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 1yas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.034 0.000 1.274 2 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 3 F N 0.072 120.098 119.950 0.127 0.000 2.450 3 F HA 0.830 5.358 4.527 0.001 0.000 0.332 3 F C 0.761 176.634 175.800 0.122 0.000 1.093 3 F CA -0.380 57.749 58.000 0.215 0.000 1.003 3 F CB 1.912 40.950 39.000 0.064 0.000 1.151 3 F HN 1.006 nan 8.300 nan 0.000 0.474 4 A N 1.381 124.363 122.820 0.270 0.000 2.485 4 A HA 0.568 4.888 4.320 0.001 0.000 0.292 4 A C -1.679 175.812 177.584 -0.154 0.000 1.147 4 A CA -0.665 51.275 52.037 -0.162 0.000 0.750 4 A CB 1.225 19.816 19.000 -0.682 0.000 1.331 4 A HN 0.892 nan 8.150 nan 0.000 0.419 5 H N 0.355 119.250 119.070 -0.291 0.000 2.623 5 H HA 0.563 5.119 4.556 0.001 0.000 0.299 5 H C -1.553 173.608 175.328 -0.278 0.000 1.052 5 H CA -0.587 55.361 56.048 -0.168 0.000 1.231 5 H CB 0.244 29.983 29.762 -0.038 0.000 1.389 5 H HN 0.419 nan 8.280 nan 0.000 0.469 6 F N 4.383 124.435 119.950 0.170 0.000 2.404 6 F HA 0.233 4.762 4.527 0.002 0.000 0.345 6 F C -0.142 175.595 175.800 -0.104 0.000 1.110 6 F CA -0.659 57.309 58.000 -0.053 0.000 1.130 6 F CB 1.364 40.272 39.000 -0.153 0.000 1.129 6 F HN 0.228 nan 8.300 nan 0.000 0.500 7 V N 5.559 125.432 119.914 -0.069 0.000 2.334 7 V HA 0.310 4.430 4.120 0.001 0.000 0.281 7 V C -0.120 175.771 176.094 -0.339 0.000 1.016 7 V CA -0.751 61.394 62.300 -0.258 0.000 0.832 7 V CB 1.140 32.778 31.823 -0.308 0.000 0.999 7 V HN 0.511 nan 8.190 nan 0.000 0.439 8 L N 6.480 127.398 121.223 -0.509 0.000 2.265 8 L HA 0.575 4.916 4.340 0.001 0.000 0.288 8 L C -0.490 176.081 176.870 -0.499 0.000 1.058 8 L CA -0.229 54.071 54.840 -0.900 0.000 0.809 8 L CB 1.089 42.154 42.059 -1.657 0.000 1.179 8 L HN 0.485 nan 8.230 nan 0.000 0.429 9 I N 3.475 123.917 120.570 -0.215 0.000 2.382 9 I HA 0.220 4.390 4.170 0.001 0.000 0.285 9 I C 0.498 176.757 176.117 0.235 0.000 1.007 9 I CA -0.663 60.620 61.300 -0.028 0.000 1.142 9 I CB 0.863 38.796 38.000 -0.112 0.000 1.289 9 I HN 0.614 nan 8.210 nan 0.000 0.453 10 H N 2.952 122.203 119.070 0.301 0.000 2.660 10 H HA 0.265 4.822 4.556 0.001 0.000 0.374 10 H C -0.219 175.151 175.328 0.070 0.000 1.291 10 H CA -0.462 55.637 56.048 0.085 0.000 1.437 10 H CB 0.867 30.595 29.762 -0.057 0.000 1.509 10 H HN 0.427 nan 8.280 nan 0.000 0.614 11 T N 0.105 114.728 114.554 0.114 0.000 2.849 11 T HA 0.386 4.737 4.350 0.001 0.000 0.276 11 T C 0.853 175.799 174.700 0.410 0.000 0.971 11 T CA -0.643 61.570 62.100 0.188 0.000 0.949 11 T CB 0.123 68.992 68.868 0.000 0.000 1.093 11 T HN 0.565 nan 8.240 nan 0.000 0.545 12 I N -0.092 120.718 120.570 0.400 0.000 2.892 12 I HA 0.224 4.395 4.170 0.001 0.000 0.287 12 I C 1.105 177.473 176.117 0.418 0.000 1.205 12 I CA -0.670 60.840 61.300 0.351 0.000 1.409 12 I CB -0.364 37.726 38.000 0.149 0.000 1.367 12 I HN 0.854 nan 8.210 nan 0.000 0.597 13 C N 1.154 120.646 119.300 0.320 0.000 4.663 13 C HA -0.216 4.245 4.460 0.001 0.000 0.272 13 C C 0.866 176.015 174.990 0.264 0.000 1.566 13 C CA 1.364 60.545 59.018 0.272 0.000 1.735 13 C CB -3.729 24.163 27.740 0.254 0.000 1.857 13 C HN 1.001 nan 8.230 nan 0.000 0.674 14 H N -0.370 118.795 119.070 0.158 0.000 3.164 14 H HA 0.753 5.309 4.556 0.001 0.000 0.252 14 H C 0.754 175.830 175.328 -0.420 0.000 1.619 14 H CA 0.796 56.818 56.048 -0.044 0.000 1.642 14 H CB 0.333 29.933 29.762 -0.271 0.000 1.612 14 H HN 0.522 nan 8.280 nan 0.000 0.951 15 G N -1.932 106.376 108.800 -0.820 0.000 2.600 15 G HA2 0.451 4.412 3.960 0.001 0.000 0.293 15 G HA3 0.451 4.412 3.960 0.001 0.000 0.293 15 G C 0.198 174.659 174.900 -0.733 0.000 1.408 15 G CA -0.211 44.341 45.100 -0.912 0.000 0.782 15 G HN 0.653 nan 8.290 nan 0.000 0.482 16 A N -0.103 122.608 122.820 -0.182 0.000 1.986 16 A HA -0.055 4.266 4.320 0.001 0.000 0.220 16 A C 2.016 179.639 177.584 0.065 0.000 1.171 16 A CA 2.316 54.423 52.037 0.116 0.000 0.640 16 A CB -1.111 17.992 19.000 0.172 0.000 0.811 16 A HN 1.192 nan 8.150 nan 0.000 0.451 17 W N 0.734 122.080 121.300 0.077 0.000 2.341 17 W HA -0.203 4.458 4.660 0.001 0.000 0.283 17 W C 1.143 177.737 176.519 0.124 0.000 1.215 17 W CA 1.245 58.635 57.345 0.074 0.000 1.211 17 W CB -1.157 28.289 29.460 -0.023 0.000 1.131 17 W HN 0.389 nan 8.180 nan 0.000 0.552 18 I N -1.465 118.735 120.570 -0.617 0.000 2.756 18 I HA -0.116 4.054 4.170 0.001 0.000 0.262 18 I C 1.523 177.404 176.117 -0.393 0.000 1.225 18 I CA 1.051 62.035 61.300 -0.527 0.000 1.472 18 I CB -1.264 36.185 38.000 -0.918 0.000 1.094 18 I HN -0.130 nan 8.210 nan 0.000 0.454 19 W N 1.932 123.198 121.300 -0.056 0.000 3.388 19 W HA 0.137 4.799 4.660 0.002 0.000 0.324 19 W C 2.290 178.804 176.519 -0.008 0.000 1.250 19 W CA -0.201 57.100 57.345 -0.074 0.000 1.809 19 W CB -0.527 28.875 29.460 -0.097 0.000 1.083 19 W HN 0.303 nan 8.180 nan 0.000 0.685 20 H N -0.207 118.966 119.070 0.173 0.000 2.491 20 H HA 0.020 4.577 4.556 0.001 0.000 0.290 20 H C 1.176 176.572 175.328 0.112 0.000 1.050 20 H CA 1.117 57.253 56.048 0.148 0.000 1.309 20 H CB -0.124 29.728 29.762 0.150 0.000 1.392 20 H HN 0.241 nan 8.280 nan 0.000 0.554 21 K N -0.100 120.108 120.400 -0.319 0.000 2.202 21 K HA 0.054 4.374 4.320 0.001 0.000 0.201 21 K C 2.183 178.751 176.600 -0.053 0.000 1.051 21 K CA 0.490 56.645 56.287 -0.219 0.000 0.977 21 K CB 0.300 32.631 32.500 -0.282 0.000 0.792 21 K HN 0.093 nan 8.250 nan 0.000 0.469 22 L N 1.943 123.174 121.223 0.013 0.000 2.162 22 L HA -0.013 4.328 4.340 0.001 0.000 0.205 22 L C 2.193 179.066 176.870 0.004 0.000 1.086 22 L CA 1.645 56.502 54.840 0.027 0.000 0.778 22 L CB -0.210 41.913 42.059 0.106 0.000 0.928 22 L HN -0.046 nan 8.230 nan 0.000 0.446 23 K N -0.175 120.249 120.400 0.039 0.000 2.009 23 K HA -0.153 4.167 4.320 0.001 0.000 0.210 23 K C -0.537 176.072 176.600 0.016 0.000 1.049 23 K CA 2.011 58.307 56.287 0.014 0.000 0.929 23 K CB -1.104 31.428 32.500 0.053 0.000 0.714 23 K HN 0.257 nan 8.250 nan 0.000 0.440 24 P HA -0.164 nan 4.420 nan 0.000 0.216 24 P C 1.162 178.467 177.300 0.007 0.000 1.150 24 P CA 0.999 64.110 63.100 0.018 0.000 0.843 24 P CB 0.076 31.791 31.700 0.025 0.000 0.787 25 L N -1.471 119.755 121.223 0.004 0.000 2.027 25 L HA -0.121 4.220 4.340 0.001 0.000 0.206 25 L C 2.408 179.290 176.870 0.020 0.000 1.074 25 L CA 1.666 56.508 54.840 0.003 0.000 0.745 25 L CB -1.263 40.792 42.059 -0.007 0.000 0.898 25 L HN -0.099 nan 8.230 nan 0.000 0.433 26 L N -1.131 120.106 121.223 0.023 0.000 2.046 26 L HA -0.221 4.120 4.340 0.001 0.000 0.208 26 L C 2.420 179.364 176.870 0.123 0.000 1.077 26 L CA 1.292 56.199 54.840 0.111 0.000 0.747 26 L CB -0.534 41.541 42.059 0.027 0.000 0.896 26 L HN 0.328 nan 8.230 nan 0.000 0.432 27 E N 0.118 120.346 120.200 0.047 0.000 2.150 27 E HA -0.180 4.171 4.350 0.001 0.000 0.193 27 E C 2.205 178.765 176.600 -0.066 0.000 0.985 27 E CA 0.997 57.391 56.400 -0.011 0.000 0.814 27 E CB -0.137 29.554 29.700 -0.015 0.000 0.752 27 E HN 0.489 nan 8.360 nan 0.000 0.466 28 A N 0.887 123.685 122.820 -0.037 0.000 2.119 28 A HA -0.060 4.260 4.320 0.001 0.000 0.217 28 A C 1.926 179.471 177.584 -0.064 0.000 1.153 28 A CA 0.660 52.669 52.037 -0.046 0.000 0.692 28 A CB -0.107 18.882 19.000 -0.018 0.000 0.799 28 A HN 0.140 nan 8.150 nan 0.000 0.458 29 L N -1.684 119.496 121.223 -0.072 0.000 2.592 29 L HA 0.168 4.509 4.340 0.001 0.000 0.227 29 L C 1.596 178.277 176.870 -0.315 0.000 1.127 29 L CA 1.053 55.831 54.840 -0.104 0.000 0.884 29 L CB -0.367 41.691 42.059 -0.002 0.000 1.065 29 L HN 0.614 nan 8.230 nan 0.000 0.457 30 G N -0.807 107.736 108.800 -0.428 0.000 2.163 30 G HA2 -0.194 3.767 3.960 0.001 0.000 0.213 30 G HA3 -0.194 3.767 3.960 0.001 0.000 0.213 30 G C 0.200 174.655 174.900 -0.742 0.000 0.991 30 G CA -0.444 44.183 45.100 -0.789 0.000 0.653 30 G HN 0.367 nan 8.290 nan 0.000 0.518 31 H N 0.396 119.397 119.070 -0.115 0.000 2.551 31 H HA 0.460 5.017 4.556 0.001 0.000 0.358 31 H C 0.539 175.852 175.328 -0.026 0.000 1.151 31 H CA 0.118 56.186 56.048 0.034 0.000 1.374 31 H CB 1.313 31.268 29.762 0.322 0.000 1.473 31 H HN 0.336 nan 8.280 nan 0.000 0.574 32 K N 1.365 121.805 120.400 0.068 0.000 2.174 32 K HA 0.375 4.696 4.320 0.001 0.000 0.275 32 K C -1.114 175.517 176.600 0.050 0.000 1.015 32 K CA -0.481 55.759 56.287 -0.078 0.000 0.933 32 K CB 0.632 32.922 32.500 -0.349 0.000 1.025 32 K HN 0.241 nan 8.250 nan 0.000 0.463 33 V N 3.335 123.271 119.914 0.037 0.000 2.525 33 V HA 0.248 4.369 4.120 0.001 0.000 0.299 33 V C -0.737 175.376 176.094 0.031 0.000 1.034 33 V CA -0.827 61.527 62.300 0.091 0.000 0.863 33 V CB 1.965 33.810 31.823 0.036 0.000 0.999 33 V HN 0.867 nan 8.190 nan 0.000 0.423 34 T N 4.129 118.701 114.554 0.031 0.000 2.794 34 T HA 0.698 5.048 4.350 0.001 0.000 0.280 34 T C 0.005 174.570 174.700 -0.224 0.000 0.987 34 T CA -0.285 61.744 62.100 -0.117 0.000 0.993 