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 2nq2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKALSVENL GFYYQAXXXX FQQLNFDLNK GDILAVLGQN GCGKSTLLDL DATA SEQUENCE LLGIHRPIQG KIEVYQSIGF VPQFFSSPFA YSVLDIVLMG RSTHINTFAK DATA SEQUENCE PKSHDYQVAM QALDYLNLTH LAKREFTSLS GGQRQLILIA RAIASECKLI DATA SEQUENCE LLDEPTSALD LANQDIVLSL LIDLAQSQNM TVVFTTHQPN QVVAIANKTL DATA SEQUENCE LLNKQNFKFG ETRNILTSEN LTALFHLPMF EQQAQYKESF FTHFVPLYKT DATA SEQUENCE LL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 N N 0.734 119.406 118.700 -0.047 0.000 2.299 2 N HA 0.238 4.983 4.740 0.007 0.000 0.187 2 N C -0.675 174.842 175.510 0.013 0.000 1.099 2 N CA 0.367 53.411 53.050 -0.010 0.000 0.867 2 N CB 0.582 39.070 38.487 0.001 0.000 0.974 2 N HN 0.542 nan 8.380 nan 0.000 0.477 3 K N -0.275 120.118 120.400 -0.013 0.000 2.218 3 K HA 0.344 4.668 4.320 0.007 0.000 0.276 3 K C 0.202 176.925 176.600 0.205 0.000 1.022 3 K CA 0.021 56.352 56.287 0.073 0.000 0.946 3 K CB 1.435 33.950 32.500 0.026 0.000 1.000 3 K HN 0.089 nan 8.250 nan 0.000 0.468 4 A N 3.226 126.193 122.820 0.245 0.000 2.055 4 A HA 0.184 4.509 4.320 0.007 0.000 0.205 4 A C -0.017 177.656 177.584 0.149 0.000 1.235 4 A CA 0.412 52.573 52.037 0.207 0.000 0.822 4 A CB 0.019 19.085 19.000 0.110 0.000 0.903 4 A HN 0.582 nan 8.150 nan 0.000 0.473 5 L N -3.709 117.569 121.223 0.091 0.000 2.869 5 L HA 0.746 5.090 4.340 0.007 0.000 0.265 5 L C -1.075 175.705 176.870 -0.151 0.000 1.011 5 L CA -0.130 54.579 54.840 -0.219 0.000 0.913 5 L CB 1.514 43.446 42.059 -0.211 0.000 1.490 5 L HN 0.306 nan 8.230 nan 0.000 0.410 6 S N 0.103 115.616 115.700 -0.312 0.000 2.533 6 S HA 0.860 5.334 4.470 0.007 0.000 0.271 6 S C -0.900 173.423 174.600 -0.461 0.000 1.143 6 S CA -0.137 57.872 58.200 -0.317 0.000 0.891 6 S CB 1.384 64.535 63.200 -0.082 0.000 1.105 6 S HN 2.154 nan 8.310 nan 0.000 0.468 7 V N -0.649 118.871 119.914 -0.655 0.000 2.656 7 V HA 0.836 4.961 4.120 0.007 0.000 0.307 7 V C -0.740 175.114 176.094 -0.401 0.000 1.051 7 V CA -0.468 61.477 62.300 -0.591 0.000 0.893 7 V CB 1.542 32.834 31.823 -0.884 0.000 0.999 7 V HN 1.146 nan 8.190 nan 0.000 0.426 8 E N 4.428 124.484 120.200 -0.241 0.000 2.199 8 E HA 0.337 4.692 4.350 0.007 0.000 0.265 8 E C 0.329 176.879 176.600 -0.082 0.000 0.882 8 E CA -0.471 55.846 56.400 -0.137 0.000 0.759 8 E CB 1.318 30.962 29.700 -0.093 0.000 1.148 8 E HN 1.047 nan 8.360 nan 0.000 0.412 9 N N 3.646 122.324 118.700 -0.036 0.000 2.693 9 N HA -0.239 4.505 4.740 0.007 0.000 0.250 9 N C -0.459 175.064 175.510 0.022 0.000 1.033 9 N CA -0.165 52.896 53.050 0.018 0.000 0.747 9 N CB -0.489 38.014 38.487 0.026 0.000 0.964 9 N HN 0.341 nan 8.380 nan 0.000 0.540 10 L N 1.011 122.224 121.223 -0.016 0.000 2.499 10 L HA 0.373 4.718 4.340 0.007 0.000 0.273 10 L C 0.709 177.674 176.870 0.157 0.000 1.195 10 L CA 0.880 55.733 54.840 0.021 0.000 0.882 10 L CB 0.676 42.694 42.059 -0.068 0.000 1.133 10 L HN 0.184 nan 8.230 nan 0.000 0.483 11 G N 4.451 113.365 108.800 0.189 0.000 2.701 11 G HA2 0.610 4.574 3.960 0.007 0.000 0.300 11 G HA3 0.610 4.574 3.960 0.007 0.000 0.300 11 G C -1.982 173.038 174.900 0.200 0.000 1.410 11 G CA -0.382 44.859 45.100 0.236 0.000 1.014 11 G HN 0.590 nan 8.290 nan 0.000 0.509 12 F N 2.003 121.901 119.950 -0.086 0.000 2.678 12 F HA 0.735 5.248 4.527 -0.024 0.000 0.308 12 F C -2.011 173.600 175.800 -0.314 0.000 1.118 12 F CA -1.193 56.624 58.000 -0.304 0.000 0.959 12 F CB 1.860 40.728 39.000 -0.220 0.000 1.305 12 F HN 0.779 nan 8.300 nan 0.000 0.443 13 Y N 2.411 121.961 120.300 -1.249 0.000 2.552 13 Y HA 0.501 5.041 4.550 -0.017 0.000 0.337 13 Y C -1.119 174.086 175.900 -1.157 0.000 1.094 13 Y CA -1.645 55.971 58.100 -0.806 0.000 1.028 13 Y CB 0.295 38.518 38.460 -0.395 0.000 1.321 13 Y HN 0.607 nan 8.280 nan 0.000 0.456 14 Y N 0.704 120.858 120.300 -0.244 0.000 2.269 14 Y HA 0.036 4.612 4.550 0.044 0.000 0.294 14 Y C 2.272 178.158 175.900 -0.023 0.000 1.120 14 Y CA 2.197 60.221 58.100 -0.127 0.000 1.159 14 Y CB 0.387 38.878 38.460 0.052 0.000 1.024 14 Y HN 0.831 nan 8.280 nan 0.000 0.532 15 Q N -1.161 118.742 119.800 0.172 0.000 2.563 15 Q HA 0.314 4.658 4.340 0.007 0.000 0.236 15 Q C 0.989 176.894 176.000 -0.158 0.000 0.792 15 Q CA 0.407 56.236 55.803 0.043 0.000 0.960 15 Q CB 0.355 29.109 28.738 0.026 0.000 1.304 15 Q HN 0.208 nan 8.270 nan 0.000 0.566 22 Q N 0.257 120.368 119.800 0.519 0.000 2.479 22 Q HA 0.448 4.792 4.340 0.007 0.000 0.276 22 Q C -1.457 174.775 176.000 0.386 0.000 0.989 22 Q CA -0.763 55.255 55.803 0.358 0.000 0.864 22 Q CB 2.145 31.029 28.738 0.245 0.000 1.444 22 Q HN 0.758 nan 8.270 nan 0.000 0.388 23 Q N 0.165 120.122 119.800 0.262 0.000 2.475 23 Q HA -0.191 4.154 4.340 0.007 0.000 0.280 23 Q C -1.188 174.998 176.000 0.310 0.000 1.234 23 Q CA 0.724 56.672 55.803 0.242 0.000 0.873 23 Q CB -1.250 27.627 28.738 0.232 0.000 1.256 23 Q HN 0.565 nan 8.270 nan 0.000 0.475 24 L N 0.970 122.253 121.223 0.100 0.000 2.319 24 L HA 0.371 4.716 4.340 0.007 0.000 0.280 24 L C -0.244 176.563 176.870 -0.105 0.000 1.099 24 L CA -0.122 54.572 54.840 -0.243 0.000 0.828 24 L CB 0.599 42.301 42.059 -0.594 0.000 1.150 24 L HN 0.292 nan 8.230 nan 0.000 0.442 25 N N 5.182 123.880 118.700 -0.003 0.000 2.260 25 N HA 0.754 5.498 4.740 0.007 0.000 0.293 25 N C -1.439 174.058 175.510 -0.021 0.000 1.058 25 N CA -0.395 52.630 53.050 -0.041 0.000 0.824 25 N CB 1.933 40.441 38.487 0.035 0.000 1.551 25 N HN 0.443 nan 8.380 nan 0.000 0.475 26 F N -1.402 118.289 119.950 -0.432 0.000 2.793 26 F HA 0.569 5.098 4.527 0.004 0.000 0.316 26 F C -2.181 173.299 175.800 -0.533 0.000 1.147 26 F CA -1.233 56.271 58.000 -0.827 0.000 0.930 26 F CB 1.020 38.874 39.000 -1.911 0.000 1.277 26 F HN 0.410 nan 8.300 nan 0.000 0.443 27 D N 1.266 121.497 120.400 -0.282 0.000 2.661 27 D HA 0.714 5.358 4.640 0.007 0.000 0.228 27 D C -1.704 174.669 176.300 0.121 0.000 1.183 27 D CA -0.558 53.372 54.000 -0.118 0.000 0.844 27 D CB 2.310 43.087 40.800 -0.039 0.000 1.555 27 D HN 0.814 nan 8.370 nan 0.000 0.453 28 L N 0.528 121.822 121.223 0.118 0.000 2.341 28 L HA 0.538 4.882 4.340 0.007 0.000 0.267 28 L C -0.300 176.654 176.870 0.139 0.000 1.009 28 L CA -0.974 53.973 54.840 0.177 0.000 0.819 28 L CB 1.945 44.109 42.059 0.176 0.000 1.323 28 L HN 0.414 nan 8.230 nan 0.000 0.425 29 N N 0.605 119.382 118.700 0.128 0.000 2.472 29 N HA 0.342 5.087 4.740 0.007 0.000 0.289 29 N C -1.077 174.485 175.510 0.086 0.000 1.156 29 N CA -0.998 52.109 53.050 0.096 0.000 0.940 29 N CB 1.389 39.924 38.487 0.079 0.000 1.200 29 N HN 0.424 nan 8.380 nan 0.000 0.511 30 K N 0.514 120.956 120.400 0.069 0.000 2.485 30 K HA 0.056 4.380 4.320 0.007 0.000 0.277 30 K C 0.932 177.562 176.600 0.050 0.000 0.990 30 K CA 0.629 56.950 56.287 0.058 0.000 0.994 30 K CB 0.263 32.788 32.500 0.043 0.000 0.906 30 K HN 0.905 nan 8.250 nan 0.000 0.488 31 G N 1.982 110.810 108.800 0.047 0.000 2.176 31 G HA2 -0.217 3.748 3.960 0.007 0.000 0.253 31 G HA3 -0.217 3.748 3.960 0.007 0.000 0.253 31 G C -0.179 174.751 174.900 0.050 0.000 0.979 31 G CA 0.061 45.185 45.100 0.040 0.000 0.641 31 G HN 0.644 nan 8.290 nan 0.000 0.530 32 D N 0.029 120.469 120.400 0.068 0.000 2.339 32 D HA 0.569 5.213 4.640 0.007 0.000 0.245 32 D C 0.753 177.108 176.300 0.091 0.000 1.115 32 D CA 0.100 54.149 54.000 0.082 0.000 0.917 32 D CB 0.860 41.726 40.800 0.110 0.000 1.192 32 D HN 0.273 nan 8.370 nan 0.000 0.428 33 I N 2.218 122.847 120.570 0.099 0.000 2.382 33 I HA 0.203 4.377 4.170 0.007 0.000 0.285 33 I C -0.513 175.697 176.117 0.156 0.000 1.007 33 I CA -0.571 60.810 61.300 0.136 0.000 1.142 33 I CB 1.450 39.526 38.000 0.127 0.000 1.289 33 I HN 0.052 nan 8.210 nan 0.000 0.453 34 L N 6.344 127.668 121.223 0.167 0.000 2.282 34 L HA 0.745 5.089 4.340 0.007 0.000 0.288 34 L C -0.265 176.585 176.870 -0.034 0.000 1.033 34 L CA -0.362 54.530 54.840 0.087 0.000 0.807 34 L CB 1.561 43.677 42.059 0.094 0.000 1.209 34 L HN 0.686 nan 8.230 nan 0.000 0.423 35 A N 5.239 127.930 122.820 -0.215 0.000 2.303 35 A HA 0.592 4.916 4.320 0.007 0.000 0.320 35 A C -0.774 176.548 177.584 -0.438 0.000 1.192 35 A CA -0.472 51.169 52.037 -0.660 0.000 0.821 35 A CB 1.381 20.005 19.000 -0.627 0.000 1.188 35 A HN 0.463 nan 8.150 nan 0.000 0.492 36 V N 4.698 124.341 119.914 -0.451 0.000 2.320 36 V HA 0.201 4.325 4.120 0.007 0.000 0.265 36 V C 0.141 176.084 176.094 -0.252 0.000 1.048 36 V CA -0.200 61.923 62.300 -0.295 0.000 0.865 36 V CB 0.555 32.241 31.823 -0.228 0.000 1.043 36 V HN 0.791 nan 8.190 nan 0.000 0.474 37 L N 4.932 126.029 121.223 -0.210 0.000 2.290 37 L HA 0.833 5.177 