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 3gpt_1_W DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.527 174.600 -0.122 0.000 1.055 -8 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 -8 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 -7 D N 4.220 124.556 120.400 -0.107 0.000 2.346 -7 D HA 0.302 4.942 4.640 0.000 0.000 0.260 -7 D C -1.935 174.258 176.300 -0.178 0.000 1.252 -7 D CA -1.719 52.202 54.000 -0.132 0.000 0.895 -7 D CB 1.266 42.022 40.800 -0.072 0.000 1.097 -7 D HN 0.019 nan 8.370 nan 0.000 0.489 -6 P HA -0.092 nan 4.420 nan 0.000 0.218 -6 P C 0.743 177.954 177.300 -0.149 0.000 1.146 -6 P CA 0.822 63.697 63.100 -0.374 0.000 0.813 -6 P CB 0.308 31.383 31.700 -1.042 0.000 0.778 -5 S N -1.669 113.981 115.700 -0.082 0.000 2.671 -5 S HA 0.111 4.581 4.470 0.000 0.000 0.220 -5 S C 0.999 175.603 174.600 0.007 0.000 0.951 -5 S CA 0.336 58.550 58.200 0.024 0.000 0.932 -5 S CB -0.389 62.857 63.200 0.078 0.000 0.777 -5 S HN 0.060 nan 8.310 nan 0.000 0.508 -4 S N 0.364 116.047 115.700 -0.029 0.000 2.952 -4 S HA 0.379 4.849 4.470 0.000 0.000 0.251 -4 S C 1.003 175.577 174.600 -0.043 0.000 1.021 -4 S CA -0.398 57.785 58.200 -0.028 0.000 1.067 -4 S CB 0.220 63.402 63.200 -0.030 0.000 1.002 -4 S HN 0.359 nan 8.310 nan 0.000 0.574 -3 I N 1.515 122.056 120.570 -0.048 0.000 2.385 -3 I HA 0.019 4.189 4.170 0.000 0.000 0.244 -3 I C 1.410 177.490 176.117 -0.062 0.000 1.089 -3 I CA 1.141 62.407 61.300 -0.057 0.000 1.410 -3 I CB -0.393 37.571 38.000 -0.060 0.000 1.117 -3 I HN 0.289 nan 8.210 nan 0.000 0.429 -2 N N 0.114 118.781 118.700 -0.055 0.000 2.409 -2 N HA 0.185 4.925 4.740 0.000 0.000 0.174 -2 N C 0.810 176.284 175.510 -0.060 0.000 1.037 -2 N CA 0.576 53.579 53.050 -0.078 0.000 0.898 -2 N CB 0.443 38.871 38.487 -0.098 0.000 1.010 -2 N HN 0.401 nan 8.380 nan 0.000 0.445 2 I N -2.062 118.543 120.570 0.059 0.000 3.074 2 I HA 0.931 5.101 4.170 0.000 0.000 0.310 2 I C -1.171 174.967 176.117 0.034 0.000 1.153 2 I CA -1.524 59.797 61.300 0.034 0.000 0.993 2 I CB 2.290 40.292 38.000 0.003 0.000 1.237 2 I HN 0.437 nan 8.210 nan 0.000 0.443 3 V N 3.024 122.949 119.914 0.018 0.000 2.932 3 V HA 0.641 4.761 4.120 0.000 0.000 0.307 3 V C -1.094 174.995 176.094 -0.009 0.000 1.147 3 V CA -0.659 61.653 62.300 0.019 0.000 0.951 3 V CB 2.413 34.267 31.823 0.052 0.000 1.031 3 V HN 0.661 nan 8.190 nan 0.000 0.426 4 V N 3.287 123.193 119.914 -0.012 0.000 2.808 4 V HA 0.971 5.091 4.120 0.000 0.000 0.308 4 V C -0.628 175.465 176.094 -0.002 0.000 1.099 4 V CA 0.164 62.446 62.300 -0.029 0.000 0.920 4 V CB 1.965 33.748 31.823 -0.066 0.000 1.014 4 V HN 1.368 nan 8.190 nan 0.000 0.425 5 A N 7.353 130.180 122.820 0.011 0.000 2.401 5 A HA 1.002 5.322 4.320 0.000 0.000 0.310 5 A C -0.857 176.752 177.584 0.042 0.000 1.075 5 A CA -0.725 51.325 52.037 0.022 0.000 0.746 5 A CB 1.978 20.990 19.000 0.019 0.000 1.277 5 A HN 0.930 nan 8.150 nan 0.000 0.425 6 M N 1.112 120.748 119.600 0.059 0.000 2.531 6 M HA 0.441 4.921 4.480 0.000 0.000 0.286 6 M C -0.286 176.088 176.300 0.124 0.000 1.232 6 M CA -0.486 54.884 55.300 0.117 0.000 0.877 6 M CB 2.930 35.649 32.600 0.198 0.000 1.726 6 M HN 0.878 nan 8.290 nan 0.000 0.463 7 T N -0.851 113.809 114.554 0.177 0.000 2.929 7 T HA 0.925 5.275 4.350 0.000 0.000 0.284 7 T C -0.098 174.732 174.700 0.216 0.000 1.014 7 T CA -0.604 61.590 62.100 0.156 0.000 1.051 7 T CB 1.925 70.859 68.868 0.109 0.000 1.028 7 T HN 0.841 nan 8.240 nan 0.000 0.485 8 G N 0.418 109.293 108.800 0.124 0.000 2.827 8 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 8 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 8 G C -1.261 173.672 174.900 0.055 0.000 1.362 8 G CA -1.153 43.995 45.100 0.080 0.000 0.809 8 G HN 0.738 nan 8.290 nan 0.000 0.522 9 K N 0.996 121.414 120.400 0.031 0.000 2.361 9 K HA 0.255 4.575 4.320 0.000 0.000 0.283 9 K C 1.682 178.300 176.600 0.031 0.000 1.078 9 K CA 1.166 57.469 56.287 0.027 0.000 1.041 9 K CB 0.046 32.553 32.500 0.013 0.000 0.932 9 K HN 0.950 nan 8.250 nan 0.000 0.462 10 S N 2.509 118.224 115.700 0.025 0.000 2.547 10 S HA -0.432 4.038 4.470 0.000 0.000 0.428 10 S C 1.784 176.405 174.600 0.036 0.000 1.180 10 S CA 2.164 60.382 58.200 0.031 0.000 2.217 10 S CB -1.922 61.301 63.200 0.038 0.000 1.761 10 S HN 1.021 nan 8.310 nan 0.000 0.498 11 C N 3.021 122.349 119.300 0.046 0.000 2.625 11 C HA 0.558 5.018 4.460 0.000 0.000 0.285 11 C C 1.029 176.051 174.990 0.053 0.000 1.279 11 C CA -0.536 58.508 59.018 0.043 0.000 1.698 11 C CB -1.922 25.837 27.740 0.032 0.000 1.821 11 C HN 0.787 nan 8.230 nan 0.000 0.600 12 K N 2.217 122.466 120.400 -0.252 0.000 2.253 12 K HA 0.423 4.743 4.320 0.000 0.000 0.273 12 K C 0.609 177.110 176.600 -0.165 0.000 1.118 12 K CA 0.769 56.953 56.287 -0.172 0.000 1.100 12 K CB -0.592 31.847 32.500 -0.101 0.000 0.932 12 K HN 0.935 nan 8.250 nan 0.000 0.433 13 A N 3.086 125.918 122.820 0.020 0.000 2.598 13 A HA -0.192 4.128 4.320 0.000 0.000 0.678 13 A C -0.313 177.275 177.584 0.006 0.000 1.018 13 A CA 0.535 52.579 52.037 0.011 0.000 1.181 13 A CB -0.678 18.351 19.000 0.049 0.000 3.481 13 A HN 0.985 nan 8.150 nan 0.000 0.561 14 I N 0.950 121.523 120.570 0.005 0.000 2.607 14 I HA 0.729 4.899 4.170 0.000 0.000 0.290 14 I C 0.036 176.200 176.117 0.078 0.000 1.129 14 I CA 0.129 61.441 61.300 0.020 0.000 1.042 14 I CB 1.759 39.748 38.000 -0.018 0.000 1.242 14 I HN 1.730 nan 8.210 nan 0.000 0.421 15 A N 5.881 128.728 122.820 0.045 0.000 2.527 15 A HA 0.948 5.268 4.320 0.000 0.000 0.293 15 A C -1.166 176.429 177.584 0.019 0.000 1.117 15 A CA -0.393 51.665 52.037 0.035 0.000 0.723 15 A CB 1.472 20.458 19.000 -0.023 0.000 1.313 15 A HN 1.127 nan 8.150 nan 0.000 0.411 16 C N 0.376 119.679 119.300 0.006 0.000 3.285 16 C HA 0.807 5.267 4.460 0.000 0.000 0.325 16 C C -0.833 174.163 174.990 0.009 0.000 1.304 16 C CA -0.489 58.534 59.018 0.009 0.000 1.319 16 C CB 1.111 28.856 27.740 0.008 0.000 1.640 16 C HN 1.069 nan 8.230 nan 0.000 0.477 17 D N 0.882 121.306 120.400 0.040 0.000 2.478 17 D HA 0.373 5.013 4.640 0.000 0.000 0.269 17 D C 0.335 176.701 176.300 0.109 0.000 1.232 17 D CA -0.713 53.330 54.000 0.071 0.000 1.059 17 D CB 0.701 41.550 40.800 0.082 0.000 1.104 17 D HN 0.724 nan 8.370 nan 0.000 0.566 18 L N -1.584 119.741 121.223 0.170 0.000 3.016 18 L HA 0.241 4.581 4.340 0.000 0.000 0.267 18 L C 1.192 178.258 176.870 0.326 0.000 1.182 18 L CA -0.509 54.466 54.840 0.225 0.000 0.997 18 L CB 0.139 42.325 42.059 0.213 0.000 1.354 18 L HN 0.215 nan 8.230 nan 0.000 0.569 19 R N 1.848 122.523 120.500 0.291 0.000 2.641 19 R HA 0.367 4.707 4.340 0.000 0.000 0.269 19 R C -0.986 175.429 176.300 0.192 0.000 1.074 19 R CA -0.075 56.180 56.100 0.259 0.000 1.133 19 R CB 0.880 31.219 