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 1piw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYPEKFEGI AIQSHEDWKN PKKTKYDPKP FYDHDIDIKI EACGVCGSDI DATA SEQUENCE HCAAGHWGNM KMPLVVGHEI VGKVVKLGPK SNSGLKVGQR VGVGAQVFSC DATA SEQUENCE LECDRCKNDN EPYCTKFVTT YSQPYEDGYV SQGGYANYVR VHEHFVVPIP DATA SEQUENCE ENIPSHLAAP LLCGGLTVYS PLVRNGCGPG KKVGIVGLGG IGSMGTLISK DATA SEQUENCE AMGAETYVIS RSSRKREDAM KMGADHYIAT LEEGDWGEKY FDTFDLIVVC DATA SEQUENCE ASSLTDIDFN IMPKAMKVGG RIVSISIPEQ HEMLSLKPYG LKAVSISYSA DATA SEQUENCE LGSIKELNQL LKLVSEKDIK IWVETLPVGE AGVHEAFERM EKGDVRYRFT DATA SEQUENCE LVGYDKEFSD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 S N -1.234 114.481 115.700 0.026 0.000 2.578 2 S HA 0.292 4.762 4.470 -0.000 0.000 0.272 2 S C -0.500 174.118 174.600 0.030 0.000 1.145 2 S CA -0.062 58.185 58.200 0.079 0.000 0.835 2 S CB 1.037 64.290 63.200 0.089 0.000 1.104 2 S HN 0.614 nan 8.310 nan 0.000 0.458 3 Y N 3.328 123.622 120.300 -0.010 0.000 2.412 3 Y HA -0.328 4.222 4.550 -0.000 0.000 0.240 3 Y C -0.916 174.883 175.900 -0.167 0.000 1.373 3 Y CA 3.279 61.233 58.100 -0.243 0.000 0.990 3 Y CB -1.501 36.703 38.460 -0.426 0.000 0.781 3 Y HN 0.575 nan 8.280 nan 0.000 0.537 4 P HA -0.139 nan 4.420 nan 0.000 0.215 4 P C 1.011 177.971 177.300 -0.568 0.000 1.157 4 P CA 2.209 64.722 63.100 -0.978 0.000 0.859 4 P CB -0.127 31.259 31.700 -0.523 0.000 0.786 5 E N 1.335 121.327 120.200 -0.347 0.000 2.047 5 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 5 E C 1.095 177.531 176.600 -0.273 0.000 0.987 5 E CA 1.257 57.508 56.400 -0.249 0.000 0.799 5 E CB -0.362 29.251 29.700 -0.146 0.000 0.752 5 E HN 0.557 nan 8.360 nan 0.000 0.449 6 K N -0.973 119.272 120.400 -0.257 0.000 2.610 6 K HA 0.313 4.633 4.320 -0.000 0.000 0.267 6 K C -0.893 175.635 176.600 -0.121 0.000 0.943 6 K CA -0.565 55.550 56.287 -0.286 0.000 0.862 6 K CB 0.435 32.837 32.500 -0.163 0.000 1.376 6 K HN -0.133 nan 8.250 nan 0.000 0.412 7 F N 0.878 120.612 119.950 -0.359 0.000 2.234 7 F HA 0.418 4.945 4.527 -0.000 0.000 0.292 7 F C 0.520 176.032 175.800 -0.480 0.000 1.187 7 F CA -0.631 57.138 58.000 -0.385 0.000 1.128 7 F CB 0.953 39.682 39.000 -0.452 0.000 1.507 7 F HN 0.680 nan 8.300 nan 0.000 0.512 8 E N -0.636 119.567 120.200 0.004 0.000 2.378 8 E HA 0.502 4.852 4.350 -0.000 0.000 0.283 8 E C -1.323 175.626 176.600 0.581 0.000 0.979 8 E CA -0.448 56.071 56.400 0.197 0.000 0.795 8 E CB 2.159 32.027 29.700 0.279 0.000 1.221 8 E HN 0.745 nan 8.360 nan 0.000 0.428 9 G N 2.023 111.217 108.800 0.657 0.000 2.911 9 G HA2 0.415 4.375 3.960 -0.000 0.000 0.299 9 G HA3 0.415 4.375 3.960 -0.000 0.000 0.299 9 G C -0.556 174.616 174.900 0.453 0.000 1.283 9 G CA -0.599 44.947 45.100 0.744 0.000 0.805 9 G HN 0.390 nan 8.290 nan 0.000 0.548 10 I N 1.968 122.775 120.570 0.395 0.000 3.712 10 I HA 0.327 4.497 4.170 -0.000 0.000 0.342 10 I C 1.533 177.772 176.117 0.204 0.000 1.487 10 I CA -0.851 60.567 61.300 0.197 0.000 1.179 10 I CB -0.804 37.250 38.000 0.090 0.000 1.403 10 I HN 0.515 nan 8.210 nan 0.000 0.444 11 A N 1.982 124.942 122.820 0.234 0.000 2.639 11 A HA 0.084 4.404 4.320 -0.000 0.000 0.229 11 A C 0.667 178.327 177.584 0.127 0.000 1.062 11 A CA 0.374 52.516 52.037 0.176 0.000 0.761 11 A CB 0.299 19.397 19.000 0.164 0.000 0.988 11 A HN 0.300 nan 8.150 nan 0.000 0.510 12 I N 0.801 121.438 120.570 0.111 0.000 2.713 12 I HA 0.162 4.332 4.170 -0.000 0.000 0.300 12 I C 0.913 177.055 176.117 0.041 0.000 1.009 12 I CA 0.154 61.515 61.300 0.103 0.000 1.305 12 I CB 1.292 39.352 38.000 0.100 0.000 1.430 12 I HN 0.771 nan 8.210 nan 0.000 0.546 13 Q N 1.889 121.707 119.800 0.029 0.000 2.342 13 Q HA 0.150 4.490 4.340 -0.000 0.000 0.261 13 Q C -0.052 175.935 176.000 -0.022 0.000 0.841 13 Q CA 0.319 56.126 55.803 0.006 0.000 0.969 13 Q CB 1.022 29.770 28.738 0.017 0.000 1.136 13 Q HN 0.787 nan 8.270 nan 0.000 0.528 14 S N -0.964 114.722 115.700 -0.023 0.000 2.542 14 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 14 S C 0.147 174.752 174.600 0.008 0.000 1.148 14 S CA -0.670 57.509 58.200 -0.034 0.000 0.886 14 S CB 0.613 63.833 63.200 0.034 0.000 1.109 14 S HN 0.088 nan 8.310 nan 0.000 0.458 15 H N 1.320 120.458 119.070 0.114 0.000 2.518 15 H HA -0.050 4.506 4.556 -0.000 0.000 0.292 15 H C 1.195 176.660 175.328 0.227 0.000 1.068 15 H CA 2.054 58.173 56.048 0.119 0.000 1.275 15 H CB 0.143 29.924 29.762 0.032 0.000 1.375 15 H HN 0.695 nan 8.280 nan 0.000 0.563 16 E N 0.422 120.788 120.200 0.277 0.000 2.014 16 E HA -0.092 4.257 4.350 -0.000 0.000 0.190 16 E C 1.595 178.324 176.600 0.215 0.000 0.980 16 E CA 0.885 57.434 56.400 0.248 0.000 0.807 16 E CB -0.163 29.623 29.700 0.144 0.000 0.770 16 E HN 0.212 nan 8.360 nan 0.000 0.451 17 D N 0.690 121.161 120.400 0.118 0.000 2.332 17 D HA -0.100 4.540 4.640 -0.000 0.000 0.244 17 D C 0.970 177.277 176.300 0.011 0.000 1.136 17 D CA -0.056 53.956 54.000 0.020 0.000 0.884 17 D CB -0.295 40.513 40.800 0.014 0.000 0.906 17 D HN 0.383 nan 8.370 nan 0.000 0.520 18 W N 0.641 121.981 121.300 0.067 0.000 2.361 18 W HA -0.194 4.466 4.660 -0.000 0.000 0.270 18 W C 0.326 176.991 176.519 0.244 0.000 1.210 18 W CA 0.437 57.848 57.345 0.109 0.000 1.174 18 W CB -0.583 28.904 29.460 0.044 0.000 1.131 18 W HN 0.096 nan 8.180 nan 0.000 0.575 19 K N 0.724 120.690 120.400 -0.725 0.000 2.417 19 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 19 K C -0.167 176.346 176.600 -0.146 0.000 1.023 19 K CA 0.298 56.205 56.287 -0.634 0.000 1.122 19 K CB -0.209 31.797 32.500 -0.823 0.000 0.850 19 K HN 0.227 nan 8.250 nan 0.000 0.521 20 N N 1.511 120.150 118.700 -0.101 0.000 2.733 20 N HA 0.150 4.890 4.740 -0.000 0.000 0.271 20 N C -2.938 172.541 175.510 -0.051 0.000 1.720 20 N CA -1.336 51.664 53.050 -0.082 0.000 0.803 20 N CB 1.391 39.818 38.487 -0.101 0.000 1.208 20 N HN -0.128 nan 8.380 nan 0.000 0.498 21 P HA 0.001 nan 4.420 nan 0.000 0.265 21 P C -0.652 176.633 177.300 -0.025 0.000 1.222 21 P CA 0.242 63.339 63.100 -0.005 0.000 0.767 21 P CB 0.501 32.185 31.700 -0.027 0.000 0.801 22 K N 3.240 123.642 120.400 0.003 0.000 2.172 22 K HA 0.210 4.530 4.320 -0.000 0.000 0.276 22 K C 0.302 176.917 176.600 0.025 0.000 1.013 22 K CA -0.869 55.415 56.287 -0.006 0.000 0.913 22 K CB 1.320 33.818 32.500 -0.003 0.000 1.055 22 K HN 0.342 nan 8.250 nan 0.000 0.461 23 K N 1.842 122.242 120.400 -0.000 0.000 2.472 23 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 23 K C -0.885 175.757 176.600 0.070 0.000 1.028 23 K CA 0.745 57.044 56.287 0.020 0.000 1.045 23 K CB 0.285 32.749 32.500 -0.060 0.000 0.902 23 K HN 0.491 nan 8.250 nan 0.000 0.478 24 T N 4.479 119.125 114.554 0.152 0.000 2.933 24 T HA 0.277 4.627 4.350 -0.000 0.000 0.305 24 T C -1.138 173.716 174.700 0.257 0.000 1.092 24 T CA -0.931 61.278 62.100 0.181 0.000 1.008 24 T CB 1.483 70.465 68.868 0.190 0.000 1.102 24 T HN 0.476 nan 8.240 nan 0.000 0.469 25 K N 1.656 122.164 120.400 0.180 0.000 2.110 25 K HA 0.655 4.975 4.320 -0.000 0.000 0.263 25 K C -1.236 175.466 176.600 0.169 0.000 0.975 25 K CA -0.757 55.595 56.287 0.108 0.000 0.895 25 K CB 1.072 33.608 32.500 0.060 0.000 1.060 25 K HN 0.731 nan 8.250 nan 0.000 0.448 26 Y N -1.720 118.669 120.300 0.149 0.000 2.571 26 Y HA 0.309 4.859 4.550 -0.000 0.000 0.341 26 Y C -0.951 174.979 175.900 0.049 0.000 1.076 26 Y CA -1.602 56.560 58.100 0.104 0.000 1.029 26 Y CB 0.702 39.242 38.460 0.134 0.000 1.308 26 Y HN 0.364 nan 8.280 nan 0.000 0.461 27 D N 4.179 124.697 120.400 0.196 0.000 2.417 27 D HA 0.247 4.887 4.640 -0.000 0.000 0.250 27 D C -2.358 174.034 176.300 0.153 0.000 1.166 27 D CA -1.022 53.016 54.000 0.063 0.000 0.881 27 D CB 1.144 41.997 40.800 0.089 0.000 1.164 27 D HN 0.383 nan 8.370 nan 0.000 0.467 28 P HA 0.065 nan 4.420 nan 0.000 0.272 28 P C -0.121 176.864 177.300 -0.525 0.000 1.240 28 P CA -0.461 62.348 63.100 -0.484 0.000 0.791 28 P CB 0.587 31.599 31.700 -1.146 0.000 0.978 29 K N 1.692 121.500 120.400 -0.985 0.000 2.187 29 K HA 0.291 4.611 4.320 -0.000 0.000 0.247 29 K C -2.356 173.891 176.600 -0.589 0.000 1.019 29 K CA -1.345 54.105 56.287 -1.395 0.000 0.893 29 K CB -1.003 30.683 32.500 -1.357 0.000 1.025 29 K HN 0.213 nan 8.250 nan 0.000 0.500 30 P HA -0.080 nan 4.420 nan 0.000 0.267 30 P C -1.238 175.859 177.300 -0.338 0.000 1.200 30 P CA 0.071 62.919 63.100 -0.421 0.000 0.772 30 P CB 0.182 31.517 31.700 -0.608 0.000 0.855 31 F N 3.892 123.584 119.950 -0.431 0.000 2.309 31 F HA 0.337 4.864 4.527 -0.000 0.000 0.366 31 F C -0.469 175.172 175.800 -0.265 0.000 1.104 31 F CA -0.730 57.118 58.000 -0.254 0.000 1.179 31 F CB -0.453 38.442 39.000 -0.176 0.000 1.437 31 F HN 0.209 nan 8.300 nan 0.000 0.528 32 Y N 3.145 123.158 120.300 -0.478 0.000 2.330 32 Y HA 0.071 4.621 4.550 -0.000 0.000 0.341 32 Y C 1.718 177.283 175.900 -0.559 0.000 1.278 32 Y CA -0.263 57.598 58.100 -0.399 0.000 1.453 32 Y CB 0.391 38.700 38.460 -0.251 0.000 1.342 32 Y HN 0.461 nan 8.280 nan 0.000 0.590 33 D N -0.707 119.578 120.400 -0.192 0.000 2.191 33 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 33 D C 1.217 177.222 176.300 -0.491 0.000 1.003 33 D CA 1.974 55.775 54.000 -0.331 0.000 0.867 33 D CB -0.158 40.456 40.800 -0.309 0.000 0.926 33 D HN 0.601 nan 8.370 nan 0.000 0.450 34 H N -0.056 118.860 119.070 -0.258 0.000 2.549 34 H HA 0.154 4.710 4.556 -0.000 0.000 0.279 34 H C 0.003 175.062 175.328 -0.448 0.000 1.018 34 H CA -0.121 55.718 56.048 -0.349 0.000 1.175 34 H CB 0.412 29.907 29.762 -0.446 0.000 1.485 34 H HN 0.121 nan 8.280 nan 0.000 0.543 35 D N 0.754 120.915 120.400 -0.399 0.000 2.398 35 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 35 D C 0.636 176.908 176.300 -0.047 0.000 1.227 35 D CA 0.028 53.865 54.000 -0.272 0.000 0.980 35 D CB 1.820 42.406 40.800 -0.357 0.000 1.106 35 D HN 0.067 nan 8.370 nan 0.000 0.493 36 I N -0.156 120.596 120.570 0.303 0.000 2.894 36 I HA 0.156 4.326 4.170 -0.000 0.000 0.302 36 I C -1.147 175.250 176.117 0.467 0.000 1.188 36 I CA -0.819 60.745 61.300 0.440 0.000 1.014 36 I CB 2.416 40.569 38.000 0.256 0.000 1.242 36 I HN 0.064 nan 8.210 nan 0.000 0.430 37 D N 5.184 125.793 120.400 0.347 0.000 2.308 37 D HA 0.615 5.255 4.640 -0.000 0.000 0.242 37 D C -0.864 175.545 176.300 0.182 0.000 1.059 37 D CA -0.079 54.086 54.000 0.275 0.000 0.830 37 D CB 1.914 42.852 40.800 0.230 0.000 1.161 37 D HN 0.212 nan 8.370 nan 0.000 0.494 38 I N 1.832 122.504 120.570 0.170 0.000 2.418 38 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 38 I C -0.037 176.019 176.117 -0.103 0.000 1.008 38 I CA -0.971 60.353 61.300 0.040 0.000 1.104 38 I CB 1.752 39.765 38.000 0.022 0.000 1.264 38 I HN 0.137 nan 8.210 nan 0.000 0.438 39 K N 8.188 128.422 120.400 -0.276 0.000 2.171 39 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 39 K C -0.096 176.150 176.600 -0.589 0.000 1.110 39 K CA -0.445 55.392 56.287 -0.750 0.000 0.952 39 K CB 0.169 32.240 32.500 -0.715 0.000 1.309 39 K HN 0.555 nan 8.250 nan 0.000 0.414 40 I N 3.521 123.674 120.570 -0.696 0.000 2.948 40 I HA -0.188 3.982 4.170 -0.000 0.000 0.303 40 I C 1.389 176.970 176.117 -0.893 0.000 1.224 40 I CA 0.796 61.616 61.300 -0.800 0.000 1.442 40 I CB 0.386 37.716 38.000 -1.116 0.000 1.328 40 I HN 0.762 nan 8.210 nan 0.000 0.578 41 E N 4.518 124.447 120.200 -0.451 0.000 2.641 41 E HA 0.551 4.901 4.350 -0.000 0.000 0.224 41 E C -0.198 176.572 176.600 0.284 0.000 0.951 41 E CA -0.335 56.043 56.400 -0.036 0.000 1.102 41 E CB 0.948 30.632 29.700 -0.027 0.000 1.091 41 E HN 0.700 nan 8.360 nan 0.000 0.507 42 A N 0.200 123.184 122.820 0.273 0.000 2.585 42 A HA 0.550 4.870 4.320 -0.000 0.000 0.299 42 A C -1.616 176.205 177.584 0.395 0.000 1.047 42 A CA -0.496 51.784 52.037 0.405 0.000 0.723 42 A CB 1.428 20.574 19.000 0.244 0.000 1.275 42 A HN 0.258 nan 8.150 nan 0.000 0.408 43 C N 0.967 120.530 119.300 0.439 0.000 2.985 43 C HA 0.905 5.365 4.460 -0.000 0.000 0.314 43 C C 0.458 175.669 174.990 0.368 0.000 1.215 43 C CA 0.527 59.794 59.018 0.415 0.000 1.414 43 C CB 1.156 29.242 27.740 0.576 0.000 1.842 43 C HN 1.943 nan 8.230 nan 0.000 0.477 44 G N 2.639 111.659 108.800 0.366 0.000 2.388 44 G HA2 0.573 4.533 3.960 -0.000 0.000 0.330 44 G HA3 0.573 4.533 3.960 -0.000 0.000 0.330 44 G C -0.899 174.249 174.900 0.414 0.000 1.142 44 G CA -0.253 45.054 45.100 0.345 0.000 0.908 44 G HN 0.929 nan 8.290 nan 0.000 0.473 45 V N 1.649 121.805 119.914 0.404 0.000 2.387 45 V HA 0.166 4.286 4.120 -0.000 0.000 0.260 45 V C 0.492 176.759 176.094 0.289 0.000 1.054 45 V CA -0.738 61.819 62.300 0.429 0.000 0.967 45 V CB 0.372 32.473 31.823 0.464 0.000 1.036 45 V HN 0.773 nan 8.190 nan 0.000 0.481 46 C N 4.710 124.163 119.300 0.255 0.000 2.365 46 C HA 0.594 5.054 4.460 -0.000 0.000 0.351 46 C C 2.066 177.113 174.990 0.096 0.000 1.240 46 C CA 0.179 59.312 59.018 0.192 0.000 2.062 