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_H 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 AEELE 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 0.000 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 1.639 122.862 121.223 -0.000 0.000 2.551 3 L HA -0.057 4.283 4.340 -0.000 0.000 0.228 3 L C 2.475 179.345 176.870 0.000 0.000 1.153 3 L CA 2.094 56.934 54.840 0.001 0.000 0.851 3 L CB 0.015 42.074 42.059 0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.684 114.016 115.700 -0.001 0.000 2.436 4 S HA -0.107 4.362 4.470 -0.000 0.000 0.228 4 S C 1.856 176.455 174.600 -0.000 0.000 1.014 4 S CA 0.388 58.587 58.200 -0.002 0.000 0.950 4 S CB -0.236 62.962 63.200 -0.004 0.000 0.784 4 S HN 0.398 nan 8.310 nan 0.000 0.504 5 K N 1.055 121.455 120.400 0.001 0.000 2.288 5 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 5 K C 0.737 177.339 176.600 0.003 0.000 1.048 5 K CA 0.481 56.770 56.287 0.002 0.000 0.956 5 K CB -0.317 32.184 32.500 0.002 0.000 0.746 5 K HN 0.347 nan 8.250 nan 0.000 0.461 6 V N 4.532 124.448 119.914 0.004 0.000 2.266 6 V HA 0.006 4.126 4.120 -0.000 0.000 0.240 6 V C -0.245 175.854 176.094 0.008 0.000 1.225 6 V CA 0.187 62.490 62.300 0.006 0.000 1.237 6 V CB -1.002 30.825 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 0.008 0.000 2.533 7 K HA 0.651 4.971 4.320 -0.000 0.000 0.272 7 K C -2.212 174.395 176.600 0.011 0.000 0.985 7 K CA -1.160 55.134 56.287 0.011 0.000 0.876 7 K CB 2.440 34.945 32.500 0.008 0.000 1.452 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 L N 1.691 122.922 121.223 0.014 0.000 2.639 8 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 8 L C -1.619 175.259 176.870 0.014 0.000 0.948 8 L CA -0.323 54.524 54.840 0.012 0.000 0.912 8 L CB 1.820 43.886 42.059 0.011 0.000 1.294 8 L HN 0.840 nan 8.230 nan 0.000 0.412 9 N N 3.055 121.759 118.700 0.007 0.000 2.968 9 N HA 0.086 4.826 4.740 -0.000 0.000 0.271 9 N C 0.413 175.916 175.510 -0.011 0.000 1.174 9 N CA 0.055 53.108 53.050 0.005 0.000 1.096 9 N CB 0.383 38.872 38.487 0.004 0.000 1.403 9 N HN 0.547 nan 8.380 nan 0.000 0.522 10 D N 0.445 120.842 120.400 -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 1.400 55.386 54.000 -0.023 0.000 0.839 10 D CB 0.181 40.977 40.800 -0.008 0.000 0.948 10 D HN 0.473 nan 8.370 nan 0.000 0.460 11 T N 1.159 115.671 114.554 -0.071 0.000 2.708 11 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 11 T C 2.142 176.649 174.700 -0.321 0.000 1.037 11 T CA 0.626 62.619 62.100 -0.178 0.000 1.146 11 T CB -0.389 68.413 68.868 -0.109 0.000 0.865 11 T HN 0.103 nan 8.240 nan 0.000 0.435 12 L N 1.178 122.285 121.223 -0.194 0.000 2.056 12 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 12 L C 2.212 179.018 176.870 -0.107 0.000 1.078 12 L CA 1.371 56.120 54.840 -0.151 0.000 0.749 12 L CB -0.389 41.648 42.059 -0.037 0.000 0.901 12 L HN 0.098 nan 8.230 nan 0.000 0.433 13 N N 0.102 118.756 118.700 -0.076 0.000 2.188 13 N HA -0.181 4.559 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 1.263 54.284 53.050 -0.048 0.000 0.858 13 N CB -0.161 38.307 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.582 120.931 120.400 -0.086 0.000 2.057 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 14 K C 1.550 178.107 176.600 -0.072 0.000 1.049 14 K CA 1.420 57.661 56.287 -0.077 0.000 0.931 14 K CB -0.152 32.293 32.500 -0.092 0.000 0.714 14 K HN 0.209 nan 8.250 nan 0.000 0.440 15 D N 0.619 120.944 120.400 -0.124 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 0.017 0.000 0.987 15 D CA 1.099 55.072 54.000 -0.044 0.000 0.829 15 D CB 0.062 40.802 40.800 -0.101 0.000 0.961 15 D HN 0.071 nan 8.370 nan 0.000 0.460 16 Q N 0.030 119.828 119.800 -0.003 0.000 2.096 16 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 16 Q C 2.319 178.322 176.000 0.005 0.000 0.982 16 Q CA 1.195 57.005 55.803 0.011 0.000 0.850 16 Q CB -0.423 28.316 28.738 0.002 0.000 0.901 16 Q HN 0.479 nan 8.270 nan 0.000 0.422 17 L N 0.517 121.737 121.223 -0.006 0.000 2.046 17 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 17 L C 2.286 179.156 176.870 -0.001 0.000 1.077 17 L CA 1.518 56.355 54.840 -0.005 0.000 0.747 17 L CB -0.364 41.690 42.059 -0.009 0.000 0.896 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 L N -1.515 119.711 121.223 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 0.956 55.803 54.840 0.011 0.000 0.779 18 L CB -0.613 41.455 42.059 0.014 0.000 0.922 18 L HN 0.192 nan 8.230 nan 0.000 0.443 19 S N -0.260 115.460 115.700 0.032 0.000 2.428 19 S HA -0.079 4.391 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 1.160 59.383 58.200 0.038 0.000 0.957 19 S CB -0.088 63.150 63.200 0.063 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.899 116.598 115.700 -0.002 0.000 2.481 20 S HA 0.352 4.822 4.470 -0.000 0.000 0.243 20 S C 0.020 174.588 174.600 -0.054 0.000 1.152 20 S CA -0.622 57.563 58.200 -0.025 0.000 1.168 20 S CB 0.271 63.458 63.200 -0.021 0.000 0.835 20 S HN 0.112 nan 8.310 nan 0.000 0.474 21 S N 1.038 116.707 115.700 -0.053 0.000 2.528 21 S HA 0.282 4.752 4.470 -0.000 0.000 0.277 21 S C 0.878 175.372 174.600 -0.177 0.000 1.297 21 S CA -0.538 57.613 58.200 -0.083 0.000 1.052 21 S CB 0.527 63.711 63.200 -0.028 0.000 0.917 21 S HN 0.596 nan 8.310 nan 0.000 0.492 22 K N 3.508 123.677 120.400 -0.384 0.000 2.365 22 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 22 K C -0.530 175.654 176.600 -0.694 0.000 1.042 22 K CA 0.861 56.763 56.287 -0.643 0.000 0.987 22 K CB 0.029 31.934 32.500 -0.990 0.000 0.779 22 K HN 0.583 nan 8.250 nan 0.000 0.484 23 Y N -0.250 120.048 120.300 -0.002 0.000 2.562 23 Y HA 0.484 5.034 4.550 -0.000 0.000 0.343 23 Y C 0.166 176.062 175.900 -0.007 0.000 1.025 23 Y CA -1.666 56.431 58.100 -0.004 0.000 1.082 23 Y CB 1.643 40.100 38.460 -0.005 0.000 1.264 23 Y HN -0.170 nan 8.280 nan 0.000 0.478 24 T N -0.420 114.227 114.554 0.155 0.000 2.900 24 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 24 T C -0.889 173.844 174.700 0.054 0.000 1.044 24 T CA -0.793 61.350 62.100 0.073 0.000 0.995 24 T CB 1.310 70.203 68.868 0.041 0.000 1.072 24 T HN 0.640 nan 8.240 nan 0.000 0.473 25 I N -0.336 120.247 120.570 0.020 0.000 2.498 25 I HA 0.726 4.896 4.170 -0.000 0.000 0.301 25 I C -0.518 175.592 176.117 -0.011 0.000 0.984 25 I CA -0.863 60.438 61.300 0.001 0.000 1.204 25 I CB 1.588 39.577 38.000 -0.018 0.000 1.362 25 I HN 0.674 nan 8.210 nan 0.000 0.471 26 Q N 4.588 124.395 119.800 0.013 0.000 2.292 26 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 26 Q C -1.250 174.774 176.000 0.039 0.000 1.024 26 Q CA -0.729 55.113 55.803 0.066 0.000 0.768 26 Q CB 2.409 31.302 28.738 0.257 0.000 1.250 26 Q HN 0.627 nan 8.270 nan 0.000 0.447 27 R N 0.852 121.340 120.500 -0.019 0.000 2.428 27 R HA 0.461 4.801 4.340 -0.000 0.000 0.294 27 R C -0.484 175.899 176.300 0.138 0.000 1.000 27 R CA -0.483 55.622 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 1.281 117.036 115.700 0.091 0.000 2.439 28 S HA 0.023 4.493 4.470 -0.000 0.000 0.282 28 S C 1.213 175.874 174.600 0.102 0.000 1.170 28 S CA -0.565 57.685 58.200 0.084 0.000 1.054 28 S CB 1.264 64.469 63.200 0.008 0.000 0.956 28 S HN 0.709 nan 8.310 nan 0.000 0.490 29 T N 1.134 115.721 114.554 0.055 0.000 2.951 29 T HA 0.320 4.670 4.350 -0.000 0.000 0.268 29 T C 1.210 175.866 174.700 -0.072 0.000 1.073 29 T CA 0.616 62.638 62.100 -0.130 0.000 1.134 29 T CB -0.222 68.377 68.868 -0.448 0.000 0.884 29 T HN 0.904 nan 8.240 nan 0.000 0.479 30 G N 0.657 109.444 108.800 -0.022 0.000 2.249 30 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.089 30 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.089 30 G C -0.489 174.410 174.900 -0.001 0.000 1.206 30 G CA 0.253 45.355 45.100 0.002 0.000 1.190 30 G HN 0.155 nan 8.290 nan 0.000 0.454 31 D N 0.087 120.489 120.400 0.003 0.000 2.468 31 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 31 D C 0.801 177.100 176.300 -0.002 0.000 0.994 31 D CA 1.577 55.579 54.000 0.003 0.000 0.932 31 D CB 0.594 41.399 40.800 0.009 0.000 1.078 31 D HN 0.356 nan 8.370 nan 0.000 0.473 32 S N -0.892 114.805 115.700 -0.006 0.000 2.533 32 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 32 S C -1.263 173.330 174.600 -0.011 0.000 1.143 32 S CA -0.619 57.576 58.200 -0.008 0.000 0.891 32 S CB 1.407 64.607 63.200 -0.001 0.000 1.105 32 S HN -0.013 nan 8.310 nan 0.000 0.468 33 I N 2.338 122.903 120.570 -0.009 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.084 175.057 176.117 0.041 0.000 1.010 33 I CA -0.760 60.556 61.300 0.026 0.000 1.098 33 I CB 1.913 39.918 38.000 0.009 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 0.019 176.332 176.300 0.020 0.000 1.193 34 D CA 0.146 54.161 54.000 0.025 0.000 0.881 34 D CB 0.697 41.504 40.800 0.012 0.000 1.143 34 D HN 0.495 nan 8.370 nan 0.000 0.473 35 T N 0.207 114.754 114.554 -0.011 0.000 3.253 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.391 35 T C -2.652 172.004 174.700 -0.074 0.000 1.527 35 T CA -2.238 59.841 62.100 -0.035 0.000 1.268 35 T CB 0.769 69.619 68.868 -0.030 0.000 1.126 35 T HN 0.063 nan 8.240 nan 0.000 0.620 36 P HA 0.326 nan 4.420 nan 0.000 0.279 36 P C -0.311 176.882 177.300 -0.179 0.000 1.239 36 P CA -0.360 62.674 63.100 -0.110 0.000 0.789 36 P CB 0.920 32.564 31.700 -0.093 0.000 0.933 37 N N 0.891 119.483 118.700 -0.180 0.000 2.491 37 N HA 0.178 4.918 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 52.354 53.050 -0.301 0.000 0.982 37 N CB 0.079 38.449 38.487 -0.195 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.581 119.698 120.300 -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 1.371 59.449 58.100 -0.035 0.000 1.203 38 Y CB -0.616 37.827 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.432 120.045 120.400 0.127 0.000 2.178 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 39 D C 1.831 178.168 176.300 0.063 0.000 0.980 39 D CA 1.246 55.295 54.000 0.082 0.000 0.842 39 D CB -0.803 40.030 40.800 0.054 0.000 0.948 39 D HN 0.304 nan 8.370 nan 0.000 0.472 40 V N 0.208 120.144 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.560 178.710 176.094 0.094 0.000 1.203 40 V CA 0.474 62.796 62.300 0.037 0.000 1.133 40 V CB -0.192 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 0.535 120.383 119.800 0.081 0.000 2.077 41 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 41 Q C 2.227 178.358 176.000 0.217 0.000 0.989 41 Q CA 2.191 58.056 55.803 0.102 0.000 0.853 41 Q CB -0.017 28.748 28.738 0.044 0.000 0.907 41 Q HN 0.535 nan 8.270 nan 0.000 0.418 42 K N -0.742 119.762 120.400 0.174 0.000 2.097 42 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 42 K C 2.257 178.948 176.600 0.152 0.000 1.049 42 K CA 1.338 57.720 56.287 0.159 0.000 0.933 42 K CB -0.224 32.345 32.500 0.114 0.000 0.717 42 K HN 0.341 nan 8.250 nan 0.000 0.442 43 H N 0.557 119.674 119.070 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 1.601 57.685 56.048 0.060 0.000 1.345 43 H CB 0.118 29.905 29.762 0.043 0.000 1.393 43 H HN 0.157 nan 8.280 nan 0.000 0.520 44 I N 0.581 121.300 120.570 0.249 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.443 178.591 176.117 0.051 0.000 1.117 44 I CA 1.293 62.707 61.300 0.189 0.000 1.404 44 I CB -0.374 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 0.050 0.000 2.166 45 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 45 N C 1.865 177.304 175.510 -0.118 0.000 1.019 45 N CA 1.444 54.387 53.050 -0.178 0.000 0.856 45 N CB -0.062 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 -0.278 120.091 120.400 -0.052 0.000 2.057 46 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 46 K C 1.870 178.436 176.600 -0.056 0.000 1.050 46 K CA 0.891 57.166 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 -0.104 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 56.352 54.840 -0.084 0.000 0.755 