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 2v5j_1_B DATA FIRST_RESID -8 DATA SEQUENCE TENLYFQGAM ENSFKAALKA GRPQIGLWLG LSSSYSAELL AGAGFDWLLI DATA SEQUENCE DGEHAPNNVQ TVLTQLQAIA PYPSQPVVRP SWNDPVQIKQ LLDVGTQTLL DATA SEQUENCE VPMVQNADEA REAVRATRYP PAGIRGVGSA LARASRWNRI PDYLQKANDQ DATA SEQUENCE MCVLVQIETR EAMKNLPQIL DVEGVDGVFI GPADLSADMG YAGNPQHPEV DATA SEQUENCE QAAIEQAIVQ IRESGKAPGI LIANEQLAKR YLELGALFVA VGVDTTLLAR DATA SEQUENCE AAEALAARFG AQ 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.720 174.700 0.033 0.000 1.109 -8 T CA 0.000 62.116 62.100 0.027 0.000 1.349 -8 T CB 0.000 68.870 68.868 0.003 0.000 0.612 -7 E N 2.494 122.720 120.200 0.043 0.000 2.038 -7 E HA -0.109 4.245 4.350 0.007 0.000 0.195 -7 E C 1.729 178.438 176.600 0.181 0.000 1.000 -7 E CA 1.552 57.984 56.400 0.052 0.000 0.803 -7 E CB -0.393 29.422 29.700 0.191 0.000 0.750 -7 E HN 0.499 nan 8.360 nan 0.000 0.448 -6 N N 1.122 119.957 118.700 0.226 0.000 2.061 -6 N HA -0.155 4.589 4.740 0.007 0.000 0.193 -6 N C 2.126 177.739 175.510 0.172 0.000 1.030 -6 N CA 0.912 54.110 53.050 0.246 0.000 0.856 -6 N CB -0.645 37.934 38.487 0.153 0.000 1.023 -6 N HN 0.156 nan 8.380 nan 0.000 0.424 -5 L N -0.586 120.696 121.223 0.099 0.000 2.093 -5 L HA -0.166 4.178 4.340 0.007 0.000 0.208 -5 L C 2.292 179.172 176.870 0.017 0.000 1.085 -5 L CA 1.045 55.917 54.840 0.054 0.000 0.755 -5 L CB -0.533 41.549 42.059 0.039 0.000 0.904 -5 L HN 0.175 nan 8.230 nan 0.000 0.435 -4 Y N 0.524 120.748 120.300 -0.125 0.000 2.097 -4 Y HA -0.321 4.233 4.550 0.007 0.000 0.282 -4 Y C 2.257 178.034 175.900 -0.204 0.000 1.152 -4 Y CA 1.698 59.652 58.100 -0.243 0.000 1.136 -4 Y CB -0.478 37.707 38.460 -0.459 0.000 0.975 -4 Y HN -0.033 nan 8.280 nan 0.000 0.498 -3 F N 0.865 120.787 119.950 -0.045 0.000 2.186 -3 F HA -0.170 4.361 4.527 0.007 0.000 0.299 -3 F C 2.508 178.235 175.800 -0.123 0.000 1.090 -3 F CA 1.638 59.562 58.000 -0.125 0.000 1.307 -3 F CB -1.027 38.026 39.000 0.090 0.000 1.019 -3 F HN 0.148 nan 8.300 nan 0.000 0.489 -2 Q N -0.323 119.540 119.800 0.104 0.000 2.135 -2 Q HA -0.133 4.211 4.340 0.007 0.000 0.204 -2 Q C 2.515 178.504 176.000 -0.019 0.000 0.981 -2 Q CA 1.383 57.216 55.803 0.050 0.000 0.856 -2 Q CB -0.707 28.060 28.738 0.047 0.000 0.902 -2 Q HN 0.523 nan 8.270 nan 0.000 0.425 -1 G N 0.148 108.892 108.800 -0.094 0.000 2.551 -1 G HA2 0.019 3.983 3.960 0.007 0.000 0.216 -1 G HA3 0.019 3.983 3.960 0.007 0.000 0.216 -1 G C 1.385 176.192 174.900 -0.156 0.000 1.137 -1 G CA 0.514 45.544 45.100 -0.115 0.000 0.798 -1 G HN 0.367 nan 8.290 nan 0.000 0.536 0 A N 0.322 122.984 122.820 -0.263 0.000 2.119 0 A HA 0.151 4.475 4.320 0.007 0.000 0.217 0 A C 2.146 179.694 177.584 -0.061 0.000 1.153 0 A CA 1.683 53.576 52.037 -0.240 0.000 0.692 0 A CB -0.217 18.550 19.000 -0.389 0.000 0.799 0 A HN 0.384 nan 8.150 nan 0.000 0.458 1 M N 0.066 119.656 119.600 -0.016 0.000 2.236 1 M HA 0.048 4.532 4.480 0.007 0.000 0.266 1 M C 0.813 177.118 176.300 0.008 0.000 1.070 1 M CA 1.021 56.340 55.300 0.031 0.000 1.137 1 M CB -0.175 32.449 32.600 0.041 0.000 1.378 1 M HN 0.337 nan 8.290 nan 0.000 0.426 2 E N 1.627 121.823 120.200 -0.007 0.000 2.417 2 E HA -0.048 4.306 4.350 0.007 0.000 0.261 2 E C -0.663 175.940 176.600 0.005 0.000 1.000 2 E CA 0.093 56.490 56.400 -0.006 0.000 0.919 2 E CB 0.051 29.745 29.700 -0.009 0.000 0.955 2 E HN 0.256 nan 8.360 nan 0.000 0.455 3 N N 3.630 122.334 118.700 0.007 0.000 2.521 3 N HA 0.064 4.808 4.740 0.007 0.000 0.236 3 N C -0.289 175.245 175.510 0.040 0.000 1.067 3 N CA 0.047 53.114 53.050 0.027 0.000 0.939 3 N CB 0.685 39.183 38.487 0.019 0.000 1.201 3 N HN 0.408 nan 8.380 nan 0.000 0.511 4 S N 2.679 118.417 115.700 0.063 0.000 2.406 4 S HA -0.074 4.400 4.470 0.007 0.000 0.228 4 S C 1.367 176.013 174.600 0.077 0.000 1.020 4 S CA 0.288 58.524 58.200 0.061 0.000 0.965 4 S CB -0.246 62.999 63.200 0.074 0.000 0.798 4 S HN 0.686 nan 8.310 nan 0.000 0.488 5 F N 2.674 122.604 119.950 -0.033 0.000 2.102 5 F HA -0.076 4.455 4.527 0.006 0.000 0.298 5 F C 2.234 177.966 175.800 -0.113 0.000 1.105 5 F CA 1.710 59.667 58.000 -0.071 0.000 1.239 5 F CB -0.298 38.639 39.000 -0.105 0.000 0.991 5 F HN 0.013 nan 8.300 nan 0.000 0.474 6 K N 0.377 120.768 120.400 -0.014 0.000 2.032 6 K HA -0.202 4.122 4.320 0.007 0.000 0.209 6 K C 2.224 178.726 176.600 -0.164 0.000 1.048 6 K CA 1.391 57.601 56.287 -0.127 0.000 0.927 6 K CB -0.523 31.956 32.500 -0.035 0.000 0.712 6 K HN 0.341 nan 8.250 nan 0.000 0.441 7 A N 0.924 123.685 122.820 -0.098 0.000 1.908 7 A HA -0.135 4.189 4.320 0.007 0.000 0.218 7 A C 2.314 179.831 177.584 -0.112 0.000 1.181 7 A CA 1.982 53.969 52.037 -0.082 0.000 0.627 7 A CB -0.812 18.163 19.000 -0.042 0.000 0.818 7 A HN 0.515 nan 8.150 nan 0.000 0.445 8 A N -0.358 122.371 122.820 -0.151 0.000 1.898 8 A HA 0.015 4.339 4.320 0.007 0.000 0.216 8 A C 2.166 179.622 177.584 -0.212 0.000 1.181 8 A CA 1.373 53.315 52.037 -0.158 0.000 0.620 8 A CB -0.535 18.373 19.000 -0.154 0.000 0.819 8 A HN 0.469 nan 8.150 nan 0.000 0.442 9 L N -0.680 120.331 121.223 -0.352 0.000 2.017 9 L HA -0.179 4.165 4.340 0.007 0.000 0.208 9 L C 2.472 179.243 176.870 -0.166 0.000 1.073 9 L CA 1.296 55.950 54.840 -0.310 0.000 0.745 9 L CB -0.475 41.321 42.059 -0.439 0.000 0.894 9 L HN 0.250 nan 8.230 nan 0.000 0.432 10 K N 0.374 120.686 120.400 -0.147 0.000 2.147 10 K HA -0.079 4.246 4.320 0.007 0.000 0.205 10 K C 1.969 178.529 176.600 -0.067 0.000 1.049 10 K CA 1.389 57.621 56.287 -0.090 0.000 0.936 10 K CB -0.437 32.016 32.500 -0.079 0.000 0.722 10 K HN 0.259 nan 8.250 nan 0.000 0.446 11 A N 0.355 123.133 122.820 -0.070 0.000 2.206 11 A HA 0.191 4.515 4.320 0.007 0.000 0.211 11 A C 1.277 178.838 177.584 -0.038 0.000 1.158 11 A CA 0.990 52.999 52.037 -0.047 0.000 0.761 11 A CB -0.446 18.529 19.000 -0.042 0.000 0.801 11 A HN 0.373 nan 8.150 nan 0.000 0.473 12 G N -0.347 108.424 108.800 -0.048 0.000 2.221 12 G HA2 -0.267 3.697 3.960 0.007 0.000 0.265 12 G HA3 -0.267 3.697 3.960 0.007 0.000 0.265 12 G C 0.067 174.956 174.900 -0.018 0.000 1.041 12 G CA 0.215 45.297 45.100 -0.029 0.000 0.807 12 G HN 0.632 nan 8.290 nan 0.000 0.502 13 R N 0.582 121.064 120.500 -0.031 0.000 2.202 13 R HA 0.365 4.709 4.340 0.007 0.000 0.334 13 R C -2.462 173.844 176.300 0.010 0.000 1.036 13 R CA -1.778 54.318 56.100 -0.006 0.000 0.878 13 R CB 1.037 31.331 30.300 -0.010 0.000 1.067 13 R HN 0.114 nan 8.270 nan 0.000 0.457 14 P HA -0.049 nan 4.420 nan 0.000 0.266 14 P C -0.799 176.591 177.300 0.150 0.000 1.195 14 P CA 0.171 63.331 63.100 0.099 0.000 0.768 14 P CB 0.679 32.443 31.700 0.106 0.000 0.838 15 Q N 2.556 122.502 119.800 0.243 0.000 2.309 15 Q HA 0.408 4.753 4.340 0.007 0.000 0.270 15 Q C -0.520 175.897 176.000 0.695 0.000 1.023 15 Q CA -0.621 55.428 55.803 0.411 0.000 0.758 15 Q CB 1.919 30.859 28.738 0.338 0.000 1.247 15 Q HN 0.369 nan 8.270 nan 0.000 0.455 16 I N 1.876 122.794 120.570 0.580 0.000 2.342 16 I HA 0.503 4.677 4.170 0.007 0.000 0.291 16 I C 0.790 177.147 176.117 0.400 0.000 1.010 16 I CA -0.073 61.525 61.300 0.497 0.000 1.308 16 I CB 0.874 39.059 38.000 0.308 0.000 1.400 16 I HN 0.533 nan 8.210 nan 0.000 0.488 17 G N 5.802 114.596 108.800 -0.010 0.000 2.569 17 G HA2 0.688 4.652 3.960 0.007 0.000 0.300 17 G HA3 0.688 4.652 3.960 0.007 0.000 0.300 17 G C -1.797 172.649 174.900 -0.756 0.000 1.269 17 G CA -0.470 44.015 45.100 -1.026 0.000 0.959 17 G HN 0.405 nan 8.290 nan 0.000 0.478 18 L N 0.225 120.821 121.223 -1.044 0.000 2.386 18 L HA 0.595 4.939 4.340 0.007 0.000 0.271 18 L C -0.698 175.876 176.870 -0.494 0.000 0.993 18 L CA -1.046 53.269 54.840 -0.875 0.000 0.819 18 L CB 1.804 43.009 42.059 -1.423 0.000 1.294 18 L HN 0.644 nan 8.230 nan 0.000 0.414 19 W N 6.543 127.577 121.300 -0.444 0.000 2.272 19 W HA 0.353 5.016 4.660 0.006 0.000 0.318 19 W C -1.082 175.301 176.519 -0.227 0.000 1.255 19 W CA -0.556 56.622 57.345 -0.279 0.000 1.200 19 W CB 1.247 30.615 29.460 -0.154 0.000 1.170 19 W HN 0.367 nan 8.180 nan 0.000 0.549 20 L N 5.274 126.404 121.223 -0.156 0.000 2.295 20 L HA 0.312 4.656 4.340 0.007 0.000 0.281 20 L C 1.044 177.898 176.870 -0.027 0.000 1.018 20 L CA -0.180 54.600 54.840 -0.101 0.000 0.841 20 L CB 1.001 42.966 42.059 -0.156 0.000 1.218 20 L HN 0.682 nan 8.230 nan 0.000 0.424 21 G N 2.624 111.461 108.800 0.062 0.000 3.159 21 G HA2 0.128 4.092 3.960 0.007 0.000 0.232 21 G HA3 0.128 4.092 3.960 0.007 0.000 0.232 21 G C 1.078 176.007 174.900 0.048 0.000 1.116 21 G CA -0.119 45.034 45.100 0.087 0.000 0.767 21 G HN 0.498 nan 8.290 nan 0.000 0.547 22 L N 0.549 121.787 121.223 0.024 0.000 2.465 22 L HA 0.055 4.399 4.340 0.007 0.000 0.224 22 L C 1.445 178.329 176.870 0.024 0.000 1.145 22 L CA 0.445 55.300 54.840 0.024 0.000 0.834 22 L CB -0.109 41.962 42.059 0.019 0.000 0.944 22 L HN 0.155 nan 8.230 nan 0.000 0.451 23 S N -0.471 115.237 115.700 0.013 0.000 3.698 23 S HA -0.179 4.295 4.470 0.007 0.000 0.338 23 S C 0.251 174.864 174.600 0.021 0.000 1.089 23 S CA 0.912 59.120 58.200 0.014 0.000 0.991 23 S CB -1.324 61.889 63.200 0.022 0.000 0.909 23 