46 C CB 0.604 28.521 27.740 0.295 0.000 2.387 46 C HN 1.061 nan 8.230 nan 0.000 0.537 47 G N 3.132 111.964 108.800 0.054 0.000 2.547 47 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 47 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 47 G C 1.612 176.437 174.900 -0.125 0.000 1.140 47 G CA 1.574 46.667 45.100 -0.010 0.000 0.760 47 G HN 1.002 nan 8.290 nan 0.000 0.583 48 S N 0.893 116.498 115.700 -0.159 0.000 2.399 48 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 48 S C 1.750 176.202 174.600 -0.247 0.000 1.022 48 S CA 1.471 59.570 58.200 -0.169 0.000 0.983 48 S CB -0.250 63.159 63.200 0.348 0.000 0.803 48 S HN 0.369 nan 8.310 nan 0.000 0.480 49 D N 1.897 122.207 120.400 -0.151 0.000 2.133 49 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 49 D C 1.957 177.959 176.300 -0.497 0.000 0.997 49 D CA 1.042 54.861 54.000 -0.302 0.000 0.840 49 D CB -0.240 40.484 40.800 -0.127 0.000 0.947 49 D HN 0.327 nan 8.370 nan 0.000 0.452 50 I N 0.897 121.191 120.570 -0.460 0.000 2.090 50 I HA -0.234 3.936 4.170 -0.000 0.000 0.236 50 I C 2.321 177.975 176.117 -0.772 0.000 1.064 50 I CA 1.344 62.236 61.300 -0.680 0.000 1.324 50 I CB -1.526 36.253 38.000 -0.368 0.000 1.044 50 I HN 0.075 nan 8.210 nan 0.000 0.399 51 H N -0.125 118.495 119.070 -0.750 0.000 2.362 51 H HA -0.236 4.320 4.556 -0.000 0.000 0.294 51 H C 2.499 177.111 175.328 -1.194 0.000 1.113 51 H CA 1.985 57.513 56.048 -0.866 0.000 1.253 51 H CB -0.950 28.439 29.762 -0.623 0.000 1.363 51 H HN 0.419 nan 8.280 nan 0.000 0.494 52 C N 0.262 118.878 119.300 -1.140 0.000 2.489 52 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 52 C C 3.054 177.803 174.990 -0.402 0.000 1.266 52 C CA 0.939 59.437 59.018 -0.867 0.000 1.707 52 C CB -1.397 26.026 27.740 -0.529 0.000 2.059 52 C HN 0.634 nan 8.230 nan 0.000 0.481 53 A N 0.475 123.039 122.820 -0.426 0.000 1.883 53 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 53 A C 2.406 179.832 177.584 -0.264 0.000 1.186 53 A CA 2.274 54.193 52.037 -0.197 0.000 0.624 53 A CB -1.227 17.734 19.000 -0.066 0.000 0.822 53 A HN 0.894 nan 8.150 nan 0.000 0.444 54 A N -1.901 120.339 122.820 -0.968 0.000 2.125 54 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 54 A C 1.960 179.153 177.584 -0.652 0.000 1.156 54 A CA 1.558 52.819 52.037 -1.293 0.000 0.671 54 A CB -1.049 16.795 19.000 -1.927 0.000 0.794 54 A HN 2.062 nan 8.150 nan 0.000 0.459 55 G N -2.117 106.401 108.800 -0.471 0.000 2.132 55 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 55 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 55 G C 0.416 175.163 174.900 -0.256 0.000 1.000 55 G CA 0.484 45.297 45.100 -0.479 0.000 0.693 55 G HN 0.603 nan 8.290 nan 0.000 0.515 56 H N -1.531 117.342 119.070 -0.329 0.000 2.559 56 H HA 0.098 4.654 4.556 -0.000 0.000 0.273 56 H C 1.402 176.781 175.328 0.085 0.000 1.000 56 H CA 0.462 56.396 56.048 -0.190 0.000 1.195 56 H CB 0.087 29.684 29.762 -0.274 0.000 1.368 56 H HN 0.693 nan 8.280 nan 0.000 0.592 57 W N 0.623 121.942 121.300 0.031 0.000 3.132 57 W HA 0.497 5.157 4.660 -0.000 0.000 0.364 57 W C 0.770 177.279 176.519 -0.018 0.000 1.129 57 W CA 0.425 57.786 57.345 0.027 0.000 1.815 57 W CB 0.073 29.568 29.460 0.059 0.000 1.099 57 W HN 0.211 nan 8.180 nan 0.000 0.605 58 G N 1.303 110.165 108.800 0.102 0.000 2.541 58 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 58 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 58 G C -0.750 174.061 174.900 -0.147 0.000 1.286 58 G CA -1.011 44.086 45.100 -0.005 0.000 0.894 58 G HN 0.049 nan 8.290 nan 0.000 0.575 59 N N 0.491 119.121 118.700 -0.116 0.000 2.452 59 N HA 0.452 5.192 4.740 -0.000 0.000 0.266 59 N C 0.638 176.242 175.510 0.157 0.000 1.209 59 N CA 0.091 53.097 53.050 -0.074 0.000 0.929 59 N CB 0.162 38.667 38.487 0.031 0.000 1.063 59 N HN 0.525 nan 8.380 nan 0.000 0.472 60 M N 1.990 121.886 119.600 0.492 0.000 2.478 60 M HA 0.247 4.727 4.480 -0.000 0.000 0.327 60 M C 0.311 176.738 176.300 0.212 0.000 1.187 60 M CA -0.715 54.785 55.300 0.335 0.000 1.022 60 M CB 1.092 33.903 32.600 0.353 0.000 1.629 60 M HN 0.476 nan 8.290 nan 0.000 0.461 61 K N 1.881 122.352 120.400 0.118 0.000 2.412 61 K HA 0.192 4.512 4.320 -0.000 0.000 0.284 61 K C -0.754 175.859 176.600 0.022 0.000 1.046 61 K CA -0.148 56.174 56.287 0.058 0.000 0.999 61 K CB 0.554 33.072 32.500 0.030 0.000 0.941 61 K HN 0.501 nan 8.250 nan 0.000 0.474 62 M N 5.983 125.583 119.600 -0.000 0.000 2.359 62 M HA 0.373 4.852 4.480 -0.000 0.000 0.322 62 M C -1.973 174.313 176.300 -0.025 0.000 1.166 62 M CA -2.252 53.030 55.300 -0.031 0.000 1.067 62 M CB 0.817 33.390 32.600 -0.045 0.000 1.523 62 M HN 0.642 nan 8.290 nan 0.000 0.467 63 P HA 0.451 nan 4.420 nan 0.000 0.289 63 P C -1.806 175.465 177.300 -0.048 0.000 1.299 63 P CA -0.533 62.553 63.100 -0.024 0.000 0.766 63 P CB 0.762 32.470 31.700 0.014 0.000 1.226 64 L N -0.521 120.680 121.223 -0.036 0.000 2.614 64 L HA 0.253 4.593 4.340 -0.000 0.000 0.264 64 L C -1.297 175.555 176.870 -0.030 0.000 0.940 64 L CA -0.615 54.197 54.840 -0.047 0.000 0.903 64 L CB 1.713 43.757 42.059 -0.025 0.000 1.306 64 L HN 0.033 nan 8.230 nan 0.000 0.410 65 V N 5.892 125.769 119.914 -0.062 0.000 2.353 65 V HA 0.445 4.565 4.120 -0.000 0.000 0.264 65 V C 0.761 176.757 176.094 -0.163 0.000 1.049 65 V CA -0.180 62.119 62.300 -0.001 0.000 0.896 65 V CB 0.790 32.654 31.823 0.069 0.000 1.025 65 V HN 0.638 nan 8.190 nan 0.000 0.475 66 V N 2.295 121.979 119.914 -0.383 0.000 3.743 66 V HA 1.013 5.133 4.120 -0.000 0.000 0.274 66 V C 0.692 176.112 176.094 -1.122 0.000 1.001 66 V CA -0.164 61.523 62.300 -1.022 0.000 0.890 66 V CB 0.266 31.508 31.823 -0.969 0.000 1.225 66 V HN 1.631 nan 8.190 nan 0.000 0.411 67 G N 0.901 109.004 108.800 -1.161 0.000 3.295 67 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 67 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 67 G C -0.336 174.635 174.900 0.119 0.000 0.958 67 G CA 0.133 44.852 45.100 -0.635 0.000 0.787 67 G HN 2.392 nan 8.290 nan 0.000 0.523 68 H N 0.018 119.295 119.070 0.346 0.000 2.779 68 H HA 0.531 5.087 4.556 -0.000 0.000 0.230 68 H C -0.158 175.303 175.328 0.221 0.000 1.365 68 H CA -0.325 55.902 56.048 0.298 0.000 1.086 68 H CB 0.729 30.637 29.762 0.245 0.000 2.038 68 H HN 0.451 nan 8.280 nan 0.000 0.558 69 E N 2.299 122.747 120.200 0.414 0.000 4.044 69 E HA 0.214 4.564 4.350 -0.000 0.000 0.216 69 E C -0.321 176.432 176.600 0.254 0.000 1.104 69 E CA -0.285 56.299 56.400 0.307 0.000 1.383 69 E CB 1.179 31.071 29.700 0.320 0.000 1.195 69 E HN 0.509 nan 8.360 nan 0.000 0.442 70 I N 1.493 122.197 120.570 0.224 0.000 2.618 70 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 70 I C 0.097 176.277 176.117 0.105 0.000 1.146 70 I CA -0.045 61.352 61.300 0.161 0.000 1.425 70 I CB 0.657 38.739 38.000 0.136 0.000 1.383 70 I HN -0.104 nan 8.210 nan 0.000 0.562 71 V N 5.465 125.421 119.914 0.070 0.000 2.540 71 V HA 0.921 5.041 4.120 -0.000 0.000 0.302 71 V C 0.295 176.366 176.094 -0.038 0.000 1.035 71 V CA -0.288 62.037 62.300 0.043 0.000 0.873 71 V CB 1.620 33.492 31.823 0.083 0.000 0.992 71 V HN 1.030 nan 8.190 nan 0.000 0.428 72 G N 3.751 112.525 108.800 -0.042 0.000 2.356 72 G HA2 0.439 4.399 3.960 -0.000 0.000 0.294 72 G HA3 0.439 4.399 3.960 -0.000 0.000 0.294 72 G C -1.908 172.953 174.900 -0.065 0.000 1.423 72 G CA -0.874 44.166 45.100 -0.100 0.000 0.806 72 G HN 0.401 nan 8.290 nan 0.000 0.527 73 K N 0.148 120.493 120.400 -0.091 0.000 2.098 73 K HA 0.586 4.906 4.320 -0.000 0.000 0.261 73 K C 0.119 176.690 176.600 -0.049 0.000 0.987 73 K CA -0.668 55.583 56.287 -0.059 0.000 0.916 73 K CB 2.382 34.841 32.500 -0.068 0.000 1.039 73 K HN 0.293 nan 8.250 nan 0.000 0.455 74 V N 2.562 122.466 119.914 -0.017 0.000 2.637 74 V HA -0.016 4.104 4.120 -0.000 0.000 0.296 74 V C 1.331 177.413 176.094 -0.021 0.000 1.046 74 V CA 0.028 62.332 62.300 0.007 0.000 1.066 74 V CB 1.205 33.046 31.823 0.030 0.000 0.968 74 V HN 0.579 nan 8.190 nan 0.000 0.483 75 V N 3.615 123.515 119.914 -0.023 0.000 2.735 75 V HA 0.231 4.351 4.120 -0.000 0.000 0.234 75 V C 0.548 176.597 176.094 -0.075 0.000 1.121 75 V CA 0.712 62.950 62.300 -0.103 0.000 1.160 75 V CB 0.288 31.977 31.823 -0.224 0.000 0.908 75 V HN 0.848 nan 8.190 nan 0.000 0.495 76 K N 0.092 120.480 120.400 -0.019 0.000 2.435 76 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 76 K C -1.868 174.843 176.600 0.184 0.000 0.954 76 K CA -0.619 55.687 56.287 0.031 0.000 0.820 76 K CB 2.162 34.624 32.500 -0.063 0.000 1.292 76 K HN 0.156 nan 8.250 nan 0.000 0.436 77 L N 2.591 123.944 121.223 0.217 0.000 2.333 77 L HA 0.438 4.778 4.340 -0.000 0.000 0.280 77 L C 0.780 177.842 176.870 0.321 0.000 1.004 77 L CA -1.173 53.826 54.840 0.265 0.000 0.820 77 L CB 1.742 43.886 42.059 0.141 0.000 1.247 77 L HN 0.896 nan 8.230 nan 0.000 0.416 78 G N 2.718 111.674 108.800 0.259 0.000 2.760 78 G HA2 0.052 4.012 3.960 -0.000 0.000 0.236 78 G HA3 0.052 4.012 3.960 -0.000 0.000 0.236 78 G C -1.234 173.667 174.900 0.002 0.000 1.243 78 G CA -0.623 44.475 45.100 -0.003 0.000 0.850 78 G HN 0.562 nan 8.290 nan 0.000 0.595 79 P HA -0.099 nan 4.420 nan 0.000 0.218 79 P C 0.864 178.107 177.300 -0.095 0.000 1.146 79 P CA 1.439 64.515 63.100 -0.040 0.000 0.813 79 P CB 0.254 31.928 31.700 -0.044 0.000 0.778 80 K N -0.768 119.498 120.400 -0.223 0.000 2.387 80 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 80 K C 0.738 177.235 176.600 -0.172 0.000 1.030 80 K CA -0.189 55.932 56.287 -0.277 0.000 1.099 80 K CB 0.350 32.522 32.500 -0.547 0.000 0.863 80 K HN -0.069 nan 8.250 nan 0.000 0.529 81 S N 2.567 118.219 115.700 -0.079 0.000 2.642 81 S HA -0.105 4.365 4.470 -0.000 0.000 0.308 81 S C 0.402 175.076 174.600 0.123 0.000 1.255 81 S CA 0.309 58.563 58.200 0.089 0.000 1.057 81 S CB -0.115 63.129 63.200 0.073 0.000 0.785 81 S HN 0.646 nan 8.310 nan 0.000 0.500 82 N N 1.379 120.182 118.700 0.173 0.000 2.471 82 N HA 0.098 4.838 4.740 -0.000 0.000 0.270 82 N C 0.551 176.120 175.510 0.099 0.000 1.490 82 N CA 0.033 53.157 53.050 0.124 0.000 0.850 82 N CB 0.347 38.917 38.487 0.139 0.000 1.411 82 N HN 0.477 nan 8.380 nan 0.000 0.488 83 S N -0.331 115.427 115.700 0.097 0.000 2.406 83 S HA 0.288 4.758 4.470 -0.000 0.000 0.224 83 S C 1.670 176.300 174.600 0.050 0.000 1.030 83 S CA 1.036 59.279 58.200 0.072 0.000 0.958 83 S CB -0.116 63.132 63.200 0.079 0.000 0.811 83 S HN 0.659 nan 8.310 nan 0.000 0.489 84 G N 0.667 109.498 108.800 0.052 0.000 2.154 84 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.186 84 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.186 84 G C -0.206 174.716 174.900 0.036 0.000 1.000 84 G CA -0.196 44.928 45.100 0.039 0.000 0.664 84 G HN 0.463 nan 8.290 nan 0.000 0.513 85 L N 1.645 122.895 121.223 0.046 0.000 2.319 85 L HA 0.445 4.785 4.340 -0.000 0.000 0.280 85 L C 0.499 177.395 176.870 0.043 0.000 1.099 85 L CA -0.585 54.281 54.840 0.045 0.000 0.828 85 L CB 0.770 42.864 42.059 0.058 0.000 1.150 85 L HN -0.069 nan 8.230 nan 0.000 0.442 86 K N 2.598 123.018 120.400 0.033 0.000 2.098 86 K HA 0.458 4.778 4.320 -0.000 0.000 0.261 86 K C -0.194 176.421 176.600 0.025 0.000 0.987 86 K CA -0.746 55.557 56.287 0.027 0.000 0.916 86 K CB 1.635 34.146 32.500 0.019 0.000 1.039 86 K HN 0.186 nan 8.250 nan 0.000 0.455 87 V N 0.593 120.520 119.914 0.021 0.000 3.237 87 V HA 0.157 4.277 4.120 -0.000 0.000 0.305 87 V C 1.712 177.806 176.094 0.000 0.000 1.096 87 V CA 1.111 63.417 62.300 0.011 0.000 1.130 87 V CB 0.353 32.178 31.823 0.002 0.000 1.048 87 V HN 1.047 nan 8.190 nan 0.000 0.484 88 G N 1.312 110.105 108.800 -0.012 0.000 2.270 88 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 88 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 88 G C 0.463 175.356 174.900 -0.011 0.000 0.982 88 G CA 0.834 45.923 45.100 -0.019 0.000 0.628 88 G HN 0.953 nan 8.290 nan 0.000 0.544 89 Q N 0.207 120.007 119.800 -0.000 0.000 2.364 89 Q HA 0.402 4.742 4.340 -0.000 0.000 0.267 89 Q C 0.641 176.642 176.000 0.003 0.000 0.999 89 Q CA -0.367 55.439 55.803 0.005 0.000 0.886 89 Q CB 0.338 29.084 28.738 0.013 0.000 1.243 89 Q HN 0.460 nan 8.270 nan 0.000 0.415 90 R N 3.271 123.774 120.500 0.004 0.000 2.242 90 R HA 0.317 4.657 4.340 -0.000 0.000 0.334 90 R C -0.888 175.420 176.300 0.012 0.000 1.071 90 R CA -0.231 55.871 56.100 0.005 0.000 0.922 90 R CB 0.265 30.570 30.300 0.009 0.000 1.023 90 R HN 0.505 nan 8.270 nan 0.000 0.458 91 V N 0.858 120.781 119.914 0.015 0.000 3.158 91 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 91 V C -0.178 175.936 176.094 0.033 0.000 1.181 91 V CA -0.597 61.719 62.300 0.026 0.000 1.054 91 V CB 1.888 33.733 31.823 0.037 0.000 1.085 91 V HN 0.757 nan 8.190 nan 0.000 0.446 92 G N -0.590 108.236 108.800 0.044 0.000 2.619 92 G HA2 0.714 4.673 3.960 -0.000 0.000 0.296 92 G HA3 