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 1scq_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 GGDHLLQLTK 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 0.000 177.526 177.584 -0.096 0.000 1.274 2 A CA 0.000 51.875 52.037 -0.270 0.000 0.836 2 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 3 F N 0.179 120.160 119.950 0.052 0.000 2.458 3 F HA 0.870 5.398 4.527 0.001 0.000 0.330 3 F C 0.747 176.656 175.800 0.183 0.000 1.082 3 F CA -0.439 57.602 58.000 0.069 0.000 0.995 3 F CB 2.021 40.990 39.000 -0.052 0.000 1.170 3 F HN 1.059 nan 8.300 nan 0.000 0.478 4 A N 0.943 124.111 122.820 0.580 0.000 2.566 4 A HA 0.534 4.855 4.320 0.001 0.000 0.292 4 A C -1.780 175.814 177.584 0.017 0.000 1.112 4 A CA -0.648 51.437 52.037 0.080 0.000 0.707 4 A CB 1.301 20.094 19.000 -0.346 0.000 1.302 4 A HN 0.903 nan 8.150 nan 0.000 0.409 5 H N 0.619 119.562 119.070 -0.211 0.000 2.641 5 H HA 0.557 5.114 4.556 0.001 0.000 0.295 5 H C -1.478 173.686 175.328 -0.274 0.000 1.070 5 H CA -0.537 55.441 56.048 -0.117 0.000 1.257 5 H CB 0.212 29.966 29.762 -0.014 0.000 1.393 5 H HN 0.438 nan 8.280 nan 0.000 0.464 6 F N 4.229 124.260 119.950 0.136 0.000 2.404 6 F HA 0.224 4.752 4.527 0.002 0.000 0.345 6 F C -0.085 175.608 175.800 -0.178 0.000 1.110 6 F CA -0.660 57.282 58.000 -0.096 0.000 1.130 6 F CB 1.408 40.297 39.000 -0.185 0.000 1.129 6 F HN 0.234 nan 8.300 nan 0.000 0.500 7 V N 5.538 125.358 119.914 -0.156 0.000 2.304 7 V HA 0.254 4.375 4.120 0.001 0.000 0.278 7 V C -0.146 175.708 176.094 -0.400 0.000 1.018 7 V CA -0.733 61.361 62.300 -0.343 0.000 0.814 7 V CB 0.872 32.450 31.823 -0.409 0.000 1.021 7 V HN 0.518 nan 8.190 nan 0.000 0.440 8 L N 6.195 127.081 121.223 -0.561 0.000 2.315 8 L HA 0.488 4.829 4.340 0.001 0.000 0.283 8 L C -0.317 176.207 176.870 -0.577 0.000 1.089 8 L CA 0.026 54.285 54.840 -0.967 0.000 0.833 8 L CB 0.473 41.415 42.059 -1.862 0.000 1.170 8 L HN 0.480 nan 8.230 nan 0.000 0.442 9 I N 3.025 123.421 120.570 -0.291 0.000 2.330 9 I HA 0.203 4.373 4.170 0.001 0.000 0.289 9 I C 0.309 176.565 176.117 0.231 0.000 1.001 9 I CA -0.789 60.469 61.300 -0.071 0.000 1.193 9 I CB 0.978 38.889 38.000 -0.148 0.000 1.345 9 I HN 0.604 nan 8.210 nan 0.000 0.461 10 H N 2.773 122.041 119.070 0.331 0.000 2.544 10 H HA 0.445 5.002 4.556 0.001 0.000 0.365 10 H C 0.063 175.453 175.328 0.104 0.000 1.268 10 H CA -0.620 55.518 56.048 0.151 0.000 1.400 10 H CB 0.596 30.363 29.762 0.009 0.000 1.538 10 H HN 0.461 nan 8.280 nan 0.000 0.597 11 T N 0.330 114.994 114.554 0.184 0.000 2.862 11 T HA 0.354 4.704 4.350 0.001 0.000 0.276 11 T C 0.715 175.675 174.700 0.433 0.000 0.974 11 T CA -0.583 61.654 62.100 0.227 0.000 0.966 11 T CB 0.073 68.963 68.868 0.038 0.000 1.072 11 T HN 0.658 nan 8.240 nan 0.000 0.538 12 I N -0.125 120.679 120.570 0.390 0.000 3.045 12 I HA 0.167 4.337 4.170 0.001 0.000 0.288 12 I C 1.067 177.398 176.117 0.358 0.000 1.238 12 I CA -0.683 60.806 61.300 0.315 0.000 1.396 12 I CB -0.416 37.645 38.000 0.102 0.000 1.355 12 I HN 0.868 nan 8.210 nan 0.000 0.601 13 C N 1.129 120.605 119.300 0.293 0.000 4.663 13 C HA -0.212 4.249 4.460 0.001 0.000 0.272 13 C C 0.740 175.933 174.990 0.339 0.000 1.566 13 C CA 1.380 60.579 59.018 0.302 0.000 1.735 13 C CB -3.641 24.290 27.740 0.319 0.000 1.857 13 C HN 0.987 nan 8.230 nan 0.000 0.674 14 H N -1.069 118.070 119.070 0.114 0.000 3.117 14 H HA 0.750 5.307 4.556 0.001 0.000 0.288 14 H C 0.691 175.749 175.328 -0.450 0.000 1.604 14 H CA 0.786 56.772 56.048 -0.103 0.000 1.488 14 H CB 0.627 30.188 29.762 -0.334 0.000 1.813 14 H HN 0.404 nan 8.280 nan 0.000 0.817 15 G N -1.613 106.673 108.800 -0.856 0.000 2.870 15 G HA2 0.469 4.430 3.960 0.001 0.000 0.299 15 G HA3 0.469 4.430 3.960 0.001 0.000 0.299 15 G C 0.098 174.566 174.900 -0.720 0.000 1.324 15 G CA -0.182 44.392 45.100 -0.877 0.000 0.808 15 G HN 0.654 nan 8.290 nan 0.000 0.535 16 A N -0.316 122.435 122.820 -0.116 0.000 2.015 16 A HA 0.060 4.381 4.320 0.001 0.000 0.219 16 A C 1.960 179.633 177.584 0.148 0.000 1.163 16 A CA 1.921 54.075 52.037 0.196 0.000 0.646 16 A CB -0.992 18.151 19.000 0.240 0.000 0.806 16 A HN 0.983 nan 8.150 nan 0.000 0.448 17 W N -0.789 120.571 121.300 0.100 0.000 2.359 17 W HA -0.199 4.462 4.660 0.001 0.000 0.275 17 W C 1.227 177.814 176.519 0.113 0.000 1.217 17 W CA 0.971 58.365 57.345 0.082 0.000 1.196 17 W CB -0.967 28.479 29.460 -0.024 0.000 1.129 17 W HN 0.318 nan 8.180 nan 0.000 0.566 18 I N 0.234 120.520 120.570 -0.474 0.000 3.083 18 I HA -0.115 4.055 4.170 0.001 0.000 0.273 18 I C 0.996 176.859 176.117 -0.424 0.000 1.297 18 I CA 0.769 61.754 61.300 -0.524 0.000 1.452 18 I CB -0.632 36.785 38.000 -0.973 0.000 1.078 18 I HN -0.002 nan 8.210 nan 0.000 0.484 19 W N -1.163 120.133 121.300 -0.006 0.000 3.123 19 W HA 0.192 4.854 4.660 0.002 0.000 0.383 19 W C 2.125 178.643 176.519 -0.002 0.000 1.102 19 W CA 0.186 57.497 57.345 -0.056 0.000 1.865 19 W CB -0.817 28.591 29.460 -0.087 0.000 1.111 19 W HN 0.347 nan 8.180 nan 0.000 0.621 20 H N -0.505 118.681 119.070 0.194 0.000 2.489 20 H HA -0.052 4.505 4.556 0.001 0.000 0.295 20 H C 1.598 176.995 175.328 0.114 0.000 1.082 20 H CA 1.796 57.939 56.048 0.159 0.000 1.295 20 H CB 0.033 29.894 29.762 0.164 0.000 1.380 20 H HN 0.085 nan 8.280 nan 0.000 0.548 21 K N -0.301 119.825 120.400 -0.456 0.000 2.141 21 K HA 0.067 4.388 4.320 0.001 0.000 0.202 21 K C 1.983 178.520 176.600 -0.105 0.000 1.045 21 K CA 0.636 56.728 56.287 -0.326 0.000 0.971 21 K CB 0.023 32.293 32.500 -0.382 0.000 0.795 21 K HN 0.109 nan 8.250 nan 0.000 0.459 22 L N 2.557 123.761 121.223 -0.033 0.000 2.017 22 L HA -0.163 4.178 4.340 0.001 0.000 0.208 22 L C 2.249 179.103 176.870 -0.028 0.000 1.073 22 L CA 1.845 56.685 54.840 -0.001 0.000 0.745 22 L CB -0.409 41.712 42.059 0.104 0.000 0.894 22 L HN 0.042 nan 8.230 nan 0.000 0.432 23 K N -0.151 120.257 120.400 0.014 0.000 2.000 23 K HA -0.196 4.125 4.320 0.001 0.000 0.218 23 K C -0.509 176.086 176.600 -0.008 0.000 1.053 23 K CA 2.458 58.740 56.287 -0.009 0.000 0.946 23 K CB -1.298 31.227 32.500 0.042 0.000 0.723 23 K HN 0.321 nan 8.250 nan 0.000 0.446 24 P HA -0.197 nan 4.420 nan 0.000 0.216 24 P C 1.583 178.878 177.300 -0.008 0.000 1.150 24 P CA 1.117 64.220 63.100 0.004 0.000 0.837 24 P CB -0.078 31.630 31.700 0.014 0.000 0.786 25 L N -0.447 120.764 121.223 -0.019 0.000 2.046 25 L HA -0.104 4.237 4.340 0.001 0.000 0.208 25 L C 2.626 179.490 176.870 -0.011 0.000 1.077 25 L CA 1.557 56.385 54.840 -0.020 0.000 0.747 25 L CB -1.592 40.448 42.059 -0.032 0.000 0.896 25 L HN -0.163 nan 8.230 nan 0.000 0.432 26 L N -0.770 120.434 121.223 -0.033 0.000 2.083 26 L HA -0.228 4.112 4.340 0.001 0.000 0.209 26 L C 2.487 179.418 176.870 0.101 0.000 1.083 26 L CA 1.539 56.377 54.840 -0.004 0.000 0.752 26 L CB -0.478 41.492 42.059 -0.148 0.000 0.899 26 L HN 0.382 nan 8.230 nan 0.000 0.433 27 E N 0.052 120.273 120.200 0.035 0.000 2.106 27 E HA -0.168 4.183 4.350 0.001 0.000 0.192 27 E C 2.194 178.769 176.600 -0.042 0.000 0.984 27 E CA 0.952 57.352 56.400 -0.000 0.000 0.806 27 E CB -0.193 29.497 29.700 -0.016 0.000 0.750 27 E HN 0.477 nan 8.360 nan 0.000 0.458 28 A N 0.953 123.762 122.820 -0.019 0.000 2.186 28 A HA -0.117 4.203 4.320 0.001 0.000 0.219 28 A C 1.964 179.533 177.584 -0.025 0.000 1.159 28 A CA 0.920 52.943 52.037 -0.024 0.000 0.680 28 A CB -0.364 18.631 19.000 -0.008 0.000 0.787 28 A HN 0.162 nan 8.150 nan 0.000 0.467 29 L N -2.195 119.023 121.223 -0.008 0.000 2.585 29 L HA 0.264 4.605 4.340 0.001 0.000 0.226 29 L C 1.585 178.332 176.870 -0.206 0.000 1.113 29 L CA 0.592 55.433 54.840 0.001 0.000 0.876 29 L CB 0.239 42.402 42.059 0.173 0.000 1.072 29 L HN 0.540 nan 8.230 nan 0.000 0.468 30 G N -0.914 107.678 108.800 -0.347 0.000 2.163 30 G HA2 -0.187 3.773 3.960 0.001 0.000 0.213 30 G HA3 -0.187 3.773 3.960 0.001 0.000 0.213 30 G C 0.110 174.501 174.900 -0.848 0.000 0.991 30 G CA -0.552 44.059 45.100 -0.816 0.000 0.653 30 G HN 0.329 nan 8.290 nan 0.000 0.518 31 H N -0.068 118.916 119.070 -0.144 0.000 2.482 31 H HA 0.564 5.120 4.556 0.001 0.000 0.344 31 H C 0.319 175.641 175.328 -0.010 0.000 1.151 31 H CA -0.051 56.020 56.048 0.038 0.000 1.300 31 H CB 1.826 31.784 29.762 0.327 0.000 1.494 31 H HN 0.187 nan 8.280 nan 0.000 0.542 32 K N 1.599 122.078 120.400 0.132 0.000 2.227 32 K HA 0.318 4.638 4.320 0.001 0.000 0.280 32 K C -1.458 175.201 176.600 0.098 0.000 1.041 32 K CA -0.464 55.793 56.287 -0.050 0.000 0.905 32 K CB 0.357 32.670 32.500 -0.311 0.000 1.068 32 K HN 0.285 nan 8.250 nan 0.000 0.470 33 V N 3.974 123.933 119.914 0.076 0.000 2.531 33 V HA 0.433 4.554 4.120 0.001 0.000 0.301 33 V C -0.604 175.536 176.094 0.078 0.000 1.034 33 V CA -0.848 61.532 62.300 0.133 0.000 0.865 33 V CB 1.922 33.778 31.823 0.055 0.000 0.995 33 V HN 0.866 nan 8.190 nan 0.000 0.424 34 T N 4.081 118.674 114.554 0.066 0.000 2.779 