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 1sck_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 0.000 177.517 177.584 -0.111 0.000 1.274 2 A CA 0.000 51.882 52.037 -0.258 0.000 0.836 2 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 3 F N 0.153 120.155 119.950 0.086 0.000 2.458 3 F HA 0.865 5.393 4.527 0.001 0.000 0.330 3 F C 0.756 176.664 175.800 0.180 0.000 1.082 3 F CA -0.272 57.821 58.000 0.155 0.000 0.995 3 F CB 2.058 41.068 39.000 0.017 0.000 1.170 3 F HN 1.035 nan 8.300 nan 0.000 0.478 4 A N 0.862 123.970 122.820 0.480 0.000 2.530 4 A HA 0.579 4.900 4.320 0.001 0.000 0.288 4 A C -1.769 175.760 177.584 -0.091 0.000 1.172 4 A CA -0.644 51.362 52.037 -0.052 0.000 0.733 4 A CB 1.341 20.004 19.000 -0.563 0.000 1.320 4 A HN 0.904 nan 8.150 nan 0.000 0.419 5 H N 0.331 119.222 119.070 -0.298 0.000 2.638 5 H HA 0.578 5.134 4.556 0.001 0.000 0.303 5 H C -1.590 173.559 175.328 -0.298 0.000 1.034 5 H CA -0.596 55.353 56.048 -0.165 0.000 1.225 5 H CB 0.258 29.997 29.762 -0.039 0.000 1.394 5 H HN 0.418 nan 8.280 nan 0.000 0.477 6 F N 4.153 124.194 119.950 0.151 0.000 2.394 6 F HA 0.257 4.785 4.527 0.003 0.000 0.340 6 F C -0.119 175.595 175.800 -0.142 0.000 1.105 6 F CA -0.634 57.318 58.000 -0.079 0.000 1.124 6 F CB 1.477 40.368 39.000 -0.183 0.000 1.145 6 F HN 0.226 nan 8.300 nan 0.000 0.505 7 V N 5.449 125.297 119.914 -0.109 0.000 2.326 7 V HA 0.310 4.431 4.120 0.001 0.000 0.281 7 V C -0.187 175.678 176.094 -0.382 0.000 1.015 7 V CA -0.757 61.358 62.300 -0.308 0.000 0.823 7 V CB 1.130 32.727 31.823 -0.377 0.000 1.009 7 V HN 0.509 nan 8.190 nan 0.000 0.436 8 L N 6.271 127.165 121.223 -0.547 0.000 2.290 8 L HA 0.580 4.921 4.340 0.001 0.000 0.284 8 L C -0.480 176.058 176.870 -0.555 0.000 1.078 8 L CA -0.210 54.058 54.840 -0.953 0.000 0.815 8 L CB 1.063 42.054 42.059 -1.779 0.000 1.162 8 L HN 0.477 nan 8.230 nan 0.000 0.435 9 I N 2.525 122.932 120.570 -0.272 0.000 2.411 9 I HA 0.214 4.384 4.170 0.001 0.000 0.284 9 I C 0.082 176.352 176.117 0.256 0.000 1.012 9 I CA -0.775 60.505 61.300 -0.033 0.000 1.119 9 I CB 1.228 39.148 38.000 -0.133 0.000 1.261 9 I HN 0.639 nan 8.210 nan 0.000 0.448 10 H N 2.831 122.114 119.070 0.355 0.000 2.639 10 H HA 0.418 4.975 4.556 0.002 0.000 0.373 10 H C 0.125 175.514 175.328 0.102 0.000 1.372 10 H CA -0.464 55.650 56.048 0.110 0.000 1.448 10 H CB 0.478 30.205 29.762 -0.057 0.000 1.544 10 H HN 0.441 nan 8.280 nan 0.000 0.615 11 T N -0.165 114.513 114.554 0.206 0.000 2.884 11 T HA 0.372 4.723 4.350 0.001 0.000 0.277 11 T C 0.546 175.561 174.700 0.526 0.000 0.976 11 T CA -0.611 61.657 62.100 0.280 0.000 0.956 11 T CB 0.087 69.015 68.868 0.100 0.000 1.113 11 T HN 0.662 nan 8.240 nan 0.000 0.554 12 I N -0.008 120.851 120.570 0.481 0.000 2.872 12 I HA 0.206 4.377 4.170 0.001 0.000 0.291 12 I C 0.923 177.318 176.117 0.464 0.000 1.216 12 I CA -0.638 60.907 61.300 0.408 0.000 1.424 12 I CB -0.431 37.696 38.000 0.211 0.000 1.351 12 I HN 0.867 nan 8.210 nan 0.000 0.592 13 C N 1.573 121.088 119.300 0.358 0.000 5.082 13 C HA -0.206 4.255 4.460 0.001 0.000 0.267 13 C C 0.806 175.929 174.990 0.223 0.000 1.720 13 C CA 1.259 60.450 59.018 0.289 0.000 1.665 13 C CB -3.541 24.376 27.740 0.295 0.000 2.220 13 C HN 1.010 nan 8.230 nan 0.000 0.596 14 H N -0.637 118.528 119.070 0.157 0.000 2.994 14 H HA 0.740 5.297 4.556 0.001 0.000 0.276 14 H C 0.695 175.700 175.328 -0.538 0.000 1.575 14 H CA 0.861 56.859 56.048 -0.084 0.000 1.583 14 H CB 0.567 30.152 29.762 -0.294 0.000 1.735 14 H HN 0.497 nan 8.280 nan 0.000 0.901 15 G N -1.791 106.439 108.800 -0.951 0.000 2.663 15 G HA2 0.454 4.415 3.960 0.001 0.000 0.299 15 G HA3 0.454 4.415 3.960 0.001 0.000 0.299 15 G C 0.184 174.636 174.900 -0.746 0.000 1.372 15 G CA -0.234 44.266 45.100 -1.000 0.000 0.781 15 G HN 0.669 nan 8.290 nan 0.000 0.491 16 A N -0.141 122.604 122.820 -0.125 0.000 2.032 16 A HA -0.052 4.269 4.320 0.001 0.000 0.221 16 A C 1.980 179.622 177.584 0.097 0.000 1.165 16 A CA 2.234 54.370 52.037 0.166 0.000 0.645 16 A CB -1.063 18.066 19.000 0.214 0.000 0.807 16 A HN 1.103 nan 8.150 nan 0.000 0.453 17 W N -0.898 120.453 121.300 0.085 0.000 2.359 17 W HA -0.177 4.484 4.660 0.002 0.000 0.275 17 W C 1.352 177.937 176.519 0.111 0.000 1.217 17 W CA 0.936 58.321 57.345 0.066 0.000 1.196 17 W CB -0.985 28.454 29.460 -0.034 0.000 1.129 17 W HN 0.328 nan 8.180 nan 0.000 0.566 18 I N 0.439 120.677 120.570 -0.554 0.000 2.614 18 I HA -0.129 4.042 4.170 0.001 0.000 0.258 18 I C 1.318 177.211 176.117 -0.374 0.000 1.189 18 I CA 0.975 61.938 61.300 -0.560 0.000 1.462 18 I CB -0.572 36.794 38.000 -1.056 0.000 1.092 18 I HN -0.025 nan 8.210 nan 0.000 0.442 19 W N 0.513 121.791 121.300 -0.036 0.000 3.388 19 W HA 0.109 4.770 4.660 0.002 0.000 0.324 19 W C 2.202 178.726 176.519 0.010 0.000 1.250 19 W CA 0.108 57.416 57.345 -0.062 0.000 1.809 19 W CB -0.632 28.770 29.460 -0.096 0.000 1.083 19 W HN 0.295 nan 8.180 nan 0.000 0.685 20 H N 0.052 119.230 119.070 0.180 0.000 2.518 20 H HA -0.019 4.538 4.556 0.001 0.000 0.289 20 H C 1.122 176.518 175.328 0.114 0.000 1.051 20 H CA 1.254 57.394 56.048 0.154 0.000 1.280 20 H CB -0.057 29.802 29.762 0.161 0.000 1.380 20 H HN 0.244 nan 8.280 nan 0.000 0.566 21 K N -0.188 119.984 120.400 -0.381 0.000 2.214 21 K HA 0.060 4.380 4.320 0.001 0.000 0.201 21 K C 2.265 178.816 176.600 -0.081 0.000 1.049 21 K CA 0.475 56.597 56.287 -0.275 0.000 0.978 21 K CB 0.241 32.542 32.500 -0.332 0.000 0.842 21 K HN 0.076 nan 8.250 nan 0.000 0.474 22 L N 2.334 123.549 121.223 -0.012 0.000 2.109 22 L HA -0.078 4.262 4.340 0.001 0.000 0.207 22 L C 2.230 179.094 176.870 -0.010 0.000 1.086 22 L CA 1.752 56.600 54.840 0.012 0.000 0.760 22 L CB -0.278 41.839 42.059 0.097 0.000 0.910 22 L HN -0.005 nan 8.230 nan 0.000 0.437 23 K N 0.037 120.455 120.400 0.030 0.000 2.020 23 K HA -0.141 4.180 4.320 0.001 0.000 0.212 23 K C -0.619 175.987 176.600 0.010 0.000 1.050 23 K CA 2.039 58.330 56.287 0.007 0.000 0.929 23 K CB -1.127 31.403 32.500 0.051 0.000 0.714 23 K HN 0.314 nan 8.250 nan 0.000 0.443 24 P HA -0.161 nan 4.420 nan 0.000 0.220 24 P C 1.455 178.759 177.300 0.006 0.000 1.148 24 P CA 0.913 64.023 63.100 0.016 0.000 0.803 24 P CB 0.019 31.733 31.700 0.023 0.000 0.782 25 L N -0.412 120.810 121.223 -0.002 0.000 2.056 25 L HA -0.052 4.288 4.340 0.001 0.000 0.207 25 L C 2.531 179.411 176.870 0.016 0.000 1.078 25 L CA 1.517 56.356 54.840 -0.002 0.000 0.749 25 L CB -1.426 40.623 42.059 -0.016 0.000 0.901 25 L HN -0.183 nan 8.230 nan 0.000 0.433 26 L N -0.854 120.375 121.223 0.010 0.000 2.093 26 L HA -0.189 4.152 4.340 0.001 0.000 0.208 26 L C 2.421 179.381 176.870 0.150 0.000 1.085 26 L CA 1.282 56.174 54.840 0.087 0.000 0.755 26 L CB -0.519 41.520 42.059 -0.033 0.000 0.904 26 L HN 0.342 nan 8.230 nan 0.000 0.435 27 E N 0.198 120.434 120.200 0.059 0.000 2.150 27 E HA -0.164 4.186 4.350 0.001 0.000 0.193 27 E C 2.210 178.785 176.600 -0.041 0.000 0.985 27 E CA 0.961 57.366 56.400 0.008 0.000 0.814 27 E CB -0.125 29.571 29.700 -0.007 0.000 0.752 27 E HN 0.478 nan 8.360 nan 0.000 0.466 28 A N 0.790 123.602 122.820 -0.015 0.000 2.121 28 A HA -0.062 4.259 4.320 0.001 0.000 0.218 28 A C 1.942 179.508 177.584 -0.031 0.000 1.154 28 A CA 0.714 52.736 52.037 -0.024 0.000 0.679 28 A CB -0.236 18.761 19.000 -0.005 0.000 0.795 28 A HN 0.146 nan 8.150 nan 0.000 0.458 29 L N -1.866 119.343 121.223 -0.024 0.000 2.567 29 L HA 0.232 4.572 4.340 0.001 0.000 0.225 29 L C 1.617 178.359 176.870 -0.214 0.000 1.119 29 L CA 0.612 55.428 54.840 -0.039 0.000 0.871 29 L CB 0.123 42.226 42.059 0.074 0.000 1.036 29 L HN 0.550 nan 8.230 nan 0.000 0.459 30 G N -1.085 107.512 108.800 -0.338 0.000 2.163 30 G HA2 -0.190 3.771 3.960 0.001 0.000 0.213 30 G HA3 -0.190 3.771 3.960 0.001 0.000 0.213 30 G C 0.186 174.598 174.900 -0.815 0.000 0.991 30 G CA -0.506 44.144 45.100 -0.751 0.000 0.653 30 G HN 0.334 nan 8.290 nan 0.000 0.518 31 H N 0.183 119.172 119.070 -0.135 0.000 2.508 31 H HA 0.501 5.057 4.556 0.001 0.000 0.358 31 H C 0.387 175.687 175.328 -0.047 0.000 1.212 31 H CA 0.218 56.273 56.048 0.010 0.000 1.356 31 H CB 1.273 31.216 29.762 0.302 0.000 1.525 31 H HN 0.318 nan 8.280 nan 0.000 0.578 32 K N 1.183 121.642 120.400 0.099 0.000 2.156 32 K HA 0.440 4.761 4.320 0.001 0.000 0.271 32 K C -1.343 175.287 176.600 0.050 0.000 0.995 32 K CA -0.529 55.711 56.287 -0.079 0.000 0.890 32 K CB 0.765 33.055 32.500 -0.350 0.000 1.073 32 K HN 0.243 nan 8.250 nan 0.000 0.454 33 V N 2.896 122.830 119.914 0.033 0.000 2.638 33 V HA 0.351 4.472 4.120 0.001 0.000 0.306 33 V C -0.799 175.326 176.094 0.051 0.000 1.052 33 V CA -0.832 61.527 62.300 0.097 0.000 0.885 33 V CB 2.101 33.950 31.823 0.044 0.000 0.999 33 V HN 0.867 nan 8.190 nan 0.000 0.424 34 T N 3.813 118.391 114.554 0.040 0.000 2.809 34 T HA 0.691 5.042 4.350 0.001 0.000 0.284 34 T C -0.188 174.379 