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 1vq0_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMIYYGTM FDHKVRFSIV RMREVVEEAR NRHALSYLAT VVLGRALIGA DATA SEQUENCE ALVTPWLAEK ERWTLDIEGN GPIRRVVAQS TSEFTVRGYV ANPKVELPLN DATA SEQUENCE EKGKFDVAGA IGQGVLRVVR DLGLKTPFVS QVPLVSGEIA EDLAYYFAVS DATA SEQUENCE EQIPSAFSIG VLVDSDGVKI AGGFAVQIID RTLEQEKVEM IEKNIKNLPS DATA SEQUENCE ISKLFQEAEP LDVLERIFGE KVGFVETAEI KYKCDCNREK AKNALLVLDK DATA SEQUENCE KELEDMRKEG KGEVVCKWCN TRYVFSEEEL EELLKFKVDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.234 175.328 -0.156 0.000 0.993 -2 H CA 0.000 55.930 56.048 -0.196 0.000 1.023 -2 H CB 0.000 29.658 29.762 -0.174 0.000 1.292 -1 H N 4.495 123.761 119.070 0.326 0.000 2.577 -1 H HA 0.128 4.683 4.556 -0.001 0.000 0.306 -1 H C -0.153 175.449 175.328 0.456 0.000 1.109 -1 H CA 0.289 56.528 56.048 0.319 0.000 1.063 -1 H CB -0.316 29.558 29.762 0.187 0.000 1.535 -1 H HN 0.720 nan 8.280 nan 0.000 0.532 0 H N -2.309 117.037 119.070 0.460 0.000 3.225 0 H HA 0.387 4.943 4.556 -0.001 0.000 0.205 0 H C -1.079 174.322 175.328 0.121 0.000 1.314 0 H CA -0.516 55.720 56.048 0.314 0.000 1.336 0 H CB -0.180 29.744 29.762 0.271 0.000 2.276 0 H HN -0.021 nan 8.280 nan 0.000 0.535 1 M N 2.335 121.913 119.600 -0.037 0.000 2.213 1 M HA 0.450 4.930 4.480 -0.001 0.000 0.286 1 M C -1.949 174.224 176.300 -0.212 0.000 1.008 1 M CA -0.797 54.283 55.300 -0.367 0.000 0.937 1 M CB 1.952 34.212 32.600 -0.566 0.000 1.600 1 M HN 0.581 nan 8.290 nan 0.000 0.450 2 I N 4.453 124.856 120.570 -0.279 0.000 2.437 2 I HA 0.560 4.729 4.170 -0.001 0.000 0.298 2 I C -1.626 174.357 176.117 -0.224 0.000 0.984 2 I CA -0.589 60.657 61.300 -0.090 0.000 1.214 2 I CB 0.970 38.970 38.000 -0.001 0.000 1.365 2 I HN 0.681 nan 8.210 nan 0.000 0.469 3 Y N 6.743 127.074 120.300 0.051 0.000 2.429 3 Y HA 0.612 5.162 4.550 -0.001 0.000 0.342 3 Y C -0.764 175.229 175.900 0.155 0.000 1.004 3 Y CA -0.769 57.328 58.100 -0.005 0.000 1.075 3 Y CB 1.361 39.812 38.460 -0.014 0.000 1.214 3 Y HN 0.456 nan 8.280 nan 0.000 0.455 4 Y N -0.876 119.445 120.300 0.035 0.000 2.624 4 Y HA 0.951 5.500 4.550 -0.001 0.000 0.334 4 Y C -0.398 175.216 175.900 -0.476 0.000 1.155 4 Y CA -1.468 56.516 58.100 -0.193 0.000 1.046 4 Y CB 1.516 39.860 38.460 -0.194 0.000 1.316 4 Y HN 0.841 nan 8.280 nan 0.000 0.457 5 G N 0.105 108.357 108.800 -0.913 0.000 2.428 5 G HA2 0.562 4.521 3.960 -0.001 0.000 0.305 5 G HA3 0.562 4.521 3.960 -0.001 0.000 0.305 5 G C -1.415 172.996 174.900 -0.814 0.000 1.260 5 G CA -0.343 44.302 45.100 -0.758 0.000 0.853 5 G HN 1.338 nan 8.290 nan 0.000 0.480 6 T N -2.359 111.978 114.554 -0.362 0.000 2.883 6 T HA 0.801 5.151 4.350 -0.001 0.000 0.296 6 T C -0.521 174.046 174.700 -0.221 0.000 1.117 6 T CA -0.816 61.162 62.100 -0.203 0.000 1.006 6 T CB 2.124 70.940 68.868 -0.088 0.000 1.191 6 T HN 0.591 nan 8.240 nan 0.000 0.508 7 M N 1.014 120.405 119.600 -0.348 0.000 2.619 7 M HA 0.533 5.013 4.480 -0.001 0.000 0.297 7 M C -1.222 174.808 176.300 -0.450 0.000 1.229 7 M CA -0.737 54.138 55.300 -0.710 0.000 0.860 7 M CB 1.289 32.984 32.600 -1.508 0.000 1.741 7 M HN 0.843 nan 8.290 nan 0.000 0.462 8 F N 1.277 121.146 119.950 -0.135 0.000 2.695 8 F HA -0.189 4.337 4.527 -0.001 0.000 0.305 8 F C 0.322 176.086 175.800 -0.061 0.000 1.044 8 F CA 0.562 58.521 58.000 -0.068 0.000 1.049 8 F CB -2.571 36.423 39.000 -0.009 0.000 1.267 8 F HN 0.800 nan 8.300 nan 0.000 0.828 9 D N 0.376 120.797 120.400 0.035 0.000 2.737 9 D HA -0.278 4.362 4.640 -0.001 0.000 0.233 9 D C 0.599 176.965 176.300 0.109 0.000 1.155 9 D CA 1.765 55.788 54.000 0.039 0.000 0.667 9 D CB -1.321 39.543 40.800 0.107 0.000 1.060 9 D HN 0.986 nan 8.370 nan 0.000 0.427 10 H N -3.108 115.978 119.070 0.026 0.000 3.022 10 H HA -0.184 4.372 4.556 -0.001 0.000 0.258 10 H C 1.236 176.569 175.328 0.009 0.000 1.212 10 H CA 1.517 57.566 56.048 0.002 0.000 1.126 10 H CB -1.172 28.590 29.762 0.001 0.000 1.267 10 H HN 0.340 nan 8.280 nan 0.000 0.345 11 K N 0.198 120.670 120.400 0.119 0.000 2.361 11 K HA 0.245 4.565 4.320 -0.001 0.000 0.196 11 K C 0.172 176.823 176.600 0.086 0.000 1.039 11 K CA 0.845 57.194 56.287 0.102 0.000 1.001 11 K CB 1.197 33.770 32.500 0.122 0.000 0.795 11 K HN 0.031 nan 8.250 nan 0.000 0.495 12 V N 2.594 122.563 119.914 0.091 0.000 2.604 12 V HA 0.312 4.432 4.120 -0.001 0.000 0.305 12 V C -0.395 175.697 176.094 -0.003 0.000 1.043 12 V CA -1.113 61.240 62.300 0.088 0.000 0.888 12 V CB 1.770 33.750 31.823 0.262 0.000 0.995 12 V HN 0.231 nan 8.190 nan 0.000 0.429 13 R N 3.409 123.862 120.500 -0.079 0.000 2.778 13 R HA 0.865 5.205 4.340 -0.001 0.000 0.277 13 R C -1.534 174.789 176.300 0.040 0.000 0.977 13 R CA -0.486 55.511 56.100 -0.172 0.000 0.950 13 R CB 2.284 32.265 30.300 -0.531 0.000 1.165 13 R HN 0.628 nan 8.270 nan 0.000 0.474 14 F N -1.469 118.627 119.950 0.243 0.000 2.613 14 F HA 0.737 5.263 4.527 -0.001 0.000 0.310 14 F C -1.329 174.800 175.800 0.549 0.000 1.085 14 F CA -1.116 57.102 58.000 0.364 0.000 0.945 14 F CB 2.294 41.483 39.000 0.316 0.000 1.298 14 F HN 0.545 nan 8.300 nan 0.000 0.455 15 S N 2.635 118.739 115.700 0.672 0.000 2.548 15 S HA 0.799 5.269 4.470 -0.001 0.000 0.276 15 S C -1.670 173.202 174.600 0.454 0.000 1.129 15 S CA -0.607 57.835 58.200 0.402 0.000 0.931 15 S CB 1.350 64.610 63.200 0.098 0.000 1.068 15 S HN 0.885 nan 8.310 nan 0.000 0.480 16 I N 3.879 124.706 120.570 0.428 0.000 2.656 16 I HA 0.740 4.910 4.170 -0.001 0.000 0.292 16 I C -1.549 174.820 176.117 0.421 0.000 1.144 16 I CA -0.565 60.994 61.300 0.431 0.000 1.038 16 I CB 1.747 39.953 38.000 0.344 0.000 1.244 16 I HN 0.463 nan 8.210 nan 0.000 0.420 17 V N 7.489 127.657 119.914 0.423 0.000 2.709 17 V HA 0.660 4.780 4.120 -0.001 0.000 0.308 17 V C -1.125 175.240 176.094 0.451 0.000 1.062 17 V CA -0.514 62.002 62.300 0.361 0.000 0.901 17 V CB 2.296 34.266 31.823 0.244 0.000 1.003 17 V HN 0.663 nan 8.190 nan 0.000 0.425 18 R N 7.279 128.009 120.500 0.384 0.000 2.360 18 R HA 0.549 4.889 4.340 -0.001 0.000 0.318 18 R C -0.352 176.159 176.300 0.352 0.000 0.950 18 R CA -0.394 55.952 56.100 0.409 0.000 0.837 18 R CB 1.420 31.940 30.300 0.367 0.000 1.165 18 R HN 0.884 nan 8.270 nan 0.000 0.458 19 M N 1.326 121.119 119.600 0.322 0.000 4.045 19 M HA 0.235 4.714 4.480 -0.001 0.000 0.498 19 M C 0.942 177.378 176.300 0.227 0.000 1.896 19 M CA -0.480 54.991 55.300 0.286 0.000 0.626 19 M CB 0.741 33.487 32.600 0.244 0.000 1.458 19 M HN 0.334 nan 8.290 nan 0.000 0.556 20 R N 0.792 121.416 120.500 0.206 0.000 2.105 20 R HA -0.073 4.266 4.340 -0.001 0.000 0.239 20 R C 1.103 177.453 176.300 0.083 0.000 1.135 20 R CA 2.162 58.324 56.100 0.103 0.000 0.967 20 R CB -0.544 29.754 30.300 -0.003 0.000 0.861 20 R HN 0.593 nan 8.270 nan 0.000 0.442 21 E N 0.731 121.000 120.200 0.114 0.000 2.085 21 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 21 E C 2.092 178.723 176.600 0.051 0.000 0.994 21 E CA 1.701 58.129 56.400 0.047 0.000 0.801 21 E CB 0.012 29.694 29.700 -0.029 0.000 0.743 21 E HN 0.245 nan 8.360 nan 0.000 0.453 22 V N 0.717 120.707 119.914 0.127 0.000 2.358 22 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 22 V C 2.308 178.495 176.094 0.155 0.000 1.047 22 V CA 1.232 63.641 62.300 0.180 0.000 1.035 22 V CB -0.248 31.721 31.823 0.243 0.000 0.658 22 V HN 0.122 nan 8.190 nan 0.000 0.452 23 V N 0.041 120.034 119.914 0.132 0.000 2.548 23 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 23 V C 2.515 178.634 176.094 0.042 0.000 1.055 23 V CA 1.921 64.283 62.300 0.102 0.000 1.065 23 V CB -0.524 31.357 31.823 0.098 0.000 0.681 23 V HN 0.599 nan 8.190 nan 0.000 0.462 24 E N 0.999 121.213 120.200 0.024 0.000 2.110 24 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 24 E C 2.176 178.743 176.600 -0.054 0.000 0.988 24 E CA 1.909 58.303 56.400 -0.009 0.000 0.804 24 E CB -0.239 29.455 29.700 -0.010 0.000 0.745 24 E HN 0.710 nan 8.360 nan 0.000 0.458 25 E N -0.479 119.671 120.200 -0.083 0.000 2.072 25 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 25 E C 1.961 178.356 176.600 -0.340 0.000 0.985 25 E CA 1.066 57.351 56.400 -0.193 0.000 0.801 25 E CB -0.291 29.297 29.700 -0.186 0.000 0.750 25 E HN 0.312 nan 8.360 nan 0.000 0.452 26 A N 1.738 124.360 122.820 -0.330 0.000 1.883 26 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 26 A C 2.259 179.829 177.584 -0.023 0.000 1.186 26 A CA 1.821 53.733 52.037 -0.208 0.000 0.624 26 A CB -0.708 18.343 19.000 0.085 0.000 0.822 26 A HN 0.308 nan 8.150 nan 0.000 0.444 27 R N -0.435 120.052 120.500 -0.021 0.000 2.081 27 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 27 R C 1.793 178.070 176.300 -0.038 0.000 1.131 27 R CA 1.841 57.935 56.100 -0.010 0.000 0.960 27 R CB -0.303 29.986 30.300 -0.019 0.000 0.856 27 R HN 0.547 nan 8.270 nan 0.000 0.436 28 N N 0.482 119.135 118.700 -0.078 0.000 2.171 28 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 28 N C 1.776 177.217 175.510 -0.116 0.000 1.021 28 N CA 1.110 54.107 53.050 -0.088 0.000 0.854 28 N CB -0.226 38.207 38.487 -0.091 0.000 0.994 28 N HN 0.280 nan 8.380 nan 0.000 0.426 29 R N 0.152 120.535 120.500 -0.196 0.000 2.073 29 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 29 R C 1.303 177.455 176.300 -0.246 0.000 1.134 29 R CA 1.062 56.995 56.100 -0.278 0.000 0.952 29 R CB -0.253 29.766 30.300 -0.468 0.000 0.850 29 R HN 0.444 nan 8.270 nan 0.000 0.433 30 H N -0.536 118.501 119.070 -0.055 0.000 