34 T CB 1.553 70.226 68.868 -0.325 0.000 0.939 34 T HN 0.888 nan 8.240 nan 0.000 0.449 35 A N 4.387 127.108 122.820 -0.164 0.000 2.431 35 A HA 0.647 4.968 4.320 0.001 0.000 0.318 35 A C -0.195 177.364 177.584 -0.041 0.000 1.330 35 A CA -0.653 51.306 52.037 -0.131 0.000 0.804 35 A CB 0.048 19.050 19.000 0.003 0.000 1.135 35 A HN 0.833 nan 8.150 nan 0.000 0.483 36 L N 1.715 122.889 121.223 -0.081 0.000 2.417 36 L HA 0.266 4.607 4.340 0.001 0.000 0.268 36 L C -0.204 176.759 176.870 0.155 0.000 1.158 36 L CA -0.579 54.244 54.840 -0.027 0.000 0.819 36 L CB 0.698 42.679 42.059 -0.130 0.000 1.112 36 L HN 0.519 nan 8.230 nan 0.000 0.458 37 D N 2.984 123.476 120.400 0.153 0.000 2.277 37 D HA 0.380 5.021 4.640 0.001 0.000 0.249 37 D C 0.103 176.547 176.300 0.239 0.000 1.134 37 D CA -0.135 54.017 54.000 0.254 0.000 0.863 37 D CB 1.527 42.414 40.800 0.145 0.000 1.143 37 D HN 0.252 nan 8.370 nan 0.000 0.458 38 L N 1.032 122.470 121.223 0.359 0.000 2.490 38 L HA 0.408 4.748 4.340 0.001 0.000 0.245 38 L C 1.010 177.946 176.870 0.110 0.000 1.185 38 L CA -0.942 53.898 54.840 -0.000 0.000 0.813 38 L CB 0.327 42.119 42.059 -0.445 0.000 1.233 38 L HN 0.326 nan 8.230 nan 0.000 0.489 39 A N 0.705 123.568 122.820 0.071 0.000 2.511 39 A HA 0.381 4.702 4.320 0.001 0.000 0.242 39 A C 0.967 178.731 177.584 0.300 0.000 1.069 39 A CA 0.351 52.497 52.037 0.182 0.000 0.763 39 A CB -0.184 18.922 19.000 0.177 0.000 1.001 39 A HN 1.314 nan 8.150 nan 0.000 0.498 40 A N 2.023 124.967 122.820 0.207 0.000 2.826 40 A HA -0.069 4.252 4.320 0.001 0.000 0.274 40 A C 0.620 178.326 177.584 0.203 0.000 1.443 40 A CA 1.227 53.372 52.037 0.181 0.000 0.833 40 A CB -2.317 16.787 19.000 0.174 0.000 1.023 40 A HN 1.588 nan 8.150 nan 0.000 0.600 41 S N -1.762 114.073 115.700 0.225 0.000 2.568 41 S HA 0.815 5.286 4.470 0.001 0.000 0.293 41 S C 1.147 175.822 174.600 0.125 0.000 1.089 41 S CA 0.243 58.567 58.200 0.208 0.000 0.945 41 S CB 1.740 65.155 63.200 0.358 0.000 1.077 41 S HN 2.361 nan 8.310 nan 0.000 0.485 42 G N 0.913 109.782 108.800 0.115 0.000 2.651 42 G HA2 -0.292 3.669 3.960 0.001 0.000 0.315 42 G HA3 -0.292 3.669 3.960 0.001 0.000 0.315 42 G C 0.613 175.585 174.900 0.119 0.000 1.258 42 G CA 0.514 45.719 45.100 0.176 0.000 1.002 42 G HN 1.750 nan 8.290 nan 0.000 0.551 43 V N -0.984 118.991 119.914 0.101 0.000 3.110 43 V HA 0.533 4.654 4.120 0.001 0.000 0.368 43 V C 0.386 176.516 176.094 0.060 0.000 1.332 43 V CA 0.702 63.039 62.300 0.061 0.000 1.287 43 V CB 0.047 31.898 31.823 0.046 0.000 1.277 43 V HN 0.671 nan 8.190 nan 0.000 0.502 44 D N 2.484 122.930 120.400 0.077 0.000 2.389 44 D HA 0.272 4.912 4.640 0.001 0.000 0.247 44 D C -0.760 175.577 176.300 0.062 0.000 1.128 44 D CA -1.397 52.649 54.000 0.077 0.000 0.884 44 D CB 1.663 42.525 40.800 0.103 0.000 1.194 44 D HN 0.227 nan 8.370 nan 0.000 0.441 45 P HA -0.006 nan 4.420 nan 0.000 0.236 45 P C -0.072 177.249 177.300 0.035 0.000 1.177 45 P CA 0.252 63.373 63.100 0.036 0.000 0.773 45 P CB 0.448 32.166 31.700 0.029 0.000 0.878 46 R N 0.362 120.892 120.500 0.050 0.000 2.582 46 R HA 0.233 4.574 4.340 0.001 0.000 0.271 46 R C 0.663 176.988 176.300 0.042 0.000 1.078 46 R CA -0.253 55.877 56.100 0.048 0.000 1.127 46 R CB 0.319 30.661 30.300 0.069 0.000 1.038 46 R HN 0.102 nan 8.270 nan 0.000 0.500 47 Q N 1.334 121.144 119.800 0.017 0.000 2.214 47 Q HA 0.102 4.442 4.340 0.001 0.000 0.251 47 Q C 0.892 176.885 176.000 -0.012 0.000 0.936 47 Q CA -0.423 55.373 55.803 -0.012 0.000 0.894 47 Q CB 1.349 30.054 28.738 -0.055 0.000 1.252 47 Q HN 0.511 nan 8.270 nan 0.000 0.448 48 I N 1.636 122.192 120.570 -0.022 0.000 2.454 48 I HA -0.245 3.926 4.170 0.001 0.000 0.254 48 I C 1.217 177.209 176.117 -0.208 0.000 1.156 48 I CA 1.423 62.724 61.300 0.002 0.000 1.433 48 I CB 0.107 38.146 38.000 0.064 0.000 1.082 48 I HN 0.597 nan 8.210 nan 0.000 0.432 49 E N 0.517 120.442 120.200 -0.458 0.000 2.265 49 E HA -0.203 4.148 4.350 0.001 0.000 0.196 49 E C 1.728 178.202 176.600 -0.210 0.000 0.996 49 E CA 1.072 57.013 56.400 -0.765 0.000 0.832 49 E CB -0.228 29.209 29.700 -0.437 0.000 0.756 49 E HN 0.604 nan 8.360 nan 0.000 0.491 50 E N -0.102 120.064 120.200 -0.056 0.000 2.489 50 E HA 0.026 4.376 4.350 0.001 0.000 0.193 50 E C -0.124 176.548 176.600 0.121 0.000 1.057 50 E CA 0.043 56.473 56.400 0.049 0.000 0.866 50 E CB 0.417 30.141 29.700 0.040 0.000 0.916 50 E HN 0.140 nan 8.360 nan 0.000 0.500 51 I N 0.361 121.046 120.570 0.193 0.000 2.404 51 I HA 0.207 4.378 4.170 0.001 0.000 0.293 51 I C 1.159 177.489 176.117 0.356 0.000 0.992 51 I CA -0.287 61.153 61.300 0.234 0.000 1.149 51 I CB 1.393 39.567 38.000 0.289 0.000 1.315 51 I HN -0.062 nan 8.210 nan 0.000 0.446 52 G N 3.678 112.552 108.800 0.122 0.000 3.159 52 G HA2 0.278 4.239 3.960 0.001 0.000 0.232 52 G HA3 0.278 4.239 3.960 0.001 0.000 0.232 52 G C 0.270 175.076 174.900 -0.157 0.000 1.116 52 G CA 0.431 45.603 45.100 0.120 0.000 0.767 52 G HN 0.673 nan 8.290 nan 0.000 0.547 53 S N -2.007 113.299 115.700 -0.656 0.000 2.615 53 S HA 0.436 4.906 4.470 0.001 0.000 0.268 53 S C -0.004 174.019 174.600 -0.962 0.000 1.146 53 S CA -0.593 57.173 58.200 -0.724 0.000 0.818 53 S CB 0.499 63.596 63.200 -0.171 0.000 1.111 53 S HN -0.110 nan 8.310 nan 0.000 0.465 54 F N 1.345 121.004 119.950 -0.484 0.000 2.293 54 F HA 0.085 4.613 4.527 0.001 0.000 0.300 54 F C 1.626 177.471 175.800 0.073 0.000 1.086 54 F CA 1.651 59.645 58.000 -0.010 0.000 1.375 54 F CB -0.267 38.868 39.000 0.224 0.000 1.045 54 F HN 0.739 nan 8.300 nan 0.000 0.516 55 D N -0.380 120.134 120.400 0.191 0.000 2.123 55 D HA -0.146 4.495 4.640 0.001 0.000 0.200 55 D C 2.083 178.430 176.300 0.079 0.000 0.976 55 D CA 1.336 55.429 54.000 0.154 0.000 0.831 55 D CB -0.125 40.746 40.800 0.118 0.000 0.974 55 D HN 0.309 nan 8.370 nan 0.000 0.469 56 E N -0.378 119.825 120.200 0.005 0.000 2.058 56 E HA -0.232 4.119 4.350 0.001 0.000 0.194 56 E C 1.812 178.441 176.600 0.048 0.000 0.997 56 E CA 0.702 57.107 56.400 0.009 0.000 0.801 56 E CB -0.210 29.473 29.700 -0.030 0.000 0.746 56 E HN 0.360 nan 8.360 nan 0.000 0.450 57 Y N 1.839 122.055 120.300 -0.141 0.000 2.151 57 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 57 Y C 2.094 177.980 175.900 -0.024 0.000 1.166 57 Y CA 1.639 59.682 58.100 -0.096 0.000 1.163 57 Y CB -0.330 37.978 38.460 -0.253 0.000 0.974 57 Y HN -0.127 nan 8.280 nan 0.000 0.511 58 S N 0.780 116.395 115.700 -0.141 0.000 2.607 58 S HA -0.108 4.362 4.470 0.001 0.000 0.224 58 S C 1.776 176.341 174.600 -0.058 0.000 0.969 58 S CA 0.586 58.696 58.200 -0.149 0.000 0.927 58 S CB -0.315 62.908 63.200 0.038 0.000 0.772 58 S HN 0.532 nan 8.310 nan 0.000 0.533 59 E N 2.432 122.622 120.200 -0.016 0.000 2.070 59 E HA -0.173 4.178 4.350 0.001 0.000 0.197 59 E C -1.098 175.513 176.600 0.018 0.000 1.004 59 E CA 1.765 58.179 56.400 0.024 0.000 0.805 59 E CB -1.200 28.523 29.700 0.039 0.000 0.744 59 E HN 0.329 nan 8.360 nan 0.000 0.451 60 P HA -0.139 nan 4.420 nan 0.000 0.216 60 P C 1.698 179.017 177.300 0.032 0.000 1.150 60 P CA 1.009 64.121 63.100 0.019 0.000 0.837 60 P CB -0.184 31.520 31.700 0.007 0.000 0.786 61 L N -1.131 120.086 121.223 -0.010 0.000 2.072 61 L HA -0.088 4.253 4.340 0.001 0.000 0.205 61 L C 2.124 179.030 176.870 0.059 0.000 1.079 61 L CA 1.701 56.551 54.840 0.016 0.000 0.752 61 L CB -1.278 40.756 42.059 -0.041 0.000 0.906 61 L HN -0.135 nan 8.230 nan 0.000 0.436 62 L N -1.120 120.132 121.223 0.049 0.000 2.046 62 L HA -0.199 4.141 4.340 0.001 0.000 0.208 62 L C 2.366 179.210 176.870 -0.044 0.000 1.077 62 L CA 1.773 56.646 54.840 0.056 0.000 0.747 62 L CB -1.182 40.977 42.059 0.166 0.000 0.896 62 L HN 0.257 nan 8.230 nan 0.000 0.432 63 T N -0.198 114.366 114.554 0.015 0.000 2.746 63 T HA -0.207 4.143 4.350 0.001 0.000 0.267 63 T C 1.595 176.270 174.700 -0.041 0.000 1.039 63 T CA 1.375 63.474 62.100 -0.001 0.000 1.142 63 T CB -0.343 68.549 68.868 0.040 0.000 0.866 63 T HN 0.225 nan 8.240 nan 0.000 0.444 64 F N 1.806 121.683 119.950 -0.121 0.000 2.069 64 F HA -0.075 4.454 4.527 0.003 0.000 0.298 64 F C 1.913 177.584 175.800 -0.216 0.000 1.113 64 F CA 1.274 59.195 58.000 -0.131 0.000 1.214 64 F CB -0.544 38.386 39.000 -0.115 0.000 0.978 64 F HN 0.051 nan 8.300 nan 0.000 0.474 65 L N -0.035 120.943 121.223 -0.409 0.000 2.141 65 L HA -0.184 4.156 4.340 0.001 0.000 0.209 65 L C 2.405 178.790 176.870 -0.809 0.000 1.094 65 L CA 1.682 56.112 54.840 -0.684 0.000 0.763 65 L CB -0.728 40.874 42.059 -0.761 0.000 0.908 65 L HN 0.223 nan 8.230 nan 0.000 0.437 66 E N 0.618 120.394 120.200 -0.706 0.000 2.110 66 E HA -0.209 4.142 4.350 0.001 0.000 0.193 66 E C 2.099 178.552 176.600 -0.244 0.000 0.988 66 E CA 1.315 57.504 56.400 -0.352 0.000 0.804 66 E CB -0.017 29.612 29.700 -0.117 0.000 0.745 66 E HN 0.389 nan 8.360 nan 0.000 0.458 67 A N 0.423 123.065 122.820 -0.297 0.000 2.121 67 A HA 