174.700 -0.222 0.000 0.992 34 T CA -0.285 61.764 62.100 -0.085 0.000 0.957 34 T CB 1.491 70.223 68.868 -0.227 0.000 0.942 34 T HN 0.930 nan 8.240 nan 0.000 0.439 35 A N 4.704 127.435 122.820 -0.147 0.000 2.293 35 A HA 0.728 5.049 4.320 0.001 0.000 0.312 35 A C -0.231 177.329 177.584 -0.039 0.000 1.309 35 A CA -0.616 51.348 52.037 -0.123 0.000 0.839 35 A CB 0.147 19.155 19.000 0.014 0.000 1.155 35 A HN 0.829 nan 8.150 nan 0.000 0.501 36 L N 1.396 122.572 121.223 -0.078 0.000 2.399 36 L HA 0.400 4.740 4.340 0.001 0.000 0.266 36 L C -0.353 176.612 176.870 0.157 0.000 1.114 36 L CA -0.800 54.028 54.840 -0.020 0.000 0.804 36 L CB 0.989 42.968 42.059 -0.134 0.000 1.146 36 L HN 0.505 nan 8.230 nan 0.000 0.451 37 D N 2.080 122.574 120.400 0.156 0.000 2.280 37 D HA 0.436 5.077 4.640 0.001 0.000 0.236 37 D C -0.044 176.397 176.300 0.234 0.000 1.082 37 D CA -0.238 53.915 54.000 0.256 0.000 0.834 37 D CB 1.564 42.462 40.800 0.163 0.000 1.100 37 D HN 0.235 nan 8.370 nan 0.000 0.486 38 L N 1.025 122.478 121.223 0.383 0.000 2.482 38 L HA 0.385 4.726 4.340 0.001 0.000 0.242 38 L C 1.076 178.028 176.870 0.137 0.000 1.210 38 L CA -0.863 53.989 54.840 0.020 0.000 0.819 38 L CB 0.248 42.036 42.059 -0.452 0.000 1.203 38 L HN 0.327 nan 8.230 nan 0.000 0.495 39 A N 0.775 123.647 122.820 0.086 0.000 2.540 39 A HA 0.343 4.664 4.320 0.001 0.000 0.239 39 A C 1.027 178.804 177.584 0.323 0.000 1.061 39 A CA 0.350 52.512 52.037 0.209 0.000 0.758 39 A CB -0.294 18.832 19.000 0.212 0.000 0.991 39 A HN 1.315 nan 8.150 nan 0.000 0.502 40 A N 2.145 125.098 122.820 0.221 0.000 2.798 40 A HA -0.082 4.238 4.320 0.001 0.000 0.282 40 A C 0.660 178.375 177.584 0.217 0.000 1.464 40 A CA 1.289 53.441 52.037 0.192 0.000 0.844 40 A CB -2.330 16.779 19.000 0.182 0.000 1.006 40 A HN 1.598 nan 8.150 nan 0.000 0.577 41 S N -1.756 114.089 115.700 0.240 0.000 2.566 41 S HA 0.805 5.275 4.470 0.001 0.000 0.298 41 S C 1.185 175.869 174.600 0.140 0.000 1.083 41 S CA 0.226 58.555 58.200 0.216 0.000 0.978 41 S CB 1.725 65.128 63.200 0.338 0.000 1.073 41 S HN 2.345 nan 8.310 nan 0.000 0.491 42 G N 0.941 109.820 108.800 0.132 0.000 2.622 42 G HA2 -0.303 3.658 3.960 0.001 0.000 0.307 42 G HA3 -0.303 3.658 3.960 0.001 0.000 0.307 42 G C 0.704 175.682 174.900 0.130 0.000 1.226 42 G CA 0.606 45.824 45.100 0.197 0.000 0.997 42 G HN 1.723 nan 8.290 nan 0.000 0.551 43 V N -0.801 119.181 119.914 0.114 0.000 3.249 43 V HA 0.501 4.621 4.120 0.001 0.000 0.338 43 V C 0.549 176.687 176.094 0.073 0.000 1.363 43 V CA 0.820 63.164 62.300 0.073 0.000 1.205 43 V CB -0.069 31.788 31.823 0.057 0.000 1.164 43 V HN 0.691 nan 8.190 nan 0.000 0.458 44 D N 2.572 123.028 120.400 0.092 0.000 2.424 44 D HA 0.182 4.823 4.640 0.001 0.000 0.244 44 D C -0.557 175.787 176.300 0.073 0.000 1.134 44 D CA -1.134 52.920 54.000 0.090 0.000 0.881 44 D CB 1.436 42.306 40.800 0.117 0.000 1.191 44 D HN 0.208 nan 8.370 nan 0.000 0.445 45 P HA -0.089 nan 4.420 nan 0.000 0.226 45 P C -0.082 177.245 177.300 0.046 0.000 1.153 45 P CA 0.622 63.749 63.100 0.046 0.000 0.777 45 P CB 0.351 32.075 31.700 0.040 0.000 0.794 46 R N 0.163 120.700 120.500 0.061 0.000 2.582 46 R HA 0.266 4.606 4.340 0.001 0.000 0.271 46 R C 0.695 177.029 176.300 0.056 0.000 1.078 46 R CA -0.328 55.808 56.100 0.061 0.000 1.127 46 R CB 0.342 30.691 30.300 0.081 0.000 1.038 46 R HN 0.094 nan 8.270 nan 0.000 0.500 47 Q N 1.279 121.098 119.800 0.033 0.000 2.226 47 Q HA 0.118 4.459 4.340 0.001 0.000 0.256 47 Q C 0.903 176.905 176.000 0.004 0.000 0.962 47 Q CA -0.492 55.316 55.803 0.007 0.000 0.887 47 Q CB 1.641 30.360 28.738 -0.032 0.000 1.282 47 Q HN 0.502 nan 8.270 nan 0.000 0.449 48 I N 1.755 122.320 120.570 -0.008 0.000 2.335 48 I HA -0.272 3.899 4.170 0.001 0.000 0.251 48 I C 1.240 177.216 176.117 -0.235 0.000 1.129 48 I CA 1.584 62.878 61.300 -0.011 0.000 1.402 48 I CB 0.113 38.135 38.000 0.036 0.000 1.069 48 I HN 0.621 nan 8.210 nan 0.000 0.424 49 E N 0.392 120.322 120.200 -0.450 0.000 2.401 49 E HA -0.193 4.158 4.350 0.001 0.000 0.199 49 E C 1.806 178.303 176.600 -0.171 0.000 1.023 49 E CA 0.900 56.857 56.400 -0.738 0.000 0.859 49 E CB -0.203 29.245 29.700 -0.420 0.000 0.780 49 E HN 0.606 nan 8.360 nan 0.000 0.523 50 E N -0.188 119.993 120.200 -0.032 0.000 2.442 50 E HA 0.016 4.367 4.350 0.001 0.000 0.195 50 E C -0.070 176.615 176.600 0.142 0.000 1.030 50 E CA 0.055 56.496 56.400 0.069 0.000 0.869 50 E CB 0.433 30.166 29.700 0.056 0.000 0.857 50 E HN 0.156 nan 8.360 nan 0.000 0.505 51 I N 0.640 121.337 120.570 0.211 0.000 2.336 51 I HA 0.174 4.344 4.170 0.001 0.000 0.292 51 I C 1.186 177.544 176.117 0.401 0.000 0.991 51 I CA -0.102 61.360 61.300 0.269 0.000 1.227 51 I CB 1.177 39.376 38.000 0.332 0.000 1.366 51 I HN -0.073 nan 8.210 nan 0.000 0.466 52 G N 3.997 112.914 108.800 0.195 0.000 3.159 52 G HA2 0.275 4.236 3.960 0.001 0.000 0.232 52 G HA3 0.275 4.236 3.960 0.001 0.000 0.232 52 G C 0.280 175.173 174.900 -0.011 0.000 1.116 52 G CA 0.336 45.549 45.100 0.188 0.000 0.767 52 G HN 0.675 nan 8.290 nan 0.000 0.547 53 S N -2.014 113.418 115.700 -0.446 0.000 2.611 53 S HA 0.430 4.901 4.470 0.001 0.000 0.268 53 S C 0.007 174.002 174.600 -1.009 0.000 1.156 53 S CA -0.615 57.214 58.200 -0.619 0.000 0.817 53 S CB 0.601 63.706 63.200 -0.157 0.000 1.122 53 S HN -0.109 nan 8.310 nan 0.000 0.466 54 F N 1.444 121.013 119.950 -0.635 0.000 2.293 54 F HA 0.073 4.600 4.527 0.001 0.000 0.300 54 F C 1.584 177.379 175.800 -0.008 0.000 1.086 54 F CA 1.663 59.549 58.000 -0.190 0.000 1.375 54 F CB -0.351 38.728 39.000 0.132 0.000 1.045 54 F HN 0.738 nan 8.300 nan 0.000 0.516 55 D N -0.358 120.129 120.400 0.144 0.000 2.117 55 D HA -0.152 4.489 4.640 0.001 0.000 0.198 55 D C 2.066 178.403 176.300 0.061 0.000 0.982 55 D CA 1.397 55.474 54.000 0.129 0.000 0.828 55 D CB -0.166 40.691 40.800 0.094 0.000 0.967 55 D HN 0.337 nan 8.370 nan 0.000 0.464 56 E N -0.600 119.594 120.200 -0.010 0.000 2.106 56 E HA -0.189 4.162 4.350 0.001 0.000 0.192 56 E C 1.680 178.305 176.600 0.041 0.000 0.984 56 E CA 0.485 56.889 56.400 0.007 0.000 0.806 56 E CB -0.124 29.567 29.700 -0.014 0.000 0.750 56 E HN 0.371 nan 8.360 nan 0.000 0.458 57 Y N 1.377 121.576 120.300 -0.168 0.000 2.274 57 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 57 Y C 1.920 177.801 175.900 -0.031 0.000 1.145 57 Y CA 1.289 59.316 58.100 -0.123 0.000 1.203 57 Y CB -0.104 38.168 38.460 -0.314 0.000 0.984 57 Y HN -0.142 nan 8.280 nan 0.000 0.533 58 S N 0.800 116.439 115.700 -0.102 0.000 2.603 58 S HA -0.092 4.379 4.470 0.001 0.000 0.220 58 S C 1.752 176.327 174.600 -0.043 0.000 0.967 58 S CA 0.506 58.633 58.200 -0.122 0.000 0.920 58 S CB -0.298 62.935 63.200 0.054 0.000 0.773 58 S HN 0.529 nan 8.310 nan 0.000 0.529 59 E N 2.466 122.663 120.200 -0.005 0.000 2.086 59 E HA -0.197 4.154 4.350 0.001 0.000 0.205 59 E C -1.131 175.489 176.600 0.034 0.000 1.027 59 E CA 1.916 58.337 56.400 0.035 0.000 0.830 59 E CB -1.219 28.510 29.700 0.047 0.000 0.751 59 E HN 0.322 nan 8.360 nan 0.000 0.456 60 P HA -0.142 nan 4.420 nan 0.000 0.216 60 P C 1.680 179.004 177.300 0.040 0.000 1.150 60 P CA 1.066 64.183 63.100 0.028 0.000 0.837 60 P CB -0.182 31.524 31.700 0.010 0.000 0.786 61 L N -1.116 120.105 121.223 -0.003 0.000 2.044 61 L HA -0.085 4.255 4.340 0.001 0.000 0.205 61 L C 2.106 179.025 176.870 0.082 0.000 1.075 61 L CA 1.718 56.567 54.840 0.015 0.000 0.747 61 L CB -1.309 40.725 42.059 -0.042 0.000 0.903 61 L HN -0.130 nan 8.230 nan 0.000 0.435 62 L N -1.097 120.182 121.223 0.093 0.000 2.046 62 L HA -0.194 4.147 4.340 0.001 0.000 0.208 62 L C 2.344 179.244 176.870 0.051 0.000 1.077 62 L CA 1.717 56.652 54.840 0.158 0.000 0.747 62 L CB -1.182 41.013 42.059 0.227 0.000 0.896 62 L HN 0.259 nan 8.230 nan 0.000 0.432 63 T N -0.205 114.388 114.554 0.065 0.000 2.788 63 T HA -0.209 4.142 4.350 0.001 0.000 0.268 63 T C 1.592 176.284 174.700 -0.014 0.000 1.044 63 T CA 1.412 63.533 62.100 0.034 0.000 1.139 63 T CB -0.333 68.571 68.868 0.060 0.000 0.867 63 T HN 0.256 nan 8.240 nan 0.000 0.454 64 F N 1.710 121.596 119.950 -0.107 0.000 2.102 64 F HA 0.004 4.533 4.527 0.003 0.000 0.298 64 F C 1.856 177.527 175.800 -0.215 0.000 1.105 64 F CA 1.134 59.059 58.000 -0.124 0.000 1.239 64 F CB -0.438 38.498 39.000 -0.107 0.000 0.991 64 F HN 0.038 nan 8.300 nan 0.000 0.474 65 L N 0.098 121.139 121.223 -0.303 0.000 2.083 65 L HA -0.178 4.163 4.340 0.001 0.000 0.209 65 L C 2.407 178.787 176.870 -0.817 0.000 1.083 65 L CA 1.624 56.094 54.840 -0.617 0.000 0.752 65 L CB -0.801 40.845 42.059 -0.687 0.000 0.899 65 L HN 0.171 nan 8.230 nan 0.000 0.433 66 E N 0.885 120.644 120.200 -0.735 0.000 2.153 66 E HA -0.197 4.154 4.350 0.001 0.000 0.194 66 E C 2.007 178.453 176.600 -0.256 0.000 0.988 66 E CA 1.395 57.556 56.400 -0.399 0.000 0.811 66 E CB -0.055 29.588 29.700 -0.094 0.000 0.746 66 E HN 0.370 nan 8.360 nan 0.000 