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 2wj8_1_N DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEELEAIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.634 122.857 121.223 0.000 0.000 2.551 3 L HA -0.060 4.280 4.340 -0.000 0.000 0.228 3 L C 2.478 179.348 176.870 0.000 0.000 1.153 3 L CA 2.102 56.942 54.840 0.001 0.000 0.851 3 L CB 0.016 42.075 42.059 0.000 0.000 0.959 3 L HN 0.931 nan 8.230 nan 0.000 0.451 4 S N -1.682 114.018 115.700 -0.001 0.000 2.436 4 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 4 S C 1.855 176.455 174.600 -0.000 0.000 1.014 4 S CA 0.386 58.585 58.200 -0.002 0.000 0.950 4 S CB -0.235 62.963 63.200 -0.003 0.000 0.784 4 S HN 0.397 nan 8.310 nan 0.000 0.504 5 K N 1.057 121.457 120.400 0.001 0.000 2.296 5 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 5 K C 0.737 177.340 176.600 0.004 0.000 1.048 5 K CA 0.478 56.767 56.287 0.002 0.000 0.966 5 K CB -0.317 32.184 32.500 0.002 0.000 0.754 5 K HN 0.346 nan 8.250 nan 0.000 0.466 6 V N 4.538 124.455 119.914 0.004 0.000 2.266 6 V HA 0.005 4.125 4.120 -0.000 0.000 0.240 6 V C -0.247 175.853 176.094 0.009 0.000 1.225 6 V CA 0.194 62.498 62.300 0.007 0.000 1.237 6 V CB -1.011 30.817 31.823 0.007 0.000 1.343 6 V HN 0.183 nan 8.190 nan 0.000 0.496 7 K N 5.022 125.427 120.400 0.009 0.000 2.533 7 K HA 0.652 4.972 4.320 -0.000 0.000 0.272 7 K C -2.214 174.393 176.600 0.011 0.000 0.985 7 K CA -1.158 55.136 56.287 0.011 0.000 0.876 7 K CB 2.439 34.944 32.500 0.008 0.000 1.452 7 K HN 0.332 nan 8.250 nan 0.000 0.439 8 L N 1.695 122.926 121.223 0.014 0.000 2.639 8 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 8 L C -1.627 175.251 176.870 0.014 0.000 0.948 8 L CA -0.322 54.525 54.840 0.012 0.000 0.912 8 L CB 1.826 43.892 42.059 0.012 0.000 1.294 8 L HN 0.843 nan 8.230 nan 0.000 0.412 9 N N 3.055 121.760 118.700 0.008 0.000 2.968 9 N HA 0.086 4.826 4.740 -0.000 0.000 0.271 9 N C 0.416 175.919 175.510 -0.011 0.000 1.174 9 N CA 0.057 53.110 53.050 0.005 0.000 1.096 9 N CB 0.377 38.867 38.487 0.004 0.000 1.403 9 N HN 0.546 nan 8.380 nan 0.000 0.522 10 D N 0.433 120.830 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 10 D C 1.174 177.436 176.300 -0.063 0.000 0.990 10 D CA 1.401 55.387 54.000 -0.023 0.000 0.839 10 D CB 0.182 40.977 40.800 -0.007 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.152 115.664 114.554 -0.070 0.000 2.708 11 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 11 T C 2.141 176.649 174.700 -0.320 0.000 1.037 11 T CA 0.623 62.616 62.100 -0.177 0.000 1.146 11 T CB -0.387 68.416 68.868 -0.108 0.000 0.865 11 T HN 0.102 nan 8.240 nan 0.000 0.435 12 L N 1.182 122.289 121.223 -0.193 0.000 2.056 12 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 12 L C 2.211 179.016 176.870 -0.107 0.000 1.078 12 L CA 1.370 56.119 54.840 -0.150 0.000 0.749 12 L CB -0.390 41.646 42.059 -0.037 0.000 0.901 12 L HN 0.097 nan 8.230 nan 0.000 0.433 13 N N 0.102 118.757 118.700 -0.076 0.000 2.188 13 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 13 N C 1.731 177.207 175.510 -0.057 0.000 1.018 13 N CA 1.268 54.289 53.050 -0.048 0.000 0.858 13 N CB -0.162 38.306 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.579 120.928 120.400 -0.086 0.000 2.057 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 14 K C 1.551 178.108 176.600 -0.072 0.000 1.049 14 K CA 1.418 57.659 56.287 -0.077 0.000 0.931 14 K CB -0.153 32.292 32.500 -0.092 0.000 0.714 14 K HN 0.208 nan 8.250 nan 0.000 0.440 15 D N 0.621 120.946 120.400 -0.125 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.110 178.420 176.300 0.016 0.000 0.987 15 D CA 1.099 55.072 54.000 -0.046 0.000 0.829 15 D CB 0.063 40.800 40.800 -0.104 0.000 0.961 15 D HN 0.071 nan 8.370 nan 0.000 0.460 16 Q N 0.035 119.832 119.800 -0.004 0.000 2.096 16 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 16 Q C 2.321 178.324 176.000 0.005 0.000 0.982 16 Q CA 1.200 57.009 55.803 0.011 0.000 0.850 16 Q CB -0.426 28.313 28.738 0.001 0.000 0.901 16 Q HN 0.480 nan 8.270 nan 0.000 0.422 17 L N 0.515 121.735 121.223 -0.006 0.000 2.046 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 L C 2.289 179.158 176.870 -0.001 0.000 1.077 17 L CA 1.516 56.352 54.840 -0.006 0.000 0.747 17 L CB -0.359 41.694 42.059 -0.009 0.000 0.896 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 L N -1.518 119.708 121.223 0.005 0.000 2.179 18 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 18 L C 2.353 179.234 176.870 0.019 0.000 1.096 18 L CA 0.952 55.798 54.840 0.011 0.000 0.779 18 L CB -0.611 41.457 42.059 0.014 0.000 0.922 18 L HN 0.191 nan 8.230 nan 0.000 0.443 19 S N -0.259 115.460 115.700 0.032 0.000 2.428 19 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 19 S C 1.519 176.127 174.600 0.013 0.000 1.014 19 S CA 1.157 59.380 58.200 0.038 0.000 0.957 19 S CB -0.087 63.150 63.200 0.062 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.902 116.601 115.700 -0.002 0.000 2.481 20 S HA 0.351 4.821 4.470 -0.000 0.000 0.243 20 S C 0.021 174.588 174.600 -0.054 0.000 1.152 20 S CA -0.622 57.563 58.200 -0.024 0.000 1.168 20 S CB 0.270 63.457 63.200 -0.021 0.000 0.835 20 S HN 0.111 nan 8.310 nan 0.000 0.474 21 S N 1.041 116.709 115.700 -0.053 0.000 2.531 21 S HA 0.280 4.750 4.470 -0.000 0.000 0.279 21 S C 0.881 175.375 174.600 -0.177 0.000 1.305 21 S CA -0.534 57.616 58.200 -0.083 0.000 1.058 21 S CB 0.524 63.707 63.200 -0.028 0.000 0.899 21 S HN 0.598 nan 8.310 nan 0.000 0.493 22 K N 3.514 123.685 120.400 -0.383 0.000 2.365 22 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 22 K C -0.528 175.657 176.600 -0.692 0.000 1.042 22 K CA 0.863 56.765 56.287 -0.641 0.000 0.987 22 K CB 0.028 31.936 32.500 -0.986 0.000 0.779 22 K HN 0.583 nan 8.250 nan 0.000 0.484 23 Y N -0.234 120.064 120.300 -0.003 0.000 2.562 23 Y HA 0.483 5.033 4.550 -0.000 0.000 0.343 23 Y C 0.166 176.061 175.900 -0.007 0.000 1.025 23 Y CA -1.667 56.430 58.100 -0.004 0.000 1.082 23 Y CB 1.644 40.101 38.460 -0.006 0.000 1.264 23 Y HN -0.170 nan 8.280 nan 0.000 0.478 24 T N -0.387 114.259 114.554 0.154 0.000 2.893 24 T HA 0.763 5.113 4.350 -0.000 0.000 0.293 24 T C -0.886 173.846 174.700 0.054 0.000 1.027 24 T CA -0.789 61.354 62.100 0.072 0.000 0.988 24 T CB 1.291 70.184 68.868 0.041 0.000 1.043 24 T HN 0.639 nan 8.240 nan 0.000 0.461 25 I N -0.318 120.264 120.570 0.020 0.000 2.525 25 I HA 0.727 4.897 4.170 -0.000 0.000 0.301 25 I C -0.525 175.585 176.117 -0.012 0.000 0.992 25 I CA -0.879 60.421 61.300 0.000 0.000 1.162 25 I CB 1.610 39.599 38.000 -0.018 0.000 1.332 25 I HN 0.673 nan 8.210 nan 0.000 0.458 26 Q N 4.549 124.356 119.800 0.012 0.000 2.292 26 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 26 Q C -1.252 174.771 176.000 0.039 0.000 1.024 26 Q CA -0.727 55.114 55.803 0.065 0.000 0.768 26 Q CB 2.412 31.304 28.738 0.256 0.000 1.250 26 Q HN 0.625 nan 8.270 nan 0.000 0.447 27 R N 0.849 121.337 120.500 -0.019 0.000 2.428 27 R HA 0.462 4.802 4.340 -0.000 0.000 0.294 27 R C -0.484 175.900 176.300 0.138 0.000 1.000 27 R CA -0.484 55.621 56.100 0.008 0.000 0.960 27 R CB 1.381 31.629 30.300 -0.086 0.000 1.076 27 R HN 0.405 nan 8.270 nan 0.000 0.475 28 S N 1.278 117.033 115.700 0.091 0.000 2.439 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 28 S C 1.211 175.872 174.600 0.102 0.000 1.170 28 S CA -0.568 57.683 58.200 0.084 0.000 1.054 28 S CB 1.268 64.473 63.200 0.009 0.000 0.956 28 S HN 0.709 nan 8.310 nan 0.000 0.490 29 T N 1.137 115.724 114.554 0.055 0.000 2.951 29 T HA 0.319 4.669 4.350 -0.000 0.000 0.268 29 T C 1.209 175.867 174.700 -0.071 0.000 1.073 29 T CA 0.621 62.644 62.100 -0.129 0.000 1.134 29 T CB -0.222 68.378 68.868 -0.447 0.000 0.884 29 T HN 0.903 nan 8.240 nan 0.000 0.479 30 G N 0.648 109.435 108.800 -0.021 0.000 2.249 30 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.089 30 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.089 30 G C -0.495 174.405 174.900 -0.001 0.000 1.206 30 G CA 0.255 45.356 45.100 0.003 0.000 1.190 30 G HN 0.154 nan 8.290 nan 0.000 0.454 31 D N 0.084 120.486 120.400 0.003 0.000 2.468 31 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 31 D C 0.798 177.097 176.300 -0.002 0.000 0.994 31 D CA 1.575 55.578 54.000 0.004 0.000 0.932 31 D CB 0.590 41.395 40.800 0.009 0.000 1.078 31 D HN 0.355 nan 8.370 nan 0.000 0.473 32 S N -0.890 114.807 115.700 -0.006 0.000 2.533 32 S HA 0.563 5.033 4.470 -0.000 0.000 0.271 32 S C -1.259 173.335 174.600 -0.011 0.000 1.143 32 S CA -0.619 57.577 58.200 -0.008 0.000 0.891 32 S CB 1.404 64.603 63.200 -0.001 0.000 1.105 32 S HN -0.012 nan 8.310 nan 0.000 0.468 33 I N 2.346 122.911 120.570 -0.008 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.077 175.065 176.117 0.041 0.000 1.010 33 I CA -0.759 60.556 61.300 0.026 0.000 1.098 33 I CB 1.905 39.910 38.000 0.010 0.000 1.266 33 I HN 0.566 nan 8.210 nan 0.000 0.434 34 D N 3.958 124.395 120.400 0.061 0.000 2.371 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 34 D C 0.019 176.331 176.300 0.020 0.000 1.193 34 D CA 0.147 54.162 54.000 0.025 0.000 0.881 34 D CB 0.698 41.505 40.800 0.012 0.000 1.143 34 D HN 0.495 nan 8.370 nan 0.000 0.473 35 T N 0.205 114.753 114.554 -0.011 0.000 3.253 35 T HA 0.388 4.738 4.350 -0.000 0.000 0.391 35 T C -2.652 172.003 174.700 -0.074 0.000 1.527 35 T CA -2.237 59.843 62.100 -0.035 0.000 1.268 35 T CB 0.770 69.620 68.868 -0.030 0.000 1.126 35 T HN 0.063 nan 8.240 nan 0.000 0.620 36 P HA 0.327 nan 4.420 nan 0.000 0.279 36 P C -0.312 176.880 177.300 -0.179 0.000 1.239 36 P CA -0.362 62.672 63.100 -0.110 0.000 0.789 36 P CB 0.922 32.566 31.700 -0.093 0.000 0.933 37 N N 0.884 119.475 118.700 -0.181 0.000 2.491 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 37 N C 1.048 176.420 175.510 -0.230 0.000 1.236 37 N CA -0.516 52.353 53.050 -0.302 0.000 0.982 37 N CB 0.081 38.451 38.487 -0.195 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.583 119.696 120.300 -0.036 0.000 2.241 38 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 38 Y C 1.946 177.837 175.900 -0.015 0.000 1.166 38 Y CA 1.368 59.447 58.100 -0.035 0.000 1.203 38 Y CB -0.617 37.826 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.426 120.051 120.400 0.128 0.000 2.178 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 39 D C 1.830 178.168 176.300 0.063 0.000 0.980 39 D CA 1.250 55.299 54.000 0.082 0.000 0.842 39 D CB -0.804 40.029 40.800 0.054 0.000 0.948 39 D HN 0.305 nan 8.370 nan 0.000 0.472 40 V N 0.206 120.142 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.559 178.710 176.094 0.094 0.000 1.203 40 V CA 0.473 62.795 62.300 0.038 0.000 1.133 40 V CB -0.191 31.616 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.533 120.381 119.800 0.081 0.000 2.077 41 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 41 Q C 2.226 178.357 176.000 0.217 0.000 0.989 41 Q CA 2.188 58.053 55.803 0.103 0.000 0.853 41 Q CB -0.015 28.749 28.738 0.044 0.000 0.907 41 Q HN 0.535 nan 8.270 nan 0.000 0.418 42 K N -0.741 119.764 120.400 0.175 0.000 2.097 42 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 42 K C 2.256 178.948 176.600 0.152 0.000 1.049 42 K CA 1.337 57.719 56.287 0.159 0.000 0.933 42 K CB -0.223 32.346 32.500 0.114 0.000 0.717 42 K HN 0.340 nan 8.250 nan 0.000 0.442 43 H N 0.549 119.666 119.070 0.079 0.000 2.389 43 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 43 H C 1.839 177.202 175.328 0.058 0.000 1.081 43 H CA 1.605 57.689 56.048 0.060 0.000 1.345 43 H CB 0.118 29.906 29.762 0.043 0.000 1.393 43 H HN 0.157 nan 8.280 nan 0.000 0.520 44 I N 0.578 121.298 120.570 0.250 0.000 2.315 44 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 44 I C 2.444 178.592 176.117 0.052 0.000 1.117 44 I CA 1.295 62.709 61.300 0.190 0.000 1.404 44 I CB -0.375 37.774 38.000 0.248 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.375 120.106 118.700 0.051 0.000 2.166 45 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 45 N C 1.865 177.305 175.510 -0.117 0.000 1.019 45 N CA 1.447 54.390 53.050 -0.178 0.000 0.856 45 N CB -0.063 38.400 38.487 -0.041 0.000 0.993 45 N HN 0.166 nan 8.380 nan 0.000 0.426 46 K N -0.279 120.090 120.400 -0.052 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.871 178.437 176.600 -0.055 0.000 1.050 46 K CA 0.892 57.167 56.287 -0.020 0.000 0.935 46 K CB -0.209 32.252 32.500 -0.065 0.000 0.715 46 K HN 0.216 nan 8.250 nan 0.000 0.439 47 L N 1.002 122.163 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.097 178.925 176.870 -0.070 0.000 1.085 47 L CA 1.562 56.351 54.840 -0.083 0.000 0.755 47 L CB -0.513 41.525 42.059 -0.035 0.000 0.904 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 C N -0.252 118.989 119.300 -0.098 0.000 2.446 48 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 48 C C 2.778 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.705 59.649 59.018 -0.124 0.000 1.727 48 C CB -1.824 25.771 27.740 -0.242 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.101 108.630 108.800 -0.116 0.000 2.422 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G