158 Y N -0.794 119.552 120.300 0.077 0.000 2.736 158 Y HA 0.177 4.728 4.550 0.001 0.000 0.293 158 Y C 1.844 177.748 175.900 0.005 0.000 1.062 158 Y CA -0.406 57.740 58.100 0.077 0.000 1.247 158 Y CB -0.694 37.864 38.460 0.164 0.000 1.200 158 Y HN -0.007 nan 8.280 nan 0.000 0.552 159 T N 0.110 114.712 114.554 0.080 0.000 2.620 159 T HA -0.203 4.148 4.350 0.001 0.000 0.267 159 T C 1.309 176.020 174.700 0.018 0.000 1.044 159 T CA 1.529 63.645 62.100 0.027 0.000 1.161 159 T CB -0.090 68.786 68.868 0.013 0.000 0.862 159 T HN 0.136 nan 8.240 nan 0.000 0.438 160 L N 0.251 121.491 121.223 0.029 0.000 2.769 160 L HA 0.332 4.673 4.340 0.001 0.000 0.240 160 L C 0.347 177.246 176.870 0.049 0.000 1.163 160 L CA -0.494 54.361 54.840 0.025 0.000 0.962 160 L CB -0.701 41.363 42.059 0.009 0.000 1.258 160 L HN 0.309 nan 8.230 nan 0.000 0.513 161 C N 0.366 119.725 119.300 0.099 0.000 2.605 161 C HA 0.592 5.053 4.460 0.001 0.000 0.404 161 C C 1.539 176.601 174.990 0.120 0.000 1.284 161 C CA -1.059 58.046 59.018 0.145 0.000 2.199 161 C CB 0.215 28.137 27.740 0.302 0.000 2.647 161 C HN 0.598 nan 8.230 nan 0.000 0.604 162 G N 2.951 111.816 108.800 0.107 0.000 2.614 162 G HA2 0.276 4.237 3.960 0.001 0.000 0.239 162 G HA3 0.276 4.237 3.960 0.001 0.000 0.239 162 G C -0.856 174.106 174.900 0.104 0.000 1.240 162 G CA -0.468 44.681 45.100 0.083 0.000 0.842 162 G HN 0.626 nan 8.290 nan 0.000 0.584 163 P HA -0.147 nan 4.420 nan 0.000 0.219 163 P C 1.353 178.697 177.300 0.074 0.000 1.146 163 P CA 1.376 64.541 63.100 0.108 0.000 0.808 163 P CB 0.257 31.997 31.700 0.068 0.000 0.779 164 E N 0.317 120.543 120.200 0.043 0.000 2.285 164 E HA -0.139 4.212 4.350 0.001 0.000 0.194 164 E C 1.554 178.158 176.600 0.007 0.000 0.997 164 E CA 0.961 57.363 56.400 0.002 0.000 0.845 164 E CB -0.656 29.051 29.700 0.011 0.000 0.782 164 E HN 0.215 nan 8.360 nan 0.000 0.491 165 E N 0.383 120.633 120.200 0.084 0.000 2.122 165 E HA -0.097 4.254 4.350 0.001 0.000 0.190 165 E C 1.862 178.494 176.600 0.054 0.000 0.977 165 E CA 0.694 57.180 56.400 0.143 0.000 0.820 165 E CB -0.533 29.317 29.700 0.251 0.000 0.770 165 E HN 0.364 nan 8.360 nan 0.000 0.462 166 Y N 2.240 122.476 120.300 -0.107 0.000 2.293 166 Y HA -0.171 4.380 4.550 0.001 0.000 0.291 166 Y C 2.172 177.856 175.900 -0.361 0.000 1.137 166 Y CA 1.626 59.537 58.100 -0.315 0.000 1.202 166 Y CB 0.031 38.382 38.460 -0.181 0.000 0.990 166 Y HN -0.051 nan 8.280 nan 0.000 0.537 167 E N 0.439 120.390 120.200 -0.414 0.000 2.077 167 E HA -0.170 4.181 4.350 0.001 0.000 0.193 167 E C 2.146 178.432 176.600 -0.524 0.000 0.989 167 E CA 1.622 57.720 56.400 -0.503 0.000 0.800 167 E CB -0.566 28.966 29.700 -0.281 0.000 0.746 167 E HN 0.598 nan 8.360 nan 0.000 0.452 168 L N -0.286 120.680 121.223 -0.429 0.000 2.042 168 L HA -0.211 4.130 4.340 0.001 0.000 0.210 168 L C 2.446 178.874 176.870 -0.738 0.000 1.076 168 L CA 1.211 55.728 54.840 -0.539 0.000 0.749 168 L CB -0.592 41.215 42.059 -0.420 0.000 0.893 168 L HN 0.214 nan 8.230 nan 0.000 0.432 169 A N 0.162 122.621 122.820 -0.603 0.000 1.883 169 A HA -0.246 4.075 4.320 0.001 0.000 0.217 169 A C 2.297 179.547 177.584 -0.557 0.000 1.186 169 A CA 1.864 53.595 52.037 -0.509 0.000 0.624 169 A CB -0.397 18.155 19.000 -0.748 0.000 0.822 169 A HN 0.326 nan 8.150 nan 0.000 0.444 170 K N -1.078 118.833 120.400 -0.815 0.000 2.147 170 K HA -0.058 4.263 4.320 0.001 0.000 0.205 170 K C 1.994 178.292 176.600 -0.503 0.000 1.049 170 K CA 1.698 57.426 56.287 -0.933 0.000 0.936 170 