0.466 67 A N 0.179 122.816 122.820 -0.305 0.000 2.206 67 A HA 0.115 4.436 4.320 0.001 0.000 0.211 67 A C 0.747 178.157 177.584 -0.291 0.000 1.158 67 A CA -0.003 51.881 52.037 -0.254 0.000 0.761 67 A CB -0.391 18.465 19.000 -0.241 0.000 0.801 67 A HN 0.235 nan 8.150 nan 0.000 0.473 68 L N 1.289 122.284 121.223 -0.379 0.000 2.410 68 L HA 0.196 4.537 4.340 0.001 0.000 0.273 68 L C -2.248 174.525 176.870 -0.161 0.000 1.144 68 L CA -1.770 52.890 54.840 -0.299 0.000 0.863 68 L CB 0.619 42.479 42.059 -0.331 0.000 1.140 68 L HN 0.065 nan 8.230 nan 0.000 0.463 69 P HA 0.117 nan 4.420 nan 0.000 0.270 69 P C -2.429 174.845 177.300 -0.043 0.000 1.223 69 P CA -0.977 62.087 63.100 -0.060 0.000 0.785 69 P CB -0.033 31.641 31.700 -0.043 0.000 0.923 70 P HA 0.033 nan 4.420 nan 0.000 0.264 70 P C 0.998 178.294 177.300 -0.007 0.000 1.183 70 P CA 1.438 64.533 63.100 -0.008 0.000 0.763 70 P CB 0.034 31.734 31.700 0.000 0.000 0.807 71 G N 1.743 110.542 108.800 -0.001 0.000 2.268 71 G HA2 -0.235 3.726 3.960 0.001 0.000 0.240 71 G HA3 -0.235 3.726 3.960 0.001 0.000 0.240 71 G C 0.040 174.940 174.900 0.000 0.000 1.010 71 G CA -0.334 44.767 45.100 0.002 0.000 0.618 71 G HN 0.567 nan 8.290 nan 0.000 0.516 72 E N 1.396 121.590 120.200 -0.010 0.000 2.223 72 E HA 0.474 4.825 4.350 0.001 0.000 0.282 72 E C 0.041 176.628 176.600 -0.022 0.000 1.046 72 E CA 0.059 56.453 56.400 -0.009 0.000 0.857 72 E CB 0.674 30.365 29.700 -0.016 0.000 1.055 72 E HN 0.381 nan 8.360 nan 0.000 0.409 73 K N 1.421 121.814 120.400 -0.011 0.000 2.267 73 K HA 0.552 4.873 4.320 0.001 0.000 0.246 73 K C -0.580 175.989 176.600 -0.052 0.000 0.954 73 K CA -0.854 55.417 56.287 -0.027 0.000 0.824 73 K CB 1.972 34.467 32.500 -0.009 0.000 1.167 73 K HN 0.294 nan 8.250 nan 0.000 0.431 74 V N -1.504 118.356 119.914 -0.089 0.000 3.102 74 V HA 0.623 4.744 4.120 0.001 0.000 0.312 74 V C -0.665 175.341 176.094 -0.147 0.000 1.135 74 V CA -1.090 61.115 62.300 -0.158 0.000 1.022 74 V CB 1.621 33.305 31.823 -0.231 0.000 1.056 74 V HN 0.653 nan 8.190 nan 0.000 0.436 75 I N 2.608 123.050 120.570 -0.214 0.000 2.355 75 I HA 0.417 4.588 4.170 0.001 0.000 0.288 75 I C -0.460 175.606 176.117 -0.085 0.000 0.999 75 I CA -0.433 60.778 61.300 -0.148 0.000 1.163 75 I CB 1.545 39.411 38.000 -0.223 0.000 1.316 75 I HN 0.458 nan 8.210 nan 0.000 0.454 76 L N 6.945 128.109 121.223 -0.098 0.000 2.350 76 L HA 0.497 4.838 4.340 0.001 0.000 0.275 76 L C -0.486 176.279 176.870 -0.176 0.000 1.099 76 L CA -0.719 54.033 54.840 -0.146 0.000 0.808 76 L CB 1.352 43.319 42.059 -0.153 0.000 1.149 76 L HN 0.285 nan 8.230 nan 0.000 0.442 77 V N 1.904 121.674 119.914 -0.239 0.000 2.447 77 V HA 0.607 4.728 4.120 0.001 0.000 0.292 77 V C 0.286 176.222 176.094 -0.265 0.000 1.021 77 V CA -0.495 61.640 62.300 -0.275 0.000 0.850 77 V CB 1.533 33.126 31.823 -0.384 0.000 1.005 77 V HN 0.893 nan 8.190 nan 0.000 0.426 78 G N 2.585 111.273 108.800 -0.187 0.000 2.452 78 G HA2 0.655 4.615 3.960 0.001 0.000 0.324 78 G HA3 0.655 4.615 3.960 0.001 0.000 0.324 78 G C -1.193 173.758 174.900 0.084 0.000 1.214 78 G CA -0.298 44.775 45.100 -0.045 0.000 0.947 78 G HN 0.503 nan 8.290 nan 0.000 0.478 79 E N 1.743 122.024 120.200 0.135 0.000 2.171 79 E HA 0.521 4.872 4.350 0.001 0.000 0.271 79 E C 0.622 177.217 176.600 -0.007 0.000 0.916 79 E CA -0.108 56.303 56.400 0.018 0.000 0.774 79 E CB 1.524 31.085 29.700 -0.232 0.000 1.128 79 E HN 0.495 nan 8.360 nan 0.000 0.403 80 S N 2.198 117.841 115.700 -0.095 0.000 4.150 80 S HA -0.325 4.146 4.470 0.001 0.000 0.575 80 S C 1.330 176.117 174.600 0.310 0.000 1.878 80 S CA 1.441 59.569 58.200 -0.121 0.000 4.245 80 S CB -1.449 61.690 63.200 -0.101 0.000 0.231 80 S HN 0.827 nan 8.310 nan 0.000 0.469 81 C N 3.073 122.611 119.300 0.396 0.000 2.491 81 C HA 0.223 4.684 4.460 0.001 0.000 0.277 81 C C 2.671 177.923 174.990 0.436 0.000 1.455 81 C CA 0.353 59.667 59.018 0.492 0.000 1.758 81 C CB -2.050 26.057 27.740 0.612 0.000 1.745 81 C HN 0.933 nan 8.230 nan 0.000 0.558 82 G N 1.112 110.097 108.800 0.307 0.000 2.479 82 G HA2 -0.054 3.907 3.960 0.001 0.000 0.220 82 G HA3 -0.054 3.907 3.960 0.001 0.000 0.220 82 G C 1.736 176.729 174.900 0.156 0.000 1.115 82 G CA 1.044 46.269 45.100 0.209 0.000 0.757 82 G HN 0.562 nan 8.290 nan 0.000 0.560 83 G N 0.806 109.740 108.800 0.225 0.000 2.450 83 G HA2 -0.153 3.808 3.960 0.001 0.000 0.220 83 G HA3 -0.153 3.808 3.960 0.001 0.000 0.220 83 G C 1.725 176.692 174.900 0.112 0.000 1.130 83 G CA 0.644 45.913 45.100 0.281 0.000 0.760 83 G HN 0.456 nan 8.290 nan 0.000 0.557 84 L N 0.044 121.287 121.223 0.033 0.000 2.109 84 L HA -0.017 4.324 4.340 0.001 0.000 0.207 84 L C 2.638 179.450 176.870 -0.095 0.000 1.086 84 L CA 0.993 55.708 54.840 -0.209 0.000 0.760 84 L CB -0.322 41.347 42.059 -0.651 0.000 0.910 84 L HN 0.199 nan 8.230 nan 0.000 0.437 85 N N 0.030 118.814 118.700 0.140 0.000 2.244 85 N HA -0.134 4.607 4.740 0.001 0.000 0.183 85 N C 1.842 177.355 175.510 0.004 0.000 1.016 85 N CA 1.056 54.196 53.050 0.150 0.000 0.866 85 N CB -0.082 38.472 38.487 0.111 0.000 0.980 85 N HN 0.246 nan 8.380 nan 0.000 0.430 86 I N 0.760 121.297 120.570 -0.055 0.000 2.179 86 I HA -0.250 3.921 4.170 0.001 0.000 0.242 86 I C 2.377 178.421 176.117 -0.121 0.000 1.088 86 I CA 0.912 62.165 61.300 -0.078 0.000 1.357 86 I CB -0.358 37.560 38.000 -0.136 0.000 1.051 86 I HN 0.184 nan 8.210 nan 0.000 0.409 87 A N 1.039 123.599 122.820 -0.433 0.000 1.902 87 A HA -0.182 4.139 4.320 0.001 0.000 0.217 87 A C 2.292 179.549 177.584 -0.545 0.000 1.181 87 A CA 1.516 52.905 52.037 -1.081 0.000 0.623 87 A CB -0.824 16.745 19.000 -2.384 0.000 0.818 87 A HN 0.376 nan 8.150 nan 0.000 0.443 88 I N -0.318 120.111 120.570 -0.236 0.000 2.179 88 I HA -0.289 3.882 4.170 0.001 0.000 0.242 88 I C 2.968 179.151 176.117 0.111 0.000 1.088 88 I CA 1.126 62.500 61.300 0.123 0.000 1.357 88 I CB -0.329 37.794 38.000 0.204 0.000 1.051 88 I HN 0.365 nan 8.210 nan 0.000 0.409 89 A N 0.614 123.488 122.820 0.090 0.000 1.930 89 A HA -0.114 4.207 4.320 0.001 0.000 0.217 89 A C 2.502 180.192 177.584 0.176 0.000 1.175 89 A CA 1.677 53.813 52.037 0.165 0.000 0.627 89 A CB -0.747 18.333 19.000 0.133 0.000 0.815 89 A HN 0.433 nan 8.150 nan 0.000 0.443 90 A N -0.489 122.414 122.820 0.137 0.000 2.015 90 A HA -0.115 4.206 4.320 0.001 0.000 0.219 90 A C 1.529 179.208 177.584 0.159 0.000 1.163 90 A CA 1.690 53.833 52.037 0.177 0.000 0.646 90 A CB -0.394 18.778 19.000 0.286 0.000 0.806 90 A HN 0.383 nan 8.150 nan 0.000 0.448 91 D N -1.575 118.914 120.400 0.148 0.000 2.349 91 D HA 0.072 4.713 4.640 0.001 0.000 0.224 91 D C 1.525 177.835 176.300 0.017 0.000 1.029 91 D CA 0.807 54.886 54.000 0.132 0.000 0.879 91 D CB 0.363 41.286 40.800 0.204 0.000 0.906 91 D HN 0.541 nan 8.370 nan 0.000 0.528 92 K N -1.251 119.110 120.400 -0.064 0.000 2.462 92 K HA 0.091 4.412 4.320 0.001 0.000 0.201 92 K C -0.169 176.060 176.600 -0.619 0.000 1.268 92 K CA 0.234 56.302 56.287 -0.364 0.000 0.933 92 K CB 0.648 32.869 32.500 -0.464 0.000 1.162 92 K HN -0.083 nan 8.250 nan 0.000 0.527 93 Y N 0.108 120.439 120.300 0.051 0.000 2.629 93 Y HA 0.130 4.680 4.550 0.000 0.000 0.282 93 Y C 1.108 177.029 175.900 0.034 0.000 0.994 93 Y CA -1.204 56.915 58.100 0.033 0.000 1.126 93 Y CB -0.387 38.085 38.460 0.020 0.000 1.187 93 Y HN 0.209 nan 8.280 nan 0.000 0.600 94 C N -1.041 118.336 119.300 0.128 0.000 2.403 94 C HA -0.195 4.266 4.460 0.001 0.000 0.279 94 C C 2.438 177.479 174.990 0.085 0.000 1.269 94 C CA 1.534 60.614 59.018 0.104 0.000 1.774 94 C CB -0.644 27.146 27.740 0.083 0.000 1.993 94 C HN 0.690 nan 8.230 nan 0.000 0.496 95 E N 2.101 122.352 120.200 0.084 0.000 2.338 95 E HA -0.173 4.178 4.350 0.001 0.000 0.197 95 E C 1.442 178.077 176.600 0.059 0.000 1.007 95 E CA 1.195 57.633 56.400 0.064 0.000 0.849 95 E CB -0.552 29.183 29.700 0.059 0.000 0.774 95 E HN 0.766 nan 8.360 nan 0.000 0.506 96 K N 0.497 120.944 120.400 0.078 0.000 2.374 96 K HA 0.313 4.634 4.320 0.001 0.000 0.196 96 K C 0.336 176.945 176.600 0.014 0.000 1.023 96 K CA -0.040 56.269 56.287 0.035 0.000 1.103 96 K CB 0.667 33.177 32.500 0.016 0.000 0.848 96 K HN 0.121 nan 8.250 nan 0.000 0.528 97 I N 1.096 121.686 120.570 0.033 0.000 2.328 97 I HA 0.140 4.310 4.170 0.001 0.000 0.287 97 I C 1.010 177.129 176.117 0.002 0.000 1.012 97 I CA -0.404 60.902 61.300 0.011 0.000 1.195 97 I CB 1.701 39.722 38.000 0.034 0.000 1.350 97 I HN -0.002 nan 8.210 nan 0.000 0.464 98 A N 5.339 128.152 122.820 -0.013 0.000 1.929 98 A HA 0.482 4.803 4.320 0.001 0.000 0.216 98 A C 1.045 178.621 177.584 -0.013 0.000 1.176 98 A CA 1.348 53.390 52.037 0.009 0.000 0.628 98 A CB 0.039 19.046 19.000 0.011 0.000 0.816 98 A HN 0.824 nan 8.150 nan 0.000 0.444 99 A N -2.892 119.897 122.820 -0.053 0.000 2.567 99 A HA 0.650 4.971 4.320 0.001 0.000 0.291 99 A C -0.855 176.682 177.584 -0.079 0.000 1.048 99 A