C 1.612 176.531 174.900 0.033 0.000 1.146 49 G CA 0.637 45.694 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.277 119.323 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.471 178.765 176.300 -0.009 0.000 1.063 50 M CA 1.050 56.325 55.300 -0.041 0.000 1.110 50 M CB -0.247 32.286 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.455 120.759 121.223 -0.014 0.000 2.156 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 51 L C 2.158 179.072 176.870 0.073 0.000 1.095 51 L CA 0.817 55.654 54.840 -0.005 0.000 0.770 51 L CB -0.358 41.716 42.059 0.025 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.269 120.985 121.223 0.052 0.000 2.156 52 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 52 L C 2.359 179.379 176.870 0.249 0.000 1.095 52 L CA 0.997 55.876 54.840 0.064 0.000 0.770 52 L CB -0.272 41.592 42.059 -0.324 0.000 0.914 52 L HN 0.339 nan 8.230 nan 0.000 0.439 53 I N -4.048 116.675 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.656 176.889 176.117 0.193 0.000 1.204 53 I CA 0.249 61.735 61.300 0.310 0.000 1.485 53 I CB -0.531 37.682 38.000 0.356 0.000 1.103 53 I HN -0.111 nan 8.210 nan 0.000 0.446 54 T N 3.585 118.214 114.554 0.126 0.000 2.784 54 T HA 0.033 4.383 4.350 -0.000 0.000 0.291 54 T C 0.145 174.891 174.700 0.077 0.000 0.942 54 T CA -0.009 62.135 62.100 0.072 0.000 1.161 54 T CB 0.107 68.981 68.868 0.009 0.000 0.885 54 T HN 0.350 nan 8.240 nan 0.000 0.534 55 E N 3.447 123.691 120.200 0.073 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.258 176.370 176.600 0.047 0.000 1.028 55 E CA -0.328 56.113 56.400 0.068 0.000 0.890 55 E CB 0.253 29.987 29.700 0.056 0.000 1.004 55 E HN 0.605 nan 8.360 nan 0.000 0.431 56 D N 1.893 122.327 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.607 175.694 176.300 0.001 0.000 1.140 56 D CA 0.859 54.884 54.000 0.042 0.000 0.707 56 D CB -1.176 39.644 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.966 123.763 122.820 -0.039 0.000 2.386 57 A HA 0.305 4.625 4.320 -0.000 0.000 0.248 57 A C 0.750 178.175 177.584 -0.265 0.000 1.082 57 A CA -0.230 51.688 52.037 -0.198 0.000 0.789 57 A CB 0.511 19.288 19.000 -0.371 0.000 1.025 57 A HN 0.259 nan 8.150 nan 0.000 0.490 58 N N 0.587 119.151 118.700 -0.226 0.000 2.482 58 N HA 0.090 4.830 4.740 -0.000 0.000 0.242 58 N C -0.119 175.275 175.510 -0.193 0.000 1.100 58 N CA -0.079 52.890 53.050 -0.135 0.000 0.946 58 N CB -0.013 38.463 38.487 -0.018 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.310 121.362 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.088 176.314 175.328 -0.170 0.000 1.084 59 H CA 0.069 56.078 56.048 -0.065 0.000 1.165 59 H CB 0.417 30.149 29.762 -0.051 0.000 1.388 59 H HN 0.605 nan 8.280 nan 0.000 0.553 60 K N 0.435 120.705 120.400 -0.218 0.000 2.155 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 60 K C 0.392 176.571 176.600 -0.702 0.000 1.052 60 K CA 1.030 56.981 56.287 -0.560 0.000 0.948 60 K CB 0.222 32.167 32.500 -0.924 0.000 0.728 60 K HN 0.143 nan 8.250 nan 0.000 0.448 61 F N -0.753 119.146 119.950 -0.086 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.825 177.524 175.800 -0.169 0.000 1.093 61 F CA -0.096 57.835 58.000 -0.115 0.000 1.244 61 F CB 0.228 39.173 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.176 114.353 114.554 -0.040 0.000 2.833 62 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 62 T C 2.455 176.817 174.700 -0.563 0.000 1.054 62 T CA 1.544 63.555 62.100 -0.147 0.000 1.135 62 T CB -0.736 68.157 68.868 0.043 0.000 0.869 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 G N 1.612 109.928 108.800 -0.807 0.000 2.418 63 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 63 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 63 G C 1.462 175.919 174.900 -0.737 0.000 1.158 63 G CA 0.312 44.593 45.100 -1.365 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.391 121.394 121.223 -0.367 0.000 2.072 64 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 64 L C 2.754 179.516 176.870 -0.180 0.000 1.079 64 L CA 1.318 56.033 54.840 -0.207 0.000 0.752 64 L CB -0.553 41.479 42.059 -0.046 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.136 120.629 120.570 -0.129 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.628 178.723 176.117 -0.037 0.000 1.100 65 I CA 1.234 62.495 61.300 -0.065 0.000 1.374 65 I CB -0.723 37.260 38.000 -0.030 0.000 1.057 65 I HN 0.324 nan 8.210 nan 0.000 0.413 66 G N 0.561 109.336 108.800 -0.042 0.000 2.418 66 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 66 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 66 G C 1.647 176.621 174.900 0.123 0.000 1.158 66 G CA 0.516 45.730 45.100 0.190 0.000 0.771 66 G HN 0.115 nan 8.290 nan 0.000 0.545 67 M N 0.203 119.781 119.600 -0.038 0.000 2.159 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 67 M C 2.630 178.767 176.300 -0.273 0.000 1.063 67 M CA 0.853 56.010 55.300 -0.239 0.000 1.110 67 M CB -1.025 31.165 32.600 -0.684 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.921 119.185 121.223 -0.194 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.499 179.315 176.870 -0.090 0.000 1.083 68 L CA 1.181 55.942 54.840 -0.131 0.000 0.752 68 L CB -0.883 41.135 42.059 -0.069 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.651 120.851 120.300 -0.167 0.000 2.200 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 69 Y C 2.480 178.191 175.900 -0.315 0.000 1.137 69 Y CA 1.124 59.119 58.100 -0.175 0.000 1.163 69 Y CB -0.252 38.131 38.460 -0.128 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.007 122.533 122.820 -0.490 0.000 1.933 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 70 A C 2.292 179.502 177.584 -0.623 0.000 1.175 70 A CA 1.921 53.323 52.037 -1.059 0.000 0.628 70 A CB -0.713 17.678 19.000 -1.014 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.223 119.610 119.600 -0.354 0.000 2.200 71 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 71 M C 2.419 178.575 176.300 -0.240 0.000 1.066 71 M CA 1.630 56.800 55.300 -0.217 0.000 1.127 71 M CB -0.288 32.219 32.600 -0.155 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.104 115.637 115.700 -0.278 0.000 2.453 72 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 72 S C 1.879 176.322 174.600 -0.263 0.000 1.005 72 S CA 0.563 58.603 58.200 -0.267 0.000 0.949 72 S CB -0.346 62.737 63.200 -0.195 0.000 0.774 72 S HN 0.444 nan 8.310 nan 0.000 0.510 73 R N 0.506 120.818 120.500 -0.313 0.000 2.093 73 R HA 0.248 4.588 4.340 -0.000 0.000 0.224 73 R C 2.235 178.581 176.300 0.078 0.000 1.101 73 R CA 1.078 57.102 56.100 -0.127 0.000 0.979 73 R CB -0.487 29.713 30.300 -0.167 0.000 0.877 73 R HN 0.413 nan 8.270 nan 0.000 0.441 74 L N -0.146 121.075 121.223 -0.002 0.000 2.109 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 74 L C 0.844 177.650 176.870 -0.107 0.000 1.086 74 L CA 0.754 55.620 54.840 0.043 0.000 0.760 74 L CB -0.429 41.650 42.059 0.033 0.000 0.910 74 L HN 0.372 nan 8.230 nan 0.000 0.437 75 G N -0.309 108.228 108.800 -0.438 0.000 2.999 75 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 75 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 75 G C 0.421 175.059 174.900 -0.435 0.000 1.057 75 G CA 0.071 44.613 45.100 -0.930 0.000 0.784 75 G HN 0.231 nan 8.290 nan 0.000 0.575 76 R N 0.920 121.210 120.500 -0.350 0.000 2.301 76 R HA -0.296 4.044 4.340 -0.000 0.000 0.250 76 R C 2.254 178.491 176.300 -0.106 0.000 1.102 76 R CA 2.967 58.962 56.100 -0.175 0.000 0.933 76 R CB -0.458 29.760 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.523 119.624 120.200 -0.089 0.000 2.049 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 77 E C 1.881 178.469 176.600 -0.019 0.000 1.007 77 E CA 1.682 58.063 56.400 -0.032 0.000 0.809 77 E CB -0.181 29.521 29.700 0.004 0.000 0.749 77 E HN 0.428 nan 8.360 nan 0.000 0.450 78 D N -0.623 119.767 120.400 -0.017 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.085 178.385 176.300 -0.000 0.000 0.982 78 D CA 1.521 55.524 54.000 0.005 0.000 0.828 78 D CB -0.346 40.475 40.800 0.035 0.000 0.967 78 D HN 0.173 nan 8.370 nan 0.000 0.464 79 T N 0.037 114.580 114.554 -0.019 0.000 2.720 79 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 79 T C 2.278 176.989 174.700 0.018 0.000 1.037 79 T CA 0.974 63.077 62.100 0.005 0.000 1.144 79 T CB -0.332 68.529 68.868 -0.010 0.000 0.864 79 T HN 0.090 nan 8.240 nan 0.000 0.444 80 I N 0.602 121.170 120.570 -0.002 0.000 2.226 80 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 80 I C 2.784 178.902 176.117 0.002 0.000 1.100 80 I CA 1.590 62.890 61.300 -0.000 0.000 1.374 80 I CB -0.372 37.619 38.000 -0.014 0.000 1.057 80 I HN 0.299 nan 8.210 nan 0.000 0.413 81 K N 1.576 121.974 120.400 -0.004 0.000 2.063 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 81 K C 2.238 178.830 176.600 -0.013 0.000 1.048 81 K CA 1.869 58.151 56.287 -0.008 0.000 0.928 81 K CB -0.232 32.264 32.500 -0.006 0.000 0.713 81 K HN 0.472 nan 8.250 nan 0.000 0.442 82 I N -0.909 119.654 120.570 -0.012 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.600 177.727 176.117 0.016 0.000 1.136 82 I CA 1.000 62.272 61.300 -0.046 0.000 1.425 82 I CB -0.121 37.849 38.000 -0.050 0.000 1.079 82 I HN 0.100 nan 8.210 nan 0.000 0.425 83 L N 1.417 122.680 121.223 0.067 0.000 2.072 83 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 83 L C 2.846 179.810 176.870 0.157 0.000 1.079 83 L CA 1.664 56.584 54.840 0.133 0.000 0.752 83 L CB -1.323 40.782 42.059 0.078 0.000 0.906 83 L HN 0.344 nan 8.230 nan 0.000 0.436 84 R N -0.470 120.065 120.500 0.058 0.000 2.090 84 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 84 R C 1.703 178.005 176.300 0.004 0.000 1.110 84 R CA 1.167 57.275 56.100 0.013 0.000 0.973 84 R CB -0.173 30.108 30.300 -0.032 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.756 121.155 120.400 -0.002 0.000 2.219 85 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 85 D C 1.652 177.947 176.300 -0.009 0.000 0.970 85 D CA 1.126 55.115 54.000 -0.019 0.000 0.851 85 D CB -0.067 40.705 40.800 -0.047 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.158 122.686 122.820 0.039 0.000 2.014 86 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 86 A C 1.675 179.215 177.584 -0.073 0.000 1.163 86 A CA 1.444 53.534 52.037 0.088 0.000 0.652 86 A CB -0.128 19.065 19.000 0.321 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.498 106.235 108.800 -0.112 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.469 174.192 174.900 -0.398 0.000 1.039 87 G CA -0.186 44.765 45.100 -0.248 0.000 0.719 87 G HN 0.378 nan 8.290 nan 0.000 0.491 88 Y N 0.109 120.418 120.300 0.015 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.610 176.506 175.900 -0.006 0.000 0.984 88 Y CA -1.024 57.085 58.100 0.015 0.000 1.058 88 Y CB 1.394 39.835 38.460 -0.030 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.100 122.237 119.070 0.110 0.000 2.782 89 H HA 0.400 4.956 4.556 -0.000 0.000 0.285 89 H C -0.782 174.562 175.328 0.026 0.000 1.093 89 H CA -0.211 55.865 56.048 0.047 0.000 1.410 89 H CB 0.907 30.683 29.762 0.024 0.000 1.439 89 H HN 0.530 nan 8.280 nan 0.000 0.469 90 V N 2.439 122.374 119.914 0.035 0.000 2.417 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 90 V C -0.012 176.088 176.094 0.009 0.000 1.024 90 V CA -1.144 61.161 62.300 0.009 0.000 0.861 90 V CB 1.775 33.589 31.823 -0.015 0.000 0.985 90 V HN 0.495 nan 8.190 nan 0.000 0.436 91 K N 4.600 125.004 120.400 0.008 0.000 2.244 91 K HA 0.717 5.037 4.320 -0.000 0.000 0.263 91 K C 0.186 176.785 176.600 -0.003 0.000 1.103 91 K CA 0.110 56.402 56.287 0.008 0.000 0.966 91 K CB 0.474 32.981 32.500 0.012 0.000 1.429 91 K HN 1.122 nan 8.250 nan 0.000 0.434 92 A N 4.022 126.839 122.820 -0.005 0.000 2.450 92 A HA 0.201 4.521 4.320 -0.000 0.000 0.255 92 A C -0.339 177.240 177.584 -0.009 0.000 1.096 92 A CA -0.365 51.667 52.037 -0.007 0.000 0.778 92 A CB -0.031 18.962 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.865 120.560 118.700 -0.008 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.076 175.573 175.510 -0.022 0.000 0.985 93 N CA 0.231 53.273 53.050 -0.013 0.000 0.921 93 N CB 1.324 39.805 38.487 -0.009 0.000 1.149 93 N HN 0.674 nan 8.380 nan 0.000 0.492 94 G N 2.111 110.896 108.800 -0.025 0.000 2.358 94 G HA2 0.327 4.287 3.960 -0.000 0.000 0.273 94 G HA3 0.327 4.287 3.960 -0.000 0.000 0.273 94 G C -0.364 174.512 174.900 -0.039 0.000 1.215 94 G CA -0.368 44.712 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.357 124.242 119.914 -0.049 0.000 2.385 95 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 95 V C -0.492 175.562 176.094 -0.067 0.000 1.043 95 V CA -0.580 61.684 62.300 -0.061 0.000 0.906 95 V CB 1.005 32.789 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.079 123.435 120.400 -0.073 0.000 2.527 96 D HA 0.502 5.142 4.640 -0.000 0.000 0.233 96 D C -0.697 175.539 176.300 -0.108 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.663 43.435 40.800 -0.046 0.000 1.457 96 D HN 0.247 nan 8.370 nan 0.000 0.475 97 V N 1.185 121.034 119.914 -0.108 0.000 2.432 97 V HA 0.484 4.604 4.120 -0.000 0.000 0.275 97 V C 0.459 176.517 176.094 -0.058 0.000 1.043 97 V CA -0.194 62.022 62.300 -0.139 0.000 0.925 97 V CB 0.955 32.698 31.823 -0.134 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.441 114.971 114.554 -0.040 0.000 2.900 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 98 T C -0.359 174.374 174.700 0.055 0.000 1.044 98 T CA -0.726 61.380 62.100 0.009 0.000 0.995 98 T CB 1.719 70.594 68.868 0.011 0.000 1.072 98 T HN 0.484 nan 8.240 nan 0.000 0.473 99 T N 2.354 116.949 114.554 0.069 0.000 2.743 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.293 99 T C -0.581 174.202 174.700 0.138 0.000 0.945 99 T CA -0.313 61.846 62.100 0.098 0.000 1.030 99 T CB 0.047 68.948 68.868 0.055 0.000 0.912 99 T HN 0.821 nan 8.240 nan 0.000 0.483 100 H N 2.594 121.720 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.235 175.181 175.328 0.146 0.000 1.066 100 H CA -0.826 55.280 56.048 0.097 0.000 1.209 100 H CB 0.627 30.437 29.762 0.080 0.000 1.445 100 H HN 0.425 nan 8.280 nan 0.000 0.488 101 R N 4.388 124.638 120.500 -0.417 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.846 175.209 176.300 -0.408 0.000 0.989 101 R CA -0.588 55.349 56.100 -0.271 0.000 0.842 101 R CB 1.320 31.530 30.300 -0.149 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.224 121.949 119.800 -0.125 0.000 2.289 102 Q HA 0.157 4.497 4.340 -0.000 0.000 0.270 102 Q C -1.574 174.472 176.000 0.077 0.000 1.038 102 Q CA -0.906 54.888 55.803 -0.015 0.000 0.812 102 Q CB 2.032 30.842 28.738 0.120 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.853 124.278 120.400 0.042 0.000 2.422 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 103 D C -0.595 175.741 176.300 0.059 0.000 1.190 103 D CA -0.173 53.853 54.000 0.044 0.000 0.905 103 D CB 0.326 41.136 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.696 123.319 120.570 0.089 0.000 2.315 104 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 104 I C 0.239 176.390 176.117 0.057 0.000 1.006 104 I CA -0.500 60.850 61.300 0.084 0.000 1.265 104 I CB 0.562 38.645 38.000 0.138 0.000 1.387 104 I HN 0.323 nan 8.210 nan 0.000 0.475 105 N N 5.501 124.224 118.700 0.039 0.000 2.740 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.958 176.480 175.510 0.021 0.000 1.062 105 N CA 1.016 54.083 53.050 0.027 0.000 0.704 105 N CB -1.119 37.385 38.487 0.028 0.000 0.968 105 N HN 1.148 nan 8.380 nan 0.000 0.547 106 G N -0.684 108.128 108.800 0.020 0.000 2.640 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G C 0.041 174.948 174.900 0.011 0.000 1.222 106 G CA 0.703 45.811 45.100 0.013 0.000 0.729 106 G HN 0.479 nan 8.290 nan 0.000 0.516 107 K N 2.059 122.466 120.400 0.012 0.000 2.383 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 107 K C 0.269 176.874 176.600 0.008 0.000 1.051 107 K CA -0.140 56.150 56.287 0.005 0.000 0.974 107 K CB 1.092 33.593 32.500 0.001 0.000 0.968 107 K HN 0.464 nan 8.250 nan 0.000 0.475 108 E N 4.399 124.596 120.200 -0.005 0.000 2.299 108 E HA 0.024 4.374 4.350 -0.000 0.000 0.272 108 E C -0.589 175.994 176.600 -0.029 0.000 1.043 108 E CA 0.146 56.541 56.400 -0.009 0.000 0.895 108 E CB 0.543 30.230 29.700 -0.021 0.000 1.011 108 E HN 0.355 nan 8.360 nan 0.000 0.432 109 M N 3.570 123.160 119.600 -0.016 0.000 2.535 109 M HA 0.386 4.866 4.480 -0.000 0.000 0.314 109 M C -0.441 175.766 176.300 -0.154 0.000 1.153 109 M CA -0.840 54.391 55.300 -0.116 0.000 0.924 109 M CB 2.239 34.760 32.600 -0.133 0.000 1.710 109 M HN 0.180 nan 8.290 nan 0.000 0.451 110 K N 1.592 121.802 120.400 -0.317 0.000 2.159 110 K HA 0.716 5.036 4.320 -0.000 0.000 0.266 110 K C -1.637 174.690 176.600 -0.454 0.000 0.975 110 K CA -0.249 55.902 56.287 -0.226 0.000 0.865 110 K CB 1.535 33.949 32.500 -0.144 0.000 1.087 110 K HN 0.399 nan 8.250 nan 0.000 0.446 111 F N 0.871 120.843 119.950 0.037 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.125 175.975 175.800 0.083 0.000 1.109 111 F CA -0.951 57.085 58.000 0.059 0.000 0.919 111 F CB 1.914 40.964 39.000 0.083 0.000 1.211 111 F HN 0.243 nan 8.300 nan 0.000 0.446 112 E N 3.417 123.786 120.200 0.282 0.000 2.044 112 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 112 E C -0.604 176.195 176.600 0.332 0.000 1.031 112 E CA -0.224 56.335 56.400 0.264 0.000 0.824 112 E CB 1.526 31.392 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.790 120.798 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.051 175.965 176.094 -0.131 0.000 1.094 113 V CA -1.109 61.218 62.300 0.044 0.000 1.000 113 V CB 1.668 33.489 31.823 -0.004 0.000 1.060 113 V HN 0.414 nan 8.190 nan 0.000 0.443 114 L N 1.794 122.922 121.223 -0.157 0.000 2.322 114 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 114 L C 0.677 177.478 176.870 -0.116 0.000 1.036 114 L CA -0.488 54.238 54.840 -0.190 0.000 0.807 114 L CB 2.120 44.069 42.059 -0.184 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.256 115.751 114.554 -0.099 0.000 3.455 115 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 115 T C -0.286 174.376 174.700 -0.063 0.000 1.157 115 T CA -0.387 61.670 62.100 -0.072 0.000 1.090 115 T CB -0.857 67.978 68.868 -0.055 0.000 1.112 115 T HN 0.265 nan 8.240 nan 0.000 0.779 116 L N 1.978 123.161 121.223 -0.067 0.000 2.334 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 116 L C 1.378 178.221 176.870 -0.045 0.000 1.014 116 L CA -1.131 53.677 54.840 -0.053 0.000 0.815 116 L CB 1.534 43.559 42.059 -0.058 0.000 1.268 116 L HN 0.528 nan 8.230 nan 0.000 0.428 117 A N 1.048 123.852 122.820 -0.026 0.000 1.903 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 117 A C 2.183 179.763 177.584 -0.007 0.000 1.185 117 A CA 1.283 53.310 52.037 -0.016 0.000 0.628 117 A CB -0.447 18.550 19.000 -0.004 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.256 114.446 115.700 0.004 0.000 2.402 118 S HA 0.106 4.576 4.470 -0.000 0.000 0.229 118 S C 0.386 174.991 174.600 0.009 0.000 1.021 118 S CA 0.604 58.818 58.200 0.023 0.000 0.974 118 S CB -0.286 62.936 63.200 0.037 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.741 123.940 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.434 176.351 176.870 -0.141 0.000 0.996 119 L CA -0.060 54.713 54.840 -0.111 0.000 0.825 119 L CB 1.734 43.715 42.059 -0.129 0.000 1.243 119 L HN 0.090 nan 8.230 nan 0.000 0.412 120 T N 0.408 114.855 114.554 -0.180 0.000 2.918 120 T HA 0.130 4.480 4.350 -0.000 0.000 0.302 120 T C 1.482 176.050 174.700 -0.221 0.000 1.045 120 T CA 0.172 62.166 62.100 -0.176 0.000 1.114 120 T CB 0.690 69.460 68.868 -0.164 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.388 114.032 114.554 -0.222 0.000 2.915 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 121 T C 1.486 175.983 174.700 -0.338 0.000 1.071 121 T CA 0.582 62.511 62.100 -0.285 0.000 1.132 121 T CB -0.140 68.517 68.868 -0.352 0.000 0.878 121 T HN 0.601 nan 8.240 nan 0.000 0.479 122 E N 1.758 121.785 120.200 -0.290 0.000 2.152 122 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 122 E C 2.282 178.726 176.600 -0.261 0.000 0.983 122 E CA 0.991 57.239 56.400 -0.254 0.000 0.818 122 E CB -0.493 29.103 29.700 -0.173 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.126 119.268 120.570 -0.294 0.000 2.716 123 I HA -0.073 4.097 4.170 -0.000 0.000 0.259 123 I C 2.138 178.031 176.117 -0.374 0.000 1.172 123 I CA 0.951 62.026 61.300 -0.374 0.000 1.478 123 I CB -0.124 37.521 38.000 -0.592 0.000 1.104 123 I HN -0.158 nan 8.210 nan 0.000 0.439 124 Q N 1.198 120.804 119.800 -0.324 0.000 2.079 124 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 124 Q C 2.384 178.235 176.000 -0.249 0.000 0.974 124 Q CA 2.279 57.933 55.803 -0.248 0.000 0.840 124 Q CB -0.376 28.254 28.738 -0.181 0.000 0.898 124 Q HN 0.835 nan 8.270 nan 0.000 0.430 125 I N -1.318 119.036 120.570 -0.360 0.000 2.315 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 125 I C 1.657 177.512 176.117 -0.437 0.000 1.117 125 I CA 1.337 62.270 61.300 -0.611 0.000 1.404 125 I CB -0.371 37.031 38.000 -0.996 0.000 1.071 125 I HN 0.006 nan 8.210 nan 0.000 0.419 126 N N 1.479 120.001 118.700 -0.296 0.000 2.309 126 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 126 N C 1.941 177.375 175.510 -0.126 0.000 1.018 126 N CA 1.545 54.486 53.050 -0.182 0.000 0.876 126 N CB -0.158 38.240 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.036 121.520 120.570 -0.142 0.000 2.252 127 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 127 I C 2.439 178.511 176.117 -0.074 0.000 1.102 127 I CA 0.978 62.218 61.300 -0.101 0.000 1.385 127 I CB -0.123 37.811 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.434 121.594 120.200 -0.067 0.000 2.106 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 128 E C 2.261 178.893 176.600 0.053 0.000 0.984 128 E CA 1.102 57.503 56.400 0.002 0.000 0.806 128 E CB 0.011 29.789 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.203 121.803 120.570 0.049 0.000 2.142 129 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 129 I C 2.251 178.390 176.117 0.036 0.000 1.078 129 I CA 1.191 62.536 61.300 0.075 0.000 1.343 129 I CB -0.143 37.876 38.000 0.032 0.000 1.046 129 I HN 0.119 nan 8.210 nan 0.000 0.405 130 E N 0.395 120.597 120.200 0.004 0.000 2.204 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 130 E C 2.327 178.937 176.600 0.017 0.000 0.989 130 E CA 1.477 57.880 56.400 0.006 0.000 0.824 130 E CB -0.292 29.401 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.759 116.461 115.700 0.003 0.000 2.371 131 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 131 S C 2.015 176.642 174.600 0.046 0.000 1.029 131 S CA 0.433 58.638 58.200 0.009 0.000 0.978 131 S CB -0.177 62.987 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.418 121.930 120.500 0.020 0.000 2.096 132 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 132 R C 2.515 178.882 176.300 0.111 0.000 1.127 132 R CA 1.527 57.655 56.100 0.048 0.000 0.968 132 R CB -0.231 30.080 30.300 0.018 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.163 120.285 120.400 0.080 0.000 2.026 133 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 133 K C 2.153 178.802 176.600 0.081 0.000 1.048 133 K CA 1.592 57.922 56.287 0.071 0.000 0.929 133 K CB -0.042 32.486 32.500 0.048 0.000 0.713 133 K HN 0.006 nan 8.250 nan 0.000 0.439 134 S N 0.145 115.899 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.628 176.301 174.600 0.121 0.000 1.014 134 S CA 0.758 59.012 58.200 0.091 0.000 0.957 134 S CB -0.221 63.034 63.200 0.092 0.000 0.784 134 S HN 0.328 nan 8.310 nan 0.000 0.499 135 Y N 3.020 123.341 120.300 0.035 0.000 2.243 135 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 135 Y C 2.168 178.087 175.900 0.032 0.000 1.124 135 Y CA 1.795 59.924 58.100 0.048 0.000 1.159 135 Y CB -0.165 38.328 38.460 0.055 0.000 1.008 135 Y HN 0.226 nan 8.280 nan 0.000 0.527 136 K N 0.408 120.915 120.400 0.178 0.000 2.148 136 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 136 K C 2.081 178.678 176.600 -0.006 0.000 1.050 136 K CA 1.730 58.066 56.287 0.083 0.000 0.942 136 K CB -0.272 32.294 32.500 0.110 0.000 0.724 136 K HN 0.178 nan 8.250 nan 0.000 0.446 137 K N 0.548 120.948 120.400 -0.001 0.000 2.103 137 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 137 K C 2.142 178.704 176.600 -0.063 0.000 1.052 137 K CA 1.279 57.554 56.287 -0.020 0.000 0.945 137 K CB -0.065 32.435 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.555 120.095 119.600 -0.100 0.000 2.200 138 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 138 M C 1.865 178.031 176.300 -0.223 0.000 1.066 138 M CA 1.035 56.237 55.300 -0.163 0.000 1.127 138 M CB 0.100 32.592 32.600 -0.180 0.000 1.379 138 M HN 0.182 nan 8.290 nan 0.000 0.420 139 L N 0.394 121.459 121.223 -0.264 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.182 178.975 176.870 -0.128 0.000 1.095 139 L CA 1.696 56.395 54.840 -0.235 0.000 0.770 139 L CB -0.425 41.495 42.059 -0.232 0.000 0.914 139 L HN 0.221 nan 8.230 nan 0.000 0.439 140 K N -0.852 119.491 120.400 -0.094 0.000 2.167 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 140 K C 1.862 178.421 176.600 -0.067 0.000 1.052 140 K CA 1.159 57.409 56.287 -0.061 0.000 0.956 140 K CB 0.150 32.626 32.500 -0.040 0.000 0.735 140 K HN 0.396 nan 8.250 nan 0.000 0.451 141 E N -0.050 120.098 120.200 -0.087 0.000 2.086 141 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 141 E C 1.637 178.174 176.600 -0.105 0.000 0.975 141 E CA 1.220 57.568 56.400 -0.088 0.000 0.813 141 E CB 0.208 29.852 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.715 116.804 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.284 177.516 176.300 -0.115 0.000 1.049 142 M CA 0.648 55.861 55.300 -0.145 0.000 1.004 142 M CB 1.228 33.695 32.600 -0.221 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.039 110.779 108.800 -0.099 0.000 5.229 143 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.250 143 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.250 143 G C -0.001 174.854 174.900 -0.075 0.000 1.380 143 G CA 0.673 45.730 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.631 120.787 