0.050 4.371 4.320 0.001 0.000 0.218 67 A C 0.812 178.231 177.584 -0.275 0.000 1.154 67 A CA 0.240 52.130 52.037 -0.244 0.000 0.679 67 A CB -0.463 18.396 19.000 -0.234 0.000 0.795 67 A HN 0.242 nan 8.150 nan 0.000 0.458 68 L N 1.021 122.017 121.223 -0.379 0.000 2.410 68 L HA 0.199 4.539 4.340 0.001 0.000 0.273 68 L C -2.283 174.496 176.870 -0.152 0.000 1.152 68 L CA -1.843 52.824 54.840 -0.289 0.000 0.855 68 L CB 0.305 42.160 42.059 -0.339 0.000 1.129 68 L HN 0.042 nan 8.230 nan 0.000 0.463 69 P HA 0.067 nan 4.420 nan 0.000 0.265 69 P C -2.368 174.910 177.300 -0.037 0.000 1.193 69 P CA -0.786 62.283 63.100 -0.052 0.000 0.765 69 P CB -0.118 31.561 31.700 -0.034 0.000 0.823 70 P HA -0.069 nan 4.420 nan 0.000 0.261 70 P C 1.120 178.418 177.300 -0.004 0.000 1.165 70 P CA 1.927 65.023 63.100 -0.005 0.000 0.759 70 P CB -0.047 31.654 31.700 0.001 0.000 0.772 71 G N 1.919 110.720 108.800 0.001 0.000 2.268 71 G HA2 -0.209 3.752 3.960 0.001 0.000 0.240 71 G HA3 -0.209 3.752 3.960 0.001 0.000 0.240 71 G C 0.009 174.911 174.900 0.003 0.000 1.010 71 G CA 0.171 45.274 45.100 0.004 0.000 0.618 71 G HN 0.664 nan 8.290 nan 0.000 0.516 72 E N 0.733 120.930 120.200 -0.005 0.000 2.283 72 E HA 0.749 5.100 4.350 0.001 0.000 0.271 72 E C -0.423 176.169 176.600 -0.013 0.000 1.031 72 E CA -0.749 55.652 56.400 0.001 0.000 0.868 72 E CB 1.598 31.306 29.700 0.014 0.000 1.094 72 E HN 0.290 nan 8.360 nan 0.000 0.401 73 K N 0.931 121.328 120.400 -0.004 0.000 2.328 73 K HA 0.488 4.809 4.320 0.001 0.000 0.246 73 K C -0.810 175.764 176.600 -0.043 0.000 0.955 73 K CA -0.994 55.281 56.287 -0.020 0.000 0.817 73 K CB 2.398 34.895 32.500 -0.005 0.000 1.208 73 K HN 0.539 nan 8.250 nan 0.000 0.432 74 V N -0.964 118.901 119.914 -0.081 0.000 2.914 74 V HA 0.609 4.730 4.120 0.001 0.000 0.314 74 V C -0.487 175.532 176.094 -0.124 0.000 1.084 74 V CA -1.074 61.140 62.300 -0.144 0.000 0.963 74 V CB 1.659 33.350 31.823 -0.220 0.000 1.025 74 V HN 0.645 nan 8.190 nan 0.000 0.432 75 I N 3.474 123.940 120.570 -0.174 0.000 2.312 75 I HA 0.374 4.545 4.170 0.001 0.000 0.290 75 I C -0.322 175.763 176.117 -0.053 0.000 1.008 75 I CA -0.375 60.860 61.300 -0.107 0.000 1.226 75 I CB 1.335 39.246 38.000 -0.149 0.000 1.371 75 I HN 0.463 nan 8.210 nan 0.000 0.468 76 L N 7.232 128.406 121.223 -0.082 0.000 2.319 76 L HA 0.363 4.704 4.340 0.001 0.000 0.280 76 L C -0.387 176.384 176.870 -0.165 0.000 1.099 76 L CA -0.565 54.200 54.840 -0.125 0.000 0.828 76 L CB 0.974 42.957 42.059 -0.127 0.000 1.150 76 L HN 0.305 nan 8.230 nan 0.000 0.442 77 V N 2.743 122.530 119.914 -0.212 0.000 2.350 77 V HA 0.604 4.725 4.120 0.001 0.000 0.285 77 V C 0.481 176.428 176.094 -0.245 0.000 1.014 77 V CA -0.454 61.692 62.300 -0.257 0.000 0.831 77 V CB 1.382 32.987 31.823 -0.364 0.000 1.000 77 V HN 0.882 nan 8.190 nan 0.000 0.433 78 G N 3.808 112.505 108.800 -0.173 0.000 2.452 78 G HA2 0.755 4.715 3.960 0.001 0.000 0.324 78 G HA3 0.755 4.715 3.960 0.001 0.000 0.324 78 G C -0.865 174.086 174.900 0.086 0.000 1.214 78 G CA -0.591 44.488 45.100 -0.035 0.000 0.947 78 G HN 0.785 nan 8.290 nan 0.000 0.478 79 E N 0.887 121.164 120.200 0.128 0.000 2.195 79 E HA 0.624 4.974 4.350 0.001 0.000 0.271 79 E C 0.741 177.361 176.600 0.033 0.000 0.923 79 E CA -0.127 56.297 56.400 0.040 0.000 0.790 79 E CB 1.978 31.539 29.700 -0.231 0.000 1.155 79 E HN 0.732 nan 8.360 nan 0.000 0.402 80 S N 2.018 117.712 115.700 -0.009 0.000 4.150 80 S HA -0.388 4.083 4.470 0.001 0.000 0.541 80 S C 1.221 176.047 174.600 0.377 0.000 1.860 80 S CA 1.619 59.820 58.200 0.002 0.000 4.226 80 S CB -1.676 61.427 63.200 -0.161 0.000 0.445 80 S HN 0.902 nan 8.310 nan 0.000 0.470 81 C N 3.068 122.615 119.300 0.411 0.000 2.511 81 C HA 0.358 4.818 4.460 0.001 0.000 0.277 81 C C 2.723 177.981 174.990 0.446 0.000 1.451 81 C CA 0.239 59.546 59.018 0.482 0.000 1.735 81 C CB -2.074 26.025 27.740 0.598 0.000 1.704 81 C HN 0.897 nan 8.230 nan 0.000 0.571 82 G N 1.552 110.544 108.800 0.320 0.000 2.485 82 G HA2 -0.084 3.877 3.960 0.001 0.000 0.221 82 G HA3 -0.084 3.877 3.960 0.001 0.000 0.221 82 G C 1.737 176.752 174.900 0.192 0.000 1.115 82 G CA 1.116 46.347 45.100 0.218 0.000 0.751 82 G HN 0.557 nan 8.290 nan 0.000 0.567 83 G N 0.902 109.873 108.800 0.285 0.000 2.442 83 G HA2 -0.192 3.769 3.960 0.001 0.000 0.219 83 G HA3 -0.192 3.769 3.960 0.001 0.000 0.219 83 G C 1.771 176.783 174.900 0.186 0.000 1.141 83 G CA 0.833 46.172 45.100 0.399 0.000 0.763 83 G HN 0.453 nan 8.290 nan 0.000 0.554 84 L N 0.501 121.776 121.223 0.086 0.000 2.093 84 L HA -0.049 4.292 4.340 0.001 0.000 0.208 84 L C 2.726 179.576 176.870 -0.035 0.000 1.085 84 L CA 0.789 55.547 54.840 -0.137 0.000 0.755 84 L CB -0.354 41.404 42.059 -0.502 0.000 0.904 84 L HN 0.170 nan 8.230 nan 0.000 0.435 85 N N 0.336 119.160 118.700 0.207 0.000 2.149 85 N HA -0.175 4.565 4.740 0.001 0.000 0.188 85 N C 1.919 177.447 175.510 0.030 0.000 1.019 85 N CA 1.505 54.662 53.050 0.178 0.000 0.857 85 N CB -0.177 38.382 38.487 0.120 0.000 0.997 85 N HN 0.376 nan 8.380 nan 0.000 0.426 86 I N 1.357 121.920 120.570 -0.011 0.000 2.226 86 I HA -0.217 3.953 4.170 0.001 0.000 0.245 86 I C 2.464 178.537 176.117 -0.074 0.000 1.100 86 I CA 0.833 62.116 61.300 -0.029 0.000 1.374 86 I CB -0.321 37.635 38.000 -0.074 0.000 1.057 86 I HN 0.062 nan 8.210 nan 0.000 0.413 87 A N 1.129 123.718 122.820 -0.385 0.000 1.902 87 A HA -0.162 4.159 4.320 0.001 0.000 0.217 87 A C 2.285 179.537 177.584 -0.554 0.000 1.181 87 A CA 1.426 52.856 52.037 -1.011 0.000 0.623 87 A CB -0.760 16.820 19.000 -2.367 0.000 0.818 87 A HN 0.361 nan 8.150 nan 0.000 0.443 88 I N -0.275 120.139 120.570 -0.260 0.000 2.179 88 I HA -0.283 3.888 4.170 0.001 0.000 0.242 88 I C 2.954 179.132 176.117 0.102 0.000 1.088 88 I CA 1.147 62.488 61.300 0.069 0.000 1.357 88 I CB -0.315 37.790 38.000 0.174 0.000 1.051 88 I HN 0.358 nan 8.210 nan 0.000 0.409 89 A N 0.559 123.438 122.820 0.098 0.000 1.930 89 A HA -0.060 4.260 4.320 0.001 0.000 0.217 89 A C 2.460 180.163 177.584 0.198 0.000 1.175 89 A CA 1.587 53.736 52.037 0.186 0.000 0.627 89 A CB -0.710 18.377 19.000 0.144 0.000 0.815 89 A HN 0.423 nan 8.150 nan 0.000 0.443 90 A N -0.695 122.214 122.820 0.149 0.000 2.119 90 A HA -0.050 4.271 4.320 0.001 0.000 0.217 90 A C 1.552 179.228 177.584 0.153 0.000 1.153 90 A CA 1.569 53.710 52.037 0.174 0.000 0.692 90 A CB -0.370 18.780 19.000 0.251 0.000 0.799 90 A HN 0.380 nan 8.150 nan 0.000 0.458 91 D N -1.157 119.327 120.400 0.140 0.000 2.347 91 D HA 0.033 4.674 4.640 0.001 0.000 0.213 91 D C 1.694 178.004 176.300 0.017 0.000 0.985 91 D CA 0.905 54.981 54.000 0.126 0.000 0.879 91 D CB 0.182 41.094 40.800 0.188 0.000 0.919 91 D HN 0.530 nan 8.370 nan 0.000 0.526 92 K N -1.348 119.014 120.400 -0.063 0.000 2.436 92 K HA 0.083 4.404 4.320 0.001 0.000 0.198 92 K C -0.117 176.068 176.600 -0.693 0.000 1.174 92 K CA 0.140 56.211 56.287 -0.360 0.000 0.951 92 K CB 0.743 33.022 32.500 -0.368 0.000 1.040 92 K HN -0.023 nan 8.250 nan 0.000 0.536 93 Y N -0.342 119.985 120.300 0.046 0.000 2.685 93 Y HA 0.098 4.648 4.550 0.000 0.000 0.257 93 Y C 1.118 177.036 175.900 0.030 0.000 1.053 93 Y CA -1.160 56.956 58.100 0.027 0.000 1.106 93 Y CB -0.386 38.082 38.460 0.013 0.000 1.193 93 Y HN 0.171 nan 8.280 nan 0.000 0.602 94 C N -1.831 117.528 119.300 0.099 0.000 2.410 94 C HA -0.172 4.288 4.460 0.001 0.000 0.281 94 C C 1.964 176.999 174.990 0.075 0.000 1.318 94 C CA 1.245 60.317 59.018 0.090 0.000 1.776 94 C CB -0.848 26.934 27.740 0.069 0.000 1.942 94 C HN 0.561 nan 8.230 nan 0.000 0.508 95 E N 1.691 121.935 120.200 0.073 0.000 2.268 95 E HA -0.083 4.268 4.350 0.001 0.000 0.195 95 E C 1.824 178.461 176.600 0.061 0.000 0.995 95 E CA 0.994 57.430 56.400 0.060 0.000 0.836 95 E CB -0.421 29.311 29.700 0.054 0.000 0.763 95 E HN 0.704 nan 8.360 nan 0.000 0.491 96 K N 0.136 120.588 120.400 0.086 0.000 2.404 96 K HA 0.230 4.551 4.320 0.001 0.000 0.194 96 K C -0.159 176.454 176.600 0.021 0.000 1.023 96 K CA 0.065 56.379 56.287 0.045 0.000 1.094 96 K CB 0.376 32.899 32.500 0.038 0.000 0.841 96 K HN 0.125 nan 8.250 nan 0.000 0.523 97 I N 0.714 121.307 120.570 0.038 0.000 2.328 97 I HA 0.144 4.315 4.170 0.001 0.000 0.287 97 I C 0.928 177.051 176.117 0.009 0.000 1.012 97 I CA -0.432 60.879 61.300 0.017 0.000 1.195 97 I CB 1.754 39.777 38.000 0.038 0.000 1.350 97 I HN -0.015 nan 8.210 nan 0.000 0.464 98 A N 5.283 128.100 122.820 -0.005 0.000 1.930 98 A HA 0.450 4.770 4.320 0.001 0.000 0.217 98 A C 1.070 178.648 177.584 -0.009 0.000 1.175 98 A CA 1.449 53.496 52.037 0.016 0.000 0.627 98 A CB 0.002 19.009 19.000 0.012 0.000 0.815 98 A HN 0.820 nan 8.150 nan 0.000 0.443 99 A N -2.877 119.906 122.820 -0.062 0.000 2.583 99 A HA 0.647 4.968 4.320 0.001 0.000 0.292 99 A C -0.789 176.734 177.584 -0.102 0.000 1.045 99 A CA 0.033 51.980 52.037 -0.151 0.000 0.672 99 A CB -0.014 18.803 