CA 0.016 51.980 52.037 -0.122 0.000 0.661 99 A CB -0.114 18.748 19.000 -0.230 0.000 1.288 99 A HN 1.635 nan 8.150 nan 0.000 0.424 100 A N 0.334 123.113 122.820 -0.068 0.000 2.343 100 A HA 0.715 5.036 4.320 0.001 0.000 0.316 100 A C -0.941 176.575 177.584 -0.113 0.000 1.104 100 A CA -0.484 51.478 52.037 -0.125 0.000 0.768 100 A CB 1.223 20.151 19.000 -0.120 0.000 1.213 100 A HN 1.603 nan 8.150 nan 0.000 0.456 101 V N 2.665 122.460 119.914 -0.198 0.000 2.417 101 V HA 0.457 4.578 4.120 0.001 0.000 0.291 101 V C -1.046 174.911 176.094 -0.228 0.000 1.024 101 V CA -0.247 62.018 62.300 -0.058 0.000 0.861 101 V CB 0.869 32.692 31.823 -0.000 0.000 0.985 101 V HN 0.691 nan 8.190 nan 0.000 0.436 102 F N 3.621 123.600 119.950 0.048 0.000 2.415 102 F HA 0.423 4.951 4.527 0.001 0.000 0.348 102 F C 0.468 176.225 175.800 -0.073 0.000 1.119 102 F CA -0.431 57.567 58.000 -0.004 0.000 1.069 102 F CB 0.832 39.819 39.000 -0.022 0.000 1.124 102 F HN 0.492 nan 8.300 nan 0.000 0.472 103 H N 5.471 124.533 119.070 -0.014 0.000 2.691 103 H HA 0.212 4.769 4.556 0.001 0.000 0.281 103 H C -0.130 175.117 175.328 -0.136 0.000 1.121 103 H CA -0.363 55.648 56.048 -0.063 0.000 1.254 103 H CB 0.159 29.924 29.762 0.004 0.000 1.390 103 H HN 0.653 nan 8.280 nan 0.000 0.491 104 N N 2.447 121.050 118.700 -0.162 0.000 2.699 104 N HA -0.227 4.514 4.740 0.001 0.000 0.256 104 N C -0.598 174.845 175.510 -0.112 0.000 0.993 104 N CA 1.184 54.178 53.050 -0.093 0.000 0.759 104 N CB -0.764 37.587 38.487 -0.227 0.000 0.906 104 N HN 0.572 nan 8.380 nan 0.000 0.541 105 S N -1.205 114.547 115.700 0.088 0.000 2.600 105 S HA 0.691 5.162 4.470 0.001 0.000 0.300 105 S C 0.380 175.361 174.600 0.635 0.000 1.087 105 S CA -0.497 57.897 58.200 0.322 0.000 0.965 105 S CB 1.824 65.219 63.200 0.325 0.000 1.089 105 S HN 0.277 nan 8.310 nan 0.000 0.496 106 V N 2.036 122.397 119.914 0.745 0.000 2.843 106 V HA 0.539 4.660 4.120 0.001 0.000 0.305 106 V C -0.237 176.127 176.094 0.451 0.000 1.065 106 V CA -0.386 62.298 62.300 0.641 0.000 1.116 106 V CB 0.534 32.673 31.823 0.526 0.000 0.968 106 V HN 0.715 nan 8.190 nan 0.000 0.487 107 L N 6.358 127.746 121.223 0.275 0.000 2.408 107 L HA 0.673 5.014 4.340 0.001 0.000 0.257 107 L C -2.475 174.441 176.870 0.077 0.000 1.053 107 L CA -1.831 53.041 54.840 0.054 0.000 0.922 107 L CB 0.863 42.885 42.059 -0.060 0.000 1.261 107 L HN 0.564 nan 8.230 nan 0.000 0.458 108 P HA 0.235 nan 4.420 nan 0.000 0.270 108 P C -1.253 176.006 177.300 -0.068 0.000 1.223 108 P CA -0.019 63.099 63.100 0.029 0.000 0.785 108 P CB 0.623 32.217 31.700 -0.176 0.000 0.923 109 D N -1.742 118.579 120.400 -0.133 0.000 2.758 109 D HA 0.327 4.968 4.640 0.001 0.000 0.262 109 D C 0.392 176.628 176.300 -0.105 0.000 1.113 109 D CA -0.420 53.224 54.000 -0.594 0.000 1.114 109 D CB -0.241 40.194 40.800 -0.609 0.000 1.363 109 D HN 0.345 nan 8.370 nan 0.000 0.617 110 T N -4.127 110.358 114.554 -0.115 0.000 2.975 110 T HA 0.162 4.513 4.350 0.001 0.000 0.257 110 T C 0.747 175.520 174.700 0.122 0.000 1.003 110 T CA -0.155 62.021 62.100 0.126 0.000 0.932 110 T CB 0.133 69.117 68.868 0.193 0.000 1.087 110 T HN 0.233 nan 8.240 nan 0.000 0.512 111 E N 1.179 121.366 120.200 -0.023 0.000 2.250 111 E HA 0.146 4.497 4.350 0.001 0.000 0.192 111 E C 0.003 176.409 176.600 -0.324 0.000 0.986 111 E CA 0.716 57.025 56.400 -0.152 0.000 0.849 111 E CB 0.044 29.563 29.700 -0.301 0.000 0.797 111 E HN 0.719 nan 8.360 nan 0.000 0.482 112 H N -1.095 117.815 119.070 -0.265 0.000 2.676 112 H HA 0.291 4.848 4.556 0.001 0.000 0.352 112 H C 0.351 175.044 175.328 -1.059 0.000 1.193 112 H CA -1.005 54.722 56.048 -0.536 0.000 1.243 112 H CB 0.891 30.043 29.762 -1.016 0.000 1.751 112 H HN 0.082 nan 8.280 nan 0.000 0.567 113 C N 0.902 119.581 119.300 -1.034 0.000 2.727 113 C HA 0.125 4.586 4.460 0.001 0.000 0.401 113 C C -1.128 173.529 174.990 -0.556 0.000 1.294 113 C CA -1.055 57.201 59.018 -1.271 0.000 2.134 113 C CB 0.552 27.998 27.740 -0.490 0.000 2.724 113 C HN 0.656 nan 8.230 nan 0.000 0.677 114 P HA -0.118 nan 4.420 nan 0.000 0.218 114 P C 1.650 178.937 177.300 -0.021 0.000 1.146 114 P CA 2.492 65.433 63.100 -0.265 0.000 0.813 114 P CB -0.112 31.289 31.700 -0.497 0.000 0.778 115 S N -3.170 112.516 115.700 -0.023 0.000 2.558 115 S HA -0.080 4.391 4.470 0.001 0.000 0.217 115 S C 1.786 176.448 174.600 0.103 0.000 0.975 115 S CA -0.260 57.966 58.200 0.044 0.000 0.912 115 S CB -1.326 61.891 63.200 0.027 0.000 0.776 115 S HN 0.020 nan 8.310 nan 0.000 0.526 116 Y N 3.708 124.000 120.300 -0.014 0.000 2.030 116 Y HA -0.314 4.237 4.550 0.001 0.000 0.272 116 Y C 2.459 178.432 175.900 0.121 0.000 1.185 116 Y CA 2.320 60.438 58.100 0.030 0.000 1.120 116 Y CB -0.895 37.572 38.460 0.011 0.000 0.955 116 Y HN 0.280 nan 8.280 nan 0.000 0.495 117 V N -2.781 117.231 119.914 0.164 0.000 2.667 117 V HA -0.125 3.996 4.120 0.001 0.000 0.252 117 V C 2.040 178.224 176.094 0.149 0.000 1.065 117 V CA 1.514 63.951 62.300 0.228 0.000 1.083 117 V CB -1.242 30.816 31.823 0.391 0.000 0.692 117 V HN 0.248 nan 8.190 nan 0.000 0.468 118 V N 1.211 121.174 119.914 0.081 0.000 2.379 118 V HA -0.148 3.973 4.120 0.001 0.000 0.245 118 V C 2.552 178.599 176.094 -0.078 0.000 1.044 118 V CA 2.294 64.604 62.300 0.016 0.000 1.036 118 V CB -0.777 31.078 31.823 0.053 0.000 0.664 118 V HN 0.526 nan 8.190 nan 0.000 0.453 119 D N 0.161 120.510 120.400 -0.085 0.000 2.144 119 D HA -0.182 4.459 4.640 0.001 0.000 0.199 119 D C 2.142 178.307 176.300 -0.224 0.000 0.984 119 D CA 1.275 55.198 54.000 -0.128 0.000 0.834 119 D CB -0.100 40.645 40.800 -0.092 0.000 0.955 119 D HN 0.305 nan 8.370 nan 0.000 0.465 120 K N 0.955 121.156 120.400 -0.330 0.000 2.057 120 K HA -0.088 4.233 4.320 0.001 0.000 0.206 120 K C 1.991 178.334 176.600 -0.428 0.000 1.050 120 K CA 0.421 56.405 56.287 -0.505 0.000 0.935 120 K CB -0.572 31.339 32.500 -0.981 0.000 0.715 120 K HN 0.043 nan 8.250 nan 0.000 0.439 121 L N 0.231 121.159 121.223 -0.492 0.000 2.042 121 L HA -0.099 4.242 4.340 0.001 0.000 0.210 121 L C 1.821 178.476 176.870 -0.359 0.000 1.076 121 L CA 1.797 56.112 54.840 -0.875 0.000 0.749 121 L CB -0.465 41.005 42.059 -0.981 0.000 0.893 121 L HN 0.224 nan 8.230 nan 0.000 0.432 122 M N -0.823 118.671 119.600 -0.176 0.000 2.374 122 M HA -0.131 4.350 4.480 0.001 0.000 0.264 122 M C 2.092 178.352 176.300 -0.066 0.000 1.067 122 M CA 1.235 56.518 55.300 -0.028 0.000 1.103 122 M CB -1.050 31.507 32.600 -0.072 0.000 1.402 122 M HN 0.416 nan 8.290 nan 0.000 0.444 123 E N -0.337 119.773 120.200 -0.149 0.000 2.076 123 E HA -0.083 4.268 4.350 0.001 0.000 0.190 123 E C 2.122 178.650 176.600 -0.120 0.000 0.979 123 E CA 0.909 57.223 56.400 -0.143 0.000 0.807 123 E CB 0.169 29.750 29.700 -0.198 0.000 0.761 123 E HN 0.241 nan 8.360 nan 0.000 0.454 124 V N 0.342 120.168 119.914 -0.146 0.000 2.548 124 V HA -0.124 3.996 4.120 0.001 0.000 0.249 124 V C 0.669 176.774 176.094 0.019 0.000 1.055 124 V CA 1.030 63.283 62.300 -0.079 0.000 1.065 124 V CB -0.059 31.711 31.823 -0.089 0.000 0.681 124 V HN 0.143 nan 8.190 nan 0.000 0.462 125 F N 2.407 122.266 119.950 -0.153 0.000 2.660 125 F HA 0.459 4.986 4.527 0.002 0.000 0.352 125 F C -1.690 174.158 175.800 0.080 0.000 1.257 125 F CA -2.275 55.665 58.000 -0.099 0.000 1.200 125 F CB 1.537 40.398 39.000 -0.232 0.000 1.473 125 F HN -0.018 nan 8.300 nan 0.000 0.561 126 P HA -0.060 nan 4.420 nan 0.000 0.224 126 P C -0.033 177.298 177.300 0.051 0.000 1.157 126 P CA 0.783 63.886 63.100 0.006 0.000 0.799 126 P CB 0.395 32.057 31.700 -0.063 0.000 0.809 127 D N -0.282 119.993 120.400 -0.209 0.000 2.428 127 D HA 0.076 4.717 4.640 0.001 0.000 0.221 127 D C -0.395 175.857 176.300 -0.081 0.000 1.123 127 D CA -0.600 53.334 54.000 -0.111 0.000 0.869 127 D CB -0.028 40.654 40.800 -0.197 0.000 1.032 127 D HN -0.082 nan 8.370 nan 0.000 0.506 128 W N 4.612 125.895 121.300 -0.028 0.000 3.391 128 W HA 0.186 4.847 4.660 0.001 0.000 0.372 128 W C 1.459 178.047 176.519 0.114 0.000 1.171 128 W CA -0.531 56.908 57.345 0.156 0.000 1.862 128 W CB -0.411 29.200 29.460 0.251 0.000 1.048 128 W HN 0.442 nan 8.180 nan 0.000 0.726 129 K N 0.198 120.719 120.400 0.202 0.000 1.692 129 K HA -0.323 3.998 4.320 0.001 0.000 0.132 129 K C 0.869 177.544 176.600 0.125 0.000 1.028 129 K CA 2.158 58.524 56.287 0.132 0.000 0.304 129 K CB -1.494 31.078 32.500 0.120 0.000 0.686 129 K HN 0.186 nan 8.250 nan 0.000 0.815 130 D N 1.579 122.042 120.400 0.105 0.000 2.324 130 D HA 0.013 4.654 4.640 0.001 0.000 0.235 130 D C -0.037 176.273 176.300 0.017 0.000 1.095 130 D CA 0.413 54.446 54.000 0.055 0.000 0.871 130 D CB -0.424 40.401 40.800 0.041 0.000 0.906 130 D HN 0.237 nan 8.370 nan 0.000 0.522 131 T N 1.225 115.811 114.554 0.053 0.000 2.928 131 T HA 0.264 4.615 4.350 0.001 0.000 0.305 131 T C 0.561 175.079 174.700 -0.304 0.000 1.035 131 T CA 0.164 62.225 62.100 -0.065 0.000 