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 2wpe_1_B DATA FIRST_RESID 3 DATA SEQUENCE KAFDLVVIGA GSGGLEAGWN AATLYGKRVA VVDVQTSHGP PFYAALGGTc DATA SEQUENCE VNVGcVPKKL MVTGAQYMDH LRESAGFGWE FDGSSVKANW KKLIAAKNEA DATA SEQUENCE VLDINKSYEG MFNDTEGLDF FLGWGSLESK NVVVVRETAD PKSAVKERLQ DATA SEQUENCE ADHILLATGS WPQMPAIPGI EHCISSNEAF YLPEPPRRVL TVGGGFISVE DATA SEQUENCE FAGIFNAYKP PGGKVTLCYR NNLILRGFDE TIREEVTKQL TANGIEIMTN DATA SEQUENCE ENPAKVSLNT DGSKHVTFES GKTLDVDVVM MAIGRIPRTN DLQLGNVGVK DATA SEQUENCE LTPKGGVQVD EFSRTNVPNI YAIGDITDRL MLTPVAINEG AALVDTVFGN DATA SEQUENCE KPRKTDHTRV ASAVFSIPPI GTCGLIEEVA AKEFEKVAVY MSSFTPLMHN DATA SEQUENCE ISGSKYKKFV AKIVTNHSDG TVLGVHLLGD GAPEIIQAVG VCLRLNAKIS DATA SEQUENCE DFYNTIGVHP TSAEELCSMR TPSYYYVKGE KMEKLP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.547 176.600 -0.088 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3 K CB 0.000 32.578 32.500 0.130 0.000 1.064 4 A N 2.379 125.015 122.820 -0.306 0.000 2.295 4 A HA 0.947 5.267 4.320 -0.000 0.000 0.318 4 A C -0.967 176.312 177.584 -0.508 0.000 1.134 4 A CA -0.200 51.698 52.037 -0.232 0.000 0.827 4 A CB 0.504 19.415 19.000 -0.149 0.000 1.136 4 A HN 0.443 nan 8.150 nan 0.000 0.493 5 F N -0.456 119.522 119.950 0.046 0.000 2.665 5 F HA 0.267 4.794 4.527 -0.000 0.000 0.308 5 F C 0.599 176.454 175.800 0.092 0.000 1.112 5 F CA -0.663 57.380 58.000 0.071 0.000 0.972 5 F CB 2.065 41.117 39.000 0.087 0.000 1.295 5 F HN 0.679 nan 8.300 nan 0.000 0.440 6 D N 0.765 121.340 120.400 0.291 0.000 2.149 6 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 6 D C -0.111 176.445 176.300 0.426 0.000 0.972 6 D CA 1.509 55.672 54.000 0.272 0.000 0.835 6 D CB 0.553 41.375 40.800 0.036 0.000 0.966 6 D HN 0.136 nan 8.370 nan 0.000 0.476 7 L N 0.742 122.171 121.223 0.343 0.000 2.438 7 L HA 0.319 4.659 4.340 -0.000 0.000 0.270 7 L C -1.292 175.702 176.870 0.207 0.000 0.972 7 L CA -0.695 54.354 54.840 0.349 0.000 0.831 7 L CB 2.304 44.568 42.059 0.343 0.000 1.273 7 L HN -0.359 nan 8.230 nan 0.000 0.405 8 V N 5.468 125.485 119.914 0.172 0.000 2.409 8 V HA 0.569 4.689 4.120 -0.000 0.000 0.291 8 V C -0.543 175.605 176.094 0.089 0.000 1.020 8 V CA -0.740 61.585 62.300 0.042 0.000 0.848 8 V CB 1.885 33.690 31.823 -0.030 0.000 0.990 8 V HN 0.479 nan 8.190 nan 0.000 0.430 9 V N 6.307 126.267 119.914 0.077 0.000 2.370 9 V HA 0.484 4.604 4.120 -0.000 0.000 0.283 9 V C -0.057 176.072 176.094 0.059 0.000 1.023 9 V CA -0.415 61.947 62.300 0.104 0.000 0.857 9 V CB 1.620 33.528 31.823 0.142 0.000 0.985 9 V HN 0.683 nan 8.190 nan 0.000 0.443 10 I N 4.521 125.121 120.570 0.051 0.000 2.304 10 I HA 0.688 4.858 4.170 -0.000 0.000 0.291 10 I C 0.767 176.904 176.117 0.034 0.000 1.018 10 I CA -0.049 61.259 61.300 0.015 0.000 1.260 10 I CB 1.126 39.125 38.000 -0.002 0.000 1.390 10 I HN 0.880 nan 8.210 nan 0.000 0.475 11 G N 4.565 113.378 108.800 0.022 0.000 3.373 11 G HA2 0.086 4.045 3.960 -0.000 0.000 0.685 11 G HA3 0.086 4.045 3.960 -0.000 0.000 0.685 11 G C -0.244 174.731 174.900 0.127 0.000 1.166 11 G CA -0.441 44.693 45.100 0.057 0.000 1.063 11 G HN 0.949 nan 8.290 nan 0.000 0.481 12 A N 1.743 124.668 122.820 0.176 0.000 3.118 12 A HA 0.729 5.049 4.320 -0.000 0.000 0.256 12 A C 1.341 179.058 177.584 0.222 0.000 1.667 12 A CA 1.218 53.417 52.037 0.270 0.000 1.338 12 A CB -0.328 18.920 19.000 0.412 0.000 1.127 12 A HN 2.018 nan 8.150 nan 0.000 0.634 13 G N -0.909 107.995 108.800 0.172 0.000 2.971 13 G HA2 0.416 4.376 3.960 -0.000 0.000 0.235 13 G HA3 0.416 4.376 3.960 -0.000 0.000 0.235 13 G C 1.006 175.980 174.900 0.123 0.000 1.351 13 G CA 0.402 45.595 45.100 0.155 0.000 1.039 13 G HN 0.259 nan 8.290 nan 0.000 0.563 14 S N -0.317 115.449 115.700 0.111 0.000 2.359 14 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 14 S C 2.434 177.074 174.600 0.067 0.000 1.039 14 S CA 1.919 60.166 58.200 0.078 0.000 1.042 14 S CB -0.669 62.580 63.200 0.082 0.000 0.915 14 S HN 0.808 nan 8.310 nan 0.000 0.439 15 G N 0.822 109.673 108.800 0.086 0.000 2.394 15 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 15 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 15 G C 1.430 176.388 174.900 0.095 0.000 1.165 15 G CA 0.789 45.940 45.100 0.085 0.000 0.784 15 G HN 0.565 nan 8.290 nan 0.000 0.535 16 G N 0.845 109.711 108.800 0.111 0.000 2.418 16 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 16 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 16 G C 1.771 176.755 174.900 0.139 0.000 1.158 16 G CA 0.643 45.823 45.100 0.133 0.000 0.771 16 G HN 0.396 nan 8.290 nan 0.000 0.545 17 L N -0.162 121.125 121.223 0.107 0.000 2.072 17 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 17 L C 2.754 179.653 176.870 0.048 0.000 1.079 17 L CA 1.307 56.181 54.840 0.056 0.000 0.752 17 L CB -0.389 41.637 42.059 -0.055 0.000 0.906 17 L HN 0.241 nan 8.230 nan 0.000 0.436 18 E N 0.738 120.956 120.200 0.029 0.000 2.085 18 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 18 E C 2.119 178.802 176.600 0.139 0.000 0.994 18 E CA 1.666 58.099 56.400 0.054 0.000 0.801 18 E CB -0.060 29.658 29.700 0.029 0.000 0.743 18 E HN 0.378 nan 8.360 nan 0.000 0.453 19 A N 0.194 123.091 122.820 0.129 0.000 1.877 19 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 19 A C 2.464 180.155 177.584 0.179 0.000 1.186 19 A CA 1.812 53.938 52.037 0.148 0.000 0.620 19 A CB -1.449 17.629 19.000 0.130 0.000 0.822 19 A HN 0.424 nan 8.150 nan 0.000 0.443 20 G N -1.066 107.839 108.800 0.175 0.000 2.545 20 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 20 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 20 G C 1.506 176.494 174.900 0.147 0.000 1.218 20 G CA 1.057 46.257 45.100 0.167 0.000 0.787 20 G HN 0.623 nan 8.290 nan 0.000 0.571 21 W N 1.820 123.086 121.300 -0.057 0.000 2.298 21 W HA -0.216 4.444 4.660 -0.000 0.000 0.328 21 W C 2.421 178.930 176.519 -0.017 0.000 1.259 21 W CA 2.045 59.340 57.345 -0.084 0.000 1.251 21 W CB -0.553 28.831 29.460 -0.127 0.000 1.161 21 W HN 0.210 nan 8.180 nan 0.000 0.466 22 N N 0.483 119.356 118.700 0.289 0.000 2.018 22 N HA -0.199 4.541 4.740 -0.000 0.000 0.196 22 N C 1.916 177.562 175.510 0.227 0.000 1.043 22 N CA 2.687 55.874 53.050 0.229 0.000 0.856 22 N CB -1.408 37.240 38.487 0.269 0.000 1.042 22 N HN 0.178 nan 8.380 nan 0.000 0.423 23 A N 0.741 123.704 122.820 0.238 0.000 1.896 23 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 23 A C 2.330 179.919 177.584 0.008 0.000 1.206 23 A CA 2.769 54.904 52.037 0.163 0.000 0.647 23 A CB -1.243 17.815 19.000 0.095 0.000 0.828 23 A HN 0.397 nan 8.150 nan 0.000 0.455 24 A N -1.043 121.737 122.820 -0.067 0.000 1.840 24 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 24 A C 2.507 179.953 177.584 -0.230 0.000 1.198 24 A CA 2.710 54.657 52.037 -0.150 0.000 0.608 24 A CB -1.397 17.495 19.000 -0.181 0.000 0.839 24 A HN 0.869 nan 8.150 nan 0.000 0.443 25 T N -1.828 112.493 114.554 -0.388 0.000 2.857 25 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 25 T C 1.768 176.291 174.700 -0.294 0.000 1.048 25 T CA 1.384 63.220 62.100 -0.440 0.000 1.139 25 T CB -0.388 68.042 68.868 -0.730 0.000 0.874 25 T HN 0.246 nan 8.240 nan 0.000 0.455 26 L N -1.684 119.381 121.223 -0.262 0.000 2.249 26 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 26 L C 1.718 178.222 176.870 -0.610 0.000 1.090 26 L CA 0.844 55.416 54.840 -0.445 0.000 0.802 26 L CB -0.164 41.550 42.059 -0.576 0.000 0.947 26 L HN 0.224 nan 8.230 nan 0.000 0.453 27 Y N -0.634 119.616 120.300 -0.084 0.000 2.500 27 Y HA 0.331 4.881 4.550 -0.000 0.000 0.246 27 Y C 1.693 177.523 175.900 -0.116 0.000 1.146 27 Y CA 0.074 58.128 58.100 -0.077 0.000 1.230 27 Y CB 0.484 38.916 38.460 -0.047 0.000 1.214 27 Y HN 0.154 nan 8.280 nan 0.000 0.526 28 G N 0.993 109.765 108.800 -0.047 0.000 2.233 28 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.270 28 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.270 28 G C 0.335 175.189 174.900 -0.077 0.000 1.011 28 G CA 0.133 45.191 45.100 -0.069 0.000 0.762 28 G HN 0.065 nan 8.290 nan 0.000 0.511 29 K N -0.407 119.917 120.400 -0.127 0.000 2.149 29 K HA 0.376 4.695 4.320 -0.000 0.000 0.245 29 K C 0.690 177.224 176.600 -0.110 0.000 1.024 29 K CA -0.573 55.581 56.287 -0.221 0.000 0.899 29 K CB 0.626 32.775 32.500 -0.584 0.000 1.038 29 K HN 0.324 nan 8.250 nan 0.000 0.496 30 R N 1.166 121.638 120.500 -0.047 0.000 2.310 30 R HA 0.343 4.683 4.340 -0.000 0.000 0.324 30 R C -1.210 175.254 176.300 0.273 0.000 0.955 30 R CA -0.449 55.715 56.100 0.106 0.000 0.830 30 R CB 0.737 31.085 30.300 0.081 0.000 1.154 30 R HN 0.246 nan 8.270 nan 0.000 0.458 31 V N 2.735 122.830 119.914 0.302 0.000 2.604 31 V HA 0.703 4.823 4.120 -0.000 0.000 0.305 31 V C -0.432 175.734 176.094 0.119 0.000 1.043 31 V CA -0.952 61.478 62.300 0.217 0.000 0.888 31 V CB 1.772 33.670 31.823 0.124 0.000 0.995 31 V HN 0.874 nan 8.190 nan 0.000 0.429 32 A N 3.631 126.338 122.820 -0.188 0.000 2.355 32 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 32 A C -1.098 176.474 177.584 -0.020 0.000 1.094 32 A CA -0.600 51.234 52.037 -0.337 0.000 0.764 32 A CB 1.840 20.137 19.000 -1.172 0.000 1.230 32 A HN 0.743 nan 8.150 nan 0.000 0.448 33 V N 2.807 122.784 119.914 0.104 0.000 2.483 33 V HA 0.448 4.567 4.120 -0.000 0.000 0.297 33 V C -0.471 175.583 176.094 -0.067 0.000 1.027 33 V CA -0.566 61.804 62.300 0.117 0.000 0.855 33 V CB 1.632 33.679 31.823 0.373 0.000 0.995 33 V HN 0.700 nan 8.190 nan 0.000 0.424 34 V N 3.392 123.248 119.914 -0.096 0.000 2.394 34 V HA 0.629 4.748 4.120 -0.000 0.000 0.282 34 V C -0.402 175.556 176.094 -0.228 0.000 1.031 34 V CA -0.318 61.829 62.300 -0.256 0.000 0.881 34 V CB 1.641 33.352 31.823 -0.188 0.000 0.982 34 V HN 0.888 nan 8.190 nan 0.000 0.451 35 D N 1.822 121.997 120.400 -0.375 0.000 2.581 35 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 35 D C 0.557 176.698 176.300 -0.265 0.000 1.143 35 D CA -0.392 53.507 54.000 -0.169 0.000 0.881 35 D CB 2.993 43.903 40.800 0.183 0.000 1.500 35 D HN 0.402 nan 8.370 nan 0.000 0.458 36 V N -0.118 119.569 119.914 -0.379 0.000 3.461 36 V HA 0.219 4.339 4.120 -0.000 0.000 0.267 36 V C 0.476 176.531 176.094 -0.065 0.000 1.186 36 V CA 0.948 62.914 62.300 -0.557 0.000 1.154 36 V CB -0.213 30.789 31.823 -1.368 0.000 0.802 36 V HN 0.467 nan 8.190 nan 0.000 0.474 37 Q N -0.569 119.279 119.800 0.080 0.000 2.472 37 Q HA 0.365 4.705 4.340 -0.000 0.000 0.281 37 Q C 0.373 176.461 176.000 0.147 0.000 0.997 37 Q CA 0.355 56.242 55.803 0.140 0.000 0.828 37 Q CB 2.234 31.058 28.738 0.145 0.000 1.443 37 Q HN 0.411 nan 8.270 nan 0.000 0.390 38 T N -2.079 112.518 114.554 0.071 0.000 3.022 38 T HA 0.272 4.621 4.350 -0.000 0.000 0.250 38 T C 0.501 175.171 174.700 -0.050 0.000 1.060 38 T CA 0.316 62.403 62.100 -0.022 0.000 1.013 38 T CB 0.439 69.264 68.868 -0.070 0.000 0.982 38 T HN 0.234 nan 8.240 nan 0.000 0.508 39 S N 0.853 116.536 115.700 -0.028 0.000 2.550 39 S HA 0.492 4.961 4.470 -0.000 0.000 0.270 39 S C -0.969 173.594 174.600 -0.061 0.000 1.145 39 S CA -0.959 57.212 58.200 -0.049 0.000 0.852 39 S CB 1.053 64.187 63.200 -0.110 0.000 1.119 39 S HN 0.712 nan 8.310 nan 0.000 0.465 40 H N 1.116 120.174 119.070 -0.020 0.000 2.603 40 H HA 0.775 5.331 4.556 -0.000 0.000 0.370 40 H C 0.737 176.034 175.328 -0.051 0.000 1.225 40 H CA 0.376 56.435 56.048 0.018 0.000 1.410 40 H CB 0.328 30.130 29.762 0.066 0.000 1.495 40 H HN 1.248 nan 8.280 nan 0.000 0.602 41 G N 0.156 108.957 108.800 0.003 0.000 2.498 41 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.651 41 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.651 41 G C -3.010 171.419 174.900 -0.784 0.000 1.284 41 G CA -0.828 43.990 45.100 -0.471 0.000 0.950 41 G HN 0.771 nan 8.290 nan 0.000 0.511 42 P HA 0.209 nan 4.420 nan 0.000 0.266 42 P C -1.695 175.218 177.300 -0.644 0.000 1.195 42 P CA -0.612 61.902 63.100 -0.975 0.000 0.768 42 P CB 0.653 32.005 31.700 -0.579 0.000 0.838 43 P HA 0.167 nan 4.420 nan 0.000 0.260 43 P C 0.414 177.484 177.300 -0.384 0.000 1.222 43 P CA 0.593 63.330 63.100 -0.605 0.000 0.843 43 P CB 0.381 31.726 31.700 -0.591 0.000 1.159 44 F N -1.861 118.031 119.950 -0.096 0.000 2.727 44 F HA 0.244 4.771 4.527 -0.000 0.000 0.302 44 F C 1.224 177.238 175.800 0.356 0.000 1.097 44 F CA -0.896 57.216 58.000 0.186 0.000 1.330 44 F CB -0.893 38.213 39.000 0.176 0.000 1.084 44 F HN -0.254 nan 8.300 nan 0.000 0.578 45 Y N -1.074 119.423 120.300 0.328 0.000 2.765 45 Y HA -0.395 4.155 4.550 -0.000 0.000 0.475 45 Y C 1.691 177.762 175.900 0.284 0.000 1.123 45 Y CA 0.170 58.455 58.100 0.309 0.000 2.832 45 Y CB -2.003 36.683 38.460 0.376 0.000 1.104 45 Y HN 0.014 nan 8.280 nan 0.000 0.602 46 A N 2.091 125.219 122.820 0.514 0.000 2.520 46 A HA 0.586 4.905 4.320 -0.000 0.000 0.235 46 A C 0.561 178.295 177.584 0.250 0.000 1.065 46 A CA 0.874 53.117 52.037 0.343 0.000 0.764 46 A CB -0.019 19.199 19.000 0.364 0.000 1.002 46 A HN 1.480 nan 8.150 nan 0.000 0.502 47 A N 0.715 123.649 122.820 0.190 0.000 2.594 47 A HA 0.605 4.925 4.320 -0.000 0.000 0.307 47 A C -0.537 177.144 177.584 0.162 0.000 1.203 47 A CA -0.510 51.618 52.037 0.153 0.000 0.644 47 A CB -0.164 18.906 19.000 0.117 0.000 1.349 47 A HN 2.000 nan 8.150 nan 0.000 0.510 48 L N 0.997 122.310 121.223 0.149 0.000 2.667 48 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 48 L C 1.213 178.218 176.870 0.226 0.000 1.217 48 L CA 2.735 57.672 54.840 0.161 0.000 0.935 48 L CB -0.308 41.711 42.059 -0.068 0.000 1.193 48 L HN 2.125 nan 8.230 nan 0.000 0.493 49 G N 1.904 110.897 108.800 0.321 0.000 2.278 49 G HA2 0.169 4.128 3.960 -0.000 0.000 0.210 49 G HA3 0.169 4.128 3.960 -0.000 0.000 0.210 49 G C 1.218 176.266 174.900 0.245 0.000 1.000 49 G CA 0.181 45.520 45.100 0.399 0.000 0.635 49 G HN 2.171 nan 8.290 nan 0.000 0.495 50 G N -1.377 107.541 108.800 0.196 0.000 2.660 50 G HA2 0.121 4.081 3.960 -0.000 0.000 0.215 50 G HA3 0.121 4.081 3.960 -0.000 0.000 0.215 50 G C 0.718 175.711 174.900 0.155 0.000 1.345 50 G CA 0.796 45.999 45.100 0.172 0.000 0.877 50 G HN 1.224 nan 8.290 nan 0.000 0.549 51 T N -0.426 114.223 114.554 0.159 0.000 2.857 51 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 51 T C 2.455 177.210 174.700 0.092 0.000 1.048 51 T CA 2.345 64.536 62.100 0.151 0.000 1.139 51 T CB -0.525 68.452 68.868 0.182 0.000 0.874 51 T HN 1.062 nan 8.240 nan 0.000 0.455 52 c N 1.404 120.064 118.600 0.099 0.000 2.413 52 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 52 c C 2.723 176.819 174.090 0.010 0.000 1.228 52 c CA 0.702 57.073 56.329 0.071 0.000 1.731 52 c CB -1.233 41.327 42.510 0.083 0.000 2.042 52 c HN 0.368 nan 8.230 nan 0.000 0.468 53 V N 2.132 122.061 119.914 0.024 0.000 2.287 53 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 53 V C 2.364 178.401 176.094 -0.096 0.000 1.053 53 V CA 2.565 64.844 62.300 -0.034 0.000 1.027 53 V CB -0.756 31.064 31.823 -0.004 0.000 0.646 53 V HN 0.613 nan 8.190 nan 0.000 0.447 54 N N 0.079 118.750 118.700 -0.049 0.000 2.305 54 N HA 0.003 4.743 4.740 -0.000 0.000 0.179 54 N C 0.881 176.251 175.510 -0.234 0.000 1.019 54 N CA 1.737 54.752 53.050 -0.058 0.000 0.869 54 N CB 0.809 39.359 38.487 0.106 0.000 1.000 54 N HN 0.550 nan 8.380 nan 0.000 0.431 55 V N -2.914 116.827 119.914 -0.287 0.000 2.965 55 V HA 0.692 4.812 4.120 -0.000 0.000 0.403 55 V C 0.159 176.047 176.094 -0.344 0.000 1.393 55 V CA -0.479 61.427 62.300 -0.656 0.000 1.554 55 V CB 0.580 32.343 31.823 -0.099 0.000 1.360 55 V HN 0.186 nan 8.190 nan 0.000 0.657 56 G N -0.259 108.398 108.800 -0.238 0.000 3.000 56 G HA2 0.302 4.261 3.960 -0.000 0.000 0.170 56 G HA3 0.302 4.261 3.960 -0.000 0.000 0.170 56 G C 0.803 175.765 174.900 0.103 0.000 1.160 56 G CA 0.585 45.740 45.100 0.091 0.000 0.945 56 G HN 0.316 nan 8.290 nan 0.000 0.593 57 c N 0.019 118.681 118.600 0.104 0.000 2.376 57 c HA -0.060 4.510 4.570 -0.000 0.000 0.275 57 c C 2.822 176.897 174.090 -0.024 0.000 1.200 57 c CA 1.097 57.465 56.329 0.066 0.000 1.756 57 c CB -1.587 40.955 42.510 0.054 0.000 2.050 57 c HN 0.302 nan 8.230 nan 0.000 0.460 58 V N 2.925 122.806 119.914 -0.054 0.000 2.223 58 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 58 V C 0.332 176.357 176.094 -0.115 0.000 1.045 58 V CA 2.740 64.980 62.300 -0.101 0.000 1.000 58 V CB -1.980 29.777 31.823 -0.110 0.000 0.635 58 V HN 0.387 nan 8.190 nan 0.000 0.445 59 P HA -0.168 nan 4.420 nan 0.000 0.219 59 P C 1.367 178.705 177.300 0.063 0.000 1.150 59 P CA 1.639 64.684 63.100 -0.092 0.000 0.814 59 P CB -0.047 31.509 31.700 -0.240 0.000 0.787 60 K N 0.965 121.462 120.400 0.161 0.000 2.057 60 K HA -0.157 4.162 4.320 -0.000 0.000 0.206 60 K C 2.187 178.704 176.600 -0.139 0.000 1.050 60 K CA 1.561 57.874 56.287 0.043 0.000 0.935 60 K CB -0.975 31.567 32.500 0.069 0.000 0.715 60 K HN -0.167 nan 8.250 nan 0.000 0.439 61 K N 1.256 121.544 120.400 -0.186 0.000 2.032 61 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 61 K C 1.946 178.412 176.600 -0.224 0.000 1.048 61 K CA 1.705 57.789 56.287 -0.338 0.000 0.927 61 K CB -0.607 31.632 32.500 -0.435 0.000 0.712 61 K HN 0.323 nan 8.250 nan 0.000 0.441 62 L N -0.231 120.899 121.223 -0.155 0.000 2.042 62 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 62 L C 2.519 179.336 176.870 -0.089 0.000 1.076 62 L CA 1.671 56.445 54.840 -0.111 0.000 0.749 62 L CB -0.360 41.633 42.059 -0.110 