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.108 176.661 176.600 -0.077 0.000 0.896 144 E CA -0.454 55.914 56.400 -0.055 0.000 0.766 144 E CB 1.860 31.546 29.700 -0.023 0.000 1.142 144 E HN 0.892 nan 8.360 nan 0.000 0.408 145 V N 2.019 121.888 119.914 -0.075 0.000 2.385 145 V HA 0.666 4.786 4.120 -0.000 0.000 0.269 145 V C 0.436 176.561 176.094 0.052 0.000 1.043 145 V CA -0.705 61.557 62.300 -0.063 0.000 0.906 145 V CB 0.542 32.276 31.823 -0.149 0.000 0.995 145 V HN 0.732 nan 8.190 nan 0.000 0.467 146 A N 5.876 128.769 122.820 0.121 0.000 2.406 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 146 A C -0.991 176.678 177.584 0.141 0.000 1.082 146 A CA -0.943 51.194 52.037 0.166 0.000 0.786 146 A CB -0.192 18.971 19.000 0.272 0.000 1.029 146 A HN 0.761 nan 8.150 nan 0.000 0.495 147 P HA -0.113 nan 4.420 nan 0.000 0.222 147 P C 0.636 177.942 177.300 0.010 0.000 1.147 147 P CA 1.469 64.594 63.100 0.042 0.000 0.790 147 P CB 0.167 31.881 31.700 0.023 0.000 0.780 148 E N -1.873 118.282 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.260 177.584 176.600 -0.460 0.000 0.983 148 E CA 1.092 57.333 56.400 -0.265 0.000 0.818 148 E CB -0.863 28.568 29.700 -0.449 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.938 121.125 120.300 -0.188 0.000 2.523 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 149 Y C 0.813 176.679 175.900 -0.057 0.000 1.139 149 Y CA -0.117 57.819 58.100 -0.273 0.000 1.296 149 Y CB -0.043 38.318 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.136 120.493 120.500 0.215 0.000 2.549 150 R HA 0.211 4.551 4.340 -0.000 0.000 0.267 150 R C 0.672 177.184 176.300 0.354 0.000 1.045 150 R CA -0.147 56.139 56.100 0.310 0.000 1.115 150 R CB -0.039 30.377 30.300 0.193 0.000 1.121 150 R HN 0.348 nan 8.270 nan 0.000 0.543 151 H N -1.008 118.225 119.070 0.272 0.000 2.495 151 H HA 0.045 4.601 4.556 -0.000 0.000 0.287 151 H C 0.465 175.829 175.328 0.060 0.000 1.033 151 H CA 1.177 57.307 56.048 0.137 0.000 1.307 151 H CB 0.001 29.801 29.762 0.064 0.000 1.401 151 H HN 0.657 nan 8.280 nan 0.000 0.555 152 D N 0.956 121.123 120.400 -0.388 0.000 2.178 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 152 D C 0.783 177.045 176.300 -0.064 0.000 0.980 152 D CA 0.843 54.702 54.000 -0.235 0.000 0.842 152 D CB -0.228 40.423 40.800 -0.249 0.000 0.948 152 D HN 0.366 nan 8.370 nan 0.000 0.472 153 S N 1.598 117.299 115.700 0.000 0.000 2.642 153 S HA -0.052 4.418 4.470 -0.000 0.000 0.308 153 S C -1.342 173.267 174.600 0.016 0.000 1.255 153 S CA -1.071 57.154 58.200 0.042 0.000 1.057 153 S CB 1.141 64.422 63.200 0.135 0.000 0.785 153 S HN -0.004 nan 8.310 nan 0.000 0.500 154 P HA -0.066 nan 4.420 nan 0.000 0.225 154 P C 0.612 177.922 177.300 0.017 0.000 1.148 154 P CA 0.833 63.950 63.100 0.029 0.000 0.779 154 P CB 0.061 31.788 31.700 0.045 0.000 0.780 155 D N -0.339 120.072 120.400 0.018 0.000 2.178 155 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 155 D C 2.007 178.266 176.300 -0.069 0.000 0.974 155 D CA 0.694 54.702 54.000 0.014 0.000 0.841 155 D CB -0.639 40.198 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.380 120.596 119.300 -0.141 0.000 2.336 156 C HA -0.213 4.247 4.460 -0.000 0.000 0.272 156 C C 2.900 177.693 174.990 -0.328 0.000 1.160 156 C CA 1.438 60.286 59.018 -0.284 0.000 1.783 156 C CB -1.409 26.165 27.740 -0.278 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.422 108.065 108.800 -0.522 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.129 174.900 -0.403 0.000 1.168 157 G CA 1.073 45.605 45.100 -0.947 0.000 0.771 157 G HN 0.409 nan 8.290 nan 0.000 0.551 158 M N 0.202 119.708 119.600 -0.157 0.000 2.296 158 M HA 0.156 4.636 4.480 -0.000 0.000 0.265 158 M C 2.564 178.896 176.300 0.052 0.000 1.064 158 M CA 0.598 55.909 55.300 0.019 0.000 1.109 158 M CB -0.794 31.840 32.600 0.057 0.000 1.396 158 M HN 0.243 nan 8.290 nan 0.000 0.430 159 I N -0.058 120.512 120.570 -0.001 0.000 2.179 159 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 159 I C 2.304 178.450 176.117 0.049 0.000 1.088 159 I CA 1.203 62.520 61.300 0.029 0.000 1.357 159 I CB -0.256 37.726 38.000 -0.031 0.000 1.051 159 I HN 0.155 nan 8.210 nan 0.000 0.409 160 I N 0.336 120.915 120.570 0.014 0.000 2.226 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 160 I C 2.246 178.448 176.117 0.141 0.000 1.100 160 I CA 1.437 62.794 61.300 0.094 0.000 1.374 160 I CB -0.125 37.925 38.000 0.082 0.000 1.057 160 I HN 0.182 nan 8.210 nan 0.000 0.413 161 L N -0.703 120.604 121.223 0.140 0.000 2.465 161 L HA -0.196 4.144 4.340 -0.000 0.000 0.224 161 L C 2.443 179.568 176.870 0.425 0.000 1.145 161 L CA 0.353 55.321 54.840 0.214 0.000 0.834 161 L CB -0.482 41.731 42.059 0.256 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.316 119.820 119.300 0.340 0.000 2.446 162 C HA -0.109 4.350 4.460 -0.000 0.000 0.277 162 C C 2.631 177.715 174.990 0.156 0.000 1.275 162 C CA 0.505 59.728 59.018 0.342 0.000 1.727 162 C CB -0.452 27.432 27.740 0.239 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.481 121.086 120.570 0.059 0.000 2.761 163 I HA 0.038 4.208 4.170 -0.000 0.000 0.261 163 I C 2.316 178.326 176.117 -0.177 0.000 1.198 163 I CA 1.793 63.085 61.300 -0.015 0.000 1.482 163 I CB -1.471 36.545 38.000 0.027 0.000 1.100 163 I HN 0.168 nan 8.210 nan 0.000 0.445 164 A N 1.787 124.337 122.820 -0.449 0.000 1.969 164 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 164 A C 2.550 179.902 177.584 -0.386 0.000 1.169 164 A CA 1.619 53.082 52.037 -0.957 0.000 0.635 164 A CB -0.663 17.307 19.000 -1.717 0.000 0.810 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 A N -0.472 122.408 122.820 0.101 0.000 1.968 165 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 165 A C 2.079 179.704 177.584 0.068 0.000 1.169 165 A CA 1.201 53.403 52.037 0.275 0.000 0.638 165 A CB -0.436 18.625 19.000 0.101 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.824 120.399 121.223 -0.001 0.000 2.109 166 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 166 L C 2.444 179.275 176.870 -0.064 0.000 1.086 166 L CA 0.603 55.431 54.840 -0.020 0.000 0.760 166 L CB -0.325 41.732 42.059 -0.003 0.000 0.910 166 L HN 0.224 nan 8.230 nan 0.000 0.437 167 V N -0.200 119.626 119.914 -0.147 0.000 2.307 167 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 167 V C 2.308 178.289 176.094 -0.188 0.000 1.045 167 V CA 1.645 63.763 62.300 -0.304 0.000 1.024 167 V CB -0.232 31.359 31.823 -0.387 0.000 0.651 167 V HN 0.249 nan 8.190 nan 0.000 0.449 168 I N -0.114 120.389 120.570 -0.111 0.000 2.361 168 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 168 I C 2.479 178.585 176.117 -0.019 0.000 1.133 168 I CA 1.736 63.002 61.300 -0.056 0.000 1.413 168 I CB -0.363 37.704 38.000 0.113 0.000 1.073 168 I HN 0.250 nan 8.210 nan 0.000 0.424 169 T N 0.021 114.560 114.554 -0.025 0.000 2.788 169 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 169 T C 1.541 176.228 174.700 -0.022 0.000 1.044 169 T CA 1.153 63.228 62.100 -0.041 0.000 1.139 169 T CB 0.023 68.870 68.868 -0.036 0.000 0.867 169 T HN 0.151 nan 8.240 nan 0.000 0.454 170 K N 0.924 121.333 120.400 0.015 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.392 178.075 176.600 0.138 0.000 1.025 170 K CA -0.102 56.232 56.287 0.078 0.000 1.135 170 K CB 0.273 32.852 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.464 121.746 121.223 0.097 0.000 2.376 171 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 171 L C 2.165 179.103 176.870 0.113 0.000 1.133 171 L CA 0.558 55.483 54.840 0.141 0.000 0.816 171 L CB -0.344 41.758 42.059 0.071 0.000 0.933 171 L HN 0.117 nan 8.230 nan 0.000 0.449 172 A N 0.201 123.062 122.820 0.068 0.000 1.978 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 172 A C 2.487 180.105 177.584 0.057 0.000 1.170 172 A CA 1.655 53.723 52.037 0.052 0.000 0.636 172 A CB -0.410 18.578 19.000 -0.020 0.000 0.810 172 A HN 0.419 nan 8.150 nan 0.000 0.448 173 A N -1.336 121.521 122.820 0.063 0.000 1.969 173 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 173 A C 2.053 179.667 177.584 0.051 0.000 1.169 173 A CA 1.461 53.527 52.037 0.049 0.000 0.635 173 A CB -1.187 17.845 19.000 0.053 0.000 0.810 173 A HN 1.945 nan 8.150 nan 0.000 0.445 174 G N 0.213 109.064 108.800 0.084 0.000 2.305 174 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 174 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 174 G C 0.025 174.948 174.900 0.039 0.000 1.036 174 G CA 0.970 46.119 45.100 0.082 0.000 0.887 174 G HN 1.075 nan 8.290 nan 0.000 0.505 175 D N -1.881 118.521 120.400 0.004 0.000 2.640 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 175 D C 1.005 177.208 176.300 -0.162 0.000 1.558 175 D CA -0.059 53.907 54.000 -0.058 0.000 0.820 175 D CB -0.367 40.410 40.800 -0.039 0.000 1.243 175 D HN 0.421 nan 8.370 nan 0.000 0.456 176 R N 0.302 120.618 120.500 -0.306 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.415 177.536 176.300 -0.298 0.000 1.158 176 R CA 1.151 56.829 56.100 -0.704 0.000 1.035 176 R CB -2.573 27.275 30.300 -0.754 0.000 1.557 176 R HN 0.427 nan 8.270 nan 0.000 0.551 177 S N -0.974 114.661 115.700 -0.110 0.000 2.402 177 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 177 S C 1.946 176.567 174.600 0.035 0.000 1.021 177 S CA 1.042 59.225 58.200 -0.029 0.000 0.974 177 S CB -0.131 63.063 63.200 -0.009 0.000 0.800 177 S HN 0.552 nan 8.310 nan 0.000 0.484 178 G N 1.577 110.438 108.800 0.103 0.000 2.509 178 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G C 1.210 176.227 174.900 0.195 0.000 1.124 178 G CA 0.660 45.858 45.100 0.163 0.000 0.776 178 G HN 0.466 nan 8.290 nan 0.000 0.547 179 L N 2.135 123.494 121.223 0.227 0.000 2.064 179 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 179 L C 3.128 180.083 176.870 0.141 0.000 1.077 179 L CA 2.991 57.977 54.840 0.244 0.000 0.766 179 L CB -1.103 41.054 42.059 0.162 0.000 0.890 179 L HN 0.386 nan 8.230 nan 0.000 0.435 180 T N -3.086 111.525 114.554 0.094 0.000 2.708 180 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 180 T C 1.882 176.625 174.700 0.072 0.000 1.037 180 T CA 1.323 63.465 62.100 0.070 0.000 1.146 180 T CB -1.057 67.842 68.868 0.053 0.000 0.865 180 T HN 0.420 nan 8.240 nan 0.000 0.435 181 A N 0.940 123.807 122.820 0.078 0.000 1.969 181 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 181 A C 2.638 180.263 177.584 0.069 0.000 1.169 181 A CA 1.285 53.364 52.037 0.069 0.000 0.635 181 A CB -0.972 18.070 19.000 0.070 0.000 0.810 181 A HN 0.418 nan 8.150 nan 0.000 0.445 182 V N 0.251 120.218 119.914 0.088 0.000 2.295 182 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 182 V C 2.412 178.546 176.094 0.066 0.000 1.049 182 V CA 2.199 64.545 62.300 0.076 0.000 1.024 182 V CB -0.711 31.171 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.498 120.117 120.570 0.075 0.000 2.202 183 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 183 I C 2.729 178.878 176.117 0.053 0.000 1.091 183 I CA 1.703 63.040 61.300 0.063 0.000 1.368 183 I CB -0.552 37.486 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.328 121.860 120.500 0.052 0.000 2.112 184 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 184 R C 2.484 178.810 176.300 0.043 0.000 1.137 184 R CA 1.905 58.033 56.100 0.046 0.000 0.944 184 R CB -0.233 30.094 30.300 0.045 0.000 0.857 184 R HN 0.300 nan 8.270 nan 0.000 0.435 185 R N -0.409 120.117 120.500 0.043 0.000 2.092 185 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 185 R C 2.212 178.537 176.300 0.042 0.000 1.119 185 R CA 1.113 57.237 56.100 0.039 0.000 0.970 185 R CB -0.252 30.070 30.300 0.036 0.000 0.864 185 R HN 0.297 nan 8.270 nan 0.000 0.440 186 A N 0.810 123.657 122.820 0.045 0.000 2.172 186 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 186 A C 1.406 179.020 177.584 0.050 0.000 1.154 186 A CA 1.343 53.410 52.037 0.049 0.000 0.701 186 A CB -0.372 18.658 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.556 118.172 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.427 176.962 175.510 0.041 0.000 1.029 187 N CA 0.696 53.773 53.050 0.045 0.000 0.886 187 N CB -0.016 38.497 38.487 0.043 0.000 1.057 187 N HN 0.374 nan 8.380 nan 0.000 0.437 188 N N 0.686 119.409 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.449 175.980 175.510 0.035 0.000 1.042 188 N CA 0.715 53.785 53.050 0.034 0.000 0.845 188 N CB -0.447 38.058 38.487 0.031 0.000 1.024 188 N HN -0.024 nan 8.380 nan 0.000 0.424 189 V N 1.232 121.169 119.914 0.038 0.000 3.036 189 V HA 0.125 4.245 4.120 -0.000 0.000 0.308 189 V C 1.208 177.332 176.094 0.050 0.000 1.070 189 V CA -0.551 61.774 62.300 0.042 0.000 1.056 189 V CB 1.155 33.003 31.823 0.043 0.000 1.084 189 V HN 0.207 nan 8.190 nan 0.000 0.471 190 L N 0.701 121.958 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.911 178.818 176.870 0.062 0.000 1.168 190 L CA 1.829 56.708 54.840 0.066 0.000 0.966 190 L CB -1.083 41.020 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.562 118.868 120.400 0.050 0.000 2.057 191 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 191 K C 1.577 178.202 176.600 