4.340 0.007 0.000 0.284 37 L C 0.587 177.404 176.870 -0.089 0.000 1.078 37 L CA 0.409 55.165 54.840 -0.140 0.000 0.815 37 L CB 1.172 43.139 42.059 -0.154 0.000 1.162 37 L HN 0.812 nan 8.230 nan 0.000 0.435 38 G N 3.840 112.650 108.800 0.016 0.000 2.451 38 G HA2 0.255 4.220 3.960 0.007 0.000 0.292 38 G HA3 0.255 4.220 3.960 0.007 0.000 0.292 38 G C -1.974 173.038 174.900 0.187 0.000 1.427 38 G CA -0.662 44.469 45.100 0.052 0.000 0.792 38 G HN 0.470 nan 8.290 nan 0.000 0.498 39 Q N -0.272 119.637 119.800 0.181 0.000 2.215 39 Q HA 0.370 4.714 4.340 0.007 0.000 0.256 39 Q C 0.066 176.137 176.000 0.118 0.000 0.972 39 Q CA -0.972 54.940 55.803 0.180 0.000 0.889 39 Q CB 1.863 30.725 28.738 0.206 0.000 1.281 39 Q HN 0.616 nan 8.270 nan 0.000 0.456 40 N N -0.004 118.742 118.700 0.076 0.000 2.225 40 N HA -0.071 4.674 4.740 0.007 0.000 0.257 40 N C 0.740 176.296 175.510 0.077 0.000 1.252 40 N CA 1.832 54.923 53.050 0.069 0.000 0.833 40 N CB 0.124 38.633 38.487 0.036 0.000 1.068 40 N HN 0.814 nan 8.380 nan 0.000 0.468 41 G N 2.130 110.979 108.800 0.080 0.000 2.168 41 G HA2 -0.285 3.680 3.960 0.007 0.000 0.257 41 G HA3 -0.285 3.680 3.960 0.007 0.000 0.257 41 G C 0.562 175.521 174.900 0.098 0.000 0.997 41 G CA 0.401 45.547 45.100 0.076 0.000 0.708 41 G HN 0.704 nan 8.290 nan 0.000 0.520 42 C N 0.073 119.445 119.300 0.119 0.000 2.668 42 C HA 0.655 5.119 4.460 0.007 0.000 0.301 42 C C 2.092 177.195 174.990 0.189 0.000 1.351 42 C CA 0.444 59.545 59.018 0.140 0.000 1.757 42 C CB -1.008 26.808 27.740 0.127 0.000 2.179 42 C HN 1.822 nan 8.230 nan 0.000 0.586 43 G N 2.195 111.124 108.800 0.215 0.000 2.561 43 G HA2 -0.270 3.694 3.960 0.007 0.000 0.203 43 G HA3 -0.270 3.694 3.960 0.007 0.000 0.203 43 G C 1.233 176.316 174.900 0.306 0.000 1.101 43 G CA 0.298 45.605 45.100 0.346 0.000 0.711 43 G HN 0.467 nan 8.290 nan 0.000 0.511 44 K N 0.946 121.448 120.400 0.170 0.000 2.127 44 K HA -0.101 4.223 4.320 0.007 0.000 0.208 44 K C 2.319 178.980 176.600 0.102 0.000 1.047 44 K CA 2.440 58.779 56.287 0.087 0.000 0.927 44 K CB -0.529 31.996 32.500 0.041 0.000 0.716 44 K HN 0.539 nan 8.250 nan 0.000 0.450 45 S N 0.279 116.056 115.700 0.130 0.000 2.355 45 S HA -0.107 4.367 4.470 0.007 0.000 0.222 45 S C 1.896 176.573 174.600 0.128 0.000 1.031 45 S CA 1.722 59.997 58.200 0.126 0.000 0.993 45 S CB -0.561 62.714 63.200 0.125 0.000 0.859 45 S HN 0.528 nan 8.310 nan 0.000 0.453 46 T N 2.773 117.442 114.554 0.192 0.000 2.833 46 T HA 0.022 4.376 4.350 0.007 0.000 0.269 46 T C 1.686 176.433 174.700 0.078 0.000 1.054 46 T CA 0.969 63.181 62.100 0.187 0.000 1.135 46 T CB -0.348 68.724 68.868 0.341 0.000 0.869 46 T HN 0.288 nan 8.240 nan 0.000 0.466 47 L N 0.569 121.880 121.223 0.147 0.000 2.012 47 L HA -0.071 4.273 4.340 0.007 0.000 0.210 47 L C 2.327 179.177 176.870 -0.033 0.000 1.073 47 L CA 1.493 56.351 54.840 0.030 0.000 0.748 47 L CB -0.373 41.645 42.059 -0.068 0.000 0.891 47 L HN 0.328 nan 8.230 nan 0.000 0.431 48 L N -0.498 120.723 121.223 -0.003 0.000 2.083 48 L HA -0.276 4.069 4.340 0.007 0.000 0.209 48 L C 2.097 178.897 176.870 -0.117 0.000 1.083 48 L CA 1.512 56.346 54.840 -0.010 0.000 0.752 48 L CB -0.672 41.440 42.059 0.088 0.000 0.899 48 L HN 0.307 nan 8.230 nan 0.000 0.433 49 D N 0.069 120.378 120.400 -0.151 0.000 2.149 49 D HA -0.174 4.470 4.640 0.007 0.000 0.198 49 D C 2.340 178.473 176.300 -0.278 0.000 0.990 49 D CA 1.089 54.926 54.000 -0.271 0.000 0.839 49 D CB -0.114 40.512 40.800 -0.289 0.000 0.948 49 D HN 0.232 nan 8.370 nan 0.000 0.460 50 L N -0.129 120.952 121.223 -0.236 0.000 2.072 50 L HA -0.063 4.281 4.340 0.007 0.000 0.205 50 L C 2.273 179.039 176.870 -0.172 0.000 1.079 50 L CA 0.573 55.280 54.840 -0.222 0.000 0.752 50 L CB -0.281 41.650 42.059 -0.214 0.000 0.906 50 L HN 0.087 nan 8.230 nan 0.000 0.436 51 L N -0.555 120.582 121.223 -0.143 0.000 2.201 51 L HA -0.192 4.153 4.340 0.007 0.000 0.212 51 L C 2.325 179.118 176.870 -0.130 0.000 1.105 51 L CA 0.953 55.719 54.840 -0.124 0.000 0.775 51 L CB -0.257 41.761 42.059 -0.068 0.000 0.913 51 L HN 0.301 nan 8.230 nan 0.000 0.440 52 L N -0.805 120.323 121.223 -0.159 0.000 2.341 52 L HA 0.080 4.424 4.340 0.007 0.000 0.214 52 L C 1.511 178.283 176.870 -0.165 0.000 1.115 52 L CA 0.780 55.516 54.840 -0.173 0.000 0.820 52 L CB -0.217 41.679 42.059 -0.273 0.000 0.944 52 L HN 0.472 nan 8.230 nan 0.000 0.452 53 G N -0.342 108.356 108.800 -0.170 0.000 2.144 53 G HA2 -0.261 3.704 3.960 0.007 0.000 0.218 53 G HA3 -0.261 3.704 3.960 0.007 0.000 0.218 53 G C 0.752 175.567 174.900 -0.142 0.000 0.988 53 G CA 0.200 45.217 45.100 -0.139 0.000 0.659 53 G HN 0.284 nan 8.290 nan 0.000 0.522 54 I N -0.120 120.317 120.570 -0.222 0.000 2.493 54 I HA 0.032 4.206 4.170 0.007 0.000 0.254 54 I C 1.247 177.252 176.117 -0.186 0.000 1.160 54 I CA 1.143 62.279 61.300 -0.273 0.000 1.445 54 I CB -0.112 37.614 38.000 -0.458 0.000 1.086 54 I HN 0.390 nan 8.210 nan 0.000 0.433 55 H N -0.606 118.376 119.070 -0.145 0.000 2.768 55 H HA 0.400 4.960 4.556 0.006 0.000 0.371 55 H C -0.305 174.958 175.328 -0.110 0.000 1.151 55 H CA -1.044 54.929 56.048 -0.126 0.000 1.165 55 H CB 1.702 31.329 29.762 -0.225 0.000 1.722 55 H HN -0.068 nan 8.280 nan 0.000 0.543 56 R N 2.948 123.503 120.500 0.093 0.000 2.340 56 R HA 0.214 4.558 4.340 0.007 0.000 0.300 56 R C -2.623 173.720 176.300 0.072 0.000 1.069 56 R CA -1.564 54.557 56.100 0.034 0.000 0.984 56 R CB 0.467 30.772 30.300 0.009 0.000 1.003 56 R HN 0.382 nan 8.270 nan 0.000 0.459 57 P HA 0.019 nan 4.420 nan 0.000 0.268 57 P C 0.235 177.549 177.300 0.023 0.000 1.205 57 P CA -0.141 63.008 63.100 0.082 0.000 0.771 57 P CB 0.578 32.286 31.700 0.013 0.000 0.858 58 I N 0.864 121.419 120.570 -0.026 0.000 2.406 58 I HA -0.065 4.109 4.170 0.007 0.000 0.249 58 I C 1.003 177.073 176.117 -0.078 0.000 1.122 58 I CA 1.466 62.652 61.300 -0.191 0.000 1.431 58 I CB -0.377 37.292 38.000 -0.553 0.000 1.087 58 I HN 0.401 nan 8.210 nan 0.000 0.424 59 Q N -1.126 118.663 119.800 -0.018 0.000 2.421 59 Q HA 0.547 4.892 4.340 0.007 0.000 0.280 59 Q C 0.032 176.043 176.000 0.018 0.000 1.085 59 Q CA -0.277 55.532 55.803 0.010 0.000 0.807 59 Q CB 2.566 31.326 28.738 0.037 0.000 1.405 59 Q HN 0.260 nan 8.270 nan 0.000 0.419 60 G N 1.624 110.426 108.800 0.003 0.000 2.632 60 G HA2 -0.237 3.727 3.960 0.007 0.000 0.224 60 G HA3 -0.237 3.727 3.960 0.007 0.000 0.224 60 G C -1.120 173.756 174.900 -0.039 0.000 1.341 60 G CA -0.006 45.084 45.100 -0.017 0.000 0.880 60 G HN 0.807 nan 8.290 nan 0.000 0.566 61 K N -1.767 118.591 120.400 -0.071 0.000 2.597 61 K HA 0.759 5.083 4.320 0.007 0.000 0.282 61 K C -1.232 175.280 176.600 -0.147 0.000 0.975 61 K CA -1.176 55.056 56.287 -0.091 0.000 0.867 61 K CB 1.597 34.053 32.500 -0.073 0.000 1.465 61 K HN 0.780 nan 8.250 nan 0.000 0.417 62 I N 1.268 121.741 120.570 -0.162 0.000 2.498 62 I HA 0.318 4.492 4.170 0.007 0.000 0.290 62 I C -0.938 175.035 176.117 -0.240 0.000 1.032 62 I CA -0.701 60.461 61.300 -0.229 0.000 1.073 62 I CB 2.207 40.073 38.000 -0.222 0.000 1.251 62 I HN 0.624 nan 8.210 nan 0.000 0.426 63 E N 5.104 125.107 120.200 -0.329 0.000 2.199 63 E HA 0.535 4.890 4.350 0.007 0.000 0.265 63 E C -1.391 174.769 176.600 -0.733 0.000 0.882 63 E CA -0.665 55.465 56.400 -0.450 0.000 0.759 63 E CB 2.992 32.462 29.700 -0.383 0.000 1.148 63 E HN 0.236 nan 8.360 nan 0.000 0.412 64 V N 4.201 123.743 119.914 -0.620 0.000 2.409 64 V HA 0.187 4.312 4.120 0.007 0.000 0.291 64 V C -0.582 175.227 176.094 -0.475 0.000 1.020 64 V CA -0.513 61.471 62.300 -0.526 0.000 0.848 64 V CB 0.717 32.389 31.823 -0.253 0.000 0.990 64 V HN 0.763 nan 8.190 nan 0.000 0.430 65 Y N 2.577 122.854 120.300 -0.038 0.000 2.607 65 Y HA 0.448 5.004 4.550 0.010 0.000 0.266 65 Y C 0.858 176.747 175.900 -0.019 0.000 1.178 65 Y CA -0.366 57.717 58.100 -0.028 0.000 1.226 65 Y CB 0.537 38.981 38.460 -0.027 0.000 1.144 65 Y HN 0.558 nan 8.280 nan 0.000 0.528 66 Q N 0.084 119.923 119.800 0.064 0.000 2.462 66 Q HA 0.334 4.678 4.340 0.007 0.000 0.285 66 Q C -0.707 175.300 176.000 0.013 0.000 1.035 66 Q CA -1.059 54.772 55.803 0.047 0.000 0.799 66 Q CB 2.333 31.101 28.738 0.050 0.000 1.452 66 Q HN 0.221 nan 8.270 nan 0.000 0.404 67 S N 0.841 116.551 115.700 0.016 0.000 2.537 67 S HA 0.343 4.817 4.470 0.007 0.000 0.286 67 S C 0.063 174.668 174.600 0.007 0.000 1.299 67 S CA -0.261 57.942 58.200 0.006 0.000 1.067 67 S CB 0.111 63.320 63.200 0.014 0.000 0.864 67 S HN 0.427 nan 8.310 nan 0.000 0.494 68 I N 2.422 122.993 120.570 0.001 0.000 2.437 68 I HA 0.589 4.763 4.170 0.007 0.000 0.298 68 I C 0.859 176.997 176.117 0.035 