34 T HA 0.690 5.041 4.350 0.001 0.000 0.280 34 T C -0.052 174.507 174.700 -0.236 0.000 0.987 34 T CA -0.262 61.789 62.100 -0.081 0.000 0.966 34 T CB 1.506 70.213 68.868 -0.269 0.000 0.933 34 T HN 0.917 nan 8.240 nan 0.000 0.442 35 A N 4.740 127.464 122.820 -0.160 0.000 2.328 35 A HA 0.692 5.013 4.320 0.001 0.000 0.318 35 A C -0.235 177.317 177.584 -0.052 0.000 1.347 35 A CA -0.614 51.339 52.037 -0.140 0.000 0.842 35 A CB 0.094 19.090 19.000 -0.007 0.000 1.148 35 A HN 0.825 nan 8.150 nan 0.000 0.499 36 L N 1.338 122.499 121.223 -0.102 0.000 2.399 36 L HA 0.388 4.729 4.340 0.001 0.000 0.266 36 L C -0.412 176.554 176.870 0.160 0.000 1.114 36 L CA -0.770 54.051 54.840 -0.031 0.000 0.804 36 L CB 1.027 42.995 42.059 -0.152 0.000 1.146 36 L HN 0.494 nan 8.230 nan 0.000 0.451 37 D N 2.328 122.834 120.400 0.177 0.000 2.329 37 D HA 0.438 5.079 4.640 0.001 0.000 0.232 37 D C -0.143 176.318 176.300 0.268 0.000 1.088 37 D CA -0.226 53.955 54.000 0.301 0.000 0.835 37 D CB 1.402 42.317 40.800 0.191 0.000 1.078 37 D HN 0.217 nan 8.370 nan 0.000 0.495 38 L N 1.191 122.662 121.223 0.413 0.000 2.475 38 L HA 0.415 4.755 4.340 0.001 0.000 0.253 38 L C 1.104 178.105 176.870 0.220 0.000 1.198 38 L CA -0.955 53.933 54.840 0.081 0.000 0.814 38 L CB 0.340 42.192 42.059 -0.346 0.000 1.134 38 L HN 0.331 nan 8.230 nan 0.000 0.478 39 A N 1.615 124.537 122.820 0.171 0.000 2.587 39 A HA 0.269 4.590 4.320 0.001 0.000 0.233 39 A C 1.153 178.934 177.584 0.328 0.000 1.049 39 A CA 0.382 52.566 52.037 0.244 0.000 0.754 39 A CB -0.443 18.698 19.000 0.234 0.000 0.977 39 A HN 1.417 nan 8.150 nan 0.000 0.509 40 A N 2.041 124.992 122.820 0.218 0.000 2.771 40 A HA -0.056 4.265 4.320 0.001 0.000 0.294 40 A C 0.627 178.335 177.584 0.207 0.000 1.500 40 A CA 1.285 53.431 52.037 0.181 0.000 0.829 40 A CB -2.283 16.812 19.000 0.158 0.000 0.998 40 A HN 1.738 nan 8.150 nan 0.000 0.526 41 S N -1.605 114.238 115.700 0.238 0.000 2.542 41 S HA 0.808 5.279 4.470 0.001 0.000 0.293 41 S C 1.014 175.703 174.600 0.149 0.000 1.089 41 S CA 0.234 58.565 58.200 0.218 0.000 0.961 41 S CB 1.786 65.199 63.200 0.354 0.000 1.062 41 S HN 2.381 nan 8.310 nan 0.000 0.483 42 G N 1.075 109.961 108.800 0.143 0.000 2.583 42 G HA2 -0.284 3.677 3.960 0.001 0.000 0.292 42 G HA3 -0.284 3.677 3.960 0.001 0.000 0.292 42 G C 0.602 175.581 174.900 0.131 0.000 1.203 42 G CA 0.327 45.544 45.100 0.195 0.000 0.987 42 G HN 1.764 nan 8.290 nan 0.000 0.554 43 V N -0.822 119.161 119.914 0.115 0.000 3.252 43 V HA 0.511 4.632 4.120 0.001 0.000 0.350 43 V C 0.513 176.653 176.094 0.078 0.000 1.329 43 V CA 0.817 63.162 62.300 0.075 0.000 1.258 43 V CB -0.098 31.760 31.823 0.058 0.000 1.208 43 V HN 0.696 nan 8.190 nan 0.000 0.462 44 D N 2.569 123.029 120.400 0.099 0.000 2.424 44 D HA 0.205 4.846 4.640 0.001 0.000 0.244 44 D C -0.606 175.740 176.300 0.077 0.000 1.134 44 D CA -1.253 52.806 54.000 0.097 0.000 0.881 44 D CB 1.494 42.371 40.800 0.128 0.000 1.191 44 D HN 0.219 nan 8.370 nan 0.000 0.445 45 P HA -0.077 nan 4.420 nan 0.000 0.226 45 P C 0.018 177.346 177.300 0.047 0.000 1.153 45 P CA 0.525 63.653 63.100 0.048 0.000 0.777 45 P CB 0.374 32.099 31.700 0.042 0.000 0.794 46 R N 0.218 120.756 120.500 0.063 0.000 2.615 46 R HA 0.247 4.588 4.340 0.001 0.000 0.270 46 R C 0.644 176.977 176.300 0.055 0.000 1.081 46 R CA -0.189 55.947 56.100 0.060 0.000 1.154 46 R CB 0.349 30.697 30.300 0.080 0.000 1.063 46 R HN 0.101 nan 8.270 nan 0.000 0.519 47 Q N 1.509 121.328 119.800 0.031 0.000 2.306 47 Q HA 0.114 4.455 4.340 0.001 0.000 0.265 47 Q C 0.855 176.851 176.000 -0.006 0.000 1.022 47 Q CA -0.520 55.286 55.803 0.006 0.000 0.853 47 Q CB 1.824 30.545 28.738 -0.029 0.000 1.327 47 Q HN 0.511 nan 8.270 nan 0.000 0.449 48 I N 2.150 122.715 120.570 -0.009 0.000 2.236 48 I HA -0.322 3.848 4.170 0.001 0.000 0.249 48 I C 1.347 177.302 176.117 -0.269 0.000 1.102 48 I CA 1.755 63.039 61.300 -0.027 0.000 1.365 48 I CB 0.097 38.112 38.000 0.024 0.000 1.051 48 I HN 0.648 nan 8.210 nan 0.000 0.420 49 E N 0.399 120.319 120.200 -0.467 0.000 2.331 49 E HA -0.223 4.128 4.350 0.001 0.000 0.199 49 E C 1.947 178.382 176.600 -0.274 0.000 1.008 49 E CA 1.232 57.154 56.400 -0.797 0.000 0.843 49 E CB -0.229 29.229 29.700 -0.405 0.000 0.761 49 E HN 0.634 nan 8.360 nan 0.000 0.507 50 E N -0.212 119.937 120.200 -0.086 0.000 2.371 50 E HA -0.012 4.339 4.350 0.001 0.000 0.194 50 E C 0.049 176.718 176.600 0.116 0.000 1.012 50 E CA 0.100 56.522 56.400 0.037 0.000 0.860 50 E CB 0.331 30.054 29.700 0.039 0.000 0.811 50 E HN 0.160 nan 8.360 nan 0.000 0.502 51 I N 0.596 121.267 120.570 0.169 0.000 2.396 51 I HA 0.148 4.319 4.170 0.001 0.000 0.292 51 I C 1.246 177.599 176.117 0.394 0.000 0.999 51 I CA 0.017 61.465 61.300 0.247 0.000 1.310 51 I CB 1.214 39.400 38.000 0.311 0.000 1.404 51 I HN -0.049 nan 8.210 nan 0.000 0.496 52 G N 3.619 112.549 108.800 0.217 0.000 3.228 52 G HA2 0.317 4.277 3.960 0.001 0.000 0.245 52 G HA3 0.317 4.277 3.960 0.001 0.000 0.245 52 G C 0.173 175.118 174.900 0.075 0.000 1.051 52 G CA 0.381 45.619 45.100 0.230 0.000 0.809 52 G HN 0.700 nan 8.290 nan 0.000 0.531 53 S N -1.961 113.546 115.700 -0.322 0.000 2.615 53 S HA 0.414 4.885 4.470 0.001 0.000 0.268 53 S C -0.005 174.005 174.600 -0.984 0.000 1.146 53 S CA -0.586 57.308 58.200 -0.511 0.000 0.818 53 S CB 0.506 63.641 63.200 -0.110 0.000 1.111 53 S HN -0.099 nan 8.310 nan 0.000 0.465 54 F N 1.503 121.078 119.950 -0.626 0.000 2.234 54 F HA 0.068 4.596 4.527 0.001 0.000 0.299 54 F C 1.659 177.430 175.800 -0.048 0.000 1.087 54 F CA 1.820 59.686 58.000 -0.224 0.000 1.340 54 F CB -0.434 38.634 39.000 0.113 0.000 1.031 54 F HN 0.766 nan 8.300 nan 0.000 0.500 55 D N -0.415 120.070 120.400 0.142 0.000 2.117 55 D HA -0.164 4.477 4.640 0.001 0.000 0.198 55 D C 2.084 178.412 176.300 0.047 0.000 0.982 55 D CA 1.536 55.605 54.000 0.116 0.000 0.828 55 D CB -0.148 40.705 40.800 0.089 0.000 0.967 55 D HN 0.356 nan 8.370 nan 0.000 0.464 56 E N -0.442 119.749 120.200 -0.015 0.000 2.072 56 E HA -0.196 4.154 4.350 0.001 0.000 0.191 56 E C 1.821 178.436 176.600 0.024 0.000 0.985 56 E CA 0.560 56.961 56.400 0.001 0.000 0.801 56 E CB -0.199 29.494 29.700 -0.011 0.000 0.750 56 E HN 0.366 nan 8.360 nan 0.000 0.452 57 Y N 1.835 122.018 120.300 -0.195 0.000 2.193 57 Y HA -0.216 4.335 4.550 0.002 0.000 0.285 57 Y C 2.004 177.880 175.900 -0.041 0.000 1.166 57 Y CA 1.464 59.476 58.100 -0.147 0.000 1.181 57 Y CB -0.281 37.962 38.460 -0.361 0.000 0.976 57 Y HN -0.136 nan 8.280 nan 0.000 0.520 58 S N 0.795 116.385 115.700 -0.183 0.000 2.561 58 S HA -0.110 4.361 4.470 0.001 0.000 0.225 58 S C 1.732 176.284 174.600 -0.080 0.000 0.977 58 S CA 0.553 58.638 58.200 -0.191 0.000 0.926 58 S CB -0.315 62.890 63.200 0.009 0.000 0.769 58 S HN 0.547 nan 8.310 nan 0.000 0.533 59 E N 2.269 122.454 120.200 -0.025 0.000 2.119 59 E HA -0.233 4.117 4.350 0.001 0.000 0.221 59 E C -1.071 175.544 176.600 0.025 0.000 1.062 59 E CA 2.183 58.597 56.400 0.023 0.000 0.894 59 E CB -1.393 28.331 29.700 0.040 0.000 0.785 59 E HN 0.296 nan 8.360 nan 0.000 0.472 60 P HA -0.190 nan 4.420 nan 0.000 0.217 60 P C 1.776 179.099 177.300 0.039 0.000 1.158 60 P CA 1.596 64.715 63.100 0.031 0.000 0.887 60 P CB -0.298 31.413 31.700 0.019 0.000 0.792 61 L N -0.999 120.213 121.223 -0.019 0.000 2.012 61 L HA -0.168 4.172 4.340 0.001 0.000 0.210 61 L C 2.225 179.124 176.870 0.048 0.000 1.073 61 L CA 1.820 56.650 54.840 -0.016 0.000 0.748 61 L CB -1.466 40.549 42.059 -0.072 0.000 0.891 61 L HN -0.100 nan 8.230 nan 0.000 0.431 62 L N -1.014 120.247 121.223 0.063 0.000 2.012 62 L HA -0.249 4.091 4.340 0.001 0.000 0.210 62 L C 2.337 179.224 176.870 0.028 0.000 1.073 62 L CA 2.008 56.921 54.840 0.121 0.000 0.748 62 L CB -1.072 41.098 42.059 0.184 0.000 0.891 62 L HN 0.327 nan 8.230 nan 0.000 0.431 63 T N -0.642 113.942 114.554 0.050 0.000 2.867 63 T HA -0.186 4.165 4.350 0.001 0.000 0.268 63 T C 1.565 176.251 174.700 -0.023 0.000 1.057 63 T CA 1.075 63.187 62.100 0.021 0.000 1.136 63 T CB -0.326 68.572 68.868 0.050 0.000 0.874 63 T HN 0.200 nan 8.240 nan 0.000 0.466 64 F N 1.786 121.669 119.950 -0.112 0.000 2.102 64 F HA -0.016 4.513 4.527 0.003 0.000 0.298 64 F C 1.881 177.555 175.800 -0.210 0.000 1.105 64 F CA 1.118 59.043 58.000 -0.126 0.000 1.239 64 F CB -0.405 38.526 39.000 -0.114 0.000 0.991 64 F HN 0.038 nan 8.300 nan 0.000 0.474 65 L N -0.034 121.083 121.223 -0.178 0.000 2.017 65 L HA -0.206 4.135 4.340 0.001 0.000 0.208 65 L C 2.452 178.921 176.870 -0.670 0.000 1.073 65 L CA 1.747 56.301 54.840 -0.476 0.000 0.745 65 L CB -0.887 40.757 42.059 -0.693 0.000 0.894 65 L HN 0.132 nan 8.230 nan 0.000 0.432 66 E N 0.887 120.684 120.200 -0.670 0.000 2.171 66 E HA -0.233 4.117 4.350 0.001 0.000 0.197 66 E C 1.921 178.389 176.600 -0.220 0.000 0.997 66 E CA 1.594 57.782 56.400 -0.353 0.000 0.810 66 E CB -0.098 29.552 