47 L CB -0.512 41.525 42.059 -0.035 0.000 0.904 47 L HN 0.241 nan 8.230 nan 0.000 0.435 48 C N -0.257 118.984 119.300 -0.099 0.000 2.446 48 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 48 C C 2.777 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.704 59.647 59.018 -0.124 0.000 1.727 48 C CB -1.823 25.771 27.740 -0.242 0.000 2.010 48 C HN 0.750 nan 8.230 nan 0.000 0.486 49 G N -0.098 108.632 108.800 -0.116 0.000 2.422 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G C 1.611 176.531 174.900 0.033 0.000 1.146 49 G CA 0.638 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 -0.277 119.322 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.470 178.765 176.300 -0.009 0.000 1.063 50 M CA 1.050 56.325 55.300 -0.041 0.000 1.110 50 M CB -0.246 32.287 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.457 120.757 121.223 -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 0.816 55.653 54.840 -0.004 0.000 0.770 51 L CB -0.359 41.716 42.059 0.026 0.000 0.914 51 L HN 0.289 nan 8.230 nan 0.000 0.439 52 L N -0.267 120.988 121.223 0.052 0.000 2.156 52 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 52 L C 2.361 179.380 176.870 0.249 0.000 1.095 52 L CA 1.002 55.880 54.840 0.064 0.000 0.770 52 L CB -0.274 41.589 42.059 -0.326 0.000 0.914 52 L HN 0.339 nan 8.230 nan 0.000 0.439 53 I N -4.043 116.680 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.657 176.889 176.117 0.193 0.000 1.204 53 I CA 0.251 61.737 61.300 0.311 0.000 1.485 53 I CB -0.533 37.681 38.000 0.356 0.000 1.103 53 I HN -0.110 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 0.144 174.890 174.700 0.077 0.000 0.942 54 T CA -0.009 62.134 62.100 0.072 0.000 1.161 54 T CB 0.108 68.982 68.868 0.009 0.000 0.885 54 T HN 0.351 nan 8.240 nan 0.000 0.534 55 E N 3.444 123.688 120.200 0.073 0.000 2.324 55 E HA -0.033 4.317 4.350 -0.000 0.000 0.271 55 E C -0.257 176.371 176.600 0.047 0.000 1.028 55 E CA -0.330 56.111 56.400 0.068 0.000 0.890 55 E CB 0.254 29.988 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 -0.606 175.694 176.300 0.001 0.000 1.140 56 D CA 0.859 54.884 54.000 0.042 0.000 0.707 56 D CB -1.174 39.646 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.967 123.763 122.820 -0.040 0.000 2.386 57 A HA 0.306 4.626 4.320 -0.000 0.000 0.248 57 A C 0.749 178.174 177.584 -0.265 0.000 1.082 57 A CA -0.231 51.688 52.037 -0.198 0.000 0.789 57 A CB 0.511 19.288 19.000 -0.372 0.000 1.025 57 A HN 0.259 nan 8.150 nan 0.000 0.490 58 N N 0.578 119.142 118.700 -0.227 0.000 2.482 58 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 58 N C -0.121 175.273 175.510 -0.193 0.000 1.100 58 N CA -0.082 52.887 53.050 -0.135 0.000 0.946 58 N CB -0.010 38.466 38.487 -0.018 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.312 121.365 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.086 176.313 175.328 -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 0.606 nan 8.280 nan 0.000 0.553 60 K N 0.435 120.705 120.400 -0.217 0.000 2.155 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 60 K C 0.392 176.572 176.600 -0.700 0.000 1.052 60 K CA 1.029 56.981 56.287 -0.558 0.000 0.948 60 K CB 0.222 32.169 32.500 -0.921 0.000 0.728 60 K HN 0.143 nan 8.250 nan 0.000 0.448 61 F N -0.750 119.148 119.950 -0.087 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.825 177.523 175.800 -0.169 0.000 1.093 61 F CA -0.098 57.833 58.000 -0.115 0.000 1.244 61 F CB 0.227 39.172 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.171 114.359 114.554 -0.041 0.000 2.833 62 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 62 T C 2.456 176.817 174.700 -0.565 0.000 1.054 62 T CA 1.546 63.557 62.100 -0.148 0.000 1.135 62 T CB -0.739 68.155 68.868 0.042 0.000 0.869 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 G N 1.615 109.929 108.800 -0.810 0.000 2.418 63 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G C 1.462 175.918 174.900 -0.739 0.000 1.158 63 G CA 0.316 44.595 45.100 -1.369 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.392 121.394 121.223 -0.368 0.000 2.072 64 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 64 L C 2.754 179.515 176.870 -0.181 0.000 1.079 64 L CA 1.314 56.029 54.840 -0.208 0.000 0.752 64 L CB -0.556 41.476 42.059 -0.046 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.139 120.631 120.570 -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 1.231 62.492 61.300 -0.066 0.000 1.374 65 I CB -0.723 37.259 38.000 -0.030 0.000 1.057 65 I HN 0.324 nan 8.210 nan 0.000 0.413 66 G N 0.566 109.341 108.800 -0.043 0.000 2.440 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G C 1.647 176.621 174.900 0.123 0.000 1.154 66 G CA 0.519 45.733 45.100 0.190 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.200 119.778 119.600 -0.038 0.000 2.159 67 M HA 0.123 4.603 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 0.851 56.008 55.300 -0.238 0.000 1.110 67 M CB -1.023 31.167 32.600 -0.683 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.920 119.186 121.223 -0.195 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.498 179.314 176.870 -0.090 0.000 1.083 68 L CA 1.178 55.939 54.840 -0.131 0.000 0.752 68 L CB -0.882 41.135 42.059 -0.070 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.650 120.850 120.300 -0.167 0.000 2.200 69 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 69 Y C 2.480 178.190 175.900 -0.317 0.000 1.137 69 Y CA 1.123 59.117 58.100 -0.176 0.000 1.163 69 Y CB -0.251 38.131 38.460 -0.129 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.005 122.531 122.820 -0.491 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 1.920 53.320 52.037 -1.062 0.000 0.628 70 A CB -0.713 17.678 19.000 -1.015 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.225 119.613 119.600 -0.355 0.000 2.200 71 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 71 M C 2.420 178.576 176.300 -0.240 0.000 1.066 71 M CA 1.632 56.802 55.300 -0.217 0.000 1.127 71 M CB -0.289 32.218 32.600 -0.155 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.103 115.636 115.700 -0.278 0.000 2.453 72 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 72 S C 1.879 176.321 174.600 -0.262 0.000 1.005 72 S CA 0.564 58.604 58.200 -0.267 0.000 0.949 72 S CB -0.347 62.736 63.200 -0.195 0.000 0.774 72 S HN 0.444 nan 8.310 nan 0.000 0.510 73 R N 0.509 120.821 120.500 -0.313 0.000 2.093 73 R HA 0.247 4.587 4.340 -0.000 0.000 0.224 73 R C 2.235 178.582 176.300 0.078 0.000 1.101 73 R CA 1.081 57.105 56.100 -0.126 0.000 0.979 73 R CB -0.488 29.712 30.300 -0.166 0.000 0.877 73 R HN 0.413 nan 8.270 nan 0.000 0.441 74 L N -0.147 121.075 121.223 -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 -0.106 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 0.373 nan 8.230 nan 0.000 0.437 75 G N -0.309 108.229 108.800 -0.436 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 0.420 175.059 174.900 -0.435 0.000 1.057 75 G CA 0.071 44.614 45.100 -0.928 0.000 0.784 75 G HN 0.231 nan 8.290 nan 0.000 0.575 76 R N 0.924 121.215 120.500 -0.349 0.000 2.301 76 R HA -0.297 4.043 4.340 -0.000 0.000 0.250 76 R C 2.254 178.490 176.300 -0.106 0.000 1.102 76 R CA 2.971 58.966 56.100 -0.174 0.000 0.933 76 R CB -0.459 29.759 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.527 119.619 120.200 -0.089 0.000 2.049 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 77 E C 1.882 178.470 176.600 -0.019 0.000 1.007 77 E CA 1.677 58.058 56.400 -0.032 0.000 0.809 77 E CB -0.180 29.523 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 2.086 178.386 176.300 -0.000 0.000 0.982 78 D CA 1.517 55.520 54.000 0.005 0.000 0.828 78 D CB -0.343 40.478 40.800 0.035 0.000 0.967 78 D HN 0.172 nan 8.370 nan 0.000 0.464 79 T N 0.035 114.578 114.554 -0.019 0.000 2.720 79 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 79 T C 2.278 176.988 174.700 0.018 0.000 1.037 79 T CA 0.969 63.072 62.100 0.005 0.000 1.144 79 T CB -0.330 68.532 68.868 -0.010 0.000 0.864 79 T HN 0.089 nan 8.240 nan 0.000 0.444 80 I N 0.601 121.169 120.570 -0.002 0.000 2.226 80 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 80 I C 2.783 178.901 176.117 0.002 0.000 1.100 80 I CA 1.587 62.886 61.300 -0.000 0.000 1.374 80 I CB -0.372 37.620 38.000 -0.014 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 K N 1.577 121.975 120.400 -0.004 0.000 2.063 81 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 81 K C 2.239 178.831 176.600 -0.013 0.000 1.048 81 K CA 1.874 58.156 56.287 -0.008 0.000 0.928 81 K CB -0.233 32.263 32.500 -0.006 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.902 119.661 120.570 -0.013 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.603 177.729 176.117 0.015 0.000 1.136 82 I CA 1.004 62.275 61.300 -0.048 0.000 1.425 82 I CB -0.122 37.846 38.000 -0.052 0.000 1.079 82 I HN 0.101 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 -0.044 4.296 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 1.666 56.586 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 -0.472 120.063 120.500 0.058 0.000 2.090 84 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 84 R C 1.704 178.006 176.300 0.004 0.000 1.110 84 R CA 1.166 57.274 56.100 0.013 0.000 0.973 84 R CB -0.173 30.108 30.300 -0.031 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.759 121.158 120.400 -0.002 0.000 2.219 85 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 85 D C 1.654 177.949 176.300 -0.009 0.000 0.970 85 D CA 1.131 55.119 54.000 -0.019 0.000 0.851 85 D CB -0.068 40.704 40.800 -0.047 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.159 122.685 122.820 0.039 0.000 2.014 86 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 86 A C 1.676 179.216 177.584 -0.074 0.000 1.163 86 A CA 1.449 53.538 52.037 0.087 0.000 0.652 86 A CB -0.130 19.063 19.000 0.320 0.000 0.808 86 A HN 0.291 nan 8.150 nan 0.000 0.449 87 G N -2.503 106.229 108.800 -0.113 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 -0.469 174.193 174.900 -0.398 0.000 1.039 87 G CA -0.186 44.765 45.100 -0.249 0.000 0.719 87 G HN 0.379 nan 8.290 nan 0.000 0.491 88 Y N 0.110 120.419 120.300 0.015 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.609 176.506 175.900 -0.005 0.000 0.984 88 Y CA -1.024 57.086 58.100 0.016 0.000 1.058 88 Y CB 1.394 39.836 38.460 -0.030 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.101 122.238 119.070 0.111 0.000 2.782 89 H HA 0.399 4.955 4.556 -0.000 0.000 0.285 89 H C -0.781 174.562 175.328 0.026 0.000 1.093 89 H CA -0.212 55.864 56.048 0.047 0.000 1.410 89 H CB 0.907 30.683 29.762 0.025 0.000 1.439 89 H HN 0.530 nan 8.280 nan 0.000 0.469 90 V N 2.446 122.382 119.914 0.037 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 -1.142 61.163 62.300 0.009 0.000 0.861 90 V CB 1.766 33.580 31.823 -0.014 0.000 0.985 90 V HN 0.495 nan 8.190 nan 0.000 0.436 91 K N 4.620 125.025 120.400 0.008 0.000 2.244 91 K HA 0.717 5.037 4.320 -0.000 0.000 0.263 91 K C 0.188 176.786 176.600 -0.003 0.000 1.103 91 K CA 0.111 56.403 56.287 0.008 0.000 0.966 91 K CB 0.475 32.983 32.500 0.012 0.000 1.429 91 K HN 1.122 nan 8.250 nan 0.000 0.434 92 A N 4.032 126.849 122.820 -0.005 0.000 2.450 92 A HA 0.200 4.520 4.320 -0.000 0.000 0.255 92 A C -0.338 177.241 177.584 -0.009 0.000 1.096 92 A CA -0.365 51.668 52.037 -0.007 0.000 0.778 92 A CB -0.033 18.959 19.000 -0.012 0.000 1.031 92 A HN 0.809 nan 8.150 nan 0.000 0.494 93 N N 1.866 120.561 118.700 -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 0.232 53.274 53.050 -0.013 0.000 0.921 93 N CB 1.324 39.806 38.487 -0.009 0.000 1.149 93 N HN 0.674 nan 8.380 nan 0.000 0.492 94 G N 2.109 110.894 108.800 -0.025 0.000 2.358 94 G HA2 0.328 4.288 3.960 -0.000 0.000 0.273 94 G HA3 0.328 4.288 3.960 -0.000 0.000 0.273 94 G C -0.366 174.510 174.900 -0.039 0.000 1.215 94 G CA -0.369 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 4.363 124.247 119.914 -0.049 0.000 2.385 95 V HA 0.282 4.402 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 61.683 62.300 -0.061 0.000 0.906 95 V CB 0.999 32.782 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.087 123.443 120.400 -0.073 0.000 2.527 96 D HA 0.503 5.143 4.640 -0.000 0.000 0.233 96 D C -0.692 175.543 176.300 -0.108 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.665 43.437 40.800 -0.046 0.000 1.457 96 D HN 0.246 nan 8.370 nan 0.000 0.475 97 V N 1.183 121.032 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.459 176.518 176.094 -0.058 0.000 1.043 97 V CA -0.195 62.021 62.300 -0.139 0.000 0.925 97 V CB 0.959 32.702 31.823 -0.134 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.439 114.968 114.554 -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 0.485 nan 8.240 nan 0.000 0.473 99 T N 2.353 116.948 114.554 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 -0.314 61.845 62.100 0.098 0.000 1.030 99 T CB 0.048 68.949 68.868 0.055 0.000 0.912 99 T HN 0.822 nan 8.240 nan 0.000 0.483 100 H N 2.593 121.719 119.070 0.093 0.000 2.481 100 H HA 0.477 5.033 4.556 -0.000 0.000 0.333 100 H C -0.236 175.179 175.328 0.146 0.000 1.066 100 H CA -0.825 55.281 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 4.388 124.637 120.500 -0.418 0.000 2.229 101 R HA 0.278 4.618 4.340 -0.000 0.000 0.332 101 R C -0.848 175.206 176.300 -0.409 0.000 0.989 101 R CA -0.589 55.348 56.100 -0.271 0.000 0.842 101 R CB 1.324 31.534 30.300 -0.150 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.221 121.947 119.800 -0.124 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 -0.907 54.887 55.803 -0.015 0.000 0.812 102 Q CB 2.033 30.843 28.738 0.120 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.850 124.276 120.400 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 -0.172 53.855 54.000 0.044 0.000 0.905 103 D CB 0.324 41.134 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.692 123.315 120.570 0.089 0.000 2.315 104 I HA 0.142 4.312 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 -0.503 60.848 61.300 0.084 0.000 1.265 104 I CB 0.566 38.649 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.497 124.221 118.700 0.039 0.000 2.740 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.959 176.482 175.510 0.021 0.000 1.062 105 N CA 1.018 54.084 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 -0.686 108.126 108.800 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 0.042 174.949 174.900 0.011 0.000 1.222 106 G CA 0.707 45.815 45.100 0.013 0.000 0.729 106 G HN 0.479 nan 8.290 nan 0.000 0.516 107 K N 2.057 122.464 120.400 0.012 0.000 2.383 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 107 K C 0.270 176.874 176.600 0.008 0.000 1.051 107 K CA -0.141 56.149 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 4.398 124.595 120.200 -0.005 0.000 2.299 108 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 108 E C -0.590 175.992 176.600 -0.029 0.000 1.043 108 E CA 0.147 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 3.573 123.163 119.600 -0.016 0.000 2.535 109 M HA 0.386 4.866 4.480 -0.000 0.000 0.314 109 M C -0.441 175.767 176.300 -0.154 0.000 1.153 109 M CA -0.839 54.391 55.300 -0.117 0.000 0.924 109 M CB 2.239 34.759 32.600 -0.134 0.000 1.710 109 M HN 0.180 nan 8.290 nan 0.000 0.451 110 K N 1.595 121.804 120.400 -0.317 0.000 2.159 110 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 110 K C -1.638 174.690 176.600 -0.453 0.000 0.975 110 K CA -0.250 55.901 56.287 -0.226 0.000 0.865 110 K CB 1.537 33.951 32.500 -0.144 0.000 1.087 110 K HN 0.400 nan 8.250 nan 0.000 0.446 111 F N 0.870 120.842 119.950 0.037 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.122 175.972 175.800 0.083 0.000 1.109 111 F CA -0.951 57.084 58.000 0.058 0.000 0.919 111 F CB 1.915 40.965 39.000 0.083 0.000 1.211 111 F HN 0.242 nan 8.300 nan 0.000 0.446 112 E N 3.419 123.788 120.200 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 56.334 56.400 0.264 0.000 0.824 112 E CB 1.528 31.393 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.792 120.800 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.050 175.965 176.094 -0.131 0.000 1.094 113 V CA -1.108 61.219 62.300 0.045 0.000 1.000 113 V CB 1.668 33.489 31.823 -0.004 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.796 122.925 121.223 -0.157 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.676 177.476 176.870 -0.116 0.000 1.036 114 L CA -0.489 54.236 54.840 -0.190 0.000 0.807 114 L CB 2.123 44.072 42.059 -0.185 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.260 115.754 114.554 -0.099 0.000 3.455 115 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 115 T C -0.287 174.375 174.700 -0.063 0.000 1.157 115 T CA -0.387 61.670 62.100 -0.072 0.000 1.090 115 T CB -0.856 67.979 68.868 -0.055 0.000 1.112 115 T HN 0.265 nan 8.240 nan 0.000 0.779 116 L N 1.983 123.166 121.223 -0.067 0.000 2.334 116 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 116 L C 1.376 178.219 176.870 -0.045 0.000 1.014 116 L CA -1.132 53.676 54.840 -0.053 0.000 0.815 116 L CB 1.537 43.561 42.059 -0.058 0.000 1.268 116 L HN 0.528 nan 8.230 nan 0.000 0.428 117 A N 1.044 123.849 122.820 -0.026 0.000 1.903 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 117 A C 2.182 179.762 177.584 -0.007 0.000 1.185 117 A CA 1.279 53.307 52.037 -0.016 0.000 0.628 117 A CB -0.445 18.552 19.000 -0.004 0.000 0.830 117 A HN 0.810 nan 8.150 nan 0.000 0.446 118 S N -1.255 114.447 115.700 0.004 0.000 2.402 118 S HA 0.107 4.577 4.470 -0.000 0.000 0.229 118 S C 0.385 174.990 174.600 0.009 0.000 1.021 118 S CA 0.602 58.816 58.200 0.023 0.000 0.974 118 S CB -0.286 62.937 63.200 0.038 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.743 123.942 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.434 176.352 176.870 -0.141 0.000 0.996 119 L CA -0.060 54.713 54.840 -0.110 0.000 0.825 119 L CB 1.733 43.714 42.059 -0.129 0.000 1.243 119 L HN 0.090 nan 8.230 nan 0.000 0.412 120 T N 0.408 114.854 114.554 -0.179 0.000 2.918 120 T HA 0.130 4.480 4.350 -0.000 0.000 0.302 120 T C 1.482 176.049 174.700 -0.221 0.000 1.045 120 T CA 0.172 62.166 62.100 -0.176 0.000 1.114 120 T CB 0.689 69.459 68.868 -0.164 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.393 114.028 114.554 -0.222 0.000 2.915 121 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 121 T C 1.487 175.984 174.700 -0.338 0.000 1.071 121 T CA 0.579 62.508 62.100 -0.284 0.000 1.132 121 T CB -0.139 68.518 68.868 -0.351 0.000 0.878 121 T HN 0.600 nan 8.240 nan 0.000 0.479 122 E N 1.760 121.787 120.200 -0.289 0.000 2.152 122 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 122 E C 2.282 178.726 176.600 -0.260 0.000 0.983 122 E CA 0.992 57.240 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 -1.120 119.274 120.570 -0.294 0.000 2.716 123 I HA -0.074 4.096 4.170 -0.000 0.000 0.259 123 I C 2.139 178.032 176.117 -0.374 0.000 1.172 123 I CA 0.953 62.028 61.300 -0.374 0.000 1.478 123 I CB -0.125 37.520 38.000 -0.591 0.000 1.104 123 I HN -0.157 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 -0.092 4.248 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 2.283 57.937 55.803 -0.248 0.000 0.840 124 Q CB -0.378 28.251 28.738 -0.181 0.000 0.898 124 Q HN 0.836 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 1.657 177.513 176.117 -0.436 0.000 1.117 125 I CA 1.338 62.273 61.300 -0.610 0.000 1.404 125 I CB -0.371 37.032 38.000 -0.995 0.000 1.071 125 I HN 0.006 nan 8.210 nan 0.000 0.419 126 N N 1.479 120.002 118.700 -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 1.547 54.488 53.050 -0.181 0.000 0.876 126 N CB -0.159 38.239 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.038 121.523 120.570 -0.142 0.000 2.252 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 127 I C 2.439 178.512 176.117 -0.074 0.000 1.102 127 I CA 0.981 62.221 61.300 -0.101 0.000 1.385 127 I CB -0.124 37.810 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.434 121.595 120.200 -0.066 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 0.010 29.788 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.202 121.801 120.570 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 1.192 62.537 61.300 0.075 0.000 1.343 129 I CB -0.143 37.877 38.000 0.033 0.000 1.046 129 I HN 0.120 nan 8.210 nan 0.000 0.405 130 E N 0.392 120.594 120.200 0.004 0.000 2.204 130 E HA -0.150 4.200 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 1.473 57.876 56.400 0.006 0.000 0.824 130 E CB -0.290 29.403 29.700 -0.011 0.000 0.756 130 E HN 0.568 nan 8.360 nan 0.000 0.477 131 S N 0.761 116.462 115.700 0.003 0.000 2.371 131 S HA -0.063 4.407 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 0.435 58.641 58.200 0.009 0.000 0.978 131 S CB -0.178 62.987 63.200 -0.059 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.420 121.932 120.500 0.020 0.000 2.096 132 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 132 R C 2.516 178.883 176.300 0.112 0.000 1.127 132 R CA 1.530 57.659 56.100 0.048 0.000 0.968 132 R CB -0.232 30.079 30.300 0.018 0.000 0.861 132 R HN 0.494 nan 8.270 nan 0.000 0.440 133 K N -0.160 120.287 120.400 0.080 0.000 2.026 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 133 K C 2.154 178.802 176.600 0.081 0.000 1.048 133 K CA 1.599 57.928 56.287 0.071 0.000 0.929 133 K CB -0.044 32.484 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.144 115.898 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.629 176.301 174.600 0.121 0.000 1.014 134 S CA 0.757 59.011 58.200 0.091 0.000 0.957 134 S CB -0.222 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 3.023 123.344 120.300 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 59.923 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 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.406 120.913 120.400 0.179 0.000 2.148 136 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 136 K C 2.080 178.677 176.600 -0.006 0.000 1.050 136 K CA 1.730 58.067 56.287 0.083 0.000 0.942 136 K CB -0.272 32.295 32.500 0.111 0.000 0.724 136 K HN 0.178 nan 8.250 nan 0.000 0.446 137 K N 0.543 120.943 120.400 -0.001 0.000 2.103 137 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 137 K C 2.141 178.703 176.600 -0.064 0.000 1.052 137 K CA 1.275 57.550 56.287 -0.020 0.000 0.945 137 K CB -0.064 32.436 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.554 120.094 119.600 -0.100 0.000 2.200 138 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 138 M C 1.863 178.029 176.300 -0.223 0.000 1.066 138 M CA 1.034 56.236 55.300 -0.163 0.000 1.127 138 M CB 0.101 32.593 32.600 -0.180 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.395 121.459 121.223 -0.264 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.181 178.974 176.870 -0.128 0.000 1.095 139 L CA 1.696 56.395 54.840 -0.235 0.000 0.770 139 L CB -0.424 41.495 42.059 -0.232 0.000 0.914 139 L HN 0.220 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 1.158 57.408 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 1.636 178.174 176.600 -0.105 0.000 0.975 141 E CA 1.221 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 -2.713 116.806 119.600 -0.136 0.000 2.313 142 M HA 0.424 4.903 4.480 -0.000 0.000 0.273 142 M C 1.285 177.516 176.300 -0.115 0.000 1.049 142 M CA 0.648 55.861 55.300 -0.145 0.000 1.004 142 M CB 1.227 33.694 32.600 -0.222 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.038 110.778 108.800 -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 0.001 174.856 174.900 -0.075 0.000 1.380 143 G CA 0.676 45.733 45.100 -0.072 0.000 0.933 143 G HN 0.667 nan 8.290 nan 0.000 0.731 144 E N 0.630 120.787 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.110 176.663 