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 1k47_1_D DATA FIRST_RESID 2 DATA SEQUENCE IAVKTCGKLY WAGEYAILEP GQLALIKDIP IYXRAEIAFS DSYRIYSDXX DATA SEQUENCE XXXXXXXXNP DYSLIQETIA LXGDFLAVRG QNLRPFSLAI YGKXEREGKK DATA SEQUENCE FGLGSSGSVV VLVVKALLAL YNLSVDQNLL FKLTSAVLLK RGDNGSXGDL DATA SEQUENCE ACIAAEDLVL YQSFDRQKVA AWLEEENLAT VLERDWGFSI SQVKPTLECD DATA SEQUENCE FLVGWTKEVA VSSHXVQQIK QNINQNFLTS SKETVVSLVE ALEQGKSEKI DATA SEQUENCE IEQVEVASKL LEGLSTDIYT PLLRQLKEAS QDLQAVAKSS GAGGGDCGIA DATA SEQUENCE LSFDAQSTKT LKNRWADLGI ELLYQERIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 2 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 3 A N 5.446 128.271 122.820 0.008 0.000 2.337 3 A HA 0.984 5.305 4.320 0.001 0.000 0.329 3 A C -0.650 176.917 177.584 -0.029 0.000 1.146 3 A CA -0.557 51.487 52.037 0.011 0.000 0.800 3 A CB 1.678 20.699 19.000 0.035 0.000 1.220 3 A HN 0.900 nan 8.150 nan 0.000 0.472 4 V N -0.893 118.989 119.914 -0.054 0.000 3.147 4 V HA 0.797 4.918 4.120 0.001 0.000 0.306 4 V C -0.965 175.061 176.094 -0.113 0.000 1.209 4 V CA -1.129 61.126 62.300 -0.076 0.000 1.023 4 V CB 1.775 33.563 31.823 -0.057 0.000 1.059 4 V HN 0.911 nan 8.190 nan 0.000 0.435 5 K N 0.722 121.052 120.400 -0.118 0.000 2.443 5 K HA 0.858 5.178 4.320 0.001 0.000 0.251 5 K C -1.165 175.438 176.600 0.005 0.000 0.972 5 K CA -0.735 55.483 56.287 -0.115 0.000 0.833 5 K CB 2.504 34.803 32.500 -0.336 0.000 1.317 5 K HN 0.821 nan 8.250 nan 0.000 0.441 6 T N 0.728 115.351 114.554 0.114 0.000 2.952 6 T HA 0.316 4.667 4.350 0.001 0.000 0.305 6 T C -0.207 174.598 174.700 0.174 0.000 1.064 6 T CA -0.731 61.436 62.100 0.112 0.000 1.008 6 T CB 0.781 69.661 68.868 0.020 0.000 1.078 6 T HN 0.866 nan 8.240 nan 0.000 0.459 7 C N 1.460 120.804 119.300 0.074 0.000 2.478 7 C HA 1.036 5.497 4.460 0.001 0.000 0.379 7 C C 1.190 176.100 174.990 -0.133 0.000 1.470 7 C CA -0.409 58.521 59.018 -0.147 0.000 2.066 7 C CB -0.237 27.371 27.740 -0.219 0.000 2.001 7 C HN 0.983 nan 8.230 nan 0.000 0.550 8 G N 0.088 108.775 108.800 -0.189 0.000 2.705 8 G HA2 0.763 4.723 3.960 0.001 0.000 0.299 8 G HA3 0.763 4.723 3.960 0.001 0.000 0.299 8 G C -1.172 173.663 174.900 -0.109 0.000 1.315 8 G CA -0.668 44.361 45.100 -0.118 0.000 1.045 8 G HN 1.171 nan 8.290 nan 0.000 0.517 9 K N -1.735 118.631 120.400 -0.057 0.000 2.556 9 K HA 0.761 5.082 4.320 0.001 0.000 0.274 9 K C -1.635 174.990 176.600 0.041 0.000 0.966 9 K CA -0.768 55.488 56.287 -0.052 0.000 0.865 9 K CB 1.690 34.131 32.500 -0.099 0.000 1.444 9 K HN 0.397 nan 8.250 nan 0.000 0.433 10 L N 1.831 123.096 121.223 0.071 0.000 2.482 10 L HA 0.461 4.802 4.340 0.001 0.000 0.263 10 L C -1.238 175.773 176.870 0.235 0.000 0.957 10 L CA -1.087 53.891 54.840 0.230 0.000 0.836 10 L CB 1.804 44.075 42.059 0.354 0.000 1.324 10 L HN 0.622 nan 8.230 nan 0.000 0.406 11 Y N 0.935 121.343 120.300 0.180 0.000 2.359 11 Y HA 0.025 4.577 4.550 0.002 0.000 0.330 11 Y C 0.170 176.307 175.900 0.394 0.000 1.143 11 Y CA 0.503 58.720 58.100 0.195 0.000 1.318 11 Y CB 0.941 39.481 38.460 0.133 0.000 1.234 11 Y HN 0.554 nan 8.280 nan 0.000 0.522 12 W N 1.389 122.786 121.300 0.161 0.000 2.630 12 W HA 0.503 5.164 4.660 0.001 0.000 0.275 12 W C 0.088 176.711 176.519 0.174 0.000 1.192 12 W CA 0.470 57.898 57.345 0.138 0.000 1.410 12 W CB -0.008 29.477 29.460 0.042 0.000 1.075 12 W HN 0.479 nan 8.180 nan 0.000 0.581 13 A N -1.589 121.484 122.820 0.422 0.000 2.604 13 A HA 0.593 4.914 4.320 0.001 0.000 0.295 13 A C 0.451 178.226 177.584 0.318 0.000 1.067 13 A CA 0.071 52.297 52.037 0.314 0.000 0.683 13 A CB 0.691 19.839 19.000 0.247 0.000 1.281 13 A HN 0.657 nan 8.150 nan 0.000 0.407 14 G N 0.030 108.983 108.800 0.256 0.000 2.184 14 G HA2 -0.115 3.846 3.960 0.001 0.000 0.206 14 G HA3 -0.115 3.846 3.960 0.001 0.000 0.206 14 G C -0.067 174.960 174.900 0.212 0.000 0.995 14 G CA 0.267 45.504 45.100 0.228 0.000 0.651 14 G HN 0.997 nan 8.290 nan 0.000 0.511 15 E N -0.477 119.825 120.200 0.169 0.000 2.502 15 E HA 0.385 4.736 4.350 0.001 0.000 0.261 15 E C 0.990 177.710 176.600 0.199 0.000 0.974 15 E CA 0.748 57.116 56.400 -0.054 0.000 0.936 15 E CB 0.009 29.695 29.700 -0.024 0.000 0.926 15 E HN 0.550 nan 8.360 nan 0.000 0.459 16 Y N 0.174 120.498 120.300 0.040 0.000 2.760 16 Y HA -0.442 4.109 4.550 0.001 0.000 0.484 16 Y C 1.965 177.997 175.900 0.220 0.000 1.172 16 Y CA 1.590 59.769 58.100 0.131 0.000 2.808 16 Y CB -1.746 36.813 38.460 0.164 0.000 0.948 16 Y HN 0.601 nan 8.280 nan 0.000 0.551 17 A N 0.089 123.162 122.820 0.422 0.000 1.978 17 A HA -0.184 4.137 4.320 0.001 0.000 0.220 17 A C 1.922 179.568 177.584 0.104 0.000 1.170 17 A CA 1.936 54.078 52.037 0.173 0.000 0.636 17 A CB -0.735 18.159 19.000 -0.177 0.000 0.810 17 A HN 0.571 nan 8.150 nan 0.000 0.448 18 I N -0.188 120.447 120.570 0.110 0.000 2.567 18 I HA -0.162 4.009 4.170 0.001 0.000 0.257 18 I C 1.818 177.975 176.117 0.067 0.000 1.184 18 I CA 0.893 62.255 61.300 0.102 0.000 1.451 18 I CB -0.226 37.900 38.000 0.209 0.000 1.089 18 I HN 0.335 nan 8.210 nan 0.000 0.441 19 L N -0.042 121.217 121.223 0.060 0.000 2.549 19 L HA -0.074 4.267 4.340 0.001 0.000 0.229 19 L C 0.699 177.576 176.870 0.011 0.000 1.158 19 L CA 0.290 55.146 54.840 0.026 0.000 0.842 19 L CB -0.512 41.574 42.059 0.046 0.000 0.952 19 L HN 0.224 nan 8.230 nan 0.000 0.452 20 E N 0.812 121.027 120.200 0.025 0.000 2.134 20 E HA 0.256 4.607 4.350 0.001 0.000 0.278 20 E C -2.385 174.204 176.600 -0.019 0.000 0.959 20 E CA -2.696 53.709 56.400 0.009 0.000 0.783 20 E CB 1.109 30.828 29.700 0.030 0.000 1.095 20 E HN -0.169 nan 8.360 nan 0.000 0.399 21 P HA 0.062 nan 4.420 nan 0.000 0.264 21 P C 0.480 177.772 177.300 -0.014 0.000 1.183 21 P CA 1.367 64.450 63.100 -0.029 0.000 0.763 21 P CB 0.741 32.430 31.700 -0.018 0.000 0.807 22 G N 0.912 109.703 108.800 -0.016 0.000 2.241 22 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 22 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 22 G C 0.286 175.160 174.900 -0.042 0.000 0.998 22 G CA -0.361 44.727 45.100 -0.019 0.000 0.621 22 G HN 0.512 nan 8.290 nan 0.000 0.519 23 Q N 0.083 119.854 119.800 -0.048 0.000 2.443 23 Q HA 0.661 5.002 4.340 0.001 0.000 0.232 23 Q C 0.726 176.685 176.000 -0.068 0.000 1.026 23 Q CA 0.155 55.931 55.803 -0.046 0.000 0.924 23 Q CB 0.915 29.639 28.738 -0.024 0.000 1.256 23 Q HN 0.548 nan 8.270 nan 0.000 0.519 24 L N -0.107 121.094 121.223 -0.036 0.000 2.322 24 L HA 0.849 5.190 4.340 0.001 0.000 0.269 24 L C -0.463 176.442 176.870 0.058 0.000 1.012 24 L CA -0.932 53.895 54.840 -0.021 0.000 0.815 24 L CB 1.931 43.982 42.059 -0.013 0.000 1.295 24 L HN 0.637 nan 8.230 nan 0.000 0.438 25 A N 1.922 124.802 122.820 0.100 0.000 2.594 25 A HA 0.682 5.003 4.320 0.001 0.000 0.295 25 A C -1.723 175.919 177.584 0.096 0.000 1.071 25 A CA -0.434 51.710 52.037 0.178 0.000 0.685 25 A CB 1.805 21.010 19.000 0.342 0.000 1.285 25 A HN 0.622 nan 8.150 nan 0.000 0.405 26 L N 2.592 123.864 121.223 0.083 0.000 2.298 26 L HA 0.643 4.984 4.340 0.001 0.000 0.284 26 L C -1.451 175.327 176.870 -0.154 0.000 1.013 26 L CA -0.568 54.263 54.840 -0.016 0.000 0.824 26 L CB 0.802 42.918 42.059 0.095 0.000 1.221 26 L HN 0.668 nan 8.230 nan 0.000 0.418 27 I N 4.180 124.543 120.570 -0.346 0.000 2.466 27 I HA 0.359 4.530 4.170 0.001 0.000 0.289 27 I C -0.523 175.261 176.117 -0.555 0.000 1.026 27 I CA -0.800 60.199 61.300 -0.501 0.000 1.078 27 I CB 2.070 39.687 38.000 -0.638 0.000 1.249 27 I HN 0.371 nan 8.210 nan 0.000 0.429 28 K N 5.877 125.898 120.400 -0.631 0.000 2.130 28 K HA 0.296 4.617 4.320 0.001 0.000 0.268 28 K C -0.755 175.661 176.600 -0.307 0.000 0.983 28 K CA -0.500 55.394 56.287 -0.656 0.000 0.893 28 K CB 0.920 32.848 32.500 -0.954 0.000 1.066 28 K HN 0.634 nan 8.250 nan 0.000 0.450 29 D N 4.265 124.511 120.400 -0.257 0.000 2.210 29 D HA 0.195 4.836 4.640 0.001 0.000 0.249 29 D C -0.369 175.843 176.300 -0.147 0.000 1.062 29 D CA -0.359 53.536 54.000 -0.176 0.000 0.891 29 D CB 0.891 41.597 40.800 -0.156 0.000 1.186 29 D HN 0.236 nan 8.370 nan 0.000 0.432 30 I N 2.239 122.687 120.570 -0.203 0.000 2.389 30 I HA 0.179 4.350 4.170 0.001 0.000 0.288 30 I C -2.167 173.636 176.117 -0.523 0.000 0.999 30 I CA -2.793 58.288 61.300 -0.364 0.000 1.129 30 I CB 1.279 39.085 38.000 -0.324 0.000 1.288 30 I HN 0.155 nan 8.210 nan 0.000 0.444 31 P HA 0.142 nan 4.420 nan 0.000 0.301 31 P C -0.142 176.689 177.300 -0.781 0.000 1.560 31 P CA 0.877 63.587 63.100 -0.650 0.000 0.784 31 P CB -0.289 31.285 31.700 -0.209 0.000 1.715 32 I N -0.266 119.863 120.570 -0.735 0.000 2.362 32 I HA 0.264 4.435 4.170 0.001 0.000 0.289 32 I C 0.119 175.952 176.117 -0.473 0.000 0.994 32 I CA -0.939 60.104 61.300 -0.428 0.000 1.158 32 I CB 0.998 38.858 38.000 -0.232 0.000 1.315 32 I HN -0.040 nan 8.210 nan 0.000 0.451 36 A N 1.200 123.797 122.820 -0.371 0.000 2.594 36 A HA 0.686 5.007 4.320 0.001 0.000 0.295 36 A C -1.528 176.075 177.584 0.031 0.000 1.071 36 A CA -0.733 51.225 52.037 -0.132 0.000 0.685 36 A CB 2.099 21.068 19.000 -0.053 0.000 1.285 36 A HN 0.455 nan 8.150 nan 0.000 0.405 37 E N 0.620 120.920 120.200 0.166 0.000 2.222 37 E HA 0.642 4.993 4.350 0.001 0.000 0.267 37 E C -1.493 175.183 176.600 0.126 0.000 0.884 37 E CA -0.325 56.174 56.400 0.164 0.000 0.764 37 E CB 2.560 32.397 29.700 0.228 0.000 1.169 37 E HN 0.658 nan 8.360 nan 0.000 0.413 38 I N 0.805 121.416 120.570 0.068 0.000 2.752 38 I HA 0.725 4.896 4.170 0.001 0.000 0.295 38 I C -1.779 174.328 176.117 -0.016 0.000 1.219 38 I CA -0.467 60.864 61.300 0.051 0.000 1.030 38 I CB 1.669 39.661 38.000 -0.014 0.000 1.259 38 I HN 0.631 nan 8.210 nan 0.000 0.423 39 A N 5.216 128.033 122.820 -0.005 0.000 2.608 39 A HA 0.614 4.935 4.320 0.001 0.000 0.292 39 A C -1.624 175.945 177.584 -0.025 0.000 1.066 39 A CA -0.516 51.482 52.037 -0.065 0.000 0.676 39 A CB 0.737 19.765 19.000 0.048 0.000 1.277 39 A HN 0.572 nan 8.150 nan 0.000 0.413 40 F N 1.610 121.605 119.950 0.075 0.000 2.450 40 F HA 0.481 5.009 4.527 0.001 0.000 0.339 40 F C 1.421 177.253 175.800 0.054 0.000 1.146 40 F CA 1.707 59.749 58.000 0.070 0.000 1.267 40 F CB 1.271 40.269 39.000 -0.005 0.000 1.178 40 F HN 0.832 nan 8.300 nan 0.000 0.585 41 S N -0.274 115.561 115.700 0.225 0.000 2.727 41 S HA 0.280 4.751 4.470 0.001 0.000 0.278 41 S C -0.225 174.386 174.600 0.018 0.000 1.186 41 S CA -0.900 57.361 58.200 0.100 0.000 0.836 41 S CB 1.317 64.564 63.200 0.078 0.000 1.186 41 S HN 0.427 nan 8.310 nan 0.000 0.499 42 D N 1.672 122.073 120.400 0.002 0.000 2.144 42 D HA 0.136 4.777 4.640 0.001 0.000 0.200 42 D C 1.052 177.311 176.300 -0.068 0.000 0.978 42 D CA 1.890 55.877 54.000 -0.022 0.000 0.833 42 D CB -0.068 40.731 40.800 -0.001 0.000 0.961 42 D HN 0.685 nan 8.370 nan 0.000 0.470 43 S N -1.617 114.030 115.700 -0.089 0.000 2.661 43 S HA 0.483 4.954 4.470 0.001 0.000 0.285 43 S C -0.958 173.505 174.600 -0.228 0.000 1.138 43 S CA -0.996 57.130 58.200 -0.124 0.000 0.855 43 S CB 0.882 64.069 63.200 -0.022 0.000 1.136 43 S HN -0.021 nan 8.310 nan 0.000 0.484 44 Y N 0.689 120.908 120.300 -0.135 0.000 2.359 44 Y HA 0.594 5.145 4.550 0.001 0.000 0.334 44 Y C 0.954 176.686 175.900 -0.280 0.000 1.058 44 Y CA 0.046 57.973 58.100 -0.289 0.000 1.244 44 Y CB 0.752 39.031 38.460 -0.302 0.000 1.187 44 Y HN 0.520 nan 8.280 nan 0.000 0.510 45 R N 3.170 123.521 120.500 -0.248 0.000 2.626 45 R HA 0.620 4.961 4.340 0.001 0.000 0.274 45 R C -1.709 174.326 176.300 -0.442 0.000 1.031 45 R CA -0.766 55.106 56.100 -0.380 0.000 0.898 45 R CB 2.151 32.093 30.300 -0.596 0.000 1.222 45 R HN 0.615 nan 8.270 nan 0.000 0.455 46 I N 3.170 123.522 120.570 -0.364 0.000 2.410 46 I HA 0.375 4.546 4.170 0.001 0.000 0.286 46 I C -0.896 175.130 176.117 -0.152 0.000 1.009 46 I CA -0.567 60.632 61.300 -0.168 0.000 1.111 46 I CB 1.095 39.105 38.000 0.015 0.000 1.262 46 I HN 0.486 nan 8.210 nan 0.000 0.443 47 Y N 3.418 123.780 120.300 0.103 0.000 2.596 47 Y HA 0.669 5.220 4.550 0.001 0.000 0.326 47 Y C 0.586 176.545 175.900 0.098 0.000 1.167 47 Y CA -0.611 57.542 58.100 0.088 0.000 1.246 47 Y CB 2.035 40.537 38.460 0.070 0.000 1.347 47 Y HN 0.467 nan 8.280 nan 0.000 0.515 48 S N -0.633 115.241 115.700 0.290 0.000 2.625 48 S HA 0.285 4.756 4.470 0.001 0.000 0.271 48 S C -1.453 173.212 174.600 0.108 0.000 1.161 48 S CA -0.923 57.384 58.200 0.178 0.000 0.820 48 S CB 1.068 64.349 63.200 0.135 0.000 1.137 48 S HN 0.652 nan 8.310 nan 0.000 0.470 61 P HA 0.182 nan 4.420 nan 0.000 0.273 61 P C -0.464 176.879 177.300 0.072 0.000 1.250 61 P CA -0.048 63.078 63.100 0.045 0.000 0.793 61 P CB 0.304 32.026 31.700 0.035 0.000 1.011 62 D N 0.199 120.630 120.400 0.051 0.000 2.455 62 D HA -0.125 4.516 4.640 0.001 0.000 0.265 62 D C 0.704 177.063 176.300 0.099 0.000 1.284 62 D CA 0.375 54.416 54.000 0.068 0.000 0.944 62 D CB -0.109 40.711 40.800 0.034 0.000 1.121 62 D HN 0.284 nan 8.370 nan 0.000 0.525 63 Y N 3.146 123.442 120.300 -0.006 0.000 2.097 63 Y HA -0.303 4.248 4.550 0.002 0.000 0.282 63 Y C 2.550 178.445 175.900 -0.009 0.000 1.152 63 Y CA 2.353 60.449 58.100 -0.008 0.000 1.136 63 Y CB -0.443 38.011 38.460 -0.011 0.000 0.975 63 Y HN 0.529 nan 8.280 nan 0.000 0.498 64 S N -0.594 115.168 115.700 0.104 0.000 2.419 64 S HA -0.201 4.270 4.470 0.001 0.000 0.233 64 S C 1.946 176.522 174.600 -0.039 0.000 1.016 64 S CA 1.319 59.526 58.200 0.013 0.000 0.974 64 S CB -0.936 62.295 63.200 0.051 0.000 0.786 64 S HN 0.405 nan 8.310 nan 0.000 0.492 65 L N 1.212 122.420 121.223 -0.025 0.000 2.109 65 L HA 0.265 4.606 4.340 0.001 0.000 0.207 65 L C 2.159 178.994 176.870 -0.060 0.000 1.086 65 L CA 1.309 56.129 54.840 -0.033 0.000 0.760 65 L CB -0.437 41.612 42.059 -0.017 0.000 0.910 65 L HN 0.337 nan 8.230 nan 0.000 0.437 66 I N -1.287 119.226 120.570 -0.094 0.000 2.286 66 I HA -0.222 3.949 4.170 0.001 0.000 0.245 66 I C 2.378 178.409 176.117 -0.143 0.000 1.104 66 I CA 0.641 61.872 61.300 -0.114 0.000 1.397 66 I CB -0.323 37.587 38.000 -0.149 0.000 1.072 66 I HN 0.327 nan 8.210 nan 0.000 0.417 67 Q N 0.817 120.480 119.800 -0.228 0.000 2.050 67 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 67 Q C 2.043 177.981 176.000 -0.104 0.000 0.980 67 Q CA 1.662 57.340 55.803 -0.208 0.000 0.840 67 Q CB -0.326 28.271 28.738 -0.236 0.000 0.898 67 Q HN 0.589 nan 8.270 nan 0.000 0.424 68 E N -0.004 120.149 120.200 -0.078 0.000 2.077 68 E HA -0.130 4.221 4.350 0.001 0.000 0.193 68 E C 2.064 178.645 176.600 -0.031 0.000 0.989 68 E CA 1.538 57.912 56.400 -0.044 0.000 0.800 68 E CB -0.030 29.650 29.700 -0.032 0.000 0.746 68 E HN 0.313 nan 8.360 nan 0.000 0.452 69 T N 1.254 115.787 114.554 -0.036 0.000 2.720 69 T HA -0.145 4.206 4.350 0.001 0.000 0.268 69 T C 1.942 176.638 174.700 -0.006 0.000 1.037 69 T CA 0.977 63.061 62.100 -0.026 0.000 1.144 69 T CB -0.180 68.669 68.868 -0.032 0.000 0.864 69 T HN 0.122 nan 8.240 nan 0.000 0.444 70 I N 1.240 121.815 120.570 0.009 0.000 2.252 70 I HA -0.147 4.024 4.170 0.001 0.000 0.245 70 I C 2.929 179.069 176.117 0.038 0.000 1.102 70 I CA 0.984 62.321 61.300 0.063 0.000 1.385 70 I CB -0.497 37.579 38.000 0.126 0.000 1.064 70 I HN 0.189 nan 8.210 nan 0.000 0.414 71 A N 0.858 123.679 122.820 0.002 0.000 1.883 71 A HA -0.140 4.181 4.320 0.001 0.000 0.217 71 A C 1.576 179.169 177.584 0.015 0.000 1.186 71 A CA 0.991 53.026 52.037 -0.002 0.000 0.624 71 A CB -0.775 18.214 19.000 -0.018 0.000 0.822 71 A HN 0.329 nan 8.150 nan 0.000 0.444 75 D N 0.493 120.914 120.400 0.036 0.000 2.213 75 D HA 0.103 4.744 4.640 0.001 0.000 0.205 75 D C 1.847 178.186 176.300 0.065 0.000 0.961 75 D CA 0.255 54.280 54.000 0.042 0.000 0.853 75 D CB -0.022 40.814 40.800 0.060 0.000 0.967 75 D HN 0.244 nan 8.370 nan 0.000 0.496 76 F N 1.686 121.609 119.950 -0.046 0.000 2.146 76 F HA -0.066 4.462 4.527 0.001 0.000 0.298 76 F C 1.998 177.754 175.800 -0.073 0.000 1.096 76 F CA 0.994 58.964 58.000 -0.049 0.000 1.275 76 F CB -0.427 38.540 39.000 -0.056 0.000 1.008 76 F HN -0.147 nan 8.300 nan 0.000 0.480 77 L N 0.039 121.128 121.223 -0.224 0.000 2.017 77 L HA -0.211 4.130 4.340 0.001 0.000 0.208 77 L C 2.833 179.540 176.870 -0.272 0.000 1.073 77 L CA 1.338 55.964 54.840 -0.357 0.000 0.745 77 L CB -1.322 40.515 42.059 -0.371 0.000 0.894 77 L HN 0.224 nan 8.230 nan 0.000 0.432 78 A N -0.428 122.296 122.820 -0.160 0.000 1.948 78 A HA -0.180 4.141 4.320 0.001 0.000 0.220 78 A C 2.341 179.852 177.584 -0.122 0.000 1.177 78 A CA 1.969 53.944 52.037 -0.104 0.000 0.636 78 A CB -0.861 18.109 19.000 -0.050 0.000 0.815 78 A HN 0.232 nan 8.150 nan 0.000 0.449 79 V N -0.582 119.236 119.914 -0.160 0.000 2.307 79 V HA -0.175 3.946 4.120 0.001 0.000 0.245 79 V C 2.442 178.410 176.094 -0.209 0.000 1.045 79 V CA 2.181 64.389 62.300 -0.154 0.000 1.024 79 V CB -0.646 31.094 31.823 -0.139 0.000 0.651 79 V HN 0.507 nan 8.190 nan 0.000 0.449 80 R N 0.065 120.354 120.500 -0.352 0.000 2.346 80 R HA 0.143 4.484 4.340 0.001 0.000 0.199 80 R C 1.531 177.724 176.300 -0.178 0.000 1.015 80 R CA 0.795 56.705 56.100 -0.316 0.000 1.058 80 R CB -0.496 29.512 30.300 -0.487 0.000 0.921 80 R HN 0.593 nan 8.270 nan 0.000 0.475 81 G N -0.979 107.738 108.800 -0.139 0.000 2.179 81 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 81 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 81 G C 0.019 174.886 174.900 -0.055 0.000 0.977 81 G CA 0.231 45.283 45.100 -0.079 0.000 0.641 81 G HN 0.389 nan 8.290 nan 0.000 0.533 82 Q N -0.235 119.517 119.800 -0.080 0.000 2.169 82 Q HA 0.545 4.886 4.340 0.001 0.000 0.234 82 Q C -0.471 175.510 176.000 -0.031 0.000 0.980 82 Q CA -0.730 55.057 55.803 -0.025 0.000 0.941 82 Q CB 0.916 29.642 28.738 -0.019 0.000 1.199 82 Q HN 0.282 nan 8.270 nan 0.000 0.496 83 N N 0.850 119.585 118.700 0.059 0.000 2.258 83 N HA 0.302 5.043 4.740 0.001 0.000 0.299 83 N C -1.117 174.504 175.510 0.185 0.000 1.047 83 N CA -0.651 52.448 53.050 0.081 0.000 0.814 83 N CB 1.585 40.130 38.487 0.096 0.000 1.413 83 N HN 0.345 nan 8.380 nan 0.000 0.478 84 L N 2.061 123.382 121.223 0.163 0.000 2.455 84 L HA 0.244 4.585 4.340 0.001 0.000 0.272 84 L C 0.186 177.344 176.870 0.480 0.000 1.174 84 L CA 0.642 55.688 54.840 0.343 0.000 0.869 84 L CB -0.001 42.230 42.059 0.287 0.000 1.130 84 L HN 0.436 nan 8.230 nan 0.000 0.474 85 R N 4.218 125.100 120.500 0.637 0.000 2.837 85 R HA 0.509 4.850 4.340 0.001 0.000 0.271 85 R C -2.493 173.982 176.300 0.292 0.000 0.993 85 R CA -2.043 54.300 56.100 0.404 0.000 0.931 85 R CB 1.228 31.651 30.300 0.206 0.000 1.206 85 R HN 0.401 nan 8.270 nan 0.000 0.474 86 P HA -0.089 nan 4.420 nan 0.000 0.261 86 P C -1.243 175.947 177.300 -0.185 0.000 1.173 86 P CA 0.679 63.153 63.100 -1.044 0.000 0.760 86 P CB 0.173 31.481 31.700 -0.652 0.000 0.783 87 F N -0.535 119.249 119.950 -0.277 0.000 2.662 87 F HA 0.721 5.249 4.527 0.002 0.000 0.312 87 F C -0.901 174.888 175.800 -0.018 0.000 1.113 87 F CA -1.089 56.883 58.000 -0.047 0.000 0.951 87 F CB 1.012 39.979 39.000 -0.056 0.000 1.344 87 F HN -0.020 nan 8.300 nan 0.000 0.462 88 S N 1.828 117.617 115.700 0.147 0.000 2.482 88 S HA 0.759 5.230 4.470 0.001 0.000 0.303 88 S C -1.517 173.217 174.600 0.224 0.000 1.091 88 S CA -0.555 57.695 58.200 0.082 0.000 1.057 88 S CB 1.621 64.936 63.200 0.192 0.000 1.031 88 S HN 0.746 nan 8.310 nan 0.000 0.485 89 L N 3.131 124.449 121.223 0.158 0.000 2.385 89 L HA 0.877 5.218 4.340 0.001 0.000 0.273 89 L C -0.848 176.153 176.870 0.218 0.000 0.990 89 L CA -0.304 54.665 54.840 0.214 0.000 0.821 89 L CB 1.411 43.610 42.059 0.234 0.000 1.279 89 L HN 0.700 nan 8.230 nan 0.000 0.412 90 A N 6.295 129.271 122.820 0.259 0.000 2.330 90 A HA 0.800 5.121 4.320 0.001 0.000 0.313 90 A C -1.012 176.740 177.584 0.280 0.000 1.124 90 A CA -0.401 51.823 52.037 0.311 0.000 0.774 90 A CB 0.679 19.877 19.000 0.329 0.000 1.198 90 A HN 0.664 nan 8.150 nan 0.000 0.465 91 I N 3.563 124.278 120.570 0.241 0.000 2.389 91 I HA 0.529 4.700 4.170 0.001 0.000 0.288 91 I C -0.260 175.978 176.117 0.201 0.000 0.999 91 I CA -0.466 60.912 61.300 0.130 0.000 1.129 91 I CB 1.110 39.154 38.000 0.074 0.000 1.288 91 I HN 0.907 nan 8.210 nan 0.000 0.444 92 Y N 4.148 124.477 120.300 0.049 0.000 3.246 92 Y HA 0.920 5.471 4.550 0.001 0.000 0.281 92 Y C 0.240 176.165 175.900 0.040 0.000 1.948 92 Y CA -0.929 57.196 58.100 0.040 0.000 1.035 92 Y CB 0.289 38.771 38.460 0.036 0.000 1.620 92 Y HN 0.699 nan 8.280 nan 0.000 0.500 93 G N 1.051 109.967 108.800 0.193 0.000 2.692 93 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 93 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 93 G C -0.799 174.152 174.900 0.084 0.000 1.243 93 G CA -0.437 44.718 45.100 0.090 0.000 0.782 93 G HN 0.870 nan 8.290 nan 0.000 0.625 97 R N 0.337 120.834 120.500 -0.005 0.000 2.257 97 R HA -0.157 4.184 4.340 0.001 0.000 0.265 97 R C 0.132 176.389 176.300 -0.071 0.000 1.191 97 R CA 1.757 57.849 56.100 -0.013 0.000 1.010 97 R CB -0.116 30.194 30.300 0.016 0.000 0.883 97 R HN 0.200 nan 8.270 nan 0.000 0.473 98 E N -0.449 119.660 120.200 -0.152 0.000 3.646 98 E HA 0.176 4.527 4.350 0.001 0.000 0.211 98 E C 0.648 177.052 176.600 -0.326 0.000 1.034 98 E CA 0.323 56.565 56.400 -0.264 0.000 1.341 98 E CB 0.481 29.931 29.700 -0.417 0.000 1.202 98 E HN 0.383 nan 8.360 nan 0.000 0.447 99 G N 2.959 111.645 108.800 -0.189 0.000 2.648 99 G HA2 -0.392 