0.000 0.984 68 I CA -0.556 60.754 61.300 0.016 0.000 1.214 68 I CB 1.739 39.741 38.000 0.003 0.000 1.365 68 I HN 0.859 nan 8.210 nan 0.000 0.469 69 G N 4.884 113.719 108.800 0.059 0.000 2.524 69 G HA2 0.632 4.596 3.960 0.007 0.000 0.310 69 G HA3 0.632 4.596 3.960 0.007 0.000 0.310 69 G C -1.827 173.161 174.900 0.146 0.000 1.279 69 G CA -0.371 44.773 45.100 0.073 0.000 0.974 69 G HN 0.430 nan 8.290 nan 0.000 0.484 70 F N 2.003 121.942 119.950 -0.018 0.000 2.551 70 F HA 0.660 5.193 4.527 0.010 0.000 0.316 70 F C -0.872 174.925 175.800 -0.006 0.000 1.089 70 F CA -0.861 57.132 58.000 -0.011 0.000 0.915 70 F CB 2.402 41.392 39.000 -0.017 0.000 1.186 70 F HN 0.351 nan 8.300 nan 0.000 0.456 71 V N 7.204 126.522 119.914 -0.994 0.000 2.349 71 V HA 0.381 4.505 4.120 0.007 0.000 0.284 71 V C -2.206 173.234 176.094 -1.091 0.000 1.014 71 V CA -1.608 60.237 62.300 -0.758 0.000 0.826 71 V CB 1.035 32.637 31.823 -0.369 0.000 1.009 71 V HN 0.596 nan 8.190 nan 0.000 0.431 72 P HA 0.149 nan 4.420 nan 0.000 0.274 72 P C 0.320 177.489 177.300 -0.219 0.000 1.246 72 P CA -0.220 62.691 63.100 -0.315 0.000 0.795 72 P CB 1.557 33.329 31.700 0.120 0.000 1.006 73 Q N -0.314 119.359 119.800 -0.211 0.000 2.119 73 Q HA -0.038 4.306 4.340 0.007 0.000 0.201 73 Q C -0.349 175.233 176.000 -0.697 0.000 0.972 73 Q CA 1.388 56.885 55.803 -0.510 0.000 0.847 73 Q CB -0.015 28.315 28.738 -0.679 0.000 0.903 73 Q HN 0.416 nan 8.270 nan 0.000 0.433 74 F N -1.654 118.369 119.950 0.122 0.000 2.629 74 F HA 0.411 4.940 4.527 0.003 0.000 0.316 74 F C -1.045 174.893 175.800 0.231 0.000 1.081 74 F CA -1.357 56.746 58.000 0.172 0.000 0.954 74 F CB 1.440 40.511 39.000 0.118 0.000 1.337 74 F HN -0.117 nan 8.300 nan 0.000 0.474 75 F N 1.286 121.470 119.950 0.390 0.000 2.577 75 F HA 0.673 5.205 4.527 0.008 0.000 0.344 75 F C -0.980 174.966 175.800 0.245 0.000 1.145 75 F CA -0.447 57.684 58.000 0.220 0.000 0.996 75 F CB 1.201 40.220 39.000 0.031 0.000 1.248 75 F HN 0.265 nan 8.300 nan 0.000 0.447 76 S N 3.914 119.298 115.700 -0.527 0.000 2.449 76 S HA 0.694 5.168 4.470 0.007 0.000 0.310 76 S C -0.813 173.420 174.600 -0.611 0.000 1.096 76 S CA -0.672 57.291 58.200 -0.394 0.000 1.095 76 S CB 1.555 64.639 63.200 -0.193 0.000 1.007 76 S HN 0.670 nan 8.310 nan 0.000 0.474 77 S N 2.967 118.440 115.700 -0.378 0.000 2.566 77 S HA 0.497 4.971 4.470 0.007 0.000 0.273 77 S C -2.288 172.172 174.600 -0.232 0.000 1.157 77 S CA -1.228 56.802 58.200 -0.284 0.000 0.938 77 S CB 1.388 64.579 63.200 -0.016 0.000 1.087 77 S HN 0.456 nan 8.310 nan 0.000 0.474 78 P HA 0.127 nan 4.420 nan 0.000 0.230 78 P C -0.121 176.968 177.300 -0.352 0.000 1.158 78 P CA 0.349 63.192 63.100 -0.427 0.000 0.769 78 P CB -0.163 31.205 31.700 -0.553 0.000 0.807 79 F N 0.626 120.528 119.950 -0.081 0.000 2.404 79 F HA 0.429 4.961 4.527 0.008 0.000 0.345 79 F C 1.315 177.002 175.800 -0.188 0.000 1.110 79 F CA -1.391 56.469 58.000 -0.235 0.000 1.130 79 F CB 0.902 39.579 39.000 -0.539 0.000 1.129 79 F HN -0.188 nan 8.300 nan 0.000 0.500 80 A N 5.017 127.872 122.820 0.058 0.000 3.051 80 A HA 0.163 4.487 4.320 0.007 0.000 0.257 80 A C -0.461 177.190 177.584 0.112 0.000 1.785 80 A CA -0.245 51.852 52.037 0.099 0.000 1.420 80 A CB -1.584 17.465 19.000 0.082 0.000 1.063 80 A HN 0.736 nan 8.150 nan 0.000 0.630 81 Y N 0.995 121.430 120.300 0.224 0.000 2.578 81 Y HA 0.171 4.724 4.550 0.006 0.000 0.339 81 Y C 1.536 177.514 175.900 0.129 0.000 1.231 81 Y CA 0.747 58.933 58.100 0.143 0.000 1.461 81 Y CB 0.722 39.241 38.460 0.097 0.000 1.323 81 Y HN 0.613 nan 8.280 nan 0.000 0.590 82 S N 0.286 116.144 115.700 0.263 0.000 2.645 82 S HA 0.158 4.632 4.470 0.007 0.000 0.266 82 S C 0.886 175.568 174.600 0.138 0.000 1.258 82 S CA -0.809 57.498 58.200 0.178 0.000 0.990 82 S CB 1.219 64.494 63.200 0.125 0.000 0.967 82 S HN 0.512 nan 8.310 nan 0.000 0.556 83 V N 1.142 121.134 119.914 0.131 0.000 2.287 83 V HA -0.158 3.966 4.120 0.007 0.000 0.248 83 V C 2.408 178.509 176.094 0.011 0.000 1.053 83 V CA 2.160 64.522 62.300 0.102 0.000 1.027 83 V CB -1.063 30.804 31.823 0.074 0.000 0.646 83 V HN 0.829 nan 8.190 nan 0.000 0.447 84 L N 0.239 121.474 121.223 0.021 0.000 2.046 84 L HA -0.171 4.173 4.340 0.007 0.000 0.208 84 L C 2.118 178.961 176.870 -0.045 0.000 1.077 84 L CA 2.031 56.871 54.840 0.001 0.000 0.747 84 L CB -0.943 41.148 42.059 0.054 0.000 0.896 84 L HN 0.329 nan 8.230 nan 0.000 0.432 85 D N -0.266 120.120 120.400 -0.024 0.000 2.104 85 D HA -0.201 4.443 4.640 0.007 0.000 0.194 85 D C 2.287 178.436 176.300 -0.251 0.000 0.994 85 D CA 1.521 55.470 54.000 -0.084 0.000 0.830 85 D CB -0.077 40.739 40.800 0.027 0.000 0.959 85 D HN 0.286 nan 8.370 nan 0.000 0.452 86 I N 0.809 121.197 120.570 -0.304 0.000 2.179 86 I HA -0.179 3.996 4.170 0.007 0.000 0.242 86 I C 2.577 178.482 176.117 -0.353 0.000 1.088 86 I CA 0.676 61.679 61.300 -0.495 0.000 1.357 86 I CB -1.101 36.480 38.000 -0.697 0.000 1.051 86 I HN -0.084 nan 8.210 nan 0.000 0.409 87 V N 0.680 120.458 119.914 -0.227 0.000 2.407 87 V HA -0.229 3.895 4.120 0.007 0.000 0.248 87 V C 2.508 178.496 176.094 -0.176 0.000 1.055 87 V CA 1.126 63.325 62.300 -0.168 0.000 1.049 87 V CB -0.653 31.108 31.823 -0.105 0.000 0.662 87 V HN 0.290 nan 8.190 nan 0.000 0.455 88 L N -0.587 120.519 121.223 -0.195 0.000 2.191 88 L HA -0.114 4.230 4.340 0.007 0.000 0.212 88 L C 2.211 178.956 176.870 -0.207 0.000 1.103 88 L CA 1.761 56.464 54.840 -0.228 0.000 0.769 88 L CB -0.504 41.389 42.059 -0.276 0.000 0.908 88 L HN 0.260 nan 8.230 nan 0.000 0.438 89 M N -1.479 117.991 119.600 -0.217 0.000 2.358 89 M HA -0.108 4.376 4.480 0.007 0.000 0.264 89 M C 1.976 178.196 176.300 -0.134 0.000 1.064 89 M CA 1.307 56.493 55.300 -0.190 0.000 1.093 89 M CB -0.808 31.649 32.600 -0.238 0.000 1.401 89 M HN 0.429 nan 8.290 nan 0.000 0.440 90 G N -0.020 108.703 108.800 -0.127 0.000 2.559 90 G HA2 -0.147 3.817 3.960 0.007 0.000 0.216 90 G HA3 -0.147 3.817 3.960 0.007 0.000 0.216 90 G C 1.485 176.371 174.900 -0.023 0.000 1.126 90 G CA 0.306 45.362 45.100 -0.073 0.000 0.778 90 G HN 0.269 nan 8.290 nan 0.000 0.543 91 R N 0.703 121.175 120.500 -0.047 0.000 2.310 91 R HA 0.185 4.530 4.340 0.007 0.000 0.202 91 R C 2.326 178.649 176.300 0.037 0.000 0.933 91 R CA 0.454 56.571 56.100 0.028 0.000 1.054 91 R CB -0.644 29.605 30.300 -0.085 0.000 0.985 91 R HN 0.340 nan 8.270 nan 0.000 0.489 92 S N 1.083 116.766 115.700 -0.028 0.000 2.378 92 S HA -0.223 4.251 4.470 0.007 0.000 0.229 92 S C 1.848 176.402 174.600 -0.076 0.000 1.052 92 S CA 2.554 60.720 58.200 -0.058 0.000 1.084 92 S CB -0.148 63.012 63.200 -0.067 0.000 0.950 92 S HN 0.592 nan 8.310 nan 0.000 0.440 93 T N -1.801 112.673 114.554 -0.132 0.000 3.160 93 T HA 0.058 4.412 4.350 0.007 0.000 0.257 93 T C 1.122 175.613 174.700 -0.349 0.000 1.147 93 T CA 0.723 62.677 62.100 -0.243 0.000 1.064 93 T CB -0.441 68.240 68.868 -0.313 0.000 0.949 93 T HN 0.608 nan 8.240 nan 0.000 0.526 94 H N -0.068 118.984 119.070 -0.030 0.000 2.652 94 H HA 0.458 5.018 4.556 0.007 0.000 0.274 94 H C 0.137 175.459 175.328 -0.009 0.000 1.021 94 H CA -0.209 55.832 56.048 -0.012 0.000 1.187 94 H CB 0.723 30.480 29.762 -0.008 0.000 1.505 94 H HN 0.428 nan 8.280 nan 0.000 0.530 95 I N 1.825 122.422 120.570 0.045 0.000 2.418 95 I HA 0.116 4.291 4.170 0.007 0.000 0.287 95 I C -0.089 176.025 176.117 -0.005 0.000 1.008 95 I CA -0.633 60.681 61.300 0.023 0.000 1.104 95 I CB 1.943 39.941 38.000 -0.004 0.000 1.264 95 I HN -0.022 nan 8.210 nan 0.000 0.438 96 N N 3.350 122.059 118.700 0.016 0.000 2.441 96 N HA 0.026 4.770 4.740 0.007 0.000 0.251 96 N C 1.086 176.582 175.510 -0.023 0.000 1.242 96 N CA -0.022 53.038 53.050 0.017 0.000 0.898 96 N CB 0.752 39.276 38.487 0.063 0.000 1.100 96 N HN 0.583 nan 8.380 nan 0.000 0.443 97 T N 1.027 115.538 114.554 -0.072 0.000 2.653 97 T HA -0.228 4.126 4.350 0.007 0.000 0.267 97 T C 0.882 175.306 174.700 -0.460 0.000 1.037 97 T CA 1.704 63.628 62.100 -0.293 0.000 1.159 97 T CB -0.329 68.294 68.868 -0.409 0.000 0.859 97 T HN 0.425 nan 8.240 nan 0.000 0.449 98 F N 0.840 120.793 119.950 0.004 0.000 2.641 98 F HA 0.593 5.125 4.527 0.008 0.000 0.302 98 F C 1.019 176.826 175.800 0.011 0.000 1.098 98 F CA -0.839 57.165 58.000 0.007 0.000 1.318 98 F CB -0.096 38.908 39.000 0.007 0.000 1.035 98 F HN 0.118 nan 8.300 nan 0.000 0.551 99 A N 0.112 122.998 122.820 0.110 0.000 2.256 99 A HA 0.719 5.044 4.320 0.007 0.000 0.318 99 A C 0.079 177.693 177.584 0.050 0.000 1.103 99 A CA -0.653 51.435 52.037 0.085 0.000 0.860 99 A CB 0.981 20.026 19.000 0.074 0.000 1.182 99 A HN -0.073 nan 8.150 nan 0.000 