176.600 -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 31.547 29.700 -0.023 0.000 1.142 144 E HN 0.890 nan 8.360 nan 0.000 0.408 145 V N 2.023 121.892 119.914 -0.075 0.000 2.385 145 V HA 0.665 4.785 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 0.731 nan 8.190 nan 0.000 0.467 146 A N 5.878 128.771 122.820 0.122 0.000 2.406 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 146 A C -0.988 176.680 177.584 0.141 0.000 1.082 146 A CA -0.944 51.192 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 -0.114 nan 4.420 nan 0.000 0.221 147 P C 0.636 177.942 177.300 0.009 0.000 1.145 147 P CA 1.473 64.598 63.100 0.042 0.000 0.795 147 P CB 0.167 31.880 31.700 0.023 0.000 0.775 148 E N -1.879 118.276 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.260 177.583 176.600 -0.462 0.000 0.983 148 E CA 1.091 57.331 56.400 -0.266 0.000 0.818 148 E CB -0.861 28.569 29.700 -0.450 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.936 121.124 120.300 -0.188 0.000 2.523 149 Y HA 0.113 4.663 4.550 -0.000 0.000 0.279 149 Y C 0.813 176.679 175.900 -0.058 0.000 1.139 149 Y CA -0.119 57.816 58.100 -0.274 0.000 1.296 149 Y CB -0.042 38.319 38.460 -0.166 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.133 120.495 120.500 0.214 0.000 2.549 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 150 R C 0.673 177.185 176.300 0.354 0.000 1.045 150 R CA -0.145 56.141 56.100 0.310 0.000 1.115 150 R CB -0.040 30.376 30.300 0.193 0.000 1.121 150 R HN 0.349 nan 8.270 nan 0.000 0.543 151 H N -1.010 118.223 119.070 0.273 0.000 2.495 151 H HA 0.045 4.601 4.556 -0.000 0.000 0.287 151 H C 0.467 175.831 175.328 0.060 0.000 1.033 151 H CA 1.176 57.306 56.048 0.137 0.000 1.307 151 H CB 0.000 29.801 29.762 0.065 0.000 1.401 151 H HN 0.657 nan 8.280 nan 0.000 0.555 152 D N 0.959 121.126 120.400 -0.388 0.000 2.178 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 152 D C 0.786 177.047 176.300 -0.064 0.000 0.980 152 D CA 0.849 54.708 54.000 -0.235 0.000 0.842 152 D CB -0.230 40.420 40.800 -0.249 0.000 0.948 152 D HN 0.366 nan 8.370 nan 0.000 0.472 153 S N 1.594 117.294 115.700 0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.344 173.265 174.600 0.016 0.000 1.255 153 S CA -1.070 57.155 58.200 0.042 0.000 1.057 153 S CB 1.141 64.422 63.200 0.136 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 0.226 154 P C 0.609 177.919 177.300 0.017 0.000 1.153 154 P CA 0.830 63.947 63.100 0.029 0.000 0.777 154 P CB 0.062 31.788 31.700 0.045 0.000 0.794 155 D N -0.342 120.069 120.400 0.018 0.000 2.183 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 155 D C 2.006 178.265 176.300 -0.069 0.000 0.969 155 D CA 0.690 54.698 54.000 0.014 0.000 0.842 155 D CB -0.637 40.200 40.800 0.062 0.000 0.957 155 D HN 0.152 nan 8.370 nan 0.000 0.484 156 C N 1.382 120.598 119.300 -0.140 0.000 2.336 156 C HA -0.214 4.246 4.460 -0.000 0.000 0.272 156 C C 2.899 177.693 174.990 -0.328 0.000 1.160 156 C CA 1.440 60.288 59.018 -0.284 0.000 1.783 156 C CB -1.409 26.164 27.740 -0.278 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.424 108.064 108.800 -0.521 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 1.471 176.130 174.900 -0.402 0.000 1.168 157 G CA 1.077 45.610 45.100 -0.945 0.000 0.771 157 G HN 0.409 nan 8.290 nan 0.000 0.551 158 M N 0.200 119.706 119.600 -0.156 0.000 2.296 158 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 158 M C 2.564 178.895 176.300 0.052 0.000 1.064 158 M CA 0.596 55.907 55.300 0.019 0.000 1.109 158 M CB -0.793 31.842 32.600 0.057 0.000 1.396 158 M HN 0.243 nan 8.290 nan 0.000 0.430 159 I N -0.061 120.509 120.570 -0.001 0.000 2.179 159 I HA -0.308 3.862 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 1.200 62.517 61.300 0.029 0.000 1.357 159 I CB -0.254 37.727 38.000 -0.031 0.000 1.051 159 I HN 0.154 nan 8.210 nan 0.000 0.409 160 I N 0.335 120.913 120.570 0.014 0.000 2.226 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 160 I C 2.245 178.447 176.117 0.141 0.000 1.100 160 I CA 1.434 62.790 61.300 0.094 0.000 1.374 160 I CB -0.122 37.928 38.000 0.082 0.000 1.057 160 I HN 0.183 nan 8.210 nan 0.000 0.413 161 L N -0.705 120.602 121.223 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 -0.479 41.733 42.059 0.255 0.000 0.944 161 L HN 0.411 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 -0.110 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 27.431 27.740 0.240 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.483 121.088 120.570 0.059 0.000 2.761 163 I HA 0.037 4.207 4.170 -0.000 0.000 0.261 163 I C 2.316 178.327 176.117 -0.178 0.000 1.198 163 I CA 1.797 63.088 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 1.785 124.335 122.820 -0.450 0.000 1.969 164 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 164 A C 2.549 179.902 177.584 -0.385 0.000 1.169 164 A CA 1.618 53.080 52.037 -0.959 0.000 0.635 164 A CB -0.664 17.303 19.000 -1.721 0.000 0.810 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 A N -0.475 122.406 122.820 0.100 0.000 1.968 165 A HA 0.100 4.420 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 1.200 53.403 52.037 0.276 0.000 0.638 165 A CB -0.435 18.626 19.000 0.102 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.828 120.394 121.223 -0.001 0.000 2.109 166 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 166 L C 2.442 179.274 176.870 -0.065 0.000 1.086 166 L CA 0.599 55.428 54.840 -0.020 0.000 0.760 166 L CB -0.321 41.736 42.059 -0.003 0.000 0.910 166 L HN 0.223 nan 8.230 nan 0.000 0.437 167 V N -0.205 119.621 119.914 -0.147 0.000 2.307 167 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 167 V C 2.307 178.288 176.094 -0.188 0.000 1.045 167 V CA 1.638 63.756 62.300 -0.304 0.000 1.024 167 V CB -0.229 31.361 31.823 -0.388 0.000 0.651 167 V HN 0.248 nan 8.190 nan 0.000 0.449 168 I N -0.111 120.393 120.570 -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 1.735 63.001 61.300 -0.056 0.000 1.413 168 I CB -0.364 37.704 38.000 0.113 0.000 1.073 168 I HN 0.249 nan 8.210 nan 0.000 0.424 169 T N 0.022 114.561 114.554 -0.026 0.000 2.833 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 169 T C 1.543 176.230 174.700 -0.022 0.000 1.054 169 T CA 1.153 63.228 62.100 -0.042 0.000 1.135 169 T CB 0.023 68.869 68.868 -0.037 0.000 0.869 169 T HN 0.152 nan 8.240 nan 0.000 0.466 170 K N 0.917 121.326 120.400 0.015 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.395 178.078 176.600 0.138 0.000 1.025 170 K CA -0.101 56.233 56.287 0.078 0.000 1.135 170 K CB 0.274 32.854 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.466 121.747 121.223 0.097 0.000 2.376 171 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 171 L C 2.163 179.100 176.870 0.113 0.000 1.133 171 L CA 0.555 55.480 54.840 0.141 0.000 0.816 171 L CB -0.342 41.759 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.194 123.054 122.820 0.068 0.000 1.978 172 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 172 A C 2.486 180.104 177.584 0.057 0.000 1.170 172 A CA 1.645 53.714 52.037 0.052 0.000 0.636 172 A CB -0.406 18.582 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.330 121.528 122.820 0.063 0.000 1.969 173 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 173 A C 2.051 179.666 177.584 0.051 0.000 1.169 173 A CA 1.458 53.524 52.037 0.049 0.000 0.635 173 A CB -1.183 17.849 19.000 0.053 0.000 0.810 173 A HN 1.942 nan 8.150 nan 0.000 0.445 174 G N 0.211 109.061 108.800 0.084 0.000 2.305 174 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 174 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 174 G C 0.028 174.952 174.900 0.040 0.000 1.036 174 G CA 0.972 46.122 45.100 0.082 0.000 0.887 174 G HN 1.073 nan 8.290 nan 0.000 0.505 175 D N -1.883 118.520 120.400 0.005 0.000 2.640 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 175 D C 1.009 177.212 176.300 -0.163 0.000 1.558 175 D CA -0.052 53.913 54.000 -0.058 0.000 0.820 175 D CB -0.361 40.416 40.800 -0.039 0.000 1.243 175 D HN 0.422 nan 8.370 nan 0.000 0.456 176 R N 0.299 120.615 120.500 -0.307 0.000 3.989 176 R HA -0.211 4.129 4.340 -0.000 0.000 0.377 176 R C 1.416 177.537 176.300 -0.299 0.000 1.158 176 R CA 1.150 56.827 56.100 -0.706 0.000 1.035 176 R CB -2.575 27.272 30.300 -0.755 0.000 1.557 176 R HN 0.426 nan 8.270 nan 0.000 0.551 177 S N -0.966 114.668 115.700 -0.110 0.000 2.402 177 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 177 S C 1.947 176.568 174.600 0.035 0.000 1.021 177 S CA 1.042 59.225 58.200 -0.029 0.000 0.974 177 S CB -0.133 63.061 63.200 -0.010 0.000 0.800 177 S HN 0.552 nan 8.310 nan 0.000 0.484 178 G N 1.580 110.442 108.800 0.103 0.000 2.509 178 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 178 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 178 G C 1.210 176.228 174.900 0.195 0.000 1.124 178 G CA 0.663 45.861 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 3.129 180.083 176.870 0.141 0.000 1.077 179 L CA 2.989 57.975 54.840 0.244 0.000 0.766 179 L CB -1.103 41.053 42.059 0.162 0.000 0.890 179 L HN 0.387 nan 8.230 nan 0.000 0.435 180 T N -3.092 111.519 114.554 0.094 0.000 2.708 180 T HA -0.168 4.182 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 1.320 63.462 62.100 0.070 0.000 1.146 180 T CB -1.055 67.845 68.868 0.053 0.000 0.865 180 T HN 0.419 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 0.161 4.481 4.320 -0.000 0.000 0.218 181 A C 2.637 180.263 177.584 0.069 0.000 1.169 181 A CA 1.282 53.361 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 0.417 nan 8.150 nan 0.000 0.445 182 V N 0.254 120.221 119.914 0.088 0.000 2.295 182 V HA -0.288 3.832 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 2.201 64.547 62.300 0.076 0.000 1.024 182 V CB -0.712 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 -0.497 120.118 120.570 0.075 0.000 2.202 183 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 183 I C 2.729 178.878 176.117 0.054 0.000 1.091 183 I CA 1.709 63.047 61.300 0.063 0.000 1.368 183 I CB -0.553 37.485 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.328 121.859 120.500 0.052 0.000 2.094 184 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 184 R C 2.484 178.810 176.300 0.043 0.000 1.137 184 R CA 1.903 58.030 56.100 0.046 0.000 0.943 184 R CB -0.233 30.094 30.300 0.045 0.000 0.850 184 R HN 0.300 nan 8.270 nan 0.000 0.433 185 R N -0.404 120.122 120.500 0.043 0.000 2.092 185 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 185 R C 2.213 178.538 176.300 0.042 0.000 1.119 185 R CA 1.117 57.241 56.100 0.039 0.000 0.970 185 R CB -0.254 30.068 30.300 0.036 0.000 0.864 185 R HN 0.297 nan 8.270 nan 0.000 0.440 186 A N 0.811 123.659 122.820 0.046 0.000 2.172 186 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 186 A C 1.407 179.022 177.584 0.051 0.000 1.154 186 A CA 1.346 53.413 52.037 0.049 0.000 0.701 186 A CB -0.371 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 -0.015 38.497 38.487 0.043 0.000 1.057 187 N HN 0.375 nan 8.380 nan 0.000 0.437 188 N N 0.685 119.408 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.450 175.981 175.510 0.035 0.000 1.042 188 N CA 0.715 53.785 53.050 0.034 0.000 0.845 188 N CB -0.449 38.057 38.487 0.031 0.000 1.024 188 N HN -0.025 nan 8.380 nan 0.000 0.424 189 V N 1.233 121.170 119.914 0.038 0.000 3.036 189 V HA 0.124 4.244 4.120 -0.000 0.000 0.308 189 V C 1.209 177.333 176.094 0.050 0.000 1.070 189 V CA -0.552 61.773 62.300 0.042 0.000 1.056 189 V CB 1.149 32.998 31.823 0.043 0.000 1.084 189 V HN 0.207 nan 8.190 nan 0.000 0.471 190 L N 0.700 121.957 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.913 178.820 176.870 0.062 0.000 1.168 190 L CA 1.829 56.709 54.840 0.066 0.000 0.966 190 L CB -1.083 41.021 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 -0.147 4.173 4.320 -0.000 0.000 0.206 191 K C 