3.569 3.960 0.001 0.000 0.357 99 G HA3 -0.392 3.569 3.960 0.001 0.000 0.357 99 G C 0.489 175.268 174.900 -0.201 0.000 1.342 99 G CA 1.165 46.173 45.100 -0.154 0.000 0.978 99 G HN 0.419 nan 8.290 nan 0.000 0.532 100 K N 0.253 120.557 120.400 -0.159 0.000 2.832 100 K HA 0.477 4.798 4.320 0.001 0.000 0.211 100 K C 1.371 177.884 176.600 -0.145 0.000 1.112 100 K CA -0.002 56.205 56.287 -0.134 0.000 1.108 100 K CB 0.807 33.274 32.500 -0.056 0.000 0.899 100 K HN 0.472 nan 8.250 nan 0.000 0.464 101 K N 0.971 121.182 120.400 -0.315 0.000 1.991 101 K HA -0.101 4.220 4.320 0.001 0.000 0.212 101 K C 1.399 177.959 176.600 -0.067 0.000 1.049 101 K CA 1.870 58.005 56.287 -0.254 0.000 0.932 101 K CB -0.342 31.788 32.500 -0.617 0.000 0.717 101 K HN 0.249 nan 8.250 nan 0.000 0.441 102 F N 0.175 119.958 119.950 -0.279 0.000 2.161 102 F HA -0.133 4.395 4.527 0.002 0.000 0.300 102 F C 1.640 177.416 175.800 -0.040 0.000 1.089 102 F CA 0.532 58.343 58.000 -0.316 0.000 1.282 102 F CB -0.209 38.577 39.000 -0.357 0.000 1.010 102 F HN 0.371 nan 8.300 nan 0.000 0.485 103 G N 0.629 109.526 108.800 0.161 0.000 2.140 103 G HA2 -0.261 3.700 3.960 0.001 0.000 0.211 103 G HA3 -0.261 3.700 3.960 0.001 0.000 0.211 103 G C 0.390 175.359 174.900 0.115 0.000 1.013 103 G CA -0.013 45.166 45.100 0.132 0.000 0.705 103 G HN 0.357 nan 8.290 nan 0.000 0.508 104 L N 0.340 121.623 121.223 0.100 0.000 2.627 104 L HA 0.447 4.788 4.340 0.001 0.000 0.232 104 L C 1.756 178.645 176.870 0.031 0.000 1.150 104 L CA 0.608 55.487 54.840 0.065 0.000 0.917 104 L CB -0.108 41.980 42.059 0.048 0.000 1.104 104 L HN 1.088 nan 8.230 nan 0.000 0.445 105 G N -0.016 108.804 108.800 0.033 0.000 2.545 105 G HA2 -0.247 3.714 3.960 0.001 0.000 0.279 105 G HA3 -0.247 3.714 3.960 0.001 0.000 0.279 105 G C 0.652 175.547 174.900 -0.008 0.000 1.131 105 G CA 0.350 45.458 45.100 0.014 0.000 1.100 105 G HN 0.215 nan 8.290 nan 0.000 0.525 106 S N -0.223 115.470 115.700 -0.011 0.000 2.368 106 S HA -0.097 4.374 4.470 0.001 0.000 0.224 106 S C 2.790 177.376 174.600 -0.023 0.000 1.029 106 S CA 2.231 60.416 58.200 -0.024 0.000 0.988 106 S CB -0.149 63.030 63.200 -0.035 0.000 0.838 106 S HN 1.564 nan 8.310 nan 0.000 0.462 107 S N 0.678 116.367 115.700 -0.018 0.000 2.387 107 S HA 0.041 4.512 4.470 0.001 0.000 0.226 107 S C 2.109 176.692 174.600 -0.028 0.000 1.026 107 S CA 1.128 59.316 58.200 -0.020 0.000 0.972 107 S CB -1.214 61.977 63.200 -0.016 0.000 0.814 107 S HN 0.519 nan 8.310 nan 0.000 0.477 108 G N 1.288 110.071 108.800 -0.029 0.000 2.418 108 G HA2 -0.132 3.829 3.960 0.001 0.000 0.217 108 G HA3 -0.132 3.829 3.960 0.001 0.000 0.217 108 G C 1.608 176.481 174.900 -0.045 0.000 1.158 108 G CA 0.958 46.033 45.100 -0.042 0.000 0.771 108 G HN 0.558 nan 8.290 nan 0.000 0.545 109 S N -0.202 115.476 115.700 -0.037 0.000 2.382 109 S HA -0.104 4.367 4.470 0.001 0.000 0.228 109 S C 2.543 177.123 174.600 -0.034 0.000 1.027 109 S CA 1.103 59.281 58.200 -0.035 0.000 0.991 109 S CB -0.206 62.975 63.200 -0.032 0.000 0.823 109 S HN 0.191 nan 8.310 nan 0.000 0.469 110 V N 1.364 121.259 119.914 -0.031 0.000 2.295 110 V HA -0.160 3.961 4.120 0.001 0.000 0.246 110 V C 2.305 178.378 176.094 -0.034 0.000 1.049 110 V CA 1.568 63.851 62.300 -0.028 0.000 1.024 110 V CB -0.782 31.029 31.823 -0.020 0.000 0.648 110 V HN 0.333 nan 8.190 nan 0.000 0.447 111 V N -0.223 119.665 119.914 -0.042 0.000 2.255 111 V HA -0.243 3.877 4.120 0.001 0.000 0.247 111 V C 2.429 178.486 176.094 -0.060 0.000 1.051 111 V CA 2.117 64.385 62.300 -0.053 0.000 1.018 111 V CB -0.568 31.217 31.823 -0.064 0.000 0.641 111 V HN 0.412 nan 8.190 nan 0.000 0.445 112 V N -0.322 119.554 119.914 -0.064 0.000 2.469 112 V HA -0.245 3.876 4.120 0.001 0.000 0.251 112 V C 2.304 178.367 176.094 -0.052 0.000 1.064 112 V CA 2.046 64.307 62.300 -0.065 0.000 1.066 112 V CB -0.598 31.191 31.823 -0.057 0.000 0.667 112 V HN 0.502 nan 8.190 nan 0.000 0.461 113 L N -0.246 120.951 121.223 -0.043 0.000 2.023 113 L HA -0.053 4.288 4.340 0.001 0.000 0.205 113 L C 2.376 179.224 176.870 -0.037 0.000 1.073 113 L CA 1.759 56.576 54.840 -0.039 0.000 0.745 113 L CB -0.455 41.580 42.059 -0.039 0.000 0.900 113 L HN 0.099 nan 8.230 nan 0.000 0.435 114 V N -0.989 118.907 119.914 -0.029 0.000 2.332 114 V HA -0.292 3.829 4.120 0.001 0.000 0.248 114 V C 2.505 178.577 176.094 -0.037 0.000 1.055 114 V CA 1.737 64.027 62.300 -0.017 0.000 1.038 114 V CB -0.536 31.284 31.823 -0.005 0.000 0.651 114 V HN 0.349 nan 8.190 nan 0.000 0.450 115 V N -0.538 119.345 119.914 -0.051 0.000 2.295 115 V HA -0.275 3.845 4.120 0.001 0.000 0.246 115 V C 2.447 178.506 176.094 -0.059 0.000 1.049 115 V CA 2.059 64.320 62.300 -0.066 0.000 1.024 115 V CB -0.648 31.117 31.823 -0.097 0.000 0.648 115 V HN 0.507 nan 8.190 nan 0.000 0.447 116 K N -0.191 120.177 120.400 -0.054 0.000 2.097 116 K HA -0.152 4.169 4.320 0.001 0.000 0.206 116 K C 2.274 178.849 176.600 -0.041 0.000 1.049 116 K CA 1.445 57.705 56.287 -0.044 0.000 0.933 116 K CB -0.346 32.129 32.500 -0.042 0.000 0.717 116 K HN 0.489 nan 8.250 nan 0.000 0.442 117 A N 1.174 123.965 122.820 -0.048 0.000 1.873 117 A HA -0.123 4.198 4.320 0.001 0.000 0.215 117 A C 2.080 179.610 177.584 -0.090 0.000 1.186 117 A CA 1.168 53.169 52.037 -0.060 0.000 0.616 117 A CB -0.531 18.442 19.000 -0.044 0.000 0.823 117 A HN 0.169 nan 8.150 nan 0.000 0.442 118 L N -0.615 120.549 121.223 -0.098 0.000 2.093 118 L HA -0.127 4.214 4.340 0.001 0.000 0.208 118 L C 2.537 179.424 176.870 0.028 0.000 1.085 118 L CA 0.791 55.568 54.840 -0.106 0.000 0.755 118 L CB -0.401 41.577 42.059 -0.136 0.000 0.904 118 L HN 0.380 nan 8.230 nan 0.000 0.435 119 L N -0.600 120.637 121.223 0.023 0.000 2.046 119 L HA -0.211 4.130 4.340 0.001 0.000 0.208 119 L C 2.843 179.753 176.870 0.066 0.000 1.077 119 L CA 1.223 56.107 54.840 0.074 0.000 0.747 119 L CB -0.715 41.370 42.059 0.045 0.000 0.896 119 L HN 0.249 nan 8.230 nan 0.000 0.432 120 A N -0.141 122.685 122.820 0.011 0.000 1.902 120 A HA -0.213 4.108 4.320 0.001 0.000 0.217 120 A C 2.198 179.764 177.584 -0.031 0.000 1.181 120 A CA 1.535 53.567 52.037 -0.009 0.000 0.623 120 A CB -0.628 18.352 19.000 -0.032 0.000 0.818 120 A HN 0.324 nan 8.150 nan 0.000 0.443 121 L N -1.850 119.323 121.223 -0.083 0.000 2.083 121 L HA -0.075 4.266 4.340 0.001 0.000 0.209 121 L C 1.640 178.398 176.870 -0.187 0.000 1.083 121 L CA 1.733 56.431 54.840 -0.237 0.000 0.752 121 L CB -0.557 41.217 42.059 -0.476 0.000 0.899 121 L HN 0.451 nan 8.230 nan 0.000 0.433 122 Y N 0.747 121.023 120.300 -0.040 0.000 2.495 122 Y HA 0.191 4.742 4.550 0.001 0.000 0.293 122 Y C 0.798 176.723 175.900 0.042 0.000 1.186 122 Y CA -0.399 57.735 58.100 0.057 0.000 1.266 122 Y CB -0.562 37.929 38.460 0.052 0.000 1.101 122 Y HN 0.272 nan 8.280 nan 0.000 0.517 123 N N 0.575 119.342 118.700 0.110 0.000 2.721 123 N HA -0.220 4.520 4.740 0.001 0.000 0.249 123 N C -0.974 174.587 175.510 0.086 0.000 1.072 123 N CA 0.778 53.873 53.050 0.074 0.000 0.710 123 N CB -1.522 36.998 38.487 0.055 0.000 0.993 123 N HN 0.380 nan 8.380 nan 0.000 0.547 124 L N -0.160 121.128 121.223 0.108 0.000 2.325 124 L HA 0.492 4.833 4.340 0.001 0.000 0.278 124 L C 0.582 177.505 176.870 0.088 0.000 1.023 124 L CA -0.486 54.419 54.840 0.107 0.000 0.811 124 L CB 2.043 44.194 42.059 0.154 0.000 1.249 124 L HN 0.014 nan 8.230 nan 0.000 0.431 125 S N 2.313 118.059 115.700 0.077 0.000 2.519 125 S HA 0.765 5.236 4.470 0.001 0.000 0.309 125 S C -0.756 173.881 174.600 0.061 0.000 1.100 125 S CA -0.611 57.621 58.200 0.053 0.000 1.059 125 S CB 1.357 64.578 63.200 0.034 0.000 1.008 125 S HN 0.421 nan 8.310 nan 0.000 0.478 126 V N 2.201 122.138 119.914 0.038 0.000 3.001 126 V HA 0.775 4.896 4.120 0.001 0.000 0.314 126 V C -0.540 175.553 176.094 -0.002 0.000 1.099 126 V CA -1.045 61.269 62.300 0.024 0.000 0.989 126 V CB 1.870 33.681 31.823 -0.020 0.000 1.040 126 V HN 0.880 nan 8.190 nan 0.000 0.434 127 D N 1.319 121.716 120.400 -0.006 0.000 2.432 127 D HA 0.223 4.864 4.640 0.001 0.000 0.258 127 D C 0.885 177.177 176.300 -0.012 0.000 1.146 127 D CA -0.278 53.717 54.000 -0.008 0.000 1.015 127 D CB 1.423 42.220 40.800 -0.005 0.000 1.107 127 D HN 0.694 nan 8.370 nan 0.000 0.529 128 Q N -0.443 119.355 119.800 -0.004 0.000 2.012 128 Q HA -0.252 4.089 4.340 0.001 0.000 0.211 128 Q C 1.583 177.607 176.000 0.041 0.000 1.009 128 Q CA 2.175 57.982 55.803 0.007 0.000 0.866 128 Q CB -0.131 28.608 28.738 0.001 0.000 0.945 128 Q HN 0.479 nan 8.270 nan 0.000 0.414 129 N N 0.184 118.921 118.700 0.061 0.000 2.205 129 N HA -0.168 4.573 4.740 0.001 0.000 0.186 129 N C 1.629 177.185 175.510 0.076 0.000 1.015 129 N CA 0.824 53.968 53.050 0.157 0.000 0.862 129 N CB -0.308 38.256 38.487 0.129 0.000 0.986 129 N HN 0.194 nan 8.380 nan 0.000 0.429 130 L N 0.666 121.875 121.223 -0.023 0.000 2.072 130 L HA 0.042 4.383 4.340 0.001 0.000 0.205 130 L C 2.003 178.773 176.870 -0.165 0.000 1.079 130 L CA 1.019 55.789 54.840 -0.117 0.000 0.752 130 L CB -0.837 41.160 42.059 -0.103 0.000 0.906 130 L HN 0.035 nan 8.230 nan 0.000 0.436 131 L N -0.961 120.198 121.223 -0.107 0.000 2.042 131 L HA -0.230 4.111 4.340 0.001 0.000 0.210 131 L C 2.324 179.123 176.870 -0.118 0.000 1.076 131 L CA 1.967 56.733 54.840 -0.122 0.000 0.749 131 L CB -1.062 40.958 42.059 -0.064 0.000 0.893 131 L HN 0.389 nan 8.230 nan 0.000 0.432 132 F N 0.216 120.038 119.950 -0.213 0.000 2.186 132 F HA -0.184 4.344 4.527 0.002 0.000 0.299 132 F C 2.279 177.886 175.800 -0.321 0.000 1.090 132 F CA 1.751 59.589 58.000 -0.271 0.000 1.307 132 F CB -0.174 38.613 39.000 -0.356 0.000 1.019 132 F HN 0.049 nan 8.300 nan 0.000 0.489 133 K N 0.198 120.377 120.400 -0.369 0.000 2.103 133 K HA -0.096 4.225 4.320 0.001 0.000 0.204 133 K C 2.091 178.496 176.600 -0.325 0.000 1.052 133 K CA 1.529 57.446 56.287 -0.616 0.000 0.945 133 K CB -0.327 31.705 32.500 -0.780 0.000 0.722 133 K HN 0.333 nan 8.250 nan 0.000 0.443 134 L N 0.896 121.939 121.223 -0.300 0.000 2.017 134 L HA -0.202 4.139 4.340 0.001 0.000 0.208 134 L C 2.810 179.566 176.870 -0.191 0.000 1.073 134 L CA 1.817 56.506 54.840 -0.252 0.000 0.745 134 L CB -1.001 40.834 42.059 -0.373 0.000 0.894 134 L HN 0.390 nan 8.230 nan 0.000 0.432 135 T N -4.526 109.887 114.554 -0.235 0.000 2.821 135 T HA -0.116 4.235 4.350 0.001 0.000 0.267 135 T C 1.997 176.572 174.700 -0.208 0.000 1.046 135 T CA 1.369 63.346 62.100 -0.204 0.000 1.139 135 T CB -0.353 68.388 68.868 -0.212 0.000 0.871 135 T HN 0.158 nan 8.240 nan 0.000 0.454 136 S N 1.861 117.369 115.700 -0.321 0.000 2.383 136 S HA 0.144 4.615 4.470 0.001 0.000 0.227 136 S C 2.625 177.237 174.600 0.020 0.000 