19.000 -0.304 0.000 1.283 99 A HN 1.619 nan 8.150 nan 0.000 0.419 100 A N 0.577 123.338 122.820 -0.098 0.000 2.318 100 A HA 0.697 5.017 4.320 0.001 0.000 0.317 100 A C -0.716 176.756 177.584 -0.186 0.000 1.159 100 A CA -0.475 51.460 52.037 -0.170 0.000 0.799 100 A CB 1.033 19.928 19.000 -0.175 0.000 1.194 100 A HN 1.560 nan 8.150 nan 0.000 0.479 101 V N 2.566 122.345 119.914 -0.225 0.000 2.407 101 V HA 0.395 4.515 4.120 0.001 0.000 0.278 101 V C -0.872 175.050 176.094 -0.285 0.000 1.037 101 V CA -0.103 62.136 62.300 -0.101 0.000 0.900 101 V CB 0.602 32.408 31.823 -0.029 0.000 0.983 101 V HN 0.679 nan 8.190 nan 0.000 0.459 102 F N 3.971 123.973 119.950 0.087 0.000 2.385 102 F HA 0.402 4.929 4.527 0.001 0.000 0.360 102 F C 0.412 176.202 175.800 -0.017 0.000 1.122 102 F CA -0.367 57.666 58.000 0.056 0.000 1.090 102 F CB 0.826 39.869 39.000 0.073 0.000 1.150 102 F HN 0.523 nan 8.300 nan 0.000 0.472 103 H N 5.496 124.578 119.070 0.021 0.000 2.673 103 H HA 0.228 4.785 4.556 0.001 0.000 0.293 103 H C 0.001 175.274 175.328 -0.091 0.000 1.065 103 H CA -0.489 55.539 56.048 -0.034 0.000 1.236 103 H CB 0.248 30.016 29.762 0.009 0.000 1.389 103 H HN 0.664 nan 8.280 nan 0.000 0.481 104 N N 2.614 121.239 118.700 -0.124 0.000 2.707 104 N HA -0.228 4.513 4.740 0.001 0.000 0.253 104 N C -0.584 174.927 175.510 0.002 0.000 0.998 104 N CA 1.163 54.182 53.050 -0.051 0.000 0.751 104 N CB -0.773 37.587 38.487 -0.211 0.000 0.920 104 N HN 0.561 nan 8.380 nan 0.000 0.539 105 S N -0.968 114.872 115.700 0.233 0.000 2.621 105 S HA 0.662 5.133 4.470 0.001 0.000 0.302 105 S C 0.469 175.518 174.600 0.748 0.000 1.093 105 S CA -0.561 57.940 58.200 0.502 0.000 1.017 105 S CB 1.683 65.150 63.200 0.445 0.000 1.077 105 S HN 0.254 nan 8.310 nan 0.000 0.517 106 V N 2.456 122.827 119.914 0.762 0.000 2.843 106 V HA 0.554 4.675 4.120 0.001 0.000 0.305 106 V C -0.325 176.002 176.094 0.388 0.000 1.065 106 V CA -0.350 62.285 62.300 0.557 0.000 1.116 106 V CB 0.637 32.720 31.823 0.433 0.000 0.968 106 V HN 0.696 nan 8.190 nan 0.000 0.487 107 L N 6.655 128.014 121.223 0.226 0.000 2.433 107 L HA 0.691 5.032 4.340 0.001 0.000 0.256 107 L C -2.516 174.410 176.870 0.094 0.000 1.063 107 L CA -1.870 52.981 54.840 0.018 0.000 0.922 107 L CB 1.037 43.063 42.059 -0.055 0.000 1.238 107 L HN 0.582 nan 8.230 nan 0.000 0.466 108 P HA 0.269 nan 4.420 nan 0.000 0.271 108 P C -1.234 176.091 177.300 0.042 0.000 1.233 108 P CA -0.018 63.144 63.100 0.103 0.000 0.789 108 P CB 0.609 32.345 31.700 0.061 0.000 0.951 109 D N -1.872 118.497 120.400 -0.052 0.000 2.758 109 D HA 0.328 4.968 4.640 0.001 0.000 0.262 109 D C 0.424 176.672 176.300 -0.087 0.000 1.113 109 D CA -0.451 53.252 54.000 -0.494 0.000 1.114 109 D CB -0.420 40.021 40.800 -0.598 0.000 1.363 109 D HN 0.339 nan 8.370 nan 0.000 0.617 110 T N -4.157 110.297 114.554 -0.167 0.000 3.054 110 T HA 0.219 4.569 4.350 0.001 0.000 0.255 110 T C 0.920 175.641 174.700 0.036 0.000 1.035 110 T CA 0.059 62.196 62.100 0.062 0.000 0.941 110 T CB 0.162 69.103 68.868 0.122 0.000 1.026 110 T HN 0.212 nan 8.240 nan 0.000 0.533 111 E N 0.708 120.824 120.200 -0.140 0.000 2.276 111 E HA 0.217 4.568 4.350 0.001 0.000 0.193 111 E C -0.143 176.174 176.600 -0.472 0.000 0.983 111 E CA 0.543 56.791 56.400 -0.253 0.000 0.861 111 E CB 0.227 29.674 29.700 -0.421 0.000 0.817 111 E HN 0.745 nan 8.360 nan 0.000 0.485 112 H N -1.964 116.769 119.070 -0.562 0.000 2.771 112 H HA 0.374 4.931 4.556 0.001 0.000 0.367 112 H C -0.038 174.486 175.328 -1.341 0.000 1.172 112 H CA -1.044 54.491 56.048 -0.855 0.000 1.186 112 H CB 0.813 29.938 29.762 -1.062 0.000 1.790 112 H HN 0.139 nan 8.280 nan 0.000 0.556 113 C N 0.801 119.470 119.300 -1.052 0.000 2.741 113 C HA 0.066 4.527 4.460 0.001 0.000 0.403 113 C C -1.200 173.484 174.990 -0.509 0.000 1.282 113 C CA -0.953 57.524 59.018 -0.902 0.000 2.053 113 C CB 0.326 27.926 27.740 -0.234 0.000 2.731 113 C HN 0.678 nan 8.230 nan 0.000 0.680 114 P HA -0.068 nan 4.420 nan 0.000 0.222 114 P C 1.648 178.901 177.300 -0.079 0.000 1.147 114 P CA 2.097 64.964 63.100 -0.389 0.000 0.790 114 P CB -0.134 31.195 31.700 -0.620 0.000 0.780 115 S N -2.729 112.942 115.700 -0.048 0.000 2.561 115 S HA -0.127 4.343 4.470 0.001 0.000 0.225 115 S C 1.825 176.468 174.600 0.073 0.000 0.977 115 S CA -0.033 58.178 58.200 0.019 0.000 0.926 115 S CB -1.437 61.772 63.200 0.015 0.000 0.769 115 S HN 0.050 nan 8.310 nan 0.000 0.533 116 Y N 2.543 122.810 120.300 -0.054 0.000 2.069 116 Y HA -0.208 4.342 4.550 0.001 0.000 0.278 116 Y C 2.355 178.295 175.900 0.066 0.000 1.175 116 Y CA 1.684 59.767 58.100 -0.029 0.000 1.134 116 Y CB -0.791 37.621 38.460 -0.079 0.000 0.965 116 Y HN 0.190 nan 8.280 nan 0.000 0.498 117 V N -1.016 118.979 119.914 0.136 0.000 2.626 117 V HA -0.236 3.885 4.120 0.001 0.000 0.252 117 V C 2.136 178.313 176.094 0.139 0.000 1.067 117 V CA 1.559 63.982 62.300 0.205 0.000 1.081 117 V CB -0.333 31.671 31.823 0.302 0.000 0.686 117 V HN 0.373 nan 8.190 nan 0.000 0.468 118 V N -0.327 119.619 119.914 0.052 0.000 2.488 118 V HA -0.135 3.985 4.120 0.001 0.000 0.246 118 V C 2.167 178.210 176.094 -0.085 0.000 1.046 118 V CA 1.714 64.007 62.300 -0.010 0.000 1.053 118 V CB -0.555 31.283 31.823 0.025 0.000 0.679 118 V HN 0.547 nan 8.190 nan 0.000 0.458 119 D N 0.416 120.756 120.400 -0.101 0.000 2.117 119 D HA -0.175 4.466 4.640 0.001 0.000 0.198 119 D C 2.132 178.295 176.300 -0.229 0.000 0.982 119 D CA 1.248 55.163 54.000 -0.142 0.000 0.828 119 D CB -0.098 40.626 40.800 -0.127 0.000 0.967 119 D HN 0.297 nan 8.370 nan 0.000 0.464 120 K N 0.732 120.933 120.400 -0.332 0.000 2.148 120 K HA -0.071 4.250 4.320 0.001 0.000 0.204 120 K C 1.880 178.268 176.600 -0.353 0.000 1.050 120 K CA 0.315 56.320 56.287 -0.470 0.000 0.942 120 K CB -0.402 31.559 32.500 -0.898 0.000 0.724 120 K HN 0.023 nan 8.250 nan 0.000 0.446 121 L N 0.126 121.110 121.223 -0.398 0.000 2.093 121 L HA -0.045 4.296 4.340 0.001 0.000 0.208 121 L C 1.732 178.436 176.870 -0.276 0.000 1.085 121 L CA 1.716 56.105 54.840 -0.751 0.000 0.755 121 L CB -0.464 41.041 42.059 -0.922 0.000 0.904 121 L HN 0.207 nan 8.230 nan 0.000 0.435 122 M N -0.726 118.800 119.600 -0.123 0.000 2.296 122 M HA -0.130 4.351 4.480 0.001 0.000 0.265 122 M C 2.101 178.384 176.300 -0.028 0.000 1.064 122 M CA 1.226 56.542 55.300 0.028 0.000 1.109 122 M CB -0.991 31.595 32.600 -0.025 0.000 1.396 122 M HN 0.395 nan 8.290 nan 0.000 0.430 123 E N -0.562 119.564 120.200 -0.123 0.000 2.072 123 E HA -0.092 4.259 4.350 0.001 0.000 0.190 123 E C 2.099 178.625 176.600 -0.122 0.000 0.982 123 E CA 0.934 57.256 56.400 -0.131 0.000 0.803 123 E CB 0.176 29.765 29.700 -0.185 0.000 0.755 123 E HN 0.246 nan 8.360 nan 0.000 0.453 124 V N 0.235 120.068 119.914 -0.134 0.000 2.591 124 V HA -0.102 4.019 4.120 0.001 0.000 0.249 124 V C 0.577 176.645 176.094 -0.043 0.000 1.053 124 V CA 0.973 63.221 62.300 -0.086 0.000 1.068 124 V CB -0.002 31.775 31.823 -0.076 0.000 0.689 124 V HN 0.121 nan 8.190 nan 0.000 0.462 125 F N 2.374 122.225 119.950 -0.166 0.000 2.550 125 F HA 0.459 4.987 4.527 0.001 0.000 0.348 125 F C -1.941 173.853 175.800 -0.009 0.000 1.219 125 F CA -2.010 55.887 58.000 -0.172 0.000 1.203 125 F CB 1.763 40.576 39.000 -0.311 0.000 1.436 125 F HN 0.015 nan 8.300 nan 0.000 0.541 126 P HA 0.060 nan 4.420 nan 0.000 0.245 126 P C -0.291 177.092 177.300 0.139 0.000 1.199 126 P CA 0.473 63.606 63.100 0.056 0.000 0.807 126 P CB 0.525 32.199 31.700 -0.043 0.000 1.002 127 D N -0.370 119.894 120.400 -0.228 0.000 2.427 127 D HA 0.178 4.819 4.640 0.001 0.000 0.226 127 D C -0.558 175.657 176.300 -0.141 0.000 1.076 127 D CA -0.520 53.413 54.000 -0.111 0.000 0.849 127 D CB 0.139 40.813 40.800 -0.209 0.000 1.052 127 D HN -0.138 nan 8.370 nan 0.000 0.515 128 W N 4.434 125.791 121.300 0.095 0.000 3.305 128 W HA 0.286 4.947 4.660 0.001 0.000 0.392 128 W C 1.263 177.888 176.519 0.177 0.000 1.121 128 W CA -0.453 57.038 57.345 0.244 0.000 1.909 128 W CB -0.298 29.331 29.460 0.281 0.000 1.065 128 W HN 0.432 nan 8.180 nan 0.000 0.714 129 K N 0.443 120.978 120.400 0.226 0.000 1.824 129 K HA -0.321 4.000 4.320 0.001 0.000 0.120 129 K C 0.762 177.457 176.600 0.159 0.000 1.268 129 K CA 2.140 58.520 56.287 0.154 0.000 0.420 129 K CB -1.330 31.250 32.500 0.133 0.000 0.586 129 K HN 0.175 nan 8.250 nan 0.000 0.907 130 D N 1.361 121.837 120.400 0.128 0.000 2.323 130 D HA 0.021 4.662 4.640 0.001 0.000 0.239 130 D C -0.178 176.152 176.300 0.051 0.000 1.129 130 D CA 0.326 54.375 54.000 0.082 0.000 0.865 130 D CB -0.521 40.310 40.800 0.052 0.000 0.913 130 D HN 0.232 nan 8.370 nan 0.000 0.517 131 T N 1.157 115.769 114.554 0.096 0.000 2.928 131 T HA 0.254 4.604 4.350 0.001 0.000 0.305 131 T C 0.670 175.221 174.700 -0.249 0.000 1.035 131 T CA 0.122 62.201 62.100 -0.034 0.000 1.145 131 T CB 0.854 69.786 68.868 0.107 0.000 0.963 131 T HN 