1.145 131 T CB 0.897 69.795 68.868 0.050 0.000 0.963 131 T HN 0.366 nan 8.240 nan 0.000 0.545 132 T N 1.061 115.405 114.554 -0.351 0.000 2.925 132 T HA 0.696 5.047 4.350 0.001 0.000 0.285 132 T C -1.088 173.324 174.700 -0.479 0.000 1.021 132 T CA -0.807 61.102 62.100 -0.317 0.000 1.042 132 T CB 0.820 69.621 68.868 -0.111 0.000 1.037 132 T HN 0.441 nan 8.240 nan 0.000 0.481 133 Y N 0.679 121.036 120.300 0.095 0.000 2.570 133 Y HA 0.761 5.311 4.550 0.001 0.000 0.345 133 Y C -0.336 175.685 175.900 0.201 0.000 1.014 133 Y CA -1.461 56.679 58.100 0.068 0.000 1.063 133 Y CB 1.892 40.310 38.460 -0.069 0.000 1.272 133 Y HN 0.925 nan 8.280 nan 0.000 0.477 134 F N -1.945 118.092 119.950 0.145 0.000 2.745 134 F HA 0.864 5.391 4.527 0.001 0.000 0.316 134 F C -1.057 174.797 175.800 0.089 0.000 1.155 134 F CA -1.249 56.806 58.000 0.092 0.000 0.937 134 F CB 1.329 40.371 39.000 0.070 0.000 1.361 134 F HN 0.412 nan 8.300 nan 0.000 0.472 135 T N -0.569 114.090 114.554 0.175 0.000 2.900 135 T HA 0.801 5.151 4.350 0.001 0.000 0.295 135 T C -1.505 173.342 174.700 0.246 0.000 1.044 135 T CA -0.654 61.460 62.100 0.024 0.000 0.995 135 T CB 1.976 70.828 68.868 -0.027 0.000 1.072 135 T HN 1.370 nan 8.240 nan 0.000 0.473 136 Y N -1.485 118.838 120.300 0.037 0.000 2.625 136 Y HA 0.802 5.353 4.550 0.001 0.000 0.338 136 Y C -0.926 175.003 175.900 0.049 0.000 1.123 136 Y CA -1.256 56.897 58.100 0.087 0.000 1.046 136 Y CB 1.043 39.593 38.460 0.151 0.000 1.299 136 Y HN 0.673 nan 8.280 nan 0.000 0.464 137 T N 2.475 117.143 114.554 0.190 0.000 2.823 137 T HA 0.603 4.954 4.350 0.001 0.000 0.279 137 T C -1.249 173.559 174.700 0.181 0.000 0.998 137 T CA -0.706 61.442 62.100 0.079 0.000 0.994 137 T CB 1.236 70.144 68.868 0.067 0.000 0.960 137 T HN 0.608 nan 8.240 nan 0.000 0.448 138 K N 2.156 122.625 120.400 0.114 0.000 2.553 138 K HA 0.389 4.710 4.320 0.001 0.000 0.250 138 K C -0.997 175.660 176.600 0.095 0.000 0.953 138 K CA -0.465 55.919 56.287 0.162 0.000 0.800 138 K CB 0.848 33.517 32.500 0.281 0.000 1.243 138 K HN 0.491 nan 8.250 nan 0.000 0.435 139 D N 3.565 124.015 120.400 0.084 0.000 2.708 139 D HA -0.191 4.450 4.640 0.001 0.000 0.236 139 D C 0.562 176.887 176.300 0.042 0.000 1.146 139 D CA 1.982 56.017 54.000 0.059 0.000 0.662 139 D CB -1.130 39.705 40.800 0.058 0.000 1.059 139 D HN 1.083 nan 8.370 nan 0.000 0.428 140 G N -1.048 107.775 108.800 0.039 0.000 2.168 140 G HA2 -0.352 3.608 3.960 0.001 0.000 0.263 140 G HA3 -0.352 3.608 3.960 0.001 0.000 0.263 140 G C 0.229 175.136 174.900 0.011 0.000 0.977 140 G CA 0.798 45.913 45.100 0.024 0.000 0.659 140 G HN 0.366 nan 8.290 nan 0.000 0.533 141 K N 0.356 120.760 120.400 0.006 0.000 2.259 141 K HA 0.470 4.791 4.320 0.001 0.000 0.252 141 K C -0.270 176.291 176.600 -0.065 0.000 0.936 141 K CA -0.817 55.459 56.287 -0.019 0.000 0.810 141 K CB 1.993 34.489 32.500 -0.006 0.000 1.143 141 K HN 0.386 nan 8.250 nan 0.000 0.427 142 E N 3.483 123.631 120.200 -0.088 0.000 2.152 142 E HA 0.235 4.585 4.350 0.001 0.000 0.285 142 E C -0.695 175.764 176.600 -0.235 0.000 1.043 142 E CA -0.305 56.007 56.400 -0.147 0.000 0.839 142 E CB 0.507 30.144 29.700 -0.105 0.000 1.069 142 E HN 0.400 nan 8.360 nan 0.000 0.399 143 I N 3.461 123.763 120.570 -0.446 0.000 2.412 143 I HA 0.182 4.353 4.170 0.001 0.000 0.296 143 I C -0.007 175.750 176.117 -0.600 0.000 0.987 143 I CA -0.726 60.231 61.300 -0.572 0.000 1.180 143 I CB 2.111 39.576 38.000 -0.892 0.000 1.340 143 I HN 0.410 nan 8.210 nan 0.000 0.455 144 T N 4.672 118.949 114.554 -0.462 0.000 2.738 144 T HA 0.395 4.746 4.350 0.001 0.000 0.298 144 T C 0.356 174.734 174.700 -0.537 0.000 0.962 144 T CA -0.497 61.341 62.100 -0.436 0.000 0.972 144 T CB 0.970 69.635 68.868 -0.337 0.000 0.928 144 T HN 0.802 nan 8.240 nan 0.000 0.474 145 G N 2.531 110.812 108.800 -0.865 0.000 2.477 145 G HA2 0.776 4.737 3.960 0.001 0.000 0.304 145 G HA3 0.776 4.737 3.960 0.001 0.000 0.304 145 G C -0.786 173.686 174.900 -0.713 0.000 1.175 145 G CA -0.834 43.602 45.100 -1.108 0.000 0.907 145 G HN 0.858 nan 8.290 nan 0.000 0.509 146 L N -2.037 119.092 121.223 -0.157 0.000 2.469 146 L HA 0.867 5.208 4.340 0.001 0.000 0.256 146 L C -1.143 175.825 176.870 0.162 0.000 1.006 146 L CA -1.235 53.617 54.840 0.020 0.000 0.832 146 L CB 2.564 44.582 42.059 -0.068 0.000 1.421 146 L HN 0.486 nan 8.230 nan 0.000 0.410 147 K N 2.836 123.272 120.400 0.061 0.000 2.535 147 K HA 0.539 4.860 4.320 0.001 0.000 0.253 147 K C -1.127 175.496 176.600 0.038 0.000 0.953 147 K CA -0.666 55.662 56.287 0.068 0.000 0.863 147 K CB 1.543 34.051 32.500 0.014 0.000 1.111 147 K HN 0.757 nan 8.250 nan 0.000 0.431 148 L N 3.217 124.528 121.223 0.147 0.000 2.601 148 L HA 0.054 4.394 4.340 0.001 0.000 0.277 148 L C 1.138 178.121 176.870 0.187 0.000 1.219 148 L CA 0.036 55.013 54.840 0.228 0.000 0.915 148 L CB 0.171 42.425 42.059 0.325 0.000 1.160 148 L HN 0.762 nan 8.230 nan 0.000 0.494 149 G N 2.114 111.017 108.800 0.172 0.000 2.441 149 G HA2 0.124 4.085 3.960 0.001 0.000 0.243 149 G HA3 0.124 4.085 3.960 0.001 0.000 0.243 149 G C 0.590 175.686 174.900 0.327 0.000 1.281 149 G CA -0.512 44.665 45.100 0.128 0.000 0.854 149 G HN 0.500 nan 8.290 nan 0.000 0.560 150 F N 1.018 121.025 119.950 0.095 0.000 2.216 150 F HA -0.040 4.487 4.527 0.001 0.000 0.300 150 F C 2.923 178.846 175.800 0.205 0.000 1.085 150 F CA 1.323 59.410 58.000 0.145 0.000 1.326 150 F CB -1.004 38.053 39.000 0.095 0.000 1.027 150 F HN 0.382 nan 8.300 nan 0.000 0.497 151 T N 0.615 115.361 114.554 0.320 0.000 2.812 151 T HA -0.128 4.223 4.350 0.001 0.000 0.264 151 T C 2.131 176.934 174.700 0.172 0.000 1.042 151 T CA 0.874 63.092 62.100 0.196 0.000 1.140 151 T CB -0.549 68.400 68.868 0.134 0.000 0.870 151 T HN 0.133 nan 8.240 nan 0.000 0.445 152 L N 1.084 122.427 121.223 0.201 0.000 2.017 152 L HA 0.020 4.361 4.340 0.001 0.000 0.208 152 L C 2.132 179.124 176.870 0.204 0.000 1.073 152 L CA 1.594 56.547 54.840 0.188 0.000 0.745 152 L CB -0.670 41.517 42.059 0.214 0.000 0.894 152 L HN 0.230 nan 8.230 nan 0.000 0.432 153 L N -0.787 120.614 121.223 0.297 0.000 2.012 153 L HA -0.241 4.100 4.340 0.001 0.000 0.210 153 L C 2.807 179.877 176.870 0.333 0.000 1.073 153 L CA 1.696 56.776 54.840 0.399 0.000 0.748 153 L CB -0.560 41.755 42.059 0.426 0.000 0.891 153 L HN 0.300 nan 8.230 nan 0.000 0.431 154 R N 0.554 121.123 120.500 0.115 0.000 2.073 154 R HA -0.163 4.178 4.340 0.001 0.000 0.234 154 R C 2.045 178.278 176.300 -0.111 0.000 1.134 154 R CA 1.745 57.642 56.100 -0.338 0.000 0.952 154 R CB -0.198 29.760 30.300 -0.570 0.000 0.850 154 R HN 0.418 nan 8.270 nan 0.000 0.433 155 E N -1.113 119.081 120.200 -0.010 0.000 2.170 155 E HA -0.012 4.339 4.350 0.001 0.000 0.191 155 E C 1.249 177.871 176.600 0.036 0.000 0.981 155 E CA 1.210 57.617 56.400 0.012 0.000 0.830 155 E CB 0.108 29.827 29.700 0.032 0.000 0.775 155 E HN 0.455 nan 8.360 nan 0.000 0.470 156 N N -0.508 118.222 118.700 0.049 0.000 2.407 156 N HA 0.059 4.800 4.740 0.001 0.000 0.182 156 N C 1.151 176.626 175.510 -0.059 0.000 1.079 156 N CA 0.255 53.295 53.050 -0.016 0.000 0.882 156 N CB 0.416 38.866 38.487 -0.062 0.000 1.106 156 N HN -0.046 nan 8.380 nan 0.000 0.461 157 L N -1.050 120.199 121.223 0.043 0.000 2.347 157 L HA 0.192 4.533 4.340 0.001 0.000 0.196 157 L C 0.307 177.187 176.870 0.018 0.000 1.072 157 L CA 0.977 55.848 54.840 0.051 0.000 0.817 157 L CB -0.319 41.849 42.059 0.182 0.000 1.029 157 L HN 0.112 nan 8.230 nan 0.000 0.478 158 Y N -0.068 120.288 120.300 0.093 0.000 2.718 158 Y HA 0.118 4.668 4.550 0.001 0.000 0.322 158 Y C 1.978 177.877 175.900 -0.002 0.000 1.122 158 Y CA -0.304 57.842 58.100 0.078 0.000 1.348 158 Y CB -1.205 37.347 38.460 0.154 0.000 1.174 158 Y HN 0.083 nan 8.280 nan 0.000 0.523 159 T N 0.088 114.692 114.554 0.084 0.000 2.624 159 T HA -0.256 4.095 4.350 0.001 0.000 0.266 159 T C 1.462 176.175 174.700 0.021 0.000 1.050 159 T CA 1.701 63.820 62.100 0.031 0.000 1.163 159 T CB -0.231 68.649 68.868 0.020 0.000 0.861 159 T HN 0.389 nan 8.240 nan 0.000 0.443 160 L N 0.157 121.395 121.223 0.026 0.000 2.857 160 L HA 0.286 4.627 4.340 0.001 0.000 0.249 160 L C 0.253 177.148 176.870 0.041 0.000 1.172 160 L CA -0.639 54.214 54.840 0.021 0.000 0.980 160 L CB 0.165 42.227 42.059 0.005 0.000 1.299 160 L HN 0.268 nan 8.230 nan 0.000 0.535 161 C N 0.739 120.089 119.300 0.084 0.000 2.520 161 C HA 0.541 5.001 4.460 0.001 0.000 0.376 161 C C 1.512 176.580 174.990 0.130 0.000 1.268 161 C CA -0.787 58.312 59.018 0.135 0.000 2.414 161 C CB 0.674 28.579 27.740 0.274 0.000 2.521 161 C HN 0.518 nan 8.230 nan 0.000 0.618 162 G N 1.916 110.793 108.800 0.128 0.000 2.606 162 G HA2 0.343 4.304 3.960 0.001 0.000 0.252 162 G HA3 0.343 4.304 3.960 0.001 0.000 0.252 162 G C -1.129 173.847 174.900 0.127 0.000 1.206 162 G CA -0.498 44.663 45.100 0.101 0.000 0.861 162 G HN 0.595 nan 8.290 nan 