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 2eph_1_A DATA FIRST_RESID 4 DATA SEQUENCE TEYMNAPKKL PADVAEELAT TAQKLVQAGK GILAADESTQ TIKKRFDNIK DATA SEQUENCE LENTIENRAS YRDLLFGTKG LGKFISGAIL FEETLFQKNE AGVPMVNLLH DATA SEQUENCE NENIIPGIKV DKGLVNIPCT DEEKSTQGLD GLAERCKEYY KAGARFAKWR DATA SEQUENCE TVLVIDTAKG KPTDLSIHET AWGLARYASI CQQNRLVPIV EPEILADGPH DATA SEQUENCE SIEVCAVVTQ KVLSCVFKAL QENGVLLEGA LLKPNMVTAG YECTAKTTTQ DATA SEQUENCE DVGFLTVRTL RRTVPPALPG VVFLSGGQSE EEASVNLNSI NALGPHPWAL DATA SEQUENCE TFSYGRALQA SVLNTWQGKK ENVAKAREVL LQRAEANSLA TYGKYKGGXX DATA SEQUENCE XXXAGASLYE KKY 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.716 174.700 0.027 0.000 1.109 4 T CA 0.000 62.108 62.100 0.013 0.000 1.349 4 T CB 0.000 68.871 68.868 0.004 0.000 0.612 5 E N 0.572 120.792 120.200 0.034 0.000 2.664 5 E HA 0.347 4.685 4.350 -0.020 0.000 0.245 5 E C -1.009 175.648 176.600 0.095 0.000 1.016 5 E CA -0.910 55.531 56.400 0.067 0.000 0.963 5 E CB 0.427 30.167 29.700 0.066 0.000 1.360 5 E HN 0.692 nan 8.360 nan 0.000 0.472 6 Y N 1.289 121.591 120.300 0.002 0.000 2.587 6 Y HA 0.036 4.576 4.550 -0.016 0.000 0.344 6 Y C 1.271 177.174 175.900 0.005 0.000 1.061 6 Y CA 0.008 58.111 58.100 0.004 0.000 1.370 6 Y CB 0.459 38.922 38.460 0.005 0.000 1.163 6 Y HN 0.333 nan 8.280 nan 0.000 0.527 7 M N 3.362 122.752 119.600 -0.350 0.000 2.288 7 M HA -0.084 4.384 4.480 -0.020 0.000 0.266 7 M C 0.753 176.893 176.300 -0.267 0.000 1.072 7 M CA 0.815 55.975 55.300 -0.234 0.000 1.132 7 M CB -0.826 31.666 32.600 -0.180 0.000 1.386 7 M HN 0.611 nan 8.290 nan 0.000 0.432 8 N N 1.882 120.265 118.700 -0.528 0.000 3.245 8 N HA 0.382 5.110 4.740 -0.020 0.000 0.296 8 N C -1.408 174.091 175.510 -0.017 0.000 1.254 8 N CA -0.033 52.854 53.050 -0.271 0.000 1.190 8 N CB -0.075 38.247 38.487 -0.275 0.000 1.460 8 N HN 0.205 nan 8.380 nan 0.000 0.538 9 A N 1.329 124.174 122.820 0.042 0.000 2.577 9 A HA 0.545 4.852 4.320 -0.020 0.000 0.297 9 A C -2.726 174.896 177.584 0.063 0.000 1.060 9 A CA -1.099 51.010 52.037 0.121 0.000 0.697 9 A CB 0.517 19.654 19.000 0.228 0.000 1.281 9 A HN 0.298 nan 8.150 nan 0.000 0.402 10 P HA 0.197 nan 4.420 nan 0.000 0.266 10 P C -0.389 176.921 177.300 0.017 0.000 1.195 10 P CA 0.143 63.255 63.100 0.021 0.000 0.768 10 P CB 0.419 32.122 31.700 0.005 0.000 0.838 11 K N 2.064 122.465 120.400 0.002 0.000 2.180 11 K HA 0.185 4.493 4.320 -0.020 0.000 0.251 11 K C 0.245 176.840 176.600 -0.008 0.000 1.014 11 K CA -0.346 55.941 56.287 -0.000 0.000 0.913 11 K CB 0.445 32.940 32.500 -0.009 0.000 1.008 11 K HN 0.353 nan 8.250 nan 0.000 0.490 12 K N 0.821 121.217 120.400 -0.006 0.000 2.126 12 K HA 0.192 4.500 4.320 -0.020 0.000 0.257 12 K C -0.192 176.394 176.600 -0.022 0.000 1.007 12 K CA -0.796 55.484 56.287 -0.012 0.000 0.928 12 K CB 0.354 32.851 32.500 -0.005 0.000 1.013 12 K HN 0.165 nan 8.250 nan 0.000 0.473 13 L N 3.003 124.209 121.223 -0.027 0.000 2.436 13 L HA 0.250 4.578 4.340 -0.020 0.000 0.265 13 L C -2.019 174.833 176.870 -0.030 0.000 1.168 13 L CA -1.885 52.934 54.840 -0.035 0.000 0.815 13 L CB -0.099 41.935 42.059 -0.041 0.000 1.109 13 L HN 0.566 nan 8.230 nan 0.000 0.462 14 P HA 0.061 nan 4.420 nan 0.000 0.268 14 P C -0.019 177.266 177.300 -0.026 0.000 1.204 14 P CA -0.138 62.944 63.100 -0.029 0.000 0.768 14 P CB 0.610 32.289 31.700 -0.035 0.000 0.842 15 A N 3.756 126.564 122.820 -0.020 0.000 1.997 15 A HA -0.244 4.063 4.320 -0.020 0.000 0.221 15 A C 1.730 179.304 177.584 -0.016 0.000 1.172 15 A CA 1.960 53.987 52.037 -0.016 0.000 0.645 15 A CB -0.852 18.141 19.000 -0.012 0.000 0.813 15 A HN 0.572 nan 8.150 nan 0.000 0.454 16 D N -0.258 120.130 120.400 -0.020 0.000 2.084 16 D HA -0.128 4.500 4.640 -0.020 0.000 0.196 16 D C 2.225 178.512 176.300 -0.022 0.000 0.985 16 D CA 2.008 55.996 54.000 -0.019 0.000 0.826 16 D CB -0.805 39.980 40.800 -0.024 0.000 0.978 16 D HN 0.539 nan 8.370 nan 0.000 0.456 17 V N -0.120 119.774 119.914 -0.034 0.000 2.488 17 V HA 0.089 4.197 4.120 -0.020 0.000 0.246 17 V C 2.349 178.426 176.094 -0.028 0.000 1.046 17 V CA 1.513 63.789 62.300 -0.041 0.000 1.053 17 V CB -0.589 31.195 31.823 -0.066 0.000 0.679 17 V HN 0.101 nan 8.190 nan 0.000 0.458 18 A N 0.231 123.035 122.820 -0.027 0.000 1.908 18 A HA -0.260 4.048 4.320 -0.020 0.000 0.218 18 A C 2.312 179.888 177.584 -0.013 0.000 1.181 18 A CA 2.162 54.186 52.037 -0.023 0.000 0.627 18 A CB -0.750 18.238 19.000 -0.021 0.000 0.818 18 A HN 0.729 nan 8.150 nan 0.000 0.445 19 E N -0.578 119.616 120.200 -0.010 0.000 2.072 19 E HA -0.233 4.105 4.350 -0.020 0.000 0.191 19 E C 2.064 178.665 176.600 0.002 0.000 0.985 19 E CA 1.277 57.675 56.400 -0.004 0.000 0.801 19 E CB -0.128 29.570 29.700 -0.003 0.000 0.750 19 E HN 0.778 nan 8.360 nan 0.000 0.452 20 E N 0.284 120.489 120.200 0.008 0.000 2.072 20 E HA -0.188 4.149 4.350 -0.020 0.000 0.191 20 E C 2.283 178.900 176.600 0.028 0.000 0.985 20 E CA 0.832 57.248 56.400 0.026 0.000 0.801 20 E CB -0.032 29.695 29.700 0.045 0.000 0.750 20 E HN 0.265 nan 8.360 nan 0.000 0.452 21 L N 0.489 121.722 121.223 0.016 0.000 2.042 21 L HA -0.188 4.140 4.340 -0.020 0.000 0.210 21 L C 2.682 179.551 176.870 -0.001 0.000 1.076 21 L CA 1.243 56.090 54.840 0.011 0.000 0.749 21 L CB -0.486 41.568 42.059 -0.009 0.000 0.893 21 L HN 0.216 nan 8.230 nan 0.000 0.432 22 A N -0.615 122.201 122.820 -0.005 0.000 1.902 22 A HA -0.191 4.117 4.320 -0.020 0.000 0.217 22 A C 2.380 179.958 177.584 -0.010 0.000 1.181 22 A CA 2.297 54.329 52.037 -0.009 0.000 0.623 22 A CB -0.895 18.101 19.000 -0.006 0.000 0.818 22 A HN 0.389 nan 8.150 nan 0.000 0.443 23 T N -0.141 114.410 114.554 -0.004 0.000 2.708 23 T HA -0.112 4.226 4.350 -0.020 0.000 0.266 23 T C 2.027 176.719 174.700 -0.014 0.000 1.037 23 T CA 1.958 64.055 62.100 -0.006 0.000 1.146 23 T CB -0.535 68.335 68.868 0.003 0.000 0.865 23 T HN 0.575 nan 8.240 nan 0.000 0.435 24 T N 2.077 116.628 114.554 -0.005 0.000 2.746 24 T HA -0.018 4.319 4.350 -0.020 0.000 0.267 24 T C 2.410 177.071 174.700 -0.065 0.000 1.039 24 T CA 1.138 63.229 62.100 -0.014 0.000 1.142 24 T CB -0.559 68.328 68.868 0.031 0.000 0.866 24 T HN 0.420 nan 8.240 nan 0.000 0.444 25 A N 1.535 124.320 122.820 -0.059 0.000 1.902 25 A HA -0.159 4.149 4.320 -0.020 0.000 0.217 25 A C 2.402 179.930 177.584 -0.094 0.000 1.181 25 A CA 1.247 53.229 52.037 -0.091 0.000 0.623 25 A CB -0.535 18.430 19.000 -0.060 0.000 0.818 25 A HN 0.409 nan 8.150 nan 0.000 0.443 26 Q N -0.244 119.520 119.800 -0.060 0.000 2.050 26 Q HA -0.160 4.168 4.340 -0.020 0.000 0.202 26 Q C 2.060 178.019 176.000 -0.068 0.000 0.980 26 Q CA 1.586 57.359 55.803 -0.050 0.000 0.840 26 Q CB -0.308 28.413 28.738 -0.027 0.000 0.898 26 Q HN 0.676 nan 8.270 nan 0.000 0.424 27 K N 0.249 120.608 120.400 -0.070 0.000 2.103 27 K HA -0.133 4.175 4.320 -0.020 0.000 0.207 27 K C 2.024 178.547 176.600 -0.128 0.000 1.048 27 K CA 0.682 56.922 56.287 -0.078 0.000 0.930 27 K CB -0.045 32.419 32.500 -0.060 0.000 0.716 27 K HN 0.044 nan 8.250 nan 0.000 0.444 28 L N 0.252 121.366 121.223 -0.180 0.000 2.191 28 L HA -0.112 4.216 4.340 -0.020 0.000 0.212 28 L C 1.689 178.398 176.870 -0.268 0.000 1.103 28 L CA 1.461 56.130 54.840 -0.284 0.000 0.769 28 L CB -0.383 41.424 42.059 -0.420 0.000 0.908 28 L HN 0.051 nan 8.230 nan 0.000 0.438 29 V N -3.832 115.964 119.914 -0.196 0.000 2.940 29 V HA 0.293 4.401 4.120 -0.020 0.000 0.366 29 V C 0.719 176.745 176.094 -0.113 0.000 1.353 29 V CA -0.767 61.428 62.300 -0.175 0.000 1.232 29 V CB -0.617 31.122 31.823 -0.140 0.000 1.278 29 V HN 0.223 nan 8.190 nan 0.000 0.546 30 Q N 1.751 121.488 119.800 -0.105 0.000 2.394 30 Q HA 0.369 4.697 4.340 -0.020 0.000 0.303 30 Q C 0.914 176.892 176.000 -0.038 0.000 1.117 30 Q CA 0.637 56.406 55.803 -0.056 0.000 0.966 30 Q CB 0.643 29.350 28.738 -0.052 0.000 1.275 30 Q HN 0.867 nan 8.270 nan 0.000 0.429 31 A N 1.592 124.423 122.820 0.018 0.000 2.548 31 A HA 0.348 4.656 4.320 -0.020 0.000 0.247 31 A C 1.188 178.801 177.584 0.049 0.000 1.067 31 A CA 0.634 52.713 52.037 0.070 0.000 0.757 31 A CB -0.670 18.428 19.000 0.163 0.000 0.996 31 A HN 1.063 nan 8.150 nan 0.000 0.504 32 G N 1.853 110.567 108.800 -0.144 0.000 2.148 32 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.254 32 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.254 32 G C 0.150 175.027 174.900 -0.039 0.000 0.981 32 G CA 0.949 45.877 45.100 -0.286 0.000 0.670 32 G HN 0.891 nan 8.290 nan 0.000 0.528 33 K N -0.642 119.713 120.400 -0.075 0.000 2.395 33 K HA 0.737 5.045 4.320 -0.020 0.000 0.247 33 K C 0.346 176.705 176.600 -0.402 0.000 0.973 33 K CA -0.354 55.879 56.287 -0.091 0.000 0.828 33 K CB 2.244 34.691 32.500 -0.089 0.000 1.272 33 K HN 0.425 nan 8.250 nan 0.000 0.439 34 G N 0.583 108.961 108.800 -0.703 0.000 2.827 34 G HA2 0.601 4.549 3.960 -0.020 0.000 0.296 34 G HA3 0.601 4.549 3.960 -0.020 0.000 0.296 34 G C -1.334 173.106 174.900 -0.767 0.000 1.362 34 G CA -0.786 43.427 45.100 -1.478 0.000 0.809 34 G HN 0.417 nan 8.290 nan 0.000 0.522 35 I N 0.301 120.487 120.570 -0.639 0.000 2.460 35 I HA 0.366 4.524 4.170 -0.020 0.000 0.298 35 I C -0.760 175.385 176.117 0.047 0.000 0.989 35 I CA -0.771 60.405 61.300 -0.207 0.000 1.173 35 I CB 1.987 39.876 38.000 -0.185 0.000 1.338 35 I HN 0.270 nan 8.210 nan 0.000 0.456 36 L N 6.662 127.954 121.223 0.115 0.000 2.257 36 L HA 0.555 4.883 4.340 -0.020 0.000 0.290 36 L C 0.150 177.125 176.870 0.174 0.000 1.044 36 L CA -0.206 54.747 54.840 0.188 0.000 0.810 36 L CB 0.902 43.070 42.059 0.181 0.000 1.193 36 L HN 0.658 nan 8.230 nan 0.000 0.425 37 A N 5.050 127.985 122.820 0.191 0.000 2.666 37 A HA 0.628 4.936 4.320 -0.020 0.000 0.312 37 A C 0.704 178.384 177.584 0.160 0.000 1.471 37 A CA 0.196 52.333 52.037 0.166 0.000 1.134 37 A CB -0.337 18.762 19.000 0.165 0.000 1.129 37 A HN 1.073 nan 8.150 nan 0.000 0.539 38 A N 2.785 125.709 122.820 0.172 0.000 2.708 38 A HA 0.322 4.630 4.320 -0.020 0.000 0.293 38 A C 0.657 178.340 177.584 0.166 0.000 1.303 38 A CA 0.227 52.376 52.037 0.188 0.000 0.949 38 A CB -0.131 19.057 19.000 0.314 0.000 1.121 38 A HN 0.740 nan 8.150 nan 0.000 0.542 39 D N -0.345 120.130 120.400 0.126 0.000 2.395 39 D HA 0.065 4.692 4.640 -0.020 0.000 0.226 39 D C -0.518 175.835 176.300 0.089 0.000 1.146 39 D CA -0.117 53.962 54.000 0.132 0.000 0.830 39 D CB -0.024 40.836 40.800 0.101 0.000 0.958 39 D HN 0.329 nan 8.370 nan 0.000 0.501 40 E N 1.042 121.253 120.200 0.020 0.000 2.376 40 E HA 0.155 4.493 4.350 -0.020 0.000 0.266 40 E C 0.723 177.141 176.600 -0.304 0.000 1.009 40 E CA -0.208 56.129 56.400 -0.105 0.000 0.902 40 E CB 0.928 30.569 29.700 -0.099 0.000 0.972 40 E HN 0.282 nan 8.360 nan 0.000 0.439 41 S N 1.724 117.108 115.700 -0.527 0.000 2.633 41 S HA 0.080 4.538 4.470 -0.020 0.000 0.257 41 S C 1.063 175.293 174.600 -0.616 0.000 1.265 41 S CA -0.225 57.312 58.200 -1.105 0.000 0.980 41 S CB 0.756 63.406 63.200 -0.916 0.000 1.017 41 S HN 0.490 nan 8.310 nan 0.000 0.577 42 T N 1.101 115.331 114.554 -0.540 0.000 2.746 42 T HA -0.124 4.214 4.350 -0.020 0.000 0.267 42 T C 1.986 176.586 174.700 -0.166 0.000 1.039 42 T CA 1.805 63.773 62.100 -0.220 0.000 1.142 42 T CB -0.519 68.296 68.868 -0.089 0.000 0.866 42 T HN 0.630 nan 8.240 nan 0.000 0.444 43 Q N 0.434 120.131 119.800 -0.172 0.000 2.124 43 Q HA -0.084 4.244 4.340 -0.020 0.000 0.202 43 Q C 2.611 178.530 176.000 -0.135 0.000 0.977 43 Q CA 1.597 57.329 55.803 -0.119 0.000 0.850 43 Q CB -0.343 28.337 28.738 -0.097 0.000 0.901 43 Q HN 0.528 nan 8.270 nan 0.000 0.429 44 T N 1.107 115.553 114.554 -0.179 0.000 2.812 44 T HA -0.056 4.282 4.350 -0.020 0.000 0.264 44 T C 1.755 176.333 174.700 -0.204 0.000 1.042 44 T CA 0.482 62.482 62.100 -0.167 0.000 1.140 44 T CB -0.029 68.741 68.868 -0.164 0.000 0.870 44 T HN 0.136 nan 8.240 nan 0.000 0.445 45 I N 1.528 121.942 120.570 -0.261 0.000 2.614 45 I HA -0.046 4.111 4.170 -0.020 0.000 0.258 45 I C 2.335 178.160 176.117 -0.487 0.000 1.189 45 I CA 1.122 62.176 61.300 -0.410 0.000 1.462 45 I CB -0.580 37.182 38.000 -0.396 0.000 1.092 45 I HN 0.146 nan 8.210 nan 0.000 0.442 46 K N 1.382 121.646 120.400 -0.226 0.000 2.097 46 K HA -0.229 4.079 4.320 -0.020 0.000 0.206 46 K C 1.995 178.553 176.600 -0.069 0.000 1.049 46 K CA 1.352 57.596 56.287 -0.072 0.000 0.933 46 K CB -0.131 32.357 32.500 -0.021 0.000 0.717 46 K HN 0.257 nan 8.250 nan 0.000 0.442 47 K N 0.057 120.391 120.400 -0.110 0.000 2.148 47 K HA -0.110 4.198 4.320 -0.020 0.000 0.204 47 K C 2.160 178.702 176.600 -0.097 0.000 1.050 47 K CA 0.900 57.137 56.287 -0.083 0.000 0.942 47 K CB 0.092 32.542 32.500 -0.083 0.000 0.724 47 K HN -0.082 nan 8.250 nan 0.000 0.446 48 R N -0.109 120.279 120.500 -0.188 0.000 2.075 48 R HA -0.047 4.281 4.340 -0.020 0.000 0.232 48 R C 1.856 178.096 176.300 -0.100 0.000 1.126 48 R CA 1.229 57.205 56.100 -0.207 0.000 0.963 48 R CB -0.556 29.529 30.300 -0.358 0.000 0.858 48 R HN 0.156 nan 8.270 nan 0.000 0.435 49 F N 0.929 120.832 119.950 -0.078 0.000 2.407 49 F HA -0.061 4.455 4.527 -0.020 0.000 0.299 49 F C 1.787 177.545 175.800 -0.070 0.000 1.097 49 F CA 0.487 58.441 58.000 -0.077 0.000 1.422 49 F CB -0.523 38.439 39.000 -0.063 0.000 1.067 49 F HN 0.019 nan 8.300 nan 0.000 0.539 50 D N 0.345 120.809 120.400 0.107 0.000 2.104 50 D HA -0.176 4.452 4.640 -0.020 0.000 0.194 50 D C 1.757 178.069 176.300 0.020 0.000 0.994 50 D CA 1.256 55.281 54.000 0.041 0.000 0.830 50 D CB -0.436 40.371 40.800 0.012 0.000 0.959 50 D HN 0.233 nan 8.370 nan 0.000 0.452 51 N N 0.534 119.243 118.700 0.014 0.000 2.205 51 N HA -0.115 4.613 4.740 -0.020 0.000 0.186 51 N C 1.501 177.014 175.510 0.004 0.000 1.015 51 N CA 0.663 53.714 53.050 0.002 0.000 0.862 51 N CB -0.224 38.259 38.487 -0.007 0.000 0.986 51 N HN 0.432 nan 8.380 nan 0.000 0.429 52 I N -2.720 117.862 120.570 0.021 0.000 3.805 52 I HA 0.281 4.439 4.170 -0.020 0.000 0.337 52 I C -0.636 175.450 176.117 -0.052 0.000 1.539 52 I CA -0.488 60.805 61.300 -0.012 0.000 1.176 52 I CB -0.088 37.913 38.000 0.003 0.000 1.248 52 I HN -0.170 nan 8.210 nan 0.000 0.437 53 K N 1.515 121.895 120.400 -0.033 0.000 3.679 53 K HA -0.188 4.120 4.320 -0.020 0.000 0.274 53 K C -0.521 176.025 176.600 -0.091 0.000 0.839 53 K CA 0.505 56.763 56.287 -0.049 0.000 0.663 53 K CB -1.093 31.375 32.500 -0.054 0.000 1.638 53 K HN 0.475 nan 8.250 nan 0.000 0.443 54 L N 0.318 121.484 121.223 -0.095 0.000 2.342 54 L HA 0.299 4.627 4.340 -0.020 0.000 0.271 54 L C -0.133 176.634 176.870 -0.172 0.000 1.008 54 L CA -0.612 54.100 54.840 -0.214 0.000 0.818 54 L CB 1.810 43.627 42.059 -0.403 0.000 1.296 54 L HN 0.104 nan 8.230 nan 0.000 0.427 55 E N 2.027 122.107 120.200 -0.200 0.000 2.324 55 E HA 0.050 4.388 4.350 -0.020 0.000 0.271 55 E C -0.370 176.153 176.600 -0.128 0.000 1.028 55 E CA 0.326 56.653 56.400 -0.121 0.000 0.890 55 E CB 0.347 29.984 29.700 -0.105 0.000 1.004 55 E HN 0.458 nan 8.360 nan 0.000 0.431 56 N N 3.580 122.303 118.700 0.038 0.000 2.971 56 N HA 0.032 4.760 4.740 -0.020 0.000 0.294 56 N C -1.183 174.392 175.510 0.109 0.000 1.210 56 N CA 0.022 53.189 53.050 0.195 0.000 1.157 56 N CB -0.106 38.533 38.487 0.252 0.000 1.450 56 N HN 0.499 nan 8.380 nan 0.000 0.527 57 T N -1.661 112.919 114.554 0.044 0.000 2.937 57 T HA 0.397 4.735 4.350 -0.020 0.000 0.283 57 T C 1.691 176.445 174.700 0.089 0.000 1.012 57 T CA -0.802 61.327 62.100 0.047 0.000 0.997 57 T CB 0.678 69.547 68.868 0.003 0.000 1.136 57 T HN 0.142 nan 8.240 nan 0.000 0.551 58 I N 0.256 120.875 120.570 0.082 0.000 2.394 58 I HA -0.091 4.067 4.170 -0.020 0.000 0.251 58 I C 2.456 178.632 176.117 0.098 0.000 1.136 58 I CA 1.176 62.538 61.300 0.102 0.000 1.425 58 I CB -0.451 37.600 38.000 0.086 0.000 1.079 58 I HN 0.669 nan 8.210 nan 0.000 0.425 59 E N 0.937 121.176 120.200 0.064 0.000 2.047 59 E HA -0.151 4.187 4.350 -0.020 0.000 0.191 59 E C 1.965 178.609 176.600 0.073 0.000 0.987 59 E CA 1.042 57.476 56.400 0.057 0.000 0.799 59 E CB -0.199 29.516 29.700 0.025 0.000 0.752 59 E HN 0.402 nan 8.360 nan 0.000 0.449 60 N N 0.453 119.171 118.700 0.030 0.000 2.142 60 N HA -0.086 4.642 4.740 -0.020 0.000 0.186 60 N C 1.731 177.372 175.510 0.219 0.000 1.023 60 N CA 0.807 53.856 53.050 -0.002 0.000 0.852 60 N CB -0.096 38.177 38.487 -0.357 0.000 0.998 60 N HN 0.121 nan 8.380 nan 0.000 0.424 61 R N 1.004 121.681 120.500 0.294 0.000 2.073 61 R HA -0.019 4.309 4.340 -0.020 0.000 0.234 61 R C 2.298 178.758 176.300 0.268 0.000 1.134 61 R CA 1.373 57.724 56.100 0.420 0.000 0.952 61 R CB -0.391 30.102 30.300 0.322 0.000 0.850 61 R HN 0.172 nan 8.270 nan 0.000 0.433 62 A N 0.709 123.635 122.820 0.177 0.000 1.902 62 A HA -0.161 4.147 4.320 -0.020 0.000 0.217 62 A C 2.244 179.871 177.584 0.071 0.000 1.181 62 A CA 1.851 53.952 52.037 0.106 0.000 0.623 62 A CB -0.436 18.622 19.000 0.098 0.000 0.818 62 A HN 0.253 nan 8.150 nan 0.000 0.443 63 S N -1.735 114.047 115.700 0.136 0.000 2.383 63 S HA -0.133 4.325 4.470 -0.020 0.000 0.227 63 S C 1.847 176.482 174.600 0.059 0.000 1.026 63 S CA 1.366 59.653 58.200 0.145 0.000 0.981 63 S CB -0.503 62.858 63.200 0.270 0.000 0.818 63 S HN 0.711 nan 8.310 nan 0.000 0.472 64 Y N 2.485 122.778 120.300 -0.011 0.000 2.200 64 Y HA -0.017 4.521 4.550 -0.020 0.000 0.290 64 Y C 2.168 177.835 175.900 -0.388 0.000 1.137 64 Y CA 1.327 59.239 58.100 -0.314 0.000 1.163 64 Y CB -0.279 38.213 38.460 0.054 0.000 0.988 64 Y HN -0.037 nan 8.280 nan 0.000 0.518 65 R N 0.674 120.855 120.500 -0.532 0.000 2.115 65 R HA -0.086 4.241 4.340 -0.020 0.000 0.230 65 R C 1.925 177.672 176.300 -0.923 0.000 1.111 65 R CA 1.450 56.976 56.100 -0.957 0.000 0.976 65 R CB -0.985 28.960 30.300 -0.591 0.000 0.870 65 R HN 0.517 nan 8.270 nan 0.000 0.445 66 D N -0.032 120.111 120.400 -0.428 0.000 2.117 66 D HA -0.157 4.471 4.640 -0.020 0.000 0.197 66 D C 1.789 177.912 176.300 -0.294 0.000 0.987 66 D CA 0.916 54.767 54.000 -0.247 0.000 0.829 66 D CB -0.021 40.721 40.800 -0.098 0.000 0.961 66 D HN 0.191 nan 8.370 nan 0.000 0.460 67 L N -0.173 120.812 121.223 -0.398 0.000 2.012 67 L HA -0.172 4.156 4.340 -0.020 0.000 0.210 67 L C 2.316 178.947 176.870 -0.397 0.000 1.073 67 L CA 1.214 55.807 54.840 -0.412 0.000 0.748 67 L CB -0.213 41.460 42.059 -0.642 0.000 0.891 67 L HN 0.194 nan 8.230 nan 0.000 0.431 68 L N -1.291 119.567 121.223 -0.608 0.000 1.988 68 L HA -0.199 4.129 4.340 -0.020 0.000 0.207 68 L C 2.414 179.219 176.870 -0.108 0.000 1.071 68 L CA 1.157 55.733 54.840 -0.439 0.000 0.744 68 L CB -0.632 41.019 42.059 -0.680 0.000 0.893 68 L HN 0.218 nan 8.230 nan 0.000 0.433 69 F N -0.125 119.722 119.950 -0.173 0.000 2.558 69 F HA 0.085 4.600 4.527 -0.019 0.000 0.298 69 F C 2.306 178.053 175.800 -0.088 0.000 1.119 69 F CA 0.384 58.315 58.000 -0.116 0.000 1.451 69 F CB -1.591 37.340 39.000 -0.115 0.000 1.091 69 F HN -0.025 nan 8.300 nan 0.000 0.563 70 G N -0.603 108.223 108.800 0.043 0.000 2.920 70 G HA2 -0.059 3.889 3.960 -0.020 0.000 0.208 70 G HA3 -0.059 3.889 3.960 -0.020 0.000 0.208 70 G C 0.506 175.411 174.900 0.008 0.000 1.159 70 G CA 0.059 45.168 45.100 0.016 0.000 0.784 70 G HN 0.188 nan 8.290 nan 0.000 0.535 71 T N 1.276 115.836 114.554 0.010 0.000 2.784 71 T HA 0.223 4.561 4.350 -0.020 0.000 0.291 71 T C 0.394 175.107 174.700 0.022 0.000 0.942 71 T CA 0.035 62.144 62.100 0.015 0.000 1.161 71 T CB 1.218 70.102 68.868 0.028 0.000 0.885 71 T HN 0.169 nan 8.240 nan 0.000 0.534 72 K N 2.410 122.821 120.400 0.018 0.000 2.368 72 K HA 0.396 4.704 4.320 -0.020 0.000 0.282 72 K C 1.282 177.886 176.600 0.007 0.000 1.035 72 K CA 0.858 57.151 56.287 0.010 0.000 0.973 72 K CB -0.112 32.395 32.500 0.012 0.000 0.957 72 K HN 0.757 nan 8.250 nan 0.000 0.474 73 G N 3.313 112.097 108.800 -0.025 0.000 2.143 73 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.249 73 G HA3 -0.280 3.668 3.960 -0.020 0.000 0.249 73 G C 0.421 175.251 174.900 -0.118 0.000 0.981 73 G CA 0.353 45.406 45.100 -0.078 0.000 0.665 73 G HN 0.586 nan 8.290 nan 0.000 0.528 74 L N 1.183 122.386 121.223 -0.034 0.000 2.156 74 L HA 0.366 4.694 4.340 -0.020 0.000 0.208 74 L C 2.628 179.466 176.870 -0.052 0.000 1.095 74 L CA 2.883 57.737 54.840 0.023 0.000 0.770 74 L CB -0.702 41.400 42.059 0.071 0.000 0.914 74 L HN 0.299 nan 8.230 nan 0.000 0.439 75 G N -0.840 107.904 108.800 -0.094 0.000 2.470 75 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.220 75 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.220 75 G C 1.665 176.461 174.900 -0.173 0.000 1.121 75 G CA 0.583 45.621 45.100 -0.103 0.000 0.766 75 G HN 0.369 nan 8.290 nan 0.000 0.553 76 K N -0.647 119.534 120.400 -0.365 0.000 2.147 76 K HA -0.028 4.280 4.320 -0.020 0.000 0.205 76 K C 1.592 177.948 176.600 -0.406 0.000 1.049 76 K CA 0.973 56.946 56.287 -0.524 0.000 0.936 76 K CB -0.141 31.770 32.500 -0.982 0.000 0.722 76 K HN 0.460 nan 8.250 nan 0.000 0.446 77 F N -0.347 119.640 119.950 0.062 0.000 2.724 77 F HA 0.309 4.823 4.527 -0.021 0.000 0.306 77 F C 0.731 176.591 175.800 0.101 0.000 1.100 77 F CA -0.301 57.756 58.000 0.095 0.000 1.255 77 F CB 0.465 39.535 39.000 0.116 0.000 1.072 77 F HN -0.221 nan 8.300 nan 0.000 0.589 78 I N 0.389 121.053 120.570 0.157 0.000 2.466 78 I HA 0.162 4.320 4.170 -0.020 0.000 0.289 78 I C 0.925 177.024 176.117 -0.030 0.000 1.026 78 I CA -0.345 61.001 61.300 0.077 0.000 1.078 78 I CB 2.099 40.172 38.000 0.122 0.000 1.249 78 I HN -0.054 nan 8.210 nan 0.000 0.429 79 S N 3.454 119.094 115.700 -0.100 0.000 2.456 79 S HA 0.288 4.746 4.470 -0.020 0.000 0.224 79 S C 0.710 175.241 174.600 -0.115 0.000 1.035 79 S CA 0.140 58.267 58.200 -0.121 0.000 0.940 79 S CB 0.566 63.660 63.200 -0.177 0.000 0.799 79 S HN 0.753 nan 8.310 nan 0.000 0.508 80 G N -0.240 108.493 108.800 -0.111 0.000 2.704 80 G HA2 0.678 4.626 3.960 -0.020 0.000 0.293 80 G HA3 0.678 4.626 3.960 -0.020 0.000 0.293 80 G C -1.755 173.177 174.900 0.054 0.000 1.421 80 G CA -0.417 44.675 45.100 -0.013 0.000 0.870 80 G HN 0.670 nan 8.290 nan 0.000 0.492 81 A N 0.919 123.795 122.820 0.093 0.000 2.357 81 A HA 0.723 5.031 4.320 -0.020 0.000 0.295 81 A C -0.213 177.363 177.584 -0.012 0.000 1.121 81 A CA -0.577 51.450 52.037 -0.016 0.000 0.742 81 A CB 0.591 19.395 19.000 -0.327 0.000 1.181 81 A HN 0.683 nan 8.150 nan 0.000 0.454 82 I N 2.914 123.530 120.570 0.077 0.000 2.474 82 I HA 0.311 4.469 4.170 -0.020 0.000 0.287 82 I C -0.407 175.684 176.117 -0.042 0.000 1.048 82 I CA 0.038 61.316 61.300 -0.035 0.000 1.383 82 I CB 0.722 38.775 38.000 0.088 0.000 1.412 82 I HN 0.481 nan 8.210 nan 0.000 0.531 83 L N 5.454 126.603 121.223 -0.123 0.000 2.354 83 L HA 0.493 4.821 4.340 -0.020 0.000 0.264 83 L C -0.451 176.424 176.870 0.008 0.000 1.008 83 L CA -0.760 54.066 54.840 -0.024 0.000 0.819 83 L CB 2.173 44.173 42.059 -0.099 0.000 1.339 83 L HN 0.390 nan 8.230 nan 0.000 0.420 84 F N 0.959 120.886 119.950 -0.038 0.000 2.380 84 F HA 0.113 4.628 4.527 -0.020 0.000 0.325 84 F C 1.512 177.300 175.800 -0.020 0.000 1.136 84 F CA 0.131 58.109 58.000 -0.036 0.000 1.171 84 F CB 1.003 40.007 39.000 0.007 0.000 1.230 84 F HN 0.694 nan 8.300 nan 0.000 0.554 85 E N 2.026 121.740 120.200 -0.811 0.000 2.086 85 E HA -0.314 4.024 4.350 -0.020 0.000 0.200 85 E C 1.918 178.522 176.600 0.006 0.000 1.012 85 E CA 2.005 58.167 56.400 -0.396 0.000 0.812 85 E CB -0.248 29.176 29.700 -0.460 0.000 0.743 85 E HN 0.865 nan 8.360 nan 0.000 0.453 86 E N -0.632 119.577 120.200 0.016 0.000 2.049 86 E HA -0.223 4.115 4.350 -0.020 0.000 0.198 86 E C 1.973 178.725 176.600 0.254 0.000 1.007 86 E CA 2.021 58.561 56.400 0.234 0.000 0.809 86 E CB -0.131 29.788 29.700 0.366 0.000 0.749 86 E HN 0.267 nan 8.360 nan 0.000 0.450 87 T N 1.492 116.191 114.554 0.243 0.000 2.833 87 T HA -0.156 4.182 4.350 -0.020 0.000 0.269 87 T C 1.712 176.484 174.700 0.120 0.000 1.054 87 T CA 0.998 63.218 62.100 0.200 0.000 1.135 87 T CB -0.238 68.771 68.868 0.236 0.000 0.869 87 T HN 0.121 nan 8.240 nan 0.000 0.466 88 L N 0.286 121.530 121.223 0.034 0.000 2.131 88 L HA 0.095 4.423 4.340 -0.020 0.000 0.210 88 L C 1.308 178.007 176.870 -0.286 0.000 1.092 88 L CA 1.686 56.418 54.840 -0.181 0.000 0.759 88 L CB -0.602 41.260 42.059 -0.329 0.000 0.903 88 L HN 0.248 nan 8.230 nan 0.000 0.435 89 F N -1.546 118.426 119.950 0.036 0.000 2.721 89 F HA 0.248 4.763 4.527 -0.020 0.000 0.301 89 F C 1.442 177.275 175.800 0.055 0.000 1.096 89 F CA -0.292 57.736 58.000 0.046 0.000 1.308 89 F CB -0.175 38.853 39.000 0.047 0.000 1.086 89 F HN 0.065 nan 8.300 nan 0.000 0.587 90 Q N 1.720 121.645 119.800 0.208 0.000 2.417 90 Q HA 0.250 4.578 4.340 -0.020 0.000 0.241 90 Q C -0.583 175.490 176.000 0.121 0.000 1.008 90 Q CA -0.010 55.890 55.803 0.162 0.000 0.901 90 Q CB 0.866 29.698 28.738 0.158 0.000 1.259 90 Q HN 0.174 nan 8.270 nan 0.000 0.489 91 K N 1.511 121.973 120.400 0.104 0.000 2.281 91 K HA 0.289 4.597 4.320 -0.020 0.000 0.242 91 K C -0.642 176.003 176.600 0.074 0.000 0.971 91 K CA -0.985 55.352 56.287 0.083 0.000 0.834 91 K CB 1.049 33.593 32.500 0.073 0.000 1.181 91 K HN 0.687 nan 8.250 nan 0.000 0.435 92 N N 0.198 118.935 118.700 0.062 0.000 2.347 92 N HA 0.002 4.730 4.740 -0.020 0.000 