0.402 nan 8.240 nan 0.000 0.545 132 T N 1.065 115.421 114.554 -0.330 0.000 2.944 132 T HA 0.697 5.047 4.350 0.001 0.000 0.284 132 T C -1.029 173.318 174.700 -0.587 0.000 1.010 132 T CA -0.774 61.147 62.100 -0.298 0.000 1.025 132 T CB 0.790 69.612 68.868 -0.077 0.000 1.079 132 T HN 0.471 nan 8.240 nan 0.000 0.516 133 Y N 0.274 120.607 120.300 0.055 0.000 2.576 133 Y HA 0.730 5.280 4.550 0.001 0.000 0.346 133 Y C -0.443 175.519 175.900 0.104 0.000 1.018 133 Y CA -1.434 56.645 58.100 -0.034 0.000 1.050 133 Y CB 2.022 40.406 38.460 -0.128 0.000 1.280 133 Y HN 0.913 nan 8.280 nan 0.000 0.474 134 F N -1.821 118.213 119.950 0.140 0.000 2.686 134 F HA 0.858 5.385 4.527 0.001 0.000 0.311 134 F C -0.985 174.877 175.800 0.104 0.000 1.128 134 F CA -1.254 56.806 58.000 0.099 0.000 0.946 134 F CB 1.302 40.348 39.000 0.076 0.000 1.336 134 F HN 0.397 nan 8.300 nan 0.000 0.457 135 T N -0.387 114.277 114.554 0.183 0.000 2.887 135 T HA 0.804 5.155 4.350 0.001 0.000 0.288 135 T C -1.339 173.533 174.700 0.287 0.000 1.021 135 T CA -0.661 61.469 62.100 0.051 0.000 1.000 135 T CB 1.894 70.755 68.868 -0.012 0.000 1.034 135 T HN 1.143 nan 8.240 nan 0.000 0.467 136 Y N -1.558 118.808 120.300 0.110 0.000 2.615 136 Y HA 0.790 5.340 4.550 0.001 0.000 0.341 136 Y C -0.853 175.101 175.900 0.090 0.000 1.089 136 Y CA -1.300 56.881 58.100 0.135 0.000 1.049 136 Y CB 0.998 39.578 38.460 0.200 0.000 1.296 136 Y HN 0.635 nan 8.280 nan 0.000 0.470 137 T N 3.166 117.865 114.554 0.243 0.000 2.797 137 T HA 0.464 4.815 4.350 0.001 0.000 0.279 137 T C -1.102 173.740 174.700 0.238 0.000 0.991 137 T CA -0.824 61.356 62.100 0.134 0.000 0.979 137 T CB 0.926 69.851 68.868 0.095 0.000 0.943 137 T HN 0.474 nan 8.240 nan 0.000 0.444 138 K N 2.466 122.977 120.400 0.184 0.000 2.535 138 K HA 0.267 4.588 4.320 0.001 0.000 0.250 138 K C -1.036 175.637 176.600 0.122 0.000 0.948 138 K CA -0.515 55.895 56.287 0.204 0.000 0.796 138 K CB 1.602 34.294 32.500 0.319 0.000 1.216 138 K HN 0.606 nan 8.250 nan 0.000 0.432 139 D N 2.374 122.832 120.400 0.096 0.000 2.701 139 D HA -0.195 4.446 4.640 0.001 0.000 0.235 139 D C 0.729 177.061 176.300 0.053 0.000 1.155 139 D CA 1.983 56.023 54.000 0.068 0.000 0.649 139 D CB -1.149 39.690 40.800 0.065 0.000 1.050 139 D HN 1.012 nan 8.370 nan 0.000 0.425 140 G N -0.942 107.889 108.800 0.052 0.000 2.175 140 G HA2 -0.410 3.550 3.960 0.001 0.000 0.265 140 G HA3 -0.410 3.550 3.960 0.001 0.000 0.265 140 G C 0.330 175.246 174.900 0.026 0.000 0.979 140 G CA 0.829 45.951 45.100 0.037 0.000 0.663 140 G HN 0.519 nan 8.290 nan 0.000 0.533 141 K N 0.501 120.917 120.400 0.027 0.000 2.185 141 K HA 0.454 4.774 4.320 0.001 0.000 0.269 141 K C -0.009 176.568 176.600 -0.038 0.000 0.987 141 K CA -0.571 55.717 56.287 0.002 0.000 0.865 141 K CB 1.538 34.048 32.500 0.016 0.000 1.090 141 K HN 0.264 nan 8.250 nan 0.000 0.450 142 E N 4.115 124.276 120.200 -0.064 0.000 2.223 142 E HA 0.159 4.510 4.350 0.001 0.000 0.282 142 E C -0.833 175.643 176.600 -0.207 0.000 1.046 142 E CA -0.269 56.060 56.400 -0.120 0.000 0.857 142 E CB 0.562 30.216 29.700 -0.077 0.000 1.055 142 E HN 0.409 nan 8.360 nan 0.000 0.409 143 I N 3.109 123.428 120.570 -0.419 0.000 2.562 143 I HA 0.197 4.368 4.170 0.001 0.000 0.301 143 I C -0.089 175.709 176.117 -0.531 0.000 1.003 143 I CA -0.717 60.278 61.300 -0.509 0.000 1.127 143 I CB 2.212 39.735 38.000 -0.796 0.000 1.304 143 I HN 0.389 nan 8.210 nan 0.000 0.446 144 T N 4.161 118.474 114.554 -0.403 0.000 2.743 144 T HA 0.407 4.758 4.350 0.001 0.000 0.292 144 T C 0.319 174.729 174.700 -0.484 0.000 0.972 144 T CA -0.559 61.307 62.100 -0.390 0.000 0.967 144 T CB 1.088 69.785 68.868 -0.284 0.000 0.926 144 T HN 0.788 nan 8.240 nan 0.000 0.459 145 G N 2.528 110.870 108.800 -0.763 0.000 2.504 145 G HA2 0.742 4.703 3.960 0.001 0.000 0.288 145 G HA3 0.742 4.703 3.960 0.001 0.000 0.288 145 G C -0.657 173.735 174.900 -0.847 0.000 1.182 145 G CA -0.837 43.660 45.100 -1.005 0.000 0.894 145 G HN 0.861 nan 8.290 nan 0.000 0.521 146 L N -2.165 118.826 121.223 -0.386 0.000 2.465 146 L HA 0.846 5.187 4.340 0.001 0.000 0.257 146 L C -0.986 175.891 176.870 0.013 0.000 0.988 146 L CA -1.253 53.443 54.840 -0.239 0.000 0.827 146 L CB 2.594 44.489 42.059 -0.274 0.000 1.397 146 L HN 0.450 nan 8.230 nan 0.000 0.410 147 K N 2.802 123.173 120.400 -0.048 0.000 2.579 147 K HA 0.524 4.844 4.320 0.001 0.000 0.250 147 K C -1.106 175.479 176.600 -0.025 0.000 0.952 147 K CA -0.673 55.627 56.287 0.021 0.000 0.857 147 K CB 1.641 34.159 32.500 0.030 0.000 1.123 147 K HN 0.747 nan 8.250 nan 0.000 0.433 148 L N 3.153 124.425 121.223 0.081 0.000 2.601 148 L HA 0.040 4.380 4.340 0.001 0.000 0.277 148 L C 1.134 178.094 176.870 0.152 0.000 1.219 148 L CA 0.063 55.006 54.840 0.172 0.000 0.915 148 L CB 0.172 42.398 42.059 0.279 0.000 1.160 148 L HN 0.738 nan 8.230 nan 0.000 0.494 149 G N 1.992 110.882 108.800 0.149 0.000 2.503 149 G HA2 0.190 4.151 3.960 0.001 0.000 0.257 149 G HA3 0.190 4.151 3.960 0.001 0.000 0.257 149 G C 0.510 175.595 174.900 0.309 0.000 1.214 149 G CA -0.521 44.641 45.100 0.103 0.000 0.839 149 G HN 0.490 nan 8.290 nan 0.000 0.559 150 F N 0.551 120.565 119.950 0.107 0.000 2.325 150 F HA -0.001 4.527 4.527 0.001 0.000 0.299 150 F C 2.912 178.835 175.800 0.204 0.000 1.090 150 F CA 1.209 59.305 58.000 0.159 0.000 1.392 150 F CB -0.886 38.183 39.000 0.114 0.000 1.053 150 F HN 0.368 nan 8.300 nan 0.000 0.521 151 T N 0.485 115.230 114.554 0.317 0.000 2.896 151 T HA -0.106 4.244 4.350 0.001 0.000 0.263 151 T C 2.145 176.946 174.700 0.170 0.000 1.050 151 T CA 0.689 62.905 62.100 0.194 0.000 1.140 151 T CB -0.540 68.410 68.868 0.137 0.000 0.877 151 T HN 0.123 nan 8.240 nan 0.000 0.457 152 L N 1.056 122.397 121.223 0.196 0.000 2.012 152 L HA -0.045 4.296 4.340 0.001 0.000 0.210 152 L C 2.044 179.037 176.870 0.206 0.000 1.073 152 L CA 1.449 56.396 54.840 0.178 0.000 0.748 152 L CB -0.676 41.506 42.059 0.204 0.000 0.891 152 L HN 0.101 nan 8.230 nan 0.000 0.431 153 L N -0.342 121.069 121.223 0.314 0.000 2.012 153 L HA -0.214 4.127 4.340 0.001 0.000 0.210 153 L C 2.804 179.875 176.870 0.335 0.000 1.073 153 L CA 1.706 56.802 54.840 0.427 0.000 0.748 153 L CB -1.478 40.858 42.059 0.461 0.000 0.891 153 L HN 0.373 nan 8.230 nan 0.000 0.431 154 R N 0.346 120.910 120.500 0.106 0.000 2.073 154 R HA -0.143 4.197 4.340 0.001 0.000 0.234 154 R C 2.188 178.426 176.300 -0.103 0.000 1.134 154 R CA 1.757 57.669 56.100 -0.314 0.000 0.952 154 R CB -0.383 29.612 30.300 -0.508 0.000 0.850 154 R HN 0.508 nan 8.270 nan 0.000 0.433 155 E N -1.014 119.178 120.200 -0.012 0.000 2.086 155 E HA -0.018 4.333 4.350 0.001 0.000 0.190 155 E C 1.523 178.137 176.600 0.024 0.000 0.975 155 E CA 1.300 57.704 56.400 0.006 0.000 0.813 155 E CB 0.024 29.740 29.700 0.026 0.000 0.768 155 E HN 0.431 nan 8.360 nan 0.000 0.457 156 N N -0.541 118.178 118.700 0.032 0.000 2.454 156 N HA 0.034 4.775 4.740 0.001 0.000 0.177 156 N C 1.193 176.655 175.510 -0.080 0.000 1.049 156 N CA 0.362 53.387 53.050 -0.041 0.000 0.887 156 N CB 0.374 38.790 38.487 -0.118 0.000 1.095 156 N HN -0.042 nan 8.380 nan 0.000 0.446 157 L N -1.267 119.975 121.223 0.032 0.000 2.362 157 L HA 0.190 4.531 4.340 0.001 0.000 0.204 157 L C 0.176 177.023 176.870 -0.037 0.000 1.060 157 L CA 0.941 55.804 54.840 0.040 0.000 0.827 157 L CB -0.063 42.110 42.059 0.189 0.000 1.027 157 L HN 0.138 nan 8.230 nan 0.000 0.474 158 Y N -0.679 119.680 120.300 0.097 0.000 2.751 158 Y HA 0.155 4.706 4.550 0.001 0.000 0.289 158 Y C 1.889 177.792 175.900 0.006 0.000 1.110 158 Y CA -0.331 57.819 58.100 0.085 0.000 1.251 158 Y CB -0.713 37.853 38.460 0.176 0.000 1.178 158 Y HN 0.021 nan 8.280 nan 0.000 0.540 159 T N 0.024 114.627 114.554 0.082 0.000 2.624 159 T HA -0.241 4.110 4.350 0.001 0.000 0.266 159 T C 1.362 176.072 174.700 0.016 0.000 1.050 159 T CA 1.582 63.698 62.100 0.026 0.000 1.163 159 T CB -0.151 68.726 68.868 0.015 0.000 0.861 159 T HN 0.154 nan 8.240 nan 0.000 0.443 160 L N 0.145 121.385 121.223 0.028 0.000 2.728 160 L HA 0.331 4.672 4.340 0.001 0.000 0.238 160 L C 0.459 177.356 176.870 0.045 0.000 1.143 160 L CA -0.320 54.533 54.840 0.023 0.000 0.937 160 L CB -0.484 41.580 42.059 0.007 0.000 1.225 160 L HN 0.338 nan 8.230 nan 0.000 0.507 161 C N -0.114 119.242 119.300 0.094 0.000 2.520 161 C HA 0.635 5.095 4.460 0.001 0.000 0.376 161 C C 1.494 176.556 174.990 0.119 0.000 1.268 161 C CA -1.086 58.016 59.018 0.139 0.000 2.414 161 C CB 0.293 28.210 27.740 0.295 0.000 2.521 161 C HN 0.565 nan 8.230 nan 0.000 0.618 162 G N 2.089 110.956 108.800 0.113 0.000 2.636 162 G HA2 0.305 4.265 3.960 0.001 0.000 0.246 162 G HA3 0.305 4.265 3.960 0.001 0.000 0.246 162 G C -1.007 173.959 174.900 0.110 0.000 1.216 162 G CA -0.444 44.709 45.100 0.087 0.000 0.854 162 G HN 0.612 nan 8.290 nan 0.000 0.572 163 P HA -0.139 nan 4.420 nan 0.000 0.218 163 