0.714 4.673 3.960 -0.000 0.000 0.296 92 G C -1.780 173.169 174.900 0.082 0.000 1.334 92 G CA -0.805 44.331 45.100 0.060 0.000 0.934 92 G HN 1.160 nan 8.290 nan 0.000 0.476 93 V N -0.103 119.875 119.914 0.106 0.000 2.888 93 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 93 V C 0.678 176.857 176.094 0.140 0.000 1.114 93 V CA 0.190 62.572 62.300 0.137 0.000 0.940 93 V CB 1.690 33.612 31.823 0.164 0.000 1.021 93 V HN 1.168 nan 8.190 nan 0.000 0.426 94 G N 1.613 110.487 108.800 0.122 0.000 3.175 94 G HA2 0.592 4.551 3.960 -0.000 0.000 0.153 94 G HA3 0.592 4.551 3.960 -0.000 0.000 0.153 94 G C 1.059 175.946 174.900 -0.021 0.000 1.216 94 G CA 0.301 45.443 45.100 0.071 0.000 0.943 94 G HN 0.938 nan 8.290 nan 0.000 0.611 95 A N -1.332 121.334 122.820 -0.257 0.000 2.019 95 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 95 A C 1.361 178.833 177.584 -0.187 0.000 1.164 95 A CA 1.401 53.139 52.037 -0.498 0.000 0.644 95 A CB -0.342 18.301 19.000 -0.596 0.000 0.805 95 A HN 0.482 nan 8.150 nan 0.000 0.449 96 Q N -1.260 118.501 119.800 -0.064 0.000 2.266 96 Q HA 0.552 4.892 4.340 -0.000 0.000 0.261 96 Q C -0.600 175.228 176.000 -0.288 0.000 0.985 96 Q CA -0.247 55.440 55.803 -0.193 0.000 0.873 96 Q CB 1.918 30.674 28.738 0.031 0.000 1.306 96 Q HN 0.128 nan 8.270 nan 0.000 0.447 97 V N 4.531 124.023 119.914 -0.703 0.000 3.329 97 V HA 0.414 4.533 4.120 -0.000 0.000 0.317 97 V C -1.510 174.088 176.094 -0.825 0.000 1.495 97 V CA -0.030 61.909 62.300 -0.602 0.000 1.105 97 V CB 0.482 32.208 31.823 -0.161 0.000 0.985 97 V HN 0.701 nan 8.190 nan 0.000 0.475 98 F N -0.216 118.746 119.950 -1.647 0.000 2.740 98 F HA 0.639 5.166 4.527 -0.000 0.000 0.312 98 F C -1.076 174.273 175.800 -0.753 0.000 1.121 98 F CA 0.147 57.503 58.000 -1.072 0.000 0.977 98 F CB 1.237 39.872 39.000 -0.608 0.000 1.265 98 F HN -0.149 nan 8.300 nan 0.000 0.443 99 S N 2.481 117.311 115.700 -1.450 0.000 2.542 99 S HA 0.339 4.809 4.470 -0.000 0.000 0.276 99 S C 0.540 174.462 174.600 -1.130 0.000 1.148 99 S CA -0.225 57.428 58.200 -0.912 0.000 0.886 99 S CB 0.814 63.885 63.200 -0.216 0.000 1.109 99 S HN 1.631 nan 8.310 nan 0.000 0.458 100 C N 4.545 123.437 119.300 -0.681 0.000 2.400 100 C HA 0.058 4.517 4.460 -0.000 0.000 0.291 100 C C 1.955 176.743 174.990 -0.336 0.000 1.372 100 C CA 1.058 59.828 59.018 -0.412 0.000 1.800 100 C CB -2.206 25.425 27.740 -0.182 0.000 1.869 100 C HN 0.975 nan 8.230 nan 0.000 0.533 101 L N -0.685 120.311 121.223 -0.378 0.000 4.436 101 L HA -0.269 4.071 4.340 -0.000 0.000 0.436 101 L C 1.404 178.150 176.870 -0.205 0.000 1.128 101 L CA 1.462 56.093 54.840 -0.348 0.000 0.973 101 L CB -1.564 40.219 42.059 -0.460 0.000 1.899 101 L HN 0.555 nan 8.230 nan 0.000 1.002 102 E N -0.787 119.322 120.200 -0.151 0.000 2.485 102 E HA 0.117 4.467 4.350 -0.000 0.000 0.213 102 E C 0.894 177.452 176.600 -0.069 0.000 0.923 102 E CA 0.781 57.127 56.400 -0.091 0.000 1.054 102 E CB 0.565 30.227 29.700 -0.064 0.000 1.077 102 E HN 0.689 nan 8.360 nan 0.000 0.509 103 C N 0.554 119.809 119.300 -0.074 0.000 2.422 103 C HA 0.362 4.822 4.460 -0.000 0.000 0.364 103 C C 1.664 176.627 174.990 -0.045 0.000 1.251 103 C CA -0.709 58.278 59.018 -0.051 0.000 2.441 103 C CB 1.242 28.955 27.740 -0.045 0.000 2.393 103 C HN 0.064 nan 8.230 nan 0.000 0.606 104 D N 0.490 120.869 120.400 -0.034 0.000 2.106 104 D HA -0.126 4.514 4.640 -0.000 0.000 0.191 104 D C 2.293 178.578 176.300 -0.025 0.000 0.997 104 D CA 1.778 55.761 54.000 -0.029 0.000 0.834 104 D CB -0.301 40.483 40.800 -0.027 0.000 0.956 104 D HN 0.653 nan 8.370 nan 0.000 0.448 105 R N -0.249 120.241 120.500 -0.017 0.000 2.170 105 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 105 R C 2.296 178.599 176.300 0.004 0.000 1.145 105 R CA 0.935 57.037 56.100 0.004 0.000 0.984 105 R CB -0.462 29.854 30.300 0.027 0.000 0.869 105 R HN 0.287 nan 8.270 nan 0.000 0.455 106 C N 0.269 119.551 119.300 -0.029 0.000 2.576 106 C HA 0.051 4.511 4.460 -0.000 0.000 0.281 106 C C 2.109 177.068 174.990 -0.051 0.000 1.292 106 C CA 0.180 59.164 59.018 -0.056 0.000 1.697 106 C CB -0.282 27.387 27.740 -0.119 0.000 2.109 106 C HN 0.334 nan 8.230 nan 0.000 0.497 107 K N 1.472 121.841 120.400 -0.051 0.000 2.589 107 K HA -0.059 4.261 4.320 -0.000 0.000 0.195 107 K C 1.042 177.629 176.600 -0.022 0.000 1.040 107 K CA 0.658 56.922 56.287 -0.038 0.000 0.950 107 K CB -0.580 31.898 32.500 -0.036 0.000 0.781 107 K HN 0.524 nan 8.250 nan 0.000 0.486 108 N N 1.154 119.844 118.700 -0.016 0.000 2.235 108 N HA -0.047 4.693 4.740 -0.000 0.000 0.231 108 N C -1.043 174.469 175.510 0.004 0.000 1.177 108 N CA 0.107 53.152 53.050 -0.009 0.000 0.874 108 N CB 0.439 38.919 38.487 -0.012 0.000 1.097 108 N HN -0.004 nan 8.380 nan 0.000 0.518 109 D N 1.058 121.461 120.400 0.006 0.000 2.828 109 D HA -0.167 4.473 4.640 -0.000 0.000 0.241 109 D C -0.547 175.782 176.300 0.048 0.000 1.142 109 D CA 0.464 54.475 54.000 0.018 0.000 0.755 109 D CB -1.105 39.703 40.800 0.013 0.000 1.014 109 D HN 0.426 nan 8.370 nan 0.000 0.420 110 N N 0.467 119.206 118.700 0.065 0.000 2.390 110 N HA -0.030 4.710 4.740 -0.000 0.000 0.259 110 N C 1.565 177.146 175.510 0.119 0.000 1.395 110 N CA -0.182 52.959 53.050 0.152 0.000 0.852 110 N CB 0.677 39.274 38.487 0.183 0.000 1.371 110 N HN 0.317 nan 8.380 nan 0.000 0.491 111 E N 1.007 121.246 120.200 0.065 0.000 2.136 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.202 111 E C -1.095 175.592 176.600 0.145 0.000 1.019 111 E CA 1.306 57.766 56.400 0.100 0.000 0.819 111 E CB -1.771 28.015 29.700 0.144 0.000 0.739 111 E HN 0.327 nan 8.360 nan 0.000 0.458 112 P HA -0.180 nan 4.420 nan 0.000 0.219 112 P C 0.826 177.855 177.300 -0.453 0.000 1.146 112 P CA 1.377 64.386 63.100 -0.151 0.000 0.808 112 P CB -0.370 31.034 31.700 -0.492 0.000 0.779 113 Y N -1.115 119.169 120.300 -0.026 0.000 2.532 113 Y HA 0.179 4.729 4.550 -0.000 0.000 0.283 113 Y C 1.730 177.601 175.900 -0.049 0.000 1.181 113 Y CA -0.917 57.123 58.100 -0.100 0.000 1.256 113 Y CB -0.663 37.736 38.460 -0.103 0.000 1.112 113 Y HN -0.012 nan 8.280 nan 0.000 0.521 114 C N 0.665 120.026 119.300 0.100 0.000 2.652 114 C HA 0.068 4.528 4.460 -0.000 0.000 0.412 114 C C 2.025 177.058 174.990 0.072 0.000 1.294 114 C CA 0.349 59.410 59.018 0.072 0.000 2.127 114 C CB 0.584 28.344 27.740 0.032 0.000 2.691 114 C HN 0.652 nan 8.230 nan 0.000 0.615 115 T N 3.260 117.834 114.554 0.032 0.000 2.652 115 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 115 T C 1.393 176.127 174.700 0.057 0.000 1.039 115 T CA 1.509 63.628 62.100 0.032 0.000 1.153 115 T CB -0.127 68.748 68.868 0.012 0.000 0.863 115 T HN 0.699 nan 8.240 nan 0.000 0.428 116 K N 1.391 121.810 120.400 0.031 0.000 2.591 116 K HA 0.180 4.500 4.320 -0.000 0.000 0.197 116 K C 0.254 176.886 176.600 0.053 0.000 1.026 116 K CA -0.360 55.957 56.287 0.050 0.000 1.127 116 K CB -1.207 31.312 32.500 0.032 0.000 0.871 116 K HN 0.441 nan 8.250 nan 0.000 0.507 117 F N 1.142 121.034 119.950 -0.097 0.000 2.642 117 F HA -0.077 4.450 4.527 -0.000 0.000 0.371 117 F C -0.024 175.707 175.800 -0.115 0.000 1.120 117 F CA 0.195 58.115 58.000 -0.133 0.000 1.331 117 F CB 0.541 39.463 39.000 -0.129 0.000 1.044 117 F HN -0.242 nan 8.300 nan 0.000 0.594 118 V N 5.882 125.212 119.914 -0.974 0.000 2.668 118 V HA 0.232 4.352 4.120 -0.000 0.000 0.304 118 V C -0.010 175.430 176.094 -1.089 0.000 1.071 118 V CA -0.779 61.073 62.300 -0.747 0.000 0.894 118 V CB 1.636 33.089 31.823 -0.617 0.000 1.008 118 V HN 0.974 nan 8.190 nan 0.000 0.425 119 T N 2.166 116.361 114.554 -0.599 0.000 2.816 119 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 119 T C 1.390 175.914 174.700 -0.294 0.000 0.993 119 T CA 0.545 62.406 62.100 -0.398 0.000 0.994 119 T CB 1.341 70.135 68.868 -0.124 0.000 1.025 119 T HN 0.805 nan 8.240 nan 0.000 0.529 120 T N 1.503 115.935 114.554 -0.204 0.000 2.915 120 T HA 0.091 4.441 4.350 -0.000 0.000 0.269 120 T C -0.174 174.611 174.700 0.142 0.000 1.071 120 T CA 1.480 63.569 62.100 -0.017 0.000 1.132 120 T CB -0.448 68.487 68.868 0.110 0.000 0.878 120 T HN 0.711 nan 8.240 nan 0.000 0.479 121 Y N -1.883 118.514 120.300 0.163 0.000 2.597 121 Y HA 0.529 5.079 4.550 -0.000 0.000 0.340 121 Y C 0.534 176.531 175.900 0.162 0.000 1.097 121 Y CA -0.947 57.244 58.100 0.151 0.000 1.037 121 Y CB 1.094 39.625 38.460 0.118 0.000 1.305 121 Y HN 0.031 nan 8.280 nan 0.000 0.463 122 S N -0.713 115.210 115.700 0.372 0.000 3.521 122 S HA -0.319 4.151 4.470 -0.000 0.000 0.328 122 S C -0.487 174.228 174.600 0.192 0.000 1.165 122 S CA 1.295 59.662 58.200 0.279 0.000 0.941 122 S CB -2.082 61.353 63.200 0.392 0.000 0.951 122 S HN 1.089 nan 8.310 nan 0.000 0.539 123 Q N 0.394 120.273 119.800 0.132 0.000 2.331 123 Q HA 0.603 4.943 4.340 -0.000 0.000 0.272 123 Q C -3.176 172.862 176.000 0.063 0.000 1.062 123 Q CA -2.413 53.429 55.803 0.064 0.000 0.806 123 Q CB 2.077 30.811 28.738 -0.007 0.000 1.312 123 Q HN 0.244 nan 8.270 nan 0.000 0.431 124 P HA 0.109 nan 4.420 nan 0.000 0.276 124 P C -1.263 176.089 177.300 0.087 0.000 1.230 124 P CA 0.075 63.239 63.100 0.108 0.000 0.776 124 P CB 0.370 32.117 31.700 0.079 0.000 0.888 125 Y N 1.096 121.415 120.300 0.032 0.000 2.240 125 Y HA 0.022 4.572 4.550 -0.000 0.000 0.341 125 Y C 2.224 178.087 175.900 -0.060 0.000 1.326 125 Y CA 0.286 58.348 58.100 -0.064 0.000 1.569 125 Y CB 0.348 38.750 38.460 -0.097 0.000 1.426 125 Y HN 0.424 nan 8.280 nan 0.000 0.587 126 E N 0.722 120.959 120.200 0.062 0.000 2.130 126 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 126 E C 1.282 177.921 176.600 0.065 0.000 0.998 126 E CA 1.815 58.234 56.400 0.032 0.000 0.806 126 E CB -0.281 29.403 29.700 -0.027 0.000 0.738 126 E HN 0.776 nan 8.360 nan 0.000 0.459 127 D N -2.003 118.454 120.400 0.095 0.000 2.355 127 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 127 D C 1.362 177.740 176.300 0.130 0.000 1.004 127 D CA 1.099 55.167 54.000 0.114 0.000 0.880 127 D CB 0.208 41.098 40.800 0.149 0.000 0.911 127 D HN 0.215 nan 8.370 nan 0.000 0.528 128 G N -0.408 108.484 108.800 0.153 0.000 2.313 128 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.215 128 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.215 128 G C 0.046 175.046 174.900 0.167 0.000 1.023 128 G CA -0.102 45.077 45.100 0.132 0.000 0.626 128 G HN 0.454 nan 8.290 nan 0.000 0.503 129 Y N 2.472 122.824 120.300 0.087 0.000 2.721 129 Y HA 0.370 4.920 4.550 -0.000 0.000 0.329 129 Y C 0.774 176.771 175.900 0.162 0.000 1.211 129 Y CA 0.136 58.285 58.100 0.081 0.000 1.512 129 Y CB 0.706 39.173 38.460 0.011 0.000 1.249 129 Y HN 0.195 nan 8.280 nan 0.000 0.549 130 V N 7.583 127.407 119.914 -0.150 0.000 2.427 130 V HA 0.036 4.156 4.120 -0.000 0.000 0.268 130 V C 0.080 176.303 176.094 0.216 0.000 1.046 130 V CA -0.368 61.953 62.300 0.034 0.000 0.970 130 V CB 0.373 32.150 31.823 -0.076 0.000 1.001 130 V HN 0.927 nan 8.190 nan 0.000 0.476 131 S N 5.721 121.670 115.700 0.415 0.000 2.702 131 S HA 0.046 4.516 4.470 -0.000 0.000 0.314 131 S C 0.061 174.876 174.600 0.358 0.000 1.244 131 S CA -0.144 58.340 58.200 0.474 0.000 1.058 131 S CB 0.777 64.145 63.200 0.281 0.000 0.783 131 S HN 0.702 nan 8.310 nan 0.000 0.503 132 Q N 2.613 122.654 119.800 0.402 0.000 3.081 132 Q HA 0.688 5.028 4.340 -0.000 0.000 0.204 132 Q C 1.128 177.319 176.000 0.318 0.000 1.168 132 Q CA 0.367 56.315 55.803 0.241 0.000 0.349 132 Q CB -0.609 28.158 28.738 0.049 0.000 5.722 132 Q HN 1.314 nan 8.270 nan 0.000 0.302 133 G N -0.806 108.230 108.800 0.394 0.000 2.894 133 G HA2 0.081 4.041 3.960 -0.000 0.000 0.247 133 G HA3 0.081 4.041 3.960 -0.000 0.000 0.247 133 G C 0.521 175.594 174.900 0.289 0.000 1.442 133 G CA 0.583 45.917 45.100 0.389 0.000 0.897 133 G HN 1.208 nan 8.290 nan 0.000 0.550 134 G N -1.569 107.385 108.800 0.257 0.000 2.979 134 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.238 134 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.238 134 G C 0.406 175.534 174.900 0.380 0.000 1.805 134 G CA 0.624 45.851 45.100 0.212 0.000 1.389 134 G HN 1.777 nan 8.290 nan 0.000 0.517 135 Y N 3.435 123.913 120.300 0.297 0.000 2.830 135 Y HA 0.750 5.300 4.550 -0.000 0.000 0.371 135 Y C 1.018 177.186 175.900 0.448 0.000 1.246 135 Y CA -0.369 57.942 58.100 0.352 0.000 1.890 135 Y CB -0.483 38.125 38.460 0.246 0.000 1.995 135 Y HN 0.945 nan 8.280 nan 0.000 0.430 136 A N 0.336 123.474 122.820 0.531 0.000 2.583 136 A HA 0.348 4.668 4.320 -0.000 0.000 0.289 136 A C 0.795 178.122 177.584 -0.428 0.000 1.151 136 A CA -0.597 51.584 52.037 0.241 0.000 0.695 136 A CB 0.634 19.871 19.000 0.396 0.000 1.290 136 A HN 0.492 nan 8.150 nan 0.000 0.419 137 N N -1.301 116.786 118.700 -1.023 0.000 2.381 137 N HA 0.005 4.745 4.740 -0.000 0.000 0.182 137 N C -0.035 174.859 175.510 -1.027 0.000 1.025 137 N CA 1.360 53.733 