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 3m17_1_C DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.903 176.870 0.054 0.000 1.165 5 L CA 0.000 54.878 54.840 0.063 0.000 0.813 5 L CB 0.000 42.102 42.059 0.072 0.000 0.961 6 S N 3.490 119.229 115.700 0.066 0.000 2.536 6 S HA 0.892 5.361 4.470 -0.002 0.000 0.298 6 S C -1.024 173.610 174.600 0.057 0.000 1.083 6 S CA -0.711 57.527 58.200 0.064 0.000 0.995 6 S CB 1.872 65.119 63.200 0.080 0.000 1.058 6 S HN 1.682 nan 8.310 nan 0.000 0.488 7 L N 2.945 124.192 121.223 0.040 0.000 2.295 7 L HA 0.650 4.989 4.340 -0.002 0.000 0.281 7 L C -1.611 175.320 176.870 0.100 0.000 1.018 7 L CA -0.571 54.273 54.840 0.006 0.000 0.841 7 L CB 0.250 42.268 42.059 -0.069 0.000 1.218 7 L HN 0.794 nan 8.230 nan 0.000 0.424 8 L N 5.570 126.891 121.223 0.163 0.000 2.362 8 L HA 0.478 4.817 4.340 -0.002 0.000 0.275 8 L C -1.129 175.942 176.870 0.334 0.000 0.998 8 L CA -0.693 54.304 54.840 0.261 0.000 0.820 8 L CB 1.684 43.897 42.059 0.257 0.000 1.270 8 L HN 0.442 nan 8.230 nan 0.000 0.415 9 Y N 1.615 122.106 120.300 0.319 0.000 2.320 9 Y HA 0.298 4.847 4.550 -0.002 0.000 0.334 9 Y C 0.316 176.354 175.900 0.230 0.000 1.055 9 Y CA -0.360 57.939 58.100 0.332 0.000 1.143 9 Y CB 0.851 39.476 38.460 0.276 0.000 1.193 9 Y HN 0.392 nan 8.280 nan 0.000 0.477 10 H N 5.697 124.952 119.070 0.309 0.000 2.690 10 H HA 0.306 4.861 4.556 -0.002 0.000 0.280 10 H C -1.175 174.165 175.328 0.021 0.000 1.138 10 H CA -0.603 55.550 56.048 0.176 0.000 1.241 10 H CB 0.569 30.468 29.762 0.230 0.000 1.394 10 H HN 0.456 nan 8.280 nan 0.000 0.489 11 L N 2.846 124.058 121.223 -0.018 0.000 2.309 11 L HA 0.379 4.718 4.340 -0.002 0.000 0.282 11 L C 0.544 177.221 176.870 -0.321 0.000 1.036 11 L CA -0.232 54.422 54.840 -0.310 0.000 0.806 11 L CB 1.710 43.521 42.059 -0.413 0.000 1.220 11 L HN 0.419 nan 8.230 nan 0.000 0.429 12 T N 1.412 115.530 114.554 -0.727 0.000 2.912 12 T HA 0.852 5.201 4.350 -0.002 0.000 0.299 12 T C -0.889 173.490 174.700 -0.534 0.000 1.052 12 T CA -0.727 60.996 62.100 -0.628 0.000 0.996 12 T CB 2.013 70.214 68.868 -1.111 0.000 1.070 12 T HN 0.707 nan 8.240 nan 0.000 0.465 13 A N 1.948 124.840 122.820 0.120 0.000 2.449 13 A HA 0.906 5.225 4.320 -0.002 0.000 0.302 13 A C -0.622 177.330 177.584 0.612 0.000 1.048 13 A CA -0.862 51.452 52.037 0.462 0.000 0.708 13 A CB 1.352 20.803 19.000 0.752 0.000 1.274 13 A HN 1.144 nan 8.150 nan 0.000 0.410 14 V N 0.338 120.602 119.914 0.583 0.000 2.735 14 V HA 0.709 4.828 4.120 -0.002 0.000 0.310 14 V C 0.773 176.884 176.094 0.029 0.000 1.061 14 V CA 0.167 62.671 62.300 0.341 0.000 0.913 14 V CB 1.202 33.212 31.823 0.312 0.000 1.005 14 V HN 1.267 nan 8.190 nan 0.000 0.428 15 S N 2.099 117.503 115.700 -0.492 0.000 2.395 15 S HA 0.031 4.500 4.470 -0.002 0.000 0.225 15 S C 0.888 175.380 174.600 -0.179 0.000 1.027 15 S CA 0.746 58.569 58.200 -0.628 0.000 0.965 15 S CB -0.214 62.499 63.200 -0.812 0.000 0.812 15 S HN 0.949 nan 8.310 nan 0.000 0.482 16 S N 3.545 119.187 115.700 -0.097 0.000 2.150 16 S HA 0.429 4.898 4.470 -0.002 0.000 0.171 16 S C -2.559 172.054 174.600 0.022 0.000 1.620 16 S CA -1.163 57.020 58.200 -0.029 0.000 1.190 16 S CB 0.699 63.872 63.200 -0.046 0.000 1.102 16 S HN 0.453 nan 8.310 nan 0.000 0.464 17 P HA 0.372 nan 4.420 nan 0.000 0.274 17 P C -0.362 176.962 177.300 0.039 0.000 1.231 17 P CA -0.365 62.785 63.100 0.083 0.000 0.790 17 P CB 0.599 32.376 31.700 0.128 0.000 0.951 18 A N 4.069 126.900 122.820 0.019 0.000 2.425 18 A HA 0.401 4.720 4.320 -0.002 0.000 0.249 18 A C -1.975 175.607 177.584 -0.004 0.000 1.084 18 A CA -1.357 50.679 52.037 -0.001 0.000 0.781 18 A CB -1.097 17.894 19.000 -0.016 0.000 1.019 18 A HN 0.437 nan 8.150 nan 0.000 0.490 19 P HA 0.083 nan 4.420 nan 0.000 0.261 19 P C 0.992 178.281 177.300 -0.017 0.000 1.173 19 P CA 1.815 64.912 63.100 -0.005 0.000 0.760 19 P CB 0.453 32.149 31.700 -0.006 0.000 0.783 20 G N 1.924 110.713 108.800 -0.018 0.000 2.217 20 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.246 20 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.246 20 G C 0.266 175.134 174.900 -0.054 0.000 0.990 20 G CA 0.389 45.469 45.100 -0.033 0.000 0.627 20 G HN 0.903 nan 8.290 nan 0.000 0.522 21 T N -0.169 114.353 114.554 -0.052 0.000 2.925 21 T HA 0.730 5.079 4.350 -0.002 0.000 0.285 21 T C -2.570 172.110 174.700 -0.033 0.000 1.021 21 T CA -1.522 60.522 62.100 -0.093 0.000 1.042 21 T CB 3.046 71.841 68.868 -0.122 0.000 1.037 21 T HN 0.166 nan 8.240 nan 0.000 0.481 22 P HA 0.330 nan 4.420 nan 0.000 0.279 22 P C 0.535 178.025 177.300 0.315 0.000 1.239 22 P CA -0.577 62.595 63.100 0.120 0.000 0.789 22 P CB 0.986 32.764 31.700 0.130 0.000 0.933 23 A N 3.072 126.088 122.820 0.327 0.000 2.067 23 A HA 0.031 4.350 4.320 -0.002 0.000 0.219 23 A C 0.488 178.419 177.584 0.579 0.000 1.158 23 A CA 0.995 53.277 52.037 0.408 0.000 0.661 23 A CB -0.714 18.477 19.000 0.319 0.000 0.801 23 A HN 0.588 nan 8.150 nan 0.000 0.452 24 F N -1.157 119.024 119.950 0.386 0.000 2.605 24 F HA 0.512 5.038 4.527 -0.002 0.000 0.320 24 F C -1.614 174.404 175.800 0.364 0.000 1.159 24 F CA -1.435 56.731 58.000 0.276 0.000 0.999 24 F CB 0.809 39.914 39.000 0.175 0.000 1.258 24 F HN 0.287 nan 8.300 nan 0.000 0.464 25 W N 5.295 126.255 121.300 -0.567 0.000 3.083 25 W HA 0.868 5.528 4.660 -0.001 0.000 0.333 25 W C -2.474 173.746 176.519 -0.499 0.000 1.217 25 W CA -1.479 55.615 57.345 -0.418 0.000 1.170 25 W CB 1.307 30.665 29.460 -0.170 0.000 1.437 25 W HN 0.382 nan 8.180 nan 0.000 0.557 26 V N 2.874 122.752 119.914 -0.059 0.000 2.733 26 V HA 0.602 4.721 4.120 -0.002 0.000 0.306 26 V C -0.499 175.693 176.094 0.163 0.000 1.084 26 V CA -0.805 61.477 62.300 -0.031 0.000 0.905 26 V CB 1.699 33.541 31.823 0.032 0.000 1.010 26 V HN 0.729 nan 8.190 nan 0.000 0.424 27 S N 2.546 118.372 115.700 0.210 0.000 2.473 27 S HA 0.833 5.302 4.470 -0.002 0.000 0.307 27 S C -0.091 174.594 174.600 0.141 0.000 1.094 27 S CA -0.305 57.981 58.200 0.143 0.000 1.070 27 S CB 1.756 65.122 63.200 0.277 0.000 1.019 27 S HN 1.229 nan 8.310 nan 0.000 0.480 28 G N 2.127 110.798 108.800 -0.215 0.000 2.335 28 G HA2 0.569 4.528 3.960 -0.002 0.000 0.316 28 G HA3 0.569 4.528 3.960 -0.002 0.000 0.316 28 G C -1.492 173.273 174.900 -0.224 0.000 1.129 28 G CA -0.881 44.063 45.100 -0.259 0.000 0.899 28 G HN 0.685 nan 8.290 nan 0.000 0.448 29 W N 2.357 123.707 121.300 0.085 0.000 2.475 29 W HA 0.434 5.093 4.660 -0.002 0.000 0.320 29 W C -0.793 175.747 176.519 0.035 0.000 1.022 29 W CA -0.937 56.469 57.345 0.103 0.000 1.240 29 W CB 1.976 31.482 29.460 0.077 0.000 1.328 29 W HN 0.121 nan 8.180 nan 0.000 0.439 30 L N 4.559 125.861 121.223 0.131 0.000 2.302 30 L HA 0.468 4.807 4.340 -0.002 0.000 0.285 30 L C 1.128 178.142 176.870 0.240 0.000 1.090 30 L CA 0.464 55.312 54.840 0.013 0.000 0.866 30 L CB -0.432 41.474 42.059 -0.256 0.000 1.244 30 L HN 0.785 nan 8.230 nan 0.000 0.435 31 G N 5.893 114.835 108.800 0.236 0.000 2.566 31 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.280 31 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.280 31 G C -1.703 173.418 174.900 0.369 0.000 1.225 31 G CA 0.063 45.317 45.100 0.257 0.000 0.966 31 G HN 0.504 nan 8.290 nan 0.000 0.560 32 P HA 0.143 nan 4.420 nan 0.000 0.258 32 P C 0.152 177.978 177.300 0.876 0.000 1.403 32 P CA 0.901 64.287 63.100 0.476 0.000 0.826 32 P CB 0.231 32.098 31.700 0.279 0.000 1.414 33 Q N 0.403 120.711 119.800 0.846 0.000 2.337 33 Q HA 0.277 4.616 4.340 -0.002 0.000 0.270 33 Q C -0.982 175.177 176.000 0.265 0.000 1.043 33 Q CA -0.672 55.516 55.803 0.641 0.000 0.794 33 Q CB 1.839 30.928 28.738 0.585 0.000 1.281 33 Q HN -0.046 nan 8.270 nan 0.000 0.446 34 Q N 2.919 122.556 119.800 -0.272 0.000 2.274 34 Q HA 0.131 4.470 4.340 -0.002 0.000 0.256 34 Q C -0.703 175.112 176.000 -0.309 0.000 0.927 34 Q CA -0.093 55.215 55.803 -0.825 0.000 0.939 34 Q CB 0.612 28.554 28.738 -1.327 0.000 1.201 34 Q HN 0.836 nan 8.270 nan 0.000 0.426 35 Y N 3.505 123.481 120.300 -0.540 0.000 2.430 35 Y HA 0.411 4.960 4.550 -0.001 0.000 0.254 35 Y C -0.956 174.810 175.900 -0.223 0.000 1.088 35 Y CA -0.561 57.209 58.100 -0.549 0.000 1.267 35 Y CB 0.706 38.412 38.460 -1.256 0.000 1.204 35 Y HN 0.435 nan 8.280 nan 0.000 0.515 36 L N 1.085 121.696 121.223 -1.019 0.000 2.408 36 L HA 0.744 5.083 4.340 -0.002 0.000 0.268 36 L C -1.106 175.536 176.870 -0.379 0.000 0.986 36 L CA -0.742 53.649 54.840 -0.748 0.000 0.820 36 L CB 2.188 43.597 42.059 -1.084 0.000 1.303 36 L HN 0.060 nan 8.230 nan 0.000 0.411 37 S N 3.245 118.834 115.700 -0.185 0.000 2.571 37 S HA 0.658 5.127 4.470 -0.002 0.000 0.284 37 S C -1.823 172.833 174.600 0.094 0.000 1.128 37 S CA -0.349 57.813 58.200 -0.062 0.000 0.970 37 S CB 1.172 64.303 63.200 -0.114 0.000 1.039 37 S HN 0.589 nan 8.310 nan 0.000 0.485 38 Y N 4.374 124.681 120.300 0.011 0.000 2.479 38 Y HA 0.623 5.172 4.550 -0.001 0.000 0.338 38 Y C -1.139 174.815 175.900 0.091 0.000 1.055 38 Y CA -0.578 57.557 58.100 0.057 0.000 1.023 38 Y CB 1.413 39.933 38.460 0.100 0.000 1.287 38 Y HN 0.911 nan 8.280 nan 0.000 0.447 39 N N 0.297 118.648 118.700 -0.582 0.000 2.329 39 N HA 0.296 