2.539 30 H HA 0.248 4.803 4.556 -0.001 0.000 0.269 30 H C 0.550 175.854 175.328 -0.039 0.000 0.980 30 H CA 0.588 56.622 56.048 -0.024 0.000 1.152 30 H CB 0.523 30.290 29.762 0.009 0.000 1.407 30 H HN 0.242 nan 8.280 nan 0.000 0.564 31 A N 1.334 124.176 122.820 0.037 0.000 2.560 31 A HA -0.212 4.108 4.320 -0.001 0.000 0.299 31 A C 0.399 177.970 177.584 -0.022 0.000 1.484 31 A CA 0.144 52.173 52.037 -0.013 0.000 0.749 31 A CB -2.625 16.361 19.000 -0.022 0.000 1.072 31 A HN 0.375 nan 8.150 nan 0.000 0.426 32 L N 1.074 122.288 121.223 -0.015 0.000 2.453 32 L HA 0.270 4.610 4.340 -0.001 0.000 0.272 32 L C 1.538 178.330 176.870 -0.131 0.000 1.182 32 L CA 0.303 55.113 54.840 -0.049 0.000 0.858 32 L CB 0.789 42.830 42.059 -0.029 0.000 1.120 32 L HN 0.841 nan 8.230 nan 0.000 0.474 33 S N 1.804 117.421 115.700 -0.139 0.000 2.580 33 S HA -0.026 4.443 4.470 -0.001 0.000 0.261 33 S C 1.035 175.493 174.600 -0.237 0.000 1.366 33 S CA -0.253 57.820 58.200 -0.213 0.000 0.996 33 S CB 0.315 63.446 63.200 -0.116 0.000 0.902 33 S HN 0.419 nan 8.310 nan 0.000 0.566 34 Y N 0.443 120.656 120.300 -0.145 0.000 2.081 34 Y HA -0.097 4.453 4.550 -0.001 0.000 0.280 34 Y C 2.392 177.918 175.900 -0.625 0.000 1.163 34 Y CA 1.386 59.283 58.100 -0.338 0.000 1.135 34 Y CB -1.158 37.153 38.460 -0.247 0.000 0.970 34 Y HN 0.595 nan 8.280 nan 0.000 0.498 35 L N 0.267 121.296 121.223 -0.324 0.000 2.012 35 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 35 L C 2.325 179.084 176.870 -0.185 0.000 1.073 35 L CA 2.132 56.793 54.840 -0.299 0.000 0.748 35 L CB -1.179 40.885 42.059 0.009 0.000 0.891 35 L HN 0.144 nan 8.230 nan 0.000 0.431 36 A N -1.869 120.878 122.820 -0.123 0.000 1.969 36 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 36 A C 2.222 179.754 177.584 -0.086 0.000 1.169 36 A CA 1.972 53.957 52.037 -0.087 0.000 0.635 36 A CB -1.096 17.861 19.000 -0.071 0.000 0.810 36 A HN 0.527 nan 8.150 nan 0.000 0.445 37 T N -0.247 114.241 114.554 -0.110 0.000 2.746 37 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 37 T C 1.880 176.536 174.700 -0.073 0.000 1.039 37 T CA 1.712 63.767 62.100 -0.075 0.000 1.142 37 T CB -0.394 68.433 68.868 -0.069 0.000 0.866 37 T HN 0.185 nan 8.240 nan 0.000 0.444 38 V N 1.104 120.932 119.914 -0.143 0.000 2.358 38 V HA -0.126 3.994 4.120 -0.001 0.000 0.246 38 V C 2.645 178.717 176.094 -0.037 0.000 1.047 38 V CA 1.210 63.453 62.300 -0.094 0.000 1.035 38 V CB -0.708 31.030 31.823 -0.142 0.000 0.658 38 V HN 0.307 nan 8.190 nan 0.000 0.452 39 V N -0.212 119.675 119.914 -0.044 0.000 2.237 39 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 39 V C 2.372 178.458 176.094 -0.014 0.000 1.046 39 V CA 2.176 64.463 62.300 -0.022 0.000 1.007 39 V CB -0.646 31.160 31.823 -0.029 0.000 0.638 39 V HN 0.498 nan 8.190 nan 0.000 0.445 40 L N 1.358 122.570 121.223 -0.018 0.000 2.046 40 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 40 L C 2.357 179.256 176.870 0.047 0.000 1.077 40 L CA 2.388 57.232 54.840 0.006 0.000 0.747 40 L CB -1.439 40.624 42.059 0.006 0.000 0.896 40 L HN 0.286 nan 8.230 nan 0.000 0.432 41 G N -0.557 108.269 108.800 0.043 0.000 2.529 41 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.219 41 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.219 41 G C 1.778 176.715 174.900 0.062 0.000 1.177 41 G CA 0.970 46.108 45.100 0.063 0.000 0.773 41 G HN 0.399 nan 8.290 nan 0.000 0.573 42 R N 0.430 120.953 120.500 0.039 0.000 2.091 42 R HA -0.034 4.306 4.340 -0.001 0.000 0.238 42 R C 3.081 179.413 176.300 0.052 0.000 1.136 42 R CA 1.211 57.333 56.100 0.037 0.000 0.959 42 R CB -0.485 29.827 30.300 0.020 0.000 0.856 42 R HN 0.376 nan 8.270 nan 0.000 0.437 43 A N 1.397 124.245 122.820 0.047 0.000 1.883 43 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 43 A C 2.237 179.884 177.584 0.106 0.000 1.186 43 A CA 1.227 53.301 52.037 0.062 0.000 0.624 43 A CB -0.622 18.398 19.000 0.034 0.000 0.822 43 A HN 0.183 nan 8.150 nan 0.000 0.444 44 L N -0.682 120.610 121.223 0.115 0.000 2.042 44 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 44 L C 2.516 179.464 176.870 0.129 0.000 1.076 44 L CA 1.451 56.376 54.840 0.142 0.000 0.749 44 L CB -0.615 41.549 42.059 0.175 0.000 0.893 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 I N -0.196 120.447 120.570 0.120 0.000 2.163 45 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 45 I C 2.692 178.890 176.117 0.136 0.000 1.085 45 I CA 1.449 62.824 61.300 0.125 0.000 1.347 45 I CB -1.000 37.065 38.000 0.109 0.000 1.044 45 I HN 0.280 nan 8.210 nan 0.000 0.408 46 G N 0.748 109.628 108.800 0.133 0.000 2.586 46 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.218 46 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.218 46 G C 1.849 176.806 174.900 0.096 0.000 1.216 46 G CA 1.220 46.403 45.100 0.139 0.000 0.786 46 G HN 0.516 nan 8.290 nan 0.000 0.583 47 A N 1.070 123.960 122.820 0.118 0.000 1.917 47 A HA 0.144 4.464 4.320 -0.001 0.000 0.219 47 A C 2.868 180.386 177.584 -0.111 0.000 1.182 47 A CA 2.761 54.817 52.037 0.032 0.000 0.633 47 A CB -0.949 18.191 19.000 0.232 0.000 0.819 47 A HN 1.061 nan 8.150 nan 0.000 0.448 48 A N -0.410 122.405 122.820 -0.009 0.000 1.908 48 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 48 A C 2.152 179.681 177.584 -0.092 0.000 1.181 48 A CA 1.554 53.579 52.037 -0.020 0.000 0.627 48 A CB -0.614 18.425 19.000 0.065 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.445 49 L N 0.032 121.235 121.223 -0.034 0.000 2.191 49 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 49 L C 2.381 179.049 176.870 -0.337 0.000 1.103 49 L CA 1.319 56.121 54.840 -0.064 0.000 0.769 49 L CB -0.373 41.791 42.059 0.175 0.000 0.908 49 L HN 0.474 nan 8.230 nan 0.000 0.438 50 V N -4.627 115.089 119.914 -0.331 0.000 3.541 50 V HA -0.070 4.050 4.120 -0.001 0.000 0.267 50 V C 2.370 178.097 176.094 -0.612 0.000 1.213 50 V CA 1.034 63.078 62.300 -0.427 0.000 1.149 50 V CB -1.074 30.450 31.823 -0.498 0.000 0.822 50 V HN 0.512 nan 8.190 nan 0.000 0.462 51 T N -0.705 113.502 114.554 -0.578 0.000 2.699 51 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 51 T C -0.006 174.236 174.700 -0.763 0.000 1.036 51 T CA 1.939 63.686 62.100 -0.588 0.000 1.147 51 T CB -2.061 66.526 68.868 -0.469 0.000 0.862 51 T HN 0.524 nan 8.240 nan 0.000 0.446 52 P HA -0.006 nan 4.420 nan 0.000 0.225 52 P C 0.477 177.365 177.300 -0.686 0.000 1.148 52 P CA 0.717 63.181 63.100 -1.060 0.000 0.779 52 P CB -0.218 30.351 31.700 -1.885 0.000 0.780 53 W N -1.327 119.821 121.300 -0.254 0.000 3.008 53 W HA 0.326 4.985 4.660 -0.001 0.000 0.355 53 W C 0.284 176.742 176.519 -0.102 0.000 1.095 53 W CA -0.485 56.775 57.345 -0.143 0.000 1.738 53 W CB -0.629 28.766 29.460 -0.108 0.000 1.091 53 W HN -0.097 nan 8.180 nan 0.000 0.574 54 L N 0.908 122.100 121.223 -0.052 0.000 2.436 54 L HA 0.459 4.798 4.340 -0.001 0.000 0.265 54 L C 1.114 177.986 176.870 0.003 0.000 1.168 54 L CA -0.510 54.324 54.840 -0.011 0.000 0.815 54 L CB 0.046 42.044 42.059 -0.101 0.000 1.109 54 L HN -0.237 nan 8.230 nan 0.000 0.462 55 A N 1.470 124.320 122.820 0.050 0.000 2.310 55 A HA 0.135 4.455 4.320 -0.001 0.000 0.260 55 A C 0.159 177.746 177.584 0.006 0.000 1.112 55 A CA -0.371 51.690 52.037 0.040 0.000 0.804 55 A CB 0.159 19.200 19.000 0.068 0.000 1.081 55 A HN 0.791 nan 8.150 nan 0.000 0.499 56 E N -0.091 120.114 120.200 0.010 0.000 2.417 56 E HA 0.107 4.456 4.350 -0.001 0.000 0.261 56 E C -0.320 176.278 176.600 -0.003 0.000 1.000 56 E CA 0.423 56.821 56.400 -0.004 0.000 0.919 56 E CB -0.106 29.600 29.700 0.010 0.000 0.955 56 E HN 0.525 nan 8.360 nan 0.000 0.455 57 K N 1.618 122.004 120.400 -0.023 0.000 3.274 57 K HA -0.267 4.053 4.320 -0.001 0.000 0.300 57 K C -0.219 176.377 176.600 -0.007 0.000 1.230 57 K CA 1.063 57.338 56.287 -0.020 0.000 0.884 57 K CB -1.060 31.437 32.500 -0.006 0.000 1.242 57 K HN 0.663 nan 8.250 nan 0.000 0.467 58 E N 1.504 121.705 120.200 0.002 0.000 2.360 58 E HA 0.060 4.409 4.350 -0.001 0.000 0.269 58 E C -0.541 176.076 176.600 0.028 0.000 1.022 58 E CA -0.204 56.221 56.400 0.042 0.000 0.887 58 E CB 0.620 30.371 29.700 0.085 0.000 0.990 58 E HN 0.101 nan 8.360 nan 0.000 0.426 59 R N 4.230 124.757 120.500 0.044 0.000 2.255 59 R HA 0.250 4.590 4.340 -0.001 0.000 0.326 59 R C -1.239 175.142 176.300 0.135 0.000 0.986 59 R CA -0.570 55.558 56.100 0.047 0.000 0.847 59 R CB 1.002 31.290 30.300 -0.020 0.000 1.111 59 R HN 0.542 nan 8.270 nan 0.000 0.452 60 W N 3.430 124.706 121.300 -0.040 0.000 2.417 60 W HA 0.295 4.955 4.660 -0.000 0.000 0.315 60 W C -0.924 175.583 176.519 -0.020 0.000 1.045 60 W CA -0.271 57.067 57.345 -0.012 0.000 1.221 60 W CB 1.798 31.263 29.460 0.008 0.000 1.309 60 W HN 0.369 nan 8.180 nan 0.000 0.453 61 T N 7.196 121.594 114.554 -0.260 0.000 2.809 61 T HA 0.337 4.686 4.350 -0.001 0.000 0.284 61 T C -1.191 173.197 174.700 -0.520 0.000 0.992 61 T CA -0.615 61.372 62.100 -0.188 0.000 0.957 61 T CB 1.150 69.992 68.868 -0.045 0.000 0.942 61 T HN 0.335 nan 8.240 nan 0.000 0.439 62 L N 3.569 124.604 121.223 -0.313 0.000 2.265 62 L HA 0.638 4.977 4.340 -0.001 0.000 0.288 62 L C -0.677 176.086 176.870 -0.178 0.000 1.058 62 L CA -0.189 54.467 54.840 -0.306 0.000 0.809 62 L CB 0.797 42.831 42.059 -0.042 0.000 1.179 62 L HN 0.531 nan 8.230 nan 0.000 0.429 63 D N 5.591 125.867 120.400 -0.207 0.000 2.389 63 D HA 0.326 4.965 4.640 -0.001 0.000 0.256 63 D C -1.004 175.212 