0.253 92 N C 0.263 175.803 175.510 0.051 0.000 1.274 92 N CA -0.178 52.903 53.050 0.052 0.000 0.941 92 N CB 0.385 38.896 38.487 0.040 0.000 1.200 92 N HN 0.432 nan 8.380 nan 0.000 0.514 93 E N -0.834 119.395 120.200 0.049 0.000 2.338 93 E HA 0.034 4.372 4.350 -0.020 0.000 0.197 93 E C 0.753 177.376 176.600 0.039 0.000 1.007 93 E CA 1.173 57.600 56.400 0.045 0.000 0.849 93 E CB -0.335 29.393 29.700 0.047 0.000 0.774 93 E HN 0.685 nan 8.360 nan 0.000 0.506 94 A N -1.038 121.804 122.820 0.038 0.000 2.460 94 A HA 0.542 4.850 4.320 -0.020 0.000 0.258 94 A C 1.558 179.161 177.584 0.033 0.000 1.300 94 A CA 0.577 52.633 52.037 0.033 0.000 0.913 94 A CB -0.233 18.785 19.000 0.031 0.000 1.031 94 A HN 0.231 nan 8.150 nan 0.000 0.512 95 G N -1.359 107.464 108.800 0.038 0.000 2.258 95 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.233 95 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.233 95 G C 0.304 175.230 174.900 0.042 0.000 1.006 95 G CA 0.036 45.159 45.100 0.039 0.000 0.620 95 G HN 0.793 nan 8.290 nan 0.000 0.511 96 V N 4.246 124.185 119.914 0.041 0.000 2.572 96 V HA 0.411 4.518 4.120 -0.020 0.000 0.291 96 V C -1.219 174.907 176.094 0.053 0.000 1.039 96 V CA -0.845 61.481 62.300 0.044 0.000 1.055 96 V CB 1.172 33.019 31.823 0.041 0.000 0.969 96 V HN 0.314 nan 8.190 nan 0.000 0.482 97 P HA 0.193 nan 4.420 nan 0.000 0.276 97 P C 0.545 177.882 177.300 0.063 0.000 1.230 97 P CA -0.196 62.940 63.100 0.060 0.000 0.776 97 P CB 0.839 32.571 31.700 0.053 0.000 0.888 98 M N 2.096 121.742 119.600 0.076 0.000 2.476 98 M HA -0.095 4.373 4.480 -0.020 0.000 0.262 98 M C 1.590 177.913 176.300 0.038 0.000 1.079 98 M CA 1.202 56.572 55.300 0.117 0.000 1.104 98 M CB -0.500 32.224 32.600 0.207 0.000 1.409 98 M HN 0.098 nan 8.290 nan 0.000 0.467 99 V N 0.606 120.498 119.914 -0.036 0.000 2.407 99 V HA -0.255 3.853 4.120 -0.020 0.000 0.248 99 V C 1.675 177.672 176.094 -0.161 0.000 1.055 99 V CA 1.875 64.068 62.300 -0.179 0.000 1.049 99 V CB -1.164 30.593 31.823 -0.110 0.000 0.662 99 V HN 0.572 nan 8.190 nan 0.000 0.455 100 N N 0.236 118.990 118.700 0.090 0.000 2.244 100 N HA -0.050 4.678 4.740 -0.020 0.000 0.183 100 N C 1.864 177.423 175.510 0.082 0.000 1.016 100 N CA 0.882 54.057 53.050 0.209 0.000 0.866 100 N CB -0.162 38.401 38.487 0.127 0.000 0.980 100 N HN 0.401 nan 8.380 nan 0.000 0.430 101 L N 1.011 122.252 121.223 0.031 0.000 2.046 101 L HA -0.181 4.147 4.340 -0.020 0.000 0.208 101 L C 2.174 179.026 176.870 -0.030 0.000 1.077 101 L CA 1.051 55.910 54.840 0.030 0.000 0.747 101 L CB -0.461 41.651 42.059 0.088 0.000 0.896 101 L HN 0.217 nan 8.230 nan 0.000 0.432 102 L N -1.201 119.925 121.223 -0.161 0.000 2.046 102 L HA -0.250 4.078 4.340 -0.020 0.000 0.208 102 L C 2.510 179.252 176.870 -0.214 0.000 1.077 102 L CA 1.436 56.111 54.840 -0.275 0.000 0.747 102 L CB -0.856 40.902 42.059 -0.501 0.000 0.896 102 L HN 0.313 nan 8.230 nan 0.000 0.432 103 H N -0.656 118.364 119.070 -0.082 0.000 2.353 103 H HA -0.126 4.417 4.556 -0.021 0.000 0.300 103 H C 2.137 177.436 175.328 -0.048 0.000 1.090 103 H CA 1.521 57.529 56.048 -0.067 0.000 1.327 103 H CB -0.035 29.689 29.762 -0.064 0.000 1.383 103 H HN 0.295 nan 8.280 nan 0.000 0.508 104 N N 0.399 119.147 118.700 0.080 0.000 2.166 104 N HA -0.115 4.612 4.740 -0.020 0.000 0.186 104 N C 1.118 176.634 175.510 0.010 0.000 1.019 104 N CA 0.959 54.032 53.050 0.039 0.000 0.856 104 N CB 0.066 38.572 38.487 0.032 0.000 0.993 104 N HN 0.358 nan 8.380 nan 0.000 0.426 105 E N 0.438 120.633 120.200 -0.008 0.000 2.437 105 E HA 0.082 4.420 4.350 -0.020 0.000 0.189 105 E C -0.450 176.128 176.600 -0.038 0.000 1.054 105 E CA -0.099 56.285 56.400 -0.026 0.000 0.874 105 E CB -0.384 29.299 29.700 -0.028 0.000 1.011 105 E HN 0.337 nan 8.360 nan 0.000 0.474 106 N N 0.182 118.869 118.700 -0.022 0.000 2.741 106 N HA -0.197 4.531 4.740 -0.020 0.000 0.250 106 N C -0.570 174.914 175.510 -0.045 0.000 1.115 106 N CA 0.509 53.548 53.050 -0.018 0.000 0.724 106 N CB -1.479 36.994 38.487 -0.022 0.000 1.090 106 N HN 0.242 nan 8.380 nan 0.000 0.558 107 I N 0.988 121.510 120.570 -0.081 0.000 2.353 107 I HA 0.282 4.440 4.170 -0.020 0.000 0.293 107 I C 0.709 176.747 176.117 -0.131 0.000 0.992 107 I CA -0.772 60.465 61.300 -0.106 0.000 1.268 107 I CB 0.965 38.885 38.000 -0.133 0.000 1.387 107 I HN 0.027 nan 8.210 nan 0.000 0.478 108 I N 8.622 129.154 120.570 -0.063 0.000 2.452 108 I HA 0.148 4.306 4.170 -0.020 0.000 0.287 108 I C -1.945 174.177 176.117 0.008 0.000 1.079 108 I CA -1.566 59.730 61.300 -0.005 0.000 1.387 108 I CB 0.500 38.547 38.000 0.078 0.000 1.404 108 I HN 0.268 nan 8.210 nan 0.000 0.522 109 P HA 0.220 nan 4.420 nan 0.000 0.279 109 P C -0.300 176.745 177.300 -0.426 0.000 1.239 109 P CA -0.088 62.840 63.100 -0.287 0.000 0.789 109 P CB 1.431 32.911 31.700 -0.367 0.000 0.933 110 G N 1.563 109.901 108.800 -0.770 0.000 2.714 110 G HA2 0.673 4.621 3.960 -0.020 0.000 0.292 110 G HA3 0.673 4.621 3.960 -0.020 0.000 0.292 110 G C -1.685 172.750 174.900 -0.775 0.000 1.308 110 G CA -0.630 43.576 45.100 -1.489 0.000 0.964 110 G HN 0.513 nan 8.290 nan 0.000 0.484 111 I N -0.435 119.742 120.570 -0.656 0.000 2.607 111 I HA 0.416 4.574 4.170 -0.020 0.000 0.290 111 I C -0.393 175.536 176.117 -0.313 0.000 1.129 111 I CA -1.180 59.830 61.300 -0.484 0.000 1.042 111 I CB 2.097 39.691 38.000 -0.678 0.000 1.242 111 I HN 0.378 nan 8.210 nan 0.000 0.421 112 K N 6.222 126.491 120.400 -0.219 0.000 2.379 112 K HA 0.313 4.621 4.320 -0.020 0.000 0.284 112 K C 0.431 176.962 176.600 -0.114 0.000 1.044 112 K CA 0.221 56.451 56.287 -0.096 0.000 0.974 112 K CB 0.908 33.408 32.500 0.000 0.000 0.962 112 K HN 0.639 nan 8.250 nan 0.000 0.474 113 V N 0.341 120.252 119.914 -0.004 0.000 3.556 113 V HA 0.083 4.191 4.120 -0.020 0.000 0.287 113 V C 0.177 176.293 176.094 0.037 0.000 1.422 113 V CA 0.066 62.429 62.300 0.105 0.000 1.038 113 V CB -0.367 31.641 31.823 0.310 0.000 0.850 113 V HN 0.800 nan 8.190 nan 0.000 0.437 114 D N 0.795 121.071 120.400 -0.207 0.000 2.339 114 D HA 0.213 4.841 4.640 -0.020 0.000 0.245 114 D C 0.249 176.348 176.300 -0.336 0.000 1.115 114 D CA -0.287 53.335 54.000 -0.630 0.000 0.917 114 D CB 0.810 40.894 40.800 -1.193 0.000 1.192 114 D HN 0.274 nan 8.370 nan 0.000 0.428 115 K N 1.227 121.423 120.400 -0.339 0.000 2.681 115 K HA 0.410 4.718 4.320 -0.020 0.000 0.211 115 K C 0.452 176.960 176.600 -0.153 0.000 1.075 115 K CA -0.285 55.912 56.287 -0.150 0.000 1.141 115 K CB 0.435 32.891 32.500 -0.073 0.000 0.896 115 K HN 0.733 nan 8.250 nan 0.000 0.470 116 G N 1.078 109.745 108.800 -0.222 0.000 2.725 116 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.220 116 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.220 116 G C -0.828 173.976 174.900 -0.161 0.000 1.357 116 G CA -0.982 44.020 45.100 -0.164 0.000 0.866 116 G HN 0.135 nan 8.290 nan 0.000 0.548 117 L N -0.171 120.992 121.223 -0.099 0.000 2.331 117 L HA 0.823 5.151 4.340 -0.020 0.000 0.275 117 L C 0.736 177.585 176.870 -0.034 0.000 1.022 117 L CA -1.121 53.679 54.840 -0.067 0.000 0.812 117 L CB 1.744 43.773 42.059 -0.051 0.000 1.257 117 L HN 1.145 nan 8.230 nan 0.000 0.435 118 V N -1.612 118.293 119.914 -0.014 0.000 3.078 118 V HA 0.554 4.662 4.120 -0.020 0.000 0.311 118 V C -0.583 175.518 176.094 0.013 0.000 1.138 118 V CA -1.051 61.250 62.300 0.002 0.000 1.007 118 V CB 1.883 33.711 31.823 0.009 0.000 1.045 118 V HN 0.644 nan 8.190 nan 0.000 0.432 119 N N 1.612 120.321 118.700 0.014 0.000 2.492 119 N HA 0.411 5.139 4.740 -0.020 0.000 0.260 119 N C -0.337 175.189 175.510 0.025 0.000 1.215 119 N CA -0.028 53.033 53.050 0.018 0.000 0.923 119 N CB 0.650 39.146 38.487 0.015 0.000 1.092 119 N HN 0.753 nan 8.380 nan 0.000 0.448 120 I N 3.821 124.409 120.570 0.029 0.000 2.396 120 I HA 0.176 4.333 4.170 -0.020 0.000 0.289 120 I C -1.849 174.284 176.117 0.026 0.000 1.056 120 I CA -1.705 59.615 61.300 0.033 0.000 1.365 120 I CB 0.846 38.869 38.000 0.039 0.000 1.407 120 I HN 0.236 nan 8.210 nan 0.000 0.509 121 P HA 0.051 nan 4.420 nan 0.000 0.270 121 P C 0.149 177.459 177.300 0.018 0.000 1.223 121 P CA -0.212 62.899 63.100 0.019 0.000 0.785 121 P CB 0.376 32.086 31.700 0.018 0.000 0.923 122 C N -0.733 118.576 119.300 0.014 0.000 4.358 122 C HA -0.109 4.339 4.460 -0.020 0.000 0.287 122 C C 0.818 175.816 174.990 0.014 0.000 1.414 122 C CA 1.241 60.267 59.018 0.013 0.000 1.949 122 C CB -3.272 24.474 27.740 0.011 0.000 1.274 122 C HN 0.897 nan 8.230 nan 0.000 0.793 123 T N -3.721 110.842 114.554 0.016 0.000 2.901 123 T HA 0.561 4.899 4.350 -0.020 0.000 0.293 123 T C -0.808 173.901 174.700 0.015 0.000 1.084 123 T CA -0.220 61.890 62.100 0.017 0.000 1.008 123 T CB 2.020 70.901 68.868 0.022 0.000 1.170 123 T HN 0.096 nan 8.240 nan 0.000 0.509 124 D N 1.239 121.648 120.400 0.015 0.000 2.551 124 D HA 0.146 4.774 4.640 -0.020 0.000 0.223 124 D C 0.584 176.893 176.300 0.015 0.000 1.144 124 D CA 0.287 54.295 54.000 0.014 0.000 1.025 124 D CB -0.720 40.088 40.800 0.013 0.000 1.085 124 D HN 0.676 nan 8.370 nan 0.000 0.506 125 E N 0.808 121.017 120.200 0.015 0.000 2.791 125 E HA -0.239 4.099 4.350 -0.020 0.000 0.271 125 E C -0.611 175.999 176.600 0.017 0.000 1.044 125 E CA 0.577 56.986 56.400 0.015 0.000 0.814 125 E CB -0.698 29.009 29.700 0.013 0.000 1.400 125 E HN 0.695 nan 8.360 nan 0.000 0.423 126 E N 0.423 120.634 120.200 0.020 0.000 2.383 126 E HA 0.144 4.482 4.350 -0.020 0.000 0.264 126 E C 0.166 176.782 176.600 0.026 0.000 1.050 126 E CA -0.053 56.361 56.400 0.023 0.000 0.896 126 E CB 0.711 30.426 29.700 0.026 0.000 0.982 126 E HN -0.045 nan 8.360 nan 0.000 0.424 127 K N 1.275 121.692 120.400 0.028 0.000 2.138 127 K HA 0.307 4.615 4.320 -0.020 0.000 0.263 127 K C -0.421 176.205 176.600 0.042 0.000 0.965 127 K CA -0.454 55.849 56.287 0.026 0.000 0.868 127 K CB 1.889 34.398 32.500 0.015 0.000 1.083 127 K HN 0.387 nan 8.250 nan 0.000 0.443 128 S N 1.075 116.802 115.700 0.044 0.000 2.503 128 S HA 0.453 4.911 4.470 -0.020 0.000 0.301 128 S C -0.645 173.987 174.600 0.053 0.000 1.087 128 S CA -0.485 57.759 58.200 0.072 0.000 1.042 128 S CB 0.950 64.199 63.200 0.081 0.000 1.043 128 S HN 0.422 nan 8.310 nan 0.000 0.489 129 T N 4.902 119.513 114.554 0.096 0.000 2.799 129 T HA 0.389 4.727 4.350 -0.020 0.000 0.286 129 T C -0.219 174.502 174.700 0.035 0.000 0.973 129 T CA -0.567 61.517 62.100 -0.026 0.000 1.035 129 T CB 1.019 69.820 68.868 -0.112 0.000 0.932 129 T HN 0.665 nan 8.240 nan 0.000 0.469 130 Q N 0.789 120.510 119.800 -0.132 0.000 2.193 130 Q HA 0.593 4.920 4.340 -0.020 0.000 0.246 130 Q C 0.865 176.769 176.000 -0.159 0.000 0.959 130 Q CA -0.687 55.098 55.803 -0.031 0.000 0.904 130 Q CB 1.687 30.409 28.738 -0.028 0.000 1.238 130 Q HN 1.025 nan 8.270 nan 0.000 0.469 131 G N -0.040 108.835 108.800 0.125 0.000 2.870 131 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.216 131 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.216 131 G C 0.576 175.713 174.900 0.395 0.000 0.973 131 G CA -0.400 44.811 45.100 0.185 0.000 0.807 131 G HN 0.499 nan 8.290 nan 0.000 0.573 132 L N 0.947 122.408 121.223 0.398 0.000 2.201 132 L HA 0.113 4.441 4.340 -0.020 0.000 0.212 132 L C 0.366 177.327 176.870 0.152 0.000 1.105 132 L CA 0.729 55.715 54.840 0.243 0.000 0.775 132 L CB -0.269 41.884 42.059 0.156 0.000 0.913 132 L HN 0.114 nan 8.230 nan 0.000 0.440 133 D N 1.064 121.544 120.400 0.133 0.000 2.346 133 D HA 0.227 4.855 4.640 -0.020 0.000 0.260 133 D C 1.169 177.513 176.300 0.073 0.000 1.252 133 D CA 0.991 55.042 54.000 0.085 0.000 0.895 133 D CB 0.986 41.828 40.800 0.070 0.000 1.097 133 D HN 0.299 nan 8.370 nan 0.000 0.489 134 G N 2.176 111.008 108.800 0.053 0.000 2.148 134 G HA2 -0.333 3.615 3.960 -0.020 0.000 0.254 134 G HA3 -0.333 3.615 3.960 -0.020 0.000 0.254 134 G C 0.977 175.902 174.900 0.042 0.000 0.981 134 G CA 0.388 45.508 45.100 0.033 0.000 0.670 134 G HN 0.502 nan 8.290 nan 0.000 0.528 135 L N 0.720 121.991 121.223 0.080 0.000 2.017 135 L HA 0.352 4.680 4.340 -0.020 0.000 0.208 135 L C 3.000 179.910 176.870 0.067 0.000 1.073 135 L CA 3.125 58.035 54.840 0.117 0.000 0.745 135 L CB -0.884 41.280 42.059 0.175 0.000 0.894 135 L HN 0.705 nan 8.230 nan 0.000 0.432 136 A N -0.735 122.104 122.820 0.031 0.000 1.917 136 A HA -0.220 4.088 4.320 -0.020 0.000 0.219 136 A C 2.124 179.700 177.584 -0.014 0.000 1.182 136 A CA 1.912 53.950 52.037 0.001 0.000 0.633 136 A CB -0.599 18.393 19.000 -0.014 0.000 0.819 136 A HN 0.548 nan 8.150 nan 0.000 0.448 137 E N -0.103 120.083 120.200 -0.023 0.000 