S HN 0.553 nan 8.310 nan 0.000 0.485 24 S N 0.166 115.882 115.700 0.025 0.000 2.571 24 S HA 0.635 5.109 4.470 0.007 0.000 0.284 24 S C 0.999 175.632 174.600 0.054 0.000 1.128 24 S CA 0.062 58.293 58.200 0.051 0.000 0.970 24 S CB 1.679 64.925 63.200 0.077 0.000 1.039 24 S HN 0.614 nan 8.310 nan 0.000 0.485 25 S N 4.055 119.798 115.700 0.072 0.000 2.447 25 S HA -0.104 4.370 4.470 0.007 0.000 0.233 25 S C 1.458 176.124 174.600 0.109 0.000 1.006 25 S CA 0.661 58.905 58.200 0.074 0.000 0.957 25 S CB -0.622 62.626 63.200 0.080 0.000 0.773 25 S HN 0.823 nan 8.310 nan 0.000 0.507 26 Y N 3.525 123.824 120.300 -0.001 0.000 2.153 26 Y HA -0.059 4.495 4.550 0.007 0.000 0.289 26 Y C 2.828 178.720 175.900 -0.014 0.000 1.127 26 Y CA 1.395 59.495 58.100 0.000 0.000 1.131 26 Y CB -0.798 37.664 38.460 0.004 0.000 0.995 26 Y HN 0.432 nan 8.280 nan 0.000 0.505 27 S N 0.290 115.996 115.700 0.009 0.000 2.419 27 S HA -0.169 4.305 4.470 0.007 0.000 0.233 27 S C 2.201 176.730 174.600 -0.118 0.000 1.016 27 S CA 0.855 59.001 58.200 -0.090 0.000 0.974 27 S CB -1.028 62.167 63.200 -0.008 0.000 0.786 27 S HN 0.486 nan 8.310 nan 0.000 0.492 28 A N 1.912 124.683 122.820 -0.081 0.000 1.877 28 A HA -0.132 4.192 4.320 0.007 0.000 0.216 28 A C 2.221 179.701 177.584 -0.173 0.000 1.186 28 A CA 1.653 53.626 52.037 -0.106 0.000 0.620 28 A CB -0.907 18.054 19.000 -0.065 0.000 0.822 28 A HN 0.685 nan 8.150 nan 0.000 0.443 29 E N -0.331 119.765 120.200 -0.173 0.000 2.051 29 E HA -0.193 4.161 4.350 0.007 0.000 0.192 29 E C 2.010 178.378 176.600 -0.387 0.000 0.991 29 E CA 1.197 57.439 56.400 -0.263 0.000 0.799 29 E CB -0.230 29.405 29.700 -0.108 0.000 0.748 29 E HN 0.599 nan 8.360 nan 0.000 0.449 30 L N 0.637 121.671 121.223 -0.315 0.000 2.012 30 L HA -0.210 4.134 4.340 0.007 0.000 0.210 30 L C 2.328 179.069 176.870 -0.214 0.000 1.073 30 L CA 1.316 55.996 54.840 -0.266 0.000 0.748 30 L CB -0.136 41.759 42.059 -0.272 0.000 0.891 30 L HN 0.241 nan 8.230 nan 0.000 0.431 31 L N -0.418 120.694 121.223 -0.186 0.000 2.217 31 L HA -0.087 4.258 4.340 0.007 0.000 0.211 31 L C 2.704 179.503 176.870 -0.119 0.000 1.107 31 L CA 0.709 55.486 54.840 -0.105 0.000 0.783 31 L CB -0.627 41.369 42.059 -0.105 0.000 0.919 31 L HN 0.343 nan 8.230 nan 0.000 0.442 32 A N 0.100 122.737 122.820 -0.305 0.000 2.125 32 A HA -0.081 4.243 4.320 0.007 0.000 0.219 32 A C 2.158 179.500 177.584 -0.403 0.000 1.156 32 A CA 1.480 53.279 52.037 -0.397 0.000 0.671 32 A CB -0.761 17.837 19.000 -0.669 0.000 0.794 32 A HN 0.434 nan 8.150 nan 0.000 0.459 33 G N -1.725 106.846 108.800 -0.383 0.000 3.042 33 G HA2 0.322 4.286 3.960 0.007 0.000 0.212 33 G HA3 0.322 4.286 3.960 0.007 0.000 0.212 33 G C 1.166 176.078 174.900 0.020 0.000 1.166 33 G CA 0.770 45.836 45.100 -0.057 0.000 0.767 33 G HN 0.629 nan 8.290 nan 0.000 0.546 34 A N -0.342 122.491 122.820 0.022 0.000 2.123 34 A HA 0.488 4.812 4.320 0.007 0.000 0.214 34 A C 1.877 179.397 177.584 -0.107 0.000 1.152 34 A CA 1.387 53.433 52.037 0.015 0.000 0.728 34 A CB -0.138 18.945 19.000 0.138 0.000 0.814 34 A HN 1.401 nan 8.150 nan 0.000 0.464 35 G N -2.196 106.565 108.800 -0.065 0.000 2.143 35 G HA2 -0.146 3.818 3.960 0.007 0.000 0.175 35 G HA3 -0.146 3.818 3.960 0.007 0.000 0.175 35 G C -0.136 174.631 174.900 -0.223 0.000 1.004 35 G CA -0.263 44.760 45.100 -0.130 0.000 0.671 35 G HN 0.221 nan 8.290 nan 0.000 0.512 36 F N 1.256 121.222 119.950 0.027 0.000 2.382 36 F HA 0.397 4.929 4.527 0.007 0.000 0.331 36 F C 1.556 177.422 175.800 0.109 0.000 1.121 36 F CA -0.182 57.839 58.000 0.036 0.000 1.183 36 F CB 0.719 39.691 39.000 -0.046 0.000 1.207 36 F HN -0.041 nan 8.300 nan 0.000 0.555 37 D N 1.103 121.731 120.400 0.380 0.000 2.183 37 D HA -0.103 4.541 4.640 0.007 0.000 0.203 37 D C 0.047 176.675 176.300 0.547 0.000 0.969 37 D CA 1.322 55.577 54.000 0.426 0.000 0.842 37 D CB 0.153 41.244 40.800 0.484 0.000 0.957 37 D HN 0.457 nan 8.370 nan 0.000 0.484 38 W N 0.218 121.681 121.300 0.271 0.000 3.083 38 W HA 0.621 5.285 4.660 0.007 0.000 0.333 38 W C -1.966 174.565 176.519 0.020 0.000 1.217 38 W CA -1.017 56.398 57.345 0.116 0.000 1.170 38 W CB 0.561 30.059 29.460 0.063 0.000 1.437 38 W HN -0.372 nan 8.180 nan 0.000 0.557 39 L N 3.647 124.867 121.223 -0.005 0.000 2.410 39 L HA 0.435 4.779 4.340 0.007 0.000 0.270 39 L C -0.580 176.148 176.870 -0.237 0.000 0.983 39 L CA -1.087 53.598 54.840 -0.257 0.000 0.822 39 L CB 2.265 44.220 42.059 -0.174 0.000 1.285 39 L HN 0.329 nan 8.230 nan 0.000 0.409 40 L N 5.151 126.103 121.223 -0.452 0.000 2.262 40 L HA 0.496 4.840 4.340 0.007 0.000 0.288 40 L C -0.423 176.120 176.870 -0.544 0.000 1.035 40 L CA -0.206 54.301 54.840 -0.555 0.000 0.820 40 L CB 1.183 42.579 42.059 -1.105 0.000 1.204 40 L HN 0.570 nan 8.230 nan 0.000 0.424 41 I N 4.904 125.257 120.570 -0.362 0.000 2.308 41 I HA 0.071 4.245 4.170 0.007 0.000 0.293 41 I C 0.142 176.095 176.117 -0.273 0.000 1.078 41 I CA -0.195 60.950 61.300 -0.259 0.000 1.292 41 I CB 0.729 38.631 38.000 -0.163 0.000 1.423 41 I HN 0.500 nan 8.210 nan 0.000 0.493 42 D N 5.685 125.929 120.400 -0.260 0.000 2.352 42 D HA 0.140 4.785 4.640 0.007 0.000 0.245 42 D C 1.084 177.350 176.300 -0.057 0.000 1.224 42 D CA -0.081 53.818 54.000 -0.169 0.000 0.879 42 D CB 1.501 42.290 40.800 -0.017 0.000 1.057 42 D HN 0.667 nan 8.370 nan 0.000 0.491 43 G N 3.157 111.919 108.800 -0.064 0.000 2.985 43 G HA2 -0.102 3.862 3.960 0.007 0.000 0.209 43 G HA3 -0.102 3.862 3.960 0.007 0.000 0.209 43 G C 1.031 175.915 174.900 -0.027 0.000 1.165 43 G CA -0.074 45.005 45.100 -0.035 0.000 0.776 43 G HN 0.547 nan 8.290 nan 0.000 0.541 44 E N -0.596 119.583 120.200 -0.035 0.000 2.132 44 E HA 0.019 4.373 4.350 0.007 0.000 0.193 44 E C 0.951 177.404 176.600 -0.245 0.000 0.951 44 E CA 0.118 56.429 56.400 -0.148 0.000 0.843 44 E CB 0.258 29.849 29.700 -0.182 0.000 0.807 44 E HN 0.379 nan 8.360 nan 0.000 0.467 45 H N -0.945 118.199 119.070 0.123 0.000 2.785 45 H HA 0.455 5.015 4.556 0.007 0.000 0.268 45 H C -0.619 174.769 175.328 0.099 0.000 1.153 45 H CA 0.339 56.456 56.048 0.114 0.000 1.111 45 H CB 1.235 31.079 29.762 0.137 0.000 1.633 45 H HN 0.073 nan 8.280 nan 0.000 0.576 46 A N 1.782 124.701 122.820 0.165 0.000 2.380 46 A HA 0.508 4.832 4.320 0.007 0.000 0.315 46 A C -2.272 175.350 177.584 0.065 0.000 1.101 46 A CA -1.678 50.425 52.037 0.110 0.000 0.771 46 A CB 1.433 20.490 19.000 0.095 0.000 1.287 46 A HN -0.107 nan 8.150 nan 0.000 0.436 47 P HA 0.102 nan 4.420 nan 0.000 0.225 47 P C -0.811 176.502 177.300 0.023 0.000 1.768 47 P CA 0.091 63.211 63.100 0.035 0.000 0.943 47 P CB -0.383 31.337 31.700 0.033 0.000 1.936 48 N N 2.351 121.061 118.700 0.017 0.000 2.472 48 N HA 0.262 5.006 4.740 0.007 0.000 0.289 48 N C 0.322 175.834 175.510 0.003 0.000 1.156 48 N CA -0.164 52.889 53.050 0.005 0.000 0.940 48 N CB 1.571 40.053 38.487 -0.007 0.000 1.200 48 N HN 0.312 nan 8.380 nan 0.000 0.511 49 N N -1.928 116.773 118.700 0.002 0.000 3.278 49 N HA 0.221 4.965 4.740 0.007 0.000 0.307 49 N C 0.453 175.963 175.510 0.001 0.000 1.551 49 N CA -0.629 52.422 53.050 0.002 0.000 0.794 49 N CB 0.069 38.560 38.487 0.007 0.000 1.770 49 N HN 0.043 nan 8.380 nan 0.000 0.612 50 V N 0.035 119.951 119.914 0.004 0.000 2.427 50 V HA -0.154 3.970 4.120 0.007 0.000 0.248 50 V C 2.501 178.602 176.094 0.011 0.000 1.051 50 V CA 1.735 64.037 62.300 0.003 0.000 1.048 50 V CB -0.728 31.099 31.823 0.006 0.000 0.666 50 V HN 0.667 nan 8.190 nan 0.000 0.456 51 Q N 0.475 120.285 119.800 0.016 0.000 2.084 51 Q HA -0.207 4.137 4.340 0.007 0.000 0.202 51 Q C 2.477 178.490 176.000 0.022 0.000 0.978 51 Q CA 2.535 58.352 55.803 0.023 0.000 0.844 51 Q CB -0.339 28.414 28.738 0.023 0.000 0.898 51 Q HN 0.820 nan 8.270 nan 0.000 0.426 52 T N -2.450 112.113 114.554 0.015 0.000 2.904 52 T HA -0.023 4.331 4.350 0.007 0.000 0.267 52 T C 2.012 176.715 174.700 0.006 0.000 1.059 52 T CA 1.091 63.199 62.100 0.014 0.000 1.137 52 T CB -0.485 68.389 68.868 0.010 0.000 0.879 52 T HN 0.033 nan 8.240 nan 0.000 0.467 53 V N 1.770 121.682 119.914 -0.003 0.000 2.287 53 V HA -0.101 4.023 4.120 0.007 0.000 0.248 53 V C 2.587 178.681 176.094 -0.000 0.000 1.053 53 V CA 1.764 64.055 62.300 -0.015 0.000 1.027 53 V CB -0.966 30.841 31.823 -0.027 0.000 0.646 53 V HN 0.449 nan 8.190 nan 0.000 0.447 54 L N 1.131 122.363 121.223 0.014 0.000 1.990 54 L HA -0.226 4.118 4.340 0.007 0.000 0.213 54 L C 2.721 179.619 176.870 0.047 0.000 1.072 54 L CA 3.067 57.928 54.840 0.035 0.000 0.755 54 L CB -1.246 40.843 42.059 0.051 0.000 0.889 54 L HN 0.614 nan 8.230 nan 0.000 0.432 55 T N -3.690 110.891 114.554 0.045 0.000 2.867 55 T HA -0.192 4.162 4.350 0.007 0.000 0.268 55 T C 1.790 176.519 174.700 0.047 0.000 1.057 55 T CA 1.417 63.549 62.100 0.053 0.000 1.136 55 T CB -0.492 68.406 68.868 0.050 0.000 0.874 55 T HN 0.569 nan 8.240 nan 0.000 0.466 56 Q N 0.570 120.386 119.800 0.027 0.000 2.123 56 Q HA 0.155 4.499 4.340 0.007 0.000 0.199 56 Q C 2.410 178.421 176.000 0.018 0.000 0.966 56 Q CA 1.040 56.850 55.803 0.012 0.000 0.845 56 Q CB -0.404 28.325 28.738 -0.015 0.000 0.907 