176.300 -0.138 0.000 1.239 63 D CA -0.110 53.791 54.000 -0.164 0.000 0.925 63 D CB 0.462 41.175 40.800 -0.145 0.000 1.145 63 D HN 0.480 nan 8.370 nan 0.000 0.542 64 I N 2.578 123.075 120.570 -0.122 0.000 2.336 64 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 64 I C 0.250 176.319 176.117 -0.080 0.000 0.991 64 I CA -0.536 60.711 61.300 -0.088 0.000 1.227 64 I CB 1.531 39.490 38.000 -0.069 0.000 1.366 64 I HN 0.263 nan 8.210 nan 0.000 0.466 65 E N 4.674 124.838 120.200 -0.060 0.000 2.234 65 E HA 0.733 5.082 4.350 -0.001 0.000 0.266 65 E C -0.869 175.711 176.600 -0.033 0.000 0.877 65 E CA -0.561 55.810 56.400 -0.049 0.000 0.758 65 E CB 2.081 31.753 29.700 -0.046 0.000 1.170 65 E HN 0.767 nan 8.360 nan 0.000 0.415 66 G N 1.875 110.657 108.800 -0.029 0.000 2.721 66 G HA2 0.124 4.083 3.960 -0.001 0.000 0.296 66 G HA3 0.124 4.083 3.960 -0.001 0.000 0.296 66 G C -0.291 174.599 174.900 -0.016 0.000 1.383 66 G CA -0.583 44.505 45.100 -0.020 0.000 0.788 66 G HN 0.577 nan 8.290 nan 0.000 0.500 67 N N -0.584 118.109 118.700 -0.012 0.000 2.280 67 N HA 0.196 4.936 4.740 -0.001 0.000 0.192 67 N C 0.948 176.453 175.510 -0.007 0.000 1.109 67 N CA 0.473 53.518 53.050 -0.009 0.000 0.855 67 N CB 0.270 38.753 38.487 -0.007 0.000 0.974 67 N HN 0.695 nan 8.380 nan 0.000 0.482 68 G N 1.046 109.842 108.800 -0.007 0.000 2.651 68 G HA2 0.255 4.215 3.960 -0.001 0.000 0.260 68 G HA3 0.255 4.215 3.960 -0.001 0.000 0.260 68 G C -1.483 173.415 174.900 -0.005 0.000 1.216 68 G CA -0.993 44.105 45.100 -0.003 0.000 0.913 68 G HN 0.078 nan 8.290 nan 0.000 0.535 69 P HA 0.008 nan 4.420 nan 0.000 0.236 69 P C 1.631 178.927 177.300 -0.006 0.000 1.177 69 P CA 0.328 63.427 63.100 -0.001 0.000 0.773 69 P CB 0.335 32.038 31.700 0.005 0.000 0.878 70 I N -0.504 120.060 120.570 -0.009 0.000 2.761 70 I HA -0.139 4.030 4.170 -0.001 0.000 0.261 70 I C 1.537 177.639 176.117 -0.026 0.000 1.198 70 I CA 0.762 62.051 61.300 -0.019 0.000 1.482 70 I CB -0.021 37.964 38.000 -0.025 0.000 1.100 70 I HN -0.140 nan 8.210 nan 0.000 0.445 71 R N -0.516 119.970 120.500 -0.023 0.000 1.384 71 R HA -0.273 4.066 4.340 -0.001 0.000 0.053 71 R C 0.820 177.098 176.300 -0.037 0.000 0.951 71 R CA 1.859 57.944 56.100 -0.025 0.000 1.970 71 R CB -1.222 29.067 30.300 -0.019 0.000 0.294 71 R HN 0.318 nan 8.270 nan 0.000 0.723 72 R N 0.569 121.039 120.500 -0.050 0.000 2.626 72 R HA 0.542 4.881 4.340 -0.001 0.000 0.274 72 R C -1.714 174.507 176.300 -0.131 0.000 1.031 72 R CA -0.474 55.577 56.100 -0.082 0.000 0.898 72 R CB 2.613 32.871 30.300 -0.070 0.000 1.222 72 R HN -0.003 nan 8.270 nan 0.000 0.455 73 V N 3.926 123.739 119.914 -0.169 0.000 2.525 73 V HA 0.499 4.618 4.120 -0.001 0.000 0.299 73 V C -0.886 175.044 176.094 -0.273 0.000 1.034 73 V CA -0.779 61.398 62.300 -0.205 0.000 0.863 73 V CB 1.874 33.627 31.823 -0.116 0.000 0.999 73 V HN 0.455 nan 8.190 nan 0.000 0.423 74 V N 3.610 123.260 119.914 -0.441 0.000 2.525 74 V HA 0.877 4.996 4.120 -0.001 0.000 0.299 74 V C 0.014 176.006 176.094 -0.171 0.000 1.034 74 V CA -0.421 61.616 62.300 -0.439 0.000 0.863 74 V CB 1.812 33.073 31.823 -0.936 0.000 0.999 74 V HN 1.021 nan 8.190 nan 0.000 0.423 75 A N 4.417 127.259 122.820 0.036 0.000 2.353 75 A HA 0.796 5.115 4.320 -0.001 0.000 0.299 75 A C -0.808 176.914 177.584 0.230 0.000 1.089 75 A CA -0.550 51.590 52.037 0.172 0.000 0.736 75 A CB 1.629 20.714 19.000 0.142 0.000 1.195 75 A HN 0.758 nan 8.150 nan 0.000 0.447 76 Q N 1.552 121.486 119.800 0.224 0.000 2.333 76 Q HA 0.658 4.997 4.340 -0.001 0.000 0.267 76 Q C -0.329 175.704 176.000 0.054 0.000 1.012 76 Q CA -0.412 55.461 55.803 0.117 0.000 0.824 76 Q CB 1.530 30.192 28.738 -0.127 0.000 1.290 76 Q HN 0.918 nan 8.270 nan 0.000 0.449 77 S N 1.550 117.324 115.700 0.123 0.000 2.638 77 S HA 0.841 5.311 4.470 -0.001 0.000 0.302 77 S C -0.392 174.197 174.600 -0.017 0.000 1.096 77 S CA -0.496 57.714 58.200 0.016 0.000 0.953 77 S CB 1.913 65.103 63.200 -0.017 0.000 1.107 77 S HN 0.688 nan 8.310 nan 0.000 0.503 78 T N -2.245 112.243 114.554 -0.111 0.000 2.901 78 T HA 0.531 4.880 4.350 -0.001 0.000 0.293 78 T C 1.069 175.601 174.700 -0.279 0.000 1.084 78 T CA -0.124 61.892 62.100 -0.141 0.000 1.008 78 T CB 1.159 69.950 68.868 -0.129 0.000 1.170 78 T HN 1.013 nan 8.240 nan 0.000 0.509 79 S N -0.155 115.387 115.700 -0.262 0.000 2.469 79 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 79 S C 1.105 175.397 174.600 -0.513 0.000 0.998 79 S CA 0.805 58.764 58.200 -0.401 0.000 0.957 79 S CB -0.745 62.322 63.200 -0.221 0.000 0.764 79 S HN 0.817 nan 8.310 nan 0.000 0.514 80 E N 0.323 120.351 120.200 -0.286 0.000 2.494 80 E HA 0.191 4.541 4.350 -0.001 0.000 0.193 80 E C -0.649 175.966 176.600 0.025 0.000 1.074 80 E CA -0.250 56.091 56.400 -0.099 0.000 0.867 80 E CB -0.406 29.276 29.700 -0.030 0.000 0.924 80 E HN 0.559 nan 8.360 nan 0.000 0.502 81 F N 0.402 120.301 119.950 -0.086 0.000 3.043 81 F HA -0.254 4.272 4.527 -0.001 0.000 0.290 81 F C 0.568 176.332 175.800 -0.060 0.000 0.844 81 F CA 1.006 58.950 58.000 -0.094 0.000 1.184 81 F CB -2.524 36.420 39.000 -0.094 0.000 1.246 81 F HN -0.012 nan 8.300 nan 0.000 0.536 82 T N -1.780 112.782 114.554 0.012 0.000 2.940 82 T HA 0.883 5.232 4.350 -0.001 0.000 0.288 82 T C -0.128 174.530 174.700 -0.069 0.000 1.033 82 T CA -0.169 61.925 62.100 -0.010 0.000 1.033 82 T CB 2.646 71.492 68.868 -0.037 0.000 1.079 82 T HN 0.873 nan 8.240 nan 0.000 0.496 83 V N -0.302 119.546 119.914 -0.110 0.000 3.040 83 V HA 0.990 5.109 4.120 -0.001 0.000 0.312 83 V C -0.877 174.940 176.094 -0.461 0.000 1.115 83 V CA -1.486 60.716 62.300 -0.164 0.000 0.998 83 V CB 1.778 33.581 31.823 -0.032 0.000 1.042 83 V HN 1.451 nan 8.190 nan 0.000 0.433 84 R N 1.326 121.604 120.500 -0.371 0.000 2.716 84 R HA 0.952 5.291 4.340 -0.001 0.000 0.271 84 R C -0.400 176.039 176.300 0.232 0.000 1.028 84 R CA -0.364 55.473 56.100 -0.438 0.000 0.883 84 R CB 1.735 31.799 30.300 -0.395 0.000 1.250 84 R HN 1.797 nan 8.270 nan 0.000 0.465 85 G N 0.228 109.393 108.800 0.610 0.000 2.506 85 G HA2 0.557 4.516 3.960 -0.001 0.000 0.292 85 G HA3 0.557 4.516 3.960 -0.001 0.000 0.292 85 G C -2.096 173.116 174.900 0.520 0.000 1.425 85 G CA -0.446 44.991 45.100 0.561 0.000 0.788 85 G HN 0.893 nan 8.290 nan 0.000 0.490 86 Y N -2.239 118.088 120.300 0.045 0.000 2.702 86 Y HA 0.757 5.306 4.550 -0.001 0.000 0.336 86 Y C -0.854 174.916 175.900 -0.215 0.000 1.203 86 Y CA -1.196 56.747 58.100 -0.262 0.000 1.072 86 Y CB 1.048 39.328 38.460 -0.300 0.000 1.327 86 Y HN 1.344 nan 8.280 nan 0.000 0.456 87 V N -0.796 119.047 119.914 -0.119 0.000 3.001 87 V HA 0.929 5.049 4.120 -0.001 0.000 0.314 87 V C 0.671 176.775 176.094 0.016 0.000 1.099 87 V CA -0.385 61.854 62.300 -0.101 0.000 0.989 87 V CB 1.237 32.998 31.823 -0.102 0.000 1.040 87 V HN 1.485 nan 8.190 nan 0.000 0.434 88 A N 1.781 124.602 122.820 0.002 0.000 1.968 88 A HA 0.075 4.394 4.320 -0.001 0.000 0.217 88 A C 1.191 178.771 177.584 -0.007 0.000 1.169 88 A CA 1.802 53.850 52.037 0.019 0.000 0.638 88 A CB -0.596 18.405 19.000 0.003 0.000 0.812 88 A HN 1.026 nan 8.150 nan 0.000 0.446 89 N N -0.570 118.118 118.700 -0.021 0.000 2.776 89 N HA 0.270 5.010 4.740 -0.001 0.000 0.245 89 N C -2.355 173.137 175.510 -0.031 0.000 1.121 89 N CA -2.265 50.771 53.050 -0.022 0.000 0.852 89 N CB 1.315 39.791 38.487 -0.017 0.000 1.142 89 N HN -0.035 nan 8.380 nan 0.000 0.514 90 P HA -0.053 nan 4.420 nan 0.000 0.225 90 P C 0.377 177.654 177.300 -0.039 0.000 1.148 90 P CA 0.899 63.974 63.100 -0.041 0.000 0.779 90 P CB 0.505 32.191 31.700 -0.025 0.000 0.780 91 K N -0.507 119.874 120.400 -0.031 0.000 2.410 91 K HA 0.151 4.470 4.320 -0.001 0.000 0.200 91 K C 0.253 176.841 176.600 -0.021 0.000 1.023 91 K CA -0.876 55.392 56.287 -0.032 0.000 1.149 91 K CB -0.866 31.619 32.500 -0.024 0.000 0.859 91 K HN -0.014 nan 8.250 nan 0.000 0.514 92 V N 1.779 121.682 119.914 -0.018 0.000 2.720 92 V HA -0.081 4.038 4.120 -0.001 0.000 0.307 92 V C -0.161 175.944 176.094 0.017 0.000 1.071 92 V CA 0.634 62.933 62.300 -0.001 0.000 1.199 92 V CB 0.339 32.160 31.823 -0.003 0.000 0.900 92 V HN 0.335 nan 8.190 nan 0.000 0.494 93 E N 5.973 126.196 120.200 0.037 0.000 2.317 93 E HA 0.726 5.075 4.350 -0.001 0.000 0.270 93 E C -1.240 175.405 176.600 0.075 0.000 0.885 93 E CA -0.724 55.721 56.400 0.074 0.000 0.760 93 E CB 2.496 32.238 29.700 0.070 0.000 1.227 93 E HN 0.602 nan 8.360 nan 0.000 0.434 94 L N 1.626 122.912 121.223 0.104 0.000 2.540 94 L HA 0.459 4.798 4.340 -0.001 0.000 0.256 94 L C -2.440 174.477 176.870 0.079 0.000 1.001 94 L CA -2.059 52.828 54.840 0.079 0.000 0.843 94 L CB 2.131 44.237 42.059 0.078 0.000 1.436 94 L HN 0.405 nan 8.230 nan 0.000 0.410 95 P HA 0.199 nan 4.420 nan 0.000 0.268 95 P C -0.683 176.617 177.300 -0.001 0.000 1.208 95 P CA -0.272 62.838 63.100 0.016 0.000 0.777 95 P CB 0.400 32.103 31.700 0.006 0.000 0.875 96 L N 1.814 123.003 121.223 -0.058 0.000 2.482 96 L HA 0.058 4.398 4.340 -0.001 0.000 0.273 96 L C 1.410 178.245 176.870 -0.058 0.000 1.228 96 L CA -0.430 54.344 54.840 -0.111 0.000 0.827 96 L CB -0.198 41.746 42.059 -0.192 0.000 1.099 96 L HN 0.552 nan 8.230 nan 0.000 0.494 97 N N 0.446 119.116 118.700 -0.050 0.000 2.294 97 N HA -0.030 4.710 4.740 -0.001 0.000 0.248 97 N C 0.498 175.985 175.510 -0.037 0.000 1.300 97 N CA -0.148 52.885 53.050 -0.028 0.000 0.925 97 N CB 0.230 38.710 38.487 -0.012 0.000 1.188 97 N HN 0.573 nan 8.380 