K CB -0.238 31.472 32.500 -1.317 0.000 0.722 170 K HN 0.534 nan 8.250 nan 0.000 0.446 171 M N -0.201 119.107 119.600 -0.487 0.000 2.334 171 M HA -0.022 4.458 4.480 0.001 0.000 0.266 171 M C 1.643 177.731 176.300 -0.354 0.000 1.082 171 M CA 1.223 56.303 55.300 -0.367 0.000 1.141 171 M CB 0.267 32.636 32.600 -0.386 0.000 1.380 171 M HN 0.071 nan 8.290 nan 0.000 0.440 172 L N -0.923 119.994 121.223 -0.509 0.000 2.609 172 L HA 0.139 4.480 4.340 0.001 0.000 0.230 172 L C 0.868 177.613 176.870 -0.208 0.000 1.087 172 L CA -0.200 54.325 54.840 -0.526 0.000 0.874 172 L CB -0.045 41.264 42.059 -1.250 0.000 1.114 172 L HN 0.210 nan 8.230 nan 0.000 0.488 173 T N -0.301 114.183 114.554 -0.116 0.000 2.916 173 T HA 0.332 4.683 4.350 0.001 0.000 0.303 173 T C 0.202 174.935 174.700 0.054 0.000 1.025 173 T CA -0.355 61.767 62.100 0.037 0.000 1.142 173 T CB 1.256 70.137 68.868 0.021 0.000 0.947 173 T HN 0.142 nan 8.240 nan 0.000 0.544 174 R N 1.283 121.839 120.500 0.093 0.000 2.923 174 R HA 0.474 4.815 4.340 0.001 0.000 0.252 174 R C -0.071 176.291 176.300 0.103 0.000 1.130 174 R CA -1.176 54.973 56.100 0.081 0.000 1.043 174 R CB 1.407 31.761 30.300 0.090 0.000 1.205 174 R HN 0.599 nan 8.270 nan 0.000 0.495 175 K N 0.197 120.654 120.400 0.094 0.000 2.401 175 K HA 0.245 4.566 4.320 0.001 0.000 0.278 175 K C 0.144 176.836 176.600 0.153 0.000 1.018 175 K CA 0.093 56.483 56.287 0.170 0.000 0.981 175 K CB 0.862 33.482 32.500 0.200 0.000 0.933 175 K HN 0.707 nan 8.250 nan 0.000 0.477 176 G N -0.041 108.828 108.800 0.116 0.000 2.921 176 G HA2 0.541 4.502 3.960 0.001 0.000 0.291 176 G HA3 0.541 4.502 3.960 0.001 0.000 0.291 176 G C -1.444 173.342 174.900 -0.190 0.000 1.370 176 G CA -0.460 44.627 45.100 -0.022 0.000 0.847 176 G HN 0.445 nan 8.290 nan 0.000 0.532 177 S N -1.702 113.735 115.700 -0.439 0.000 2.537 177 S HA 0.435 4.906 4.470 0.001 0.000 0.270 177 S C 0.361 174.586 174.600 -0.625 0.000 1.142 177 S CA -0.640 57.151 58.200 -0.681 0.000 0.870 177 S CB 1.535 64.007 63.200 -1.214 0.000 1.112 177 S HN 0.465 nan 8.310 nan 0.000 0.466 178 L N 2.789 123.819 121.223 -0.322 0.000 2.446 178 L HA 0.335 4.676 4.340 0.001 0.000 0.219 178 L C -0.019 177.018 176.870 0.278 0.000 1.116 178 L CA 0.288 55.173 54.840 0.075 0.000 0.844 178 L CB -0.357 41.738 42.059 0.061 0.000 0.970 178 L HN 0.889 nan 8.230 nan 0.000 0.457 179 F N -0.167 119.850 119.950 0.112 0.000 3.090 179 F HA -0.366 4.162 4.527 0.002 0.000 0.282 179 F C 1.758 177.616 175.800 0.096 0.000 0.923 179 F CA 0.886 58.952 58.000 0.110 0.000 0.977 179 F CB -2.148 36.984 39.000 0.221 0.000 0.954 179 F HN 0.228 nan 8.300 nan 0.000 0.695 180 Q N 1.609 121.490 119.800 0.135 0.000 2.061 180 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 180 Q C 2.347 178.381 176.000 0.056 0.000 0.984 180 Q CA 2.050 57.899 55.803 0.077 0.000 0.846 180 Q CB -0.087 28.648 28.738 -0.006 0.000 0.902 180 Q HN 0.699 nan 8.270 nan 0.000 0.421 181 N N 0.323 119.040 118.700 0.030 0.000 2.289 181 N HA -0.178 4.562 4.740 0.001 0.000 0.184 181 N C 1.540 177.077 175.510 0.046 0.000 1.016 181 N CA 1.385 54.446 53.050 0.018 0.000 0.872 181 N CB -0.388 38.092 38.487 -0.012 0.000 0.973 181 N HN 0.421 nan 8.380 nan 0.000 0.433 182 I N 0.194 120.820 120.570 0.092 0.000 2.703 182 I HA -0.002 4.169 4.170 0.001 0.000 0.259 182 I C 2.184 178.349 176.117 0.081 0.000 1.151 182 I CA 0.173 61.528 61.300 0.092 0.000 1.470 182 I CB -0.012 38.068 38.000 0.133 0.000 1.112 182 I HN -0.018 nan 8.210 nan 0.000 0.437 183 