1.578 178.203 176.600 0.042 0.000 1.050 191 K CA 1.718 58.033 56.287 0.046 0.000 0.935 191 K CB -0.300 32.223 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.115 119.835 118.700 0.033 0.000 2.244 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 192 N C 1.445 176.963 175.510 0.012 0.000 1.016 192 N CA 1.205 54.263 53.050 0.014 0.000 0.866 192 N CB 0.098 38.588 38.487 0.006 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.205 120.028 120.200 0.057 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 0.154 0.000 0.984 193 E CA 0.976 57.448 56.400 0.120 0.000 0.806 193 E CB -0.133 29.650 29.700 0.139 0.000 0.750 193 E HN 0.493 nan 8.360 nan 0.000 0.458 194 M N -0.040 119.626 119.600 0.110 0.000 2.319 194 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 194 M C 1.760 178.115 176.300 0.093 0.000 1.068 194 M CA 1.127 56.495 55.300 0.114 0.000 1.118 194 M CB -0.062 32.591 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.515 120.947 120.400 0.053 0.000 2.025 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 195 K C 1.976 178.597 176.600 0.036 0.000 1.049 195 K CA 1.260 57.575 56.287 0.048 0.000 0.933 195 K CB -0.144 32.372 32.500 0.027 0.000 0.714 195 K HN 0.437 nan 8.250 nan 0.000 0.438 196 R N -0.189 120.229 120.500 -0.137 0.000 2.193 196 R HA -0.034 4.306 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 0.845 56.669 56.100 -0.459 0.000 0.995 196 R CB -0.115 29.661 30.300 -0.873 0.000 0.893 196 R HN 0.089 nan 8.270 nan 0.000 0.459 197 Y N 1.238 121.593 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.610 176.577 175.900 0.112 0.000 0.965 197 Y CA -1.214 56.953 58.100 0.112 0.000 1.208 197 Y CB 2.074 40.587 38.460 0.087 0.000 1.132 197 Y HN -0.219 nan 8.280 nan 0.000 0.469 198 K N 1.872 122.420 120.400 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 1.282 57.675 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 0.909 nan 8.250 nan 0.000 0.446 199 G N 0.701 109.639 108.800 0.229 0.000 2.985 199 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G C 0.333 175.406 174.900 0.288 0.000 1.165 199 G CA -0.333 44.920 45.100 0.256 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.791 123.135 121.223 0.203 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 200 L C -0.772 176.146 176.870 0.080 0.000 1.223 200 L CA -0.617 54.293 54.840 0.116 0.000 1.093 200 L CB 0.222 42.366 42.059 0.141 0.000 1.349 200 L HN -0.105 nan 8.230 nan 0.000 0.427 201 L N 7.113 128.351 121.223 0.025 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.509 175.340 176.870 -0.035 0.000 1.050 201 L CA -1.803 53.054 54.840 0.029 0.000 0.893 201 L CB 0.736 42.858 42.059 0.104 0.000 1.272 201 L HN 0.230 nan 8.230 nan 0.000 0.435 202 P HA -0.253 nan 4.420 nan 0.000 0.215 202 P C 1.656 178.973 177.300 0.029 0.000 1.163 202 P CA 1.352 64.462 63.100 0.018 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.381 120.045 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.594 178.226 176.600 0.053 0.000 1.048 203 K CA 2.222 58.546 56.287 0.061 0.000 0.927 203 K CB -0.607 31.927 32.500 0.057 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.426 120.845 120.400 0.031 0.000 2.097 204 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 204 D C 1.884 178.165 176.300 -0.031 0.000 0.989 204 D CA 1.313 55.335 54.000 0.037 0.000 0.827 204 D CB -0.074 40.811 40.800 0.142 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.663 121.134 120.570 -0.166 0.000 2.286 205 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 205 I C 2.394 178.549 176.117 0.064 0.000 1.104 205 I CA 0.897 62.104 61.300 -0.155 0.000 1.397 205 I CB -0.298 37.572 38.000 -0.216 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.071 123.948 122.820 0.095 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 0.222 0.000 1.175 206 A CA 1.819 53.942 52.037 0.144 0.000 0.628 206 A CB -0.659 18.419 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.275 118.546 118.700 0.201 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.028 177.599 175.510 0.101 0.000 1.018 207 N CA 1.378 54.552 53.050 0.207 0.000 0.858 207 N CB -0.287 38.259 38.487 0.099 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.086 115.600 115.700 -0.022 0.000 2.368 208 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 208 S C 1.741 176.163 174.600 -0.296 0.000 1.030 208 S CA 0.863 58.950 58.200 -0.188 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 0.214 120.041 119.950 -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 -0.398 0.000 1.090 209 F CA 0.836 58.553 58.000 -0.472 0.000 1.323 209 F CB -0.808 37.930 39.000 -0.436 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.356 120.702 120.300 0.077 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.517 178.457 175.900 0.065 0.000 1.155 210 Y CA 1.849 60.031 58.100 0.137 0.000 1.164 210 Y CB -0.790 37.732 38.460 0.104 0.000 0.978 210 Y HN 0.045 nan 8.280 nan 0.000 0.513 211 E N -0.338 119.951 120.200 0.148 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 1.253 57.685 56.400 0.055 0.000 0.799 211 E CB -0.632 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 -0.056 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 0.134 0.000 1.055 212 V CA 1.674 63.981 62.300 0.012 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 0.495 120.564 119.950 0.198 0.000 2.367 213 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 213 F C 2.361 178.229 175.800 0.112 0.000 1.094 213 F CA 1.151 59.251 58.000 0.167 0.000 1.409 213 F CB -0.636 38.457 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.077 120.433 120.200 0.259 0.000 2.051 214 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 214 E C 2.143 178.758 176.600 0.026 0.000 0.979 214 E CA 0.786 57.269 56.400 0.139 0.000 0.803 214 E CB -0.066 29.701 29.700 0.112 0.000 0.761 214 E HN 0.232 nan 8.360 nan 0.000 0.451 215 K N 0.131 120.504 120.400 -0.046 0.000 2.103 215 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 215 K C -0.077 176.188 176.600 -0.558 0.000 1.052 215 K CA 0.931 57.045 56.287 -0.289 0.000 0.945 215 K CB 0.175 32.474 32.500 -0.335 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.567 118.445 119.070 -0.096 0.000 2.675 216 H HA 0.197 4.753 4.556 -0.000 0.000 0.258 216 H C -2.248 172.861 175.328 -0.366 0.000 1.271 216 H CA -1.990 53.808 56.048 -0.417 0.000 1.462 216 H CB 1.593 30.872 29.762 -0.804 0.000 1.467 216 H HN 0.090 nan 8.280 nan 0.000 0.501 217 P HA -0.195 nan 4.420 nan 0.000 0.222 217 P C 1.372 178.708 177.300 0.061 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 0.133 0.000 0.780 218 H N -2.756 116.280 119.070 -0.057 0.000 2.462 218 H HA 0.030 4.586 4.556 -0.000 0.000 0.292 218 H C 1.367 176.770 175.328 0.125 0.000 1.049 218 H CA 0.686 56.588 56.048 -0.242 0.000 1.334 218 H CB -1.061 28.121 29.762 -0.967 0.000 1.404 218 H HN 0.082 nan 8.280 nan 0.000 0.544 219 F N 1.785 121.652 119.950 -0.138 0.000 2.325 219 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 219 F C 2.478 178.502 175.800 0.373 0.000 1.090 219 F CA 0.273 58.364 58.000 0.151 0.000 1.392 219 F CB -0.587 38.482 39.000 0.115 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.688 120.165 120.570 0.473 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 0.252 0.000 1.117 220 I CA 1.818 63.214 61.300 0.160 0.000 1.404 220 I CB -0.649 37.285 38.000 -0.110 0.000 1.071 220 I HN 0.002 nan 8.210 nan 0.000 0.419 221 D N 0.456 121.043 120.400 0.312 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.155 178.722 176.300 0.445 0.000 0.982 221 D CA 1.593 55.819 54.000 0.377 0.000 0.828 221 D CB 0.190 41.217 40.800 0.379 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.829 120.990 119.914 0.411 0.000 2.295 222 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 222 V C 2.347 178.669 176.094 0.380 0.000 1.049 222 V CA 1.544 64.068 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 0.561 120.687 119.950 0.293 0.000 2.102 223 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 223 F C 2.253 178.218 175.800 0.275 0.000 1.105 223 F CA 1.763 59.954 58.000 0.318 0.000 1.239 223 F CB -0.377 38.833 39.000 0.350 0.000 0.991 223 F HN -0.063 nan 8.300 nan 0.000 0.474 224 V N 0.070 120.083 119.914 0.165 0.000 2.287 224 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 224 V C 2.240 178.163 176.094 -0.285 0.000 1.053 224 V CA 2.585 64.840 62.300 -0.075 0.000 1.027 224 V CB -0.983 30.732 31.823 -0.180 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 1.844 177.104 175.328 -0.113 0.000 1.064 225 H CA 1.826 57.841 56.048 -0.055 0.000 1.330 225 H CB -0.223 29.557 29.762 0.030 0.000 1.395 225 H HN 0.524 nan 8.280 nan 0.000 0.541 226 F N 0.742 120.597 119.950 -0.157 0.000 2.128 226 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 226 F C 2.441 177.969 175.800 -0.453 0.000 1.100 226 F CA 1.435 59.284 58.000 -0.252 0.000 1.260 226 F CB -0.777 38.083 39.000 -0.233 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.180 109.282 108.800 -1.163 0.000 2.440 227 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 227 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 227 G C 1.798 175.879 174.900 -1.365 0.000 1.154 227 G CA 1.456 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 1.263 121.362 120.570 -0.784 0.000 2.252 228 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 228 I C 3.266 179.221 176.117 -0.271 0.000 1.102 228 I CA 0.968 62.087 61.300 -0.301 0.000 1.385 228 I CB -0.193 37.713 38.000 -0.156 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.174 122.812 122.820 -0.304 0.000 1.933 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 229 A C 2.243 179.652 177.584 -0.292 0.000 1.175 229 A CA 2.026 53.931 52.037 -0.221 0.000 0.628 229 A CB -0.603 18.312 19.000 -0.143 0.000 0.814 229 A HN 0.453 nan 8.150 nan 0.000 0.444 230 Q N 0.261 119.736 119.800 -0.541 0.000 2.079 230 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 230 Q C 1.877 177.716 176.000 -0.269 0.000 0.974 230 Q CA 2.179 57.674 55.803 -0.512 0.000 0.840 230 Q CB -0.462 27.705 28.738 -0.952 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.239 115.309 115.700 -0.253 0.000 2.603 231 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 231 S C 1.465 176.023 174.600 -0.071 0.000 0.972 231 S CA 0.664 58.800 58.200 -0.106 0.000 0.935 231 S CB -0.000 63.173 63.200 -0.044 0.000 0.769 231 S HN 0.317 nan 8.310 nan 0.000 0.536 232 S N 1.486 117.129 115.700 -0.095 0.000 2.558 232 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 232 S C 1.187 175.757 174.600 -0.050 0.000 0.975 232 S CA 0.031 58.195 58.200 -0.059 0.000 0.912 232 S CB -0.123 63.042 63.200 -0.057 0.000 0.776 232 S HN 0.790 nan 8.310 nan 0.000 0.526 233 T N 0.297 114.815 114.554 -0.061 0.000 2.855 233 T HA 0.170 4.520 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 -0.260 61.812 62.100 -0.046 0.000 1.104 233 T CB 0.809 69.645 68.868 -0.052 0.000 0.996 233 T HN 0.163 nan 8.240 nan 0.000 0.549 234 R N 1.010 121.497 120.500 -0.023 0.000 2.119 234 R HA 0.287 4.627 4.340 -0.000 0.000 0.222 234 R C 1.090 177.384 176.300 -0.010 0.000 1.088 234 R CA 1.033 57.124 56.100 -0.016 0.000 0.984 234 R CB -0.320 29.971 30.300 -0.015 0.000 0.884 234 R HN 0.970 nan 8.270 nan 0.000 0.447 235 G N -2.444 106.351 108.800 -0.009 0.000 2.489 235 G HA2 0.490 4.450 3.960 -0.000 0.000 0.305 235 G HA3 0.490 4.450 3.960 -0.000 0.000 0.305 235 G C -1.092 173.809 174.900 0.001 0.000 1.311 235 G CA -0.405 44.694 45.100 -0.001 0.000 0.813 235 G HN 0.411 nan 8.290 nan 0.000 0.480 236 G N -1.229 107.577 108.800 0.010 0.000 2.336 236 G HA2 0.633 4.593 3.960 -0.000 0.000 0.286 236 G HA3 0.633 4.593 3.960 -0.000 0.000 0.286 236 G C 0.016 174.931 174.900 0.025 0.000 1.269 236 G CA 0.903 46.012 45.100 0.016 0.000 0.873 236 G HN 1.991 nan 8.290 nan 0.000 0.494 237 S N -0.805 114.915 115.700 0.033 0.000 2.634 237 S HA 0.361 4.831 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 0.608 58.831 58.200 0.038 0.000 0.985 237 S CB 1.298 64.524 63.200 0.044 0.000 0.968 237 S HN 1.240 nan 8.310 nan 0.000 0.568 238 R N -0.033 120.494 120.500 0.045 0.000 2.115 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.602 177.945 176.300 0.071 0.000 1.111 238 R CA 1.251 57.381 56.100 0.050 0.000 0.976 238 R CB -1.175 29.149 30.300 0.039 0.000 0.870 238 R HN 0.435 nan 8.270 nan 0.000 0.445 239 V N 1.875 121.835 119.914 0.077 0.000 2.427 239 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 239 V C 2.124 178.303 176.094 0.141 0.000 1.051 239 V CA 1.992 64.354 62.300 0.103 0.000 1.048 239 V CB -0.443 31.434 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.177 120.446 120.200 0.115 0.000 2.204 240 E HA -0.114 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 1.047 57.525 56.400 0.129 0.000 0.824 240 E CB -0.315 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 1.083 109.952 108.800 0.116 0.000 2.403 241 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 241 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 241 G C 1.576 176.540 174.900 0.108 0.000 1.154 241 G CA 0.220 45.377 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 -0.105 4.065 4.170 -0.000 0.000 0.242 242 I C 2.386 178.591 176.117 0.146 0.000 1.088 242 I CA 1.051 62.421 61.300 0.117 0.000 1.357 242 I CB -0.275 37.795 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.800 121.798 119.950 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 1.728 59.791 58.000 0.106 0.000 1.212 243 F CB -0.453 38.605 39.000 0.097 0.000 0.975 243 F HN 0.027 nan 8.300 nan 0.000 0.476 244 A N 0.318 123.227 122.820 0.148 0.000 1.940 244 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 244 A C 2.466 180.061 177.584 0.020 0.000 1.176 244 A CA 1.858 53.931 52.037 0.059 0.000 0.631 244 A CB -1.851 17.213 19.000 0.105 0.000 0.814 244 A HN 0.568 nan 8.150 nan 0.000 0.446 245 G N -0.352 108.460 108.800 0.020 0.000 2.404 245 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 245 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 245 G C 1.548 176.439 174.900 -0.015 0.000 1.174 245 G CA 0.939 46.044 45.100 0.009 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.743 120.460 121.223 -0.033 0.000 2.093 246 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 246 L C 2.554 179.381 176.870 -0.071 0.000 1.085 246 L CA 0.812 55.625 54.840 -0.046 0.000 0.755 246 L CB -0.379 41.664 42.059 -0.026 0.000 0.904 246 L HN 0.242 nan 8.230 nan 0.000 0.435 247 F N -0.081 119.671 119.950 -0.330 0.000 2.186 247 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 247 F C 2.429 178.216 175.800 -0.021 0.000 1.090 247 F CA 1.270 59.095 58.000 -0.291 0.000 1.307 247 F CB -0.011 38.589 39.000 -0.667 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.339 119.932 119.600 -0.012 0.000 2.557 248 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 248 M C 1.459 177.708 176.300 -0.086 0.000 1.086 248 M CA 1.055 56.338 55.300 -0.029 0.000 1.096 248 M CB -1.622 30.986 32.600 0.013 0.000 1.424 248 M HN 0.298 nan 8.290 nan 0.000 0.488 249 N N 0.029 118.673 118.700 -0.094 0.000 2.396 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 249 N C 1.616 177.041 175.510 -0.142 0.000 1.028 249 N CA 0.881 53.877 53.050 -0.090 0.000 0.893 249 N CB 0.049 38.500 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.541 123.235 122.820 -0.211 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.574 177.828 177.584 -0.551 0.000 1.163 250 A CA 0.242 52.099 52.037 -0.300 0.000 0.652 250 A CB -0.604 18.257 19.000 -0.231 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.965 120.821 120.300 -0.740 0.000 2.729 251 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 251 Y C 1.328 176.921 175.900 -0.512 0.000 1.208 251 Y CA 0.802 58.397 58.100 -0.842 0.000 1.521 251 Y CB -0.012 38.144 38.460 -0.507 0.000 1.233 251 Y HN 0.519 nan 8.280 nan 0.000 0.539 252 G N 3.499 111.819 108.800 -0.800 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 -0.006 174.662 174.900 -0.387 0.000 0.989 252 G CA -0.185 44.608 45.100 -0.511 0.000 0.676 252 G HN 1.194 nan 8.290 nan 0.000 0.522 253 A N -0.331 122.258 122.820 -0.385 0.000 2.401 253 A HA 0.764 5.084 4.320 -0.000 0.000 0.259 253 A C 1.851 179.247 177.584 -0.313 0.000 1.103 253 A CA 1.337 53.201 52.037 -0.288 0.000 0.789 253 A CB 0.442 19.313 19.000 -0.215 0.000 1.035 253 A HN 2.310 nan 8.150 nan 0.000 0.491 254 G N 0.985 109.571 108.800 -0.356 0.000 2.143 254 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 254 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 254 G C 0.073 174.483 174.900 -0.815 0.000 0.981 254 G CA 0.547 45.298 45.100 -0.582 0.000 0.665 254 G HN 1.534 nan 8.290 nan 0.000 0.528 255 Q N -1.182 118.307 119.800 -0.518 0.000 2.275 255 Q HA 0.533 4.873 4.340 -0.000 0.000 0.314 255 Q C 0.885 176.670 176.000 -0.358 0.000 0.851 255 Q CA -0.010 55.560 55.803 -0.388 0.000 1.083 255 Q CB 0.490 29.042 28.738 -0.311 0.000 1.341 255 Q HN 0.484 nan 8.270 nan 0.000 0.402 256 V N 0.417 120.052 119.914 -0.465 0.000 2.548 256 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 256 V C 1.842 177.491 176.094 -0.742 0.000 1.055 256 V CA 1.748 63.598 62.300 -0.750 0.000 1.065 256 V CB 0.093 31.242 31.823 -1.122 0.000 0.681 256 V HN 0.548 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 -0.096 4.384 4.480 -0.000 0.000 0.263 257 M C 1.687 178.023 176.300 0.061 0.000 1.062 257 M CA 1.821 57.071 55.300 -0.083 0.000 1.105 257 M CB -0.514 32.115 32.600 0.048 0.000 1.385 257 M HN 0.325 nan 8.290 nan 0.000 0.417 258 L N -0.691 120.517 121.223 -0.024 0.000 2.056 258 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 258 L C 2.307 179.295 176.870 0.197 0.000 1.078 258 L CA 1.808 56.667 54.840 0.031 0.000 0.749 258 L CB -0.550 41.407 42.059 -0.170 0.000 0.901 258 L HN 0.163 nan 8.230 nan 0.000 0.433 259 R N -2.251 118.271 120.500 0.036 0.000 2.093 259 R HA -0.126 4.214 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 0.962 57.112 56.100 0.083 0.000 0.979 259 R CB -0.533 29.740 30.300 -0.046 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.110 121.197 121.300 0.012 0.000 2.519 260 W HA 0.183 4.843 4.660 -0.000 0.000 0.266 260 W C 2.006 178.524 176.519 -0.001 0.000 1.253 260 W CA 0.967 58.297 57.345 -0.024 0.000 1.274 260 W CB -1.024 28.385 29.460 -0.084 0.000 1.114 260 W HN 0.214 nan 8.180 nan 0.000 0.596 261 G N 0.026 109.008 108.800 0.303 0.000 2.402 261 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G C 1.517 176.545 174.900 0.214 0.000 1.162 261 G CA 1.342 46.607 45.100 0.274 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.744 120.782 119.914 0.208 0.000 2.427 262 V HA -0.093 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 1.422 63.782 62.300 0.101 0.000 1.048 262 V CB -0.391 31.506 31.823 0.123 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.227 122.517 121.223 0.111 0.000 2.017 263 L HA -0.073 4.267 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 -0.958 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 -0.384 122.454 122.820 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 2.075 54.117 52.037 0.009 0.000 0.631 264 A CB -0.717 18.268 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.142 120.284 120.400 0.045 0.000 2.057 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 265 K C 2.072 178.684 176.600 0.020 0.000 1.050 265 K CA 1.699 58.005 56.287 0.032 0.000 0.935 265 K CB -0.331 32.176 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 -0.115 4.355 4.470 -0.000 0.000 0.228 266 S C 1.870 176.478 174.600 0.013 0.000 1.027 266 S CA 1.444 59.651 58.200 0.013 0.000 0.991 266 S CB -0.206 63.002 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.796 119.128 119.914 0.017 0.000 3.461 267 V HA 0.274 4.394 4.120 -0.000 0.000 0.267 267 V C 0.215 176.346 176.094 0.062 0.000 1.186 267 V CA 0.118 62.431 62.300 0.021 0.000 1.154 267 V CB -1.053 30.771 31.823 0.002 0.000 0.802 267 V HN 0.450 nan 8.190 nan 0.000 0.474 268 K N 1.579 122.016 120.400 0.061 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.026 176.700 176.600 0.124 0.000 1.004 268 K CA 0.909 57.238 56.287 0.071 0.000 0.764 268 K CB -1.987 30.550 32.500 0.062 0.000 1.373 268 K HN 0.712 nan 8.250 nan 0.000 0.458 269 N N 2.090 120.852 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.273 176.678 175.510 -0.176 0.000 1.222 269 N CA -0.032 53.071 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 3.698 123.874 120.570 -0.656 0.000 2.236 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 270 I C 2.013 177.963 176.117 -0.278 0.000 1.102 270 I CA 1.170 62.114 61.300 -0.592 0.000 1.365 270 I CB -0.524 36.884 38.000 -0.986 0.000 1.051 270 I HN 0.640 nan 8.210 nan 0.000 0.420 271 M N -0.672 118.793 119.600 -0.225 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 0.838 56.090 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 -0.414 120.815 121.223 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 0.078 0.000 1.107 272 L CA 1.359 56.251 54.840 0.087 0.000 0.783 272 L CB -1.710 40.399 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.608 106.209 108.800 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 0.389 nan 8.290 nan 0.000 0.535 274 H N 0.748 119.801 119.070 -0.028 0.000 2.972 274 H HA 0.191 4.747 4.556 -0.000 0.000 0.343 274 H C 1.717 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.291 56.319 56.048 -0.032 0.000 1.412 274 H CB 1.311 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 3.641 126.085 122.820 -0.628 0.000 1.917 275 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 275 A C 2.535 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.414 54.228 52.037 -0.372 0.000 0.633 275 A CB -0.926 17.831 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.957 114.674 115.700 -0.115 0.000 2.453 276 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 276 S C 1.624 176.266 174.600 0.070 0.000 1.005 276 S CA 1.182 59.325 58.200 -0.095 0.000 0.949 276 S CB -0.454 62.461 63.200 -0.476 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 -0.027 4.093 4.120 -0.000 0.000 0.246 277 V C 2.882 179.052 176.094 0.127 0.000 1.045 277 V CA 1.248 63.692 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 0.188 120.024 119.800 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 0.000 0.000 0.865 278 Q CB -0.538 28.184 28.738 -0.026 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.935 123.768 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.863 179.471 177.584 0.041 0.000 1.169 279 A CA 1.301 53.359 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 -0.763 119.470 120.200 0.055 0.000 2.285 280 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 280 E C 1.795 178.253 176.600 -0.236 0.000 0.997 280 E CA 0.409 56.802 56.400 -0.011 0.000 0.845 280 E CB -0.188 29.568 29.700 0.092 0.000 0.782 280 E HN 0.410 nan 8.360 nan 0.000 0.491 281 M N 1.050 120.528 119.600 -0.202 0.000 2.116 281 M HA -0.278 4.202 4.480 -0.000 0.000 0.255 281 M C 2.193 178.349 176.300 -0.239 0.000 1.075 281 M CA 1.609 56.749 55.300 -0.266 0.000 1.087 281 M CB -0.902 31.596 32.600 -0.170 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 1.688 58.029 56.400 -0.099 0.000 0.801 282 E CB 0.089 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.234 119.475 119.800 -0.152 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.272 178.060 176.000 -0.354 0.000 0.946 283 Q CA 1.154 56.884 55.803 -0.121 0.000 0.877 283 Q CB 0.076 28.888 28.738 0.123 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.831 116.648 119.914 -0.726 0.000 2.548 284 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 284 V C 1.861 177.856 176.094 -0.165 0.000 