5.035 4.740 -0.002 0.000 0.282 39 N C -0.502 174.712 175.510 -0.493 0.000 1.198 39 N CA -0.281 52.560 53.050 -0.349 0.000 0.790 39 N CB 1.660 40.090 38.487 -0.095 0.000 1.579 39 N HN 0.389 nan 8.380 nan 0.000 0.475 40 S N 0.056 115.703 115.700 -0.088 0.000 2.507 40 S HA -0.053 4.417 4.470 -0.002 0.000 0.235 40 S C 1.255 175.848 174.600 -0.012 0.000 0.988 40 S CA 0.392 58.610 58.200 0.030 0.000 0.944 40 S CB -0.361 62.990 63.200 0.252 0.000 0.762 40 S HN 0.455 nan 8.310 nan 0.000 0.526 41 L N 1.440 122.635 121.223 -0.046 0.000 2.095 41 L HA 0.283 4.622 4.340 -0.002 0.000 0.204 41 L C 2.794 179.627 176.870 -0.061 0.000 1.080 41 L CA 1.448 56.265 54.840 -0.038 0.000 0.759 41 L CB -0.896 41.137 42.059 -0.043 0.000 0.914 41 L HN 0.283 nan 8.230 nan 0.000 0.439 42 R N -0.574 119.857 120.500 -0.115 0.000 2.062 42 R HA 0.032 4.371 4.340 -0.002 0.000 0.226 42 R C 1.218 177.475 176.300 -0.073 0.000 1.125 42 R CA 1.022 57.063 56.100 -0.098 0.000 0.966 42 R CB -0.167 30.063 30.300 -0.118 0.000 0.861 42 R HN 0.410 nan 8.270 nan 0.000 0.433 43 G N 0.608 109.312 108.800 -0.160 0.000 2.160 43 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.251 43 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.251 43 G C -0.220 174.836 174.900 0.260 0.000 1.008 43 G CA 0.590 45.705 45.100 0.025 0.000 0.724 43 G HN 0.466 nan 8.290 nan 0.000 0.514 44 E N -0.500 119.836 120.200 0.226 0.000 2.291 44 E HA 0.624 4.973 4.350 -0.002 0.000 0.276 44 E C 0.245 177.073 176.600 0.380 0.000 0.896 44 E CA -0.291 56.290 56.400 0.302 0.000 0.774 44 E CB 1.399 31.178 29.700 0.132 0.000 1.227 44 E HN 0.791 nan 8.360 nan 0.000 0.413 45 A N 2.834 125.923 122.820 0.449 0.000 2.407 45 A HA 0.605 4.924 4.320 -0.002 0.000 0.248 45 A C -0.035 177.632 177.584 0.138 0.000 1.082 45 A CA 0.525 52.801 52.037 0.399 0.000 0.785 45 A CB 0.684 19.919 19.000 0.391 0.000 1.020 45 A HN 0.702 nan 8.150 nan 0.000 0.489 46 E N 2.274 122.424 120.200 -0.083 0.000 2.331 46 E HA 0.674 5.023 4.350 -0.002 0.000 0.275 46 E C -3.317 172.815 176.600 -0.779 0.000 0.895 46 E CA -1.977 54.126 56.400 -0.494 0.000 0.753 46 E CB 1.466 30.989 29.700 -0.294 0.000 1.216 46 E HN 0.611 nan 8.360 nan 0.000 0.434 47 P HA 0.494 nan 4.420 nan 0.000 0.275 47 P C -0.445 176.650 177.300 -0.342 0.000 1.228 47 P CA -0.314 62.372 63.100 -0.690 0.000 0.786 47 P CB 0.724 32.081 31.700 -0.572 0.000 0.927 48 C N 1.355 120.558 119.300 -0.161 0.000 2.529 48 C HA 0.807 5.266 4.460 -0.002 0.000 0.329 48 C C 1.411 176.404 174.990 0.003 0.000 1.194 48 C CA 0.870 59.814 59.018 -0.123 0.000 1.779 48 C CB 0.553 28.191 27.740 -0.169 0.000 2.322 48 C HN 0.994 nan 8.230 nan 0.000 0.500 49 G N 1.950 110.709 108.800 -0.069 0.000 2.611 49 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.301 49 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.301 49 G C 1.161 175.993 174.900 -0.113 0.000 1.233 49 G CA 0.612 45.666 45.100 -0.078 0.000 0.993 49 G HN 1.647 nan 8.290 nan 0.000 0.553 50 A N -1.136 121.561 122.820 -0.205 0.000 2.019 50 A HA 0.068 4.387 4.320 -0.002 0.000 0.219 50 A C 2.068 179.496 177.584 -0.261 0.000 1.164 50 A CA 2.135 53.995 52.037 -0.294 0.000 0.644 50 A CB -0.601 18.075 19.000 -0.539 0.000 0.805 50 A HN 0.830 nan 8.150 nan 0.000 0.449 51 W N -0.720 120.553 121.300 -0.046 0.000 2.699 51 W HA 0.028 4.687 4.660 -0.002 0.000 0.249 51 W C 1.834 178.328 176.519 -0.042 0.000 1.280 51 W CA 0.575 57.933 57.345 0.023 0.000 1.345 51 W CB -0.451 29.067 29.460 0.097 0.000 1.128 51 W HN 0.095 nan 8.180 nan 0.000 0.642 52 V N -0.973 118.887 119.914 -0.089 0.000 2.568 52 V HA -0.282 3.837 4.120 -0.002 0.000 0.253 52 V C 1.010 176.800 176.094 -0.507 0.000 1.072 52 V CA 1.571 63.602 62.300 -0.449 0.000 1.084 52 V CB -0.668 30.697 31.823 -0.763 0.000 0.676 52 V HN 0.345 nan 8.190 nan 0.000 0.469 53 W N -0.638 120.664 121.300 0.004 0.000 3.132 53 W HA 0.296 4.955 4.660 -0.002 0.000 0.364 53 W C 0.919 177.445 176.519 0.012 0.000 1.129 53 W CA -0.638 56.699 57.345 -0.014 0.000 1.815 53 W CB 0.374 29.791 29.460 -0.071 0.000 1.099 53 W HN 0.087 nan 8.180 nan 0.000 0.605 54 E N 2.172 122.515 120.200 0.238 0.000 2.376 54 E HA -0.027 4.322 4.350 -0.002 0.000 0.266 54 E C 0.259 176.986 176.600 0.212 0.000 1.009 54 E CA -0.123 56.415 56.400 0.231 0.000 0.902 54 E CB 0.430 30.375 29.700 0.408 0.000 0.972 54 E HN -0.031 nan 8.360 nan 0.000 0.439 55 N N 3.789 122.577 118.700 0.147 0.000 2.483 55 N HA 0.010 4.749 4.740 -0.002 0.000 0.264 55 N C -0.501 175.056 175.510 0.077 0.000 1.197 55 N CA 0.259 53.377 53.050 0.114 0.000 0.927 55 N CB 1.232 39.765 38.487 0.076 0.000 1.065 55 N HN 0.454 nan 8.380 nan 0.000 0.461 56 Q N 0.437 120.288 119.800 0.084 0.000 2.421 56 Q HA 0.499 4.838 4.340 -0.002 0.000 0.280 56 Q C -0.813 175.224 176.000 0.061 0.000 1.085 56 Q CA -0.682 55.141 55.803 0.033 0.000 0.807 56 Q CB 1.860 30.647 28.738 0.081 0.000 1.405 56 Q HN 0.424 nan 8.270 nan 0.000 0.419 57 V N 2.406 122.345 119.914 0.042 0.000 2.055 57 V HA 0.503 4.622 4.120 -0.002 0.000 0.248 57 V C 1.167 177.325 176.094 0.106 0.000 1.476 57 V CA 1.566 63.910 62.300 0.073 0.000 1.417 57 V CB -1.382 30.484 31.823 0.073 0.000 1.465 57 V HN 1.072 nan 8.190 nan 0.000 0.502 58 S N 0.973 116.740 115.700 0.112 0.000 1.832 58 S HA -0.348 4.121 4.470 -0.002 0.000 0.231 58 S C 1.295 175.979 174.600 0.141 0.000 0.901 58 S CA 2.822 61.090 58.200 0.114 0.000 1.687 58 S CB -1.410 61.840 63.200 0.083 0.000 1.858 58 S HN 2.420 nan 8.310 nan 0.000 0.523 59 W N 0.513 121.891 121.300 0.130 0.000 1.658 59 W HA 0.661 5.320 4.660 -0.002 0.000 0.325 59 W C 0.740 177.323 176.519 0.106 0.000 0.833 59 W CA 0.591 58.011 57.345 0.126 0.000 2.665 59 W CB -1.130 28.379 29.460 0.081 0.000 1.615 59 W HN 0.876 nan 8.180 nan 0.000 0.589 60 Y N -1.133 119.151 120.300 -0.026 0.000 2.242 60 Y HA -0.065 4.484 4.550 -0.002 0.000 0.291 60 Y C 2.073 177.825 175.900 -0.247 0.000 1.137 60 Y CA 2.596 60.576 58.100 -0.200 0.000 1.181 60 Y CB -0.261 37.977 38.460 -0.370 0.000 0.989 60 Y HN 0.281 nan 8.280 nan 0.000 0.527 61 W N 1.212 122.642 121.300 0.217 0.000 2.476 61 W HA -0.034 4.625 4.660 -0.001 0.000 0.281 61 W C 2.220 178.760 176.519 0.034 0.000 1.230 61 W CA 1.158 58.588 57.345 0.142 0.000 1.287 61 W CB -0.114 29.461 29.460 0.192 0.000 1.108 61 W HN 0.262 nan 8.180 nan 0.000 0.567 62 E N -0.215 120.113 120.200 0.213 0.000 2.435 62 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 62 E C 1.903 178.521 176.600 0.031 0.000 1.029 62 E CA 0.682 57.156 56.400 0.122 0.000 0.865 62 E CB -0.198 29.567 29.700 0.108 0.000 0.833 62 E HN -0.003 nan 8.360 nan 0.000 0.510 63 K N 0.805 121.176 120.400 -0.047 0.000 2.116 63 K HA -0.036 4.283 4.320 -0.002 0.000 0.203 63 K C 1.862 178.372 176.600 -0.151 0.000 1.052 63 K CA 0.977 57.195 56.287 -0.116 0.000 0.952 63 K CB -0.092 32.300 32.500 -0.180 0.000 0.729 63 K HN 0.287 nan 8.250 nan 0.000 0.446 64 E N -0.104 119.966 120.200 -0.215 0.000 2.072 64 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 64 E C 2.172 178.753 176.600 -0.031 0.000 0.985 64 E CA 1.764 58.090 56.400 -0.124 0.000 0.801 64 E CB -0.473 29.165 29.700 -0.104 0.000 0.750 64 E HN 0.449 nan 8.360 nan 0.000 0.452 65 T N 1.133 115.705 114.554 0.030 0.000 2.652 65 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 65 T C 2.144 176.804 174.700 -0.067 0.000 1.039 65 T CA 2.430 64.537 62.100 0.011 0.000 1.153 65 T CB -0.544 68.402 68.868 0.129 0.000 0.863 65 T HN 0.404 nan 8.240 nan 0.000 0.428 66 T N 0.855 115.389 114.554 -0.032 0.000 2.746 66 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 66 T C 1.589 176.240 174.700 -0.082 0.000 1.039 66 T CA 1.388 63.463 62.100 -0.042 0.000 1.142 66 T CB -0.530 68.324 68.868 -0.023 0.000 0.866 66 T HN 0.191 nan 8.240 nan 0.000 0.444 67 D N 1.436 121.789 120.400 -0.077 0.000 2.144 67 D HA 0.036 4.675 4.640 -0.002 0.000 0.199 67 D C 2.073 178.260 176.300 -0.189 0.000 0.984 67 D CA 0.766 54.723 54.000 -0.071 0.000 0.834 67 D CB -0.281 40.569 40.800 0.083 0.000 0.955 67 D HN 0.391 nan 8.370 nan 0.000 0.465 68 L N -0.010 121.062 121.223 -0.253 0.000 2.209 68 L HA 0.056 4.395 4.340 -0.002 0.000 0.207 68 L C 2.513 179.168 176.870 -0.357 0.000 1.094 68 L CA 0.395 55.005 54.840 -0.384 0.000 0.790 68 L CB -0.122 41.548 42.059 -0.647 0.000 0.932 68 L HN -0.114 nan 8.230 nan 0.000 0.447 69 R N 0.373 120.706 120.500 -0.277 0.000 2.105 69 R HA -0.133 4.206 4.340 -0.002 0.000 0.239 69 R C 2.258 178.470 176.300 -0.146 0.000 1.135 69 R CA 1.465 57.511 56.100 -0.090 0.000 0.967 69 R CB -0.364 29.932 30.300 -0.008 0.000 0.861 69 R HN 0.343 nan 8.270 nan 0.000 0.442 70 I N 0.497 120.962 120.570 -0.174 0.000 2.202 70 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 70 I C 2.095 178.046 176.117 -0.276 0.000 1.091 70 I CA 1.272 62.456 61.300 -0.193 0.000 1.368 70 I CB -0.080 37.821 38.000 -0.165 0.000 1.058 70 I HN -0.032 nan 8.210 nan 0.000 0.410 71 K N 0.555 120.758 120.400 -0.329 0.000 2.209 71 K HA -0.226 4.093 4.320 -0.002 0.000 0.204 71 K C 1.926 178.189 176.600 -0.563 0.000 1.048 71 K CA 1.093 57.159 56.287 -0.368 0.000 0.940 71 K CB -0.110 32.173 32.500 -0.362 0.000 0.729 71 K HN 0.302 nan 8.250 