56 Q HN 0.507 nan 8.270 nan 0.000 0.439 57 L N 0.481 121.716 121.223 0.021 0.000 2.046 57 L HA -0.253 4.091 4.340 0.007 0.000 0.208 57 L C 2.403 179.315 176.870 0.070 0.000 1.077 57 L CA 1.367 56.227 54.840 0.033 0.000 0.747 57 L CB -0.431 41.642 42.059 0.023 0.000 0.896 57 L HN 0.305 nan 8.230 nan 0.000 0.432 58 Q N -0.387 119.462 119.800 0.081 0.000 2.124 58 Q HA -0.175 4.169 4.340 0.007 0.000 0.202 58 Q C 2.426 178.493 176.000 0.112 0.000 0.977 58 Q CA 1.491 57.357 55.803 0.106 0.000 0.850 58 Q CB -0.221 28.581 28.738 0.107 0.000 0.901 58 Q HN 0.567 nan 8.270 nan 0.000 0.429 59 A N 0.889 123.768 122.820 0.097 0.000 1.898 59 A HA -0.136 4.189 4.320 0.007 0.000 0.216 59 A C 1.992 179.672 177.584 0.160 0.000 1.181 59 A CA 1.040 53.144 52.037 0.111 0.000 0.620 59 A CB -0.486 18.552 19.000 0.063 0.000 0.819 59 A HN 0.290 nan 8.150 nan 0.000 0.442 60 I N -0.197 120.441 120.570 0.113 0.000 2.546 60 I HA -0.187 3.987 4.170 0.007 0.000 0.255 60 I C 2.859 179.133 176.117 0.262 0.000 1.163 60 I CA 0.594 61.978 61.300 0.141 0.000 1.457 60 I CB -0.309 37.721 38.000 0.051 0.000 1.092 60 I HN 0.353 nan 8.210 nan 0.000 0.434 61 A N 2.190 125.125 122.820 0.191 0.000 1.915 61 A HA -0.196 4.128 4.320 0.007 0.000 0.220 61 A C 0.160 177.838 177.584 0.156 0.000 1.198 61 A CA 2.217 54.352 52.037 0.164 0.000 0.647 61 A CB -2.116 16.975 19.000 0.152 0.000 0.825 61 A HN 0.356 nan 8.150 nan 0.000 0.456 62 P HA 0.060 nan 4.420 nan 0.000 0.241 62 P C -0.259 176.971 177.300 -0.117 0.000 1.191 62 P CA 0.452 63.533 63.100 -0.032 0.000 0.771 62 P CB -0.110 31.493 31.700 -0.161 0.000 0.929 63 Y N 1.020 121.351 120.300 0.051 0.000 2.326 63 Y HA 0.234 4.788 4.550 0.007 0.000 0.324 63 Y C -0.613 175.323 175.900 0.060 0.000 1.291 63 Y CA -2.097 56.033 58.100 0.050 0.000 1.348 63 Y CB -0.041 38.448 38.460 0.048 0.000 1.294 63 Y HN -0.183 nan 8.280 nan 0.000 0.525 64 P HA -0.022 nan 4.420 nan 0.000 0.225 64 P C -0.221 177.189 177.300 0.183 0.000 1.156 64 P CA 0.608 63.807 63.100 0.164 0.000 0.787 64 P CB 0.215 31.995 31.700 0.135 0.000 0.802 65 S N 1.485 117.310 115.700 0.209 0.000 2.549 65 S HA 0.127 4.601 4.470 0.007 0.000 0.283 65 S C 0.423 175.129 174.600 0.177 0.000 1.320 65 S CA -0.155 58.165 58.200 0.200 0.000 1.058 65 S CB 0.202 63.504 63.200 0.169 0.000 0.882 65 S HN 0.074 nan 8.310 nan 0.000 0.498 66 Q N 3.249 123.171 119.800 0.204 0.000 2.256 66 Q HA 0.423 4.768 4.340 0.007 0.000 0.257 66 Q C -2.447 173.589 176.000 0.059 0.000 0.936 66 Q CA -2.451 53.438 55.803 0.143 0.000 0.903 66 Q CB 1.317 30.175 28.738 0.200 0.000 1.263 66 Q HN 0.381 nan 8.270 nan 0.000 0.440 67 P HA 0.312 nan 4.420 nan 0.000 0.288 67 P C -0.732 176.464 177.300 -0.173 0.000 1.267 67 P CA -0.433 62.625 63.100 -0.070 0.000 0.815 67 P CB 1.363 33.033 31.700 -0.051 0.000 0.989 68 V N 3.413 123.208 119.914 -0.198 0.000 2.656 68 V HA 0.358 4.482 4.120 0.007 0.000 0.307 68 V C 0.059 176.013 176.094 -0.233 0.000 1.051 68 V CA -0.780 61.347 62.300 -0.289 0.000 0.893 68 V CB 2.444 34.051 31.823 -0.360 0.000 0.999 68 V HN 0.275 nan 8.190 nan 0.000 0.426 69 V N 4.350 124.134 119.914 -0.217 0.000 2.495 69 V HA 0.549 4.673 4.120 0.007 0.000 0.298 69 V C -0.045 175.934 176.094 -0.192 0.000 1.031 69 V CA -0.817 61.368 62.300 -0.191 0.000 0.871 69 V CB 1.881 33.623 31.823 -0.135 0.000 0.988 69 V HN 0.865 nan 8.190 nan 0.000 0.432 70 R N 6.795 127.175 120.500 -0.200 0.000 2.215 70 R HA 0.446 4.790 4.340 0.007 0.000 0.336 70 R C -2.534 173.711 176.300 -0.092 0.000 0.996 70 R CA -1.659 54.350 56.100 -0.152 0.000 0.847 70 R CB 1.540 31.747 30.300 -0.156 0.000 1.127 70 R HN 0.471 nan 8.270 nan 0.000 0.465 71 P HA -0.010 nan 4.420 nan 0.000 0.273 71 P C 0.031 177.335 177.300 0.007 0.000 1.250 71 P CA -0.145 62.937 63.100 -0.029 0.000 0.793 71 P CB 1.139 32.823 31.700 -0.025 0.000 1.011 72 S N -0.557 115.169 115.700 0.043 0.000 2.481 72 S HA 0.005 4.479 4.470 0.007 0.000 0.231 72 S C 0.435 175.191 174.600 0.261 0.000 0.996 72 S CA 0.050 58.297 58.200 0.077 0.000 0.942 72 S CB -0.480 62.747 63.200 0.045 0.000 0.768 72 S HN 0.686 nan 8.310 nan 0.000 0.520 73 W N 0.427 121.700 121.300 -0.045 0.000 2.989 73 W HA 0.339 5.000 4.660 0.002 0.000 0.344 73 W C -1.652 174.854 176.519 -0.021 0.000 1.233 73 W CA -0.970 56.359 57.345 -0.027 0.000 1.187 73 W CB 0.877 30.325 29.460 -0.021 0.000 1.443 73 W HN -0.052 nan 8.180 nan 0.000 0.573 74 N N 3.315 121.603 118.700 -0.688 0.000 2.892 74 N HA 0.009 4.753 4.740 0.007 0.000 0.300 74 N C -1.115 174.295 175.510 -0.168 0.000 1.211 74 N CA 0.733 53.515 53.050 -0.446 0.000 1.158 74 N CB -0.425 37.712 38.487 -0.582 0.000 1.455 74 N HN 0.317 nan 8.380 nan 0.000 0.524 75 D N 1.702 122.114 120.400 0.021 0.000 2.408 75 D HA 0.341 4.985 4.640 0.007 0.000 0.243 75 D C -1.738 174.586 176.300 0.040 0.000 1.075 75 D CA -2.214 51.853 54.000 0.112 0.000 0.832 75 D CB 1.828 42.742 40.800 0.190 0.000 1.162 75 D HN 0.168 nan 8.370 nan 0.000 0.515 76 P HA -0.138 nan 4.420 nan 0.000 0.220 76 P C 1.416 178.721 177.300 0.009 0.000 1.148 76 P CA 0.480 63.583 63.100 0.005 0.000 0.803 76 P CB 0.493 32.197 31.700 0.007 0.000 0.782 77 V N 0.575 120.504 119.914 0.024 0.000 2.323 77 V HA -0.217 3.907 4.120 0.007 0.000 0.244 77 V C 3.012 179.116 176.094 0.016 0.000 1.041 77 V CA 1.870 64.183 62.300 0.021 0.000 1.025 77 V CB -1.387 30.452 31.823 0.027 0.000 0.656 77 V HN 0.128 nan 8.190 nan 0.000 0.451 78 Q N -0.340 119.475 119.800 0.026 0.000 2.096 78 Q HA -0.203 4.141 4.340 0.007 0.000 0.204 78 Q C 2.227 178.225 176.000 -0.003 0.000 0.982 78 Q CA 1.982 57.795 55.803 0.018 0.000 0.850 78 Q CB -0.169 28.592 28.738 0.038 0.000 0.901 78 Q HN 0.643 nan 8.270 nan 0.000 0.422 79 I N 0.840 121.403 120.570 -0.011 0.000 2.179 79 I HA -0.323 3.851 4.170 0.007 0.000 0.242 79 I C 2.586 178.681 176.117 -0.038 0.000 1.088 79 I CA 1.539 62.819 61.300 -0.035 0.000 1.357 79 I CB -0.431 37.540 38.000 -0.047 0.000 1.051 79 I HN 0.255 nan 8.210 nan 0.000 0.409 80 K N 1.204 121.587 120.400 -0.028 0.000 2.059 80 K HA -0.296 4.028 4.320 0.007 0.000 0.212 80 K C 2.035 178.624 176.600 -0.019 0.000 1.050 80 K CA 1.983 58.255 56.287 -0.024 0.000 0.927 80 K CB -0.228 32.267 32.500 -0.007 0.000 0.714 80 K HN 0.402 nan 8.250 nan 0.000 0.447 81 Q N 0.403 120.196 119.800 -0.011 0.000 2.119 81 Q HA -0.084 4.260 4.340 0.007 0.000 0.201 81 Q C 2.340 178.329 176.000 -0.019 0.000 0.972 81 Q CA 1.488 57.287 55.803 -0.008 0.000 0.847 81 Q CB -0.066 28.672 28.738 0.001 0.000 0.903 81 Q HN 0.376 nan 8.270 nan 0.000 0.433 82 L N 0.296 121.503 121.223 -0.027 0.000 2.056 82 L HA -0.179 4.165 4.340 0.007 0.000 0.207 82 L C 2.274 179.116 176.870 -0.045 0.000 1.078 82 L CA 0.854 55.672 54.840 -0.037 0.000 0.749 82 L CB -0.422 41.609 42.059 -0.047 0.000 0.901 82 L HN 0.259 nan 8.230 nan 0.000 0.433 83 L N -0.523 120.670 121.223 -0.049 0.000 2.046 83 L HA -0.231 4.113 4.340 0.007 0.000 0.208 83 L C 2.229 179.072 176.870 -0.046 0.000 1.077 83 L CA 1.117 55.927 54.840 -0.050 0.000 0.747 83 L CB -0.792 41.228 42.059 -0.064 0.000 0.896 83 L HN 0.310 nan 8.230 nan 0.000 0.432 84 D N 0.202 120.575 120.400 -0.044 0.000 2.117 84 D HA -0.142 4.502 4.640 0.007 0.000 0.197 84 D C 2.123 178.363 176.300 -0.101 0.000 0.987 84 D CA 1.696 55.659 54.000 -0.062 0.000 0.829 84 D CB -0.132 40.647 40.800 -0.035 0.000 0.961 84 D HN 0.357 nan 8.370 nan 0.000 0.460 85 V N -3.065 116.809 119.914 -0.066 0.000 3.510 85 V HA 0.382 4.506 4.120 0.007 0.000 0.270 85 V C 1.410 177.455 176.094 -0.081 0.000 1.201 85 V CA 0.969 63.231 62.300 -0.063 0.000 1.166 85 V CB -0.051 31.763 31.823 -0.015 0.000 0.825 85 V HN 0.256 nan 8.190 nan 0.000 0.484 86 G N -0.733 108.017 108.800 -0.083 0.000 2.183 86 G HA2 -0.187 3.777 3.960 0.007 0.000 0.168 86 G HA3 -0.187 3.777 3.960 0.007 0.000 0.168 86 G C 0.100 174.977 174.900 -0.039 0.000 1.008 86 G CA -0.092 44.966 45.100 -0.069 0.000 0.677 86 G HN 0.580 nan 8.290 nan 0.000 0.498 87 T N 1.078 115.604 114.554 -0.046 0.000 2.867 87 T HA 0.353 4.707 4.350 0.007 0.000 0.297 87 T C 1.206 175.874 174.700 -0.054 0.000 0.989 87 T CA 0.750 62.816 62.100 -0.057 0.000 1.159 87 T CB 1.393 70.219 68.868 -0.071 0.000 0.928 87 T HN 0.402 nan 8.240 nan 0.000 0.538 88 Q N 0.911 120.675 119.800 -0.059 0.000 2.245 88 Q HA 0.124 4.468 4.340 0.007 0.000 0.236 88 Q C 0.005 175.957 176.000 -0.081 0.000 0.842 88 Q CA 0.289 56.059 55.803 -0.054 0.000 0.945 88 Q CB 0.995 29.718 28.738 -0.025 0.000 1.122 88 Q HN 0.538 nan 8.270 nan 0.000 0.506 89 T N 1.115 115.594 114.554 -0.124 0.000 2.840 89 T HA 0.512 4.866 4.350 0.007 0.000 0.287 89 T C -0.795 173.779 174.700 -0.210 0.000 0.991 89 T CA -0.369 61.623 62.100 -0.180 0.000 0.964 89 T CB 1.203 69.896 68.868 -0.293 0.000 0.954 89 T HN 0.016 nan 8.240 nan 0.000 0.438 90 L N 3.378 124.492 121.223 -0.182 0.000 2.329 90 L HA 0.630 4.974 4.340 0.007 0.000 0.279 90 L C -0.805 175.957 176.870 -0.179 0.000 1.014 90 L CA -1.189 53.550 54.840 -0.167 0.000 0.814 90 L CB 1.745 43.728 42.059 -0.126 0.000 1.257 90 L HN 0.392 nan 8.230 nan 0.000 0.424 91 L N 4.594 125.711 121.223 -0.177 0.000 2.295 91 L HA 0.455 4.799 4.340 0.007 0.000 0.281 91 L C -0.693 176.112 176.870 -0.109 0.000 1.018 91 L CA -0.234 54.517 54.840 -0.147 0.000 0.841 91 L CB 1.417 43.357 42.059 -0.198 0.000 1.218 91 L HN 0.227 nan 8.230 nan 0.000 0.424 92 V N 8.136 128.001 119.914 -0.081 0.000 2.383 92 V HA 0.464 4.588 4.120 0.007 0.000 0.275 92 V C -1.890 174.148 176.094 -0.093 0.000 1.036 92 V CA -1.332 60.907 62.300 -0.103 0.000 0.889 92 V CB 1.041 32.791 31.823 -0.121 0.000 0.985 92 V HN 0.673 nan 8.190 nan 0.000 0.459 93 P HA 0.218 nan 4.420 nan 0.000 0.276 93 P C 0.218 177.395 177.300 -0.205 0.000 1.244 93 P CA -0.280 62.784 63.100 -0.060 0.000 0.801 93 P CB 0.583 32.298 31.700 0.026 0.000 1.006 94 M N -1.637 117.914 119.600 -0.080 0.000 2.249 94 M HA -0.134 4.350 4.480 0.007 0.000 0.198 94 M C -0.962 175.206 176.300 -0.220 0.000 0.394 94 M CA 0.493 55.722 55.300 -0.119 0.000 0.427 94 M CB -2.504 30.033 32.600 -0.105 0.000 1.307 94 M HN 0.064 nan 8.290 nan 0.000 0.924 95 V N 1.772 121.608 119.914 -0.131 0.000 2.408 95 V HA 0.077 4.201 4.120 0.007 0.000 0.267 95 V C 1.518 177.586 176.094 -0.043 0.000 1.047 95 V CA -0.017 62.215 62.300 -0.113 0.000 0.937 95 V CB 1.507 33.283 31.823 -0.078 0.000 0.999 95 V HN 0.455 nan 8.190 nan 0.000 0.472 96 Q N 3.287 123.065 119.800 -0.038 0.000 2.378 96 Q HA 0.164 4.508 4.340 0.007 0.000 0.216 96 Q C 0.230 176.231 176.000 0.003 0.000 0.892 96 Q CA 0.359 56.162 55.803 -0.000 0.000 0.931 96 Q CB 0.699 29.449 28.738 0.020 0.000 1.086 96 Q HN 1.015 nan 8.270 nan 0.000 0.528 97 N N -2.818 115.878 118.700 -0.008 0.000 3.116 97 N HA 0.308 5.052 4.740 0.007 0.000 0.244 97 N C -0.079 175.425 175.510 -0.010 0.000 1.485 97 N CA 0.064 53.112 53.050 -0.003 0.000 0.884 97 N CB 0.131 38.620 38.487 0.004 0.000 1.415 97 N HN -0.182 nan 8.380 nan 0.000 0.524 98 A N -0.312 122.505 122.820 -0.006 0.000 1.972 98 A HA -0.123 4.201 4.320 0.007 0.000 0.219 98 A C 1.211 178.787 177.584 -0.013 0.000 1.169 98 A CA 1.823 53.855 52.037 -0.009 0.000 0.635 98 A CB -0.911 18.086 19.000 -0.005 0.000 0.810 98 A HN 0.721 nan 8.150 nan 0.000 0.446 99 D N -0.079 120.315 120.400 -0.010 0.000 2.104 99 D HA -0.142 4.502 4.640 0.007 0.000 0.194 99 D C 1.954 178.242 176.300 -0.020 0.000 0.994 99 D CA 1.576 55.570 54.000 -0.010 0.000 0.830 99 D CB -0.335 40.464 40.800 -0.002 0.000 0.959 99 D HN 0.657 nan 8.370 nan 0.000 0.452 100 E N 0.357 120.540 120.200 -0.028 0.000 2.106 100 E HA -0.080 4.274 4.350 0.007 0.000 0.192 100 E C 2.104 178.665 176.600 -0.065 0.000 0.984 100 E CA 0.857 57.225 56.400 -0.053 0.000 0.806 100 E CB -0.039 29.617 29.700 -0.073 0.000 0.750 100 E HN 0.188 nan 8.360 nan 0.000 0.458 101 A N 1.535 124.325 122.820 -0.049 0.000 1.908 101 A HA -0.224 4.100 4.320 0.007 0.000 0.218 101 A C 2.107 179.666 177.584 -0.042 0.000 1.181 101 A CA 1.575 53.585 52.037 -0.045 0.000 0.627 101 A CB -0.450 18.534 19.000 -0.027 0.000 0.818 101 A HN 0.063 nan 8.150 nan 0.000 0.445 102 R N -0.329 120.151 120.500 -0.033 0.000 2.096 102 R HA -0.153 4.191 4.340 0.007 0.000 0.235 102 R C 2.067 178.346 176.300 -0.035 0.000 1.127 102 R CA 1.736 57.818 56.100 -0.030 0.000 0.968 102 R CB -0.230 30.058 30.300 -0.021 0.000 0.861 102 R HN 0.706 nan 8.270 nan 0.000 0.440 103 E N -0.355 119.823 120.200 -0.037 0.000 2.077 103 E HA -0.187 4.167 4.350 0.007 0.000 0.193 103 E C 1.912 178.481 176.600 -0.052 0.000 0.989 103 E CA 1.223 57.601 56.400 -0.038 0.000 0.800 103 E CB -0.093 29.586 29.700 -0.035 0.000 0.746 103 E HN 0.431 nan 8.360 nan 0.000 0.452 104 A N 0.806 123.586 122.820 -0.067 0.000 1.877 104 A HA -0.155 4.169 4.320 0.007 0.000 0.216 104 A C 2.506 180.047 177.584 -0.070 0.000 1.186 104 A CA 1.263 53.253 52.037 -0.079 0.000 0.620 104 A CB -0.734 18.211 19.000 -0.092 0.000 0.822 104 A HN 0.120 nan 8.150 nan 0.000 0.443 105 V N 0.052 119.929 119.914 -0.062 0.000 2.255 105 V HA -0.299 3.825 4.120 0.007 0.000 0.247 105 V C 2.617 178.672 176.094 -0.064 0.000 1.051 105 V CA 2.370 64.634 62.300 -0.061 0.000 1.018 105 V CB -0.864 30.929 31.823 -0.050 0.000 0.641 105 V HN 0.530 nan 8.190 nan 0.000 0.445 106 R N 0.054 120.523 120.500 -0.051 0.000 2.159 106 R HA -0.107 4.237 4.340 0.007 0.000 0.237 106 R C 2.307 178.574 176.300 -0.056 0.000 1.131 106 R CA 1.303 57.376 56.100 -0.046 0.000 0.982 106 R CB -0.537 29.745 30.300 -0.030 0.000 0.868 106 R HN 0.555 nan 8.270 nan 0.000 0.453 107 A N 0.497 123.282 122.820 -0.060 0.000 2.067 107 A HA -0.122 4.202 4.320 0.007 0.000 0.219 107 A C 2.025 179.550 177.584 -0.099 0.000 1.158 107 A CA 1.735 53.733 52.037 -0.064 0.000 0.661 107 A CB -0.428 18.538 19.000 -0.056 0.000 0.801 107 A HN 0.461 nan 8.150 nan 0.000 0.452 108 T N -3.434 111.050 114.554 -0.117 0.000 3.086 108 T HA 0.300 4.654 4.350 0.007 0.000 0.250 108 T C 0.671 175.233 174.700 -0.231 0.000 1.074 108 T CA -0.303 61.702 62.100 -0.159 0.000 0.988 108 T CB -0.006 68.785 68.868 -0.130 0.000 0.988 108 T HN 0.363 nan 8.240 nan 0.000 0.530 109 R N 0.486 120.866 120.500 -0.199 0.000 2.562 109 R HA 0.523 4.867 4.340 0.007 0.000 0.298 109 R C -1.207 174.990 176.300 -0.171 0.000 0.961 109 R CA -0.860 55.119 56.100 -0.202 0.000 0.881 109 R CB 1.086 31.328 30.300 -0.097 0.000 1.159 109 R HN 0.173 nan 8.270 nan 0.000 0.450 110 Y N 2.268 122.547 120.300 -0.035 0.000 2.457 110 Y HA 0.079 4.633 4.550 0.007 0.000 0.341 110 Y C -1.686 174.200 175.900 -0.024 0.000 1.240 110 Y CA -1.708 56.377 58.100 -0.026 0.000 1.437 110 Y CB -0.157 38.283 38.460 -0.033 0.000 1.328 110 Y HN 0.387 nan 8.280 nan 0.000 0.588 111 P HA -0.016 nan 4.420 nan 0.000 0.268 111 P C -1.764 175.574 177.300 0.063 0.000 1.208 111 P CA -0.745 62.406 63.100 0.083 0.000 0.777 111 P CB 0.234 31.971 31.700 0.062 0.000 0.875 112 P HA 0.059 nan 4.420 nan 0.000 0.249 112 P C 0.747 178.058 177.300 0.018 0.000 1.229 112 P CA 0.493 63.606 63.100 0.023 0.000 0.788 112 P CB -0.021 31.686 31.700 0.011 0.000 1.072 113 A N -0.271 122.561 122.820 0.020 0.000 2.067 113 A HA 0.417 4.741 4.320 0.007 0.000 0.217 113 A C 1.296 178.877 177.584 -0.005 0.000 1.156 113 A CA 1.247 53.286 52.037 0.003 0.000 0.683 113 A CB -0.563 18.435 19.000 -0.004 0.000 0.808 113 A HN 0.392 nan 8.150 nan 0.000 0.455 114 G N -1.250 107.553 108.800 0.005 0.000 2.664 114 G HA2 0.423 4.387 3.960 0.007 0.000 0.303 114 G HA3 0.423 4.387 3.960 0.007 0.000 0.303 114 G C -0.032 174.874 174.900 0.010 0.000 1.243 114 G CA 0.029 45.124 45.100 -0.008 0.000 0.826 114 G HN 0.574 nan 8.290 nan 0.000 0.498 115 I N -1.763 118.805 120.570 -0.003 0.000 4.009 115 I HA 0.523 4.697 4.170 0.007 0.000 0.331 115 I C 0.710 176.838 176.117 0.020 0.000 1.462 115 I CA -0.457 60.852 61.300 0.015 0.000 1.117 115 I CB 0.521 38.525 38.000 0.006 0.000 1.091 115 I HN 0.178 nan 8.210 nan 0.000 0.410 116 R N 2.417 122.913 120.500 -0.007 0.000 2.484 116 R HA 0.306 4.651 4.340 0.007 0.000 0.293 116 R C 0.463 176.857 176.300 0.156 0.000 1.023 116 R CA 0.216 56.300 56.100 -0.027 0.000 1.037 116 R CB 0.598 30.718 30.300 -0.300 0.000 0.951 116 R HN 0.467 nan 8.270 nan 0.000 0.418 117 G N 2.806 111.690 108.800 0.140 0.000 2.354 117 G HA2 0.178 4.142 3.960 0.007 0.000 0.266 117 G HA3 0.178 4.142 3.960 0.007 0.000 0.266 117 G C 1.065 176.135 174.900 0.284 0.000 1.242 117 G CA -0.418 44.783 45.100 0.169 0.000 0.923 117 G HN 0.646 nan 8.290 nan 0.000 0.476 118 V N 1.898 121.932 119.914 0.201 0.000 3.078 118 V HA 0.014 4.138 4.120 0.007 0.000 0.265 118 V C 2.404 178.524 176.094 0.043 0.000 1.122 118 V CA 1.632 63.951 62.300 0.031 0.000 1.141 118 V CB -0.890 30.811 31.823 -0.202 0.000 0.735 118 V HN 0.638 nan 8.190 nan 0.000 0.498 119 G N 1.615 110.452 108.800 0.062 0.000 2.503 119 G HA2 -0.280 3.684 3.960 0.007 0.000 0.221 119 G HA3 -0.280 3.684 3.960 0.007 0.000 0.221 119 G C 1.428 176.350 174.900 0.035 0.000 1.131 119 G CA 1.499 46.622 45.100 0.037 0.000 0.756 119 G HN 0.977 nan 8.290 nan 0.000 0.572 120 S N -0.407 115.329 115.700 0.060 0.000 2.588 120 S HA 0.650 5.124 4.470 0.007 0.000 0.245 120 S C 1.814 176.426 174.600 0.020 0.000 1.021 120 S CA 0.668 58.888 58.200 0.034 0.000 1.006 120 S CB 0.939 64.160 63.200 0.035 0.000 0.830 120 S HN 0.525 nan 8.310 nan 0.000 0.468 121 A N 2.380 125.231 122.820 0.050 0.000 1.986 121 A HA -0.067 4.257 4.320 0.007 0.000 0.220 121 A C 2.035 179.498 177.584 -0.202 0.000 1.171 121 A CA 1.808 53.844 52.037 -0.002 0.000 0.640 121 A CB -0.863 18.171 19.000 0.057 0.000 0.811 121 A HN 0.924 nan 8.150 nan 0.000 0.451 122 L N -2.333 118.821 121.223 -0.115 0.000 2.633 122 L HA 0.407 4.751 4.340 0.007 0.000 0.235 122 L C 1.243 178.010 176.870 -0.172 0.000 1.163 122 L CA 0.250 55.023 54.840 -0.113 0.000 0.859 122 L CB -1.882 40.173 42.059 -0.007 0.000 0.973 122 L HN 0.282 nan 8.230 nan 0.000 0.451 123 A N 0.509 123.175 122.820 -0.256 0.000 2.372 123 A HA 0.294 4.618 4.320 0.007 0.000 0.271 123 A C 1.834 178.848 177.584 -0.950 0.000 1.470 123 A CA 0.326 52.141 52.037 -0.370 0.000 0.827 123 A CB -0.166 18.724 19.000 -0.182 0.000 1.405 123 A HN 0.354 nan 8.150 nan 0.000 0.536 124 R N -1.344 118.604 120.500 -0.921 0.000 2.152 124 R HA -0.123 4.221 4.340 0.007 0.000 0.232 124 R C 2.038 177.894 176.300 -0.739 0.000 1.117 124 R CA 1.619 56.987 56.100 -1.221 0.000 0.981 124 R CB -0.612 29.351 30.300 -0.561 0.000 0.870 124 R HN 0.726 nan 8.270 nan 0.000 0.451 125 A N 0.431 122.950 122.820 -0.503 0.000 1.903 125 A HA -0.216 4.108 4.320 0.007 0.000 0.219 125 A C 1.984 179.203 177.584 -0.607 0.000 1.191 125 A CA 2.164 53.975 52.037 -0.377 0.000 0.638 125 A CB -0.590 18.270 19.000 -0.233 0.000 0.823 125 A HN 0.569 nan 8.150 nan 0.000 0.451 126 S N -2.074 113.097 115.700 -0.883 0.000 2.597 126 S HA 0.237 4.711 4.470 0.007 0.000 0.224 126 S C 0.382 174.697 174.600 -0.475 0.000 0.955 126 S CA -0.106 57.541 58.200 -0.922 0.000 0.933 126 S CB 0.040 62.679 63.200 -0.935 0.000 0.788 126 S HN 0.409 nan 8.310 nan 0.000 0.488 127 R N 1.359 121.565 120.500 -0.490 0.000 3.251 127 R HA -0.163 4.181 4.340 0.007 0.000 0.249 127 R C -0.655 175.591 176.300 -0.090 0.000 0.949 127 R CA 0.881 56.777 56.100 -0.340 0.000 0.645 127 R CB -2.899 27.531 30.300 0.216 0.000 1.065 127 R HN 0.815 nan 8.270 nan 0.000 0.452 128 W N -1.212 120.012 121.300 -0.127 0.000 5.563 128 W HA -0.328 4.337 4.660 0.007 0.000 0.396 128 W C 0.532 176.961 176.519 -0.151 0.000 1.519 128 W CA 0.899 58.176 57.345 -0.114 0.000 0.953 128 W CB -2.610 26.811 29.460 -0.064 0.000 2.691 128 W HN 0.706 nan 8.180 nan 0.000 1.444 129 N N -1.883 116.746 118.700 -0.118 0.000 2.818 129 N HA -0.225 4.519 4.740 0.007 0.000 0.250 129 N C 0.833 176.244 175.510 -0.165 0.000 1.108 129 N CA 1.423 54.401 53.050 -0.120 0.000 0.745 129 N CB -0.875 37.583 38.487 -0.049 0.000 1.104 129 N HN 0.213 nan 8.380 nan 0.000 0.557 130 R N 0.004 120.318 120.500 -0.310 0.000 2.237 130 R HA 0.381 4.725 4.340 0.007 0.000 0.195 130 R C 0.245 176.234 176.300 -0.519 0.000 0.956 130 R CA 0.220 55.967 56.100 -0.588 0.000 1.029 130 R CB 0.491 29.965 30.300 -1.376 0.000 0.972 130 R HN 0.371 nan 8.270 nan 0.000 0.493 131 I N 3.353 123.747 120.570 -0.293 0.000 2.505 131 I HA 0.094 4.268 4.170 0.007 0.000 0.287 131 I C -2.033 174.107 176.117 0.037 0.000 1.104 131 I CA -1.860 59.426 61.300 -0.022 0.000 1.387 131 I CB 0.789 38.857 38.000 0.114 0.000 1.404 131 I HN -0.150 nan 8.210 nan 0.000 0.528 132 P HA 0.045 nan 4.420 nan 0.000 0.268 132 P C -0.405 176.931 177.300 0.060 0.000 1.205 132 P CA 0.066 63.194 63.100 0.046 0.000 0.771 132 P CB 0.352 32.081 31.700 0.050 0.000 0.858 133 D N 0.126 120.553 120.400 0.045 0.000 2.837 133 D HA -0.270 4.374 4.640 0.007 0.000 0.230 133 D C 0.700 177.017 176.300 0.028 0.000 1.152 133 D CA 0.724 54.739 54.000 0.025 0.000 0.736 133 D CB -1.536 39.267 40.800 0.005 0.000 1.084 133 D HN 0.518 nan 8.370 nan 0.000 0.429 134 Y N 0.774 121.059 120.300 -0.025 0.000 2.040 134 Y HA -0.268 4.286 4.550 0.006 0.000 0.275 134 Y C 2.328 178.237 175.900 0.014 0.000 1.171 134 Y CA 2.218 60.313 58.100 -0.009 0.000 1.123 134 Y CB -0.511 37.935 38.460 -0.024 0.000 0.963 134 Y HN 0.230 nan 8.280 nan 0.000 0.493 135 L N -0.318 120.865 121.223 -0.067 0.000 2.042 135 L HA -0.296 4.048 4.340 0.007 0.000 0.210 135 L C 2.380 179.151 176.870 -0.165 0.000 1.076 135 L CA 1.741 56.461 54.840 -0.200 0.000 0.749 135 L CB -0.575 41.350 42.059 -0.224 0.000 0.893 135 L HN 0.276 nan 8.230 nan 0.000 0.432 136 Q N -0.332 119.397 119.800 -0.118 0.000 2.230 136 Q HA -0.117 4.227 4.340 0.007 0.000 0.202 136 Q C 1.952 177.898 176.000 -0.090 0.000 0.963 136 Q CA 1.169 56.924 55.803 -0.080 0.000 0.866 136 Q CB 0.035 28.741 28.738 -0.054 0.000 0.931 136 Q HN 0.386 nan 8.270 nan 0.000 0.452 137 K N -0.736 119.578 120.400 -0.144 0.000 2.334 137 K HA 0.258 4.582 4.320 0.007 0.000 0.195 137 K C 1.820 178.302 176.600 -0.197 0.000 1.045 137 K CA 0.538 56.740 56.287 -0.141 0.000 1.004 137 K CB 0.308 32.742 32.500 -0.110 0.000 0.837 137 K HN 0.106 nan 8.250 nan 0.000 0.510 138 A N 2.111 124.730 122.820 -0.336 0.000 1.902 138 A HA -0.185 4.140 4.320 0.007 0.000 0.217 138 A C 1.737 179.206 177.584 -0.192 0.000 1.181 138 A CA 1.542 53.350 52.037 -0.382 0.000 0.623 138 A CB -0.409 18.212 19.000 -0.632 0.000 0.818 138 A HN 0.182 nan 8.150 nan 0.000 0.443 139 N N 0.768 119.395 118.700 -0.122 0.000 2.120 139 N HA -0.121 4.623 4.740 0.007 0.000 0.188 139 N C 0.973 176.429 175.510 -0.090 0.000 1.024 139 N CA 1.574 54.561 53.050 -0.106 0.000 0.852 139 N CB -0.423 38.033 38.487 -0.053 0.000 1.003 139 N HN 0.426 nan 8.380 nan 0.000 0.424 140 D N 0.312 120.666 120.400 -0.077 0.000 2.312 140 D HA -0.055 4.589 4.640 0.007 0.000 0.211 140 D C 1.209 177.471 176.300 -0.062 0.000 0.964 140 D CA 0.614 54.576 54.000 -0.063 0.000 0.877 140 D CB 0.023 40.792 40.800 -0.052 0.000 0.924 140 D HN 0.253 nan 8.370 nan 0.000 0.515 141 Q N -0.481 119.276 119.800 -0.072 0.000 2.360 141 Q HA 0.107 4.451 4.340 0.007 0.000 0.202 141 Q C 0.442 176.409 176.000 -0.054 0.000 0.915 141 Q CA 0.094 55.865 55.803 -0.054 0.000 0.943 141 Q CB 0.338 29.048 28.738 -0.046 0.000 1.064 141 Q HN 0.261 nan 8.270 nan 0.000 0.511 142 M N 0.039 119.595 119.600 -0.073 0.000 2.211 142 M HA 0.113 4.597 4.480 0.007 0.000 0.356 142 M C -0.114 176.144 176.300 -0.068 0.000 1.216 142 M CA -0.443 54.810 55.300 -0.078 0.000 1.134 142 M CB 0.861 33.398 32.600 -0.105 0.000 1.564 142 M HN -0.021 nan 8.290 nan 0.000 0.463 143 C N 4.822 124.082 119.300 -0.067 0.000 2.344 143 C HA 0.702 5.166 4.460 0.007 0.000 0.326 143 C C -0.569 174.365 174.990 -0.092 0.000 1.201 143 C CA -0.460 58.519 59.018 -0.065 0.000 1.410 143 C CB 0.140 27.871 27.740 -0.015 0.000 2.070 143 C HN 0.659 nan 8.230 nan 0.000 0.445 144 V N 7.925 127.786 119.914 -0.089 0.000 2.370 144 V HA 0.486 4.610 4.120 0.007 0.000 0.283 144 V C -0.153 175.891 176.094 -0.083 0.000 1.023 144 V CA -0.203 62.043 62.300 -0.090 0.000 0.857 144 V CB 1.362 33.141 31.823 -0.074 0.000 0.985 144 V HN 0.754 nan 8.190 nan 0.000 0.443 145 L N 6.255 127.421 121.223 -0.095 0.000 2.341 145 L HA 0.767 5.111 4.340 0.007 0.000 0.278 145 L C -0.344 176.541 176.870 0.026 0.000 1.005 145 L CA -0.967 53.850 54.840 -0.037 0.000 0.818 145 L CB 1.987 43.958 42.059 -0.146 0.000 1.259 145 L HN 0.540 nan 8.230 nan 0.000 0.418 146 V N -0.040 119.931 119.914 0.094 0.000 2.513 146 V HA 0.519 4.643 4.120 0.007 0.000 0.299 146 V C -0.405 175.788 176.094 0.166 0.000 1.035 146 V CA -0.696 61.647 62.300 0.073 0.000 0.889 146 V CB 1.577 33.417 31.823 0.028 0.000 0.988 146 V HN 0.811 nan 8.190 nan 0.000 0.440 147 Q N 4.010 123.896 119.800 0.143 0.000 2.256 147 Q HA 0.627 4.972 4.340 0.007 0.000 0.254 147 Q C -0.502 175.590 176.000 0.154 0.000 0.916 147 Q CA -0.483 55.469 55.803 0.248 0.000 0.932 147 Q CB 2.276 31.164 28.738 0.250 0.000 1.207 147 Q HN 0.930 nan 8.270 nan 0.000 0.426 148 I N -0.724 119.939 120.570 0.156 0.000 2.362 148 I HA 0.356 4.530 4.170 0.007 0.000 0.289 148 I C -0.088 176.080 176.117 0.085 0.000 0.994 148 I CA -0.335 61.015 61.300 0.083 0.000 1.158 148 I CB 1.201 39.228 38.000 0.044 0.000 1.315 148 I HN 0.645 nan 8.210 nan 0.000 0.451 149 E N 3.738 123.987 120.200 0.081 0.000 2.676 149 E HA 0.132 4.486 4.350 0.007 0.000 0.225 149 E C -0.093 176.549 176.600 0.070 0.000 0.944 149 E CA -0.006 56.448 56.400 0.090 0.000 1.156 149 E CB 1.225 31.001 29.700 0.127 0.000 1.117 149 E HN 0.885 nan 8.360 nan 0.000 0.523 150 T N -2.841 111.746 114.554 0.056 0.000 2.841 150 T HA 0.382 4.736 4.350 0.007 0.000 0.296 150 T C 0.640 175.362 174.700 0.037 0.000 1.166 150 T CA -0.855 61.275 62.100 0.050 0.000 1.007 150 T CB 2.230 71.131 68.868 0.056 0.000 1.253 150 T HN -0.183 nan 8.240 nan 0.000 0.511 151 R N 0.160 120.680 120.500 0.035 0.000 2.096 151 R HA -0.091 4.253 4.340 0.007 0.000 0.235 151 R C 2.189 178.504 176.300 0.024 0.000 1.127 151 R CA 1.763 57.880 56.100 0.028 0.000 0.968 151 R CB -0.415 29.901 30.300 0.027 0.000 0.861 151 R HN 0.811 nan 8.270 nan 0.000 0.440 152 E N 1.291 121.507 120.200 0.027 0.000 2.058 152 E HA -0.176 4.178 4.350 0.007 0.000 0.194 152 E C 1.880 178.493 176.600 0.022 0.000 0.997 152 E CA 1.780 58.195 56.400 0.025 0.000 0.801 152 E CB -0.221 29.497 29.700 0.030 0.000 0.746 152 E HN 0.299 nan 8.360 nan 0.000 0.450 153 A N 0.638 123.473 122.820 0.025 0.000 1.908 153 A HA -0.199 4.125 4.320 0.007 0.000 0.218 153 A C 2.266 179.859 177.584 0.015 0.000 1.181 153 A CA 2.066 54.116 52.037 0.021 0.000 0.627 153 A CB -0.568 18.449 19.000 0.028 0.000 0.818 153 A HN 0.331 nan 8.150 nan 0.000 0.445 154 M N -0.396 119.212 119.600 0.014 0.000 2.080 154 M HA -0.181 4.303 4.480 0.007 0.000 0.260 154 M C 2.176 178.480 176.300 0.006 0.000 1.068 154 M CA 2.145 57.449 55.300 0.006 0.000 1.109 154 M CB -1.072 31.530 32.600 0.005 0.000 1.342 154 M HN 0.595 nan 8.290 nan 0.000 0.405 155 K N 0.243 120.648 120.400 0.009 0.000 2.103 155 K HA -0.176 4.148 4.320 0.007 0.000 0.207 155 K C 1.261 177.865 176.600 0.007 0.000 1.048 155 K CA 1.382 57.674 56.287 0.008 0.000 0.930 155 K CB 0.000 32.507 32.500 0.011 0.000 0.716 155 K HN 0.292 nan 8.250 nan 0.000 0.444 156 N N 1.063 119.768 118.700 0.008 0.000 2.398 156 N HA -0.070 4.674 4.740 0.007 0.000 0.188 