0.041 0.000 1.050 191 K CA 1.717 58.031 56.287 0.045 0.000 0.935 191 K CB -0.299 32.224 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.115 119.834 118.700 0.033 0.000 2.244 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 192 N C 1.445 176.962 175.510 0.012 0.000 1.016 192 N CA 1.203 54.261 53.050 0.013 0.000 0.866 192 N CB 0.098 38.589 38.487 0.005 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.205 120.029 120.200 0.056 0.000 2.106 193 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 193 E C 1.823 178.515 176.600 0.153 0.000 0.984 193 E CA 0.977 57.449 56.400 0.120 0.000 0.806 193 E CB -0.133 29.651 29.700 0.139 0.000 0.750 193 E HN 0.492 nan 8.360 nan 0.000 0.458 194 M N -0.039 119.627 119.600 0.110 0.000 2.319 194 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 194 M C 1.762 178.117 176.300 0.092 0.000 1.068 194 M CA 1.129 56.498 55.300 0.114 0.000 1.118 194 M CB -0.063 32.589 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.514 120.946 120.400 0.053 0.000 2.025 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 195 K C 1.976 178.596 176.600 0.035 0.000 1.049 195 K CA 1.261 57.577 56.287 0.047 0.000 0.933 195 K CB -0.144 32.372 32.500 0.027 0.000 0.714 195 K HN 0.438 nan 8.250 nan 0.000 0.438 196 R N -0.192 120.225 120.500 -0.138 0.000 2.193 196 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 196 R C -0.042 175.965 176.300 -0.489 0.000 1.055 196 R CA 0.840 56.664 56.100 -0.459 0.000 0.995 196 R CB -0.113 29.663 30.300 -0.873 0.000 0.893 196 R HN 0.088 nan 8.270 nan 0.000 0.459 197 Y N 1.247 121.602 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.612 176.579 175.900 0.112 0.000 0.965 197 Y CA -1.214 56.953 58.100 0.111 0.000 1.208 197 Y CB 2.071 40.583 38.460 0.087 0.000 1.132 197 Y HN -0.218 nan 8.280 nan 0.000 0.469 198 K N 1.873 122.422 120.400 0.248 0.000 2.147 198 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 198 K C 1.798 178.510 176.600 0.185 0.000 1.049 198 K CA 1.283 57.676 56.287 0.176 0.000 0.936 198 K CB 0.003 32.586 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.698 109.636 108.800 0.229 0.000 2.985 199 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 199 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 199 G C 0.331 175.404 174.900 0.288 0.000 1.165 199 G CA -0.334 44.919 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.790 123.135 121.223 0.203 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 200 L C -0.771 176.146 176.870 0.079 0.000 1.223 200 L CA -0.616 54.294 54.840 0.116 0.000 1.093 200 L CB 0.220 42.363 42.059 0.141 0.000 1.349 200 L HN -0.105 nan 8.230 nan 0.000 0.427 201 L N 7.113 128.350 121.223 0.024 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.508 175.340 176.870 -0.036 0.000 1.050 201 L CA -1.803 53.054 54.840 0.028 0.000 0.893 201 L CB 0.738 42.860 42.059 0.104 0.000 1.272 201 L HN 0.230 nan 8.230 nan 0.000 0.435 202 P HA -0.252 nan 4.420 nan 0.000 0.215 202 P C 1.655 178.972 177.300 0.029 0.000 1.163 202 P CA 1.351 64.461 63.100 0.017 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.382 120.044 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.592 178.223 176.600 0.053 0.000 1.048 203 K CA 2.219 58.543 56.287 0.060 0.000 0.927 203 K CB -0.604 31.930 32.500 0.056 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.424 120.843 120.400 0.031 0.000 2.097 204 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 204 D C 1.883 178.165 176.300 -0.031 0.000 0.989 204 D CA 1.311 55.333 54.000 0.036 0.000 0.827 204 D CB -0.073 40.812 40.800 0.141 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.667 121.138 120.570 -0.166 0.000 2.286 205 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 205 I C 2.395 178.550 176.117 0.063 0.000 1.104 205 I CA 0.900 62.107 61.300 -0.155 0.000 1.397 205 I CB -0.300 37.571 38.000 -0.216 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.070 123.946 122.820 0.094 0.000 1.933 206 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 206 A C 2.133 179.850 177.584 0.221 0.000 1.175 206 A CA 1.821 53.944 52.037 0.144 0.000 0.628 206 A CB -0.660 18.418 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.276 118.544 118.700 0.200 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.028 177.598 175.510 0.100 0.000 1.018 207 N CA 1.378 54.551 53.050 0.206 0.000 0.858 207 N CB -0.287 38.259 38.487 0.098 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.088 115.598 115.700 -0.023 0.000 2.368 208 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 208 S C 1.741 176.162 174.600 -0.297 0.000 1.030 208 S CA 0.862 58.949 58.200 -0.189 0.000 0.999 208 S CB -0.203 62.821 63.200 -0.294 0.000 0.844 208 S HN 0.192 nan 8.310 nan 0.000 0.459 209 F N 0.214 120.040 119.950 -0.206 0.000 2.206 209 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 209 F C 2.035 177.596 175.800 -0.399 0.000 1.090 209 F CA 0.836 58.553 58.000 -0.473 0.000 1.323 209 F CB -0.808 37.929 39.000 -0.437 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.357 120.702 120.300 0.075 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.517 178.456 175.900 0.065 0.000 1.155 210 Y CA 1.847 60.029 58.100 0.136 0.000 1.164 210 Y CB -0.791 37.731 38.460 0.103 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.339 119.950 120.200 0.147 0.000 2.051 211 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 211 E C 2.397 179.019 176.600 0.036 0.000 0.991 211 E CA 1.250 57.683 56.400 0.054 0.000 0.799 211 E CB -0.631 29.061 29.700 -0.013 0.000 0.748 211 E HN 0.205 nan 8.360 nan 0.000 0.449 212 V N -0.223 119.657 119.914 -0.057 0.000 2.407 212 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 212 V C 1.628 177.802 176.094 0.133 0.000 1.055 212 V CA 1.673 63.979 62.300 0.011 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.152 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.496 120.565 119.950 0.197 0.000 2.367 213 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 213 F C 2.362 178.229 175.800 0.112 0.000 1.094 213 F CA 1.153 59.253 58.000 0.166 0.000 1.409 213 F CB -0.639 38.455 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.078 120.433 120.200 0.259 0.000 2.051 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 214 E C 2.144 178.759 176.600 0.026 0.000 0.979 214 E CA 0.789 57.273 56.400 0.139 0.000 0.803 214 E CB -0.067 29.700 29.700 0.112 0.000 0.761 214 E HN 0.233 nan 8.360 nan 0.000 0.451 215 K N 0.133 120.505 120.400 -0.045 0.000 2.103 215 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 215 K C -0.075 176.190 176.600 -0.558 0.000 1.052 215 K CA 0.935 57.048 56.287 -0.289 0.000 0.945 215 K CB 0.173 32.473 32.500 -0.333 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.563 118.449 119.070 -0.096 0.000 2.675 216 H HA 0.196 4.752 4.556 -0.000 0.000 0.258 216 H C -2.246 172.863 175.328 -0.365 0.000 1.271 216 H CA -1.992 53.806 56.048 -0.417 0.000 1.462 216 H CB 1.590 30.870 29.762 -0.804 0.000 1.467 216 H HN 0.091 nan 8.280 nan 0.000 0.501 217 P HA -0.194 nan 4.420 nan 0.000 0.222 217 P C 1.370 178.706 177.300 0.060 0.000 1.147 217 P CA 1.140 64.279 63.100 0.065 0.000 0.790 217 P CB 0.148 31.928 31.700 0.134 0.000 0.780 218 H N -2.754 116.281 119.070 -0.058 0.000 2.462 218 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 218 H C 1.366 176.768 175.328 0.124 0.000 1.049 218 H CA 0.682 56.584 56.048 -0.243 0.000 1.334 218 H CB -1.060 28.120 29.762 -0.969 0.000 1.404 218 H HN 0.081 nan 8.280 nan 0.000 0.544 219 F N 1.784 121.651 119.950 -0.139 0.000 2.325 219 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 219 F C 2.477 178.501 175.800 0.373 0.000 1.090 219 F CA 0.272 58.363 58.000 0.151 0.000 1.392 219 F CB -0.587 38.483 39.000 0.115 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.683 120.170 120.570 0.472 0.000 2.315 220 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 220 I C 2.139 178.407 176.117 0.251 0.000 1.117 220 I CA 1.821 63.216 61.300 0.159 0.000 1.404 220 I CB -0.650 37.284 38.000 -0.110 0.000 1.071 220 I HN 0.004 nan 8.210 nan 0.000 0.419 221 D N 0.452 121.038 120.400 0.311 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.154 178.721 176.300 0.445 0.000 0.982 221 D CA 1.590 55.816 54.000 0.376 0.000 0.828 221 D CB 0.192 41.219 40.800 0.378 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.827 120.988 119.914 0.411 0.000 2.295 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 222 V C 2.346 178.668 176.094 0.380 0.000 1.049 222 V CA 1.540 64.065 62.300 0.375 0.000 1.024 222 V CB -0.766 31.287 31.823 0.383 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.558 120.684 119.950 0.293 0.000 2.102 223 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 223 F C 2.252 178.216 175.800 0.274 0.000 1.105 223 F CA 1.756 59.946 58.000 0.317 0.000 1.239 223 F CB -0.375 38.835 39.000 0.350 0.000 0.991 223 F HN -0.064 nan 8.300 nan 0.000 0.474 224 V N 0.068 120.081 119.914 0.164 0.000 2.287 224 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 224 V C 2.240 178.161 176.094 -0.288 0.000 1.053 224 V CA 2.584 64.838 62.300 -0.076 0.000 1.027 224 V CB -0.981 30.733 31.823 -0.181 0.000 0.646 224 V HN 0.400 nan 8.190 nan 0.000 0.447 225 H N -1.466 117.577 119.070 -0.045 0.000 2.457 225 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 225 H C 1.843 177.103 175.328 -0.114 0.000 1.064 225 H CA 1.825 57.839 56.048 -0.056 0.000 1.330 225 H CB -0.222 29.558 29.762 0.030 0.000 1.395 225 H HN 0.523 nan 8.280 nan 0.000 0.541 226 F N 0.739 120.594 119.950 -0.159 0.000 2.128 226 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 226 F C 2.441 177.967 175.800 -0.455 0.000 1.100 226 F CA 1.434 59.283 58.000 -0.253 0.000 1.260 226 F CB -0.776 38.083 39.000 -0.234 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.180 109.280 108.800 -1.166 0.000 2.440 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G C 1.798 175.879 174.900 -1.366 0.000 1.154 227 G CA 1.455 45.444 45.100 -1.853 0.000 0.767 227 G HN 0.503 nan 8.290 nan 0.000 0.552 228 I N 1.263 121.361 120.570 -0.786 0.000 2.252 228 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 228 I C 3.266 179.220 176.117 -0.271 0.000 1.102 228 I CA 0.966 62.085 61.300 -0.302 0.000 1.385 228 I CB -0.193 37.713 38.000 -0.157 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.175 122.812 122.820 -0.305 0.000 1.933 229 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 229 A C 2.243 179.652 177.584 -0.293 0.000 1.175 229 A CA 2.028 53.932 52.037 -0.222 0.000 0.628 229 A CB -0.603 18.311 19.000 -0.144 0.000 0.814 229 A HN 0.452 nan 8.150 nan 0.000 0.444 230 Q N 0.260 119.735 119.800 -0.542 0.000 2.079 230 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 230 Q C 1.877 177.715 176.000 -0.269 0.000 0.974 230 Q CA 2.177 57.672 55.803 -0.514 0.000 0.840 230 Q CB -0.462 27.704 28.738 -0.953 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.237 115.311 115.700 -0.254 0.000 2.603 231 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 231 S C 1.467 176.024 174.600 -0.071 0.000 0.972 231 S CA 0.663 58.800 58.200 -0.106 0.000 0.935 231 S CB -0.002 63.172 63.200 -0.044 0.000 0.769 231 S HN 0.317 nan 8.310 nan 0.000 0.536 232 S N 1.485 117.128 115.700 -0.095 0.000 2.558 232 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 232 S C 1.190 175.760 174.600 -0.050 0.000 0.975 232 S CA 0.035 58.199 58.200 -0.059 0.000 0.912 232 S CB -0.125 63.041 63.200 -0.058 0.000 0.776 232 S HN 0.790 nan 8.310 nan 0.000 0.526 233 T N 0.303 114.820 114.554 -0.061 0.000 2.855 233 T HA 0.168 4.518 4.350 -0.000 0.000 0.322 233 T C 0.883 175.566 174.700 -0.029 0.000 1.088 233 T CA -0.262 61.810 62.100 -0.046 0.000 1.104 233 T CB 0.803 69.640 68.868 -0.052 0.000 0.996 233 T HN 0.166 nan 8.240 nan 0.000 0.549 234 R N 1.005 121.492 120.500 -0.023 0.000 2.119 234 R HA 0.286 4.626 4.340 -0.000 0.000 0.222 234 R C 1.092 177.386 176.300 -0.010 0.000 1.088 234 R CA 1.037 57.128 56.100 -0.016 0.000 0.984 234 R CB -0.328 29.962 30.300 -0.015 0.000 0.884 234 R HN 0.972 nan 8.270 nan 0.000 0.447 235 G N -2.454 106.341 108.800 -0.009 0.000 2.489 235 G HA2 0.484 4.444 3.960 -0.000 0.000 0.305 235 G HA3 0.484 4.444 3.960 -0.000 0.000 0.305 235 G C -1.071 173.830 174.900 0.001 0.000 1.311 235 G CA -0.412 44.687 45.100 -0.001 0.000 0.813 235 G HN 0.417 nan 8.290 nan 0.000 0.480 236 G N -1.243 107.563 108.800 0.010 0.000 2.336 236 G HA2 0.629 4.589 3.960 -0.000 0.000 0.286 236 G HA3 0.629 4.589 3.960 -0.000 0.000 0.286 236 G C 0.025 174.940 174.900 0.025 0.000 1.269 236 G CA 0.921 46.030 45.100 0.016 0.000 0.873 236 G HN 2.013 nan 8.290 nan 0.000 0.494 237 S N -0.793 114.927 115.700 0.033 0.000 2.634 237 S HA 0.368 4.838 4.470 -0.000 0.000 0.261 237 S C 1.709 176.337 174.600 0.047 0.000 1.271 237 S CA 0.612 58.834 58.200 0.038 0.000 0.985 237 S CB 1.302 64.528 63.200 0.044 0.000 0.968 237 S HN 1.250 nan 8.310 nan 0.000 0.568 238 R N -0.039 120.488 120.500 0.045 0.000 2.115 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.230 238 R C 1.603 177.945 176.300 