30.300 0.064 0.000 1.029 19 R HN -0.051 nan 8.270 nan 0.000 0.488 20 L N 3.692 124.971 121.223 0.093 0.000 2.555 20 L HA 0.506 4.846 4.340 0.000 0.000 0.264 20 L C -1.201 175.607 176.870 -0.103 0.000 0.972 20 L CA 0.001 54.789 54.840 -0.088 0.000 0.876 20 L CB 1.130 43.046 42.059 -0.238 0.000 1.216 20 L HN 0.874 nan 8.230 nan 0.000 0.415 21 G N 1.868 110.580 108.800 -0.147 0.000 2.788 21 G HA2 0.565 4.525 3.960 0.000 0.000 0.293 21 G HA3 0.565 4.525 3.960 0.000 0.000 0.293 21 G C -1.237 173.592 174.900 -0.118 0.000 1.305 21 G CA -0.478 44.528 45.100 -0.158 0.000 1.005 21 G HN 0.448 nan 8.290 nan 0.000 0.496 22 S N 0.740 116.380 115.700 -0.100 0.000 2.399 22 S HA 0.394 4.864 4.470 0.000 0.000 0.215 22 S C 0.380 174.936 174.600 -0.074 0.000 1.456 22 S CA -0.456 57.700 58.200 -0.074 0.000 1.199 22 S CB -0.150 63.020 63.200 -0.051 0.000 1.063 22 S HN 0.659 nan 8.310 nan 0.000 0.476 23 Q N 0.705 120.458 119.800 -0.077 0.000 1.659 23 Q HA -0.246 4.094 4.340 0.000 0.000 0.347 23 Q C 1.529 177.476 176.000 -0.088 0.000 0.831 23 Q CA 1.928 57.688 55.803 -0.071 0.000 0.873 23 Q CB -2.206 26.499 28.738 -0.055 0.000 3.305 23 Q HN 0.816 nan 8.270 nan 0.000 0.659 24 S N 0.671 116.326 115.700 -0.075 0.000 2.522 24 S HA 0.106 4.576 4.470 0.000 0.000 0.227 24 S C 0.926 175.465 174.600 -0.102 0.000 0.986 24 S CA 0.730 58.879 58.200 -0.085 0.000 0.929 24 S CB -0.028 63.137 63.200 -0.057 0.000 0.769 24 S HN 0.324 nan 8.310 nan 0.000 0.529 25 L N 2.973 124.142 121.223 -0.090 0.000 2.278 25 L HA 0.648 4.988 4.340 0.000 0.000 0.287 25 L C 0.499 177.285 176.870 -0.139 0.000 1.072 25 L CA -0.199 54.593 54.840 -0.080 0.000 0.819 25 L CB 0.346 42.384 42.059 -0.034 0.000 1.176 25 L HN 0.187 nan 8.230 nan 0.000 0.435 26 G N 4.025 112.696 108.800 -0.215 0.000 2.378 26 G HA2 0.416 4.376 3.960 0.000 0.000 0.255 26 G HA3 0.416 4.376 3.960 0.000 0.000 0.255 26 G C 0.379 175.294 174.900 0.024 0.000 1.270 26 G CA -0.288 44.531 45.100 -0.469 0.000 0.876 26 G HN 0.608 nan 8.290 nan 0.000 0.521 27 V N 1.483 121.456 119.914 0.098 0.000 3.090 27 V HA 0.268 4.388 4.120 0.000 0.000 0.237 27 V C 1.108 177.391 176.094 0.316 0.000 1.209 27 V CA 1.173 63.589 62.300 0.193 0.000 1.209 27 V CB 0.780 32.636 31.823 0.055 0.000 0.971 27 V HN 0.681 nan 8.190 nan 0.000 0.477 28 S N 0.736 116.672 115.700 0.393 0.000 2.540 28 S HA 0.368 4.838 4.470 0.000 0.000 0.275 28 S C -0.143 174.771 174.600 0.523 0.000 1.123 28 S CA -0.412 58.005 58.200 0.363 0.000 0.907 28 S CB 1.373 64.718 63.200 0.242 0.000 1.081 28 S HN 0.615 nan 8.310 nan 0.000 0.476 29 N N 2.206 121.097 118.700 0.318 0.000 2.234 29 N HA 0.265 5.005 4.740 0.000 0.000 0.227 29 N C -0.072 175.559 175.510 0.202 0.000 1.151 29 N CA -0.525 52.687 53.050 0.271 0.000 0.865 29 N CB 0.298 38.672 38.487 -0.188 0.000 1.066 29 N HN 0.366 nan 8.380 nan 0.000 0.515 30 K N 0.529 121.069 120.400 0.232 0.000 2.706 30 K HA 0.124 4.444 4.320 0.000 0.000 0.203 30 K C -1.176 175.575 176.600 0.252 0.000 1.102 30 K CA -0.447 55.963 56.287 0.204 0.000 1.058 30 K CB 0.336 32.921 32.500 0.141 0.000 0.779 30 K HN 0.062 nan 8.250 nan 0.000 0.483 31 F N 3.613 123.648 119.950 0.142 0.000 2.406 31 F HA 0.155 4.682 4.527 0.000 0.000 0.358 31 F C 0.138 175.997 175.800 0.097 0.000 1.161 31 F CA -0.704 57.373 58.000 0.128 0.000 1.185 31 F CB 0.121 39.202 39.000 0.135 0.000 1.421 31 F HN -0.029 nan 8.300 nan 0.000 0.576 32 E N 5.048 125.094 120.200 -0.256 0.000 2.360 32 E HA 0.063 4.413 4.350 0.000 0.000 0.269 32 E C 0.182 176.445 176.600 -0.562 0.000 1.022 32 E CA -0.159 56.070 56.400 -0.285 0.000 0.887 32 E CB 0.983 30.562 29.700 -0.201 0.000 0.990 32 E HN 0.616 nan 8.360 nan 0.000 0.426 33 K N 1.650 121.813 120.400 -0.395 0.000 2.414 33 K HA 0.247 4.567 4.320 0.000 0.000 0.204 33 K C -0.117 176.162 176.600 -0.536 0.000 1.026 33 K CA -0.081 55.984 56.287 -0.371 0.000 1.108 33 K CB 0.602 33.079 32.500 -0.038 0.000 0.855 33 K HN 0.325 nan 8.250 nan 0.000 0.517 34 I N 1.341 121.486 120.570 -0.708 0.000 2.404 34 I HA 0.396 4.566 4.170 0.000 0.000 0.293 34 I C -0.405 175.172 176.117 -0.900 0.000 0.992 34 I CA -0.663 60.303 61.300 -0.557 0.000 1.149 34 I CB 0.739 38.601 38.000 -0.230 0.000 1.315 34 I HN -0.101 nan 8.210 nan 0.000 0.446 35 F N 4.069 123.922 119.950 -0.162 0.000 2.640 35 F HA 0.604 5.131 4.527 0.000 0.000 0.324 35 F C 0.223 175.639 175.800 -0.640 0.000 1.077 35 F CA -0.741 57.042 58.000 -0.362 0.000 0.965 35 F CB 1.543 40.334 39.000 -0.349 0.000 1.351 35 F HN 0.627 nan 8.300 nan 0.000 0.487 39 G N 2.098 110.872 108.800 -0.043 0.000 2.556 39 G HA2 -0.360 3.600 3.960 0.000 0.000 0.283 39 G HA3 -0.360 3.600 3.960 0.000 0.000 0.283 39 G C 0.602 175.496 174.900 -0.011 0.000 1.177 39 G CA 0.635 45.750 45.100 0.026 0.000 0.978 39 G HN 1.305 nan 8.290 nan 0.000 0.554 40 H N 0.293 119.329 119.070 -0.058 0.000 2.517 40 H HA 0.500 5.056 4.556 0.000 0.000 0.282 40 H C 0.506 175.846 175.328 0.020 0.000 1.023 40 H CA 0.638 56.683 56.048 -0.004 0.000 1.169 40 H CB -0.489 29.307 29.762 0.056 0.000 1.454 40 H HN 0.449 nan 8.280 nan 0.000 0.556 41 V N 2.046 121.690 119.914 -0.451 0.000 2.427 41 V HA 0.227 4.347 4.120 0.000 0.000 0.286 41 V C -0.526 175.349 176.094 -0.364 0.000 1.034 41 V CA -0.548 61.547 62.300 -0.342 0.000 0.893 41 V CB 0.864 32.365 31.823 -0.536 0.000 0.982 41 V HN 0.049 nan 8.190 nan 0.000 0.452 42 F N 4.843 124.702 119.950 -0.151 0.000 2.443 42 F HA 0.696 5.223 4.527 0.000 0.000 0.335 42 F C -0.187 175.601 175.800 -0.021 0.000 1.104 42 F CA -0.833 57.077 58.000 -0.151 0.000 1.013 42 F CB 1.761 40.637 39.000 -0.207 0.000 1.136 42 F HN 0.295 nan 8.300 nan 0.000 0.470 43 L N 2.756 124.058 121.223 0.132 0.000 2.372 43 L HA 0.815 5.155 4.340 0.000 0.000 0.274 43 L C -0.394 176.638 176.870 0.271 0.000 0.988 43 L CA -0.149 54.865 54.840 0.291 0.000 0.833 43 L CB 1.428 43.771 42.059 0.473 0.000 1.236 43 L HN 0.606 nan 8.230 nan 0.000 0.410 44 G N 5.764 114.698 108.800 0.224 0.000 2.371 44 G HA2 0.692 4.652 3.960 0.000 0.000 0.326 44 G HA3 0.692 4.652 3.960 0.000 0.000 0.326 44 G C -1.044 173.998 174.900 0.236 0.000 1.127 44 G CA -0.463 44.733 45.100 0.160 0.000 0.885 44 G HN 0.588 nan 8.290 nan 0.000 0.477 45 I N 1.650 122.375 120.570 0.259 0.000 2.512 45 I HA 0.329 4.499 4.170 0.000 0.000 0.287 45 I C 0.285 176.542 176.117 0.234 0.000 1.069 45 I CA -0.789 60.671 61.300 0.267 0.000 1.056 45 I CB 2.440 40.636 38.000 0.327 0.000 1.229 45 I HN 0.615 nan 8.210 nan 0.000 0.429 46 T N 1.650 116.321 114.554 0.194 0.000 2.937 46 T HA 0.960 5.310 4.350 0.000 0.000 0.283 46 T C 0.317 175.129 174.700 0.186 0.000 1.012 46 T CA -0.015 62.193 62.100 0.181 0.000 0.997 46 T CB 2.134 71.081 68.868 0.131 0.000 1.136 46 T HN 1.202 nan 8.240 nan 0.000 0.551 47 