0.000 0.893 62 L HN 0.283 nan 8.230 nan 0.000 0.432 63 M N -1.550 117.976 119.600 -0.123 0.000 2.288 63 M HA -0.114 4.366 4.480 -0.000 0.000 0.266 63 M C 2.217 178.480 176.300 -0.062 0.000 1.072 63 M CA 0.860 56.081 55.300 -0.132 0.000 1.132 63 M CB -0.141 32.313 32.600 -0.243 0.000 1.386 63 M HN 0.022 nan 8.290 nan 0.000 0.432 64 V N 0.128 119.972 119.914 -0.116 0.000 2.358 64 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 64 V C 2.307 178.385 176.094 -0.028 0.000 1.047 64 V CA 2.141 64.400 62.300 -0.069 0.000 1.035 64 V CB -0.918 30.870 31.823 -0.058 0.000 0.658 64 V HN 0.479 nan 8.190 nan 0.000 0.452 65 T N 0.291 114.816 114.554 -0.048 0.000 2.720 65 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 65 T C 1.906 176.614 174.700 0.013 0.000 1.037 65 T CA 1.593 63.663 62.100 -0.050 0.000 1.144 65 T CB -0.641 68.210 68.868 -0.028 0.000 0.864 65 T HN 0.629 nan 8.240 nan 0.000 0.444 66 G N 1.152 110.057 108.800 0.176 0.000 2.446 66 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.217 66 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.217 66 G C 1.837 176.948 174.900 0.352 0.000 1.168 66 G CA 0.918 46.271 45.100 0.421 0.000 0.771 66 G HN 0.584 nan 8.290 nan 0.000 0.551 67 A N 0.364 123.348 122.820 0.274 0.000 1.972 67 A HA -0.083 4.236 4.320 -0.000 0.000 0.219 67 A C 2.308 179.865 177.584 -0.044 0.000 1.169 67 A CA 1.909 54.006 52.037 0.101 0.000 0.635 67 A CB -0.405 18.662 19.000 0.112 0.000 0.810 67 A HN 0.484 nan 8.150 nan 0.000 0.446 68 Q N -1.632 118.092 119.800 -0.126 0.000 2.234 68 Q HA -0.206 4.133 4.340 -0.000 0.000 0.206 68 Q C 1.540 177.327 176.000 -0.355 0.000 0.980 68 Q CA 1.611 57.238 55.803 -0.293 0.000 0.869 68 Q CB -0.378 28.144 28.738 -0.359 0.000 0.912 68 Q HN 0.849 nan 8.270 nan 0.000 0.436 69 Y N 0.092 120.398 120.300 0.011 0.000 2.333 69 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 69 Y C 2.160 178.061 175.900 0.001 0.000 1.144 69 Y CA 1.111 59.254 58.100 0.072 0.000 1.228 69 Y CB -0.281 38.202 38.460 0.039 0.000 0.985 69 Y HN 0.199 nan 8.280 nan 0.000 0.542 70 M N -0.032 119.595 119.600 0.044 0.000 2.117 70 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 70 M C 1.175 177.499 176.300 0.040 0.000 1.065 70 M CA 2.066 57.381 55.300 0.024 0.000 1.114 70 M CB -0.045 32.533 32.600 -0.036 0.000 1.361 70 M HN 0.077 nan 8.290 nan 0.000 0.408 71 D N -0.442 119.938 120.400 -0.034 0.000 2.097 71 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 71 D C 1.711 178.022 176.300 0.018 0.000 0.984 71 D CA 1.635 55.614 54.000 -0.035 0.000 0.826 71 D CB -0.698 40.017 40.800 -0.142 0.000 0.973 71 D HN 0.580 nan 8.370 nan 0.000 0.460 72 H N -0.037 119.065 119.070 0.053 0.000 2.352 72 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 72 H C 2.166 177.567 175.328 0.120 0.000 1.097 72 H CA 0.675 56.757 56.048 0.058 0.000 1.311 72 H CB 0.010 29.786 29.762 0.024 0.000 1.377 72 H HN 0.064 nan 8.280 nan 0.000 0.504 73 L N 0.076 121.471 121.223 0.286 0.000 1.994 73 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 73 L C 2.686 179.774 176.870 0.364 0.000 1.071 73 L CA 1.503 56.547 54.840 0.341 0.000 0.745 73 L CB -0.424 41.835 42.059 0.333 0.000 0.892 73 L HN 0.253 nan 8.230 nan 0.000 0.431 74 R N 0.611 121.255 120.500 0.240 0.000 2.081 74 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 74 R C 2.070 178.496 176.300 0.209 0.000 1.131 74 R CA 1.569 57.778 56.100 0.181 0.000 0.960 74 R CB -0.065 30.315 30.300 0.134 0.000 0.856 74 R HN 0.389 nan 8.270 nan 0.000 0.436 75 E N 0.118 120.458 120.200 0.232 0.000 2.204 75 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 75 E C 1.885 178.712 176.600 0.377 0.000 0.989 75 E CA 1.275 57.846 56.400 0.284 0.000 0.824 75 E CB 0.077 29.941 29.700 0.273 0.000 0.756 75 E HN 0.477 nan 8.360 nan 0.000 0.477 76 S N 0.799 116.708 115.700 0.349 0.000 2.419 76 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 76 S C 2.156 177.088 174.600 0.555 0.000 1.016 76 S CA 0.817 59.267 58.200 0.416 0.000 0.974 76 S CB -0.083 63.285 63.200 0.279 0.000 0.786 76 S HN 0.272 nan 8.310 nan 0.000 0.492 77 A N 1.790 124.842 122.820 0.386 0.000 1.930 77 A HA 0.253 4.573 4.320 -0.000 0.000 0.217 77 A C 2.375 180.085 177.584 0.210 0.000 1.175 77 A CA 1.313 53.509 52.037 0.264 0.000 0.627 77 A CB -1.676 17.396 19.000 0.121 0.000 0.815 77 A HN 0.674 nan 8.150 nan 0.000 0.443 78 G N -1.730 107.198 108.800 0.214 0.000 2.470 78 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 78 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 78 G C 0.892 175.686 174.900 -0.176 0.000 1.121 78 G CA 0.799 45.899 45.100 -0.000 0.000 0.766 78 G HN 0.492 nan 8.290 nan 0.000 0.553 79 F N -0.092 119.959 119.950 0.168 0.000 2.647 79 F HA 0.404 4.931 4.527 -0.000 0.000 0.300 79 F C 1.743 177.588 175.800 0.075 0.000 1.106 79 F CA 0.245 58.340 58.000 0.159 0.000 1.313 79 F CB 0.961 40.115 39.000 0.257 0.000 1.007 79 F HN 0.194 nan 8.300 nan 0.000 0.536 80 G N -0.980 107.904 108.800 0.140 0.000 2.176 80 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 80 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 80 G C -0.147 174.710 174.900 -0.073 0.000 0.986 80 G CA -0.770 44.312 45.100 -0.031 0.000 0.643 80 G HN 0.234 nan 8.290 nan 0.000 0.522 81 W N 1.547 122.950 121.300 0.173 0.000 2.266 81 W HA 0.623 5.282 4.660 -0.000 0.000 0.317 81 W C 0.668 177.310 176.519 0.205 0.000 1.310 81 W CA -0.119 57.351 57.345 0.209 0.000 1.207 81 W CB 0.604 30.220 29.460 0.260 0.000 1.199 81 W HN 0.120 nan 8.180 nan 0.000 0.544 82 E N 3.495 123.939 120.200 0.406 0.000 2.234 82 E HA 0.569 4.918 4.350 -0.000 0.000 0.266 82 E C -0.962 175.860 176.600 0.370 0.000 0.877 82 E CA -0.878 55.653 56.400 0.218 0.000 0.758 82 E CB 1.742 31.501 29.700 0.099 0.000 1.170 82 E HN 0.312 nan 8.360 nan 0.000 0.415 83 F N -0.750 119.273 119.950 0.121 0.000 2.858 83 F HA 0.307 4.834 4.527 -0.001 0.000 0.319 83 F C -1.339 174.506 175.800 0.075 0.000 1.166 83 F CA -1.377 56.683 58.000 0.101 0.000 0.899 83 F CB 0.701 39.772 39.000 0.117 0.000 1.332 83 F HN 0.139 nan 8.300 nan 0.000 0.461 84 D N 1.197 121.748 120.400 0.251 0.000 2.383 84 D HA 0.290 4.930 4.640 -0.000 0.000 0.245 84 D C 1.220 177.594 176.300 0.122 0.000 1.263 84 D CA 0.658 54.727 54.000 0.115 0.000 0.936 84 D CB 1.085 41.966 40.800 0.135 0.000 1.053 84 D HN 0.871 nan 8.370 nan 0.000 0.507 85 G N 2.234 110.982 108.800 -0.087 0.000 2.408 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 85 G C 1.524 176.454 174.900 0.050 0.000 1.150 85 G CA 0.939 46.007 45.100 -0.055 0.000 0.776 85 G HN 0.552 nan 8.290 nan 0.000 0.542 86 S N 1.163 116.882 115.700 0.032 0.000 2.465 86 S HA -0.146 4.324 4.470 -0.000 0.000 0.241 86 S C 2.268 176.908 174.600 0.068 0.000 1.000 86 S CA 1.841 60.067 58.200 0.043 0.000 0.964 86 S CB -0.451 62.767 63.200 0.030 0.000 0.763 86 S HN 0.585 nan 8.310 nan 0.000 0.512 87 S N 0.182 115.941 115.700 0.099 0.000 2.558 87 S HA 0.258 4.727 4.470 -0.000 0.000 0.217 87 S C 0.431 175.096 174.600 0.108 0.000 0.975 87 S CA -0.302 57.958 58.200 0.100 0.000 0.912 87 S CB -0.418 62.848 63.200 0.110 0.000 0.776 87 S HN 0.289 nan 8.310 nan 0.000 0.526 88 V N 3.122 123.116 119.914 0.134 0.000 2.572 88 V HA 0.371 4.490 4.120 -0.000 0.000 0.291 88 V C 0.090 176.236 176.094 0.086 0.000 1.039 88 V CA -0.042 62.336 62.300 0.131 0.000 1.055 88 V CB 0.466 32.400 31.823 0.186 0.000 0.969 88 V HN 0.688 nan 8.190 nan 0.000 0.482 89 K N 4.126 124.569 120.400 0.071 0.000 2.498 89 K HA 0.820 5.140 4.320 -0.000 0.000 0.254 89 K C -0.964 175.681 176.600 0.075 0.000 0.933 89 K CA -0.676 55.653 56.287 0.071 0.000 0.806 89 K CB 2.134 34.679 32.500 0.074 0.000 1.301 89 K HN 0.638 nan 8.250 nan 0.000 0.432 90 A N 3.040 125.914 122.820 0.091 0.000 2.279 90 A HA 0.251 4.571 4.320 -0.000 0.000 0.306 90 A C -0.667 177.110 177.584 0.322 0.000 1.300 90 A CA -0.692 51.431 52.037 0.143 0.000 0.925 90 A CB -0.035 18.966 19.000 0.002 0.000 1.152 90 A HN 0.723 nan 8.150 nan 0.000 0.544 91 N N 3.402 122.292 118.700 0.318 0.000 2.555 91 N HA -0.023 4.717 4.740 -0.000 0.000 0.244 91 N C 0.877 176.586 175.510 0.330 0.000 1.114 91 N CA -0.501 52.721 53.050 0.286 0.000 0.963 91 N CB 0.060 38.642 38.487 0.158 0.000 1.276 91 N HN 0.900 nan 8.380 nan 0.000 0.510 92 W N 4.482 125.875 121.300 0.155 0.000 2.358 92 W HA -0.165 4.494 4.660 -0.000 0.000 0.303 92 W C 0.810 177.301 176.519 -0.046 0.000 1.208 92 W CA 1.081 58.398 57.345 -0.046 0.000 1.274 92 W CB 0.242 29.711 29.460 0.015 0.000 1.138 92 W HN 0.448 nan 8.180 nan 0.000 0.515 93 K N 0.386 120.872 120.400 0.143 0.000 2.103 93 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 93 K C 1.978 178.535 176.600 -0.072 0.000 1.048 93 K CA 2.072 58.367 56.287 0.014 0.000 0.930 93 K CB -0.336 32.227 32.500 0.104 0.000 0.716 93 K HN -0.084 nan 8.250 nan 0.000 0.444 94 K N 1.467 121.851 120.400 -0.027 0.000 2.057 94 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 94 K C 1.946 178.476 176.600 -0.118 0.000 1.050 94 K CA 0.857 57.117 56.287 -0.044 0.000 0.935 94 K CB -0.333 32.171 32.500 0.006 0.000 0.715 94 K HN 0.026 nan 8.250 nan 0.000 0.439 95 L N 0.709 121.820 121.223 -0.187 0.000 1.989 95 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 95 L C 1.943 178.579 176.870 -0.388 0.000 1.071 95 L CA 1.747 56.403 54.840 -0.306 0.000 0.749 95 L CB -0.554 41.174 42.059 -0.551 0.000 0.890 95 L HN 0.237 nan 8.230 nan 0.000 0.431 96 I N 0.154 120.400 120.570 -0.540 0.000 2.226 96 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 96 I C 2.717 178.697 176.117 -0.229 0.000 1.100 96 I CA 1.494 62.512 61.300 -0.470 0.000 1.374 96 I CB -1.993 35.679 38.000 -0.547 0.000 1.057 96 I HN 0.412 nan 8.210 nan 0.000 0.413 97 A N 0.993 123.719 122.820 -0.156 0.000 1.877 97 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 97 A C 2.599 180.137 177.584 -0.077 0.000 1.186 97 A CA 2.117 54.111 52.037 -0.071 0.000 0.620 97 A CB -0.832 18.144 19.000 -0.041 0.000 0.822 97 A HN 0.416 nan 8.150 nan 0.000 0.443 98 A N -0.136 122.624 122.820 -0.101 0.000 1.902 98 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 98 A C 2.188 179.703 177.584 -0.116 0.000 1.181 98 A CA 2.064 54.044 52.037 -0.094 0.000 0.623 98 A CB -0.466 18.482 19.000 -0.087 0.000 0.818 98 A HN 0.460 nan 8.150 nan 0.000 0.443 99 K N 0.020 120.325 120.400 -0.158 0.000 2.026 99 K HA -0.214 4.105 4.320 -0.000 0.000 0.208 99 K C 1.584 178.068 176.600 -0.194 0.000 1.048 99 K CA 1.876 58.054 56.287 -0.181 0.000 0.929 99 K CB -0.495 31.876 32.500 -0.215 0.000 0.713 99 K HN 0.411 nan 8.250 nan 0.000 0.439 100 N N 1.559 120.168 118.700 -0.151 0.000 2.094 100 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 100 N C 1.753 177.231 175.510 -0.054 0.000 1.023 100 N CA 1.593 54.583 53.050 -0.100 0.000 0.857 100 N CB -0.298 38.254 38.487 0.109 0.000 1.013 100 N HN 0.486 nan 8.380 nan 0.000 0.426 101 E N 0.394 120.570 120.200 -0.040 0.000 2.072 101 E HA -0.067 4.282 4.350 -0.000 0.000 0.191 101 E C 1.833 178.392 176.600 -0.067 0.000 0.985 101 E CA 1.093 57.476 56.400 -0.029 0.000 0.801 101 E CB -0.084 29.597 29.700 -0.032 0.000 0.750 101 E HN 0.320 nan 8.360 nan 0.000 0.452 102 A N 0.510 123.268 122.820 -0.103 0.000 1.902 102 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 102 A C 2.420 179.911 177.584 -0.154 0.000 1.181 102 A CA 1.597 53.562 52.037 -0.119 0.000 0.623 102 A CB -0.727 18.199 19.000 -0.124 0.000 0.818 102 A HN 0.237 nan 8.150 nan 0.000 0.443 103 V N -0.351 119.434 119.914 -0.216 0.000 2.358 103 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 103 V C 2.476 178.479 176.094 -0.151 0.000 1.047 103 V CA 1.845 63.985 62.300 -0.268 0.000 1.035 103 V CB -0.786 30.738 31.823 -0.499 0.000 0.658 103 V HN 0.573 nan 8.190 nan 0.000 0.452 104 L N 0.542 121.737 121.223 -0.047 0.000 2.042 104 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 104 L C 2.086 178.938 176.870 -0.031 0.000 1.076 104 L CA 2.062 56.951 54.840 0.082 0.000 0.749 104 L CB -1.031 41.107 42.059 0.132 0.000 0.893 104 L HN 0.301 nan 8.230 nan 0.000 0.432 105 D N -0.286 120.076 120.400 -0.063 0.000 2.133 105 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 105 D C 2.258 178.474 176.300 -0.141 0.000 0.997 105 D CA 2.042 55.991 54.000 -0.084 0.000 0.840 105 D CB -0.177 40.576 40.800 -0.079 0.000 0.947 105 D HN 0.457 nan 8.370 nan 0.000 0.452 106 I N 0.939 121.382 120.570 -0.212 0.000 2.202 106 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 106 I C 2.078 177.888 176.117 -0.512 0.000 1.091 106 I CA 0.641 61.698 61.300 -0.405 0.000 1.368 106 I CB -0.289 37.435 38.000 -0.460 0.000 1.058 106 I HN -0.059 nan 8.210 nan 0.000 0.410 107 N N 1.650 120.170 118.700 -0.301 0.000 2.036 107 N HA -0.250 4.489 4.740 -0.000 0.000 0.199 107 N C 1.746 177.194 175.510 -0.103 0.000 1.036 107 N CA 1.735 54.683 53.050 -0.169 0.000 0.870 107 N CB -0.500 37.958 38.487 -0.047 0.000 1.055 107 N HN 0.417 nan 8.380 nan 0.000 0.436 108 K N 0.414 120.767 120.400 -0.078 0.000 2.063 108 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 108 K C 2.272 178.872 176.600 0.000 0.000 1.048 108 K CA 1.322 57.587 56.287 -0.036 0.000 0.928 108 K CB -0.294 32.186 32.500 -0.032 0.000 0.713 108 K HN 0.102 nan 8.250 nan 0.000 0.442 109 S N 0.103 115.790 115.700 -0.022 0.000 2.368 109 S HA -0.137 4.332 4.470 -0.000 0.000 0.224 109 S C 1.865 176.594 174.600 0.216 0.000 1.029 109 S CA 0.874 59.102 58.200 0.047 0.000 0.988 109 S CB -0.215 62.975 63.200 -0.016 0.000 0.838 109 S HN 0.253 nan 8.310 nan 0.000 0.462 110 Y N 1.980 122.275 120.300 -0.009 0.000 2.293 110 Y HA 0.048 4.598 4.550 -0.000 0.000 0.291 110 Y C 2.471 178.444 175.900 0.123 0.000 1.137 110 Y CA 0.835 58.952 58.100 0.029 0.000 1.202 110 Y CB -1.168 37.314 38.460 0.036 0.000 0.990 110 Y HN 0.578 nan 8.280 nan 0.000 0.537 111 E N -0.204 120.121 120.200 0.209 0.000 2.015 111 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 111 E C 2.626 179.318 176.600 0.154 0.000 0.991 111 E CA 1.243 57.705 56.400 0.104 0.000 0.802 111 E CB -0.644 29.034 29.700 -0.037 0.000 0.759 111 E HN 0.334 nan 8.360 nan 0.000 0.447 112 G N 1.323 110.190 108.800 0.111 0.000 2.624 112 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.221 112 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.221 112 G C 1.638 176.617 174.900 0.132 0.000 1.169 112 G CA 1.731 46.892 45.100 0.102 0.000 0.771 112 G HN 0.297 nan 8.290 nan 0.000 0.598 113 M N -0.710 118.979 119.600 0.150 0.000 2.159 113 M HA 0.076 4.556 4.480 -0.000 0.000 0.263 113 M C 2.354 178.719 176.300 0.108 0.000 1.063 113 M CA 1.011 56.395 55.300 0.139 0.000 1.110 113 M CB -0.387 32.271 32.600 0.097 0.000 1.374 113 M HN 0.202 nan 8.290 nan 0.000 0.411 114 F N 1.325 121.335 119.950 0.100 0.000 2.069 114 F HA -0.250 4.276 4.527 -0.000 0.000 0.298 114 F C 2.310 178.133 175.800 0.039 0.000 1.113 114 F CA 1.595 59.636 58.000 0.068 0.000 1.214 114 F CB -0.832 38.184 39.000 0.027 0.000 0.978 114 F HN 0.199 nan 8.300 nan 0.000 0.474 115 N N 0.170 119.004 118.700 0.224 0.000 2.091 115 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 115 N C 1.128 176.686 175.510 0.080 0.000 1.021 115 N CA 1.804 54.927 53.050 0.121 0.000 0.862 115 N CB -0.578 37.962 38.487 0.088 0.000 1.018 115 N HN 0.290 nan 8.380 nan 0.000 0.429 116 D N -0.855 119.589 120.400 0.073 0.000 2.349 116 D HA 0.078 4.717 4.640 -0.000 0.000 0.214 116 D C -0.188 176.113 176.300 0.001 0.000 1.063 116 D CA 0.405 54.429 54.000 0.041 0.000 0.847 116 D CB 0.252 41.086 40.800 0.056 0.000 0.933 116 D HN 0.065 nan 8.370 nan 0.000 0.513 117 T N 1.106 115.647 114.554 -0.021 0.000 2.770 117 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 117 T C 0.142 174.780 174.700 -0.103 0.000 0.988 117 T CA -0.681 61.338 62.100 -0.135 0.000 0.957 117 T CB 2.091 70.786 68.868 -0.289 0.000 0.930 117 T HN -0.093 nan 8.240 nan 0.000 0.443 118 E N 1.222 121.352 120.200 -0.117 0.000 2.383 118 E HA 0.420 4.770 4.350 -0.000 0.000 0.264 118 E C 1.120 177.678 176.600 -0.070 0.000 1.050 118 E CA -0.028 56.330 56.400 -0.069 0.000 0.896 118 E CB 0.475 30.132 29.700 -0.071 0.000 0.982 118 E HN 0.953 nan 8.360 nan 0.000 0.424 119 G N 2.240 111.039 108.800 -0.002 0.000 2.198 119 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.260 119 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.260 119 G C -0.342 174.608 174.900 0.084 0.000 1.025 119 G CA 0.395 45.520 45.100 0.041 0.000 0.769 119 G HN 0.319 nan 8.290 nan 0.000 0.507 120 L N 0.594 121.882 121.223 0.107 0.000 2.573 120 L HA 0.530 4.870 4.340 -0.000 0.000 0.260 120 L C -1.183 175.880 176.870 0.323 0.000 0.997 120 L CA -0.789 54.147 54.840 0.161 0.000 0.890 120 L CB 1.311 43.360 42.059 -0.018 0.000 1.179 120 L HN 0.109 nan 8.230 nan 0.000 0.439 121 D N 3.575 124.156 120.400 0.303 0.000 2.256 121 D HA 0.300 4.940 4.640 -0.000 0.000 0.246 121 D C -1.285 174.959 176.300 -0.093 0.000 1.042 121 D CA -0.217 53.843 54.000 0.100 0.000 0.841 121 D CB 2.420 43.197 40.800 -0.039 0.000 1.223 121 D HN 0.284 nan 8.370 nan 0.000 0.470 122 F N 2.602 122.187 119.950 -0.608 0.000 2.408 122 F HA 0.431 4.958 4.527 -0.000 0.000 0.344 122 F C -1.224 174.135 175.800 -0.736 0.000 1.112 122 F CA -0.644 56.870 58.000 -0.811 0.000 1.096 122 F CB 0.463 38.742 39.000 -1.202 0.000 1.129 122 F HN 0.140 nan 8.300 nan 0.000 0.486 123 F N 7.049 126.486 119.950 -0.855 0.000 2.467 123 F HA 0.401 4.928 4.527 -0.000 0.000 0.336 123 F C -0.646 174.546 175.800 -1.013 0.000 1.123 123 F CA -1.149 56.441 58.000 -0.683 0.000 0.964 123 F CB 1.489 40.262 39.000 -0.378 0.000 1.136 123 F HN 0.293 nan 8.300 nan 0.000 0.447 124 L N 4.071 124.995 121.223 -0.498 0.000 2.369 124 L HA 0.752 5.092 4.340 -0.000 0.000 0.279 124 L C 0.210 176.994 176.870 -0.144 0.000 1.108 124 L CA 0.746 55.411 54.840 -0.291 0.000 0.852 124 L CB -0.286 41.787 42.059 0.025 0.000 1.169 124 L HN 0.812 nan 8.230 nan 0.000 0.452 125 G N 3.281 111.950 108.800 -0.217 0.000 2.302 125 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.276 125 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.276 125 G C -1.974 172.734 174.900 -0.321 0.000 1.316 125 G CA -0.624 44.381 45.100 -0.159 0.000 0.988 125 G HN 0.483 nan 8.290 nan 0.000 0.479 126 W N 1.289 122.528 121.300 -0.101 0.000 2.314 126 W HA 0.601 5.261 4.660 -0.000 0.000 0.310 126 W C 0.690 177.143 176.519 -0.110 0.000 1.075 126 W CA 0.264 57.534 57.345 -0.125 0.000 1.253 126 W CB 1.731 31.101 29.460 -0.150 0.000 1.238 126 W HN 0.892 nan 8.180 nan 0.000 0.440 127 G N 2.117 110.930 108.800 0.022 0.000 2.372 127 G HA2 0.573 4.533 3.960 -0.000 0.000 0.283 127 G HA3 0.573 4.533 3.960 -0.000 0.000 0.283 127 G C -0.576 174.339 174.900 0.024 0.000 1.177 127 G CA -0.468 44.628 45.100 -0.007 0.000 0.842 127 G HN 0.388 nan 8.290 nan 0.000 0.503 128 S N 0.827 116.530 115.700 0.004 0.000 2.588 128 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 128 S C -1.159 173.433 174.600 -0.014 0.000 1.130 128 S CA -0.967 57.234 58.200 0.001 0.000 0.855 128 S CB 1.804 65.005 63.200 0.002 0.000 1.116 128 S HN 0.332 nan 8.310 nan 0.000 0.472 129 L N 2.188 123.403 121.223 -0.013 0.000 2.283 129 L HA 0.465 4.804 4.340 -0.000 0.000 0.287 129 L C 1.411 178.268 176.870 -0.021 0.000 1.073 129 L CA 0.254 55.082 54.840 -0.019 0.000 0.822 129 L CB 0.298 42.346 42.059 -0.019 0.000 1.186 129 L HN 1.027 nan 8.230 nan 0.000 0.436 130 E N 1.516 121.701 120.200 -0.024 0.000 2.042 130 E HA 0.008 4.358 4.350 -0.000 0.000 0.189 130 E C 0.238 176.824 176.600 -0.024 0.000 0.974 130 E CA 0.827 57.213 56.400 -0.024 0.000 0.806 130 E CB 0.538 30.224 29.700 -0.025 0.000 0.769 130 E HN 0.750 nan 8.360 nan 0.000 0.451 131 S N -2.016 113.669 115.700 -0.025 0.000 2.752 131 S HA 0.295 4.765 4.470 -0.000 0.000 0.284 131 S C 0.292 174.871 174.600 -0.034 0.000 1.189 131 S CA -0.866 57.317 58.200 -0.028 0.000 0.835 131 S CB 1.047 64.231 63.200 -0.025 0.000 1.192 131 S HN 0.027 nan 8.310 nan 0.000 0.506 132 K N 0.646 121.023 120.400 -0.039 0.000 2.207 132 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 132 K C 0.347 176.914 176.600 -0.055 0.000 1.046 132 K CA 2.300 58.555 56.287 -0.053 0.000 0.929 132 K CB -0.518 31.949 32.500 -0.055 0.000 0.720 132 K HN 0.627 nan 8.250 nan 0.000 0.463 133 N N -1.035 117.641 118.700 -0.040 0.000 2.240 133 N HA 0.087 4.827 4.740 -0.000 0.000 0.240 133 N C -1.651 173.850 175.510 -0.014 0.000 1.277 133 N CA -0.217 52.814 53.050 -0.031 0.000 0.873 133 N CB 1.690 40.157 38.487 -0.035 0.000 1.222 133 N HN -0.188 nan 8.380 nan 0.000 0.507 134 V N 0.918 120.820 119.914 -0.018 0.000 2.577 134 V HA 0.480 4.599 4.120 -0.000 0.000 0.303 134 V C -0.581 175.498 176.094 -0.025 0.000 1.042 134 V CA -0.879 61.410 62.300 -0.017 0.000 0.872 134 V CB 2.299 34.110 31.823 -0.020 0.000 0.998 134 V HN -0.259 nan 8.190 nan 0.000 0.423 135 V N 5.190 125.084 119.914 -0.034 0.000 2.378 135 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 135 V C -0.152 175.898 176.094 -0.072 0.000 1.016 135 V CA -0.506 61.765 62.300 -0.049 0.000 0.840 135 V CB 2.025 33.813 31.823 -0.058 0.000 0.994 135 V HN 0.648 nan 8.190 nan 0.000 0.431 136 V N 6.098 125.978 119.914 -0.057 0.000 2.539 136 V HA 0.477 4.596 4.120 -0.000 0.000 0.292 136 V C -0.220 175.841 176.094 -0.056 0.000 1.045 136 V CA -0.311 61.953 62.300 -0.060 0.000 0.945 136 V CB 2.210 34.011 31.823 -0.037 0.000 0.993 136 V HN 0.591 nan 8.190 nan 0.000 0.464 137 V N 6.877 126.750 119.914 -0.068 0.000 2.350 137 V HA 0.507 4.626 4.120 -0.000 0.000 0.285 137 V C 0.217 176.315 176.094 0.006 0.000 1.014 137 V CA -0.649 61.624 62.300 -0.044 0.000 0.831 137 V CB 1.252 33.010 31.823 -0.107 0.000 1.000 137 V HN 0.849 nan 8.190 nan 0.000 0.433 138 R N 2.557 123.094 120.500 0.062 0.000 2.719 138 R HA 0.511 4.851 4.340 -0.000 0.000 0.233 138 R C 0.591 176.975 176.300 0.140 0.000 1.257 138 R CA -0.855 55.285 56.100 0.067 0.000 1.109 138 R CB 1.283 31.600 30.300 0.028 0.000 1.447 138 R HN 0.488 nan 8.270 nan 0.000 0.537 139 E N 0.427 120.684 120.200 0.095 0.000 2.371 139 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 139 E C 0.326 177.016 176.600 0.150 0.000 1.012 139 E CA 0.884 57.367 56.400 0.138 0.000 0.860 139 E CB 0.521 30.266 29.700 0.074 0.000 0.811 139 E HN 0.676 nan 8.360 nan 0.000 0.502 140 T N -5.204 109.288 114.554 -0.104 0.000 2.762 140 T HA 0.513 4.862 4.350 -0.000 0.000 0.301 140 T C 0.815 174.867 174.700 -1.081 0.000 1.299 140 T CA -0.170 61.550 62.100 -0.632 0.000 1.005 140 T CB 1.333 69.984 68.868 -0.362 0.000 1.377 140 T HN -0.172 nan 8.240 nan 0.000 0.504 141 A N 0.125 121.884 122.820 -1.768 0.000 2.131 141 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 141 A C 1.011 178.266 177.584 -0.547 0.000 1.158 141 A CA 1.163 52.453 52.037 -1.245 0.000 0.665 141 A CB -1.026 17.185 19.000 -1.316 0.000 0.795 141 A HN 0.829 nan 8.150 nan 0.000 0.460 142 D N 0.004 120.142 120.400 -0.436 0.000 2.382 142 D HA 0.154 4.794 4.640 -0.000 0.000 0.259 142 D C -1.797 174.402 176.300 -0.169 0.000 1.224 142 D CA -1.738 52.116 54.000 -0.243 0.000 0.894 142 D CB 1.022 41.710 40.800 -0.186 0.000 1.127 142 D HN 0.114 nan 8.370 nan 0.000 0.487 143 P HA -0.062 nan 4.420 nan 0.000 0.239 143 P C 0.194 177.456 177.300 -0.063 0.000 1.184 143 P CA 0.798 63.849 63.100 -0.082 0.000 0.760 143 P CB -0.023 31.636 31.700 -0.068 0.000 0.884 144 K N -2.133 118.225 120.400 -0.069 0.000 2.447 144 K HA 0.224 4.544 4.320 -0.000 0.000 0.205 144 K C 0.586 177.157 176.600 -0.048 0.000 1.059 144 K CA -0.353 55.903 56.287 -0.051 0.000 1.065 144 K CB 0.007 32.480 32.500 -0.045 0.000 0.885 144 K HN -0.052 nan 8.250 nan 0.000 0.545 145 S N 0.542 116.205 115.700 -0.062 0.000 2.641 145 S HA 0.548 5.018 4.470 -0.000 0.000 0.261 145 S C 0.596 175.181 174.600 -0.026 0.000 1.257 145 S CA -0.553 57.618 58.200 -0.049 0.000 0.983 145 S CB 0.662 63.820 63.200 -0.070 0.000 0.990 145 S HN 0.333 nan 8.310 nan 0.000 0.572 146 A N 0.988 123.802 122.820 -0.011 0.000 2.553 146 A HA 0.347 4.666 4.320 -0.000 0.000 0.258 146 A C 0.257 177.846 177.584 0.008 0.000 1.069 146 A CA -0.466 51.572 52.037 0.002 0.000 0.767 146 A CB -0.984 18.023 19.000 0.012 0.000 0.997 146 A HN 0.858 nan 8.150 nan 0.000 0.512 147 V N 4.774 124.689 119.914 0.001 0.000 2.458 147 V HA -0.040 4.080 4.120 -0.000 0.000 0.287 147 V C 1.144 177.242 176.094 0.007 0.000 1.009 147 V CA 0.912 63.212 62.300 -0.000 0.000 1.091 147 V CB 0.232 32.049 31.823 -0.009 0.000 0.960 147 V HN 1.032 nan 8.190 nan 0.000 0.476 148 K N 3.193 123.599 120.400 0.009 0.000 2.335 148 K HA 0.279 4.599 4.320 -0.000 0.000 0.195 148 K C 0.127 176.727 176.600 0.000 0.000 1.058 148 K CA 0.240 56.538 56.287 0.018 0.000 0.988 148 K CB 0.582 33.104 32.500 0.038 0.000 0.880 148 K HN 0.646 nan 8.250 nan 0.000 0.513 149 E N 0.861 121.036 120.200 -0.041 0.000 2.390 149 E HA 0.278 4.628 4.350 -0.000 0.000 0.280 149 E C -1.263 175.269 176.600 -0.112 0.000 0.992 149 E CA -0.631 55.712 56.400 -0.094 0.000 0.790 149 E CB 2.095 31.664 29.700 -0.218 0.000 1.248 149 E HN 0.065 nan 8.360 nan 0.000 0.447 150 R N 1.431 121.869 120.500 -0.104 0.000 2.502 150 R HA 0.598 4.938 4.340 -0.000 0.000 0.300 150 R C -0.495 175.757 176.300 -0.081 0.000 0.984 150 R CA -0.592 55.458 56.100 -0.084 0.000 0.882 150 R CB 1.403 31.676 30.300 -0.045 0.000 1.180 150 R HN 0.263 nan 8.270 nan 0.000 0.444 151 L N 3.984 125.154 121.223 -0.087 0.000 2.325 151 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 151 L C 0.214 177.109 176.870 0.042 0.000 1.004 151 L CA -1.043 53.782 54.840 -0.024 0.000 0.823 151 L CB 1.680 43.641 42.059 -0.163 0.000 1.236 151 L HN 0.544 nan 8.230 nan 0.000 0.415 152 Q N 2.733 122.585 119.800 0.087 0.000 2.293 152 Q HA 0.731 5.071 4.340 -0.000 0.000 0.251 152 Q C -0.838 175.236 176.000 0.124 0.000 0.930 152 Q CA -0.565 55.279 55.803 0.068 0.000 0.893 152 Q CB 2.476 31.233 28.738 0.032 0.000 1.215 152 Q HN 0.629 nan 8.270 nan 0.000 0.425 153 A N 2.434 125.306 122.820 0.086 0.000 2.427 153 A HA 0.369 4.689 4.320 -0.000 0.000 0.298 153 A C -0.597 177.024 177.584 0.062 0.000 1.036 153 A CA -0.715 51.397 52.037 0.125 0.000 0.701 153 A CB 1.511 20.581 19.000 0.115 0.000 1.250 153 A HN 0.696 nan 8.150 nan 0.000 0.412 154 D N 0.600 121.051 120.400 0.085 0.000 2.149 154 D HA 0.024 4.664 4.640 -0.000 0.000 0.201 154 D C 0.165 176.241 176.300 -0.375 0.000 0.972 154 D CA 1.733 55.660 54.000 -0.120 0.000 0.835 154 D CB 0.066 40.841 40.800 -0.042 0.000 0.966 154 D HN 0.650 nan 8.370 nan 0.000 0.476 155 H N -0.797 118.406 119.070 0.222 0.000 2.679 155 H HA 0.469 5.024 4.556 -0.000 0.000 0.360 155 H C -0.357 175.090 175.328 0.198 0.000 1.105 155 H CA -0.620 55.576 56.048 0.247 0.000 1.196 155 H CB 1.919 31.963 29.762 0.469 0.000 1.636 155 H HN -0.137 nan 8.280 nan 0.000 0.531 156 I N 3.302 123.980 120.570 0.180 0.000 2.433 156 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 156 I C -0.703 175.526 176.117 0.188 0.000 1.001 156 I CA -0.930 60.453 61.300 0.139 0.000 1.119 156 I CB 2.238 40.257 38.000 0.031 0.000 1.289 156 I HN 0.141 nan 8.210 nan 0.000 0.438 157 L N 7.596 128.947 121.223 0.213 0.000 2.298 157 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 157 L C -0.875 176.076 176.870 0.136 0.000 1.013 157 L CA -0.276 54.695 54.840 0.220 0.000 0.824 157 L CB 1.117 43.312 42.059 0.226 0.000 1.221 157 L HN 0.459 nan 8.230 nan 0.000 0.418 158 L N 6.241 127.536 121.223 0.121 0.000 2.283 158 L HA 0.588 4.927 4.340 -0.000 0.000 0.287 158 L C 0.409 177.336 176.870 0.096 0.000 1.073 158 L CA -0.192 54.700 54.840 0.087 0.000 0.822 158 L CB 1.025 43.126 42.059 0.070 0.000 1.186 158 L HN 0.884 nan 8.230 nan 0.000 0.436 159 A N 1.303 124.176 122.820 0.088 0.000 3.106 159 A HA 0.251 4.571 4.320 -0.000 0.000 0.227 159 A C 0.781 178.420 177.584 0.091 0.000 0.920 159 A CA -0.228 51.867 52.037 0.097 0.000 1.088 159 A CB -0.054 19.012 19.000 0.110 0.000 1.233 159 A HN 0.693 nan 8.150 nan 0.000 0.503 160 T N -3.383 111.220 114.554 0.081 0.000 3.107 160 T HA 0.465 4.814 4.350 -0.000 0.000 0.249 160 T C 1.381 176.147 174.700 0.111 0.000 1.096 160 T CA 1.058 63.200 62.100 0.072 0.000 1.012 160 T CB 0.064 68.960 68.868 0.047 0.000 0.977 160 T HN 2.057 nan 8.240 nan 0.000 0.527 161 G N 1.838 110.714 108.800 0.127 0.000 2.512 161 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.254 161 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.254 161 G C -0.011 175.000 174.900 0.186 0.000 1.199 161 G CA 0.195 45.391 45.100 0.160 0.000 0.941 161 G HN 1.540 nan 8.290 nan 0.000 0.569 162 S N -1.518 114.328 115.700 0.243 0.000 2.806 162 S HA 0.818 5.288 4.470 -0.000 0.000 0.306 162 S C -1.018 173.833 174.600 0.418 0.000 1.167 162 S CA 0.254 58.615 58.200 0.268 0.000 0.847 162 S CB 2.639 65.961 63.200 0.203 0.000 1.216 162 S HN 1.922 nan 8.310 nan 0.000 0.532 163 W N 0.677 122.034 121.300 0.095 0.000 3.363 163 W HA 0.382 5.042 4.660 -0.000 0.000 0.306 163 W C -3.404 173.157 176.519 0.070 0.000 1.253 163 W CA -2.014 55.386 57.345 0.092 0.000 1.195 163 W CB 1.669 31.186 29.460 0.095 0.000 1.366 163 W HN 0.510 nan 8.180 nan 0.000 0.551 164 P HA -0.064 nan 4.420 nan 0.000 0.263 164 P C -0.669 176.584 177.300 -0.078 0.000 1.195 164 P CA 0.708 63.645 63.100 -0.271 0.000 0.762 164 P CB 0.480 31.926 31.700 -0.423 0.000 0.799 165 Q N 3.521 123.319 119.800 -0.003 0.000 2.296 165 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 165 Q C -0.817 175.192 176.000 0.016 0.000 0.981 165 Q CA -0.118 55.712 55.803 0.045 0.000 0.905 165 Q CB 0.303 29.070 28.738 0.049 0.000 1.186 165 Q HN 0.318 nan 8.270 nan 0.000 0.399 166 M N 6.549 126.169 119.600 0.034 0.000 2.114 166 M HA 0.393 4.873 4.480 -0.000 0.000 0.332 166 M C -2.222 174.090 176.300 0.020 0.000 1.014 166 M CA -2.367 52.942 55.300 0.014 0.000 0.956 166 M CB 0.968 33.581 32.600 0.021 0.000 1.551 166 M HN 0.573 nan 8.290 nan 0.000 0.427 167 P HA 0.225 nan 4.420 nan 0.000 0.272 167 P C -0.515 176.790 177.300 0.008 0.000 1.223 167 P CA -0.356 62.751 63.100 0.011 0.000 0.784 167 P CB 0.632 32.335 31.700 0.004 0.000 0.923 168 A N 3.883 126.709 122.820 0.010 0.000 3.063 168 A HA 0.377 4.697 4.320 -0.000 0.000 0.263 168 A C 0.823 178.408 177.584 0.002 0.000 1.736 168 A CA -0.603 51.440 52.037 0.009 0.000 1.408 168 A CB -1.640 17.367 19.000 0.012 0.000 1.108 168 A HN 0.568 nan 8.150 nan 0.000 0.621 169 I N -2.292 118.276 120.570 -0.004 0.000 2.607 169 I HA 0.629 4.798 4.170 -0.000 0.000 0.305 169 I C -2.674 173.440 176.117 -0.005 0.000 0.995 169 I CA -3.122 58.171 61.300 -0.012 0.000 1.148 169 I CB 1.448 39.431 38.000 -0.029 0.000 1.323 169 I HN 0.008 nan 8.210 nan 0.000 0.461 170 P HA 0.131 nan 4.420 nan 0.000 0.263 170 P C 0.731 178.044 177.300 0.022 0.000 1.195 170 P CA 0.835 63.941 63.100 0.011 0.000 0.762 170 P CB 0.559 32.264 31.700 0.007 0.000 0.799 171 G N 3.070 111.903 108.800 0.055 0.000 2.141 171 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 171 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 171 G C 0.734 175.684 174.900 0.084 0.000 0.982 171 G CA 0.126 45.301 45.100 0.125 0.000 0.662 171 G HN 0.548 nan 8.290 nan 0.000 0.527 172 I N 1.724 122.306 120.570 0.020 0.000 2.423 172 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 172 I C 2.518 178.616 176.117 -0.031 0.000 1.151 172 I CA 2.320 63.616 61.300 -0.005 0.000 1.421 172 I CB -0.083 37.912 38.000 -0.007 0.000 1.079 172 I HN 0.475 nan 8.210 nan 0.000 0.431 173 E N -0.553 119.599 120.200 -0.080 0.000 2.409 173 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 173 E C 1.200 177.610 176.600 -0.316 0.000 1.024 173 E CA 1.414 57.704 56.400 -0.183 0.000 0.861 173 E CB -1.011 28.560 29.700 -0.215 0.000 0.788 173 E HN 0.672 nan 8.360 nan 0.000 0.521 174 H N -0.579 118.486 119.070 -0.009 0.000 2.526 174 H HA 0.231 4.787 4.556 -0.000 0.000 0.274 174 H C 0.081 175.390 175.328 -0.031 0.000 0.999 174 H CA -0.131 55.907 56.048 -0.016 0.000 1.157 174 H CB 0.211 29.962 29.762 -0.018 0.000 1.407 174 H HN 0.128 nan 8.280 nan 0.000 0.568 175 C N 1.154 120.465 119.300 0.018 0.000 2.358 175 C HA 0.540 4.999 4.460 -0.000 0.000 0.354 175 C C 0.865 175.832 174.990 -0.037 0.000 1.183 175 C CA -1.036 57.971 59.018 -0.018 0.000 2.150 175 C CB 0.656 28.374 27.740 -0.036 0.000 2.361 175 C HN 0.452 nan 8.230 nan 0.000 0.535 176 I N 0.375 120.909 120.570 -0.060 0.000 3.217 176 I HA 0.858 5.028 4.170 -0.000 0.000 0.308 176 I C 0.178 176.216 176.117 -0.132 0.000 1.091 176 I CA -0.208 61.043 61.300 -0.082 0.000 1.013 176 I CB 1.600 39.556 38.000 -0.073 0.000 1.250 176 I HN 0.689 nan 8.210 nan 0.000 0.496 177 S N -0.006 115.580 115.700 -0.191 0.000 2.801 177 S HA 0.367 4.837 4.470 -0.000 0.000 0.312 177 S C 0.972 175.373 174.600 -0.332 0.000 1.112 177 S CA 0.010 58.056 58.200 -0.258 0.000 0.943 177 S CB 0.983 63.993 63.200 -0.317 0.000 1.269 177 S HN 0.868 nan 8.310 nan 0.000 0.558 178 S N 1.376 116.845 115.700 -0.386 0.000 2.383 178 S HA -0.203 4.266 4.470 -0.000 0.000 0.229 178 S C 1.483 175.958 174.600 -0.209 0.000 1.030 178 S CA 1.384 59.284 58.200 -0.499 0.000 1.002 178 S CB -1.159 61.858 63.200 -0.305 0.000 0.829 178 S HN 0.670 nan 8.310 nan 0.000 0.467 179 N N 2.283 120.848 118.700 -0.226 0.000 2.037 179 N HA -0.142 4.598 4.740 -0.000 0.000 0.196 179 N C 1.695 177.131 175.510 -0.123 0.000 1.034 179 N CA 2.035 54.911 53.050 -0.290 0.000 0.861 179 N CB -0.646 37.204 38.487 -1.061 0.000 1.039 179 N HN 0.581 nan 8.380 nan 0.000 0.427 180 E N 0.585 120.663 120.200 -0.204 0.000 2.152 180 E HA 0.084 4.434 4.350 -0.000 0.000 0.192 180 E C 1.938 178.642 176.600 0.174 0.000 0.983 180 E CA 0.866 57.319 56.400 0.088 0.000 0.818 180 E CB -0.342 29.373 29.700 0.025 0.000 0.758 180 E HN 0.378 nan 8.360 nan 0.000 0.467 181 A N 0.352 123.158 122.820 -0.024 0.000 1.948 181 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 181 A C 1.730 179.394 177.584 0.132 0.000 1.177 181 A CA 1.192 53.226 52.037 -0.006 0.000 0.636 181 A CB -0.895 17.764 19.000 -0.569 0.000 0.815 181 A HN 0.261 nan 8.150 nan 0.000 0.449 182 F N -2.242 117.755 119.950 0.079 0.000 2.373 182 F HA -0.118 4.408 4.527 -0.000 0.000 0.300 182 F C 1.152 176.655 175.800 -0.494 0.000 1.080 182 F CA 1.213 59.090 58.000 -0.206 0.000 1.417 182 F CB -0.284 38.481 39.000 -0.391 0.000 1.070 182 F HN 0.355 nan 8.300 nan 0.000 0.546 183 Y N -1.426 119.106 120.300 0.387 0.000 2.717 183 Y HA 0.322 4.872 4.550 -0.000 0.000 0.250 183 Y C 0.274 176.357 175.900 0.306 0.000 1.149 183 Y CA -1.003 57.284 58.100 0.312 0.000 1.211 183 Y CB -0.244 38.408 38.460 0.319 0.000 1.289 183 Y HN -0.274 nan 8.280 nan 0.000 0.552 184 L N 4.174 125.681 121.223 0.473 0.000 2.584 184 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 184 L C -1.075 176.088 