nan 0.000 0.451 72 E N 0.323 120.063 120.200 -0.767 0.000 2.031 72 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 72 E C 1.769 178.050 176.600 -0.531 0.000 0.994 72 E CA 1.327 57.029 56.400 -1.164 0.000 0.800 72 E CB 0.183 29.528 29.700 -0.593 0.000 0.752 72 E HN -0.050 nan 8.360 nan 0.000 0.447 73 K N 0.224 120.445 120.400 -0.299 0.000 2.020 73 K HA -0.157 4.162 4.320 -0.002 0.000 0.212 73 K C 2.233 178.747 176.600 -0.144 0.000 1.050 73 K CA 1.531 57.717 56.287 -0.168 0.000 0.929 73 K CB -0.842 31.578 32.500 -0.133 0.000 0.714 73 K HN 0.286 nan 8.250 nan 0.000 0.443 74 L N -1.250 119.849 121.223 -0.207 0.000 2.017 74 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 74 L C 2.416 179.321 176.870 0.058 0.000 1.073 74 L CA 1.545 56.249 54.840 -0.225 0.000 0.745 74 L CB -0.485 41.132 42.059 -0.736 0.000 0.894 74 L HN 0.157 nan 8.230 nan 0.000 0.432 75 F N -0.028 119.803 119.950 -0.198 0.000 2.161 75 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 75 F C 2.247 177.863 175.800 -0.307 0.000 1.089 75 F CA 1.408 59.346 58.000 -0.102 0.000 1.282 75 F CB -0.435 38.524 39.000 -0.067 0.000 1.010 75 F HN -0.057 nan 8.300 nan 0.000 0.485 76 L N -0.957 120.242 121.223 -0.041 0.000 2.131 76 L HA -0.127 4.212 4.340 -0.002 0.000 0.206 76 L C 2.262 179.128 176.870 -0.008 0.000 1.087 76 L CA 1.102 55.949 54.840 0.011 0.000 0.767 76 L CB -0.564 41.554 42.059 0.100 0.000 0.917 76 L HN -0.004 nan 8.230 nan 0.000 0.441 77 E N 0.616 120.807 120.200 -0.015 0.000 2.268 77 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 77 E C 2.117 178.681 176.600 -0.060 0.000 0.995 77 E CA 1.055 57.456 56.400 0.001 0.000 0.836 77 E CB 0.021 29.733 29.700 0.020 0.000 0.763 77 E HN 0.384 nan 8.360 nan 0.000 0.491 78 A N -0.055 122.668 122.820 -0.162 0.000 1.908 78 A HA -0.177 4.143 4.320 -0.002 0.000 0.218 78 A C 1.994 179.385 177.584 -0.322 0.000 1.181 78 A CA 1.411 53.208 52.037 -0.400 0.000 0.627 78 A CB -1.018 17.609 19.000 -0.621 0.000 0.818 78 A HN 0.438 nan 8.150 nan 0.000 0.445 79 F N 0.302 120.189 119.950 -0.106 0.000 2.333 79 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 79 F C 2.481 178.220 175.800 -0.103 0.000 1.083 79 F CA 1.082 59.013 58.000 -0.114 0.000 1.395 79 F CB -0.026 38.975 39.000 0.002 0.000 1.056 79 F HN 0.063 nan 8.300 nan 0.000 0.529 80 K N -0.130 120.317 120.400 0.078 0.000 2.365 80 K HA 0.130 4.449 4.320 -0.002 0.000 0.199 80 K C 1.961 178.545 176.600 -0.027 0.000 1.045 80 K CA 0.680 56.986 56.287 0.033 0.000 0.962 80 K CB -0.546 31.969 32.500 0.026 0.000 0.759 80 K HN 0.372 nan 8.250 nan 0.000 0.469 81 A N 0.043 122.810 122.820 -0.089 0.000 2.169 81 A HA 0.234 4.553 4.320 -0.002 0.000 0.212 81 A C 0.613 178.123 177.584 -0.123 0.000 1.153 81 A CA 0.381 52.343 52.037 -0.125 0.000 0.756 81 A CB -0.103 18.772 19.000 -0.209 0.000 0.813 81 A HN 0.243 nan 8.150 nan 0.000 0.471 82 L N -0.646 120.496 121.223 -0.134 0.000 2.312 82 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 82 L C 1.239 178.086 176.870 -0.038 0.000 1.070 82 L CA 0.471 55.207 54.840 -0.173 0.000 0.805 82 L CB 1.336 43.109 42.059 -0.476 0.000 1.174 82 L HN 0.135 nan 8.230 nan 0.000 0.434 83 G N 1.417 110.219 108.800 0.004 0.000 3.441 83 G HA2 0.347 4.306 3.960 -0.002 0.000 0.263 83 G HA3 0.347 4.306 3.960 -0.002 0.000 0.263 83 G C 0.452 175.400 174.900 0.079 0.000 1.014 83 G CA 0.327 45.452 45.100 0.042 0.000 0.833 83 G HN 0.793 nan 8.290 nan 0.000 0.514 84 G N -0.078 108.817 108.800 0.159 0.000 2.588 84 G HA2 0.523 4.482 3.960 -0.002 0.000 0.281 84 G HA3 0.523 4.482 3.960 -0.002 0.000 0.281 84 G C 0.179 175.144 174.900 0.107 0.000 1.236 84 G CA 0.124 45.309 45.100 0.142 0.000 0.969 84 G HN 0.554 nan 8.290 nan 0.000 0.504 85 K N -0.661 119.735 120.400 -0.006 0.000 2.355 85 K HA 0.573 4.892 4.320 -0.002 0.000 0.270 85 K C 0.926 177.398 176.600 -0.214 0.000 1.003 85 K CA 0.144 56.389 56.287 -0.071 0.000 0.957 85 K CB 0.265 32.715 32.500 -0.082 0.000 0.939 85 K HN 1.151 nan 8.250 nan 0.000 0.482 86 G N 1.578 110.258 108.800 -0.200 0.000 2.508 86 G HA2 0.580 4.539 3.960 -0.002 0.000 0.278 86 G HA3 0.580 4.539 3.960 -0.002 0.000 0.278 86 G C -1.670 173.024 174.900 -0.343 0.000 1.389 86 G CA -0.388 44.505 45.100 -0.345 0.000 1.050 86 G HN 0.742 nan 8.290 nan 0.000 0.522 87 P HA 0.486 nan 4.420 nan 0.000 0.284 87 P C -1.649 175.382 177.300 -0.448 0.000 1.292 87 P CA -0.550 62.364 63.100 -0.309 0.000 0.800 87 P CB 1.007 32.609 31.700 -0.164 0.000 1.188 88 Y N -2.002 118.185 120.300 -0.189 0.000 2.570 88 Y HA 0.501 5.050 4.550 -0.001 0.000 0.345 88 Y C 0.278 176.182 175.900 0.007 0.000 1.014 88 Y CA -0.441 57.607 58.100 -0.086 0.000 1.063 88 Y CB 2.388 40.834 38.460 -0.022 0.000 1.272 88 Y HN 0.125 nan 8.280 nan 0.000 0.477 89 T N 3.355 118.100 114.554 0.318 0.000 2.840 89 T HA 0.408 4.757 4.350 -0.002 0.000 0.287 89 T C -1.647 173.254 174.700 0.335 0.000 0.991 89 T CA -0.484 61.812 62.100 0.326 0.000 0.964 89 T CB 0.885 69.882 68.868 0.216 0.000 0.954 89 T HN 0.345 nan 8.240 nan 0.000 0.438 90 L N 4.131 125.604 121.223 0.416 0.000 2.298 90 L HA 0.562 4.901 4.340 -0.002 0.000 0.284 90 L C -0.522 176.592 176.870 0.405 0.000 1.013 90 L CA -0.065 54.953 54.840 0.296 0.000 0.824 90 L CB 1.255 43.361 42.059 0.079 0.000 1.221 90 L HN 0.597 nan 8.230 nan 0.000 0.418 91 Q N 2.854 122.882 119.800 0.380 0.000 2.342 91 Q HA 0.801 5.140 4.340 -0.002 0.000 0.267 91 Q C -0.552 175.707 176.000 0.432 0.000 1.038 91 Q CA -0.747 55.272 55.803 0.360 0.000 0.832 91 Q CB 2.259 31.119 28.738 0.204 0.000 1.323 91 Q HN 0.866 nan 8.270 nan 0.000 0.448 92 G N 1.173 110.188 108.800 0.358 0.000 2.566 92 G HA2 0.560 4.519 3.960 -0.002 0.000 0.311 92 G HA3 0.560 4.519 3.960 -0.002 0.000 0.311 92 G C -1.810 173.030 174.900 -0.100 0.000 1.322 92 G CA -0.434 44.707 45.100 0.069 0.000 0.969 92 G HN 0.414 nan 8.290 nan 0.000 0.490 93 L N 2.785 123.862 121.223 -0.243 0.000 2.335 93 L HA 0.609 4.948 4.340 -0.002 0.000 0.268 93 L C -1.189 175.604 176.870 -0.128 0.000 1.037 93 L CA -0.641 54.080 54.840 -0.198 0.000 0.895 93 L CB 0.855 42.798 42.059 -0.193 0.000 1.266 93 L HN 0.279 nan 8.230 nan 0.000 0.439 94 L N 4.196 125.424 121.223 0.007 0.000 2.333 94 L HA 0.999 5.338 4.340 -0.002 0.000 0.280 94 L C 0.436 177.508 176.870 0.337 0.000 1.004 94 L CA -0.152 54.763 54.840 0.125 0.000 0.820 94 L CB 1.427 43.537 42.059 0.086 0.000 1.247 94 L HN 0.622 nan 8.230 nan 0.000 0.416 95 G N 1.193 110.159 108.800 0.277 0.000 2.360 95 G HA2 0.494 4.453 3.960 -0.002 0.000 0.276 95 G HA3 0.494 4.453 3.960 -0.002 0.000 0.276 95 G C -1.602 173.395 174.900 0.162 0.000 1.256 95 G CA 0.043 45.314 45.100 0.285 0.000 0.890 95 G HN 0.965 nan 8.290 nan 0.000 0.486 96 c N -1.003 117.672 118.600 0.124 0.000 3.170 96 c HA 0.950 5.519 4.570 -0.002 0.000 0.319 96 c C -0.719 173.408 174.090 0.062 0.000 1.260 96 c CA -0.496 55.880 56.329 0.079 0.000 1.374 96 c CB 1.021 43.565 42.510 0.057 0.000 1.739 96 c HN 1.386 nan 8.230 nan 0.000 0.479 97 E N 1.679 121.909 120.200 0.050 0.000 2.410 97 E HA 0.728 5.077 4.350 -0.002 0.000 0.269 97 E C -1.443 175.176 176.600 0.032 0.000 0.937 97 E CA -0.982 55.443 56.400 0.042 0.000 0.793 97 E CB 1.435 31.161 29.700 0.044 0.000 1.314 97 E HN 0.732 nan 8.360 nan 0.000 0.447 98 L N 1.805 123.046 121.223 0.030 0.000 2.360 98 L HA 0.403 4.742 4.340 -0.002 0.000 0.276 98 L C 0.688 177.570 176.870 0.021 0.000 1.121 98 L CA -0.104 54.751 54.840 0.025 0.000 0.845 98 L CB 0.610 42.684 42.059 0.025 0.000 1.143 98 L HN 0.739 nan 8.230 nan 0.000 0.452 99 G N 3.046 111.857 108.800 0.018 0.000 2.531 99 G HA2 0.419 4.378 3.960 -0.002 0.000 0.313 99 G HA3 0.419 4.378 3.960 -0.002 0.000 0.313 99 G C -1.903 173.004 174.900 0.012 0.000 1.238 99 G CA -1.023 44.086 45.100 0.015 0.000 0.994 99 G HN 0.412 nan 8.290 nan 0.000 0.493 100 P HA -0.089 nan 4.420 nan 0.000 0.210 100 P C 1.003 178.308 177.300 0.008 0.000 1.151 100 P CA 2.251 65.355 63.100 0.008 0.000 0.949 100 P CB -0.152 31.551 31.700 0.005 0.000 0.786 101 D N -2.185 118.219 120.400 0.007 0.000 2.943 101 D HA 0.430 5.069 4.640 -0.002 0.000 0.249 101 D C 0.563 176.868 176.300 0.008 0.000 1.231 101 D CA 0.461 54.466 54.000 0.007 0.000 0.979 101 D CB -1.734 39.069 40.800 0.005 0.000 1.053 101 D HN 0.420 nan 8.370 nan 0.000 0.504 102 N N -0.049 118.657 118.700 0.011 0.000 2.714 102 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 102 N C 0.872 176.389 175.510 0.012 0.000 1.117 102 N CA 1.426 54.483 53.050 0.013 0.000 0.719 102 N CB -2.367 36.127 38.487 0.012 0.000 1.081 102 N HN 0.767 nan 8.380 nan 0.000 0.557 103 T N -0.490 114.071 114.554 0.012 0.000 2.881 103 T HA 0.681 5.030 4.350 -0.002 0.000 0.278 103 T C 0.825 175.535 174.700 0.015 0.000 0.982 103 T CA 0.181 62.288 62.100 0.012 0.000 0.989 103 T CB 1.500 70.374 68.868 0.010 0.000 1.058 103 T HN 1.310 nan 8.240 nan 0.000 0.529 104 S N 0.189 115.899 115.700 0.017 0.000 2.566 104 S HA 0.533 5.002 4.470 -0.002 0.000 0.324 104 S C -0.540 174.075 174.600 0.025 0.000 1.081 104 S CA -0.854 57.359 58.200 0.022 0.000 1.105 104 S CB 0.533 63.746 63.200 0.022 0.000 0.981 104 S HN 0.453 nan 8.310 nan 0.000 0.464 105 V N 5.874 125.804 