156 N C 1.362 176.875 175.510 0.005 0.000 1.122 156 N CA 0.141 53.195 53.050 0.006 0.000 0.866 156 N CB 0.065 38.557 38.487 0.007 0.000 0.970 156 N HN 0.137 nan 8.380 nan 0.000 0.462 157 L N 2.300 123.526 121.223 0.004 0.000 2.021 157 L HA -0.099 4.245 4.340 0.007 0.000 0.215 157 L C -0.891 175.980 176.870 0.002 0.000 1.074 157 L CA 2.225 57.067 54.840 0.003 0.000 0.760 157 L CB -1.390 40.668 42.059 -0.001 0.000 0.889 157 L HN 0.038 nan 8.230 nan 0.000 0.433 158 P HA -0.186 nan 4.420 nan 0.000 0.216 158 P C 1.455 178.755 177.300 0.000 0.000 1.153 158 P CA 1.437 64.537 63.100 0.000 0.000 0.858 158 P CB 0.014 31.714 31.700 0.000 0.000 0.789 159 Q N -0.895 118.905 119.800 0.001 0.000 2.079 159 Q HA -0.064 4.280 4.340 0.007 0.000 0.200 159 Q C 2.174 178.174 176.000 -0.001 0.000 0.974 159 Q CA 1.200 57.003 55.803 -0.000 0.000 0.840 159 Q CB -1.064 27.674 28.738 0.001 0.000 0.898 159 Q HN 0.255 nan 8.270 nan 0.000 0.430 160 I N -0.048 120.523 120.570 0.001 0.000 2.208 160 I HA -0.296 3.878 4.170 0.007 0.000 0.245 160 I C 1.808 177.926 176.117 0.002 0.000 1.097 160 I CA 1.109 62.410 61.300 0.001 0.000 1.363 160 I CB -0.252 37.752 38.000 0.005 0.000 1.051 160 I HN 0.193 nan 8.210 nan 0.000 0.413 161 L N 0.100 121.325 121.223 0.004 0.000 2.201 161 L HA -0.197 4.147 4.340 0.007 0.000 0.212 161 L C 1.583 178.453 176.870 -0.000 0.000 1.105 161 L CA 0.915 55.758 54.840 0.004 0.000 0.775 161 L CB -0.524 41.537 42.059 0.004 0.000 0.913 161 L HN 0.252 nan 8.230 nan 0.000 0.440 162 D N -0.575 119.824 120.400 -0.002 0.000 2.363 162 D HA 0.004 4.648 4.640 0.007 0.000 0.220 162 D C 0.562 176.858 176.300 -0.007 0.000 0.994 162 D CA 0.382 54.379 54.000 -0.004 0.000 0.890 162 D CB 0.157 40.955 40.800 -0.004 0.000 0.906 162 D HN 0.027 nan 8.370 nan 0.000 0.530 163 V N 2.273 122.183 119.914 -0.007 0.000 2.439 163 V HA -0.024 4.100 4.120 0.007 0.000 0.271 163 V C 0.838 176.923 176.094 -0.014 0.000 1.040 163 V CA -0.510 61.783 62.300 -0.011 0.000 1.002 163 V CB 1.056 32.871 31.823 -0.014 0.000 1.000 163 V HN 0.028 nan 8.190 nan 0.000 0.477 164 E N 3.588 123.778 120.200 -0.016 0.000 2.414 164 E HA 0.206 4.560 4.350 0.007 0.000 0.263 164 E C 1.225 177.809 176.600 -0.025 0.000 1.000 164 E CA 1.098 57.486 56.400 -0.019 0.000 0.914 164 E CB 0.949 30.638 29.700 -0.019 0.000 0.948 164 E HN 0.997 nan 8.360 nan 0.000 0.444 165 G N 3.008 111.791 108.800 -0.029 0.000 2.217 165 G HA2 -0.265 3.699 3.960 0.007 0.000 0.246 165 G HA3 -0.265 3.699 3.960 0.007 0.000 0.246 165 G C 0.213 175.090 174.900 -0.038 0.000 0.990 165 G CA 0.124 45.202 45.100 -0.037 0.000 0.627 165 G HN 0.497 nan 8.290 nan 0.000 0.522 166 V N 2.474 122.372 119.914 -0.027 0.000 2.397 166 V HA 0.240 4.364 4.120 0.007 0.000 0.262 166 V C 0.996 177.080 176.094 -0.017 0.000 1.047 166 V CA 0.578 62.867 62.300 -0.019 0.000 1.003 166 V CB 1.211 33.030 31.823 -0.006 0.000 1.037 166 V HN 0.307 nan 8.190 nan 0.000 0.480 167 D N 3.657 124.039 120.400 -0.030 0.000 2.271 167 D HA 0.156 4.800 4.640 0.007 0.000 0.206 167 D C 0.908 177.202 176.300 -0.010 0.000 0.967 167 D CA 0.988 54.965 54.000 -0.040 0.000 0.867 167 D CB 0.920 41.675 40.800 -0.075 0.000 0.960 167 D HN 0.673 nan 8.370 nan 0.000 0.509 168 G N -0.438 108.380 108.800 0.030 0.000 2.704 168 G HA2 0.496 4.460 3.960 0.007 0.000 0.293 168 G HA3 0.496 4.460 3.960 0.007 0.000 0.293 168 G C -1.646 173.404 174.900 0.250 0.000 1.421 168 G CA -0.393 44.816 45.100 0.181 0.000 0.870 168 G HN -0.075 nan 8.290 nan 0.000 0.492 169 V N 1.043 121.152 119.914 0.326 0.000 2.525 169 V HA 0.545 4.669 4.120 0.007 0.000 0.299 169 V C -1.183 175.071 176.094 0.265 0.000 1.034 169 V CA -0.688 61.761 62.300 0.249 0.000 0.863 169 V CB 1.502 33.390 31.823 0.109 0.000 0.999 169 V HN 0.731 nan 8.190 nan 0.000 0.423 170 F N 6.101 126.148 119.950 0.161 0.000 2.421 170 F HA 0.759 5.290 4.527 0.006 0.000 0.337 170 F C -0.351 175.456 175.800 0.012 0.000 1.105 170 F CA -0.584 57.447 58.000 0.052 0.000 1.049 170 F CB 1.165 40.321 39.000 0.261 0.000 1.139 170 F HN 0.363 nan 8.300 nan 0.000 0.479 171 I N 4.858 125.040 120.570 -0.645 0.000 2.378 171 I HA 0.406 4.580 4.170 0.007 0.000 0.291 171 I C 0.310 176.025 176.117 -0.670 0.000 0.992 171 I CA -0.660 60.378 61.300 -0.437 0.000 1.154 171 I CB 1.753 39.522 38.000 -0.385 0.000 1.315 171 I HN 0.789 nan 8.210 nan 0.000 0.448 172 G N 6.316 115.020 108.800 -0.160 0.000 2.504 172 G HA2 0.410 4.374 3.960 0.007 0.000 0.326 172 G HA3 0.410 4.374 3.960 0.007 0.000 0.326 172 G C -2.145 172.723 174.900 -0.054 0.000 1.073 172 G CA -1.165 43.933 45.100 -0.002 0.000 1.030 172 G HN 0.386 nan 8.290 nan 0.000 0.448 173 P HA -0.113 nan 4.420 nan 0.000 0.217 173 P C 2.169 179.460 177.300 -0.015 0.000 1.150 173 P CA 1.512 64.570 63.100 -0.071 0.000 0.832 173 P CB 0.428 32.087 31.700 -0.067 0.000 0.787 174 A N 0.143 122.957 122.820 -0.010 0.000 1.858 174 A HA -0.231 4.093 4.320 0.007 0.000 0.216 174 A C 2.127 179.728 177.584 0.030 0.000 1.190 174 A CA 2.047 54.089 52.037 0.008 0.000 0.617 174 A CB -1.477 17.513 19.000 -0.016 0.000 0.827 174 A HN 0.108 nan 8.150 nan 0.000 0.443 175 D N -0.575 119.850 120.400 0.041 0.000 2.117 175 D HA -0.132 4.513 4.640 0.007 0.000 0.197 175 D C 1.899 178.235 176.300 0.060 0.000 0.987 175 D CA 1.497 55.534 54.000 0.063 0.000 0.829 175 D CB -0.207 40.653 40.800 0.099 0.000 0.961 175 D HN 0.339 nan 8.370 nan 0.000 0.460 176 L N 0.959 122.211 121.223 0.047 0.000 2.017 176 L HA -0.149 4.195 4.340 0.007 0.000 0.208 176 L C 2.423 179.332 176.870 0.065 0.000 1.073 176 L CA 1.654 56.520 54.840 0.043 0.000 0.745 176 L CB -0.939 41.127 42.059 0.012 0.000 0.894 176 L HN -0.132 nan 8.230 nan 0.000 0.432 177 S N -0.720 115.022 115.700 0.069 0.000 2.374 177 S HA -0.253 4.221 4.470 0.007 0.000 0.227 177 S C 2.149 176.830 174.600 0.136 0.000 1.037 177 S CA 1.524 59.798 58.200 0.124 0.000 1.024 177 S CB -0.552 62.714 63.200 0.111 0.000 0.861 177 S HN 0.662 nan 8.310 nan 0.000 0.456 178 A N 0.646 123.516 122.820 0.083 0.000 1.902 178 A HA -0.108 4.216 4.320 0.007 0.000 0.217 178 A C 1.944 179.551 177.584 0.040 0.000 1.181 178 A CA 2.046 54.116 52.037 0.056 0.000 0.623 178 A CB -1.178 17.849 19.000 0.044 0.000 0.818 178 A HN 0.674 nan 8.150 nan 0.000 0.443 179 D N -1.000 119.430 120.400 0.050 0.000 2.219 179 D HA -0.061 4.583 4.640 0.007 0.000 0.205 179 D C 1.805 178.122 176.300 0.028 0.000 0.970 179 D CA 1.054 55.077 54.000 0.038 0.000 0.851 179 D CB -0.157 40.672 40.800 0.048 0.000 0.943 179 D HN 0.445 nan 8.370 nan 0.000 0.488 180 M N -1.364 118.271 119.600 0.059 0.000 2.595 180 M HA 0.191 4.675 4.480 0.007 0.000 0.248 180 M C 1.278 177.532 176.300 -0.076 0.000 1.119 180 M CA 0.811 56.155 55.300 0.072 0.000 1.079 180 M CB 0.732 33.456 32.600 0.208 0.000 1.472 180 M HN 0.232 nan 8.290 nan 0.000 0.501 181 G N -0.455 108.268 108.800 -0.128 0.000 2.179 181 G HA2 -0.263 3.701 3.960 0.007 0.000 0.220 181 G HA3 -0.263 3.701 3.960 0.007 0.000 0.220 181 G C 0.070 174.702 174.900 -0.447 0.000 0.990 181 G CA -0.442 44.470 45.100 -0.312 0.000 0.646 181 G HN 0.517 nan 8.290 nan 0.000 0.517 182 Y N 0.470 120.700 120.300 -0.117 0.000 2.683 182 Y HA 0.542 5.096 4.550 0.007 0.000 0.297 182 Y C 1.682 177.548 175.900 -0.056 0.000 1.147 182 Y CA 0.099 58.089 58.100 -0.183 0.000 1.274 182 Y CB 0.336 38.593 38.460 -0.339 0.000 1.143 182 Y HN 1.091 nan 8.280 nan 0.000 0.527 183 A N 0.236 123.088 122.820 0.053 0.000 2.704 183 A HA -0.116 4.208 4.320 0.007 0.000 0.299 183 A C 1.891 179.519 177.584 0.074 0.000 1.507 183 A CA 1.277 53.345 52.037 0.051 0.000 0.776 183 A CB -1.913 17.111 19.000 0.040 0.000 1.027 183 A HN 1.406 nan 8.150 nan 0.000 0.475 184 G N -1.373 107.477 108.800 0.084 0.000 2.189 184 G HA2 -0.327 3.637 3.960 0.007 0.000 0.267 184 G HA3 -0.327 3.637 3.960 0.007 0.000 0.267 184 G C 0.102 175.052 174.900 0.082 0.000 0.975 184 G CA 0.962 46.102 45.100 0.067 0.000 0.644 184 G HN 2.028 nan 8.290 nan 0.000 0.537 185 N N 1.230 120.014 118.700 0.140 0.000 2.415 185 N HA 0.446 5.190 4.740 0.007 0.000 0.250 185 N C -0.958 174.665 175.510 0.188 0.000 1.127 185 N CA -2.112 51.035 53.050 0.161 0.000 0.945 185 N CB 1.280 39.916 38.487 0.248 0.000 1.196 185 N HN 0.107 nan 8.380 nan 0.000 0.499 186 P HA -0.001 nan 4.420 nan 0.000 0.241 186 P C -0.222 177.078 177.300 0.000 0.000 1.191 186 P CA 0.690 63.817 63.100 0.044 0.000 0.771 186 P CB 0.232 31.943 31.700 0.019 0.000 0.929 187 Q N 0.163 119.927 119.800 -0.060 0.000 3.254 187 Q HA 0.095 4.439 4.340 0.007 0.000 0.315 187 Q C -0.662 175.090 176.000 -0.414 0.000 1.405 187 Q CA 0.152 55.846 55.803 -0.181 0.000 0.966 187 Q CB -0.620 28.006 28.738 -0.186 0.000 1.706 187 Q HN 0.443 nan 8.270 nan 0.000 0.525 188 H N -1.634 117.319 119.070 -0.195 0.000 2.806 188 H HA 0.156 4.716 4.556 0.007 0.000 0.367 188 H C -1.890 173.288 175.328 -0.249 0.000 1.136 188 H CA -2.025 53.851 56.048 -0.286 0.000 1.178 188 H CB 1.706 31.072 29.762 -0.659 0.000 1.718 188 H HN 0.021 nan 8.280 nan 0.000 0.540 189 P HA -0.199 nan 4.420 nan 0.000 0.216 189 P C 0.722 177.985 177.300 -0.062 0.000 