176.870 0.488 0.000 1.195 184 L CA -0.993 54.104 54.840 0.429 0.000 0.920 184 L CB 0.657 42.947 42.059 0.385 0.000 1.173 184 L HN 0.008 nan 8.230 nan 0.000 0.489 185 P HA -0.147 nan 4.420 nan 0.000 0.218 185 P C -0.076 177.421 177.300 0.329 0.000 1.148 185 P CA 1.275 64.539 63.100 0.274 0.000 0.822 185 P CB 0.172 31.975 31.700 0.172 0.000 0.784 186 E N -1.135 119.210 120.200 0.242 0.000 2.449 186 E HA 0.441 4.790 4.350 -0.000 0.000 0.278 186 E C -3.155 173.240 176.600 -0.342 0.000 0.992 186 E CA -2.768 53.708 56.400 0.127 0.000 0.807 186 E CB 1.347 31.098 29.700 0.086 0.000 1.350 186 E HN -0.191 nan 8.360 nan 0.000 0.462 187 P HA 0.223 nan 4.420 nan 0.000 0.282 187 P C -2.400 174.614 177.300 -0.476 0.000 1.262 187 P CA -1.351 61.169 63.100 -0.967 0.000 0.773 187 P CB 0.192 31.512 31.700 -0.634 0.000 0.879 188 P HA 0.134 nan 4.420 nan 0.000 0.268 188 P C 0.785 177.919 177.300 -0.277 0.000 1.204 188 P CA -0.013 62.852 63.100 -0.391 0.000 0.768 188 P CB 1.194 32.536 31.700 -0.597 0.000 0.842 189 R N 3.054 123.445 120.500 -0.181 0.000 2.080 189 R HA 0.047 4.387 4.340 -0.000 0.000 0.222 189 R C 0.522 176.757 176.300 -0.109 0.000 1.107 189 R CA 0.816 56.847 56.100 -0.115 0.000 0.980 189 R CB 0.299 30.553 30.300 -0.076 0.000 0.879 189 R HN 0.431 nan 8.270 nan 0.000 0.439 190 R N 0.040 120.466 120.500 -0.124 0.000 2.534 190 R HA 0.435 4.775 4.340 -0.000 0.000 0.301 190 R C -1.706 174.499 176.300 -0.159 0.000 0.961 190 R CA -0.512 55.525 56.100 -0.104 0.000 0.871 190 R CB 2.693 32.954 30.300 -0.065 0.000 1.170 190 R HN -0.009 nan 8.270 nan 0.000 0.446 191 V N 4.512 124.331 119.914 -0.158 0.000 2.888 191 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 191 V C -1.874 174.163 176.094 -0.096 0.000 1.114 191 V CA -0.957 61.212 62.300 -0.217 0.000 0.940 191 V CB 2.199 33.725 31.823 -0.495 0.000 1.021 191 V HN 0.585 nan 8.190 nan 0.000 0.426 192 L N 6.128 127.309 121.223 -0.070 0.000 2.305 192 L HA 0.798 5.137 4.340 -0.000 0.000 0.284 192 L C 0.189 177.068 176.870 0.015 0.000 1.013 192 L CA 0.334 55.179 54.840 0.009 0.000 0.819 192 L CB 1.764 43.844 42.059 0.035 0.000 1.227 192 L HN 0.926 nan 8.230 nan 0.000 0.417 193 T N 2.388 116.983 114.554 0.068 0.000 2.799 193 T HA 0.663 5.013 4.350 -0.000 0.000 0.286 193 T C -0.314 174.430 174.700 0.074 0.000 0.973 193 T CA -0.699 61.448 62.100 0.078 0.000 1.035 193 T CB 1.139 70.088 68.868 0.136 0.000 0.932 193 T HN 0.335 nan 8.240 nan 0.000 0.469 194 V N 3.177 123.123 119.914 0.052 0.000 2.347 194 V HA 0.842 4.961 4.120 -0.000 0.000 0.280 194 V C 0.759 176.902 176.094 0.081 0.000 1.021 194 V CA 0.092 62.440 62.300 0.080 0.000 0.847 194 V CB 0.370 32.221 31.823 0.046 0.000 0.990 194 V HN 1.513 nan 8.190 nan 0.000 0.444 195 G N 3.311 112.194 108.800 0.138 0.000 2.379 195 G HA2 0.356 4.316 3.960 -0.000 0.000 0.609 195 G HA3 0.356 4.316 3.960 -0.000 0.000 0.609 195 G C 0.114 175.040 174.900 0.043 0.000 1.484 195 G CA -0.296 44.888 45.100 0.140 0.000 0.921 195 G HN 1.011 nan 8.290 nan 0.000 0.658 196 G N -0.447 108.257 108.800 -0.161 0.000 3.277 196 G HA2 0.609 4.569 3.960 -0.000 0.000 0.243 196 G HA3 0.609 4.569 3.960 -0.000 0.000 0.243 196 G C 0.869 175.579 174.900 -0.318 0.000 1.107 196 G CA 1.155 45.929 45.100 -0.543 0.000 0.771 196 G HN 1.281 nan 8.290 nan 0.000 0.544 197 G N 0.060 108.781 108.800 -0.132 0.000 2.531 197 G HA2 0.409 4.368 3.960 -0.000 0.000 0.281 197 G HA3 0.409 4.368 3.960 -0.000 0.000 0.281 197 G C 0.813 175.722 174.900 0.015 0.000 1.382 197 G CA -0.321 44.786 45.100 0.012 0.000 1.045 197 G HN 0.217 nan 8.290 nan 0.000 0.533 198 F N -1.059 118.911 119.950 0.034 0.000 2.206 198 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 198 F C 2.132 177.956 175.800 0.041 0.000 1.090 198 F CA 0.806 58.807 58.000 0.001 0.000 1.323 198 F CB -0.481 38.552 39.000 0.055 0.000 1.028 198 F HN 0.171 nan 8.300 nan 0.000 0.492 199 I N 0.234 120.310 120.570 -0.822 0.000 2.202 199 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 199 I C 2.868 178.938 176.117 -0.077 0.000 1.091 199 I CA 1.439 62.457 61.300 -0.470 0.000 1.368 199 I CB -0.805 36.859 38.000 -0.559 0.000 1.058 199 I HN 0.356 nan 8.210 nan 0.000 0.410 200 S N 0.606 116.247 115.700 -0.098 0.000 2.359 200 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 200 S C 2.128 176.746 174.600 0.030 0.000 1.039 200 S CA 1.902 60.100 58.200 -0.003 0.000 1.042 200 S CB -0.324 62.864 63.200 -0.019 0.000 0.915 200 S HN 0.228 nan 8.310 nan 0.000 0.439 201 V N 1.746 121.651 119.914 -0.015 0.000 2.295 201 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 201 V C 2.445 178.528 176.094 -0.017 0.000 1.049 201 V CA 2.255 64.542 62.300 -0.021 0.000 1.024 201 V CB -0.863 30.925 31.823 -0.059 0.000 0.648 201 V HN 0.548 nan 8.190 nan 0.000 0.447 202 E N -0.571 119.618 120.200 -0.018 0.000 2.077 202 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 202 E C 2.101 178.561 176.600 -0.233 0.000 0.989 202 E CA 1.509 57.859 56.400 -0.083 0.000 0.800 202 E CB -0.249 29.424 29.700 -0.045 0.000 0.746 202 E HN 0.573 nan 8.360 nan 0.000 0.452 203 F N 0.993 120.828 119.950 -0.191 0.000 2.171 203 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 203 F C 2.419 178.055 175.800 -0.273 0.000 1.090 203 F CA 1.041 58.817 58.000 -0.373 0.000 1.293 203 F CB -0.440 38.324 39.000 -0.392 0.000 1.013 203 F HN 0.001 nan 8.300 nan 0.000 0.486 204 A N 0.249 123.129 122.820 0.099 0.000 1.892 204 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 204 A C 2.579 180.202 177.584 0.065 0.000 1.188 204 A CA 1.978 54.097 52.037 0.137 0.000 0.631 204 A CB -1.657 17.400 19.000 0.095 0.000 0.822 204 A HN 0.414 nan 8.150 nan 0.000 0.447 205 G N -0.163 108.632 108.800 -0.009 0.000 2.440 205 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 205 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 205 G C 1.532 176.428 174.900 -0.007 0.000 1.154 205 G CA 1.154 46.245 45.100 -0.015 0.000 0.767 205 G HN 0.496 nan 8.290 nan 0.000 0.552 206 I N -0.167 120.335 120.570 -0.113 0.000 2.142 206 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 206 I C 2.450 178.646 176.117 0.133 0.000 1.078 206 I CA 0.985 62.247 61.300 -0.064 0.000 1.343 206 I CB -0.271 37.498 38.000 -0.385 0.000 1.046 206 I HN 0.052 nan 8.210 nan 0.000 0.405 207 F N 0.851 120.884 119.950 0.137 0.000 2.186 207 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 207 F C 2.333 178.166 175.800 0.055 0.000 1.090 207 F CA 1.408 59.442 58.000 0.056 0.000 1.307 207 F CB -1.310 37.687 39.000 -0.006 0.000 1.019 207 F HN 0.156 nan 8.300 nan 0.000 0.489 208 N N 0.531 119.367 118.700 0.227 0.000 2.166 208 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 208 N C 1.780 177.342 175.510 0.086 0.000 1.019 208 N CA 1.364 54.487 53.050 0.121 0.000 0.856 208 N CB -0.254 38.276 38.487 0.072 0.000 0.993 208 N HN 0.163 nan 8.380 nan 0.000 0.426 209 A N -1.386 121.488 122.820 0.090 0.000 2.014 209 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 209 A C 1.153 178.688 177.584 -0.081 0.000 1.163 209 A CA 0.876 52.895 52.037 -0.030 0.000 0.652 209 A CB -0.521 18.418 19.000 -0.103 0.000 0.808 209 A HN 0.490 nan 8.150 nan 0.000 0.449 210 Y N 0.465 120.850 120.300 0.142 0.000 2.467 210 Y HA 0.156 4.706 4.550 -0.000 0.000 0.250 210 Y C 0.778 176.718 175.900 0.066 0.000 1.155 210 Y CA -0.349 57.852 58.100 0.167 0.000 1.249 210 Y CB 0.290 38.960 38.460 0.350 0.000 1.146 210 Y HN 0.292 nan 8.280 nan 0.000 0.524 211 K N 1.020 121.503 120.400 0.139 0.000 2.382 211 K HA 0.219 4.539 4.320 -0.000 0.000 0.275 211 K C -2.817 173.807 176.600 0.040 0.000 1.009 211 K CA -1.544 54.769 56.287 0.044 0.000 0.970 211 K CB 0.204 32.718 32.500 0.023 0.000 0.934 211 K HN -0.083 nan 8.250 nan 0.000 0.479 212 P HA 0.155 nan 4.420 nan 0.000 0.274 212 P C -2.501 174.808 177.300 0.015 0.000 1.260 212 P CA -1.274 61.840 63.100 0.023 0.000 0.793 212 P CB -0.381 31.324 31.700 0.008 0.000 1.048 213 P HA -0.042 nan 4.420 nan 0.000 0.263 213 P C 0.923 178.226 177.300 0.005 0.000 1.168 213 P CA 1.789 64.897 63.100 0.014 0.000 0.759 213 P CB -0.259 31.451 31.700 0.018 0.000 0.782 214 G N 2.167 110.969 108.800 0.003 0.000 2.180 214 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.263 214 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.263 214 G C 0.731 175.626 174.900 -0.009 0.000 0.989 214 G CA 0.066 45.164 45.100 -0.003 0.000 0.692 214 G HN 0.897 nan 8.290 nan 0.000 0.526 215 G N -0.987 107.807 108.800 -0.011 0.000 2.684 215 G HA2 0.546 4.506 3.960 -0.000 0.000 0.255 215 G HA3 0.546 4.506 3.960 -0.000 0.000 0.255 215 G C -0.141 174.749 174.900 -0.017 0.000 1.219 215 G CA 0.535 45.622 45.100 -0.021 0.000 0.901 215 G HN 0.798 nan 8.290 nan 0.000 0.548 216 K N -0.675 119.711 120.400 -0.024 0.000 2.571 216 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 216 K C -1.165 175.426 176.600 -0.014 0.000 0.956 216 K CA -0.530 55.748 56.287 -0.015 0.000 0.822 216 K CB 1.746 34.236 32.500 -0.016 0.000 1.286 216 K HN 0.313 nan 8.250 nan 0.000 0.439 217 V N 3.890 123.809 119.914 0.008 0.000 2.383 217 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 217 V C -0.211 175.897 176.094 0.024 0.000 1.036 217 V CA -0.442 61.876 62.300 0.029 0.000 0.889 217 V CB 1.437 33.313 31.823 0.089 0.000 0.985 217 V HN 0.830 nan 8.190 nan 0.000 0.459 218 T N 6.467 121.036 114.554 0.025 0.000 2.859 218 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 218 T C -0.554 174.179 174.700 0.054 0.000 1.005 218 T CA -0.326 61.791 62.100 0.029 0.000 1.025 218 T CB 1.535 70.420 68.868 0.029 0.000 0.977 218 T HN 0.546 nan 8.240 nan 0.000 0.458 219 L N 3.923 125.175 121.223 0.049 0.000 2.356 219 L HA 0.726 5.066 4.340 -0.000 0.000 0.277 219 L C -0.415 176.502 176.870 0.078 0.000 0.996 219 L CA -0.698 54.184 54.840 0.068 0.000 0.822 219 L CB 0.471 42.561 42.059 0.053 0.000 1.256 219 L HN 0.963 nan 8.230 nan 0.000 0.413 220 C N 2.726 122.101 119.300 0.125 0.000 2.470 220 C HA 0.790 5.250 4.460 -0.000 0.000 0.341 220 C C -0.793 174.335 174.990 0.229 0.000 1.190 220 C CA -0.923 58.182 59.018 0.145 0.000 1.904 220 C CB 1.100 28.970 27.740 0.216 0.000 2.354 220 C HN 0.839 nan 8.230 nan 0.000 0.509 221 Y N 1.731 122.054 120.300 0.039 0.000 2.482 221 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 221 Y C 1.081 177.003 175.900 0.036 0.000 1.091 221 Y CA -1.044 57.079 58.100 0.038 0.000 1.027 221 Y CB 1.344 39.820 38.460 0.026 0.000 1.306 221 Y HN 0.923 nan 8.280 nan 0.000 0.446 222 R N 2.111 122.292 120.500 -0.532 0.000 2.148 222 R HA 0.087 4.427 4.340 -0.000 0.000 0.223 222 R C -0.647 175.328 176.300 -0.542 0.000 1.088 222 R CA 1.028 56.887 56.100 -0.401 0.000 0.985 222 R CB -0.240 29.908 30.300 -0.255 0.000 0.880 222 R HN 0.654 nan 8.270 nan 0.000 0.451 223 N N 0.157 118.188 118.700 -1.115 0.000 2.593 223 N HA 0.065 4.805 4.740 -0.000 0.000 0.304 223 N C 0.092 175.473 175.510 -0.215 0.000 1.296 223 N CA -0.691 52.020 53.050 -0.566 0.000 0.950 223 N CB 0.365 38.621 38.487 -0.386 0.000 1.127 223 N HN 0.003 nan 8.380 nan 0.000 0.587 224 N N -0.143 118.561 118.700 0.006 0.000 2.415 224 N HA 0.025 4.765 4.740 -0.000 0.000 0.176 224 N C -0.810 174.783 175.510 0.138 0.000 1.042 224 N CA 0.488 53.572 53.050 0.056 0.000 0.902 224 N CB 0.332 38.838 38.487 0.032 0.000 0.986 224 N HN 0.265 nan 8.380 nan 0.000 0.447 225 L N 1.458 122.829 121.223 0.247 0.000 2.493 225 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 225 L C -0.385 176.580 176.870 0.159 0.000 0.954 225 L CA -0.842 54.106 54.840 0.180 0.000 0.844 225 L CB 1.546 43.663 42.059 0.097 0.000 1.302 225 L HN 0.031 nan 8.230 nan 0.000 0.405 226 I N 2.173 122.740 120.570 -0.005 0.000 3.194 226 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 226 I C 0.231 176.227 176.117 -0.201 0.000 1.199 226 I CA -0.576 60.555 61.300 -0.282 0.000 1.328 226 I CB 0.251 38.132 38.000 -0.199 0.000 1.404 226 I HN 0.780 nan 8.210 nan 0.000 0.618 227 L N 0.496 121.574 121.223 -0.242 0.000 3.548 227 L HA -0.167 4.173 4.340 -0.000 0.000 0.443 227 L C 0.540 177.521 176.870 0.185 0.000 1.286 227 L CA 0.334 55.172 54.840 -0.004 0.000 0.863 227 L CB -1.478 40.512 42.059 -0.115 0.000 1.734 227 L HN 0.731 nan 8.230 nan 0.000 0.873 228 R N 0.463 121.014 120.500 0.085 0.000 2.570 228 R HA 0.285 4.625 4.340 -0.000 0.000 0.277 228 R C 1.432 177.792 176.300 0.101 0.000 1.039 228 R CA 1.404 57.568 56.100 0.106 0.000 1.065 228 R CB 0.422 30.792 30.300 0.117 0.000 0.964 228 R HN 0.499 nan 8.270 nan 0.000 0.428 229 G N 2.605 111.411 108.800 0.011 0.000 2.213 229 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 229 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 229 G C -0.189 174.510 174.900 -0.335 0.000 0.991 229 G CA -0.322 44.686 45.100 -0.153 0.000 0.629 229 G HN 0.491 nan 8.290 nan 0.000 0.517 230 F N 1.522 121.437 119.950 -0.058 0.000 2.450 230 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 230 F C 0.783 176.492 175.800 -0.152 0.000 1.068 230 F CA -0.691 57.251 58.000 -0.096 0.000 1.007 230 F CB 0.794 39.751 39.000 -0.072 0.000 1.251 230 F HN 0.024 nan 8.300 nan 0.000 0.492 231 D N 1.766 122.129 120.400 -0.061 0.000 2.583 231 D HA -0.119 4.521 4.640 -0.000 0.000 0.232 231 D C 0.853 177.129 176.300 -0.040 0.000 1.128 231 D CA 0.430 54.321 54.000 -0.181 0.000 0.859 231 D CB 0.835 41.454 40.800 -0.301 0.000 1.169 231 D HN 0.818 nan 8.370 nan 0.000 0.481 232 E N 2.011 122.194 120.200 -0.028 0.000 2.072 232 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 232 E C 1.465 178.070 176.600 0.008 0.000 0.985 232 E CA 1.212 57.617 56.400 0.008 0.000 0.801 232 E CB 0.206 29.921 29.700 0.024 0.000 0.750 232 E HN 0.588 nan 8.360 nan 0.000 0.452 233 T N 1.306 115.868 114.554 0.014 0.000 2.759 233 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 233 T C 1.874 176.563 174.700 -0.019 0.000 1.042 233 T CA 1.301 63.407 62.100 0.010 0.000 1.140 233 T CB -0.161 68.724 68.868 0.028 0.000 0.864 233 T HN 0.203 nan 8.240 nan 0.000 0.455 234 I N 0.593 121.145 120.570 -0.030 0.000 2.286 234 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 234 I C 2.782 178.860 176.117 -0.065 0.000 1.104 234 I CA 1.107 62.371 61.300 -0.061 0.000 1.397 234 I CB -0.307 37.656 38.000 -0.060 0.000 1.072 234 I HN 0.141 nan 8.210 nan 0.000 0.417 235 R N 0.957 121.435 120.500 -0.036 0.000 2.096 235 R HA -0.211 4.128 4.340 -0.000 0.000 0.240 235 R C 2.139 178.417 176.300 -0.038 0.000 1.139 235 R CA 1.797 57.874 56.100 -0.038 0.000 0.952 235 R CB -0.374 29.928 30.300 0.003 0.000 0.854 235 R HN 0.488 nan 8.270 nan 0.000 0.436 236 E N 0.121 120.307 120.200 -0.023 0.000 2.106 236 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 236 E C 1.967 178.550 176.600 -0.029 0.000 0.984 236 E CA 0.615 57.004 56.400 -0.018 0.000 0.806 236 E CB 0.025 29.720 29.700 -0.009 0.000 0.750 236 E HN 0.257 nan 8.360 nan 0.000 0.458 237 E N 0.798 120.975 120.200 -0.039 0.000 2.072 237 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 237 E C 2.322 178.891 176.600 -0.051 0.000 0.985 237 E CA 0.712 57.086 56.400 -0.044 0.000 0.801 237 E CB -0.397 29.266 29.700 -0.061 0.000 0.750 237 E HN 0.178 nan 8.360 nan 0.000 0.452 238 V N 1.062 120.931 119.914 -0.075 0.000 2.332 238 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 238 V C 1.986 178.042 176.094 -0.063 0.000 1.055 238 V CA 2.641 64.891 62.300 -0.083 0.000 1.038 238 V CB -0.738 31.009 31.823 -0.128 0.000 0.651 238 V HN 0.222 nan 8.190 nan 0.000 0.450 239 T N 0.140 114.661 114.554 -0.057 0.000 2.684 239 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 239 T C 1.878 176.551 174.700 -0.045 0.000 1.036 239 T CA 2.239 64.312 62.100 -0.045 0.000 1.148 239 T CB -0.366 68.483 68.868 -0.031 0.000 0.863 239 T HN 0.644 nan 8.240 nan 0.000 0.436 240 K N 0.705 121.083 120.400 -0.037 0.000 2.097 240 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 240 K C 2.342 178.908 176.600 -0.056 0.000 1.049 240 K CA 1.299 57.563 56.287 -0.038 0.000 0.933 240 K CB -0.041 32.449 32.500 -0.016 0.000 0.717 240 K HN 0.428 nan 8.250 nan 0.000 0.442 241 Q N 0.257 120.044 119.800 -0.021 0.000 2.187 241 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 241 Q C 2.219 178.175 176.000 -0.073 0.000 0.957 241 Q CA 0.796 56.610 55.803 0.019 0.000 0.857 241 Q CB 0.059 28.880 28.738 0.139 0.000 0.929 241 Q HN 0.299 nan 8.270 nan 0.000 0.453 242 L N 0.194 121.378 121.223 -0.064 0.000 2.017 242 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 242 L C 2.377 179.182 176.870 -0.108 0.000 1.073 242 L CA 1.344 56.141 54.840 -0.071 0.000 0.745 242 L CB -0.727 41.301 42.059 -0.051 0.000 0.894 242 L HN 0.225 nan 8.230 nan 0.000 0.432 243 T N -0.053 114.435 114.554 -0.111 0.000 2.746 243 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 243 T C 2.000 176.583 174.700 -0.195 0.000 1.039 243 T CA 1.287 63.316 62.100 -0.120 0.000 1.142 243 T CB -0.291 68.522 68.868 -0.092 0.000 0.866 243 T HN 0.443 nan 8.240 nan 0.000 0.444 244 A N 1.779 124.412 122.820 -0.313 0.000 2.024 244 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 244 A C 2.013 179.264 177.584 -0.555 0.000 1.164 244 A CA 1.469 53.178 52.037 -0.546 0.000 0.643 244 A CB -0.561 17.812 19.000 -1.045 0.000 0.806 244 A HN 0.419 nan 8.150 nan 0.000 0.451 245 N N -1.029 117.429 118.700 -0.403 0.000 2.313 245 N HA 0.237 4.977 4.740 -0.000 0.000 0.207 245 N C 