G N 0.171 109.073 108.800 0.170 0.000 2.378 47 G HA2 0.122 4.082 3.960 0.000 0.000 0.198 47 G HA3 0.122 4.082 3.960 0.000 0.000 0.198 47 G C -1.004 173.992 174.900 0.159 0.000 1.223 47 G CA -0.495 44.705 45.100 0.167 0.000 1.088 47 G HN 1.148 nan 8.290 nan 0.000 0.530 48 L N 1.885 123.216 121.223 0.179 0.000 2.500 48 L HA 0.588 4.928 4.340 0.000 0.000 0.272 48 L C 2.108 179.071 176.870 0.155 0.000 1.149 48 L CA 1.497 56.424 54.840 0.145 0.000 0.897 48 L CB 0.593 42.771 42.059 0.199 0.000 1.178 48 L HN 1.675 nan 8.230 nan 0.000 0.473 49 A N 3.453 126.325 122.820 0.087 0.000 1.917 49 A HA -0.252 4.068 4.320 0.000 0.000 0.219 49 A C 2.154 179.836 177.584 0.165 0.000 1.182 49 A CA 2.341 54.437 52.037 0.098 0.000 0.633 49 A CB -0.990 17.859 19.000 -0.252 0.000 0.819 49 A HN 0.873 nan 8.150 nan 0.000 0.448 50 T N -0.984 113.633 114.554 0.104 0.000 2.759 50 T HA -0.162 4.188 4.350 0.000 0.000 0.269 50 T C 1.443 176.212 174.700 0.115 0.000 1.042 50 T CA 2.002 64.167 62.100 0.108 0.000 1.140 50 T CB -0.548 68.373 68.868 0.088 0.000 0.864 50 T HN 0.476 nan 8.240 nan 0.000 0.455 51 D N 0.232 120.717 120.400 0.142 0.000 2.194 51 D HA 0.033 4.673 4.640 0.000 0.000 0.204 51 D C 2.234 178.546 176.300 0.019 0.000 0.964 51 D CA 0.517 54.577 54.000 0.099 0.000 0.846 51 D CB -0.361 40.564 40.800 0.209 0.000 0.962 51 D HN 0.308 nan 8.370 nan 0.000 0.490 52 V N 0.901 120.898 119.914 0.138 0.000 2.343 52 V HA -0.225 3.895 4.120 0.000 0.000 0.247 52 V C 2.391 178.525 176.094 0.066 0.000 1.051 52 V CA 1.901 64.308 62.300 0.179 0.000 1.036 52 V CB -0.696 31.360 31.823 0.388 0.000 0.654 52 V HN 0.236 nan 8.190 nan 0.000 0.451 53 T N -0.787 113.841 114.554 0.123 0.000 2.737 53 T HA -0.179 4.171 4.350 0.000 0.000 0.265 53 T C 1.969 176.607 174.700 -0.104 0.000 1.038 53 T CA 2.009 64.128 62.100 0.033 0.000 1.144 53 T CB -0.385 68.566 68.868 0.138 0.000 0.866 53 T HN 0.510 nan 8.240 nan 0.000 0.434 54 T N 2.515 117.008 114.554 -0.102 0.000 2.708 54 T HA 0.045 4.395 4.350 0.000 0.000 0.266 54 T C 1.988 176.471 174.700 -0.362 0.000 1.037 54 T CA 0.846 62.832 62.100 -0.191 0.000 1.146 54 T CB -0.474 68.302 68.868 -0.153 0.000 0.865 54 T HN 0.214 nan 8.240 nan 0.000 0.435 55 L N 1.282 122.238 121.223 -0.445 0.000 2.083 55 L HA -0.152 4.188 4.340 0.000 0.000 0.209 55 L C 2.649 179.272 176.870 -0.412 0.000 1.083 55 L CA 1.401 55.891 54.840 -0.582 0.000 0.752 55 L CB -0.630 41.185 42.059 -0.406 0.000 0.899 55 L HN 0.326 nan 8.230 nan 0.000 0.433 56 N N 0.498 119.000 118.700 -0.331 0.000 2.084 56 N HA -0.230 4.510 4.740 0.000 0.000 0.190 56 N C 1.691 177.085 175.510 -0.193 0.000 1.030 56 N CA 1.686 54.523 53.050 -0.354 0.000 0.849 56 N CB -0.009 37.844 38.487 -1.056 0.000 1.012 56 N HN 0.295 nan 8.380 nan 0.000 0.423 57 E N -0.314 119.756 120.200 -0.217 0.000 2.110 57 E HA -0.207 4.143 4.350 0.000 0.000 0.193 57 E C 1.968 178.481 176.600 -0.145 0.000 0.988 57 E CA 1.076 57.403 56.400 -0.123 0.000 0.804 57 E CB -0.191 29.450 29.700 -0.099 0.000 0.745 57 E HN 0.518 nan 8.360 nan 0.000 0.458 58 M N 0.057 119.460 119.600 -0.329 0.000 2.099 58 M HA -0.147 4.333 4.480 0.000 0.000 0.262 58 M C 1.642 177.716 176.300 -0.376 0.000 1.067 58 M CA 1.661 56.686 55.300 -0.459 0.000 1.124 58 M CB -0.051 32.103 32.600 -0.744 0.000 1.353 58 M HN 0.074 nan 8.290 nan 0.000 0.410 59 F N -0.257 119.541 119.950 -0.254 0.000 2.293 59 F HA -0.110 4.417 4.527 0.000 0.000 0.300 59 F C 2.675 178.138 175.800 -0.563 0.000 1.086 59 F CA 0.847 58.615 58.000 -0.386 0.000 1.375 59 F CB -0.381 38.359 39.000 -0.432 0.000 1.045 59 F HN 0.222 nan 8.300 nan 0.000 0.516 60 R N -0.248 120.150 120.500 -0.171 0.000 2.066 60 R HA -0.231 4.109 4.340 0.000 0.000 0.232 60 R C 2.325 178.654 176.300 0.047 0.000 1.131 60 R CA 1.600 57.697 56.100 -0.004 0.000 0.955 60 R CB -0.789 29.601 30.300 0.151 0.000 0.851 60 R HN 0.290 nan 8.270 nan 0.000 0.432 61 Y N 1.691 121.943 120.300 -0.081 0.000 2.128 61 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 61 Y C 1.753 177.632 175.900 -0.034 0.000 1.154 61 Y CA 1.969 60.036 58.100 -0.056 0.000 1.149 61 Y CB -0.086 38.327 38.460 -0.079 0.000 0.976 61 Y HN 0.011 nan 8.280 nan 0.000 0.505 62 K N -0.943 119.648 120.400 0.319 0.000 2.062 62 K HA -0.105 4.215 4.320 0.000 0.000 0.205 62 K C 2.040 178.742 176.600 0.169 0.000 1.051 62 K CA 1.825 58.262 56.287 0.250 0.000 0.941 62 K CB -0.383 32.218 32.500 0.169 0.000 0.719 62 K HN 0.516 nan 8.250 nan 0.000 0.440 63 T N -0.528 114.066 114.554 0.065 0.000 2.995 63 T HA -0.031 4.319 4.350 0.000 0.000 0.269 63 T C 1.613 176.372 174.700 0.098 0.000 1.091 63 T CA 0.852 62.970 62.100 0.030 0.000 1.128 63 T CB -0.122 68.663 68.868 -0.138 0.000 0.891 63 T HN 0.013 nan 8.240 nan 0.000 0.492 64 N N 1.543 120.282 118.700 0.064 0.000 2.142 64 N HA 0.124 4.864 4.740 0.000 0.000 0.186 64 N C 1.865 177.400 175.510 0.041 0.000 1.023 64 N CA 0.898 53.970 53.050 0.037 0.000 0.852 64 N CB -0.454 38.019 38.487 -0.023 0.000 0.998 64 N HN 0.387 nan 8.380 nan 0.000 0.424 65 L N -0.475 120.774 121.223 0.043 0.000 2.093 65 L HA -0.158 4.182 4.340 0.000 0.000 0.208 65 L C 2.249 179.175 176.870 0.093 0.000 1.085 65 L CA 0.925 55.788 54.840 0.038 0.000 0.755 65 L CB -0.522 41.566 42.059 0.049 0.000 0.904 65 L HN 0.153 nan 8.230 nan 0.000 0.435 66 Y N 1.219 121.533 120.300 0.023 0.000 2.128 66 Y HA -0.338 4.212 4.550 0.000 0.000 0.284 66 Y C 2.742 178.654 175.900 0.019 0.000 1.154 66 Y CA 1.949 60.066 58.100 0.028 0.000 1.149 66 Y CB -0.099 38.386 38.460 0.042 0.000 0.976 66 Y HN -0.006 nan 8.280 nan 0.000 0.505 67 K N 0.014 120.555 120.400 0.236 0.000 2.097 67 K HA -0.151 4.169 4.320 0.000 0.000 0.206 67 K C 2.002 178.614 176.600 0.019 0.000 1.049 67 K CA 1.534 57.902 56.287 0.135 0.000 0.933 67 K CB -0.299 32.282 32.500 0.135 0.000 0.717 67 K HN 0.420 nan 8.250 nan 0.000 0.442 68 L N 0.467 121.695 121.223 0.007 0.000 2.141 68 L HA -0.180 4.160 4.340 0.000 0.000 0.209 68 L C 2.126 178.968 176.870 -0.047 0.000 1.094 68 L CA 1.324 56.153 54.840 -0.018 0.000 0.763 68 L CB -0.116 41.931 42.059 -0.020 0.000 0.908 68 L HN 0.142 nan 8.230 nan 0.000 0.437 69 K N -0.893 119.458 120.400 -0.082 0.000 2.141 69 K HA -0.001 4.319 4.320 0.000 0.000 0.202 69 K C 1.933 178.439 176.600 -0.157 0.000 1.045 69 K CA 0.375 56.596 56.287 -0.110 0.000 0.971 69 K CB 0.126 32.555 32.500 -0.118 0.000 0.795 69 K HN 0.093 nan 8.250 nan 0.000 0.459 70 E N 1.227 121.264 120.200 -0.272 0.000 2.208 70 E HA -0.123 4.227 4.350 0.000 0.000 0.193 70 E C -0.171 176.350 176.600 -0.132 0.000 0.988 70 E CA 0.590 56.813 56.400 -0.295 0.000 0.828 70 E CB 0.081 29.406 29.700 -0.626 0.000 0.763 70 E HN 0.270 nan 8.360 nan 0.000 0.478 71 E N 0.071 120.222 120.200 -0.081 0.000 2.694 