1.026 136 S CA 0.877 58.956 58.200 -0.201 0.000 0.981 136 S CB -0.822 62.209 63.200 -0.281 0.000 0.818 136 S HN 0.768 nan 8.310 nan 0.000 0.472 137 A N 1.265 124.140 122.820 0.092 0.000 1.940 137 A HA -0.074 4.246 4.320 0.001 0.000 0.219 137 A C 2.303 179.915 177.584 0.047 0.000 1.176 137 A CA 1.534 53.654 52.037 0.138 0.000 0.631 137 A CB -0.917 18.188 19.000 0.174 0.000 0.814 137 A HN 0.349 nan 8.150 nan 0.000 0.446 138 V N 0.164 120.078 119.914 0.001 0.000 2.287 138 V HA -0.282 3.839 4.120 0.001 0.000 0.248 138 V C 2.538 178.625 176.094 -0.012 0.000 1.053 138 V CA 2.109 64.402 62.300 -0.013 0.000 1.027 138 V CB -0.807 30.994 31.823 -0.037 0.000 0.646 138 V HN 0.593 nan 8.190 nan 0.000 0.447 139 L N -0.960 120.250 121.223 -0.021 0.000 2.156 139 L HA -0.102 4.239 4.340 0.001 0.000 0.208 139 L C 2.390 179.256 176.870 -0.008 0.000 1.095 139 L CA 1.098 55.927 54.840 -0.019 0.000 0.770 139 L CB -0.536 41.505 42.059 -0.031 0.000 0.914 139 L HN 0.295 nan 8.230 nan 0.000 0.439 140 L N -0.075 121.152 121.223 0.008 0.000 2.017 140 L HA -0.207 4.134 4.340 0.001 0.000 0.208 140 L C 2.482 179.351 176.870 -0.001 0.000 1.073 140 L CA 1.432 56.276 54.840 0.005 0.000 0.745 140 L CB -0.447 41.623 42.059 0.018 0.000 0.894 140 L HN 0.199 nan 8.230 nan 0.000 0.432 141 K N -0.395 120.010 120.400 0.010 0.000 2.442 141 K HA -0.119 4.202 4.320 0.001 0.000 0.198 141 K C 2.008 178.609 176.600 0.002 0.000 1.042 141 K CA 0.592 56.885 56.287 0.010 0.000 0.958 141 K CB 0.023 32.534 32.500 0.019 0.000 0.766 141 K HN 0.183 nan 8.250 nan 0.000 0.474 142 R N -0.779 119.719 120.500 -0.003 0.000 2.300 142 R HA -0.015 4.326 4.340 0.001 0.000 0.199 142 R C 0.824 177.119 176.300 -0.008 0.000 0.920 142 R CA 0.686 56.782 56.100 -0.006 0.000 1.046 142 R CB 0.532 30.827 30.300 -0.009 0.000 0.984 142 R HN 0.367 nan 8.270 nan 0.000 0.493 143 G N 0.615 109.408 108.800 -0.012 0.000 2.213 143 G HA2 -0.256 3.705 3.960 0.001 0.000 0.236 143 G HA3 -0.256 3.705 3.960 0.001 0.000 0.236 143 G C -0.081 174.807 174.900 -0.021 0.000 0.991 143 G CA 0.076 45.166 45.100 -0.016 0.000 0.629 143 G HN 0.439 nan 8.290 nan 0.000 0.517 144 D N 0.600 120.988 120.400 -0.021 0.000 2.525 144 D HA 0.090 4.731 4.640 0.001 0.000 0.235 144 D C 0.736 177.014 176.300 -0.037 0.000 1.137 144 D CA 0.322 54.306 54.000 -0.026 0.000 0.868 144 D CB 0.260 41.045 40.800 -0.025 0.000 1.180 144 D HN 0.229 nan 8.370 nan 0.000 0.465 145 N N 1.746 120.421 118.700 -0.042 0.000 2.177 145 N HA 0.106 4.847 4.740 0.001 0.000 0.218 145 N C 0.560 176.029 175.510 -0.068 0.000 1.182 145 N CA -0.302 52.713 53.050 -0.059 0.000 0.882 145 N CB 0.832 39.288 38.487 -0.051 0.000 1.052 145 N HN 0.462 nan 8.380 nan 0.000 0.519 146 G N 0.806 109.573 108.800 -0.055 0.000 2.771 146 G HA2 0.077 4.038 3.960 0.001 0.000 0.242 146 G HA3 0.077 4.038 3.960 0.001 0.000 0.242 146 G C 0.629 175.494 174.900 -0.058 0.000 1.233 146 G CA -0.095 44.974 45.100 -0.052 0.000 0.858 146 G HN 0.242 nan 8.290 nan 0.000 0.591 150 D N 1.779 122.111 120.400 -0.114 0.000 2.144 150 D HA -0.070 4.571 4.640 0.001 0.000 0.199 150 D C 2.362 178.598 176.300 -0.108 0.000 0.984 150 D CA 0.843 54.784 54.000 -0.098 0.000 0.834 150 D CB -0.492 40.314 40.800 0.009 0.000 0.955 150 D HN 0.440 nan 8.370 nan 0.000 0.465 151 L N 0.404 121.580 121.223 -0.078 0.000 2.156 151 L HA -0.002 4.339 4.340 0.001 0.000 0.208 151 L C 2.877 179.779 176.870 0.053 0.000 1.095 151 L CA 0.961 55.773 54.840 -0.046 0.000 0.770 151 L CB -0.451 41.526 42.059 -0.137 0.000 0.914 151 L HN 0.052 nan 8.230 nan 0.000 0.439 152 A N -0.730 122.114 122.820 0.039 0.000 1.898 152 A HA -0.260 4.061 4.320 0.001 0.000 0.216 152 A C 2.496 179.977 177.584 -0.172 0.000 1.181 152 A CA 1.769 53.723 52.037 -0.138 0.000 0.620 152 A CB -1.168 17.448 19.000 -0.640 0.000 0.819 152 A HN 0.569 nan 8.150 nan 0.000 0.442 153 C N -0.476 118.693 119.300 -0.218 0.000 2.453 153 C HA 0.006 4.467 4.460 0.001 0.000 0.277 153 C C 2.532 177.439 174.990 -0.138 0.000 1.262 153 C CA 1.058 59.953 59.018 -0.204 0.000 1.718 153 C CB -1.328 26.255 27.740 -0.262 0.000 2.031 153 C HN 0.583 nan 8.230 nan 0.000 0.480 154 I N 1.468 121.971 120.570 -0.110 0.000 2.361 154 I HA -0.134 4.037 4.170 0.001 0.000 0.251 154 I C 2.822 178.909 176.117 -0.050 0.000 1.133 154 I CA 1.477 62.731 61.300 -0.077 0.000 1.413 154 I CB -0.460 37.501 38.000 -0.066 0.000 1.073 154 I HN 0.462 nan 8.210 nan 0.000 0.424 155 A N 0.608 123.405 122.820 -0.039 0.000 1.872 155 A HA -0.053 4.268 4.320 0.001 0.000 0.214 155 A C 2.495 180.062 177.584 -0.030 0.000 1.187 155 A CA 1.613 53.638 52.037 -0.020 0.000 0.614 155 A CB -0.699 18.317 19.000 0.025 0.000 0.826 155 A HN 0.397 nan 8.150 nan 0.000 0.442 156 A N -1.511 121.279 122.820 -0.050 0.000 2.016 156 A HA 0.123 4.444 4.320 0.001 0.000 0.217 156 A C 0.865 178.416 177.584 -0.054 0.000 1.162 156 A CA 1.006 53.010 52.037 -0.056 0.000 0.662 156 A CB -0.352 18.601 19.000 -0.079 0.000 0.812 156 A HN 0.543 nan 8.150 nan 0.000 0.450 157 E N 0.292 120.454 120.200 -0.063 0.000 2.252 157 E HA -0.160 4.191 4.350 0.001 0.000 0.218 157 E C -1.161 175.398 176.600 -0.068 0.000 1.253 157 E CA 0.952 57.320 56.400 -0.054 0.000 0.705 157 E CB -1.183 28.513 29.700 -0.007 0.000 1.172 157 E HN 0.742 nan 8.360 nan 0.000 0.369 158 D N -0.619 119.715 120.400 -0.110 0.000 2.692 158 D HA 0.223 4.864 4.640 0.001 0.000 0.303 158 D C -0.766 175.407 176.300 -0.211 0.000 1.278 158 D CA -0.796 53.126 54.000 -0.130 0.000 0.852 158 D CB 0.643 41.382 40.800 -0.102 0.000 1.375 158 D HN 0.016 nan 8.370 nan 0.000 0.453 159 L N 1.794 122.863 121.223 -0.258 0.000 2.360 159 L HA 0.417 4.758 4.340 0.001 0.000 0.276 159 L C -0.556 176.144 176.870 -0.284 0.000 1.121 159 L CA -0.095 54.506 54.840 -0.399 0.000 0.845 159 L CB 0.477 42.248 42.059 -0.481 0.000 1.143 159 L HN 0.287 nan 8.230 nan 0.000 0.452 160 V N 3.749 123.491 119.914 -0.286 0.000 2.962 160 V HA 0.555 4.676 4.120 0.001 0.000 0.313 160 V C -0.821 175.197 176.094 -0.127 0.000 1.099 160 V CA -1.049 61.145 62.300 -0.177 0.000 0.971 160 V CB 1.792 33.525 31.823 -0.150 0.000 1.028 160 V HN 0.831 nan 8.190 nan 0.000 0.430 161 L N 4.266 125.455 121.223 -0.057 0.000 2.262 161 L HA 0.586 4.926 4.340 0.001 0.000 0.288 161 L C -1.361 175.542 176.870 0.056 0.000 1.035 161 L CA -0.608 54.227 54.840 -0.008 0.000 0.820 161 L CB 0.850 42.902 42.059 -0.011 0.000 1.204 161 L HN 0.936 nan 8.230 nan 0.000 0.424 162 Y N 4.845 125.103 120.300 -0.069 0.000 2.335 162 Y HA 0.360 4.911 4.550 0.001 0.000 0.338 162 Y C -0.552 175.357 175.900 0.015 0.000 0.977 162 Y CA -0.621 57.449 58.100 -0.050 0.000 1.114 162 Y CB 1.384 39.794 38.460 -0.084 0.000 1.182 162 Y HN 0.642 nan 8.280 nan 0.000 0.463 163 Q N 5.344 124.812 119.800 -0.553 0.000 2.372 163 Q HA 0.427 4.768 4.340 0.001 0.000 0.259 163 Q C -0.526 175.018 176.000 -0.759 0.000 0.993 163 Q CA -0.733 54.783 55.803 -0.478 0.000 0.854 163 Q CB 0.950 29.584 28.738 -0.172 0.000 1.231 163 Q HN 0.871 nan 8.270 nan 0.000 0.462 164 S N 3.669 118.956 115.700 -0.687 0.000 2.589 164 S HA 0.385 4.856 4.470 0.001 0.000 0.265 164 S C -0.148 174.464 174.600 0.019 0.000 1.342 164 S CA -0.455 57.517 58.200 -0.381 0.000 1.005 164 S CB 0.272 63.374 63.200 -0.164 0.000 0.909 164 S HN 0.510 nan 8.310 nan 0.000 0.555 165 F N -1.020 118.996 119.950 0.110 0.000 2.654 165 F HA 0.599 5.127 4.527 0.001 0.000 0.334 165 F C -0.367 175.469 175.800 0.061 0.000 1.078 165 F CA -1.493 56.590 58.000 0.138 0.000 0.986 165 F CB 0.606 39.807 39.000 0.334 0.000 1.362 165 F HN 0.490 nan 8.300 nan 0.000 0.498 166 D N 1.163 121.678 120.400 0.192 0.000 2.352 166 D HA 0.180 4.821 4.640 0.001 0.000 0.245 166 D C 0.696 176.990 176.300 -0.011 0.000 1.224 166 D CA 0.112 54.104 54.000 -0.013 0.000 0.879 166 D CB 0.895 41.666 40.800 -0.048 0.000 1.057 166 D HN 0.630 nan 8.370 nan 0.000 0.491 167 R N 2.097 122.476 120.500 -0.202 0.000 2.115 167 R HA -0.078 4.263 4.340 0.001 0.000 0.226 167 R C 2.124 178.340 176.300 -0.140 0.000 1.100 167 R CA 1.105 57.120 56.100 -0.141 0.000 0.980 167 R CB 0.140 30.298 30.300 -0.237 0.000 0.875 167 R HN 0.526 nan 8.270 nan 0.000 0.445 168 Q N 0.425 120.134 119.800 -0.152 0.000 2.172 168 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 168 Q C 1.926 177.789 176.000 -0.228 0.000 0.964 168 Q CA 1.123 56.837 55.803 -0.149 0.000 0.855 168 Q CB -0.006 28.666 28.738 -0.109 0.000 0.918 168 Q HN 0.254 nan 8.270 nan 0.000 0.444 169 K N 0.746 120.957 120.400 -0.316 0.000 2.057 169 K HA -0.116 4.205 4.320 0.001 0.000 0.206 169 K C 1.880 177.897 176.600 -0.973 0.000 1.050 169 K CA 1.202 57.152 56.287 -0.562 0.000 0.935 169 K CB 0.117 32.289 32.500 -0.547 0.000 0.715 169 K HN 0.018 nan 8.250 nan 0.000 0.439 170 V N 1.364 120.795 119.914 -0.806 0.000 2.453 170 V HA -0.134 3.987 4.120 0.001 0.000 0.247 170 V C 2.486 178.346 176.094 -0.390 0.000 1.048 170 V CA 1.678 63.477 62.300 -0.834 0.000 1.049 170 V CB -0.398 30.879 31.823 -0.910 0.000 0.672 170 V HN 0.491 nan 8.190 nan 0.000 0.457 171 A N 0.315 122.983 122.820 -0.254 0.000 1.902 171 A HA -0.121 4.200 4.320 0.001 0.000 0.217 171 A C 2.461 180.006 177.584 -0.065 0.000 1.181 171 A CA 2.059 54.027 52.037 -0.116 0.000 0.623 171 A CB -0.835 18.113 19.000 -0.087 0.000 0.818 171 A HN 0.546 nan 8.150 nan 0.000 0.443 172 A N -0.992 121.765 122.820 -0.105 0.000 1.892 172 A HA -0.208 4.113 4.320 0.001 0.000 0.218 172 A C 1.981 179.640 177.584 0.124 0.000 1.188 172 A CA 1.731 53.757 52.037 -0.018 0.000 0.631 172 A CB -0.969 17.997 19.000 -0.058 0.000 0.822 172 A HN 0.731 nan 8.150 nan 0.000 0.447 173 W N -0.115 121.144 121.300 -0.069 0.000 2.338 173 W HA -0.094 4.567 4.660 0.001 0.000 0.304 173 W C 2.003 178.502 176.519 -0.034 0.000 1.212 173 W CA 0.817 58.128 57.345 -0.057 0.000 1.264 173 W CB -1.401 28.000 29.460 -0.098 0.000 1.142 173 W HN 0.269 nan 8.180 nan 0.000 0.512 174 L N 0.253 121.594 121.223 0.197 0.000 2.549 174 L HA -0.170 4.171 4.340 0.001 0.000 0.230 174 L C 2.033 178.957 176.870 0.090 0.000 1.162 174 L CA 1.322 56.238 54.840 0.126 0.000 0.834 174 L CB -0.463 41.644 42.059 0.080 0.000 0.947 174 L HN -0.062 nan 8.230 nan 0.000 0.452 175 E N -0.120 120.132 120.200 0.087 0.000 2.447 175 E HA -0.052 4.298 4.350 0.001 0.000 0.204 175 E C 1.309 177.946 176.600 0.061 0.000 0.977 175 E CA 0.312 56.748 56.400 0.061 0.000 0.950 175 E CB 0.437 30.163 29.700 0.044 0.000 0.975 175 E HN 0.463 nan 8.360 nan 0.000 0.496 176 E N -0.159 120.089 120.200 0.080 0.000 2.539 176 E HA 0.192 4.543 4.350 0.001 0.000 0.215 176 E C -0.290 176.335 176.600 0.043 0.000 0.965 176 E CA 0.012 56.449 56.400 0.062 0.000 1.019 176 E