0.000 0.561 163 P HA -0.084 nan 4.420 nan 0.000 0.222 163 P C 1.009 178.362 177.300 0.087 0.000 1.147 163 P CA 1.145 64.315 63.100 0.117 0.000 0.790 163 P CB 0.369 32.112 31.700 0.072 0.000 0.780 164 E N -0.072 120.167 120.200 0.064 0.000 2.152 164 E HA -0.133 4.217 4.350 0.001 0.000 0.192 164 E C 1.970 178.593 176.600 0.038 0.000 0.983 164 E CA 0.700 57.117 56.400 0.029 0.000 0.818 164 E CB -0.124 29.600 29.700 0.040 0.000 0.758 164 E HN 0.298 nan 8.360 nan 0.000 0.467 165 E N 0.364 120.641 120.200 0.127 0.000 2.076 165 E HA -0.136 4.215 4.350 0.001 0.000 0.190 165 E C 1.884 178.560 176.600 0.127 0.000 0.979 165 E CA 0.641 57.170 56.400 0.215 0.000 0.807 165 E CB -0.363 29.544 29.700 0.346 0.000 0.761 165 E HN 0.302 nan 8.360 nan 0.000 0.454 166 Y N 2.333 122.594 120.300 -0.064 0.000 2.224 166 Y HA -0.217 4.333 4.550 0.001 0.000 0.289 166 Y C 2.225 177.879 175.900 -0.411 0.000 1.146 166 Y CA 1.884 59.756 58.100 -0.381 0.000 1.182 166 Y CB -0.094 38.235 38.460 -0.218 0.000 0.983 166 Y HN -0.019 nan 8.280 nan 0.000 0.524 167 E N 0.335 120.296 120.200 -0.399 0.000 2.077 167 E HA -0.181 4.170 4.350 0.001 0.000 0.193 167 E C 2.132 178.414 176.600 -0.531 0.000 0.989 167 E CA 1.699 57.796 56.400 -0.505 0.000 0.800 167 E CB -0.576 28.959 29.700 -0.274 0.000 0.746 167 E HN 0.605 nan 8.360 nan 0.000 0.452 168 L N -0.255 120.718 121.223 -0.417 0.000 2.079 168 L HA -0.211 4.130 4.340 0.001 0.000 0.210 168 L C 2.465 178.893 176.870 -0.737 0.000 1.081 168 L CA 1.225 55.752 54.840 -0.522 0.000 0.752 168 L CB -0.574 41.256 42.059 -0.382 0.000 0.896 168 L HN 0.220 nan 8.230 nan 0.000 0.433 169 A N -0.041 122.415 122.820 -0.607 0.000 1.902 169 A HA -0.207 4.114 4.320 0.001 0.000 0.217 169 A C 2.325 179.544 177.584 -0.608 0.000 1.181 169 A CA 1.579 53.312 52.037 -0.507 0.000 0.623 169 A CB -0.331 18.282 19.000 -0.646 0.000 0.818 169 A HN 0.308 nan 8.150 nan 0.000 0.443 170 K N -0.977 118.886 120.400 -0.895 0.000 2.147 170 K HA -0.056 4.265 4.320 0.001 0.000 0.205 170 K C 1.981 178.244 176.600 -0.563 0.000 1.049 170 K CA 1.606 57.249 56.287 -1.073 0.000 0.936 170 K CB -0.262 31.362 32.500 -1.461 0.000 0.722 170 K HN 0.549 nan 8.250 nan 0.000 0.446 171 M N 0.066 119.354 119.600 -0.519 0.000 2.287 171 M HA -0.039 4.441 4.480 0.001 0.000 0.266 171 M C 1.809 177.887 176.300 -0.370 0.000 1.079 171 M CA 1.282 56.355 55.300 -0.379 0.000 1.146 171 M CB 0.110 32.479 32.600 -0.385 0.000 1.374 171 M HN 0.041 nan 8.290 nan 0.000 0.435 172 L N -0.776 120.118 121.223 -0.548 0.000 2.515 172 L HA 0.126 4.467 4.340 0.001 0.000 0.223 172 L C 0.962 177.689 176.870 -0.238 0.000 1.079 172 L CA -0.194 54.307 54.840 -0.566 0.000 0.857 172 L CB -0.342 40.940 42.059 -1.296 0.000 1.050 172 L HN 0.236 nan 8.230 nan 0.000 0.476 173 T N -0.030 114.439 114.554 -0.141 0.000 2.928 173 T HA 0.288 4.638 4.350 0.001 0.000 0.305 173 T C 0.172 174.900 174.700 0.047 0.000 1.035 173 T CA -0.267 61.853 62.100 0.032 0.000 1.145 173 T CB 1.028 69.901 68.868 0.008 0.000 0.963 173 T HN 0.177 nan 8.240 nan 0.000 0.545 174 R N 1.080 121.632 120.500 0.086 0.000 2.919 174 R HA 0.471 4.812 4.340 0.001 0.000 0.260 174 R C -0.096 176.263 176.300 0.099 0.000 1.067 174 R CA -1.353 54.791 56.100 0.073 0.000 1.003 174 R CB 1.547 31.894 30.300 0.078 0.000 1.192 174 R HN 0.802 nan 8.270 nan 0.000 0.488 175 K N 0.267 120.715 120.400 0.081 0.000 2.436 175 K HA 0.399 4.720 4.320 0.001 0.000 0.275 175 K C -0.154 176.542 176.600 0.160 0.000 0.999 175 K CA -0.236 56.141 56.287 0.150 0.000 0.980 175 K CB 0.823 33.396 32.500 0.122 0.000 0.919 175 K HN 0.691 nan 8.250 nan 0.000 0.484 176 G N 0.004 108.894 108.800 0.150 0.000 2.815 176 G HA2 0.497 4.458 3.960 0.001 0.000 0.305 176 G HA3 0.497 4.458 3.960 0.001 0.000 0.305 176 G C -1.526 173.288 174.900 -0.144 0.000 1.277 176 G CA -0.702 44.407 45.100 0.015 0.000 0.795 176 G HN 0.654 nan 8.290 nan 0.000 0.528 177 S N -1.875 113.594 115.700 -0.385 0.000 2.552 177 S HA 0.409 4.880 4.470 0.001 0.000 0.272 177 S C 0.135 174.381 174.600 -0.590 0.000 1.150 177 S CA -0.610 57.205 58.200 -0.641 0.000 0.849 177 S CB 1.329 63.827 63.200 -1.170 0.000 1.113 177 S HN 0.512 nan 8.310 nan 0.000 0.458 178 L N 2.645 123.676 121.223 -0.319 0.000 2.446 178 L HA 0.364 4.705 4.340 0.001 0.000 0.219 178 L C 0.067 177.108 176.870 0.284 0.000 1.116 178 L CA 0.243 55.131 54.840 0.079 0.000 0.844 178 L CB -0.389 41.700 42.059 0.052 0.000 0.970 178 L HN 0.869 nan 8.230 nan 0.000 0.457 179 F N 0.162 120.157 119.950 0.075 0.000 3.090 179 F HA -0.368 4.160 4.527 0.002 0.000 0.282 179 F C 1.832 177.692 175.800 0.101 0.000 0.923 179 F CA 0.974 59.027 58.000 0.089 0.000 0.977 179 F CB -2.063 37.056 39.000 0.198 0.000 0.954 179 F HN 0.242 nan 8.300 nan 0.000 0.695 180 Q N 1.725 121.603 119.800 0.129 0.000 2.077 180 Q HA -0.285 4.056 4.340 0.001 0.000 0.206 180 Q C 2.334 178.366 176.000 0.053 0.000 0.989 180 Q CA 2.218 58.065 55.803 0.074 0.000 0.853 180 Q CB -0.113 28.612 28.738 -0.021 0.000 0.907 180 Q HN 0.698 nan 8.270 nan 0.000 0.418 181 N N 0.257 118.968 118.700 0.019 0.000 2.309 181 N HA -0.150 4.591 4.740 0.001 0.000 0.182 181 N C 1.563 177.098 175.510 0.042 0.000 1.018 181 N CA 1.121 54.176 53.050 0.009 0.000 0.876 181 N CB -0.263 38.207 38.487 -0.028 0.000 0.972 181 N HN 0.322 nan 8.380 nan 0.000 0.434 182 I N 1.090 121.717 120.570 0.095 0.000 2.406 182 I HA -0.025 4.146 4.170 0.001 0.000 0.249 182 I C 2.408 178.577 176.117 0.086 0.000 1.122 182 I CA 0.360 61.722 61.300 0.104 0.000 1.431 182 I CB -0.976 37.127 38.000 0.170 0.000 1.087 182 I HN 0.070 nan 8.210 nan 0.000 0.424 183 L N 0.960 122.251 121.223 0.113 0.000 2.083 183 L HA -0.156 4.185 4.340 0.001 0.000 0.209 183 L C 2.784 179.649 176.870 -0.008 0.000 1.083 183 L CA 1.245 56.115 54.840 0.051 0.000 0.752 183 L CB -0.618 41.483 42.059 0.070 0.000 0.899 183 L HN 0.180 nan 8.230 nan 0.000 0.433 184 A N -0.073 122.757 122.820 0.015 0.000 1.978 184 A HA -0.198 4.123 4.320 0.001 0.000 0.220 184 A C 2.142 179.736 177.584 0.017 0.000 1.170 184 A CA 1.565 53.607 52.037 0.007 0.000 0.636 184 A CB -0.237 18.773 19.000 0.017 0.000 0.810 184 A HN 0.368 nan 8.150 nan 0.000 0.448 185 K N -1.051 119.363 120.400 0.022 0.000 2.358 185 K HA 0.107 4.428 4.320 0.001 0.000 0.197 185 K C 0.771 177.387 176.600 0.026 0.000 1.025 185 K CA -0.335 55.971 56.287 0.032 0.000 1.104 185 K CB 0.345 32.861 32.500 0.027 0.000 0.855 185 K HN 0.392 nan 8.250 nan 0.000 0.531 186 R N 2.438 122.936 120.500 -0.004 0.000 2.539 186 R HA 0.136 4.477 4.340 0.001 0.000 0.275 186 R C -2.544 173.745 176.300 -0.019 0.000 1.077 186 R CA -1.591 54.489 56.100 -0.035 0.000 1.097 186 R CB 0.356 30.599 30.300 -0.095 0.000 1.018 186 R HN -0.210 nan 8.270 nan 0.000 0.483 187 P HA -0.039 nan 4.420 nan 0.000 0.267 187 P C -0.718 176.601 177.300 0.031 0.000 1.200 187 P CA 0.158 63.286 63.100 0.046 0.000 0.772 187 P CB 0.232 31.932 31.700 -0.000 0.000 0.855 188 F N 1.458 121.285 119.950 -0.207 0.000 2.545 188 F HA 0.105 4.632 4.527 0.001 0.000 0.348 188 F C 1.035 176.692 175.800 -0.237 0.000 1.163 188 F CA 0.172 58.023 58.000 -0.248 0.000 1.331 188 F CB -0.587 38.346 39.000 -0.112 0.000 1.138 188 F HN 0.190 nan 8.300 nan 0.000 0.602 189 F N 0.337 120.372 119.950 0.142 0.000 2.518 189 F HA 0.217 4.745 4.527 0.001 0.000 0.359 189 F C 1.012 176.925 175.800 0.187 0.000 1.118 189 F CA -0.730 57.338 58.000 0.114 0.000 1.287 189 F CB 0.092 39.110 39.000 0.030 0.000 1.132 189 F HN 0.403 nan 8.300 nan 0.000 0.587 190 T N -0.557 114.217 114.554 0.365 0.000 2.913 190 T HA 0.300 4.651 4.350 0.001 0.000 0.287 190 T C 0.900 175.744 174.700 0.240 0.000 1.008 190 T CA -0.812 61.435 62.100 0.245 0.000 1.067 190 T CB 1.233 70.201 68.868 0.166 0.000 0.996 190 T HN 0.647 nan 8.240 nan 0.000 0.513 191 K N 0.270 120.767 120.400 0.161 0.000 2.116 191 K HA -0.010 4.311 4.320 0.001 0.000 0.203 191 K C 2.287 178.943 176.600 0.092 0.000 1.052 191 K CA 0.743 57.105 56.287 0.125 0.000 0.952 191 K CB 0.082 32.636 32.500 0.089 0.000 0.729 191 K HN 0.575 nan 8.250 nan 0.000 0.446 192 E N 0.095 120.346 120.200 0.084 0.000 2.150 192 E HA -0.080 4.271 4.350 0.001 0.000 0.193 192 E C 1.724 178.369 176.600 0.074 0.000 0.985 192 E CA 1.010 57.447 56.400 0.063 0.000 0.814 192 E CB 0.077 29.806 29.700 0.049 0.000 0.752 192 E HN 0.407 nan 8.360 nan 0.000 0.466 193 G N -0.162 108.705 108.800 0.112 0.000 2.548 193 G HA2 -0.178 3.783 3.960 0.001 0.000 0.221 193 G HA3 -0.178 3.783 3.960 0.001 0.000 0.221 193 G C 1.310 176.311 174.900 0.168 0.000 1.796 193 G CA 0.275 45.453 45.100 0.130 0.000 0.889 193 G HN 0.222 nan 8.290 nan 0.000 0.599 194 Y N 2.128 122.489 120.300 0.101 0.000 2.151 194 Y HA -0.119 4.431 4.550 0.001 0.000 0.284 194 Y C 2.665 178.647 175.900 0.135 0.000 1.166 194 Y CA 1.907 60.063 58.100 0.095 0.000 1.163 194 Y CB -0.643 37.851 38.460 0.058 0.000 0.974 194 