71 E HA -0.235 4.115 4.350 0.000 0.000 0.272 71 E C -0.016 176.588 176.600 0.007 0.000 1.040 71 E CA 0.675 57.060 56.400 -0.026 0.000 0.809 71 E CB -1.340 28.343 29.700 -0.027 0.000 1.389 71 E HN 0.354 nan 8.360 nan 0.000 0.413 72 R N -1.849 118.674 120.500 0.038 0.000 2.690 72 R HA 0.761 5.101 4.340 0.000 0.000 0.269 72 R C -1.076 175.336 176.300 0.187 0.000 1.037 72 R CA -0.462 55.694 56.100 0.094 0.000 0.877 72 R CB 1.040 31.393 30.300 0.088 0.000 1.255 72 R HN 0.044 nan 8.270 nan 0.000 0.467 73 A N 2.381 125.316 122.820 0.192 0.000 2.371 73 A HA 0.382 4.702 4.320 0.000 0.000 0.257 73 A C 0.164 177.892 177.584 0.240 0.000 1.089 73 A CA -0.743 51.423 52.037 0.217 0.000 0.794 73 A CB 0.295 19.427 19.000 0.220 0.000 1.029 73 A HN 0.727 nan 8.150 nan 0.000 0.488 74 I N 1.028 121.640 120.570 0.070 0.000 2.754 74 I HA 0.117 4.287 4.170 0.000 0.000 0.285 74 I C 0.205 176.240 176.117 -0.138 0.000 1.166 74 I CA -0.015 61.173 61.300 -0.187 0.000 1.417 74 I CB 0.511 38.115 38.000 -0.660 0.000 1.382 74 I HN 0.633 nan 8.210 nan 0.000 0.588 75 E N 7.164 127.315 120.200 -0.082 0.000 2.250 75 E HA 0.275 4.625 4.350 0.000 0.000 0.265 75 E C -1.957 174.547 176.600 -0.160 0.000 1.033 75 E CA -1.851 54.511 56.400 -0.063 0.000 0.888 75 E CB 0.575 30.287 29.700 0.019 0.000 1.151 75 E HN 0.400 nan 8.360 nan 0.000 0.412 76 P HA -0.159 nan 4.420 nan 0.000 0.215 76 P C 0.743 177.718 177.300 -0.542 0.000 1.157 76 P CA 1.493 64.428 63.100 -0.275 0.000 0.868 76 P CB 0.366 31.902 31.700 -0.273 0.000 0.788 77 E N -1.049 118.708 120.200 -0.739 0.000 2.058 77 E HA -0.143 4.207 4.350 0.000 0.000 0.194 77 E C 2.030 178.493 176.600 -0.228 0.000 0.997 77 E CA 1.844 57.868 56.400 -0.626 0.000 0.801 77 E CB -1.430 28.036 29.700 -0.391 0.000 0.746 77 E HN 0.226 nan 8.360 nan 0.000 0.450 78 T N 0.582 115.050 114.554 -0.143 0.000 2.708 78 T HA -0.142 4.208 4.350 0.000 0.000 0.266 78 T C 1.544 176.204 174.700 -0.066 0.000 1.037 78 T CA 1.128 63.185 62.100 -0.071 0.000 1.146 78 T CB -0.485 68.353 68.868 -0.051 0.000 0.865 78 T HN 0.127 nan 8.240 nan 0.000 0.435 79 F N 2.190 121.997 119.950 -0.239 0.000 2.161 79 F HA -0.159 4.368 4.527 0.000 0.000 0.300 79 F C 2.429 178.138 175.800 -0.152 0.000 1.089 79 F CA 1.232 59.081 58.000 -0.252 0.000 1.282 79 F CB -0.963 37.883 39.000 -0.255 0.000 1.010 79 F HN 0.072 nan 8.300 nan 0.000 0.485 80 T N 0.313 114.854 114.554 -0.022 0.000 2.720 80 T HA -0.208 4.142 4.350 0.000 0.000 0.268 80 T C 1.887 176.628 174.700 0.068 0.000 1.037 80 T CA 1.544 63.739 62.100 0.159 0.000 1.144 80 T CB -0.199 68.872 68.868 0.340 0.000 0.864 80 T HN 0.274 nan 8.240 nan 0.000 0.444 81 Q N 0.389 120.184 119.800 -0.009 0.000 2.119 81 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 81 Q C 2.409 178.356 176.000 -0.088 0.000 0.972 81 Q CA 0.853 56.650 55.803 -0.011 0.000 0.847 81 Q CB -0.736 27.997 28.738 -0.008 0.000 0.903 81 Q HN 0.401 nan 8.270 nan 0.000 0.433 82 L N 0.196 121.302 121.223 -0.194 0.000 2.046 82 L HA -0.118 4.222 4.340 0.000 0.000 0.208 82 L C 2.170 178.859 176.870 -0.302 0.000 1.077 82 L CA 1.287 55.995 54.840 -0.220 0.000 0.747 82 L CB -0.580 41.322 42.059 -0.262 0.000 0.896 82 L HN -0.069 nan 8.230 nan 0.000 0.432 83 V N -1.146 118.371 119.914 -0.663 0.000 2.295 83 V HA -0.280 3.840 4.120 0.000 0.000 0.246 83 V C 2.737 178.604 176.094 -0.380 0.000 1.049 83 V CA 1.850 63.690 62.300 -0.767 0.000 1.024 83 V CB -0.720 30.252 31.823 -1.418 0.000 0.648 83 V HN 0.627 nan 8.190 nan 0.000 0.447 84 S N 0.609 116.177 115.700 -0.221 0.000 2.353 84 S HA -0.229 4.241 4.470 0.000 0.000 0.222 84 S C 2.271 176.890 174.600 0.031 0.000 1.035 84 S CA 2.371 60.581 58.200 0.017 0.000 1.025 84 S CB -0.412 62.880 63.200 0.154 0.000 0.902 84 S HN 0.825 nan 8.310 nan 0.000 0.440 85 S N 0.209 115.915 115.700 0.010 0.000 2.428 85 S HA 0.036 4.506 4.470 0.000 0.000 0.230 85 S C 1.980 176.613 174.600 0.056 0.000 1.014 85 S CA 1.193 59.420 58.200 0.045 0.000 0.957 85 S CB -0.572 62.641 63.200 0.021 0.000 0.784 85 S HN 0.451 nan 8.310 nan 0.000 0.499 86 S N 2.017 117.735 115.700 0.031 0.000 2.383 86 S HA 0.185 4.655 4.470 0.000 0.000 0.227 86 S C 1.757 176.383 174.600 0.042 0.000 1.026 86 S CA 1.018 59.234 58.200 0.028 0.000 0.981 86 S CB -0.468 62.763 63.200 0.051 0.000 0.818 86 S HN 0.443 nan 8.310 nan 0.000 0.472 87 L N -0.568 120.686 121.223 0.052 0.000 2.072 87 L HA -0.052 4.288 4.340 0.000 0.000 0.205 87 L C 2.272 179.156 176.870 0.024 0.000 1.079 87 L CA 1.287 56.163 54.840 0.061 0.000 0.752 87 L CB -0.493 41.592 42.059 0.042 0.000 0.906 87 L HN 0.298 nan 8.230 nan 0.000 0.436 88 Y N 1.002 121.266 120.300 -0.060 0.000 2.333 88 Y HA -0.266 4.284 4.550 0.000 0.000 0.290 88 Y C 2.530 178.358 175.900 -0.121 0.000 1.144 88 Y CA 1.534 59.576 58.100 -0.097 0.000 1.228 88 Y CB -0.083 38.334 38.460 -0.071 0.000 0.985 88 Y HN 0.241 nan 8.280 nan 0.000 0.542 89 E N -0.188 119.996 120.200 -0.027 0.000 2.333 89 E HA -0.174 4.176 4.350 0.000 0.000 0.198 89 E C 0.986 177.470 176.600 -0.192 0.000 1.007 89 E CA 0.631 56.983 56.400 -0.080 0.000 0.845 89 E CB 0.107 29.791 29.700 -0.026 0.000 0.766 89 E HN 0.184 nan 8.360 nan 0.000 0.507 90 R N 0.197 120.542 120.500 -0.259 0.000 2.700 90 R HA 0.115 4.456 4.340 0.000 0.000 0.377 90 R C 1.192 177.237 176.300 -0.425 0.000 1.130 90 R CA -0.141 55.761 56.100 -0.330 0.000 1.055 90 R CB 0.264 30.312 30.300 -0.420 0.000 1.387 90 R HN 0.030 nan 8.270 nan 0.000 0.580 91 R N 0.573 120.702 120.500 -0.618 0.000 2.165 91 R HA -0.151 4.189 4.340 0.000 0.000 0.254 91 R C 0.670 176.480 176.300 -0.816 0.000 1.153 91 R CA 1.977 57.525 56.100 -0.920 0.000 0.971 91 R CB -0.423 28.983 30.300 -1.490 0.000 0.878 91 R HN 0.202 nan 8.270 nan 0.000 0.449 92 F N -1.759 118.047 119.950 -0.240 0.000 2.639 92 F HA 0.398 4.925 4.527 0.000 0.000 0.300 92 F C 0.754 176.458 175.800 -0.161 0.000 1.109 92 F CA 0.093 57.993 58.000 -0.166 0.000 1.335 92 F CB 1.362 40.285 39.000 -0.128 0.000 1.014 92 F HN 0.205 nan 8.300 nan 0.000 0.537 93 G N 1.774 110.495 108.800 -0.131 0.000 4.836 93 G HA2 0.149 4.109 3.960 0.000 0.000 0.222 93 G HA3 0.149 4.109 3.960 0.000 0.000 0.222 93 G C -2.895 171.766 174.900 -0.399 0.000 1.332 93 G CA -0.625 44.361 45.100 -0.188 0.000 0.606 93 G HN -0.159 nan 8.290 nan 0.000 0.357 94 P HA 0.189 nan 4.420 nan 0.000 0.272 94 P C -0.761 176.036 177.300 -0.839 0.000 1.240 94 P CA -0.159 62.584 63.100 -0.596 0.000 0.791 94 P CB 1.233 32.667 31.700 -0.443 0.000 0.978 95 Y N -0.016 120.007 120.300 -0.461 0.000 2.335 95 Y HA 0.195 4.745 4.550 0.000 0.000 0.331 95 Y C 0.792 176.453 175.900 -0.399 0.000 1.094 95 Y CA -0.363 57.519 58.100 -0.364 0.000 1.253 95 Y CB 0.207 38.559 38.460 -0.180 0.000 1.203 95 Y HN 0.168 nan 8.280 nan 