2.072 137 E HA -0.133 4.205 4.350 -0.020 0.000 0.191 137 E C 2.203 178.739 176.600 -0.106 0.000 0.985 137 E CA 0.927 57.296 56.400 -0.051 0.000 0.801 137 E CB -0.444 29.229 29.700 -0.045 0.000 0.750 137 E HN 0.625 nan 8.360 nan 0.000 0.452 138 R N 0.139 120.562 120.500 -0.129 0.000 2.096 138 R HA -0.078 4.250 4.340 -0.020 0.000 0.235 138 R C 2.545 178.610 176.300 -0.392 0.000 1.127 138 R CA 1.326 57.218 56.100 -0.347 0.000 0.968 138 R CB -0.581 29.604 30.300 -0.192 0.000 0.861 138 R HN 0.205 nan 8.270 nan 0.000 0.440 139 C N 0.882 120.160 119.300 -0.036 0.000 2.413 139 C HA -0.092 4.356 4.460 -0.020 0.000 0.276 139 C C 2.456 177.493 174.990 0.079 0.000 1.236 139 C CA 0.740 59.825 59.018 0.112 0.000 1.735 139 C CB -0.621 27.179 27.740 0.099 0.000 2.031 139 C HN 0.470 nan 8.230 nan 0.000 0.474 140 K N 0.547 120.949 120.400 0.003 0.000 2.063 140 K HA -0.225 4.083 4.320 -0.020 0.000 0.208 140 K C 2.061 178.689 176.600 0.046 0.000 1.048 140 K CA 1.619 57.915 56.287 0.015 0.000 0.928 140 K CB -0.289 32.197 32.500 -0.023 0.000 0.713 140 K HN 0.593 nan 8.250 nan 0.000 0.442 141 E N -0.137 120.035 120.200 -0.047 0.000 2.106 141 E HA -0.175 4.163 4.350 -0.020 0.000 0.192 141 E C 1.689 178.336 176.600 0.077 0.000 0.984 141 E CA 1.043 57.426 56.400 -0.029 0.000 0.806 141 E CB 0.070 29.674 29.700 -0.159 0.000 0.750 141 E HN 0.297 nan 8.360 nan 0.000 0.458 142 Y N -1.083 119.290 120.300 0.121 0.000 2.314 142 Y HA -0.152 4.386 4.550 -0.021 0.000 0.293 142 Y C 1.977 177.879 175.900 0.003 0.000 1.129 142 Y CA 0.831 58.953 58.100 0.037 0.000 1.201 142 Y CB -0.879 37.592 38.460 0.018 0.000 0.999 142 Y HN 0.227 nan 8.280 nan 0.000 0.541 143 Y N 0.988 121.352 120.300 0.107 0.000 2.200 143 Y HA -0.190 4.348 4.550 -0.021 0.000 0.290 143 Y C 2.184 178.096 175.900 0.021 0.000 1.137 143 Y CA 1.627 59.753 58.100 0.044 0.000 1.163 143 Y CB -0.134 38.344 38.460 0.031 0.000 0.988 143 Y HN -0.053 nan 8.280 nan 0.000 0.518 144 K N -0.162 120.365 120.400 0.212 0.000 2.103 144 K HA -0.171 4.137 4.320 -0.020 0.000 0.207 144 K C 2.151 178.751 176.600 0.001 0.000 1.048 144 K CA 1.169 57.524 56.287 0.114 0.000 0.930 144 K CB -0.344 32.228 32.500 0.120 0.000 0.716 144 K HN 0.378 nan 8.250 nan 0.000 0.444 145 A N 0.020 122.821 122.820 -0.031 0.000 2.168 145 A HA 0.065 4.373 4.320 -0.020 0.000 0.215 145 A C 1.572 179.038 177.584 -0.197 0.000 1.152 145 A CA 1.413 53.340 52.037 -0.183 0.000 0.716 145 A CB -0.267 18.449 19.000 -0.474 0.000 0.794 145 A HN 0.483 nan 8.150 nan 0.000 0.465 146 G N -2.616 106.071 108.800 -0.188 0.000 2.255 146 G HA2 0.190 4.138 3.960 -0.020 0.000 0.196 146 G HA3 0.190 4.138 3.960 -0.020 0.000 0.196 146 G C 0.421 175.180 174.900 -0.236 0.000 0.998 146 G CA 0.014 45.004 45.100 -0.183 0.000 0.656 146 G HN 1.480 nan 8.290 nan 0.000 0.490 147 A N 0.555 123.231 122.820 -0.239 0.000 2.488 147 A HA 0.657 4.965 4.320 -0.020 0.000 0.249 147 A C 1.278 178.745 177.584 -0.195 0.000 1.083 147 A CA 0.512 52.405 52.037 -0.239 0.000 0.768 147 A CB 0.260 19.128 19.000 -0.219 0.000 1.017 147 A HN 0.269 nan 8.150 nan 0.000 0.496 148 R N 0.920 121.349 120.500 -0.118 0.000 2.476 148 R HA 0.226 4.554 4.340 -0.020 0.000 0.276 148 R C -0.826 175.607 176.300 0.221 0.000 0.941 148 R CA 0.362 56.492 56.100 0.050 0.000 1.088 148 R CB -0.056 30.280 30.300 0.061 0.000 1.216 148 R HN 0.812 nan 8.270 nan 0.000 0.533 149 F N -2.093 117.852 119.950 -0.007 0.000 2.713 149 F HA 0.808 5.324 4.527 -0.018 0.000 0.311 149 F C -1.591 174.223 175.800 0.023 0.000 1.141 149 F CA -1.657 56.347 58.000 0.007 0.000 0.939 149 F CB 0.978 39.967 39.000 -0.019 0.000 1.325 149 F HN -0.144 nan 8.300 nan 0.000 0.453 150 A N 1.933 124.873 122.820 0.199 0.000 2.435 150 A HA 0.857 5.165 4.320 -0.020 0.000 0.296 150 A C -1.553 176.227 177.584 0.327 0.000 1.147 150 A CA -0.962 51.170 52.037 0.158 0.000 0.775 150 A CB 2.090 21.258 19.000 0.279 0.000 1.340 150 A HN 0.924 nan 8.150 nan 0.000 0.427 151 K N 0.752 121.304 120.400 0.254 0.000 2.501 151 K HA 0.383 4.691 4.320 -0.020 0.000 0.252 151 K C -2.272 174.365 176.600 0.062 0.000 0.934 151 K CA -0.361 56.050 56.287 0.208 0.000 0.797 151 K CB 1.841 34.417 32.500 0.126 0.000 1.270 151 K HN 0.790 nan 8.250 nan 0.000 0.431 152 W N 6.445 127.516 121.300 -0.380 0.000 2.756 152 W HA 0.368 5.017 4.660 -0.019 0.000 0.333 152 W C -1.589 174.731 176.519 -0.333 0.000 1.025 152 W CA -0.624 56.351 57.345 -0.615 0.000 1.246 152 W CB 1.243 29.699 29.460 -1.673 0.000 1.358 152 W HN 0.686 nan 8.180 nan 0.000 0.444 153 R N 4.092 124.435 120.500 -0.263 0.000 2.294 153 R HA 0.541 4.869 4.340 -0.020 0.000 0.319 153 R C -0.370 175.857 176.300 -0.121 0.000 0.984 153 R CA 0.158 56.191 56.100 -0.110 0.000 0.861 153 R CB 1.218 31.457 30.300 -0.101 0.000 1.104 153 R HN 0.446 nan 8.270 nan 0.000 0.451 154 T N 0.169 114.746 114.554 0.039 0.000 2.908 154 T HA 0.530 4.868 4.350 -0.020 0.000 0.290 154 T C -0.583 174.140 174.700 0.038 0.000 1.034 154 T CA -0.806 61.328 62.100 0.057 0.000 1.010 154 T CB 2.024 70.984 68.868 0.153 0.000 1.068 154 T HN 0.225 nan 8.240 nan 0.000 0.481 155 V N 2.585 122.517 119.914 0.029 0.000 2.444 155 V HA 0.548 4.656 4.120 -0.020 0.000 0.294 155 V C -0.847 175.265 176.094 0.029 0.000 1.022 155 V CA -0.774 61.541 62.300 0.025 0.000 0.850 155 V CB 1.163 32.994 31.823 0.014 0.000 0.992 155 V HN 0.757 nan 8.190 nan 0.000 0.426 156 L N 5.001 126.240 121.223 0.027 0.000 2.333 156 L HA 0.760 5.088 4.340 -0.020 0.000 0.269 156 L C -0.292 176.581 176.870 0.005 0.000 1.010 156 L CA -0.540 54.311 54.840 0.019 0.000 0.818 156 L CB 2.114 44.183 42.059 0.018 0.000 1.306 156 L HN 0.366 nan 8.230 nan 0.000 0.430 157 V N 2.597 122.509 119.914 -0.003 0.000 2.680 157 V HA 0.474 4.582 4.120 -0.020 0.000 0.309 157 V C -0.267 175.796 176.094 -0.052 0.000 1.052 157 V CA -0.529 61.761 62.300 -0.016 0.000 0.908 157 V CB 2.187 34.013 31.823 0.005 0.000 1.001 157 V HN 0.491 nan 8.190 nan 0.000 0.431 158 I N 3.968 124.473 120.570 -0.109 0.000 2.297 158 I HA 0.390 4.547 4.170 -0.020 0.000 0.291 158 I C -0.791 175.262 176.117 -0.106 0.000 1.033 158 I CA 0.078 61.268 61.300 -0.183 0.000 1.253 158 I CB 1.056 38.766 38.000 -0.483 0.000 1.396 158 I HN 0.562 nan 8.210 nan 0.000 0.476 159 D N 4.424 124.793 120.400 -0.052 0.000 2.358 159 D HA 0.083 4.711 4.640 -0.020 0.000 0.253 159 D C 0.697 176.994 176.300 -0.005 0.000 1.288 159 D CA -0.310 53.685 54.000 -0.008 0.000 0.950 159 D CB 1.584 42.390 40.800 0.010 0.000 1.197 159 D HN 0.460 nan 8.370 nan 0.000 0.550 160 T N 1.761 116.316 114.554 0.002 0.000 2.746 160 T HA -0.121 4.217 4.350 -0.020 0.000 0.267 160 T C 1.801 176.508 174.700 0.012 0.000 1.039 160 T CA 2.080 64.184 62.100 0.006 0.000 1.142 160 T CB -0.008 68.872 68.868 0.019 0.000 0.866 160 T HN 0.424 nan 8.240 nan 0.000 0.444 161 A N 0.795 123.626 122.820 0.018 0.000 1.972 161 A HA 0.016 4.324 4.320 -0.020 0.000 0.219 161 A C 2.120 179.712 177.584 0.013 0.000 1.169 161 A CA 1.344 53.391 52.037 0.017 0.000 0.635 161 A CB -0.320 18.692 19.000 0.020 0.000 0.810 161 A HN 0.582 nan 8.150 nan 0.000 0.446 162 K N -1.060 119.347 120.400 0.012 0.000 2.446 162 K HA 0.267 4.575 4.320 -0.020 0.000 0.203 162 K C 0.821 177.426 176.600 0.008 0.000 1.027 162 K CA 0.349 56.642 56.287 0.010 0.000 1.166 162 K CB -0.087 32.420 32.500 0.012 0.000 0.869 162 K HN 0.564 nan 8.250 nan 0.000 0.504 163 G N 2.273 111.077 108.800 0.006 0.000 2.233 163 G HA2 -0.327 3.621 3.960 -0.020 0.000 0.270 163 G HA3 -0.327 3.621 3.960 -0.020 0.000 0.270 163 G C -0.289 174.612 174.900 0.002 0.000 1.011 163 G CA 0.502 45.604 45.100 0.004 0.000 0.762 163 G HN 0.296 nan 8.290 nan 0.000 0.511 164 K N 0.621 121.019 120.400 -0.002 0.000 2.130 164 K HA 0.456 4.764 4.320 -0.020 0.000 0.268 164 K C -2.512 174.075 176.600 -0.022 0.000 0.983 164 K CA -2.081 54.202 56.287 -0.006 0.000 0.893 164 K CB 1.524 34.022 32.500 -0.004 0.000 1.066 164 K HN -0.036 nan 8.250 nan 0.000 0.450 165 P HA -0.022 nan 4.420 nan 0.000 0.271 165 P C -0.380 176.926 177.300 0.011 0.000 1.226 165 P CA -0.270 62.830 63.100 0.001 0.000 0.765 165 P CB 0.484 32.187 31.700 0.005 0.000 0.835 166 T N -0.580 113.984 114.554 0.017 0.000 2.813 166 T HA 0.097 4.434 4.350 -0.020 0.000 0.297 166 T C 0.937 175.656 174.700 0.032 0.000 1.036 166 T CA -0.331 61.781 62.100 0.020 0.000 1.044 166 T CB 0.477 69.356 68.868 0.019 0.000 0.993 166 T HN 0.205 nan 8.240 nan 0.000 0.535 167 D N 0.048 120.465 120.400 0.028 0.000 2.123 167 D HA -0.087 4.541 4.640 -0.020 0.000 0.196 167 D C 2.016 178.351 176.300 0.059 0.000 0.992 167 D CA 0.803 54.825 54.000 0.037 0.000 0.833 167 D CB -0.271 40.536 40.800 0.012 0.000 0.954 167 D HN 0.496 nan 8.370 nan 0.000 0.455 168 L N 0.427 121.677 121.223 0.046 0.000 2.042 168 L HA -0.236 4.092 4.340 -0.020 0.000 0.210 168 L C 2.437 179.356 176.870 0.081 0.000 1.076 168 L CA 1.353 56.228 54.840 0.058 0.000 0.749 168 L CB -0.251 41.831 42.059 0.038 0.000 0.893 168 L HN 0.031 nan 8.230 nan 0.000 0.432 169 S N -0.088 115.652 115.700 0.065 0.000 2.356 169 S HA -0.178 4.279 4.470 -0.020 0.000 0.223 169 S C 1.904 176.553 174.600 0.081 0.000 1.032 169 S CA 1.318 59.557 58.200 0.065 0.000 1.005 169 S CB -0.278 62.950 63.200 0.046 0.000 0.867 169 S HN 0.407 nan 8.310 nan 0.000 0.449 170 I N 0.461 121.084 120.570 0.088 0.000 2.226 170 I HA -0.170 3.988 4.170 -0.020 0.000 0.245 170 I C 2.626 178.829 176.117 0.143 0.000 1.100 170 I CA 1.568 62.929 61.300 0.102 0.000 1.374 170 I CB -0.474 37.585 38.000 0.099 0.000 1.057 170 I HN 0.477 nan 8.210 nan 0.000 0.413 171 H N 0.167 119.275 119.070 0.062 0.000 2.448 171 H HA -0.123 4.421 4.556 -0.021 0.000 0.292 171 H C 2.124 177.527 175.328 0.125 0.000 1.035 171 H CA 1.201 57.299 56.048 0.084 0.000 1.349 171 H CB 0.479 30.265 29.762 0.040 0.000 1.425 171 H HN 0.242 nan 8.280 nan 0.000 0.539 172 E N 0.426 120.704 120.200 0.130 0.000 2.085 172 E HA -0.122 4.216 4.350 -0.020 0.000 0.194 172 E C 2.058 178.723 176.600 0.109 0.000 0.994 172 E CA 2.077 58.548 56.400 0.117 0.000 0.801 172 E CB -0.380 29.385 29.700 0.110 0.000 0.743 172 E HN 0.213 nan 8.360 nan 0.000 0.453 173 T N 0.225 114.833 114.554 0.090 0.000 2.708 173 T HA -0.091 4.247 4.350 -0.020 0.000 0.266 173 T C 1.786 176.505 174.700 0.032 0.000 1.037 173 T CA 1.764 63.915 62.100 0.085 0.000 1.146 173 T CB -0.645 68.268 68.868 0.074 0.000 0.865 173 T HN 0.389 nan 8.240 nan 0.000 0.435 174 A N 1.099 123.914 122.820 -0.009 0.000 1.865 174 A HA -0.141 4.167 4.320 -0.020 0.000 0.217 174 A C 2.216 179.739 177.584 -0.101 0.000 1.191 174 A CA 1.457 53.452 52.037 -0.069 0.000 0.623 174 A CB -1.117 17.837 19.000 -0.076 0.000 0.826 174 A HN 0.747 nan 8.150 nan 0.000 0.444 175 W N 0.591 121.689 121.300 -0.338 0.000 2.388 175 W HA -0.098 4.550 4.660 -0.020 0.000 0.294 175 W C 2.125 178.534 176.519 -0.183 0.000 1.212 175 W CA 1.364 58.541 57.345 -0.279 0.000 1.271 175 W CB -0.362 28.928 29.460 -0.283 0.000 1.126 175 W HN 0.398 nan 8.180 nan 0.000 0.535 176 G N 1.204 109.997 108.800 -0.012 0.000 2.421 176 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.216 176 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.216 176 G C 1.589 176.234 174.900 -0.426 0.000 1.171 176 G CA 1.105 46.140 45.100 -0.109 0.000 0.775 176 G HN 0.229 nan 8.290 nan 0.000 0.543 177 L N 0.679 121.703 121.223 -0.331 0.000 2.083 177 L HA -0.052 4.276 4.340 -0.020 0.000 0.209 177 L C 3.402 180.071 176.870 -0.335 0.000 1.083 177 L CA 0.987 55.609 54.840 -0.363 0.000 0.752 177 L CB -0.323 41.635 42.059 -0.168 0.000 0.899 177 L HN 0.317 nan 8.230 nan 0.000 0.433 178 A N -0.269 122.311 122.820 -0.401 0.000 1.898 178 A HA -0.164 4.144 4.320 -0.020 0.000 0.216 178 A C 2.389 179.645 177.584 -0.547 0.000 1.181 178 A CA 1.170 52.920 52.037 -0.478 0.000 0.620 178 A CB -0.345 18.313 19.000 -0.570 0.000 0.819 178 A HN 0.242 nan 8.150 nan 0.000 0.442 179 R N -1.335 118.787 120.500 -0.629 0.000 2.073 179 R HA -0.158 4.170 4.340 -0.020 0.000 0.234 179 R C 2.160 178.213 176.300 -0.411 0.000 1.134 179 R CA 1.774 57.565 56.100 -0.515 0.000 0.952 179 R CB -1.212 28.822 30.300 -0.444 0.000 0.850 179 R HN 0.786 nan 8.270 nan 0.000 0.433 180 Y N 1.377 121.285 120.300 -0.654 0.000 2.097 180 Y HA -0.221 4.317 4.550 -0.020 0.000 0.282 180 Y C 2.273 177.945 175.900 -0.380 0.000 1.152 180 Y CA 1.581 59.291 58.100 -0.650 0.000 1.136 180 Y CB -0.644 37.053 38.460 -1.272 0.000 0.975 180 Y HN 0.047 nan 8.280 nan 0.000 0.498 181 A N 0.397 122.679 122.820 -0.897 0.000 1.940 181 A HA -0.201 4.107 4.320 -0.020 0.000 