53.050 -1.130 0.000 0.888 137 N CB -0.079 37.947 38.487 -0.768 0.000 0.965 137 N HN 0.578 nan 8.380 nan 0.000 0.438 138 Y N -1.129 118.748 120.300 -0.707 0.000 2.896 138 Y HA 0.667 5.217 4.550 -0.000 0.000 0.317 138 Y C -0.816 174.820 175.900 -0.441 0.000 1.444 138 Y CA -1.173 56.462 58.100 -0.774 0.000 1.084 138 Y CB 1.746 39.297 38.460 -1.516 0.000 1.382 138 Y HN -0.217 nan 8.280 nan 0.000 0.471 139 V N 0.902 120.826 119.914 0.017 0.000 2.963 139 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 139 V C -1.930 174.402 176.094 0.396 0.000 1.559 139 V CA -0.746 61.748 62.300 0.323 0.000 0.959 139 V CB 1.960 33.920 31.823 0.229 0.000 1.202 139 V HN 0.760 nan 8.190 nan 0.000 0.447 140 R N 4.928 125.710 120.500 0.470 0.000 2.278 140 R HA 0.768 5.108 4.340 -0.000 0.000 0.322 140 R C -1.415 175.064 176.300 0.298 0.000 1.058 140 R CA -0.220 56.114 56.100 0.388 0.000 0.991 140 R CB 1.293 31.797 30.300 0.340 0.000 1.140 140 R HN 0.631 nan 8.270 nan 0.000 0.518 141 V N 3.268 123.364 119.914 0.303 0.000 2.667 141 V HA 0.204 4.324 4.120 -0.000 0.000 0.308 141 V C 0.177 176.465 176.094 0.323 0.000 1.048 141 V CA -1.017 61.463 62.300 0.301 0.000 0.928 141 V CB 1.501 33.494 31.823 0.284 0.000 1.004 141 V HN 0.676 nan 8.190 nan 0.000 0.444 142 H N 3.304 122.534 119.070 0.266 0.000 2.886 142 H HA 0.041 4.597 4.556 -0.000 0.000 0.329 142 H C 1.391 176.915 175.328 0.328 0.000 1.044 142 H CA 0.735 56.961 56.048 0.297 0.000 1.456 142 H CB 1.052 31.051 29.762 0.396 0.000 1.464 142 H HN 0.954 nan 8.280 nan 0.000 0.573 143 E N 3.366 123.765 120.200 0.330 0.000 2.114 143 E HA -0.398 3.952 4.350 -0.000 0.000 0.199 143 E C 1.533 178.384 176.600 0.417 0.000 1.008 143 E CA 1.866 58.459 56.400 0.321 0.000 0.810 143 E CB -0.563 29.247 29.700 0.184 0.000 0.739 143 E HN 0.866 nan 8.360 nan 0.000 0.456 144 H N 0.173 119.612 119.070 0.614 0.000 2.394 144 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 144 H C 0.513 175.824 175.328 -0.028 0.000 1.113 144 H CA 1.872 58.031 56.048 0.186 0.000 1.277 144 H CB -0.184 29.545 29.762 -0.055 0.000 1.370 144 H HN 0.212 nan 8.280 nan 0.000 0.506 145 F N 0.408 120.448 119.950 0.150 0.000 2.974 145 F HA 0.281 4.808 4.527 -0.000 0.000 0.292 145 F C -0.424 175.411 175.800 0.058 0.000 1.209 145 F CA -0.265 57.768 58.000 0.054 0.000 1.366 145 F CB 0.364 39.422 39.000 0.097 0.000 1.033 145 F HN -0.111 nan 8.300 nan 0.000 0.516 146 V N 1.430 121.417 119.914 0.122 0.000 2.409 146 V HA 0.430 4.549 4.120 -0.000 0.000 0.290 146 V C -0.294 175.813 176.094 0.022 0.000 1.017 146 V CA -1.147 61.214 62.300 0.103 0.000 0.841 146 V CB 1.725 33.629 31.823 0.134 0.000 1.003 146 V HN 0.021 nan 8.190 nan 0.000 0.426 147 V N 3.429 123.351 119.914 0.014 0.000 2.483 147 V HA 0.698 4.818 4.120 -0.000 0.000 0.295 147 V C -2.374 173.722 176.094 0.003 0.000 1.035 147 V CA -2.641 59.650 62.300 -0.014 0.000 0.896 147 V CB 1.748 33.553 31.823 -0.030 0.000 0.986 147 V HN 0.675 nan 8.190 nan 0.000 0.447 148 P HA 0.326 nan 4.420 nan 0.000 0.273 148 P C 0.047 177.348 177.300 0.002 0.000 1.319 148 P CA -0.045 63.057 63.100 0.003 0.000 0.885 148 P CB 0.361 32.061 31.700 -0.000 0.000 1.015 149 I N 5.971 126.547 120.570 0.010 0.000 2.710 149 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 149 I C -1.718 174.405 176.117 0.010 0.000 1.181 149 I CA -1.707 59.600 61.300 0.012 0.000 1.430 149 I CB -0.420 37.594 38.000 0.024 0.000 1.367 149 I HN 0.108 nan 8.210 nan 0.000 0.577 150 P HA -0.020 nan 4.420 nan 0.000 0.267 150 P C 0.661 177.969 177.300 0.014 0.000 1.205 150 P CA 0.002 63.105 63.100 0.006 0.000 0.765 150 P CB 0.589 32.289 31.700 0.000 0.000 0.828 151 E N 3.989 124.197 120.200 0.013 0.000 2.147 151 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 151 E C 1.003 177.617 176.600 0.022 0.000 1.005 151 E CA 1.421 57.831 56.400 0.016 0.000 0.810 151 E CB -0.094 29.614 29.700 0.013 0.000 0.736 151 E HN 0.446 nan 8.360 nan 0.000 0.460 152 N N 0.669 119.381 118.700 0.021 0.000 2.322 152 N HA 0.007 4.747 4.740 -0.000 0.000 0.216 152 N C -0.302 175.229 175.510 0.035 0.000 1.144 152 N CA 0.108 53.174 53.050 0.027 0.000 0.830 152 N CB 0.048 38.548 38.487 0.022 0.000 1.034 152 N HN 0.159 nan 8.380 nan 0.000 0.484 153 I N 2.109 122.702 120.570 0.038 0.000 2.390 153 I HA 0.272 4.442 4.170 -0.000 0.000 0.283 153 I C -2.232 173.929 176.117 0.074 0.000 1.016 153 I CA -2.262 59.066 61.300 0.047 0.000 1.151 153 I CB 1.725 39.744 38.000 0.032 0.000 1.293 153 I HN -0.204 nan 8.210 nan 0.000 0.458 154 P HA -0.019 nan 4.420 nan 0.000 0.255 154 P C 0.705 178.141 177.300 0.228 0.000 1.173 154 P CA 0.369 63.585 63.100 0.194 0.000 0.780 154 P CB 0.752 32.639 31.700 0.312 0.000 0.758 155 S N 2.264 118.074 115.700 0.184 0.000 2.461 155 S HA -0.194 4.276 4.470 -0.000 0.000 0.249 155 S C 1.498 176.232 174.600 0.222 0.000 1.012 155 S CA 1.465 59.764 58.200 0.164 0.000 0.982 155 S CB -0.858 62.416 63.200 0.124 0.000 0.764 155 S HN 0.706 nan 8.310 nan 0.000 0.506 156 H N -1.116 118.004 119.070 0.083 0.000 2.539 156 H HA 0.291 4.847 4.556 -0.000 0.000 0.269 156 H C 1.252 176.648 175.328 0.114 0.000 0.980 156 H CA 0.100 56.209 56.048 0.101 0.000 1.152 156 H CB -0.172 29.639 29.762 0.083 0.000 1.407 156 H HN 0.304 nan 8.280 nan 0.000 0.564 157 L N 0.108 121.207 121.223 -0.207 0.000 2.717 157 L HA 0.421 4.761 4.340 -0.000 0.000 0.239 157 L C 2.497 179.354 176.870 -0.022 0.000 1.086 157 L CA 0.999 55.719 54.840 -0.199 0.000 0.897 157 L CB -0.122 41.790 42.059 -0.246 0.000 1.214 157 L HN 0.317 nan 8.230 nan 0.000 0.508 158 A N -0.156 122.681 122.820 0.027 0.000 1.872 158 A HA -0.000 4.319 4.320 -0.000 0.000 0.214 158 A C 2.460 180.082 177.584 0.063 0.000 1.187 158 A CA 1.508 53.571 52.037 0.043 0.000 0.614 158 A CB -0.814 18.218 19.000 0.053 0.000 0.826 158 A HN 0.297 nan 8.150 nan 0.000 0.442 159 A N 0.600 123.477 122.820 0.094 0.000 1.896 159 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 159 A C 0.278 177.944 177.584 0.137 0.000 1.206 159 A CA 2.316 54.431 52.037 0.129 0.000 0.647 159 A CB -1.970 17.134 19.000 0.174 0.000 0.828 159 A HN 0.445 nan 8.150 nan 0.000 0.455 160 P HA -0.159 nan 4.420 nan 0.000 0.216 160 P C 1.353 178.717 177.300 0.107 0.000 1.150 160 P CA 1.089 64.271 63.100 0.138 0.000 0.843 160 P CB -0.223 31.553 31.700 0.127 0.000 0.787 161 L N -1.737 119.530 121.223 0.074 0.000 2.187 161 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 161 L C 2.385 179.284 176.870 0.049 0.000 1.100 161 L CA 1.107 55.975 54.840 0.046 0.000 0.765 161 L CB -1.132 40.934 42.059 0.012 0.000 0.904 161 L HN -0.008 nan 8.230 nan 0.000 0.437 162 L N -0.879 120.385 121.223 0.068 0.000 2.043 162 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 162 L C 2.576 179.478 176.870 0.054 0.000 1.075 162 L CA 1.624 56.504 54.840 0.066 0.000 0.752 162 L CB -0.502 41.616 42.059 0.098 0.000 0.891 162 L HN 0.548 nan 8.230 nan 0.000 0.432 163 C N -1.046 118.299 119.300 0.075 0.000 3.293 163 C HA 0.348 4.808 4.460 -0.000 0.000 0.172 163 C C 2.777 177.807 174.990 0.068 0.000 2.421 163 C CA 0.346 59.385 59.018 0.035 0.000 1.097 163 C CB -0.319 27.439 27.740 0.030 0.000 1.442 163 C HN 0.548 nan 8.230 nan 0.000 0.708 164 G N 1.054 109.919 108.800 0.109 0.000 2.808 164 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 164 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 164 G C 1.719 176.663 174.900 0.072 0.000 1.210 164 G CA 2.082 47.238 45.100 0.093 0.000 0.777 164 G HN 1.098 nan 8.290 nan 0.000 0.640 165 G N 0.774 109.617 108.800 0.071 0.000 2.672 165 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 165 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 165 G C 1.788 176.745 174.900 0.094 0.000 1.238 165 G CA 1.584 46.724 45.100 0.066 0.000 0.791 165 G HN 0.659 nan 8.290 nan 0.000 0.606 166 L N 0.908 122.181 121.223 0.085 0.000 2.103 166 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 166 L C 2.905 179.854 176.870 0.132 0.000 1.080 166 L CA 2.913 57.828 54.840 0.124 0.000 0.764 166 L CB -1.126 40.978 42.059 0.074 0.000 0.890 166 L HN 0.284 nan 8.230 nan 0.000 0.435 167 T N -1.462 113.142 114.554 0.083 0.000 2.759 167 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 167 T C 1.824 176.562 174.700 0.064 0.000 1.042 167 T CA 1.680 63.817 62.100 0.063 0.000 1.140 167 T CB -0.215 68.682 68.868 0.047 0.000 0.864 167 T HN 0.275 nan 8.240 nan 0.000 0.455 168 V N -0.237 119.721 119.914 0.073 0.000 2.825 168 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 168 V C 1.855 177.991 176.094 0.070 0.000 1.068 168 V CA 0.593 62.925 62.300 0.052 0.000 1.088 168 V CB -0.685 31.160 31.823 0.038 0.000 0.733 168 V HN 0.421 nan 8.190 nan 0.000 0.468 169 Y N 1.521 121.824 120.300 0.005 0.000 2.097 169 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 169 Y C 2.925 178.830 175.900 0.009 0.000 1.152 169 Y CA 1.905 60.009 58.100 0.006 0.000 1.136 169 Y CB -0.667 37.797 38.460 0.007 0.000 0.975 169 Y HN 0.202 nan 8.280 nan 0.000 0.498 170 S N 0.055 115.693 115.700 -0.104 0.000 2.365 170 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 170 S C -0.310 174.188 174.600 -0.170 0.000 1.037 170 S CA 2.173 60.275 58.200 -0.164 0.000 1.060 170 S CB -1.378 61.827 63.200 0.008 0.000 0.974 170 S HN 0.374 nan 8.310 nan 0.000 0.427 171 P HA -0.109 nan 4.420 nan 0.000 0.217 171 P C 1.372 178.608 177.300 -0.105 0.000 1.151 171 P CA 1.170 64.231 63.100 -0.065 0.000 0.849 171 P CB -0.120 31.564 31.700 -0.027 0.000 0.787 172 L N -1.118 120.019 121.223 -0.144 0.000 2.005 172 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 172 L C 2.444 179.193 176.870 -0.202 0.000 1.072 172 L CA 1.450 56.202 54.840 -0.147 0.000 0.744 172 L CB -1.294 40.694 42.059 -0.119 0.000 0.895 172 L HN -0.092 nan 8.230 nan 0.000 0.433 173 V N -2.328 117.359 119.914 -0.377 0.000 2.427 173 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 173 V C 2.378 178.361 176.094 -0.186 0.000 1.051 173 V CA 1.354 63.461 62.300 -0.321 0.000 1.048 173 V CB -0.929 30.588 31.823 -0.510 0.000 0.666 173 V HN 0.365 nan 8.190 nan 0.000 0.456 174 R N 0.840 121.236 120.500 -0.174 0.000 2.189 174 R HA 0.036 4.376 4.340 -0.000 0.000 0.218 174 R C 1.193 177.441 176.300 -0.087 0.000 1.074 174 R CA 1.137 57.173 56.100 -0.108 0.000 0.991 174 R CB -0.253 29.995 30.300 -0.088 0.000 0.883 174 R HN 0.533 nan 8.270 nan 0.000 0.457 175 N N -0.105 118.542 118.700 -0.087 0.000 2.273 175 N HA 0.067 4.807 4.740 -0.000 0.000 0.231 175 N C 0.011 175.490 175.510 -0.052 0.000 1.134 175 N CA 0.486 53.498 53.050 -0.064 0.000 0.856 175 N CB 1.444 39.897 38.487 -0.057 0.000 1.068 175 N HN 0.267 nan 8.380 nan 0.000 0.510 176 G N 1.543 110.309 108.800 -0.057 0.000 2.324 176 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 176 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 176 G C 0.230 175.114 174.900 -0.026 0.000 1.079 176 G CA 0.133 45.210 45.100 -0.039 0.000 1.026 176 G HN 0.497 nan 8.290 nan 0.000 0.506 177 C N 1.213 120.492 119.300 -0.036 0.000 2.482 177 C HA 0.879 5.339 4.460 -0.000 0.000 0.378 177 C C 1.202 176.195 174.990 0.006 0.000 1.284 177 C CA 1.146 60.157 59.018 -0.012 0.000 1.826 177 C CB -0.156 27.572 27.740 -0.021 0.000 2.473 177 C HN 1.942 nan 8.230 nan 0.000 0.562 178 G N 5.725 114.538 108.800 0.022 0.000 2.341 178 G HA2 0.445 4.405 3.960 -0.000 0.000 0.299 178 G HA3 0.445 4.405 3.960 -0.000 0.000 0.299 178 G C -3.473 171.447 174.900 0.035 0.000 1.274 178 G CA -0.786 44.332 45.100 0.029 0.000 0.853 178 G HN 0.414 nan 8.290 nan 0.000 0.493 179 P HA 0.293 nan 4.420 nan 0.000 0.260 179 P C 1.064 178.382 177.300 0.030 0.000 1.172 179 P CA 2.364 65.484 63.100 0.033 0.000 0.760 179 P CB 0.835 32.551 31.700 0.028 0.000 0.773 180 G N 3.011 111.832 108.800 0.035 0.000 4.677 180 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 180 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 180 G C -0.236 174.686 174.900 0.037 0.000 1.506 180 G CA -0.430 44.688 45.100 0.031 0.000 1.016 180 G HN 0.514 nan 8.290 nan 0.000 0.653 181 K N 1.859 122.278 120.400 0.031 0.000 2.600 181 K HA 0.084 4.403 4.320 -0.000 0.000 0.280 181 K C 0.267 176.905 176.600 0.063 0.000 0.971 181 K CA 0.764 57.072 56.287 0.034 0.000 1.053 181 K CB 0.175 32.692 32.500 0.028 0.000 0.856 181 K HN 0.600 nan 8.250 nan 0.000 0.495 182 K N 2.319 122.755 120.400 0.060 0.000 2.419 182 K HA 0.213 4.533 4.320 -0.000 0.000 0.244 182 K C -0.455 176.253 176.600 0.179 0.000 1.045 182 K CA -0.486 55.863 56.287 0.103 0.000 1.004 182 K CB 1.020 33.498 32.500 -0.036 0.000 1.376 182 K HN 0.189 nan 8.250 nan 0.000 0.460 183 V N 1.377 121.408 119.914 0.195 0.000 2.775 183 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 183 V C 0.801 177.007 176.094 0.186 0.000 1.062 183 V CA -0.492 61.900 62.300 0.153 0.000 1.063 183 V CB 