0.882 176.321 175.510 -0.119 0.000 1.141 245 N CA 0.950 53.868 53.050 -0.220 0.000 0.830 245 N CB 0.016 38.444 38.487 -0.099 0.000 1.008 245 N HN 0.545 nan 8.380 nan 0.000 0.481 246 G N -0.052 108.673 108.800 -0.124 0.000 2.175 246 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 246 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 246 G C 0.011 174.883 174.900 -0.047 0.000 0.982 246 G CA 0.010 45.066 45.100 -0.072 0.000 0.641 246 G HN 0.311 nan 8.290 nan 0.000 0.527 247 I N 1.305 121.846 120.570 -0.048 0.000 2.395 247 I HA 0.334 4.503 4.170 -0.000 0.000 0.289 247 I C 0.642 176.740 176.117 -0.031 0.000 1.023 247 I CA -0.448 60.839 61.300 -0.023 0.000 1.350 247 I CB 1.439 39.431 38.000 -0.012 0.000 1.409 247 I HN 0.227 nan 8.210 nan 0.000 0.507 248 E N 7.126 127.313 120.200 -0.022 0.000 2.167 248 E HA 0.261 4.611 4.350 -0.000 0.000 0.284 248 E C -0.994 175.593 176.600 -0.021 0.000 1.016 248 E CA -0.700 55.682 56.400 -0.029 0.000 0.817 248 E CB 0.827 30.508 29.700 -0.031 0.000 1.080 248 E HN 0.366 nan 8.360 nan 0.000 0.397 249 I N 5.912 126.466 120.570 -0.026 0.000 2.306 249 I HA 0.184 4.353 4.170 -0.000 0.000 0.288 249 I C 0.113 176.217 176.117 -0.023 0.000 1.036 249 I CA -0.287 61.005 61.300 -0.012 0.000 1.221 249 I CB 0.696 38.690 38.000 -0.010 0.000 1.385 249 I HN 0.674 nan 8.210 nan 0.000 0.472 250 M N 6.567 126.150 119.600 -0.027 0.000 2.365 250 M HA 0.177 4.657 4.480 -0.000 0.000 0.350 250 M C 0.326 176.610 176.300 -0.026 0.000 1.274 250 M CA -0.349 54.906 55.300 -0.075 0.000 1.252 250 M CB 0.688 33.185 32.600 -0.171 0.000 1.297 250 M HN 0.602 nan 8.290 nan 0.000 0.438 251 T N -0.948 113.601 114.554 -0.007 0.000 2.847 251 T HA 0.325 4.675 4.350 -0.000 0.000 0.279 251 T C 0.802 175.475 174.700 -0.045 0.000 0.984 251 T CA -0.792 61.322 62.100 0.025 0.000 0.988 251 T CB 0.688 69.593 68.868 0.062 0.000 1.040 251 T HN 0.727 nan 8.240 nan 0.000 0.528 252 N N 0.726 119.380 118.700 -0.076 0.000 2.710 252 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 252 N C -0.650 174.809 175.510 -0.084 0.000 1.059 252 N CA 0.926 53.916 53.050 -0.099 0.000 0.720 252 N CB -0.785 37.660 38.487 -0.071 0.000 0.983 252 N HN 0.727 nan 8.380 nan 0.000 0.544 253 E N 0.441 120.598 120.200 -0.071 0.000 2.317 253 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 253 E C -0.616 176.061 176.600 0.129 0.000 0.885 253 E CA -0.631 55.758 56.400 -0.019 0.000 0.760 253 E CB 2.173 31.729 29.700 -0.240 0.000 1.227 253 E HN 0.175 nan 8.360 nan 0.000 0.434 254 N N 1.667 120.530 118.700 0.272 0.000 2.503 254 N HA 0.323 5.062 4.740 -0.000 0.000 0.287 254 N C -3.013 172.589 175.510 0.154 0.000 1.096 254 N CA -1.688 51.478 53.050 0.194 0.000 0.936 254 N CB 1.888 40.410 38.487 0.058 0.000 1.570 254 N HN -0.011 nan 8.380 nan 0.000 0.504 255 P HA 0.104 nan 4.420 nan 0.000 0.262 255 P C -0.407 176.798 177.300 -0.159 0.000 1.182 255 P CA 0.112 63.011 63.100 -0.336 0.000 0.761 255 P CB 0.884 32.371 31.700 -0.355 0.000 0.795 256 A N 4.585 127.306 122.820 -0.165 0.000 1.973 256 A HA 0.125 4.445 4.320 -0.000 0.000 0.210 256 A C 0.577 178.106 177.584 -0.091 0.000 1.200 256 A CA 1.153 53.138 52.037 -0.086 0.000 0.707 256 A CB -0.175 18.795 19.000 -0.049 0.000 0.862 256 A HN 0.601 nan 8.150 nan 0.000 0.461 257 K N -2.208 118.112 120.400 -0.134 0.000 2.578 257 K HA 0.688 5.007 4.320 -0.000 0.000 0.287 257 K C -1.745 174.774 176.600 -0.135 0.000 1.010 257 K CA -0.812 55.416 56.287 -0.098 0.000 0.889 257 K CB 1.775 34.246 32.500 -0.049 0.000 1.514 257 K HN -0.077 nan 8.250 nan 0.000 0.424 258 V N 0.969 120.839 119.914 -0.073 0.000 2.760 258 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 258 V C -0.921 175.160 176.094 -0.021 0.000 1.077 258 V CA -0.568 61.691 62.300 -0.068 0.000 0.910 258 V CB 1.787 33.585 31.823 -0.042 0.000 1.008 258 V HN 1.016 nan 8.190 nan 0.000 0.424 259 S N 3.793 119.474 115.700 -0.032 0.000 2.632 259 S HA 0.744 5.214 4.470 -0.000 0.000 0.289 259 S C -1.016 173.485 174.600 -0.165 0.000 1.115 259 S CA -0.822 57.330 58.200 -0.081 0.000 0.889 259 S CB 1.966 65.161 63.200 -0.009 0.000 1.116 259 S HN 0.664 nan 8.310 nan 0.000 0.486 260 L N 2.317 123.355 121.223 -0.310 0.000 2.290 260 L HA 0.416 4.755 4.340 -0.000 0.000 0.284 260 L C -0.570 176.214 176.870 -0.143 0.000 1.078 260 L CA -0.510 54.153 54.840 -0.295 0.000 0.815 260 L CB 0.618 42.455 42.059 -0.369 0.000 1.162 260 L HN 0.734 nan 8.230 nan 0.000 0.435 261 N N 1.256 119.901 118.700 -0.092 0.000 2.476 261 N HA 0.161 4.901 4.740 -0.000 0.000 0.275 261 N C 1.101 176.576 175.510 -0.059 0.000 1.190 261 N CA 0.043 53.052 53.050 -0.069 0.000 0.977 261 N CB 1.527 39.987 38.487 -0.045 0.000 1.200 261 N HN 0.600 nan 8.380 nan 0.000 0.515 262 T N -2.460 112.064 114.554 -0.051 0.000 2.833 262 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 262 T C 0.801 175.484 174.700 -0.028 0.000 1.054 262 T CA 1.304 63.381 62.100 -0.037 0.000 1.135 262 T CB -0.265 68.583 68.868 -0.034 0.000 0.869 262 T HN 0.606 nan 8.240 nan 0.000 0.466 263 D N 0.851 121.234 120.400 -0.027 0.000 2.336 263 D HA 0.280 4.920 4.640 -0.000 0.000 0.229 263 D C 1.627 177.916 176.300 -0.018 0.000 1.061 263 D CA 0.509 54.498 54.000 -0.020 0.000 0.875 263 D CB -0.669 40.120 40.800 -0.019 0.000 0.904 263 D HN 0.614 nan 8.370 nan 0.000 0.525 264 G N -0.032 108.755 108.800 -0.022 0.000 2.234 264 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.235 264 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.235 264 G C 0.634 175.520 174.900 -0.023 0.000 0.997 264 G CA 0.404 45.494 45.100 -0.017 0.000 0.623 264 G HN 0.809 nan 8.290 nan 0.000 0.514 265 S N -0.272 115.411 115.700 -0.028 0.000 2.634 265 S HA 0.663 5.133 4.470 -0.000 0.000 0.254 265 S C 0.010 174.589 174.600 -0.034 0.000 1.299 265 S CA 0.490 58.672 58.200 -0.030 0.000 0.974 265 S CB 1.267 64.453 63.200 -0.024 0.000 1.001 265 S HN 0.421 nan 8.310 nan 0.000 0.584 266 K N 0.000 120.385 120.400 -0.026 0.000 2.324 266 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 266 K C -1.342 175.269 176.600 0.018 0.000 0.932 266 K CA -0.410 55.862 56.287 -0.024 0.000 0.799 266 K CB 1.315 33.792 32.500 -0.038 0.000 1.154 266 K HN 0.728 nan 8.250 nan 0.000 0.425 267 H N 1.753 120.774 119.070 -0.082 0.000 2.641 267 H HA 0.420 4.975 4.556 -0.000 0.000 0.295 267 H C -1.074 174.199 175.328 -0.090 0.000 1.070 267 H CA -0.542 55.465 56.048 -0.069 0.000 1.257 267 H CB 0.411 30.135 29.762 -0.063 0.000 1.393 267 H HN 0.221 nan 8.280 nan 0.000 0.464 268 V N 5.480 125.140 119.914 -0.423 0.000 2.427 268 V HA 0.312 4.431 4.120 -0.000 0.000 0.286 268 V C 0.203 175.961 176.094 -0.560 0.000 1.034 268 V CA -0.555 61.468 62.300 -0.461 0.000 0.893 268 V CB 1.661 33.203 31.823 -0.467 0.000 0.982 268 V HN 0.855 nan 8.190 nan 0.000 0.452 269 T N 5.430 119.705 114.554 -0.465 0.000 2.792 269 T HA 0.624 4.973 4.350 -0.000 0.000 0.280 269 T C -0.494 174.006 174.700 -0.332 0.000 0.990 269 T CA -0.114 61.812 62.100 -0.289 0.000 0.960 269 T CB 0.680 69.461 68.868 -0.145 0.000 0.939 269 T HN 0.272 nan 8.240 nan 0.000 0.439 270 F N 1.043 120.947 119.950 -0.077 0.000 2.380 270 F HA 0.308 4.835 4.527 -0.000 0.000 0.321 270 F C 1.964 177.740 175.800 -0.039 0.000 1.103 270 F CA -0.731 57.237 58.000 -0.054 0.000 1.067 270 F CB 0.699 39.669 39.000 -0.050 0.000 1.265 270 F HN 0.642 nan 8.300 nan 0.000 0.517 271 E N 0.065 120.348 120.200 0.138 0.000 2.273 271 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 271 E C 1.868 178.508 176.600 0.067 0.000 1.002 271 E CA 1.557 57.999 56.400 0.069 0.000 0.828 271 E CB -0.075 29.654 29.700 0.048 0.000 0.747 271 E HN 0.596 nan 8.360 nan 0.000 0.491 272 S N -1.577 114.181 115.700 0.097 0.000 2.528 272 S HA 0.168 4.638 4.470 -0.000 0.000 0.219 272 S C 1.613 176.244 174.600 0.051 0.000 0.985 272 S CA 0.446 58.677 58.200 0.051 0.000 0.914 272 S CB 0.749 63.962 63.200 0.022 0.000 0.776 272 S HN 0.370 nan 8.310 nan 0.000 0.526 273 G N 1.141 109.989 108.800 0.079 0.000 2.234 273 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 273 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 273 G C 0.061 175.011 174.900 0.083 0.000 0.997 273 G CA -0.022 45.117 45.100 0.064 0.000 0.623 273 G HN 0.567 nan 8.290 nan 0.000 0.514 274 K N 1.609 122.068 120.400 0.099 0.000 2.440 274 K HA 0.434 4.754 4.320 -0.000 0.000 0.270 274 K C 0.784 177.516 176.600 0.219 0.000 0.980 274 K CA 1.197 57.544 56.287 0.100 0.000 0.953 274 K CB 0.401 32.891 32.500 -0.017 0.000 0.925 274 K HN 0.531 nan 8.250 nan 0.000 0.497 275 T N -0.864 113.782 114.554 0.153 0.000 2.887 275 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 275 T C -1.167 173.599 174.700 0.110 0.000 1.087 275 T CA -1.058 61.091 62.100 0.081 0.000 1.009 275 T CB 1.397 70.239 68.868 -0.043 0.000 1.203 275 T HN 0.367 nan 8.240 nan 0.000 0.518 276 L N 0.477 121.704 121.223 0.008 0.000 2.592 276 L HA 0.516 4.856 4.340 -0.000 0.000 0.258 276 L C -2.112 174.764 176.870 0.011 0.000 0.926 276 L CA -0.383 54.499 54.840 0.070 0.000 0.885 276 L CB 2.312 44.486 42.059 0.192 0.000 1.380 276 L HN 0.793 nan 8.230 nan 0.000 0.415 277 D N 3.945 124.379 120.400 0.056 0.000 2.233 277 D HA 0.672 5.312 4.640 -0.000 0.000 0.240 277 D C -0.515 175.794 176.300 0.014 0.000 1.074 277 D CA 0.182 54.218 54.000 0.059 0.000 0.838 277 D CB 2.141 42.992 40.800 0.086 0.000 1.124 277 D HN 0.462 nan 8.370 nan 0.000 0.475 278 V N -0.679 119.228 119.914 -0.012 0.000 3.160 278 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 278 V C 0.363 176.421 176.094 -0.060 0.000 1.181 278 V CA -0.797 61.478 62.300 -0.042 0.000 1.047 278 V CB 2.448 34.238 31.823 -0.055 0.000 1.068 278 V HN 0.222 nan 8.190 nan 0.000 0.441 279 D N 0.160 120.505 120.400 -0.092 0.000 2.213 279 D HA 0.176 4.816 4.640 -0.000 0.000 0.205 279 D C 0.311 176.544 176.300 -0.113 0.000 0.961 279 D CA 1.374 55.316 54.000 -0.098 0.000 0.853 279 D CB 1.080 41.806 40.800 -0.124 0.000 0.967 279 D HN 0.367 nan 8.370 nan 0.000 0.496 280 V N 0.818 120.638 119.914 -0.157 0.000 2.888 280 V HA 0.286 4.406 4.120 -0.000 0.000 0.309 280 V C -0.588 175.415 176.094 -0.151 0.000 1.114 280 V CA -0.809 61.389 62.300 -0.170 0.000 0.940 280 V CB 3.151 34.803 31.823 -0.285 0.000 1.021 280 V HN -0.283 nan 8.190 nan 0.000 0.426 281 V N 5.046 124.895 119.914 -0.108 0.000 2.376 281 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 281 V C -0.160 175.882 176.094 -0.087 0.000 1.015 281 V CA -0.311 61.937 62.300 -0.088 0.000 0.834 281 V CB 1.555 33.335 31.823 -0.072 0.000 1.001 281 V HN 0.881 nan 8.190 nan 0.000 0.428 282 M N 6.143 125.694 119.600 -0.083 0.000 2.061 282 M HA 0.504 4.984 4.480 -0.000 0.000 0.346 282 M C -0.702 175.553 176.300 -0.076 0.000 1.112 282 M CA -0.444 54.800 55.300 -0.093 0.000 1.021 282 M CB 1.006 33.553 32.600 -0.087 0.000 1.530 282 M HN 0.484 nan 8.290 nan 0.000 0.437 283 M N 4.079 123.626 119.600 -0.088 0.000 2.146 283 M HA 0.283 4.762 4.480 -0.000 0.000 0.352 283 M C -0.036 176.210 176.300 -0.090 0.000 1.343 283 M CA 0.116 55.375 55.300 -0.067 0.000 1.115 283 M CB 0.720 33.282 32.600 -0.062 0.000 1.657 283 M HN 0.793 nan 8.290 nan 0.000 0.471 284 A N 4.822 127.604 122.820 -0.063 0.000 3.308 284 A HA 0.406 4.726 4.320 -0.000 0.000 0.275 284 A C 0.684 178.246 177.584 -0.037 0.000 0.950 284 A CA -0.465 51.521 52.037 -0.085 0.000 0.987 284 A CB -0.481 18.453 19.000 -0.110 0.000 1.146 284 A HN 0.941 nan 8.150 nan 0.000 0.488 285 I N -3.390 117.176 120.570 -0.006 0.000 3.793 285 I HA 0.588 4.757 4.170 -0.000 0.000 0.315 285 I C 0.676 176.821 176.117 0.048 0.000 1.275 285 I CA 0.379 61.705 61.300 0.043 0.000 1.214 285 I CB 0.402 38.434 38.000 0.053 0.000 1.018 285 I HN 0.401 nan 8.210 nan 0.000 0.439 286 G N 0.986 109.798 108.800 0.020 0.000 2.368 286 G HA2 0.320 4.280 3.960 -0.000 0.000 0.303 286 G HA3 0.320 4.280 3.960 -0.000 0.000 0.303 286 G C -1.509 173.411 174.900 0.034 0.000 1.590 286 G CA -1.147 43.980 45.100 0.045 0.000 0.938 286 G HN 0.167 nan 8.290 nan 0.000 0.675 287 R N -0.051 120.490 120.500 0.068 0.000 2.670 287 R HA 0.729 5.069 4.340 -0.000 0.000 0.289 287 R C 0.155 176.524 176.300 0.115 0.000 0.965 287 R CA -0.921 55.229 56.100 0.083 0.000 0.899 287 R CB 2.218 32.578 30.300 0.101 0.000 1.173 287 R HN 0.709 nan 8.270 nan 0.000 0.456 288 I N -1.145 119.512 120.570 0.144 0.000 2.693 288 I HA 0.579 4.748 4.170 -0.000 0.000 0.303 288 I C -2.548 173.669 176.117 0.166 0.000 1.025 288 I CA -3.390 57.995 61.300 0.142 0.000 1.086 288 I CB 2.049 40.128 38.000 0.131 0.000 1.268 288 I HN 0.233 nan 8.210 nan 0.000 0.440 289 P HA 0.011 nan 4.420 nan 0.000 0.261 289 P C -0.771 176.605 177.300 0.128 0.000 1.183 289 P CA 0.149 63.322 63.100 0.121 0.000 0.761 289 P CB 0.302 32.055 31.700 0.088 0.000 0.785 290 R N 2.760 123.342 120.500 0.136 0.000 3.266 290 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 290 R C 0.823 177.159 176.300 0.060 0.000 1.525 290 R CA 0.197 56.359 56.100 0.105 0.000 1.364 290 R CB -0.517 29.855 30.300 0.120 0.000 1.276 290 R HN 0.513 nan 8.270 nan 0.000 0.660 291 T N -1.697 112.887 114.554 0.048 0.000 3.023 291 T HA 0.084 4.434 4.350 -0.000 0.000 0.253 291 T C 1.163 175.872 174.700 0.014 0.000 1.038 291 T CA -0.213 61.907 62.100 0.033 0.000 0.962 291 T CB 0.169 69.058 68.868 0.035 0.000 1.018 291 T HN 0.296 nan 8.240 nan 0.000 0.521 292 N N 2.641 121.342 118.700 0.001 0.000 2.106 292 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 292 N C 0.828 176.320 175.510 -0.029 0.000 1.029 292 N CA 1.505 54.544 53.050 -0.018 0.000 0.848 292 N CB -0.236 38.231 38.487 -0.034 0.000 1.007 292 N HN 0.489 nan 8.380 nan 0.000 0.423 293 D N 0.639 121.021 120.400 -0.029 0.000 2.363 293 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 293 D C 1.699 178.004 176.300 0.008 0.000 1.020 293 D CA 0.084 54.070 54.000 -0.023 0.000 0.892 293 D CB -0.001 40.806 40.800 0.011 0.000 0.900 293 D HN 0.277 nan 8.370 nan 0.000 0.531 294 L N -0.004 121.224 121.223 0.008 0.000 2.446 294 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 294 L C 0.286 177.156 176.870 -0.001 0.000 1.116 294 L CA 0.209 55.056 54.840 0.012 0.000 0.844 294 L CB 0.013 42.081 42.059 0.016 0.000 0.970 294 L HN -0.115 nan 8.230 nan 0.000 0.457 295 Q N -0.558 119.237 119.800 -0.009 0.000 2.487 295 Q HA -0.218 4.122 4.340 -0.000 0.000 0.279 295 Q C 1.033 177.026 176.000 -0.012 0.000 1.228 295 Q CA 0.586 56.380 55.803 -0.014 0.000 0.873 295 Q CB -2.336 26.391 28.738 -0.018 0.000 1.260 295 Q HN 0.491 nan 8.270 nan 0.000 0.471 296 L N -1.603 119.615 121.223 -0.007 0.000 2.349 296 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 296 L C 2.207 179.071 176.870 -0.010 0.000 1.130 296 L CA 1.564 56.399 54.840 -0.007 0.000 0.791 296 L CB -0.467 41.592 42.059 -0.001 0.000 0.918 296 L HN 0.470 nan 8.230 nan 0.000 0.444 297 G N -0.059 108.735 108.800 -0.011 0.000 2.422 297 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 297 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 297 G C 1.335 176.226 174.900 -0.014 0.000 1.140 297 G CA 0.371 45.464 45.100 -0.012 0.000 0.775 297 G HN 0.344 nan 8.290 nan 0.000 0.545 298 N N 0.335 119.025 118.700 -0.016 0.000 2.258 298 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 298 N C 2.118 177.616 175.510 -0.020 0.000 1.012 298 N CA 1.766 54.805 53.050 -0.018 0.000 0.870 298 N CB -0.029 38.446 38.487 -0.019 0.000 0.977 298 N HN 0.456 nan 8.380 nan 0.000 0.434 299 V N -5.759 114.142 119.914 -0.021 0.000 3.562 299 V HA 0.526 4.646 4.120 -0.000 0.000 0.270 299 V C 1.115 177.195 176.094 -0.023 0.000 1.418 299 V CA 0.227 62.512 62.300 -0.025 0.000 1.033 299 V CB 0.093 31.897 31.823 -0.031 0.000 0.820 299 V HN 0.131 nan 8.190 nan 0.000 0.441 300 G N 1.290 110.079 108.800 -0.018 0.000 2.212 300 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.255 300 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.255 300 G C -0.023 174.868 174.900 -0.014 0.000 1.062 300 G CA 0.066 45.157 45.100 -0.015 0.000 0.815 300 G HN 0.763 nan 8.290 nan 0.000 0.497 301 V N 0.794 120.700 119.914 -0.015 0.000 2.485 301 V HA 0.134 4.254 4.120 -0.000 0.000 0.287 301 V C 1.319 177.411 176.094 -0.002 0.000 1.022 301 V CA 0.245 62.538 62.300 -0.012 0.000 1.067 301 V CB 1.084 32.900 31.823 -0.012 0.000 0.967 301 V HN 0.408 nan 8.190 nan 0.000 0.479 302 K N 5.251 125.651 120.400 0.001 0.000 2.416 302 K HA 0.285 4.605 4.320 -0.000 0.000 0.283 302 K C -0.323 176.284 176.600 0.012 0.000 1.037 302 K CA -0.138 56.153 56.287 0.006 0.000 0.995 302 K CB 0.353 32.857 32.500 0.007 0.000 0.938 302 K HN 0.532 nan 8.250 nan 0.000 0.475 303 L N 2.372 123.603 121.223 0.013 0.000 2.416 303 L HA 0.295 4.634 4.340 -0.000 0.000 0.262 303 L C 1.035 177.915 176.870 0.016 0.000 1.093 303 L CA -0.808 54.042 54.840 0.017 0.000 0.801 303 L CB 1.157 43.227 42.059 0.018 0.000 1.191 303 L HN 0.722 nan 8.230 nan 0.000 0.459 304 T N -1.745 112.820 114.554 0.019 0.000 2.881 304 T HA 0.460 4.810 4.350 -0.000 0.000 0.278 304 T C -2.549 172.161 174.700 0.017 0.000 0.982 304 T CA -1.859 60.251 62.100 0.016 0.000 0.989 304 T CB 0.990 69.867 68.868 0.015 0.000 1.058 304 T HN 0.295 nan 8.240 nan 0.000 0.529 305 P HA 0.328 nan 4.420 nan 0.000 0.268 305 P C 0.087 177.399 177.300 0.021 0.000 1.204 305 P CA -0.215 62.895 63.100 0.017 0.000 0.768 305 P CB 0.415 32.124 31.700 0.014 0.000 0.842 306 K N 1.581 