0.219 181 A C 2.445 179.727 177.584 -0.503 0.000 1.176 181 A CA 2.472 54.007 52.037 -0.837 0.000 0.631 181 A CB -1.369 17.325 19.000 -0.510 0.000 0.814 181 A HN 0.700 nan 8.150 nan 0.000 0.446 182 S N -0.010 115.452 115.700 -0.397 0.000 2.387 182 S HA -0.053 4.405 4.470 -0.020 0.000 0.226 182 S C 1.840 176.302 174.600 -0.230 0.000 1.026 182 S CA 1.220 59.252 58.200 -0.280 0.000 0.972 182 S CB -0.723 62.320 63.200 -0.262 0.000 0.814 182 S HN 0.471 nan 8.310 nan 0.000 0.477 183 I N 1.343 121.772 120.570 -0.235 0.000 2.286 183 I HA -0.191 3.967 4.170 -0.020 0.000 0.248 183 I C 2.614 178.646 176.117 -0.143 0.000 1.115 183 I CA 0.837 62.044 61.300 -0.155 0.000 1.392 183 I CB -0.633 37.302 38.000 -0.109 0.000 1.065 183 I HN 0.401 nan 8.210 nan 0.000 0.418 184 C N 0.344 119.514 119.300 -0.217 0.000 2.442 184 C HA -0.183 4.265 4.460 -0.020 0.000 0.279 184 C C 2.879 177.794 174.990 -0.126 0.000 1.237 184 C CA 0.933 59.851 59.018 -0.167 0.000 1.722 184 C CB -1.048 26.515 27.740 -0.294 0.000 2.056 184 C HN 0.504 nan 8.230 nan 0.000 0.469 185 Q N -0.053 119.649 119.800 -0.163 0.000 2.135 185 Q HA -0.301 4.027 4.340 -0.020 0.000 0.204 185 Q C 2.214 178.152 176.000 -0.102 0.000 0.981 185 Q CA 1.733 57.465 55.803 -0.119 0.000 0.856 185 Q CB -0.346 28.313 28.738 -0.131 0.000 0.902 185 Q HN 0.733 nan 8.270 nan 0.000 0.425 186 Q N 0.609 120.343 119.800 -0.110 0.000 2.124 186 Q HA -0.121 4.207 4.340 -0.020 0.000 0.202 186 Q C 0.708 176.648 176.000 -0.100 0.000 0.977 186 Q CA 0.994 56.739 55.803 -0.096 0.000 0.850 186 Q CB 0.241 28.925 28.738 -0.090 0.000 0.901 186 Q HN 0.332 nan 8.270 nan 0.000 0.429 187 N N 0.357 118.999 118.700 -0.096 0.000 2.320 187 N HA 0.112 4.840 4.740 -0.020 0.000 0.237 187 N C -0.709 174.718 175.510 -0.138 0.000 1.129 187 N CA 0.059 53.045 53.050 -0.107 0.000 0.854 187 N CB 0.555 39.008 38.487 -0.056 0.000 1.083 187 N HN 0.210 nan 8.380 nan 0.000 0.504 188 R N -0.149 120.271 120.500 -0.132 0.000 3.776 188 R HA -0.138 4.189 4.340 -0.020 0.000 0.312 188 R C -0.772 175.578 176.300 0.085 0.000 1.181 188 R CA 0.610 56.640 56.100 -0.117 0.000 0.836 188 R CB -2.076 27.960 30.300 -0.439 0.000 1.324 188 R HN 0.254 nan 8.270 nan 0.000 0.501 189 L N 0.459 121.726 121.223 0.073 0.000 2.362 189 L HA 0.459 4.787 4.340 -0.020 0.000 0.275 189 L C 0.551 177.460 176.870 0.065 0.000 0.998 189 L CA -1.140 53.777 54.840 0.127 0.000 0.820 189 L CB 2.209 44.347 42.059 0.133 0.000 1.270 189 L HN -0.224 nan 8.230 nan 0.000 0.415 190 V N 4.914 124.898 119.914 0.116 0.000 2.446 190 V HA 0.137 4.245 4.120 -0.020 0.000 0.276 190 V C -1.880 174.266 176.094 0.088 0.000 1.030 190 V CA -0.999 61.343 62.300 0.070 0.000 1.033 190 V CB 0.659 32.524 31.823 0.070 0.000 0.993 190 V HN 0.557 nan 8.190 nan 0.000 0.477 191 P HA 0.359 nan 4.420 nan 0.000 0.293 191 P C -0.509 176.846 177.300 0.092 0.000 1.300 191 P CA -0.336 62.736 63.100 -0.046 0.000 0.792 191 P CB 0.907 32.311 31.700 -0.493 0.000 0.925 192 I N 3.967 124.694 120.570 0.262 0.000 2.322 192 I HA 0.109 4.267 4.170 -0.020 0.000 0.292 192 I C 0.392 176.654 176.117 0.241 0.000 1.060 192 I CA -0.680 60.728 61.300 0.179 0.000 1.309 192 I CB 0.894 38.998 38.000 0.173 0.000 1.415 192 I HN 0.020 nan 8.210 nan 0.000 0.492 193 V N 6.994 126.979 119.914 0.119 0.000 2.389 193 V HA 0.113 4.221 4.120 -0.020 0.000 0.264 193 V C 0.439 176.552 176.094 0.031 0.000 1.049 193 V CA -0.237 62.120 62.300 0.096 0.000 0.932 193 V CB 0.904 32.686 31.823 -0.069 0.000 1.011 193 V HN 0.707 nan 8.190 nan 0.000 0.475 194 E N 8.237 128.479 120.200 0.070 0.000 2.256 194 E HA 0.349 4.687 4.350 -0.020 0.000 0.243 194 E C -2.587 174.048 176.600 0.058 0.000 0.925 194 E CA -1.941 54.491 56.400 0.053 0.000 0.748 194 E CB 1.677 31.415 29.700 0.064 0.000 1.206 194 E HN 0.449 nan 8.360 nan 0.000 0.428 195 P HA 0.166 nan 4.420 nan 0.000 0.219 195 P C -0.776 176.549 177.300 0.042 0.000 1.847 195 P CA -0.301 62.822 63.100 0.039 0.000 1.110 195 P CB 0.169 31.879 31.700 0.017 0.000 1.839 196 E N 3.284 123.513 120.200 0.048 0.000 2.265 196 E HA 0.151 4.489 4.350 -0.020 0.000 0.272 196 E C -0.497 176.127 176.600 0.040 0.000 1.067 196 E CA -0.459 55.972 56.400 0.051 0.000 0.900 196 E CB 0.242 29.976 29.700 0.055 0.000 1.017 196 E HN 0.368 nan 8.360 nan 0.000 0.431 197 I N 6.507 127.098 120.570 0.035 0.000 2.301 197 I HA 0.103 4.261 4.170 -0.020 0.000 0.292 197 I C 0.278 176.402 176.117 0.011 0.000 1.046 197 I CA -0.435 60.872 61.300 0.012 0.000 1.282 197 I CB 0.616 38.614 38.000 -0.005 0.000 1.409 197 I HN 0.431 nan 8.210 nan 0.000 0.484 198 L N 5.575 126.806 121.223 0.014 0.000 2.485 198 L HA 0.084 4.412 4.340 -0.020 0.000 0.275 198 L C 1.532 178.402 176.870 -0.001 0.000 1.207 198 L CA -0.041 54.819 54.840 0.033 0.000 0.855 198 L CB 0.642 42.737 42.059 0.059 0.000 1.114 198 L HN 0.735 nan 8.230 nan 0.000 0.485 199 A N 1.551 124.328 122.820 -0.071 0.000 2.235 199 A HA -0.024 4.284 4.320 -0.020 0.000 0.208 199 A C 0.515 177.935 177.584 -0.274 0.000 1.172 199 A CA -0.027 51.818 52.037 -0.321 0.000 0.786 199 A CB -0.489 17.942 19.000 -0.948 0.000 0.804 199 A HN 0.754 nan 8.150 nan 0.000 0.479 200 D N 0.407 120.836 120.400 0.049 0.000 2.472 200 D HA 0.417 5.045 4.640 -0.020 0.000 0.237 200 D C 0.842 177.259 176.300 0.195 0.000 1.141 200 D CA 1.960 56.086 54.000 0.211 0.000 0.875 200 D CB 0.620 41.533 40.800 0.189 0.000 1.192 200 D HN 0.648 nan 8.370 nan 0.000 0.450 201 G N 2.335 111.248 108.800 0.187 0.000 2.525 201 G HA2 -0.073 3.875 3.960 -0.020 0.000 0.685 201 G HA3 -0.073 3.875 3.960 -0.020 0.000 0.685 201 G C -2.647 172.311 174.900 0.097 0.000 1.290 201 G CA -0.607 44.603 45.100 0.183 0.000 0.915 201 G HN 0.370 nan 8.290 nan 0.000 0.548 202 P HA 0.193 nan 4.420 nan 0.000 0.274 202 P C 0.500 177.756 177.300 -0.073 0.000 1.352 202 P CA 0.107 63.193 63.100 -0.023 0.000 0.947 202 P CB -0.400 31.312 31.700 0.020 0.000 1.437 203 H N -0.324 118.742 119.070 -0.007 0.000 3.016 203 H HA 0.277 4.821 4.556 -0.020 0.000 0.345 203 H C 0.662 175.983 175.328 -0.012 0.000 1.066 203 H CA -0.547 55.496 56.048 -0.008 0.000 1.390 203 H CB -0.148 29.605 29.762 -0.014 0.000 1.344 203 H HN -0.028 nan 8.280 nan 0.000 0.605 204 S N 2.625 118.354 115.700 0.048 0.000 2.624 204 S HA 0.004 4.462 4.470 -0.020 0.000 0.263 204 S C 1.385 176.022 174.600 0.060 0.000 1.287 204 S CA -0.364 57.841 58.200 0.009 0.000 0.990 204 S CB 0.682 63.902 63.200 0.033 0.000 0.950 204 S HN 0.851 nan 8.310 nan 0.000 0.561 205 I N 0.476 121.064 120.570 0.029 0.000 2.394 205 I HA -0.119 4.039 4.170 -0.020 0.000 0.251 205 I C 2.017 178.183 176.117 0.081 0.000 1.136 205 I CA 1.489 62.821 61.300 0.054 0.000 1.425 205 I CB -0.243 37.779 38.000 0.038 0.000 1.079 205 I HN 0.780 nan 8.210 nan 0.000 0.425 206 E N 0.094 120.340 120.200 0.076 0.000 2.106 206 E HA -0.177 4.161 4.350 -0.020 0.000 0.192 206 E C 2.147 178.789 176.600 0.070 0.000 0.984 206 E CA 1.370 57.815 56.400 0.074 0.000 0.806 206 E CB -0.230 29.510 29.700 0.066 0.000 0.750 206 E HN 0.340 nan 8.360 nan 0.000 0.458 207 V N 0.343 120.309 119.914 0.085 0.000 2.427 207 V HA -0.279 3.829 4.120 -0.020 0.000 0.248 207 V C 2.360 178.485 176.094 0.052 0.000 1.051 207 V CA 1.624 63.968 62.300 0.073 0.000 1.048 207 V CB -0.317 31.566 31.823 0.101 0.000 0.666 207 V HN 0.552 nan 8.190 nan 0.000 0.456 208 C N 0.439 119.804 119.300 0.108 0.000 2.440 208 C HA -0.064 4.384 4.460 -0.020 0.000 0.278 208 C C 3.064 178.074 174.990 0.034 0.000 1.295 208 C CA 0.785 59.838 59.018 0.059 0.000 1.738 208 C CB -1.197 26.638 27.740 0.158 0.000 1.987 208 C HN 0.569 nan 8.230 nan 0.000 0.492 209 A N 0.115 122.962 122.820 0.045 0.000 1.902 209 A HA -0.070 4.238 4.320 -0.020 0.000 0.217 209 A C 2.358 179.955 177.584 0.021 0.000 1.181 209 A CA 2.333 54.387 52.037 0.029 0.000 0.623 209 A CB -0.886 18.134 19.000 0.033 0.000 0.818 209 A HN 0.483 nan 8.150 nan 0.000 0.443 210 V N -0.510 119.419 119.914 0.025 0.000 2.358 210 V HA -0.213 3.895 4.120 -0.020 0.000 0.246 210 V C 2.571 178.672 176.094 0.013 0.000 1.047 210 V CA 1.965 64.277 62.300 0.020 0.000 1.035 210 V CB -0.682 31.155 31.823 0.023 0.000 0.658 210 V HN 0.374 nan 8.190 nan 0.000 0.452 211 V N -0.221 119.693 119.914 0.000 0.000 2.307 211 V HA -0.240 3.868 4.120 -0.020 0.000 0.245 211 V C 2.574 178.670 176.094 0.005 0.000 1.045 211 V CA 2.558 64.852 62.300 -0.009 0.000 1.024 211 V CB -0.950 30.843 31.823 -0.049 0.000 0.651 211 V HN 0.600 nan 8.190 nan 0.000 0.449 212 T N -0.745 113.813 114.554 0.008 0.000 2.788 212 T HA -0.276 4.062 4.350 -0.020 0.000 0.268 212 T C 1.889 176.608 174.700 0.032 0.000 1.044 212 T CA 1.806 63.919 62.100 0.023 0.000 1.139 212 T CB -0.210 68.675 68.868 0.028 0.000 0.867 212 T HN 0.515 nan 8.240 nan 0.000 0.454 213 Q N 0.835 120.651 119.800 0.025 0.000 2.050 213 Q HA -0.141 4.187 4.340 -0.020 0.000 0.202 213 Q C 2.409 178.433 176.000 0.041 0.000 0.980 213 Q CA 1.442 57.261 55.803 0.027 0.000 0.840 213 Q CB -0.083 28.665 28.738 0.017 0.000 0.898 213 Q HN 0.427 nan 8.270 nan 0.000 0.424 214 K N -0.335 120.087 120.400 0.037 0.000 2.057 214 K HA -0.130 4.178 4.320 -0.020 0.000 0.207 214 K C 1.964 178.601 176.600 0.062 0.000 1.049 214 K CA 1.335 57.649 56.287 0.046 0.000 0.931 214 K CB -0.017 32.504 32.500 0.035 0.000 0.714 214 K HN 0.113 nan 8.250 nan 0.000 0.440 215 V N 1.789 121.737 119.914 0.057 0.000 2.295 215 V HA -0.252 3.856 4.120 -0.020 0.000 0.246 215 V C 2.359 178.507 176.094 0.089 0.000 1.049 215 V CA 1.582 63.921 62.300 0.065 0.000 1.024 215 V CB -0.268 31.583 31.823 0.047 0.000 0.648 215 V HN 0.356 nan 8.190 nan 0.000 0.447 216 L N -0.266 121.021 121.223 0.106 0.000 2.093 216 L HA -0.144 4.184 4.340 -0.020 0.000 0.208 216 L C 2.729 179.758 176.870 0.266 0.000 1.085 216 L CA 1.780 56.734 54.840 0.191 0.000 0.755 216 L CB -0.635 41.534 42.059 0.182 0.000 0.904 216 L HN 0.452 nan 8.230 nan 0.000 0.435 217 S N -0.890 114.906 115.700 0.160 0.000 2.370 217 S HA -0.277 4.181 4.470 -0.020 0.000 0.226 217 S C 2.195 176.897 174.600 0.170 0.000 1.033 217 S CA 1.781 60.067 58.200 0.144 0.000 1.011 217 S CB -0.440 62.811 63.200 0.085 0.000 0.852 217 S HN 0.570 nan 8.310 nan 0.000 0.457 218 C N 0.481 119.870 119.300 0.148 0.000 2.457 218 C HA 0.128 4.576 4.460 -0.020 0.000 0.278 218 C C 2.588 177.658 174.990 0.135 0.000 1.309 218 C CA 0.781 59.895 59.018 0.159 0.000 1.735 218 C CB -1.413 26.423 27.740 0.159 0.000 1.992 218 C HN 0.512 nan 8.230 nan 0.000 0.493 219 V N 0.261 120.228 119.914 0.088 0.000 2.261 219 V HA -0.186 3.922 4.120 -0.020 0.000 0.246 219 V C 2.139 178.176 176.094 -0.094 0.000 1.047 219 V CA 2.397 64.674 62.300 -0.038 0.000 1.015 219 V CB -0.864 30.890 31.823 -0.116 0.000 0.642 219 V HN 0.502 nan 8.190 nan 0.000 0.446 220 F N 0.367 120.319 119.950 0.002 0.000 2.216 220 F HA -0.144 4.374 4.527 -0.015 0.000 0.300 220 F C 2.342 178.152 175.800 0.017 0.000 1.085 220 F CA 1.851 59.849 58.000 -0.004 0.000 1.326 220 F CB -0.367 38.630 39.000 -0.005 0.000 1.027 220 F HN 0.065 nan 8.300 nan 0.000 0.497 221 K N 0.963 121.483 120.400 0.200 0.000 2.026 221 K HA -0.123 4.185 4.320 -0.020 0.000 0.208 221 K C 2.126 178.810 176.600 0.141 0.000 1.048 221 K CA 1.526 57.911 56.287 0.165 0.000 0.929 221 K CB -0.707 31.899 32.500 0.176 0.000 0.713 221 K HN 0.107 nan 8.250 nan 0.000 0.439 222 A N 0.246 123.136 122.820 0.115 0.000 1.933 222 A HA -0.106 4.202 4.320 -0.020 0.000 0.218 222 A C 2.034 179.560 177.584 -0.096 0.000 1.175 222 A CA 1.419 53.496 52.037 0.066 0.000 0.628 222 A CB -0.607 18.389 19.000 -0.007 0.000 0.814 222 A HN 0.289 nan 8.150 nan 0.000 0.444 223 L N -0.030 121.127 121.223 -0.111 0.000 2.017 223 L HA -0.208 4.120 4.340 -0.020 0.000 0.208 223 L C 2.804 179.627 176.870 -0.077 0.000 1.073 223 L CA 1.992 56.740 54.840 -0.153 0.000 0.745 223 L CB -0.727 41.219 42.059 -0.188 0.000 0.894 223 L HN 0.458 nan 8.230 nan 0.000 0.432 224 Q N -0.969 118.837 119.800 0.009 0.000 2.119 224 Q HA -0.216 4.112 4.340 -0.020 0.000 0.201 224 Q C 2.123 178.140 176.000 0.027 0.000 0.972 224 Q CA 1.060 56.883 55.803 0.033 0.000 0.847 224 Q CB -0.293 28.489 28.738 0.073 0.000 0.903 224 Q HN 0.448 nan 8.270 nan 0.000 0.433 225 E N 1.570 121.801 120.200 0.053 0.000 2.086 225 E HA -0.153 4.185 4.350 -0.020 0.000 0.200 225 E C 1.377 177.982 176.600 0.010 0.000 1.012 225 E CA 1.298 57.754 56.400 0.093 0.000 0.812 225 E CB -0.111 29.723 29.700 0.223 0.000 0.743 225 E HN 0.373 nan 8.360 nan 0.000 0.453 226 N N -1.330 117.290 118.700 -0.132 0.000 2.398 226 N HA 0.029 4.757 4.740 -0.020 