1.487 33.364 31.823 0.089 0.000 0.994 183 V HN 0.843 nan 8.190 nan 0.000 0.483 184 G N 4.344 113.112 108.800 -0.054 0.000 2.683 184 G HA2 0.638 4.598 3.960 -0.000 0.000 0.299 184 G HA3 0.638 4.598 3.960 -0.000 0.000 0.299 184 G C -1.099 173.643 174.900 -0.265 0.000 1.432 184 G CA -0.466 44.454 45.100 -0.300 0.000 0.978 184 G HN 0.393 nan 8.290 nan 0.000 0.513 185 I N 2.534 122.996 120.570 -0.180 0.000 2.336 185 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 185 I C -0.198 175.784 176.117 -0.225 0.000 0.991 185 I CA -1.068 60.130 61.300 -0.170 0.000 1.227 185 I CB 1.469 39.398 38.000 -0.119 0.000 1.366 185 I HN 0.043 nan 8.210 nan 0.000 0.466 186 V N 4.870 124.651 119.914 -0.221 0.000 2.334 186 V HA 0.759 4.878 4.120 -0.000 0.000 0.281 186 V C 0.387 176.371 176.094 -0.184 0.000 1.016 186 V CA -0.323 61.831 62.300 -0.245 0.000 0.832 186 V CB 1.137 32.809 31.823 -0.252 0.000 0.999 186 V HN 1.065 nan 8.190 nan 0.000 0.439 187 G N 4.816 113.505 108.800 -0.184 0.000 2.662 187 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.558 187 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.558 187 G C -0.679 174.132 174.900 -0.147 0.000 1.081 187 G CA -0.639 44.379 45.100 -0.137 0.000 1.261 187 G HN 0.811 nan 8.290 nan 0.000 0.559 188 L N 2.850 123.983 121.223 -0.150 0.000 2.803 188 L HA 0.555 4.895 4.340 -0.000 0.000 0.241 188 L C 1.261 177.963 176.870 -0.281 0.000 1.404 188 L CA 0.845 55.540 54.840 -0.242 0.000 1.211 188 L CB -0.622 41.322 42.059 -0.192 0.000 1.585 188 L HN 0.710 nan 8.230 nan 0.000 0.430 189 G N -0.809 107.881 108.800 -0.184 0.000 2.641 189 G HA2 0.416 4.376 3.960 -0.000 0.000 0.239 189 G HA3 0.416 4.376 3.960 -0.000 0.000 0.239 189 G C 0.879 175.714 174.900 -0.109 0.000 1.402 189 G CA -0.092 44.966 45.100 -0.070 0.000 1.046 189 G HN 0.357 nan 8.290 nan 0.000 0.565 190 G N -0.135 108.679 108.800 0.022 0.000 2.480 190 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 190 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 190 G C 1.686 176.576 174.900 -0.016 0.000 1.200 190 G CA 1.453 46.583 45.100 0.049 0.000 0.782 190 G HN 0.393 nan 8.290 nan 0.000 0.554 191 I N 1.859 122.422 120.570 -0.012 0.000 2.226 191 I HA 0.014 4.184 4.170 -0.000 0.000 0.245 191 I C 3.034 179.110 176.117 -0.067 0.000 1.100 191 I CA 1.268 62.559 61.300 -0.015 0.000 1.374 191 I CB -0.937 37.063 38.000 -0.000 0.000 1.057 191 I HN 0.171 nan 8.210 nan 0.000 0.413 192 G N -0.220 108.513 108.800 -0.113 0.000 2.432 192 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 192 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 192 G C 1.744 176.501 174.900 -0.238 0.000 1.135 192 G CA 1.112 46.113 45.100 -0.164 0.000 0.767 192 G HN 0.443 nan 8.290 nan 0.000 0.550 193 S N 0.572 116.074 115.700 -0.331 0.000 2.357 193 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 193 S C 2.365 176.815 174.600 -0.249 0.000 1.031 193 S CA 1.294 59.227 58.200 -0.444 0.000 0.982 193 S CB -0.265 62.547 63.200 -0.646 0.000 0.853 193 S HN 0.354 nan 8.310 nan 0.000 0.458 194 M N 1.423 120.945 119.600 -0.131 0.000 2.279 194 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 194 M C 2.340 178.616 176.300 -0.039 0.000 1.062 194 M CA 1.314 56.584 55.300 -0.050 0.000 1.099 194 M CB -0.783 31.818 32.600 0.002 0.000 1.394 194 M HN 0.450 nan 8.290 nan 0.000 0.426 195 G N 0.055 108.818 108.800 -0.060 0.000 2.414 195 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 195 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 195 G C 1.473 176.348 174.900 -0.042 0.000 1.188 195 G CA 1.385 46.463 45.100 -0.037 0.000 0.783 195 G HN 0.379 nan 8.290 nan 0.000 0.537 196 T N 1.856 116.356 114.554 -0.090 0.000 2.665 196 T HA -0.118 4.231 4.350 -0.000 0.000 0.268 196 T C 2.398 177.073 174.700 -0.041 0.000 1.035 196 T CA 1.279 63.334 62.100 -0.075 0.000 1.151 196 T CB -0.284 68.503 68.868 -0.136 0.000 0.862 196 T HN 0.171 nan 8.240 nan 0.000 0.438 197 L N 0.362 121.551 121.223 -0.056 0.000 1.961 197 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 197 L C 2.620 179.503 176.870 0.022 0.000 1.072 197 L CA 1.473 56.305 54.840 -0.012 0.000 0.749 197 L CB -0.802 41.252 42.059 -0.009 0.000 0.889 197 L HN 0.204 nan 8.230 nan 0.000 0.432 198 I N -0.379 120.210 120.570 0.031 0.000 2.248 198 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 198 I C 2.909 179.072 176.117 0.077 0.000 1.107 198 I CA 1.389 62.731 61.300 0.069 0.000 1.373 198 I CB -0.372 37.692 38.000 0.106 0.000 1.055 198 I HN 0.294 nan 8.210 nan 0.000 0.418 199 S N 0.587 116.320 115.700 0.054 0.000 2.348 199 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 199 S C 2.138 176.772 174.600 0.057 0.000 1.033 199 S CA 1.387 59.618 58.200 0.053 0.000 1.010 199 S CB -0.022 63.202 63.200 0.039 0.000 0.891 199 S HN 0.241 nan 8.310 nan 0.000 0.442 200 K N 1.430 121.859 120.400 0.049 0.000 2.026 200 K HA 0.040 4.360 4.320 -0.000 0.000 0.208 200 K C 2.362 178.994 176.600 0.052 0.000 1.048 200 K CA 1.281 57.598 56.287 0.051 0.000 0.929 200 K CB -1.219 31.307 32.500 0.043 0.000 0.713 200 K HN 0.420 nan 8.250 nan 0.000 0.439 201 A N 1.421 124.273 122.820 0.053 0.000 1.903 201 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 201 A C 2.221 179.841 177.584 0.061 0.000 1.191 201 A CA 2.262 54.332 52.037 0.054 0.000 0.638 201 A CB -0.591 18.441 19.000 0.054 0.000 0.823 201 A HN 0.311 nan 8.150 nan 0.000 0.451 202 M N -1.497 118.147 119.600 0.074 0.000 2.630 202 M HA 0.104 4.584 4.480 -0.000 0.000 0.254 202 M C 1.230 177.566 176.300 0.059 0.000 1.092 202 M CA 0.920 56.266 55.300 0.078 0.000 1.087 202 M CB -0.026 32.629 32.600 0.091 0.000 1.453 202 M HN 0.738 nan 8.290 nan 0.000 0.509 203 G N 0.847 109.680 108.800 0.055 0.000 2.164 203 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.212 203 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.212 203 G C -0.221 174.710 174.900 0.053 0.000 1.031 203 G CA -0.047 45.082 45.100 0.049 0.000 0.730 203 G HN 0.675 nan 8.290 nan 0.000 0.501 204 A N -0.236 122.621 122.820 0.061 0.000 2.355 204 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 204 A C 0.199 177.842 177.584 0.098 0.000 1.094 204 A CA -0.050 52.032 52.037 0.074 0.000 0.764 204 A CB 1.051 20.093 19.000 0.070 0.000 1.230 204 A HN 0.669 nan 8.150 nan 0.000 0.448 205 E N 1.576 121.847 120.200 0.119 0.000 2.493 205 E HA 0.188 4.538 4.350 -0.000 0.000 0.255 205 E C -0.575 176.172 176.600 0.245 0.000 0.999 205 E CA 0.547 57.040 56.400 0.156 0.000 0.934 205 E CB 0.307 30.118 29.700 0.186 0.000 0.940 205 E HN 0.541 nan 8.360 nan 0.000 0.473 206 T N 4.564 119.236 114.554 0.197 0.000 2.823 206 T HA 0.365 4.715 4.350 -0.000 0.000 0.279 206 T C -1.235 173.634 174.700 0.282 0.000 0.998 206 T CA -0.464 61.789 62.100 0.255 0.000 0.994 206 T CB 0.433 69.376 68.868 0.125 0.000 0.960 206 T HN 0.258 nan 8.240 nan 0.000 0.448 207 Y N 0.833 121.210 120.300 0.128 0.000 2.393 207 Y HA 0.587 5.136 4.550 -0.000 0.000 0.341 207 Y C -0.103 175.790 175.900 -0.011 0.000 0.988 207 Y CA -1.276 56.898 58.100 0.123 0.000 1.078 207 Y CB 1.429 40.033 38.460 0.241 0.000 1.203 207 Y HN 0.305 nan 8.280 nan 0.000 0.453 208 V N 5.217 125.194 119.914 0.105 0.000 2.398 208 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 208 V C -0.266 175.653 176.094 -0.290 0.000 1.026 208 V CA -0.757 61.510 62.300 -0.054 0.000 0.868 208 V CB 1.333 33.194 31.823 0.064 0.000 0.982 208 V HN 0.560 nan 8.190 nan 0.000 0.443 209 I N 4.273 124.622 120.570 -0.368 0.000 2.405 209 I HA 0.468 4.638 4.170 -0.000 0.000 0.280 209 I C 0.020 175.839 176.117 -0.498 0.000 1.027 209 I CA 0.162 61.133 61.300 -0.548 0.000 1.161 209 I CB 1.462 39.078 38.000 -0.640 0.000 1.300 209 I HN 0.582 nan 8.210 nan 0.000 0.463 210 S N 4.695 120.062 115.700 -0.556 0.000 2.599 210 S HA 0.491 4.961 4.470 -0.000 0.000 0.294 210 S C 1.103 175.506 174.600 -0.327 0.000 1.094 210 S CA -0.860 57.136 58.200 -0.340 0.000 0.931 210 S CB 1.575 64.684 63.200 -0.152 0.000 1.093 210 S HN 0.734 nan 8.310 nan 0.000 0.488 211 R N 1.278 121.660 120.500 -0.197 0.000 2.073 211 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 211 R C 1.087 177.355 176.300 -0.053 0.000 1.120 211 R CA 1.010 57.023 56.100 -0.145 0.000 0.967 211 R CB -0.951 29.293 30.300 -0.094 0.000 0.862 211 R HN 0.578 nan 8.270 nan 0.000 0.436 212 S N 0.079 115.784 115.700 0.009 0.000 2.686 212 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 212 S C 0.592 175.301 174.600 0.182 0.000 1.194 212 S CA -0.726 57.518 58.200 0.074 0.000 0.990 212 S CB 1.819 65.060 63.200 0.068 0.000 1.029 212 S HN 0.120 nan 8.310 nan 0.000 0.560 213 S N -0.389 115.420 115.700 0.182 0.000 2.539 213 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 213 S C 1.469 176.111 174.600 0.071 0.000 0.987 213 S CA -0.384 57.953 58.200 0.230 0.000 0.929 213 S CB -0.134 63.154 63.200 0.147 0.000 0.832 213 S HN 0.682 nan 8.310 nan 0.000 0.492 214 R N 3.199 123.754 120.500 0.091 0.000 2.196 214 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 214 R C 1.374 177.691 176.300 0.029 0.000 1.108 214 R CA 1.994 58.130 56.100 0.059 0.000 0.884 214 R CB -0.457 29.891 30.300 0.080 0.000 0.839 214 R HN 0.192 nan 8.270 nan 0.000 0.431 215 K N 0.545 120.993 120.400 0.081 0.000 2.585 215 K HA -0.116 4.204 4.320 -0.000 0.000 0.194 215 K C 1.912 178.406 176.600 -0.176 0.000 1.037 215 K CA 0.797 57.126 56.287 0.071 0.000 0.964 215 K CB -0.211 32.392 32.500 0.172 0.000 0.787 215 K HN 0.273 nan 8.250 nan 0.000 0.488 216 R N 2.133 122.319 120.500 -0.523 0.000 2.134 216 R HA -0.282 4.057 4.340 -0.000 0.000 0.248 216 R C 2.057 177.969 176.300 -0.647 0.000 1.143 216 R CA 2.197 57.485 56.100 -1.354 0.000 0.957 216 R CB -0.105 29.648 30.300 -0.912 0.000 0.867 216 R HN 0.342 nan 8.270 nan 0.000 0.441 217 E N -0.308 119.724 120.200 -0.279 0.000 2.072 217 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 217 E C 1.252 177.857 176.600 0.010 0.000 0.982 217 E CA 1.457 57.793 56.400 -0.106 0.000 0.803 217 E CB -0.001 29.680 29.700 -0.032 0.000 0.755 217 E HN 0.413 nan 8.360 nan 0.000 0.453 218 D N 0.869 121.322 120.400 0.087 0.000 2.104 218 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 218 D C 1.866 178.185 176.300 0.032 0.000 0.994 218 D CA 1.454 55.610 54.000 0.260 0.000 0.830 218 D CB -0.552 40.442 40.800 0.323 0.000 0.959 218 D HN 0.304 nan 8.370 nan 0.000 0.452 219 A N 1.357 124.135 122.820 -0.071 0.000 1.873 219 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 219 A C 2.122 179.690 177.584 -0.027 0.000 1.193 219 A CA 2.131 54.123 52.037 -0.074 0.000 0.629 219 A CB -0.533 18.493 19.000 0.043 0.000 0.826 219 A HN 0.112 nan 8.150 nan 0.000 0.447 220 M N -0.712 118.875 119.600 -0.021 0.000 2.279 220 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 220 M C 1.940 178.272 176.300 0.054 0.000 1.062 220 M CA 1.715 57.018 55.300 0.004 0.000 1.099 220 M CB -1.241 31.344 32.600 -0.024 0.000 1.394 220 M HN 0.535 nan 8.290 nan 0.000 0.426 221 K N 0.401 120.870 120.400 0.116 0.000 2.155 221 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 221 K C 1.836 178.590 176.600 0.257 0.000 1.052 221 K CA 0.822 57.243 56.287 0.223 0.000 0.948 221 K CB 0.085 32.823 32.500 0.397 0.000 0.728 221 K HN 0.242 nan 8.250 nan 0.000 0.448 222 M N -1.061 118.630 119.600 0.152 0.000 2.619 222 M HA 0.068 4.548 4.480 -0.000 0.000 0.251 222 M C 0.856 177.182 176.300 0.043 0.000 1.106 222 M CA 1.032 56.368 55.300 0.060 0.000 1.086 222 M CB 0.856 33.315 32.600 -0.236 0.000 1.465 222 M HN 0.500 nan 8.290 nan 0.000 0.506 223 G N 0.075 108.903 108.800 0.046 0.000 2.192 223 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.193 223 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.193 223 G C 0.197 175.111 174.900 0.023 0.000 0.999 223 G CA -0.237 44.886 45.100 0.038 0.000 0.659 223 G HN 0.638 nan 8.290 nan 0.000 0.503 224 A N 0.395 123.224 122.820 0.015 0.000 2.567 224 A HA 0.440 4.760 4.320 -0.000 0.000 0.240 224 A C 0.923 178.510 177.584 0.006 0.000 1.053 224 A CA 1.304 53.355 52.037 0.024 0.000 0.755 224 A CB 0.094 19.125 19.000 0.050 0.000 0.978 224 A HN 0.259 nan 8.150 nan 0.000 0.507 225 D N 0.064 120.452 120.400 -0.020 0.000 2.349 225 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 225 D C 0.347 176.582 176.300 -0.109 0.000 1.029 225 D CA 1.505 55.464 54.000 -0.068 0.000 0.879 225 D CB 0.056 40.807 40.800 -0.082 0.000 0.906 225 D HN 0.601 nan 8.370 nan 0.000 0.528 226 H N -1.419 117.521 119.070 -0.217 0.000 2.938 226 H HA 0.110 4.665 4.556 -0.000 0.000 0.273 226 H C -2.129 173.209 175.328 0.016 0.000 1.380 226 H CA -0.725 55.212 56.048 -0.184 0.000 1.314 226 H CB 0.112 29.557 29.762 -0.527 0.000 1.880 226 H HN -0.080 nan 8.280 nan 0.000 0.489 227 Y N 2.961 123.431 120.300 0.284 0.000 2.512 227 Y HA 0.677 5.226 4.550 -0.000 0.000 