0.501 100 K N 0.771 121.205 120.400 0.058 0.000 2.166 100 K HA 0.518 4.843 4.320 0.007 0.000 0.245 100 K C -2.693 173.942 176.600 0.058 0.000 0.967 100 K CA -2.091 54.229 56.287 0.055 0.000 0.863 100 K CB 0.920 33.465 32.500 0.074 0.000 1.107 100 K HN 0.521 nan 8.250 nan 0.000 0.436 101 P HA 0.132 nan 4.420 nan 0.000 0.271 101 P C -0.564 176.831 177.300 0.157 0.000 1.216 101 P CA 0.018 63.126 63.100 0.014 0.000 0.776 101 P CB 0.819 32.405 31.700 -0.190 0.000 0.881 102 K N 0.876 121.360 120.400 0.140 0.000 2.267 102 K HA 0.312 4.636 4.320 0.007 0.000 0.236 102 K C 1.711 178.487 176.600 0.293 0.000 1.030 102 K CA -0.724 55.680 56.287 0.195 0.000 0.930 102 K CB 0.395 32.975 32.500 0.134 0.000 1.182 102 K HN 0.203 nan 8.250 nan 0.000 0.474 103 S N 0.465 116.304 115.700 0.231 0.000 2.365 103 S HA -0.229 4.245 4.470 0.007 0.000 0.225 103 S C 1.733 176.474 174.600 0.235 0.000 1.039 103 S CA 1.327 59.661 58.200 0.224 0.000 1.033 103 S CB -0.514 62.757 63.200 0.118 0.000 0.887 103 S HN 0.575 nan 8.310 nan 0.000 0.447 104 H N 1.058 120.177 119.070 0.082 0.000 2.387 104 H HA -0.129 4.431 4.556 0.007 0.000 0.299 104 H C 1.510 176.841 175.328 0.006 0.000 1.099 104 H CA 1.674 57.741 56.048 0.031 0.000 1.315 104 H CB -0.104 29.657 29.762 -0.001 0.000 1.380 104 H HN 0.391 nan 8.280 nan 0.000 0.513 105 D N 0.023 120.382 120.400 -0.069 0.000 2.117 105 D HA -0.166 4.478 4.640 0.007 0.000 0.197 105 D C 1.912 178.054 176.300 -0.263 0.000 0.987 105 D CA 1.107 54.968 54.000 -0.232 0.000 0.829 105 D CB -0.449 40.214 40.800 -0.228 0.000 0.961 105 D HN 0.510 nan 8.370 nan 0.000 0.460 106 Y N 1.452 121.704 120.300 -0.080 0.000 2.293 106 Y HA -0.103 4.452 4.550 0.008 0.000 0.291 106 Y C 2.665 178.518 175.900 -0.077 0.000 1.137 106 Y CA 0.814 58.876 58.100 -0.063 0.000 1.202 106 Y CB -0.234 38.209 38.460 -0.030 0.000 0.990 106 Y HN -0.011 nan 8.280 nan 0.000 0.537 107 Q N -0.588 119.242 119.800 0.050 0.000 2.079 107 Q HA -0.146 4.199 4.340 0.007 0.000 0.200 107 Q C 2.349 178.297 176.000 -0.087 0.000 0.974 107 Q CA 1.830 57.631 55.803 -0.004 0.000 0.840 107 Q CB -0.334 28.415 28.738 0.017 0.000 0.898 107 Q HN 0.314 nan 8.270 nan 0.000 0.430 108 V N 0.879 120.661 119.914 -0.221 0.000 2.358 108 V HA -0.249 3.876 4.120 0.007 0.000 0.246 108 V C 2.242 178.250 176.094 -0.144 0.000 1.047 108 V CA 1.719 63.880 62.300 -0.230 0.000 1.035 108 V CB -0.966 30.631 31.823 -0.378 0.000 0.658 108 V HN 0.396 nan 8.190 nan 0.000 0.452 109 A N -0.392 122.344 122.820 -0.141 0.000 1.877 109 A HA -0.226 4.098 4.320 0.007 0.000 0.216 109 A C 2.241 179.798 177.584 -0.045 0.000 1.186 109 A CA 2.028 54.004 52.037 -0.102 0.000 0.620 109 A CB -0.484 18.440 19.000 -0.128 0.000 0.822 109 A HN 0.396 nan 8.150 nan 0.000 0.443 110 M N -0.775 118.815 119.600 -0.017 0.000 2.159 110 M HA -0.176 4.309 4.480 0.007 0.000 0.263 110 M C 2.312 178.620 176.300 0.012 0.000 1.063 110 M CA 1.740 57.048 55.300 0.012 0.000 1.110 110 M CB -1.168 31.452 32.600 0.034 0.000 1.374 110 M HN 0.690 nan 8.290 nan 0.000 0.411 111 Q N -0.255 119.542 119.800 -0.006 0.000 2.124 111 Q HA -0.117 4.227 4.340 0.007 0.000 0.202 111 Q C 1.968 177.989 176.000 0.036 0.000 0.977 111 Q CA 1.711 57.518 55.803 0.007 0.000 0.850 111 Q CB 0.062 28.784 28.738 -0.026 0.000 0.901 111 Q HN 0.501 nan 8.270 nan 0.000 0.429 112 A N 0.529 123.356 122.820 0.012 0.000 1.898 112 A HA -0.113 4.212 4.320 0.007 0.000 0.216 112 A C 1.996 179.633 177.584 0.088 0.000 1.181 112 A CA 0.885 52.951 52.037 0.049 0.000 0.620 112 A CB -0.541 18.457 19.000 -0.003 0.000 0.819 112 A HN 0.416 nan 8.150 nan 0.000 0.442 113 L N -0.497 120.752 121.223 0.042 0.000 2.093 113 L HA -0.170 4.174 4.340 0.007 0.000 0.208 113 L C 2.052 178.949 176.870 0.045 0.000 1.085 113 L CA 1.257 56.115 54.840 0.030 0.000 0.755 113 L CB -0.657 41.407 42.059 0.009 0.000 0.904 113 L HN 0.299 nan 8.230 nan 0.000 0.435 114 D N -0.524 119.913 120.400 0.062 0.000 2.104 114 D HA -0.258 4.386 4.640 0.007 0.000 0.194 114 D C 1.914 178.262 176.300 0.080 0.000 0.994 114 D CA 1.392 55.431 54.000 0.066 0.000 0.830 114 D CB -0.307 40.533 40.800 0.068 0.000 0.959 114 D HN 0.297 nan 8.370 nan 0.000 0.452 115 Y N 1.257 121.552 120.300 -0.008 0.000 2.207 115 Y HA -0.124 4.430 4.550 0.007 0.000 0.287 115 Y C 1.913 177.806 175.900 -0.010 0.000 1.156 115 Y CA 1.281 59.374 58.100 -0.011 0.000 1.182 115 Y CB -0.279 38.170 38.460 -0.019 0.000 0.979 115 Y HN -0.057 nan 8.280 nan 0.000 0.521 116 L N 0.271 121.405 121.223 -0.149 0.000 2.592 116 L HA 0.070 4.414 4.340 0.007 0.000 0.227 116 L C 0.113 176.912 176.870 -0.118 0.000 1.127 116 L CA 0.668 55.380 54.840 -0.214 0.000 0.884 116 L CB -0.682 41.328 42.059 -0.082 0.000 1.065 116 L HN 0.280 nan 8.230 nan 0.000 0.457 117 N N -0.106 118.558 118.700 -0.060 0.000 2.754 117 N HA -0.205 4.540 4.740 0.007 0.000 0.248 117 N C 0.341 175.899 175.510 0.079 0.000 1.093 117 N CA 0.139 53.193 53.050 0.006 0.000 0.699 117 N CB -1.251 37.223 38.487 -0.022 0.000 1.016 117 N HN 0.310 nan 8.380 nan 0.000 0.552 118 L N -0.980 120.263 121.223 0.033 0.000 2.959 118 L HA 0.162 4.506 4.340 0.007 0.000 0.259 118 L C 1.530 178.331 176.870 -0.115 0.000 1.185 118 L CA -0.036 54.775 54.840 -0.049 0.000 0.998 118 L CB 0.276 42.289 42.059 -0.077 0.000 1.337 118 L HN 0.184 nan 8.230 nan 0.000 0.555 119 T N -0.623 113.940 114.554 0.015 0.000 2.778 119 T HA -0.212 4.142 4.350 0.007 0.000 0.269 119 T C 1.820 176.528 174.700 0.013 0.000 1.050 119 T CA 1.797 63.910 62.100 0.020 0.000 1.137 119 T CB -0.388 68.516 68.868 0.060 0.000 0.860 119 T HN 0.528 nan 8.240 nan 0.000 0.468 120 H N 0.013 119.088 119.070 0.009 0.000 2.545 120 H HA 0.071 4.631 4.556 0.008 0.000 0.282 120 H C 1.491 176.828 175.328 0.016 0.000 1.020 120 H CA 0.565 56.619 56.048 0.010 0.000 1.243 120 H CB -0.349 29.415 29.762 0.004 0.000 1.377 120 H HN 0.265 nan 8.280 nan 0.000 0.581 121 L N 0.925 121.894 121.223 -0.423 0.000 2.592 121 L HA 0.303 4.647 4.340 0.007 0.000 0.227 121 L C 2.624 179.440 176.870 -0.090 0.000 1.127 121 L CA 0.644 55.323 54.840 -0.270 0.000 0.884 121 L CB -0.709 41.149 42.059 -0.336 0.000 1.065 121 L HN 0.345 nan 8.230 nan 0.000 0.457 122 A N -0.272 122.516 122.820 -0.053 0.000 1.927 122 A HA -0.222 4.103 4.320 0.007 0.000 0.220 122 A C 2.110 179.710 177.584 0.028 0.000 1.185 122 A CA 1.683 53.720 52.037 -0.000 0.000 0.639 122 A CB -0.247 18.763 19.000 0.018 0.000 0.820 122 A HN 0.235 nan 8.150 nan 0.000 0.451 123 K N -0.475 119.942 120.400 0.030 0.000 2.404 123 K HA 0.131 4.456 4.320 0.007 0.000 0.194 123 K C 0.311 176.942 176.600 0.051 0.000 1.023 123 K CA -0.079 56.234 56.287 0.045 0.000 1.094 123 K CB 0.139 32.663 32.500 0.041 0.000 0.841 123 K HN 0.399 nan 8.250 nan 0.000 0.523 124 R N 1.407 121.932 120.500 0.041 0.000 2.641 124 R HA 0.119 4.463 4.340 0.007 0.000 0.269 124 R C -0.009 176.345 176.300 0.089 0.000 1.074 124 R CA -0.051 56.078 56.100 0.048 0.000 1.133 124 R CB 0.462 30.773 30.300 0.018 0.000 1.029 124 R HN 0.123 nan 8.270 nan 0.000 0.488 125 E N 1.483 121.740 120.200 0.094 0.000 2.257 125 E HA -0.043 4.311 4.350 0.007 0.000 0.278 125 E C 0.560 177.268 176.600 0.180 0.000 1.049 125 E CA -0.178 56.310 56.400 0.146 0.000 0.876 125 E CB 0.420 30.190 29.700 0.117 0.000 1.035 125 E HN 0.402 nan 8.360 nan 0.000 0.419 126 F N 3.331 123.335 119.950 0.090 0.000 2.115 126 F HA -0.301 4.230 4.527 0.006 0.000 0.300 126 F C 2.299 178.162 175.800 0.105 0.000 1.092 126 F CA 2.276 60.331 58.000 0.091 0.000 1.245 126 F CB -0.297 38.776 39.000 0.122 0.000 0.995 126 F HN 0.518 nan 8.300 nan 0.000 0.481 127 T N -2.548 112.133 114.554 0.211 0.000 3.051 127 T HA -0.115 4.239 4.350 0.007 0.000 0.269 127 T C 1.891 176.576 174.700 -0.025 0.000 1.127 127 T CA 0.901 63.042 62.100 0.069 0.000 1.107 127 T CB -0.922 68.034 68.868 0.148 0.000 0.898 127 T HN 0.410 nan 8.240 nan 0.000 0.517 128 S N -0.004 115.686 115.700 -0.016 0.000 2.593 128 S HA 0.277 4.752 4.470 0.007 0.000 0.217 128 S C 0.456 175.017 174.600 -0.064 0.000 0.966 128 S CA -0.610 57.576 58.200 -0.024 0.000 0.914 128 S CB -0.505 62.698 63.200 0.005 0.000 0.776 128 S HN 0.240 nan 8.310 nan 0.000 0.523 129 L N 2.931 124.071 121.223 -0.138 0.000 2.439 129 L HA 0.492 4.836 4.340 0.007 0.000 0.259 129 L C 0.957 177.741 176.870 -0.143 0.000 1.129 129 L CA -0.144 54.603 54.840 -0.156 0.000 0.803 129 L CB 1.033 42.942 42.059 -0.251 0.000 1.161 129 L HN 0.390 nan 8.230 nan 0.000 0.462 130 S N -0.459 115.181 115.700 -0.099 0.000 2.608 130 S HA 0.299 4.774 4.470 0.007 0.000 0.261 130 S C 1.239 175.793 174.600 -0.077 0.000 1.314 130 S CA -0.144 58.017 58.200 -0.066 0.000 0.992 130 S CB 0.736 63.914 63.200 -0.037 0.000 0.935 130 S HN 0.770 nan 8.310 nan 0.000 0.564 131 G N 0.475 109.259 108.800 -0.027 0.000 2.422 131 G HA2 0.008 3.972 3.960 0.007 0.000 0.218 131 G HA3 0.008 3.972 3.960 0.007 0.000 0.218 131 G C 1.317 176.221 174.900 0.006 0.000 1.146 131 G CA 0.589 45.699 45.100 0.017 0.000 0.769 131 G HN 0.987 nan 8.290 nan 0.000 0.547 132 G N 0.233 109.028 108.800 -0.009 0.000 2.421 132 G HA2 -0.168 3.796 3.960 0.007 0.000 0.216 132 G HA3 -0.168 3.796 3.960 0.007 0.000 0.216 132 G C 1.800 176.682 174.900 -0.029 0.000 1.171 132 G CA 1.046 46.136 45.100 -0.016 0.000 0.775 132 G HN 0.513 nan 8.290 nan 0.000 0.543 133 Q N -0.155 119.616 119.800 -0.049 0.000 2.079 133 Q HA -0.016 4.328 4.340 0.007 0.000 0.200 133 Q C 2.810 178.770 176.000 -0.067 0.000 0.974 133 Q CA 0.906 56.673 55.803 -0.061 0.000 0.840 133 Q CB -0.125 28.565 28.738 -0.081 0.000 0.898 133 Q HN 0.391 nan 8.270 nan 0.000 0.430 134 R N 0.288 120.705 120.500 -0.138 0.000 2.081 134 R HA -0.194 4.151 4.340 0.007 0.000 0.235 134 R C 2.339 178.714 176.300 0.125 0.000 1.131 134 R CA 1.486 57.485 56.100 -0.169 0.000 0.960 134 R CB -0.178 29.898 30.300 -0.373 0.000 0.856 134 R HN 0.144 nan 8.270 nan 0.000 0.436 135 Q N 1.167 121.004 119.800 0.061 0.000 2.084 135 Q HA -0.092 4.253 4.340 0.007 0.000 0.202 135 Q C 1.904 177.917 176.000 0.022 0.000 0.978 135 Q CA 1.586 57.415 55.803 0.043 0.000 0.844 135 Q CB -0.238 28.496 28.738 -0.007 0.000 0.898 135 Q HN 0.349 nan 8.270 nan 0.000 0.426 136 L N -0.359 120.868 121.223 0.007 0.000 2.083 136 L HA -0.151 4.193 4.340 0.007 0.000 0.209 136 L C 2.151 179.033 176.870 0.019 0.000 1.083 136 L CA 0.558 55.395 54.840 -0.005 0.000 0.752 136 L CB -0.493 41.553 42.059 -0.022 0.000 0.899 136 L HN 0.278 nan 8.230 nan 0.000 0.433 137 I N -0.013 120.595 120.570 0.065 0.000 2.286 137 I HA -0.253 3.922 4.170 0.007 0.000 0.248 137 I C 2.410 178.554 176.117 0.045 0.000 1.115 137 I CA 1.598 62.951 61.300 0.088 0.000 1.392 137 I CB -0.796 37.338 38.000 0.223 0.000 1.065 137 I HN 0.283 nan 8.210 nan 0.000 0.418 138 L N -0.169 121.093 121.223 0.066 0.000 2.217 138 L HA -0.130 4.214 4.340 0.007 0.000 0.211 138 L C 2.481 179.318 176.870 -0.055 0.000 1.107 138 L CA 0.943 55.771 54.840 -0.021 0.000 0.783 138 L CB -0.299 41.768 42.059 0.012 0.000 0.919 138 L HN 0.147 nan 8.230 nan 0.000 0.442 139 I N -0.074 120.474 120.570 -0.036 0.000 2.286 139 I HA -0.200 3.974 4.170 0.007 0.000 0.245 139 I C 2.798 178.902 176.117 -0.022 0.000 1.104 139 I CA 0.938 62.213 61.300 -0.042 0.000 1.397 139 I CB -0.354 37.627 38.000 -0.030 0.000 1.072 139 I HN 0.166 nan 8.210 nan 0.000 0.417 140 A N 0.897 123.712 122.820 -0.008 0.000 1.940 140 A HA -0.257 4.067 4.320 0.007 0.000 0.219 140 A C 2.426 179.987 177.584 -0.038 0.000 1.176 140 A CA 1.749 53.785 52.037 -0.002 0.000 0.631 140 A CB -0.663 18.339 19.000 0.003 0.000 0.814 140 A HN 0.354 nan 8.150 nan 0.000 0.446 141 R N -0.394 120.067 120.500 -0.065 0.000 2.081 141 R HA -0.110 4.234 4.340 0.007 0.000 0.235 141 R C 2.273 178.533 176.300 -0.066 0.000 1.131 141 R CA 1.486 57.530 56.100 -0.093 0.000 0.960 141 R CB -0.401 29.815 30.300 -0.140 0.000 0.856 141 R HN 0.438 nan 8.270 nan 0.000 0.436 142 A N 0.957 123.745 122.820 -0.053 0.000 1.898 142 A HA -0.108 4.216 4.320 0.007 0.000 0.216 142 A C 2.149 179.717 177.584 -0.026 0.000 1.181 142 A CA 1.264 53.282 52.037 -0.031 0.000 0.620 142 A CB -0.436 18.543 19.000 -0.036 0.000 0.819 142 A HN 0.363 nan 8.150 nan 0.000 0.442 143 I N -0.212 120.339 120.570 -0.032 0.000 2.226 143 I HA -0.273 3.901 4.170 0.007 0.000 0.245 143 I C 2.890 178.973 176.117 -0.056 0.000 1.100 143 I CA 1.040 62.315 61.300 -0.043 0.000 1.374 143 I CB -0.310 37.670 38.000 -0.033 0.000 1.057 143 I HN 0.357 nan 8.210 nan 0.000 0.413 144 A N 0.538 123.322 122.820 -0.060 0.000 2.070 144 A HA -0.198 4.127 4.320 0.007 0.000 0.220 144 A C 2.393 179.938 177.584 -0.065 0.000 1.159 144 A CA 1.887 53.873 52.037 -0.085 0.000 0.656 144 A CB -0.656 18.285 19.000 -0.099 0.000 0.800 144 A HN 0.547 nan 8.150 nan 0.000 0.453 145 S N -1.182 114.510 115.700 -0.014 0.000 2.522 145 S HA 0.010 4.484 4.470 0.007 0.000 0.227 145 S C 0.547 175.218 174.600 0.119 0.000 0.986 145 S CA 0.899 59.141 58.200 0.070 0.000 0.929 145 S CB -0.372 62.855 63.200 0.045 0.000 0.769 145 S HN 0.620 nan 8.310 nan 0.000 0.529 146 E N -0.102 120.114 120.200 0.025 0.000 2.957 146 E HA -0.173 4.181 4.350 0.007 0.000 0.287 146 E C 0.304 176.923 176.600 0.031 0.000 0.976 146 E CA 0.411 56.821 56.400 0.017 0.000 0.907 146 E CB -2.885 26.835 29.700 0.033 0.000 1.456 146 E HN 0.897 nan 8.360 nan 0.000 0.421 147 C N -0.750 118.563 119.300 0.022 0.000 2.656 147 C HA 0.340 4.804 4.460 0.007 0.000 0.391 147 C C 1.555 176.549 174.990 0.006 0.000 1.300 147 C CA -0.511 58.519 59.018 0.019 0.000 2.302 147 C CB 1.140 28.892 27.740 0.020 0.000 2.655 147 C HN 0.172 nan 8.230 nan 0.000 0.656 148 K N 0.087 120.495 120.400 0.012 0.000 2.391 148 K HA 0.240 4.564 4.320 0.007 0.000 0.197 148 K C -0.234 176.377 176.600 0.018 0.000 1.087 148 K CA 0.226 56.519 56.287 0.010 0.000 1.012 148 K CB 0.283 32.793 32.500 0.016 0.000 0.925 148 K HN 0.726 nan 8.250 nan 0.000 0.547 149 L N 1.477 122.714 121.223 0.023 0.000 2.316 149 L HA 0.493 4.838 4.340 0.007 0.000 0.280 149 L C -0.916 175.976 176.870 0.037 0.000 1.006 149 L CA -0.481 54.378 54.840 0.032 0.000 0.836 149 L CB 1.116 43.192 42.059 0.028 0.000 1.221 149 L HN -0.046 nan 8.230 nan 0.000 0.418 150 I N 5.240 125.834 120.570 0.041 0.000 2.354 150 I HA 0.430 4.604 4.170 0.007 0.000 0.292 150 I C -1.479 174.677 176.117 0.066 0.000 0.989 150 I CA -0.786 60.539 61.300 0.041 0.000 1.188 150 I CB 1.275 39.281 38.000 0.011 0.000 1.342 150 I HN 0.532 nan 8.210 nan 0.000 0.457 151 L N 8.395 129.675 121.223 0.095 0.000 2.296 151 L HA 0.506 4.850 4.340 0.007 0.000 0.286 151 L C -0.883 176.011 176.870 0.040 0.000 1.023 151 L CA -0.339 54.587 54.840 0.143 0.000 0.812 151 L CB 1.402 43.619 42.059 0.263 0.000 1.223 151 L HN 0.465 nan 8.230 nan 0.000 0.421 152 L N 2.860 124.106 121.223 0.038 0.000 2.356 152 L HA 0.456 4.800 4.340 0.007 0.000 0.277 152 L C -0.411 176.463 176.870 0.007 0.000 0.996 152 L CA -0.458 54.335 54.840 -0.079 0.000 0.822 152 L CB 1.754 43.791 42.059 -0.036 0.000 1.256 152 L HN 0.391 nan 8.230 nan 0.000 0.413 153 D N 3.971 124.314 120.400 -0.095 0.000 2.380 153 D HA 0.152 4.796 4.640 0.007 0.000 0.230 153 D C -0.091 176.197 176.300 -0.020 0.000 1.154 153 D CA 0.021 54.034 54.000 0.022 0.000 0.859 153 D CB 0.560 41.419 40.800 0.097 0.000 1.045 153 D HN 0.433 nan 8.370 nan 0.000 0.495 154 E N 3.377 123.603 120.200 0.044 0.000 2.183 154 E HA -0.175 4.180 4.350 0.007 0.000 0.196 154 E C -1.608 174.977 176.600 -0.026 0.000 1.364 154 E CA 0.294 56.719 56.400 0.041 0.000 0.700 154 E CB -0.740 28.980 29.700 0.033 0.000 1.106 154 E HN 0.607 nan 8.360 nan 0.000 0.347 155 P HA -0.150 nan 4.420 nan 0.000 0.222 155 P C 1.135 178.397 177.300 -0.063 0.000 1.147 155 P CA 1.793 64.852 63.100 -0.069 0.000 0.790 155 P CB 0.157 31.808 31.700 -0.082 0.000 0.780 156 T N -5.922 108.618 114.554 -0.024 0.000 2.985 156 T HA 0.177 4.531 4.350 0.007 0.000 0.254 156 T C 1.852 176.557 174.700 0.008 0.000 1.021 156 T CA 0.175 62.262 62.100 -0.022 0.000 0.957 156 T CB -0.748 68.102 68.868 -0.029 0.000 1.047 156 T HN -0.109 nan 8.240 nan 0.000 0.511 157 S N 2.431 118.150 115.700 0.032 0.000 2.372 157 S HA -0.051 4.424 4.470 0.007 0.000 0.227 157 S C 2.196 176.876 174.600 0.134 0.000 1.044 157 S CA 1.523 59.793 58.200 0.117 0.000 1.050 157 S CB -0.609 62.706 63.200 0.190 0.000 0.901 157 S HN 0.816 nan 8.310 nan 0.000 0.447 158 A N 0.263 123.152 122.820 0.115 0.000 2.308 158 A HA 0.445 4.769 4.320 0.007 0.000 0.217 158 A C 0.574 178.233 177.584 0.124 0.000 1.216 158 A CA -0.195 51.944 52.037 0.171 0.000 0.864 158 A CB -0.099 19.105 19.000 0.341 0.000 0.902 158 A HN 0.359 nan 8.150 nan 0.000 0.499 159 L N 0.782 122.049 121.223 0.074 0.000 2.399 159 L HA 0.363 4.708 4.340 0.007 0.000 0.265 159 L C -0.143 176.750 176.870 0.039 0.000 1.089 159 L CA -1.102 53.767 54.840 0.048 0.000 0.802 159 L CB 0.721 42.790 42.059 0.017 0.000 1.180 159 L HN 0.356 nan 8.230 nan 0.000 0.454 160 D N 0.167 120.583 120.400 0.027 0.000 2.358 160 D HA 0.148 4.793 4.640 0.007 0.000 0.244 160 D C 1.065 177.371 176.300 0.011 0.000 1.163 160 D CA -0.516 53.498 54.000 0.022 0.000 0.945 160 D CB 0.928 41.737 40.800 0.016 0.000 1.152 160 D HN 0.359 nan 8.370 nan 0.000 0.451 161 L N 0.363 121.593 121.223 0.011 