0.000 0.188 226 N C 0.395 175.818 175.510 -0.145 0.000 1.122 226 N CA 0.565 53.483 53.050 -0.220 0.000 0.866 226 N CB 0.757 38.987 38.487 -0.429 0.000 0.970 226 N HN 0.280 nan 8.380 nan 0.000 0.462 227 G N 1.069 109.816 108.800 -0.089 0.000 2.137 227 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.237 227 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.237 227 G C 0.064 174.916 174.900 -0.081 0.000 1.002 227 G CA -0.201 44.862 45.100 -0.062 0.000 0.702 227 G HN 0.136 nan 8.290 nan 0.000 0.515 228 V N 0.888 120.737 119.914 -0.108 0.000 2.585 228 V HA 0.339 4.447 4.120 -0.020 0.000 0.296 228 V C 1.070 177.121 176.094 -0.071 0.000 1.035 228 V CA -0.162 62.065 62.300 -0.121 0.000 1.084 228 V CB 1.486 33.207 31.823 -0.169 0.000 0.953 228 V HN 0.473 nan 8.190 nan 0.000 0.483 229 L N 6.096 127.278 121.223 -0.067 0.000 2.407 229 L HA 0.227 4.554 4.340 -0.020 0.000 0.282 229 L C 0.984 177.838 176.870 -0.026 0.000 1.110 229 L CA 0.635 55.453 54.840 -0.036 0.000 0.863 229 L CB 0.132 42.169 42.059 -0.037 0.000 1.207 229 L HN 0.590 nan 8.230 nan 0.000 0.454 230 L N 2.729 123.957 121.223 0.009 0.000 2.131 230 L HA -0.168 4.160 4.340 -0.020 0.000 0.210 230 L C 1.716 178.605 176.870 0.031 0.000 1.092 230 L CA 1.076 55.941 54.840 0.042 0.000 0.759 230 L CB -0.173 41.952 42.059 0.109 0.000 0.903 230 L HN 0.702 nan 8.230 nan 0.000 0.435 231 E N -0.042 120.171 120.200 0.021 0.000 2.265 231 E HA -0.119 4.219 4.350 -0.020 0.000 0.196 231 E C 1.526 178.124 176.600 -0.004 0.000 0.996 231 E CA 1.040 57.449 56.400 0.014 0.000 0.832 231 E CB -0.150 29.556 29.700 0.010 0.000 0.756 231 E HN 0.413 nan 8.360 nan 0.000 0.491 232 G N -0.638 108.152 108.800 -0.017 0.000 4.098 232 G HA2 0.564 4.512 3.960 -0.020 0.000 0.300 232 G HA3 0.564 4.512 3.960 -0.020 0.000 0.300 232 G C -0.359 174.515 174.900 -0.044 0.000 1.187 232 G CA 0.239 45.322 45.100 -0.028 0.000 0.964 232 G HN 0.244 nan 8.290 nan 0.000 0.559 233 A N -0.037 122.757 122.820 -0.044 0.000 2.566 233 A HA 0.915 5.222 4.320 -0.020 0.000 0.292 233 A C -1.412 176.136 177.584 -0.060 0.000 1.112 233 A CA -0.596 51.403 52.037 -0.062 0.000 0.707 233 A CB 1.547 20.494 19.000 -0.087 0.000 1.302 233 A HN 0.255 nan 8.150 nan 0.000 0.409 234 L N 0.328 121.507 121.223 -0.073 0.000 2.388 234 L HA 0.617 4.945 4.340 -0.020 0.000 0.264 234 L C -1.159 175.652 176.870 -0.098 0.000 0.998 234 L CA -0.766 54.016 54.840 -0.096 0.000 0.817 234 L CB 2.121 44.100 42.059 -0.134 0.000 1.338 234 L HN 0.703 nan 8.230 nan 0.000 0.414 235 L N 2.545 123.689 121.223 -0.131 0.000 2.317 235 L HA 0.461 4.789 4.340 -0.020 0.000 0.281 235 L C -0.374 176.391 176.870 -0.176 0.000 1.024 235 L CA -0.008 54.749 54.840 -0.138 0.000 0.810 235 L CB 1.194 43.190 42.059 -0.105 0.000 1.240 235 L HN 0.549 nan 8.230 nan 0.000 0.427 236 K N 6.968 127.301 120.400 -0.111 0.000 2.562 236 K HA 0.505 4.813 4.320 -0.020 0.000 0.206 236 K C -2.735 173.847 176.600 -0.030 0.000 1.033 236 K CA -1.628 54.607 56.287 -0.087 0.000 1.029 236 K CB 0.815 33.306 32.500 -0.015 0.000 1.393 236 K HN 0.391 nan 8.250 nan 0.000 0.539 237 P HA 0.132 nan 4.420 nan 0.000 0.283 237 P C -1.082 176.329 177.300 0.184 0.000 1.271 237 P CA -0.635 62.496 63.100 0.052 0.000 0.841 237 P CB 0.787 32.505 31.700 0.029 0.000 1.122 238 N N 1.478 120.273 118.700 0.159 0.000 2.479 238 N HA 0.059 4.787 4.740 -0.020 0.000 0.257 238 N C 0.164 175.799 175.510 0.208 0.000 1.232 238 N CA -0.055 53.098 53.050 0.171 0.000 0.920 238 N CB 0.215 38.758 38.487 0.093 0.000 1.105 238 N HN 0.395 nan 8.380 nan 0.000 0.444 239 M N 0.882 120.561 119.600 0.131 0.000 2.248 239 M HA 0.046 4.514 4.480 -0.020 0.000 0.337 239 M C -0.055 176.245 176.300 0.001 0.000 1.121 239 M CA -0.377 54.901 55.300 -0.037 0.000 1.155 239 M CB 0.768 33.257 32.600 -0.184 0.000 1.514 239 M HN 0.248 nan 8.290 nan 0.000 0.452 240 V N 2.744 122.651 119.914 -0.011 0.000 2.405 240 V HA 0.246 4.354 4.120 -0.020 0.000 0.264 240 V C 0.459 176.554 176.094 0.002 0.000 1.048 240 V CA -0.074 62.232 62.300 0.011 0.000 0.966 240 V CB 0.018 31.849 31.823 0.013 0.000 1.015 240 V HN 1.005 nan 8.190 nan 0.000 0.477 241 T N 2.439 116.998 114.554 0.009 0.000 2.896 241 T HA 0.820 5.158 4.350 -0.020 0.000 0.297 241 T C -0.164 174.517 174.700 -0.032 0.000 1.108 241 T CA -0.321 61.767 62.100 -0.020 0.000 1.004 241 T CB 1.891 70.726 68.868 -0.056 0.000 1.159 241 T HN 0.877 nan 8.240 nan 0.000 0.499 242 A N 0.882 123.650 122.820 -0.087 0.000 2.406 242 A HA 0.655 4.963 4.320 -0.020 0.000 0.243 242 A C 1.069 178.405 177.584 -0.414 0.000 1.082 242 A CA 0.008 51.922 52.037 -0.206 0.000 0.786 242 A CB -0.720 18.195 19.000 -0.140 0.000 1.029 242 A HN 1.422 nan 8.150 nan 0.000 0.495 243 G N -1.194 107.082 108.800 -0.873 0.000 2.636 243 G HA2 0.326 4.274 3.960 -0.020 0.000 0.246 243 G HA3 0.326 4.274 3.960 -0.020 0.000 0.246 243 G C 0.300 174.988 174.900 -0.353 0.000 1.216 243 G CA -0.102 44.483 45.100 -0.858 0.000 0.854 243 G HN 0.620 nan 8.290 nan 0.000 0.572 244 Y N -0.272 119.965 120.300 -0.106 0.000 2.224 244 Y HA -0.030 4.508 4.550 -0.020 0.000 0.289 244 Y C 2.281 178.149 175.900 -0.054 0.000 1.146 244 Y CA 1.367 59.434 58.100 -0.055 0.000 1.182 244 Y CB 0.039 38.489 38.460 -0.017 0.000 0.983 244 Y HN 0.436 nan 8.280 nan 0.000 0.524 245 E N -1.135 119.118 120.200 0.087 0.000 2.511 245 E HA 0.157 4.495 4.350 -0.020 0.000 0.214 245 E C -0.765 175.835 176.600 -0.001 0.000 1.062 245 E CA -0.179 56.248 56.400 0.045 0.000 1.213 245 E CB 0.051 29.782 29.700 0.052 0.000 1.214 245 E HN 0.131 nan 8.360 nan 0.000 0.441 246 C N 1.432 120.710 119.300 -0.036 0.000 2.303 246 C HA 0.175 4.623 4.460 -0.020 0.000 0.341 246 C C 2.206 177.182 174.990 -0.023 0.000 1.244 246 C CA 0.044 59.033 59.018 -0.049 0.000 1.765 246 C CB -0.620 27.059 27.740 -0.103 0.000 2.379 246 C HN 0.728 nan 8.230 nan 0.000 0.530 247 T N 3.070 117.617 114.554 -0.012 0.000 2.759 247 T HA -0.115 4.222 4.350 -0.020 0.000 0.269 247 T C 1.069 175.765 174.700 -0.006 0.000 1.042 247 T CA 1.168 63.266 62.100 -0.005 0.000 1.140 247 T CB -0.310 68.558 68.868 -0.001 0.000 0.864 247 T HN 1.104 nan 8.240 nan 0.000 0.455 248 A N 2.086 124.901 122.820 -0.009 0.000 2.899 248 A HA 0.321 4.629 4.320 -0.020 0.000 0.287 248 A C 0.462 178.039 177.584 -0.011 0.000 1.715 248 A CA -0.381 51.651 52.037 -0.008 0.000 1.393 248 A CB -0.770 18.226 19.000 -0.006 0.000 1.070 248 A HN 0.562 nan 8.150 nan 0.000 0.587 249 K N 2.407 122.803 120.400 -0.007 0.000 2.378 249 K HA 0.184 4.492 4.320 -0.020 0.000 0.288 249 K C 0.645 177.244 176.600 -0.003 0.000 1.057 249 K CA 0.259 56.543 56.287 -0.005 0.000 0.971 249 K CB 0.275 32.775 32.500 0.000 0.000 0.975 249 K HN 0.676 nan 8.250 nan 0.000 0.475 250 T N 0.843 115.394 114.554 -0.004 0.000 2.902 250 T HA 0.350 4.688 4.350 -0.020 0.000 0.280 250 T C 0.169 174.873 174.700 0.007 0.000 0.992 250 T CA -0.736 61.365 62.100 0.002 0.000 1.015 250 T CB 1.501 70.371 68.868 0.004 0.000 1.044 250 T HN 0.438 nan 8.240 nan 0.000 0.520 251 T N 0.511 115.072 114.554 0.012 0.000 2.949 251 T HA 0.352 4.690 4.350 -0.020 0.000 0.287 251 T C 1.481 176.195 174.700 0.024 0.000 1.034 251 T CA -0.523 61.587 62.100 0.016 0.000 1.018 251 T CB 1.250 70.126 68.868 0.014 0.000 1.135 251 T HN 0.793 nan 8.240 nan 0.000 0.532 252 T N 0.225 114.794 114.554 0.026 0.000 2.803 252 T HA -0.157 4.181 4.350 -0.020 0.000 0.269 252 T C 1.794 176.522 174.700 0.046 0.000 1.052 252 T CA 1.689 63.808 62.100 0.032 0.000 1.136 252 T CB -0.321 68.569 68.868 0.038 0.000 0.864 252 T HN 0.497 nan 8.240 nan 0.000 0.467 253 Q N 0.713 120.542 119.800 0.049 0.000 2.124 253 Q HA -0.049 4.279 4.340 -0.020 0.000 0.202 253 Q C 2.105 178.163 176.000 0.097 0.000 0.977 253 Q CA 1.659 57.501 55.803 0.066 0.000 0.850 253 Q CB -0.133 28.630 28.738 0.042 0.000 0.901 253 Q HN 0.505 nan 8.270 nan 0.000 0.429 254 D N -0.769 119.680 120.400 0.081 0.000 2.123 254 D HA -0.080 4.548 4.640 -0.020 0.000 0.200 254 D C 1.877 178.256 176.300 0.132 0.000 0.976 254 D CA 0.730 54.803 54.000 0.122 0.000 0.831 254 D CB -0.154 40.693 40.800 0.077 0.000 0.974 254 D HN 0.036 nan 8.370 nan 0.000 0.469 255 V N 1.182 121.137 119.914 0.068 0.000 2.324 255 V HA -0.237 3.871 4.120 -0.020 0.000 0.250 255 V C 2.494 178.603 176.094 0.025 0.000 1.060 255 V CA 2.169 64.486 62.300 0.028 0.000 1.042 255 V CB -1.038 30.781 31.823 -0.006 0.000 0.650 255 V HN 0.262 nan 8.190 nan 0.000 0.450 256 G N -1.235 107.602 108.800 0.062 0.000 2.402 256 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.216 256 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.216 256 G C 1.525 176.500 174.900 0.125 0.000 1.162 256 G CA 0.956 46.100 45.100 0.074 0.000 0.777 256 G HN 0.506 nan 8.290 nan 0.000 0.539 257 F N 1.091 121.065 119.950 0.040 0.000 2.084 257 F HA 0.118 4.634 4.527 -0.019 0.000 0.296 257 F C 2.311 178.142 175.800 0.052 0.000 1.111 257 F CA 1.116 59.149 58.000 0.055 0.000 1.224 257 F CB -0.225 38.803 39.000 0.046 0.000 0.991 257 F HN 0.025 nan 8.300 nan 0.000 0.471 258 L N -0.307 120.910 121.223 -0.011 0.000 2.291 258 L HA -0.128 4.199 4.340 -0.020 0.000 0.214 258 L C 2.214 179.014 176.870 -0.116 0.000 1.120 258 L CA 1.361 56.126 54.840 -0.125 0.000 0.799 258 L CB -0.893 41.210 42.059 0.073 0.000 0.925 258 L HN 0.160 nan 8.230 nan 0.000 0.446 259 T N -1.145 113.367 114.554 -0.070 0.000 2.770 259 T HA -0.113 4.225 4.350 -0.020 0.000 0.263 259 T C 2.017 176.692 174.700 -0.042 0.000 1.039 259 T CA 1.153 63.224 62.100 -0.049 0.000 1.142 259 T CB -0.114 68.695 68.868 -0.098 0.000 0.868 259 T HN 0.016 nan 8.240 nan 0.000 0.435 260 V N 1.554 121.433 119.914 -0.059 0.000 2.343 260 V HA -0.167 3.941 4.120 -0.020 0.000 0.247 260 V C 2.668 178.731 176.094 -0.051 0.000 1.051 260 V CA 1.718 64.006 62.300 -0.019 0.000 1.036 260 V CB -0.576 31.279 31.823 0.053 0.000 0.654 260 V HN 0.354 nan 8.190 nan 0.000 0.451 261 R N -0.184 120.176 120.500 -0.233 0.000 2.082 261 R HA -0.201 4.127 4.340 -0.020 0.000 0.234 261 R C 2.410 178.649 176.300 -0.101 0.000 1.136 261 R CA 2.388 58.341 56.100 -0.245 0.000 0.935 261 R CB -0.726 29.276 30.300 -0.496 0.000 0.842 261 R HN 0.516 nan 8.270 nan 0.000 0.430 262 T N 1.771 116.267 114.554 -0.096 0.000 2.653 262 T HA -0.189 4.149 4.350 -0.020 0.000 0.268 262 T C 1.809 176.486 174.700 -0.038 0.000 1.035 262 T CA 1.771 63.843 62.100 -0.046 0.000 1.154 262 T CB -0.205 68.647 68.868 -0.027 0.000 0.862 262 T HN 0.207 nan 8.240 nan 0.000 0.441 263 L N 0.105 121.297 121.223 -0.051 0.000 2.056 263 L HA -0.033 4.295 4.340 -0.020 0.000 0.207 263 L C 2.833 179.721 176.870 0.029 0.000 1.078 263 L CA 1.290 56.045 54.840 -0.142 0.000 0.749 263 L CB -0.464 41.393 42.059 -0.337 0.000 0.901 263 L HN 0.141 nan 8.230 nan 0.000 0.433 264 R N -0.077 120.547 120.500 0.207 0.000 2.189 264 R HA -0.071 4.257 4.340 -0.020 0.000 0.223 264 R C 2.027 178.399 176.300 0.119 0.000 1.092 264 R CA 0.749 57.019 56.100 0.283 0.000 0.989 264 R CB -0.087 30.327 30.300 0.190 0.000 0.876 264 R HN 0.404 nan 8.270 nan 0.000 0.457 265 R N -0.488 120.038 120.500 0.043 0.000 2.300 265 R HA 0.052 4.380 4.340 -0.020 0.000 0.199 265 R C 1.417 177.704 176.300 -0.022 0.000 0.920 265 R CA 1.298 57.404 56.100 0.010 0.000 1.046 265 R CB 0.470 30.770 30.300 0.001 0.000 0.984 265 R HN 0.283 nan 8.270 nan 0.000 0.493 266 T N -3.523 110.993 114.554 -0.063 0.000 3.010 266 T HA 0.163 4.501 4.350 -0.020 0.000 0.252 266 T C 0.619 175.070 174.700 -0.415 0.000 0.963 266 T CA -0.175 61.834 62.100 -0.152 0.000 0.952 266 T CB 0.200 69.013 68.868 -0.092 0.000 1.182 266 T HN -0.143 nan 8.240 nan 0.000 0.495 267 V N 4.744 124.419 119.914 -0.397 0.000 2.348 267 V HA 0.461 4.569 4.120 -0.020 0.000 0.270 267 V C -2.534 173.469 176.094 -0.152 0.000 1.037 267 V CA -2.049 59.858 62.300 -0.655 0.000 0.872 267 V CB 0.793 32.213 31.823 -0.672 0.000 1.002 267 V HN 0.291 nan 8.190 nan 0.000 0.464 268 P HA 0.264 nan 4.420 nan 0.000 0.274 268 P C -2.247 175.188 177.300 0.226 0.000 1.231 268 P CA -1.771 61.343 63.100 0.022 0.000 0.790 268 P CB 0.245 31.924 31.700 -0.035 0.000 0.951 269 P HA -0.018 nan 4.420 nan 0.000 0.237 269 P C 1.014 178.393 177.300 0.131 0.000 1.178 269 P CA 0.765 63.931 63.100 0.110 0.000 0.766 269 P CB -0.325 31.313 31.700 -0.103 0.000 0.876 270 A N -0.026 122.858 122.820 0.108 0.000 2.019 270 A HA -0.098 4.210 4.320 -0.020 0.000 0.219 270 A C 1.198 178.852 177.584 0.117 0.000 1.164 270 A CA 0.540 52.629 52.037 0.087 0.000 0.644 270 A CB -1.161 17.878 19.000 0.064 0.000 0.805 270 A HN 0.180 nan 8.150 nan 