1.055 284 V CA 1.159 63.033 62.300 -0.710 0.000 1.065 284 V CB -0.579 30.620 31.823 -1.040 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.801 120.618 119.914 -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 2.373 64.655 62.300 -0.030 0.000 1.048 285 V CB -0.719 31.056 31.823 -0.081 0.000 0.666 285 V HN 0.617 nan 8.190 nan 0.000 0.456 286 E N -0.161 120.058 120.200 0.032 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.982 176.600 0.141 0.000 1.004 286 E CA 1.795 58.240 56.400 0.075 0.000 0.805 286 E CB -0.373 29.363 29.700 0.060 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.089 119.920 119.914 0.157 0.000 2.358 287 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 287 V C 1.761 177.919 176.094 0.106 0.000 1.047 287 V CA 1.616 64.027 62.300 0.186 0.000 1.035 287 V CB -0.478 31.469 31.823 0.207 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.177 121.525 120.300 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 38.264 38.460 0.007 0.000 0.982 288 Y HN 0.361 nan 8.280 nan 0.000 0.515 289 E N -1.420 118.900 120.200 0.199 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.691 178.378 176.600 0.146 0.000 0.985 289 E CA 1.081 57.564 56.400 0.138 0.000 0.814 289 E CB -0.305 29.461 29.700 0.110 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.182 121.501 120.300 0.032 0.000 2.200 290 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 290 Y C 2.127 178.018 175.900 -0.016 0.000 1.137 290 Y CA 1.153 59.261 58.100 0.014 0.000 1.163 290 Y CB -0.467 38.006 38.460 0.022 0.000 0.988 290 Y HN -0.037 nan 8.280 nan 0.000 0.518 291 A N 0.057 122.775 122.820 -0.171 0.000 1.930 291 A HA -0.209 4.111 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 1.776 53.647 52.037 -0.278 0.000 0.627 291 A CB -0.661 18.219 19.000 -0.201 0.000 0.815 291 A HN 0.635 nan 8.150 nan 0.000 0.443 292 Q N -0.632 119.134 119.800 -0.056 0.000 2.119 292 Q HA -0.140 4.200 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 1.611 57.406 55.803 -0.014 0.000 0.847 292 Q CB -0.137 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 0.811 121.186 120.400 -0.042 0.000 2.026 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 293 K C 1.945 178.499 176.600 -0.078 0.000 1.048 293 K CA 1.053 57.325 56.287 -0.025 0.000 0.929 293 K CB -0.078 32.450 32.500 0.047 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.107 121.205 121.223 -0.209 0.000 2.093 294 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 294 L C 1.663 178.439 176.870 -0.157 0.000 1.085 294 L CA 0.936 55.630 54.840 -0.244 0.000 0.755 294 L CB -0.860 40.891 42.059 -0.513 0.000 0.904 294 L HN 0.614 nan 8.230 nan 0.000 0.435 295 G N -0.121 108.601 108.800 -0.130 0.000 2.556 295 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.283 295 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.283 295 G C 0.883 175.782 174.900 -0.003 0.000 1.177 295 G CA 0.077 45.151 45.100 -0.044 0.000 0.978 295 G HN 0.367 nan 8.290 nan 0.000 0.554 296 G N -0.241 108.608 108.800 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 46.970 45.100 0.228 0.000 0.760 296 G HN 0.932 nan 8.290 nan 0.000 0.557 297 E N 0.413 120.628 120.200 0.025 0.000 2.097 297 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 297 E C 2.746 179.205 176.600 -0.235 0.000 1.000 297 E CA 1.012 57.413 56.400 0.002 0.000 0.804 297 E CB -0.224 29.481 29.700 0.008 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.488 122.953 122.820 -0.591 0.000 2.070 298 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 298 A C 2.271 179.471 177.584 -0.639 0.000 1.159 298 A CA 1.374 52.814 52.037 -0.995 0.000 0.656 298 A CB -0.877 17.638 19.000 -0.809 0.000 0.800 298 A HN 0.447 nan 8.150 nan 0.000 0.453 299 G N -0.928 107.445 108.800 -0.712 0.000 2.440 299 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 299 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 299 G C 0.946 175.289 174.900 -0.927 0.000 1.154 299 G CA 1.081 45.375 45.100 -1.342 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.087 118.723 119.950 -0.233 0.000 2.647 300 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 300 F C 1.461 177.319 175.800 0.097 0.000 1.106 300 F CA -1.045 56.911 58.000 -0.073 0.000 1.313 300 F CB 0.370 39.329 39.000 -0.069 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.343 119.947 120.300 -0.018 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 -0.124 0.000 1.145 301 Y CA 1.409 59.477 58.100 -0.054 0.000 1.203 301 Y CB -0.683 37.716 38.460 -0.102 0.000 0.984 301 Y HN 0.196 nan 8.280 nan 0.000 0.533 302 H N -2.148 116.970 119.070 0.081 0.000 2.486 302 H HA 0.078 4.634 4.556 -0.000 0.000 0.287 302 H C 2.090 177.435 175.328 0.029 0.000 1.010 302 H CA 0.886 56.950 56.048 0.027 0.000 1.324 302 H CB -0.142 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 0.493 121.152 120.570 0.147 0.000 2.099 303 I HA -0.191 3.979 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 1.045 62.416 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 1.647 122.949 121.223 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 -0.053 54.851 54.840 0.108 0.000 0.824 304 L CB -0.161 41.980 42.059 0.137 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 0.044 0.000 3.027 305 N HA -0.039 4.701 4.740 -0.000 0.000 0.309 305 N C -0.265 175.204 175.510 -0.069 0.000 1.222 305 N CA 0.042 53.088 53.050 -0.007 0.000 1.187 305 N CB -0.204 38.295 38.487 0.021 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.819 120.427 118.700 -0.153 0.000 2.483 306 N HA 0.037 4.776 4.740 -0.000 0.000 0.264 306 N C -1.516 173.828 175.510 -0.278 0.000 1.197 306 N CA -1.190 51.683 53.050 -0.294 0.000 0.927 306 N CB 1.401 39.503 38.487 -0.642 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.069 nan 4.420 nan 0.000 0.218 307 P C 0.480 177.703 177.300 -0.128 0.000 1.148 307 P CA 1.530 64.548 63.100 -0.136 0.000 0.822 307 P CB 0.303 31.945 31.700 -0.096 0.000 0.784 308 K N -0.636 119.658 120.400 -0.176 0.000 2.504 308 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 308 K C 1.934 178.582 176.600 0.081 0.000 1.036 308 K CA 0.642 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 0.028 nan 8.250 nan 0.000 0.488 309 A N 0.945 123.700 122.820 -0.109 0.000 1.978 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 309 A C 2.032 179.582 177.584 -0.056 0.000 1.170 309 A CA 1.877 53.800 52.037 -0.191 0.000 0.636 309 A CB -0.463 18.105 19.000 -0.720 0.000 0.810 309 A HN 0.218 nan 8.150 nan 0.000 0.448 310 S N 0.018 115.707 115.700 -0.018 0.000 2.399 310 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 310 S C 1.650 176.297 174.600 0.079 0.000 1.022 310 S CA 1.369 59.592 58.200 0.039 0.000 0.983 310 S CB -0.442 62.759 63.200 0.002 0.000 0.803 310 S HN 0.548 nan 8.310 nan 0.000 0.480 311 L N 0.742 122.033 121.223 0.114 0.000 2.265 311 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 311 L C 1.629 178.631 176.870 0.220 0.000 1.117 311 L CA 0.791 55.709 54.840 0.130 0.000 0.782 311 L CB -0.498 41.629 42.059 0.113 0.000 0.914 311 L HN 0.279 nan 8.230 nan 0.000 0.441 312 L N -1.210 120.164 121.223 0.251 0.000 2.591 312 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 312 L C 1.305 178.254 176.870 0.133 0.000 1.133 312 L CA -0.198 54.760 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 0.070 nan 8.230 nan 0.000 0.450 313 S N 0.065 115.845 115.700 0.134 0.000 2.549 313 S HA 0.214 4.684 4.470 -0.000 0.000 0.279 313 S C 0.902 175.580 174.600 0.130 0.000 1.321 313 S CA -0.385 57.875 58.200 0.100 0.000 1.054 313 S CB 0.733 63.968 63.200 0.057 0.000 0.899 313 S HN 0.258 nan 8.310 nan 0.000 0.497 314 L N 4.082 125.420 121.223 0.192 0.000 2.664 314 L HA 0.099 4.439 4.340 -0.000 0.000 0.233 314 L C 2.175 179.217 176.870 0.286 0.000 1.113 314 L CA 0.103 55.196 54.840 0.421 0.000 0.896 314 L CB -0.351 42.014 42.059 0.510 0.000 1.163 314 L HN 0.636 nan 8.230 nan 0.000 0.497 315 T N 0.243 114.859 114.554 0.103 0.000 2.849 315 T HA -0.241 4.109 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 1.603 63.728 62.100 0.040 0.000 1.130 315 T CB -0.197 68.683 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.481 120.120 119.800 -0.268 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.264 175.387 176.000 -0.581 0.000 0.979 316 Q CA 0.850 56.361 55.803 -0.487 0.000 0.911 316 Q CB -0.528 27.807 28.738 -0.672 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.761 121.763 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.802 174.048 175.800 0.082 0.000 1.083 317 F CA -3.075 54.988 58.000 0.105 0.000 1.176 317 F CB 1.233 40.350 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 1.302 178.592 177.300 -0.017 0.000 1.153 318 P CA 1.957 65.013 63.100 -0.073 0.000 0.858 318 P CB 0.190 31.726 31.700 -0.274 0.000 0.789 319 H N -1.402 117.801 119.070 0.221 0.000 2.299 319 H HA -0.061 4.495 4.556 -0.000 0.000 0.302 319 H C 2.122 177.591 175.328 0.235 0.000 1.078 319 H CA 1.028 57.195 56.048 0.200 0.000 1.323 319 H CB -1.364 28.519 29.762 0.202 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 -0.180 4.347 4.527 -0.000 0.000 0.299 320 F C 2.531 178.455 175.800 0.206 0.000 1.097 320 F CA 1.152 59.273 58.000 0.200 0.000 1.264 320 F CB -0.275 38.821 39.000 0.161 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.382 115.431 115.700 0.188 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.216 176.861 174.600 0.076 0.000 1.027 321 S CA 1.440 59.697 58.200 0.095 0.000 0.991 321 S CB -0.480 62.833 63.200 0.189 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.714 116.485 115.700 0.119 0.000 2.355 322 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 322 S C 2.021 176.706 174.600 0.142 0.000 1.031 322 S CA 1.143 59.446 58.200 0.172 0.000 0.993 322 S CB -0.530 62.774 63.200 0.173 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.718 121.656 119.914 0.039 0.000 2.427 323 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 323 V C 1.999 178.030 176.094 -0.105 0.000 1.051 323 V CA 1.599 63.878 62.300 -0.035 0.000 1.048 323 V CB -0.439 31.373 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 2.500 178.566 176.094 -0.046 0.000 1.051 324 V CA 2.297 64.484 62.300 -0.188 0.000 1.036 324 V CB -0.479 31.128 31.823 -0.360 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.118 121.386 121.223 0.074 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.427 179.338 176.870 0.068 0.000 1.094 325 L CA 1.965 56.921 54.840 0.193 0.000 0.763 325 L CB -1.150 41.139 42.059 0.383 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 -0.101 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 1.326 175.998 174.900 -0.381 0.000 1.188 326 G CA 0.942 45.694 45.100 -0.580 0.000 0.783 326 G HN 0.400 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 -0.048 4.692 4.740 -0.000 0.000 0.188 327 N C 2.313 177.652 175.510 -0.285 0.000 1.019 327 N CA 1.741 54.670 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 -0.172 122.409 122.820 -0.398 0.000 1.969 328 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 328 A C 2.259 179.556 177.584 -0.477 0.000 1.169 328 A CA 1.665 53.301 52.037 -0.668 0.000 0.635 328 A CB -0.952 17.313 19.000 -1.224 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.630 121.995 122.820 -0.325 0.000 1.898 329 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 329 A C 2.352 179.816 177.584 -0.199 0.000 1.183 329 A CA 1.533 53.446 52.037 -0.207 0.000 0.622 329 A CB -1.185 17.729 19.000 -0.144 0.000 0.824 329 A HN 0.654 nan 8.150 nan 0.000 0.444 330 G N -0.539 108.122 108.800 -0.232 0.000 2.422 330 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 330 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 330 G C 1.150 175.955 174.900 -0.159 0.000 1.140 330 G CA 0.921 45.912 45.100 -0.182 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.793 