0.000 2.021 161 L HA -0.293 4.051 4.340 0.007 0.000 0.215 161 L C 2.496 179.356 176.870 -0.016 0.000 1.074 161 L CA 2.059 56.899 54.840 0.001 0.000 0.760 161 L CB -0.682 41.380 42.059 0.006 0.000 0.889 161 L HN 0.673 nan 8.230 nan 0.000 0.433 162 A N -0.158 122.653 122.820 -0.015 0.000 1.972 162 A HA -0.239 4.086 4.320 0.007 0.000 0.219 162 A C 1.962 179.528 177.584 -0.031 0.000 1.169 162 A CA 2.216 54.238 52.037 -0.025 0.000 0.635 162 A CB -0.753 18.235 19.000 -0.019 0.000 0.810 162 A HN 0.574 nan 8.150 nan 0.000 0.446 163 N N -1.066 117.620 118.700 -0.024 0.000 2.300 163 N HA -0.095 4.650 4.740 0.007 0.000 0.179 163 N C 1.959 177.445 175.510 -0.040 0.000 1.016 163 N CA 0.834 53.866 53.050 -0.029 0.000 0.876 163 N CB -0.109 38.367 38.487 -0.018 0.000 0.979 163 N HN 0.593 nan 8.380 nan 0.000 0.432 164 Q N 0.605 120.384 119.800 -0.035 0.000 2.084 164 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 164 Q C 1.302 177.261 176.000 -0.068 0.000 0.978 164 Q CA 1.409 57.183 55.803 -0.047 0.000 0.844 164 Q CB -0.050 28.670 28.738 -0.031 0.000 0.898 164 Q HN 0.330 nan 8.270 nan 0.000 0.426 165 D N 0.600 120.962 120.400 -0.064 0.000 2.104 165 D HA -0.165 4.479 4.640 0.007 0.000 0.194 165 D C 1.646 177.894 176.300 -0.086 0.000 0.994 165 D CA 1.133 55.086 54.000 -0.079 0.000 0.830 165 D CB -0.095 40.661 40.800 -0.074 0.000 0.959 165 D HN 0.189 nan 8.370 nan 0.000 0.452 166 I N -0.365 120.159 120.570 -0.075 0.000 2.286 166 I HA -0.229 3.946 4.170 0.007 0.000 0.248 166 I C 2.327 178.388 176.117 -0.093 0.000 1.115 166 I CA 0.504 61.756 61.300 -0.080 0.000 1.392 166 I CB -0.116 37.844 38.000 -0.066 0.000 1.065 166 I HN 0.024 nan 8.210 nan 0.000 0.418 167 V N 1.020 120.876 119.914 -0.097 0.000 2.358 167 V HA -0.254 3.870 4.120 0.007 0.000 0.246 167 V C 2.374 178.373 176.094 -0.158 0.000 1.047 167 V CA 1.574 63.803 62.300 -0.119 0.000 1.035 167 V CB -0.441 31.310 31.823 -0.120 0.000 0.658 167 V HN 0.353 nan 8.190 nan 0.000 0.452 168 L N -0.182 120.944 121.223 -0.162 0.000 2.017 168 L HA -0.171 4.173 4.340 0.007 0.000 0.208 168 L C 2.614 179.394 176.870 -0.151 0.000 1.073 168 L CA 1.805 56.532 54.840 -0.188 0.000 0.745 168 L CB -0.706 41.262 42.059 -0.152 0.000 0.894 168 L HN 0.300 nan 8.230 nan 0.000 0.432 169 S N 0.002 115.630 115.700 -0.120 0.000 2.399 169 S HA -0.153 4.321 4.470 0.007 0.000 0.231 169 S C 1.800 176.348 174.600 -0.087 0.000 1.022 169 S CA 1.133 59.274 58.200 -0.098 0.000 0.983 169 S CB -0.271 62.874 63.200 -0.091 0.000 0.803 169 S HN 0.264 nan 8.310 nan 0.000 0.480 170 L N 1.858 123.024 121.223 -0.095 0.000 2.056 170 L HA 0.083 4.427 4.340 0.007 0.000 0.207 170 L C 1.884 178.727 176.870 -0.045 0.000 1.078 170 L CA 1.542 56.341 54.840 -0.069 0.000 0.749 170 L CB -0.642 41.371 42.059 -0.078 0.000 0.901 170 L HN 0.255 nan 8.230 nan 0.000 0.433 171 L N -0.872 120.289 121.223 -0.103 0.000 2.046 171 L HA -0.245 4.099 4.340 0.007 0.000 0.208 171 L C 2.611 179.437 176.870 -0.074 0.000 1.077 171 L CA 1.660 56.430 54.840 -0.118 0.000 0.747 171 L CB -0.532 41.373 42.059 -0.257 0.000 0.896 171 L HN 0.313 nan 8.230 nan 0.000 0.432 172 I N -0.200 120.324 120.570 -0.077 0.000 2.315 172 I HA -0.311 3.863 4.170 0.007 0.000 0.248 172 I C 2.356 178.466 176.117 -0.012 0.000 1.117 172 I CA 1.328 62.602 61.300 -0.043 0.000 1.404 172 I CB -0.133 37.836 38.000 -0.052 0.000 1.071 172 I HN 0.379 nan 8.210 nan 0.000 0.419 173 D N 0.567 120.967 120.400 -0.000 0.000 2.144 173 D HA -0.166 4.479 4.640 0.007 0.000 0.200 173 D C 2.294 178.638 176.300 0.073 0.000 0.978 173 D CA 1.119 55.145 54.000 0.044 0.000 0.833 173 D CB 0.097 40.934 40.800 0.063 0.000 0.961 173 D HN 0.347 nan 8.370 nan 0.000 0.470 174 L N 0.520 121.783 121.223 0.067 0.000 2.046 174 L HA -0.142 4.202 4.340 0.007 0.000 0.208 174 L C 2.790 179.667 176.870 0.011 0.000 1.077 174 L CA 1.235 56.101 54.840 0.042 0.000 0.747 174 L CB -0.395 41.681 42.059 0.028 0.000 0.896 174 L HN 0.008 nan 8.230 nan 0.000 0.432 175 A N -0.634 122.193 122.820 0.012 0.000 1.872 175 A HA -0.184 4.141 4.320 0.007 0.000 0.214 175 A C 2.190 179.782 177.584 0.013 0.000 1.187 175 A CA 1.123 53.168 52.037 0.014 0.000 0.614 175 A CB -0.369 18.642 19.000 0.019 0.000 0.826 175 A HN 0.432 nan 8.150 nan 0.000 0.442 176 Q N -0.304 119.504 119.800 0.013 0.000 2.230 176 Q HA -0.065 4.279 4.340 0.007 0.000 0.202 176 Q C 1.763 177.772 176.000 0.014 0.000 0.963 176 Q CA 1.554 57.364 55.803 0.013 0.000 0.866 176 Q CB -0.001 28.743 28.738 0.010 0.000 0.931 176 Q HN 0.791 nan 8.270 nan 0.000 0.452 177 S N -1.870 113.840 115.700 0.018 0.000 2.787 177 S HA 0.141 4.616 4.470 0.007 0.000 0.255 177 S C 1.046 175.641 174.600 -0.007 0.000 1.051 177 S CA -0.461 57.748 58.200 0.015 0.000 1.124 177 S CB 0.607 63.827 63.200 0.035 0.000 1.104 177 S HN 0.055 nan 8.310 nan 0.000 0.623 178 Q N 1.683 121.469 119.800 -0.023 0.000 2.159 178 Q HA 0.354 4.698 4.340 0.007 0.000 0.217 178 Q C -0.478 175.493 176.000 -0.048 0.000 0.818 178 Q CA -0.147 55.615 55.803 -0.069 0.000 1.008 178 Q CB 0.048 28.704 28.738 -0.138 0.000 1.148 178 Q HN 0.554 nan 8.270 nan 0.000 0.491 179 N N 0.671 119.358 118.700 -0.021 0.000 2.735 179 N HA -0.187 4.557 4.740 0.007 0.000 0.248 179 N C -0.457 175.050 175.510 -0.004 0.000 1.083 179 N CA 0.931 53.975 53.050 -0.009 0.000 0.703 179 N CB -1.141 37.340 38.487 -0.011 0.000 1.005 179 N HN 0.367 nan 8.380 nan 0.000 0.550 180 M N -0.151 119.447 119.600 -0.003 0.000 2.598 180 M HA 0.294 4.778 4.480 0.007 0.000 0.317 180 M C 0.435 176.750 176.300 0.024 0.000 1.201 180 M CA -0.275 55.028 55.300 0.006 0.000 0.971 180 M CB 1.851 34.448 32.600 -0.006 0.000 1.657 180 M HN -0.148 nan 8.290 nan 0.000 0.470 181 T N 1.468 116.043 114.554 0.036 0.000 2.823 181 T HA 0.593 4.947 4.350 0.007 0.000 0.279 181 T C -0.786 173.951 174.700 0.061 0.000 0.998 181 T CA -0.594 61.539 62.100 0.055 0.000 0.994 181 T CB 1.383 70.289 68.868 0.064 0.000 0.960 181 T HN 0.367 nan 8.240 nan 0.000 0.448 182 V N 3.629 123.592 119.914 0.082 0.000 2.540 182 V HA 0.593 4.717 4.120 0.007 0.000 0.302 182 V C -0.502 175.692 176.094 0.166 0.000 1.035 182 V CA -0.749 61.613 62.300 0.103 0.000 0.873 182 V CB 1.893 33.763 31.823 0.079 0.000 0.992 182 V HN 0.701 nan 8.190 nan 0.000 0.428 183 V N 6.008 126.026 119.914 0.173 0.000 2.483 183 V HA 0.656 4.781 4.120 0.007 0.000 0.297 183 V C -0.760 175.484 176.094 0.249 0.000 1.027 183 V CA -0.535 61.873 62.300 0.180 0.000 0.855 183 V CB 1.384 33.276 31.823 0.114 0.000 0.995 183 V HN 0.812 nan 8.190 nan 0.000 0.424 184 F N 1.884 121.833 119.950 -0.001 0.000 2.591 184 F HA 0.864 5.396 4.527 0.008 0.000 0.309 184 F C -0.042 175.751 175.800 -0.011 0.000 1.098 184 F CA -0.866 57.126 58.000 -0.013 0.000 0.937 184 F CB 1.379 40.360 39.000 -0.031 0.000 1.250 184 F HN 0.477 nan 8.300 nan 0.000 0.447 185 T N 0.004 114.533 114.554 -0.042 0.000 2.922 185 T HA 0.712 5.067 4.350 0.007 0.000 0.285 185 T C -0.350 174.304 174.700 -0.077 0.000 1.005 185 T CA -0.238 61.788 62.100 -0.124 0.000 1.061 185 T CB 1.683 70.552 68.868 0.003 0.000 1.007 185 T HN 1.165 nan 8.240 nan 0.000 0.502 186 T N -0.331 114.158 114.554 -0.109 0.000 2.775 186 T HA 0.317 4.671 4.350 0.007 0.000 0.320 186 T C -0.648 174.061 174.700 0.016 0.000 1.597 186 T CA -0.686 61.386 62.100 -0.045 0.000 1.022 186 T CB 1.057 69.884 68.868 -0.068 0.000 1.485 186 T HN 1.019 nan 8.240 nan 0.000 0.494 187 H N 1.227 120.335 119.070 0.064 0.000 2.785 187 H HA 0.390 4.950 4.556 0.007 0.000 0.268 187 H C -0.428 174.956 175.328 0.093 0.000 1.153 187 H CA -0.487 55.627 56.048 0.110 0.000 1.111 187 H CB 0.419 30.243 29.762 0.103 0.000 1.633 187 H HN 0.484 nan 8.280 nan 0.000 0.576 188 Q N 3.144 122.832 119.800 -0.186 0.000 2.466 188 Q HA 0.213 4.557 4.340 0.007 0.000 0.242 188 Q C -1.921 174.075 176.000 -0.007 0.000 1.046 188 Q CA -2.136 53.603 55.803 -0.106 0.000 0.841 188 Q CB 2.152 30.788 28.738 -0.170 0.000 1.193 188 Q HN 0.160 nan 8.270 nan 0.000 0.508 189 P HA -0.229 nan 4.420 nan 0.000 0.217 189 P C 0.352 177.691 177.300 0.065 0.000 1.148 189 P CA 1.328 64.414 63.100 -0.023 0.000 0.828 189 P CB 0.370 31.969 31.700 -0.168 0.000 0.783 190 N N -0.224 118.540 118.700 0.108 0.000 2.396 190 N HA -0.094 4.651 4.740 0.007 0.000 0.180 190 N C 1.858 177.440 175.510 0.120 0.000 1.028 190 N CA 0.837 53.991 53.050 0.173 0.000 0.893 190 N CB -0.364 38.240 38.487 0.196 0.000 0.967 190 N HN 0.413 nan 8.380 nan 0.000 0.440 191 Q N -0.072 119.781 119.800 0.089 0.000 2.331 191 Q HA 0.085 4.430 4.340 0.007 0.000 0.203 191 Q C 1.836 177.930 176.000 0.158 0.000 0.944 191 Q CA 0.362 