P C 1.444 178.794 177.300 0.084 0.000 1.148 163 P CA 1.396 64.567 63.100 0.117 0.000 0.822 163 P CB 0.220 31.962 31.700 0.072 0.000 0.784 164 E N 0.480 120.706 120.200 0.045 0.000 2.152 164 E HA -0.173 4.178 4.350 0.001 0.000 0.192 164 E C 1.675 178.276 176.600 0.002 0.000 0.983 164 E CA 1.096 57.496 56.400 0.001 0.000 0.818 164 E CB -0.890 28.816 29.700 0.009 0.000 0.758 164 E HN 0.213 nan 8.360 nan 0.000 0.467 165 E N 0.522 120.772 120.200 0.083 0.000 2.046 165 E HA -0.130 4.220 4.350 0.001 0.000 0.190 165 E C 1.958 178.578 176.600 0.032 0.000 0.982 165 E CA 0.885 57.370 56.400 0.142 0.000 0.800 165 E CB -0.666 29.185 29.700 0.251 0.000 0.756 165 E HN 0.369 nan 8.360 nan 0.000 0.449 166 Y N 2.313 122.544 120.300 -0.114 0.000 2.165 166 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 166 Y C 2.267 177.950 175.900 -0.362 0.000 1.155 166 Y CA 2.025 59.935 58.100 -0.316 0.000 1.164 166 Y CB -0.222 38.138 38.460 -0.168 0.000 0.978 166 Y HN -0.010 nan 8.280 nan 0.000 0.513 167 E N 0.344 120.270 120.200 -0.456 0.000 2.058 167 E HA -0.213 4.137 4.350 0.001 0.000 0.194 167 E C 2.225 178.497 176.600 -0.546 0.000 0.997 167 E CA 1.958 58.041 56.400 -0.529 0.000 0.801 167 E CB -0.681 28.844 29.700 -0.291 0.000 0.746 167 E HN 0.596 nan 8.360 nan 0.000 0.450 168 L N -0.248 120.716 121.223 -0.432 0.000 2.043 168 L HA -0.257 4.084 4.340 0.001 0.000 0.212 168 L C 2.476 178.908 176.870 -0.730 0.000 1.075 168 L CA 1.379 55.897 54.840 -0.536 0.000 0.752 168 L CB -0.609 41.213 42.059 -0.394 0.000 0.891 168 L HN 0.228 nan 8.230 nan 0.000 0.432 169 A N -0.009 122.452 122.820 -0.598 0.000 1.883 169 A HA -0.252 4.069 4.320 0.001 0.000 0.217 169 A C 2.313 179.546 177.584 -0.586 0.000 1.186 169 A CA 1.934 53.661 52.037 -0.517 0.000 0.624 169 A CB -0.435 18.065 19.000 -0.834 0.000 0.822 169 A HN 0.327 nan 8.150 nan 0.000 0.444 170 K N -1.129 118.758 120.400 -0.856 0.000 2.103 170 K HA -0.119 4.202 4.320 0.001 0.000 0.207 170 K C 2.063 178.325 176.600 -0.564 0.000 1.048 170 K CA 1.887 57.567 56.287 -1.012 0.000 0.930 170 K CB -0.268 31.409 32.500 -1.371 0.000 0.716 170 K HN 0.533 nan 8.250 nan 0.000 0.444 171 M N -0.124 119.165 119.600 -0.518 0.000 2.236 171 M HA -0.062 4.419 4.480 0.001 0.000 0.266 171 M C 1.670 177.748 176.300 -0.370 0.000 1.070 171 M CA 1.322 56.393 55.300 -0.382 0.000 1.137 171 M CB 0.213 32.576 32.600 -0.394 0.000 1.378 171 M HN 0.068 nan 8.290 nan 0.000 0.426 172 L N -0.946 119.956 121.223 -0.535 0.000 2.638 172 L HA 0.136 4.476 4.340 0.001 0.000 0.232 172 L C 0.778 177.516 176.870 -0.220 0.000 1.099 172 L CA -0.267 54.240 54.840 -0.554 0.000 0.883 172 L CB -0.150 41.103 42.059 -1.342 0.000 1.136 172 L HN 0.205 nan 8.230 nan 0.000 0.492 173 T N -0.393 114.085 114.554 -0.126 0.000 2.916 173 T HA 0.340 4.691 4.350 0.001 0.000 0.303 173 T C 0.215 174.943 174.700 0.046 0.000 1.025 173 T CA -0.377 61.737 62.100 0.023 0.000 1.142 173 T CB 1.267 70.135 68.868 0.001 0.000 0.947 173 T HN 0.145 nan 8.240 nan 0.000 0.544 174 R N 1.104 121.654 120.500 0.083 0.000 2.923 174 R HA 0.462 4.803 4.340 0.001 0.000 0.252 174 R C -0.074 176.279 176.300 0.089 0.000 1.130 174 R CA -1.157 54.985 56.100 0.070 0.000 1.043 174 R CB 1.427 31.773 30.300 0.077 0.000 1.205 174 R HN 0.587 nan 8.270 nan 0.000 0.495 175 K N 0.301 120.747 120.400 0.076 0.000 2.448 175 K HA 0.176 4.496 4.320 0.001 0.000 0.278 175 K C 0.136 176.823 176.600 0.144 0.000 1.009 175 K CA 0.140 56.515 56.287 0.147 0.000 0.995 175 K CB 0.868 33.443 32.500 0.125 0.000 0.917 175 K HN 0.697 nan 8.250 nan 0.000 0.481 176 G N 0.145 109.013 108.800 0.114 0.000 3.176 176 G HA2 0.563 4.524 3.960 0.001 0.000 0.272 176 G HA3 0.563 4.524 3.960 0.001 0.000 0.272 176 G C -1.326 173.469 174.900 -0.174 0.000 1.349 176 G CA -0.436 44.653 45.100 -0.020 0.000 0.953 176 G HN 0.459 nan 8.290 nan 0.000 0.559 177 S N -1.825 113.620 115.700 -0.425 0.000 2.537 177 S HA 0.370 4.841 4.470 0.001 0.000 0.271 177 S C 0.243 174.458 174.600 -0.642 0.000 1.148 177 S CA -0.628 57.156 58.200 -0.694 0.000 0.868 177 S CB 1.399 63.843 63.200 -1.260 0.000 1.115 177 S HN 0.450 nan 8.310 nan 0.000 0.461 178 L N 2.951 123.969 121.223 -0.341 0.000 2.446 178 L HA 0.353 4.694 4.340 0.001 0.000 0.219 178 L C 0.006 177.046 176.870 0.283 0.000 1.116 178 L CA 0.263 55.147 54.840 0.073 0.000 0.844 178 L CB -0.351 41.747 42.059 0.064 0.000 0.970 178 L HN 0.886 nan 8.230 nan 0.000 0.457 179 F N -0.103 119.907 119.950 0.100 0.000 3.090 179 F HA -0.366 4.162 4.527 0.002 0.000 0.282 179 F C 1.757 177.615 175.800 0.096 0.000 0.923 179 F CA 0.857 58.916 58.000 0.099 0.000 0.977 179 F CB -2.144 36.973 39.000 0.194 0.000 0.954 179 F HN 0.228 nan 8.300 nan 0.000 0.695 180 Q N 1.172 121.052 119.800 0.132 0.000 2.061 180 Q HA -0.272 4.069 4.340 0.001 0.000 0.204 180 Q C 2.129 178.162 176.000 0.056 0.000 0.984 180 Q CA 2.266 58.114 55.803 0.075 0.000 0.846 180 Q CB -0.116 28.616 28.738 -0.010 0.000 0.902 180 Q HN 0.853 nan 8.270 nan 0.000 0.421 181 N N -0.678 118.041 118.700 0.031 0.000 2.289 181 N HA -0.143 4.598 4.740 0.001 0.000 0.184 181 N C 1.615 177.156 175.510 0.052 0.000 1.016 181 N CA 1.235 54.298 53.050 0.022 0.000 0.872 181 N CB -0.198 38.283 38.487 -0.010 0.000 0.973 181 N HN 0.278 nan 8.380 nan 0.000 0.433 182 I N 0.257 120.888 120.570 0.101 0.000 2.584 182 I HA -0.089 4.082 4.170 0.001 0.000 0.255 182 I C 2.154 178.327 176.117 0.093 0.000 1.145 182 I CA 0.446 61.807 61.300 0.102 0.000 1.462 182 I CB -0.197 37.890 38.000 0.145 0.000 1.102 182 I HN 0.183 nan 8.210 nan 0.000 0.433 183 L N 1.028 122.322 121.223 0.118 0.000 2.042 183 L HA -0.228 4.112 4.340 0.001 0.000 0.210 183 L C 2.924 179.800 176.870 0.010 0.000 1.076 183 L CA 1.468 56.348 54.840 0.067 0.000 0.749 183 L CB -0.552 41.548 42.059 0.069 0.000 0.893 183 L HN 0.259 nan 8.230 nan 0.000 0.432 184 A N 0.171 123.006 122.820 0.026 0.000 1.865 184 A HA -0.245 4.076 4.320 0.001 0.000 0.217 184 A C 2.204 179.809 177.584 0.034 0.000 1.191 184 A CA 1.827 53.876 52.037 0.020 0.000 0.623 184 A CB -0.369 18.646 19.000 0.026 0.000 0.826 184 A HN 0.345 nan 8.150 nan 0.000 0.444 185 K N -0.730 119.693 120.400 0.038 0.000 2.486 185 K HA 0.017 4.337 4.320 0.001 0.000 0.194 185 K C 0.989 177.613 176.600 0.040 0.000 1.033 185 K CA -0.140 56.172 56.287 0.043 0.000 1.004 185 K CB 0.011 32.531 32.500 0.033 0.000 0.798 185 K HN 0.362 nan 8.250 nan 0.000 0.495 186 R N 2.623 123.138 120.500 0.024 0.000 2.537 186 R HA 0.049 4.390 4.340 0.001 0.000 0.280 186 R C -2.345 173.965 176.300 0.016 0.000 1.058 186 R CA -1.511 54.591 56.100 0.004 0.000 1.057 186 R CB 0.309 30.588 30.300 -0.035 0.000 0.973 186 R HN -0.118 nan 8.270 nan 0.000 0.438 187 P HA -0.094 nan 4.420 nan 0.000 0.266 187 P C -0.535 176.786 177.300 0.036 0.000 1.193 187 P CA 0.330 63.454 63.100 0.040 0.000 0.770 187 P CB 0.195 31.893 31.700 -0.003 0.000 0.836 188 F N 1.341 121.155 119.950 -0.227 0.000 2.553 188 F HA 0.113 4.640 4.527 0.001 0.000 0.356 188 F C 1.247 176.905 175.800 -0.237 0.000 1.142 188 F CA -0.202 57.614 58.000 -0.305 0.000 1.322 188 F CB -0.866 38.038 39.000 -0.160 0.000 1.126 188 F HN 0.147 nan 8.300 nan 0.000 0.599 189 F N 0.303 120.348 119.950 0.159 0.000 2.518 189 F HA 0.205 4.733 4.527 0.001 0.000 0.359 189 F C 1.069 176.987 175.800 0.196 0.000 1.118 189 F CA -0.850 57.231 58.000 0.134 0.000 1.287 189 F CB -0.252 38.776 39.000 0.047 0.000 1.132 189 F HN 0.399 nan 8.300 nan 0.000 0.587 190 T N -0.369 114.402 114.554 0.362 0.000 2.899 190 T HA 0.290 4.641 4.350 0.001 0.000 0.284 190 T C 0.960 175.797 174.700 0.228 0.000 1.004 190 T CA -0.885 61.355 62.100 0.233 0.000 1.043 190 T CB 1.209 70.170 68.868 0.155 0.000 1.013 190 T HN 0.635 nan 8.240 nan 0.000 0.518 191 K N 0.307 120.798 120.400 0.151 0.000 2.148 191 K HA -0.036 4.285 4.320 0.001 0.000 0.204 191 K C 2.101 178.752 176.600 0.084 0.000 1.050 191 K CA 0.937 57.292 56.287 0.113 0.000 0.942 191 K CB 0.088 32.636 32.500 0.079 0.000 0.724 191 K HN 0.603 nan 8.250 nan 0.000 0.446 192 E N -0.080 120.168 120.200 0.079 0.000 2.318 192 E HA -0.018 4.332 4.350 0.001 0.000 0.193 192 E C 1.676 178.316 176.600 0.066 0.000 0.998 192 E CA 0.455 56.889 56.400 0.057 0.000 0.859 192 E CB 0.436 30.161 29.700 0.042 0.000 0.812 192 E HN 0.363 nan 8.360 nan 0.000 0.492 193 G N 0.201 109.062 108.800 0.102 0.000 2.558 193 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 193 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 193 G C 1.295 176.290 174.900 0.158 0.000 1.567 193 G CA 0.293 45.465 45.100 0.121 0.000 0.950 193 G HN 0.217 nan 8.290 nan 0.000 0.517 194 Y N 2.051 122.411 120.300 0.100 0.000 2.128 194 Y HA -0.078 4.473 4.550 0.001 0.000 0.284 194 Y C 2.745 178.733 175.900 0.147 0.000 1.154 194 Y CA 1.872 60.033 58.100 0.101 0.000 1.149 194 Y CB -0.711 37.790 38.460 0.068 0.000 0.976 194 Y HN 0.167 nan 8.280 nan 