0.071 0.000 1.111 238 R CA 1.248 57.378 56.100 0.050 0.000 0.976 238 R CB -1.176 29.148 30.300 0.039 0.000 0.870 238 R HN 0.435 nan 8.270 nan 0.000 0.445 239 V N 1.876 121.837 119.914 0.077 0.000 2.427 239 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 239 V C 2.125 178.303 176.094 0.141 0.000 1.051 239 V CA 1.993 64.355 62.300 0.103 0.000 1.048 239 V CB -0.444 31.433 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.176 120.445 120.200 0.115 0.000 2.204 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 240 E C 2.286 178.984 176.600 0.163 0.000 0.989 240 E CA 1.048 57.525 56.400 0.128 0.000 0.824 240 E CB -0.314 29.426 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.076 109.946 108.800 0.116 0.000 2.403 241 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G C 1.575 176.540 174.900 0.108 0.000 1.154 241 G CA 0.215 45.372 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.175 120.469 120.570 0.123 0.000 2.179 242 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 242 I C 2.386 178.590 176.117 0.146 0.000 1.088 242 I CA 1.050 62.420 61.300 0.117 0.000 1.357 242 I CB -0.274 37.795 38.000 0.116 0.000 1.051 242 I HN 0.198 nan 8.210 nan 0.000 0.409 243 F N 1.798 121.796 119.950 0.079 0.000 2.065 243 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 243 F C 2.481 178.351 175.800 0.116 0.000 1.112 243 F CA 1.727 59.791 58.000 0.107 0.000 1.212 243 F CB -0.451 38.607 39.000 0.097 0.000 0.975 243 F HN 0.027 nan 8.300 nan 0.000 0.476 244 A N 0.321 123.230 122.820 0.149 0.000 1.940 244 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 244 A C 2.465 180.062 177.584 0.021 0.000 1.176 244 A CA 1.858 53.931 52.037 0.060 0.000 0.631 244 A CB -1.851 17.212 19.000 0.106 0.000 0.814 244 A HN 0.568 nan 8.150 nan 0.000 0.446 245 G N -0.349 108.463 108.800 0.021 0.000 2.404 245 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 245 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 245 G C 1.548 176.439 174.900 -0.014 0.000 1.174 245 G CA 0.939 46.045 45.100 0.010 0.000 0.780 245 G HN 0.428 nan 8.290 nan 0.000 0.537 246 L N -0.742 120.461 121.223 -0.032 0.000 2.083 246 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 246 L C 2.555 179.382 176.870 -0.071 0.000 1.083 246 L CA 0.817 55.630 54.840 -0.045 0.000 0.752 246 L CB -0.380 41.663 42.059 -0.026 0.000 0.899 246 L HN 0.242 nan 8.230 nan 0.000 0.433 247 F N -0.080 119.672 119.950 -0.329 0.000 2.186 247 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 247 F C 2.429 178.217 175.800 -0.020 0.000 1.090 247 F CA 1.271 59.097 58.000 -0.290 0.000 1.307 247 F CB -0.011 38.591 39.000 -0.663 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.340 119.933 119.600 -0.011 0.000 2.476 248 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 248 M C 1.460 177.708 176.300 -0.086 0.000 1.079 248 M CA 1.057 56.340 55.300 -0.029 0.000 1.104 248 M CB -1.624 30.985 32.600 0.014 0.000 1.409 248 M HN 0.298 nan 8.290 nan 0.000 0.467 249 N N 0.026 118.670 118.700 -0.093 0.000 2.396 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 249 N C 1.617 177.041 175.510 -0.142 0.000 1.028 249 N CA 0.878 53.874 53.050 -0.090 0.000 0.893 249 N CB 0.050 38.501 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.543 123.237 122.820 -0.211 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.576 177.830 177.584 -0.550 0.000 1.163 250 A CA 0.245 52.102 52.037 -0.300 0.000 0.652 250 A CB -0.605 18.256 19.000 -0.232 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.964 120.820 120.300 -0.739 0.000 2.729 251 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 251 Y C 1.328 176.922 175.900 -0.511 0.000 1.208 251 Y CA 0.801 58.397 58.100 -0.840 0.000 1.521 251 Y CB -0.010 38.146 38.460 -0.507 0.000 1.233 251 Y HN 0.520 nan 8.280 nan 0.000 0.539 252 G N 3.498 111.819 108.800 -0.798 0.000 2.132 252 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.234 252 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.234 252 G C -0.005 174.663 174.900 -0.386 0.000 0.989 252 G CA -0.184 44.610 45.100 -0.510 0.000 0.676 252 G HN 1.194 nan 8.290 nan 0.000 0.522 253 A N -0.331 122.259 122.820 -0.385 0.000 2.401 253 A HA 0.763 5.083 4.320 -0.000 0.000 0.259 253 A C 1.850 179.246 177.584 -0.314 0.000 1.103 253 A CA 1.337 53.201 52.037 -0.288 0.000 0.789 253 A CB 0.441 19.312 19.000 -0.215 0.000 1.035 253 A HN 2.310 nan 8.150 nan 0.000 0.491 254 G N 0.988 109.574 108.800 -0.357 0.000 2.143 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 254 G C 0.072 174.483 174.900 -0.816 0.000 0.981 254 G CA 0.545 45.296 45.100 -0.582 0.000 0.665 254 G HN 1.532 nan 8.290 nan 0.000 0.528 255 Q N -1.180 118.309 119.800 -0.519 0.000 2.275 255 Q HA 0.534 4.873 4.340 -0.000 0.000 0.314 255 Q C 0.885 176.669 176.000 -0.359 0.000 0.851 255 Q CA -0.010 55.559 55.803 -0.389 0.000 1.083 255 Q CB 0.493 29.045 28.738 -0.311 0.000 1.341 255 Q HN 0.484 nan 8.270 nan 0.000 0.402 256 V N 0.415 120.049 119.914 -0.466 0.000 2.548 256 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 256 V C 1.839 177.487 176.094 -0.744 0.000 1.055 256 V CA 1.740 63.589 62.300 -0.752 0.000 1.065 256 V CB 0.095 31.244 31.823 -1.124 0.000 0.681 256 V HN 0.547 nan 8.190 nan 0.000 0.462 257 M N -0.880 118.479 119.600 -0.402 0.000 2.213 257 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 257 M C 1.686 178.022 176.300 0.061 0.000 1.062 257 M CA 1.819 57.069 55.300 -0.083 0.000 1.105 257 M CB -0.512 32.117 32.600 0.048 0.000 1.385 257 M HN 0.325 nan 8.290 nan 0.000 0.417 258 L N -0.690 120.518 121.223 -0.024 0.000 2.056 258 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 258 L C 2.306 179.295 176.870 0.198 0.000 1.078 258 L CA 1.807 56.667 54.840 0.033 0.000 0.749 258 L CB -0.549 41.409 42.059 -0.168 0.000 0.901 258 L HN 0.163 nan 8.230 nan 0.000 0.433 259 R N -2.255 118.267 120.500 0.037 0.000 2.093 259 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 259 R C 1.917 178.351 176.300 0.223 0.000 1.101 259 R CA 0.961 57.111 56.100 0.083 0.000 0.979 259 R CB -0.529 29.744 30.300 -0.045 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.111 121.197 121.300 0.012 0.000 2.519 260 W HA 0.183 4.843 4.660 -0.000 0.000 0.266 260 W C 2.006 178.525 176.519 -0.001 0.000 1.253 260 W CA 0.966 58.296 57.345 -0.024 0.000 1.274 260 W CB -1.024 28.386 29.460 -0.084 0.000 1.114 260 W HN 0.213 nan 8.180 nan 0.000 0.596 261 G N 0.032 109.014 108.800 0.304 0.000 2.402 261 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 261 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 261 G C 1.516 176.545 174.900 0.214 0.000 1.162 261 G CA 1.349 46.614 45.100 0.274 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.741 120.779 119.914 0.207 0.000 2.427 262 V HA -0.092 4.027 4.120 -0.000 0.000 0.248 262 V C 2.631 178.774 176.094 0.082 0.000 1.051 262 V CA 1.420 63.780 62.300 0.100 0.000 1.048 262 V CB -0.390 31.506 31.823 0.122 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.230 122.520 121.223 0.111 0.000 2.017 263 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 263 L C 2.494 179.383 176.870 0.031 0.000 1.073 263 L CA 2.373 57.254 54.840 0.068 0.000 0.745 263 L CB -0.959 41.148 42.059 0.079 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.386 122.452 122.820 0.030 0.000 1.940 264 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 264 A C 2.456 180.060 177.584 0.033 0.000 1.176 264 A CA 2.074 54.117 52.037 0.009 0.000 0.631 264 A CB -0.717 18.269 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.145 120.281 120.400 0.045 0.000 2.057 265 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 265 K C 2.071 178.683 176.600 0.020 0.000 1.050 265 K CA 1.695 58.001 56.287 0.032 0.000 0.935 265 K CB -0.329 32.177 32.500 0.011 0.000 0.715 265 K HN 0.384 nan 8.250 nan 0.000 0.439 266 S N 1.040 116.752 115.700 0.019 0.000 2.382 266 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 266 S C 1.868 176.476 174.600 0.013 0.000 1.027 266 S CA 1.441 59.648 58.200 0.013 0.000 0.991 266 S CB -0.202 63.006 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.803 119.121 119.914 0.017 0.000 3.461 267 V HA 0.276 4.396 4.120 -0.000 0.000 0.267 267 V C 0.214 176.345 176.094 0.062 0.000 1.186 267 V CA 0.110 62.423 62.300 0.021 0.000 1.154 267 V CB -1.051 30.773 31.823 0.002 0.000 0.802 267 V HN 0.449 nan 8.190 nan 0.000 0.474 268 K N 1.577 122.013 120.400 0.061 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.027 176.702 176.600 0.125 0.000 1.004 268 K CA 0.909 57.239 56.287 0.072 0.000 0.764 268 K CB -1.987 30.551 32.500 0.063 0.000 1.373 268 K HN 0.712 nan 8.250 nan 0.000 0.458 269 N N 2.084 120.845 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.273 176.677 175.510 -0.176 0.000 1.222 269 N CA -0.030 53.074 53.050 0.089 0.000 0.930 269 N CB 0.525 39.056 38.487 0.073 0.000 1.083 269 N HN 0.164 nan 8.380 nan 0.000 0.476 270 I N 3.697 123.872 120.570 -0.657 0.000 2.236 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 270 I C 2.012 177.962 176.117 -0.278 0.000 1.102 270 I CA 1.168 62.112 61.300 -0.593 0.000 1.365 270 I CB -0.523 36.885 38.000 -0.987 0.000 1.051 270 I HN 0.639 nan 8.210 nan 0.000 0.420 271 M N -0.671 118.793 119.600 -0.226 0.000 2.629 271 M HA -0.137 4.343 4.480 -0.000 0.000 0.257 271 M C 1.955 178.264 176.300 0.015 0.000 1.071 271 M CA 0.836 56.089 55.300 -0.079 0.000 1.077 271 M CB -1.142 31.410 32.600 -0.079 0.000 1.423 271 M HN 0.141 nan 8.290 nan 0.000 0.508 272 L N -0.411 120.818 121.223 0.010 0.000 2.217 272 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 272 L C 2.326 179.243 176.870 0.079 0.000 1.107 272 L CA 1.360 56.252 54.840 0.087 0.000 0.783 272 L CB -1.711 40.398 42.059 0.083 0.000 0.919 272 L HN 0.316 nan 8.230 nan 0.000 0.442 273 G N -2.608 106.210 108.800 0.029 0.000 2.920 273 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G C 0.795 175.709 174.900 0.023 0.000 1.159 273 G CA -0.245 44.861 45.100 0.010 0.000 0.784 273 G HN 0.390 nan 8.290 nan 0.000 0.535 274 H N 0.746 119.800 119.070 -0.028 0.000 2.972 274 H HA 0.192 4.748 4.556 -0.000 0.000 0.343 274 H C 1.718 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.289 56.318 56.048 -0.032 0.000 1.412 274 H CB 1.312 31.056 29.762 -0.029 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.642 126.085 122.820 -0.628 0.000 1.917 275 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 275 A C 2.536 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.418 54.231 52.037 -0.372 0.000 0.633 275 A CB -0.928 17.829 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.959 114.672 115.700 -0.116 0.000 2.453 276 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 276 S C 1.624 176.267 174.600 0.070 0.000 1.005 276 S CA 1.183 59.326 58.200 -0.095 0.000 0.949 276 S CB -0.454 62.461 63.200 -0.475 0.000 0.774 276 S HN 0.252 nan 8.310 nan 0.000 0.510 277 V N 1.427 121.454 119.914 0.189 0.000 2.535 277 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 277 V C 2.881 179.052 176.094 0.127 0.000 1.045 277 V CA 1.247 63.691 62.300 0.241 0.000 1.058 277 V CB -0.673 31.312 31.823 0.270 0.000 0.689 277 V HN 0.401 nan 8.190 nan 0.000 0.461 278 Q N 0.188 120.023 119.800 0.059 0.000 2.224 278 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 278 Q C 2.390 178.385 176.000 -0.008 0.000 0.970 278 Q CA 1.648 57.452 55.803 0.001 0.000 0.865 278 Q CB -0.537 28.186 28.738 -0.026 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.937 123.770 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.863 179.472 177.584 0.041 0.000 1.169 279 A CA 1.300 53.358 52.037 0.034 0.000 0.635 279 A CB -0.244 18.794 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.760 119.473 120.200 0.055 0.000 2.285 280 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 280 E C 1.796 178.254 176.600 -0.235 0.000 0.997 280 E CA 0.411 56.804 56.400 -0.011 0.000 0.845 280 E CB -0.188 29.567 29.700 0.092 0.000 0.782 280 E HN 0.410 nan 8.360 nan 0.000 0.491 281 M N 1.050 120.529 119.600 -0.202 0.000 2.116 281 M HA -0.278 4.202 4.480 -0.000 0.000 0.255 281 M C 2.194 178.350 176.300 -0.239 0.000 1.075 281 M CA 1.609 56.750 55.300 -0.266 0.000 1.087 281 M CB -0.901 31.598 32.600 -0.169 0.000 1.340 281 M HN 0.190 nan 8.290 nan 0.000 0.402 282 E N 0.037 120.148 120.200 -0.148 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.808 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.691 58.032 56.400 -0.098 0.000 0.801 282 E CB 0.088 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.603 nan 8.360 nan 0.000 0.453 283 Q N -0.233 119.476 119.800 -0.152 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.272 178.059 176.000 -0.355 0.000 0.946 283 Q CA 1.153 56.883 55.803 -0.121 0.000 0.877 283 Q CB 0.075 28.887 28.738 0.123 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.827 116.650 119.914 -0.728 0.000 2.548 284 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 284 V C 1.862 177.856 176.094 -0.166 0.000 1.055 284 V CA 1.164 63.036 62.300 -0.712 0.000 1.065 284 V CB -0.581 30.617 31.823 -1.041 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.802 120.619 119.914 -0.162 0.000 2.427 285 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 285 V C 2.760 178.891 176.094 0.062 0.000 1.051 285 V CA 2.376 64.658 62.300 -0.030 0.000 1.048 285 V CB -0.720 31.055 31.823 -0.080 0.000 0.666 285 V HN 0.617 nan 8.190 nan 0.000 0.456 286 E N -0.162 120.057 120.200 0.031 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.141 0.000 1.004 286 E CA 1.794 58.238 56.400 0.075 0.000 0.805 286 E CB -0.374 29.362 29.700 0.059 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.085 119.923 119.914 0.157 0.000 2.358 287 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 287 V C 1.762 177.919 176.094 0.105 0.000 1.047 287 V CA 1.619 64.030 62.300 0.185 0.000 1.035 287 V CB -0.478 31.469 31.823 0.206 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.176 121.524 120.300 0.080 0.000 2.181 288 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 288 Y C 2.688 178.614 175.900 0.044 0.000 1.146 288 Y CA 2.379 60.507 58.100 0.047 0.000 1.164 288 Y CB -0.201 38.263 38.460 0.007 0.000 0.982 288 Y HN 0.362 nan 8.280 nan 0.000 0.515 289 E N -1.423 118.896 120.200 0.199 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.690 178.377 176.600 0.146 0.000 0.985 289 E CA 1.077 57.561 56.400 0.139 0.000 0.814 289 E CB -0.305 29.462 29.700 0.110 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.186 121.505 120.300 0.032 0.000 2.200 290 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 290 Y C 2.129 178.019 175.900 -0.016 0.000 1.137 290 Y CA 1.154 59.262 58.100 0.014 0.000 1.163 290 Y CB -0.468 38.005 38.460 0.022 0.000 0.988 290 Y HN -0.036 nan 8.280 nan 0.000 0.518 291 A N 0.058 122.775 122.820 -0.171 0.000 1.930 291 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 291 A C 2.119 179.596 177.584 -0.178 0.000 1.175 291 A CA 1.783 53.653 52.037 -0.278 0.000 0.627 291 A CB -0.662 18.218 19.000 -0.201 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.637 119.129 119.800 -0.057 0.000 2.119 292 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 292 Q C 2.213 178.191 176.000 -0.037 0.000 0.972 292 Q CA 1.606 57.401 55.803 -0.014 0.000 0.847 292 Q CB -0.136 28.625 28.738 0.039 0.000 0.903 292 Q HN 0.675 nan 8.270 nan 0.000 0.433 293 K N 0.816 121.191 120.400 -0.042 0.000 2.026 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 293 K C 1.945 178.498 176.600 -0.078 0.000 1.048 293 K CA 1.051 57.324 56.287 -0.025 0.000 0.929 293 K CB -0.078 32.450 32.500 0.046 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.112 121.209 121.223 -0.209 0.000 2.093 294 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 294 L C 1.667 178.442 176.870 -0.158 0.000 1.085 294 L CA 0.940 55.634 54.840 -0.244 0.000 0.755 294 L CB -0.864 40.887 42.059 -0.513 0.000 0.904 294 L HN 0.615 nan 8.230 nan 0.000 0.435 295 G N -0.120 108.601 108.800 -0.130 0.000 2.556 295 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G C 0.885 175.783 174.900 -0.003 0.000 1.177 295 G CA 0.081 45.155 45.100 -0.044 0.000 0.978 295 G HN 0.368 nan 8.290 nan 0.000 0.554 296 G N -0.238 108.611 108.800 0.082 0.000 2.450 296 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.220 296 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.220 296 G C 1.433 176.425 174.900 0.153 0.000 1.130 296 G CA 1.734 46.971 45.100 0.228 0.000 0.760 296 G HN 0.931 nan 8.290 nan 0.000 0.557 297 E N 0.411 120.626 120.200 0.024 0.000 2.097 297 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 297 E C 2.747 179.205 176.600 -0.237 0.000 1.000 297 E CA 1.009 57.409 56.400 0.001 0.000 0.804 297 E CB -0.223 29.481 29.700 0.007 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.488 122.952 122.820 -0.594 0.000 2.070 298 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 298 A C 2.270 179.470 177.584 -0.640 0.000 1.159 298 A CA 1.374 52.813 52.037 -0.997 0.000 0.656 298 A CB -0.877 17.637 19.000 -0.810 0.000 0.800 298 A HN 0.447 nan 8.150 nan 0.000 0.453 299 G N -0.926 107.446 108.800 -0.714 0.000 2.440 299 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 299 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 299 G C 0.947 175.290 174.900 -0.928 0.000 1.154 299 G CA 1.082 45.375 45.100 -1.346 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.088 118.722 119.950 -0.234 0.000 2.647 300 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 300 F C 1.464 177.322 175.800 0.097 0.000 1.106 300 F CA -1.043 56.913 58.000 -0.073 0.000 1.313 300 F CB 0.370 39.329 39.000 -0.068 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.341 119.948 120.300 -0.019 0.000 2.274 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 301 Y C 2.135 177.960 175.900 -0.125 0.000 1.145 301 Y CA 1.408 59.475 58.100 -0.055 0.000 1.203 301 Y CB -0.684 37.714 38.460 -0.103 0.000 0.984 301 Y HN 0.195 nan 8.280 nan 0.000 0.533 302 H N -2.150 116.968 119.070 0.080 0.000 2.486 302 H HA 0.079 4.635 4.556 -0.000 0.000 0.287 302 H C 2.089 177.434 175.328 0.028 0.000 1.010 302 H CA 0.883 56.947 56.048 0.027 0.000 1.324 302 H CB -0.141 29.610 29.762 -0.018 0.000 1.446 302 H HN 0.136 nan 8.280 nan 0.000 0.537 303 I N 0.492 121.151 120.570 0.147 0.000 2.099 303 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 303 I C 0.256 176.436 176.117 0.105 0.000 1.066 303 I CA 1.043 62.414 61.300 0.119 0.000 1.324 303 I CB -0.225 37.880 38.000 0.175 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.653 122.955 121.223 0.131 0.000 2.331 304 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 304 L C 0.339 177.241 176.870 0.053 0.000 1.106 304 L CA -0.052 54.853 54.840 0.108 0.000 0.824 304 L CB -0.161 41.980 42.059 0.136 0.000 1.142 304 L HN 0.157 nan 8.230 nan 0.000 0.443 305 N N 2.961 121.687 118.700 0.043 0.000 3.027 305 N HA -0.038 4.702 4.740 -0.000 0.000 0.309 305 N C -0.263 175.206 175.510 -0.070 0.000 1.222 305 N CA 0.040 53.085 53.050 -0.008 0.000 1.187 305 N CB -0.203 38.296 38.487 0.020 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.820 120.428 118.700 -0.154 0.000 2.483 306 N HA 0.035 4.775 4.740 -0.000 0.000 0.264 306 N C -1.513 173.829 175.510 -0.279 0.000 1.197 306 N CA -1.185 51.688 53.050 -0.295 0.000 0.927 306 N CB 1.398 39.499 38.487 -0.643 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.072 nan 4.420 nan 0.000 0.218 307 P C 0.481 177.704 177.300 -0.129 0.000 1.148 307 P CA 1.540 64.558 63.100 -0.137 0.000 0.822 307 P CB 0.301 31.943 31.700 -0.097 0.000 0.784 308 K N -0.647 119.647 120.400 -0.177 0.000 2.504 308 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 308 K C 1.933 178.582 176.600 0.080 0.000 1.036 308 K CA 0.641 56.919 56.287 -0.016 0.000 0.984 308 K CB -0.422 32.142 32.500 0.105 0.000 0.788 308 K HN 0.029 nan 8.250 nan 0.000 0.488 309 A N 0.943 123.697 122.820 -0.110 0.000 1.978 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 309 A C 2.032 179.583 177.584 -0.056 0.000 1.170 309 A CA 1.879 53.801 52.037 -0.191 0.000 0.636 309 A CB -0.464 18.103 19.000 -0.721 0.000 0.810 309 A HN 0.218 nan 8.150 nan 0.000 0.448 310 S N 0.015 115.705 115.700 -0.018 0.000 2.399 310 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 310 S C 1.649 176.297 174.600 0.079 0.000 1.022 310 S CA 1.369 59.593 58.200 0.039 0.000 0.983 310 S CB -0.442 62.760 63.200 0.002 0.000 0.803 310 S HN 0.548 nan 8.310 nan 0.000 0.480 311 L N 0.741 122.033 121.223 0.114 0.000 2.275 311 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 311 L C 1.630 178.632 176.870 0.220 0.000 1.119 311 L CA 0.789 55.707 54.840 0.130 0.000 0.790 311 L CB -0.496 41.632 42.059 0.114 0.000 0.919 311 L HN 0.279 nan 8.230 nan 0.000 0.443 312 L N -1.213 120.161 121.223 0.252 0.000 2.591 312 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 312 L C 1.307 178.256 176.870 0.132 0.000 1.133 312 L CA -0.196 54.761 54.840 0.196 0.000 0.880 312 L CB -0.075 42.083 42.059 0.165 0.000 1.033 312 L HN 0.071 nan 8.230 nan 0.000 0.450 313 S N 0.061 115.842 115.700 0.134 0.000 2.549 313 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 313 S C 0.900 175.578 174.600 0.130 0.000 1.321 313 S CA -0.387 57.873 58.200 0.100 0.000 1.054 313 S CB 0.737 63.971 63.200 0.057 0.000 0.899 313 S HN 0.258 nan 8.310 nan 0.000 0.497 314 L N 4.078 125.416 121.223 0.192 0.000 2.664 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 314 L C 2.174 179.215 176.870 0.286 0.000 1.113 314 L CA 0.103 55.196 54.840 0.421 0.000 0.896 314 L CB -0.349 42.015 42.059 0.510 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.242 114.858 114.554 0.103 0.000 2.849 315 T HA -0.240 4.110 4.350 -0.000 0.000 0.270 315 T C 1.740 176.395 174.700 -0.074 0.000 1.066 315 T CA 1.599 63.724 62.100 0.040 0.000 1.130 315 T CB -0.196 68.684 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.479 120.118 119.800 -0.269 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.265 175.385 176.000 -0.583 0.000 0.979 316 Q CA 0.847 56.358 55.803 -0.488 0.000 0.911 316 Q CB -0.527 27.807 28.738 -0.674 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.767 121.769 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.801 174.049 175.800 0.082 0.000 1.083 317 F CA -3.075 54.988 58.000 0.105 0.000 1.176 317 F CB 1.230 40.347 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.303 178.593 177.300 -0.017 0.000 1.153 318 P CA 1.958 65.014 63.100 -0.073 0.000 0.858 318 P CB 0.189 31.725 31.700 -0.273 0.000 0.789 319 H N -1.397 117.806 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.123 177.592 175.328 0.236 0.000 1.078 319 H CA 1.031 57.199 56.048 0.200 0.000 1.323 319 H CB -1.368 28.516 29.762 0.203 0.000 1.381 319 H HN 0.114 nan 8.280 nan 0.000 0.498 320 F N 1.952 122.059 119.950 0.263 0.000 2.134 320 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 320 F C 2.532 178.456 175.800 0.207 0.000 1.097 320 F CA 1.157 59.278 58.000 0.200 0.000 1.264 320 F CB -0.277 38.820 39.000 0.161 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.384 115.430 115.700 0.190 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.216 176.862 174.600 0.077 0.000 1.027 321 S CA 1.438 59.696 58.200 0.097 0.000 0.991 321 S CB -0.480 62.834 63.200 0.190 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.713 116.485 115.700 0.120 0.000 2.355 322 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 322 S C 2.021 176.707 174.600 0.142 0.000 1.031 322 S CA 1.142 59.446 58.200 0.173 0.000 0.993 322 S CB -0.530 62.774 63.200 0.174 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.722 121.660 119.914 0.040 0.000 2.427 323 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 323 V C 2.001 178.032 176.094 -0.104 0.000 1.051 323 V CA 1.605 63.884 62.300 -0.034 0.000 1.048 323 V CB -0.441 31.371 31.823 -0.018 0.000 0.666 323 V HN 0.356 nan 8.190 nan 0.000 0.456 324 V N 0.018 119.818 119.914 -0.190 0.000 2.343 324 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 324 V C 2.501 178.568 176.094 -0.045 0.000 1.051 324 V CA 2.298 64.485 62.300 -0.188 0.000 1.036 324 V CB -0.481 31.127 31.823 -0.358 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.120 121.388 121.223 0.076 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.428 179.339 176.870 0.068 0.000 1.094 325 L CA 1.967 56.923 54.840 0.194 0.000 0.763 325 L CB -1.152 41.137 42.059 0.384 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.149 108.591 108.800 -0.100 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.327 175.998 174.900 -0.381 0.000 1.188 326 G CA 0.942 45.694 45.100 -0.581 0.000 0.783 326 G HN 0.401 nan 8.290 nan 0.000 0.537 327 N N 0.998 119.556 118.700 -0.237 0.000 2.149 327 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 327 N C 2.314 177.653 175.510 -0.285 0.000 1.019 327 N CA 1.739 54.669 53.050 -0.200 0.000 0.857 327 N CB -0.313 38.093 38.487 -0.135 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.169 122.412 122.820 -0.398 0.000 1.969 328 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.478 0.000 1.169 328 A CA 1.671 53.307 52.037 -0.669 0.000 0.635 328 A CB -0.954 17.311 19.000 -1.224 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.637 121.988 122.820 -0.326 0.000 1.930 329 A HA 0.260 4.580 4.320 -0.000 0.000 0.215 329 A C 2.351 179.816 177.584 -0.199 0.000 1.176 329 A CA 1.530 53.442 52.037 -0.208 0.000 0.632 329 A CB -1.181 17.733 19.000 -0.144 0.000 0.819 329 A HN 0.654 nan 8.150 nan 0.000 0.445 330 G N -0.536 108.125 108.800 -0.232 0.000 2.422 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G C 1.149 175.954 174.900 -0.159 0.000 1.140 330 G CA 0.918 45.909 45.100 -0.182 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.797 121.909 121.223 -0.184 0.000 2.599 331 L HA 0.308 4.647 4.340 -0.000 0.000 0.230 331 L C 2.001 178.783 176.870 -0.148 0.000 1.141 331 L CA 0.447 55.190 54.840 -0.163 0.000 0.877 331 L CB -0.564 41.386 42.059 -0.183 0.000 1.009 331 L HN 0.370 nan 8.230 nan 0.000 0.447 332 G N 0.627 109.335 108.800 -0.153 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.900 175.730 