nan 0.000 0.512 98 E N -0.423 119.762 120.200 -0.025 0.000 2.118 98 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 98 E C 0.967 177.549 176.600 -0.030 0.000 0.992 98 E CA 1.284 57.670 56.400 -0.025 0.000 0.804 98 E CB -0.135 29.555 29.700 -0.016 0.000 0.741 98 E HN 0.581 nan 8.360 nan 0.000 0.458 99 K N -0.772 119.610 120.400 -0.030 0.000 2.487 99 K HA 0.044 4.363 4.320 -0.001 0.000 0.192 99 K C 0.898 177.468 176.600 -0.051 0.000 1.027 99 K CA 0.455 56.722 56.287 -0.033 0.000 1.054 99 K CB 0.629 33.116 32.500 -0.023 0.000 0.824 99 K HN 0.248 nan 8.250 nan 0.000 0.510 100 G N 1.405 110.161 108.800 -0.072 0.000 2.141 100 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.231 100 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.231 100 G C -0.250 174.550 174.900 -0.165 0.000 0.984 100 G CA -0.219 44.813 45.100 -0.113 0.000 0.660 100 G HN 0.023 nan 8.290 nan 0.000 0.525 101 K N -0.275 120.048 120.400 -0.127 0.000 2.106 101 K HA 0.648 4.968 4.320 -0.001 0.000 0.246 101 K C 0.377 176.882 176.600 -0.158 0.000 0.987 101 K CA -1.282 54.929 56.287 -0.126 0.000 0.904 101 K CB 0.358 32.842 32.500 -0.025 0.000 1.071 101 K HN 0.025 nan 8.250 nan 0.000 0.453 102 F N 1.220 121.168 119.950 -0.003 0.000 2.608 102 F HA -0.087 4.440 4.527 -0.001 0.000 0.380 102 F C 1.339 177.143 175.800 0.006 0.000 1.083 102 F CA 0.263 58.267 58.000 0.007 0.000 1.266 102 F CB 0.173 39.183 39.000 0.018 0.000 1.076 102 F HN 0.358 nan 8.300 nan 0.000 0.574 103 D N 4.055 124.565 120.400 0.182 0.000 2.608 103 D HA 0.099 4.739 4.640 -0.001 0.000 0.224 103 D C 1.082 177.439 176.300 0.095 0.000 1.123 103 D CA 0.147 54.206 54.000 0.099 0.000 1.030 103 D CB 0.176 41.017 40.800 0.068 0.000 1.093 103 D HN 0.290 nan 8.370 nan 0.000 0.497 104 V N 2.399 122.368 119.914 0.091 0.000 2.295 104 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 104 V C 2.521 178.635 176.094 0.033 0.000 1.049 104 V CA 2.029 64.363 62.300 0.058 0.000 1.024 104 V CB -0.711 31.142 31.823 0.051 0.000 0.648 104 V HN 0.561 nan 8.190 nan 0.000 0.447 105 A N 0.548 123.385 122.820 0.029 0.000 1.908 105 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 105 A C 2.412 180.004 177.584 0.014 0.000 1.181 105 A CA 2.065 54.112 52.037 0.015 0.000 0.627 105 A CB -1.237 17.770 19.000 0.011 0.000 0.818 105 A HN 0.545 nan 8.150 nan 0.000 0.445 106 G N -0.811 108.001 108.800 0.021 0.000 2.422 106 G HA2 0.074 4.033 3.960 -0.001 0.000 0.218 106 G HA3 0.074 4.033 3.960 -0.001 0.000 0.218 106 G C 1.691 176.602 174.900 0.018 0.000 1.140 106 G CA 1.273 46.384 45.100 0.019 0.000 0.775 106 G HN 0.783 nan 8.290 nan 0.000 0.545 107 A N 0.624 123.459 122.820 0.025 0.000 1.933 107 A HA 0.076 4.395 4.320 -0.001 0.000 0.218 107 A C 2.360 179.945 177.584 0.003 0.000 1.175 107 A CA 1.231 53.278 52.037 0.018 0.000 0.628 107 A CB -0.269 18.744 19.000 0.021 0.000 0.814 107 A HN 0.385 nan 8.150 nan 0.000 0.444 108 I N -1.627 118.943 120.570 0.000 0.000 2.400 108 I HA 0.159 4.329 4.170 -0.001 0.000 0.248 108 I C 1.688 177.800 176.117 -0.008 0.000 1.109 108 I CA 0.730 62.025 61.300 -0.010 0.000 1.425 108 I CB -0.624 37.369 38.000 -0.012 0.000 1.094 108 I HN 0.552 nan 8.210 nan 0.000 0.425 109 G N 0.836 109.634 108.800 -0.004 0.000 2.601 109 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 109 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 109 G C -0.389 174.507 174.900 -0.007 0.000 1.294 109 G CA -0.602 44.496 45.100 -0.004 0.000 0.912 109 G HN 0.217 nan 8.290 nan 0.000 0.574 110 Q N 1.348 121.144 119.800 -0.007 0.000 2.304 110 Q HA 0.573 4.912 4.340 -0.001 0.000 0.260 110 Q C 0.789 176.783 176.000 -0.009 0.000 0.965 110 Q CA 0.960 56.758 55.803 -0.008 0.000 0.898 110 Q CB 0.725 29.459 28.738 -0.007 0.000 1.196 110 Q HN 1.845 nan 8.270 nan 0.000 0.402 111 G N 0.129 108.924 108.800 -0.009 0.000 2.441 111 G HA2 0.465 4.424 3.960 -0.001 0.000 0.225 111 G HA3 0.465 4.424 3.960 -0.001 0.000 0.225 111 G C -1.334 173.564 174.900 -0.003 0.000 1.200 111 G CA 0.038 45.133 45.100 -0.009 0.000 0.947 111 G HN 0.726 nan 8.290 nan 0.000 0.484 112 V N -2.001 117.908 119.914 -0.007 0.000 3.159 112 V HA 0.910 5.030 4.120 -0.001 0.000 0.308 112 V C -1.155 174.931 176.094 -0.014 0.000 1.190 112 V CA -1.005 61.296 62.300 0.002 0.000 1.037 112 V CB 1.814 33.638 31.823 0.001 0.000 1.060 112 V HN 1.302 nan 8.190 nan 0.000 0.437 113 L N 2.261 123.481 121.223 -0.004 0.000 2.356 113 L HA 0.752 5.091 4.340 -0.001 0.000 0.277 113 L C -0.244 176.577 176.870 -0.082 0.000 0.996 113 L CA -0.558 54.255 54.840 -0.045 0.000 0.822 113 L CB 1.555 43.607 42.059 -0.012 0.000 1.256 113 L HN 0.847 nan 8.230 nan 0.000 0.413 114 R N 3.655 124.060 120.500 -0.159 0.000 2.637 114 R HA 0.721 5.061 4.340 -0.001 0.000 0.291 114 R C -1.511 174.541 176.300 -0.414 0.000 0.963 114 R CA -0.813 55.158 56.100 -0.216 0.000 0.901 114 R CB 2.483 32.691 30.300 -0.154 0.000 1.160 114 R HN 0.400 nan 8.270 nan 0.000 0.457 115 V N 3.558 123.146 119.914 -0.543 0.000 2.444 115 V HA 0.321 4.440 4.120 -0.001 0.000 0.294 115 V C -0.495 175.285 176.094 -0.524 0.000 1.022 115 V CA -0.797 61.002 62.300 -0.836 0.000 0.850 115 V CB 2.014 32.989 31.823 -1.414 0.000 0.992 115 V HN 0.447 nan 8.190 nan 0.000 0.426 116 V N 5.960 125.568 119.914 -0.510 0.000 2.347 116 V HA 0.514 4.633 4.120 -0.001 0.000 0.280 116 V C 0.146 176.078 176.094 -0.268 0.000 1.021 116 V CA -0.743 61.400 62.300 -0.263 0.000 0.847 116 V CB 1.514 33.239 31.823 -0.164 0.000 0.990 116 V HN 0.722 nan 8.190 nan 0.000 0.444 117 R N 2.908 123.360 120.500 -0.081 0.000 2.239 117 R HA 0.331 4.670 4.340 -0.001 0.000 0.332 117 R C -0.950 175.437 176.300 0.144 0.000 0.988 117 R CA -0.537 55.605 56.100 0.069 0.000 0.859 117 R CB 1.440 31.856 30.300 0.194 0.000 1.148 117 R HN 0.677 nan 8.270 nan 0.000 0.482 118 D N 4.514 124.967 120.400 0.088 0.000 2.467 118 D HA 0.154 4.793 4.640 -0.001 0.000 0.220 118 D C -0.066 176.284 176.300 0.082 0.000 1.103 118 D CA -0.391 53.643 54.000 0.056 0.000 0.886 118 D CB 0.671 41.482 40.800 0.018 0.000 1.025 118 D HN 0.424 nan 8.370 nan 0.000 0.514 119 L N 2.862 124.150 121.223 0.108 0.000 3.141 119 L HA 0.353 4.693 4.340 -0.001 0.000 0.267 119 L C 1.448 178.366 176.870 0.081 0.000 1.281 119 L CA -0.363 54.553 54.840 0.125 0.000 1.037 119 L CB 0.643 42.840 42.059 0.229 0.000 1.407 119 L HN 0.646 nan 8.230 nan 0.000 0.566 120 G N 0.392 109.215 108.800 0.038 0.000 2.179 120 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.257 120 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.257 120 G C 0.165 175.070 174.900 0.008 0.000 1.010 120 G CA 0.423 45.534 45.100 0.019 0.000 0.736 120 G HN 0.316 nan 8.290 nan 0.000 0.513 121 L N -1.639 119.575 121.223 -0.016 0.000 2.397 121 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 121 L C 1.930 178.754 176.870 -0.076 0.000 1.040 121 L CA -0.948 53.861 54.840 -0.052 0.000 0.800 121 L CB 0.535 42.534 42.059 -0.100 0.000 1.324 121 L HN -0.039 nan 8.230 nan 0.000 0.469 122 K N -0.585 119.767 120.400 -0.080 0.000 2.147 122 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 122 K C 0.233 176.782 176.600 -0.085 0.000 1.049 122 K CA 1.324 57.571 56.287 -0.067 0.000 0.936 122 K CB -0.042 32.424 32.500 -0.057 0.000 0.722 122 K HN 0.800 nan 8.250 nan 0.000 0.446 123 T N -1.157 113.316 114.554 -0.134 0.000 2.883 123 T HA 0.400 4.750 4.350 -0.001 0.000 0.301 123 T C -2.864 171.693 174.700 -0.238 0.000 1.158 123 T CA -1.965 60.048 62.100 -0.145 0.000 1.007 123 T CB 2.318 71.110 68.868 -0.127 0.000 1.186 123 T HN -0.191 nan 8.240 nan 0.000 0.499 124 P HA 0.458 nan 4.420 nan 0.000 0.279 124 P C -0.983 176.145 177.300 -0.287 0.000 1.252 124 P CA -0.688 62.286 63.100 -0.210 0.000 0.811 124 P CB 0.512 32.166 31.700 -0.076 0.000 1.035 125 F N 0.028 119.966 119.950 -0.020 0.000 2.456 125 F HA 0.240 4.767 4.527 -0.001 0.000 0.358 125 F C 0.691 176.462 175.800 -0.048 0.000 1.095 125 F CA 0.142 58.130 58.000 -0.020 0.000 1.216 125 F CB 0.634 39.633 39.000 -0.000 0.000 1.125 125 F HN -0.060 nan 8.300 nan 0.000 0.549 126 V N 2.207 122.187 119.914 0.109 0.000 2.588 126 V HA 0.534 4.654 4.120 -0.001 0.000 0.304 126 V C -0.573 175.548 176.094 0.044 0.000 1.042 126 V CA -0.780 61.532 62.300 0.020 0.000 0.877 126 V CB 1.877 33.688 31.823 -0.021 0.000 0.996 126 V HN 0.739 nan 8.190 nan 0.000 0.425 127 S N 4.056 119.770 115.700 0.022 0.000 2.561 127 S HA 0.608 5.077 4.470 -0.001 0.000 0.303 127 S C -0.981 173.644 174.600 0.042 0.000 1.110 127 S CA -0.528 57.719 58.200 0.078 0.000 1.034 127 S CB 1.626 64.950 63.200 0.207 0.000 1.010 127 S HN 0.847 nan 8.310 nan 0.000 0.482 128 Q N 3.757 123.581 119.800 0.041 0.000 2.340 128 Q HA 0.705 5.044 4.340 -0.001 0.000 0.268 128 Q C -1.218 174.821 176.000 0.064 0.000 1.031 128 Q CA -0.834 54.986 55.803 0.028 0.000 0.804 128 Q CB 1.818 30.558 28.738 0.003 0.000 1.286 128 Q HN 0.726 nan 8.270 nan 0.000 0.448 129 V N 0.900 120.869 119.914 0.092 0.000 2.962 129 V HA 0.757 4.877 4.120 -0.001 0.000 0.313 129 V C -2.742 173.438 176.094 0.143 0.000 1.099 129 V CA -2.434 59.951 62.300 0.143 0.000 0.971 129 V CB 1.551 33.495 31.823 0.202 0.000 1.028 129 V HN 0.743 nan 8.190 nan 0.000 0.430 130 P HA 0.255 nan 4.420 nan 0.000 0.271 130 P C -0.149 177.200 177.300 0.081 0.000 1.218 130 P CA -0.171 62.984 63.100 0.092 0.000 0.780 130 P CB 0.699 32.440 31.700 0.068 0.000 0.901 131 L N 2.443 123.683 121.223 0.028 0.000 2.483 131 L