121.996 120.400 0.025 0.000 3.567 306 K HA -0.091 4.228 4.320 -0.000 0.000 0.263 306 K C 1.074 177.696 176.600 0.038 0.000 0.932 306 K CA 0.746 57.053 56.287 0.032 0.000 1.141 306 K CB -1.889 30.630 32.500 0.032 0.000 1.255 306 K HN 0.797 nan 8.250 nan 0.000 0.577 307 G N 0.206 109.026 108.800 0.034 0.000 2.157 307 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 307 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 307 G C 0.294 175.219 174.900 0.042 0.000 0.979 307 G CA 0.333 45.456 45.100 0.037 0.000 0.650 307 G HN 0.696 nan 8.290 nan 0.000 0.529 308 G N -0.724 108.100 108.800 0.040 0.000 2.539 308 G HA2 0.565 4.525 3.960 -0.000 0.000 0.258 308 G HA3 0.565 4.525 3.960 -0.000 0.000 0.258 308 G C 0.430 175.352 174.900 0.036 0.000 1.202 308 G CA 0.142 45.267 45.100 0.042 0.000 0.851 308 G HN 0.953 nan 8.290 nan 0.000 0.556 309 V N 1.661 121.600 119.914 0.040 0.000 2.485 309 V HA 0.034 4.154 4.120 -0.000 0.000 0.287 309 V C 0.842 176.957 176.094 0.034 0.000 1.022 309 V CA 0.045 62.367 62.300 0.036 0.000 1.067 309 V CB 0.815 32.664 31.823 0.043 0.000 0.967 309 V HN 0.830 nan 8.190 nan 0.000 0.479 310 Q N 3.856 123.673 119.800 0.028 0.000 2.337 310 Q HA 0.438 4.777 4.340 -0.000 0.000 0.270 310 Q C -0.564 175.459 176.000 0.038 0.000 1.002 310 Q CA -0.150 55.669 55.803 0.027 0.000 0.888 310 Q CB 1.144 29.896 28.738 0.022 0.000 1.222 310 Q HN 0.794 nan 8.270 nan 0.000 0.400 311 V N 0.330 120.269 119.914 0.041 0.000 3.114 311 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 311 V C -0.905 175.229 176.094 0.067 0.000 1.168 311 V CA -1.196 61.143 62.300 0.066 0.000 1.015 311 V CB 1.881 33.752 31.823 0.080 0.000 1.050 311 V HN 0.917 nan 8.190 nan 0.000 0.433 312 D N 0.304 120.765 120.400 0.102 0.000 2.451 312 D HA 0.253 4.892 4.640 -0.000 0.000 0.259 312 D C 0.804 177.164 176.300 0.099 0.000 1.201 312 D CA -0.352 53.716 54.000 0.114 0.000 1.028 312 D CB 0.592 41.497 40.800 0.175 0.000 1.095 312 D HN 0.701 nan 8.370 nan 0.000 0.539 313 E N -1.055 119.180 120.200 0.058 0.000 2.284 313 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 313 E C 0.850 177.285 176.600 -0.275 0.000 1.008 313 E CA 1.032 57.361 56.400 -0.119 0.000 0.829 313 E CB -0.372 29.185 29.700 -0.239 0.000 0.744 313 E HN 0.451 nan 8.360 nan 0.000 0.491 314 F N -0.373 119.605 119.950 0.047 0.000 2.660 314 F HA 0.163 4.689 4.527 -0.000 0.000 0.302 314 F C 0.797 176.618 175.800 0.035 0.000 1.103 314 F CA -0.086 57.929 58.000 0.025 0.000 1.340 314 F CB 0.543 39.544 39.000 0.002 0.000 1.048 314 F HN -0.251 nan 8.300 nan 0.000 0.551 315 S N -0.161 115.639 115.700 0.167 0.000 3.482 315 S HA -0.224 4.246 4.470 -0.000 0.000 0.294 315 S C 0.402 175.152 174.600 0.249 0.000 1.244 315 S CA 0.212 58.511 58.200 0.164 0.000 0.911 315 S CB -1.435 61.840 63.200 0.125 0.000 1.070 315 S HN 0.448 nan 8.310 nan 0.000 0.614 316 R N 2.285 122.945 120.500 0.266 0.000 2.308 316 R HA 0.409 4.749 4.340 -0.000 0.000 0.305 316 R C 1.128 177.517 176.300 0.148 0.000 1.053 316 R CA 0.296 56.569 56.100 0.289 0.000 0.957 316 R CB 0.725 31.178 30.300 0.254 0.000 1.022 316 R HN 0.495 nan 8.270 nan 0.000 0.461 317 T N -0.770 113.833 114.554 0.081 0.000 2.698 317 T HA -0.034 4.315 4.350 -0.000 0.000 0.295 317 T C 1.403 176.111 174.700 0.013 0.000 1.007 317 T CA -0.537 61.580 62.100 0.029 0.000 0.980 317 T CB 0.530 69.390 68.868 -0.013 0.000 1.036 317 T HN 0.695 nan 8.240 nan 0.000 0.526 318 N N -0.333 118.370 118.700 0.004 0.000 2.459 318 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 318 N C 0.222 175.719 175.510 -0.022 0.000 1.046 318 N CA 0.307 53.356 53.050 -0.002 0.000 0.904 318 N CB -0.609 37.879 38.487 0.001 0.000 0.964 318 N HN 0.399 nan 8.380 nan 0.000 0.444 319 V N 3.123 123.011 119.914 -0.044 0.000 2.385 319 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 319 V C -2.090 173.940 176.094 -0.106 0.000 1.043 319 V CA -1.617 60.643 62.300 -0.067 0.000 0.906 319 V CB 0.992 32.770 31.823 -0.075 0.000 0.995 319 V HN 0.055 nan 8.190 nan 0.000 0.467 320 P HA -0.034 nan 4.420 nan 0.000 0.261 320 P C 0.821 178.008 177.300 -0.188 0.000 1.165 320 P CA 0.729 63.770 63.100 -0.098 0.000 0.759 320 P CB 0.057 31.721 31.700 -0.061 0.000 0.772 321 N N 0.850 119.384 118.700 -0.277 0.000 2.936 321 N HA -0.192 4.548 4.740 -0.000 0.000 0.236 321 N C -0.809 174.239 175.510 -0.771 0.000 0.930 321 N CA 0.573 53.360 53.050 -0.439 0.000 0.966 321 N CB -1.702 36.627 38.487 -0.264 0.000 1.090 321 N HN 0.326 nan 8.380 nan 0.000 0.592 322 I N 1.322 121.464 120.570 -0.713 0.000 2.339 322 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 322 I C -0.531 175.230 176.117 -0.594 0.000 0.994 322 I CA -0.679 60.298 61.300 -0.538 0.000 1.191 322 I CB 0.659 38.527 38.000 -0.221 0.000 1.343 322 I HN -0.013 nan 8.210 nan 0.000 0.458 323 Y N 4.121 124.455 120.300 0.055 0.000 2.536 323 Y HA 0.779 5.329 4.550 -0.000 0.000 0.347 323 Y C 0.091 176.024 175.900 0.055 0.000 1.000 323 Y CA -1.105 57.027 58.100 0.052 0.000 1.051 323 Y CB 1.885 40.373 38.460 0.046 0.000 1.259 323 Y HN 0.600 nan 8.280 nan 0.000 0.468 324 A N 3.199 126.140 122.820 0.202 0.000 2.414 324 A HA 0.926 5.246 4.320 -0.000 0.000 0.306 324 A C -0.955 176.710 177.584 0.134 0.000 1.054 324 A CA -0.703 51.419 52.037 0.142 0.000 0.724 324 A CB 1.068 20.126 19.000 0.097 0.000 1.267 324 A HN 0.825 nan 8.150 nan 0.000 0.418 325 I N -1.421 119.221 120.570 0.120 0.000 3.264 325 I HA 0.949 5.119 4.170 -0.000 0.000 0.315 325 I C 0.454 176.634 176.117 0.105 0.000 1.154 325 I CA -0.423 60.943 61.300 0.110 0.000 0.962 325 I CB 1.839 39.902 38.000 0.105 0.000 1.265 325 I HN 1.839 nan 8.210 nan 0.000 0.463 326 G N 2.222 111.086 108.800 0.108 0.000 2.542 326 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.235 326 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.235 326 G C -0.079 174.885 174.900 0.106 0.000 1.286 326 G CA 0.515 45.680 45.100 0.109 0.000 0.904 326 G HN 0.809 nan 8.290 nan 0.000 0.577 327 D N -0.223 120.246 120.400 0.115 0.000 2.263 327 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 327 D C 2.322 178.687 176.300 0.107 0.000 0.971 327 D CA 0.969 55.040 54.000 0.118 0.000 0.867 327 D CB -0.053 40.833 40.800 0.143 0.000 0.929 327 D HN 0.442 nan 8.370 nan 0.000 0.492 328 I N 0.897 121.529 120.570 0.103 0.000 2.567 328 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 328 I C 1.794 177.955 176.117 0.073 0.000 1.184 328 I CA 1.284 62.639 61.300 0.090 0.000 1.451 328 I CB 0.031 38.083 38.000 0.086 0.000 1.089 328 I HN 0.040 nan 8.210 nan 0.000 0.441 329 T N -3.310 111.284 114.554 0.067 0.000 3.129 329 T HA -0.031 4.319 4.350 -0.000 0.000 0.251 329 T C 0.916 175.633 174.700 0.028 0.000 1.117 329 T CA 0.372 62.498 62.100 0.044 0.000 1.034 329 T CB -0.237 68.653 68.868 0.037 0.000 0.968 329 T HN 0.381 nan 8.240 nan 0.000 0.526 330 D N 0.776 121.202 120.400 0.045 0.000 2.708 330 D HA -0.144 4.495 4.640 -0.000 0.000 0.236 330 D C 0.754 177.058 176.300 0.007 0.000 1.146 330 D CA 0.404 54.428 54.000 0.040 0.000 0.662 330 D CB -0.489 40.335 40.800 0.041 0.000 1.059 330 D HN 0.464 nan 8.370 nan 0.000 0.428 331 R N -0.668 119.824 120.500 -0.013 0.000 1.888 331 R HA 0.426 4.766 4.340 -0.000 0.000 0.123 331 R C 0.676 176.966 176.300 -0.016 0.000 1.949 331 R CA -0.326 55.728 56.100 -0.076 0.000 1.713 331 R CB -0.412 29.750 30.300 -0.230 0.000 1.367 331 R HN 0.121 nan 8.270 nan 0.000 0.489 332 L N 3.126 124.361 121.223 0.019 0.000 2.260 332 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 332 L C 0.293 177.214 176.870 0.084 0.000 1.057 332 L CA -0.055 54.826 54.840 0.069 0.000 0.811 332 L CB 0.871 43.002 42.059 0.121 0.000 1.184 332 L HN 0.230 nan 8.230 nan 0.000 0.429 333 M N 6.601 126.252 119.600 0.085 0.000 3.213 333 M HA 0.343 4.823 4.480 -0.000 0.000 0.275 333 M C -0.967 175.391 176.300 0.097 0.000 1.424 333 M CA 0.217 55.585 55.300 0.113 0.000 1.561 333 M CB -0.277 32.416 32.600 0.155 0.000 1.109 333 M HN 0.443 nan 8.290 nan 0.000 0.552 334 L N -0.417 120.853 121.223 0.078 0.000 2.422 334 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 334 L C 1.203 178.114 176.870 0.068 0.000 0.984 334 L CA -0.528 54.345 54.840 0.054 0.000 0.819 334 L CB 2.179 44.246 42.059 0.014 0.000 1.330 334 L HN 0.247 nan 8.230 nan 0.000 0.410 335 T N 1.220 115.816 114.554 0.070 0.000 2.635 335 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 335 T C -1.117 173.612 174.700 0.048 0.000 1.040 335 T CA 1.985 64.126 62.100 0.067 0.000 1.156 335 T CB -0.490 68.419 68.868 0.069 0.000 0.863 335 T HN 0.474 nan 8.240 nan 0.000 0.430 336 P HA 0.095 nan 4.420 nan 0.000 0.229 336 P C 1.331 178.639 177.300 0.013 0.000 1.160 336 P CA 0.332 63.443 63.100 0.019 0.000 0.777 336 P CB -0.028 31.679 31.700 0.012 0.000 0.814 337 V N 0.071 120.000 119.914 0.025 0.000 2.407 337 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 337 V C 2.423 178.544 176.094 0.045 0.000 1.041 337 V CA 2.018 64.332 62.300 0.023 0.000 1.040 337 V CB -1.526 30.337 31.823 0.067 0.000 0.671 337 V HN 0.085 nan 8.190 nan 0.000 0.455 338 A N 0.369 123.229 122.820 0.066 0.000 1.865 338 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 338 A C 2.168 179.786 177.584 0.056 0.000 1.191 338 A CA 2.139 54.222 52.037 0.076 0.000 0.623 338 A CB -0.622 18.430 19.000 0.087 0.000 0.826 338 A HN 0.483 nan 8.150 nan 0.000 0.444 339 I N 0.040 120.634 120.570 0.040 0.000 2.118 339 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 339 I C 2.575 178.704 176.117 0.019 0.000 1.070 339 I CA 1.796 63.111 61.300 0.025 0.000 1.327 339 I CB -0.545 37.459 38.000 0.006 0.000 1.034 339 I HN 0.513 nan 8.210 nan 0.000 0.405 340 N N 0.813 119.515 118.700 0.004 0.000 2.104 340 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 340 N C 1.793 177.297 175.510 -0.011 0.000 1.024 340 N CA 1.709 54.751 53.050 -0.014 0.000 0.853 340 N CB 0.012 38.469 38.487 -0.049 0.000 1.008 340 N HN 0.454 nan 8.380 nan 0.000 0.424 341 E N -0.292 119.910 120.200 0.003 0.000 2.058 341 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 341 E C 2.030 178.649 176.600 0.031 0.000 0.997 341 E CA 1.100 57.513 56.400 0.023 0.000 0.801 341 E CB -0.397 29.345 29.700 0.071 0.000 0.746 341 E HN 0.467 nan 8.360 nan 0.000 0.450 342 G N 1.199 110.027 108.800 0.046 0.000 2.476 342 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 342 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 342 G C 1.682 176.612 174.900 0.050 0.000 1.164 342 G CA 1.160 46.294 45.100 0.056 0.000 0.768 342 G HN 0.372 nan 8.290 nan 0.000 0.560 343 A N 0.899 123.750 122.820 0.052 0.000 1.930 343 A HA 0.366 4.685 4.320 -0.000 0.000 0.217 343 A C 2.793 180.406 177.584 0.048 0.000 1.175 343 A CA 2.112 54.190 52.037 0.069 0.000 0.627 343 A CB -0.677 18.362 19.000 0.065 0.000 0.815 343 A HN 0.815 nan 8.150 nan 0.000 0.443 344 A N -0.407 122.425 122.820 0.019 0.000 1.930 344 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 344 A C 2.112 179.690 177.584 -0.010 0.000 1.175 344 A CA 1.575 53.616 52.037 0.008 0.000 0.627 344 A CB -0.577 18.412 19.000 -0.018 0.000 0.815 344 A HN 0.706 nan 8.150 nan 0.000 0.443 345 L N -0.086 121.117 121.223 -0.034 0.000 1.994 345 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 345 L C 2.343 179.079 176.870 -0.223 0.000 1.071 345 L CA 2.156 56.924 54.840 -0.121 0.000 0.745 345 L CB -0.612 41.372 42.059 -0.124 0.000 0.892 345 L HN 0.128 nan 8.230 nan 0.000 0.431 346 V N 0.071 119.904 119.914 -0.135 0.000 2.343 346 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 346 V C 2.297 178.246 176.094 -0.241 0.000 1.051 346 V CA 1.942 64.162 62.300 -0.134 0.000 1.036 346 V CB -0.852 31.025 31.823 0.090 0.000 0.654 346 V HN 0.479 nan 8.190 nan 0.000 0.451 347 D N -0.144 120.196 120.400 -0.101 0.000 2.149 347 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 347 D C 2.276 178.477 176.300 -0.166 0.000 0.990 347 D CA 1.894 55.840 54.000 -0.090 0.000 0.839 347 D CB -0.349 40.487 40.800 0.061 0.000 0.948 347 D HN 0.410 nan 8.370 nan 0.000 0.460 348 T N 0.003 114.466 114.554 -0.152 0.000 2.732 348 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 348 T C 2.174 176.701 174.700 -0.289 0.000 1.040 348 T CA 0.697 62.708 62.100 -0.148 0.000 1.145 348 T CB -0.284 68.554 68.868 -0.051 0.000 0.866 348 T HN -0.055 nan 8.240 nan 0.000 0.427 349 V N 0.679 120.307 119.914 -0.478 0.000 2.232 349 V HA -0.027 4.093 4.120 -0.000 0.000 0.239 349 V C 1.678 177.369 176.094 -0.671 0.000 1.040 349 V CA 1.556 63.411 62.300 -0.742 0.000 0.996 349 V CB -0.526 30.533 31.823 -1.273 0.000 0.638 349 V HN 0.402 nan 8.190 nan 0.000 0.453 350 F N 0.601 120.264 119.950 -0.478 0.000 2.664 350 F HA 0.410 4.936 4.527 -0.000 0.000 0.301 350 F C 1.528 176.910 175.800 -0.695 0.000 1.126 350 F CA 0.534 58.234 58.000 -0.500 0.000 1.373 350 F CB -0.268 38.433 39.000 -0.498 0.000 1.042 350 F HN 0.213 nan 8.300 nan 0.000 0.535 351 G N -0.362 108.155 108.800 -0.472 0.000 3.581 351 G HA2 0.030 3.990 3.960 -0.000 0.000 0.248 351 G HA3 0.030 3.990 3.960 -0.000 0.000 0.248 351 G C 0.680 175.551 174.900 -0.047 0.000 1.037 351 G CA 0.253 45.126 45.100 -0.377 0.000 0.902 351 G HN 0.388 nan 8.290 nan 0.000 0.512 352 N N 0.464 119.113 118.700 -0.084 0.000 2.828 352 N HA -0.238 4.501 4.740 -0.000 0.000 0.248 352 N C 0.080 175.584 175.510 -0.010 0.000 1.044 352 N CA 1.310 54.340 53.050 -0.034 0.000 0.851 352 N CB -1.562 36.928 38.487 0.005 0.000 1.136 352 N HN 0.517 nan 8.380 nan 0.000 0.572 353 K N -0.181 120.217 120.400 -0.003 0.000 2.724 353 K HA 0.425 4.744 4.320 -0.000 0.000 0.198 353 K C -2.719 173.902 176.600 0.035 0.000 1.099 353 K CA -1.842 54.461 56.287 0.027 0.000 1.025 353 K CB 1.109 33.646 32.500 0.061 0.000 1.509 353 K HN -0.066 nan 8.250 nan 0.000 0.564 354 P HA -0.193 nan 4.420 nan 0.000 0.247 354 P C -0.784 176.651 177.300 0.225 0.000 1.103 354 P CA 0.921 64.080 63.100 0.098 0.000 0.797 354 P CB 0.159 31.869 31.700 0.017 0.000 0.710 355 R N 3.258 123.904 120.500 0.244 0.000 2.532 355 R HA 0.305 4.645 4.340 -0.000 0.000 0.297 355 R C 0.141 176.462 176.300 0.035 0.000 0.984 355 R CA -0.876 55.303 56.100 0.132 0.000 0.884 355 R CB 2.025 32.361 30.300 0.060 0.000 1.182 355 R HN 0.375 nan 8.270 nan 0.000 0.442 356 K N 1.341 121.638 120.400 -0.171 0.000 2.156 356 K HA 0.411 4.730 4.320 -0.000 0.000 0.254 356 K C -0.502 175.974 176.600 -0.207 0.000 0.950 356 K CA -0.825 55.251 56.287 -0.352 0.000 0.849 356 K CB 1.876 33.935 32.500 -0.734 0.000 1.100 356 K HN 0.189 nan 8.250 nan 0.000 0.434 357 T N 1.880 116.315 114.554 -0.198 0.000 2.870 357 T HA -0.021 4.328 4.350 -0.000 0.000 0.300 357 T C -0.442 174.055 174.700 -0.338 0.000 0.989 357 T CA 0.057 61.997 62.100 -0.267 0.000 1.139 357 T CB 0.445 69.118 68.868 -0.324 0.000 0.920 357 T HN 0.549 nan 8.240 nan 0.000 0.537 358 D N 1.196 121.428 120.400 -0.279 0.000 2.316 358 D HA 0.052 4.691 4.640 -0.000 0.000 0.245 358 D C 0.795 176.924 176.300 -0.285 0.000 1.171 358 D CA -0.303 53.580 54.000 -0.196 0.000 0.856 358 D CB 0.480 41.219 40.800 -0.102 0.000 1.090 358 D HN 0.557 nan 8.370 nan 0.000 0.476 359 H N 2.195 121.246 119.070 -0.032 0.000 2.539 359 H HA 0.095 4.651 4.556 -0.000 0.000 0.269 359 H C 0.505 175.823 175.328 -0.017 0.000 0.980 359 H CA 0.244 56.279 56.048 -0.022 0.000 1.152 359 H CB 0.195 29.944 29.762 -0.022 0.000 1.407 359 H HN 0.431 nan 8.280 nan 0.000 0.564 360 T N -1.437 113.149 114.554 0.053 0.000 2.918 360 T HA 0.297 4.646 4.350 -0.000 0.000 0.283 360 T C 0.644 175.353 174.700 0.014 0.000 1.001 360 T CA -0.815 61.308 62.100 0.039 0.000 1.041 360 T CB 1.673 70.565 68.868 0.039 0.000 1.028 360 T HN 0.307 nan 8.240 nan 0.000 0.511 361 R N -0.795 119.714 120.500 0.014 0.000 3.516 361 R HA -0.100 4.240 4.340 -0.000 0.000 0.271 361 R C -0.541 175.754 176.300 -0.007 0.000 1.098 361 R CA 0.311 56.412 56.100 0.002 0.000 0.732 361 R CB -2.571 27.732 30.300 0.005 0.000 1.152 361 R HN 0.542 nan 8.270 nan 0.000 0.455 362 V N 1.144 121.054 119.914 -0.007 0.000 2.432 362 V HA 0.438 4.558 4.120 -0.000 0.000 0.271 362 V C 1.147 177.233 176.094 -0.013 0.000 1.046 362 V CA 0.060 62.353 62.300 -0.012 0.000 0.945 362 V CB 1.362 33.181 31.823 -0.007 0.000 0.992 362 V HN 0.407 nan 8.190 nan 0.000 0.471 363 A N 5.092 127.906 122.820 -0.010 0.000 2.425 363 A HA 0.727 5.047 4.320 -0.000 0.000 0.249 363 A C 0.483 178.064 177.584 -0.005 0.000 1.084 363 A CA 0.331 52.362 52.037 -0.008 0.000 0.781 363 A CB 0.458 19.456 19.000 -0.002 0.000 1.019 363 A HN 1.201 nan 8.150 nan 0.000 0.490 364 S N 0.016 115.715 115.700 -0.002 0.000 2.688 364 S HA 0.890 5.360 4.470 -0.000 0.000 0.275 364 S C -0.615 173.983 174.600 -0.005 0.000 1.175 364 S CA -0.138 58.059 58.200 -0.005 0.000 0.818 364 S CB 1.263 64.447 63.200 -0.025 0.000 1.157 364 S HN 2.347 nan 8.310 nan 0.000 0.482 365 A N 0.060 122.855 122.820 -0.042 0.000 2.556 365 A HA 0.822 5.142 4.320 -0.000 0.000 0.294 365 A C -1.464 176.013 177.584 -0.178 0.000 1.091 365 A CA -0.782 51.158 52.037 -0.162 0.000 0.704 365 A CB 1.707 20.522 19.000 -0.308 0.000 1.300 365 A HN 1.311 nan 8.150 nan 0.000 0.406 366 V N 0.991 120.727 119.914 -0.297 0.000 2.444 366 V HA 0.357 4.476 4.120 -0.000 0.000 0.294 366 V C -0.859 175.020 176.094 -0.360 0.000 1.022 366 V CA -0.075 62.096 62.300 -0.215 0.000 0.850 366 V CB 1.116 32.754 31.823 -0.308 0.000 0.992 366 V HN 0.764 nan 