29.700 -0.083 0.000 0.738 66 E HN 0.395 nan 8.360 nan 0.000 0.467 67 A N 0.074 122.731 122.820 -0.271 0.000 2.206 67 A HA 0.145 4.466 4.320 0.001 0.000 0.211 67 A C 0.778 178.199 177.584 -0.272 0.000 1.158 67 A CA -0.084 51.806 52.037 -0.243 0.000 0.761 67 A CB -0.324 18.515 19.000 -0.269 0.000 0.801 67 A HN 0.231 nan 8.150 nan 0.000 0.473 68 L N 1.100 122.132 121.223 -0.319 0.000 2.410 68 L HA 0.202 4.543 4.340 0.001 0.000 0.273 68 L C -2.318 174.473 176.870 -0.132 0.000 1.152 68 L CA -1.712 52.982 54.840 -0.244 0.000 0.855 68 L CB 0.640 42.558 42.059 -0.235 0.000 1.129 68 L HN 0.062 nan 8.230 nan 0.000 0.463 69 P HA 0.173 nan 4.420 nan 0.000 0.275 69 P C -2.417 174.865 177.300 -0.030 0.000 1.227 69 P CA -1.149 61.921 63.100 -0.050 0.000 0.781 69 P CB 0.120 31.797 31.700 -0.038 0.000 0.906 70 P HA -0.027 nan 4.420 nan 0.000 0.261 70 P C 1.036 178.337 177.300 0.001 0.000 1.165 70 P CA 1.694 64.794 63.100 -0.000 0.000 0.759 70 P CB -0.040 31.663 31.700 0.005 0.000 0.772 71 G N 1.965 110.769 108.800 0.006 0.000 2.234 71 G HA2 -0.216 3.745 3.960 0.001 0.000 0.235 71 G HA3 -0.216 3.745 3.960 0.001 0.000 0.235 71 G C -0.031 174.874 174.900 0.009 0.000 0.997 71 G CA -0.388 44.717 45.100 0.009 0.000 0.623 71 G HN 0.567 nan 8.290 nan 0.000 0.514 72 E N 1.364 121.565 120.200 0.002 0.000 2.194 72 E HA 0.473 4.824 4.350 0.001 0.000 0.284 72 E C -0.061 176.539 176.600 -0.001 0.000 1.035 72 E CA -0.018 56.387 56.400 0.008 0.000 0.836 72 E CB 0.828 30.532 29.700 0.007 0.000 1.070 72 E HN 0.334 nan 8.360 nan 0.000 0.401 73 K N 1.666 122.069 120.400 0.005 0.000 2.203 73 K HA 0.498 4.819 4.320 0.001 0.000 0.251 73 K C -0.398 176.179 176.600 -0.039 0.000 0.944 73 K CA -0.784 55.495 56.287 -0.014 0.000 0.829 73 K CB 1.988 34.486 32.500 -0.004 0.000 1.125 73 K HN 0.315 nan 8.250 nan 0.000 0.430 74 V N -1.020 118.844 119.914 -0.084 0.000 3.113 74 V HA 0.636 4.757 4.120 0.001 0.000 0.316 74 V C -0.559 175.433 176.094 -0.170 0.000 1.125 74 V CA -1.072 61.132 62.300 -0.160 0.000 1.026 74 V CB 1.580 33.254 31.823 -0.248 0.000 1.080 74 V HN 0.651 nan 8.190 nan 0.000 0.444 75 I N 2.365 122.783 120.570 -0.252 0.000 2.382 75 I HA 0.403 4.574 4.170 0.001 0.000 0.285 75 I C -0.522 175.497 176.117 -0.163 0.000 1.007 75 I CA -0.417 60.752 61.300 -0.218 0.000 1.142 75 I CB 1.552 39.347 38.000 -0.341 0.000 1.289 75 I HN 0.458 nan 8.210 nan 0.000 0.453 76 L N 6.928 128.060 121.223 -0.152 0.000 2.331 76 L HA 0.425 4.766 4.340 0.001 0.000 0.278 76 L C -0.397 176.349 176.870 -0.206 0.000 1.106 76 L CA -0.616 54.114 54.840 -0.184 0.000 0.824 76 L CB 1.208 43.160 42.059 -0.178 0.000 1.142 76 L HN 0.296 nan 8.230 nan 0.000 0.443 77 V N 2.641 122.411 119.914 -0.240 0.000 2.380 77 V HA 0.548 4.669 4.120 0.001 0.000 0.286 77 V C 0.435 176.385 176.094 -0.240 0.000 1.015 77 V CA -0.446 61.703 62.300 -0.252 0.000 0.834 77 V CB 1.461 33.100 31.823 -0.306 0.000 1.009 77 V HN 0.895 nan 8.190 nan 0.000 0.428 78 G N 3.778 112.469 108.800 -0.182 0.000 2.420 78 G HA2 0.767 4.728 3.960 0.001 0.000 0.331 78 G HA3 0.767 4.728 3.960 0.001 0.000 0.331 78 G C -0.839 174.121 174.900 0.101 0.000 1.168 78 G CA -0.543 44.536 45.100 -0.035 0.000 0.936 78 G HN 0.786 nan 8.290 nan 0.000 0.479 79 E N 0.498 120.787 120.200 0.149 0.000 2.238 79 E HA 0.651 5.002 4.350 0.001 0.000 0.267 79 E C 0.628 177.240 176.600 0.020 0.000 0.887 79 E CA -0.172 56.262 56.400 0.056 0.000 0.769 79 E CB 1.952 31.541 29.700 -0.185 0.000 1.187 79 E HN 0.605 nan 8.360 nan 0.000 0.416 80 S N 1.751 117.418 115.700 -0.056 0.000 4.157 80 S HA -0.368 4.103 4.470 0.001 0.000 0.542 80 S C 1.194 176.005 174.600 0.351 0.000 1.864 80 S CA 1.551 59.699 58.200 -0.087 0.000 4.245 80 S CB -1.598 61.517 63.200 -0.141 0.000 0.266 80 S HN 0.860 nan 8.310 nan 0.000 0.457 81 C N 2.812 122.331 119.300 0.364 0.000 2.576 81 C HA 0.368 4.829 4.460 0.001 0.000 0.267 81 C C 2.612 177.857 174.990 0.426 0.000 1.364 81 C CA 0.321 59.625 59.018 0.477 0.000 1.723 81 C CB -1.703 26.372 27.740 0.558 0.000 1.778 81 C HN 0.862 nan 8.230 nan 0.000 0.572 82 G N 1.094 110.072 108.800 0.296 0.000 2.462 82 G HA2 -0.078 3.883 3.960 0.001 0.000 0.220 82 G HA3 -0.078 3.883 3.960 0.001 0.000 0.220 82 G C 1.760 176.754 174.900 0.157 0.000 1.121 82 G CA 1.094 46.313 45.100 0.198 0.000 0.758 82 G HN 0.555 nan 8.290 nan 0.000 0.559 83 G N 0.720 109.667 108.800 0.245 0.000 2.462 83 G HA2 -0.145 3.816 3.960 0.001 0.000 0.220 83 G HA3 -0.145 3.816 3.960 0.001 0.000 0.220 83 G C 1.729 176.713 174.900 0.139 0.000 1.121 83 G CA 0.592 45.888 45.100 0.327 0.000 0.758 83 G HN 0.450 nan 8.290 nan 0.000 0.559 84 L N -0.093 121.163 121.223 0.055 0.000 2.093 84 L HA -0.031 4.310 4.340 0.001 0.000 0.208 84 L C 2.670 179.466 176.870 -0.123 0.000 1.085 84 L CA 1.008 55.729 54.840 -0.199 0.000 0.755 84 L CB -0.329 41.397 42.059 -0.556 0.000 0.904 84 L HN 0.247 nan 8.230 nan 0.000 0.435 85 N N -0.119 118.647 118.700 0.109 0.000 2.244 85 N HA -0.151 4.590 4.740 0.001 0.000 0.183 85 N C 1.847 177.351 175.510 -0.010 0.000 1.016 85 N CA 1.009 54.128 53.050 0.116 0.000 0.866 85 N CB -0.014 38.517 38.487 0.073 0.000 0.980 85 N HN 0.258 nan 8.380 nan 0.000 0.430 86 I N 0.849 121.387 120.570 -0.053 0.000 2.179 86 I HA -0.235 3.935 4.170 0.001 0.000 0.242 86 I C 2.446 178.512 176.117 -0.085 0.000 1.088 86 I CA 0.857 62.121 61.300 -0.060 0.000 1.357 86 I CB -0.393 37.551 38.000 -0.093 0.000 1.051 86 I HN 0.167 nan 8.210 nan 0.000 0.409 87 A N 1.099 123.689 122.820 -0.385 0.000 1.902 87 A HA -0.167 4.154 4.320 0.001 0.000 0.217 87 A C 2.318 179.588 177.584 -0.524 0.000 1.181 87 A CA 1.441 52.879 52.037 -0.997 0.000 0.623 87 A CB -0.814 16.753 19.000 -2.388 0.000 0.818 87 A HN 0.381 nan 8.150 nan 0.000 0.443 88 I N -0.436 119.992 120.570 -0.238 0.000 2.226 88 I HA -0.295 3.876 4.170 0.001 0.000 0.245 88 I C 2.930 179.115 176.117 0.113 0.000 1.100 88 I CA 1.186 62.559 61.300 0.121 0.000 1.374 88 I CB -0.362 37.748 38.000 0.183 0.000 1.057 88 I HN 0.392 nan 8.210 nan 0.000 0.413 89 A N 0.621 123.494 122.820 0.088 0.000 1.897 89 A HA -0.010 4.310 4.320 0.001 0.000 0.215 89 A C 2.540 180.227 177.584 0.172 0.000 1.181 89 A CA 1.327 53.462 52.037 0.163 0.000 0.620 89 A CB -0.714 18.370 19.000 0.141 0.000 0.821 89 A HN 0.395 nan 8.150 nan 0.000 0.443 90 A N -0.257 122.649 122.820 0.144 0.000 2.024 90 A HA -0.176 4.145 4.320 0.001 0.000 0.220 90 A C 1.417 179.098 177.584 0.161 0.000 1.164 90 A CA 1.881 54.025 52.037 0.179 0.000 0.643 90 A CB -0.476 18.696 19.000 0.286 0.000 0.806 90 A HN 0.379 nan 8.150 nan 0.000 0.451 91 D N -1.896 118.597 120.400 0.155 0.000 2.319 91 D HA 0.156 4.797 4.640 0.001 0.000 0.230 91 D C 1.213 177.529 176.300 0.026 0.000 1.094 91 D CA 0.636 54.719 54.000 0.139 0.000 0.856 91 D CB 0.345 41.276 40.800 0.219 0.000 0.915 91 D HN 0.568 nan 8.370 nan 0.000 0.517 92 K N -1.244 119.123 120.400 -0.053 0.000 2.589 92 K HA 0.095 4.416 4.320 0.001 0.000 0.218 92 K C -0.516 175.677 176.600 -0.679 0.000 1.468 92 K CA 0.055 56.137 56.287 -0.342 0.000 1.002 92 K CB 0.779 33.058 32.500 -0.368 0.000 1.200 92 K HN -0.105 nan 8.250 nan 0.000 0.614 93 Y N -0.290 120.041 120.300 0.051 0.000 2.919 93 Y HA 0.099 4.649 4.550 0.000 0.000 0.245 93 Y C 1.032 176.951 175.900 0.032 0.000 0.959 93 Y CA -1.221 56.900 58.100 0.034 0.000 1.118 93 Y CB -0.496 37.979 38.460 0.026 0.000 1.224 93 Y HN 0.242 nan 8.280 nan 0.000 0.658 94 C N -0.958 118.415 119.300 0.122 0.000 2.422 94 C HA -0.153 4.308 4.460 0.001 0.000 0.279 94 C C 2.485 177.522 174.990 0.078 0.000 1.305 94 C CA 1.496 60.571 59.018 0.095 0.000 1.757 94 C CB -0.593 27.190 27.740 0.071 0.000 1.962 94 C HN 0.693 nan 8.230 nan 0.000 0.499 95 E N 2.203 122.450 120.200 0.079 0.000 2.267 95 E HA -0.239 4.112 4.350 0.001 0.000 0.197 95 E C 1.601 178.236 176.600 0.058 0.000 0.998 95 E CA 1.466 57.902 56.400 0.061 0.000 0.830 95 E CB -0.591 29.145 29.700 0.059 0.000 0.751 95 E HN 0.764 nan 8.360 nan 0.000 0.491 96 K N 0.432 120.880 120.400 0.080 0.000 2.400 96 K HA 0.242 4.563 4.320 0.001 0.000 0.194 96 K C 0.678 177.288 176.600 0.017 0.000 1.033 96 K CA 0.140 56.454 56.287 0.045 0.000 1.021 96 K CB 0.452 32.978 32.500 0.043 0.000 0.808 96 K HN 0.172 nan 8.250 nan 0.000 0.505 97 I N 1.165 121.752 120.570 0.028 0.000 2.312 97 I HA 0.111 4.281 4.170 0.001 0.000 0.290 97 I C 1.068 177.179 176.117 -0.010 0.000 1.008 97 I CA -0.413 60.885 61.300 -0.002 0.000 1.226 97 I CB 1.655 39.663 38.000 0.013 0.000 1.371 97 I HN -0.012 nan 8.210 nan 0.000 0.468 98 A N 5.385 128.188 122.820 -0.027 0.000 1.968 98 A HA 0.486 4.807 4.320 0.001 0.000 0.217 98 A C 1.046 178.615 177.584 -0.024 0.000 1.169 98 A CA 1.318 53.352 52.037 -0.005 0.000 0.638 98 A CB 0.035 19.032 19.000 -0.005 0.000 0.812 98 A HN 0.854 nan 8.150 nan 0.000 0.446 99 A N -2.929 119.845 122.820 -0.076 0.000 2.522 99 A HA 0.663 4.984 4.320 0.001 