HA -0.013 4.326 4.340 -0.001 0.000 0.276 131 L C 2.017 178.845 176.870 -0.071 0.000 1.213 131 L CA -0.159 54.683 54.840 0.004 0.000 0.843 131 L CB 0.398 42.454 42.059 -0.005 0.000 1.107 131 L HN 0.214 nan 8.230 nan 0.000 0.487 132 V N 1.123 120.972 119.914 -0.107 0.000 2.426 132 V HA -0.109 4.011 4.120 -0.001 0.000 0.242 132 V C 1.556 177.593 176.094 -0.095 0.000 1.036 132 V CA 1.914 64.100 62.300 -0.190 0.000 1.044 132 V CB 0.592 32.276 31.823 -0.231 0.000 0.688 132 V HN 1.038 nan 8.190 nan 0.000 0.462 133 S N -2.476 113.196 115.700 -0.047 0.000 2.617 133 S HA 0.305 4.775 4.470 -0.001 0.000 0.278 133 S C 1.504 176.098 174.600 -0.011 0.000 1.082 133 S CA 0.999 59.184 58.200 -0.025 0.000 1.228 133 S CB 1.051 64.243 63.200 -0.013 0.000 1.130 133 S HN 1.219 nan 8.310 nan 0.000 0.621 134 G N 1.977 110.773 108.800 -0.007 0.000 2.168 134 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.263 134 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.263 134 G C 0.573 175.476 174.900 0.005 0.000 0.977 134 G CA 0.620 45.719 45.100 -0.002 0.000 0.659 134 G HN 0.505 nan 8.290 nan 0.000 0.533 135 E N -0.480 119.726 120.200 0.009 0.000 2.481 135 E HA 0.305 4.655 4.350 -0.001 0.000 0.195 135 E C 2.283 178.891 176.600 0.013 0.000 1.047 135 E CA 0.584 56.992 56.400 0.014 0.000 0.867 135 E CB 0.155 29.865 29.700 0.016 0.000 0.858 135 E HN 0.823 nan 8.360 nan 0.000 0.513 136 I N -0.904 119.672 120.570 0.010 0.000 4.556 136 I HA -0.466 3.704 4.170 -0.001 0.000 0.051 136 I C 1.900 178.013 176.117 -0.006 0.000 0.616 136 I CA 1.374 62.675 61.300 0.002 0.000 0.936 136 I CB -1.506 36.494 38.000 0.001 0.000 0.846 136 I HN 0.203 nan 8.210 nan 0.000 0.161 137 A N 0.287 123.111 122.820 0.007 0.000 1.869 137 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 137 A C 2.068 179.688 177.584 0.061 0.000 1.203 137 A CA 2.708 54.763 52.037 0.029 0.000 0.638 137 A CB -0.732 18.305 19.000 0.062 0.000 0.831 137 A HN 0.735 nan 8.150 nan 0.000 0.450 138 E N -0.655 119.592 120.200 0.078 0.000 2.152 138 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 138 E C 1.259 177.941 176.600 0.136 0.000 0.983 138 E CA 0.961 57.432 56.400 0.117 0.000 0.818 138 E CB -0.135 29.613 29.700 0.080 0.000 0.758 138 E HN 0.600 nan 8.360 nan 0.000 0.467 139 D N 0.842 121.296 120.400 0.091 0.000 2.123 139 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 139 D C 2.043 178.454 176.300 0.186 0.000 0.992 139 D CA 0.756 54.830 54.000 0.122 0.000 0.833 139 D CB -0.151 40.686 40.800 0.062 0.000 0.954 139 D HN 0.223 nan 8.370 nan 0.000 0.455 140 L N 1.148 122.421 121.223 0.082 0.000 2.056 140 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 140 L C 2.249 179.281 176.870 0.270 0.000 1.078 140 L CA 1.454 56.331 54.840 0.062 0.000 0.749 140 L CB -0.778 41.114 42.059 -0.279 0.000 0.901 140 L HN -0.061 nan 8.230 nan 0.000 0.433 141 A N -1.360 121.619 122.820 0.265 0.000 1.908 141 A HA -0.308 4.011 4.320 -0.001 0.000 0.218 141 A C 2.302 180.145 177.584 0.432 0.000 1.181 141 A CA 1.921 54.262 52.037 0.508 0.000 0.627 141 A CB -1.194 18.088 19.000 0.471 0.000 0.818 141 A HN 0.606 nan 8.150 nan 0.000 0.445 142 Y N -0.962 119.469 120.300 0.218 0.000 2.145 142 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 142 Y C 2.214 178.193 175.900 0.131 0.000 1.145 142 Y CA 1.910 60.101 58.100 0.151 0.000 1.148 142 Y CB -0.832 37.692 38.460 0.107 0.000 0.981 142 Y HN 0.482 nan 8.280 nan 0.000 0.507 143 Y N -0.391 119.931 120.300 0.037 0.000 2.081 143 Y HA -0.359 4.191 4.550 -0.001 0.000 0.280 143 Y C 1.923 177.734 175.900 -0.147 0.000 1.163 143 Y CA 2.241 60.260 58.100 -0.135 0.000 1.135 143 Y CB -1.157 37.215 38.460 -0.146 0.000 0.970 143 Y HN 0.125 nan 8.280 nan 0.000 0.498 144 F N 0.136 120.035 119.950 -0.086 0.000 2.113 144 F HA -0.129 4.398 4.527 -0.001 0.000 0.297 144 F C 2.689 178.380 175.800 -0.182 0.000 1.103 144 F CA 1.564 59.491 58.000 -0.122 0.000 1.248 144 F CB -1.179 37.965 39.000 0.240 0.000 0.999 144 F HN 0.196 nan 8.300 nan 0.000 0.475 145 A N -0.328 122.534 122.820 0.070 0.000 1.883 145 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 145 A C 2.327 179.812 177.584 -0.165 0.000 1.186 145 A CA 2.312 54.339 52.037 -0.016 0.000 0.624 145 A CB -1.183 17.842 19.000 0.042 0.000 0.822 145 A HN 0.192 nan 8.150 nan 0.000 0.444 146 V N -0.608 119.097 119.914 -0.349 0.000 2.331 146 V HA -0.109 4.011 4.120 -0.001 0.000 0.242 146 V C 2.716 178.604 176.094 -0.342 0.000 1.034 146 V CA 2.101 64.173 62.300 -0.380 0.000 1.027 146 V CB -0.517 30.947 31.823 -0.600 0.000 0.667 146 V HN 0.557 nan 8.190 nan 0.000 0.457 147 S N -0.206 115.190 115.700 -0.506 0.000 2.395 147 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 147 S C 1.666 176.046 174.600 -0.367 0.000 1.027 147 S CA 0.975 58.901 58.200 -0.457 0.000 0.965 147 S CB -0.117 62.733 63.200 -0.583 0.000 0.812 147 S HN 0.660 nan 8.310 nan 0.000 0.482 148 E N 0.517 120.474 120.200 -0.406 0.000 2.476 148 E HA 0.138 4.487 4.350 -0.001 0.000 0.199 148 E C -0.332 176.225 176.600 -0.072 0.000 1.021 148 E CA -0.085 56.209 56.400 -0.176 0.000 0.907 148 E CB 0.128 29.789 29.700 -0.064 0.000 0.974 148 E HN 0.391 nan 8.360 nan 0.000 0.489 149 Q N 0.068 119.814 119.800 -0.091 0.000 2.475 149 Q HA -0.189 4.150 4.340 -0.001 0.000 0.280 149 Q C -0.614 175.388 176.000 0.003 0.000 1.234 149 Q CA 0.524 56.301 55.803 -0.044 0.000 0.873 149 Q CB -1.508 27.204 28.738 -0.042 0.000 1.256 149 Q HN 0.341 nan 8.270 nan 0.000 0.475 150 I N 1.122 121.721 120.570 0.049 0.000 2.428 150 I HA 0.279 4.448 4.170 -0.001 0.000 0.279 150 I C -2.161 174.014 176.117 0.097 0.000 1.040 150 I CA -2.234 59.109 61.300 0.072 0.000 1.171 150 I CB 1.179 39.247 38.000 0.113 0.000 1.312 150 I HN -0.176 nan 8.210 nan 0.000 0.470 151 P HA 0.086 nan 4.420 nan 0.000 0.265 151 P C -0.750 176.602 177.300 0.086 0.000 1.193 151 P CA 0.276 63.426 63.100 0.084 0.000 0.765 151 P CB 0.667 32.403 31.700 0.061 0.000 0.823 152 S N 1.093 116.878 115.700 0.141 0.000 2.541 152 S HA 0.780 5.249 4.470 -0.001 0.000 0.271 152 S C -1.165 173.550 174.600 0.193 0.000 1.133 152 S CA -0.556 57.731 58.200 0.145 0.000 0.876 152 S CB 2.107 65.484 63.200 0.296 0.000 1.105 152 S HN 0.486 nan 8.310 nan 0.000 0.470 153 A N 1.870 124.762 122.820 0.120 0.000 2.359 153 A HA 0.849 5.169 4.320 -0.001 0.000 0.303 153 A C -1.578 176.065 177.584 0.100 0.000 1.066 153 A CA -0.455 51.689 52.037 0.178 0.000 0.730 153 A CB 0.445 19.543 19.000 0.164 0.000 1.211 153 A HN 0.554 nan 8.150 nan 0.000 0.439 154 F N 1.208 121.206 119.950 0.079 0.000 2.495 154 F HA 0.680 5.207 4.527 -0.001 0.000 0.327 154 F C 0.725 176.404 175.800 -0.202 0.000 1.103 154 F CA -0.255 57.733 58.000 -0.019 0.000 0.949 154 F CB 2.562 41.590 39.000 0.047 0.000 1.142 154 F HN 0.466 nan 8.300 nan 0.000 0.457 155 S N 4.648 120.084 115.700 -0.440 0.000 2.561 155 S HA 0.860 5.330 4.470 -0.001 0.000 0.303 155 S C -1.072 173.240 174.600 -0.479 0.000 1.110 155 S CA -0.377 57.472 58.200 -0.586 0.000 1.034 155 S CB 0.390 62.942 63.200 -1.081 0.000 1.010 155 S HN 0.516 nan 8.310 nan 0.000 0.482 156 I N 3.034 123.457 120.570 -0.245 0.000 2.692 156 I HA 0.649 4.819 4.170 -0.001 0.000 0.293 156 I C -0.006 176.026 176.117 -0.141 0.000 1.200 156 I CA -0.775 60.430 61.300 -0.158 0.000 1.036 156 I CB 2.611 40.593 38.000 -0.030 0.000 1.258 156 I HN 0.776 nan 8.210 nan 0.000 0.421 157 G N 4.362 113.071 108.800 -0.153 0.000 2.753 157 G HA2 0.619 4.579 3.960 -0.001 0.000 0.295 157 G HA3 0.619 4.579 3.960 -0.001 0.000 0.295 157 G C -1.789 173.072 174.900 -0.065 0.000 1.437 157 G CA -0.379 44.653 45.100 -0.113 0.000 1.094 157 G HN 0.295 nan 8.290 nan 0.000 0.540 158 V N 2.523 122.431 119.914 -0.011 0.000 2.444 158 V HA 0.597 4.716 4.120 -0.001 0.000 0.294 158 V C -0.632 175.486 176.094 0.040 0.000 1.022 158 V CA -0.815 61.494 62.300 0.015 0.000 0.850 158 V CB 1.516 33.348 31.823 0.015 0.000 0.992 158 V HN 0.705 nan 8.190 nan 0.000 0.426 159 L N 6.222 127.470 121.223 0.042 0.000 2.319 159 L HA 0.821 5.161 4.340 -0.001 0.000 0.281 159 L C -0.736 176.163 176.870 0.049 0.000 1.005 159 L CA -0.105 54.770 54.840 0.058 0.000 0.828 159 L CB 1.649 43.737 42.059 0.048 0.000 1.227 159 L HN 0.508 nan 8.230 nan 0.000 0.415 160 V N 5.274 125.224 119.914 0.060 0.000 2.709 160 V HA 0.783 4.903 4.120 -0.001 0.000 0.308 160 V C -1.240 174.859 176.094 0.009 0.000 1.062 160 V CA -0.151 62.181 62.300 0.054 0.000 0.901 160 V CB 2.126 33.990 31.823 0.068 0.000 1.003 160 V HN 1.007 nan 8.190 nan 0.000 0.425 161 D N 2.778 123.183 120.400 0.008 0.000 2.904 161 D HA 0.351 4.991 4.640 -0.001 0.000 0.290 161 D C 0.978 177.328 176.300 0.082 0.000 1.180 161 D CA 0.316 54.269 54.000 -0.079 0.000 1.065 161 D CB 0.993 41.763 40.800 -0.049 0.000 1.386 161 D HN 0.455 nan 8.370 nan 0.000 0.599 162 S N -1.331 114.416 115.700 0.079 0.000 2.447 162 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 162 S C 0.664 175.340 174.600 0.126 0.000 1.006 162 S CA 0.881 59.194 58.200 0.190 0.000 0.957 162 S CB -0.484 62.797 63.200 0.137 0.000 0.773 162 S HN 0.445 nan 8.310 nan 0.000 0.507 163 D N 1.799 122.245 120.400 0.077 0.000 2.349 163 D HA 0.373 5.013 4.640 -0.001 0.000 0.224 163 D C 1.277 177.607 176.300 0.050 0.000 1.029 163 D CA 0.931 54.962 54.000 0.051 0.000 0.879 163 D CB 0.195 41.014 40.800 0.031 0.000 0.906 163 D HN 0.621 nan 8.370 nan 0.000 0.528 164 G N -0.166 108.683 108.800 0.080 0.000 2.447 