56.222 55.803 0.095 0.000 0.892 191 Q CB 0.448 29.246 28.738 0.100 0.000 0.983 191 Q HN 0.132 nan 8.270 nan 0.000 0.482 192 V N -0.229 119.764 119.914 0.132 0.000 2.488 192 V HA -0.177 3.947 4.120 0.007 0.000 0.246 192 V C 2.130 178.286 176.094 0.102 0.000 1.046 192 V CA 1.088 63.460 62.300 0.119 0.000 1.053 192 V CB -0.285 31.540 31.823 0.003 0.000 0.679 192 V HN 0.145 nan 8.190 nan 0.000 0.458 193 V N 0.669 120.650 119.914 0.112 0.000 2.287 193 V HA -0.285 3.840 4.120 0.007 0.000 0.248 193 V C 2.764 178.895 176.094 0.062 0.000 1.053 193 V CA 2.175 64.545 62.300 0.117 0.000 1.027 193 V CB -1.120 30.817 31.823 0.190 0.000 0.646 193 V HN 0.557 nan 8.190 nan 0.000 0.447 194 A N 0.116 122.959 122.820 0.039 0.000 1.902 194 A HA -0.134 4.190 4.320 0.007 0.000 0.217 194 A C 2.073 179.645 177.584 -0.020 0.000 1.181 194 A CA 2.305 54.326 52.037 -0.026 0.000 0.623 194 A CB -0.361 18.604 19.000 -0.057 0.000 0.818 194 A HN 0.771 nan 8.150 nan 0.000 0.443 195 I N -5.942 114.642 120.570 0.024 0.000 4.655 195 I HA 0.551 4.726 4.170 0.007 0.000 0.333 195 I C 0.642 176.803 176.117 0.073 0.000 1.312 195 I CA 0.080 61.389 61.300 0.015 0.000 1.270 195 I CB 0.501 38.468 38.000 -0.055 0.000 1.318 195 I HN 0.114 nan 8.210 nan 0.000 0.456 196 A N 3.226 126.123 122.820 0.128 0.000 2.260 196 A HA 0.404 4.729 4.320 0.007 0.000 0.308 196 A C 0.946 178.562 177.584 0.052 0.000 1.254 196 A CA -0.490 51.626 52.037 0.131 0.000 0.874 196 A CB 0.164 19.263 19.000 0.164 0.000 1.153 196 A HN 0.512 nan 8.150 nan 0.000 0.527 197 N N 2.215 120.939 118.700 0.040 0.000 2.446 197 N HA -0.008 4.736 4.740 0.007 0.000 0.179 197 N C -0.051 175.441 175.510 -0.030 0.000 1.054 197 N CA 0.684 53.739 53.050 0.008 0.000 0.905 197 N CB 0.269 38.766 38.487 0.016 0.000 0.973 197 N HN 0.608 nan 8.380 nan 0.000 0.448 198 K N -0.038 120.345 120.400 -0.028 0.000 2.422 198 K HA 0.376 4.700 4.320 0.007 0.000 0.251 198 K C -1.017 175.508 176.600 -0.124 0.000 0.933 198 K CA -0.647 55.571 56.287 -0.116 0.000 0.798 198 K CB 2.346 34.819 32.500 -0.045 0.000 1.238 198 K HN 0.129 nan 8.250 nan 0.000 0.428 199 T N -0.075 114.337 114.554 -0.235 0.000 2.916 199 T HA 0.447 4.801 4.350 0.007 0.000 0.305 199 T C -1.588 173.000 174.700 -0.185 0.000 1.119 199 T CA -0.882 61.103 62.100 -0.192 0.000 1.008 199 T CB 1.187 69.952 68.868 -0.172 0.000 1.129 199 T HN 0.365 nan 8.240 nan 0.000 0.480 200 L N 4.738 125.867 121.223 -0.156 0.000 2.342 200 L HA 0.513 4.857 4.340 0.007 0.000 0.276 200 L C -1.198 175.584 176.870 -0.146 0.000 0.997 200 L CA -0.883 53.878 54.840 -0.132 0.000 0.838 200 L CB 0.883 42.747 42.059 -0.324 0.000 1.224 200 L HN 0.813 nan 8.230 nan 0.000 0.416 201 L N 6.042 127.211 121.223 -0.091 0.000 2.278 201 L HA 0.368 4.713 4.340 0.007 0.000 0.287 201 L C -0.165 176.685 176.870 -0.032 0.000 1.072 201 L CA -0.123 54.650 54.840 -0.112 0.000 0.819 201 L CB 1.141 43.112 42.059 -0.146 0.000 1.176 201 L HN 0.480 nan 8.230 nan 0.000 0.435 202 L N 4.463 125.656 121.223 -0.049 0.000 2.296 202 L HA 0.484 4.829 4.340 0.007 0.000 0.286 202 L C -0.236 176.662 176.870 0.046 0.000 1.023 202 L CA -0.284 54.581 54.840 0.041 0.000 0.812 202 L CB 1.653 43.730 42.059 0.032 0.000 1.223 202 L HN 0.621 nan 8.230 nan 0.000 0.421 203 N N 1.986 120.754 118.700 0.112 0.000 2.380 203 N HA 0.250 4.994 4.740 0.007 0.000 0.290 203 N C 0.156 175.771 175.510 0.175 0.000 1.236 203 N CA -0.615 52.493 53.050 0.097 0.000 0.780 203 N CB 2.153 40.669 38.487 0.049 0.000 1.438 203 N HN 0.530 nan 8.380 nan 0.000 0.491 204 K N 0.258 120.755 120.400 0.161 0.000 2.525 204 K HA 0.042 4.366 4.320 0.007 0.000 0.192 204 K C 0.662 177.353 176.600 0.152 0.000 1.029 204 K CA 0.978 57.361 56.287 0.160 0.000 1.029 204 K CB 0.396 32.971 32.500 0.124 0.000 0.814 204 K HN 0.471 nan 8.250 nan 0.000 0.503 205 Q N 0.667 120.556 119.800 0.148 0.000 2.377 205 Q HA 0.073 4.417 4.340 0.007 0.000 0.193 205 Q C 0.111 176.186 176.000 0.125 0.000 0.986 205 Q CA 0.588 56.462 55.803 0.119 0.000 0.851 205 Q CB 0.239 29.037 28.738 0.099 0.000 0.986 205 Q HN 0.370 nan 8.270 nan 0.000 0.559 206 N N -0.313 118.441 118.700 0.090 0.000 3.002 206 N HA 0.642 5.386 4.740 0.007 0.000 0.331 206 N C -0.931 174.644 175.510 0.108 0.000 1.384 206 N CA -0.716 52.339 53.050 0.008 0.000 0.780 206 N CB 0.796 39.212 38.487 -0.119 0.000 1.492 206 N HN 0.181 nan 8.380 nan 0.000 0.608 207 F N -3.860 116.103 119.950 0.021 0.000 2.773 207 F HA 0.709 5.240 4.527 0.007 0.000 0.314 207 F C -1.875 173.916 175.800 -0.014 0.000 1.160 207 F CA -1.014 56.979 58.000 -0.012 0.000 0.920 207 F CB 1.504 40.501 39.000 -0.005 0.000 1.323 207 F HN 0.315 nan 8.300 nan 0.000 0.457 208 K N 1.317 121.887 120.400 0.284 0.000 2.550 208 K HA 0.517 4.841 4.320 0.007 0.000 0.252 208 K C -2.304 174.424 176.600 0.213 0.000 0.943 208 K CA -0.515 55.880 56.287 0.180 0.000 0.806 208 K CB 3.017 35.519 32.500 0.004 0.000 1.289 208 K HN 0.660 nan 8.250 nan 0.000 0.435 209 F N 0.962 120.963 119.950 0.084 0.000 2.538 209 F HA 0.811 5.343 4.527 0.007 0.000 0.325 209 F C 0.096 175.896 175.800 0.001 0.000 1.066 209 F CA 0.090 58.082 58.000 -0.014 0.000 0.946 209 F CB 2.093 41.091 39.000 -0.003 0.000 1.199 209 F HN 0.677 nan 8.300 nan 0.000 0.473 210 G N 3.354 111.400 108.800 -1.257 0.000 2.341 210 G HA2 0.149 4.113 3.960 0.007 0.000 0.293 210 G HA3 0.149 4.113 3.960 0.007 0.000 0.293 210 G C -1.804 172.715 174.900 -0.636 0.000 1.298 210 G CA -1.103 43.502 45.100 -0.826 0.000 0.868 210 G HN 0.674 nan 8.290 nan 0.000 0.540 211 E N -0.052 119.943 120.200 -0.342 0.000 2.373 211 E HA 0.306 4.660 4.350 0.007 0.000 0.267 211 E C 1.154 177.656 176.600 -0.163 0.000 1.032 211 E CA 0.295 56.568 56.400 -0.212 0.000 0.889 211 E CB 1.032 30.662 29.700 -0.116 0.000 0.984 211 E HN 0.416 nan 8.360 nan 0.000 0.425 212 T N 2.852 117.335 114.554 -0.118 0.000 2.699 212 T HA -0.174 4.180 4.350 0.007 0.000 0.268 212 T C 1.603 176.284 174.700 -0.032 0.000 1.036 212 T CA 0.954 63.011 62.100 -0.072 0.000 1.147 212 T CB 0.014 68.863 68.868 -0.032 0.000 0.862 212 T HN 0.310 nan 8.240 nan 0.000 0.446 213 R N 1.224 121.709 120.500 -0.025 0.000 2.159 213 R HA 0.008 4.352 4.340 0.007 0.000 0.237 213 R C 1.883 178.178 176.300 -0.008 0.000 1.131 213 R CA 1.234 57.332 56.100 -0.005 0.000 0.982 213 R CB -0.672 29.622 30.300 -0.009 0.000 0.868 213 R HN 0.621 nan 8.270 nan 0.000 0.453 214 N N -0.431 118.248 118.700 -0.036 0.000 2.387 214 N HA 0.109 4.853 4.740 0.007 0.000 0.176 214 N C 1.791 177.275 175.510 -0.043 0.000 1.022 214 N CA 0.274 53.302 53.050 -0.037 0.000 0.883 214 N CB 0.235 38.690 38.487 -0.052 0.000 1.019 214 N HN 0.066 nan 8.380 nan 0.000 0.435 215 I N 1.049 121.576 120.570 -0.071 0.000 2.480 215 I HA -0.036 4.138 4.170 0.007 0.000 0.251 215 I C 0.432 176.506 176.117 -0.073 0.000 1.124 215 I CA 0.513 61.762 61.300 -0.085 0.000 1.444 215 I CB 0.133 38.052 38.000 -0.134 0.000 1.098 215 I HN 0.089 nan 8.210 nan 0.000 0.428 216 L N 3.236 124.435 121.223 -0.041 0.000 2.448 216 L HA 0.099 4.444 4.340 0.007 0.000 0.278 216 L C 0.234 177.204 176.870 0.168 0.000 1.201 216 L CA 0.066 54.892 54.840 -0.024 0.000 1.036 216 L CB -0.606 41.480 42.059 0.044 0.000 1.325 216 L HN 0.311 nan 8.230 nan 0.000 0.441 217 T N -2.746 111.858 114.554 0.084 0.000 2.906 217 T HA 0.275 4.629 4.350 0.007 0.000 0.295 217 T C 0.974 175.791 174.700 0.196 0.000 1.075 217 T CA -0.670 61.548 62.100 0.197 0.000 1.005 217 T CB 1.872 70.785 68.868 0.075 0.000 1.136 217 T HN 0.188 nan 8.240 nan 0.000 0.498 218 S N 0.196 116.057 115.700 0.269 0.000 2.370 218 S HA -0.153 4.321 4.470 0.007 0.000 0.226 218 S C 1.764 176.416 174.600 0.087 0.000 1.033 218 S CA 1.749 60.071 58.200 0.205 0.000 1.011 218 S CB -0.523 62.748 63.200 0.118 0.000 0.852 218 S HN 0.890 nan 8.310 nan 0.000 0.457 219 E N 1.366 121.597 120.200 0.050 0.000 2.038 219 E HA -0.192 4.162 4.350 0.007 0.000 0.195 219 E C 1.793 178.379 176.600 -0.023 0.000 1.000 219 E CA 1.470 57.880 56.400 0.016 0.000 0.803 219 E CB -0.255 29.450 29.700 0.009 0.000 0.750 219 E HN 0.596 nan 8.360 nan 0.000 0.448 220 N N -0.070 118.601 118.700 -0.048 0.000 2.120 220 N HA -0.138 4.606 4.740 0.007 0.000 0.188 220 N C 2.010 177.411 175.510 -0.182 0.000 1.024 220 N CA 0.989 53.973 53.050 -0.109 0.000 0.852 220 N CB -0.021 38.396 38.487 -0.116 0.000 1.003 220 N HN 0.170 nan 8.380 nan 0.000 0.424 221 L N 0.244 121.361 121.223 -0.176 0.000 2.109 221 L HA -0.102 4.242 4.340 0.007 0.000 0.207 221 L C 2.259 179.079 176.870 -0.083 0.000 1.086 221 L CA 0.983 55.690 54.840 -0.222 0.000 0.760 221 L CB -0.700 41.261 42.059 -0.163 0.000 