0.000 0.291 99 A C -1.009 176.504 177.584 -0.118 0.000 1.039 99 A CA 0.022 51.967 52.037 -0.153 0.000 0.643 99 A CB -0.183 18.662 19.000 -0.259 0.000 1.310 99 A HN 1.693 nan 8.150 nan 0.000 0.436 100 A N 0.242 122.996 122.820 -0.111 0.000 2.375 100 A HA 0.666 4.987 4.320 0.001 0.000 0.295 100 A C -1.036 176.459 177.584 -0.149 0.000 1.066 100 A CA -0.394 51.551 52.037 -0.153 0.000 0.722 100 A CB 1.123 20.037 19.000 -0.142 0.000 1.206 100 A HN 1.614 nan 8.150 nan 0.000 0.435 101 V N 2.611 122.405 119.914 -0.200 0.000 2.427 101 V HA 0.477 4.598 4.120 0.001 0.000 0.286 101 V C -0.889 175.054 176.094 -0.253 0.000 1.034 101 V CA -0.157 62.102 62.300 -0.069 0.000 0.893 101 V CB 0.916 32.741 31.823 0.004 0.000 0.982 101 V HN 0.682 nan 8.190 nan 0.000 0.452 102 F N 3.601 123.578 119.950 0.045 0.000 2.411 102 F HA 0.394 4.921 4.527 0.001 0.000 0.352 102 F C 0.421 176.177 175.800 -0.074 0.000 1.123 102 F CA -0.463 57.536 58.000 -0.001 0.000 1.044 102 F CB 0.831 39.816 39.000 -0.024 0.000 1.135 102 F HN 0.487 nan 8.300 nan 0.000 0.461 103 H N 5.566 124.638 119.070 0.003 0.000 2.690 103 H HA 0.204 4.761 4.556 0.001 0.000 0.280 103 H C 0.040 175.289 175.328 -0.131 0.000 1.138 103 H CA -0.197 55.820 56.048 -0.051 0.000 1.241 103 H CB 0.132 29.903 29.762 0.015 0.000 1.394 103 H HN 0.660 nan 8.280 nan 0.000 0.489 104 N N 2.355 120.950 118.700 -0.176 0.000 2.716 104 N HA -0.229 4.512 4.740 0.001 0.000 0.250 104 N C -0.351 175.151 175.510 -0.014 0.000 1.033 104 N CA 1.189 54.181 53.050 -0.096 0.000 0.727 104 N CB -0.769 37.508 38.487 -0.349 0.000 0.950 104 N HN 0.572 nan 8.380 nan 0.000 0.541 105 S N -1.203 114.598 115.700 0.168 0.000 2.747 105 S HA 0.707 5.178 4.470 0.001 0.000 0.300 105 S C 0.384 175.396 174.600 0.687 0.000 1.121 105 S CA -0.389 58.067 58.200 0.427 0.000 0.995 105 S CB 1.709 65.145 63.200 0.394 0.000 1.113 105 S HN 0.247 nan 8.310 nan 0.000 0.547 106 V N 1.577 121.916 119.914 0.708 0.000 2.686 106 V HA 0.614 4.735 4.120 0.001 0.000 0.295 106 V C -0.378 175.940 176.094 0.374 0.000 1.055 106 V CA -0.533 62.105 62.300 0.564 0.000 1.050 106 V CB 0.759 32.868 31.823 0.477 0.000 0.984 106 V HN 0.673 nan 8.190 nan 0.000 0.482 107 L N 7.021 128.359 121.223 0.193 0.000 2.387 107 L HA 0.657 4.998 4.340 0.001 0.000 0.259 107 L C -2.391 174.459 176.870 -0.033 0.000 1.050 107 L CA -1.898 52.930 54.840 -0.020 0.000 0.922 107 L CB 0.668 42.655 42.059 -0.121 0.000 1.280 107 L HN 0.581 nan 8.230 nan 0.000 0.449 108 P HA 0.229 nan 4.420 nan 0.000 0.270 108 P C -1.244 175.913 177.300 -0.239 0.000 1.223 108 P CA -0.057 62.989 63.100 -0.090 0.000 0.785 108 P CB 0.622 32.179 31.700 -0.239 0.000 0.923 109 D N -1.731 118.506 120.400 -0.272 0.000 2.727 109 D HA 0.294 4.935 4.640 0.001 0.000 0.264 109 D C 0.423 176.663 176.300 -0.099 0.000 1.101 109 D CA -0.455 53.145 54.000 -0.666 0.000 1.122 109 D CB -0.237 40.163 40.800 -0.668 0.000 1.390 109 D HN 0.344 nan 8.370 nan 0.000 0.606 110 T N -3.797 110.743 114.554 -0.024 0.000 2.990 110 T HA 0.104 4.455 4.350 0.001 0.000 0.250 110 T C 0.838 175.640 174.700 0.171 0.000 1.041 110 T CA -0.056 62.150 62.100 0.177 0.000 1.010 110 T CB 0.066 69.088 68.868 0.256 0.000 1.003 110 T HN 0.282 nan 8.240 nan 0.000 0.499 111 E N 1.187 121.416 120.200 0.050 0.000 2.358 111 E HA 0.099 4.450 4.350 0.001 0.000 0.195 111 E C 0.009 176.438 176.600 -0.284 0.000 1.010 111 E CA 0.695 57.044 56.400 -0.086 0.000 0.856 111 E CB -0.016 29.541 29.700 -0.238 0.000 0.795 111 E HN 0.722 nan 8.360 nan 0.000 0.504 112 H N -1.022 117.866 119.070 -0.304 0.000 2.754 112 H HA 0.301 4.858 4.556 0.001 0.000 0.352 112 H C 0.335 174.862 175.328 -1.334 0.000 1.213 112 H CA -1.062 54.604 56.048 -0.637 0.000 1.244 112 H CB 0.701 29.837 29.762 -1.044 0.000 1.843 112 H HN 0.055 nan 8.280 nan 0.000 0.587 113 C N 0.261 118.949 119.300 -1.021 0.000 2.700 113 C HA 0.136 4.597 4.460 0.001 0.000 0.397 113 C C -1.240 173.444 174.990 -0.510 0.000 1.301 113 C CA -1.128 57.266 59.018 -1.040 0.000 2.219 113 C CB 0.347 27.918 27.740 -0.281 0.000 2.699 113 C HN 0.655 nan 8.230 nan 0.000 0.669 114 P HA -0.080 nan 4.420 nan 0.000 0.226 114 P C 1.458 178.744 177.300 -0.024 0.000 1.146 114 P CA 2.000 64.953 63.100 -0.245 0.000 0.773 114 P CB -0.094 31.316 31.700 -0.484 0.000 0.772 115 S N -3.568 112.126 115.700 -0.009 0.000 2.517 115 S HA -0.027 4.444 4.470 0.001 0.000 0.214 115 S C 1.758 176.427 174.600 0.115 0.000 0.991 115 S CA -0.376 57.858 58.200 0.057 0.000 0.906 115 S CB -1.212 62.017 63.200 0.048 0.000 0.789 115 S HN -0.025 nan 8.310 nan 0.000 0.513 116 Y N 3.945 124.233 120.300 -0.019 0.000 2.038 116 Y HA -0.341 4.210 4.550 0.001 0.000 0.266 116 Y C 2.410 178.369 175.900 0.098 0.000 1.220 116 Y CA 2.382 60.490 58.100 0.014 0.000 1.107 116 Y CB -0.918 37.521 38.460 -0.035 0.000 0.932 116 Y HN 0.285 nan 8.280 nan 0.000 0.500 117 V N -3.037 116.957 119.914 0.133 0.000 2.809 117 V HA -0.108 4.013 4.120 0.001 0.000 0.256 117 V C 2.064 178.269 176.094 0.186 0.000 1.080 117 V CA 1.401 63.822 62.300 0.201 0.000 1.102 117 V CB -1.202 30.800 31.823 0.298 0.000 0.705 117 V HN 0.242 nan 8.190 nan 0.000 0.475 118 V N 1.170 121.151 119.914 0.111 0.000 2.379 118 V HA -0.152 3.969 4.120 0.001 0.000 0.245 118 V C 2.568 178.651 176.094 -0.018 0.000 1.044 118 V CA 2.329 64.670 62.300 0.069 0.000 1.036 118 V CB -0.764 31.114 31.823 0.091 0.000 0.664 118 V HN 0.522 nan 8.190 nan 0.000 0.453 119 D N 0.189 120.567 120.400 -0.037 0.000 2.117 119 D HA -0.187 4.454 4.640 0.001 0.000 0.197 119 D C 2.154 178.352 176.300 -0.170 0.000 0.987 119 D CA 1.332 55.280 54.000 -0.086 0.000 0.829 119 D CB -0.114 40.650 40.800 -0.060 0.000 0.961 119 D HN 0.295 nan 8.370 nan 0.000 0.460 120 K N 0.943 121.189 120.400 -0.258 0.000 2.147 120 K HA -0.108 4.213 4.320 0.001 0.000 0.205 120 K C 1.968 178.386 176.600 -0.303 0.000 1.049 120 K CA 0.434 56.469 56.287 -0.419 0.000 0.936 120 K CB -0.484 31.492 32.500 -0.873 0.000 0.722 120 K HN 0.042 nan 8.250 nan 0.000 0.446 121 L N 0.119 121.149 121.223 -0.321 0.000 2.046 121 L HA -0.065 4.276 4.340 0.001 0.000 0.208 121 L C 1.773 178.477 176.870 -0.277 0.000 1.077 121 L CA 1.735 56.143 54.840 -0.719 0.000 0.747 121 L CB -0.495 41.044 42.059 -0.867 0.000 0.896 121 L HN 0.201 nan 8.230 nan 0.000 0.432 122 M N -0.688 118.841 119.600 -0.118 0.000 2.358 122 M HA -0.172 4.309 4.480 0.001 0.000 0.264 122 M C 2.104 178.384 176.300 -0.032 0.000 1.064 122 M CA 1.277 56.579 55.300 0.003 0.000 1.093 122 M CB -1.143 31.427 32.600 -0.049 0.000 1.401 122 M HN 0.421 nan 8.290 nan 0.000 0.440 123 E N -0.443 119.690 120.200 -0.111 0.000 2.076 123 E HA -0.085 4.266 4.350 0.001 0.000 0.190 123 E C 2.109 178.655 176.600 -0.090 0.000 0.979 123 E CA 0.893 57.223 56.400 -0.116 0.000 0.807 123 E CB 0.241 29.834 29.700 -0.178 0.000 0.761 123 E HN 0.253 nan 8.360 nan 0.000 0.454 124 V N 0.227 120.081 119.914 -0.101 0.000 2.488 124 V HA -0.108 4.013 4.120 0.001 0.000 0.246 124 V C 0.656 176.777 176.094 0.045 0.000 1.046 124 V CA 0.985 63.261 62.300 -0.039 0.000 1.053 124 V CB -0.021 31.782 31.823 -0.034 0.000 0.679 124 V HN 0.139 nan 8.190 nan 0.000 0.458 125 F N 2.521 122.404 119.950 -0.113 0.000 2.550 125 F HA 0.453 4.981 4.527 0.002 0.000 0.348 125 F C -1.594 174.287 175.800 0.135 0.000 1.219 125 F CA -2.310 55.656 58.000 -0.057 0.000 1.203 125 F CB 1.510 40.400 39.000 -0.182 0.000 1.436 125 F HN -0.002 nan 8.300 nan 0.000 0.541 126 P HA -0.061 nan 4.420 nan 0.000 0.221 126 P C -0.016 177.346 177.300 0.103 0.000 1.155 126 P CA 0.775 63.902 63.100 0.045 0.000 0.812 126 P CB 0.350 32.024 31.700 -0.042 0.000 0.801 127 D N -0.378 119.938 120.400 -0.140 0.000 2.456 127 D HA 0.094 4.735 4.640 0.001 0.000 0.219 127 D C -0.271 176.025 176.300 -0.008 0.000 1.126 127 D CA -0.607 53.362 54.000 -0.051 0.000 0.890 127 D CB -0.246 40.467 40.800 -0.145 0.000 1.025 127 D HN -0.112 nan 8.370 nan 0.000 0.511 128 W N 4.480 125.785 121.300 0.009 0.000 3.466 128 W HA 0.216 4.876 4.660 0.001 0.000 0.323 128 W C 1.300 177.909 176.519 0.151 0.000 1.264 128 W CA -0.517 56.948 57.345 0.199 0.000 1.750 128 W CB -0.683 28.951 29.460 0.290 0.000 1.040 128 W HN 0.442 nan 8.180 nan 0.000 0.742 129 K N 0.137 120.678 120.400 0.234 0.000 1.699 129 K HA -0.322 3.998 4.320 0.001 0.000 0.127 129 K C 0.855 177.552 176.600 0.163 0.000 1.157 129 K CA 2.084 58.466 56.287 0.158 0.000 0.341 129 K CB -1.511 31.069 32.500 0.133 0.000 0.645 129 K HN 0.180 nan 8.250 nan 0.000 0.848 130 D N 1.670 122.150 120.400 0.134 0.000 2.338 130 D HA -0.001 4.640 4.640 0.001 0.000 0.239 130 D C -0.012 176.323 176.300 0.059 0.000 1.095 130 D CA 0.509 54.562 54.000 0.089 0.000 0.888 130 D CB -0.510 40.331 40.800 0.068 0.000 0.899 130 D HN 0.252 nan 8.370 nan 0.000 0.525 131 T N 0.994 115.610 114.554 0.104 0.000 2.930 131 T HA 0.323 4.674 4.350 0.001 0.000 0.306 131 T C 0.523 175.099 