164 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.220 164 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.220 164 G C -0.621 174.312 174.900 0.055 0.000 1.261 164 G CA -0.567 44.574 45.100 0.068 0.000 1.000 164 G HN 0.057 nan 8.290 nan 0.000 0.515 165 V N 2.033 121.967 119.914 0.034 0.000 2.508 165 V HA 0.325 4.445 4.120 -0.001 0.000 0.281 165 V C 1.170 177.265 176.094 0.001 0.000 1.041 165 V CA 0.477 62.793 62.300 0.027 0.000 1.016 165 V CB 1.412 33.250 31.823 0.025 0.000 0.984 165 V HN 0.715 nan 8.190 nan 0.000 0.478 166 K N 4.208 124.611 120.400 0.006 0.000 2.244 166 K HA 0.427 4.746 4.320 -0.001 0.000 0.200 166 K C 0.168 176.762 176.600 -0.010 0.000 1.052 166 K CA 0.794 57.072 56.287 -0.014 0.000 0.980 166 K CB 0.691 33.196 32.500 0.008 0.000 0.838 166 K HN 0.524 nan 8.250 nan 0.000 0.481 167 I N 0.071 120.660 120.570 0.031 0.000 2.656 167 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 167 I C -1.485 174.673 176.117 0.070 0.000 1.144 167 I CA -0.987 60.358 61.300 0.075 0.000 1.038 167 I CB 2.500 40.557 38.000 0.095 0.000 1.244 167 I HN -0.153 nan 8.210 nan 0.000 0.420 168 A N 4.396 127.282 122.820 0.111 0.000 2.684 168 A HA 0.818 5.138 4.320 -0.001 0.000 0.289 168 A C -0.571 177.106 177.584 0.155 0.000 1.139 168 A CA -0.227 51.868 52.037 0.097 0.000 0.793 168 A CB 0.978 20.037 19.000 0.098 0.000 1.334 168 A HN 0.907 nan 8.150 nan 0.000 0.408 169 G N -0.263 108.584 108.800 0.078 0.000 2.645 169 G HA2 0.976 4.935 3.960 -0.001 0.000 0.292 169 G HA3 0.976 4.935 3.960 -0.001 0.000 0.292 169 G C -0.274 174.569 174.900 -0.095 0.000 1.415 169 G CA -0.006 45.187 45.100 0.155 0.000 0.785 169 G HN 1.864 nan 8.290 nan 0.000 0.483 170 G N -1.766 107.079 108.800 0.076 0.000 2.340 170 G HA2 0.727 4.687 3.960 -0.001 0.000 0.299 170 G HA3 0.727 4.687 3.960 -0.001 0.000 0.299 170 G C -1.535 173.524 174.900 0.265 0.000 1.291 170 G CA 0.083 45.150 45.100 -0.056 0.000 0.841 170 G HN 1.680 nan 8.290 nan 0.000 0.500 171 F N -1.834 118.220 119.950 0.174 0.000 2.643 171 F HA 0.951 5.477 4.527 -0.001 0.000 0.314 171 F C -0.294 175.512 175.800 0.011 0.000 1.096 171 F CA -1.491 56.603 58.000 0.158 0.000 0.953 171 F CB 1.766 40.871 39.000 0.175 0.000 1.345 171 F HN 1.215 nan 8.300 nan 0.000 0.468 172 A N 1.479 124.449 122.820 0.250 0.000 2.381 172 A HA 0.766 5.086 4.320 -0.001 0.000 0.299 172 A C -1.997 175.635 177.584 0.080 0.000 1.049 172 A CA -0.785 51.119 52.037 -0.221 0.000 0.715 172 A CB 1.459 20.036 19.000 -0.706 0.000 1.222 172 A HN 0.864 nan 8.150 nan 0.000 0.428 173 V N 2.815 122.732 119.914 0.005 0.000 2.487 173 V HA 0.558 4.677 4.120 -0.001 0.000 0.298 173 V C -0.398 175.667 176.094 -0.047 0.000 1.028 173 V CA -0.363 61.985 62.300 0.080 0.000 0.860 173 V CB 1.474 33.347 31.823 0.083 0.000 0.991 173 V HN 0.953 nan 8.190 nan 0.000 0.427 174 Q N 4.165 123.917 119.800 -0.080 0.000 2.305 174 Q HA 0.586 4.926 4.340 -0.001 0.000 0.271 174 Q C -1.273 174.677 176.000 -0.083 0.000 1.046 174 Q CA -0.659 55.053 55.803 -0.151 0.000 0.798 174 Q CB 3.289 31.796 28.738 -0.385 0.000 1.286 174 Q HN 0.653 nan 8.270 nan 0.000 0.435 175 I N 4.173 124.726 120.570 -0.027 0.000 2.291 175 I HA 0.115 4.285 4.170 -0.001 0.000 0.292 175 I C 1.143 177.242 176.117 -0.029 0.000 1.064 175 I CA 0.047 61.352 61.300 0.007 0.000 1.269 175 I CB 0.481 38.506 38.000 0.042 0.000 1.418 175 I HN 0.669 nan 8.210 nan 0.000 0.485 176 I N 1.008 121.549 120.570 -0.049 0.000 3.860 176 I HA 0.303 4.473 4.170 -0.001 0.000 0.319 176 I C 0.116 176.223 176.117 -0.018 0.000 1.279 176 I CA 0.337 61.600 61.300 -0.061 0.000 1.220 176 I CB 0.175 38.102 38.000 -0.121 0.000 1.027 176 I HN 0.369 nan 8.210 nan 0.000 0.428 177 D N 1.459 121.864 120.400 0.008 0.000 2.358 177 D HA 0.251 4.890 4.640 -0.001 0.000 0.253 177 D C 0.562 176.878 176.300 0.027 0.000 1.288 177 D CA -0.493 53.519 54.000 0.020 0.000 0.950 177 D CB 1.093 41.912 40.800 0.032 0.000 1.197 177 D HN 0.023 nan 8.370 nan 0.000 0.550 178 R N 0.818 121.329 120.500 0.019 0.000 2.357 178 R HA -0.015 4.325 4.340 -0.001 0.000 0.202 178 R C 1.443 177.754 176.300 0.018 0.000 1.047 178 R CA 1.169 57.281 56.100 0.019 0.000 1.034 178 R CB -0.044 30.264 30.300 0.014 0.000 0.875 178 R HN 0.419 nan 8.270 nan 0.000 0.473 179 T N -1.805 112.760 114.554 0.019 0.000 3.169 179 T HA 0.057 4.406 4.350 -0.001 0.000 0.250 179 T C 0.636 175.345 174.700 0.015 0.000 1.111 179 T CA -0.361 61.748 62.100 0.015 0.000 1.010 179 T CB -0.090 68.787 68.868 0.014 0.000 0.984 179 T HN 0.010 nan 8.240 nan 0.000 0.537 180 L N 2.762 123.999 121.223 0.024 0.000 2.540 180 L HA 0.223 4.562 4.340 -0.001 0.000 0.276 180 L C 0.039 176.904 176.870 -0.009 0.000 1.212 180 L CA 0.046 54.898 54.840 0.020 0.000 0.893 180 L CB -0.078 42.010 42.059 0.049 0.000 1.138 180 L HN 0.173 nan 8.230 nan 0.000 0.491 181 E N 3.364 123.541 120.200 -0.038 0.000 2.568 181 E HA -0.083 4.266 4.350 -0.001 0.000 0.262 181 E C 0.741 177.311 176.600 -0.051 0.000 0.961 181 E CA 0.365 56.734 56.400 -0.052 0.000 0.945 181 E CB 0.365 30.015 29.700 -0.083 0.000 0.924 181 E HN 0.532 nan 8.360 nan 0.000 0.467 182 Q N 2.636 122.415 119.800 -0.034 0.000 2.226 182 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 182 Q C 1.458 177.438 176.000 -0.033 0.000 0.975 182 Q CA 1.629 57.418 55.803 -0.023 0.000 0.866 182 Q CB 0.041 28.770 28.738 -0.014 0.000 0.915 182 Q HN 0.754 nan 8.270 nan 0.000 0.440 183 E N -0.452 119.718 120.200 -0.050 0.000 2.152 183 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 183 E C 1.674 178.225 176.600 -0.082 0.000 0.983 183 E CA 0.513 56.879 56.400 -0.057 0.000 0.818 183 E CB -0.028 29.639 29.700 -0.056 0.000 0.758 183 E HN -0.031 nan 8.360 nan 0.000 0.467 184 K N 1.179 121.500 120.400 -0.132 0.000 2.057 184 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 184 K C 2.311 178.874 176.600 -0.061 0.000 1.050 184 K CA 0.929 57.103 56.287 -0.189 0.000 0.935 184 K CB -0.570 31.689 32.500 -0.400 0.000 0.715 184 K HN 0.101 nan 8.250 nan 0.000 0.439 185 V N 1.588 121.483 119.914 -0.031 0.000 2.231 185 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 185 V C 2.266 178.362 176.094 0.003 0.000 1.054 185 V CA 1.962 64.267 62.300 0.009 0.000 1.015 185 V CB -0.448 31.381 31.823 0.011 0.000 0.638 185 V HN 0.391 nan 8.190 nan 0.000 0.444 186 E N -0.695 119.499 120.200 -0.009 0.000 2.085 186 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 186 E C 2.190 178.783 176.600 -0.012 0.000 0.994 186 E CA 1.699 58.095 56.400 -0.007 0.000 0.801 186 E CB -0.207 29.486 29.700 -0.011 0.000 0.743 186 E HN 0.541 nan 8.360 nan 0.000 0.453 187 M N 0.506 120.094 119.600 -0.020 0.000 2.132 187 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 187 M C 2.071 178.354 176.300 -0.029 0.000 1.065 187 M CA 1.449 56.737 55.300 -0.021 0.000 1.122 187 M CB -0.064 32.522 32.600 -0.023 0.000 1.365 187 M HN 0.111 nan 8.290 nan 0.000 0.411 188 I N 0.522 121.077 120.570 -0.024 0.000 2.127 188 I HA -0.336 3.833 4.170 -0.001 0.000 0.241 188 I C 2.233 178.310 176.117 -0.067 0.000 1.075 188 I CA 1.664 62.918 61.300 -0.076 0.000 1.334 188 I CB -0.564 37.419 38.000 -0.028 0.000 1.040 188 I HN 0.379 nan 8.210 nan 0.000 0.405 189 E N 0.699 120.888 120.200 -0.019 0.000 2.065 189 E HA -0.337 4.013 4.350 -0.001 0.000 0.201 189 E C 2.207 178.806 176.600 -0.001 0.000 1.016 189 E CA 1.854 58.256 56.400 0.003 0.000 0.818 189 E CB -0.112 29.599 29.700 0.017 0.000 0.749 189 E HN 0.316 nan 8.360 nan 0.000 0.453 190 K N 0.387 120.781 120.400 -0.010 0.000 2.026 190 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 190 K C 1.886 178.476 176.600 -0.016 0.000 1.048 190 K CA 1.563 57.846 56.287 -0.008 0.000 0.929 190 K CB 0.041 32.535 32.500 -0.009 0.000 0.713 190 K HN 0.012 nan 8.250 nan 0.000 0.439 191 N N 1.007 119.681 118.700 -0.042 0.000 2.104 191 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 191 N C 1.839 177.312 175.510 -0.062 0.000 1.024 191 N CA 1.355 54.365 53.050 -0.066 0.000 0.853 191 N CB -0.241 38.177 38.487 -0.116 0.000 1.008 191 N HN 0.256 nan 8.380 nan 0.000 0.424 192 I N 1.041 121.576 120.570 -0.059 0.000 2.163 192 I HA -0.227 3.942 4.170 -0.001 0.000 0.240 192 I C 2.412 178.576 176.117 0.078 0.000 1.081 192 I CA 1.018 62.332 61.300 0.023 0.000 1.353 192 I CB -0.229 37.818 38.000 0.078 0.000 1.054 192 I HN 0.121 nan 8.210 nan 0.000 0.407 193 K N 0.975 121.406 120.400 0.052 0.000 2.152 193 K HA -0.225 4.095 4.320 -0.001 0.000 0.206 193 K C 1.676 178.302 176.600 0.044 0.000 1.048 193 K CA 1.612 57.931 56.287 0.053 0.000 0.933 193 K CB -0.108 32.415 32.500 0.037 0.000 0.721 193 K HN 0.261 nan 8.250 nan 0.000 0.447 194 N N 0.686 119.404 118.700 0.029 0.000 2.459 194 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 194 N C 0.307 175.838 175.510 0.036 0.000 1.046 194 N CA 0.387 53.451 53.050 0.024 0.000 0.904 194 N CB -0.038 38.453 38.487 0.007 0.000 0.964 194 N HN 0.157 nan 8.380 nan 0.000 0.444 195 L N 1.597 122.855 121.223 0.058 0.000 2.439 195 L HA 0.211 4.551 4.340 -0.001 0.000 0.269 195 L C -1.736 175.186 176.870 0.088 0.000 1.179 195 L CA -1.538 53.352 54.840 0.082 0.000 0.828 195 L CB 0.181 42.326 42.059 0.142 0.000 1.106 195 L HN -0.070 nan 8.230 nan 0.000 0.467 196 P HA 0.081 nan 4.420 nan 0.000 0.272 196 P C -0.658 176.687 177.300 0.076 0.000 1.230 196 P CA -0.583 62.559 63.100 0.070 0.000 0.788 196 P CB 0.560 32.302 31.700 0.069 0.000 0.949 197 S N 1.135 