Y HN 0.160 nan 8.280 nan 0.000 0.511 195 G N -1.216 107.590 108.800 0.010 0.000 2.448 195 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 195 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 195 G C 1.761 176.616 174.900 -0.074 0.000 1.127 195 G CA 1.208 46.281 45.100 -0.045 0.000 0.766 195 G HN 0.556 nan 8.290 nan 0.000 0.552 196 S N 0.173 115.855 115.700 -0.031 0.000 2.496 196 S HA 0.171 4.642 4.470 0.001 0.000 0.224 196 S C 1.305 175.878 174.600 -0.045 0.000 0.996 196 S CA -0.058 58.126 58.200 -0.027 0.000 0.927 196 S CB -0.422 62.783 63.200 0.009 0.000 0.774 196 S HN 0.568 nan 8.310 nan 0.000 0.524 197 I N -0.572 119.963 120.570 -0.059 0.000 2.720 197 I HA 0.429 4.599 4.170 0.001 0.000 0.287 197 I C -0.155 175.903 176.117 -0.099 0.000 1.090 197 I CA -0.943 60.326 61.300 -0.051 0.000 1.384 197 I CB 0.571 38.573 38.000 0.003 0.000 1.420 197 I HN -0.217 nan 8.210 nan 0.000 0.575 198 K N 5.013 125.332 120.400 -0.134 0.000 2.368 198 K HA 0.298 4.619 4.320 0.001 0.000 0.282 198 K C -0.733 175.764 176.600 -0.171 0.000 1.035 198 K CA -0.000 56.139 56.287 -0.247 0.000 0.973 198 K CB 0.746 32.910 32.500 -0.559 0.000 0.957 198 K HN 0.618 nan 8.250 nan 0.000 0.474 199 K N 3.170 123.512 120.400 -0.097 0.000 2.413 199 K HA 0.416 4.736 4.320 0.001 0.000 0.257 199 K C -0.576 176.112 176.600 0.147 0.000 0.946 199 K CA -0.740 55.629 56.287 0.136 0.000 0.823 199 K CB 1.236 33.811 32.500 0.126 0.000 1.109 199 K HN 0.257 nan 8.250 nan 0.000 0.427 200 I N 2.815 123.554 120.570 0.282 0.000 2.362 200 I HA 0.203 4.374 4.170 0.001 0.000 0.289 200 I C -0.883 175.516 176.117 0.469 0.000 0.994 200 I CA -0.633 60.865 61.300 0.330 0.000 1.158 200 I CB 0.714 38.904 38.000 0.316 0.000 1.315 200 I HN 0.480 nan 8.210 nan 0.000 0.451 201 Y N 6.675 127.147 120.300 0.287 0.000 2.342 201 Y HA 0.664 5.215 4.550 0.001 0.000 0.338 201 Y C -0.680 175.432 175.900 0.353 0.000 0.965 201 Y CA -0.597 57.669 58.100 0.276 0.000 1.159 201 Y CB 1.039 39.546 38.460 0.078 0.000 1.157 201 Y HN 0.313 nan 8.280 nan 0.000 0.486 202 V N 7.344 127.340 119.914 0.137 0.000 2.459 202 V HA 0.473 4.594 4.120 0.001 0.000 0.295 202 V C -0.733 175.446 176.094 0.143 0.000 1.029 202 V CA -0.697 61.724 62.300 0.202 0.000 0.874 202 V CB 1.044 32.898 31.823 0.052 0.000 0.985 202 V HN 0.838 nan 8.190 nan 0.000 0.438 203 W N 2.683 123.965 121.300 -0.030 0.000 2.937 203 W HA 0.694 5.355 4.660 0.001 0.000 0.360 203 W C -1.566 174.958 176.519 0.008 0.000 1.215 203 W CA -0.877 56.448 57.345 -0.033 0.000 1.183 203 W CB 1.342 30.892 29.460 0.151 0.000 1.458 203 W HN 0.604 nan 8.180 nan 0.000 0.574 204 T N 0.745 115.196 114.554 -0.173 0.000 2.893 204 T HA 0.276 4.627 4.350 0.001 0.000 0.293 204 T C 0.142 174.653 174.700 -0.316 0.000 1.027 204 T CA 0.000 61.843 62.100 -0.429 0.000 0.988 204 T CB 1.140 69.880 68.868 -0.213 0.000 1.043 204 T HN 0.418 nan 8.240 nan 0.000 0.461 205 D N 2.731 122.822 120.400 -0.515 0.000 2.352 205 D HA 0.000 4.641 4.640 0.001 0.000 0.232 205 D C 1.069 177.384 176.300 0.026 0.000 1.055 205 D CA 0.527 54.452 54.000 -0.125 0.000 0.891 205 D CB 0.135 40.853 40.800 -0.137 0.000 0.897 205 D HN 0.612 nan 8.370 nan 0.000 0.529 206 Q N -0.135 119.654 119.800 -0.018 0.000 2.247 206 Q HA 0.031 4.371 4.340 0.001 0.000 0.204 206 Q C -0.139 175.892 176.000 0.052 0.000 0.872 206 Q CA -0.259 55.552 55.803 0.014 0.000 0.951 206 Q CB 0.477 29.201 28.738 -0.023 0.000 1.099 206 Q HN 0.274 nan 8.270 nan 0.000 0.501 207 D N 1.598 122.063 120.400 0.109 0.000 2.401 207 D HA -0.051 4.589 4.640 0.001 0.000 0.254 207 D C 0.475 176.837 176.300 0.104 0.000 1.192 207 D CA 0.414 54.501 54.000 0.145 0.000 0.885 207 D CB 0.933 41.898 40.800 0.274 0.000 1.147 207 D HN 0.063 nan 8.370 nan 0.000 0.478 208 E N 3.462 123.680 120.200 0.029 0.000 2.489 208 E HA 0.023 4.374 4.350 0.001 0.000 0.193 208 E C 1.063 177.561 176.600 -0.171 0.000 1.057 208 E CA 0.014 56.407 56.400 -0.010 0.000 0.866 208 E CB 0.932 30.635 29.700 0.005 0.000 0.916 208 E HN 0.631 nan 8.360 nan 0.000 0.500 209 I N -1.705 118.669 120.570 -0.328 0.000 4.046 209 I HA 0.070 4.241 4.170 0.001 0.000 0.285 209 I C -0.248 175.616 176.117 -0.423 0.000 1.183 209 I CA 0.048 60.836 61.300 -0.854 0.000 1.337 209 I CB 0.691 38.073 38.000 -1.030 0.000 1.478 209 I HN -0.229 nan 8.210 nan 0.000 0.452 210 F N 4.273 124.043 119.950 -0.301 0.000 2.541 210 F HA 0.382 4.909 4.527 0.001 0.000 0.351 210 F C 0.241 176.157 175.800 0.192 0.000 1.209 210 F CA -0.821 57.205 58.000 0.044 0.000 1.277 210 F CB -0.371 38.793 39.000 0.274 0.000 1.632 210 F HN -0.067 nan 8.300 nan 0.000 0.619 211 L N 3.741 125.104 121.223 0.234 0.000 2.492 211 L HA -0.016 4.325 4.340 0.001 0.000 0.280 211 L C -0.955 176.112 176.870 0.328 0.000 1.240 211 L CA -1.304 53.687 54.840 0.252 0.000 0.831 211 L CB 0.093 42.264 42.059 0.188 0.000 1.100 211 L HN 0.216 nan 8.230 nan 0.000 0.505 212 P HA -0.225 nan 4.420 nan 0.000 0.216 212 P C 1.357 178.774 177.300 0.194 0.000 1.154 212 P CA 1.241 64.560 63.100 0.366 0.000 0.865 212 P CB 0.152 32.066 31.700 0.357 0.000 0.789 213 E N -1.636 118.671 120.200 0.179 0.000 2.085 213 E HA -0.233 4.117 4.350 0.001 0.000 0.194 213 E C 1.829 178.524 176.600 0.157 0.000 0.994 213 E CA 1.018 57.500 56.400 0.137 0.000 0.801 213 E CB -0.489 29.277 29.700 0.109 0.000 0.743 213 E HN 0.125 nan 8.360 nan 0.000 0.453 214 F N 1.628 121.595 119.950 0.027 0.000 2.113 214 F HA -0.137 4.391 4.527 0.001 0.000 0.297 214 F C 2.283 178.145 175.800 0.104 0.000 1.103 214 F CA 1.582 59.590 58.000 0.014 0.000 1.248 214 F CB -0.294 38.658 39.000 -0.081 0.000 0.999 214 F HN 0.003 nan 8.300 nan 0.000 0.475 215 Q N 0.198 119.943 119.800 -0.092 0.000 2.119 215 Q HA -0.164 4.177 4.340 0.001 0.000 0.201 215 Q C 2.394 178.051 176.000 -0.572 0.000 0.972 215 Q CA 1.755 57.364 55.803 -0.323 0.000 0.847 215 Q CB -0.397 28.233 28.738 -0.181 0.000 0.903 215 Q HN 0.464 nan 8.270 nan 0.000 0.433 216 L N -0.869 120.090 121.223 -0.441 0.000 2.141 216 L HA -0.151 4.190 4.340 0.001 0.000 0.209 216 L C 2.196 178.920 176.870 -0.243 0.000 1.094 216 L CA 0.915 55.529 54.840 -0.376 0.000 0.763 216 L CB -0.389 41.574 42.059 -0.161 0.000 0.908 216 L HN 0.354 nan 8.230 nan 0.000 0.437 217 W N 0.826 121.929 121.300 -0.327 0.000 2.388 217 W HA -0.183 4.478 4.660 0.002 0.000 0.294 217 W C 2.516 178.827 176.519 -0.346 0.000 1.212 217 W CA 1.249 58.432 57.345 -0.270 0.000 1.271 217 W CB -0.029 29.305 29.460 -0.209 0.000 1.126 217 W HN 0.082 nan 8.180 nan 0.000 0.535 218 Q N 0.161 119.727 119.800 -0.391 0.000 2.079 218 Q HA -0.199 4.142 4.340 0.001 0.000 0.200 218 Q C 2.230 177.856 176.000 -0.623 0.000 0.974 218 Q CA 2.044 57.497 55.803 -0.583 0.000 0.840 218 Q CB -0.449 27.990 28.738 -0.499 0.000 0.898 218 Q HN 0.424 nan 8.270 nan 0.000 0.430 219 I N 0.791 120.942 120.570 -0.699 0.000 2.286 219 I HA -0.242 3.929 4.170 0.001 0.000 0.248 219 I C 2.570 178.424 176.117 -0.438 0.000 1.115 219 I CA 0.944 61.852 61.300 -0.653 0.000 1.392 219 I CB -0.224 37.365 38.000 -0.684 0.000 1.065 219 I HN 0.223 nan 8.210 nan 0.000 0.418 220 E N 1.236 121.188 120.200 -0.413 0.000 2.107 220 E HA -0.228 4.122 4.350 0.001 0.000 0.191 220 E C 1.769 178.163 176.600 -0.342 0.000 0.982 220 E CA 1.244 57.451 56.400 -0.321 0.000 0.809 220 E CB -0.174 29.362 29.700 -0.274 0.000 0.756 220 E HN 0.418 nan 8.360 nan 0.000 0.459 221 N N -0.761 117.628 118.700 -0.519 0.000 2.142 221 N HA -0.189 4.552 4.740 0.001 0.000 0.186 221 N C -0.242 175.182 175.510 -0.145 0.000 1.023 221 N CA 0.894 53.666 53.050 -0.463 0.000 0.852 221 N CB 0.036 37.988 38.487 -0.893 0.000 0.998 221 N HN 0.056 nan 8.380 nan 0.000 0.424 222 Y N 0.774 120.874 120.300 -0.333 0.000 2.475 222 Y HA 0.314 4.864 4.550 0.001 0.000 0.343 222 Y C -0.997 174.748 175.900 -0.258 0.000 1.068 222 Y CA -1.335 56.627 58.100 -0.231 0.000 1.307 222 Y CB 0.303 38.654 38.460 -0.182 0.000 1.097 222 Y HN -0.160 nan 8.280 nan 0.000 0.530 223 K N 6.705 126.911 120.400 -0.323 0.000 2.405 223 K HA 0.109 4.430 4.320 0.001 0.000 0.276 223 K C -2.375 173.998 176.600 -0.377 0.000 1.099 223 K CA -0.847 55.246 56.287 -0.323 0.000 1.120 223 K CB 0.355 32.710 32.500 -0.242 0.000 0.877 223 K HN 0.349 nan 8.250 nan 0.000 0.472 224 P HA 0.059 nan 4.420 nan 0.000 0.274 224 P C -0.116 177.101 177.300 -0.139 0.000 1.237 224 P CA -0.428 62.549 63.100 -0.206 0.000 0.793 224 P CB 0.661 32.307 31.700 -0.091 0.000 0.977 225 D N -0.078 120.268 120.400 -0.088 0.000 2.224 225 D HA -0.066 4.575 4.640 0.001 0.000 0.205 225 D C 0.552 176.871 176.300 0.032 0.000 0.965 225 D CA 1.572 55.552 54.000 -0.033 0.000 0.852 225 D CB 0.339 41.126 40.800 -0.022 0.000 0.947 225 D HN 0.186 nan 8.370 nan 0.000 0.494 226 K N -0.058 120.380 120.400 0.063 0.000 2.542 226 K HA 0.352 4.673 4.320 0.001 0.000 0.259 226 K C -1.852 174.804 176.600 0.094 0.000 0.932 226 K CA -0.576 55.746 