CB 0.831 30.577 29.700 0.077 0.000 1.059 176 E HN 0.008 nan 8.360 nan 0.000 0.496 177 E N 2.003 122.233 120.200 0.050 0.000 2.340 177 E HA 0.157 4.507 4.350 0.001 0.000 0.273 177 E C -0.942 175.683 176.600 0.042 0.000 0.891 177 E CA -0.759 55.654 56.400 0.022 0.000 0.757 177 E CB 1.480 31.166 29.700 -0.023 0.000 1.231 177 E HN 0.111 nan 8.360 nan 0.000 0.439 178 N N 2.313 121.031 118.700 0.030 0.000 2.492 178 N HA -0.044 4.697 4.740 0.001 0.000 0.260 178 N C 1.143 176.693 175.510 0.066 0.000 1.215 178 N CA -0.275 52.800 53.050 0.043 0.000 0.923 178 N CB 1.339 39.843 38.487 0.028 0.000 1.092 178 N HN 0.418 nan 8.380 nan 0.000 0.448 179 L N 2.708 123.982 121.223 0.086 0.000 2.095 179 L HA -0.370 3.971 4.340 0.001 0.000 0.229 179 L C 2.378 179.329 176.870 0.135 0.000 1.097 179 L CA 2.759 57.674 54.840 0.124 0.000 0.813 179 L CB -1.238 40.898 42.059 0.128 0.000 0.907 179 L HN 0.813 nan 8.230 nan 0.000 0.445 180 A N -2.318 120.564 122.820 0.103 0.000 1.883 180 A HA -0.258 4.063 4.320 0.001 0.000 0.217 180 A C 2.241 179.870 177.584 0.076 0.000 1.186 180 A CA 2.615 54.707 52.037 0.093 0.000 0.624 180 A CB -1.258 17.773 19.000 0.051 0.000 0.822 180 A HN 0.588 nan 8.150 nan 0.000 0.444 181 T N -0.229 114.353 114.554 0.047 0.000 2.652 181 T HA -0.149 4.201 4.350 0.001 0.000 0.267 181 T C 1.907 176.627 174.700 0.034 0.000 1.039 181 T CA 1.741 63.844 62.100 0.006 0.000 1.153 181 T CB -0.649 68.197 68.868 -0.036 0.000 0.863 181 T HN 0.166 nan 8.240 nan 0.000 0.428 182 V N 1.802 121.778 119.914 0.102 0.000 2.252 182 V HA -0.180 3.941 4.120 0.001 0.000 0.249 182 V C 2.551 178.911 176.094 0.444 0.000 1.056 182 V CA 1.676 64.131 62.300 0.258 0.000 1.022 182 V CB -0.843 31.177 31.823 0.328 0.000 0.641 182 V HN 0.449 nan 8.190 nan 0.000 0.445 183 L N -0.372 121.040 121.223 0.315 0.000 2.187 183 L HA -0.226 4.115 4.340 0.001 0.000 0.213 183 L C 2.515 179.449 176.870 0.107 0.000 1.100 183 L CA 1.601 56.562 54.840 0.201 0.000 0.765 183 L CB -0.612 41.523 42.059 0.128 0.000 0.904 183 L HN 0.470 nan 8.230 nan 0.000 0.437 184 E N -0.370 119.896 120.200 0.110 0.000 2.170 184 E HA -0.018 4.332 4.350 0.001 0.000 0.191 184 E C 0.732 177.365 176.600 0.054 0.000 0.981 184 E CA -0.011 56.419 56.400 0.049 0.000 0.830 184 E CB 0.191 29.904 29.700 0.021 0.000 0.775 184 E HN 0.467 nan 8.360 nan 0.000 0.470 185 R N 1.676 122.237 120.500 0.101 0.000 2.827 185 R HA 0.042 4.383 4.340 0.001 0.000 0.269 185 R C 0.271 176.729 176.300 0.264 0.000 1.048 185 R CA -0.050 56.111 56.100 0.101 0.000 1.173 185 R CB 0.212 30.455 30.300 -0.095 0.000 1.070 185 R HN 0.015 nan 8.270 nan 0.000 0.498 186 D N 0.111 120.647 120.400 0.228 0.000 2.295 186 D HA -0.017 4.624 4.640 0.001 0.000 0.248 186 D C 0.026 176.602 176.300 0.459 0.000 1.154 186 D CA -0.190 53.927 54.000 0.195 0.000 0.857 186 D CB 0.574 41.426 40.800 0.087 0.000 1.117 186 D HN 0.419 nan 8.370 nan 0.000 0.468 187 W N 2.384 123.689 121.300 0.009 0.000 2.658 187 W HA 0.190 4.851 4.660 0.002 0.000 0.263 187 W C 1.794 178.333 176.519 0.032 0.000 1.274 187 W CA 0.502 57.876 57.345 0.049 0.000 1.343 187 W CB -0.180 29.278 29.460 -0.003 0.000 1.106 187 W HN 0.737 nan 8.180 nan 0.000 0.615 188 G N -0.087 108.800 108.800 0.145 0.000 2.130 188 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 188 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 188 G C -0.119 174.897 174.900 0.194 0.000 0.999 188 G CA -0.048 45.130 45.100 0.130 0.000 0.686 188 G HN 0.232 nan 8.290 nan 0.000 0.515 189 F N -0.220 119.826 119.950 0.161 0.000 2.525 189 F HA 0.930 5.457 4.527 0.001 0.000 0.346 189 F C 0.134 175.931 175.800 -0.006 0.000 1.072 189 F CA -1.648 56.428 58.000 0.127 0.000 1.033 189 F CB 1.710 40.883 39.000 0.288 0.000 1.324 189 F HN 0.488 nan 8.300 nan 0.000 0.491 190 S N 0.651 116.546 115.700 0.324 0.000 2.562 190 S HA 0.702 5.173 4.470 0.001 0.000 0.274 190 S C -1.609 173.095 174.600 0.173 0.000 1.160 190 S CA -0.623 57.663 58.200 0.143 0.000 0.933 190 S CB 0.632 63.838 63.200 0.009 0.000 1.100 190 S HN 0.692 nan 8.310 nan 0.000 0.468 191 I N 4.057 124.701 120.570 0.124 0.000 2.478 191 I HA 0.523 4.694 4.170 0.001 0.000 0.287 191 I C -0.516 175.606 176.117 0.008 0.000 1.042 191 I CA -0.459 60.874 61.300 0.054 0.000 1.067 191 I CB 2.146 40.123 38.000 -0.039 0.000 1.233 191 I HN 0.701 nan 8.210 nan 0.000 0.431 192 S N 4.285 119.980 115.700 -0.007 0.000 2.541 192 S HA 0.457 4.928 4.470 0.001 0.000 0.271 192 S C -0.973 173.601 174.600 -0.042 0.000 1.133 192 S CA -0.904 57.282 58.200 -0.024 0.000 0.876 192 S CB 2.106 65.295 63.200 -0.018 0.000 1.105 192 S HN 0.658 nan 8.310 nan 0.000 0.470 193 Q N 0.915 120.686 119.800 -0.048 0.000 2.340 193 Q HA 0.563 4.903 4.340 0.001 0.000 0.249 193 Q C -1.359 174.605 176.000 -0.059 0.000 0.957 193 Q CA -0.521 55.243 55.803 -0.065 0.000 0.882 193 Q CB 0.867 29.570 28.738 -0.058 0.000 1.235 193 Q HN 0.658 nan 8.270 nan 0.000 0.439 194 V N 4.286 124.152 119.914 -0.081 0.000 2.407 194 V HA 0.312 4.433 4.120 0.001 0.000 0.291 194 V C -0.875 175.185 176.094 -0.057 0.000 1.018 194 V CA -0.685 61.578 62.300 -0.062 0.000 0.842 194 V CB 1.634 33.414 31.823 -0.073 0.000 0.996 194 V HN 0.729 nan 8.190 nan 0.000 0.426 195 K N 5.950 126.336 120.400 -0.024 0.000 2.347 195 K HA 0.452 4.773 4.320 0.001 0.000 0.262 195 K C -2.681 173.930 176.600 0.018 0.000 1.052 195 K CA -1.576 54.706 56.287 -0.009 0.000 0.946 195 K CB 1.471 33.968 32.500 -0.005 0.000 1.220 195 K HN 0.390 nan 8.250 nan 0.000 0.450 196 P HA -0.018 nan 4.420 nan 0.000 0.271 196 P C 0.679 178.018 177.300 0.065 0.000 1.218 196 P CA -0.084 63.061 63.100 0.076 0.000 0.780 196 P CB 0.909 32.682 31.700 0.123 0.000 0.901 197 T N -0.406 114.189 114.554 0.069 0.000 3.015 197 T HA 0.156 4.507 4.350 0.001 0.000 0.250 197 T C 0.762 175.503 174.700 0.069 0.000 1.057 197 T CA 0.025 62.159 62.100 0.057 0.000 1.066 197 T CB -0.228 68.666 68.868 0.044 0.000 0.959 197 T HN 0.159 nan 8.240 nan 0.000 0.488 198 L N 1.533 122.813 121.223 0.096 0.000 2.418 198 L HA 0.437 4.778 4.340 0.001 0.000 0.265 198 L C -0.337 176.607 176.870 0.124 0.000 1.143 198 L CA -0.662 54.249 54.840 0.117 0.000 0.809 198 L CB 1.256 43.413 42.059 0.164 0.000 1.124 198 L HN 0.236 nan 8.230 nan 0.000 0.456 199 E N 2.558 122.826 120.200 0.113 0.000 2.197 199 E HA 0.395 4.746 4.350 0.001 0.000 0.281 199 E C -1.012 175.633 176.600 0.074 0.000 0.995 199 E CA -0.549 55.900 56.400 0.082 0.000 0.808 199 E CB 1.358 31.092 29.700 0.057 0.000 1.093 199 E HN 0.649 nan 8.360 nan 0.000 0.394 200 C N 0.232 119.533 119.300 0.002 0.000 3.321 200 C HA 0.493 4.954 4.460 0.001 0.000 0.329 200 C C -1.037 173.873 174.990 -0.134 0.000 1.394 200 C CA -1.181 57.743 59.018 -0.157 0.000 1.291 200 C CB 1.400 28.874 27.740 -0.443 0.000 1.606 200 C HN 0.558 nan 8.230 nan 0.000 0.463 201 D N 0.898 121.172 120.400 -0.210 0.000 2.177 201 D HA 0.506 5.147 4.640 0.001 0.000 0.247 201 D C -1.256 174.995 176.300 -0.081 0.000 1.063 201 D CA 0.241 54.162 54.000 -0.131 0.000 0.867 201 D CB 1.655 42.355 40.800 -0.168 0.000 1.168 201 D HN 0.570 nan 8.370 nan 0.000 0.445 202 F N 3.739 123.600 119.950 -0.148 0.000 2.426 202 F HA 0.436 4.964 4.527 0.001 0.000 0.348 202 F C -1.408 174.345 175.800 -0.078 0.000 1.124 202 F CA -0.782 57.164 58.000 -0.091 0.000 1.008 202 F CB 0.516 39.569 39.000 0.087 0.000 1.139 202 F HN 0.134 nan 8.300 nan 0.000 0.452 203 L N 6.433 127.324 121.223 -0.554 0.000 2.354 203 L HA 0.751 5.092 4.340 0.001 0.000 0.269 203 L C -1.142 175.485 176.870 -0.404 0.000 1.005 203 L CA -1.397 53.164 54.840 -0.466 0.000 0.819 203 L CB 2.048 43.946 42.059 -0.268 0.000 1.311 203 L HN 0.290 nan 8.230 nan 0.000 0.423 204 V N 0.796 120.610 119.914 -0.167 0.000 2.444 204 V HA 0.608 4.729 4.120 0.001 0.000 0.294 204 V C 0.241 176.374 176.094 0.066 0.000 1.022 204 V CA -0.449 61.826 62.300 -0.041 0.000 0.850 204 V CB 1.705 33.498 31.823 -0.049 0.000 0.992 204 V HN 0.894 nan 8.190 nan 0.000 0.426 205 G N 3.296 112.011 108.800 -0.142 0.000 2.422 205 G HA2 0.472 4.432 3.960 0.001 0.000 0.317 205 G HA3 0.472 4.432 3.960 0.001 0.000 0.317 205 G C -1.508 173.266 174.900 -0.210 0.000 1.210 205 G CA -0.482 44.346 45.100 -0.454 0.000 0.930 205 G HN 0.650 nan 8.290 nan 0.000 0.468 206 W N 3.519 124.656 121.300 -0.271 0.000 2.390 206 W HA 0.461 5.121 4.660 0.001 0.000 0.312 206 W C 1.255 177.676 176.519 -0.164 0.000 1.123 206 W CA -0.785 56.453 57.345 -0.178 0.000 1.202 206 W CB 1.606 30.981 29.460 -0.142 0.000 1.251 206 W HN 0.539 nan 8.180 nan 0.000 0.511 207 T N 1.256 115.447 114.554 -0.605 0.000 3.107 207 T HA 0.095 4.446 4.350 0.001 0.000 0.249 207 T C 0.659 174.824 174.700 -0.891 0.000 1.096 207 T CA 0.076 61.812 62.100 -0.606 0.000 1.012 207 T CB -0.325 68.321 68.868 -0.370 0.000 0.977 207 T HN 0.601 nan 8.240 nan 0.000 0.527 208 K N 0.527 119.789 120.400 -1.896 0.000 3.069 208 K HA -0.180 4.141 4.320 0.001 0.000 0.267 208 K C -0.174 176.020 176.600 -0.678 0.000 1.082 208 K CA 0.786 56.008 56.287 -1.775 0.000 0.782 208 K CB -1.400 30.492 32.500 -1.013 0.000 1.230 208 K HN 0.735 nan 8.250 nan 0.000 0.488 209 E N 0.311 120.239 120.200 -0.454 0.000 2.288 209 E HA 0.354 4.705 4.350 0.001 0.000 0.268 209 E C -0.574 176.025 176.600 -0.002 0.000 0.885 209 E CA -0.854 55.447 56.400 -0.164 0.000 0.767 209 E CB 2.003 31.608 29.700 -0.158 0.000 1.220 209 E HN 0.020 nan 8.360 nan 0.000 0.427 210 V N 2.599 122.526 119.914 0.023 0.000 2.637 210 V HA 0.228 4.349 4.120 0.001 0.000 0.296 210 V C 0.760 176.878 176.094 0.041 0.000 1.046 210 V CA 0.061 62.396 62.300 0.059 0.000 1.066 210 V CB 0.842 32.689 31.823 0.041 0.000 0.968 210 V HN 0.821 nan 8.190 nan 0.000 0.483 211 A N 4.818 127.673 122.820 0.059 0.000 2.346 211 A HA 0.449 4.770 4.320 0.001 0.000 0.255 211 A C 0.295 177.897 177.584 0.031 0.000 1.113 211 A CA -0.359 51.703 52.037 0.042 0.000 0.798 211 A CB 0.084 19.114 19.000 0.050 0.000 1.073 211 A HN 0.690 nan 8.150 nan 0.000 0.502 212 V N 1.587 121.518 119.914 0.030 0.000 2.694 212 V HA 0.114 4.235 4.120 0.001 0.000 0.306 212 V C 1.417 177.534 176.094 0.038 0.000 1.054 212 V CA 0.583 62.903 62.300 0.034 0.000 1.161 212 V CB 0.131 31.982 31.823 0.047 0.000 0.916 212 V HN 1.195 nan 8.190 nan 0.000 0.490 213 S N 4.351 120.076 115.700 0.041 0.000 2.463 213 S HA 0.051 4.521 4.470 0.001 0.000 0.241 213 S C 1.512 176.142 174.600 0.050 0.000 1.299 213 S CA 0.260 58.486 58.200 0.044 0.000 0.979 213 S CB 0.086 63.315 63.200 0.049 0.000 0.950 213 S HN 0.997 nan 8.310 nan 0.000 0.516 214 S N -0.443 115.292 115.700 0.058 0.000 2.412 214 S HA 0.056 4.526 4.470 0.001 0.000 0.223 214 S C 1.133 175.767 174.600 