174.700 -0.206 0.000 1.045 131 T CA -0.004 62.083 62.100 -0.022 0.000 1.134 131 T CB 1.113 70.028 68.868 0.078 0.000 0.961 131 T HN 0.362 nan 8.240 nan 0.000 0.545 132 T N 0.884 115.240 114.554 -0.330 0.000 2.912 132 T HA 0.716 5.067 4.350 0.001 0.000 0.288 132 T C -1.069 173.344 174.700 -0.478 0.000 1.030 132 T CA -0.813 61.128 62.100 -0.266 0.000 1.020 132 T CB 0.883 69.701 68.868 -0.083 0.000 1.056 132 T HN 0.479 nan 8.240 nan 0.000 0.480 133 Y N 0.732 121.089 120.300 0.095 0.000 2.659 133 Y HA 0.809 5.360 4.550 0.001 0.000 0.333 133 Y C -0.273 175.767 175.900 0.233 0.000 1.064 133 Y CA -1.308 56.841 58.100 0.082 0.000 1.141 133 Y CB 1.748 40.162 38.460 -0.076 0.000 1.316 133 Y HN 0.927 nan 8.280 nan 0.000 0.509 134 F N -2.182 117.853 119.950 0.142 0.000 2.877 134 F HA 0.810 5.338 4.527 0.001 0.000 0.319 134 F C -1.217 174.629 175.800 0.075 0.000 1.174 134 F CA -1.230 56.821 58.000 0.085 0.000 0.903 134 F CB 1.242 40.282 39.000 0.067 0.000 1.357 134 F HN 0.413 nan 8.300 nan 0.000 0.472 135 T N -0.651 114.022 114.554 0.199 0.000 2.912 135 T HA 0.774 5.125 4.350 0.001 0.000 0.299 135 T C -1.515 173.323 174.700 0.231 0.000 1.052 135 T CA -0.644 61.468 62.100 0.020 0.000 0.996 135 T CB 1.892 70.738 68.868 -0.038 0.000 1.070 135 T HN 1.391 nan 8.240 nan 0.000 0.465 136 Y N -1.192 119.143 120.300 0.060 0.000 2.638 136 Y HA 0.845 5.396 4.550 0.001 0.000 0.339 136 Y C -0.786 175.147 175.900 0.056 0.000 1.084 136 Y CA -1.232 56.929 58.100 0.102 0.000 1.068 136 Y CB 1.206 39.766 38.460 0.165 0.000 1.294 136 Y HN 0.655 nan 8.280 nan 0.000 0.480 137 T N 2.186 116.866 114.554 0.210 0.000 2.829 137 T HA 0.591 4.942 4.350 0.001 0.000 0.280 137 T C -1.370 173.454 174.700 0.208 0.000 0.999 137 T CA -0.701 61.455 62.100 0.093 0.000 0.983 137 T CB 1.191 70.102 68.868 0.072 0.000 0.968 137 T HN 0.599 nan 8.240 nan 0.000 0.446 138 K N 2.271 122.751 120.400 0.134 0.000 2.553 138 K HA 0.401 4.722 4.320 0.001 0.000 0.250 138 K C -1.146 175.517 176.600 0.106 0.000 0.953 138 K CA -0.469 55.924 56.287 0.177 0.000 0.800 138 K CB 0.861 33.538 32.500 0.296 0.000 1.243 138 K HN 0.491 nan 8.250 nan 0.000 0.435 139 D N 3.555 124.010 120.400 0.091 0.000 2.689 139 D HA -0.186 4.455 4.640 0.001 0.000 0.237 139 D C 0.632 176.961 176.300 0.048 0.000 1.148 139 D CA 2.003 56.042 54.000 0.065 0.000 0.656 139 D CB -1.245 39.594 40.800 0.066 0.000 1.050 139 D HN 1.062 nan 8.370 nan 0.000 0.426 140 G N -1.166 107.660 108.800 0.044 0.000 2.175 140 G HA2 -0.369 3.592 3.960 0.001 0.000 0.265 140 G HA3 -0.369 3.592 3.960 0.001 0.000 0.265 140 G C 0.262 175.172 174.900 0.016 0.000 0.979 140 G CA 0.820 45.938 45.100 0.028 0.000 0.663 140 G HN 0.385 nan 8.290 nan 0.000 0.533 141 K N 0.408 120.817 120.400 0.015 0.000 2.207 141 K HA 0.490 4.810 4.320 0.001 0.000 0.255 141 K C -0.204 176.363 176.600 -0.055 0.000 0.941 141 K CA -0.769 55.513 56.287 -0.010 0.000 0.825 141 K CB 1.902 34.407 32.500 0.008 0.000 1.119 141 K HN 0.397 nan 8.250 nan 0.000 0.430 142 E N 3.410 123.561 120.200 -0.082 0.000 2.167 142 E HA 0.285 4.635 4.350 0.001 0.000 0.284 142 E C -0.742 175.718 176.600 -0.234 0.000 1.016 142 E CA -0.389 55.925 56.400 -0.144 0.000 0.817 142 E CB 0.640 30.279 29.700 -0.101 0.000 1.080 142 E HN 0.415 nan 8.360 nan 0.000 0.397 143 I N 3.240 123.540 120.570 -0.450 0.000 2.441 143 I HA 0.178 4.349 4.170 0.001 0.000 0.295 143 I C -0.056 175.706 176.117 -0.591 0.000 0.994 143 I CA -0.755 60.203 61.300 -0.569 0.000 1.144 143 I CB 2.166 39.660 38.000 -0.844 0.000 1.314 143 I HN 0.385 nan 8.210 nan 0.000 0.445 144 T N 4.827 119.115 114.554 -0.442 0.000 2.739 144 T HA 0.346 4.696 4.350 0.001 0.000 0.298 144 T C 0.403 174.786 174.700 -0.528 0.000 0.929 144 T CA -0.462 61.390 62.100 -0.413 0.000 1.014 144 T CB 0.676 69.363 68.868 -0.302 0.000 0.914 144 T HN 0.794 nan 8.240 nan 0.000 0.509 145 G N 2.836 111.102 108.800 -0.890 0.000 2.451 145 G HA2 0.726 4.687 3.960 0.001 0.000 0.303 145 G HA3 0.726 4.687 3.960 0.001 0.000 0.303 145 G C -0.678 173.734 174.900 -0.812 0.000 1.166 145 G CA -0.808 43.579 45.100 -1.188 0.000 0.884 145 G HN 0.838 nan 8.290 nan 0.000 0.514 146 L N -1.529 119.542 121.223 -0.254 0.000 2.424 146 L HA 0.892 5.233 4.340 0.001 0.000 0.258 146 L C -1.091 175.825 176.870 0.077 0.000 0.995 146 L CA -1.255 53.528 54.840 -0.095 0.000 0.821 146 L CB 2.619 44.545 42.059 -0.221 0.000 1.383 146 L HN 0.467 nan 8.230 nan 0.000 0.410 147 K N 2.836 123.234 120.400 -0.003 0.000 2.502 147 K HA 0.542 4.863 4.320 0.001 0.000 0.254 147 K C -1.109 175.491 176.600 -0.000 0.000 0.947 147 K CA -0.680 55.628 56.287 0.035 0.000 0.834 147 K CB 1.673 34.177 32.500 0.006 0.000 1.112 147 K HN 0.746 nan 8.250 nan 0.000 0.427 148 L N 3.129 124.419 121.223 0.111 0.000 2.540 148 L HA 0.083 4.423 4.340 0.001 0.000 0.276 148 L C 1.122 178.085 176.870 0.156 0.000 1.212 148 L CA -0.052 54.901 54.840 0.189 0.000 0.893 148 L CB 0.165 42.398 42.059 0.289 0.000 1.138 148 L HN 0.757 nan 8.230 nan 0.000 0.491 149 G N 2.045 110.936 108.800 0.153 0.000 2.398 149 G HA2 0.126 4.087 3.960 0.001 0.000 0.246 149 G HA3 0.126 4.087 3.960 0.001 0.000 0.246 149 G C 0.652 175.734 174.900 0.304 0.000 1.289 149 G CA -0.505 44.668 45.100 0.123 0.000 0.869 149 G HN 0.487 nan 8.290 nan 0.000 0.543 150 F N 1.450 121.450 119.950 0.084 0.000 2.126 150 F HA -0.103 4.425 4.527 0.001 0.000 0.299 150 F C 2.978 178.893 175.800 0.191 0.000 1.096 150 F CA 1.619 59.694 58.000 0.125 0.000 1.255 150 F CB -1.151 37.902 39.000 0.088 0.000 0.997 150 F HN 0.401 nan 8.300 nan 0.000 0.479 151 T N 0.779 115.526 114.554 0.323 0.000 2.746 151 T HA -0.178 4.173 4.350 0.001 0.000 0.267 151 T C 2.119 176.927 174.700 0.180 0.000 1.039 151 T CA 1.141 63.360 62.100 0.199 0.000 1.142 151 T CB -0.691 68.259 68.868 0.137 0.000 0.866 151 T HN 0.123 nan 8.240 nan 0.000 0.444 152 L N 0.948 122.292 121.223 0.202 0.000 2.042 152 L HA -0.032 4.309 4.340 0.001 0.000 0.210 152 L C 2.151 179.139 176.870 0.197 0.000 1.076 152 L CA 1.591 56.541 54.840 0.183 0.000 0.749 152 L CB -0.726 41.452 42.059 0.199 0.000 0.893 152 L HN 0.249 nan 8.230 nan 0.000 0.432 153 L N -0.969 120.426 121.223 0.287 0.000 1.976 153 L HA -0.243 4.098 4.340 0.001 0.000 0.209 153 L C 2.786 179.879 176.870 0.372 0.000 1.071 153 L CA 1.700 56.772 54.840 0.387 0.000 0.746 153 L CB -0.586 41.698 42.059 0.375 0.000 0.890 153 L HN 0.280 nan 8.230 nan 0.000 0.432 154 R N 0.592 121.234 120.500 0.236 0.000 2.080 154 R HA -0.193 4.148 4.340 0.001 0.000 0.236 154 R C 2.056 178.326 176.300 -0.050 0.000 1.137 154 R CA 1.953 57.933 56.100 -0.200 0.000 0.943 154 R CB -0.329 29.675 30.300 -0.494 0.000 0.846 154 R HN 0.442 nan 8.270 nan 0.000 0.431 155 E N -1.034 119.178 120.200 0.020 0.000 2.076 155 E HA -0.048 4.303 4.350 0.001 0.000 0.190 155 E C 1.361 177.993 176.600 0.053 0.000 0.979 155 E CA 1.346 57.765 56.400 0.031 0.000 0.807 155 E CB 0.009 29.736 29.700 0.045 0.000 0.761 155 E HN 0.459 nan 8.360 nan 0.000 0.454 156 N N -0.509 118.229 118.700 0.064 0.000 2.407 156 N HA 0.054 4.795 4.740 0.001 0.000 0.182 156 N C 1.173 176.652 175.510 -0.052 0.000 1.079 156 N CA 0.258 53.309 53.050 0.002 0.000 0.882 156 N CB 0.380 38.845 38.487 -0.037 0.000 1.106 156 N HN -0.035 nan 8.380 nan 0.000 0.461 157 L N -1.021 120.224 121.223 0.037 0.000 2.262 157 L HA 0.189 4.530 4.340 0.001 0.000 0.197 157 L C 0.400 177.292 176.870 0.035 0.000 1.073 157 L CA 1.081 55.934 54.840 0.021 0.000 0.800 157 L CB -0.435 41.712 42.059 0.148 0.000 0.987 157 L HN 0.108 nan 8.230 nan 0.000 0.470 158 Y N -0.140 120.223 120.300 0.106 0.000 2.645 158 Y HA 0.125 4.675 4.550 0.001 0.000 0.307 158 Y C 1.988 177.908 175.900 0.034 0.000 1.151 158 Y CA -0.324 57.841 58.100 0.108 0.000 1.291 158 Y CB -1.180 37.403 38.460 0.205 0.000 1.135 158 Y HN 0.087 nan 8.280 nan 0.000 0.523 159 T N 0.329 114.951 114.554 0.112 0.000 2.567 159 T HA -0.283 4.067 4.350 0.001 0.000 0.261 159 T C 1.603 176.325 174.700 0.037 0.000 1.123 159 T CA 1.830 63.961 62.100 0.051 0.000 1.166 159 T CB -0.355 68.533 68.868 0.033 0.000 0.860 159 T HN 0.384 nan 8.240 nan 0.000 0.436 160 L N 0.415 121.660 121.223 0.036 0.000 2.628 160 L HA 0.224 4.564 4.340 0.001 0.000 0.229 160 L C 0.408 177.308 176.870 0.049 0.000 1.137 160 L CA -0.600 54.257 54.840 0.028 0.000 0.909 160 L CB -0.151 41.914 42.059 0.011 0.000 1.137 160 L HN 0.310 nan 8.230 nan 0.000 0.470 161 C N 0.961 120.319 119.300 0.096 0.000 2.605 161 C HA 0.471 4.932 4.460 0.001 0.000 0.404 161 C C 1.513 176.584 174.990 0.135 0.000 1.284 161 C CA -1.061 58.044 59.018 0.146 0.000 2.199 161 C CB 0.428 28.340 27.740 0.286 0.000 2.647 161 C HN 0.513 nan 8.230 nan 0.000 0.604 162 G N 2.983 111.856 108.800 0.122 0.000 2.594 162 G HA2 0.296 4.257 3.960 0.001 0.000 0.243 162 G HA3 0.296 4.257 3.960 0.001 0.000 0.243 162 G C -0.884 174.082 174.900 0.111 0.000 1.229 162 G CA -0.488 44.667 45.100 0.092 0.000 0.843 162 G HN 0.618 nan 8.290 nan 0.000 0.578 163 P HA -0.165 nan 4.420 nan 0.000 0.218 163 P C 1.463 178.810 177.300 0.079 0.000 1.148 163 P CA 1.416 64.570 63.100 0.090 0.000 0.822 163 P CB 0.205 31.932 31.700 0.045 0.000 0.784 164 E N 0.545 120.776 120.200 0.052 0.000 2.204 164 E HA -0.178 4.172 4.350 0.001 0.000 0.194 164 E C 1.534 178.145 176.600 0.019 0.000 0.989 164 E CA 1.120 57.531 56.400 0.017 0.000 0.824 164 E CB -0.593 29.122 29.700 0.024 0.000 0.756 164 E HN 0.247 nan 8.360 nan 0.000 0.477 165 E N 0.212 120.474 120.200 0.102 0.000 2.122 165 E HA -0.089 4.262 4.350 0.001 0.000 0.190 165 E C 1.919 178.576 176.600 0.095 0.000 0.977 165 E CA 0.621 57.126 56.400 0.176 0.000 0.820 165 E CB -0.501 29.385 29.700 0.311 0.000 0.770 165 E HN 0.363 nan 8.360 nan 0.000 0.462 166 Y N 2.457 122.704 120.300 -0.089 0.000 2.224 166 Y HA -0.207 4.344 4.550 0.001 0.000 0.289 166 Y C 2.242 177.879 175.900 -0.438 0.000 1.146 166 Y CA 1.839 59.695 58.100 -0.406 0.000 1.182 166 Y CB -0.036 38.280 38.460 -0.240 0.000 0.983 166 Y HN -0.053 nan 8.280 nan 0.000 0.524 167 E N 0.581 120.547 120.200 -0.389 0.000 2.085 167 E HA -0.203 4.148 4.350 0.001 0.000 0.194 167 E C 2.151 178.428 176.600 -0.539 0.000 0.994 167 E CA 1.857 57.971 56.400 -0.476 0.000 0.801 167 E CB -0.650 28.903 29.700 -0.246 0.000 0.743 167 E HN 0.621 nan 8.360 nan 0.000 0.453 168 L N -0.339 120.619 121.223 -0.441 0.000 2.079 168 L HA -0.228 4.113 4.340 0.001 0.000 0.210 168 L C 2.448 178.859 176.870 -0.765 0.000 1.081 168 L CA 1.253 55.763 54.840 -0.551 0.000 0.752 168 L CB -0.590 41.213 42.059 -0.427 0.000 0.896 168 L HN 0.217 nan 8.230 nan 0.000 0.433 169 A N -0.124 122.303 122.820 -0.656 0.000 1.902 169 A HA -0.204 4.117 4.320 0.001 0.000 0.217 169 A C 2.292 179.520 177.584 -0.593 0.000 1.181 169 A CA 1.531 53.240 52.037 -0.546 0.000 0.623 169 A CB -0.307 18.249 19.000 -0.739 0.000 0.818 169 A HN 0.314 nan 8.150 nan 0.000 0.443 170 K N -1.110 118.772 120.400 -0.863 0.000 2.288 170 K HA 0.042 4.363 4.320 0.001 0.000 0.201 170 K C 1.624 177.940 176.600 -0.473 0.000 1.048 170 K CA 1.316 57.044 56.287 -0.932 0.000 0.956 170 K CB -0.159 31.478 32.500 -1.439 0.000 0.746 170 K HN 0.552 nan 8.250 nan 0.000 0.461 171 M N -0.337 118.976 119.600 -0.478 0.000 2.492 171 M HA 0.072 4.553 4.480 0.001 0.000 0.255 171 M C 1.474 177.549 176.300 -0.375 0.000 1.139 171 M CA 0.724 55.809 55.300 -0.358 0.000 1.096 171 M CB 0.484 32.863 32.600 -0.368 0.000 1.360 171 M HN 0.018 nan 8.290 nan 0.000 0.480 172 L N -0.956 119.953 121.223 -0.524 0.000 2.685 172 L HA 0.175 4.516 4.340 0.001 0.000 0.235 172 L C 0.926 177.694 176.870 -0.170 0.000 1.070 172 L CA -0.096 54.421 54.840 -0.538 0.000 0.888 172 L CB -0.000 41.254 42.059 -1.341 0.000 1.203 172 L HN 0.192 nan 8.230 nan 0.000 0.499 173 T N 0.223 114.734 114.554 -0.072 0.000 2.902 173 T HA 0.281 4.632 4.350 0.001 0.000 0.301 173 T C 0.180 174.926 174.700 0.076 0.000 1.012 173 T CA -0.211 61.941 62.100 0.086 0.000 1.151 173 T CB 1.014 69.916 68.868 0.057 0.000 0.946 173 T HN 0.163 nan 8.240 nan 0.000 0.542 174 R N 1.333 121.899 120.500 0.109 0.000 2.943 174 R HA 0.500 4.841 4.340 0.001 0.000 0.246 174 R C -0.029 176.330 176.300 0.099 0.000 1.201 174 R CA -1.213 54.936 56.100 0.081 0.000 1.056 174 R CB 1.333 31.681 30.300 0.080 0.000 1.243 174 R HN 0.577 nan 8.270 nan 0.000 0.498 175 K N 0.259 120.707 120.400 0.080 0.000 2.436 175 K HA 0.194 4.515 4.320 0.001 0.000 0.275 175 K C 0.113 176.796 176.600 0.138 0.000 0.999 175 K CA 0.287 56.658 56.287 0.140 0.000 0.980 175 K CB 0.752 33.337 32.500 0.142 0.000 0.919 175 K HN 0.734 nan 8.250 nan 0.000 0.484 176 G N -0.118 108.754 108.800 0.119 0.000 2.911 176 G HA2 0.533 4.494 3.960 0.001 0.000 0.299 176 G HA3 0.533 4.494 3.960 0.001 0.000 0.299 176 G C -1.391 173.405 174.900 -0.172 0.000 1.283 176 G CA -0.385 44.706 45.100 -0.015 0.000 0.805 176 G HN 0.471 nan 8.290 nan 0.000 0.548 177 S N -1.929 113.538 115.700 -0.387 0.000 2.558 177 S HA 0.357 4.828 4.470 0.001 0.000 0.277 177 S C 0.192 174.407 174.600 -0.640 0.000 1.143 177 S CA -0.608 57.199 58.200 -0.654 0.000 0.865 177 S CB 1.206 63.727 63.200 -1.131 0.000 1.102 177 S HN 0.502 nan 8.310 nan 0.000 0.454 178 L N 2.577 123.575 121.223 -0.375 0.000 2.375 178 L HA 0.338 4.679 4.340 0.001 0.000 0.215 178 L C 0.184 177.212 176.870 0.262 0.000 1.108 178 L CA 0.381 55.239 54.840 0.030 0.000 0.830 178 L CB -0.332 41.759 42.059 0.053 0.000 0.959 178 L HN 0.883 nan 8.230 nan 0.000 0.457 179 F N -0.018 119.979 119.950 0.078 0.000 3.084 179 F HA -0.368 4.160 4.527 0.002 0.000 0.286 179 F C 1.848 177.734 175.800 0.143 0.000 0.855 179 F CA 0.986 59.054 58.000 0.115 0.000 1.091 179 F CB -2.102 37.032 39.000 0.224 0.000 1.177 179 F HN 0.223 nan 8.300 nan 0.000 0.542 180 Q N 1.788 121.694 119.800 0.177 0.000 2.077 180 Q HA -0.282 4.059 4.340 0.001 0.000 0.206 180 Q C 2.319 178.366 176.000 0.078 0.000 0.989 180 Q CA 2.261 58.132 55.803 0.113 0.000 0.853 180 Q CB -0.136 28.614 28.738 0.020 0.000 0.907 180 Q HN 0.698 nan 8.270 nan 0.000 0.418 181 N N 0.343 119.067 118.700 0.039 0.000 2.309 181 N HA -0.157 4.584 4.740 0.001 0.000 0.182 181 N C 1.606 177.150 175.510 0.057 0.000 1.018 181 N CA 1.235 54.298 53.050 0.023 0.000 0.876 181 N CB -0.300 38.176 38.487 -0.019 0.000 0.972 181 N HN 0.328 nan 8.380 nan 0.000 0.434 182 I N 1.173 121.810 120.570 0.112 0.000 2.406 182 I HA -0.035 4.135 4.170 0.001 0.000 0.249 182 I C 2.435 178.614 176.117 0.104 0.000 1.122 182 I CA 0.367 61.740 61.300 0.122 0.000 1.431 182 I CB -1.008 37.109 38.000 0.195 0.000 1.087 182 I HN 0.067 nan 8.210 nan 0.000 0.424 183 L N 1.002 122.304 121.223 0.132 0.000 2.083 183 L HA -0.173 4.168 4.340 0.001 0.000 0.209 183 L C 2.810 179.687 176.870 0.011 0.000 1.083 183 L CA 1.261 56.141 54.840 0.067 0.000 0.752 183 L CB -0.640 41.469 42.059 0.084 0.000 0.899 183 L HN 0.189 nan 8.230 nan 0.000 0.433 184 A N 0.122 122.962 122.820 0.034 0.000 1.940 184 A HA -0.208 4.112 4.320 0.001 0.000 0.219 184 A C 2.192 179.799 177.584 0.038 0.000 1.176 184 A CA 1.655 53.710 52.037 0.029 0.000 0.631 184 A CB -0.253 18.769 19.000 0.035 0.000 0.814 184 A HN 0.390 nan 8.150 nan 0.000 0.446 185 K N -1.045 119.376 120.400 0.036 0.000 2.374 185 K HA 0.093 4.414 4.320 0.001 0.000 0.196 185 K C 0.962 177.579 176.600 0.028 0.000 1.023 185 K CA -0.318 55.992 56.287 0.037 0.000 1.103 185 K CB 0.276 32.795 32.500 0.031 0.000 0.848 185 K HN 0.415 nan 8.250 nan 0.000 0.528 186 R N 2.429 122.931 120.500 0.004 0.000 2.641 186 R HA 0.117 4.458 4.340 0.001 0.000 0.269 186 R C -2.502 173.780 176.300 -0.029 0.000 1.074 186 R CA -1.466 54.614 56.100 -0.033 0.000 1.133 186 R CB 0.249 30.496 30.300 -0.087 0.000 1.029 186 R HN -0.210 nan 8.270 nan 0.000 0.488 187 P HA 0.009 nan 4.420 nan 0.000 0.269 187 P C -0.795 176.505 177.300 0.000 0.000 1.215 187 P CA 0.044 63.152 63.100 0.014 0.000 0.780 187 P CB 0.260 31.947 31.700 -0.021 0.000 0.898 188 F N 0.919 120.740 119.950 -0.214 0.000 2.506 188 F HA 0.185 4.713 4.527 0.001 0.000 0.351 188 F C 0.907 176.574 175.800 -0.221 0.000 1.136 188 F CA -0.057 57.797 58.000 -0.243 0.000 1.298 188 F CB -0.499 38.439 39.000 -0.104 0.000 1.145 188 F HN 0.169 nan 8.300 nan 0.000 0.593 189 F N 0.494 120.523 119.950 0.131 0.000 2.518 189 F HA 0.195 4.723 4.527 0.001 0.000 0.359 189 F C 1.073 176.983 175.800 0.183 0.000 1.118 189 F CA -0.700 57.361 58.000 0.101 0.000 1.287 189 F CB 0.051 39.047 39.000 -0.007 0.000 1.132 189 F HN 0.411 nan 8.300 nan 0.000 0.587 190 T N -0.306 114.457 114.554 0.348 0.000 2.868 190 T HA 0.236 4.587 4.350 0.001 0.000 0.292 190 T C 0.895 175.743 174.700 0.246 0.000 1.028 190 T CA -0.707 61.536 62.100 0.239 0.000 1.059 190 T CB 0.996 69.962 68.868 0.163 0.000 0.991 190 T HN 0.683 nan 8.240 nan 0.000 0.531 191 K N 0.564 121.066 120.400 0.169 0.000 2.243 191 K HA 0.019 4.340 4.320 0.001 0.000 0.201 191 K C 2.096 178.751 176.600 0.092 0.000 1.051 191 K CA 0.757 57.126 56.287 0.136 0.000 0.970 191 K CB 0.075 32.636 32.500 0.101 0.000 0.755 191 K HN 0.621 nan 8.250 nan 0.000 0.465 192 E N 0.015 120.266 120.200 0.086 0.000 2.107 192 E HA -0.069 4.282 4.350 0.001 0.000 0.191 192 E C 1.700 178.340 176.600 0.067 0.000 0.982 192 E CA 1.190 57.626 56.400 0.060 0.000 0.809 192 E CB -0.158 29.571 29.700 0.049 0.000 0.756 192 E HN 0.375 nan 8.360 nan 0.000 0.459 193 G N -0.333 108.529 108.800 0.103 0.000 2.618 193 G HA2 -0.195 3.765 3.960 0.001 0.000 0.222 193 G HA3 -0.195 3.765 3.960 0.001 0.000 0.222 193 G C 1.268 176.252 174.900 0.140 0.000 1.520 193 G CA 0.284 45.454 45.100 0.116 0.000 0.930 193 G HN 0.264 nan 8.290 nan 0.000 0.547 194 Y N 2.242 122.595 120.300 0.088 0.000 2.241 194 Y HA -0.078 4.473 4.550 0.001 0.000 0.286 194 Y C 2.601 178.571 175.900 0.116 0.000 1.166 194 Y CA 1.684 59.830 58.100 0.077 