0.000 0.505 195 G N -1.049 107.744 108.800 -0.012 0.000 2.450 195 G HA2 -0.316 3.645 3.960 0.001 0.000 0.220 195 G HA3 -0.316 3.645 3.960 0.001 0.000 0.220 195 G C 1.768 176.630 174.900 -0.064 0.000 1.130 195 G CA 1.397 46.474 45.100 -0.038 0.000 0.760 195 G HN 0.556 nan 8.290 nan 0.000 0.557 196 S N -0.653 115.031 115.700 -0.027 0.000 2.527 196 S HA 0.241 4.711 4.470 0.001 0.000 0.222 196 S C 0.907 175.488 174.600 -0.033 0.000 0.985 196 S CA -0.483 57.706 58.200 -0.019 0.000 0.921 196 S CB -0.041 63.166 63.200 0.012 0.000 0.772 196 S HN 0.058 nan 8.310 nan 0.000 0.529 197 I N 2.683 123.222 120.570 -0.053 0.000 2.648 197 I HA 0.216 4.387 4.170 0.001 0.000 0.284 197 I C 0.321 176.396 176.117 -0.070 0.000 1.153 197 I CA -0.027 61.252 61.300 -0.035 0.000 1.426 197 I CB 0.503 38.513 38.000 0.017 0.000 1.381 197 I HN -0.008 nan 8.210 nan 0.000 0.571 198 K N 6.608 126.956 120.400 -0.087 0.000 2.412 198 K HA 0.159 4.480 4.320 0.001 0.000 0.281 198 K C -0.751 175.771 176.600 -0.131 0.000 1.027 198 K CA 0.207 56.395 56.287 -0.165 0.000 0.989 198 K CB 0.313 32.593 32.500 -0.368 0.000 0.935 198 K HN 0.243 nan 8.250 nan 0.000 0.475 199 K N 4.029 124.397 120.400 -0.055 0.000 2.413 199 K HA 0.382 4.703 4.320 0.001 0.000 0.257 199 K C -0.620 176.076 176.600 0.160 0.000 0.946 199 K CA -0.760 55.627 56.287 0.167 0.000 0.823 199 K CB 1.600 34.211 32.500 0.184 0.000 1.109 199 K HN 0.319 nan 8.250 nan 0.000 0.427 200 I N 2.671 123.399 120.570 0.263 0.000 2.339 200 I HA 0.217 4.387 4.170 0.001 0.000 0.290 200 I C -0.665 175.740 176.117 0.481 0.000 0.994 200 I CA -0.789 60.700 61.300 0.314 0.000 1.191 200 I CB 0.796 38.958 38.000 0.271 0.000 1.343 200 I HN 0.442 nan 8.210 nan 0.000 0.458 201 Y N 6.707 127.197 120.300 0.315 0.000 2.331 201 Y HA 0.670 5.220 4.550 0.001 0.000 0.338 201 Y C -0.743 175.402 175.900 0.409 0.000 0.976 201 Y CA -0.622 57.676 58.100 0.330 0.000 1.137 201 Y CB 1.118 39.666 38.460 0.147 0.000 1.172 201 Y HN 0.291 nan 8.280 nan 0.000 0.478 202 V N 7.470 127.503 119.914 0.198 0.000 2.459 202 V HA 0.466 4.587 4.120 0.001 0.000 0.295 202 V C -0.854 175.323 176.094 0.138 0.000 1.029 202 V CA -0.676 61.754 62.300 0.217 0.000 0.874 202 V CB 1.047 32.907 31.823 0.061 0.000 0.985 202 V HN 0.831 nan 8.190 nan 0.000 0.438 203 W N 2.766 124.047 121.300 -0.031 0.000 3.066 203 W HA 0.666 5.327 4.660 0.001 0.000 0.330 203 W C -1.514 175.014 176.519 0.015 0.000 1.253 203 W CA -0.898 56.427 57.345 -0.033 0.000 1.187 203 W CB 1.362 30.910 29.460 0.146 0.000 1.434 203 W HN 0.566 nan 8.180 nan 0.000 0.572 204 T N 0.963 115.432 114.554 -0.141 0.000 2.863 204 T HA 0.250 4.600 4.350 0.001 0.000 0.285 204 T C 0.561 175.103 174.700 -0.263 0.000 1.009 204 T CA 0.050 61.931 62.100 -0.366 0.000 0.989 204 T CB 1.155 69.913 68.868 -0.184 0.000 1.004 204 T HN 0.430 nan 8.240 nan 0.000 0.455 205 D N 2.694 122.822 120.400 -0.454 0.000 2.371 205 D HA -0.062 4.578 4.640 0.001 0.000 0.221 205 D C 1.270 177.596 176.300 0.044 0.000 0.986 205 D CA 0.673 54.631 54.000 -0.069 0.000 0.899 205 D CB 0.169 40.918 40.800 -0.085 0.000 0.902 205 D HN 0.442 nan 8.370 nan 0.000 0.530 206 Q N 0.167 119.961 119.800 -0.010 0.000 2.444 206 Q HA 0.004 4.344 4.340 0.001 0.000 0.206 206 Q C 0.043 176.073 176.000 0.050 0.000 0.948 206 Q CA 0.200 56.013 55.803 0.016 0.000 0.946 206 Q CB -0.088 28.637 28.738 -0.021 0.000 1.027 206 Q HN 0.419 nan 8.270 nan 0.000 0.513 207 D N 1.863 122.323 120.400 0.099 0.000 2.434 207 D HA -0.061 4.580 4.640 0.001 0.000 0.252 207 D C 0.520 176.877 176.300 0.096 0.000 1.185 207 D CA 0.279 54.354 54.000 0.125 0.000 0.886 207 D CB 0.811 41.753 40.800 0.237 0.000 1.148 207 D HN -0.011 nan 8.370 nan 0.000 0.483 208 E N 3.283 123.496 120.200 0.022 0.000 2.476 208 E HA 0.030 4.381 4.350 0.001 0.000 0.191 208 E C 0.966 177.478 176.600 -0.147 0.000 1.064 208 E CA 0.257 56.653 56.400 -0.006 0.000 0.866 208 E CB 0.499 30.198 29.700 -0.001 0.000 0.952 208 E HN 0.614 nan 8.360 nan 0.000 0.492 209 I N -2.031 118.339 120.570 -0.333 0.000 3.873 209 I HA 0.040 4.211 4.170 0.001 0.000 0.284 209 I C 0.466 176.379 176.117 -0.340 0.000 1.186 209 I CA 0.059 60.852 61.300 -0.845 0.000 1.362 209 I CB 0.123 37.503 38.000 -1.033 0.000 1.432 209 I HN -0.181 nan 8.210 nan 0.000 0.454 210 F N 4.621 124.389 119.950 -0.304 0.000 2.626 210 F HA 0.384 4.912 4.527 0.001 0.000 0.353 210 F C 0.417 176.349 175.800 0.220 0.000 1.230 210 F CA -1.184 56.846 58.000 0.049 0.000 1.298 210 F CB -0.865 38.299 39.000 0.273 0.000 1.670 210 F HN -0.104 nan 8.300 nan 0.000 0.633 211 L N 3.365 124.767 121.223 0.298 0.000 2.499 211 L HA -0.002 4.338 4.340 0.001 0.000 0.281 211 L C -0.890 176.190 176.870 0.351 0.000 1.234 211 L CA -1.361 53.652 54.840 0.288 0.000 0.839 211 L CB 0.131 42.325 42.059 0.226 0.000 1.104 211 L HN 0.176 nan 8.230 nan 0.000 0.500 212 P HA -0.214 nan 4.420 nan 0.000 0.216 212 P C 1.314 178.738 177.300 0.206 0.000 1.150 212 P CA 1.172 64.497 63.100 0.374 0.000 0.843 212 P CB 0.152 32.081 31.700 0.380 0.000 0.787 213 E N -1.523 118.791 120.200 0.190 0.000 2.085 213 E HA -0.223 4.128 4.350 0.001 0.000 0.194 213 E C 1.803 178.503 176.600 0.166 0.000 0.994 213 E CA 0.959 57.446 56.400 0.145 0.000 0.801 213 E CB -0.478 29.292 29.700 0.117 0.000 0.743 213 E HN 0.141 nan 8.360 nan 0.000 0.453 214 F N 1.582 121.561 119.950 0.048 0.000 2.113 214 F HA -0.128 4.400 4.527 0.001 0.000 0.297 214 F C 2.302 178.180 175.800 0.131 0.000 1.103 214 F CA 1.523 59.544 58.000 0.035 0.000 1.248 214 F CB -0.265 38.702 39.000 -0.055 0.000 0.999 214 F HN -0.010 nan 8.300 nan 0.000 0.475 215 Q N 0.203 119.966 119.800 -0.061 0.000 2.079 215 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 215 Q C 2.372 178.051 176.000 -0.535 0.000 0.974 215 Q CA 1.807 57.455 55.803 -0.258 0.000 0.840 215 Q CB -0.364 28.331 28.738 -0.072 0.000 0.898 215 Q HN 0.464 nan 8.270 nan 0.000 0.430 216 L N -0.977 119.992 121.223 -0.423 0.000 2.217 216 L HA -0.144 4.196 4.340 0.001 0.000 0.211 216 L C 2.132 178.856 176.870 -0.244 0.000 1.107 216 L CA 0.755 55.375 54.840 -0.366 0.000 0.783 216 L CB -0.354 41.611 42.059 -0.157 0.000 0.919 216 L HN 0.346 nan 8.230 nan 0.000 0.442 217 W N 0.830 121.934 121.300 -0.326 0.000 2.381 217 W HA -0.193 4.468 4.660 0.001 0.000 0.301 217 W C 2.517 178.830 176.519 -0.342 0.000 1.205 217 W CA 1.351 58.531 57.345 -0.276 0.000 1.285 217 W CB -0.046 29.273 29.460 -0.234 0.000 1.133 217 W HN 0.086 nan 8.180 nan 0.000 0.521 218 Q N 0.137 119.682 119.800 -0.425 0.000 2.084 218 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 218 Q C 2.272 177.910 176.000 -0.603 0.000 0.978 218 Q CA 2.039 57.494 55.803 -0.580 0.000 0.844 218 Q CB -0.500 27.957 28.738 -0.469 0.000 0.898 218 Q HN 0.413 nan 8.270 nan 0.000 0.426 219 I N 0.765 120.928 120.570 -0.678 0.000 2.208 219 I HA -0.290 3.880 4.170 0.001 0.000 0.245 219 I C 2.463 178.317 176.117 -0.438 0.000 1.097 219 I CA 1.334 62.251 61.300 -0.640 0.000 1.363 219 I CB -0.164 37.445 38.000 -0.652 0.000 1.051 219 I HN 0.231 nan 8.210 nan 0.000 0.413 220 E N 1.369 121.318 120.200 -0.418 0.000 2.107 220 E HA -0.240 4.110 4.350 0.001 0.000 0.191 220 E C 1.763 178.149 176.600 -0.357 0.000 0.982 220 E CA 1.604 57.804 56.400 -0.333 0.000 0.809 220 E CB -0.311 29.216 29.700 -0.288 0.000 0.756 220 E HN 0.371 nan 8.360 nan 0.000 0.459 221 N N -1.145 117.235 118.700 -0.533 0.000 2.166 221 N HA -0.181 4.560 4.740 0.001 0.000 0.186 221 N C -0.533 174.893 175.510 -0.140 0.000 1.019 221 N CA 1.038 53.823 53.050 -0.442 0.000 0.856 221 N CB -0.002 38.009 38.487 -0.793 0.000 0.993 221 N HN 0.227 nan 8.380 nan 0.000 0.426 222 Y N 0.356 120.467 120.300 -0.316 0.000 2.359 222 Y HA 0.373 4.924 4.550 0.001 0.000 0.336 222 Y C -1.316 174.436 175.900 -0.246 0.000 1.098 222 Y CA -1.335 56.635 58.100 -0.216 0.000 1.272 222 Y CB 0.187 38.551 38.460 -0.160 0.000 1.112 222 Y HN -0.239 nan 8.280 nan 0.000 0.481 223 K N 6.778 126.989 120.400 -0.315 0.000 2.466 223 K HA 0.156 4.476 4.320 0.001 0.000 0.278 223 K C -2.443 173.910 176.600 -0.412 0.000 1.048 223 K CA -0.997 55.091 56.287 -0.332 0.000 1.088 223 K CB -0.099 32.257 32.500 -0.240 0.000 0.884 223 K HN 0.393 nan 8.250 nan 0.000 0.478 224 P HA 0.092 nan 4.420 nan 0.000 0.272 224 P C -0.291 176.921 177.300 -0.146 0.000 1.230 224 P CA -0.343 62.627 63.100 -0.218 0.000 0.788 224 P CB 0.760 32.409 31.700 -0.085 0.000 0.949 225 D N -0.288 120.059 120.400 -0.089 0.000 2.144 225 D HA -0.064 4.576 4.640 0.001 0.000 0.200 225 D C 0.479 176.795 176.300 0.026 0.000 0.978 225 D CA 1.507 55.491 54.000 -0.026 0.000 0.833 225 D CB 0.141 40.945 40.800 0.007 0.000 0.961 225 D HN 0.180 nan 8.370 nan 0.000 0.470 226 K N 0.220 120.655 120.400 0.058 0.000 2.464 226 K HA 0.487 4.808 4.320 0.001 0.000 0.253 226 K C -1.595 175.038 176.600 0.056 0.000 0.933 226 K CA -0.659 55.646 56.287 0.030 0.000 