0.000 0.508 96 F N 4.025 124.073 119.950 0.162 0.000 2.605 96 F HA 0.337 4.864 4.527 0.000 0.000 0.352 96 F C 0.174 176.046 175.800 0.120 0.000 1.236 96 F CA -0.605 57.461 58.000 0.110 0.000 1.267 96 F CB -0.449 38.597 39.000 0.076 0.000 1.632 96 F HN 0.170 nan 8.300 nan 0.000 0.639 97 V N -1.284 118.763 119.914 0.222 0.000 3.160 97 V HA 1.023 5.143 4.120 0.000 0.000 0.310 97 V C -0.148 176.050 176.094 0.173 0.000 1.181 97 V CA -1.111 61.303 62.300 0.191 0.000 1.047 97 V CB 1.813 33.728 31.823 0.154 0.000 1.068 97 V HN 0.350 nan 8.190 nan 0.000 0.441 98 G N 1.302 110.206 108.800 0.173 0.000 3.764 98 G HA2 0.678 4.638 3.960 0.000 0.000 0.333 98 G HA3 0.678 4.638 3.960 0.000 0.000 0.333 98 G C -3.018 172.004 174.900 0.203 0.000 1.551 98 G CA -1.414 43.792 45.100 0.178 0.000 0.995 98 G HN 0.623 nan 8.290 nan 0.000 0.485 99 P HA 0.413 nan 4.420 nan 0.000 0.272 99 P C -0.360 177.196 177.300 0.427 0.000 1.223 99 P CA -0.364 62.899 63.100 0.271 0.000 0.784 99 P CB 1.857 33.590 31.700 0.055 0.000 0.923 100 V N 2.470 122.597 119.914 0.355 0.000 2.668 100 V HA 0.262 4.382 4.120 0.000 0.000 0.304 100 V C -0.282 176.008 176.094 0.326 0.000 1.071 100 V CA -0.617 61.858 62.300 0.293 0.000 0.894 100 V CB 2.332 34.249 31.823 0.156 0.000 1.008 100 V HN 0.194 nan 8.190 nan 0.000 0.425 101 V N 3.506 123.634 119.914 0.358 0.000 2.483 101 V HA 0.946 5.066 4.120 0.000 0.000 0.295 101 V C 0.232 176.496 176.094 0.284 0.000 1.035 101 V CA -0.189 62.347 62.300 0.393 0.000 0.896 101 V CB 1.815 33.978 31.823 0.567 0.000 0.986 101 V HN 1.085 nan 8.190 nan 0.000 0.447 102 A N 3.026 126.016 122.820 0.283 0.000 2.486 102 A HA 1.022 5.342 4.320 0.000 0.000 0.300 102 A C -0.219 177.522 177.584 0.263 0.000 1.048 102 A CA 0.068 52.237 52.037 0.221 0.000 0.696 102 A CB 2.057 21.119 19.000 0.103 0.000 1.278 102 A HN 1.596 nan 8.150 nan 0.000 0.405 103 G N 0.037 108.990 108.800 0.255 0.000 2.328 103 G HA2 0.502 4.462 3.960 0.000 0.000 0.295 103 G HA3 0.502 4.462 3.960 0.000 0.000 0.295 103 G C -1.722 173.324 174.900 0.244 0.000 1.413 103 G CA -0.642 44.607 45.100 0.248 0.000 0.817 103 G HN 0.825 nan 8.290 nan 0.000 0.546 104 I N 1.669 122.390 120.570 0.252 0.000 2.433 104 I HA 0.261 4.431 4.170 0.000 0.000 0.292 104 I C 1.006 177.256 176.117 0.221 0.000 1.001 104 I CA -0.865 60.557 61.300 0.203 0.000 1.119 104 I CB 1.784 39.869 38.000 0.141 0.000 1.289 104 I HN 0.704 nan 8.210 nan 0.000 0.438 105 N N 4.972 123.765 118.700 0.155 0.000 2.048 105 N HA -0.093 4.647 4.740 0.000 0.000 0.193 105 N C 1.503 177.055 175.510 0.069 0.000 1.061 105 N CA 2.143 55.269 53.050 0.125 0.000 0.849 105 N CB 0.139 38.667 38.487 0.069 0.000 1.044 105 N HN 0.845 nan 8.380 nan 0.000 0.429 106 G N 0.563 109.385 108.800 0.036 0.000 2.985 106 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 106 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 106 G C 0.594 175.531 174.900 0.061 0.000 1.165 106 G CA -0.301 44.823 45.100 0.041 0.000 0.776 106 G HN 0.375 nan 8.290 nan 0.000 0.541 107 K N 1.389 121.833 120.400 0.074 0.000 2.368 107 K HA 0.237 4.557 4.320 0.000 0.000 0.282 107 K C -2.595 174.086 176.600 0.135 0.000 1.035 107 K CA -1.400 54.944 56.287 0.095 0.000 0.973 107 K CB 0.801 33.360 32.500 0.100 0.000 0.957 107 K HN -0.074 nan 8.250 nan 0.000 0.474 108 P HA 0.122 nan 4.420 nan 0.000 0.275 108 P C -1.421 176.007 177.300 0.213 0.000 1.227 108 P CA -0.067 63.122 63.100 0.148 0.000 0.781 108 P CB 0.353 32.112 31.700 0.099 0.000 0.906 109 F N 4.760 124.741 119.950 0.051 0.000 2.574 109 F HA 0.646 5.173 4.527 0.000 0.000 0.313 109 F C -1.182 174.641 175.800 0.038 0.000 1.130 109 F CA -0.864 57.160 58.000 0.040 0.000 0.936 109 F CB 1.160 40.192 39.000 0.053 0.000 1.219 109 F HN 0.200 nan 8.300 nan 0.000 0.445 110 I N 2.843 123.023 120.570 -0.650 0.000 2.802 110 I HA 1.001 5.171 4.170 0.000 0.000 0.298 110 I C -1.770 173.935 176.117 -0.688 0.000 1.176 110 I CA -0.850 60.208 61.300 -0.405 0.000 1.025 110 I CB 1.997 39.876 38.000 -0.201 0.000 1.243 110 I HN 0.827 nan 8.210 nan 0.000 0.424 111 A N 3.034 125.640 122.820 -0.357 0.000 2.604 111 A HA 0.900 5.220 4.320 0.000 0.000 0.295 111 A C -0.735 176.618 177.584 -0.385 0.000 1.067 111 A CA -0.200 51.579 52.037 -0.429 0.000 0.683 111 A CB 1.491 20.246 19.000 -0.408 0.000 1.281 111 A HN 1.247 nan 8.150 nan 0.000 0.407 112 G N -0.468 108.032 108.800 -0.500 0.000 2.511 112 G HA2 0.793 4.753 3.960 0.000 0.000 0.318 112 G HA3 0.793 4.753 3.960 0.000 0.000 0.318 112 G C -1.225 173.320 174.900 -0.593 0.000 1.210 112 G CA -0.650 44.249 45.100 -0.335 0.000 0.969 112 G HN 0.589 nan 8.290 nan 0.000 0.484 113 F N -0.241 119.727 119.950 0.030 0.000 2.613 113 F HA 0.390 4.917 4.527 0.000 0.000 0.310 113 F C -0.256 175.575 175.800 0.052 0.000 1.085 113 F CA -1.030 56.991 58.000 0.035 0.000 0.945 113 F CB 2.407 41.426 39.000 0.032 0.000 1.298 113 F HN 0.571 nan 8.300 nan 0.000 0.455 114 D N 0.991 121.540 120.400 0.247 0.000 2.466 114 D HA 0.195 4.835 4.640 0.000 0.000 0.262 114 D C 1.126 177.527 176.300 0.167 0.000 1.177 114 D CA -0.722 53.383 54.000 0.174 0.000 1.035 114 D CB 0.554 41.430 40.800 0.127 0.000 1.105 114 D HN 0.681 nan 8.370 nan 0.000 0.551 115 L N -1.574 119.724 121.223 0.125 0.000 2.450 115 L HA 0.025 4.365 4.340 0.000 0.000 0.224 115 L C 1.263 178.153 176.870 0.033 0.000 1.149 115 L CA 1.146 56.034 54.840 0.080 0.000 0.816 115 L CB -0.819 41.274 42.059 0.058 0.000 0.932 115 L HN 0.516 nan 8.230 nan 0.000 0.449 116 I N -3.575 117.030 120.570 0.058 0.000 3.877 116 I HA 0.604 4.774 4.170 0.000 0.000 0.332 116 I C 1.134 177.353 176.117 0.171 0.000 1.525 116 I CA 0.109 61.436 61.300 0.045 0.000 1.146 116 I CB 0.301 38.288 38.000 -0.023 0.000 1.137 116 I HN 0.203 nan 8.210 nan 0.000 0.424 117 G N 1.056 109.958 108.800 0.170 0.000 2.195 117 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 117 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 117 G C 0.490 175.542 174.900 0.253 0.000 0.984 117 G CA -0.027 45.202 45.100 0.216 0.000 0.633 117 G HN 0.588 nan 8.290 nan 0.000 0.525 118 C N 2.190 121.600 119.300 0.183 0.000 2.523 118 C HA 0.458 4.918 4.460 0.000 0.000 0.406 118 C C 1.287 176.337 174.990 0.099 0.000 1.449 118 C CA -0.410 58.673 59.018 0.109 0.000 1.588 118 C CB -1.473 26.312 27.740 0.075 0.000 2.514 118 C HN 0.362 nan 8.230 nan 0.000 0.606 119 I N 5.939 126.521 120.570 0.019 0.000 2.396 119 I HA 0.268 4.438 4.170 0.000 0.000 0.292 119 I C -0.037 175.969 176.117 -0.184 0.000 0.999 119 I CA 0.293 61.499 61.300 -0.157 0.000 1.310 119 I CB 0.977 38.912 38.000 -0.108 0.000 1.404 119 I HN 0.626 nan 8.210 nan 0.000 0.496 120 D N 6.416 126.639 120.400 -0.295 0.000 2.462 120 D HA 0.121 4.762 4.640 0.000 0.000 0.245 120 D