0.348 227 Y C -1.074 175.015 175.900 0.314 0.000 0.990 227 Y CA -0.602 57.620 58.100 0.204 0.000 1.033 227 Y CB 1.213 39.694 38.460 0.036 0.000 1.259 227 Y HN 0.506 nan 8.280 nan 0.000 0.461 228 I N 4.201 124.557 120.570 -0.357 0.000 2.619 228 I HA 0.654 4.824 4.170 -0.000 0.000 0.292 228 I C -1.063 174.736 176.117 -0.530 0.000 1.100 228 I CA -1.188 59.948 61.300 -0.274 0.000 1.043 228 I CB 2.210 39.979 38.000 -0.385 0.000 1.239 228 I HN 0.752 nan 8.210 nan 0.000 0.420 229 A N 4.017 126.701 122.820 -0.227 0.000 2.267 229 A HA 0.523 4.843 4.320 -0.000 0.000 0.315 229 A C 0.675 178.135 177.584 -0.206 0.000 1.297 229 A CA -0.414 51.503 52.037 -0.200 0.000 0.865 229 A CB 0.682 19.690 19.000 0.013 0.000 1.165 229 A HN 0.816 nan 8.150 nan 0.000 0.513 230 T N 2.623 116.965 114.554 -0.354 0.000 2.452 230 T HA -0.230 4.120 4.350 -0.000 0.000 0.251 230 T C 1.907 176.567 174.700 -0.066 0.000 1.232 230 T CA 2.243 64.139 62.100 -0.340 0.000 1.226 230 T CB -0.648 68.042 68.868 -0.296 0.000 0.864 230 T HN 0.553 nan 8.240 nan 0.000 0.399 231 L N 0.779 121.981 121.223 -0.036 0.000 2.081 231 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 231 L C 2.727 179.625 176.870 0.047 0.000 1.080 231 L CA 1.582 56.435 54.840 0.023 0.000 0.754 231 L CB -0.750 41.317 42.059 0.013 0.000 0.893 231 L HN 0.404 nan 8.230 nan 0.000 0.433 232 E N 0.020 120.244 120.200 0.039 0.000 2.107 232 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 232 E C 1.662 178.320 176.600 0.096 0.000 0.982 232 E CA 0.859 57.298 56.400 0.066 0.000 0.809 232 E CB 0.061 29.804 29.700 0.072 0.000 0.756 232 E HN 0.551 nan 8.360 nan 0.000 0.459 233 E N -0.002 120.269 120.200 0.119 0.000 2.479 233 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 233 E C 1.113 177.837 176.600 0.206 0.000 1.049 233 E CA 0.221 56.730 56.400 0.181 0.000 0.870 233 E CB 0.688 30.546 29.700 0.263 0.000 0.944 233 E HN 0.303 nan 8.360 nan 0.000 0.492 234 G N 2.811 111.720 108.800 0.182 0.000 3.181 234 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.322 234 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.322 234 G C 0.223 175.273 174.900 0.249 0.000 1.246 234 G CA 0.480 45.687 45.100 0.177 0.000 0.989 234 G HN 0.416 nan 8.290 nan 0.000 0.607 235 D N 1.522 122.043 120.400 0.202 0.000 2.493 235 D HA 0.274 4.914 4.640 -0.000 0.000 0.235 235 D C 1.603 178.021 176.300 0.195 0.000 1.117 235 D CA -0.102 53.984 54.000 0.144 0.000 0.930 235 D CB -0.500 40.332 40.800 0.054 0.000 1.010 235 D HN 0.570 nan 8.370 nan 0.000 0.514 236 W N 2.669 124.059 121.300 0.151 0.000 2.467 236 W HA 0.098 4.758 4.660 -0.000 0.000 0.275 236 W C 1.128 177.847 176.519 0.333 0.000 1.239 236 W CA 0.697 58.215 57.345 0.289 0.000 1.266 236 W CB -1.382 28.224 29.460 0.244 0.000 1.112 236 W HN 0.306 nan 8.180 nan 0.000 0.576 237 G N 1.185 109.639 108.800 -0.577 0.000 2.432 237 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 237 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 237 G C 1.482 176.359 174.900 -0.039 0.000 1.135 237 G CA 1.445 46.260 45.100 -0.474 0.000 0.767 237 G HN 0.295 nan 8.290 nan 0.000 0.550 238 E N 0.914 121.109 120.200 -0.008 0.000 2.016 238 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 238 E C 2.324 178.971 176.600 0.079 0.000 0.985 238 E CA 1.234 57.664 56.400 0.050 0.000 0.802 238 E CB -0.424 29.279 29.700 0.005 0.000 0.762 238 E HN 0.339 nan 8.360 nan 0.000 0.448 239 K N -0.869 119.566 120.400 0.059 0.000 2.059 239 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 239 K C 0.652 177.150 176.600 -0.170 0.000 1.050 239 K CA 1.610 57.847 56.287 -0.085 0.000 0.927 239 K CB -0.244 32.163 32.500 -0.154 0.000 0.714 239 K HN 0.246 nan 8.250 nan 0.000 0.447 240 Y N -0.030 120.343 120.300 0.122 0.000 2.811 240 Y HA 0.162 4.711 4.550 -0.000 0.000 0.330 240 Y C -0.193 175.717 175.900 0.018 0.000 1.081 240 Y CA -1.118 57.017 58.100 0.059 0.000 1.408 240 Y CB -0.426 38.086 38.460 0.087 0.000 1.235 240 Y HN -0.014 nan 8.280 nan 0.000 0.529 241 F N 2.399 122.360 119.950 0.019 0.000 2.623 241 F HA 0.068 4.595 4.527 -0.000 0.000 0.383 241 F C 0.925 176.702 175.800 -0.039 0.000 1.077 241 F CA 0.028 58.014 58.000 -0.023 0.000 1.268 241 F CB 0.349 39.326 39.000 -0.039 0.000 1.053 241 F HN 0.404 nan 8.300 nan 0.000 0.571 242 D N 3.494 123.384 120.400 -0.849 0.000 2.718 242 D HA -0.245 4.395 4.640 -0.000 0.000 0.242 242 D C 0.356 176.450 176.300 -0.343 0.000 1.123 242 D CA 1.395 54.978 54.000 -0.695 0.000 0.690 242 D CB -1.025 39.278 40.800 -0.828 0.000 1.059 242 D HN 0.816 nan 8.370 nan 0.000 0.429 243 T N -1.438 112.910 114.554 -0.343 0.000 3.125 243 T HA 0.272 4.622 4.350 -0.000 0.000 0.252 243 T C 0.473 174.872 174.700 -0.502 0.000 0.981 243 T CA -0.083 61.742 62.100 -0.459 0.000 1.069 243 T CB -0.071 68.371 68.868 -0.710 0.000 1.091 243 T HN 0.099 nan 8.240 nan 0.000 0.460 244 F N 2.859 122.674 119.950 -0.224 0.000 2.443 244 F HA 0.380 4.907 4.527 -0.000 0.000 0.353 244 F C 1.048 176.765 175.800 -0.140 0.000 1.101 244 F CA -0.723 57.153 58.000 -0.207 0.000 1.226 244 F CB 0.829 39.705 39.000 -0.207 0.000 1.140 244 F HN 0.161 nan 8.300 nan 0.000 0.557 245 D N 1.069 121.521 120.400 0.085 0.000 2.262 245 D HA 0.101 4.741 4.640 -0.000 0.000 0.212 245 D C -0.207 176.113 176.300 0.032 0.000 0.964 245 D CA 0.782 54.799 54.000 0.028 0.000 0.875 245 D CB 0.241 41.048 40.800 0.011 0.000 0.996 245 D HN 0.213 nan 8.370 nan 0.000 0.497 246 L N 0.032 121.285 121.223 0.050 0.000 2.409 246 L HA 0.555 4.894 4.340 -0.000 0.000 0.262 246 L C -1.918 174.916 176.870 -0.060 0.000 0.992 246 L CA -0.759 54.080 54.840 -0.002 0.000 0.817 246 L CB 2.174 44.226 42.059 -0.012 0.000 1.350 246 L HN -0.124 nan 8.230 nan 0.000 0.411 247 I N 4.709 125.214 120.570 -0.108 0.000 2.563 247 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 247 I C -1.215 174.827 176.117 -0.126 0.000 1.123 247 I CA -0.663 60.518 61.300 -0.198 0.000 1.059 247 I CB 2.133 39.972 38.000 -0.270 0.000 1.229 247 I HN 0.252 nan 8.210 nan 0.000 0.442 248 V N 7.094 126.937 119.914 -0.118 0.000 2.350 248 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 248 V C 0.241 176.278 176.094 -0.094 0.000 1.028 248 V CA -0.644 61.609 62.300 -0.078 0.000 0.860 248 V CB 1.580 33.368 31.823 -0.057 0.000 0.990 248 V HN 0.358 nan 8.190 nan 0.000 0.453 249 V N 4.442 124.312 119.914 -0.075 0.000 2.546 249 V HA 0.176 4.296 4.120 -0.000 0.000 0.284 249 V C 0.633 176.690 176.094 -0.062 0.000 1.050 249 V CA -0.115 62.133 62.300 -0.086 0.000 0.981 249 V CB 1.312 33.089 31.823 -0.078 0.000 0.990 249 V HN 1.104 nan 8.190 nan 0.000 0.474 250 C N 2.904 122.158 119.300 -0.076 0.000 3.642 250 C HA 0.540 5.000 4.460 -0.000 0.000 0.305 250 C C 1.494 176.454 174.990 -0.050 0.000 1.492 250 C CA -0.089 58.896 59.018 -0.055 0.000 1.809 250 C CB -0.736 26.967 27.740 -0.063 0.000 2.639 250 C HN 0.961 nan 8.230 nan 0.000 0.672 251 A N 1.101 123.882 122.820 -0.064 0.000 2.192 251 A HA 0.241 4.561 4.320 -0.000 0.000 0.285 251 A C 2.071 179.639 177.584 -0.025 0.000 1.515 251 A CA 1.133 53.138 52.037 -0.054 0.000 0.885 251 A CB -0.773 18.181 19.000 -0.077 0.000 1.274 251 A HN 0.297 nan 8.150 nan 0.000 0.553 252 S N -1.906 113.781 115.700 -0.022 0.000 2.353 252 S HA 0.019 4.489 4.470 -0.000 0.000 0.222 252 S C 0.949 175.546 174.600 -0.005 0.000 1.035 252 S CA 1.853 60.050 58.200 -0.005 0.000 1.025 252 S CB -0.313 62.878 63.200 -0.015 0.000 0.902 252 S HN 1.272 nan 8.310 nan 0.000 0.440 253 S N -2.493 113.195 115.700 -0.019 0.000 2.655 253 S HA 0.367 4.837 4.470 -0.000 0.000 0.266 253 S C -0.041 174.550 174.600 -0.014 0.000 1.149 253 S CA -0.161 58.027 58.200 -0.019 0.000 0.818 253 S CB 0.302 63.493 63.200 -0.014 0.000 1.130 253 S HN 0.367 nan 8.310 nan 0.000 0.476 254 L N 1.818 123.045 121.223 0.007 0.000 2.109 254 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 254 L C 2.169 179.119 176.870 0.133 0.000 1.086 254 L CA 2.308 57.188 54.840 0.068 0.000 0.760 254 L CB -0.485 41.636 42.059 0.104 0.000 0.910 254 L HN 0.946 nan 8.230 nan 0.000 0.437 255 T N -4.652 109.969 114.554 0.112 0.000 3.284 255 T HA -0.003 4.346 4.350 -0.000 0.000 0.252 255 T C 0.590 175.347 174.700 0.096 0.000 1.144 255 T CA 0.822 63.012 62.100 0.151 0.000 1.021 255 T CB -0.470 68.451 68.868 0.087 0.000 0.984 255 T HN 0.391 nan 8.240 nan 0.000 0.545 256 D N 0.192 120.607 120.400 0.025 0.000 2.407 256 D HA 0.240 4.880 4.640 -0.000 0.000 0.208 256 D C 0.187 176.431 176.300 -0.094 0.000 1.083 256 D CA -0.343 53.646 54.000 -0.018 0.000 0.844 256 D CB 0.257 41.041 40.800 -0.026 0.000 0.967 256 D HN 0.343 nan 8.370 nan 0.000 0.506 257 I N 2.352 122.793 120.570 -0.214 0.000 2.691 257 I HA -0.067 4.103 4.170 -0.000 0.000 0.288 257 I C 0.570 176.330 176.117 -0.595 0.000 1.143 257 I CA 0.267 61.261 61.300 -0.509 0.000 1.364 257 I CB -0.417 36.980 38.000 -1.005 0.000 1.435 257 I HN 0.027 nan 8.210 nan 0.000 0.551 258 D N 6.998 127.249 120.400 -0.247 0.000 2.422 258 D HA -0.074 4.566 4.640 -0.000 0.000 0.263 258 D C 1.033 177.229 176.300 -0.175 0.000 1.334 258 D CA 0.019 53.951 54.000 -0.113 0.000 1.105 258 D CB 0.119 40.930 40.800 0.018 0.000 1.107 258 D HN 0.313 nan 8.370 nan 0.000 0.522 259 F N 1.622 121.574 119.950 0.003 0.000 2.546 259 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 259 F C 2.226 178.003 175.800 -0.039 0.000 1.120 259 F CA 0.177 58.163 58.000 -0.025 0.000 1.456 259 F CB -0.145 38.836 39.000 -0.032 0.000 1.088 259 F HN 0.306 nan 8.300 nan 0.000 0.572 260 N N 0.188 118.953 118.700 0.108 0.000 2.521 260 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 260 N C 1.240 176.741 175.510 -0.016 0.000 1.146 260 N CA 0.877 53.960 53.050 0.056 0.000 0.893 260 N CB 0.280 38.798 38.487 0.052 0.000 0.975 260 N HN 0.364 nan 8.380 nan 0.000 0.451 261 I N -1.882 118.636 120.570 -0.086 0.000 3.680 261 I HA 0.025 4.195 4.170 -0.000 0.000 0.261 261 I C 2.002 177.844 176.117 -0.457 0.000 1.121 261 I CA -0.105 61.041 61.300 -0.257 0.000 1.429 261 I CB -0.428 37.399 38.000 -0.288 0.000 1.719 261 I HN -0.166 nan 8.210 nan 0.000 0.413 262 M N 2.823 122.159 119.600 -0.440 0.000 2.147 262 M HA -0.209 4.271 4.480 -0.000 0.000 0.253 262 M C -0.885 175.230 176.300 -0.308 0.000 1.075 262 M CA 2.937 57.951 55.300 -0.477 0.000 1.085 262 M CB -1.018 31.506 32.600 -0.127 0.000 1.305 262 M HN -0.000 nan 8.290 nan 0.000 0.409 263 P HA -0.214 nan 4.420 nan 0.000 0.215 263 P C 1.036 178.284 177.300 -0.086 0.000 1.157 263 P CA 1.635 64.712 63.100 -0.040 0.000 0.874 263 P CB -0.256 31.478 31.700 0.058 0.000 0.790 264 K N -0.329 120.008 120.400 -0.105 0.000 2.144 264 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 264 K C 1.819 178.349 176.600 -0.117 0.000 1.047 264 K CA 1.793 58.050 56.287 -0.050 0.000 0.927 264 K CB -0.611 31.871 32.500 -0.030 0.000 0.716 264 K HN 0.032 nan 8.250 nan 0.000 0.454 265 A N 0.179 122.900 122.820 -0.165 0.000 2.235 265 A HA 0.041 4.361 4.320 -0.000 0.000 0.208 265 A C 0.438 178.023 177.584 0.002 0.000 1.172 265 A CA 0.333 52.340 52.037 -0.049 0.000 0.786 265 A CB -0.053 18.995 19.000 0.081 0.000 0.804 265 A HN 0.151 nan 8.150 nan 0.000 0.479 266 M N 1.431 120.994 119.600 -0.062 0.000 2.180 266 M HA 0.219 4.699 4.480 -0.000 0.000 0.358 266 M C 0.191 176.397 176.300 -0.157 0.000 1.233 266 M CA -0.394 54.882 55.300 -0.039 0.000 1.114 266 M CB 0.854 33.438 32.600 -0.026 0.000 1.594 266 M HN 0.378 nan 8.290 nan 0.000 0.467 267 K N 1.180 121.495 120.400 -0.142 0.000 2.258 267 K HA 0.405 4.725 4.320 -0.000 0.000 0.264 267 K C -0.499 176.027 176.600 -0.124 0.000 1.007 267 K CA -0.831 55.346 56.287 -0.183 0.000 0.941 267 K CB 0.279 32.693 32.500 -0.143 0.000 0.966 267 K HN 0.325 nan 8.250 nan 0.000 0.480 268 V N 2.522 122.364 119.914 -0.119 0.000 2.555 268 V HA 0.033 4.153 4.120 -0.000 0.000 0.299 268 V C 1.459 177.522 176.094 -0.052 0.000 1.012 268 V CA 1.959 64.217 62.300 -0.071 0.000 1.180 268 V CB -0.377 31.416 31.823 -0.051 0.000 0.887 268 V HN 1.149 nan 8.190 nan 0.000 0.476 269 G N 3.730 112.505 108.800 -0.041 0.000 2.201 269 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.212 269 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.212 269 G C 0.575 175.457 174.900 -0.030 0.000 0.994 269 G CA -0.132 44.948 45.100 -0.033 0.000 0.644 269 G HN 1.366 nan 8.290 nan 0.000 0.508 270 G N 0.160 108.941 108.800 -0.032 0.000 2.484 270 G HA2 0.441 4.401 3.960 -0.000 0.000 0.235 270 G HA3 0.441 4.401 3.960 -0.000 0.000 0.235 270 G C 0.095 174.987 174.900 -0.013 0.000 1.282 270 G CA -0.016 45.073 45.100 -0.018 0.000 0.857 270 G HN 0.585 nan 8.290 nan 0.000 0.571 271 R N 1.257 121.751 120.500 -0.011 0.000 2.439 271 R HA 0.290 4.630 4.340 -0.000 0.000 0.310 271 R C -0.795 175.496 176.300 -0.014 0.000 0.955 271 R CA -0.910 55.182 56.100 -0.013 0.000 0.853 271 R