0.000 0.449 271 L N 0.897 122.227 121.223 0.178 0.000 2.500 271 L HA 0.101 4.429 4.340 -0.020 0.000 0.272 271 L C -1.668 175.309 176.870 0.178 0.000 1.149 271 L CA -1.101 53.834 54.840 0.160 0.000 0.897 271 L CB 0.979 43.128 42.059 0.149 0.000 1.178 271 L HN 0.084 nan 8.230 nan 0.000 0.473 272 P HA -0.012 nan 4.420 nan 0.000 0.217 272 P C 0.331 177.689 177.300 0.097 0.000 1.150 272 P CA 0.635 63.781 63.100 0.077 0.000 0.832 272 P CB 0.308 32.015 31.700 0.011 0.000 0.787 273 G N -2.467 106.348 108.800 0.025 0.000 2.579 273 G HA2 0.440 4.388 3.960 -0.020 0.000 0.292 273 G HA3 0.440 4.388 3.960 -0.020 0.000 0.292 273 G C -1.954 172.834 174.900 -0.186 0.000 1.484 273 G CA -0.392 44.690 45.100 -0.030 0.000 0.813 273 G HN -0.160 nan 8.290 nan 0.000 0.515 274 V N 0.581 120.312 119.914 -0.305 0.000 2.435 274 V HA 0.604 4.712 4.120 -0.020 0.000 0.290 274 V C 0.389 176.167 176.094 -0.527 0.000 1.030 274 V CA -0.689 61.310 62.300 -0.501 0.000 0.881 274 V CB 1.430 32.792 31.823 -0.768 0.000 0.983 274 V HN 1.180 nan 8.190 nan 0.000 0.445 275 V N 2.060 121.700 119.914 -0.457 0.000 2.284 275 V HA 0.577 4.685 4.120 -0.020 0.000 0.274 275 V C -0.458 175.477 176.094 -0.265 0.000 1.023 275 V CA -0.564 61.529 62.300 -0.345 0.000 0.808 275 V CB 0.177 31.841 31.823 -0.266 0.000 1.035 275 V HN 0.485 nan 8.190 nan 0.000 0.445 276 F N 5.222 125.137 119.950 -0.059 0.000 2.518 276 F HA 0.530 5.045 4.527 -0.020 0.000 0.359 276 F C 0.471 176.356 175.800 0.142 0.000 1.118 276 F CA -0.372 57.651 58.000 0.038 0.000 1.287 276 F CB 0.953 40.006 39.000 0.088 0.000 1.132 276 F HN 0.644 nan 8.300 nan 0.000 0.587 277 L N -0.170 121.293 121.223 0.401 0.000 2.343 277 L HA 0.536 4.864 4.340 -0.020 0.000 0.275 277 L C 0.653 177.747 176.870 0.374 0.000 1.056 277 L CA -0.050 55.012 54.840 0.369 0.000 0.804 277 L CB 1.060 43.251 42.059 0.219 0.000 1.203 277 L HN 0.493 nan 8.230 nan 0.000 0.440 278 S N 1.218 117.085 115.700 0.278 0.000 2.414 278 S HA 0.267 4.725 4.470 -0.020 0.000 0.227 278 S C 1.157 175.774 174.600 0.029 0.000 1.022 278 S CA 0.856 59.049 58.200 -0.012 0.000 0.958 278 S CB -0.691 62.320 63.200 -0.315 0.000 0.797 278 S HN 1.396 nan 8.310 nan 0.000 0.493 279 G N 0.602 109.451 108.800 0.080 0.000 2.531 279 G HA2 -0.245 3.702 3.960 -0.020 0.000 0.274 279 G HA3 -0.245 3.702 3.960 -0.020 0.000 0.274 279 G C 0.616 175.576 174.900 0.100 0.000 1.159 279 G CA 0.014 45.181 45.100 0.112 0.000 0.969 279 G HN 0.790 nan 8.290 nan 0.000 0.554 280 G N 0.377 109.291 108.800 0.190 0.000 3.284 280 G HA2 0.443 4.391 3.960 -0.020 0.000 0.236 280 G HA3 0.443 4.391 3.960 -0.020 0.000 0.236 280 G C 0.640 175.560 174.900 0.034 0.000 1.158 280 G CA 0.865 46.010 45.100 0.075 0.000 0.774 280 G HN 0.738 nan 8.290 nan 0.000 0.545 281 Q N 1.280 121.103 119.800 0.037 0.000 2.364 281 Q HA 0.316 4.644 4.340 -0.020 0.000 0.267 281 Q C 0.823 176.781 176.000 -0.070 0.000 0.999 281 Q CA -0.232 55.564 55.803 -0.012 0.000 0.886 281 Q CB 1.056 29.764 28.738 -0.049 0.000 1.243 281 Q HN 0.395 nan 8.270 nan 0.000 0.415 282 S N 1.255 116.919 115.700 -0.060 0.000 2.587 282 S HA -0.017 4.441 4.470 -0.020 0.000 0.260 282 S C 0.756 175.290 174.600 -0.110 0.000 1.353 282 S CA -0.396 57.761 58.200 -0.071 0.000 0.995 282 S CB 0.735 63.908 63.200 -0.044 0.000 0.912 282 S HN 0.689 nan 8.310 nan 0.000 0.568 283 E N 0.449 120.588 120.200 -0.103 0.000 2.085 283 E HA -0.168 4.170 4.350 -0.020 0.000 0.194 283 E C 2.034 178.563 176.600 -0.119 0.000 0.994 283 E CA 1.290 57.612 56.400 -0.131 0.000 0.801 283 E CB -0.088 29.561 29.700 -0.085 0.000 0.743 283 E HN 0.628 nan 8.360 nan 0.000 0.453 284 E N 0.705 120.874 120.200 -0.053 0.000 2.047 284 E HA -0.166 4.172 4.350 -0.020 0.000 0.191 284 E C 2.051 178.651 176.600 -0.001 0.000 0.987 284 E CA 0.766 57.169 56.400 0.005 0.000 0.799 284 E CB -0.011 29.716 29.700 0.045 0.000 0.752 284 E HN 0.254 nan 8.360 nan 0.000 0.449 285 E N 0.666 120.851 120.200 -0.024 0.000 2.058 285 E HA -0.177 4.161 4.350 -0.020 0.000 0.194 285 E C 2.034 178.600 176.600 -0.056 0.000 0.997 285 E CA 1.074 57.461 56.400 -0.021 0.000 0.801 285 E CB -0.286 29.401 29.700 -0.022 0.000 0.746 285 E HN 0.192 nan 8.360 nan 0.000 0.450 286 A N 1.159 123.895 122.820 -0.140 0.000 1.940 286 A HA -0.185 4.123 4.320 -0.020 0.000 0.219 286 A C 2.467 179.994 177.584 -0.095 0.000 1.176 286 A CA 2.016 53.918 52.037 -0.225 0.000 0.631 286 A CB -0.387 18.247 19.000 -0.611 0.000 0.814 286 A HN 0.200 nan 8.150 nan 0.000 0.446 287 S N -0.651 114.962 115.700 -0.145 0.000 2.362 287 S HA -0.056 4.402 4.470 -0.020 0.000 0.221 287 S C 1.848 176.405 174.600 -0.071 0.000 1.032 287 S CA 1.133 59.191 58.200 -0.237 0.000 0.973 287 S CB -0.445 62.388 63.200 -0.612 0.000 0.849 287 S HN 0.322 nan 8.310 nan 0.000 0.465 288 V N 3.401 123.359 119.914 0.074 0.000 2.343 288 V HA -0.153 3.955 4.120 -0.020 0.000 0.247 288 V C 2.118 178.269 176.094 0.096 0.000 1.051 288 V CA 1.515 63.921 62.300 0.177 0.000 1.036 288 V CB -0.753 31.159 31.823 0.150 0.000 0.654 288 V HN 0.429 nan 8.190 nan 0.000 0.451 289 N N 0.047 118.770 118.700 0.039 0.000 2.171 289 N HA -0.091 4.637 4.740 -0.020 0.000 0.184 289 N C 1.701 177.204 175.510 -0.011 0.000 1.021 289 N CA 1.098 54.150 53.050 0.004 0.000 0.854 289 N CB -0.428 38.039 38.487 -0.034 0.000 0.994 289 N HN 0.374 nan 8.380 nan 0.000 0.426 290 L N 1.816 123.048 121.223 0.014 0.000 2.083 290 L HA -0.097 4.231 4.340 -0.020 0.000 0.209 290 L C 1.774 178.695 176.870 0.085 0.000 1.083 290 L CA 1.620 56.484 54.840 0.041 0.000 0.752 290 L CB -1.006 41.129 42.059 0.127 0.000 0.899 290 L HN 0.108 nan 8.230 nan 0.000 0.433 291 N N -1.267 117.494 118.700 0.101 0.000 2.142 291 N HA -0.173 4.555 4.740 -0.020 0.000 0.186 291 N C 1.775 177.369 175.510 0.139 0.000 1.023 291 N CA 1.537 54.676 53.050 0.149 0.000 0.852 291 N CB -0.095 38.525 38.487 0.222 0.000 0.998 291 N HN 0.386 nan 8.380 nan 0.000 0.424 292 S N -0.002 115.764 115.700 0.110 0.000 2.382 292 S HA -0.051 4.407 4.470 -0.020 0.000 0.228 292 S C 1.925 176.601 174.600 0.127 0.000 1.027 292 S CA 0.882 59.145 58.200 0.104 0.000 0.991 292 S CB -0.297 62.949 63.200 0.077 0.000 0.823 292 S HN 0.351 nan 8.310 nan 0.000 0.469 293 I N 2.138 122.771 120.570 0.105 0.000 2.179 293 I HA -0.191 3.967 4.170 -0.020 0.000 0.242 293 I C 2.124 178.436 176.117 0.326 0.000 1.088 293 I CA 1.018 62.402 61.300 0.140 0.000 1.357 293 I CB -0.295 37.712 38.000 0.012 0.000 1.051 293 I HN 0.285 nan 8.210 nan 0.000 0.409 294 N N 0.701 119.577 118.700 0.294 0.000 2.416 294 N HA 0.001 4.728 4.740 -0.020 0.000 0.177 294 N C 1.855 177.487 175.510 0.203 0.000 1.036 294 N CA 1.062 54.312 53.050 0.333 0.000 0.901 294 N CB 0.021 38.665 38.487 0.262 0.000 0.976 294 N HN 0.289 nan 8.380 nan 0.000 0.444 295 A N 1.089 124.012 122.820 0.172 0.000 2.076 295 A HA -0.039 4.268 4.320 -0.020 0.000 0.220 295 A C 1.317 178.962 177.584 0.102 0.000 1.160 295 A CA 0.594 52.704 52.037 0.122 0.000 0.653 295 A CB -0.479 18.587 19.000 0.112 0.000 0.801 295 A HN 0.211 nan 8.150 nan 0.000 0.455 296 L N 1.099 122.411 121.223 0.148 0.000 2.391 296 L HA 0.362 4.690 4.340 -0.020 0.000 0.249 296 L C 1.187 178.041 176.870 -0.028 0.000 1.308 296 L CA 0.083 55.005 54.840 0.138 0.000 1.209 296 L CB -1.355 40.864 42.059 0.266 0.000 1.401 296 L HN 0.554 nan 8.230 nan 0.000 0.416 297 G N 2.926 111.683 108.800 -0.072 0.000 2.939 297 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.278 297 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.278 297 G C -2.725 171.954 174.900 -0.369 0.000 1.487 297 G CA -1.019 43.986 45.100 -0.158 0.000 0.935 297 G HN 0.398 nan 8.290 nan 0.000 0.553 298 P HA 0.358 nan 4.420 nan 0.000 0.285 298 P C -0.464 176.649 177.300 -0.311 0.000 1.259 298 P CA -0.239 62.712 63.100 -0.249 0.000 0.794 298 P CB 0.860 32.501 31.700 -0.098 0.000 0.940 299 H N 2.782 121.852 119.070 0.000 0.000 2.544 299 H HA 0.240 4.782 4.556 -0.023 0.000 0.342 299 H C -1.426 173.728 175.328 -0.290 0.000 1.185 299 H CA -1.714 54.273 56.048 -0.101 0.000 1.264 299 H CB 0.143 29.979 29.762 0.124 0.000 1.607 299 H HN 0.275 nan 8.280 nan 0.000 0.550 300 P HA -0.066 nan 4.420 nan 0.000 0.226 300 P C -0.127 176.799 177.300 -0.622 0.000 1.153 300 P CA 1.132 63.775 63.100 -0.761 0.000 0.777 300 P CB 0.385 31.342 31.700 -1.237 0.000 0.794 301 W N -1.710 119.623 121.300 0.055 0.000 2.992 301 W HA 0.705 5.359 4.660 -0.010 0.000 0.342 301 W C -0.731 175.810 176.519 0.037 0.000 1.176 301 W CA -1.810 55.545 57.345 0.015 0.000 1.118 301 W CB 0.737 30.180 29.460 -0.028 0.000 1.457 301 W HN -0.334 nan 8.180 nan 0.000 0.573 302 A N 2.094 125.083 122.820 0.281 0.000 2.451 302 A HA 0.453 4.761 4.320 -0.020 0.000 0.266 302 A C -0.739 176.921 177.584 0.128 0.000 1.119 302 A CA -0.175 51.961 52.037 0.165 0.000 0.786 302 A CB -0.016 19.014 19.000 0.050 0.000 1.061 302 A HN 0.425 nan 8.150 nan 0.000 0.503 303 L N 3.777 125.109 121.223 0.183 0.000 2.287 303 L HA 0.455 4.783 4.340 -0.020 0.000 0.280 303 L C 0.813 177.779 176.870 0.161 0.000 1.055 303 L CA 0.644 55.574 54.840 0.150 0.000 0.863 303 L CB 0.333 42.557 42.059 0.276 0.000 1.245 303 L HN 0.896 nan 8.230 nan 0.000 0.432 304 T N 2.363 116.929 114.554 0.019 0.000 2.598 304 T HA 0.743 5.081 4.350 -0.020 0.000 0.254 304 T C -1.057 173.637 174.700 -0.009 0.000 0.889 304 T CA -0.369 61.722 62.100 -0.015 0.000 1.091 304 T CB 0.863 69.579 68.868 -0.254 0.000 1.437 304 T HN 0.121 nan 8.240 nan 0.000 0.542 305 F N -0.056 119.746 119.950 -0.247 0.000 2.577 305 F HA 0.813 5.328 4.527 -0.019 0.000 0.318 305 F C -0.203 175.357 175.800 -0.401 0.000 1.065 305 F CA -1.091 56.602 58.000 -0.512 0.000 0.929 305 F CB 1.864 40.208 39.000 -1.093 0.000 1.237 305 F HN 0.360 nan 8.300 nan 0.000 0.468 306 S N 2.469 118.071 115.700 -0.163 0.000 2.259 306 S HA 0.476 4.934 4.470 -0.020 0.000 0.181 306 S C -1.745 173.002 174.600 0.245 0.000 1.589 306 S CA -0.353 57.853 58.200 0.010 0.000 1.234 306 S CB -0.521 62.684 63.200 0.008 0.000 1.119 306 S HN 0.509 nan 8.310 nan 0.000 0.458 307 Y N 1.128 121.601 120.300 0.288 0.000 2.387 307 Y HA 0.707 5.245 4.550 -0.019 0.000 0.330 307 Y C 1.164 177.149 175.900 0.141 0.000 1.133 307 Y CA -0.754 57.456 58.100 0.182 0.000 1.152 307 Y CB 1.626 40.159 38.460 0.122 0.000 1.215 307 Y HN 0.527 nan 8.280 nan 0.000 0.466 308 G N 1.432 110.388 108.800 0.261 0.000 2.451 308 G HA2 0.010 3.958 3.960 -0.020 0.000 0.188 308 G HA3 0.010 3.958 3.960 -0.020 0.000 0.188 308 G C 1.407 176.369 174.900 0.103 0.000 1.512 308 G CA -0.035 45.164 45.100 0.165 0.000 0.679 308 G HN 0.528 nan 8.290 nan 0.000 0.640 309 R N 0.662 121.194 120.500 0.053 0.000 2.119 309 R HA -0.098 4.230 4.340 -0.020 0.000 0.246 309 R C 2.560 178.843 176.300 -0.028 0.000 1.146 309 R CA 2.092 58.196 56.100 0.005 0.000 0.962 309 R CB -0.467 29.822 30.300 -0.020 0.000 0.863 309 R HN 0.298 nan 8.270 nan 0.000 0.442 310 A N 0.326 123.095 122.820 -0.086 0.000 2.070 310 A HA -0.055 4.253 4.320 -0.020 0.000 0.220 310 A C 1.997 179.530 177.584 -0.085 0.000 1.159 310 A CA 1.006 52.928 52.037 -0.192 0.000 0.656 310 A CB -0.137 18.516 19.000 -0.577 0.000 0.800 310 A HN 0.399 nan 8.150 nan 0.000 0.453 311 L N -2.227 119.012 121.223 0.027 0.000 2.515 311 L HA 0.057 4.385 4.340 -0.020 0.000 0.223 311 L C 2.366 179.273 176.870 0.062 0.000 1.079 311 L CA 0.450 55.324 54.840 0.056 0.000 0.857 311 L CB 0.004 42.141 42.059 0.130 0.000 1.050 311 L HN 0.401 nan 8.230 nan 0.000 0.476 312 Q N -0.666 119.177 119.800 0.073 0.000 2.402 312 Q HA 0.159 4.487 4.340 -0.020 0.000 0.231 312 Q C 2.309 178.355 176.000 0.077 0.000 0.888 312 Q CA 0.614 56.482 55.803 0.110 0.000 0.938 312 Q CB 0.388 29.224 28.738 0.163 0.000 1.086 312 Q HN 0.409 nan 8.270 nan 0.000 0.543 313 A N 1.161 124.001 122.820 0.033 0.000 1.881 313 A HA -0.282 4.026 4.320 -0.020 0.000 0.219 313 A C 2.205 179.807 177.584 0.030 0.000 1.215 313 A CA 2.357 54.403 52.037 0.014 0.000 0.648 313 A CB -0.805 18.189 19.000 -0.011 0.000 0.832 313 A HN 0.265 nan 8.150 nan 0.000 0.455 314 S N -1.013 114.706 115.700 0.032 0.000 2.436 314 S HA -0.018 4.440 4.470 -0.020 0.000 0.228 314 S C 1.810 176.455 174.600 0.075 0.000 1.014 314 S CA 0.953 59.179 58.200 0.044 0.000 0.950 314 S CB -0.257 62.962 63.200 0.031 0.000 0.784 314 S HN 0.339 nan 8.310 nan 0.000 0.504 315 V N 2.271 122.237 119.914 0.088 0.000 2.295 315 V HA -0.180 3.928 4.120 -0.020 0.000 0.246 315 V C 2.153 178.356 176.094 0.183 0.000 1.049 315 V CA 1.603 63.974 62.300 0.118 0.000 1.024 315 V CB -0.681 31.215 31.823 0.120 0.000 0.648 