1.153 189 P CA 1.400 64.469 63.100 -0.051 0.000 0.858 189 P CB 0.469 32.155 31.700 -0.022 0.000 0.789 190 E N -0.806 119.333 120.200 -0.103 0.000 2.077 190 E HA -0.110 4.244 4.350 0.007 0.000 0.193 190 E C 2.036 178.588 176.600 -0.079 0.000 0.989 190 E CA 0.912 57.271 56.400 -0.067 0.000 0.800 190 E CB -1.313 28.383 29.700 -0.006 0.000 0.746 190 E HN 0.046 nan 8.360 nan 0.000 0.452 191 V N 1.048 120.858 119.914 -0.173 0.000 2.270 191 V HA -0.255 3.869 4.120 0.007 0.000 0.245 191 V C 2.252 178.316 176.094 -0.050 0.000 1.043 191 V CA 1.643 63.884 62.300 -0.100 0.000 1.014 191 V CB -0.544 31.204 31.823 -0.125 0.000 0.645 191 V HN 0.234 nan 8.190 nan 0.000 0.447 192 Q N 0.030 119.805 119.800 -0.042 0.000 2.096 192 Q HA -0.168 4.176 4.340 0.007 0.000 0.204 192 Q C 2.448 178.452 176.000 0.008 0.000 0.982 192 Q CA 2.007 57.814 55.803 0.006 0.000 0.850 192 Q CB -0.839 27.906 28.738 0.011 0.000 0.901 192 Q HN 0.652 nan 8.270 nan 0.000 0.422 193 A N 1.062 123.877 122.820 -0.009 0.000 1.908 193 A HA -0.139 4.185 4.320 0.007 0.000 0.218 193 A C 2.336 179.913 177.584 -0.010 0.000 1.181 193 A CA 2.156 54.190 52.037 -0.004 0.000 0.627 193 A CB -0.720 18.278 19.000 -0.004 0.000 0.818 193 A HN 0.381 nan 8.150 nan 0.000 0.445 194 A N -0.254 122.556 122.820 -0.017 0.000 1.898 194 A HA -0.040 4.284 4.320 0.007 0.000 0.216 194 A C 2.135 179.690 177.584 -0.049 0.000 1.181 194 A CA 1.449 53.472 52.037 -0.022 0.000 0.620 194 A CB -0.568 18.425 19.000 -0.012 0.000 0.819 194 A HN 0.500 nan 8.150 nan 0.000 0.442 195 I N -0.471 120.059 120.570 -0.067 0.000 2.179 195 I HA -0.265 3.909 4.170 0.007 0.000 0.242 195 I C 2.550 178.579 176.117 -0.147 0.000 1.088 195 I CA 1.685 62.900 61.300 -0.141 0.000 1.357 195 I CB -0.462 37.430 38.000 -0.179 0.000 1.051 195 I HN 0.430 nan 8.210 nan 0.000 0.409 196 E N 0.177 120.341 120.200 -0.059 0.000 2.077 196 E HA -0.303 4.051 4.350 0.007 0.000 0.193 196 E C 2.109 178.690 176.600 -0.032 0.000 0.989 196 E CA 1.224 57.614 56.400 -0.017 0.000 0.800 196 E CB -0.109 29.621 29.700 0.050 0.000 0.746 196 E HN 0.331 nan 8.360 nan 0.000 0.452 197 Q N 0.977 120.760 119.800 -0.028 0.000 2.084 197 Q HA -0.135 4.209 4.340 0.007 0.000 0.202 197 Q C 1.940 177.917 176.000 -0.038 0.000 0.978 197 Q CA 1.881 57.670 55.803 -0.024 0.000 0.844 197 Q CB -0.386 28.343 28.738 -0.016 0.000 0.898 197 Q HN 0.241 nan 8.270 nan 0.000 0.426 198 A N 0.336 123.122 122.820 -0.057 0.000 1.883 198 A HA -0.181 4.143 4.320 0.007 0.000 0.217 198 A C 2.181 179.718 177.584 -0.079 0.000 1.186 198 A CA 1.666 53.664 52.037 -0.066 0.000 0.624 198 A CB -0.857 18.092 19.000 -0.086 0.000 0.822 198 A HN 0.496 nan 8.150 nan 0.000 0.444 199 I N -0.530 119.973 120.570 -0.113 0.000 2.208 199 I HA -0.234 3.940 4.170 0.007 0.000 0.245 199 I C 2.378 178.462 176.117 -0.056 0.000 1.097 199 I CA 1.239 62.471 61.300 -0.115 0.000 1.363 199 I CB -0.356 37.553 38.000 -0.152 0.000 1.051 199 I HN 0.171 nan 8.210 nan 0.000 0.413 200 V N 0.397 120.288 119.914 -0.038 0.000 2.295 200 V HA -0.323 3.801 4.120 0.007 0.000 0.246 200 V C 2.433 178.517 176.094 -0.016 0.000 1.049 200 V CA 1.896 64.186 62.300 -0.018 0.000 1.024 200 V CB -0.740 31.077 31.823 -0.010 0.000 0.648 200 V HN 0.472 nan 8.190 nan 0.000 0.447 201 Q N -0.626 119.162 119.800 -0.019 0.000 2.096 201 Q HA -0.196 4.148 4.340 0.007 0.000 0.204 201 Q C 2.252 178.245 176.000 -0.011 0.000 0.982 201 Q CA 1.979 57.774 55.803 -0.013 0.000 0.850 201 Q CB -0.289 28.441 28.738 -0.014 0.000 0.901 201 Q HN 0.603 nan 8.270 nan 0.000 0.422 202 I N 0.135 120.695 120.570 -0.016 0.000 2.142 202 I HA -0.293 3.881 4.170 0.007 0.000 0.240 202 I C 2.546 178.664 176.117 0.001 0.000 1.078 202 I CA 1.132 62.429 61.300 -0.005 0.000 1.343 202 I CB -0.177 37.818 38.000 -0.008 0.000 1.046 202 I HN 0.067 nan 8.210 nan 0.000 0.405 203 R N 1.331 121.828 120.500 -0.005 0.000 2.092 203 R HA -0.132 4.212 4.340 0.007 0.000 0.231 203 R C 1.972 178.272 176.300 -0.000 0.000 1.119 203 R CA 1.538 57.639 56.100 0.001 0.000 0.970 203 R CB -0.338 29.962 30.300 -0.001 0.000 0.864 203 R HN 0.374 nan 8.270 nan 0.000 0.440 204 E N -0.448 119.750 120.200 -0.002 0.000 2.347 204 E HA -0.086 4.268 4.350 0.007 0.000 0.196 204 E C 1.281 177.880 176.600 -0.002 0.000 1.008 204 E CA 1.126 57.524 56.400 -0.002 0.000 0.852 204 E CB 0.087 29.785 29.700 -0.003 0.000 0.783 204 E HN 0.463 nan 8.360 nan 0.000 0.505 205 S N -0.736 114.963 115.700 -0.001 0.000 2.603 205 S HA 0.112 4.586 4.470 0.007 0.000 0.220 205 S C 1.535 176.134 174.600 -0.002 0.000 0.967 205 S CA 0.414 58.614 58.200 -0.001 0.000 0.920 205 S CB 0.374 63.574 63.200 0.000 0.000 0.773 205 S HN 0.319 nan 8.310 nan 0.000 0.529 206 G N 0.582 109.381 108.800 -0.002 0.000 2.141 206 G HA2 -0.165 3.799 3.960 0.007 0.000 0.231 206 G HA3 -0.165 3.799 3.960 0.007 0.000 0.231 206 G C -0.092 174.807 174.900 -0.003 0.000 0.984 206 G CA 0.130 45.228 45.100 -0.004 0.000 0.660 206 G HN 0.494 nan 8.290 nan 0.000 0.525 207 K N -0.157 120.247 120.400 0.007 0.000 2.258 207 K HA 0.872 5.196 4.320 0.007 0.000 0.236 207 K C 0.212 176.836 176.600 0.040 0.000 1.008 207 K CA -0.192 56.106 56.287 0.018 0.000 0.869 207 K CB 1.561 34.078 32.500 0.027 0.000 1.171 207 K HN 0.733 nan 8.250 nan 0.000 0.447 208 A N 2.256 125.124 122.820 0.081 0.000 2.274 208 A HA 0.546 4.870 4.320 0.007 0.000 0.309 208 A C -2.366 175.357 177.584 0.231 0.000 1.226 208 A CA -1.494 50.634 52.037 0.151 0.000 0.853 208 A CB 0.178 19.283 19.000 0.176 0.000 1.146 208 A HN 0.253 nan 8.150 nan 0.000 0.518 209 P HA 0.490 nan 4.420 nan 0.000 0.284 209 P C 0.147 177.184 177.300 -0.438 0.000 1.253 209 P CA 0.011 63.058 63.100 -0.088 0.000 0.800 209 P CB 1.687 33.317 31.700 -0.118 0.000 0.961 210 G N 1.586 109.869 108.800 -0.862 0.000 2.574 210 G HA2 0.805 4.769 3.960 0.007 0.000 0.299 210 G HA3 0.805 4.769 3.960 0.007 0.000 0.299 210 G C -1.738 172.657 174.900 -0.843 0.000 1.298 210 G CA -0.672 43.532 45.100 -1.493 0.000 0.952 210 G HN 0.586 nan 8.290 nan 0.000 0.477 211 I N -0.410 119.822 120.570 -0.565 0.000 2.947 211 I HA 0.512 4.686 4.170 0.007 0.000 0.301 211 I C -2.027 174.038 176.117 -0.086 0.000 1.453 211 I CA -1.039 59.844 61.300 -0.695 0.000 0.984 211 I CB 2.364 40.025 38.000 -0.565 0.000 1.333 211 I HN 0.540 nan 8.210 nan 0.000 0.475 212 L N 6.861 128.016 121.223 -0.114 0.000 2.305 212 L HA 0.760 5.104 4.340 0.007 0.000 0.284 212 L C -1.365 175.511 176.870 0.010 0.000 1.013 212 L CA -0.029 54.863 54.840 0.086 0.000 0.819 212 L CB 1.225 43.282 42.059 -0.004 0.000 1.227 212 L HN 0.570 nan 8.230 nan 0.000 0.417 213 I N 3.684 124.294 120.570 0.067 0.000 3.279 213 I HA 0.797 4.971 4.170 0.007 0.000 0.315 213 I C -0.033 176.109 176.117 0.042 0.000 1.187 213 I CA 0.223 61.569 61.300 0.076 0.000 0.953 213 I CB 2.498 40.608 38.000 0.183 0.000 1.279 213 I HN 0.605 nan 8.210 nan 0.000 0.465 214 A N 2.538 125.369 122.820 0.019 0.000 2.548 214 A HA 0.389 4.713 4.320 0.007 0.000 0.236 214 A C 0.123 177.708 177.584 0.002 0.000 1.246 214 A CA -0.156 51.888 52.037 0.011 0.000 0.993 214 A CB -0.170 18.826 19.000 -0.006 0.000 1.209 214 A HN 0.597 nan 8.150 nan 0.000 0.570 215 N N 0.536 119.226 118.700 -0.017 0.000 2.408 215 N HA 0.157 4.901 4.740 0.007 0.000 0.280 215 N C 0.193 175.676 175.510 -0.046 0.000 1.002 215 N CA -0.099 52.928 53.050 -0.038 0.000 0.907 215 N CB 1.346 39.794 38.487 -0.066 0.000 1.161 215 N HN 0.301 nan 8.380 nan 0.000 0.488 216 E N 2.051 122.233 120.200 -0.031 0.000 2.085 216 E HA -0.243 4.111 4.350 0.007 0.000 0.194 216 E C 0.982 177.550 176.600 -0.054 0.000 0.994 216 E CA 1.728 58.112 56.400 -0.026 0.000 0.801 216 E CB 0.304 29.995 29.700 -0.016 0.000 0.743 216 E HN 0.627 nan 8.360 nan 0.000 0.453 217 Q N 0.329 120.086 119.800 -0.072 0.000 2.079 217 Q HA -0.058 4.286 4.340 0.007 0.000 0.200 217 Q C 2.152 178.058 176.000 -0.158 0.000 0.974 217 Q CA 0.832 56.579 55.803 -0.092 0.000 0.840 217 Q CB -0.059 28.631 28.738 -0.080 0.000 0.898 217 Q HN 0.257 nan 8.270 nan 0.000 0.430 218 L N -0.284 120.809 121.223 -0.216 0.000 2.141 218 L HA -0.146 4.198 4.340 0.007 0.000 0.209 218 L C 2.175 178.736 176.870 -0.516 0.000 1.094 218 L CA 0.914 55.496 54.840 -0.430 0.000 0.763 218 L CB -0.451 41.346 42.059 -0.437 0.000 0.908 218 L HN 0.269 nan 8.230 nan 0.000 0.437 219 A N -0.206 122.477 122.820 -0.229 0.000 1.898 219 A HA -0.252 4.072 4.320 0.007 0.000 0.216 219 A C 2.361 179.919 177.584 -0.043 0.000 1.181 219 A CA 1.787 53.781 52.037 -0.073 0.000 0.620 219 A CB -0.380 18.632 19.000 0.020 0.000 0.819 219 A HN 0.290 nan 8.150 nan 0.000 0.442 220 K N -0.483 119.880 120.400 -0.062 0.000 2.097 220 K HA -0.181 4.143 4.320 0.007 0.000 0.206 220 K C 2.324 178.900 176.600 -0.039 0.000 1.049 220 K CA 1.510 57.779 56.287 -0.029 0.000 0.933 220 K CB -0.153 32.328 32.500 -0.031 0.000 0.717 220 K HN 0.442 nan 8.250 nan 0.000 0.442 221 R N -0.434 119.999 120.500 -0.111 0.000 2.073 221 R HA -0.178 4.166 4.340 0.007 0.000 0.234 221 R C 2.057 178.363 176.300 0.011 0.000 1.134 221 R CA 1.789 57.831 56.100 -0.096 0.000 0.952 221 R CB -0.425 29.762 