L N 0.812 122.097 121.223 0.103 0.000 2.131 183 L HA -0.175 4.166 4.340 0.001 0.000 0.210 183 L C 2.833 179.706 176.870 0.005 0.000 1.092 183 L CA 1.235 56.105 54.840 0.050 0.000 0.759 183 L CB -0.558 41.532 42.059 0.051 0.000 0.903 183 L HN 0.242 nan 8.230 nan 0.000 0.435 184 A N -0.028 122.807 122.820 0.025 0.000 1.972 184 A HA -0.193 4.128 4.320 0.001 0.000 0.219 184 A C 2.182 179.786 177.584 0.032 0.000 1.169 184 A CA 1.509 53.559 52.037 0.023 0.000 0.635 184 A CB -0.222 18.794 19.000 0.027 0.000 0.810 184 A HN 0.352 nan 8.150 nan 0.000 0.446 185 K N -0.931 119.487 120.400 0.029 0.000 2.404 185 K HA 0.085 4.406 4.320 0.001 0.000 0.194 185 K C 0.867 177.480 176.600 0.021 0.000 1.023 185 K CA -0.316 55.989 56.287 0.030 0.000 1.094 185 K CB 0.232 32.746 32.500 0.023 0.000 0.841 185 K HN 0.365 nan 8.250 nan 0.000 0.523 186 R N 2.856 123.357 120.500 0.003 0.000 2.590 186 R HA 0.063 4.404 4.340 0.001 0.000 0.274 186 R C -2.283 174.007 176.300 -0.016 0.000 1.061 186 R CA -1.409 54.674 56.100 -0.029 0.000 1.081 186 R CB 0.289 30.541 30.300 -0.079 0.000 0.984 186 R HN -0.120 nan 8.270 nan 0.000 0.448 187 P HA -0.105 nan 4.420 nan 0.000 0.265 187 P C -0.561 176.728 177.300 -0.018 0.000 1.187 187 P CA 0.350 63.453 63.100 0.004 0.000 0.766 187 P CB 0.214 31.893 31.700 -0.034 0.000 0.820 188 F N 1.390 121.195 119.950 -0.241 0.000 2.545 188 F HA 0.101 4.629 4.527 0.001 0.000 0.348 188 F C 1.299 176.943 175.800 -0.261 0.000 1.163 188 F CA -0.072 57.755 58.000 -0.287 0.000 1.331 188 F CB -0.793 38.127 39.000 -0.133 0.000 1.138 188 F HN 0.155 nan 8.300 nan 0.000 0.602 189 F N 0.287 120.332 119.950 0.157 0.000 2.518 189 F HA 0.231 4.759 4.527 0.001 0.000 0.359 189 F C 1.034 176.945 175.800 0.186 0.000 1.118 189 F CA -0.723 57.351 58.000 0.123 0.000 1.287 189 F CB 0.031 39.054 39.000 0.038 0.000 1.132 189 F HN 0.407 nan 8.300 nan 0.000 0.587 190 T N -0.710 114.060 114.554 0.359 0.000 2.918 190 T HA 0.317 4.667 4.350 0.001 0.000 0.283 190 T C 0.870 175.704 174.700 0.224 0.000 1.001 190 T CA -0.869 61.370 62.100 0.232 0.000 1.041 190 T CB 1.275 70.236 68.868 0.155 0.000 1.028 190 T HN 0.635 nan 8.240 nan 0.000 0.511 191 K N 0.028 120.516 120.400 0.146 0.000 2.228 191 K HA 0.010 4.331 4.320 0.001 0.000 0.202 191 K C 2.085 178.734 176.600 0.082 0.000 1.051 191 K CA 0.661 57.013 56.287 0.109 0.000 0.960 191 K CB 0.123 32.670 32.500 0.077 0.000 0.743 191 K HN 0.568 nan 8.250 nan 0.000 0.458 192 E N -0.021 120.226 120.200 0.079 0.000 2.250 192 E HA -0.017 4.334 4.350 0.001 0.000 0.192 192 E C 1.630 178.271 176.600 0.070 0.000 0.986 192 E CA 0.495 56.931 56.400 0.060 0.000 0.849 192 E CB 0.424 30.151 29.700 0.046 0.000 0.797 192 E HN 0.363 nan 8.360 nan 0.000 0.482 193 G N 0.058 108.921 108.800 0.106 0.000 2.549 193 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 193 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 193 G C 1.298 176.296 174.900 0.162 0.000 1.677 193 G CA 0.283 45.459 45.100 0.126 0.000 0.929 193 G HN 0.225 nan 8.290 nan 0.000 0.549 194 Y N 2.098 122.456 120.300 0.096 0.000 2.165 194 Y HA -0.069 4.481 4.550 0.001 0.000 0.286 194 Y C 2.700 178.677 175.900 0.128 0.000 1.155 194 Y CA 1.810 59.965 58.100 0.092 0.000 1.164 194 Y CB -0.648 37.845 38.460 0.055 0.000 0.978 194 Y HN 0.165 nan 8.280 nan 0.000 0.513 195 G N -0.997 107.796 108.800 -0.011 0.000 2.450 195 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 195 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 195 G C 1.763 176.625 