116.860 115.700 0.041 0.000 2.569 197 S HA 0.008 4.478 4.470 -0.001 0.000 0.274 197 S C 1.492 176.082 174.600 -0.015 0.000 1.353 197 S CA -0.400 57.803 58.200 0.006 0.000 1.023 197 S CB -0.130 63.066 63.200 -0.006 0.000 0.876 197 S HN 0.225 nan 8.310 nan 0.000 0.540 198 I N 2.037 122.538 120.570 -0.115 0.000 2.194 198 I HA -0.169 4.001 4.170 -0.001 0.000 0.246 198 I C 2.697 178.718 176.117 -0.160 0.000 1.093 198 I CA 1.493 62.620 61.300 -0.288 0.000 1.355 198 I CB -2.199 35.475 38.000 -0.543 0.000 1.046 198 I HN 0.775 nan 8.210 nan 0.000 0.413 199 S N 0.210 115.863 115.700 -0.078 0.000 2.387 199 S HA -0.248 4.221 4.470 -0.001 0.000 0.230 199 S C 2.026 176.657 174.600 0.051 0.000 1.035 199 S CA 1.681 59.880 58.200 -0.002 0.000 1.014 199 S CB -0.156 63.049 63.200 0.008 0.000 0.836 199 S HN 0.462 nan 8.310 nan 0.000 0.466 200 K N 0.366 120.797 120.400 0.051 0.000 2.099 200 K HA 0.098 4.417 4.320 -0.001 0.000 0.203 200 K C 2.154 178.830 176.600 0.125 0.000 1.047 200 K CA 0.484 56.816 56.287 0.075 0.000 0.963 200 K CB -0.261 32.271 32.500 0.053 0.000 0.759 200 K HN 0.188 nan 8.250 nan 0.000 0.451 201 L N 0.970 122.286 121.223 0.155 0.000 2.042 201 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 201 L C 1.827 178.929 176.870 0.387 0.000 1.076 201 L CA 1.764 56.753 54.840 0.249 0.000 0.749 201 L CB -0.564 41.678 42.059 0.305 0.000 0.893 201 L HN 0.143 nan 8.230 nan 0.000 0.432 202 F N -0.309 119.688 119.950 0.077 0.000 2.502 202 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 202 F C 2.473 178.315 175.800 0.070 0.000 1.111 202 F CA 0.686 58.734 58.000 0.081 0.000 1.445 202 F CB -0.799 38.262 39.000 0.100 0.000 1.081 202 F HN 0.294 nan 8.300 nan 0.000 0.558 203 Q N -0.530 119.408 119.800 0.230 0.000 2.435 203 Q HA -0.110 4.230 4.340 -0.001 0.000 0.207 203 Q C 1.429 177.484 176.000 0.092 0.000 0.956 203 Q CA 0.973 56.857 55.803 0.134 0.000 0.917 203 Q CB 0.007 28.808 28.738 0.104 0.000 0.997 203 Q HN 0.500 nan 8.270 nan 0.000 0.497 204 E N -0.839 119.417 120.200 0.094 0.000 2.434 204 E HA 0.241 4.590 4.350 -0.001 0.000 0.207 204 E C -0.379 176.238 176.600 0.028 0.000 0.929 204 E CA -0.031 56.403 56.400 0.056 0.000 1.001 204 E CB 1.136 30.873 29.700 0.061 0.000 1.016 204 E HN 0.108 nan 8.360 nan 0.000 0.502 205 A N 1.185 124.015 122.820 0.018 0.000 2.449 205 A HA 0.417 4.736 4.320 -0.001 0.000 0.302 205 A C -0.823 176.679 177.584 -0.135 0.000 1.048 205 A CA -0.793 51.218 52.037 -0.044 0.000 0.708 205 A CB 1.334 20.318 19.000 -0.027 0.000 1.274 205 A HN -0.129 nan 8.150 nan 0.000 0.410 206 E N 1.721 121.827 120.200 -0.155 0.000 2.390 206 E HA 0.191 4.540 4.350 -0.001 0.000 0.261 206 E C -1.649 174.748 176.600 -0.339 0.000 1.076 206 E CA -1.976 54.285 56.400 -0.231 0.000 0.905 206 E CB 0.226 29.817 29.700 -0.182 0.000 0.984 206 E HN 0.314 nan 8.360 nan 0.000 0.427 207 P HA -0.151 nan 4.420 nan 0.000 0.216 207 P C 1.292 178.325 177.300 -0.445 0.000 1.154 207 P CA 1.220 63.988 63.100 -0.554 0.000 0.865 207 P CB 0.197 31.373 31.700 -0.874 0.000 0.789 208 L N -1.069 119.898 121.223 -0.426 0.000 2.156 208 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 208 L C 1.833 178.565 176.870 -0.230 0.000 1.095 208 L CA 1.215 55.865 54.840 -0.316 0.000 0.770 208 L CB -0.711 41.193 42.059 -0.260 0.000 0.914 208 L HN -0.029 nan 8.230 nan 0.000 0.439 209 D N -0.408 119.872 120.400 -0.201 0.000 2.149 209 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 209 D C 2.356 178.567 176.300 -0.148 0.000 0.972 209 D CA 0.923 54.835 54.000 -0.147 0.000 0.835 209 D CB -0.122 40.609 40.800 -0.115 0.000 0.966 209 D HN 0.080 nan 8.370 nan 0.000 0.476 210 V N 1.546 121.357 119.914 -0.171 0.000 2.282 210 V HA -0.246 3.874 4.120 -0.001 0.000 0.249 210 V C 2.661 178.613 176.094 -0.237 0.000 1.057 210 V CA 1.300 63.505 62.300 -0.158 0.000 1.032 210 V CB -0.530 31.229 31.823 -0.107 0.000 0.645 210 V HN 0.194 nan 8.190 nan 0.000 0.447 211 L N -0.246 120.822 121.223 -0.257 0.000 2.083 211 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 211 L C 2.593 179.383 176.870 -0.133 0.000 1.083 211 L CA 1.996 56.678 54.840 -0.263 0.000 0.752 211 L CB -0.639 41.204 42.059 -0.361 0.000 0.899 211 L HN 0.449 nan 8.230 nan 0.000 0.433 212 E N 0.513 120.635 120.200 -0.130 0.000 2.085 212 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 212 E C 2.362 178.925 176.600 -0.063 0.000 0.994 212 E CA 1.093 57.451 56.400 -0.070 0.000 0.801 212 E CB 0.096 29.749 29.700 -0.079 0.000 0.743 212 E HN 0.363 nan 8.360 nan 0.000 0.453 213 R N 0.104 120.539 120.500 -0.108 0.000 2.081 213 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 213 R C 2.521 178.716 176.300 -0.174 0.000 1.131 213 R CA 1.459 57.491 56.100 -0.113 0.000 0.960 213 R CB -0.435 29.799 30.300 -0.109 0.000 0.856 213 R HN 0.347 nan 8.270 nan 0.000 0.436 214 I N -0.244 120.141 120.570 -0.307 0.000 2.226 214 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 214 I C 1.460 177.269 176.117 -0.514 0.000 1.100 214 I CA 1.462 62.449 61.300 -0.522 0.000 1.374 214 I CB -0.098 37.375 38.000 -0.879 0.000 1.057 214 I HN 0.022 nan 8.210 nan 0.000 0.413 215 F N 0.123 120.007 119.950 -0.111 0.000 2.727 215 F HA 0.281 4.808 4.527 -0.001 0.000 0.302 215 F C 1.881 177.718 175.800 0.061 0.000 1.097 215 F CA 0.555 58.552 58.000 -0.004 0.000 1.330 215 F CB 0.005 38.932 39.000 -0.122 0.000 1.084 215 F HN 0.155 nan 8.300 nan 0.000 0.578 216 G N 0.504 109.370 108.800 0.111 0.000 2.212 216 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.266 216 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.266 216 G C 0.216 175.163 174.900 0.079 0.000 0.978 216 G CA 0.597 45.743 45.100 0.077 0.000 0.632 216 G HN 0.471 nan 8.290 nan 0.000 0.537 217 E N -0.833 119.428 120.200 0.102 0.000 2.449 217 E HA 0.626 4.976 4.350 -0.001 0.000 0.278 217 E C -0.699 175.907 176.600 0.010 0.000 0.992 217 E CA -1.253 55.179 56.400 0.053 0.000 0.807 217 E CB 1.025 30.769 29.700 0.073 0.000 1.350 217 E HN 0.117 nan 8.360 nan 0.000 0.462 218 K N 0.907 121.290 120.400 -0.029 0.000 2.355 218 K HA 0.186 4.506 4.320 -0.001 0.000 0.270 218 K C 0.506 177.031 176.600 -0.125 0.000 1.003 218 K CA -0.188 56.055 56.287 -0.073 0.000 0.957 218 K CB 0.972 33.434 32.500 -0.063 0.000 0.939 218 K HN 0.438 nan 8.250 nan 0.000 0.482 219 V N 0.019 119.818 119.914 -0.191 0.000 3.319 219 V HA 0.351 4.471 4.120 -0.001 0.000 0.303 219 V C 0.842 176.856 176.094 -0.133 0.000 1.094 219 V CA 0.116 62.260 62.300 -0.260 0.000 1.106 219 V CB 0.958 32.545 31.823 -0.393 0.000 1.099 219 V HN 0.878 nan 8.190 nan 0.000 0.476 220 G N 0.024 108.768 108.800 -0.093 0.000 3.226 220 G HA2 0.300 4.259 3.960 -0.001 0.000 0.190 220 G HA3 0.300 4.259 3.960 -0.001 0.000 0.190 220 G C -0.325 174.623 174.900 0.080 0.000 1.988 220 G CA -0.354 44.742 45.100 -0.008 0.000 0.859 220 G HN 0.725 nan 8.290 nan 0.000 0.631 221 F N 1.187 121.110 119.950 -0.046 0.000 2.456 221 F HA 0.535 5.062 4.527 -0.001 0.000 0.358 221 F C -0.226 175.566 175.800 -0.012 0.000 1.095 221 F CA -0.864 57.115 58.000 -0.036 0.000 1.216 221 F CB 1.134 40.109 39.000 -0.042 0.000 1.125 221 F HN 0.022 nan 8.300 nan 0.000 0.549 222 V N 6.023 125.483 119.914 -0.757 0.000 2.588 222 V HA 0.333 4.453 4.120 -0.001 0.000 0.304 222 V C -0.497 174.909 176.094 -1.146 0.000 1.042 222 V CA -0.980 60.910 62.300 -0.683 0.000 0.877 222 V CB 1.820 33.516 31.823 -0.212 0.000 0.996 222 V HN 0.700 nan 8.190 nan 0.000 0.425 223 E N 1.887 121.427 120.200 -1.100 0.000 2.222 223 E HA 0.689 5.038 4.350 -0.001 0.000 0.272 223 E C -0.418 175.605 176.600 -0.963 0.000 0.982 223 E CA -0.509 55.264 56.400 -1.045 0.000 0.842 223 E CB 2.091 31.091 29.700 -1.167 0.000 1.144 223 E HN 0.854 nan 8.360 nan 0.000 0.397 224 T N -1.593 112.556 114.554 -0.674 0.000 2.916 224 T HA 0.854 5.203 4.350 -0.001 0.000 0.292 224 T C -0.667 173.722 174.700 -0.518 0.000 1.055 224 T CA -0.860 60.883 62.100 -0.594 0.000 1.009 224 T CB 1.858 70.359 68.868 -0.612 0.000 1.118 224 T HN 0.519 nan 8.240 nan 0.000 0.497 225 A N 0.795 123.275 122.820 -0.568 0.000 2.609 225 A HA 0.745 5.065 4.320 -0.001 0.000 0.291 225 A C -1.107 176.138 177.584 -0.566 0.000 1.096 225 A CA -0.944 50.690 52.037 -0.672 0.000 0.684 225 A CB 1.473 19.666 19.000 -1.346 0.000 1.282 225 A HN 0.995 nan 8.150 nan 0.000 0.412 226 E N 1.189 121.122 120.200 -0.445 0.000 2.146 226 E HA 0.449 4.799 4.350 -0.001 0.000 0.282 226 E C -0.858 175.691 176.600 -0.086 0.000 0.989 226 E CA -0.572 55.634 56.400 -0.323 0.000 0.799 226 E CB 0.506 30.066 29.700 -0.233 0.000 1.088 226 E HN 0.452 nan 8.360 nan 0.000 0.397 227 I N 5.059 125.633 120.570 0.008 0.000 2.395 227 I HA 0.233 4.403 4.170 -0.001 0.000 0.289 227 I C 0.144 176.394 176.117 0.222 0.000 1.023 227 I CA -0.297 61.086 61.300 0.138 0.000 1.350 227 I CB 0.759 38.845 38.000 0.143 0.000 1.409 227 I HN 0.478 nan 8.210 nan 0.000 0.507 228 K N 5.842 126.353 120.400 0.185 0.000 2.371 228 K HA 0.309 4.629 4.320 -0.001 0.000 0.251 228 K C -1.053 175.638 176.600 0.152 0.000 0.934 228 K CA -0.973 55.432 56.287 0.197 0.000 0.798 228 K CB 2.335 34.938 32.500 0.172 0.000 1.204 228 K HN 0.314 nan 8.250 nan 0.000 0.427 229 Y N 2.099 122.453 120.300 0.090 0.000 2.465 229 Y HA 0.072 4.621 4.550 -0.001 0.000 0.331 229 Y C -0.038 175.896 175.900 0.058 0.000 1.102 229 Y CA 1.049 59.195 58.100 0.076 0.000 1.358 229 Y CB 0.540 39.042 38.460 0.070 0.000 1.213 229 Y HN 0.439 nan 8.280 