119.914 0.027 0.000 2.461 105 V HA 0.440 4.559 4.120 -0.002 0.000 0.275 105 V C -1.799 174.320 176.094 0.042 0.000 1.047 105 V CA -1.528 60.789 62.300 0.030 0.000 0.955 105 V CB 0.790 32.628 31.823 0.025 0.000 0.988 105 V HN 0.780 nan 8.190 nan 0.000 0.471 106 P HA 0.414 nan 4.420 nan 0.000 0.282 106 P C -0.645 176.700 177.300 0.074 0.000 1.259 106 P CA -0.374 62.768 63.100 0.071 0.000 0.826 106 P CB 1.335 33.083 31.700 0.081 0.000 1.064 107 T N 0.628 115.237 114.554 0.092 0.000 2.928 107 T HA 0.642 4.991 4.350 -0.002 0.000 0.296 107 T C -1.026 173.726 174.700 0.086 0.000 1.000 107 T CA -0.294 61.852 62.100 0.077 0.000 0.989 107 T CB 1.139 70.043 68.868 0.060 0.000 1.005 107 T HN 0.475 nan 8.240 nan 0.000 0.442 108 A N 3.792 126.662 122.820 0.083 0.000 2.599 108 A HA 0.703 5.022 4.320 -0.002 0.000 0.281 108 A C -0.665 176.945 177.584 0.043 0.000 1.137 108 A CA -0.780 51.300 52.037 0.073 0.000 0.767 108 A CB 0.747 19.906 19.000 0.264 0.000 1.266 108 A HN 0.660 nan 8.150 nan 0.000 0.420 109 K N 0.889 121.183 120.400 -0.176 0.000 2.426 109 K HA 0.799 5.118 4.320 -0.002 0.000 0.251 109 K C -1.674 174.733 176.600 -0.322 0.000 0.941 109 K CA -0.428 55.806 56.287 -0.089 0.000 0.808 109 K CB 2.286 34.774 32.500 -0.020 0.000 1.265 109 K HN 0.495 nan 8.250 nan 0.000 0.432 110 F N 0.559 120.593 119.950 0.139 0.000 2.576 110 F HA 0.658 5.184 4.527 -0.002 0.000 0.313 110 F C -0.385 175.639 175.800 0.373 0.000 1.078 110 F CA -0.842 57.290 58.000 0.220 0.000 0.921 110 F CB 2.279 41.355 39.000 0.127 0.000 1.232 110 F HN 0.511 nan 8.300 nan 0.000 0.459 111 A N 2.424 125.618 122.820 0.623 0.000 2.414 111 A HA 0.844 5.163 4.320 -0.002 0.000 0.306 111 A C -2.169 175.529 177.584 0.189 0.000 1.054 111 A CA -0.657 51.662 52.037 0.470 0.000 0.724 111 A CB 1.657 20.817 19.000 0.266 0.000 1.267 111 A HN 0.692 nan 8.150 nan 0.000 0.418 112 L N 2.013 123.117 121.223 -0.199 0.000 2.333 112 L HA 0.524 4.863 4.340 -0.002 0.000 0.280 112 L C -0.081 176.773 176.870 -0.028 0.000 1.004 112 L CA 0.109 54.735 54.840 -0.357 0.000 0.820 112 L CB 0.890 42.338 42.059 -1.018 0.000 1.247 112 L HN 0.753 nan 8.230 nan 0.000 0.416 113 N N 4.078 122.818 118.700 0.067 0.000 2.710 113 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 113 N C 0.898 176.465 175.510 0.094 0.000 1.059 113 N CA 1.348 54.450 53.050 0.086 0.000 0.720 113 N CB -1.302 37.216 38.487 0.052 0.000 0.983 113 N HN 1.182 nan 8.380 nan 0.000 0.544 114 G N -1.071 107.798 108.800 0.115 0.000 2.147 114 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 114 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 114 G C -0.351 174.633 174.900 0.141 0.000 1.005 114 G CA 0.566 45.740 45.100 0.124 0.000 0.713 114 G HN 0.584 nan 8.290 nan 0.000 0.515 115 E N -0.036 120.267 120.200 0.172 0.000 2.224 115 E HA 0.387 4.736 4.350 -0.002 0.000 0.265 115 E C -0.156 176.595 176.600 0.253 0.000 0.878 115 E CA -0.770 55.768 56.400 0.230 0.000 0.759 115 E CB 1.673 31.585 29.700 0.352 0.000 1.164 115 E HN 0.388 nan 8.360 nan 0.000 0.414 116 E N 2.481 122.796 120.200 0.192 0.000 2.465 116 E HA -0.028 4.321 4.350 -0.002 0.000 0.260 116 E C -0.353 176.310 176.600 0.106 0.000 0.980 116 E CA 0.447 56.956 56.400 0.181 0.000 0.927 116 E CB 0.309 30.062 29.700 0.089 0.000 0.934 116 E HN 0.554 nan 8.360 nan 0.000 0.459 117 F N 3.082 122.952 119.950 -0.134 0.000 2.953 117 F HA 0.392 4.918 4.527 -0.001 0.000 0.382 117 F C -0.652 175.045 175.800 -0.172 0.000 0.965 117 F CA -0.525 57.270 58.000 -0.343 0.000 1.081 117 F CB 0.298 39.185 39.000 -0.188 0.000 1.132 117 F HN 0.285 nan 8.300 nan 0.000 0.567 118 M N 1.965 121.193 119.600 -0.620 0.000 2.550 118 M HA 0.395 4.874 4.480 -0.002 0.000 0.292 118 M C -1.676 174.668 176.300 0.075 0.000 1.221 118 M CA -0.646 54.350 55.300 -0.507 0.000 0.873 118 M CB 2.649 34.672 32.600 -0.962 0.000 1.727 118 M HN 0.326 nan 8.290 nan 0.000 0.459 119 N N 0.447 119.243 118.700 0.160 0.000 2.525 119 N HA 0.553 5.292 4.740 -0.002 0.000 0.270 119 N C -1.973 173.764 175.510 0.377 0.000 1.321 119 N CA -0.677 52.574 53.050 0.334 0.000 0.797 119 N CB 1.412 39.984 38.487 0.142 0.000 1.529 119 N HN 0.470 nan 8.380 nan 0.000 0.491 120 F N 0.907 120.982 119.950 0.208 0.000 2.388 120 F HA 0.357 4.883 4.527 -0.002 0.000 0.358 120 F C -0.235 175.506 175.800 -0.098 0.000 1.122 120 F CA -0.945 57.025 58.000 -0.050 0.000 1.056 120 F CB 0.794 39.743 39.000 -0.086 0.000 1.155 120 F HN 0.523 nan 8.300 nan 0.000 0.461 121 D N 6.023 126.024 120.400 -0.665 0.000 2.339 121 D HA 0.077 4.717 4.640 -0.002 0.000 0.256 121 D C 0.804 176.630 176.300 -0.790 0.000 1.214 121 D CA 0.229 53.902 54.000 -0.544 0.000 0.877 121 D CB 1.037 41.598 40.800 -0.399 0.000 1.111 121 D HN 0.663 nan 8.370 nan 0.000 0.478 122 L N 4.384 125.358 121.223 -0.414 0.000 2.209 122 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 122 L C 2.839 179.585 176.870 -0.208 0.000 1.094 122 L CA 1.241 55.918 54.840 -0.271 0.000 0.790 122 L CB -0.440 41.587 42.059 -0.052 0.000 0.932 122 L HN 0.437 nan 8.230 nan 0.000 0.447 123 K N -0.591 119.699 120.400 -0.182 0.000 2.057 123 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 123 K C 1.983 178.489 176.600 -0.157 0.000 1.049 123 K CA 1.467 57.674 56.287 -0.134 0.000 0.931 123 K CB -0.558 31.878 32.500 -0.106 0.000 0.714 123 K HN 0.347 nan 8.250 nan 0.000 0.440 124 Q N -1.915 117.749 119.800 -0.227 0.000 2.391 124 Q HA 0.178 4.517 4.340 -0.002 0.000 0.211 124 Q C 1.117 176.957 176.000 -0.267 0.000 0.908 124 Q CA 0.746 56.421 55.803 -0.213 0.000 0.920 124 Q CB 0.524 29.143 28.738 -0.199 0.000 1.056 124 Q HN 0.854 nan 8.270 nan 0.000 0.523 125 G N 1.758 110.286 108.800 -0.454 0.000 2.326 125 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.286 125 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.286 125 G C -0.288 174.280 174.900 -0.553 0.000 1.096 125 G CA 0.662 45.465 45.100 -0.496 0.000 1.003 125 G HN 0.211 nan 8.290 nan 0.000 0.503 126 T N -0.001 113.993 114.554 -0.934 0.000 2.956 126 T HA 0.525 4.874 4.350 -0.002 0.000 0.312 126 T C -0.353 174.063 174.700 -0.474 0.000 1.151 126 T CA -0.692 61.129 62.100 -0.465 0.000 1.024 126 T CB 1.467 70.201 68.868 -0.225 0.000 1.140 126 T HN 0.338 nan 8.240 nan 0.000 0.473 127 W N 1.623 122.982 121.300 0.098 0.000 2.316 127 W HA 0.629 5.288 4.660 -0.001 0.000 0.321 127 W C 0.650 177.124 176.519 -0.075 0.000 1.203 127 W CA -0.457 56.938 57.345 0.084 0.000 1.214 127 W CB 1.511 31.012 29.460 0.069 0.000 1.169 127 W HN 0.897 nan 8.180 nan 0.000 0.561 128 G N -0.093 108.762 108.800 0.092 0.000 2.725 128 G HA2 0.732 4.691 3.960 -0.002 0.000 0.288 128 G HA3 0.732 4.691 3.960 -0.002 0.000 0.288 128 G C -0.916 173.910 174.900 -0.124 0.000 1.399 128 G CA -0.296 44.785 45.100 -0.032 0.000 0.859 128 G HN 0.747 nan 8.290 nan 0.000 0.479 129 G N -0.536 108.181 108.800 -0.137 0.000 2.301 129 G HA2 0.413 4.372 3.960 -0.002 0.000 0.290 129 G HA3 0.413 4.372 3.960 -0.002 0.000 0.290 129 G C 0.003 174.823 174.900 -0.134 0.000 1.669 129 G CA 0.476 45.453 45.100 -0.205 0.000 0.945 129 G HN 0.819 nan 8.290 nan 0.000 0.710 130 D N -0.407 119.899 120.400 -0.156 0.000 2.234 130 D HA -0.024 4.615 4.640 -0.002 0.000 0.205 130 D C 0.384 176.774 176.300 0.149 0.000 0.962 130 D CA 0.413 54.397 54.000 -0.025 0.000 0.855 130 D CB 0.108 40.896 40.800 -0.020 0.000 0.951 130 D HN 0.327 nan 8.370 nan 0.000 0.500 131 W N 1.521 122.854 121.300 0.055 0.000 2.137 131 W HA 0.221 4.880 4.660 -0.002 0.000 0.344 131 W C -1.536 175.008 176.519 0.042 0.000 1.286 131 W CA -2.450 54.937 57.345 0.070 0.000 1.240 131 W CB -0.396 29.144 29.460 0.133 0.000 1.141 131 W HN -0.062 nan 8.180 nan 0.000 0.579 132 P HA -0.223 nan 4.420 nan 0.000 0.218 132 P C 1.395 178.748 177.300 0.089 0.000 1.148 132 P CA 2.293 65.462 63.100 0.113 0.000 0.822 132 P CB 0.233 31.969 31.700 0.059 0.000 0.784 133 E N -0.305 119.980 120.200 0.141 0.000 2.216 133 E HA -0.052 4.297 4.350 -0.002 0.000 0.192 133 E C 1.936 178.631 176.600 0.157 0.000 0.988 133 E CA 1.127 57.580 56.400 0.089 0.000 0.834 133 E CB -1.080 28.643 29.700 0.038 0.000 0.772 133 E HN 0.135 nan 8.360 nan 0.000 0.479 134 A N 2.316 125.311 122.820 0.293 0.000 1.877 134 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 134 A C 2.453 179.960 177.584 -0.128 0.000 1.186 134 A CA 1.295 53.346 52.037 0.023 0.000 0.620 134 A CB -0.832 18.140 19.000 -0.047 0.000 0.822 134 A HN 0.199 nan 8.150 nan 0.000 0.443 135 L N -0.678 120.520 121.223 -0.041 0.000 2.046 135 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 135 L C 3.083 179.890 176.870 -0.105 0.000 1.077 135 L CA 1.091 55.894 54.840 -0.061 0.000 0.747 135 L CB -0.612 41.439 42.059 -0.012 0.000 0.896 135 L HN 0.429 nan 8.230 nan 0.000 0.432 136 A N 0.510 123.268 122.820 -0.103 0.000 1.858 136 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 136 A C 2.236 179.665 177.584 -0.259 0.000 1.190 136 A CA 1.783 53.735 52.037 -0.141 0.000 0.617 136 A CB -0.721 18.209 19.000 -0.117 0.000 0.827 136 A HN 0.348 nan 8.150 nan 0.000 0.443 137 I N -0.924 119.413 120.570 -0.388 0.000 2.202 137 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 137 I C 2.810 178.427 