8.190 nan 0.000 0.426 367 F N 3.004 122.946 119.950 -0.013 0.000 2.913 367 F HA 0.174 4.701 4.527 -0.000 0.000 0.306 367 F C 1.575 177.337 175.800 -0.062 0.000 1.205 367 F CA -0.230 57.747 58.000 -0.037 0.000 1.359 367 F CB -0.142 38.840 39.000 -0.030 0.000 1.260 367 F HN 0.578 nan 8.300 nan 0.000 0.545 368 S N -0.059 115.618 115.700 -0.038 0.000 2.589 368 S HA 0.408 4.877 4.470 -0.000 0.000 0.265 368 S C -0.116 174.457 174.600 -0.044 0.000 1.342 368 S CA -0.608 57.559 58.200 -0.055 0.000 1.005 368 S CB 1.127 64.261 63.200 -0.111 0.000 0.909 368 S HN 0.269 nan 8.310 nan 0.000 0.555 369 I N 2.111 122.658 120.570 -0.039 0.000 2.359 369 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 369 I C -2.434 173.665 176.117 -0.031 0.000 1.018 369 I CA -2.197 59.082 61.300 -0.035 0.000 1.173 369 I CB 1.312 39.293 38.000 -0.031 0.000 1.326 369 I HN 0.441 nan 8.210 nan 0.000 0.462 370 P HA 0.312 nan 4.420 nan 0.000 0.276 370 P C -2.542 174.693 177.300 -0.109 0.000 1.252 370 P CA -1.240 61.820 63.100 -0.068 0.000 0.802 370 P CB 0.235 31.890 31.700 -0.074 0.000 1.035 371 P HA 0.340 nan 4.420 nan 0.000 0.280 371 P C -0.710 176.436 177.300 -0.256 0.000 1.272 371 P CA -0.208 62.752 63.100 -0.233 0.000 0.819 371 P CB 1.026 32.527 31.700 -0.331 0.000 1.122 372 I N -0.086 120.298 120.570 -0.310 0.000 2.412 372 I HA 0.550 4.720 4.170 -0.000 0.000 0.296 372 I C 0.769 176.754 176.117 -0.220 0.000 0.987 372 I CA -0.492 60.658 61.300 -0.250 0.000 1.180 372 I CB 1.838 39.672 38.000 -0.277 0.000 1.340 372 I HN 0.357 nan 8.210 nan 0.000 0.455 373 G N 2.449 111.173 108.800 -0.128 0.000 2.513 373 G HA2 0.613 4.573 3.960 -0.000 0.000 0.317 373 G HA3 0.613 4.573 3.960 -0.000 0.000 0.317 373 G C -1.147 173.753 174.900 0.000 0.000 1.277 373 G CA -0.356 44.702 45.100 -0.070 0.000 0.955 373 G HN 0.491 nan 8.290 nan 0.000 0.484 374 T N -0.779 113.794 114.554 0.032 0.000 2.923 374 T HA 0.538 4.887 4.350 -0.000 0.000 0.311 374 T C -1.493 173.195 174.700 -0.019 0.000 1.183 374 T CA -0.504 61.627 62.100 0.052 0.000 1.020 374 T CB 1.472 70.495 68.868 0.259 0.000 1.165 374 T HN 1.090 nan 8.240 nan 0.000 0.482 375 C N 3.674 122.906 119.300 -0.114 0.000 2.642 375 C HA 0.879 5.339 4.460 -0.000 0.000 0.344 375 C C 0.781 175.702 174.990 -0.115 0.000 1.110 375 C CA 1.164 60.133 59.018 -0.083 0.000 1.298 375 C CB -0.075 27.626 27.740 -0.065 0.000 1.827 375 C HN 1.727 nan 8.230 nan 0.000 0.467 376 G N 4.618 113.397 108.800 -0.036 0.000 2.508 376 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 376 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 376 G C -1.146 173.792 174.900 0.064 0.000 1.287 376 G CA -0.242 44.851 45.100 -0.011 0.000 0.916 376 G HN 1.054 nan 8.290 nan 0.000 0.574 377 L N 1.422 122.693 121.223 0.081 0.000 2.312 377 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 377 L C 1.397 178.387 176.870 0.200 0.000 1.070 377 L CA -0.910 53.996 54.840 0.111 0.000 0.805 377 L CB 1.237 43.344 42.059 0.080 0.000 1.174 377 L HN 0.702 nan 8.230 nan 0.000 0.434 378 I N -0.605 119.992 120.570 0.046 0.000 2.779 378 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 378 I C 1.377 177.454 176.117 -0.067 0.000 1.134 378 I CA -0.508 60.725 61.300 -0.111 0.000 1.398 378 I CB 0.691 38.557 38.000 -0.223 0.000 1.404 378 I HN 0.827 nan 8.210 nan 0.000 0.587 379 E N 3.488 123.636 120.200 -0.087 0.000 2.097 379 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 379 E C 1.351 177.737 176.600 -0.357 0.000 1.000 379 E CA 1.703 58.006 56.400 -0.161 0.000 0.804 379 E CB -0.424 29.239 29.700 -0.063 0.000 0.740 379 E HN 0.858 nan 8.360 nan 0.000 0.454 380 E N 1.614 121.642 120.200 -0.287 0.000 2.204 380 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 380 E C 2.262 178.774 176.600 -0.146 0.000 0.989 380 E CA 1.046 57.288 56.400 -0.263 0.000 0.824 380 E CB -0.392 29.233 29.700 -0.126 0.000 0.756 380 E HN 0.297 nan 8.360 nan 0.000 0.477 381 V N 1.782 121.642 119.914 -0.090 0.000 2.488 381 V HA -0.096 4.023 4.120 -0.000 0.000 0.246 381 V C 2.654 178.757 176.094 0.014 0.000 1.046 381 V CA 1.465 63.746 62.300 -0.032 0.000 1.053 381 V CB -0.610 31.203 31.823 -0.017 0.000 0.679 381 V HN 0.402 nan 8.190 nan 0.000 0.458 382 A N 0.375 123.209 122.820 0.023 0.000 1.877 382 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 382 A C 2.311 179.999 177.584 0.172 0.000 1.186 382 A CA 2.002 54.131 52.037 0.152 0.000 0.620 382 A CB -0.766 18.264 19.000 0.050 0.000 0.822 382 A HN 0.579 nan 8.150 nan 0.000 0.443 383 A N -0.994 121.808 122.820 -0.031 0.000 2.216 383 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 383 A C 1.844 179.452 177.584 0.040 0.000 1.160 383 A CA 1.246 53.272 52.037 -0.019 0.000 0.725 383 A CB -0.258 18.570 19.000 -0.287 0.000 0.784 383 A HN 0.502 nan 8.150 nan 0.000 0.472 384 K N -0.433 119.979 120.400 0.021 0.000 2.367 384 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 384 K C 0.466 177.048 176.600 -0.029 0.000 1.027 384 K CA 0.561 56.850 56.287 0.004 0.000 1.075 384 K CB 0.367 32.861 32.500 -0.010 0.000 0.845 384 K HN 0.660 nan 8.250 nan 0.000 0.529 385 E N -0.332 119.846 120.200 -0.038 0.000 2.514 385 E HA 0.141 4.490 4.350 -0.000 0.000 0.215 385 E C -0.374 175.900 176.600 -0.543 0.000 0.946 385 E CA 0.076 56.309 56.400 -0.277 0.000 1.038 385 E CB 0.544 30.030 29.700 -0.357 0.000 1.069 385 E HN -0.010 nan 8.360 nan 0.000 0.503 386 F N 0.818 120.786 119.950 0.030 0.000 2.578 386 F HA 0.239 4.766 4.527 -0.000 0.000 0.311 386 F C 1.265 177.104 175.800 0.066 0.000 1.094 386 F CA -0.887 57.142 58.000 0.049 0.000 0.923 386 F CB 2.210 41.246 39.000 0.059 0.000 1.230 386 F HN -0.245 nan 8.300 nan 0.000 0.450 387 E N 1.505 121.850 120.200 0.241 0.000 2.107 387 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 387 E C -0.326 176.394 176.600 0.200 0.000 0.982 387 E CA 1.066 57.569 56.400 0.171 0.000 0.809 387 E CB 0.369 30.143 29.700 0.123 0.000 0.756 387 E HN 0.516 nan 8.360 nan 0.000 0.459 388 K N 0.556 121.099 120.400 0.239 0.000 2.463 388 K HA 0.403 4.723 4.320 -0.000 0.000 0.255 388 K C -1.401 175.372 176.600 0.288 0.000 0.942 388 K CA -0.489 55.951 56.287 0.256 0.000 0.814 388 K CB 2.920 35.567 32.500 0.245 0.000 1.122 388 K HN -0.180 nan 8.250 nan 0.000 0.425 389 V N 2.070 122.162 119.914 0.296 0.000 2.540 389 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 389 V C -0.520 175.696 176.094 0.203 0.000 1.035 389 V CA -0.843 61.596 62.300 0.232 0.000 0.873 389 V CB 1.631 33.578 31.823 0.208 0.000 0.992 389 V HN 0.910 nan 8.190 nan 0.000 0.428 390 A N 4.419 127.267 122.820 0.047 0.000 2.325 390 A HA 0.892 5.212 4.320 -0.000 0.000 0.333 390 A C -0.873 176.514 177.584 -0.328 0.000 1.155 390 A CA -0.574 51.260 52.037 -0.339 0.000 0.814 390 A CB 1.655 20.411 19.000 -0.407 0.000 1.206 390 A HN 0.687 nan 8.150 nan 0.000 0.482 391 V N 2.796 122.305 119.914 -0.677 0.000 2.443 391 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 391 V C -1.355 174.329 176.094 -0.684 0.000 1.021 391 V CA -0.293 61.668 62.300 -0.565 0.000 0.848 391 V CB 0.665 31.991 31.823 -0.827 0.000 0.998 391 V HN 0.788 nan 8.190 nan 0.000 0.424 392 Y N 4.983 125.098 120.300 -0.308 0.000 2.323 392 Y HA 0.746 5.296 4.550 -0.000 0.000 0.331 392 Y C 0.231 176.043 175.900 -0.148 0.000 1.092 392 Y CA -0.546 57.423 58.100 -0.218 0.000 1.150 392 Y CB 1.790 40.162 38.460 -0.146 0.000 1.200 392 Y HN 0.626 nan 8.280 nan 0.000 0.472 393 M N 3.019 122.637 119.600 0.030 0.000 2.371 393 M HA 0.555 5.035 4.480 -0.000 0.000 0.287 393 M C -1.674 174.685 176.300 0.098 0.000 1.149 393 M CA -0.311 55.016 55.300 0.045 0.000 0.929 393 M CB 1.959 34.569 32.600 0.016 0.000 1.683 393 M HN 0.542 nan 8.290 nan 0.000 0.470 394 S N 2.723 118.500 115.700 0.128 0.000 2.614 394 S HA 0.772 5.241 4.470 -0.000 0.000 0.288 394 S C -1.752 172.935 174.600 0.145 0.000 1.137 394 S CA -0.403 57.920 58.200 0.206 0.000 0.992 394 S CB 1.877 65.256 63.200 0.298 0.000 1.026 394 S HN 0.798 nan 8.310 nan 0.000 0.486 395 S N 4.125 119.920 115.700 0.159 0.000 2.575 395 S HA 0.902 5.372 4.470 -0.000 0.000 0.278 395 S C -1.452 173.214 174.600 0.109 0.000 1.139 395 S CA -0.639 57.560 58.200 -0.001 0.000 0.954 395 S CB 0.406 63.614 63.200 0.014 0.000 1.054 395 S HN 1.123 nan 8.310 nan 0.000 0.483 396 F N -0.313 119.714 119.950 0.128 0.000 2.765 396 F HA 0.435 4.962 4.527 -0.000 0.000 0.313 396 F C -0.737 175.142 175.800 0.132 0.000 1.136 396 F CA -1.015 57.051 58.000 0.111 0.000 0.952 396 F CB 0.456 39.516 39.000 0.100 0.000 1.268 396 F HN 0.268 nan 8.300 nan 0.000 0.441 397 T N 3.678 118.405 114.554 0.288 0.000 2.799 397 T HA 0.379 4.728 4.350 -0.000 0.000 0.296 397 T C -2.506 172.481 174.700 0.479 0.000 0.947 397 T CA -0.675 61.583 62.100 0.264 0.000 1.141 397 T CB 0.437 69.412 68.868 0.177 0.000 0.891 397 T HN 0.340 nan 8.240 nan 0.000 0.533 398 P HA 0.085 nan 4.420 nan 0.000 0.269 398 P C 1.021 178.454 177.300 0.221 0.000 1.209 398 P CA -0.606 62.732 63.100 0.396 0.000 0.776 398 P CB 0.487 32.352 31.700 0.275 0.000 0.876 399 L N 4.252 125.558 121.223 0.137 0.000 2.021 399 L HA -0.227 4.112 4.340 -0.000 0.000 0.215 399 L C 2.198 179.121 176.870 0.088 0.000 1.074 399 L CA 2.231 57.122 54.840 0.084 0.000 0.760 399 L CB -1.423 40.662 42.059 0.043 0.000 0.889 399 L HN 0.519 nan 8.230 nan 0.000 0.433 400 M N -2.208 117.437 119.600 0.074 0.000 2.192 400 M HA -0.248 4.231 4.480 -0.000 0.000 0.259 400 M C 1.779 178.119 176.300 0.068 0.000 1.071 400 M CA 2.091 57.462 55.300 0.119 0.000 1.082 400 M CB -0.801 31.785 32.600 -0.023 0.000 1.373 400 M HN 0.275 nan 8.290 nan 0.000 0.408 401 H N 0.541 119.699 119.070 0.147 0.000 2.544 401 H HA 0.165 4.721 4.556 -0.000 0.000 0.269 401 H C 1.443 176.799 175.328 0.047 0.000 0.970 401 H CA 0.813 56.909 56.048 0.080 0.000 1.219 401 H CB -0.286 29.478 29.762 0.003 0.000 1.421 401 H HN 0.587 nan 8.280 nan 0.000 0.555 402 N N 0.755 119.548 118.700 0.154 0.000 2.309 402 N HA -0.072 4.667 4.740 -0.000 0.000 0.182 402 N C 1.925 177.453 175.510 0.031 0.000 1.018 402 N CA 0.602 53.701 53.050 0.082 0.000 0.876 402 N CB 0.239 38.763 38.487 0.062 0.000 0.972 402 N HN 0.394 nan 8.380 nan 0.000 0.434 403 I N 0.695 121.264 120.570 -0.002 0.000 2.480 403 I HA -0.149 4.020 4.170 -0.000 0.000 0.251 403 I C 2.294 178.339 176.117 -0.120 0.000 1.124 403 I CA 0.632 61.827 61.300 -0.176 0.000 1.444 403 I CB -0.213 37.513 38.000 -0.456 0.000 1.098 403 I HN 0.102 nan 8.210 nan 0.000 0.428 404 S N 0.520 116.308 115.700 0.147 0.000 2.447 404 S HA -0.025 4.444 4.470 -0.000 0.000 0.233 404 S C 1.827 176.546 174.600 0.197 0.000 1.006 404 S CA 0.984 59.381 58.200 0.329 0.000 0.957 404 S CB -0.056 63.437 63.200 0.488 0.000 0.773 404 S HN 0.628 nan 8.310 nan 0.000 0.507 405 G N 0.249 109.128 108.800 0.132 0.000 2.217 405 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.246 405 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.246 405 G C 0.411 175.364 174.900 0.088 0.000 0.990 405 G CA 0.153 45.313 45.100 0.100 0.000 0.627 405 G HN 0.705 nan 8.290 nan 0.000 0.522 406 S N 1.177 116.900 115.700 0.038 0.000 4.183 406 S HA 0.295 4.765 4.470 -0.000 0.000 0.195 406 S C 1.476 175.831 174.600 -0.408 0.000 1.421 406 S CA 0.293 58.317 58.200 -0.294 0.000 0.920 406 S CB 0.566 63.424 63.200 -0.571 0.000 1.525 406 S HN 0.540 nan 8.310 nan 0.000 0.447 407 K N 0.636 120.980 120.400 -0.093 0.000 2.283 407 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 407 K C 1.511 178.095 176.600 -0.026 0.000 1.048 407 K CA 1.036 57.315 56.287 -0.013 0.000 0.948 407 K CB -0.198 32.344 32.500 0.069 0.000 0.742 407 K HN 0.787 nan 8.250 nan 0.000 0.458 408 Y N 0.461 120.754 120.300 -0.012 0.000 2.569 408 Y HA -0.040 4.509 4.550 -0.000 0.000 0.293 408 Y C 0.237 176.101 175.900 -0.060 0.000 1.144 408 Y CA 0.357 58.438 58.100 -0.031 0.000 1.321 408 Y CB -0.534 37.902 38.460 -0.041 0.000 0.982 408 Y HN -0.251 nan 8.280 nan 0.000 0.558 409 K N 2.789 122.892 120.400 -0.494 0.000 2.243 409 K HA 0.069 4.389 4.320 -0.000 0.000 0.232 409 K C -0.309 176.210 176.600 -0.135 0.000 1.237 409 K CA 0.057 56.112 56.287 -0.387 0.000 1.161 409 K CB -0.059 31.986 32.500 -0.759 0.000 1.505 409 K HN 0.289 nan 8.250 nan 0.000 0.271 410 K N 1.669 122.029 120.400 -0.067 0.000 2.416 410 K HA 0.011 4.330 4.320 -0.000 0.000 0.283 410 K C -0.124 176.399 176.600 -0.129 0.000 1.037 410 K CA -0.082 56.165 56.287 -0.067 0.000 0.995 410 K CB 0.321 32.791 32.500 -0.049 0.000 0.938 410 K HN 0.186 nan 8.250 nan 0.000 0.475 411 F N 3.777 123.532 119.950 -0.325 0.000 2.467 411 F HA 0.090 4.617 4.527 -0.000 0.000 0.362 411 F C -0.220 175.353 175.800 -0.379 0.000 1.090 411 F CA -0.306 57.474 58.000 -0.368 0.000 1.202 411 F CB 0.666 39.367 39.000 -0.497 0.000 1.113 411 F HN 0.092 nan 8.300 nan 0.000 0.541 412 V N 5.760 125.234 119.914 -0.733 0.000 2.448 412 V HA 0.745 4.864 4.120 -0.000 0.000 0.295 412 V C -0.332 175.529 176.094 -0.389 0.000 1.025 412 V CA -0.805 61.265 62.300 -0.384 0.000 0.859 412 V CB 1.176 32.854 31.823 -0.241 0.000 0.988 412 V HN 0.951 nan 8.190 nan 0.000 0.431 413 A N 5.036 127.812 122.820 -0.074 0.000 2.330 413 A HA 0.857 5.176 4.320 -0.000 0.000 0.313 413 A C -0.515 177.093 177.584 0.039 0.000 1.124 413 A CA -0.727 51.331 52.037 0.035 0.000 0.774 413 A CB 1.105 20.235 19.000 0.216 0.000 1.198 413 A HN 0.781 nan 8.150 nan 0.000 0.465 414 K N 2.227 122.642 120.400 0.025 0.000 2.443 414 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 414 K C -1.463 175.135 176.600 -0.004 0.000 0.933 414 K CA -0.263 56.051 56.287 0.044 0.000 0.792 414 K CB 2.314 34.872 32.500 0.097 0.000 1.185 414 K HN 0.675 nan 8.250 nan 0.000 0.425 415 I N 2.798 123.360 120.570 -0.014 0.000 2.433 415 I HA 0.340 4.509 4.170 -0.000 0.000 0.292 415 I C -0.599 175.526 176.117 0.015 0.000 1.001 415 I CA -1.258 59.978 61.300 -0.107 0.000 1.119 415 I CB 1.967 39.811 38.000 -0.261 0.000 1.289 415 I HN 0.165 nan 8.210 nan 0.000 0.438 416 V N 4.760 124.661 119.914 -0.022 0.000 2.417 416 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 416 V C 0.203 176.284 176.094 -0.020 0.000 1.024 416 V CA -0.362 61.949 62.300 0.018 0.000 0.861 416 V CB 1.869 33.722 31.823 0.050 0.000 0.985 416 V HN 0.904 nan 8.190 nan 0.000 0.436 417 T N 0.621 115.190 114.554 0.026 0.000 2.930 417 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 417 T C -0.296 174.361 174.700 -0.072 0.000 1.052 417 T CA -0.871 61.223 62.100 -0.011 0.000 1.017 417 T CB 1.701 70.642 68.868 0.122 0.000 1.137 417 T HN 0.431 nan 8.240 nan 0.000 0.511 418 N N 0.371 118.951 118.700 -0.199 0.000 2.402 418 N HA 0.070 4.809 4.740 -0.000 0.000 0.259 418 N C 0.623 176.153 175.510 0.034 0.000 1.167 418 N CA -0.009 52.908 53.050 -0.222 0.000 0.949 418 N CB 0.238 38.477 38.487 -0.414 0.000 1.212 418 N HN 0.848 nan 8.380 nan 0.000 0.493 419 H N 2.181 121.276 119.070 0.041 0.000 2.491 419 H HA 0.049 4.605 4.556 -0.000 0.000 0.290 419 H C 1.327 176.709 175.328 0.089 0.000 1.050 419 H CA 1.540 57.652 56.048 0.107 0.000 1.309 419 H CB 0.459 30.334 29.762 0.188 0.000 1.392 419 H HN 0.506 nan 8.280 nan 0.000 0.554 420 S N -0.139 115.589 115.700 0.046 0.000 2.383 420 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 420 S C 1.086 175.660 174.600 -0.044 0.000 1.030 420 S CA 1.546 59.744 58.200 -0.004 0.000 1.002 420 S CB -0.030 63.214 63.200 0.074 0.000 0.829 420 S HN 0.837 nan 8.310 nan 0.000 0.467 421 D N -2.008 118.377 120.400 -0.025 0.000 2.539 421 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 421 D C 0.987 177.275 176.300 -0.019 0.000 1.256 421 D CA 0.582 54.569 54.000 -0.021 0.000 0.810 421 D CB -0.392 40.414 40.800 0.009 0.000 1.090 421 D HN 0.323 nan 8.370 nan 0.000 0.519 422 G N 0.441 109.231 108.800 -0.016 0.000 2.162 422 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 422 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 422 G C 0.389 175.294 174.900 0.009 0.000 0.976 422 G CA 0.413 45.525 45.100 0.021 0.000 0.655 422 G HN 0.421 nan 8.290 nan 0.000 0.533 423 T N 1.280 115.823 114.554 -0.019 0.000 2.867 423 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 423 T C 0.906 175.569 174.700 -0.062 0.000 0.989 423 T CA 0.092 62.173 62.100 -0.032 0.000 1.159 423 T CB 1.814 70.649 68.868 -0.055 0.000 0.928 423 T HN 0.496 nan 8.240 nan 0.000 0.538 424 V N 6.226 126.122 119.914 -0.031 0.000 2.446 424 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 424 V C 1.360 177.403 176.094 -0.085 0.000 1.030 424 V CA 0.196 62.452 62.300 -0.074 0.000 1.033 424 V CB 0.196 31.971 31.823 -0.079 0.000 0.993 424 V HN 0.839 nan 8.190 nan 0.000 0.477 425 L N 4.002 125.153 121.223 -0.121 0.000 2.298 425 L HA 0.433 4.773 4.340 -0.000 0.000 0.209 425 L C 1.078 177.906 176.870 -0.070 0.000 1.084 425 L CA 0.798 55.573 54.840 -0.109 0.000 0.816 425 L CB 0.116 42.069 42.059 -0.176 0.000 0.967 425 L HN 0.788 nan 8.230 nan 0.000 0.460 426 G N -0.498 108.239 108.800 -0.106 0.000 2.732 426 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 426 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 426 G C -1.884 172.796 174.900 -0.367 0.000 1.448 426 G CA -0.278 44.716 45.100 -0.177 0.000 0.911 426 G HN -0.272 nan 8.290 nan 0.000 0.528 427 V N 2.668 122.212 119.914 -0.616 0.000 2.638 427 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 427 V C -1.100 174.522 176.094 -0.787 0.000 1.052 427 V CA -0.925 61.037 62.300 -0.563 0.000 0.885 427 V CB 1.887 33.504 31.823 -0.343 0.000 0.999 427 V HN 0.818 nan 8.190 nan 0.000 0.424 428 H N 5.242 124.278 119.070 -0.056 0.000 2.667 428 H HA 0.695 5.251 4.556 -0.000 0.000 0.353 428 H C -1.168 174.111 175.328 -0.081 0.000 1.072 428 H CA -0.532 55.490 56.048 -0.043 0.000 1.214 428 H CB 2.401 32.151 29.762 -0.021 0.000 1.600 428 H HN 0.433 nan 8.280 nan 0.000 0.527 429 L N 3.383 124.587 121.223 -0.031 0.000 2.401 429 L HA 0.440 4.779 4.340 -0.000 0.000 0.266 429 L C -0.926 175.773 176.870 -0.286 0.000 0.991 429 L CA -0.981 53.748 54.840 -0.186 0.000 0.818 429 L CB 2.720 44.720 42.059 -0.099 0.000 1.321 429 L HN 0.248 nan 8.230 nan 0.000 0.413 430 L N 2.206 123.109 121.223 -0.534 0.000 2.409 430 L HA 1.005 5.344 4.340 -0.000 0.000 0.272 430 L C -0.276 176.139 176.870 -0.757 0.000 0.980 430 L CA 0.337 54.890 54.840 -0.479 0.000 0.826 430 L CB 1.787 43.646 42.059 -0.334 0.000 1.268 430 L HN 0.741 nan 8.230 nan 0.000 0.407 431 G N 2.642 111.212 108.800 -0.383 0.000 2.361 431 G HA2 0.099 4.059 3.960 -0.000 0.000 0.305 431 G HA3 0.099 4.059 3.960 -0.000 0.000 0.305 431 G C -1.852 173.151 174.900 0.170 0.000 1.367 431 G CA -0.963 44.103 45.100 -0.057 0.000 0.951 431 G HN 0.557 nan 8.290 nan 0.000 0.615 432 D N 0.161 120.703 120.400 0.238 0.000 2.488 432 D HA 0.417 5.057 4.640 -0.000 0.000 0.238 432 D C 1.512 177.919 176.300 0.178 0.000 1.138 432 D CA 2.143 56.240 54.000 0.161 0.000 0.873 432 D CB 0.981 41.877 40.800 0.160 0.000 1.183 432 D HN 1.893 nan 8.370 nan 0.000 0.458 433 G N 1.547 110.415 108.800 0.114 0.000 2.217 433 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 433 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 433 G C 1.252 176.214 174.900 0.102 0.000 0.990 433 G CA 0.839 46.001 45.100 0.104 0.000 0.627 433 G HN 0.715 nan 8.290 nan 0.000 0.522 434 A N 1.408 124.288 122.820 0.100 0.000 1.917 434 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 434 A C 0.618 178.190 177.584 -0.020 0.000 1.182 434 A CA 2.738 54.803 52.037 0.047 0.000 0.633 434 A CB -1.198 17.761 19.000 -0.069 0.000 0.819 434 A HN 0.488 nan 8.150 nan 0.000 0.448 435 P HA -0.099 nan 4.420 nan 0.000 0.220 435 P C 1.198 178.512 177.300 0.024 0.000 1.148 435 P CA 1.036 64.084 63.100 -0.087 0.000 0.803 435 P CB 0.034 31.604 31.700 -0.217 0.000 0.782 436 E N -0.480 119.752 120.200 0.054 0.000 2.076 436 E HA -0.032 4.317 4.350 -0.000 0.000 0.190 436 E C 2.139 178.770 176.600 0.052 0.000 0.979 436 E CA 0.804 57.241 56.400 0.061 0.000 0.807 436 E CB -0.701 29.038 29.700 0.064 0.000 0.761 436 E HN 0.314 nan 8.360 nan 0.000 0.454 437 I N 0.808 121.414 120.570 0.061 0.000 2.226 437 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 437 I C 2.430 178.586 176.117 0.065 0.000 1.100 437 I CA 0.733 62.076 61.300 0.072 0.000 1.374 437 I CB -0.157 37.910 38.000 0.111 0.000 1.057 437 I HN 0.024 nan 8.210 nan 0.000 0.413 438 I N 0.610 121.208 120.570 0.047 0.000 2.676 438 I HA -0.250 3.920 4.170 -0.000 0.000 0.259 438 I C 2.384 178.520 176.117 0.032 0.000 1.194 438 I CA 1.158 62.477 61.300 0.032 0.000 1.473 438 I CB -0.272 37.730 38.000 0.002 0.000 1.096 438 I HN 0.194 nan 8.210 nan 0.000 0.443 439 Q N 1.188 121.008 119.800 0.033 0.000 2.030 439 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 439 Q C 2.175 178.191 176.000 0.026 0.000 0.986 439 Q CA 2.539 58.358 55.803 0.027 0.000 0.843 439 Q CB -0.555 28.199 28.738 0.027 0.000 0.904 439 Q HN 0.526 nan 8.270 nan 0.000 0.420 440 A N -0.711 122.126 122.820 0.030 0.000 2.066 440 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 440 A C 2.195 179.806 177.584 0.044 0.000 1.157 440 A CA 1.110 53.160 52.037 0.023 0.000 0.670 440 A CB -0.461 18.545 19.000 0.009 0.000 0.804 440 A HN 0.269 nan 8.150 nan 0.000 0.453 441 V N 0.066 120.030 119.914 0.083 0.000 2.332 441 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 441 V C 2.831 178.978 176.094 0.089 0.000 1.055 441 V CA 1.902 64.290 62.300 0.145 0.000 1.038 441 V CB -1.497 30.402 31.823 0.127 0.000 0.651 441 V HN 0.586 nan 8.190 nan 0.000 0.450 442 G N 0.152 108.977 108.800 0.042 0.000 2.469 442 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.219 442 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.219 442 G C 1.637 176.549 174.900 0.021 0.000 1.150 442 G CA 1.447 46.560 45.100 0.022 0.000 0.763 442 G HN 0.418 nan 8.290 nan 0.000 0.561 443 V N 0.517 120.441 119.914 0.016 0.000 2.295 443 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 443 V C 3.055 179.152 176.094 0.005 0.000 1.049 443 V CA 1.713 64.015 62.300 0.003 0.000 1.024 443 V CB -0.990 30.828 31.823 -0.008 0.000 0.648 443 V HN 0.507 nan 8.190 nan 0.000 0.447 444 C N -0.201 119.109 119.300 0.016 0.000 2.391 444 C HA -0.194 4.265 4.460 -0.000 0.000 0.276 444 C C 2.588 177.614 174.990 0.059 0.000 1.217 444 C CA 0.960 59.989 59.018 0.018 0.000 1.766 444 C CB -1.224 26.563 27.740 0.080 0.000 2.046 444 C HN 0.487 nan 8.230 nan 0.000 0.475 445 L N 0.480 121.747 121.223 0.073 0.000 2.291 445 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 445 L C 2.381 179.269 176.870 0.030 0.000 1.120 445 L CA 1.576 56.450 54.840 0.056 0.000 0.799 445 L CB -0.690 41.391 42.059 0.036 0.000 0.925 445 L HN 0.334 nan 8.230 nan 0.000 0.446 446 R N -0.949 119.563 120.500 0.019 0.000 2.320 446 R HA 0.149 4.489 4.340 -0.000 0.000 0.211 446 R C 0.718 177.021 176.300 0.006 0.000 0.931 446 R CA 0.233 56.339 56.100 0.009 0.000 1.071 446 R CB 0.023 30.324 30.300 0.001 0.000 1.025 446 R HN 0.296 nan 8.270 nan 0.000 0.495 447 L N 0.479 121.706 121.223 0.007 0.000 3.122 447 L HA 0.198 4.537 4.340 -0.000 0.000 0.274 447 L C -0.259 176.614 176.870 0.006 0.000 1.222 447 L CA -0.336 54.503 54.840 -0.002 0.000 1.028 447 L CB 0.235 42.282 42.059 -0.020 0.000 1.386 447 L HN 0.138 nan 8.230 nan 0.000 0.578 448 N N 1.974 120.686 118.700 0.020 0.000 2.699 448 N HA -0.187 4.553 4.740 -0.000 0.000 0.256 448 N C 0.364 175.895 175.510 0.034 0.000 0.993 448 N CA 0.876 53.943 53.050 0.028 0.000 0.759 448 N CB -0.434 38.067 38.487 0.024 0.000 0.906 448 N HN 0.429 nan 8.380 nan 0.000 0.541 449 A N 0.720 123.572 122.820 0.054 0.000 2.462 449 A HA 0.216 4.536 4.320 -0.000 0.000 0.243 449 A C 0.816 178.470 177.584 0.117 0.000 1.076 449 A CA 0.287 52.374 52.037 0.083 0.000 0.773 449 A CB 0.708 19.792 19.000 0.141 0.000 1.010 449 A HN 0.268 nan 8.150 nan 0.000 0.493 450 K N 1.647 122.110 120.400 0.105 0.000 2.139 450 K HA 0.315 4.635 4.320 -0.000 0.000 0.243 450 K C 0.849 177.532 176.600 0.139 0.000 0.983 450 K CA -0.820 55.518 56.287 0.085 0.000 0.890 450 K CB 1.451 33.980 32.500 0.049 0.000 1.090 450 K HN 0.555 nan 8.250 nan 0.000 0.445 451 I N 1.967 122.556 120.570 0.032 0.000 2.300 451 I HA -0.351 3.819 4.170 -0.000 0.000 0.252 451 I C 2.055 178.210 176.117 0.063 0.000 1.119 451 I CA 2.029 63.293 61.300 -0.061 0.000 1.384 451 I CB -0.183 37.593 38.000 -0.372 0.000 1.062 451 I HN 0.749 nan 8.210 nan 0.000 0.426 452 S N -0.832 114.911 115.700 0.072 0.000 2.428 452 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 452 S C 1.737 176.415 174.600 0.130 0.000 1.014 452 S CA 0.962 59.231 58.200 0.116 0.000 0.957 452 S CB -0.607 62.641 63.200 0.080 0.000 0.784 452 S HN 0.497 nan 8.310 nan 0.000 0.499 453 D N 0.915 121.371 120.400 0.094 0.000 2.144 453 D HA 0.033 4.672 4.640 -0.000 0.000 0.200 453 D C 1.442 177.716 176.300 -0.044 0.000 0.978 453 D CA 0.815 54.821 54.000 0.009 0.000 0.833 453 D CB -0.362 40.413 40.800 -0.041 0.000 0.961 453 D HN 0.422 nan 8.370 nan 0.000 0.470 454 F N 0.162 120.106 119.950 -0.011 0.000 2.075 454 F HA -0.196 4.330 4.527 -0.000 0.000 0.297 454 F C 2.428 178.229 175.800 0.001 0.000 1.113 454 F CA 1.087 59.078 58.000 -0.016 0.000 1.218 454 F CB -0.537 38.440 39.000 -0.039 0.000 0.984 454 F HN -0.022 nan 8.300 nan 0.000 0.472 455 Y N 0.697 121.056 120.300 0.098 0.000 2.314 455 Y HA -0.121 4.428 4.550 -0.000 0.000 0.293 455 Y C 1.860 177.769 175.900 0.016 0.000 1.129 455 Y CA 1.165 59.290 58.100 0.043 0.000 1.201 455 Y CB -0.313 38.154 38.460 0.012 0.000 0.999 455 Y HN -0.065 nan 8.280 nan 0.000 0.541 456 N N -0.343 118.345 118.700 -0.019 0.000 2.467 456 N HA -0.013 4.726 4.740 -0.000 0.000 0.184 456 N C -0.001 175.429 175.510 -0.133 0.000 1.106 456 N CA 0.630 53.623 53.050 -0.095 0.000 0.892 456 N CB -0.188 38.305 38.487 0.009 0.000 0.969 456 N HN 0.129 nan 8.380 nan 0.000 0.454 457 T N 1.383 115.857 114.554 -0.133 0.000 2.907 457 T HA 0.301 4.650 4.350 -0.000 0.000 0.298 457 T C 0.863 175.480 174.700 -0.139 0.000 1.017 457 T CA -0.331 61.691 62.100 -0.131 0.000 1.118 457 T CB 1.133 69.912 68.868 -0.147 0.000 0.948 457 T HN -0.031 nan 8.240 nan 0.000 0.531 458 I N 2.670 123.173 120.570 -0.111 0.000 2.471 458 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 458 I C 1.422 177.496 176.117 -0.073 0.000 1.079 458 I CA -0.205 61.035 61.300 -0.100 0.000 1.398 458 I CB 0.466 38.418 38.000 -0.080 0.000 1.403 458 I HN 0.655 nan 8.210 nan 0.000 0.530 459 G N 5.514 114.273 108.800 -0.068 0.000 2.569 459 G HA2 0.388 4.348 3.960 -0.000 0.000 0.249 459 G HA3 0.388 4.348 3.960 -0.000 0.000 0.249 459 G C -0.423 174.478 174.900 0.002 0.000 1.216 459 G CA -0.390 44.695 45.100 -0.026 0.000 0.845 459 G HN 0.394 nan 8.290 nan 0.000 0.568 460 V N 1.630 121.558 119.914 0.022 0.000 2.370 460 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 460 V C -0.324 175.815 176.094 0.076 0.000 1.029 460 V CA -0.572 61.747 62.300 0.032 0.000 0.870 460 V CB 1.038 32.864 31.823 0.006 0.000 0.984 460 V HN 0.886 nan 8.190 nan 0.000 0.451 461 H N 5.875 124.925 119.070 -0.032 0.000 2.600 461 H HA 0.775 5.330 4.556 -0.001 0.000 0.357 461 H C -2.606 172.705 175.328 -0.029 0.000 1.106 461 H CA -1.734 54.294 56.048 -0.033 0.000 1.193 461 H CB 2.162 31.904 29.762 -0.034 0.000 1.594 461 H HN 0.548 nan 8.280 nan 0.000 0.526 462 P HA 0.342 nan 4.420 nan 0.000 0.301 462 P C -1.285 175.892 177.300 -0.205 0.000 1.338 462 P CA -0.670 62.074 63.100 -0.593 0.000 0.834 462 P CB 1.619 32.886 31.700 -0.722 0.000 0.967 463 T N -2.212 112.286 114.554 -0.093 0.000 2.883 463 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 463 T C 0.832 175.469 174.700 -0.105 0.000 1.117 463 T CA -0.565 61.484 62.100 -0.085 0.000 1.006 463 T CB 1.213 70.050 68.868 -0.051 0.000 1.191 463 T HN 0.012 nan 8.240 nan 0.000 0.508 464 S N 0.385 115.960 115.700 -0.209 0.000 2.371 464 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 464 S C 2.540 176.985 174.600 -0.260 0.000 1.029 464 S CA 1.051 58.979 58.200 -0.453 0.000 0.978 464 S CB -0.931 61.649 63.200 -1.032 0.000 0.833 464 S HN 0.932 nan 8.310 nan 0.000 0.466 465 A N 2.425 125.180 122.820 -0.108 0.000 1.940 465 A HA -0.285 4.034 4.320 -0.000 0.000 0.221 465 A C 2.007 179.626 177.584 0.059 0.000 1.190 465 A CA 2.083 54.133 52.037 0.022 0.000 0.647 465 A CB -0.898 18.124 19.000 0.036 0.000 0.821 465 A HN 0.800 nan 8.150 nan 0.000 0.457 466 E N -0.759 119.465 120.200 0.040 0.000 2.267 466 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 466 E C 1.332 177.986 176.600 0.090 0.000 0.998 466 E CA 1.110 57.547 56.400 0.062 0.000 0.830 466 E CB -0.342 29.395 29.700 0.063 0.000 0.751 466 E HN 0.537 nan 8.360 nan 0.000 0.491 467 E N 1.184 121.451 120.200 0.111 0.000 2.187 467 E HA -0.176 4.173 4.350 -0.000 0.000 0.199 467 E C 2.148 178.845 176.600 0.162 0.000 1.004 467 E CA 0.925 57.428 56.400 0.171 0.000 0.813 467 E CB -0.261 29.595 29.700 0.260 0.000 0.736 467 E HN 0.490 nan 8.360 nan 0.000 0.468 468 L N -0.552 120.763 121.223 0.153 0.000 2.275 468 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 468 L C 1.835 178.829 176.870 0.205 0.000 1.119 468 L CA 0.543 55.467 54.840 0.140 0.000 0.790 468 L CB -0.047 42.117 42.059 0.176 0.000 0.919 468 L HN 0.120 nan 8.230 nan 0.000 0.443 469 C N -1.457 117.952 119.300 0.181 0.000 2.780 469 C HA 0.171 4.631 4.460 -0.000 0.000 0.287 469 C C 1.859 176.891 174.990 0.069 0.000 1.288 469 C CA -0.159 58.937 59.018 0.130 0.000 1.713 469 C CB -0.651 27.113 27.740 0.040 0.000 1.955 469 C HN 0.305 nan 8.230 nan 0.000 0.613 470 S N 0.353 116.153 115.700 0.168 0.000 2.749 470 S HA 0.346 4.815 4.470 -0.000 0.000 0.246 470 S C 0.174 174.996 174.600 0.369 0.000 1.023 470 S CA -0.048 58.300 58.200 0.246 0.000 1.012 470 S CB -0.007 63.282 63.200 0.148 0.000 0.942 470 S HN 0.532 nan 8.310 nan 0.000 0.531 471 M N 1.199 120.993 119.600 0.324 0.000 2.149 471 M HA 0.460 4.940 4.480 -0.000 0.000 0.342 471 M C 0.926 177.232 176.300 0.011 0.000 1.068 471 M CA -0.283 55.124 55.300 0.180 0.000 0.991 471 M CB 1.958 34.640 32.600 0.136 0.000 1.596 471 M HN 0.024 nan 8.290 nan 0.000 0.439 472 R N 0.732 121.187 120.500 -0.074 0.000 2.342 472 R HA 0.227 4.566 4.340 -0.000 0.000 0.204 472 R C -0.443 175.915 176.300 0.097 0.000 0.882 472 R CA 0.677 56.577 56.100 -0.335 0.000 1.041 472 R CB 0.989 30.940 30.300 -0.582 0.000 1.188 472 R HN 0.634 nan 8.270 nan 0.000 0.598 473 T N 3.019 117.682 114.554 0.181 0.000 2.840 473 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 473 T C -2.729 171.834 174.700 -0.229 0.000 0.991 473 T CA -1.374 60.751 62.100 0.041 0.000 0.964 473 T CB 2.218 71.082 68.868 -0.008 0.000 0.954 473 T HN -0.025 nan 8.240 nan 0.000 0.438 474 P HA 0.168 nan 4.420 nan 0.000 0.267 474 P C 0.484 177.389 177.300 -0.657 0.000 1.200 474 P CA 0.032 62.421 63.100 -1.185 0.000 0.772 474 P CB 0.558 31.427 31.700 -1.385 0.000 0.855 475 S N 0.954 116.282 115.700 -0.621 0.000 2.425 475 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 475 S C 0.300 174.764 174.600 -0.227 0.000 1.024 475 S CA 0.931 58.941 58.200 -0.316 0.000 0.951 475 S CB -0.502 62.571 63.200 -0.213 0.000 0.796 475 S HN 0.697 nan 8.310 nan 0.000 0.498 476 Y N -2.627 117.371 120.300 -0.502 0.000 2.930 476 Y HA 0.673 5.222 4.550 -0.000 0.000 0.336 476 Y C -1.646 173.794 175.900 -0.767 0.000 1.416 476 Y CA -2.089 55.752 58.100 -0.432 0.000 1.091 476 Y CB 0.613 38.928 38.460 -0.241 0.000 1.631 476 Y HN -0.073 nan 8.280 nan 0.000 0.436 477 Y N -1.175 119.134 120.300 0.014 0.000 2.625 477 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 477 Y C -1.706 174.098 175.900 -0.161 0.000 1.123 477 Y CA -1.487 56.570 58.100 -0.070 0.000 1.046 477 Y CB 2.177 40.570 38.460 -0.111 0.000 1.299 477 Y HN 0.553 nan 8.280 nan 0.000 0.464 478 Y N 0.682 121.131 120.300 0.248 0.000 2.326 478 Y HA 0.603 5.153 4.550 -0.000 0.000 0.331 478 Y C -0.795 175.196 175.900 0.153 0.000 0.962 478 Y CA -1.145 57.060 58.100 0.176 0.000 1.167 478 Y CB 1.709 40.256 38.460 0.146 0.000 1.148 478 Y HN 0.196 nan 8.280 nan 0.000 0.463 479 V N 4.084 124.128 119.914 0.216 0.000 2.370 479 V HA 0.246 4.365 4.120 -0.000 0.000 0.283 479 V C 0.004 176.182 176.094 0.139 0.000 1.023 479 V CA -1.623 60.767 62.300 0.151 0.000 0.857 479 V CB 1.191 33.057 31.823 0.071 0.000 0.985 479 V HN 0.827 nan 8.190 nan 0.000 0.443 480 K N 3.666 124.146 120.400 0.135 0.000 3.016 480 K HA -0.255 4.065 4.320 -0.000 0.000 0.262 480 K C 1.104 177.775 176.600 0.119 0.000 1.043 480 K CA 0.722 57.073 56.287 0.105 0.000 0.761 480 K CB -1.521 31.021 32.500 0.071 0.000 1.230 480 K HN 1.567 nan 8.250 nan 0.000 0.485 481 G N 0.069 108.974 108.800 0.175 0.000 2.176 481 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.253 481 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.253 481 G C -0.230 174.823 174.900 0.255 0.000 0.979 481 G CA 0.550 45.764 45.100 0.190 0.000 0.641 481 G HN 0.665 nan 8.290 nan 0.000 0.530 482 E N 0.045 120.374 120.200 0.215 0.000 2.179 482 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 482 E C -0.140 176.494 176.600 0.057 0.000 0.945 482 E CA -1.128 55.361 56.400 0.149 0.000 0.792 482 E CB 1.714 31.453 29.700 0.067 0.000 1.125 482 E HN 0.202 nan 8.360 nan 0.000 0.397 483 K N 4.492 124.836 120.400 -0.094 0.000 2.297 483 K HA 0.271 4.591 4.320 -0.000 0.000 0.286 483 K C -0.470 175.986 176.600 -0.240 0.000 1.053 483 K CA -0.204 55.812 56.287 -0.452 0.000 0.940 483 K CB 0.520 32.714 32.500 -0.511 0.000 1.019 483 K HN 0.746 nan 8.250 nan 0.000 0.475 484 M N 1.348 120.835 119.600 -0.188 0.000 2.520 484 M HA 0.271 4.751 4.480 -0.000 0.000 0.280 484 M C -0.189 176.131 176.300 0.033 0.000 1.232 484 M CA -0.820 54.437 55.300 -0.072 0.000 0.892 484 M CB 1.897 34.477 32.600 -0.034 0.000 1.728 484 M HN 0.524 nan 8.290 nan 0.000 0.475 485 E N 1.252 121.473 120.200 0.034 0.000 2.112 485 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 485 E C -0.312 176.411 176.600 0.204 0.000 0.979 485 E CA 1.169 57.631 56.400 0.103 0.000 0.814 485 E CB 0.554 30.275 29.700 0.036 0.000 0.762 485 E HN 0.595 nan 8.360 nan 0.000 0.460 486 K N 0.123 120.582 120.400 0.098 0.000 2.328 486 K HA 0.290 4.610 4.320 -0.000 0.000 0.246 486 K C -0.907 175.589 176.600 -0.174 0.000 0.955 486 K CA -0.812 55.486 56.287 0.017 0.000 0.817 486 K CB 1.931 34.430 32.500 -0.003 0.000 1.208 486 K HN -0.123 nan 8.250 nan 0.000 0.432 487 L N 1.898 122.882 121.223 -0.397 0.000 2.464 487 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 487 L C -1.728 175.010 176.870 -0.220 0.000 1.199 487 L CA -0.012 54.526 54.840 -0.503 0.000 0.818 487 L CB -0.068 41.631 42.059 -0.600 0.000 1.102 487 L HN 0.759 nan 8.230 nan 0.000 0.473 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 488 P CB 0.000 31.668 31.700 -0.054 0.000 0.726