174.900 -0.064 0.000 1.130 195 G CA 1.304 46.375 45.100 -0.049 0.000 0.760 195 G HN 0.547 nan 8.290 nan 0.000 0.557 196 S N -0.502 115.184 115.700 -0.025 0.000 2.489 196 S HA 0.212 4.682 4.470 0.001 0.000 0.228 196 S C 0.942 175.520 174.600 -0.037 0.000 0.995 196 S CA -0.381 57.808 58.200 -0.019 0.000 0.934 196 S CB -0.026 63.182 63.200 0.012 0.000 0.771 196 S HN 0.087 nan 8.310 nan 0.000 0.522 197 I N 2.503 123.038 120.570 -0.059 0.000 2.648 197 I HA 0.209 4.380 4.170 0.001 0.000 0.284 197 I C 0.292 176.359 176.117 -0.082 0.000 1.153 197 I CA -0.087 61.184 61.300 -0.047 0.000 1.426 197 I CB 0.545 38.546 38.000 0.002 0.000 1.381 197 I HN -0.040 nan 8.210 nan 0.000 0.571 198 K N 6.749 127.093 120.400 -0.093 0.000 2.416 198 K HA 0.163 4.484 4.320 0.001 0.000 0.283 198 K C -0.782 175.734 176.600 -0.140 0.000 1.037 198 K CA 0.177 56.366 56.287 -0.164 0.000 0.995 198 K CB 0.304 32.609 32.500 -0.325 0.000 0.938 198 K HN 0.265 nan 8.250 nan 0.000 0.475 199 K N 3.951 124.311 120.400 -0.067 0.000 2.376 199 K HA 0.411 4.732 4.320 0.001 0.000 0.257 199 K C -0.669 176.018 176.600 0.146 0.000 0.939 199 K CA -0.862 55.509 56.287 0.141 0.000 0.809 199 K CB 1.743 34.334 32.500 0.152 0.000 1.121 199 K HN 0.274 nan 8.250 nan 0.000 0.425 200 I N 2.601 123.330 120.570 0.265 0.000 2.382 200 I HA 0.185 4.356 4.170 0.001 0.000 0.286 200 I C -0.864 175.530 176.117 0.461 0.000 1.002 200 I CA -0.711 60.773 61.300 0.307 0.000 1.135 200 I CB 0.907 39.073 38.000 0.277 0.000 1.288 200 I HN 0.470 nan 8.210 nan 0.000 0.448 201 Y N 6.993 127.467 120.300 0.290 0.000 2.385 201 Y HA 0.607 5.157 4.550 0.001 0.000 0.341 201 Y C -0.551 175.571 175.900 0.370 0.000 0.965 201 Y CA -0.565 57.713 58.100 0.297 0.000 1.180 201 Y CB 0.867 39.390 38.460 0.105 0.000 1.139 201 Y HN 0.296 nan 8.280 nan 0.000 0.502 202 V N 7.523 127.540 119.914 0.173 0.000 2.427 202 V HA 0.395 4.516 4.120 0.001 0.000 0.286 202 V C -0.553 175.619 176.094 0.131 0.000 1.034 202 V CA -0.607 61.815 62.300 0.203 0.000 0.893 202 V CB 0.620 32.478 31.823 0.060 0.000 0.982 202 V HN 0.826 nan 8.190 nan 0.000 0.452 203 W N 2.793 124.074 121.300 -0.032 0.000 3.005 203 W HA 0.680 5.340 4.660 0.001 0.000 0.343 203 W C -1.515 175.012 176.519 0.013 0.000 1.243 203 W CA -0.959 56.369 57.345 -0.029 0.000 1.186 203 W CB 1.436 30.982 29.460 0.143 0.000 1.453 203 W HN 0.546 nan 8.180 nan 0.000 0.575 204 T N 1.144 115.649 114.554 -0.082 0.000 2.886 204 T HA 0.235 4.585 4.350 0.001 0.000 0.292 204 T C 0.448 175.022 174.700 -0.211 0.000 1.012 204 T CA -0.016 61.888 62.100 -0.326 0.000 0.982 204 T CB 1.062 69.833 68.868 -0.161 0.000 1.018 204 T HN 0.422 nan 8.240 nan 0.000 0.451 205 D N 2.907 123.051 120.400 -0.427 0.000 2.371 205 D HA -0.063 4.577 4.640 0.001 0.000 0.221 205 D C 1.232 177.553 176.300 0.034 0.000 0.986 205 D CA 0.627 54.581 54.000 -0.078 0.000 0.899 205 D CB 0.211 40.944 40.800 -0.112 0.000 0.902 205 D HN 0.471 nan 8.370 nan 0.000 0.530 206 Q N 0.183 119.974 119.800 -0.014 0.000 2.403 206 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 206 Q C 0.052 176.079 176.000 0.046 0.000 0.932 206 Q CA 0.132 55.943 55.803 0.013 0.000 0.945 206 Q CB 0.008 28.734 28.738 -0.020 0.000 1.045 206 Q HN 0.393 nan 8.270 nan 0.000 0.511 207 D N 1.807 122.264 120.400 0.095 0.000 2.401 207 D HA -0.053 4.588 4.640 0.001 0.000 0.254 207 D C 0.474 176.822 176.300 0.081 0.000 1.192 207 D CA 0.293 54.361 54.000 0.114 0.000 0.885 207 D CB 0.852 41.791 40.800 0.231 0.000 1.147 207 D HN -0.045 