CB 1.974 32.260 30.300 -0.024 0.000 1.171 271 R HN 0.273 nan 8.270 nan 0.000 0.449 272 I N 4.417 124.990 120.570 0.006 0.000 2.306 272 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 272 I C -0.088 176.041 176.117 0.022 0.000 1.036 272 I CA -0.652 60.653 61.300 0.008 0.000 1.221 272 I CB 1.329 39.363 38.000 0.056 0.000 1.385 272 I HN 0.304 nan 8.210 nan 0.000 0.472 273 V N 5.253 125.167 119.914 -0.000 0.000 2.384 273 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 273 V C 0.515 176.630 176.094 0.035 0.000 1.020 273 V CA -0.518 61.794 62.300 0.021 0.000 0.850 273 V CB 1.689 33.512 31.823 0.001 0.000 0.987 273 V HN 0.809 nan 8.190 nan 0.000 0.436 274 S N 3.913 119.666 115.700 0.088 0.000 2.586 274 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 274 S C 0.459 175.122 174.600 0.106 0.000 1.281 274 S CA -0.408 57.839 58.200 0.079 0.000 1.035 274 S CB 0.919 64.178 63.200 0.099 0.000 0.962 274 S HN 0.672 nan 8.310 nan 0.000 0.512 275 I N 2.566 123.163 120.570 0.045 0.000 4.154 275 I HA 0.159 4.329 4.170 -0.000 0.000 0.334 275 I C 0.044 176.161 176.117 -0.000 0.000 1.371 275 I CA 0.053 61.382 61.300 0.049 0.000 1.110 275 I CB 0.575 38.591 38.000 0.026 0.000 1.085 275 I HN 0.502 nan 8.210 nan 0.000 0.398 276 S N 1.346 117.022 115.700 -0.040 0.000 2.617 276 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 276 S C -0.025 174.452 174.600 -0.205 0.000 1.292 276 S CA -0.298 57.858 58.200 -0.075 0.000 1.010 276 S CB 1.415 64.585 63.200 -0.050 0.000 0.944 276 S HN 0.060 nan 8.310 nan 0.000 0.536 277 I N 2.631 123.088 120.570 -0.189 0.000 2.312 277 I HA 0.320 4.489 4.170 -0.000 0.000 0.290 277 I C -2.294 173.678 176.117 -0.243 0.000 1.008 277 I CA -2.043 59.053 61.300 -0.341 0.000 1.226 277 I CB 0.738 38.613 38.000 -0.208 0.000 1.371 277 I HN 0.347 nan 8.210 nan 0.000 0.468 278 P HA 0.210 nan 4.420 nan 0.000 0.274 278 P C -0.688 176.560 177.300 -0.087 0.000 1.237 278 P CA -0.601 62.404 63.100 -0.159 0.000 0.793 278 P CB 0.549 32.161 31.700 -0.148 0.000 0.977 279 E N 0.690 120.878 120.200 -0.020 0.000 2.384 279 E HA -0.036 4.314 4.350 -0.000 0.000 0.266 279 E C 0.938 177.566 176.600 0.045 0.000 1.012 279 E CA 0.088 56.506 56.400 0.030 0.000 0.901 279 E CB 0.275 30.004 29.700 0.047 0.000 0.967 279 E HN 0.393 nan 8.360 nan 0.000 0.435 280 Q N 1.279 121.137 119.800 0.095 0.000 2.389 280 Q HA -0.195 4.145 4.340 -0.000 0.000 0.213 280 Q C -0.222 175.721 176.000 -0.096 0.000 0.989 280 Q CA 1.240 57.088 55.803 0.074 0.000 0.891 280 Q CB -0.170 28.704 28.738 0.227 0.000 0.923 280 Q HN 0.425 nan 8.270 nan 0.000 0.455 281 H N -1.639 117.426 119.070 -0.010 0.000 2.974 281 H HA 0.253 4.809 4.556 -0.000 0.000 0.285 281 H C -0.368 174.954 175.328 -0.009 0.000 1.227 281 H CA -0.317 55.727 56.048 -0.008 0.000 1.569 281 H CB 0.841 30.599 29.762 -0.007 0.000 1.648 281 H HN 0.077 nan 8.280 nan 0.000 0.521 282 E N 1.909 122.143 120.200 0.056 0.000 2.467 282 E HA 0.188 4.538 4.350 -0.000 0.000 0.213 282 E C -0.407 176.205 176.600 0.020 0.000 0.823 282 E CA -0.091 56.330 56.400 0.035 0.000 1.233 282 E CB 0.728 30.439 29.700 0.018 0.000 1.233 282 E HN 0.356 nan 8.360 nan 0.000 0.585 283 M N 1.573 121.176 119.600 0.004 0.000 4.046 283 M HA -0.217 4.263 4.480 -0.000 0.000 0.157 283 M C -1.045 175.249 176.300 -0.010 0.000 1.532 283 M CA 0.805 56.100 55.300 -0.009 0.000 1.097 283 M CB -0.709 31.890 32.600 -0.002 0.000 1.346 283 M HN 0.231 nan 8.290 nan 0.000 0.191 284 L N 2.831 124.036 121.223 -0.031 0.000 2.362 284 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 284 L C -0.211 176.611 176.870 -0.081 0.000 1.002 284 L CA -0.311 54.503 54.840 -0.044 0.000 0.818 284 L CB 2.232 44.253 42.059 -0.063 0.000 1.298 284 L HN 0.783 nan 8.230 nan 0.000 0.420 285 S N 5.193 120.845 115.700 -0.080 0.000 2.774 285 S HA 0.598 5.068 4.470 -0.000 0.000 0.297 285 S C -0.687 173.837 174.600 -0.128 0.000 1.143 285 S CA -0.478 57.663 58.200 -0.099 0.000 1.090 285 S CB 1.040 64.203 63.200 -0.062 0.000 1.019 285 S HN 0.377 nan 8.310 nan 0.000 0.482 286 L N 1.633 122.736 121.223 -0.200 0.000 2.303 286 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 286 L C -0.040 176.677 176.870 -0.256 0.000 1.011 286 L CA -1.388 53.309 54.840 -0.237 0.000 0.818 286 L CB 1.048 42.875 42.059 -0.387 0.000 1.326 286 L HN 0.261 nan 8.230 nan 0.000 0.435 287 K N 1.514 121.719 120.400 -0.325 0.000 2.414 287 K HA 0.077 4.397 4.320 -0.000 0.000 0.272 287 K C -1.720 174.578 176.600 -0.504 0.000 0.993 287 K CA -0.995 54.967 56.287 -0.542 0.000 0.964 287 K CB 0.446 32.348 32.500 -0.997 0.000 0.925 287 K HN 0.162 nan 8.250 nan 0.000 0.487 288 P HA -0.148 nan 4.420 nan 0.000 0.218 288 P C -0.159 177.063 177.300 -0.130 0.000 1.146 288 P CA 1.284 64.267 63.100 -0.195 0.000 0.813 288 P CB 0.018 31.680 31.700 -0.063 0.000 0.778 289 Y N -4.006 116.274 120.300 -0.034 0.000 2.658 289 Y HA 0.620 5.170 4.550 -0.000 0.000 0.276 289 Y C 1.769 177.656 175.900 -0.022 0.000 1.167 289 Y CA -0.631 57.453 58.100 -0.026 0.000 1.230 289 Y CB -0.984 37.466 38.460 -0.017 0.000 1.144 289 Y HN -0.251 nan 8.280 nan 0.000 0.529 290 G N 1.511 110.196 108.800 -0.191 0.000 2.394 290 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 290 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 290 G C 0.829 175.726 174.900 -0.006 0.000 1.176 290 G CA 0.319 45.363 45.100 -0.094 0.000 0.786 290 G HN 0.404 nan 8.290 nan 0.000 0.533 291 L N 1.382 122.578 121.223 -0.044 0.000 2.873 291 L HA 0.252 4.592 4.340 -0.000 0.000 0.236 291 L C 0.644 177.518 176.870 0.007 0.000 1.375 291 L CA -0.308 54.523 54.840 -0.015 0.000 1.239 291 L CB -0.001 42.022 42.059 -0.059 0.000 1.603 291 L HN 0.049 nan 8.230 nan 0.000 0.430 292 K N 2.310 122.732 120.400 0.038 0.000 2.351 292 K HA 0.224 4.543 4.320 -0.000 0.000 0.287 292 K C 1.100 177.710 176.600 0.017 0.000 1.068 292 K CA 0.715 57.028 56.287 0.042 0.000 0.998 292 K CB 0.203 32.746 32.500 0.073 0.000 0.968 292 K HN 0.494 nan 8.250 nan 0.000 0.464 293 A N 2.137 124.959 122.820 0.004 0.000 2.899 293 A HA -0.139 4.180 4.320 -0.000 0.000 0.257 293 A C -0.361 177.213 177.584 -0.015 0.000 1.335 293 A CA 0.958 52.990 52.037 -0.010 0.000 0.924 293 A CB -1.845 17.147 19.000 -0.013 0.000 1.105 293 A HN 0.391 nan 8.150 nan 0.000 0.765 294 V N 1.295 121.204 119.914 -0.008 0.000 2.531 294 V HA 0.667 4.787 4.120 -0.000 0.000 0.301 294 V C 0.624 176.715 176.094 -0.004 0.000 1.034 294 V CA -0.042 62.256 62.300 -0.003 0.000 0.865 294 V CB 1.969 33.801 31.823 0.014 0.000 0.995 294 V HN 1.181 nan 8.190 nan 0.000 0.424 295 S N 5.754 121.450 115.700 -0.008 0.000 2.713 295 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 295 S C -0.628 173.978 174.600 0.010 0.000 1.161 295 S CA -0.653 57.537 58.200 -0.016 0.000 0.999 295 S CB 2.038 65.219 63.200 -0.031 0.000 1.039 295 S HN 0.613 nan 8.310 nan 0.000 0.548 296 I N 1.553 122.125 120.570 0.003 0.000 2.680 296 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 296 I C -0.998 175.131 176.117 0.019 0.000 1.244 296 I CA 0.291 61.620 61.300 0.048 0.000 1.042 296 I CB 1.489 39.550 38.000 0.100 0.000 1.277 296 I HN 1.236 nan 8.210 nan 0.000 0.423 297 S N 6.543 122.266 115.700 0.039 0.000 2.655 297 S HA 0.681 5.151 4.470 -0.000 0.000 0.266 297 S C -1.494 173.156 174.600 0.082 0.000 1.149 297 S CA -0.774 57.431 58.200 0.008 0.000 0.818 297 S CB 2.069 65.216 63.200 -0.089 0.000 1.130 297 S HN 0.781 nan 8.310 nan 0.000 0.476 298 Y N -0.519 119.771 120.300 -0.017 0.000 2.570 298 Y HA 0.887 5.437 4.550 -0.000 0.000 0.345 298 Y C -0.328 175.579 175.900 0.011 0.000 1.014 298 Y CA -0.718 57.380 58.100 -0.004 0.000 1.063 298 Y CB 1.444 39.904 38.460 -0.001 0.000 1.272 298 Y HN 0.958 nan 8.280 nan 0.000 0.477 299 S N 1.484 117.322 115.700 0.229 0.000 2.607 299 S HA 0.901 5.371 4.470 -0.000 0.000 0.303 299 S C -1.185 173.568 174.600 0.255 0.000 1.086 299 S CA -0.211 58.096 58.200 0.179 0.000 0.995 299 S CB 1.034 64.303 63.200 0.115 0.000 1.084 299 S HN 1.397 nan 8.310 nan 0.000 0.507 300 A N 3.871 126.796 122.820 0.175 0.000 2.332 300 A HA 0.684 5.004 4.320 -0.000 0.000 0.300 300 A C 0.542 178.051 177.584 -0.125 0.000 1.153 300 A CA -0.759 51.269 52.037 -0.014 0.000 0.764 300 A CB -0.263 18.633 19.000 -0.174 0.000 1.174 300 A HN 1.312 nan 8.150 nan 0.000 0.467 301 L N 1.195 122.386 121.223 -0.053 0.000 5.840 301 L HA -0.295 4.045 4.340 -0.000 0.000 0.053 301 L C 0.924 177.787 176.870 -0.010 0.000 2.327 301 L CA 1.149 55.969 54.840 -0.032 0.000 1.715 301 L CB -1.456 40.579 42.059 -0.041 0.000 2.706 301 L HN 1.473 nan 8.230 nan 0.000 0.957 302 G N -1.369 107.422 108.800 -0.015 0.000 2.466 302 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 302 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 302 G C -1.024 173.887 174.900 0.018 0.000 1.460 302 G CA 0.017 45.131 45.100 0.024 0.000 0.791 302 G HN 1.046 nan 8.290 nan 0.000 0.505 303 S N 0.075 115.794 115.700 0.032 0.000 2.603 303 S HA 0.371 4.841 4.470 -0.000 0.000 0.268 303 S C 1.943 176.526 174.600 -0.028 0.000 1.317 303 S CA -0.038 58.164 58.200 0.003 0.000 1.012 303 S CB 1.054 64.265 63.200 0.019 0.000 0.926 303 S HN 1.455 nan 8.310 nan 0.000 0.539 304 I N -0.023 120.473 120.570 -0.123 0.000 2.264 304 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 304 I C 2.017 178.073 176.117 -0.102 0.000 1.111 304 I CA 1.818 63.015 61.300 -0.171 0.000 1.382 304 I CB -1.825 35.946 38.000 -0.382 0.000 1.060 304 I HN 0.952 nan 8.210 nan 0.000 0.418 305 K N 1.341 121.693 120.400 -0.079 0.000 2.059 305 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 305 K C 2.025 178.638 176.600 0.023 0.000 1.050 305 K CA 2.383 58.651 56.287 -0.032 0.000 0.927 305 K CB -0.099 32.394 32.500 -0.012 0.000 0.714 305 K HN 0.576 nan 8.250 nan 0.000 0.447 306 E N 0.413 120.657 120.200 0.074 0.000 2.072 306 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 306 E C 2.052 178.723 176.600 0.119 0.000 0.982 306 E CA 0.913 57.445 56.400 0.219 0.000 0.803 306 E CB -0.170 29.685 29.700 0.258 0.000 0.755 306 E HN 0.206 nan 8.360 nan 0.000 0.453 307 L N 2.039 123.285 121.223 0.038 0.000 2.081 307 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 307 L C 1.651 178.469 176.870 -0.086 0.000 1.080 307 L CA 1.739 56.562 54.840 -0.029 0.000 0.754 307 L CB -0.499 41.543 42.059 -0.029 0.000 0.893 307 L HN 0.044 nan 8.230 nan 0.000 0.433 308 N N -0.686 117.970 118.700 -0.073 0.000 2.135 308 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 308 N C 1.823 177.271 175.510 -0.102 0.000 1.027 308 N CA 1.359 54.363 53.050 -0.077 0.000 0.849 308 N CB -0.173 38.277 38.487 -0.062 0.000 1.002 308 N HN 0.531 nan 8.380 nan 0.000 0.425 309 Q N 0.472 120.219 119.800 -0.089 0.000 2.062 309 Q HA -0.183 4.157 4.340 -0.000 0.000 0.209 309 Q C 2.053 177.869 176.000 -0.306 0.000 0.996 309 Q CA 1.326 57.063 55.803 -0.109 0.000 0.859 309 Q CB -0.269 28.495 28.738 0.044 0.000 0.920 309 Q HN 0.189 nan 8.270 nan 0.000 0.415 310 L N 0.670 121.528 121.223 -0.608 0.000 2.013 310 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 310 L C 1.950 178.631 176.870 -0.315 0.000 1.073 310 L CA 1.744 56.141 54.840 -0.739 0.000 0.753 310 L CB -0.689 40.940 42.059 -0.717 0.000 0.890 310 L HN 0.263 nan 8.230 nan 0.000 0.432 311 L N -0.495 120.609 121.223 -0.199 0.000 1.989 311 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 311 L C 2.677 179.496 176.870 -0.085 0.000 1.071 311 L CA 2.060 56.836 54.840 -0.106 0.000 0.749 311 L CB -0.752 41.265 42.059 -0.070 0.000 0.890 311 L HN 0.372 nan 8.230 nan 0.000 0.431 312 K N 0.349 120.697 120.400 -0.085 0.000 2.074 312 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 312 K C 2.171 178.741 176.600 -0.050 0.000 1.048 312 K CA 1.713 57.967 56.287 -0.054 0.000 0.926 312 K CB -0.187 32.287 32.500 -0.044 0.000 0.713 312 K HN 0.098 nan 8.250 nan 0.000 0.444 313 L N 0.851 122.024 121.223 -0.083 0.000 1.994 313 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 313 L C 2.066 178.912 176.870 -0.041 0.000 1.071 313 L CA 1.447 56.252 54.840 -0.059 0.000 0.745 313 L CB -0.481 41.520 42.059 -0.097 0.000 0.892 313 L HN 0.034 nan 8.230 nan 0.000 0.431 314 V N -0.879 118.999 119.914 -0.060 0.000 2.392 314 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 314 V C 2.746 178.835 176.094 -0.008 0.000 1.059 314 V CA 1.804 64.088 62.300 -0.028 0.000 1.051 314 V CB -0.801 31.002 31.823 -0.033 0.000 0.658 314 V HN 0.647 nan 8.190 nan 0.000 0.455 315 S N -0.551 115.140 115.700 -0.014 0.000 2.349 315 S HA -0.235 4.235 4.470 -0.000 0.000 0.216 315 S C 1.922 176.525 174.600 0.005 0.000 1.033 315 S CA 2.070 60.269 58.200 -0.002 0.000 1.021 315 S CB -0.230 62.966 63.200 -0.007 0.000 0.968 315 S HN 0.711 nan 8.310 nan 0.000 0.426 316 E N 0.642 120.843 120.200 0.001 0.000 2.013 316 E HA -0.132 4.218 