0.056 0.000 1.048 214 S CA 0.125 58.355 58.200 0.049 0.000 0.954 214 S CB -1.150 62.075 63.200 0.043 0.000 0.840 214 S HN 0.823 nan 8.310 nan 0.000 0.503 218 Q N 0.299 120.053 119.800 -0.077 0.000 2.124 218 Q HA -0.295 4.046 4.340 0.001 0.000 0.202 218 Q C 1.972 177.883 176.000 -0.149 0.000 0.977 218 Q CA 2.300 58.035 55.803 -0.113 0.000 0.850 218 Q CB -0.079 28.562 28.738 -0.162 0.000 0.901 218 Q HN 0.601 nan 8.270 nan 0.000 0.429 219 Q N 0.588 120.265 119.800 -0.204 0.000 2.291 219 Q HA -0.055 4.285 4.340 0.001 0.000 0.205 219 Q C 1.464 177.374 176.000 -0.149 0.000 0.970 219 Q CA 1.158 56.857 55.803 -0.172 0.000 0.876 219 Q CB 0.091 28.737 28.738 -0.154 0.000 0.935 219 Q HN 0.450 nan 8.270 nan 0.000 0.455 220 I N 0.068 120.539 120.570 -0.164 0.000 2.339 220 I HA -0.186 3.985 4.170 0.001 0.000 0.245 220 I C 1.995 177.937 176.117 -0.292 0.000 1.096 220 I CA 1.230 62.368 61.300 -0.269 0.000 1.408 220 I CB -0.275 37.504 38.000 -0.368 0.000 1.092 220 I HN 0.214 nan 8.210 nan 0.000 0.423 221 K N 0.951 121.262 120.400 -0.148 0.000 2.439 221 K HA -0.088 4.233 4.320 0.001 0.000 0.197 221 K C 1.533 178.094 176.600 -0.065 0.000 1.041 221 K CA 0.887 57.142 56.287 -0.053 0.000 0.970 221 K CB -0.150 32.399 32.500 0.082 0.000 0.773 221 K HN 0.374 nan 8.250 nan 0.000 0.479 222 Q N 0.382 120.128 119.800 -0.091 0.000 2.444 222 Q HA 0.090 4.431 4.340 0.001 0.000 0.206 222 Q C 0.476 176.423 176.000 -0.088 0.000 0.948 222 Q CA 0.207 55.965 55.803 -0.074 0.000 0.946 222 Q CB 0.223 28.915 28.738 -0.077 0.000 1.027 222 Q HN 0.398 nan 8.270 nan 0.000 0.513 223 N N 0.054 118.672 118.700 -0.137 0.000 2.236 223 N HA 0.151 4.892 4.740 0.001 0.000 0.196 223 N C 0.129 175.538 175.510 -0.168 0.000 1.114 223 N CA 0.136 53.093 53.050 -0.154 0.000 0.859 223 N CB 0.829 39.191 38.487 -0.208 0.000 0.982 223 N HN 0.198 nan 8.380 nan 0.000 0.493 224 I N 2.139 122.633 120.570 -0.126 0.000 2.779 224 I HA 0.031 4.202 4.170 0.001 0.000 0.285 224 I C 0.551 176.702 176.117 0.057 0.000 1.134 224 I CA -0.022 61.262 61.300 -0.026 0.000 1.398 224 I CB 0.459 38.518 38.000 0.099 0.000 1.404 224 I HN 0.163 nan 8.210 nan 0.000 0.587 225 N N 3.199 121.993 118.700 0.156 0.000 3.116 225 N HA 0.080 4.820 4.740 0.001 0.000 0.244 225 N C -0.222 175.375 175.510 0.146 0.000 1.485 225 N CA -0.680 52.439 53.050 0.114 0.000 0.884 225 N CB 1.181 39.711 38.487 0.072 0.000 1.415 225 N HN 0.342 nan 8.380 nan 0.000 0.524 226 Q N 0.484 120.336 119.800 0.087 0.000 2.135 226 Q HA -0.029 4.312 4.340 0.001 0.000 0.204 226 Q C 1.264 177.305 176.000 0.068 0.000 0.981 226 Q CA 1.521 57.363 55.803 0.064 0.000 0.856 226 Q CB -0.614 28.147 28.738 0.039 0.000 0.902 226 Q HN 0.548 nan 8.270 nan 0.000 0.425 227 N N -0.093 118.658 118.700 0.085 0.000 2.069 227 N HA -0.164 4.577 4.740 0.001 0.000 0.191 227 N C 1.647 177.230 175.510 0.121 0.000 1.031 227 N CA 1.109 54.210 53.050 0.086 0.000 0.852 227 N CB -0.418 38.120 38.487 0.086 0.000 1.018 227 N HN 0.211 nan 8.380 nan 0.000 0.423 228 F N 2.083 122.043 119.950 0.016 0.000 2.134 228 F HA -0.042 4.486 4.527 0.002 0.000 0.299 228 F C 2.204 178.025 175.800 0.034 0.000 1.097 228 F CA 0.948 58.962 58.000 0.024 0.000 1.264 228 F CB -0.490 38.521 39.000 0.018 0.000 1.001 228 F HN -0.064 nan 8.300 nan 0.000 0.479 229 L N -0.503 120.650 121.223 -0.117 0.000 1.994 229 L HA -0.239 4.102 4.340 0.001 0.000 0.208 229 L C 2.395 179.160 176.870 -0.175 0.000 1.071 229 L CA 1.944 56.656 54.840 -0.213 0.000 0.745 229 L CB -1.409 40.629 42.059 -0.036 0.000 0.892 229 L HN 0.113 nan 8.230 nan 0.000 0.431 230 T N -0.652 113.853 114.554 -0.080 0.000 2.684 230 T HA -0.186 4.165 4.350 0.001 0.000 0.267 230 T C 2.133 176.790 174.700 -0.072 0.000 1.036 230 T CA 1.784 63.851 62.100 -0.055 0.000 1.148 230 T CB -0.193 68.664 68.868 -0.018 0.000 0.863 230 T HN 0.290 nan 8.240 nan 0.000 0.436 231 S N 1.065 116.717 115.700 -0.080 0.000 2.356 231 S HA -0.116 4.355 4.470 0.001 0.000 0.223 231 S C 2.378 176.911 174.600 -0.111 0.000 1.032 231 S CA 1.219 59.380 58.200 -0.065 0.000 1.005 231 S CB -0.551 62.637 63.200 -0.020 0.000 0.867 231 S HN 0.492 nan 8.310 nan 0.000 0.449 232 S N 1.309 116.856 115.700 -0.254 0.000 2.348 232 S HA -0.157 4.314 4.470 0.001 0.000 0.221 232 S C 1.924 176.449 174.600 -0.126 0.000 1.033 232 S CA 1.683 59.725 58.200 -0.263 0.000 1.010 232 S CB -0.328 62.537 63.200 -0.559 0.000 0.891 232 S HN 0.481 nan 8.310 nan 0.000 0.442 233 K N 0.568 120.896 120.400 -0.121 0.000 2.074 233 K HA -0.142 4.178 4.320 0.001 0.000 0.209 233 K C 2.066 178.647 176.600 -0.031 0.000 1.048 233 K CA 1.877 58.127 56.287 -0.061 0.000 0.926 233 K CB -0.158 32.308 32.500 -0.057 0.000 0.713 233 K HN 0.500 nan 8.250 nan 0.000 0.444 234 E N -0.809 119.373 120.200 -0.031 0.000 2.107 234 E HA -0.115 4.236 4.350 0.001 0.000 0.191 234 E C 1.923 178.525 176.600 0.004 0.000 0.982 234 E CA 1.508 57.902 56.400 -0.011 0.000 0.809 234 E CB 0.043 29.737 29.700 -0.010 0.000 0.756 234 E HN 0.330 nan 8.360 nan 0.000 0.459 235 T N 0.915 115.472 114.554 0.004 0.000 2.746 235 T HA -0.118 4.233 4.350 0.001 0.000 0.267 235 T C 2.110 176.838 174.700 0.047 0.000 1.039 235 T CA 0.946 63.064 62.100 0.029 0.000 1.142 235 T CB -0.142 68.748 68.868 0.036 0.000 0.866 235 T HN -0.027 nan 8.240 nan 0.000 0.444 236 V N 1.193 121.133 119.914 0.043 0.000 2.307 236 V HA -0.139 3.982 4.120 0.001 0.000 0.245 236 V C 2.673 178.798 176.094 0.051 0.000 1.045 236 V CA 1.272 63.610 62.300 0.063 0.000 1.024 236 V CB -0.728 31.128 31.823 0.055 0.000 0.651 236 V HN 0.306 nan 8.190 nan 0.000 0.449 237 V N 0.125 120.057 119.914 0.030 0.000 2.332 237 V HA -0.257 3.864 4.120 0.001 0.000 0.248 237 V C 2.557 178.669 176.094 0.030 0.000 1.055 237 V CA 2.440 64.754 62.300 0.023 0.000 1.038 237 V CB -0.745 31.085 31.823 0.011 0.000 0.651 237 V HN 0.573 nan 8.190 nan 0.000 0.450 238 S N 0.031 115.750 115.700 0.031 0.000 2.368 238 S HA -0.146 4.325 4.470 0.001 0.000 0.224 238 S C 1.877 176.505 174.600 0.047 0.000 1.029 238 S CA 1.499 59.719 58.200 0.033 0.000 0.988 238 S CB -0.423 62.794 63.200 0.028 0.000 0.838 238 S HN 0.433 nan 8.310 nan 0.000 0.462 239 L N 2.409 123.671 121.223 0.065 0.000 2.017 239 L HA -0.044 4.296 4.340 0.001 0.000 0.208 239 L C 2.203 179.133 176.870 0.100 0.000 1.073 239 L CA 1.620 56.516 54.840 0.094 0.000 0.745 239 L CB -1.045 41.089 42.059 0.125 0.000 0.894 239 L HN 0.139 nan 8.230 nan 0.000 0.432 240 V N 0.107 120.072 119.914 0.084 0.000 2.252 240 V HA -0.335 3.786 4.120 0.001 0.000 0.249 240 V C 2.578 178.706 176.094 0.057 0.000 1.056 240 V CA 2.234 64.576 62.300 0.069 0.000 1.022 240 V CB -0.759 31.090 31.823 0.042 0.000 0.641 240 V HN 0.523 nan 8.190 nan 0.000 0.445 241 E N 0.146 120.372 120.200 0.044 0.000 2.110 241 E HA -0.205 4.146 4.350 0.001 0.000 0.193 241 E C 2.293 178.917 176.600 0.039 0.000 0.988 241 E CA 1.279 57.700 56.400 0.034 0.000 0.804 241 E CB -0.342 29.372 29.700 0.024 0.000 0.745 241 E HN 0.615 nan 8.360 nan 0.000 0.458 242 A N 0.948 123.796 122.820 0.047 0.000 1.972 242 A HA -0.134 4.187 4.320 0.001 0.000 0.219 242 A C 2.128 179.751 177.584 0.065 0.000 1.169 242 A CA 0.928 52.991 52.037 0.044 0.000 0.635 242 A CB -0.402 18.624 19.000 0.043 0.000 0.810 242 A HN 0.120 nan 8.150 nan 0.000 0.446 243 L N -0.908 120.370 121.223 0.091 0.000 2.023 243 L HA -0.137 4.204 4.340 0.001 0.000 0.205 243 L C 2.564 179.485 176.870 0.084 0.000 1.073 243 L CA 1.450 56.361 54.840 0.117 0.000 0.745 243 L CB -0.528 41.622 42.059 0.151 0.000 0.900 243 L HN 0.438 nan 8.230 nan 0.000 0.435 244 E N -0.287 119.949 120.200 0.060 0.000 2.204 244 E HA -0.252 4.099 4.350 0.001 0.000 0.195 244 E C 2.060 178.682 176.600 0.037 0.000 0.990 244 E CA 0.948 57.373 56.400 0.042 0.000 0.821 244 E CB -0.036 29.681 29.700 0.028 0.000 0.750 244 E HN 0.569 nan 8.360 nan 0.000 0.477 245 Q N -0.581 119.240 119.800 0.036 0.000 2.398 245 Q HA 0.058 4.399 4.340 0.001 0.000 0.204 245 Q C 0.877 176.895 176.000 0.029 0.000 0.932 245 Q CA 0.453 56.272 55.803 0.026 0.000 0.916 245 Q CB 0.716 29.465 28.738 0.019 0.000 1.024 245 Q HN 0.364 nan 8.270 nan 0.000 0.504 246 G N 2.093 110.919 108.800 0.044 0.000 2.212 246 G HA2 -0.273 3.688 3.960 0.001 0.000 0.255 246 G HA3 -0.273 3.688 3.960 0.001 0.000 0.255 246 G C -0.448 174.464 174.900 0.019 0.000 1.062 246 G CA -0.028 45.103 45.100 0.052 0.000 0.815 246 G HN 0.180 nan 8.290 nan 0.000 0.497 247 K N 1.103 121.502 120.400 -0.003 0.000 2.290 247 K HA 0.403 4.724 4.320 0.001 0.000 0.250 247 K C 1.820 178.336 176.600 -0.140 0.000 1.092 247 K CA 0.247 56.500 56.287 -0.056 0.000 1.006 247 K CB 0.871 33.348 32.500 -0.039 0.000 1.549 247 K HN 0.427 nan 8.250 nan 0.000 0.436 248 S N 2.412 117.951 115.700 -0.267 0.000 2.381 248 S HA -0.302 4.169 4.470 0.001 0.000 0.230 248 S C 1.455 175.715 174.600 -0.568 0.000 1.052 248 S CA 1.613 59.383 58.200 -0.717 0.000 1.068 248 S CB -0.155 62.473 63.200 -0.954 0.000 0.918 248 S HN 0.621 nan 8.310 nan 0.000 0.448 249 E N 1.050 121.054 120.200 -0.325 0.000 2.077 249 E HA -0.142 4.209 4.350 0.001 0.000 0.193 249 E C 2.167 178.689 176.600 -0.130 0.000 0.989 249 E CA 1.309 57.587 56.400 -0.204 0.000 0.800 249 E CB -0.225 29.396 29.700 -0.131 0.000 0.746 249 E HN 0.481 nan 8.360 nan 0.000 0.452 250 K N 1.484 121.822 120.400 -0.102 0.000 2.148 250 K HA -0.047 4.274 4.320 0.001 0.000 0.204 250 K C 1.822 178.406 176.600 -0.027 0.000 1.050 250 K CA 0.789 57.047 56.287 -0.048 0.000 0.942 250 K CB -0.201 32.281 32.500 -0.030 0.000 0.724 250 K HN 0.091 nan 8.250 nan 0.000 0.446 251 I N 0.126 120.671 120.570 -0.041 0.000 2.252 251 I HA -0.235 3.936 4.170 0.001 0.000 0.245 251 I C 1.973 178.114 176.117 0.040 0.000 1.102 251 I CA 1.001 62.318 61.300 0.028 0.000 1.385 251 I CB -0.162 37.891 38.000 0.088 0.000 1.064 251 I HN 0.095 nan 8.210 nan 0.000 0.414 252 I N 0.518 121.081 120.570 -0.013 0.000 2.226 252 I HA -0.292 3.879 4.170 0.001 0.000 0.245 252 I C 2.439 178.571 176.117 0.026 0.000 1.100 252 I CA 1.497 62.813 61.300 0.026 0.000 1.374 252 I CB -0.455 37.534 38.000 -0.018 0.000 1.057 252 I HN 0.275 nan 8.210 nan 0.000 0.413 253 E N 0.415 120.617 120.200 0.004 0.000 2.038 253 E HA -0.258 4.093 4.350 0.001 0.000 0.195 253 E C 2.258 178.878 176.600 0.033 0.000 1.000 253 E CA 1.179 57.587 56.400 0.013 0.000 0.803 253 E CB -0.040 29.661 29.700 0.001 0.000 0.750 253 E HN 0.442 nan 8.360 nan 0.000 0.448 254 Q N 0.098 119.922 119.800 0.040 0.000 2.167 254 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 254 Q C 2.361 178.407 176.000 0.077 0.000 0.970 254 Q CA 0.806 56.644 55.803 0.057 0.000 0.855 254 Q CB -0.290 28.485 28.738 0.063 