176.117 -0.834 0.000 1.091 137 I CA 1.394 62.241 61.300 -0.755 0.000 1.368 137 I CB -0.394 37.012 38.000 -0.990 0.000 1.058 137 I HN 0.393 nan 8.210 nan 0.000 0.410 138 S N 0.454 115.812 115.700 -0.569 0.000 2.359 138 S HA -0.344 4.125 4.470 -0.002 0.000 0.223 138 S C 2.338 176.872 174.600 -0.111 0.000 1.039 138 S CA 2.380 60.400 58.200 -0.301 0.000 1.042 138 S CB -0.404 62.727 63.200 -0.115 0.000 0.915 138 S HN 0.542 nan 8.310 nan 0.000 0.439 139 Q N 0.849 120.582 119.800 -0.111 0.000 2.167 139 Q HA 0.029 4.368 4.340 -0.002 0.000 0.202 139 Q C 2.131 178.105 176.000 -0.044 0.000 0.970 139 Q CA 1.696 57.476 55.803 -0.039 0.000 0.855 139 Q CB -0.783 27.930 28.738 -0.042 0.000 0.911 139 Q HN 0.743 nan 8.270 nan 0.000 0.438 140 R N -1.600 118.821 120.500 -0.131 0.000 2.090 140 R HA -0.078 4.261 4.340 -0.002 0.000 0.228 140 R C 1.994 178.304 176.300 0.017 0.000 1.110 140 R CA 1.361 57.407 56.100 -0.091 0.000 0.973 140 R CB -0.149 30.054 30.300 -0.163 0.000 0.869 140 R HN 0.685 nan 8.270 nan 0.000 0.440 141 W N 1.140 122.249 121.300 -0.317 0.000 2.388 141 W HA -0.063 4.596 4.660 -0.002 0.000 0.294 141 W C 2.197 178.643 176.519 -0.121 0.000 1.212 141 W CA 0.374 57.453 57.345 -0.444 0.000 1.271 141 W CB -0.709 28.065 29.460 -1.143 0.000 1.126 141 W HN 0.167 nan 8.180 nan 0.000 0.535 142 Q N -0.294 119.674 119.800 0.280 0.000 2.046 142 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 142 Q C 2.391 178.498 176.000 0.179 0.000 0.975 142 Q CA 2.316 58.320 55.803 0.334 0.000 0.836 142 Q CB -1.066 27.846 28.738 0.290 0.000 0.896 142 Q HN 0.558 nan 8.270 nan 0.000 0.428 143 Q N 0.982 120.847 119.800 0.108 0.000 2.541 143 Q HA -0.063 4.276 4.340 -0.002 0.000 0.215 143 Q C 1.065 177.099 176.000 0.057 0.000 0.977 143 Q CA 0.650 56.493 55.803 0.066 0.000 0.934 143 Q CB -0.303 28.457 28.738 0.036 0.000 0.988 143 Q HN 0.308 nan 8.270 nan 0.000 0.521 144 Q N 0.318 120.161 119.800 0.071 0.000 2.500 144 Q HA 0.298 4.637 4.340 -0.002 0.000 0.215 144 Q C -0.999 175.027 176.000 0.044 0.000 1.062 144 Q CA -0.166 55.663 55.803 0.043 0.000 0.996 144 Q CB 0.727 29.477 28.738 0.020 0.000 1.239 144 Q HN 0.574 nan 8.270 nan 0.000 0.578 145 D N -0.881 119.530 120.400 0.019 0.000 2.256 145 D HA 0.183 4.822 4.640 -0.002 0.000 0.240 145 D C -0.280 176.024 176.300 0.008 0.000 1.062 145 D CA -0.116 53.894 54.000 0.017 0.000 0.832 145 D CB 0.534 41.338 40.800 0.006 0.000 1.135 145 D HN 0.397 nan 8.370 nan 0.000 0.484 146 K N 1.575 121.987 120.400 0.020 0.000 3.578 146 K HA -0.244 4.075 4.320 -0.002 0.000 0.270 146 K C 1.627 178.239 176.600 0.019 0.000 1.003 146 K CA 1.175 57.469 56.287 0.011 0.000 1.128 146 K CB -2.256 30.237 32.500 -0.011 0.000 1.341 146 K HN 0.588 nan 8.250 nan 0.000 0.499 147 A N 0.722 123.563 122.820 0.035 0.000 1.865 147 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 147 A C 2.506 180.198 177.584 0.180 0.000 1.191 147 A CA 2.988 55.059 52.037 0.058 0.000 0.623 147 A CB -1.124 17.892 19.000 0.028 0.000 0.826 147 A HN 1.288 nan 8.150 nan 0.000 0.444 148 A N -0.079 122.883 122.820 0.237 0.000 1.902 148 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 148 A C 1.910 179.526 177.584 0.054 0.000 1.181 148 A CA 1.988 54.098 52.037 0.122 0.000 0.623 148 A CB -0.698 18.390 19.000 0.147 0.000 0.818 148 A HN 0.563 nan 8.150 nan 0.000 0.443 149 N N 0.069 118.800 118.700 0.052 0.000 2.120 149 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 149 N C 1.603 177.121 175.510 0.014 0.000 1.024 149 N CA 1.568 54.638 53.050 0.033 0.000 0.852 149 N CB -0.272 38.229 38.487 0.024 0.000 1.003 149 N HN 0.543 nan 8.380 nan 0.000 0.424 150 K N 0.536 120.933 120.400 -0.005 0.000 2.155 150 K HA -0.003 4.316 4.320 -0.002 0.000 0.203 150 K C 1.545 178.132 176.600 -0.023 0.000 1.052 150 K CA 0.598 56.876 56.287 -0.015 0.000 0.948 150 K CB 0.085 32.561 32.500 -0.039 0.000 0.728 150 K HN 0.216 nan 8.250 nan 0.000 0.448 151 E N 1.134 121.266 120.200 -0.113 0.000 2.072 151 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 151 E C 2.103 178.653 176.600 -0.083 0.000 0.985 151 E CA 0.871 57.134 56.400 -0.230 0.000 0.801 151 E CB -0.055 29.235 29.700 -0.683 0.000 0.750 151 E HN 0.270 nan 8.360 nan 0.000 0.452 152 L N 0.483 121.704 121.223 -0.003 0.000 2.046 152 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 152 L C 2.597 179.512 176.870 0.076 0.000 1.077 152 L CA 1.407 56.311 54.840 0.107 0.000 0.747 152 L CB -0.538 41.590 42.059 0.115 0.000 0.896 152 L HN 0.113 nan 8.230 nan 0.000 0.432 153 T N -0.452 114.135 114.554 0.056 0.000 2.684 153 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 153 T C 1.619 176.353 174.700 0.057 0.000 1.036 153 T CA 1.651 63.777 62.100 0.042 0.000 1.148 153 T CB -0.442 68.444 68.868 0.029 0.000 0.863 153 T HN 0.217 nan 8.240 nan 0.000 0.436 154 F N 1.277 121.184 119.950 -0.072 0.000 2.120 154 F HA -0.086 4.439 4.527 -0.002 0.000 0.300 154 F C 1.869 177.640 175.800 -0.048 0.000 1.095 154 F CA 1.361 59.306 58.000 -0.092 0.000 1.249 154 F CB -0.210 38.697 39.000 -0.154 0.000 0.995 154 F HN 0.067 nan 8.300 nan 0.000 0.480 155 L N -0.952 120.362 121.223 0.151 0.000 2.249 155 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 155 L C 2.011 178.907 176.870 0.044 0.000 1.090 155 L CA 0.567 55.472 54.840 0.108 0.000 0.802 155 L CB -0.310 41.853 42.059 0.173 0.000 0.947 155 L HN 0.162 nan 8.230 nan 0.000 0.453 156 L N -2.099 119.149 121.223 0.042 0.000 2.357 156 L HA 0.090 4.429 4.340 -0.002 0.000 0.211 156 L C 2.461 179.334 176.870 0.005 0.000 1.075 156 L CA 0.579 55.435 54.840 0.028 0.000 0.830 156 L CB -0.257 41.824 42.059 0.036 0.000 0.996 156 L HN 0.262 nan 8.230 nan 0.000 0.467 157 F N -1.011 118.933 119.950 -0.009 0.000 2.479 157 F HA 0.075 4.601 4.527 -0.002 0.000 0.280 157 F C 2.633 178.417 175.800 -0.026 0.000 0.982 157 F CA 0.836 58.824 58.000 -0.021 0.000 1.276 157 F CB -0.662 38.321 39.000 -0.029 0.000 1.137 157 F HN -0.034 nan 8.300 nan 0.000 0.660 158 S N -0.865 114.789 115.700 -0.075 0.000 2.343 158 S HA -0.242 4.227 4.470 -0.002 0.000 0.219 158 S C 2.226 176.737 174.600 -0.149 0.000 1.033 158 S CA 1.515 59.639 58.200 -0.127 0.000 1.014 158 S CB -1.183 61.852 63.200 -0.274 0.000 0.915 158 S HN 0.769 nan 8.310 nan 0.000 0.435 159 c N 3.037 121.498 118.600 -0.232 0.000 2.413 159 c HA -0.017 4.552 4.570 -0.002 0.000 0.277 159 c C -0.598 173.464 174.090 -0.046 0.000 1.228 159 c CA 1.080 57.321 56.329 -0.146 0.000 1.731 159 c CB -1.678 40.768 42.510 -0.107 0.000 2.042 159 c HN 0.393 nan 8.230 nan 0.000 0.468 160 P HA -0.150 nan 4.420 nan 0.000 0.216 160 P C 1.500 178.818 177.300 0.031 0.000 1.153 160 P CA 1.666 64.772 63.100 0.011 0.000 0.848 160 P CB -0.520 31.192 31.700 0.020 0.000 0.787 161 H N 0.479 119.513 119.070 -0.060 0.000 2.290 161 H HA -0.090 4.465 4.556 -0.002 0.000 0.298 161 H C 2.016 177.299 175.328 -0.075 0.000 1.087 161 H CA 1.473 57.484 56.048 -0.062 0.000 1.291 161 H CB 0.035 29.758 29.762 -0.065 0.000 1.369 161 H HN -0.055 nan 8.280 nan 0.000 0.492 162 R N 0.026 120.368 120.500 -0.264 0.000 2.091 162 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 162 R C 2.607 178.752 176.300 -0.259 0.000 1.136 162 R CA 1.202 57.119 56.100 -0.304 0.000 0.959 162 R CB -0.446 29.808 30.300 -0.077 0.000 0.856 162 R HN 0.275 nan 8.270 nan 0.000 0.437 163 L N 1.387 122.537 121.223 -0.122 0.000 2.012 163 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 163 L C 2.852 179.675 176.870 -0.078 0.000 1.073 163 L CA 2.519 57.313 54.840 -0.077 0.000 0.748 163 L CB -0.750 41.285 42.059 -0.039 0.000 0.891 163 L HN 0.114 nan 8.230 nan 0.000 0.431 164 R N -0.536 119.914 120.500 -0.083 0.000 2.092 164 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 164 R C 2.043 178.276 176.300 -0.111 0.000 1.119 164 R CA 1.505 57.572 56.100 -0.056 0.000 0.970 164 R CB -1.406 28.888 30.300 -0.010 0.000 0.864 164 R HN 0.565 nan 8.270 nan 0.000 0.440 165 E N 0.399 120.442 120.200 -0.262 0.000 2.085 165 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 165 E C 1.755 178.153 176.600 -0.337 0.000 0.994 165 E CA 1.438 57.613 56.400 -0.375 0.000 0.801 165 E CB -0.188 29.123 29.700 -0.649 0.000 0.743 165 E HN 0.783 nan 8.360 nan 0.000 0.453 166 H N -0.603 118.359 119.070 -0.180 0.000 2.502 166 H HA 0.002 4.557 4.556 -0.002 0.000 0.283 166 H C 2.034 177.410 175.328 0.081 0.000 1.015 166 H CA 0.296 56.297 56.048 -0.077 0.000 1.298 166 H CB 0.072 29.594 29.762 -0.400 0.000 1.411 166 H HN 0.051 nan 8.280 nan 0.000 0.556 167 L N 1.230 122.516 121.223 0.105 0.000 2.291 167 L HA -0.058 4.281 4.340 -0.002 0.000 0.214 167 L C 2.354 179.280 176.870 0.092 0.000 1.120 167 L CA 1.902 56.806 54.840 0.108 0.000 0.799 167 L CB -0.339 41.754 42.059 0.057 0.000 0.925 167 L HN 0.395 nan 8.230 nan 0.000 0.446 168 E N -0.909 119.326 120.200 0.059 0.000 2.244 168 E HA 0.026 4.375 4.350 -0.002 0.000 0.196 168 E C 2.185 178.815 176.600 0.051 0.000 0.939 168 E CA 0.543 56.968 56.400 0.042 0.000 0.884 168 E CB -0.316 29.392 29.700 0.013 0.000 0.850 168 E HN 0.517 nan 8.360 nan 0.000 0.481 169 R N -0.822 119.718 120.500 0.067 0.000 2.300 169 R HA 0.242 4.581 4.340 -0.002 0.000 0.199 169 