30.300 -0.188 0.000 0.850 221 R HN 0.181 nan 8.270 nan 0.000 0.433 222 Y N 0.921 121.208 120.300 -0.021 0.000 2.181 222 Y HA -0.160 4.394 4.550 0.008 0.000 0.288 222 Y C 2.146 178.036 175.900 -0.017 0.000 1.146 222 Y CA 0.944 59.026 58.100 -0.030 0.000 1.164 222 Y CB -0.811 37.622 38.460 -0.044 0.000 0.982 222 Y HN 0.055 nan 8.280 nan 0.000 0.515 223 L N -0.084 121.228 121.223 0.148 0.000 2.012 223 L HA -0.249 4.095 4.340 0.007 0.000 0.210 223 L C 2.237 179.145 176.870 0.063 0.000 1.073 223 L CA 1.742 56.637 54.840 0.092 0.000 0.748 223 L CB -0.610 41.494 42.059 0.075 0.000 0.891 223 L HN 0.215 nan 8.230 nan 0.000 0.431 224 E N -0.123 120.106 120.200 0.048 0.000 2.265 224 E HA -0.167 4.187 4.350 0.007 0.000 0.196 224 E C 2.033 178.655 176.600 0.037 0.000 0.996 224 E CA 0.778 57.198 56.400 0.032 0.000 0.832 224 E CB -0.040 29.670 29.700 0.017 0.000 0.756 224 E HN 0.498 nan 8.360 nan 0.000 0.491 225 L N -0.761 120.496 121.223 0.056 0.000 2.591 225 L HA 0.160 4.504 4.340 0.007 0.000 0.228 225 L C 1.284 178.173 176.870 0.031 0.000 1.133 225 L CA 0.369 55.238 54.840 0.048 0.000 0.880 225 L CB 0.370 42.473 42.059 0.072 0.000 1.033 225 L HN 0.300 nan 8.230 nan 0.000 0.450 226 G N -0.531 108.290 108.800 0.035 0.000 2.192 226 G HA2 -0.184 3.780 3.960 0.007 0.000 0.193 226 G HA3 -0.184 3.780 3.960 0.007 0.000 0.193 226 G C 0.380 175.291 174.900 0.019 0.000 0.999 226 G CA -0.219 44.895 45.100 0.022 0.000 0.659 226 G HN 0.397 nan 8.290 nan 0.000 0.503 227 A N -0.232 122.602 122.820 0.023 0.000 2.498 227 A HA 0.709 5.033 4.320 0.007 0.000 0.239 227 A C 1.283 178.891 177.584 0.041 0.000 1.068 227 A CA 0.938 52.973 52.037 -0.003 0.000 0.766 227 A CB 0.329 19.329 19.000 0.000 0.000 1.003 227 A HN 0.858 nan 8.150 nan 0.000 0.497 228 L N 0.587 121.839 121.223 0.048 0.000 2.803 228 L HA 0.254 4.599 4.340 0.007 0.000 0.246 228 L C -0.390 176.620 176.870 0.233 0.000 1.100 228 L CA 0.148 55.060 54.840 0.119 0.000 0.919 228 L CB 0.280 42.398 42.059 0.098 0.000 1.285 228 L HN 0.822 nan 8.230 nan 0.000 0.522 229 F N -0.162 119.839 119.950 0.086 0.000 2.513 229 F HA 0.688 5.219 4.527 0.006 0.000 0.358 229 F C -1.034 175.071 175.800 0.508 0.000 1.118 229 F CA -1.253 56.849 58.000 0.169 0.000 1.037 229 F CB 0.246 39.124 39.000 -0.204 0.000 1.276 229 F HN -0.386 nan 8.300 nan 0.000 0.446 230 V N 3.961 124.289 119.914 0.691 0.000 2.350 230 V HA 0.758 4.882 4.120 0.007 0.000 0.285 230 V C 0.310 176.774 176.094 0.618 0.000 1.014 230 V CA -0.816 61.789 62.300 0.509 0.000 0.831 230 V CB 1.028 33.042 31.823 0.318 0.000 1.000 230 V HN 1.040 nan 8.190 nan 0.000 0.433 231 A N 4.150 127.325 122.820 0.593 0.000 2.328 231 A HA 0.608 4.932 4.320 0.007 0.000 0.284 231 A C 0.678 178.371 177.584 0.182 0.000 1.160 231 A CA 0.004 52.199 52.037 0.263 0.000 0.818 231 A CB 1.151 20.379 19.000 0.381 0.000 1.087 231 A HN 1.485 nan 8.150 nan 0.000 0.504 232 V N 0.368 120.345 119.914 0.106 0.000 3.427 232 V HA 0.657 4.781 4.120 0.007 0.000 0.305 232 V C 0.526 176.658 176.094 0.064 0.000 1.412 232 V CA 0.596 62.965 62.300 0.115 0.000 1.086 232 V CB -0.594 31.334 31.823 0.176 0.000 0.964 232 V HN 1.576 nan 8.190 nan 0.000 0.439 233 G N -0.686 108.117 108.800 0.005 0.000 2.349 233 G HA2 0.536 4.500 3.960 0.007 0.000 0.294 233 G HA3 0.536 4.500 3.960 0.007 0.000 0.294 233 G C -1.900 172.976 174.900 -0.041 0.000 1.380 233 G CA -0.043 45.045 45.100 -0.020 0.000 0.811 233 G HN 0.439 nan 8.290 nan 0.000 0.519 234 V N 1.328 121.224 119.914 -0.030 0.000 2.588 234 V HA 0.342 4.466 4.120 0.007 0.000 0.304 234 V C 0.865 176.958 176.094 -0.002 0.000 1.042 234 V CA -0.018 62.290 62.300 0.014 0.000 0.877 234 V CB 1.748 33.560 31.823 -0.018 0.000 0.996 234 V HN 1.006 nan 8.190 nan 0.000 0.425 235 D N 2.792 123.190 120.400 -0.004 0.000 2.133 235 D HA -0.244 4.400 4.640 0.007 0.000 0.195 235 D C 1.813 178.116 176.300 0.005 0.000 0.997 235 D CA 2.243 56.231 54.000 -0.019 0.000 0.840 235 D CB -0.542 40.236 40.800 -0.036 0.000 0.947 235 D HN 0.687 nan 8.370 nan 0.000 0.452 236 T N -2.201 112.365 114.554 0.021 0.000 2.746 236 T HA -0.155 4.199 4.350 0.007 0.000 0.267 236 T C 2.103 176.811 174.700 0.014 0.000 1.039 236 T CA 2.143 64.256 62.100 0.021 0.000 1.142 236 T CB -1.231 67.656 68.868 0.031 0.000 0.866 236 T HN 0.167 nan 8.240 nan 0.000 0.444 237 T N 2.198 116.757 114.554 0.007 0.000 2.708 237 T HA 0.119 4.473 4.350 0.007 0.000 0.266 237 T C 1.924 176.628 174.700 0.007 0.000 1.037 237 T CA 0.984 63.085 62.100 0.001 0.000 1.146 237 T CB -0.527 68.334 68.868 -0.012 0.000 0.865 237 T HN 0.213 nan 8.240 nan 0.000 0.435 238 L N 0.256 121.484 121.223 0.009 0.000 2.017 238 L HA -0.085 4.259 4.340 0.007 0.000 0.208 238 L C 2.453 179.336 176.870 0.021 0.000 1.073 238 L CA 1.159 56.010 54.840 0.018 0.000 0.745 238 L CB -0.391 41.682 42.059 0.023 0.000 0.894 238 L HN 0.255 nan 8.230 nan 0.000 0.432 239 L N -0.203 121.030 121.223 0.018 0.000 2.027 239 L HA -0.117 4.227 4.340 0.007 0.000 0.206 239 L C 2.580 179.463 176.870 0.021 0.000 1.074 239 L CA 2.039 56.892 54.840 0.021 0.000 0.745 239 L CB -0.704 41.367 42.059 0.019 0.000 0.898 239 L HN 0.148 nan 8.230 nan 0.000 0.433 240 A N -0.451 122.380 122.820 0.018 0.000 1.877 240 A HA -0.173 4.151 4.320 0.007 0.000 0.216 240 A C 2.314 179.909 177.584 0.018 0.000 1.186 240 A CA 1.488 53.535 52.037 0.017 0.000 0.620 240 A CB -0.501 18.507 19.000 0.013 0.000 0.822 240 A HN 0.431 nan 8.150 nan 0.000 0.443 241 R N -0.303 120.207 120.500 0.016 0.000 2.075 241 R HA -0.023 4.321 4.340 0.007 0.000 0.232 241 R C 2.412 178.726 176.300 0.023 0.000 1.126 241 R CA 1.387 57.497 56.100 0.017 0.000 0.963 241 R CB -1.263 29.045 30.300 0.013 0.000 0.858 241 R HN 0.526 nan 8.270 nan 0.000 0.435 242 A N 1.396 124.231 122.820 0.026 0.000 1.902 242 A HA -0.062 4.262 4.320 0.007 0.000 0.217 242 A C 2.422 180.028 177.584 0.036 0.000 1.181 242 A CA 1.844 53.900 52.037 0.031 0.000 0.623 242 A CB -0.597 18.422 19.000 0.032 0.000 0.818 242 A HN 0.337 nan 8.150 nan 0.000 0.443 243 A N -0.202 122.638 122.820 0.033 0.000 1.877 243 A HA -0.182 4.142 4.320 0.007 0.000 0.216 243 A C 1.919 179.527 177.584 0.040 0.000 1.186 243 A CA 1.834 53.892 52.037 0.035 0.000 0.620 243 A CB -0.584 18.433 19.000 0.028 0.000 0.822 243 A HN 0.601 nan 8.150 nan 0.000 0.443 244 E N -0.277 119.944 120.200 0.034 0.000 2.077 244 E HA -0.066 4.288 4.350 0.007 0.000 0.193 244 E C 2.284 178.909 176.600 0.041 0.000 0.989 244 E CA 1.080 57.500 56.400 0.034 0.000 0.800 244 E CB -0.305 29.410 29.700 0.024 0.000 0.746 244 E HN 0.611 nan 8.360 nan 0.000 0.452 245 A N 0.935 123.778 122.820 0.038 0.000 1.902 245 A HA -0.181 4.143 4.320 0.007 0.000 0.217 245 A C 2.157 179.777 177.584 0.060 0.000 1.181 245 A CA 1.194 53.253 52.037 0.037 0.000 0.623 245 A CB -0.592 18.425 19.000 0.029 0.000 0.818 245 A HN 0.257 nan 8.150 nan 0.000 0.443 246 L N -0.176 121.096 121.223 0.081 0.000 2.017 246 L HA -0.071 4.273 4.340 0.007 0.000 0.208 246 L C 2.671 179.667 176.870 0.209 0.000 1.073 246 L CA 2.356 57.282 54.840 0.143 0.000 0.745 246 L CB -0.874 41.258 42.059 0.122 0.000 0.894 246 L HN 0.335 nan 8.230 nan 0.000 0.432 247 A N -0.461 122.441 122.820 0.137 0.000 1.902 247 A HA -0.116 4.209 4.320 0.007 0.000 0.217 247 A C 2.444 180.117 177.584 0.149 0.000 1.181 247 A CA 1.884 54.005 52.037 0.139 0.000 0.623 247 A CB -1.223 17.822 19.000 0.074 0.000 0.818 247 A HN 0.605 nan 8.150 nan 0.000 0.443 248 A N -0.433 122.443 122.820 0.093 0.000 1.972 248 A HA -0.144 4.180 4.320 0.007 0.000 0.219 248 A C 2.182 179.785 177.584 0.031 0.000 1.169 248 A CA 1.374 53.444 52.037 0.056 0.000 0.635 248 A CB -0.453 18.564 19.000 0.029 0.000 0.810 248 A HN 0.526 nan 8.150 nan 0.000 0.446 249 R N -2.036 118.474 120.500 0.017 0.000 2.237 249 R HA -0.047 4.297 4.340 0.007 0.000 0.219 249 R C 0.434 176.525 176.300 -0.350 0.000 1.080 249 R CA 1.062 57.072 56.100 -0.150 0.000 0.995 249 R CB -0.226 29.960 30.300 -0.190 0.000 0.875 249 R HN 0.603 nan 8.270 nan 0.000 0.462 250 F N -0.831 119.121 119.950 0.003 0.000 2.653 250 F HA 0.277 4.808 4.527 0.007 0.000 0.304 250 F C 1.299 177.101 175.800 0.003 0.000 1.092 250 F CA 0.146 58.148 58.000 0.003 0.000 1.279 250 F CB 0.941 39.944 39.000 0.004 0.000 1.044 250 F HN 0.052 nan 8.300 nan 0.000 0.564 251 G N 1.524 110.392 108.800 0.112 0.000 2.305 251 G HA2 -0.181 3.783 3.960 0.007 0.000 0.287 251 G HA3 -0.181 3.783 3.960 0.007 0.000 0.287 251 G C 0.463 175.413 174.900 0.083 0.000 1.036 251 G CA -0.024 45.119 45.100 0.072 0.000 0.887 251 G HN 0.664 nan 8.290 nan 0.000 0.505 252 A N -1.388 121.493 122.820 0.102 0.000 2.567 252 A HA 0.697 5.021 4.320 0.007 0.000 0.240 252 A C 0.711 178.323 177.584 0.046 0.000 1.053 252 A CA 2.383 54.464 52.037 0.073 0.000 0.755 252 A CB 0.178 19.218 19.000 0.066 0.000 0.978 252 A HN 2.487 nan 8.150 nan 0.000 0.507 253 Q N 0.000 119.821 119.800 0.035 0.000 2.315 253 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 253 Q CA 0.000 nan 55.803 nan 0.000 1.022 253 Q CB 0.000 nan 28.738 nan 0.000 1.108 253 Q HN 0.000 nan 8.270 nan 0.000 0.481