0.910 221 L HN 0.201 nan 8.230 nan 0.000 0.437 222 T N 0.159 114.713 114.554 0.000 0.000 2.720 222 T HA -0.181 4.174 4.350 0.007 0.000 0.268 222 T C 1.997 176.681 174.700 -0.026 0.000 1.037 222 T CA 1.473 63.599 62.100 0.042 0.000 1.144 222 T CB -0.172 68.730 68.868 0.056 0.000 0.864 222 T HN 0.447 nan 8.240 nan 0.000 0.444 223 A N 0.889 123.661 122.820 -0.080 0.000 1.930 223 A HA 0.057 4.381 4.320 0.007 0.000 0.217 223 A C 2.217 179.629 177.584 -0.287 0.000 1.175 223 A CA 1.106 53.079 52.037 -0.107 0.000 0.627 223 A CB -0.645 18.307 19.000 -0.080 0.000 0.815 223 A HN 0.419 nan 8.150 nan 0.000 0.443 224 L N -1.674 119.320 121.223 -0.383 0.000 2.072 224 L HA 0.089 4.433 4.340 0.007 0.000 0.205 224 L C 1.910 178.339 176.870 -0.735 0.000 1.079 224 L CA 1.809 56.300 54.840 -0.581 0.000 0.752 224 L CB -0.496 41.134 42.059 -0.714 0.000 0.906 224 L HN 0.383 nan 8.230 nan 0.000 0.436 225 F N -1.447 118.304 119.950 -0.330 0.000 2.754 225 F HA 0.087 4.617 4.527 0.005 0.000 0.297 225 F C 0.620 176.325 175.800 -0.157 0.000 1.122 225 F CA 0.105 57.967 58.000 -0.230 0.000 1.400 225 F CB 0.054 38.992 39.000 -0.104 0.000 1.117 225 F HN 0.175 nan 8.300 nan 0.000 0.587 226 H N -0.144 119.015 119.070 0.148 0.000 2.839 226 H HA -0.145 4.414 4.556 0.005 0.000 0.298 226 H C -0.651 174.739 175.328 0.105 0.000 1.224 226 H CA 0.584 56.693 56.048 0.101 0.000 1.144 226 H CB -1.886 27.930 29.762 0.089 0.000 1.372 226 H HN 0.263 nan 8.280 nan 0.000 0.408 227 L N 0.220 121.551 121.223 0.179 0.000 2.549 227 L HA 0.479 4.823 4.340 0.007 0.000 0.259 227 L C -2.467 174.459 176.870 0.093 0.000 0.934 227 L CA -1.459 53.453 54.840 0.120 0.000 0.865 227 L CB 2.008 44.120 42.059 0.088 0.000 1.352 227 L HN -0.267 nan 8.230 nan 0.000 0.410 228 P HA 0.135 nan 4.420 nan 0.000 0.264 228 P C -1.204 176.146 177.300 0.083 0.000 1.193 228 P CA 0.034 63.182 63.100 0.081 0.000 0.763 228 P CB 0.474 32.219 31.700 0.075 0.000 0.810 229 M N 4.067 123.748 119.600 0.134 0.000 2.114 229 M HA 0.285 4.769 4.480 0.007 0.000 0.332 229 M C -0.484 175.974 176.300 0.264 0.000 1.014 229 M CA -0.842 54.566 55.300 0.180 0.000 0.956 229 M CB 0.759 33.480 32.600 0.202 0.000 1.551 229 M HN 0.254 nan 8.290 nan 0.000 0.427 230 F N 3.148 123.154 119.950 0.094 0.000 2.410 230 F HA 0.337 4.868 4.527 0.007 0.000 0.348 230 F C 0.390 176.218 175.800 0.046 0.000 1.106 230 F CA -0.277 57.761 58.000 0.064 0.000 1.163 230 F CB 0.621 39.635 39.000 0.023 0.000 1.129 230 F HN 0.610 nan 8.300 nan 0.000 0.516 231 E N 5.807 125.602 120.200 -0.674 0.000 2.171 231 E HA 0.329 4.684 4.350 0.007 0.000 0.271 231 E C -1.482 174.561 176.600 -0.929 0.000 0.916 231 E CA -0.629 55.298 56.400 -0.788 0.000 0.774 231 E CB 1.255 30.592 29.700 -0.605 0.000 1.128 231 E HN 0.791 nan 8.360 nan 0.000 0.403 232 Q N 3.323 122.758 119.800 -0.608 0.000 2.340 232 Q HA 0.195 4.539 4.340 0.007 0.000 0.276 232 Q C -1.437 174.425 176.000 -0.230 0.000 1.048 232 Q CA -0.922 54.664 55.803 -0.362 0.000 0.832 232 Q CB 1.707 30.398 28.738 -0.078 0.000 1.373 232 Q HN 0.455 nan 8.270 nan 0.000 0.409 233 Q N 1.612 121.307 119.800 -0.175 0.000 2.349 233 Q HA 0.512 4.856 4.340 0.007 0.000 0.254 233 Q C -0.929 174.962 176.000 -0.181 0.000 0.980 233 Q CA -0.039 55.675 55.803 -0.149 0.000 0.924 233 Q CB 1.535 30.234 28.738 -0.065 0.000 1.209 233 Q HN 0.611 nan 8.270 nan 0.000 0.445 234 A N 3.068 125.664 122.820 -0.373 0.000 2.295 234 A HA 0.575 4.899 4.320 0.007 0.000 0.318 234 A C -0.406 176.870 177.584 -0.513 0.000 1.134 234 A CA -0.490 51.266 52.037 -0.469 0.000 0.827 234 A CB 1.176 19.780 19.000 -0.659 0.000 1.136 234 A HN 0.688 nan 8.150 nan 0.000 0.493 235 Q N 0.051 119.708 119.800 -0.240 0.000 2.375 235 Q HA 0.562 4.907 4.340 0.007 0.000 0.271 235 Q C -2.333 173.728 176.000 0.101 0.000 1.074 235 Q CA -0.572 55.208 55.803 -0.037 0.000 0.808 235 Q CB 1.866 30.605 28.738 0.001 0.000 1.327 235 Q HN 0.754 nan 8.270 nan 0.000 0.441 236 Y N 3.742 124.104 120.300 0.103 0.000 2.445 236 Y HA 0.285 4.839 4.550 0.008 0.000 0.332 236 Y C -1.192 174.776 175.900 0.113 0.000 1.037 236 Y CA -0.544 57.634 58.100 0.130 0.000 1.296 236 Y CB 0.698 39.299 38.460 0.235 0.000 1.099 236 Y HN 0.756 nan 8.280 nan 0.000 0.496 237 K N 5.526 125.847 120.400 -0.131 0.000 4.418 237 K HA -0.308 4.017 4.320 0.007 0.000 0.285 237 K C 0.542 177.187 176.600 0.075 0.000 0.874 237 K CA 1.385 57.623 56.287 -0.081 0.000 0.844 237 K CB -0.772 31.622 32.500 -0.177 0.000 1.691 237 K HN 0.969 nan 8.250 nan 0.000 0.433 238 E N -2.620 117.624 120.200 0.073 0.000 4.005 238 E HA -0.221 4.134 4.350 0.007 0.000 0.349 238 E C -0.958 175.788 176.600 0.242 0.000 0.635 238 E CA 2.101 58.564 56.400 0.105 0.000 1.238 238 E CB -1.257 28.494 29.700 0.085 0.000 1.698 238 E HN 0.374 nan 8.360 nan 0.000 0.418 239 S N 0.930 116.817 115.700 0.312 0.000 2.442 239 S HA 0.648 5.122 4.470 0.007 0.000 0.297 239 S C -0.475 174.426 174.600 0.502 0.000 1.131 239 S CA -0.254 58.199 58.200 0.422 0.000 1.092 239 S CB 0.378 63.799 63.200 0.369 0.000 0.998 239 S HN 0.478 nan 8.310 nan 0.000 0.478 240 F N 1.929 121.974 119.950 0.158 0.000 2.520 240 F HA 0.912 5.443 4.527 0.008 0.000 0.322 240 F C -0.960 174.929 175.800 0.148 0.000 1.103 240 F CA -2.451 55.572 58.000 0.038 0.000 0.926 240 F CB 0.302 39.290 39.000 -0.020 0.000 1.154 240 F HN 0.470 nan 8.300 nan 0.000 0.453 241 F N -0.628 119.331 119.950 0.016 0.000 2.654 241 F HA 0.672 5.203 4.527 0.007 0.000 0.308 241 F C -0.508 175.283 175.800 -0.014 0.000 1.108 241 F CA -1.341 56.616 58.000 -0.073 0.000 0.957 241 F CB 1.137 40.102 39.000 -0.058 0.000 1.309 241 F HN 0.759 nan 8.300 nan 0.000 0.446 242 T N 0.398 115.032 114.554 0.133 0.000 2.907 242 T HA 0.420 4.775 4.350 0.007 0.000 0.298 242 T C -1.317 173.457 174.700 0.124 0.000 1.017 242 T CA 0.259 62.349 62.100 -0.016 0.000 1.118 242 T CB 0.096 68.897 68.868 -0.110 0.000 0.948 242 T HN 0.965 nan 8.240 nan 0.000 0.531 243 H N 2.653 121.607 119.070 -0.193 0.000 2.865 243 H HA 0.551 5.111 4.556 0.008 0.000 0.362 243 H C -1.731 173.456 175.328 -0.235 0.000 1.114 243 H CA -0.900 55.125 56.048 -0.038 0.000 1.208 243 H CB 0.829 30.646 29.762 0.091 0.000 1.727 243 H HN 0.574 nan 8.280 nan 0.000 0.534 244 F N 3.714 123.366 119.950 -0.496 0.000 2.480 244 F HA 0.527 5.060 4.527 0.009 0.000 0.329 244 F C -0.492 175.088 175.800 -0.367 0.000 1.091 244 F CA -0.956 56.867 58.000 -0.294 0.000 0.972 244 F CB 2.008 40.922 39.000 -0.144 0.000 1.150 244 F HN 0.343 nan 8.300 nan 0.000 0.467 245 V N 5.070 125.052 119.914 0.113 0.000 2.623 245 V HA 0.591 4.716 4.120 0.007 0.000 0.304 245 V C -2.535 173.582 176.094 0.039 0.000 1.054 245 V CA -2.517 59.836 62.300 0.089 0.000 0.882 245 V CB 2.326 34.270 31.823 0.202 0.000 1.002 245 V HN 0.520 nan 8.190 nan 0.000 0.424 246 P HA 0.176 nan 4.420 nan 0.000 0.276 246 P C -0.724 176.302 177.300 -0.456 0.000 1.243 246 P CA -0.278 62.623 63.100 -0.331 0.000 0.768 246 P CB 1.086 32.461 31.700 -0.542 0.000 0.856 247 L N 5.462 126.528 121.223 -0.261 0.000 2.387 247 L HA 0.227 4.571 4.340 0.007 0.000 0.267 247 L C 0.206 176.980 176.870 -0.160 0.000 1.197 247 L CA -0.638 54.097 54.840 -0.176 0.000 1.070 247 L CB -1.830 40.205 42.059 -0.040 0.000 1.349 247 L HN 0.283 nan 8.230 nan 0.000 0.422 248 Y N 1.603 121.917 120.300 0.022 0.000 2.480 248 Y HA 0.001 4.554 4.550 0.006 0.000 0.338 248 Y C 1.701 177.609 175.900 0.012 0.000 1.220 248 Y CA -0.203 57.908 58.100 0.018 0.000 1.430 248 Y CB 0.648 39.116 38.460 0.013 0.000 1.311 248 Y HN 0.419 nan 8.280 nan 0.000 0.575 249 K N 0.262 120.767 120.400 0.175 0.000 2.074 249 K HA -0.183 4.142 4.320 0.007 0.000 0.209 249 K C 1.868 178.519 176.600 0.086 0.000 1.048 249 K CA 2.090 58.436 56.287 0.098 0.000 0.926 249 K CB -0.397 32.149 32.500 0.077 0.000 0.713 249 K HN 0.847 nan 8.250 nan 0.000 0.444 250 T N -0.070 114.543 114.554 0.098 0.000 3.035 250 T HA -0.038 4.317 4.350 0.007 0.000 0.268 250 T C 1.797 176.538 174.700 0.069 0.000 1.109 250 T CA 0.522 62.658 62.100 0.060 0.000 1.119 250 T CB -0.106 68.777 68.868 0.024 0.000 0.900 250 T HN 0.114 nan 8.240 nan 0.000 0.503 251 L N -0.260 121.036 121.223 0.123 0.000 2.179 251 L HA 0.284 4.628 4.340 0.007 0.000 0.208 251 L C 1.106 178.000 176.870 0.040 0.000 1.096 251 L CA 0.664 55.568 54.840 0.106 0.000 0.779 251 L CB -0.140 42.021 42.059 0.170 0.000 0.922 251 L HN 0.310 nan 8.230 nan 0.000 0.443 252 L N 0.000 121.241 121.223 0.030 0.000 2.949 252 L HA 0.000 4.344 4.340 0.007 0.000 0.249 252 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 252 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502