0.000 1.203 194 Y CB -0.498 37.982 38.460 0.033 0.000 0.977 194 Y HN 0.149 nan 8.280 nan 0.000 0.529 195 G N -1.108 107.676 108.800 -0.027 0.000 2.422 195 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 195 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 195 G C 1.773 176.613 174.900 -0.100 0.000 1.140 195 G CA 1.032 46.090 45.100 -0.071 0.000 0.775 195 G HN 0.529 nan 8.290 nan 0.000 0.545 196 S N 0.457 116.127 115.700 -0.050 0.000 2.461 196 S HA 0.097 4.568 4.470 0.001 0.000 0.228 196 S C 1.325 175.887 174.600 -0.063 0.000 1.005 196 S CA 0.146 58.321 58.200 -0.042 0.000 0.942 196 S CB -0.539 62.658 63.200 -0.005 0.000 0.776 196 S HN 0.598 nan 8.310 nan 0.000 0.514 197 I N -0.254 120.265 120.570 -0.084 0.000 2.588 197 I HA 0.345 4.516 4.170 0.001 0.000 0.283 197 I C -0.072 175.976 176.117 -0.115 0.000 1.119 197 I CA -0.831 60.423 61.300 -0.077 0.000 1.419 197 I CB 0.503 38.480 38.000 -0.038 0.000 1.394 197 I HN -0.223 nan 8.210 nan 0.000 0.562 198 K N 6.087 126.403 120.400 -0.140 0.000 2.447 198 K HA 0.193 4.514 4.320 0.001 0.000 0.281 198 K C -0.612 175.876 176.600 -0.185 0.000 1.031 198 K CA 0.218 56.363 56.287 -0.237 0.000 1.019 198 K CB 0.471 32.670 32.500 -0.502 0.000 0.918 198 K HN 0.640 nan 8.250 nan 0.000 0.476 199 K N 3.406 123.748 120.400 -0.096 0.000 2.394 199 K HA 0.384 4.705 4.320 0.001 0.000 0.260 199 K C -0.525 176.164 176.600 0.148 0.000 0.967 199 K CA -0.765 55.599 56.287 0.128 0.000 0.855 199 K CB 1.090 33.665 32.500 0.125 0.000 1.101 199 K HN 0.255 nan 8.250 nan 0.000 0.433 200 I N 3.036 123.769 120.570 0.270 0.000 2.330 200 I HA 0.179 4.350 4.170 0.001 0.000 0.289 200 I C -0.765 175.634 176.117 0.470 0.000 1.001 200 I CA -0.630 60.863 61.300 0.321 0.000 1.193 200 I CB 0.571 38.749 38.000 0.297 0.000 1.345 200 I HN 0.470 nan 8.210 nan 0.000 0.461 201 Y N 6.700 127.171 120.300 0.285 0.000 2.367 201 Y HA 0.634 5.185 4.550 0.001 0.000 0.342 201 Y C -0.569 175.537 175.900 0.344 0.000 0.979 201 Y CA -0.498 57.764 58.100 0.269 0.000 1.161 201 Y CB 0.989 39.481 38.460 0.055 0.000 1.155 201 Y HN 0.313 nan 8.280 nan 0.000 0.503 202 V N 7.610 127.580 119.914 0.094 0.000 2.417 202 V HA 0.433 4.554 4.120 0.001 0.000 0.291 202 V C -0.755 175.403 176.094 0.105 0.000 1.024 202 V CA -0.688 61.712 62.300 0.167 0.000 0.861 202 V CB 0.799 32.639 31.823 0.028 0.000 0.985 202 V HN 0.833 nan 8.190 nan 0.000 0.436 203 W N 2.975 124.248 121.300 -0.045 0.000 2.959 203 W HA 0.741 5.402 4.660 0.001 0.000 0.358 203 W C -1.506 175.017 176.519 0.007 0.000 1.228 203 W CA -1.097 56.223 57.345 -0.041 0.000 1.183 203 W CB 1.409 30.956 29.460 0.146 0.000 1.467 203 W HN 0.557 nan 8.180 nan 0.000 0.578 204 T N 1.024 115.382 114.554 -0.326 0.000 2.916 204 T HA 0.255 4.606 4.350 0.001 0.000 0.298 204 T C -0.016 174.409 174.700 -0.458 0.000 1.031 204 T CA -0.088 61.697 62.100 -0.525 0.000 0.993 204 T CB 0.947 69.661 68.868 -0.256 0.000 1.045 204 T HN 0.417 nan 8.240 nan 0.000 0.454 205 D N 3.144 123.172 120.400 -0.621 0.000 2.338 205 D HA 0.015 4.656 4.640 0.001 0.000 0.239 205 D C 1.026 177.302 176.300 -0.039 0.000 1.095 205 D CA 0.338 54.191 54.000 -0.244 0.000 0.888 205 D CB 0.306 40.982 40.800 -0.207 0.000 0.899 205 D HN 0.373 nan 8.370 nan 0.000 0.525 206 Q N 0.075 119.838 119.800 -0.061 0.000 2.282 206 Q HA 0.047 4.388 4.340 0.001 0.000 0.206 206 Q C -0.083 175.940 176.000 0.037 0.000 0.878 206 Q CA -0.034 55.764 55.803 -0.009 0.000 0.944 206 Q CB 0.373 29.086 28.738 -0.041 0.000 1.100 206 Q HN 0.408 nan 8.270 nan 0.000 0.509 207 D N 1.918 122.370 120.400 0.087 0.000 2.382 207 D HA -0.049 4.591 4.640 0.001 0.000 0.259 207 D C 0.519 176.894 176.300 0.124 0.000 1.224 207 D CA 0.255 54.339 54.000 0.141 0.000 0.894 207 D CB 0.867 41.825 40.800 0.263 0.000 1.127 207 D HN -0.028 nan 8.370 nan 0.000 0.487 208 E N 3.495 123.730 120.200 0.059 0.000 2.511 208 E HA -0.027 4.324 4.350 0.001 0.000 0.196 208 E C 1.104 177.664 176.600 -0.067 0.000 1.066 208 E CA 0.131 56.553 56.400 0.035 0.000 0.871 208 E CB 0.836 30.555 29.700 0.032 0.000 0.863 208 E HN 0.656 nan 8.360 nan 0.000 0.520 209 I N -1.940 118.505 120.570 -0.208 0.000 4.193 209 I HA 0.048 4.219 4.170 0.001 0.000 0.287 209 I C -0.207 175.739 176.117 -0.284 0.000 1.175 209 I CA 0.016 60.887 61.300 -0.715 0.000 1.320 209 I CB 0.641 38.045 38.000 -0.993 0.000 1.523 209 I HN -0.233 nan 8.210 nan 0.000 0.450 210 F N 4.573 124.401 119.950 -0.205 0.000 2.640 210 F HA 0.365 4.892 4.527 0.001 0.000 0.354 210 F C 0.359 176.307 175.800 0.248 0.000 1.213 210 F CA -0.814 57.240 58.000 0.090 0.000 1.314 210 F CB -0.684 38.501 39.000 0.308 0.000 1.679 210 F HN -0.053 nan 8.300 nan 0.000 0.622 211 L N 2.612 124.005 121.223 0.283 0.000 2.516 211 L HA -0.054 4.286 4.340 0.001 0.000 0.288 211 L C -0.923 176.178 176.870 0.385 0.000 1.246 211 L CA -1.246 53.774 54.840 0.299 0.000 0.844 211 L CB -0.031 42.166 42.059 0.229 0.000 1.106 211 L HN 0.169 nan 8.230 nan 0.000 0.509 212 P HA -0.248 nan 4.420 nan 0.000 0.216 212 P C 1.413 178.870 177.300 0.260 0.000 1.157 212 P CA 1.399 64.768 63.100 0.447 0.000 0.880 212 P CB 0.122 32.062 31.700 0.400 0.000 0.791 213 E N -1.564 118.770 120.200 0.223 0.000 2.097 213 E HA -0.246 4.105 4.350 0.001 0.000 0.196 213 E C 1.827 178.548 176.600 0.201 0.000 1.000 213 E CA 1.064 57.568 56.400 0.172 0.000 0.804 213 E CB -0.553 29.230 29.700 0.138 0.000 0.740 213 E HN 0.152 nan 8.360 nan 0.000 0.454 214 F N 1.478 121.477 119.950 0.081 0.000 2.098 214 F HA -0.098 4.430 4.527 0.001 0.000 0.294 214 F C 2.331 178.216 175.800 0.142 0.000 1.107 214 F CA 1.600 59.645 58.000 0.074 0.000 1.234 214 F CB -0.331 38.651 39.000 -0.030 0.000 1.002 214 F HN -0.009 nan 8.300 nan 0.000 0.472 215 Q N 0.322 120.127 119.800 0.008 0.000 2.084 215 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 215 Q C 2.403 178.082 176.000 -0.535 0.000 0.978 215 Q CA 1.890 57.571 55.803 -0.204 0.000 0.844 215 Q CB -0.441 28.336 28.738 0.064 0.000 0.898 215 Q HN 0.475 nan 8.270 nan 0.000 0.426 216 L N -0.868 120.108 121.223 -0.412 0.000 2.093 216 L HA -0.164 4.177 4.340 0.001 0.000 0.208 216 L C 2.251 178.943 176.870 -0.297 0.000 1.085 216 L CA 1.027 55.626 54.840 -0.401 0.000 0.755 216 L CB -0.452 41.510 42.059 -0.161 0.000 0.904 216 L HN 0.355 nan 8.230 nan 0.000 0.435 217 W N 0.957 122.056 121.300 -0.336 0.000 2.342 217 W HA -0.228 4.433 4.660 0.002 0.000 0.297 217 W C 2.521 178.808 176.519 -0.387 0.000 1.213 217 W CA 1.483 58.649 57.345 -0.298 0.000 1.251 217 W CB -0.105 29.204 29.460 -0.252 0.000 1.136 217 W HN 0.120 nan 8.180 nan 0.000 0.526 218 Q N -0.122 119.341 119.800 -0.562 0.000 2.119 218 Q HA -0.177 4.163 4.340 0.001 0.000 0.201 218 Q C 2.194 177.767 176.000 -0.712 0.000 0.972 218 Q CA 1.893 57.258 55.803 -0.730 0.000 0.847 218 Q CB -0.360 28.012 28.738 -0.610 0.000 0.903 218 Q HN 0.433 nan 8.270 nan 0.000 0.433 219 I N 0.332 120.453 120.570 -0.749 0.000 2.353 219 I HA -0.215 3.956 4.170 0.001 0.000 0.248 219 I C 2.316 178.155 176.117 -0.463 0.000 1.119 219 I CA 0.915 61.813 61.300 -0.670 0.000 1.417 219 I CB -0.100 37.489 38.000 -0.685 0.000 1.078 219 I HN 0.154 nan 8.210 nan 0.000 0.421 220 E N 1.631 121.562 120.200 -0.447 0.000 2.107 220 E HA -0.240 4.111 4.350 0.001 0.000 0.191 220 E C 1.798 178.184 176.600 -0.357 0.000 0.982 220 E CA 1.518 57.712 56.400 -0.344 0.000 0.809 220 E CB -0.229 29.293 29.700 -0.297 0.000 0.756 220 E HN 0.364 nan 8.360 nan 0.000 0.459 221 N N -1.141 117.232 118.700 -0.545 0.000 2.142 221 N HA -0.173 4.568 4.740 0.001 0.000 0.186 221 N C -0.529 174.886 175.510 -0.158 0.000 1.023 221 N CA 0.959 53.724 53.050 -0.476 0.000 0.852 221 N CB -0.008 37.932 38.487 -0.912 0.000 0.998 221 N HN 0.188 nan 8.380 nan 0.000 0.424 222 Y N 0.753 120.832 120.300 -0.368 0.000 2.445 222 Y HA 0.320 4.871 4.550 0.001 0.000 0.332 222 Y C -0.975 174.755 175.900 -0.284 0.000 1.037 222 Y CA -1.390 56.556 58.100 -0.257 0.000 1.296 222 Y CB 0.516 38.844 38.460 -0.220 0.000 1.099 222 Y HN -0.139 nan 8.280 nan 0.000 0.496 223 K N 7.095 127.298 120.400 -0.328 0.000 2.361 223 K HA 0.166 4.486 4.320 0.001 0.000 0.283 223 K C -2.363 174.025 176.600 -0.353 0.000 1.078 223 K CA -1.004 55.091 56.287 -0.319 0.000 1.041 223 K CB 0.302 32.655 32.500 -0.245 0.000 0.932 223 K HN 0.350 nan 8.250 nan 0.000 0.462 224 P HA 0.020 nan 4.420 nan 0.000 0.272 224 P C -0.058 177.166 177.300 -0.127 0.000 1.230 224 P CA -0.355 62.628 63.100 -0.194 0.000 0.788 224 P CB 0.643 32.284 31.700 -0.098 0.000 0.949 225 D N 0.017 120.372 120.400 -0.074 0.000 2.183 225 D HA -0.066 4.575 4.640 0.001 0.000 0.203 225 D C 0.491 176.819 176.300 0.046 0.000 0.969 225 D CA 1.503 55.490 54.000 -0.022 0.000 0.842 225 D CB 0.350 41.144 40.800 -0.010 0.000 0.957 225 D HN 0.153 nan 8.370 nan 0.000 0.484 226 K N 0.168 120.618 120.400 0.083 0.000 2.550 226 K HA 0.303 4.624 4.320 0.001 0.000 