R C 1.349 177.720 176.300 0.118 0.000 0.920 169 R CA 0.631 56.776 56.100 0.075 0.000 1.046 169 R CB 0.926 31.250 30.300 0.039 0.000 0.984 169 R HN 0.317 nan 8.270 nan 0.000 0.493 170 G N -0.077 108.833 108.800 0.182 0.000 5.021 170 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.254 170 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.254 170 G C 0.593 175.522 174.900 0.048 0.000 0.932 170 G CA -0.438 44.682 45.100 0.035 0.000 0.743 170 G HN -0.062 nan 8.290 nan 0.000 0.441 171 R N 0.793 121.350 120.500 0.096 0.000 2.105 171 R HA -0.087 4.252 4.340 -0.002 0.000 0.239 171 R C 2.400 178.744 176.300 0.073 0.000 1.135 171 R CA 1.879 58.044 56.100 0.107 0.000 0.967 171 R CB -0.576 29.773 30.300 0.082 0.000 0.861 171 R HN 0.359 nan 8.270 nan 0.000 0.442 172 G N 0.248 109.053 108.800 0.010 0.000 2.432 172 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 172 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 172 G C 1.168 176.060 174.900 -0.013 0.000 1.135 172 G CA 0.881 45.981 45.100 -0.000 0.000 0.767 172 G HN 0.492 nan 8.290 nan 0.000 0.550 173 N N 0.038 118.652 118.700 -0.144 0.000 2.188 173 N HA -0.050 4.689 4.740 -0.002 0.000 0.184 173 N C 1.825 177.416 175.510 0.136 0.000 1.018 173 N CA 0.504 53.429 53.050 -0.209 0.000 0.858 173 N CB -0.074 37.941 38.487 -0.787 0.000 0.989 173 N HN 0.090 nan 8.380 nan 0.000 0.426 174 L N 1.230 122.591 121.223 0.231 0.000 2.156 174 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 174 L C 1.508 178.590 176.870 0.354 0.000 1.095 174 L CA 1.579 56.635 54.840 0.359 0.000 0.770 174 L CB -0.838 41.412 42.059 0.318 0.000 0.914 174 L HN 0.229 nan 8.230 nan 0.000 0.439 175 E N -1.859 118.504 120.200 0.272 0.000 2.465 175 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 175 E C -0.114 176.672 176.600 0.311 0.000 1.053 175 E CA -0.515 56.028 56.400 0.239 0.000 0.869 175 E CB 0.088 29.880 29.700 0.153 0.000 0.977 175 E HN 0.280 nan 8.360 nan 0.000 0.483 176 W N 2.819 124.222 121.300 0.172 0.000 2.715 176 W HA -0.036 4.623 4.660 -0.002 0.000 0.351 176 W C -0.584 176.129 176.519 0.324 0.000 1.406 176 W CA -0.337 57.114 57.345 0.176 0.000 1.354 176 W CB -0.060 29.432 29.460 0.053 0.000 1.453 176 W HN -0.321 nan 8.180 nan 0.000 0.572 177 K N 5.050 125.617 120.400 0.279 0.000 2.293 177 K HA 0.218 4.537 4.320 -0.002 0.000 0.267 177 K C -0.693 175.998 176.600 0.152 0.000 1.010 177 K CA -0.445 55.915 56.287 0.122 0.000 0.875 177 K CB 1.309 33.867 32.500 0.098 0.000 1.106 177 K HN 0.457 nan 8.250 nan 0.000 0.450 178 E N 5.200 125.453 120.200 0.087 0.000 2.191 178 E HA 0.316 4.665 4.350 -0.002 0.000 0.263 178 E C -2.518 174.215 176.600 0.220 0.000 0.881 178 E CA -2.535 53.978 56.400 0.189 0.000 0.757 178 E CB 1.332 31.152 29.700 0.200 0.000 1.147 178 E HN 0.283 nan 8.360 nan 0.000 0.414 179 P HA 0.204 nan 4.420 nan 0.000 0.274 179 P C -2.657 174.663 177.300 0.033 0.000 1.231 179 P CA -1.632 61.536 63.100 0.112 0.000 0.790 179 P CB 0.497 32.263 31.700 0.109 0.000 0.951 180 P HA 0.107 nan 4.420 nan 0.000 0.280 180 P C -0.451 176.896 177.300 0.077 0.000 1.244 180 P CA -0.098 63.009 63.100 0.011 0.000 0.784 180 P CB 0.421 31.982 31.700 -0.232 0.000 0.913 181 S N 4.015 119.822 115.700 0.177 0.000 2.455 181 S HA 0.291 4.760 4.470 -0.002 0.000 0.278 181 S C 0.545 175.284 174.600 0.231 0.000 1.216 181 S CA -0.292 58.007 58.200 0.165 0.000 1.055 181 S CB -0.283 63.007 63.200 0.150 0.000 0.939 181 S HN 0.352 nan 8.310 nan 0.000 0.494 182 M N 3.330 123.010 119.600 0.134 0.000 2.423 182 M HA 0.558 5.037 4.480 -0.002 0.000 0.335 182 M C 0.031 176.413 176.300 0.137 0.000 1.177 182 M CA -0.231 55.144 55.300 0.125 0.000 1.038 182 M CB 1.454 34.072 32.600 0.029 0.000 1.641 182 M HN 0.572 nan 8.290 nan 0.000 0.455 183 R N 1.015 121.617 120.500 0.171 0.000 2.643 183 R HA 0.722 5.061 4.340 -0.002 0.000 0.269 183 R C -1.870 174.504 176.300 0.123 0.000 1.037 183 R CA -0.763 55.422 56.100 0.142 0.000 0.894 183 R CB 2.672 33.073 30.300 0.169 0.000 1.238 183 R HN 0.572 nan 8.270 nan 0.000 0.459 184 L N 1.309 122.592 121.223 0.099 0.000 2.376 184 L HA 0.819 5.158 4.340 -0.002 0.000 0.275 184 L C -1.274 175.657 176.870 0.103 0.000 0.987 184 L CA 0.060 54.964 54.840 0.106 0.000 0.828 184 L CB 1.432 43.550 42.059 0.100 0.000 1.249 184 L HN 0.726 nan 8.230 nan 0.000 0.409 185 K N 3.495 123.961 120.400 0.109 0.000 2.502 185 K HA 0.993 5.312 4.320 -0.002 0.000 0.257 185 K C -1.293 175.349 176.600 0.070 0.000 0.938 185 K CA -0.181 56.157 56.287 0.085 0.000 0.819 185 K CB 1.790 34.342 32.500 0.087 0.000 1.333 185 K HN 1.046 nan 8.250 nan 0.000 0.434 186 A N 0.264 123.111 122.820 0.047 0.000 2.350 186 A HA 0.973 5.292 4.320 -0.002 0.000 0.324 186 A C 0.119 177.714 177.584 0.018 0.000 1.118 186 A CA -0.134 51.916 52.037 0.021 0.000 0.783 186 A CB 1.023 20.027 19.000 0.008 0.000 1.236 186 A HN 1.909 nan 8.150 nan 0.000 0.457 187 R N 2.903 123.407 120.500 0.008 0.000 2.628 187 R HA 0.827 5.166 4.340 -0.002 0.000 0.288 187 R C -3.336 172.962 176.300 -0.003 0.000 0.980 187 R CA -1.848 54.257 56.100 0.009 0.000 0.891 187 R CB 0.537 30.848 30.300 0.017 0.000 1.188 187 R HN 0.714 nan 8.270 nan 0.000 0.450 188 P HA 0.279 nan 4.420 nan 0.000 0.267 188 P C -0.056 177.241 177.300 -0.006 0.000 1.205 188 P CA 0.873 63.970 63.100 -0.004 0.000 0.765 188 P CB 1.593 33.294 31.700 0.001 0.000 0.828 189 S N 2.339 118.032 115.700 -0.012 0.000 3.769 189 S HA 0.554 5.023 4.470 -0.002 0.000 0.183 189 S C 1.048 175.642 174.600 -0.009 0.000 0.903 189 S CA 0.293 58.486 58.200 -0.012 0.000 1.413 189 S CB -0.809 62.379 63.200 -0.020 0.000 0.753 189 S HN 0.568 nan 8.310 nan 0.000 0.773 190 S N 2.561 118.254 115.700 -0.012 0.000 2.564 190 S HA 0.593 5.062 4.470 -0.002 0.000 0.278 190 S C -2.548 172.048 174.600 -0.007 0.000 1.333 190 S CA -1.353 56.842 58.200 -0.009 0.000 1.048 190 S CB -0.699 62.495 63.200 -0.010 0.000 0.900 190 S HN 0.285 nan 8.310 nan 0.000 0.505 191 P HA 0.210 nan 4.420 nan 0.000 0.258 191 P C 1.020 178.319 177.300 -0.001 0.000 1.172 191 P CA 1.803 64.903 63.100 -0.001 0.000 0.762 191 P CB 0.248 31.948 31.700 0.000 0.000 0.764 192 G N 0.616 109.417 108.800 0.001 0.000 2.143 192 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.249 192 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.249 192 G C -0.012 174.888 174.900 0.000 0.000 0.981 192 G CA -0.179 44.923 45.100 0.004 0.000 0.665 192 G HN 0.731 nan 8.290 nan 0.000 0.528 193 F N -0.707 119.239 119.950 -0.007 0.000 2.915 193 F HA 0.960 5.486 4.527 -0.002 0.000 0.350 193 F C 0.202 175.984 175.800 -0.029 0.000 1.248 193 F CA -0.207 57.781 58.000 -0.019 0.000 1.084 193 F CB 0.596 39.581 39.000 -0.024 0.000 1.391 193 F HN 1.264 nan 8.300 nan 0.000 0.548 194 S N 0.935 116.613 115.700 -0.037 0.000 2.616 194 S HA 0.790 5.259 4.470 -0.002 0.000 0.277 194 S C -0.155 174.396 174.600 -0.081 0.000 1.234 194 S CA -0.565 57.609 58.200 -0.043 0.000 1.028 194 S CB 1.615 64.797 63.200 -0.030 0.000 0.988 194 S HN 2.134 nan 8.310 nan 0.000 0.522 195 V N 4.539 124.411 119.914 -0.070 0.000 2.398 195 V HA 0.603 4.722 4.120 -0.002 0.000 0.286 195 V C -0.732 175.309 176.094 -0.088 0.000 1.026 195 V CA -0.714 61.528 62.300 -0.097 0.000 0.868 195 V CB 0.820 32.604 31.823 -0.064 0.000 0.982 195 V HN 0.791 nan 8.190 nan 0.000 0.443 196 L N 6.277 127.407 121.223 -0.156 0.000 2.275 196 L HA 0.562 4.901 4.340 -0.002 0.000 0.288 196 L C 0.041 176.925 176.870 0.023 0.000 1.046 196 L CA 0.021 54.809 54.840 -0.086 0.000 0.805 196 L CB 1.853 43.800 42.059 -0.187 0.000 1.193 196 L HN 0.656 nan 8.230 nan 0.000 0.426 197 T N 1.894 116.523 114.554 0.126 0.000 2.812 197 T HA 0.189 4.538 4.350 -0.002 0.000 0.282 197 T C -0.861 173.962 174.700 0.205 0.000 0.990 197 T CA -0.374 61.840 62.100 0.189 0.000 0.960 197 T CB 1.337 70.278 68.868 0.122 0.000 0.948 197 T HN 0.571 nan 8.240 nan 0.000 0.438 198 c N 4.023 122.746 118.600 0.205 0.000 2.239 198 c HA 0.681 5.250 4.570 -0.002 0.000 0.325 198 c C 0.308 174.389 174.090 -0.015 0.000 1.231 198 c CA -0.261 56.093 56.329 0.042 0.000 1.652 198 c CB -1.376 41.020 42.510 -0.189 0.000 2.284 198 c HN 0.873 nan 8.230 nan 0.000 0.499 199 S N 3.851 119.557 115.700 0.010 0.000 2.451 199 S HA 0.783 5.252 4.470 -0.002 0.000 0.301 199 S C -0.190 174.314 174.600 -0.160 0.000 1.116 199 S CA -0.394 57.734 58.200 -0.120 0.000 1.093 199 S CB 1.457 64.647 63.200 -0.017 0.000 1.017 199 S HN 1.042 nan 8.310 nan 0.000 0.482 200 A N 3.267 125.851 122.820 -0.395 0.000 2.303 200 A HA 0.814 5.133 4.320 -0.002 0.000 0.320 200 A C -1.065 176.353 177.584 -0.277 0.000 1.192 200 A CA -0.476 51.437 52.037 -0.207 0.000 0.821 200 A CB 0.156 19.005 19.000 -0.252 0.000 1.188 200 A HN 0.652 nan 8.150 nan 0.000 0.492 201 F N 1.024 121.065 119.950 0.152 0.000 2.508 201 F HA 0.492 5.017 4.527 -0.002 0.000 0.325 201 F C 1.047 176.994 175.800 0.245 0.000 1.090 201 F CA -0.287 57.850 58.000 0.227 0.000 0.945 201 F CB 1.996 41.108 39.000 0.186 0.000 1.156 201 F HN 0.629 nan 8.300 nan 0.000 0.463 202 S N 2.323 118.223 115.700 0.332 0.000 3.341 202 S HA -0.204 4.265 4.470 -0.002 0.000 0.414 202 S C -0.765 173.961 174.600 0.210 0.000 0.869 202 S