nan 8.370 nan 0.000 0.478 208 E N 3.251 123.453 120.200 0.002 0.000 2.465 208 E HA 0.064 4.415 4.350 0.001 0.000 0.191 208 E C 0.811 177.298 176.600 -0.187 0.000 1.053 208 E CA 0.155 56.541 56.400 -0.024 0.000 0.869 208 E CB 0.534 30.230 29.700 -0.007 0.000 0.977 208 E HN 0.578 nan 8.360 nan 0.000 0.483 209 I N -1.836 118.509 120.570 -0.376 0.000 4.046 209 I HA 0.038 4.209 4.170 0.001 0.000 0.285 209 I C 0.419 176.340 176.117 -0.327 0.000 1.183 209 I CA 0.127 60.883 61.300 -0.906 0.000 1.337 209 I CB 0.143 37.521 38.000 -1.037 0.000 1.478 209 I HN -0.170 nan 8.210 nan 0.000 0.452 210 F N 4.398 124.161 119.950 -0.313 0.000 2.605 210 F HA 0.383 4.911 4.527 0.001 0.000 0.352 210 F C 0.394 176.321 175.800 0.211 0.000 1.236 210 F CA -1.199 56.851 58.000 0.083 0.000 1.267 210 F CB -0.865 38.307 39.000 0.287 0.000 1.632 210 F HN -0.112 nan 8.300 nan 0.000 0.639 211 L N 3.736 125.136 121.223 0.296 0.000 2.499 211 L HA -0.030 4.311 4.340 0.001 0.000 0.281 211 L C -0.891 176.175 176.870 0.327 0.000 1.234 211 L CA -1.228 53.775 54.840 0.271 0.000 0.839 211 L CB 0.202 42.392 42.059 0.219 0.000 1.104 211 L HN 0.204 nan 8.230 nan 0.000 0.500 212 P HA -0.217 nan 4.420 nan 0.000 0.216 212 P C 1.297 178.718 177.300 0.201 0.000 1.150 212 P CA 1.152 64.471 63.100 0.364 0.000 0.843 212 P CB 0.146 32.066 31.700 0.368 0.000 0.787 213 E N -1.450 118.860 120.200 0.183 0.000 2.085 213 E HA -0.221 4.130 4.350 0.001 0.000 0.194 213 E C 1.807 178.504 176.600 0.161 0.000 0.994 213 E CA 0.987 57.472 56.400 0.142 0.000 0.801 213 E CB -0.488 29.284 29.700 0.120 0.000 0.743 213 E HN 0.137 nan 8.360 nan 0.000 0.453 214 F N 1.681 121.658 119.950 0.046 0.000 2.146 214 F HA -0.115 4.413 4.527 0.001 0.000 0.298 214 F C 2.273 178.139 175.800 0.109 0.000 1.096 214 F CA 1.463 59.483 58.000 0.034 0.000 1.275 214 F CB -0.228 38.736 39.000 -0.060 0.000 1.008 214 F HN 0.002 nan 8.300 nan 0.000 0.480 215 Q N 0.107 119.831 119.800 -0.126 0.000 2.119 215 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 215 Q C 2.364 178.025 176.000 -0.566 0.000 0.972 215 Q CA 1.637 57.248 55.803 -0.319 0.000 0.847 215 Q CB -0.285 28.365 28.738 -0.146 0.000 0.903 215 Q HN 0.459 nan 8.270 nan 0.000 0.433 216 L N -1.046 119.920 121.223 -0.430 0.000 2.217 216 L HA -0.121 4.220 4.340 0.001 0.000 0.211 216 L C 2.135 178.853 176.870 -0.253 0.000 1.107 216 L CA 0.653 55.266 54.840 -0.379 0.000 0.783 216 L CB -0.340 41.618 42.059 -0.168 0.000 0.919 216 L HN 0.334 nan 8.230 nan 0.000 0.442 217 W N 0.931 122.041 121.300 -0.316 0.000 2.381 217 W HA -0.196 4.465 4.660 0.002 0.000 0.301 217 W C 2.464 178.780 176.519 -0.339 0.000 1.205 217 W CA 1.368 58.556 57.345 -0.263 0.000 1.285 217 W CB -0.033 29.303 29.460 -0.206 0.000 1.133 217 W HN 0.099 nan 8.180 nan 0.000 0.521 218 Q N 0.121 119.626 119.800 -0.492 0.000 2.079 218 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 218 Q C 2.238 177.839 176.000 -0.666 0.000 0.974 218 Q CA 2.049 57.447 55.803 -0.675 0.000 0.840 218 Q CB -0.487 27.924 28.738 -0.544 0.000 0.898 218 Q HN 0.410 nan 8.270 nan 0.000 0.430 219 I N 0.774 120.912 120.570 -0.720 0.000 2.264 219 I HA -0.274 3.897 4.170 0.001 0.000 0.248 219 I C 2.402 178.250 176.117 -0.448 0.000 1.111 219 I CA 1.205 62.117 61.300 -0.647 0.000 1.382 219 I CB -0.152 37.461 38.000 -0.645 0.000 1.060 219 I HN 0.205 nan 8.210 nan 0.000 0.418 220 E N 1.334 121.277 120.200 -0.428 0.000 2.158 220 E HA -0.218 4.133 4.350 0.001 0.000 0.191 220 E C 1.771 178.155 176.600 -0.361 