C -0.565 175.563 176.300 -0.288 0.000 1.122 120 D CA -0.365 53.504 54.000 -0.219 0.000 0.864 120 D CB 1.021 41.723 40.800 -0.163 0.000 1.098 120 D HN 0.496 nan 8.370 nan 0.000 0.541 121 E N 3.164 123.220 120.200 -0.241 0.000 2.079 121 E HA 0.512 4.862 4.350 0.000 0.000 0.252 121 E C -0.393 176.039 176.600 -0.281 0.000 0.992 121 E CA -0.586 55.634 56.400 -0.300 0.000 0.829 121 E CB 0.556 30.136 29.700 -0.200 0.000 1.158 121 E HN 0.540 nan 8.360 nan 0.000 0.435 122 A N 3.394 126.025 122.820 -0.316 0.000 2.599 122 A HA 0.142 4.462 4.320 0.000 0.000 0.257 122 A C 1.016 178.421 177.584 -0.299 0.000 1.641 122 A CA 0.482 52.336 52.037 -0.305 0.000 0.842 122 A CB -0.044 18.741 19.000 -0.359 0.000 1.599 122 A HN 0.802 nan 8.150 nan 0.000 0.585 123 D N -0.899 119.306 120.400 -0.325 0.000 4.769 123 D HA -0.307 4.333 4.640 0.000 0.000 0.434 123 D C 0.349 176.335 176.300 -0.525 0.000 1.471 123 D CA 2.845 56.540 54.000 -0.509 0.000 1.222 123 D CB -1.158 39.179 40.800 -0.771 0.000 0.703 123 D HN 0.946 nan 8.370 nan 0.000 0.751 124 F N -2.488 117.193 119.950 -0.448 0.000 2.685 124 F HA 0.746 5.273 4.527 0.000 0.000 0.315 124 F C -1.122 174.560 175.800 -0.197 0.000 1.126 124 F CA -1.677 56.134 58.000 -0.314 0.000 0.950 124 F CB 1.392 40.180 39.000 -0.353 0.000 1.360 124 F HN -0.037 nan 8.300 nan 0.000 0.469 125 I N 2.881 123.498 120.570 0.077 0.000 2.607 125 I HA 0.573 4.743 4.170 0.000 0.000 0.290 125 I C -0.964 175.136 176.117 -0.029 0.000 1.129 125 I CA -0.872 60.421 61.300 -0.012 0.000 1.042 125 I CB 2.097 40.050 38.000 -0.078 0.000 1.242 125 I HN 0.784 nan 8.210 nan 0.000 0.421 126 V N 2.260 122.075 119.914 -0.165 0.000 2.864 126 V HA 0.945 5.065 4.120 0.000 0.000 0.314 126 V C -0.462 175.518 176.094 -0.189 0.000 1.073 126 V CA -0.521 61.621 62.300 -0.263 0.000 0.956 126 V CB 1.995 33.465 31.823 -0.588 0.000 1.023 126 V HN 0.846 nan 8.190 nan 0.000 0.435 127 S N 1.115 116.748 115.700 -0.112 0.000 2.537 127 S HA 0.893 5.363 4.470 0.000 0.000 0.271 127 S C -0.339 174.259 174.600 -0.004 0.000 1.148 127 S CA 0.742 58.926 58.200 -0.026 0.000 0.868 127 S CB 1.154 64.379 63.200 0.041 0.000 1.115 127 S HN 2.996 nan 8.310 nan 0.000 0.461 128 G N 1.521 110.338 108.800 0.029 0.000 2.408 128 G HA2 0.002 3.962 3.960 0.000 0.000 0.682 128 G HA3 0.002 3.962 3.960 0.000 0.000 0.682 128 G C 0.481 175.399 174.900 0.029 0.000 1.303 128 G CA 0.569 45.692 45.100 0.038 0.000 0.966 128 G HN 1.718 nan 8.290 nan 0.000 0.560 129 T N -2.074 112.497 114.554 0.028 0.000 3.077 129 T HA 0.343 4.693 4.350 0.000 0.000 0.269 129 T C 1.536 176.242 174.700 0.011 0.000 1.146 129 T CA 1.968 64.080 62.100 0.019 0.000 1.091 129 T CB 0.121 68.994 68.868 0.008 0.000 0.892 129 T HN 2.112 nan 8.240 nan 0.000 0.533 130 A N 1.175 123.997 122.820 0.003 0.000 2.643 130 A HA 0.583 4.903 4.320 0.000 0.000 0.295 130 A C 1.890 179.462 177.584 -0.020 0.000 1.065 130 A CA 0.168 52.203 52.037 -0.004 0.000 0.986 130 A CB -0.084 18.910 19.000 -0.011 0.000 1.212 130 A HN 0.463 nan 8.150 nan 0.000 0.516 131 S N -0.178 115.511 115.700 -0.019 0.000 2.399 131 S HA -0.176 4.294 4.470 0.000 0.000 0.231 131 S C 1.192 175.788 174.600 -0.007 0.000 1.022 131 S CA 1.615 59.766 58.200 -0.082 0.000 0.983 131 S CB -0.258 62.904 63.200 -0.063 0.000 0.803 131 S HN 0.436 nan 8.310 nan 0.000 0.480 132 D N 1.900 122.361 120.400 0.103 0.000 2.084 132 D HA -0.053 4.587 4.640 0.000 0.000 0.196 132 D C 2.292 178.671 176.300 0.130 0.000 0.985 132 D CA 1.429 55.541 54.000 0.187 0.000 0.826 132 D CB -0.559 40.314 40.800 0.121 0.000 0.978 132 D HN 0.451 nan 8.370 nan 0.000 0.456 133 Q N 0.155 119.987 119.800 0.054 0.000 2.096 133 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 133 Q C 2.391 178.389 176.000 -0.003 0.000 0.982 133 Q CA 0.790 56.607 55.803 0.023 0.000 0.850 133 Q CB -0.310 28.429 28.738 0.002 0.000 0.901 133 Q HN 0.306 nan 8.270 nan 0.000 0.422 134 L N -1.023 120.169 121.223 -0.051 0.000 2.083 134 L HA -0.177 4.163 4.340 0.000 0.000 0.209 134 L C 1.950 178.742 176.870 -0.130 0.000 1.083 134 L CA 0.869 55.630 54.840 -0.133 0.000 0.752 134 L CB -0.320 41.612 42.059 -0.211 0.000 0.899 134 L HN 0.220 nan 8.230 nan 0.000 0.433 135 F N 0.239 120.170 119.950 -0.032 0.000 2.134 135 F HA -0.116 4.411 4.527 0.000 0.000 0.299 135 F C 2.462 178.226 175.800 -0.058 0.000 1.097 135 F CA 1.312 59.307 58.000 -0.008 0.000 1.264 135 F CB -1.261 37.772 39.000 0.054 0.000 1.001 135 F HN 0.008 nan 8.300 nan 0.000 0.479 136 G N -0.501 108.394 108.800 0.158 0.000 2.421 136 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 136 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 136 G C 1.696 176.593 174.900 -0.005 0.000 1.171 136 G CA 0.836 45.975 45.100 0.066 0.000 0.775 136 G HN 0.078 nan 8.290 nan 0.000 0.543 137 M N 0.420 119.992 119.600 -0.047 0.000 2.086 137 M HA -0.033 4.447 4.480 0.000 0.000 0.261 137 M C 2.778 178.978 176.300 -0.166 0.000 1.067 137 M CA 0.719 55.964 55.300 -0.092 0.000 1.116 137 M CB -1.537 31.002 32.600 -0.102 0.000 1.348 137 M HN 0.292 nan 8.290 nan 0.000 0.407 138 C N -0.107 119.001 119.300 -0.321 0.000 2.453 138 C HA -0.128 4.332 4.460 0.000 0.000 0.277 138 C C 2.644 177.319 174.990 -0.526 0.000 1.262 138 C CA 0.913 59.522 59.018 -0.682 0.000 1.718 138 C CB -1.006 25.793 27.740 -1.569 0.000 2.031 138 C HN 0.536 nan 8.230 nan 0.000 0.480 139 E N 1.028 121.080 120.200 -0.247 0.000 2.267 139 E HA -0.132 4.218 4.350 0.000 0.000 0.197 139 E C 2.154 178.794 176.600 0.067 0.000 0.998 139 E CA 1.372 57.815 56.400 0.071 0.000 0.830 139 E CB -0.039 29.752 29.700 0.153 0.000 0.751 139 E HN 0.585 nan 8.360 nan 0.000 0.491 140 S N -1.051 114.653 115.700 0.006 0.000 2.438 140 S HA 0.149 4.619 4.470 0.000 0.000 0.220 140 S C 1.751 176.360 174.600 0.016 0.000 1.045 140 S CA 0.190 58.402 58.200 0.019 0.000 0.940 140 S CB -0.078 63.123 63.200 0.002 0.000 0.863 140 S HN 0.203 nan 8.310 nan 0.000 0.539 141 L N 0.270 121.484 121.223 -0.015 0.000 2.191 141 L HA 0.005 4.345 4.340 0.000 0.000 0.212 141 L C 0.956 177.835 176.870 0.015 0.000 1.103 141 L CA 0.753 55.583 54.840 -0.017 0.000 0.769 141 L CB -0.395 41.636 42.059 -0.047 0.000 0.908 141 L HN 0.329 nan 8.230 nan 0.000 0.438 142 Y N 2.287 122.540 120.300 -0.078 0.000 2.397 142 Y HA 0.169 4.719 4.550 0.000 0.000 0.335 142 Y C 0.381 176.307 175.900 0.043 0.000 1.213 142 Y CA -0.613 57.480 58.100 -0.011 0.000 1.391 142 Y CB 0.531 39.007 38.460 0.027 0.000 1.293 142 Y HN 0.151 nan 8.280 nan 0.000 0.557 143 E N 5.238 124.972 120.200 -0.777 0.000 2.375 143 E HA 0.442 4.792 4.350 0.000 0.000 0.280 143 E C -3.161 172.975 176.600 -0.774 0.000 0.972 143 E CA -2.519 53.587 56.400 -0.491 0.000 0.782 143 E CB 1.849 31.420 29.700 -0.215 0.000 1.229 143 E HN 