121.906 121.223 -0.184 0.000 2.599 331 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 331 L C 2.001 178.782 176.870 -0.148 0.000 1.141 331 L CA 0.449 55.191 54.840 -0.163 0.000 0.877 331 L CB -0.561 41.389 42.059 -0.182 0.000 1.009 331 L HN 0.370 nan 8.230 nan 0.000 0.447 332 G N 0.627 109.336 108.800 -0.152 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 0.900 175.731 174.900 -0.116 0.000 1.047 332 G CA 0.760 45.792 45.100 -0.114 0.000 0.869 332 G HN 0.562 nan 8.290 nan 0.000 0.502 333 I N -2.754 117.699 120.570 -0.195 0.000 3.941 333 I HA 0.478 4.648 4.170 -0.000 0.000 0.321 333 I C 1.576 177.608 176.117 -0.142 0.000 1.284 333 I CA 0.250 61.443 61.300 -0.178 0.000 1.226 333 I CB -0.084 37.790 38.000 -0.209 0.000 1.045 333 I HN 0.425 nan 8.210 nan 0.000 0.420 334 M N 0.947 120.422 119.600 -0.209 0.000 2.513 334 M HA 0.805 5.285 4.480 -0.000 0.000 0.250 334 M C 0.494 176.851 176.300 0.096 0.000 1.145 334 M CA -0.120 55.167 55.300 -0.021 0.000 0.948 334 M CB 0.341 32.885 32.600 -0.093 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.192 110.111 108.800 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 -0.745 174.239 174.900 0.141 0.000 0.983 335 G CA -0.524 44.669 45.100 0.154 0.000 0.804 335 G HN 0.856 nan 8.290 nan 0.000 0.531 336 E N 1.647 121.928 120.200 0.135 0.000 2.028 336 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 336 E C -0.232 176.473 176.600 0.175 0.000 1.171 336 E CA -0.655 55.821 56.400 0.127 0.000 1.186 336 E CB 0.079 29.824 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.897 122.262 120.300 0.109 0.000 2.436 337 Y HA 0.067 4.617 4.550 -0.000 0.000 0.336 337 Y C 0.893 176.845 175.900 0.087 0.000 1.049 337 Y CA 0.046 58.224 58.100 0.130 0.000 1.294 337 Y CB 0.482 39.101 38.460 0.264 0.000 1.179 337 Y HN 0.177 nan 8.280 nan 0.000 0.520 338 R N 3.960 124.232 120.500 -0.380 0.000 2.391 338 R HA 0.123 4.463 4.340 -0.000 0.000 0.225 338 R C 0.521 176.534 176.300 -0.480 0.000 1.079 338 R CA 0.345 56.241 56.100 -0.339 0.000 1.147 338 R CB -0.249 29.926 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 0.222 4.182 3.960 -0.000 0.000 0.284 339 G HA3 0.222 4.182 3.960 -0.000 0.000 0.284 339 G C -0.437 174.382 174.900 -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 4.364 118.854 114.554 -0.107 0.000 2.797 340 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 340 T C -2.245 172.398 174.700 -0.095 0.000 0.991 340 T CA -0.914 61.114 62.100 -0.119 0.000 0.979 340 T CB 2.033 70.833 68.868 -0.114 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.336 nan 4.420 nan 0.000 0.281 341 P C 0.451 177.712 177.300 -0.067 0.000 1.252 341 P CA -0.520 62.519 63.100 -0.101 0.000 0.778 341 P CB 1.408 32.974 31.700 -0.224 0.000 0.895 342 R N 1.487 121.978 120.500 -0.016 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.941 177.243 176.300 0.004 0.000 1.100 342 R CA 0.758 56.847 56.100 -0.018 0.000 0.980 342 R CB 0.025 30.308 30.300 -0.029 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.869 119.595 118.700 0.042 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 0.086 0.000 0.971 343 N CA 0.017 53.121 53.050 0.091 0.000 0.938 343 N CB 1.849 40.451 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.478 122.311 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.676 176.747 176.000 0.118 0.000 0.974 344 Q CA 1.719 57.559 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 0.588 nan 8.270 nan 0.000 0.430 345 D N -0.296 120.150 120.400 0.076 0.000 2.117 345 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 345 D C 1.844 178.160 176.300 0.028 0.000 0.987 345 D CA 1.026 55.055 54.000 0.048 0.000 0.829 345 D CB -0.014 40.798 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 0.025 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.497 179.396 176.870 0.049 0.000 1.086 346 L CA 0.735 55.565 54.840 -0.016 0.000 0.760 346 L CB -0.295 41.759 42.059 -0.007 0.000 0.910 346 L HN 0.046 nan 8.230 nan 0.000 0.437 347 Y N 0.795 121.087 120.300 -0.013 0.000 2.114 347 Y HA -0.295 4.255 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 59.965 58.100 -0.008 0.000 1.135 347 Y CB -0.148 38.316 38.460 0.006 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.328 120.795 120.400 0.111 0.000 2.144 348 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 348 D C 2.231 178.499 176.300 -0.052 0.000 0.984 348 D CA 1.458 55.467 54.000 0.015 0.000 0.834 348 D CB -0.484 40.372 40.800 0.093 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.025 123.825 122.820 -0.033 0.000 1.930 349 A HA 0.042 4.362 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 1.855 53.873 52.037 -0.031 0.000 0.627 349 A CB -0.449 18.525 19.000 -0.043 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.480 122.292 122.820 -0.080 0.000 1.929 350 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 350 A C 2.135 179.649 177.584 -0.116 0.000 1.176 350 A CA 1.641 53.631 52.037 -0.078 0.000 0.628 350 A CB -0.360 18.576 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.047 120.204 120.400 -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 -0.281 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 0.337 123.107 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.076 179.656 177.584 -0.008 0.000 1.186 352 A CA 1.393 53.409 52.037 -0.036 0.000 0.620 352 A CB -0.877 18.119 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.508 120.757 120.300 -0.085 0.000 2.242 353 Y HA -0.027 4.523 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 1.096 59.155 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 -0.027 122.757 122.820 -0.060 0.000 1.969 354 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 354 A C 2.045 179.523 177.584 -0.175 0.000 1.169 354 A CA 1.773 53.731 52.037 -0.132 0.000 0.635 354 A CB -0.600 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 -0.562 119.546 120.200 -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 1.080 57.400 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 0.046 119.724 119.800 -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 0.495 56.162 55.803 -0.227 0.000 0.870 356 Q CB 0.179 28.768 28.738 -0.248 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.913 121.924 121.223 -0.353 0.000 2.093 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 357 L C 1.891 178.656 176.870 -0.175 0.000 1.085 357 L CA 1.201 55.861 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 -1.101 119.209 120.400 -0.150 0.000 2.522 358 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 358 K C 1.133 177.679 176.600 -0.090 0.000 1.026 358 K CA 0.554 56.777 56.287 -0.107 0.000 1.119 358 K CB 0.330 32.772 32.500 -0.097 0.000 0.856 358 K HN 0.088 nan 8.250 nan 0.000 0.513 359 E N 0.165 120.306 120.200 -0.098 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.107 176.665 176.600 -0.070 0.000 0.851 359 E CA 0.082 56.436 56.400 -0.077 0.000 1.059 359 E CB 0.405 30.058 29.700 -0.077 0.000 1.065 359 E HN 0.275 nan 8.360 nan 0.000 0.512 360 N N -0.143 118.507 118.700 -0.085 0.000 2.452 360 N HA 0.473 5.213 4.740 -0.000 0.000 0.296 360 N C -0.000 175.473 175.510 -0.062 0.000 1.304 360 N CA 0.741 53.749 53.050 -0.069 0.000 0.956 360 N CB 0.433 38.872 38.487 -0.080 0.000 1.106 360 N HN 0.085 nan 8.380 nan 0.000 0.555 361 G N -0.298 108.470 108.800 -0.053 0.000 2.344 361 G HA2 0.072 4.032 3.960 -0.000 0.000 0.252 361 G HA3 0.072 4.032 3.960 -0.000 0.000 0.252 361 G C -1.180 173.694 174.900 -0.043 0.000 1.415 361 G CA -0.729 44.341 45.100 -0.050 0.000 1.224 361 G HN 0.310 nan 8.290 nan 0.000 0.616 362 V N 3.644 123.534 119.914 -0.040 0.000 2.532 362 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 362 V C 0.951 176.996 176.094 -0.083 0.000 1.041 362 V CA -1.266 61.014 62.300 -0.033 0.000 0.926 362 V CB 1.720 33.542 31.823 -0.002 0.000 0.992 362 V HN 0.584 nan 8.190 nan 0.000 0.457 363 I N 3.401 123.887 120.570 -0.139 0.000 2.533 363 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 363 I C 0.359 176.215 176.117 -0.434 0.000 1.109 363 I CA 0.187 61.267 61.300 -0.368 0.000 1.412 363 I CB 0.031 37.660 38.000 -0.619 0.000 1.396 363 I HN 0.631 nan 8.210 nan 0.000 0.543 364 N N 5.954 124.449 118.700 -0.341 0.000 2.558 364 N HA 0.147 4.887 4.740 -0.000 0.000 0.233 364 N C 0.355 175.729 175.510 -0.227 0.000 1.038 364 N CA -0.237 52.701 53.050 -0.188 0.000 0.934 364 N CB 0.291 38.725 38.487 -0.087 0.000 1.175 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.604 120.903 120.300 -0.003 0.000 2.509 365 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 365 Y C 2.364 178.263 175.900 -0.003 0.000 1.133 365 Y CA 0.759 58.857 58.100 -0.003 0.000 1.283 365 Y CB -0.005 38.453 38.460 -0.003 0.000 1.001 365 Y HN 0.571 nan 8.280 nan 0.000 0.555 366 S N -1.262 114.506 115.700 0.113 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.883 176.503 174.600 0.034 0.000 1.005 366 S CA 1.007 59.247 58.200 0.066 0.000 0.949 366 S CB -0.978 62.252 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.525 121.446 119.914 0.012 0.000 2.307 367 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 367 V C 1.207 177.303 176.094 0.003 0.000 1.045 367 V CA 0.911 63.209 62.300 -0.003 0.000 1.024 367 V CB -0.994 30.812 31.823 -0.027 0.000 0.651 367 V HN 0.377 nan 8.190 nan 0.000 0.449 368 L N 0.795 122.024 121.223 0.010 0.000 2.439 368 L HA 0.143 4.483 4.340 -0.000 0.000 0.269 368 L C 0.283 177.171 176.870 0.030 0.000 1.179 368 L CA 0.435 55.287 54.840 0.020 0.000 0.828 368 L CB -0.177 41.902 42.059 0.033 0.000 1.106 368 L HN 0.132 nan 8.230 nan 0.000 0.467 369 D N 2.472 122.886 120.400 0.022 0.000 3.032 369 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 369 D C -0.371 175.943 176.300 0.024 0.000 1.196 369 D CA 0.051 54.063 54.000 0.020 0.000 0.927 369 D CB -0.296 40.512 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.413 121.657 121.223 0.035 0.000 2.416 370 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 370 L C 1.465 178.348 176.870 0.022 0.000 1.161 370 L CA 0.070 54.931 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 0.158 nan 8.230 nan 0.000 0.464 371 T N 0.954 115.517 114.554 0.015 0.000 3.244 371 T HA 0.215 4.565 4.350 -0.000 0.000 0.186 371 T C 0.482 175.184 174.700 0.003 0.000 0.768 371 T CA 0.143 62.248 62.100 0.008 0.000 2.211 371 T CB -0.006 68.865 68.868 0.006 0.000 2.114 371 T HN 0.606 nan 8.240 nan 0.000 0.420 372 A N 1.931 124.751 122.820 0.000 0.000 2.376 372 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 372 A C -0.101 177.477 177.584 -0.009 0.000 1.271 372 A CA -0.233 51.800 52.037 -0.006 0.000 0.926 372 A CB -0.571 18.426 19.000 -0.005 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.691 121.881 120.200 -0.018 0.000 2.194 373 E HA 0.235 4.585 4.350 -0.000 0.000 0.284 373 E C 0.281 176.856 176.600 -0.041 0.000 1.035 373 E CA -0.028 56.353 56.400 -0.032 0.000 0.836 373 E CB 0.579 30.249 29.700 -0.050 0.000 1.070 373 E HN 0.744 nan 8.360 nan 0.000 0.401 374 E N 4.084 124.261 120.200 -0.038 0.000 2.714 374 E HA 0.090 4.440 4.350 -0.000 0.000 0.219 374 E C 0.823 177.396 176.600 -0.045 0.000 0.979 374 E CA 0.087 56.465 56.400 -0.037 0.000 1.092 374 E CB 0.408 30.095 29.700 -0.022 0.000 1.049 374 E HN 0.648 nan 8.360 nan 0.000 0.487 375 L N 1.110 122.295 121.223 -0.063 0.000 2.201 375 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 375 L C 1.243 178.059 176.870 -0.091 0.000 1.105 375 L CA 0.891 55.690 54.840 -0.067 0.000 0.775 375 L CB -0.314 41.702 42.059 -0.073 0.000 0.913 375 L HN 0.125 nan 8.230 nan 0.000 0.440 376 E N 0.000 120.127 120.200 -0.122 0.000 2.725 376 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 376 E CA 0.000 56.331 56.400 -0.116 0.000 0.976 376 E CB 0.000 29.617 29.700 -0.139 0.000 0.812 376 E HN 0.000 nan 8.360 nan 0.000 0.440