56.287 0.059 0.000 0.820 226 K CB 2.322 34.907 32.500 0.142 0.000 1.345 226 K HN -0.324 nan 8.250 nan 0.000 0.432 227 V N 4.446 124.364 119.914 0.006 0.000 2.531 227 V HA 0.512 4.633 4.120 0.001 0.000 0.301 227 V C -1.350 174.774 176.094 0.050 0.000 1.034 227 V CA -0.692 61.697 62.300 0.149 0.000 0.865 227 V CB 1.368 33.276 31.823 0.143 0.000 0.995 227 V HN 0.680 nan 8.190 nan 0.000 0.424 228 Y N 3.110 123.571 120.300 0.268 0.000 2.328 228 Y HA 0.528 5.079 4.550 0.001 0.000 0.336 228 Y C 0.196 176.198 175.900 0.171 0.000 0.960 228 Y CA -0.590 57.616 58.100 0.176 0.000 1.134 228 Y CB 1.889 40.420 38.460 0.120 0.000 1.166 228 Y HN 0.491 nan 8.280 nan 0.000 0.464 229 K N 3.366 123.870 120.400 0.174 0.000 2.293 229 K HA 0.613 4.934 4.320 0.001 0.000 0.267 229 K C -1.511 175.006 176.600 -0.138 0.000 1.010 229 K CA -0.552 55.652 56.287 -0.138 0.000 0.875 229 K CB 0.913 33.291 32.500 -0.204 0.000 1.106 229 K HN 0.502 nan 8.250 nan 0.000 0.450 230 V N 4.593 124.381 119.914 -0.210 0.000 2.432 230 V HA 0.153 4.274 4.120 0.001 0.000 0.275 230 V C -0.007 175.969 176.094 -0.196 0.000 1.043 230 V CA -0.714 61.496 62.300 -0.151 0.000 0.925 230 V CB 1.245 32.983 31.823 -0.140 0.000 0.985 230 V HN 0.760 nan 8.190 nan 0.000 0.466 231 E N 3.340 123.460 120.200 -0.134 0.000 2.338 231 E HA 0.507 4.858 4.350 0.001 0.000 0.272 231 E C 0.777 177.316 176.600 -0.102 0.000 1.029 231 E CA 0.986 57.311 56.400 -0.125 0.000 0.872 231 E CB 1.223 30.874 29.700 -0.082 0.000 1.015 231 E HN 1.008 nan 8.360 nan 0.000 0.417 232 G N 2.158 110.898 108.800 -0.100 0.000 2.593 232 G HA2 0.053 4.014 3.960 0.001 0.000 0.237 232 G HA3 0.053 4.014 3.960 0.001 0.000 0.237 232 G C 0.473 175.328 174.900 -0.076 0.000 1.312 232 G CA -0.172 44.885 45.100 -0.072 0.000 0.896 232 G HN 1.194 nan 8.290 nan 0.000 0.574 233 G N -0.868 107.898 108.800 -0.056 0.000 2.601 233 G HA2 0.407 4.367 3.960 0.001 0.000 0.252 233 G HA3 0.407 4.367 3.960 0.001 0.000 0.252 233 G C -0.103 174.768 174.900 -0.047 0.000 1.294 233 G CA 1.207 46.273 45.100 -0.056 0.000 0.912 233 G HN 2.851 nan 8.290 nan 0.000 0.574 234 D N -3.892 116.477 120.400 -0.053 0.000 2.867 234 D HA 0.490 5.131 4.640 0.001 0.000 0.308 234 D C 0.871 177.149 176.300 -0.036 0.000 1.202 234 D CA 0.239 54.224 54.000 -0.026 0.000 1.035 234 D CB -0.090 40.702 40.800 -0.013 0.000 1.427 234 D HN 0.649 nan 8.370 nan 0.000 0.570 235 H N -0.663 118.339 119.070 -0.113 0.000 2.390 235 H HA 0.063 4.620 4.556 0.002 0.000 0.298 235 H C 0.397 175.611 175.328 -0.190 0.000 1.106 235 H CA 1.585 57.541 56.048 -0.155 0.000 1.297 235 H CB -0.104 29.546 29.762 -0.187 0.000 1.375 235 H HN 0.213 nan 8.280 nan 0.000 0.509 236 L N 1.869 122.918 121.223 -0.290 0.000 2.598 236 L HA 0.115 4.456 4.340 0.001 0.000 0.241 236 L C 0.865 177.628 176.870 -0.178 0.000 1.244 236 L CA -0.252 54.381 54.840 -0.344 0.000 1.198 236 L CB 0.303 42.099 42.059 -0.438 0.000 1.448 236 L HN 0.329 nan 8.230 nan 0.000 0.406 237 L N 1.000 122.152 121.223 -0.118 0.000 2.261 237 L HA -0.200 4.140 4.340 0.001 0.000 0.216 237 L C 2.653 179.550 176.870 0.046 0.000 1.114 237 L CA 0.926 55.719 54.840 -0.079 0.000 0.777 237 L CB -0.287 41.622 42.059 -0.251 0.000 0.910 237 L HN 0.723 nan 8.230 nan 0.000 0.440 238 Q N 0.243 120.107 119.800 0.106 0.000 2.488 238 Q HA -0.097 4.244 4.340 0.001 0.000 0.211 238 Q C 1.612 177.571 176.000 -0.068 0.000 0.967 238 Q CA 1.275 57.092 55.803 0.024 0.000 0.926 238 Q CB 0.066 28.721 28.738 -0.139 0.000 0.992 238 Q HN 0.562 nan 8.270 nan 0.000 0.506 239 L N 0.312 121.481 121.223 -0.089 0.000 2.547 239 L HA 0.089 4.430 4.340 0.001 0.000 0.218 239 L C 2.099 178.944 176.870 -0.040 0.000 1.048 239 L CA 1.143 55.940 54.840 -0.071 0.000 0.859 239 L CB 0.060 42.087 42.059 -0.052 0.000 1.128 239 L HN 0.198 nan 8.230 nan 0.000 0.483 240 T N -3.991 110.535 114.554 -0.046 0.000 3.057 240 T HA 0.113 4.464 4.350 0.001 0.000 0.254 240 T C 1.097 175.776 174.700 -0.035 0.000 1.094 240 T CA 0.247 62.327 62.100 -0.033 0.000 1.088 240 T CB 0.246 69.091 68.868 -0.039 0.000 0.934 240 T HN -0.083 nan 8.240 nan 0.000 0.497 241 K N 1.270 121.646 120.400 -0.040 0.000 3.165 241 K HA 0.292 4.612 4.320 0.001 0.000 0.206 241 K C 0.827 177.410 176.600 -0.028 0.000 1.123 241 K CA -0.054 56.209 56.287 -0.039 0.000 0.978 241 K CB 0.489 32.954 32.500 -0.059 0.000 0.749 241 K HN 0.229 nan 8.250 nan 0.000 0.454 242 T N 0.821 115.361 114.554 -0.024 0.000 2.665 242 T HA -0.231 4.120 4.350 0.001 0.000 0.268 242 T C 1.836 176.520 174.700 -0.027 0.000 1.035 242 T CA 1.669 63.757 62.100 -0.021 0.000 1.151 242 T CB 0.112 68.959 68.868 -0.035 0.000 0.862 242 T HN 0.390 nan 8.240 nan 0.000 0.438 243 K N 1.104 121.488 120.400 -0.026 0.000 2.057 243 K HA -0.165 4.156 4.320 0.001 0.000 0.207 243 K C 2.279 178.861 176.600 -0.031 0.000 1.049 243 K CA 1.588 57.861 56.287 -0.024 0.000 0.931 243 K CB -0.111 32.379 32.500 -0.016 0.000 0.714 243 K HN 0.401 nan 8.250 nan 0.000 0.440 244 E N 0.300 120.480 120.200 -0.034 0.000 2.077 244 E HA -0.165 4.186 4.350 0.001 0.000 0.193 244 E C 2.045 178.605 176.600 -0.068 0.000 0.989 244 E CA 0.990 57.364 56.400 -0.044 0.000 0.800 244 E CB 0.019 29.692 29.700 -0.044 0.000 0.746 244 E HN 0.323 nan 8.360 nan 0.000 0.452 245 I N 1.000 121.534 120.570 -0.060 0.000 2.226 245 I HA -0.224 3.947 4.170 0.001 0.000 0.245 245 I C 2.488 178.531 176.117 -0.123 0.000 1.100 245 I CA 1.051 62.309 61.300 -0.071 0.000 1.374 245 I CB -1.402 36.611 38.000 0.022 0.000 1.057 245 I HN 0.018 nan 8.210 nan 0.000 0.413 246 A N 0.600 123.357 122.820 -0.103 0.000 1.902 246 A HA -0.204 4.117 4.320 0.001 0.000 0.217 246 A C 2.228 179.756 177.584 -0.092 0.000 1.181 246 A CA 1.511 53.474 52.037 -0.124 0.000 0.623 246 A CB -0.587 18.374 19.000 -0.065 0.000 0.818 246 A HN 0.496 nan 8.150 nan 0.000 0.443 247 E N -0.318 119.844 120.200 -0.063 0.000 2.077 247 E HA -0.155 4.196 4.350 0.001 0.000 0.193 247 E C 1.887 178.438 176.600 -0.082 0.000 0.989 247 E CA 1.233 57.611 56.400 -0.037 0.000 0.800 247 E CB -0.307 29.380 29.700 -0.022 0.000 0.746 247 E HN 0.705 nan 8.360 nan 0.000 0.452 248 I N 1.047 121.511 120.570 -0.176 0.000 2.202 248 I HA -0.269 3.902 4.170 0.001 0.000 0.242 248 I C 2.345 178.298 176.117 -0.274 0.000 1.091 248 I CA 0.983 62.062 61.300 -0.370 0.000 1.368 248 I CB -0.172 37.501 38.000 -0.544 0.000 1.058 248 I HN 0.107 nan 8.210 nan 0.000 0.410 249 L N 0.118 121.206 121.223 -0.224 0.000 2.131 249 L HA -0.234 4.107 4.340 0.001 0.000 0.210 249 L C 2.614 179.495 176.870 0.017 0.000 1.092 249 L CA 1.033 55.755 54.840 -0.196 0.000 0.759 249 L CB -0.526 41.165 42.059 -0.615 0.000 0.903 249 L HN 0.302 nan 8.230 nan 0.000 0.435 250 Q N 0.701 120.517 119.800 0.026 0.000 2.079 250 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 250 Q C 1.966 178.059 176.000 0.154 0.000 0.974 250 Q CA 1.690 57.604 55.803 0.185 0.000 0.840 250 Q CB -0.053 28.797 28.738 0.187 0.000 0.898 250 Q HN 0.419 nan 8.270 nan 0.000 0.430 251 E N -0.944 119.308 120.200 0.087 0.000 2.110 251 E HA -0.145 4.206 4.350 0.001 0.000 0.193 251 E C 1.924 178.607 176.600 0.138 0.000 0.988 251 E CA 1.363 57.826 56.400 0.105 0.000 0.804 251 E CB 0.053 29.827 29.700 0.124 0.000 0.745 251 E HN 0.223 nan 8.360 nan 0.000 0.458 252 V N 1.177 121.192 119.914 0.168 0.000 2.343 252 V HA -0.256 3.865 4.120 0.001 0.000 0.247 252 V C 2.303 178.542 176.094 0.242 0.000 1.051 252 V CA 1.766 64.234 62.300 0.280 0.000 1.036 252 V CB -0.617 31.379 31.823 0.289 0.000 0.654 252 V HN 0.306 nan 8.190 nan 0.000 0.451 253 A N -0.273 122.674 122.820 0.212 0.000 1.972 253 A HA -0.222 4.099 4.320 0.001 0.000 0.219 253 A C 1.884 179.524 177.584 0.093 0.000 1.169 253 A CA 1.899 54.016 52.037 0.132 0.000 0.635 253 A CB -0.458 18.656 19.000 0.189 0.000 0.810 253 A HN 0.545 nan 8.150 nan 0.000 0.446 254 D N -1.259 119.192 120.400 0.084 0.000 2.347 254 D HA 0.009 4.650 4.640 0.001 0.000 0.213 254 D C 1.448 177.720 176.300 -0.048 0.000 0.985 254 D CA 1.328 55.341 54.000 0.021 0.000 0.879 254 D CB 0.063 40.879 40.800 0.027 0.000 0.919 254 D HN 0.420 nan 8.370 nan 0.000 0.526 255 T N -0.931 113.566 114.554 -0.096 0.000 3.046 255 T HA 0.055 4.406 4.350 0.001 0.000 0.242 255 T C 0.091 174.482 174.700 -0.514 0.000 1.018 255 T CA 0.321 62.209 62.100 -0.354 0.000 1.131 255 T CB 0.366 68.909 68.868 -0.543 0.000 0.904 255 T HN -0.007 nan 8.240 nan 0.000 0.459 256 Y N 2.660 122.983 120.300 0.038 0.000 2.364 256 Y HA 0.546 5.097 4.550 0.001 0.000 0.340 256 Y C 0.364 176.264 175.900 -0.001 0.000 0.975 256 Y CA -1.601 56.512 58.100 0.022 0.000 1.089 256 Y CB 1.080 39.559 38.460 0.032 0.000 1.192 256 Y HN 0.251 nan 8.280 nan 0.000 0.454 257 N N 0.000 118.781 118.700 0.135 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 0.066 0.000 0.885 257 N CB 0.000 38.505 38.487 0.030 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667