4.350 -0.000 0.000 0.202 316 E C 1.938 178.546 176.600 0.014 0.000 1.018 316 E CA 1.222 57.627 56.400 0.008 0.000 0.834 316 E CB -0.126 29.578 29.700 0.006 0.000 0.770 316 E HN 0.263 nan 8.360 nan 0.000 0.459 317 K N 1.358 121.767 120.400 0.016 0.000 2.616 317 K HA -0.089 4.231 4.320 -0.000 0.000 0.192 317 K C -0.514 176.103 176.600 0.028 0.000 1.031 317 K CA 0.395 56.696 56.287 0.024 0.000 1.004 317 K CB -0.677 31.839 32.500 0.027 0.000 0.810 317 K HN 0.220 nan 8.250 nan 0.000 0.497 318 D N 1.385 121.799 120.400 0.024 0.000 3.284 318 D HA -0.176 4.464 4.640 -0.000 0.000 0.205 318 D C -0.621 175.703 176.300 0.040 0.000 1.175 318 D CA 0.387 54.405 54.000 0.030 0.000 0.970 318 D CB -0.237 40.582 40.800 0.031 0.000 0.803 318 D HN 0.148 nan 8.370 nan 0.000 0.386 319 I N 0.625 121.219 120.570 0.040 0.000 2.493 319 I HA 0.443 4.613 4.170 -0.000 0.000 0.298 319 I C 0.165 176.322 176.117 0.068 0.000 0.998 319 I CA -0.806 60.528 61.300 0.058 0.000 1.137 319 I CB 1.616 39.646 38.000 0.050 0.000 1.310 319 I HN 0.270 nan 8.210 nan 0.000 0.445 320 K N 7.493 127.954 120.400 0.102 0.000 2.507 320 K HA 0.516 4.836 4.320 -0.000 0.000 0.253 320 K C -0.407 176.314 176.600 0.202 0.000 0.969 320 K CA -0.556 55.800 56.287 0.115 0.000 0.908 320 K CB 1.277 33.839 32.500 0.103 0.000 1.127 320 K HN 0.778 nan 8.250 nan 0.000 0.437 321 I N -0.215 120.458 120.570 0.170 0.000 3.004 321 I HA 0.222 4.391 4.170 -0.000 0.000 0.287 321 I C -0.408 175.963 176.117 0.423 0.000 1.144 321 I CA -0.725 60.727 61.300 0.253 0.000 1.353 321 I CB 0.390 38.479 38.000 0.148 0.000 1.417 321 I HN 0.500 nan 8.210 nan 0.000 0.602 322 W N 4.130 125.507 121.300 0.128 0.000 2.290 322 W HA 0.488 5.148 4.660 -0.000 0.000 0.408 322 W C -0.529 176.072 176.519 0.136 0.000 0.966 322 W CA -0.681 56.754 57.345 0.151 0.000 1.579 322 W CB -0.474 29.148 29.460 0.269 0.000 1.662 322 W HN 0.133 nan 8.180 nan 0.000 0.341 323 V N 2.243 122.313 119.914 0.260 0.000 2.732 323 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 323 V C -0.090 176.128 176.094 0.207 0.000 1.053 323 V CA -1.258 61.168 62.300 0.210 0.000 0.957 323 V CB 2.208 34.078 31.823 0.079 0.000 1.018 323 V HN 0.304 nan 8.190 nan 0.000 0.452 324 E N 1.815 122.171 120.200 0.261 0.000 2.263 324 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 324 E C -0.720 175.962 176.600 0.137 0.000 0.884 324 E CA -0.519 55.995 56.400 0.191 0.000 0.766 324 E CB 2.017 31.846 29.700 0.215 0.000 1.196 324 E HN 0.862 nan 8.360 nan 0.000 0.416 325 T N 1.630 116.227 114.554 0.072 0.000 2.902 325 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 325 T C 0.250 174.865 174.700 -0.143 0.000 0.992 325 T CA -0.701 61.407 62.100 0.014 0.000 1.015 325 T CB 0.895 69.793 68.868 0.050 0.000 1.044 325 T HN 0.399 nan 8.240 nan 0.000 0.520 326 L N 0.594 121.721 121.223 -0.160 0.000 2.540 326 L HA 0.494 4.834 4.340 -0.000 0.000 0.256 326 L C -2.621 174.141 176.870 -0.181 0.000 1.001 326 L CA -2.711 51.996 54.840 -0.223 0.000 0.843 326 L CB 2.957 44.804 42.059 -0.353 0.000 1.436 326 L HN 0.513 nan 8.230 nan 0.000 0.410 327 P HA 0.035 nan 4.420 nan 0.000 0.271 327 P C -0.089 177.079 177.300 -0.220 0.000 1.233 327 P CA -0.115 62.880 63.100 -0.175 0.000 0.764 327 P CB 0.863 32.473 31.700 -0.150 0.000 0.825 328 V N 4.283 124.041 119.914 -0.260 0.000 2.165 328 V HA 0.249 4.369 4.120 -0.000 0.000 0.233 328 V C 1.335 177.287 176.094 -0.237 0.000 1.424 328 V CA 0.930 63.034 62.300 -0.326 0.000 1.454 328 V CB -1.410 30.051 31.823 -0.604 0.000 1.497 328 V HN 0.894 nan 8.190 nan 0.000 0.494 329 G N 1.482 110.140 108.800 -0.237 0.000 2.733 329 G HA2 0.435 4.395 3.960 -0.000 0.000 0.297 329 G HA3 0.435 4.395 3.960 -0.000 0.000 0.297 329 G C 0.061 174.837 174.900 -0.207 0.000 1.452 329 G CA -0.532 44.434 45.100 -0.223 0.000 0.940 329 G HN 0.348 nan 8.290 nan 0.000 0.547 330 E N 0.146 120.235 120.200 -0.186 0.000 2.348 330 E HA -0.442 3.908 4.350 -0.000 0.000 0.234 330 E C 2.662 179.163 176.600 -0.165 0.000 1.110 330 E CA 2.525 58.825 56.400 -0.167 0.000 0.987 330 E CB -0.047 29.571 29.700 -0.138 0.000 0.834 330 E HN 0.645 nan 8.360 nan 0.000 0.468 331 A N 0.742 123.471 122.820 -0.152 0.000 1.835 331 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 331 A C 2.462 179.974 177.584 -0.120 0.000 1.199 331 A CA 1.961 53.923 52.037 -0.125 0.000 0.615 331 A CB -1.431 17.497 19.000 -0.119 0.000 0.838 331 A HN 0.400 nan 8.150 nan 0.000 0.444 332 G N -0.245 108.457 108.800 -0.163 0.000 2.631 332 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 332 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 332 G C 1.554 176.320 174.900 -0.223 0.000 1.214 332 G CA 1.898 46.881 45.100 -0.195 0.000 0.785 332 G HN 0.392 nan 8.290 nan 0.000 0.596 333 V N 0.989 120.719 119.914 -0.306 0.000 2.233 333 V HA -0.368 3.752 4.120 -0.000 0.000 0.252 333 V C 2.434 178.284 176.094 -0.405 0.000 1.063 333 V CA 2.876 64.890 62.300 -0.476 0.000 1.032 333 V CB -0.971 30.486 31.823 -0.611 0.000 0.645 333 V HN 0.699 nan 8.190 nan 0.000 0.446 334 H N 0.267 119.124 119.070 -0.354 0.000 2.289 334 H HA -0.265 4.291 4.556 -0.000 0.000 0.294 334 H C 2.342 177.608 175.328 -0.102 0.000 1.095 334 H CA 2.498 58.405 56.048 -0.235 0.000 1.256 334 H CB -0.262 29.386 29.762 -0.189 0.000 1.359 334 H HN 0.591 nan 8.280 nan 0.000 0.487 335 E N -0.348 119.798 120.200 -0.090 0.000 2.130 335 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 335 E C 2.166 178.779 176.600 0.022 0.000 0.998 335 E CA 1.143 57.494 56.400 -0.083 0.000 0.806 335 E CB -0.284 29.364 29.700 -0.086 0.000 0.738 335 E HN 0.614 nan 8.360 nan 0.000 0.459 336 A N 0.567 123.430 122.820 0.070 0.000 1.832 336 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 336 A C 2.051 179.937 177.584 0.502 0.000 1.204 336 A CA 1.185 53.488 52.037 0.444 0.000 0.606 336 A CB -1.140 18.088 19.000 0.381 0.000 0.849 336 A HN 0.428 nan 8.150 nan 0.000 0.445 337 F N -0.116 119.917 119.950 0.138 0.000 2.154 337 F HA -0.266 4.261 4.527 -0.000 0.000 0.301 337 F C 2.537 178.388 175.800 0.085 0.000 1.087 337 F CA 1.467 59.581 58.000 0.190 0.000 1.274 337 F CB -0.108 38.983 39.000 0.153 0.000 1.009 337 F HN 0.429 nan 8.300 nan 0.000 0.485 338 E N 0.677 120.916 120.200 0.065 0.000 2.031 338 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 338 E C 2.206 178.842 176.600 0.060 0.000 0.994 338 E CA 1.077 57.425 56.400 -0.087 0.000 0.800 338 E CB -0.033 29.418 29.700 -0.415 0.000 0.752 338 E HN 0.243 nan 8.360 nan 0.000 0.447 339 R N -0.657 119.926 120.500 0.137 0.000 2.276 339 R HA 0.018 4.358 4.340 -0.000 0.000 0.203 339 R C 2.102 178.458 176.300 0.094 0.000 1.017 339 R CA 0.366 56.562 56.100 0.160 0.000 1.010 339 R CB 0.074 30.554 30.300 0.299 0.000 0.900 339 R HN 0.305 nan 8.270 nan 0.000 0.469 340 M N 0.364 120.033 119.600 0.116 0.000 2.098 340 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 340 M C 1.584 177.928 176.300 0.074 0.000 1.072 340 M CA 1.336 56.659 55.300 0.037 0.000 1.133 340 M CB -0.701 31.959 32.600 0.100 0.000 1.344 340 M HN 0.043 nan 8.290 nan 0.000 0.414 341 E N 0.842 121.126 120.200 0.140 0.000 2.401 341 E HA -0.134 4.216 4.350 -0.000 0.000 0.203 341 E C 0.497 177.154 176.600 0.095 0.000 1.229 341 E CA 0.546 57.026 56.400 0.133 0.000 1.000 341 E CB 0.031 29.885 29.700 0.257 0.000 1.052 341 E HN 0.429 nan 8.360 nan 0.000 0.497 342 K N -2.231 118.211 120.400 0.070 0.000 2.645 342 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 342 K C 0.839 177.465 176.600 0.044 0.000 1.653 342 K CA 0.361 56.682 56.287 0.056 0.000 1.138 342 K CB 1.192 33.727 32.500 0.059 0.000 1.515 342 K HN 0.127 nan 8.250 nan 0.000 0.592 343 G N 2.136 110.956 108.800 0.033 0.000 2.157 343 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 343 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 343 G C -0.097 174.817 174.900 0.022 0.000 0.982 343 G CA 0.420 45.538 45.100 0.030 0.000 0.650 343 G HN 0.379 nan 8.290 nan 0.000 0.527 344 D N 0.971 121.387 120.400 0.027 0.000 3.032 344 D HA 0.330 4.970 4.640 -0.000 0.000 0.241 344 D C 0.099 176.426 176.300 0.045 0.000 1.196 344 D CA 0.254 54.281 54.000 0.044 0.000 0.927 344 D CB -0.098 40.745 40.800 0.071 0.000 1.129 344 D HN 0.170 nan 8.370 nan 0.000 0.458 345 V N 1.819 121.703 119.914 -0.049 0.000 2.656 345 V HA 0.229 4.349 4.120 -0.000 0.000 0.307 345 V C 0.694 176.701 176.094 -0.145 0.000 1.051 345 V CA -0.964 61.247 62.300 -0.148 0.000 0.893 345 V CB 2.039 33.571 31.823 -0.486 0.000 0.999 345 V HN 0.012 nan 8.190 nan 0.000 0.426 346 R N 2.770 123.208 120.500 -0.102 0.000 3.907 346 R HA 0.282 4.622 4.340 -0.000 0.000 0.241 346 R C 0.062 176.157 176.300 -0.342 0.000 1.784 346 R CA 0.311 56.200 56.100 -0.352 0.000 1.509 346 R CB -1.744 28.500 30.300 -0.094 0.000 1.275 346 R HN 0.861 nan 8.270 nan 0.000 0.642 347 Y N -3.323 117.032 120.300 0.093 0.000 2.714 347 Y HA -0.332 4.218 4.550 -0.000 0.000 0.476 347 Y C 0.290 176.204 175.900 0.022 0.000 1.310 347 Y CA 0.536 58.665 58.100 0.047 0.000 2.504 347 Y CB -0.839 37.666 38.460 0.076 0.000 1.041 347 Y HN 0.096 nan 8.280 nan 0.000 0.540 348 R N 1.068 121.706 120.500 0.230 0.000 2.512 348 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 348 R C -1.289 175.211 176.300 0.333 0.000 1.097 348 R CA -0.623 55.594 56.100 0.196 0.000 0.940 348 R CB 0.771 31.193 30.300 0.203 0.000 1.198 348 R HN 0.144 nan 8.270 nan 0.000 0.429 349 F N 1.188 121.230 119.950 0.153 0.000 2.382 349 F HA 0.333 4.859 4.527 -0.000 0.000 0.331 349 F C 0.719 176.607 175.800 0.147 0.000 1.121 349 F CA -0.202 57.878 58.000 0.133 0.000 1.183 349 F CB 1.692 40.767 39.000 0.125 0.000 1.207 349 F HN 0.167 nan 8.300 nan 0.000 0.555 350 T N 3.909 118.646 114.554 0.305 0.000 3.103 350 T HA 0.249 4.599 4.350 -0.000 0.000 0.352 350 T C -0.311 174.480 174.700 0.151 0.000 1.048 350 T CA -0.622 61.623 62.100 0.242 0.000 1.175 350 T CB 0.332 69.344 68.868 0.240 0.000 1.029 350 T HN 0.319 nan 8.240 nan 0.000 0.498 351 L N 4.068 125.358 121.223 0.111 0.000 2.704 351 L HA 0.236 4.576 4.340 -0.000 0.000 0.279 351 L C 0.823 177.677 176.870 -0.027 0.000 1.147 351 L CA -0.181 54.638 54.840 -0.036 0.000 0.994 351 L CB -0.692 41.274 42.059 -0.154 0.000 1.332 351 L HN 0.415 nan 8.230 nan 0.000 0.471 352 V N -0.389 119.504 119.914 -0.035 0.000 3.234 352 V HA 0.951 5.071 4.120 -0.000 0.000 0.317 352 V C 0.801 176.841 176.094 -0.090 0.000 1.147 352 V CA -0.167 62.137 62.300 0.006 0.000 1.037 352 V CB 1.477 33.340 31.823 0.068 0.000 1.148 352 V HN 0.788 nan 8.190 nan 0.000 0.455 353 G N -0.799 107.992 108.800 -0.015 0.000 2.270 353 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.224 353 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.224 353 G C -0.147 174.745 174.900 -0.012 0.000 1.079 353 G CA 0.491 45.576 45.100 -0.024 0.000 0.807 353 G HN 1.001 nan 8.290 nan 0.000 0.492 354 Y N 1.307 121.636 120.300 0.049 0.000 2.089 354 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 354 Y C 2.836 178.803 175.900 0.111 0.000 1.139 354 Y CA 2.406 60.558 58.100 0.086 0.000 1.123 354 Y CB -0.178 38.242 38.460 -0.067 0.000 0.980 354 Y HN 0.518 nan 8.280 nan 0.000 0.493 355 D N 1.006 121.519 120.400 0.189 0.000 2.133 355 D HA -0.253 4.387 4.640 -0.000 0.000 0.192 355 D C 0.556 176.919 176.300 0.106 0.000 1.001 355 D CA 1.825 55.888 54.000 0.106 0.000 0.844 355 D CB -0.969 39.859 40.800 0.048 0.000 0.944 355 D HN 0.461 nan 8.370 nan 0.000 0.447 356 K N -0.207 120.238 120.400 0.075 0.000 2.758 356 K HA 0.337 4.657 4.320 -0.000 0.000 0.250 356 K C 0.142 176.755 176.600 0.021 0.000 1.268 356 K CA -0.123 56.185 56.287 0.036 0.000 1.228 356 K CB 0.684 33.186 32.500 0.004 0.000 1.715 356 K HN 0.110 nan 8.250 nan 0.000 0.334 357 E N 0.033 120.270 120.200 0.062 0.000 2.090 357 E HA 0.064 4.414 4.350 -0.000 0.000 0.208 357 E C -0.093 176.419 176.600 -0.147 0.000 1.032 357 E CA 0.027 56.398 56.400 -0.048 0.000 1.430 357 E CB -0.358 29.303 29.700 -0.065 0.000 3.680 357 E HN 0.268 nan 8.360 nan 0.000 1.007 358 F N 1.449 121.411 119.950 0.020 0.000 2.717 358 F HA 0.282 4.808 4.527 -0.000 0.000 0.295 358 F C 1.745 177.569 175.800 0.041 0.000 1.117 358 F CA 1.010 59.036 58.000 0.044 0.000 1.361 358 F CB 0.454 39.498 39.000 0.073 0.000 1.112 358 F HN 0.176 nan 8.300 nan 0.000 0.594 359 S N -0.071 115.736 115.700 0.177 0.000 4.157 359 S HA -0.307 4.163 4.470 -0.000 0.000 0.539 359 S C -0.034 174.646 174.600 0.134 0.000 1.854 359 S CA 1.341 59.607 58.200 0.111 0.000 4.235 359 S CB -1.399 61.840 63.200 0.064 0.000 0.383 359 S HN 0.311 nan 8.310 nan 0.000 0.457 360 D N 0.000 120.478 120.400 0.129 0.000 6.856 360 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 360 D CA 0.000 54.085 54.000 0.142 0.000 0.868 360 D CB 0.000 40.861 40.800 0.102 0.000 0.688 360 D HN 0.000 nan 8.370 nan 0.000 0.683