315 V HN 0.432 nan 8.190 nan 0.000 0.447 316 L N -0.107 121.218 121.223 0.170 0.000 2.017 316 L HA -0.180 4.148 4.340 -0.020 0.000 0.208 316 L C 2.234 179.229 176.870 0.208 0.000 1.073 316 L CA 1.889 56.856 54.840 0.211 0.000 0.745 316 L CB -0.723 41.373 42.059 0.062 0.000 0.894 316 L HN 0.354 nan 8.230 nan 0.000 0.432 317 N N -0.920 117.853 118.700 0.122 0.000 2.453 317 N HA -0.103 4.625 4.740 -0.020 0.000 0.183 317 N C 0.619 176.190 175.510 0.101 0.000 1.041 317 N CA 1.258 54.360 53.050 0.087 0.000 0.900 317 N CB 0.026 38.543 38.487 0.050 0.000 0.961 317 N HN 0.353 nan 8.380 nan 0.000 0.443 318 T N -3.753 110.887 114.554 0.143 0.000 3.326 318 T HA 0.293 4.631 4.350 -0.020 0.000 0.274 318 T C -0.038 174.823 174.700 0.269 0.000 1.608 318 T CA -0.775 61.415 62.100 0.150 0.000 1.433 318 T CB -0.230 68.704 68.868 0.111 0.000 1.034 318 T HN 0.343 nan 8.240 nan 0.000 0.694 319 W N 1.488 122.804 121.300 0.026 0.000 5.075 319 W HA 0.131 4.780 4.660 -0.019 0.000 0.157 319 W C -0.335 176.189 176.519 0.008 0.000 1.039 319 W CA 0.525 57.888 57.345 0.031 0.000 1.759 319 W CB 0.137 29.634 29.460 0.063 0.000 0.514 319 W HN 0.253 nan 8.180 nan 0.000 1.081 320 Q N 0.420 120.171 119.800 -0.082 0.000 2.468 320 Q HA -0.160 4.168 4.340 -0.020 0.000 0.256 320 Q C 1.272 176.864 176.000 -0.681 0.000 0.984 320 Q CA 2.421 58.056 55.803 -0.280 0.000 1.110 320 Q CB -2.315 26.315 28.738 -0.180 0.000 1.527 320 Q HN 1.301 nan 8.270 nan 0.000 0.535 321 G N -0.567 107.308 108.800 -1.541 0.000 2.205 321 G HA2 -0.353 3.595 3.960 -0.020 0.000 0.261 321 G HA3 -0.353 3.595 3.960 -0.020 0.000 0.261 321 G C 0.075 174.107 174.900 -1.446 0.000 0.980 321 G CA 0.640 44.486 45.100 -2.091 0.000 0.632 321 G HN 0.355 nan 8.290 nan 0.000 0.533 322 K N 0.318 120.099 120.400 -1.032 0.000 2.297 322 K HA 0.380 4.688 4.320 -0.020 0.000 0.286 322 K C 1.054 177.605 176.600 -0.081 0.000 1.053 322 K CA -0.319 55.731 56.287 -0.395 0.000 0.940 322 K CB 1.339 33.707 32.500 -0.220 0.000 1.019 322 K HN 0.039 nan 8.250 nan 0.000 0.475 323 K N 3.093 123.521 120.400 0.048 0.000 2.360 323 K HA -0.165 4.143 4.320 -0.020 0.000 0.201 323 K C 0.789 177.478 176.600 0.148 0.000 1.046 323 K CA 1.513 57.910 56.287 0.184 0.000 0.945 323 K CB 0.111 32.678 32.500 0.111 0.000 0.750 323 K HN 0.545 nan 8.250 nan 0.000 0.464 324 E N -0.290 119.960 120.200 0.083 0.000 2.051 324 E HA -0.144 4.194 4.350 -0.020 0.000 0.192 324 E C 0.849 177.514 176.600 0.109 0.000 0.991 324 E CA 1.628 58.070 56.400 0.070 0.000 0.799 324 E CB -0.157 29.561 29.700 0.030 0.000 0.748 324 E HN 0.476 nan 8.360 nan 0.000 0.449 325 N N 0.024 118.820 118.700 0.160 0.000 2.313 325 N HA 0.045 4.773 4.740 -0.020 0.000 0.207 325 N C 0.947 176.625 175.510 0.279 0.000 1.141 325 N CA -0.321 52.849 53.050 0.200 0.000 0.830 325 N CB 0.712 39.314 38.487 0.192 0.000 1.008 325 N HN -0.088 nan 8.380 nan 0.000 0.481 326 V N 1.370 121.447 119.914 0.271 0.000 2.261 326 V HA -0.289 3.819 4.120 -0.020 0.000 0.246 326 V C 2.526 178.662 176.094 0.070 0.000 1.047 326 V CA 2.149 64.540 62.300 0.152 0.000 1.015 326 V CB -0.724 31.170 31.823 0.118 0.000 0.642 326 V HN 0.401 nan 8.190 nan 0.000 0.446 327 A N -0.318 122.546 122.820 0.074 0.000 1.917 327 A HA -0.326 3.982 4.320 -0.020 0.000 0.219 327 A C 2.221 179.838 177.584 0.056 0.000 1.182 327 A CA 2.539 54.608 52.037 0.053 0.000 0.633 327 A CB -0.523 18.508 19.000 0.052 0.000 0.819 327 A HN 0.488 nan 8.150 nan 0.000 0.448 328 K N -0.519 119.926 120.400 0.076 0.000 2.288 328 K HA 0.170 4.478 4.320 -0.020 0.000 0.201 328 K C 1.851 178.497 176.600 0.076 0.000 1.048 328 K CA 1.095 57.426 56.287 0.075 0.000 0.956 328 K CB -0.275 32.275 32.500 0.084 0.000 0.746 328 K HN 0.388 nan 8.250 nan 0.000 0.461 329 A N 0.597 123.465 122.820 0.079 0.000 1.935 329 A HA -0.038 4.270 4.320 -0.020 0.000 0.214 329 A C 1.811 179.406 177.584 0.017 0.000 1.178 329 A CA 0.633 52.704 52.037 0.055 0.000 0.640 329 A CB -0.228 18.781 19.000 0.015 0.000 0.825 329 A HN 0.116 nan 8.150 nan 0.000 0.447 330 R N 0.446 120.947 120.500 0.002 0.000 2.083 330 R HA -0.156 4.172 4.340 -0.020 0.000 0.237 330 R C 1.802 178.124 176.300 0.038 0.000 1.137 330 R CA 1.593 57.697 56.100 0.007 0.000 0.951 330 R CB -0.990 29.314 30.300 0.007 0.000 0.851 330 R HN 0.720 nan 8.270 nan 0.000 0.434 331 E N 0.383 120.610 120.200 0.044 0.000 2.086 331 E HA -0.200 4.138 4.350 -0.020 0.000 0.205 331 E C 2.034 178.663 176.600 0.048 0.000 1.027 331 E CA 1.922 58.353 56.400 0.051 0.000 0.830 331 E CB -0.156 29.573 29.700 0.049 0.000 0.751 331 E HN 0.071 nan 8.360 nan 0.000 0.456 332 V N 0.826 120.767 119.914 0.045 0.000 2.453 332 V HA -0.204 3.904 4.120 -0.020 0.000 0.247 332 V C 2.196 178.310 176.094 0.034 0.000 1.048 332 V CA 1.212 63.536 62.300 0.040 0.000 1.049 332 V CB -0.305 31.546 31.823 0.047 0.000 0.672 332 V HN 0.212 nan 8.190 nan 0.000 0.457 333 L N -0.270 120.977 121.223 0.040 0.000 2.005 333 L HA -0.107 4.221 4.340 -0.020 0.000 0.207 333 L C 2.198 179.107 176.870 0.065 0.000 1.072 333 L CA 1.889 56.758 54.840 0.047 0.000 0.744 333 L CB -0.471 41.612 42.059 0.041 0.000 0.895 333 L HN 0.181 nan 8.230 nan 0.000 0.433 334 L N -0.793 120.485 121.223 0.091 0.000 2.131 334 L HA -0.242 4.086 4.340 -0.020 0.000 0.210 334 L C 2.658 179.546 176.870 0.029 0.000 1.092 334 L CA 1.443 56.369 54.840 0.144 0.000 0.759 334 L CB -0.528 41.641 42.059 0.183 0.000 0.903 334 L HN 0.514 nan 8.230 nan 0.000 0.435 335 Q N -0.222 119.584 119.800 0.009 0.000 2.016 335 Q HA -0.197 4.130 4.340 -0.020 0.000 0.200 335 Q C 2.455 178.404 176.000 -0.086 0.000 0.978 335 Q CA 1.284 57.069 55.803 -0.030 0.000 0.833 335 Q CB 0.116 28.857 28.738 0.005 0.000 0.895 335 Q HN 0.314 nan 8.270 nan 0.000 0.427 336 R N -0.232 120.227 120.500 -0.068 0.000 2.092 336 R HA -0.049 4.279 4.340 -0.020 0.000 0.231 336 R C 2.134 178.324 176.300 -0.184 0.000 1.119 336 R CA 1.072 57.103 56.100 -0.115 0.000 0.970 336 R CB -0.558 29.701 30.300 -0.068 0.000 0.864 336 R HN 0.339 nan 8.270 nan 0.000 0.440 337 A N 0.913 123.663 122.820 -0.117 0.000 1.902 337 A HA -0.209 4.099 4.320 -0.020 0.000 0.217 337 A C 2.063 179.426 177.584 -0.367 0.000 1.181 337 A CA 1.666 53.649 52.037 -0.089 0.000 0.623 337 A CB -0.422 18.685 19.000 0.178 0.000 0.818 337 A HN 0.420 nan 8.150 nan 0.000 0.443 338 E N -0.351 119.431 120.200 -0.697 0.000 2.152 338 E HA -0.045 4.293 4.350 -0.020 0.000 0.192 338 E C 2.114 178.455 176.600 -0.433 0.000 0.983 338 E CA 0.798 56.593 56.400 -1.008 0.000 0.818 338 E CB -0.223 28.923 29.700 -0.924 0.000 0.758 338 E HN 0.543 nan 8.360 nan 0.000 0.467 339 A N 1.421 124.051 122.820 -0.317 0.000 1.902 339 A HA -0.202 4.106 4.320 -0.020 0.000 0.217 339 A C 1.907 179.189 177.584 -0.503 0.000 1.181 339 A CA 1.630 53.476 52.037 -0.318 0.000 0.623 339 A CB -0.513 18.275 19.000 -0.353 0.000 0.818 339 A HN 0.262 nan 8.150 nan 0.000 0.443 340 N N -0.346 118.057 118.700 -0.495 0.000 2.354 340 N HA -0.077 4.651 4.740 -0.020 0.000 0.179 340 N C 1.932 177.279 175.510 -0.271 0.000 1.021 340 N CA 1.245 53.963 53.050 -0.554 0.000 0.887 340 N CB -0.345 37.499 38.487 -1.072 0.000 0.974 340 N HN 0.473 nan 8.380 nan 0.000 0.437 341 S N 0.952 116.562 115.700 -0.150 0.000 2.368 341 S HA 0.039 4.497 4.470 -0.020 0.000 0.225 341 S C 1.955 176.513 174.600 -0.071 0.000 1.030 341 S CA 0.621 58.827 58.200 0.011 0.000 0.999 341 S CB -0.129 63.108 63.200 0.063 0.000 0.844 341 S HN 0.207 nan 8.310 nan 0.000 0.459 342 L N 0.870 122.100 121.223 0.012 0.000 2.141 342 L HA -0.000 4.328 4.340 -0.020 0.000 0.209 342 L C 2.869 179.844 176.870 0.175 0.000 1.094 342 L CA 1.056 56.012 54.840 0.194 0.000 0.763 342 L CB -0.581 41.620 42.059 0.237 0.000 0.908 342 L HN 0.411 nan 8.230 nan 0.000 0.437 343 A N -0.767 122.089 122.820 0.061 0.000 1.969 343 A HA -0.186 4.122 4.320 -0.020 0.000 0.218 343 A C 2.327 179.968 177.584 0.095 0.000 1.169 343 A CA 2.062 54.150 52.037 0.086 0.000 0.635 343 A CB -0.772 18.203 19.000 -0.042 0.000 0.810 343 A HN 0.333 nan 8.150 nan 0.000 0.445 344 T N -0.944 113.626 114.554 0.026 0.000 2.699 344 T HA -0.192 4.146 4.350 -0.020 0.000 0.268 344 T C 1.538 176.236 174.700 -0.003 0.000 1.036 344 T CA 2.041 64.130 62.100 -0.018 0.000 1.147 344 T CB -0.444 68.314 68.868 -0.184 0.000 0.862 344 T HN 0.617 nan 8.240 nan 0.000 0.446 345 Y N 0.433 120.816 120.300 0.139 0.000 2.516 345 Y HA 0.299 4.836 4.550 -0.022 0.000 0.291 345 Y C 1.979 177.944 175.900 0.108 0.000 1.131 345 Y CA -0.115 58.053 58.100 0.113 0.000 1.281 345 Y CB -0.507 38.012 38.460 0.099 0.000 1.013 345 Y HN 0.335 nan 8.280 nan 0.000 0.554 346 G N 0.521 109.472 108.800 0.252 0.000 2.171 346 G HA2 -0.243 3.705 3.960 -0.020 0.000 0.238 346 G HA3 -0.243 3.705 3.960 -0.020 0.000 0.238 346 G C 0.263 175.274 174.900 0.185 0.000 1.039 346 G CA 0.089 45.308 45.100 0.198 0.000 0.759 346 G HN 0.248 nan 8.290 nan 0.000 0.501 347 K N -0.591 119.943 120.400 0.223 0.000 3.165 347 K HA 0.212 4.520 4.320 -0.020 0.000 0.206 347 K C -0.725 175.994 176.600 0.199 0.000 1.123 347 K CA -0.560 55.833 56.287 0.177 0.000 0.978 347 K CB 0.852 33.450 32.500 0.164 0.000 0.749 347 K HN 0.456 nan 8.250 nan 0.000 0.454 348 Y N 1.000 121.342 120.300 0.069 0.000 2.328 348 Y HA 0.280 4.818 4.550 -0.020 0.000 0.337 348 Y C 0.665 176.581 175.900 0.027 0.000 0.966 348 Y CA -0.300 57.823 58.100 0.039 0.000 1.136 348 Y CB 1.218 39.693 38.460 0.024 0.000 1.170 348 Y HN -0.081 nan 8.280 nan 0.000 0.470 349 K N 3.257 123.296 120.400 -0.601 0.000 2.267 349 K HA 0.338 4.646 4.320 -0.020 0.000 0.213 349 K C 1.145 177.235 176.600 -0.850 0.000 1.060 349 K CA 0.651 56.616 56.287 -0.538 0.000 0.935 349 K CB -0.156 32.191 32.500 -0.256 0.000 1.096 349 K HN 0.904 nan 8.250 nan 0.000 0.468 350 G N 1.102 109.438 108.800 -0.772 0.000 2.283 350 G HA2 -0.073 3.875 3.960 -0.020 0.000 0.280 350 G HA3 -0.073 3.875 3.960 -0.020 0.000 0.280 350 G C 0.536 175.304 174.900 -0.220 0.000 1.029 350 G CA 0.838 45.640 45.100 -0.496 0.000 0.840 350 G HN 0.723 nan 8.290 nan 0.000 0.505 358 G N 0.718 109.526 108.800 0.015 0.000 2.464 358 G HA2 0.331 4.279 3.960 -0.020 0.000 0.214 358 G HA3 0.331 4.279 3.960 -0.020 0.000 0.214 358 G C 1.283 176.199 174.900 0.027 0.000 1.218 358 G CA 1.261 46.374 45.100 0.021 0.000 0.794 358 G HN 2.121 nan 8.290 nan 0.000 0.542 359 A N -0.408 122.428 122.820 0.028 0.000 2.364 359 A HA -0.069 4.239 4.320 -0.020 0.000 0.288 359 A C 0.899 178.512 177.584 0.047 0.000 1.433 359 A CA 0.853 52.908 52.037 0.030 0.000 0.757 359 A CB -1.814 17.196 19.000 0.017 0.000 1.098 359 A HN 0.628 nan 8.150 nan 0.000 0.380 360 S N -0.555 115.191 115.700 0.077 0.000 2.579 360 S HA 0.477 4.935 4.470 -0.020 0.000 0.275 360 S C 0.516 175.192 174.600 0.128 0.000 1.345 360 S CA -0.076 58.186 58.200 0.104 0.000 1.031 360 S CB 0.450 63.747 63.200 0.161 0.000 0.892 360 S HN 0.590 nan 8.310 nan 0.000 0.529 361 L N 3.439 124.718 121.223 0.093 0.000 2.277 361 L HA 0.453 4.781 4.340 -0.020 0.000 0.284 361 L C -0.569 176.360 176.870 0.099 0.000 1.028 361 L CA -0.554 54.341 54.840 0.091 0.000 0.835 361 L CB 0.110 42.196 42.059 0.044 0.000 1.215 361 L HN 0.603 nan 8.230 nan 0.000 0.425 362 Y N 2.901 123.206 120.300 0.007 0.000 2.496 362 Y HA 0.520 5.058 4.550 -0.020 0.000 0.325 362 Y C 0.185 176.093 175.900 0.013 0.000 1.271 362 Y CA -0.231 57.876 58.100 0.011 0.000 1.368 362 Y CB 1.455 39.925 38.460 0.016 0.000 1.415 362 Y HN 0.619 nan 8.280 nan 0.000 0.527 363 E N 0.369 120.655 120.200 0.143 0.000 2.472 363 E HA 0.305 4.643 4.350 -0.020 0.000 0.290 363 E C -1.637 175.035 176.600 0.119 0.000 1.059 363 E CA -1.186 55.282 56.400 0.113 0.000 0.861 363 E CB 1.347 31.061 29.700 0.025 0.000 1.213 363 E HN 0.646 nan 8.360 nan 0.000 0.425 364 K N 1.046 121.523 120.400 0.128 0.000 1.135 364 K HA -0.307 4.001 4.320 -0.020 0.000 0.764 364 K C -0.686 175.988 176.600 0.123 0.000 1.864 364 K CA 0.854 57.202 56.287 0.101 0.000 1.361 364 K CB -0.619 31.913 32.500 0.054 0.000 2.469 364 K HN 0.950 nan 8.250 nan 0.000 0.418 365 K N -1.915 118.550 120.400 0.110 0.000 5.248 365 K HA -0.141 4.167 4.320 -0.020 0.000 0.573 365 K C -1.495 175.232 176.600 0.212 0.000 2.577 365 K CA 1.634 57.986 56.287 0.107 0.000 2.028 365 K CB -0.623 31.898 32.500 0.035 0.000 2.551 365 K HN 0.686 nan 8.250 nan 0.000 0.155 366 Y N 0.000 120.313 120.300 0.021 0.000 2.660 366 Y HA 0.000 4.538 4.550 -0.020 0.000 0.201 366 Y CA 0.000 58.114 58.100 0.022 0.000 1.940 366 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 366 Y HN 0.000 nan 8.280 nan 0.000 0.758