0.801 226 K CB 3.209 35.778 32.500 0.114 0.000 1.271 226 K HN -0.218 nan 8.250 nan 0.000 0.430 227 V N 3.578 123.473 119.914 -0.031 0.000 2.540 227 V HA 0.462 4.582 4.120 0.001 0.000 0.302 227 V C -1.412 174.703 176.094 0.035 0.000 1.035 227 V CA -0.805 61.583 62.300 0.146 0.000 0.873 227 V CB 1.415 33.320 31.823 0.136 0.000 0.992 227 V HN 0.603 nan 8.190 nan 0.000 0.428 228 Y N 2.942 123.421 120.300 0.299 0.000 2.376 228 Y HA 0.547 5.097 4.550 0.001 0.000 0.340 228 Y C 0.074 176.073 175.900 0.165 0.000 0.965 228 Y CA -0.740 57.474 58.100 0.190 0.000 1.078 228 Y CB 1.963 40.499 38.460 0.128 0.000 1.193 228 Y HN 0.486 nan 8.280 nan 0.000 0.452 229 K N 3.207 123.701 120.400 0.158 0.000 2.339 229 K HA 0.632 4.952 4.320 0.001 0.000 0.264 229 K C -1.562 174.948 176.600 -0.151 0.000 0.986 229 K CA -0.573 55.591 56.287 -0.206 0.000 0.866 229 K CB 0.991 33.315 32.500 -0.294 0.000 1.103 229 K HN 0.537 nan 8.250 nan 0.000 0.441 230 V N 4.430 124.221 119.914 -0.205 0.000 2.461 230 V HA 0.124 4.245 4.120 0.001 0.000 0.275 230 V C 0.112 176.094 176.094 -0.187 0.000 1.047 230 V CA -0.631 61.581 62.300 -0.147 0.000 0.955 230 V CB 1.117 32.857 31.823 -0.138 0.000 0.988 230 V HN 0.763 nan 8.190 nan 0.000 0.471 231 E N 3.441 123.566 120.200 -0.126 0.000 2.316 231 E HA 0.494 4.844 4.350 0.001 0.000 0.275 231 E C 0.778 177.324 176.600 -0.090 0.000 1.029 231 E CA 1.058 57.391 56.400 -0.112 0.000 0.871 231 E CB 1.112 30.769 29.700 -0.071 0.000 1.022 231 E HN 1.026 nan 8.360 nan 0.000 0.418 232 G N 2.024 110.773 108.800 -0.085 0.000 2.584 232 G HA2 0.121 4.081 3.960 0.001 0.000 0.229 232 G HA3 0.121 4.081 3.960 0.001 0.000 0.229 232 G C 0.401 175.259 174.900 -0.070 0.000 1.320 232 G CA -0.223 44.840 45.100 -0.062 0.000 0.891 232 G HN 1.207 nan 8.290 nan 0.000 0.573 233 G N -1.052 107.717 108.800 -0.053 0.000 2.698 233 G HA2 0.451 4.411 3.960 0.001 0.000 0.233 233 G HA3 0.451 4.411 3.960 0.001 0.000 0.233 233 G C -0.186 174.686 174.900 -0.046 0.000 1.352 233 G CA 1.014 46.080 45.100 -0.057 0.000 0.879 233 G HN 2.902 nan 8.290 nan 0.000 0.567 234 D N -3.811 116.557 120.400 -0.052 0.000 3.009 234 D HA 0.473 5.114 4.640 0.001 0.000 0.318 234 D C 0.882 177.159 176.300 -0.039 0.000 1.273 234 D CA 0.201 54.185 54.000 -0.027 0.000 1.001 234 D CB -0.131 40.660 40.800 -0.016 0.000 1.411 234 D HN 0.565 nan 8.370 nan 0.000 0.577 235 H N -0.316 118.667 119.070 -0.144 0.000 2.352 235 H HA 0.069 4.625 4.556 0.001 0.000 0.299 235 H C 0.031 175.213 175.328 -0.244 0.000 1.097 235 H CA 1.477 57.401 56.048 -0.207 0.000 1.311 235 H CB 0.194 29.807 29.762 -0.248 0.000 1.377 235 H HN -0.017 nan 8.280 nan 0.000 0.504 236 K N 1.632 121.821 120.400 -0.350 0.000 2.222 236 K HA 0.079 4.400 4.320 0.001 0.000 0.243 236 K C 1.036 177.522 176.600 -0.189 0.000 1.160 236 K CA -0.009 56.046 56.287 -0.387 0.000 1.090 236 K CB -0.166 32.034 32.500 -0.500 0.000 1.694 236 K HN 0.390 nan 8.250 nan 0.000 0.361 237 L N 1.017 122.165 121.223 -0.125 0.000 2.191 237 L HA -0.227 4.114 4.340 0.001 0.000 0.212 237 L C 2.453 179.346 176.870 0.038 0.000 1.103 237 L CA 1.104 55.890 54.840 -0.090 0.000 0.769 237 L CB -0.148 41.751 42.059 -0.268 0.000 0.908 237 L HN 0.475 nan 8.230 nan 0.000 0.438 238 Q N 0.374 120.245 119.800 0.120 0.000 2.436 238 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 238 Q C 1.718 177.684 176.000 -0.058 0.000 0.965 238 Q CA 1.387 57.211 55.803 0.035 0.000 0.910 238 Q CB -0.044 28.630 28.738 -0.107 0.000 0.980 238 Q HN 0.558 nan 8.270 nan 0.000 0.491 239 L N 0.572 121.746 121.223 -0.082 0.000 2.362 239 L HA 0.071 4.412 4.340 0.001 0.000 0.204 239 L C 2.217 179.072 176.870 -0.026 0.000 1.060 239 L CA 1.274 56.081 54.840 -0.054 0.000 0.827 239 L CB -0.236 41.818 42.059 -0.008 0.000 1.027 239 L HN 0.211 nan 8.230 nan 0.000 0.474 240 T N -3.789 110.745 114.554 -0.033 0.000 3.057 240 T HA 0.092 4.443 4.350 0.001 0.000 0.254 240 T C 1.136 175.819 174.700 -0.028 0.000 1.094 240 T CA 0.300 62.386 62.100 -0.022 0.000 1.088 240 T CB 0.213 69.064 68.868 -0.028 0.000 0.934 240 T HN -0.046 nan 8.240 nan 0.000 0.497 241 K N 1.220 121.600 120.400 -0.034 0.000 3.165 241 K HA 0.284 4.605 4.320 0.001 0.000 0.206 241 K C 0.772 177.358 176.600 -0.024 0.000 1.123 241 K CA -0.047 56.219 56.287 -0.035 0.000 0.978 241 K CB 0.573 33.040 32.500 -0.056 0.000 0.749 241 K HN 0.221 nan 8.250 nan 0.000 0.454 242 T N 0.663 115.206 114.554 -0.019 0.000 2.665 242 T HA -0.194 4.157 4.350 0.001 0.000 0.268 242 T C 1.810 176.499 174.700 -0.019 0.000 1.035 242 T CA 1.368 63.460 62.100 -0.014 0.000 1.151 242 T CB 0.164 69.017 68.868 -0.025 0.000 0.862 242 T HN 0.333 nan 8.240 nan 0.000 0.438 243 K N 0.953 121.341 120.400 -0.020 0.000 2.057 243 K HA -0.178 4.143 4.320 0.001 0.000 0.207 243 K C 2.125 178.710 176.600 -0.025 0.000 1.049 243 K CA 1.568 57.844 56.287 -0.018 0.000 0.931 243 K CB -0.066 32.427 32.500 -0.011 0.000 0.714 243 K HN 0.255 nan 8.250 nan 0.000 0.440 244 E N 0.750 120.932 120.200 -0.031 0.000 2.106 244 E HA -0.125 4.225 4.350 0.001 0.000 0.192 244 E C 1.921 178.481 176.600 -0.066 0.000 0.984 244 E CA 0.973 57.348 56.400 -0.042 0.000 0.806 244 E CB 0.000 29.674 29.700 -0.043 0.000 0.750 244 E HN 0.278 nan 8.360 nan 0.000 0.458 245 I N 0.589 121.125 120.570 -0.057 0.000 2.286 245 I HA -0.129 4.041 4.170 0.001 0.000 0.245 245 I C 2.213 178.266 176.117 -0.108 0.000 1.104 245 I CA 1.096 62.357 61.300 -0.066 0.000 1.397 245 I CB -1.348 36.668 38.000 0.025 0.000 1.072 245 I HN 0.057 nan 8.210 nan 0.000 0.417 246 A N 0.752 123.520 122.820 -0.087 0.000 1.908 246 A HA -0.218 4.103 4.320 0.001 0.000 0.218 246 A C 2.230 179.775 177.584 -0.065 0.000 1.181 246 A CA 1.624 53.603 52.037 -0.097 0.000 0.627 246 A CB -0.628 18.346 19.000 -0.043 0.000 0.818 246 A HN 0.477 nan 8.150 nan 0.000 0.445 247 E N -0.365 119.808 120.200 -0.045 0.000 2.058 247 E HA -0.185 4.166 4.350 0.001 0.000 0.194 247 E C 1.922 178.482 176.600 -0.066 0.000 0.997 247 E CA 1.342 57.727 56.400 -0.025 0.000 0.801 247 E CB -0.340 29.349 29.700 -0.018 0.000 0.746 247 E HN 0.702 nan 8.360 nan 0.000 0.450 248 I N 1.016 121.489 120.570 -0.162 0.000 2.179 248 I HA -0.292 3.879 4.170 0.001 0.000 0.242 248 I C 2.336 178.319 176.117 -0.222 0.000 1.088 248 I CA 1.089 62.184 61.300 -0.342 0.000 1.357 248 I CB -0.164 37.522 38.000 -0.524 0.000 1.051 248 I HN 0.113 nan 8.210 nan 0.000 0.409 249 L N -0.082 121.033 121.223 -0.180 0.000 2.201 249 L HA -0.206 4.134 4.340 0.001 0.000 0.212 249 L C 2.567 179.470 176.870 0.055 0.000 1.105 249 L CA 0.780 55.529 54.840 -0.151 0.000 0.775 249 L CB -0.480 41.262 42.059 -0.529 0.000 0.913 249 L HN 0.285 nan 8.230 nan 0.000 0.440 250 Q N 0.875 120.718 119.800 0.071 0.000 2.046 250 Q HA -0.259 4.082 4.340 0.001 0.000 0.200 250 Q C 2.013 178.109 176.000 0.160 0.000 0.975 250 Q CA 1.931 57.856 55.803 0.203 0.000 0.836 250 Q CB -0.122 28.735 28.738 0.199 0.000 0.896 250 Q HN 0.442 nan 8.270 nan 0.000 0.428 251 E N -1.167 119.095 120.200 0.102 0.000 2.110 251 E HA -0.143 4.208 4.350 0.001 0.000 0.193 251 E C 1.779 178.478 176.600 0.165 0.000 0.988 251 E CA 1.289 57.759 56.400 0.117 0.000 0.804 251 E CB 0.071 29.837 29.700 0.110 0.000 0.745 251 E HN 0.273 nan 8.360 nan 0.000 0.458 252 V N 0.919 120.950 119.914 0.195 0.000 2.358 252 V HA -0.249 3.871 4.120 0.001 0.000 0.246 252 V C 2.379 178.643 176.094 0.283 0.000 1.047 252 V CA 1.708 64.200 62.300 0.320 0.000 1.035 252 V CB -0.683 31.307 31.823 0.278 0.000 0.658 252 V HN 0.441 nan 8.190 nan 0.000 0.452 253 A N -0.025 122.914 122.820 0.199 0.000 1.902 253 A HA -0.257 4.064 4.320 0.001 0.000 0.217 253 A C 1.951 179.580 177.584 0.076 0.000 1.181 253 A CA 2.068 54.156 52.037 0.085 0.000 0.623 253 A CB -0.613 18.422 19.000 0.058 0.000 0.818 253 A HN 0.536 nan 8.150 nan 0.000 0.443 254 D N -0.885 119.566 120.400 0.086 0.000 2.219 254 D HA -0.052 4.588 4.640 0.001 0.000 0.205 254 D C 1.706 177.990 176.300 -0.027 0.000 0.970 254 D CA 1.717 55.735 54.000 0.029 0.000 0.851 254 D CB -0.274 40.548 40.800 0.037 0.000 0.943 254 D HN 0.450 nan 8.370 nan 0.000 0.488 255 T N -1.018 113.503 114.554 -0.055 0.000 3.039 255 T HA 0.044 4.395 4.350 0.001 0.000 0.250 255 T C 0.154 174.597 174.700 -0.429 0.000 1.052 255 T CA 0.321 62.254 62.100 -0.278 0.000 1.125 255 T CB 0.301 68.924 68.868 -0.407 0.000 0.908 255 T HN 0.024 nan 8.240 nan 0.000 0.473 256 Y N 2.338 122.654 120.300 0.026 0.000 2.429 256 Y HA 0.573 5.123 4.550 0.001 0.000 0.342 256 Y C 0.117 176.011 175.900 -0.009 0.000 1.004 256 Y CA -1.506 56.602 58.100 0.014 0.000 1.075 256 Y CB 1.379 39.855 38.460 0.026 0.000 1.214 256 Y HN 0.224 nan 8.280 nan 0.000 0.455 257 N N 0.000 118.782 118.700 0.137 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.090 53.050 0.067 0.000 0.885 257 N CB 0.000 38.503 38.487 0.026 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667