CA 0.504 58.827 58.200 0.204 0.000 1.349 202 S CB -1.911 61.429 63.200 0.232 0.000 0.938 202 S HN 0.627 nan 8.310 nan 0.000 0.615 203 F N -0.471 119.528 119.950 0.081 0.000 2.588 203 F HA 0.885 5.411 4.527 -0.002 0.000 0.314 203 F C -0.818 175.030 175.800 0.079 0.000 1.069 203 F CA -1.517 56.452 58.000 -0.052 0.000 0.931 203 F CB 1.212 39.965 39.000 -0.411 0.000 1.260 203 F HN 0.135 nan 8.300 nan 0.000 0.465 204 Y N 3.006 123.327 120.300 0.036 0.000 2.479 204 Y HA 0.563 5.112 4.550 -0.002 0.000 0.338 204 Y C -2.893 173.019 175.900 0.021 0.000 1.055 204 Y CA -2.266 55.747 58.100 -0.144 0.000 1.023 204 Y CB 2.773 40.558 38.460 -1.125 0.000 1.287 204 Y HN 0.524 nan 8.280 nan 0.000 0.447 205 P HA 0.194 nan 4.420 nan 0.000 0.275 205 P C -2.449 174.698 177.300 -0.255 0.000 1.266 205 P CA -1.284 61.245 63.100 -0.951 0.000 0.793 205 P CB 0.818 32.091 31.700 -0.711 0.000 1.074 206 P HA -0.093 nan 4.420 nan 0.000 0.222 206 P C -0.016 177.139 177.300 -0.241 0.000 1.147 206 P CA 1.227 63.941 63.100 -0.642 0.000 0.790 206 P CB -0.040 30.835 31.700 -1.374 0.000 0.780 207 E N 0.611 120.657 120.200 -0.257 0.000 2.328 207 E HA 0.329 4.678 4.350 -0.002 0.000 0.265 207 E C -0.045 176.465 176.600 -0.150 0.000 1.057 207 E CA 0.330 56.587 56.400 -0.237 0.000 0.916 207 E CB -0.090 29.466 29.700 -0.239 0.000 0.993 207 E HN 0.142 nan 8.360 nan 0.000 0.446 208 L N 1.913 123.010 121.223 -0.210 0.000 2.505 208 L HA 0.348 4.687 4.340 -0.002 0.000 0.259 208 L C -1.520 175.210 176.870 -0.233 0.000 0.952 208 L CA -0.400 54.290 54.840 -0.249 0.000 0.840 208 L CB 2.233 43.960 42.059 -0.552 0.000 1.358 208 L HN 0.276 nan 8.230 nan 0.000 0.409 209 Q N 4.316 123.994 119.800 -0.204 0.000 2.330 209 Q HA 0.704 5.043 4.340 -0.002 0.000 0.269 209 Q C -1.083 174.813 176.000 -0.174 0.000 1.022 209 Q CA -0.455 55.251 55.803 -0.162 0.000 0.796 209 Q CB 2.422 31.085 28.738 -0.125 0.000 1.271 209 Q HN 0.584 nan 8.270 nan 0.000 0.450 210 L N 1.467 122.592 121.223 -0.162 0.000 2.362 210 L HA 0.979 5.318 4.340 -0.002 0.000 0.275 210 L C 0.304 177.056 176.870 -0.197 0.000 0.998 210 L CA -0.729 53.985 54.840 -0.210 0.000 0.820 210 L CB 1.877 43.799 42.059 -0.229 0.000 1.270 210 L HN 0.773 nan 8.230 nan 0.000 0.415 211 R N 2.337 122.676 120.500 -0.269 0.000 2.740 211 R HA 0.827 5.166 4.340 -0.002 0.000 0.273 211 R C -1.828 174.286 176.300 -0.310 0.000 0.998 211 R CA -0.552 55.441 56.100 -0.179 0.000 0.900 211 R CB 1.432 31.695 30.300 -0.062 0.000 1.223 211 R HN 0.389 nan 8.270 nan 0.000 0.466 212 F N 0.626 120.606 119.950 0.050 0.000 2.507 212 F HA 0.821 5.347 4.527 -0.002 0.000 0.327 212 F C 0.220 176.084 175.800 0.107 0.000 1.068 212 F CA -1.044 57.016 58.000 0.100 0.000 0.965 212 F CB 2.240 41.320 39.000 0.135 0.000 1.192 212 F HN 0.339 nan 8.300 nan 0.000 0.476 213 L N 1.974 123.390 121.223 0.321 0.000 2.401 213 L HA 0.795 5.134 4.340 -0.002 0.000 0.266 213 L C -0.182 176.726 176.870 0.063 0.000 0.991 213 L CA -1.058 53.878 54.840 0.159 0.000 0.818 213 L CB 1.917 44.023 42.059 0.078 0.000 1.321 213 L HN 0.655 nan 8.230 nan 0.000 0.413 214 R N 1.277 121.722 120.500 -0.091 0.000 2.272 214 R HA 0.545 4.884 4.340 -0.002 0.000 0.323 214 R C 0.638 176.815 176.300 -0.206 0.000 1.002 214 R CA 0.281 56.156 56.100 -0.374 0.000 0.900 214 R CB -0.080 29.970 30.300 -0.416 0.000 1.151 214 R HN 0.975 nan 8.270 nan 0.000 0.507 215 N N -0.266 118.343 118.700 -0.150 0.000 2.678 215 N HA -0.051 4.688 4.740 -0.002 0.000 0.250 215 N C 1.800 177.289 175.510 -0.035 0.000 1.136 215 N CA 2.812 55.829 53.050 -0.055 0.000 0.757 215 N CB -1.614 36.827 38.487 -0.077 0.000 1.135 215 N HN 2.436 nan 8.380 nan 0.000 0.565 216 G N -3.847 104.935 108.800 -0.031 0.000 3.031 216 G HA2 0.435 4.394 3.960 -0.002 0.000 0.198 216 G HA3 0.435 4.394 3.960 -0.002 0.000 0.198 216 G C 0.949 175.843 174.900 -0.011 0.000 1.242 216 G CA 1.257 46.349 45.100 -0.014 0.000 0.878 216 G HN 2.052 nan 8.290 nan 0.000 0.493 217 L N 1.655 122.865 121.223 -0.022 0.000 2.467 217 L HA 0.846 5.185 4.340 -0.002 0.000 0.270 217 L C 1.384 178.259 176.870 0.007 0.000 1.205 217 L CA 0.462 55.296 54.840 -0.011 0.000 0.828 217 L CB -0.523 41.523 42.059 -0.021 0.000 1.101 217 L HN 2.187 nan 8.230 nan 0.000 0.479 218 A N 1.734 124.567 122.820 0.022 0.000 2.520 218 A HA 0.570 4.889 4.320 -0.002 0.000 0.235 218 A C 1.082 178.710 177.584 0.073 0.000 1.065 218 A CA 0.516 52.582 52.037 0.049 0.000 0.764 218 A CB -0.037 18.988 19.000 0.040 0.000 1.002 218 A HN 2.605 nan 8.150 nan 0.000 0.502 219 A N 1.610 124.509 122.820 0.131 0.000 2.624 219 A HA 0.593 4.912 4.320 -0.002 0.000 0.287 219 A C 1.070 178.758 177.584 0.173 0.000 1.087 219 A CA 0.837 52.977 52.037 0.172 0.000 0.964 219 A CB -0.749 18.426 19.000 0.291 0.000 1.231 219 A HN 2.881 nan 8.150 nan 0.000 0.551 220 G N -0.090 108.796 108.800 0.144 0.000 2.814 220 G HA2 0.087 4.046 3.960 -0.002 0.000 0.677 220 G HA3 0.087 4.046 3.960 -0.002 0.000 0.677 220 G C -0.000 175.015 174.900 0.192 0.000 1.429 220 G CA -0.163 45.014 45.100 0.128 0.000 0.868 220 G HN 1.616 nan 8.290 nan 0.000 0.553 221 T N -0.139 114.501 114.554 0.143 0.000 2.811 221 T HA 0.672 5.021 4.350 -0.002 0.000 0.309 221 T C 1.248 176.055 174.700 0.177 0.000 1.005 221 T CA 0.647 62.844 62.100 0.161 0.000 0.955 221 T CB 1.078 69.991 68.868 0.074 0.000 0.970 221 T HN 1.935 nan 8.240 nan 0.000 0.496 222 G N 1.890 110.866 108.800 0.294 0.000 2.583 222 G HA2 0.454 4.413 3.960 -0.002 0.000 0.275 222 G HA3 0.454 4.413 3.960 -0.002 0.000 0.275 222 G C 0.356 175.340 174.900 0.141 0.000 1.342 222 G CA -0.419 44.788 45.100 0.179 0.000 1.030 222 G HN 1.208 nan 8.290 nan 0.000 0.520 223 Q N -0.740 119.114 119.800 0.089 0.000 2.257 223 Q HA 0.498 4.837 4.340 -0.002 0.000 0.273 223 Q C 0.507 176.567 176.000 0.101 0.000 1.153 223 Q CA 0.194 56.042 55.803 0.075 0.000 0.922 223 Q CB 0.029 28.792 28.738 0.042 0.000 1.242 223 Q HN 1.281 nan 8.270 nan 0.000 0.409 224 G N 1.411 110.273 108.800 0.103 0.000 2.461 224 G HA2 0.682 4.641 3.960 -0.002 0.000 0.329 224 G HA3 0.682 4.641 3.960 -0.002 0.000 0.329 224 G C -1.052 173.924 174.900 0.127 0.000 1.170 224 G CA -0.315 44.856 45.100 0.120 0.000 0.935 224 G HN 0.647 nan 8.290 nan 0.000 0.492 225 D N -0.980 119.515 120.400 0.158 0.000 2.655 225 D HA 0.533 5.172 4.640 -0.002 0.000 0.229 225 D C -1.081 175.383 176.300 0.272 0.000 1.229 225 D CA -0.076 54.008 54.000 0.141 0.000 0.807 225 D CB 2.497 43.343 40.800 0.077 0.000 1.514 225 D HN 0.396 nan 8.370 nan 0.000 0.444 226 F N -1.186 118.825 119.950 0.100 0.000 2.662 226 F HA 0.871 5.398 4.527 -0.001 0.000 0.312 226 F C -0.439 175.461 175.800 0.168 0.000 1.113 226 F CA -0.714 57.375 58.000 0.148 0.000 0.951 226 F CB 1.924 41.007 39.000 0.138 0.000 1.344 226 F HN 0.415 nan 8.300 nan 0.000 0.462 227 G N 0.459 109.491 108.800 0.386 0.000 2.576 227 G HA2 0.663 4.622 3.960 -0.002 0.000 0.290 227 G HA3 0.663 4.622 3.960 -0.002 0.000 0.290 227 G C -3.652 171.457 174.900 0.349 0.000 1.442 227 G CA -1.574 43.689 45.100 0.272 0.000 0.792 227 G HN 0.520 nan 8.290 nan 0.000 0.491 228 P HA 0.364 nan 4.420 nan 0.000 0.281 228 P C -0.807 176.415 177.300 -0.130 0.000 1.264 228 P CA -0.661 62.338 63.100 -0.168 0.000 0.824 228 P CB 1.695 33.276 31.700 -0.199 0.000 1.092 229 N N -0.776 117.801 118.700 -0.205 0.000 2.518 229 N HA 0.131 4.870 4.740 -0.002 0.000 0.284 229 N C 1.275 176.736 175.510 -0.081 0.000 1.230 229 N CA -0.408 52.586 53.050 -0.094 0.000 0.941 229 N CB 0.808 39.268 38.487 -0.044 0.000 1.219 229 N HN 0.388 nan 8.380 nan 0.000 0.560 230 S N -0.833 114.844 115.700 -0.039 0.000 2.507 230 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 230 S C 0.773 175.355 174.600 -0.031 0.000 0.988 230 S CA 0.841 59.021 58.200 -0.033 0.000 0.944 230 S CB -0.241 62.944 63.200 -0.025 0.000 0.762 230 S HN 0.672 nan 8.310 nan 0.000 0.526 231 D N -0.125 120.266 120.400 -0.015 0.000 2.349 231 D HA 0.229 4.868 4.640 -0.002 0.000 0.214 231 D C 1.434 177.761 176.300 0.046 0.000 1.063 231 D CA 0.680 54.683 54.000 0.005 0.000 0.847 231 D CB -0.319 40.504 40.800 0.037 0.000 0.933 231 D HN 0.574 nan 8.370 nan 0.000 0.513 232 G N 0.647 109.446 108.800 -0.002 0.000 2.194 232 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.236 232 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.236 232 G C 0.508 175.336 174.900 -0.120 0.000 0.987 232 G CA 0.405 45.503 45.100 -0.003 0.000 0.635 232 G HN 0.755 nan 8.290 nan 0.000 0.520 233 S N -0.421 115.255 115.700 -0.040 0.000 2.640 233 S HA 0.827 5.296 4.470 -0.002 0.000 0.262 233 S C 0.005 174.267 174.600 -0.562 0.000 1.232 233 S CA -0.165 57.965 58.200 -0.116 0.000 0.988 233 S CB 1.245 64.499 63.200 0.090 0.000 1.034 233 S HN 0.574 nan 8.310 nan 0.000 0.569 234 F N -1.189 118.516 119.950 -0.408 0.000 2.664 234 F HA 0.604 5.130 4.527 -0.002 0.000 0.329 234 F C 0.025 175.302 175.800 -0.871 0.000 1.090 234 F CA -0.794 56.818 58.000 -0.646 0.000 0.978 234 F CB 1.898 40.430 39.000 -0.779 0.000 1.378 234 F HN 0.871 nan 8.300 nan 0.000 0.495 235 H N 0.194 119.090 119.070 -0.291 0.000 2.930 235 H HA 0.831 5.386 4.556 -0.001 0.000 0.371 235 H C -1.745 173.734 175.328 0.252 0.000 1.169 