0.265 nan 8.360 nan 0.000 0.439 144 P HA 0.083 nan 4.420 nan 0.000 0.270 144 P C -0.886 176.342 177.300 -0.120 0.000 1.223 144 P CA -0.024 62.994 63.100 -0.135 0.000 0.785 144 P CB 0.127 31.837 31.700 0.017 0.000 0.923 145 N N -1.388 117.287 118.700 -0.043 0.000 2.716 145 N HA -0.203 4.537 4.740 0.000 0.000 0.250 145 N C -0.748 174.735 175.510 -0.044 0.000 1.033 145 N CA 0.234 53.270 53.050 -0.024 0.000 0.727 145 N CB -1.821 36.659 38.487 -0.011 0.000 0.950 145 N HN 0.311 nan 8.380 nan 0.000 0.541 146 L N 0.047 121.227 121.223 -0.071 0.000 2.417 146 L HA 0.182 4.522 4.340 0.000 0.000 0.268 146 L C 1.180 178.040 176.870 -0.016 0.000 1.158 146 L CA -0.293 54.511 54.840 -0.060 0.000 0.819 146 L CB 0.455 42.461 42.059 -0.089 0.000 1.112 146 L HN 0.163 nan 8.230 nan 0.000 0.458 147 E N 2.828 123.024 120.200 -0.007 0.000 2.374 147 E HA 0.094 4.444 4.350 0.000 0.000 0.260 147 E C -1.613 175.000 176.600 0.021 0.000 1.101 147 E CA -1.762 54.642 56.400 0.006 0.000 0.907 147 E CB 0.551 30.253 29.700 0.003 0.000 1.014 147 E HN 0.322 nan 8.360 nan 0.000 0.427 148 P HA -0.215 nan 4.420 nan 0.000 0.217 148 P C 0.643 177.982 177.300 0.065 0.000 1.158 148 P CA 1.663 64.786 63.100 0.037 0.000 0.887 148 P CB 0.308 32.016 31.700 0.014 0.000 0.792 149 E N -1.095 119.130 120.200 0.042 0.000 2.150 149 E HA -0.145 4.205 4.350 0.000 0.000 0.193 149 E C 1.623 178.294 176.600 0.119 0.000 0.985 149 E CA 1.119 57.555 56.400 0.060 0.000 0.814 149 E CB -0.737 28.972 29.700 0.015 0.000 0.752 149 E HN 0.338 nan 8.360 nan 0.000 0.466 150 D N -0.221 120.222 120.400 0.071 0.000 2.162 150 D HA -0.056 4.584 4.640 0.000 0.000 0.205 150 D C 1.833 178.161 176.300 0.047 0.000 0.964 150 D CA 0.348 54.377 54.000 0.049 0.000 0.847 150 D CB -0.226 40.579 40.800 0.008 0.000 0.988 150 D HN 0.078 nan 8.370 nan 0.000 0.480 151 L N 0.430 121.684 121.223 0.052 0.000 2.127 151 L HA -0.108 4.232 4.340 0.000 0.000 0.211 151 L C 2.014 178.920 176.870 0.059 0.000 1.089 151 L CA 1.192 56.059 54.840 0.045 0.000 0.757 151 L CB -0.617 41.479 42.059 0.062 0.000 0.899 151 L HN -0.063 nan 8.230 nan 0.000 0.434 152 F N 0.419 120.357 119.950 -0.019 0.000 2.095 152 F HA -0.208 4.319 4.527 0.000 0.000 0.298 152 F C 2.331 178.116 175.800 -0.024 0.000 1.104 152 F CA 1.920 59.905 58.000 -0.025 0.000 1.232 152 F CB -0.251 38.730 39.000 -0.032 0.000 0.987 152 F HN 0.153 nan 8.300 nan 0.000 0.475 153 E N -0.118 120.021 120.200 -0.102 0.000 2.077 153 E HA -0.151 4.199 4.350 0.000 0.000 0.193 153 E C 2.265 178.744 176.600 -0.202 0.000 0.989 153 E CA 1.809 58.099 56.400 -0.184 0.000 0.800 153 E CB -0.941 28.756 29.700 -0.005 0.000 0.746 153 E HN 0.421 nan 8.360 nan 0.000 0.452 154 T N 1.812 116.291 114.554 -0.125 0.000 2.701 154 T HA -0.118 4.232 4.350 0.000 0.000 0.263 154 T C 2.079 176.707 174.700 -0.120 0.000 1.040 154 T CA 1.004 63.045 62.100 -0.097 0.000 1.147 154 T CB -0.338 68.499 68.868 -0.051 0.000 0.865 154 T HN 0.066 nan 8.240 nan 0.000 0.426 155 I N 1.171 121.667 120.570 -0.123 0.000 2.208 155 I HA -0.195 3.975 4.170 0.000 0.000 0.245 155 I C 2.403 178.405 176.117 -0.192 0.000 1.097 155 I CA 1.350 62.578 61.300 -0.121 0.000 1.363 155 I CB -0.268 37.682 38.000 -0.085 0.000 1.051 155 I HN 0.085 nan 8.210 nan 0.000 0.413 156 S N 0.103 115.604 115.700 -0.331 0.000 2.368 156 S HA -0.192 4.278 4.470 0.000 0.000 0.225 156 S C 1.878 176.351 174.600 -0.212 0.000 1.030 156 S CA 1.145 59.136 58.200 -0.348 0.000 0.999 156 S CB -0.311 62.518 63.200 -0.618 0.000 0.844 156 S HN 0.514 nan 8.310 nan 0.000 0.459 157 Q N 0.752 120.440 119.800 -0.186 0.000 2.230 157 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 157 Q C 2.393 178.333 176.000 -0.101 0.000 0.963 157 Q CA 1.138 56.869 55.803 -0.121 0.000 0.866 157 Q CB -0.587 28.091 28.738 -0.100 0.000 0.931 157 Q HN 0.567 nan 8.270 nan 0.000 0.452 158 A N 0.859 123.610 122.820 -0.114 0.000 1.855 158 A HA -0.140 4.180 4.320 0.000 0.000 0.215 158 A C 2.147 179.671 177.584 -0.099 0.000 1.191 158 A CA 1.192 53.162 52.037 -0.111 0.000 0.613 158 A CB -0.728 18.190 19.000 -0.136 0.000 0.829 158 A HN 0.322 nan 8.150 nan 0.000 0.442 159 L N -0.670 120.492 121.223 -0.101 0.000 1.955 159 L HA -0.164 4.176 4.340 0.000 0.000 0.213 159 L C 2.240 179.075 176.870 -0.058 0.000 1.072 159 L CA 1.867 56.660 54.840 -0.078 0.000 0.755 159 L CB -0.642 41.368 42.059 -0.081 0.000 0.888 159 L HN 0.266 nan 8.230 nan 0.000 0.432 160 L N 0.384 121.570 121.223 -0.062 0.000 1.990 160 L HA -0.278 4.062 4.340 0.000 0.000 0.213 160 L C 2.420 179.273 176.870 -0.027 0.000 1.072 160 L CA 1.875 56.692 54.840 -0.038 0.000 0.755 160 L CB -1.539 40.492 42.059 -0.046 0.000 0.889 160 L HN 0.476 nan 8.230 nan 0.000 0.432 161 N N -0.930 117.748 118.700 -0.037 0.000 2.396 161 N HA -0.060 4.680 4.740 0.000 0.000 0.180 161 N C 1.720 177.215 175.510 -0.024 0.000 1.028 161 N CA 1.142 54.175 53.050 -0.027 0.000 0.893 161 N CB 0.033 38.501 38.487 -0.032 0.000 0.967 161 N HN 0.379 nan 8.380 nan 0.000 0.440 162 A N 1.192 123.992 122.820 -0.033 0.000 1.897 162 A HA 0.152 4.472 4.320 0.000 0.000 0.215 162 A C 2.372 179.945 177.584 -0.018 0.000 1.181 162 A CA 1.391 53.410 52.037 -0.029 0.000 0.620 162 A CB -0.554 18.418 19.000 -0.047 0.000 0.821 162 A HN 0.265 nan 8.150 nan 0.000 0.443 163 A N -0.025 122.786 122.820 -0.015 0.000 1.972 163 A HA -0.141 4.179 4.320 0.000 0.000 0.219 163 A C 1.498 179.084 177.584 0.002 0.000 1.169 163 A CA 1.771 53.806 52.037 -0.003 0.000 0.635 163 A CB -0.458 18.548 19.000 0.009 0.000 0.810 163 A HN 0.407 nan 8.150 nan 0.000 0.446 164 D N -1.027 119.375 120.400 0.003 0.000 2.363 164 D HA 0.011 4.651 4.640 0.000 0.000 0.226 164 D C 1.423 177.724 176.300 0.002 0.000 1.020 164 D CA 0.395 54.400 54.000 0.007 0.000 0.892 164 D CB 0.029 40.834 40.800 0.009 0.000 0.900 164 D HN 0.160 nan 8.370 nan 0.000 0.531 165 R N 0.491 120.989 120.500 -0.003 0.000 2.472 165 R HA 0.119 4.459 4.340 0.000 0.000 0.279 165 R C -0.402 175.894 176.300 -0.006 0.000 0.953 165 R CA -0.095 56.004 56.100 -0.003 0.000 1.088 165 R CB 0.554 30.853 30.300 -0.001 0.000 1.197 165 R HN 0.021 nan 8.270 nan 0.000 0.536 166 D N -0.527 119.867 120.400 -0.010 0.000 2.492 166 D HA 0.316 4.956 4.640 0.000 0.000 0.248 166 D C 0.648 176.930 176.300 -0.030 0.000 1.101 166 D CA -0.322 53.668 54.000 -0.016 0.000 0.840 166 D CB 1.840 42.632 40.800 -0.014 0.000 1.209 166 D HN -0.010 nan 8.370 nan 0.000 0.524 167 A N 3.918 126.715 122.820 -0.038 0.000 1.972 167 A HA -0.052 4.268 4.320 0.000 0.000 0.219 167 A C 1.831 179.357 177.584 -0.096 0.000 1.169 167 A CA 0.924 52.925 52.037 -0.060 0.000 0.635 167 A CB -0.309 18.659 19.000 -0.054 0.000 0.810 167 A HN 0.688 nan 8.150 nan 0.000 0.446 168 L N -0.558 120.616 121.223 -0.081 0.000 2.592 168 L HA 0.160 4.500 4.340 0.000 0.000 0.227 168 L C 0.219 177.037 176.870 -0.087 0.000 1.127 168 L CA -0.162 54.617 54.840 -0.101 0.000 0.884 168 L CB 0.000 42.017 42.059 -0.070 0.000 1.065 168 L HN 0.142 nan 8.230 nan 0.000 0.457 169 S N -0.846 114.817 115.700 -0.062 0.000 2.607 169 S HA 0.870 5.340 4.470 0.000 0.000 0.303 169 S C 0.322 174.916 174.600 -0.009 0.000 1.086 169 S CA 0.098 58.285 58.200 -0.022 0.000 0.995 169 S CB 2.398 65.598 63.200 -0.001 0.000 1.084 169 S HN 0.432 nan 8.310 nan 0.000 0.507 170 G N 0.595 109.427 108.800 0.053 0.000 2.301 170 G HA2 0.056 4.016 3.960 0.000 0.000 0.194 170 G HA3 0.056 4.016 3.960 0.000 0.000 0.194 170 G C -1.348 173.718 174.900 0.277 0.000 1.266 170 G CA -0.108 45.065 45.100 0.122 0.000 1.210 170 G HN 0.826 nan 8.290 nan 0.000 0.524 171 W N 0.357 121.680 121.300 0.037 0.000 4.849 171 W HA 0.256 4.916 4.660 0.000 0.000 0.358 171 W C 1.256 177.811 176.519 0.060 0.000 1.331 171 W CA 2.410 59.783 57.345 0.047 0.000 0.844 171 W CB -1.451 28.040 29.460 0.052 0.000 2.434 171 W HN 2.664 nan 8.180 nan 0.000 1.458 172 G N -1.098 107.832 108.800 0.217 0.000 2.459 172 G HA2 0.580 4.540 3.960 0.000 0.000 0.685 172 G HA3 0.580 4.540 3.960 0.000 0.000 0.685 172 G C -0.912 174.062 174.900 0.123 0.000 1.303 172 G CA -0.243 44.948 45.100 0.152 0.000 0.907 172 G HN 1.560 nan 8.290 nan 0.000 0.632 173 A N -1.165 121.705 122.820 0.083 0.000 2.594 173 A HA 0.975 5.295 4.320 0.000 0.000 0.296 173 A C -1.023 176.506 177.584 -0.092 0.000 1.061 173 A CA 0.187 52.230 52.037 0.010 0.000 0.689 173 A CB 1.802 20.804 19.000 0.003 0.000 1.280 173 A HN 2.371 nan 8.150 nan 0.000 0.406 174 V N 2.010 121.810 119.914 -0.191 0.000 2.709 174 V HA 0.790 4.910 4.120 0.000 0.000 0.308 174 V C -1.277 174.670 176.094 -0.245 0.000 1.062 174 V CA -0.441 61.611 62.300 -0.413 0.000 0.901 174 V CB 1.890 33.276 31.823 -0.729 0.000 1.003 174 V HN 1.052 nan 8.190 nan 0.000 0.425 175 V N 6.829 126.601 119.914 -0.236 0.000 2.604 175 V HA 0.536 4.656 4.120 0.000 0.000 0.305 175 V C -1.273 174.715 176.094 -0.176 0.000 1.043 175 V CA -0.637 61.612 62.300 -0.083 0.000 0.888 175 V CB 1.874 33.731 31.823 0.057 0.000 0.995 175 V HN 0.844 nan 8.190 nan 0.000 0.429 176 Y N 4.274 124.523 120.300 -0.086 0.000 2.328 176 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 176 Y C 0.018 175.829 175.900 -0.148 0.000 0.966 176 Y CA -0.804 57.195 58.100 -0.168 0.000 1.136 176 Y CB 1.550 39.809 38.460 -0.335 0.000 1.170 176 Y HN 0.350 nan 8.280 nan 0.000 0.470 177 I N 5.973 126.544 120.570 0.001 0.000 2.339 177 I HA 0.342 4.512 4.170 0.000 0.000 0.290 177 I C -0.279 175.799 176.117 -0.065 0.000 0.994 177 I CA -0.980 60.317 61.300 -0.005 0.000 1.191 177 I CB 0.852 38.857 38.000 0.008 0.000 1.343 177 I HN 0.523 nan 8.210 nan 0.000 0.458 178 I N 6.860 127.380 120.570 -0.084 0.000 2.433 178 I HA 0.411 4.581 4.170 0.000 0.000 0.292 178 I C 0.072 176.177 176.117 -0.020 0.000 1.001 178 I CA -0.539 60.702 61.300 -0.097 0.000 1.119 178 I CB 1.657 39.535 38.000 -0.202 0.000 1.289 178 I HN 0.477 nan 8.210 nan 0.000 0.438 182 D N 1.782 122.186 120.400 0.007 0.000 2.216 182 D HA -0.055 4.585 4.640 0.000 0.000 0.208 182 D C 0.574 176.882 176.300 0.013 0.000 0.960 182 D CA 0.757 54.760 54.000 0.004 0.000 0.861 182 D CB 0.461 41.261 40.800 0.001 0.000 0.985 182 D HN 0.476 nan 8.370 nan 0.000 0.493 183 E N -0.299 119.909 120.200 0.013 0.000 2.392 183 E HA 0.580 4.930 4.350 0.000 0.000 0.269 183 E C -1.458 175.150 176.600 0.015 0.000 0.924 183 E CA -1.136 55.273 56.400 0.015 0.000 0.784 183 E CB 2.661 32.362 29.700 0.002 0.000 1.292 183 E HN -0.144 nan 8.360 nan 0.000 0.447 184 V N 1.468 121.394 119.914 0.020 0.000 2.623 184 V HA 0.337 4.457 4.120 0.000 0.000 0.304 184 V C -0.840 175.257 176.094 0.004 0.000 1.054 184 V CA -0.789 61.517 62.300 0.010 0.000 0.882 184 V CB 1.806 33.665 31.823 0.060 0.000 1.002 184 V HN 0.615 nan 8.190 nan 0.000 0.424 185 V N 4.478 124.371 119.914 -0.035 0.000 2.513 185 V HA 0.555 4.675 4.120 0.000 0.000 0.299 185 V C -0.129 175.886 176.094 -0.131 0.000 1.035 185 V CA -0.827 61.430 62.300 -0.072 0.000 0.889 185 V CB 1.946 33.705 31.823 -0.107 0.000 0.988 185 V HN 0.837 nan 8.190 nan 0.000 0.440 186 K N 4.832 125.124 120.400 -0.179 0.000 2.358 186 K HA 0.631 4.951 4.320 0.000 0.000 0.260 186 K C -0.803 175.663 176.600 -0.224 0.000 0.956 186 K CA -0.686 55.372 56.287 -0.383 0.000 0.834 186 K CB 1.167 33.385 32.500 -0.470 0.000 1.102 186 K HN 0.683 nan 8.250 nan 0.000 0.431 187 R N 3.261 123.627 120.500 -0.223 0.000 2.599 187 R HA 0.292 4.632 4.340 0.000 0.000 0.295 187 R C -1.252 175.005 176.300 -0.072 0.000 0.963 187 R CA -0.893 55.178 56.100 -0.047 0.000 0.883 187 R CB 1.315 31.609 30.300 -0.010 0.000 1.171 187 R HN 0.452 nan 8.270 nan 0.000 0.450 188 Y N 2.548 122.831 120.300 -0.029 0.000 2.320 188 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 188 Y C 0.472 176.389 175.900 0.029 0.000 1.055 188 Y CA -0.500 57.594 58.100 -0.011 0.000 1.143 188 Y CB 1.017 39.463 38.460 -0.023 0.000 1.193 188 Y HN 0.242 nan 8.280 nan 0.000 0.477 189 L N 3.077 124.379 121.223 0.132 0.000 2.399 189 L HA 0.494 4.834 4.340 0.000 0.000 0.265 189 L C -0.091 176.835 176.870 0.093 0.000 1.089 189 L CA -1.154 53.749 54.840 0.104 0.000 0.802 189 L CB 1.194 43.279 42.059 0.043 0.000 1.180 189 L HN 0.472 nan 8.230 nan 0.000 0.454 190 K N 3.062 123.504 120.400 0.070 0.000 2.213 190 K HA 0.650 4.970 4.320 0.000 0.000 0.270 190 K C -0.778 175.847 176.600 0.043 0.000 1.002 190 K CA -0.414 55.904 56.287 0.052 0.000 0.868 190 K CB 1.019 33.544 32.500 0.041 0.000 1.093 190 K HN 0.649 nan 8.250 nan 0.000 0.454 191 M N 1.016 120.643 119.600 0.046 0.000 2.813 191 M HA 0.482 4.963 4.480 0.000 0.000 0.270 191 M C -1.169 175.165 176.300 0.057 0.000 1.267 191 M CA -1.175 54.153 55.300 0.047 0.000 0.822 191 M CB 1.527 34.160 32.600 0.054 0.000 1.671 191 M HN 0.315 nan 8.290 nan 0.000 0.468 192 R N 0.881 121.418 120.500 0.062 0.000 2.756 192 R HA 0.122 4.462 4.340 0.000 0.000 0.264 192 R C -0.346 176.027 176.300 0.122 0.000 1.026 192 R CA -0.244 55.901 56.100 0.075 0.000 1.121 192 R CB 0.008 30.351 30.300 0.072 0.000 0.999 192 R HN 0.567 nan 8.270 nan 0.000 0.449 193 Q N 1.669 121.545 119.800 0.126 0.000 2.211 193 Q HA 0.096 4.436 4.340 0.000 0.000 0.301 193 Q C -0.882 175.319 176.000 0.335 0.000 0.884 193 Q CA -0.006 55.911 55.803 0.191 0.000 1.115 193 Q CB 0.501 29.240 28.738 0.001 0.000 1.217 193 Q HN 0.656 nan 8.270 nan 0.000 0.451 194 D N 0.000 120.560 120.400 0.267 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.127 54.000 0.212 0.000 0.868 194 D CB 0.000 40.871 40.800 0.119 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683