174.900 -0.117 0.000 1.047 332 G CA 0.760 45.791 45.100 -0.114 0.000 0.869 332 G HN 0.562 nan 8.290 nan 0.000 0.502 333 I N -2.753 117.699 120.570 -0.197 0.000 3.941 333 I HA 0.478 4.648 4.170 -0.000 0.000 0.321 333 I C 1.577 177.608 176.117 -0.144 0.000 1.284 333 I CA 0.250 61.442 61.300 -0.180 0.000 1.226 333 I CB -0.085 37.788 38.000 -0.211 0.000 1.045 333 I HN 0.425 nan 8.210 nan 0.000 0.420 334 M N 0.949 120.422 119.600 -0.211 0.000 2.513 334 M HA 0.805 5.285 4.480 -0.000 0.000 0.250 334 M C 0.495 176.852 176.300 0.095 0.000 1.145 334 M CA -0.119 55.168 55.300 -0.022 0.000 0.948 334 M CB 0.335 32.878 32.600 -0.094 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.190 110.110 108.800 0.199 0.000 3.307 335 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G C -0.747 174.238 174.900 0.142 0.000 0.983 335 G CA -0.524 44.668 45.100 0.154 0.000 0.804 335 G HN 0.855 nan 8.290 nan 0.000 0.531 336 E N 1.650 121.931 120.200 0.135 0.000 2.028 336 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 336 E C -0.233 176.472 176.600 0.175 0.000 1.171 336 E CA -0.657 55.820 56.400 0.128 0.000 1.186 336 E CB 0.079 29.825 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.903 122.268 120.300 0.109 0.000 2.436 337 Y HA 0.067 4.617 4.550 -0.000 0.000 0.336 337 Y C 0.894 176.847 175.900 0.088 0.000 1.049 337 Y CA 0.047 58.226 58.100 0.130 0.000 1.294 337 Y CB 0.482 39.101 38.460 0.265 0.000 1.179 337 Y HN 0.178 nan 8.280 nan 0.000 0.520 338 R N 3.959 124.231 120.500 -0.380 0.000 2.391 338 R HA 0.123 4.463 4.340 -0.000 0.000 0.225 338 R C 0.522 176.534 176.300 -0.480 0.000 1.079 338 R CA 0.346 56.242 56.100 -0.339 0.000 1.147 338 R CB -0.251 29.925 30.300 -0.207 0.000 1.103 338 R HN 0.809 nan 8.270 nan 0.000 0.499 339 G N 0.338 108.653 108.800 -0.809 0.000 2.353 339 G HA2 0.223 4.183 3.960 -0.000 0.000 0.284 339 G HA3 0.223 4.183 3.960 -0.000 0.000 0.284 339 G C -0.436 174.383 174.900 -0.135 0.000 1.172 339 G CA -0.181 44.641 45.100 -0.463 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.343 118.833 114.554 -0.106 0.000 2.797 340 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 340 T C -2.252 172.392 174.700 -0.094 0.000 0.991 340 T CA -0.918 61.111 62.100 -0.119 0.000 0.979 340 T CB 2.039 70.839 68.868 -0.114 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.338 nan 4.420 nan 0.000 0.281 341 P C 0.450 177.710 177.300 -0.066 0.000 1.252 341 P CA -0.524 62.515 63.100 -0.100 0.000 0.778 341 P CB 1.412 32.978 31.700 -0.223 0.000 0.895 342 R N 1.486 121.976 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.941 177.244 176.300 0.004 0.000 1.100 342 R CA 0.760 56.849 56.100 -0.018 0.000 0.980 342 R CB 0.025 30.308 30.300 -0.028 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.871 119.597 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.132 175.694 175.510 0.087 0.000 0.971 343 N CA 0.017 53.122 53.050 0.091 0.000 0.938 343 N CB 1.850 40.452 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.481 122.315 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.677 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.717 57.557 55.803 0.063 0.000 0.840 344 Q CB 0.187 28.938 28.738 0.022 0.000 0.898 344 Q HN 0.589 nan 8.270 nan 0.000 0.430 345 D N -0.295 120.151 120.400 0.076 0.000 2.117 345 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 345 D C 1.843 178.160 176.300 0.028 0.000 0.987 345 D CA 1.029 55.058 54.000 0.048 0.000 0.829 345 D CB -0.015 40.797 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.063 121.175 121.223 0.026 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.497 179.397 176.870 0.050 0.000 1.086 346 L CA 0.735 55.566 54.840 -0.016 0.000 0.760 346 L CB -0.296 41.759 42.059 -0.007 0.000 0.910 346 L HN 0.047 nan 8.230 nan 0.000 0.437 347 Y N 0.795 121.088 120.300 -0.012 0.000 2.114 347 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 347 Y C 2.304 178.197 175.900 -0.011 0.000 1.143 347 Y CA 1.870 59.966 58.100 -0.007 0.000 1.135 347 Y CB -0.148 38.316 38.460 0.007 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.328 120.796 120.400 0.112 0.000 2.144 348 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.459 55.468 54.000 0.016 0.000 0.834 348 D CB -0.485 40.371 40.800 0.093 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.026 123.826 122.820 -0.033 0.000 1.930 349 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 349 A C 2.303 179.866 177.584 -0.035 0.000 1.175 349 A CA 1.860 53.878 52.037 -0.031 0.000 0.627 349 A CB -0.452 18.523 19.000 -0.042 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.482 122.290 122.820 -0.080 0.000 1.929 350 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 350 A C 2.135 179.650 177.584 -0.116 0.000 1.176 350 A CA 1.642 53.632 52.037 -0.078 0.000 0.628 350 A CB -0.360 18.575 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.047 120.203 120.400 -0.249 0.000 2.057 351 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 351 K C 2.172 178.686 176.600 -0.143 0.000 1.049 351 K CA 1.201 57.319 56.287 -0.282 0.000 0.931 351 K CB -0.294 31.945 32.500 -0.434 0.000 0.714 351 K HN 0.367 nan 8.250 nan 0.000 0.440 352 A N 0.338 123.107 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.077 179.656 177.584 -0.008 0.000 1.186 352 A CA 1.394 53.409 52.037 -0.036 0.000 0.620 352 A CB -0.878 18.118 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.509 120.758 120.300 -0.085 0.000 2.242 353 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 353 Y C 2.612 178.465 175.900 -0.078 0.000 1.137 353 Y CA 1.097 59.156 58.100 -0.069 0.000 1.181 353 Y CB -0.383 38.041 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.028 122.756 122.820 -0.060 0.000 1.969 354 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 354 A C 2.045 179.524 177.584 -0.175 0.000 1.169 354 A CA 1.775 53.733 52.037 -0.132 0.000 0.635 354 A CB -0.599 18.335 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.564 119.544 120.200 -0.152 0.000 2.150 355 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 355 E C 2.164 178.673 176.600 -0.151 0.000 0.985 355 E CA 1.076 57.397 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.539 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.049 119.727 119.800 -0.204 0.000 2.245 356 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 356 Q C 2.141 177.974 176.000 -0.278 0.000 0.955 356 Q CA 0.496 56.163 55.803 -0.227 0.000 0.870 356 Q CB 0.178 28.767 28.738 -0.248 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.914 121.925 121.223 -0.353 0.000 2.093 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 357 L C 1.892 178.656 176.870 -0.175 0.000 1.085 357 L CA 1.202 55.863 54.840 -0.299 0.000 0.755 357 L CB -0.177 41.704 42.059 -0.296 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.106 119.204 120.400 -0.150 0.000 2.522 358 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 358 K C 1.132 177.679 176.600 -0.090 0.000 1.026 358 K CA 0.552 56.775 56.287 -0.107 0.000 1.119 358 K CB 0.331 32.773 32.500 -0.097 0.000 0.856 358 K HN 0.088 nan 8.250 nan 0.000 0.513 359 E N 0.167 120.307 120.200 -0.098 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.113 176.671 176.600 -0.070 0.000 0.851 359 E CA 0.084 56.437 56.400 -0.077 0.000 1.059 359 E CB 0.403 30.057 29.700 -0.077 0.000 1.065 359 E HN 0.275 nan 8.360 nan 0.000 0.512 360 N N -0.144 118.506 118.700 -0.084 0.000 2.460 360 N HA 0.472 5.212 4.740 -0.000 0.000 0.296 360 N C 0.004 175.478 175.510 -0.061 0.000 1.319 360 N CA 0.744 53.752 53.050 -0.069 0.000 0.945 360 N CB 0.421 38.861 38.487 -0.080 0.000 1.096 360 N HN 0.085 nan 8.380 nan 0.000 0.538 361 G N -0.295 108.473 108.800 -0.052 0.000 2.344 361 G HA2 0.079 4.039 3.960 -0.000 0.000 0.252 361 G HA3 0.079 4.039 3.960 -0.000 0.000 0.252 361 G C -1.191 173.684 174.900 -0.042 0.000 1.415 361 G CA -0.727 44.343 45.100 -0.050 0.000 1.224 361 G HN 0.309 nan 8.290 nan 0.000 0.616 362 V N 3.647 123.537 119.914 -0.039 0.000 2.532 362 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 362 V C 0.945 176.991 176.094 -0.081 0.000 1.041 362 V CA -1.267 61.014 62.300 -0.031 0.000 0.926 362 V CB 1.721 33.544 31.823 0.001 0.000 0.992 362 V HN 0.584 nan 8.190 nan 0.000 0.457 363 I N 3.392 123.880 120.570 -0.136 0.000 2.533 363 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 363 I C 0.370 176.227 176.117 -0.433 0.000 1.109 363 I CA 0.191 61.272 61.300 -0.364 0.000 1.412 363 I CB 0.018 37.649 38.000 -0.614 0.000 1.396 363 I HN 0.631 nan 8.210 nan 0.000 0.543 364 N N 5.947 124.442 118.700 -0.340 0.000 2.558 364 N HA 0.144 4.884 4.740 -0.000 0.000 0.233 364 N C 0.357 175.730 175.510 -0.228 0.000 1.038 364 N CA -0.230 52.707 53.050 -0.189 0.000 0.934 364 N CB 0.280 38.714 38.487 -0.087 0.000 1.175 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.595 120.893 120.300 -0.003 0.000 2.509 365 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 365 Y C 2.364 178.262 175.900 -0.003 0.000 1.133 365 Y CA 0.752 58.850 58.100 -0.003 0.000 1.283 365 Y CB -0.003 38.455 38.460 -0.003 0.000 1.001 365 Y HN 0.570 nan 8.280 nan 0.000 0.555 366 S N -1.271 114.497 115.700 0.112 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.882 176.503 174.600 0.034 0.000 1.005 366 S CA 1.007 59.246 58.200 0.066 0.000 0.949 366 S CB -0.977 62.253 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.523 121.444 119.914 0.012 0.000 2.307 367 V HA 0.041 4.161 4.120 -0.000 0.000 0.245 367 V C 1.206 177.302 176.094 0.003 0.000 1.045 367 V CA 0.908 63.206 62.300 -0.004 0.000 1.024 367 V CB -0.993 30.813 31.823 -0.027 0.000 0.651 367 V HN 0.377 nan 8.190 nan 0.000 0.449 368 L N 0.800 122.030 121.223 0.010 0.000 2.439 368 L HA 0.142 4.482 4.340 -0.000 0.000 0.269 368 L C 0.275 177.163 176.870 0.030 0.000 1.179 368 L CA 0.437 55.289 54.840 0.020 0.000 0.828 368 L CB -0.178 41.901 42.059 0.033 0.000 1.106 368 L HN 0.133 nan 8.230 nan 0.000 0.467 369 D N 2.502 122.915 120.400 0.022 0.000 3.032 369 D HA 0.237 4.877 4.640 -0.000 0.000 0.241 369 D C -0.369 175.945 176.300 0.024 0.000 1.196 369 D CA 0.049 54.061 54.000 0.020 0.000 0.927 369 D CB -0.290 40.518 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.412 121.656 121.223 0.035 0.000 2.416 370 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 370 L C 1.471 178.354 176.870 0.022 0.000 1.161 370 L CA 0.069 54.930 54.840 0.035 0.000 0.845 370 L CB 0.860 42.952 42.059 0.055 0.000 1.119 370 L HN 0.162 nan 8.230 nan 0.000 0.464 371 T N 0.952 115.515 114.554 0.015 0.000 3.244 371 T HA 0.212 4.562 4.350 -0.000 0.000 0.186 371 T C 0.480 175.182 174.700 0.003 0.000 0.768 371 T CA 0.147 62.252 62.100 0.008 0.000 2.211 371 T CB -0.007 68.864 68.868 0.006 0.000 2.114 371 T HN 0.607 nan 8.240 nan 0.000 0.420 372 A N 1.930 124.750 122.820 -0.000 0.000 2.376 372 A HA 0.418 4.738 4.320 -0.000 0.000 0.298 372 A C -0.104 177.474 177.584 -0.010 0.000 1.271 372 A CA -0.235 51.799 52.037 -0.006 0.000 0.926 372 A CB -0.571 18.426 19.000 -0.006 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.712 121.901 120.200 -0.018 0.000 2.194 373 E HA 0.239 4.589 4.350 -0.000 0.000 0.284 373 E C 0.240 176.815 176.600 -0.042 0.000 1.035 373 E CA -0.018 56.363 56.400 -0.033 0.000 0.836 373 E CB 0.562 30.232 29.700 -0.050 0.000 1.070 373 E HN 0.739 nan 8.360 nan 0.000 0.401 374 E N 4.151 124.326 120.200 -0.040 0.000 2.758 374 E HA 0.094 4.444 4.350 -0.000 0.000 0.215 374 E C 0.758 177.329 176.600 -0.048 0.000 0.985 374 E CA 0.089 56.465 56.400 -0.039 0.000 1.102 374 E CB 0.403 30.088 29.700 -0.024 0.000 1.042 374 E HN 0.648 nan 8.360 nan 0.000 0.480 375 L N 0.617 121.799 121.223 -0.068 0.000 2.201 375 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 375 L C 1.898 178.708 176.870 -0.100 0.000 1.105 375 L CA 1.067 55.861 54.840 -0.076 0.000 0.775 375 L CB -0.134 41.870 42.059 -0.092 0.000 0.913 375 L HN 0.141 nan 8.230 nan 0.000 0.440 376 E N 0.429 120.554 120.200 -0.124 0.000 2.204 376 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 376 E C 2.233 178.795 176.600 -0.064 0.000 0.990 376 E CA 1.028 57.361 56.400 -0.112 0.000 0.821 376 E CB -0.109 29.523 29.700 -0.114 0.000 0.750 376 E HN 0.537 nan 8.360 nan 0.000 0.477 377 A N 0.863 123.653 122.820 -0.051 0.000 2.021 377 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 377 A C 2.076 179.645 177.584 -0.024 0.000 1.163 377 A CA 0.411 52.428 52.037 -0.033 0.000 0.676 377 A CB -0.225 18.758 19.000 -0.027 0.000 0.818 377 A HN 0.098 nan 8.150 nan 0.000 0.453 378 I N -0.869 119.686 120.570 -0.025 0.000 2.394 378 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 378 I C 0.985 177.098 176.117 -0.008 0.000 1.136 378 I CA 1.217 62.510 61.300 -0.013 0.000 1.425 378 I CB 0.018 38.014 38.000 -0.007 0.000 1.079 378 I HN 0.186 nan 8.210 nan 0.000 0.425 379 K N 0.000 120.391 120.400 -0.014 0.000 2.780 379 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 379 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 379 K CB 0.000 32.506 32.500 0.010 0.000 1.064 379 K HN 0.000 nan 8.250 nan 0.000 0.543