0.000 0.982 220 E CA 1.341 57.541 56.400 -0.333 0.000 0.823 220 E CB -0.256 29.281 29.700 -0.272 0.000 0.766 220 E HN 0.362 nan 8.360 nan 0.000 0.468 221 N N -1.006 117.359 118.700 -0.558 0.000 2.188 221 N HA -0.164 4.577 4.740 0.001 0.000 0.184 221 N C -0.635 174.786 175.510 -0.148 0.000 1.018 221 N CA 0.935 53.701 53.050 -0.474 0.000 0.858 221 N CB 0.035 37.977 38.487 -0.909 0.000 0.989 221 N HN 0.208 nan 8.380 nan 0.000 0.426 222 Y N 0.185 120.279 120.300 -0.344 0.000 2.294 222 Y HA 0.367 4.917 4.550 0.001 0.000 0.329 222 Y C -1.388 174.350 175.900 -0.270 0.000 1.135 222 Y CA -1.277 56.679 58.100 -0.240 0.000 1.213 222 Y CB 0.302 38.644 38.460 -0.196 0.000 1.141 222 Y HN -0.253 nan 8.280 nan 0.000 0.446 223 K N 7.175 127.356 120.400 -0.364 0.000 2.436 223 K HA 0.251 4.572 4.320 0.001 0.000 0.282 223 K C -2.409 173.934 176.600 -0.429 0.000 1.044 223 K CA -1.165 54.906 56.287 -0.360 0.000 1.028 223 K CB 0.122 32.468 32.500 -0.255 0.000 0.919 223 K HN 0.382 nan 8.250 nan 0.000 0.474 224 P HA 0.058 nan 4.420 nan 0.000 0.272 224 P C 0.019 177.224 177.300 -0.158 0.000 1.240 224 P CA -0.345 62.611 63.100 -0.240 0.000 0.791 224 P CB 0.674 32.308 31.700 -0.110 0.000 0.978 225 D N 0.307 120.649 120.400 -0.098 0.000 2.219 225 D HA -0.050 4.591 4.640 0.001 0.000 0.205 225 D C 0.278 176.587 176.300 0.015 0.000 0.970 225 D CA 1.505 55.482 54.000 -0.039 0.000 0.851 225 D CB 0.382 41.175 40.800 -0.013 0.000 0.943 225 D HN 0.364 nan 8.370 nan 0.000 0.488 226 K N 0.034 120.459 120.400 0.040 0.000 2.546 226 K HA 0.436 4.756 4.320 0.001 0.000 0.264 226 K C -1.378 175.249 176.600 0.046 0.000 0.937 226 K CA -0.577 55.717 56.287 0.011 0.000 0.833 226 K CB 3.474 35.998 32.500 0.040 0.000 1.378 226 K HN -0.279 nan 8.250 nan 0.000 0.432 227 V N 2.645 122.537 119.914 -0.037 0.000 2.540 227 V HA 0.451 4.572 4.120 0.001 0.000 0.302 227 V C -1.479 174.622 176.094 0.012 0.000 1.035 227 V CA -0.830 61.551 62.300 0.135 0.000 0.873 227 V CB 1.258 33.170 31.823 0.148 0.000 0.992 227 V HN 0.616 nan 8.190 nan 0.000 0.428 228 Y N 2.946 123.410 120.300 0.275 0.000 2.350 228 Y HA 0.539 5.090 4.550 0.001 0.000 0.338 228 Y C 0.122 176.111 175.900 0.148 0.000 0.961 228 Y CA -0.645 57.558 58.100 0.171 0.000 1.100 228 Y CB 1.955 40.484 38.460 0.116 0.000 1.179 228 Y HN 0.486 nan 8.280 nan 0.000 0.454 229 K N 3.403 123.893 120.400 0.150 0.000 2.307 229 K HA 0.628 4.949 4.320 0.001 0.000 0.263 229 K C -1.540 174.980 176.600 -0.133 0.000 0.973 229 K CA -0.575 55.610 56.287 -0.171 0.000 0.846 229 K CB 1.076 33.393 32.500 -0.304 0.000 1.100 229 K HN 0.527 nan 8.250 nan 0.000 0.438 230 V N 4.456 124.257 119.914 -0.188 0.000 2.432 230 V HA 0.142 4.262 4.120 0.001 0.000 0.275 230 V C -0.009 175.978 176.094 -0.178 0.000 1.043 230 V CA -0.643 61.574 62.300 -0.138 0.000 0.925 230 V CB 1.256 33.001 31.823 -0.130 0.000 0.985 230 V HN 0.753 nan 8.190 nan 0.000 0.466 231 E N 3.504 123.631 120.200 -0.122 0.000 2.289 231 E HA 0.523 4.874 4.350 0.001 0.000 0.278 231 E C 0.746 177.294 176.600 -0.088 0.000 1.032 231 E CA 0.942 57.276 56.400 -0.110 0.000 0.854 231 E CB 1.206 30.862 29.700 -0.074 0.000 1.046 231 E HN 1.003 nan 8.360 nan 0.000 0.409 232 G N 2.304 111.052 108.800 -0.086 0.000 2.584 232 G HA2 0.091 4.051 3.960 0.001 0.000 0.229 232 G HA3 0.091 4.051 3.960 0.001 0.000 0.229 232 G C 0.416 175.276 174.900 -0.067 0.000 1.320 232 G CA -0.208 44.855 45.100 -0.062 0.000 0.891 232 G HN 1.195 nan 8.290 nan 0.000 0.573 233 G N -0.962 107.809 108.800 -0.049 0.000 2.698 233 G HA2 0.428 4.388 3.960 0.001 0.000 0.233 233 G HA3 0.428 4.388 3.960 0.001 0.000 0.233 233 G C -0.131 174.745 174.900 -0.040 0.000 1.352 233 G CA 1.061 46.132 45.100 -0.049 0.000 0.879 233 G HN 2.788 nan 8.290 nan 0.000 0.567 234 D N -3.609 116.765 120.400 -0.044 0.000 2.904 234 D HA 0.491 5.131 4.640 0.001 0.000 0.290 234 D C 0.948 177.233 176.300 -0.025 0.000 1.180 234 D CA 0.158 54.144 54.000 -0.024 0.000 1.065 234 D CB -0.105 40.684 40.800 -0.017 0.000 1.386 234 D HN 0.546 nan 8.370 nan 0.000 0.599 235 H N -0.577 118.406 119.070 -0.146 0.000 2.421 235 H HA 0.102 4.659 4.556 0.001 0.000 0.298 235 H C 0.011 175.203 175.328 -0.226 0.000 1.087 235 H CA 1.263 57.187 56.048 -0.206 0.000 1.330 235 H CB 0.230 29.829 29.762 -0.271 0.000 1.388 235 H HN -0.040 nan 8.280 nan 0.000 0.526 236 K N 1.572 121.816 120.400 -0.260 0.000 2.333 236 K HA 0.083 4.404 4.320 0.001 0.000 0.241 236 K C 0.925 177.437 176.600 -0.145 0.000 1.193 236 K CA -0.027 56.073 56.287 -0.312 0.000 1.142 236 K CB -0.129 32.097 32.500 -0.456 0.000 1.731 236 K HN 0.396 nan 8.250 nan 0.000 0.344 237 L N 0.936 122.115 121.223 -0.074 0.000 2.265 237 L HA -0.216 4.125 4.340 0.001 0.000 0.215 237 L C 2.420 179.321 176.870 0.052 0.000 1.117 237 L CA 1.070 55.873 54.840 -0.062 0.000 0.782 237 L CB -0.139 41.766 42.059 -0.256 0.000 0.914 237 L HN 0.460 nan 8.230 nan 0.000 0.441 238 Q N 0.264 120.147 119.800 0.137 0.000 2.436 238 Q HA -0.110 4.231 4.340 0.001 0.000 0.209 238 Q C 1.725 177.700 176.000 -0.041 0.000 0.965 238 Q CA 1.298 57.133 55.803 0.052 0.000 0.910 238 Q CB 0.013 28.713 28.738 -0.065 0.000 0.980 238 Q HN 0.552 nan 8.270 nan 0.000 0.491 239 L N 0.683 121.869 121.223 -0.061 0.000 2.362 239 L HA 0.050 4.391 4.340 0.001 0.000 0.204 239 L C 2.293 179.154 176.870 -0.015 0.000 1.060 239 L CA 1.336 56.155 54.840 -0.036 0.000 0.827 239 L CB -0.134 41.932 42.059 0.011 0.000 1.027 239 L HN 0.247 nan 8.230 nan 0.000 0.474 240 T N -4.045 110.497 114.554 -0.021 0.000 3.051 240 T HA 0.084 4.434 4.350 0.001 0.000 0.255 240 T C 1.147 175.833 174.700 -0.024 0.000 1.085 240 T CA 0.278 62.369 62.100 -0.016 0.000 1.109 240 T CB 0.224 69.081 68.868 -0.020 0.000 0.921 240 T HN -0.062 nan 8.240 nan 0.000 0.488 241 K N 1.257 121.638 120.400 -0.031 0.000 3.165 241 K HA 0.290 4.611 4.320 0.001 0.000 0.206 241 K C 0.826 177.409 176.600 -0.028 0.000 1.123 241 K CA -0.051 56.215 56.287 -0.036 0.000 0.978 241 K CB 0.552 33.019 32.500 -0.056 0.000 0.749 241 K HN 0.235 nan 8.250 nan 0.000 0.454 242 T N 0.753 115.295 114.554 -0.021 0.000 2.665 242 T HA -0.194 4.157 4.350 0.001 0.000 0.268 242 T C 1.794 176.478 174.700 -0.028 0.000 1.035 242 T CA 1.354 63.444 62.100 -0.018 0.000 1.151 242 T CB 0.169 69.020 68.868 -0.028 0.000 0.862 242 T HN 0.305 nan 8.240 nan 0.000 0.438 243 K N 0.808 121.191 120.400 -0.028 0.000 2.097 243 K HA -0.150 4.171 4.320 0.001 0.000 0.205 243 K C 2.105 178.684 176.600 -0.035 0.000 1.050 243 K CA 1.398 57.668 56.287 -0.028 0.000 0.938 243 K CB -0.039 32.449 32.500 -0.019 0.000 0.718 243 K HN 0.236 nan 8.250 nan 0.000 0.442 244 E N 0.873 121.050 120.200 -0.039 0.000 2.072 244 E HA -0.124 4.227 4.350 0.001 0.000 0.191 244 E C 1.908 178.464 176.600 -0.074 0.000 0.985 244 E CA 0.911 57.281 56.400 -0.049 0.000 0.801 244 E CB -0.043 29.628 29.700 -0.049 0.000 0.750 244 E HN 0.258 nan 8.360 nan 0.000 0.452 245 I N 0.625 121.155 120.570 -0.067 0.000 2.252 245 I HA -0.151 4.020 4.170 0.001 0.000 0.245 245 I C 2.164 178.210 