0.000 0.911 254 Q HN 0.217 nan 8.270 nan 0.000 0.438 255 V N 1.090 121.052 119.914 0.080 0.000 2.379 255 V HA -0.208 3.913 4.120 0.001 0.000 0.245 255 V C 2.153 178.304 176.094 0.094 0.000 1.044 255 V CA 1.610 63.965 62.300 0.092 0.000 1.036 255 V CB -0.460 31.410 31.823 0.079 0.000 0.664 255 V HN 0.344 nan 8.190 nan 0.000 0.453 256 E N 0.103 120.347 120.200 0.073 0.000 2.051 256 E HA -0.189 4.162 4.350 0.001 0.000 0.192 256 E C 2.269 178.909 176.600 0.066 0.000 0.991 256 E CA 1.696 58.132 56.400 0.060 0.000 0.799 256 E CB -0.224 29.500 29.700 0.039 0.000 0.748 256 E HN 0.448 nan 8.360 nan 0.000 0.449 257 V N 1.356 121.308 119.914 0.064 0.000 2.332 257 V HA -0.300 3.820 4.120 0.001 0.000 0.248 257 V C 2.332 178.484 176.094 0.096 0.000 1.055 257 V CA 1.860 64.201 62.300 0.067 0.000 1.038 257 V CB -0.825 31.031 31.823 0.055 0.000 0.651 257 V HN 0.329 nan 8.190 nan 0.000 0.450 258 A N -0.581 122.306 122.820 0.111 0.000 1.883 258 A HA -0.257 4.064 4.320 0.001 0.000 0.217 258 A C 2.571 180.269 177.584 0.190 0.000 1.186 258 A CA 2.356 54.482 52.037 0.148 0.000 0.624 258 A CB -0.866 18.227 19.000 0.155 0.000 0.822 258 A HN 0.481 nan 8.150 nan 0.000 0.444 259 S N -0.532 115.274 115.700 0.177 0.000 2.356 259 S HA -0.192 4.278 4.470 0.001 0.000 0.223 259 S C 2.039 176.740 174.600 0.168 0.000 1.032 259 S CA 1.871 60.200 58.200 0.216 0.000 1.005 259 S CB -0.312 62.985 63.200 0.162 0.000 0.867 259 S HN 0.604 nan 8.310 nan 0.000 0.449 260 K N 0.576 121.035 120.400 0.099 0.000 2.057 260 K HA -0.012 4.309 4.320 0.001 0.000 0.207 260 K C 2.095 178.766 176.600 0.119 0.000 1.049 260 K CA 1.374 57.703 56.287 0.069 0.000 0.931 260 K CB -0.370 32.158 32.500 0.047 0.000 0.714 260 K HN 0.359 nan 8.250 nan 0.000 0.440 261 L N 0.892 122.220 121.223 0.175 0.000 2.079 261 L HA -0.215 4.126 4.340 0.001 0.000 0.210 261 L C 2.262 179.307 176.870 0.291 0.000 1.081 261 L CA 1.129 56.134 54.840 0.275 0.000 0.752 261 L CB -0.356 41.901 42.059 0.328 0.000 0.896 261 L HN 0.214 nan 8.230 nan 0.000 0.433 262 L N -0.856 120.531 121.223 0.274 0.000 2.109 262 L HA -0.176 4.165 4.340 0.001 0.000 0.207 262 L C 2.442 179.385 176.870 0.121 0.000 1.086 262 L CA 1.089 56.053 54.840 0.207 0.000 0.760 262 L CB -0.383 41.850 42.059 0.290 0.000 0.910 262 L HN 0.285 nan 8.230 nan 0.000 0.437 263 E N 0.127 120.421 120.200 0.157 0.000 2.047 263 E HA -0.155 4.195 4.350 0.001 0.000 0.191 263 E C 2.226 178.835 176.600 0.015 0.000 0.987 263 E CA 1.073 57.530 56.400 0.095 0.000 0.799 263 E CB -0.339 29.370 29.700 0.015 0.000 0.752 263 E HN 0.505 nan 8.360 nan 0.000 0.449 264 G N 1.286 110.093 108.800 0.013 0.000 2.450 264 G HA2 -0.257 3.704 3.960 0.001 0.000 0.220 264 G HA3 -0.257 3.704 3.960 0.001 0.000 0.220 264 G C 1.533 176.377 174.900 -0.094 0.000 1.130 264 G CA 0.558 45.647 45.100 -0.018 0.000 0.760 264 G HN 0.114 nan 8.290 nan 0.000 0.557 265 L N -0.116 120.997 121.223 -0.184 0.000 2.056 265 L HA 0.292 4.633 4.340 0.001 0.000 0.207 265 L C 0.950 177.656 176.870 -0.273 0.000 1.078 265 L CA 1.682 56.302 54.840 -0.367 0.000 0.749 265 L CB -0.009 41.643 42.059 -0.679 0.000 0.901 265 L HN 0.228 nan 8.230 nan 0.000 0.433 266 S N -3.609 111.976 115.700 -0.192 0.000 2.558 266 S HA 0.257 4.728 4.470 0.001 0.000 0.277 266 S C 0.481 175.045 174.600 -0.059 0.000 1.143 266 S CA -0.043 58.071 58.200 -0.143 0.000 0.865 266 S CB 1.032 64.107 63.200 -0.207 0.000 1.102 266 S HN 0.134 nan 8.310 nan 0.000 0.454 267 T N 2.364 116.897 114.554 -0.034 0.000 3.023 267 T HA -0.001 4.350 4.350 0.001 0.000 0.266 267 T C 0.919 175.631 174.700 0.020 0.000 1.093 267 T CA 1.052 63.158 62.100 0.011 0.000 1.129 267 T CB -0.351 68.519 68.868 0.002 0.000 0.899 267 T HN 0.611 nan 8.240 nan 0.000 0.491 268 D N 1.435 121.825 120.400 -0.016 0.000 2.182 268 D HA -0.031 4.610 4.640 0.001 0.000 0.201 268 D C 1.934 178.223 176.300 -0.020 0.000 0.986 268 D CA 0.665 54.655 54.000 -0.017 0.000 0.847 268 D CB -0.262 40.518 40.800 -0.033 0.000 0.942 268 D HN 0.401 nan 8.370 nan 0.000 0.467 269 I N -0.527 120.024 120.570 -0.032 0.000 2.142 269 I HA -0.255 3.916 4.170 0.001 0.000 0.240 269 I C 0.484 176.510 176.117 -0.152 0.000 1.078 269 I CA 0.957 62.210 61.300 -0.078 0.000 1.343 269 I CB -0.228 37.730 38.000 -0.071 0.000 1.046 269 I HN -0.059 nan 8.210 nan 0.000 0.405 270 Y N 2.044 122.341 120.300 -0.005 0.000 2.477 270 Y HA 0.136 4.687 4.550 0.001 0.000 0.349 270 Y C 1.083 176.974 175.900 -0.015 0.000 0.977 270 Y CA -0.805 57.292 58.100 -0.004 0.000 1.214 270 Y CB 0.519 38.980 38.460 0.000 0.000 1.124 270 Y HN 0.083 nan 8.280 nan 0.000 0.521 271 T N 0.838 115.429 114.554 0.062 0.000 2.788 271 T HA 0.196 4.547 4.350 0.001 0.000 0.280 271 T C -1.776 172.954 174.700 0.049 0.000 0.984 271 T CA -1.841 60.277 62.100 0.030 0.000 0.972 271 T CB 1.225 70.080 68.868 -0.022 0.000 1.039 271 T HN 0.253 nan 8.240 nan 0.000 0.530 272 P HA -0.057 nan 4.420 nan 0.000 0.215 272 P C 1.614 178.915 177.300 0.002 0.000 1.153 272 P CA 0.414 63.521 63.100 0.011 0.000 0.853 272 P CB -0.048 31.648 31.700 -0.007 0.000 0.788 273 L N -1.406 119.799 121.223 -0.031 0.000 2.156 273 L HA -0.052 4.289 4.340 0.001 0.000 0.208 273 L C 2.088 178.923 176.870 -0.058 0.000 1.095 273 L CA 1.542 56.343 54.840 -0.065 0.000 0.770 273 L CB -1.146 40.841 42.059 -0.120 0.000 0.914 273 L HN -0.106 nan 8.230 nan 0.000 0.439 274 L N -1.270 119.943 121.223 -0.017 0.000 2.109 274 L HA -0.151 4.189 4.340 0.001 0.000 0.207 274 L C 2.707 179.681 176.870 0.174 0.000 1.086 274 L CA 0.876 55.735 54.840 0.032 0.000 0.760 274 L CB -0.409 41.651 42.059 0.002 0.000 0.910 274 L HN 0.194 nan 8.230 nan 0.000 0.437 275 R N -0.180 120.436 120.500 0.193 0.000 2.094 275 R HA -0.234 4.107 4.340 0.001 0.000 0.239 275 R C 2.366 178.707 176.300 0.069 0.000 1.137 275 R CA 1.903 58.076 56.100 0.122 0.000 0.943 275 R CB -0.287 30.047 30.300 0.056 0.000 0.850 275 R HN 0.465 nan 8.270 nan 0.000 0.433 276 Q N 0.334 120.161 119.800 0.044 0.000 2.096 276 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 276 Q C 2.299 178.344 176.000 0.075 0.000 0.982 276 Q CA 1.435 57.263 55.803 0.041 0.000 0.850 276 Q CB -0.224 28.520 28.738 0.011 0.000 0.901 276 Q HN 0.388 nan 8.270 nan 0.000 0.422 277 L N 1.018 122.252 121.223 0.018 0.000 2.042 277 L HA -0.248 4.093 4.340 0.001 0.000 0.210 277 L C 2.518 179.541 176.870 0.255 0.000 1.076 277 L CA 1.567 56.404 54.840 -0.005 0.000 0.749 277 L CB -0.185 41.719 42.059 -0.258 0.000 0.893 277 L HN 0.131 nan 8.230 nan 0.000 0.432 278 K N -0.182 120.331 120.400 0.189 0.000 2.062 278 K HA -0.197 4.124 4.320 0.001 0.000 0.205 278 K C 1.857 178.541 176.600 0.140 0.000 1.051 278 K CA 1.648 58.048 56.287 0.189 0.000 0.941 278 K CB -0.072 32.514 32.500 0.145 0.000 0.719 278 K HN 0.453 nan 8.250 nan 0.000 0.440 279 E N 0.096 120.357 120.200 0.101 0.000 2.150 279 E HA -0.141 4.209 4.350 0.001 0.000 0.193 279 E C 1.783 178.440 176.600 0.095 0.000 0.985 279 E CA 0.792 57.234 56.400 0.070 0.000 0.814 279 E CB -0.061 29.666 29.700 0.045 0.000 0.752 279 E HN 0.408 nan 8.360 nan 0.000 0.466 280 A N 0.833 123.749 122.820 0.160 0.000 2.131 280 A HA -0.151 4.170 4.320 0.001 0.000 0.220 280 A C 2.129 179.760 177.584 0.080 0.000 1.158 280 A CA 1.319 53.451 52.037 0.158 0.000 0.665 280 A CB -0.337 18.860 19.000 0.329 0.000 0.795 280 A HN 0.158 nan 8.150 nan 0.000 0.460 281 S N -0.882 114.874 115.700 0.094 0.000 2.593 281 S HA 0.068 4.538 4.470 0.001 0.000 0.217 281 S C 0.712 175.330 174.600 0.030 0.000 0.966 281 S CA -0.235 57.990 58.200 0.043 0.000 0.914 281 S CB -0.379 62.868 63.200 0.079 0.000 0.776 281 S HN 0.683 nan 8.310 nan 0.000 0.523 282 Q N 1.534 121.353 119.800 0.032 0.000 2.286 282 Q HA 0.114 4.455 4.340 0.001 0.000 0.267 282 Q C -0.346 175.660 176.000 0.010 0.000 1.028 282 Q CA 0.295 56.110 55.803 0.020 0.000 0.901 282 Q CB 0.409 29.158 28.738 0.019 0.000 1.183 282 Q HN 0.346 nan 8.270 nan 0.000 0.392 283 D N 1.379 121.784 120.400 0.008 0.000 3.051 283 D HA -0.178 4.463 4.640 0.001 0.000 0.218 283 D C -0.734 175.566 176.300 0.001 0.000 1.129 283 D CA 0.778 54.780 54.000 0.003 0.000 0.868 283 D CB -1.201 39.600 40.800 0.001 0.000 1.100 283 D HN 0.393 nan 8.370 nan 0.000 0.429 284 L N -0.289 120.937 121.223 0.005 0.000 2.301 284 L HA 0.403 4.744 4.340 0.001 0.000 0.264 284 L C 0.815 177.702 176.870 0.029 0.000 1.016 284 L CA -0.906 53.935 54.840 0.003 0.000 0.821 284 L CB 1.508 43.555 42.059 -0.020 0.000 1.346 284 L HN -0.270 nan 8.230 nan 0.000 0.429 285 Q N 1.626 121.453 119.800 0.045 0.000 3.181 285 Q HA 0.590 4.931 4.340 0.001 0.000 0.293 285 Q C -0.939 175.190 176.000 0.214 0.000 1.406 285 Q CA -0.090 55.776 55.803 0.105 0.000 1.026 285 Q CB 0.172 28.971 28.738 0.101 0.000 1.630 285 Q HN 0.604 nan 8.270 nan 0.000 0.553 286 A N 0.237 123.162 122.820 0.176 0.000 2.566 286 A HA 0.766 5.087 4.320 0.001 0.000 0.290 286 A C -1.841 175.827 177.584 0.140 0.000 1.071 286 A CA -0.478 51.665 52.037 0.177 0.000 0.658 286 A CB 1.474 20.470 19.000 -0.005 0.000 1.285 286 A HN 0.346 nan 8.150 nan 0.000 0.427 287 V N -0.162 119.828 119.914 0.128 0.000 2.808 287 V HA 0.826 4.947 4.120 0.001 0.000 0.308 287 V C -0.258 175.888 176.094 0.087 0.000 1.099 287 V CA 0.337 62.701 62.300 0.107 0.000 0.920 287 V CB 1.550 33.450 31.823 0.129 0.000 1.014 287 V HN 2.247 nan 8.190 nan 0.000 0.425 288 A N 5.919 128.812 122.820 0.121 0.000 2.384 288 A HA 1.015 5.336 4.320 0.001 0.000 0.312 288 A C -0.735 176.961 177.584 0.187 0.000 1.113 288 A CA -0.620 51.527 52.037 0.184 0.000 0.779 288 A CB 2.022 21.196 19.000 0.290 0.000 1.307 288 A HN 1.016 nan 8.150 nan 0.000 0.436 289 K N 0.063 120.591 120.400 0.214 0.000 2.642 289 K HA 0.469 4.789 4.320 0.001 0.000 0.290 289 K C -0.716 176.014 176.600 0.217 0.000 1.006 289 K CA -0.320 56.122 56.287 0.258 0.000 0.869 289 K CB 1.512 34.138 32.500 0.210 0.000 1.499 289 K HN 0.871 nan 8.250 nan 0.000 0.403 290 S N 0.280 116.092 115.700 0.187 0.000 2.614 290 S HA 0.338 4.809 4.470 0.001 0.000 0.265 290 S C -0.757 173.876 174.600 0.055 0.000 1.303 290 S CA -0.139 58.030 58.200 -0.052 0.000 1.000 290 S CB 0.867 63.761 63.200 -0.510 0.000 0.935 290 S HN 0.514 nan 8.310 nan 0.000 0.551 291 S N 1.614 117.347 115.700 0.054 0.000 2.672 291 S HA 0.671 5.142 4.470 0.001 0.000 0.291 291 S C 0.028 174.688 174.600 0.100 0.000 1.145 291 S CA 0.467 58.754 58.200 0.145 0.000 1.013 291 S CB 0.101 63.434 63.200 0.220 0.000 1.017 291 S HN 1.852 nan 8.310 nan 0.000 0.487 292 G N 3.404 112.242 108.800 0.063 0.000 2.545 292 G HA2 0.062 4.023 3.960 0.001 0.000 0.216 292 G HA3 0.062 4.023 3.960 0.001 0.000 0.216 292 G C 0.917 175.745 174.900 -0.120 0.000 1.314 292 G CA -0.114 44.936 45.100 -0.083 0.000 0.906 292 G HN 1.684 nan 8.290 nan 0.000 0.563 293 A N -0.477 122.260 122.820 -0.138 0.000 1.986 293 A HA 0.455 4.776 4.320 0.001 0.000 0.220 293 A C 2.756 180.402 177.584 0.103 0.000 1.171 293 A CA 2.806 54.815 52.037 -0.047 0.000 0.640 293 A CB -1.032 17.949 19.000 -0.032 0.000 0.811 293 A HN 3.001 nan 8.150 nan 0.000 0.451 294 G N -3.582 105.228 108.800 0.016 0.000 2.725 294 G HA2 0.343 4.303 3.960 0.001 0.000 0.220 294 G HA3 0.343 4.303 3.960 0.001 0.000 0.220 294 G C 1.113 175.997 174.900 -0.027 0.000 1.357 294 G CA 0.610 45.684 45.100 -0.044 0.000 0.866 294 G HN 2.154 nan 8.290 nan 0.000 0.548 295 G N -2.074 106.689 108.800 -0.062 0.000 2.199 295 G HA2 0.484 4.445 3.960 0.001 0.000 0.254 295 G HA3 0.484 4.445 3.960 0.001 0.000 0.254 295 G C 1.550 176.429 174.900 -0.035 0.000 0.982 295 G CA 0.930 46.010 45.100 -0.033 0.000 0.632 295 G HN 3.145 nan 8.290 nan 0.000 0.529 296 G N -1.911 106.863 108.800 -0.044 0.000 2.351 296 G HA2 0.541 4.502 3.960 0.001 0.000 0.279 296 G HA3 0.541 4.502 3.960 0.001 0.000 0.279 296 G C -0.235 174.663 174.900 -0.004 0.000 1.297 296 G CA 0.729 45.802 45.100 -0.045 0.000 0.886 296 G HN 1.199 nan 8.290 nan 0.000 0.493 297 D N -1.769 118.655 120.400 0.041 0.000 4.235 297 D HA -0.188 4.453 4.640 0.001 0.000 0.139 297 D C 0.470 176.895 176.300 0.208 0.000 0.834 297 D CA 1.505 55.645 54.000 0.233 0.000 1.081 297 D CB -1.290 39.650 40.800 0.232 0.000 0.567 297 D HN 0.931 nan 8.370 nan 0.000 0.575 298 C N 1.013 120.433 119.300 0.200 0.000 2.365 298 C HA 0.768 5.229 4.460 0.001 0.000 0.349 298 C C 0.921 175.933 174.990 0.037 0.000 1.191 298 C CA 0.277 59.371 59.018 0.127 0.000 2.114 298 C CB 0.951 28.787 27.740 0.159 0.000 2.367 298 C HN 0.604 nan 8.230 nan 0.000 0.530 299 G N 1.118 109.900 108.800 -0.029 0.000 2.519 299 G HA2 0.779 4.740 3.960 0.001 0.000 0.307 299 G HA3 0.779 4.740 3.960 0.001 0.000 0.307 299 G C -1.009 173.929 174.900 0.062 0.000 1.266 299 G CA -0.518 44.575 45.100 -0.012 0.000 0.970 299 G HN 0.905 nan 8.290 nan 0.000 0.481 300 I N -1.227 119.441 120.570 0.164 0.000 2.693 300 I HA 0.940 5.110 4.170 0.001 0.000 0.303 300 I C -0.214 176.041 176.117 0.231 0.000 1.025 300 I CA -1.379 60.054 61.300 0.223 0.000 1.086 300 I CB 2.505 40.680 38.000 0.293 0.000 1.268 300 I HN 0.687 nan 8.210 nan 0.000 0.440 301 A N 5.438 128.367 122.820 0.182 0.000 2.520 301 A HA 0.805 5.126 4.320 0.001 0.000 0.298 301 A C -1.365 176.201 177.584 -0.031 0.000 1.051 301 A CA -0.573 51.510 52.037 0.077 0.000 0.690 301 A CB 1.763 20.789 19.000 0.044 0.000 1.281 301 A HN 0.750 nan 8.150 nan 0.000 0.402 302 L N 1.803 122.953 121.223 -0.121 0.000 2.343 302 L HA 0.602 4.942 4.340 0.001 0.000 0.278 302 L C 0.189 176.786 176.870 -0.455 0.000 0.996 302 L CA -0.455 54.209 54.840 -0.294 0.000 0.831 302 L CB 1.935 43.806 42.059 -0.315 0.000 1.232 302 L HN 0.674 nan 8.230 nan 0.000 0.413 303 S N 2.029 117.403 115.700 -0.544 0.000 2.472 303 S HA 0.591 5.061 4.470 0.001 0.000 0.303 303 S C -0.141 174.068 174.600 -0.652 0.000 1.099 303 S CA -0.437 57.498 58.200 -0.442 0.000 1.077 303 S CB 0.703 63.740 63.200 -0.272 0.000 1.031 303 S HN 0.411 nan 8.310 nan 0.000 0.487 304 F N 3.105 123.033 119.950 -0.037 0.000 2.684 304 F HA 0.380 4.908 4.527 0.001 0.000 0.298 304 F C 0.389 176.175 175.800 -0.023 0.000 1.120 304 F CA -0.590 57.397 58.000 -0.022 0.000 1.332 304 F CB 0.391 39.382 39.000 -0.015 0.000 0.986 304 F HN 0.569 nan 8.300 nan 0.000 0.524 305 D N -1.293 119.140 120.400 0.055 0.000 2.687 305 D HA 0.132 4.773 4.640 0.001 0.000 0.213 305 D C 0.489 176.777 176.300 -0.020 0.000 1.218 305 D CA -0.293 53.724 54.000 0.028 0.000 0.768 305 D CB 0.938 41.766 40.800 0.045 0.000 1.855 305 D HN -0.020 nan 8.370 nan 0.000 0.508 306 A N 1.884 124.688 122.820 -0.025 0.000 1.985 306 A HA -0.356 3.965 4.320 0.001 0.000 0.223 306 A C 2.039 179.594 177.584 -0.048 0.000 1.189 306 A CA 2.714 54.726 52.037 -0.042 0.000 0.658 306 A CB -0.576 18.406 19.000 -0.030 0.000 0.820 306 A HN 0.599 nan 8.150 nan 0.000 0.464 307 Q N -0.293 119.487 119.800 -0.034 0.000 2.049 307 Q HA -0.053 4.288 4.340 0.001 0.000 0.198 307 Q C 2.304 178.272 176.000 -0.054 0.000 0.971 307 Q CA 2.048 57.828 55.803 -0.037 0.000 0.833 307 Q CB -0.419 28.306 28.738 -0.022 0.000 0.896 307 Q HN 0.581 nan 8.270 nan 0.000 0.434 308 S N -0.459 115.211 115.700 -0.049 0.000 2.368 308 S HA -0.151 4.320 4.470 0.001 0.000 0.225 308 S C 1.921 176.447 174.600 -0.124 0.000 1.030 308 S CA 1.578 59.738 58.200 -0.066 0.000 0.999 308 S CB -0.635 62.546 63.200 -0.030 0.000 0.844 308 S HN 0.518 nan 8.310 nan 0.000 0.459 309 T N 1.756 116.232 114.554 -0.131 0.000 2.720 309 T HA -0.129 4.222 4.350 0.001 0.000 0.268 309 T C 1.831 176.419 174.700 -0.186 0.000 1.037 309 T CA 1.419 63.409 62.100 -0.183 0.000 1.144 309 T CB -0.186 68.589 68.868 -0.155 0.000 0.864 309 T HN 0.391 nan 8.240 nan 0.000 0.444 310 K N 0.299 120.622 120.400 -0.129 0.000 2.025 310 K HA -0.096 4.225 4.320 0.001 0.000 0.207 310 K C 2.333 178.863 176.600 -0.115 0.000 1.049 310 K CA 1.430 57.652 56.287 -0.109 0.000 0.933 310 K CB -0.172 32.284 32.500 -0.072 0.000 0.714 310 K HN 0.230 nan 8.250 nan 0.000 0.438 311 T N 1.911 116.399 114.554 -0.110 0.000 2.867 311 T HA -0.096 4.255 4.350 0.001 0.000 0.268 311 T C 1.719 176.327 174.700 -0.154 0.000 1.057 311 T CA 0.790 62.830 62.100 -0.100 0.000 1.136 311 T CB -0.049 68.774 68.868 -0.075 0.000 0.874 311 T HN 0.167 nan 8.240 nan 0.000 0.466 312 L N 0.444 121.516 121.223 -0.251 0.000 2.017 312 L HA -0.116 4.225 4.340 0.001 0.000 0.208 312 L C 2.539 179.084 176.870 -0.541 0.000 1.073 312 L CA 1.591 56.154 54.840 -0.461 0.000 0.745 312 L CB -0.247 41.438 42.059 -0.622 0.000 0.894 312 L HN 0.239 nan 8.230 nan 0.000 0.432 313 K N -0.480 119.691 120.400 -0.382 0.000 2.097 313 K HA -0.149 4.172 4.320 0.001 0.000 0.206 313 K C 1.833 178.403 176.600 -0.050 0.000 1.049 313 K CA 1.298 57.459 56.287 -0.209 0.000 0.933 313 K CB -0.114 32.296 32.500 -0.150 0.000 0.717 313 K HN 0.330 nan 8.250 nan 0.000 0.442 314 N N 0.913 119.576 118.700 -0.062 0.000 2.106 314 N HA -0.101 4.640 4.740 0.001 0.000 0.188 314 N C 1.733 177.263 175.510 0.034 0.000 1.029 314 N CA 1.150 54.195 53.050 -0.008 0.000 0.848 314 N CB -0.101 38.373 38.487 -0.022 0.000 1.007 314 N HN 0.177 nan 8.380 nan 0.000 0.423 315 R N -0.270 120.242 120.500 0.019 0.000 2.083 315 R HA -0.125 4.216 4.340 0.001 0.000 0.237 315 R C 2.104 178.534 176.300 0.216 0.000 1.137 315 R CA 1.183 57.333 56.100 0.084 0.000 0.951 315 R CB -0.282 30.054 30.300 0.060 0.000 0.851 315 R HN 0.303 nan 8.270 nan 0.000 0.434 316 W N 0.692 121.983 121.300 -0.015 0.000 2.338 316 W HA -0.080 4.581 4.660 0.002 0.000 0.304 316 W C 2.502 179.013 176.519 -0.013 0.000 1.212 316 W CA 0.928 58.264 57.345 -0.015 0.000 1.264 316 W CB -1.018 28.430 29.460 -0.020 0.000 1.142 316 W HN 0.201 nan 8.180 nan 0.000 0.512 317 A N 0.133 123.090 122.820 0.229 0.000 1.902 317 A HA -0.208 4.113 4.320 0.001 0.000 0.217 317 A C 1.795 179.429 177.584 0.083 0.000 1.181 317 A CA 2.101 54.213 52.037 0.125 0.000 0.623 317 A CB -0.839 18.215 19.000 0.090 0.000 0.818 317 A HN 0.165 nan 8.150 nan 0.000 0.443 318 D N 0.038 120.487 120.400 0.081 0.000 2.178 318 D HA -0.084 4.557 4.640 0.001 0.000 0.201 318 D C 1.589 177.916 176.300 0.044 0.000 0.980 318 D CA 0.940 54.972 54.000 0.054 0.000 0.842 318 D CB -0.266 40.564 40.800 0.049 0.000 0.948 318 D HN 0.475 nan 8.370 nan 0.000 0.472 319 L N -0.379 120.879 121.223 0.058 0.000 2.599 319 L HA 0.171 4.511 4.340 0.001 0.000 0.230 319 L C 1.354 178.214 176.870 -0.017 0.000 1.141 319 L CA 0.267 55.121 54.840 0.023 0.000 0.877 319 L CB -0.175 41.904 42.059 0.033 0.000 1.009 319 L HN 0.059 nan 8.230 nan 0.000 0.447 320 G N 1.018 109.815 108.800 -0.006 0.000 2.160 320 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 320 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 320 G C 0.086 174.941 174.900 -0.077 0.000 1.022 320 G CA -0.191 44.890 45.100 -0.033 0.000 0.741 320 G HN 0.312 nan 8.290 nan 0.000 0.508 321 I N 0.774 121.300 120.570 -0.073 0.000 2.315 321 I HA 0.308 4.479 4.170 0.001 0.000 0.291 321 I C 0.597 176.692 176.117 -0.037 0.000 1.006 321 I CA -0.581 60.622 61.300 -0.161 0.000 1.265 321 I CB 1.443 39.221 38.000 -0.370 0.000 1.387 321 I HN 0.288 nan 8.210 nan 0.000 0.475 322 E N 6.595 126.796 120.200 0.001 0.000 2.229 322 E HA 0.189 4.540 4.350 0.001 0.000 0.283 322 E C -0.926 175.740 176.600 0.111 0.000 1.030 322 E CA -0.897 55.571 56.400 0.113 0.000 0.836 322 E CB 1.260 31.104 29.700 0.241 0.000 1.068 322 E HN 0.402 nan 8.360 nan 0.000 0.401 323 L N 6.522 127.824 121.223 0.130 0.000 2.407 323 L HA 0.110 4.450 4.340 0.001 0.000 0.282 323 L C 0.106 177.000 176.870 0.039 0.000 1.110 323 L CA 0.451 55.372 54.840 0.135 0.000 0.863 323 L CB 0.323 42.465 42.059 0.138 0.000 1.207 323 L HN 0.845 nan 8.230 nan 0.000 0.454 324 L N 5.268 126.483 121.223 -0.012 0.000 2.249 324 L HA 0.115 4.456 4.340 0.001 0.000 0.207 324 L C -0.310 176.560 176.870 -0.000 0.000 1.090 324 L CA 0.339 55.099 54.840 -0.133 0.000 0.802 324 L CB -0.135 41.737 42.059 -0.311 0.000 0.947 324 L HN 0.619 nan 8.230 nan 0.000 0.453 325 Y N -0.271 119.948 120.300 -0.135 0.000 2.558 325 Y HA 0.432 4.983 4.550 0.001 0.000 0.333 325 Y C -1.295 174.521 175.900 -0.140 0.000 1.125 325 Y CA -1.280 56.747 58.100 -0.121 0.000 1.039 325 Y CB 1.355 39.744 38.460 -0.119 0.000 1.331 325 Y HN -0.108 nan 8.280 nan 0.000 0.456 326 Q N 4.243 123.527 119.800 -0.860 0.000 2.271 326 Q HA 0.433 4.774 4.340 0.001 0.000 0.268 326 Q C -1.945 173.572 176.000 -0.804 0.000 1.021 326 Q CA -0.639 54.768 55.803 -0.660 0.000 0.802 326 Q CB 1.961 30.502 28.738 -0.329 0.000 1.282 326 Q HN 0.790 nan 8.270 nan 0.000 0.431 327 E N 3.033 122.935 120.200 -0.496 0.000 2.308 327 E HA 0.409 4.760 4.350 0.001 0.000 0.275 327 E C -1.500 175.103 176.600 0.005 0.000 0.890 327 E CA -0.862 55.422 56.400 -0.192 0.000 0.754 327 E CB 1.541 31.277 29.700 0.060 0.000 1.207 327 E HN 0.411 nan 8.360 nan 0.000 0.426 328 R N 4.792 125.298 120.500 0.011 0.000 2.196 328 R HA 0.370 4.711 4.340 0.001 0.000 0.340 328 R C -0.571 175.769 176.300 0.066 0.000 1.043 328 R CA -0.081 56.033 56.100 0.024 0.000 0.883 328 R CB -0.105 30.198 30.300 0.005 0.000 1.078 328 R HN 0.491 nan 8.270 nan 0.000 0.462 1001 H N 0.000 119.083 119.070 0.021 0.000 2.539 1001 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1001 H CA 0.000 56.062 56.048 0.024 0.000 1.023 1001 H CB 0.000 29.773 29.762 0.018 0.000 1.292 1001 H HN 0.000 nan 8.280 nan 0.000 0.496