235 H CA -0.565 55.462 56.048 -0.034 0.000 1.157 235 H CB 1.832 31.562 29.762 -0.053 0.000 1.789 235 H HN 0.874 nan 8.280 nan 0.000 0.547 236 A N 2.465 125.171 122.820 -0.191 0.000 2.604 236 A HA 0.651 4.971 4.320 -0.002 0.000 0.295 236 A C -1.299 176.122 177.584 -0.271 0.000 1.067 236 A CA -0.138 51.896 52.037 -0.004 0.000 0.683 236 A CB 1.300 20.418 19.000 0.197 0.000 1.281 236 A HN 1.044 nan 8.150 nan 0.000 0.407 237 S N -0.022 115.640 115.700 -0.064 0.000 2.556 237 S HA 0.876 5.345 4.470 -0.002 0.000 0.271 237 S C -0.678 173.950 174.600 0.047 0.000 1.135 237 S CA -0.289 57.885 58.200 -0.044 0.000 0.858 237 S CB 1.692 64.894 63.200 0.004 0.000 1.114 237 S HN 1.817 nan 8.310 nan 0.000 0.468 238 S N 0.609 116.355 115.700 0.076 0.000 2.548 238 S HA 0.832 5.301 4.470 -0.002 0.000 0.286 238 S C -1.144 173.646 174.600 0.317 0.000 1.098 238 S CA -0.455 57.849 58.200 0.173 0.000 0.930 238 S CB 1.574 64.863 63.200 0.148 0.000 1.070 238 S HN 0.845 nan 8.310 nan 0.000 0.480 239 S N 2.442 118.289 115.700 0.245 0.000 2.526 239 S HA 0.793 5.262 4.470 -0.002 0.000 0.293 239 S C -1.524 173.008 174.600 -0.114 0.000 1.092 239 S CA -0.565 57.698 58.200 0.105 0.000 0.980 239 S CB 1.526 64.754 63.200 0.046 0.000 1.048 239 S HN 0.660 nan 8.310 nan 0.000 0.483 240 L N 1.933 122.917 121.223 -0.399 0.000 2.422 240 L HA 0.599 4.938 4.340 -0.002 0.000 0.264 240 L C -0.635 175.987 176.870 -0.413 0.000 0.984 240 L CA 0.014 54.505 54.840 -0.582 0.000 0.819 240 L CB 2.332 43.611 42.059 -1.300 0.000 1.330 240 L HN 0.650 nan 8.230 nan 0.000 0.410 241 T N 3.646 118.022 114.554 -0.297 0.000 2.837 241 T HA 0.678 5.027 4.350 -0.002 0.000 0.285 241 T C -0.456 174.088 174.700 -0.261 0.000 0.984 241 T CA -0.302 61.665 62.100 -0.222 0.000 1.049 241 T CB 1.184 69.976 68.868 -0.127 0.000 0.947 241 T HN 0.569 nan 8.240 nan 0.000 0.472 242 V N -1.482 118.286 119.914 -0.243 0.000 3.160 242 V HA 1.005 5.124 4.120 -0.002 0.000 0.310 242 V C -0.193 175.859 176.094 -0.070 0.000 1.181 242 V CA -1.500 60.672 62.300 -0.213 0.000 1.047 242 V CB 1.085 32.638 31.823 -0.451 0.000 1.068 242 V HN 0.933 nan 8.190 nan 0.000 0.441 243 K N 0.644 121.054 120.400 0.016 0.000 2.270 243 K HA 0.627 4.946 4.320 -0.002 0.000 0.276 243 K C 0.368 176.996 176.600 0.046 0.000 1.023 243 K CA 0.192 56.500 56.287 0.036 0.000 0.955 243 K CB 0.405 32.942 32.500 0.062 0.000 0.975 243 K HN 1.078 nan 8.250 nan 0.000 0.471 244 S N 0.802 116.520 115.700 0.030 0.000 2.546 244 S HA 0.408 4.877 4.470 -0.002 0.000 0.290 244 S C 1.636 176.269 174.600 0.055 0.000 1.290 244 S CA 0.910 59.129 58.200 0.032 0.000 1.069 244 S CB 0.199 63.411 63.200 0.020 0.000 0.846 244 S HN 1.856 nan 8.310 nan 0.000 0.495 245 G N 3.122 111.957 108.800 0.057 0.000 2.205 245 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.261 245 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.261 245 G C 0.420 175.391 174.900 0.119 0.000 0.980 245 G CA 0.431 45.571 45.100 0.067 0.000 0.632 245 G HN 0.686 nan 8.290 nan 0.000 0.533 246 D N 0.267 120.774 120.400 0.179 0.000 2.339 246 D HA 0.267 4.906 4.640 -0.002 0.000 0.217 246 D C 2.040 178.576 176.300 0.393 0.000 1.050 246 D CA 0.795 55.013 54.000 0.363 0.000 0.856 246 D CB 0.043 41.055 40.800 0.353 0.000 0.922 246 D HN 0.503 nan 8.370 nan 0.000 0.518 247 E N -1.305 119.017 120.200 0.205 0.000 2.333 247 E HA -0.128 4.221 4.350 -0.002 0.000 0.198 247 E C 2.030 178.708 176.600 0.129 0.000 1.007 247 E CA 1.398 57.910 56.400 0.187 0.000 0.845 247 E CB -0.746 28.995 29.700 0.068 0.000 0.766 247 E HN 0.666 nan 8.360 nan 0.000 0.507 248 H N -0.646 118.385 119.070 -0.065 0.000 2.546 248 H HA 0.095 4.650 4.556 -0.002 0.000 0.277 248 H C 1.127 176.301 175.328 -0.257 0.000 1.004 248 H CA 1.482 57.407 56.048 -0.204 0.000 1.231 248 H CB -0.661 28.907 29.762 -0.324 0.000 1.382 248 H HN 0.392 nan 8.280 nan 0.000 0.580 249 H N -2.528 116.586 119.070 0.074 0.000 2.592 249 H HA 0.228 4.783 4.556 -0.002 0.000 0.265 249 H C -0.478 174.772 175.328 -0.129 0.000 0.955 249 H CA -0.126 55.886 56.048 -0.060 0.000 1.175 249 H CB 0.266 29.931 29.762 -0.162 0.000 1.433 249 H HN 0.665 nan 8.280 nan 0.000 0.537 250 Y N 0.926 121.305 120.300 0.132 0.000 2.334 250 Y HA 0.360 4.909 4.550 -0.001 0.000 0.328 250 Y C 0.441 176.418 175.900 0.129 0.000 1.130 250 Y CA -1.245 56.940 58.100 0.141 0.000 1.163 250 Y CB 1.023 39.570 38.460 0.146 0.000 1.207 250 Y HN 0.210 nan 8.280 nan 0.000 0.471 251 C N 0.882 120.351 119.300 0.282 0.000 2.994 251 C HA 0.828 5.287 4.460 -0.002 0.000 0.304 251 C C -0.453 174.624 174.990 0.144 0.000 1.273 251 C CA -1.393 57.732 59.018 0.179 0.000 1.537 251 C CB 0.913 28.707 27.740 0.090 0.000 2.001 251 C HN 1.052 nan 8.230 nan 0.000 0.471 252 c N 3.388 121.998 118.600 0.016 0.000 2.376 252 c HA 0.821 5.390 4.570 -0.002 0.000 0.335 252 c C -0.613 173.396 174.090 -0.135 0.000 1.229 252 c CA -0.359 55.864 56.329 -0.176 0.000 1.867 252 c CB 0.159 42.507 42.510 -0.271 0.000 2.319 252 c HN 0.807 nan 8.230 nan 0.000 0.515 253 I N 6.169 126.634 120.570 -0.176 0.000 2.389 253 I HA 0.418 4.587 4.170 -0.002 0.000 0.288 253 I C 0.072 176.096 176.117 -0.155 0.000 0.999 253 I CA -0.303 60.923 61.300 -0.124 0.000 1.129 253 I CB 1.160 39.110 38.000 -0.084 0.000 1.288 253 I HN 0.482 nan 8.210 nan 0.000 0.444 254 V N 6.342 126.177 119.914 -0.132 0.000 2.581 254 V HA 0.808 4.927 4.120 -0.002 0.000 0.303 254 V C -0.020 176.005 176.094 -0.116 0.000 1.041 254 V CA -0.116 62.093 62.300 -0.151 0.000 0.907 254 V CB 1.720 33.440 31.823 -0.172 0.000 0.994 254 V HN 0.934 nan 8.190 nan 0.000 0.442 255 Q N 3.699 123.425 119.800 -0.124 0.000 2.337 255 Q HA 0.731 5.070 4.340 -0.002 0.000 0.270 255 Q C -1.337 174.620 176.000 -0.071 0.000 1.043 255 Q CA -0.598 55.151 55.803 -0.091 0.000 0.794 255 Q CB 1.728 30.410 28.738 -0.094 0.000 1.281 255 Q HN 1.234 nan 8.270 nan 0.000 0.446 256 H N 0.163 119.130 119.070 -0.172 0.000 3.068 256 H HA 0.647 5.202 4.556 -0.001 0.000 0.342 256 H C 0.509 175.766 175.328 -0.119 0.000 1.284 256 H CA 0.400 56.335 56.048 -0.188 0.000 1.181 256 H CB 1.896 31.507 29.762 -0.250 0.000 1.898 256 H HN 0.755 nan 8.280 nan 0.000 0.540 257 A N 2.196 124.603 122.820 -0.687 0.000 2.209 257 A HA 0.086 4.405 4.320 -0.002 0.000 0.212 257 A C 2.031 179.509 177.584 -0.175 0.000 1.158 257 A CA 1.231 53.040 52.037 -0.380 0.000 0.742 257 A CB -0.747 18.018 19.000 -0.391 0.000 0.790 257 A HN 0.770 nan 8.150 nan 0.000 0.472 258 G N -0.781 108.018 108.800 -0.001 0.000 2.623 258 G HA2 0.306 4.265 3.960 -0.002 0.000 0.214 258 G HA3 0.306 4.265 3.960 -0.002 0.000 0.214 258 G C 0.527 175.497 174.900 0.116 0.000 1.138 258 G CA 0.105 45.314 45.100 0.181 0.000 0.794 258 G HN 0.409 nan 8.290 nan 0.000 0.535 259 L N -0.735 120.536 121.223 0.079 0.000 2.334 259 L HA 0.616 4.955 4.340 -0.002 0.000 0.270 259 L C 1.411 178.285 176.870 0.007 0.000 1.018 259 L CA -0.769 54.094 54.840 0.039 0.000 0.811 259 L CB 2.024 44.100 42.059 0.029 0.000 1.271 259 L HN -0.023 nan 8.230 nan 0.000 0.443 260 A N 0.538 123.361 122.820 0.005 0.000 2.095 260 A HA 0.389 4.708 4.320 -0.002 0.000 0.212 260 A C 0.801 178.378 177.584 -0.012 0.000 1.162 260 A CA 1.095 53.129 52.037 -0.005 0.000 0.753 260 A CB -0.040 18.961 19.000 0.002 0.000 0.840 260 A HN 0.749 nan 8.150 nan 0.000 0.468 261 Q N -0.271 119.522 119.800 -0.011 0.000 2.421 261 Q HA 0.614 4.953 4.340 -0.002 0.000 0.280 261 Q C -3.177 172.810 176.000 -0.022 0.000 1.085 261 Q CA -2.103 53.689 55.803 -0.017 0.000 0.807 261 Q CB 0.002 28.732 28.738 -0.012 0.000 1.405 261 Q HN 0.179 nan 8.270 nan 0.000 0.419 262 P HA 0.283 nan 4.420 nan 0.000 0.264 262 P C -1.033 176.247 177.300 -0.033 0.000 1.183 262 P CA -0.066 63.011 63.100 -0.038 0.000 0.763 262 P CB 0.413 32.089 31.700 -0.041 0.000 0.807 263 L N 4.150 125.349 121.223 -0.040 0.000 2.346 263 L HA 0.406 4.745 4.340 -0.002 0.000 0.276 263 L C 0.062 176.910 176.870 -0.037 0.000 1.006 263 L CA -0.482 54.339 54.840 -0.031 0.000 0.817 263 L CB 1.373 43.416 42.059 -0.027 0.000 1.272 263 L HN 0.252 nan 8.230 nan 0.000 0.421 264 R N 3.564 124.050 120.500 -0.023 0.000 2.297 264 R HA 0.645 4.984 4.340 -0.002 0.000 0.308 264 R C -1.258 175.036 176.300 -0.010 0.000 1.029 264 R CA -0.726 55.364 56.100 -0.018 0.000 0.929 264 R CB 1.434 31.730 30.300 -0.005 0.000 1.046 264 R HN 0.390 nan 8.270 nan 0.000 0.461 265 V N 3.337 123.245 119.914 -0.010 0.000 2.487 265 V HA 0.251 4.370 4.120 -0.002 0.000 0.298 265 V C -0.003 176.109 176.094 0.029 0.000 1.028 265 V CA -0.893 61.410 62.300 0.005 0.000 0.860 265 V CB 1.841 33.660 31.823 -0.007 0.000 0.991 265 V HN 0.669 nan 8.190 nan 0.000 0.427 266 E N 2.622 122.844 120.200 0.036 0.000 2.239 266 E HA 0.713 5.062 4.350 -0.002 0.000 0.261 266 E C 0.337 176.972 176.600 0.058 0.000 1.016 266 E CA -0.462 55.968 56.400 0.049 0.000 0.882 266 E CB 1.649 31.369 29.700 0.034 0.000 1.190 266 E HN 0.583 nan 8.360 nan 0.000 0.415 267 L N 0.000 121.261 121.223 0.063 0.000 2.949 267 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 267 L CA 0.000 54.877 54.840 0.062 0.000 0.813 267 L CB 0.000 42.097 42.059 0.064 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502