176.117 -0.118 0.000 1.102 245 I CA 1.199 62.453 61.300 -0.075 0.000 1.385 245 I CB -1.382 36.622 38.000 0.006 0.000 1.064 245 I HN 0.048 nan 8.210 nan 0.000 0.414 246 A N 0.401 123.158 122.820 -0.105 0.000 1.972 246 A HA -0.183 4.138 4.320 0.001 0.000 0.219 246 A C 2.219 179.740 177.584 -0.104 0.000 1.169 246 A CA 1.291 53.247 52.037 -0.134 0.000 0.635 246 A CB -0.497 18.452 19.000 -0.084 0.000 0.810 246 A HN 0.476 nan 8.150 nan 0.000 0.446 247 E N -0.275 119.880 120.200 -0.075 0.000 2.072 247 E HA -0.125 4.226 4.350 0.001 0.000 0.191 247 E C 1.852 178.396 176.600 -0.093 0.000 0.985 247 E CA 1.126 57.495 56.400 -0.051 0.000 0.801 247 E CB -0.271 29.408 29.700 -0.036 0.000 0.750 247 E HN 0.700 nan 8.360 nan 0.000 0.452 248 I N 1.138 121.597 120.570 -0.185 0.000 2.226 248 I HA -0.283 3.888 4.170 0.001 0.000 0.245 248 I C 2.322 178.294 176.117 -0.243 0.000 1.100 248 I CA 1.062 62.143 61.300 -0.365 0.000 1.374 248 I CB -0.197 37.498 38.000 -0.509 0.000 1.057 248 I HN 0.118 nan 8.210 nan 0.000 0.413 249 L N -0.002 121.108 121.223 -0.188 0.000 2.201 249 L HA -0.205 4.136 4.340 0.001 0.000 0.212 249 L C 2.585 179.478 176.870 0.038 0.000 1.105 249 L CA 0.877 55.634 54.840 -0.138 0.000 0.775 249 L CB -0.486 41.264 42.059 -0.515 0.000 0.913 249 L HN 0.286 nan 8.230 nan 0.000 0.440 250 Q N 0.751 120.562 119.800 0.017 0.000 2.079 250 Q HA -0.239 4.102 4.340 0.001 0.000 0.200 250 Q C 2.019 178.109 176.000 0.150 0.000 0.974 250 Q CA 1.754 57.653 55.803 0.159 0.000 0.840 250 Q CB -0.060 28.771 28.738 0.156 0.000 0.898 250 Q HN 0.428 nan 8.270 nan 0.000 0.430 251 E N -1.130 119.123 120.200 0.088 0.000 2.110 251 E HA -0.140 4.210 4.350 0.001 0.000 0.193 251 E C 1.767 178.457 176.600 0.150 0.000 0.988 251 E CA 1.267 57.729 56.400 0.104 0.000 0.804 251 E CB 0.102 29.861 29.700 0.099 0.000 0.745 251 E HN 0.273 nan 8.360 nan 0.000 0.458 252 V N 0.966 120.995 119.914 0.191 0.000 2.427 252 V HA -0.238 3.882 4.120 0.001 0.000 0.248 252 V C 2.370 178.635 176.094 0.286 0.000 1.051 252 V CA 1.685 64.182 62.300 0.328 0.000 1.048 252 V CB -0.594 31.417 31.823 0.312 0.000 0.666 252 V HN 0.420 nan 8.190 nan 0.000 0.456 253 A N -0.074 122.887 122.820 0.236 0.000 1.933 253 A HA -0.236 4.085 4.320 0.001 0.000 0.218 253 A C 1.914 179.562 177.584 0.105 0.000 1.175 253 A CA 1.966 54.098 52.037 0.158 0.000 0.628 253 A CB -0.529 18.629 19.000 0.264 0.000 0.814 253 A HN 0.545 nan 8.150 nan 0.000 0.444 254 D N -0.897 119.557 120.400 0.091 0.000 2.269 254 D HA -0.034 4.607 4.640 0.001 0.000 0.208 254 D C 1.669 177.935 176.300 -0.055 0.000 0.963 254 D CA 1.603 55.613 54.000 0.017 0.000 0.864 254 D CB -0.202 40.611 40.800 0.022 0.000 0.936 254 D HN 0.459 nan 8.370 nan 0.000 0.505 255 T N -0.810 113.672 114.554 -0.121 0.000 3.021 255 T HA 0.025 4.376 4.350 0.001 0.000 0.245 255 T C 0.328 174.735 174.700 -0.488 0.000 1.028 255 T CA 0.354 62.227 62.100 -0.379 0.000 1.139 255 T CB 0.095 68.582 68.868 -0.635 0.000 0.884 255 T HN 0.006 nan 8.240 nan 0.000 0.457 256 Y N 2.990 123.306 120.300 0.027 0.000 2.342 256 Y HA 0.571 5.122 4.550 0.001 0.000 0.334 256 Y C 0.351 176.244 175.900 -0.011 0.000 1.067 256 Y CA -1.494 56.612 58.100 0.011 0.000 1.128 256 Y CB 0.887 39.358 38.460 0.018 0.000 1.200 256 Y HN 0.324 nan 8.280 nan 0.000 0.464 257 N N 0.000 118.782 118.700 0.136 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.089 53.050 0.065 0.000 0.885 257 N CB 0.000 38.503 38.487 0.027 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667