0.252 226 K C -1.719 174.954 176.600 0.121 0.000 0.943 226 K CA -0.503 55.835 56.287 0.085 0.000 0.806 226 K CB 2.120 34.740 32.500 0.200 0.000 1.289 226 K HN -0.337 nan 8.250 nan 0.000 0.435 227 V N 4.993 124.919 119.914 0.020 0.000 2.459 227 V HA 0.539 4.660 4.120 0.001 0.000 0.295 227 V C -1.180 174.957 176.094 0.070 0.000 1.029 227 V CA -0.644 61.750 62.300 0.157 0.000 0.874 227 V CB 1.301 33.200 31.823 0.126 0.000 0.985 227 V HN 0.672 nan 8.190 nan 0.000 0.438 228 Y N 3.070 123.541 120.300 0.284 0.000 2.338 228 Y HA 0.482 5.032 4.550 0.001 0.000 0.333 228 Y C 0.141 176.168 175.900 0.212 0.000 0.968 228 Y CA -0.683 57.537 58.100 0.199 0.000 1.123 228 Y CB 1.917 40.459 38.460 0.137 0.000 1.165 228 Y HN 0.490 nan 8.280 nan 0.000 0.452 229 K N 3.897 124.436 120.400 0.232 0.000 2.334 229 K HA 0.551 4.871 4.320 0.001 0.000 0.265 229 K C -1.279 175.255 176.600 -0.111 0.000 1.039 229 K CA -0.455 55.796 56.287 -0.059 0.000 0.920 229 K CB 0.630 33.085 32.500 -0.073 0.000 1.160 229 K HN 0.507 nan 8.250 nan 0.000 0.451 230 V N 3.775 123.586 119.914 -0.172 0.000 2.614 230 V HA 0.092 4.213 4.120 0.001 0.000 0.291 230 V C 0.212 176.198 176.094 -0.181 0.000 1.049 230 V CA -0.347 61.872 62.300 -0.134 0.000 1.038 230 V CB 1.199 32.939 31.823 -0.139 0.000 0.980 230 V HN 0.714 nan 8.190 nan 0.000 0.481 231 E N 3.306 123.436 120.200 -0.116 0.000 2.167 231 E HA 0.574 4.925 4.350 0.001 0.000 0.284 231 E C 0.640 177.185 176.600 -0.091 0.000 1.016 231 E CA 0.866 57.201 56.400 -0.108 0.000 0.817 231 E CB 1.159 30.818 29.700 -0.068 0.000 1.080 231 E HN 0.998 nan 8.360 nan 0.000 0.397 232 G N 2.529 111.271 108.800 -0.097 0.000 2.484 232 G HA2 0.081 4.042 3.960 0.001 0.000 0.225 232 G HA3 0.081 4.042 3.960 0.001 0.000 0.225 232 G C 0.469 175.323 174.900 -0.075 0.000 1.250 232 G CA -0.198 44.859 45.100 -0.070 0.000 0.926 232 G HN 1.086 nan 8.290 nan 0.000 0.581 233 G N -0.415 108.352 108.800 -0.055 0.000 2.591 233 G HA2 0.348 4.308 3.960 0.001 0.000 0.278 233 G HA3 0.348 4.308 3.960 0.001 0.000 0.278 233 G C 0.063 174.934 174.900 -0.047 0.000 1.293 233 G CA 1.547 46.615 45.100 -0.053 0.000 0.930 233 G HN 2.666 nan 8.290 nan 0.000 0.562 234 D N -4.128 116.241 120.400 -0.050 0.000 3.076 234 D HA 0.458 5.099 4.640 0.001 0.000 0.301 234 D C 0.947 177.224 176.300 -0.038 0.000 1.260 234 D CA 0.264 54.249 54.000 -0.025 0.000 1.027 234 D CB -0.152 40.645 40.800 -0.005 0.000 1.370 234 D HN 0.558 nan 8.370 nan 0.000 0.602 235 H N -0.885 118.117 119.070 -0.114 0.000 2.387 235 H HA 0.156 4.713 4.556 0.001 0.000 0.299 235 H C 0.334 175.558 175.328 -0.172 0.000 1.090 235 H CA 1.429 57.380 56.048 -0.161 0.000 1.332 235 H CB -0.058 29.578 29.762 -0.210 0.000 1.386 235 H HN 0.169 nan 8.280 nan 0.000 0.516 236 L N 1.952 123.052 121.223 -0.205 0.000 2.512 236 L HA 0.128 4.469 4.340 0.001 0.000 0.247 236 L C 0.763 177.557 176.870 -0.128 0.000 1.204 236 L CA -0.246 54.442 54.840 -0.254 0.000 1.153 236 L CB 0.497 42.335 42.059 -0.368 0.000 1.415 236 L HN 0.335 nan 8.230 nan 0.000 0.406 237 L N 1.215 122.410 121.223 -0.046 0.000 2.191 237 L HA -0.182 4.159 4.340 0.001 0.000 0.212 237 L C 2.637 179.550 176.870 0.071 0.000 1.103 237 L CA 0.896 55.717 54.840 -0.031 0.000 0.769 237 L CB -0.265 41.674 42.059 -0.201 0.000 0.908 237 L HN 0.737 nan 8.230 nan 0.000 0.438 238 Q N 0.250 120.125 119.800 0.124 0.000 2.515 238 Q HA -0.107 4.233 4.340 0.001 0.000 0.212 238 Q C 1.593 177.551 176.000 -0.071 0.000 0.970 238 Q CA 1.321 57.130 55.803 0.010 0.000 0.941 238 Q CB 0.061 28.688 28.738 -0.184 0.000 0.998 238 Q HN 0.557 nan 8.270 nan 0.000 0.518 239 L N 0.309 121.485 121.223 -0.079 0.000 2.515 239 L HA 0.056 4.396 4.340 0.001 0.000 0.202 239 L C 2.227 179.080 176.870 -0.028 0.000 1.056 239 L CA 1.159 55.965 54.840 -0.058 0.000 0.847 239 L CB -0.061 41.975 42.059 -0.039 0.000 1.131 239 L HN 0.199 nan 8.230 nan 0.000 0.484 240 T N -3.532 111.002 114.554 -0.033 0.000 3.043 240 T HA 0.051 4.402 4.350 0.001 0.000 0.263 240 T C 1.183 175.868 174.700 -0.026 0.000 1.094 240 T CA 0.503 62.589 62.100 -0.022 0.000 1.127 240 T CB 0.173 69.024 68.868 -0.028 0.000 0.905 240 T HN -0.069 nan 8.240 nan 0.000 0.490 241 K N 0.964 121.347 120.400 -0.029 0.000 3.012 241 K HA 0.293 4.613 4.320 0.001 0.000 0.207 241 K C 1.043 177.630 176.600 -0.022 0.000 1.130 241 K CA -0.038 56.231 56.287 -0.030 0.000 1.021 241 K CB 0.385 32.856 32.500 -0.048 0.000 0.736 241 K HN 0.253 nan 8.250 nan 0.000 0.448 242 T N 1.296 115.839 114.554 -0.019 0.000 2.592 242 T HA -0.278 4.073 4.350 0.001 0.000 0.267 242 T C 1.839 176.522 174.700 -0.028 0.000 1.060 242 T CA 1.991 64.079 62.100 -0.020 0.000 1.167 242 T CB 0.004 68.850 68.868 -0.036 0.000 0.863 242 T HN 0.407 nan 8.240 nan 0.000 0.431 243 K N 1.039 121.424 120.400 -0.026 0.000 2.034 243 K HA -0.285 4.036 4.320 0.001 0.000 0.214 243 K C 2.184 178.767 176.600 -0.029 0.000 1.051 243 K CA 2.097 58.370 56.287 -0.024 0.000 0.931 243 K CB -0.187 32.304 32.500 -0.015 0.000 0.715 243 K HN 0.244 nan 8.250 nan 0.000 0.446 244 E N 0.981 121.164 120.200 -0.029 0.000 2.023 244 E HA -0.189 4.162 4.350 0.001 0.000 0.196 244 E C 2.039 178.605 176.600 -0.056 0.000 1.003 244 E CA 1.570 57.949 56.400 -0.034 0.000 0.809 244 E CB -0.265 29.414 29.700 -0.035 0.000 0.755 244 E HN 0.323 nan 8.360 nan 0.000 0.449 245 I N 0.941 121.478 120.570 -0.055 0.000 2.113 245 I HA -0.324 3.847 4.170 0.001 0.000 0.242 245 I C 2.282 178.330 176.117 -0.115 0.000 1.064 245 I CA 1.735 62.995 61.300 -0.066 0.000 1.320 245 I CB -1.580 36.430 38.000 0.017 0.000 1.028 245 I HN 0.090 nan 8.210 nan 0.000 0.406 246 A N 0.192 122.948 122.820 -0.106 0.000 1.940 246 A HA -0.239 4.082 4.320 0.001 0.000 0.219 246 A C 2.279 179.803 177.584 -0.100 0.000 1.176 246 A CA 1.838 53.791 52.037 -0.140 0.000 0.631 246 A CB -0.690 18.255 19.000 -0.092 0.000 0.814 246 A HN 0.514 nan 8.150 nan 0.000 0.446 247 E N -0.511 119.650 120.200 -0.065 0.000 2.077 247 E HA -0.147 4.204 4.350 0.001 0.000 0.193 247 E C 1.852 178.413 176.600 -0.065 0.000 0.989 247 E CA 1.257 57.637 56.400 -0.033 0.000 0.800 247 E CB -0.223 29.468 29.700 -0.016 0.000 0.746 247 E HN 0.726 nan 8.360 nan 0.000 0.452 248 I N 0.692 121.169 120.570 -0.155 0.000 2.286 248 I HA -0.252 3.919 4.170 0.001 0.000 0.245 248 I C 2.193 178.171 176.117 -0.233 0.000 1.104 248 I CA 0.798 61.901 61.300 -0.329 0.000 1.397 248 I CB -0.133 37.530 38.000 -0.562 0.000 1.072 248 I HN 0.130 nan 8.210 nan 0.000 0.417 249 L N 0.195 121.305 121.223 -0.189 0.000 2.131 249 L HA -0.243 4.098 4.340 0.001 0.000 0.210 249 L C 2.627 179.524 176.870 0.045 0.000 1.092 249 L CA 1.121 55.883 54.840 -0.129 0.000 0.759 249 L CB -0.538 41.224 42.059 -0.496 0.000 0.903 249 L HN 0.297 nan 8.230 nan 0.000 0.435 250 Q N 0.690 120.503 119.800 0.022 0.000 2.046 250 Q HA -0.251 4.089 4.340 0.001 0.000 0.200 250 Q C 2.020 178.110 176.000 0.150 0.000 0.975 250 Q CA 1.855 57.755 55.803 0.161 0.000 0.836 250 Q CB -0.103 28.734 28.738 0.165 0.000 0.896 250 Q HN 0.434 nan 8.270 nan 0.000 0.428 251 E N -1.163 119.092 120.200 0.092 0.000 2.110 251 E HA -0.155 4.196 4.350 0.001 0.000 0.193 251 E C 1.758 178.440 176.600 0.137 0.000 0.988 251 E CA 1.400 57.866 56.400 0.110 0.000 0.804 251 E CB 0.080 29.861 29.700 0.135 0.000 0.745 251 E HN 0.287 nan 8.360 nan 0.000 0.458 252 V N 1.006 121.018 119.914 0.164 0.000 2.307 252 V HA -0.248 3.873 4.120 0.001 0.000 0.245 252 V C 2.417 178.651 176.094 0.233 0.000 1.045 252 V CA 1.751 64.213 62.300 0.271 0.000 1.024 252 V CB -0.796 31.188 31.823 0.267 0.000 0.651 252 V HN 0.429 nan 8.190 nan 0.000 0.449 253 A N -0.146 122.793 122.820 0.199 0.000 1.978 253 A HA -0.239 4.082 4.320 0.001 0.000 0.220 253 A C 1.879 179.525 177.584 0.103 0.000 1.170 253 A CA 1.961 54.081 52.037 0.138 0.000 0.636 253 A CB -0.495 18.638 19.000 0.222 0.000 0.810 253 A HN 0.571 nan 8.150 nan 0.000 0.448 254 D N -1.261 119.194 120.400 0.090 0.000 2.347 254 D HA 0.001 4.642 4.640 0.001 0.000 0.213 254 D C 1.364 177.636 176.300 -0.046 0.000 0.985 254 D CA 1.378 55.394 54.000 0.026 0.000 0.879 254 D CB 0.048 40.868 40.800 0.034 0.000 0.919 254 D HN 0.443 nan 8.370 nan 0.000 0.526 255 T N -0.980 113.515 114.554 -0.098 0.000 3.042 255 T HA 0.059 4.409 4.350 0.001 0.000 0.245 255 T C 0.126 174.521 174.700 -0.508 0.000 1.029 255 T CA 0.257 62.141 62.100 -0.361 0.000 1.120 255 T CB 0.413 68.932 68.868 -0.581 0.000 0.917 255 T HN -0.005 nan 8.240 nan 0.000 0.467 256 Y N 2.814 123.133 120.300 0.031 0.000 2.409 256 Y HA 0.611 5.162 4.550 0.001 0.000 0.343 256 Y C 0.123 176.019 175.900 -0.008 0.000 0.973 256 Y CA -1.713 56.396 58.100 0.014 0.000 1.064 256 Y CB 1.223 39.696 38.460 0.020 0.000 1.207 256 Y HN 0.224 nan 8.280 nan 0.000 0.452 257 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 38.506 38.487 0.032 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667