nan 0.000 0.525 230 K N 5.124 125.431 120.400 -0.154 0.000 2.543 230 K HA 0.504 4.824 4.320 -0.001 0.000 0.255 230 K C -1.904 174.618 176.600 -0.131 0.000 0.934 230 K CA -0.675 55.590 56.287 -0.037 0.000 0.810 230 K CB 1.439 33.927 32.500 -0.020 0.000 1.315 230 K HN 0.721 nan 8.250 nan 0.000 0.433 231 C N 2.195 121.486 119.300 -0.016 0.000 2.667 231 C HA 0.460 4.920 4.460 -0.001 0.000 0.323 231 C C 0.239 175.222 174.990 -0.012 0.000 1.214 231 C CA -0.432 58.567 59.018 -0.032 0.000 1.721 231 C CB 1.127 28.932 27.740 0.107 0.000 2.275 231 C HN 1.019 nan 8.230 nan 0.000 0.491 232 D N 0.879 121.255 120.400 -0.040 0.000 2.363 232 D HA 0.080 4.720 4.640 -0.001 0.000 0.214 232 D C 0.869 177.185 176.300 0.027 0.000 1.093 232 D CA -0.056 53.935 54.000 -0.016 0.000 0.837 232 D CB -0.969 39.799 40.800 -0.053 0.000 0.948 232 D HN 0.717 nan 8.370 nan 0.000 0.507 233 C N 1.588 120.935 119.300 0.077 0.000 2.727 233 C HA 0.662 5.122 4.460 -0.001 0.000 0.401 233 C C 0.230 175.299 174.990 0.132 0.000 1.294 233 C CA -0.860 58.224 59.018 0.109 0.000 2.134 233 C CB -0.575 27.289 27.740 0.207 0.000 2.724 233 C HN 0.583 nan 8.230 nan 0.000 0.677 234 N N 0.033 118.764 118.700 0.052 0.000 3.179 234 N HA 0.300 5.040 4.740 -0.001 0.000 0.250 234 N C -0.021 175.386 175.510 -0.171 0.000 1.507 234 N CA -0.920 52.181 53.050 0.086 0.000 0.883 234 N CB 0.685 39.208 38.487 0.060 0.000 1.435 234 N HN 0.717 nan 8.380 nan 0.000 0.532 235 R N -0.318 120.180 120.500 -0.003 0.000 2.090 235 R HA 0.022 4.362 4.340 -0.001 0.000 0.228 235 R C 1.409 177.677 176.300 -0.053 0.000 1.110 235 R CA 1.286 57.344 56.100 -0.070 0.000 0.973 235 R CB -0.131 30.238 30.300 0.115 0.000 0.869 235 R HN 0.781 nan 8.270 nan 0.000 0.440 236 E N 0.727 120.909 120.200 -0.029 0.000 2.058 236 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 236 E C 1.542 178.099 176.600 -0.071 0.000 0.997 236 E CA 1.553 57.935 56.400 -0.030 0.000 0.801 236 E CB 0.142 29.827 29.700 -0.025 0.000 0.746 236 E HN 0.293 nan 8.360 nan 0.000 0.450 237 K N -0.130 120.205 120.400 -0.107 0.000 2.097 237 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 237 K C 2.130 178.631 176.600 -0.165 0.000 1.050 237 K CA 0.919 57.135 56.287 -0.118 0.000 0.938 237 K CB -0.096 32.346 32.500 -0.096 0.000 0.718 237 K HN 0.120 nan 8.250 nan 0.000 0.442 238 A N 2.229 124.878 122.820 -0.285 0.000 1.877 238 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 238 A C 2.074 179.576 177.584 -0.135 0.000 1.186 238 A CA 1.816 53.704 52.037 -0.249 0.000 0.620 238 A CB -0.454 18.254 19.000 -0.486 0.000 0.822 238 A HN 0.280 nan 8.150 nan 0.000 0.443 239 K N -0.410 119.955 120.400 -0.058 0.000 2.063 239 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 239 K C 1.491 177.953 176.600 -0.230 0.000 1.048 239 K CA 1.801 57.950 56.287 -0.230 0.000 0.928 239 K CB -0.313 32.166 32.500 -0.036 0.000 0.713 239 K HN 0.401 nan 8.250 nan 0.000 0.442 240 N N 0.997 119.605 118.700 -0.152 0.000 2.188 240 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 240 N C 1.710 177.152 175.510 -0.114 0.000 1.018 240 N CA 1.318 54.292 53.050 -0.126 0.000 0.858 240 N CB -0.433 38.001 38.487 -0.088 0.000 0.989 240 N HN 0.360 nan 8.380 nan 0.000 0.426 241 A N 0.926 123.675 122.820 -0.118 0.000 1.940 241 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 241 A C 2.275 179.790 177.584 -0.115 0.000 1.176 241 A CA 0.952 52.932 52.037 -0.096 0.000 0.631 241 A CB -0.588 18.364 19.000 -0.080 0.000 0.814 241 A HN 0.229 nan 8.150 nan 0.000 0.446 242 L N -1.023 120.091 121.223 -0.183 0.000 2.270 242 L HA 0.018 4.357 4.340 -0.001 0.000 0.210 242 L C 2.293 179.072 176.870 -0.152 0.000 1.104 242 L CA 0.355 55.075 54.840 -0.202 0.000 0.804 242 L CB -0.283 41.557 42.059 -0.365 0.000 0.937 242 L HN 0.339 nan 8.230 nan 0.000 0.450 243 L N -0.096 121.040 121.223 -0.144 0.000 2.275 243 L HA -0.130 4.209 4.340 -0.001 0.000 0.215 243 L C 2.397 179.243 176.870 -0.039 0.000 1.119 243 L CA 0.739 55.528 54.840 -0.085 0.000 0.790 243 L CB -0.224 41.779 42.059 -0.092 0.000 0.919 243 L HN 0.265 nan 8.230 nan 0.000 0.443 244 V N -3.082 116.804 119.914 -0.047 0.000 3.041 244 V HA -0.013 4.107 4.120 -0.001 0.000 0.260 244 V C 1.294 177.371 176.094 -0.028 0.000 1.105 244 V CA 0.126 62.409 62.300 -0.029 0.000 1.125 244 V CB -0.716 31.089 31.823 -0.029 0.000 0.730 244 V HN 0.098 nan 8.190 nan 0.000 0.479 245 L N 1.459 122.658 121.223 -0.040 0.000 2.467 245 L HA 0.257 4.597 4.340 -0.001 0.000 0.270 245 L C 0.346 177.201 176.870 -0.024 0.000 1.205 245 L CA -0.208 54.611 54.840 -0.035 0.000 0.828 245 L CB -0.136 41.895 42.059 -0.047 0.000 1.101 245 L HN 0.182 nan 8.230 nan 0.000 0.479 246 D N 0.931 121.320 120.400 -0.019 0.000 2.449 246 D HA -0.034 4.605 4.640 -0.001 0.000 0.236 246 D C 1.163 177.455 176.300 -0.014 0.000 1.149 246 D CA 0.022 54.014 54.000 -0.014 0.000 0.878 246 D CB 0.837 41.630 40.800 -0.012 0.000 1.198 246 D HN 0.255 nan 8.370 nan 0.000 0.446 247 K N 2.019 122.414 120.400 -0.008 0.000 2.089 247 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 247 K C 2.376 178.971 176.600 -0.008 0.000 1.048 247 K CA 2.158 58.441 56.287 -0.006 0.000 0.926 247 K CB -0.960 31.538 32.500 -0.003 0.000 0.714 247 K HN 0.633 nan 8.250 nan 0.000 0.448 248 K N 1.479 121.874 120.400 -0.008 0.000 2.063 248 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 248 K C 2.138 178.732 176.600 -0.009 0.000 1.048 248 K CA 2.089 58.372 56.287 -0.007 0.000 0.928 248 K CB -0.810 31.686 32.500 -0.007 0.000 0.713 248 K HN 0.730 nan 8.250 nan 0.000 0.442 249 E N 0.238 120.430 120.200 -0.012 0.000 2.077 249 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 249 E C 2.181 178.771 176.600 -0.017 0.000 0.989 249 E CA 1.262 57.653 56.400 -0.015 0.000 0.800 249 E CB -0.242 29.446 29.700 -0.020 0.000 0.746 249 E HN 0.475 nan 8.360 nan 0.000 0.452 250 L N 1.144 122.354 121.223 -0.022 0.000 2.141 250 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 250 L C 2.422 179.284 176.870 -0.013 0.000 1.094 250 L CA 0.761 55.585 54.840 -0.027 0.000 0.763 250 L CB -0.270 41.768 42.059 -0.034 0.000 0.908 250 L HN 0.114 nan 8.230 nan 0.000 0.437 251 E N 0.102 120.298 120.200 -0.007 0.000 2.051 251 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 251 E C 1.671 178.271 176.600 0.001 0.000 0.991 251 E CA 1.208 57.608 56.400 -0.001 0.000 0.799 251 E CB -0.179 29.520 29.700 -0.001 0.000 0.748 251 E HN 0.480 nan 8.360 nan 0.000 0.449 252 D N 0.539 120.939 120.400 -0.001 0.000 2.117 252 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 252 D C 2.070 178.373 176.300 0.005 0.000 0.987 252 D CA 0.949 54.950 54.000 0.001 0.000 0.829 252 D CB -0.207 40.592 40.800 -0.001 0.000 0.961 252 D HN 0.162 nan 8.370 nan 0.000 0.460 253 M N -0.051 119.551 119.600 0.004 0.000 2.108 253 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 253 M C 2.459 178.771 176.300 0.019 0.000 1.066 253 M CA 1.121 56.429 55.300 0.012 0.000 1.107 253 M CB -0.176 32.429 32.600 0.009 0.000 1.356 253 M HN -0.109 nan 8.290 nan 0.000 0.406 254 R N 1.461 121.969 120.500 0.014 0.000 2.096 254 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 254 R C 2.019 178.330 176.300 0.017 0.000 1.127 254 R CA 2.041 58.152 56.100 0.018 0.000 0.968 254 R CB -0.877 29.431 30.300 0.014 0.000 0.861 254 R HN 0.693 nan 8.270 nan 0.000 0.440 255 K N -0.637 119.771 120.400 0.013 0.000 2.228 255 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 255 K C 1.967 178.574 176.600 0.013 0.000 1.051 255 K CA 1.481 57.775 56.287 0.011 0.000 0.960 255 K CB -0.181 32.324 32.500 0.008 0.000 0.743 255 K HN 0.158 nan 8.250 nan 0.000 0.458 256 E N 0.789 120.997 120.200 0.014 0.000 2.338 256 E HA -0.075 4.275 4.350 -0.001 0.000 0.197 256 E C 1.162 177.774 176.600 0.019 0.000 1.007 256 E CA 1.363 57.772 56.400 0.016 0.000 0.849 256 E CB -0.181 29.529 29.700 0.017 0.000 0.774 256 E HN 0.622 nan 8.360 nan 0.000 0.506 257 G N -0.081 108.733 108.800 0.023 0.000 2.213 257 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.236 257 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.236 257 G C 0.089 175.012 174.900 0.038 0.000 0.991 257 G CA 0.409 45.525 45.100 0.027 0.000 0.629 257 G HN 0.472 nan 8.290 nan 0.000 0.517 258 K N -1.052 119.375 120.400 0.046 0.000 2.597 258 K HA 0.645 4.965 4.320 -0.001 0.000 0.282 258 K C -0.461 176.186 176.600 0.078 0.000 0.975 258 K CA -0.525 55.804 56.287 0.070 0.000 0.867 258 K CB 1.257 33.794 32.500 0.061 0.000 1.465 258 K HN 1.094 nan 8.250 nan 0.000 0.417 259 G N 1.142 110.018 108.800 0.127 0.000 2.495 259 G HA2 0.557 4.516 3.960 -0.001 0.000 0.318 259 G HA3 0.557 4.516 3.960 -0.001 0.000 0.318 259 G C -1.417 173.607 174.900 0.208 0.000 1.257 259 G CA -0.618 44.557 45.100 0.124 0.000 0.962 259 G HN 0.542 nan 8.290 nan 0.000 0.483 260 E N 0.551 120.843 120.200 0.154 0.000 2.248 260 E HA 0.497 4.847 4.350 -0.001 0.000 0.267 260 E C -1.176 175.523 176.600 0.166 0.000 0.877 260 E CA -0.808 55.702 56.400 0.182 0.000 0.759 260 E CB 3.103 32.868 29.700 0.108 0.000 1.182 260 E HN 0.228 nan 8.360 nan 0.000 0.418 261 V N 2.617 122.678 119.914 0.245 0.000 2.495 261 V HA 0.327 4.447 4.120 -0.001 0.000 0.298 261 V C -0.387 175.863 176.094 0.260 0.000 1.031 261 V CA -0.836 61.588 62.300 0.207 0.000 0.871 261 V CB 1.825 33.770 31.823 0.204 0.000 0.988 261 V HN 0.435 nan 8.190 nan 0.000 0.432 262 V N 3.681 123.693 119.914 0.163 0.000 2.409 262 V HA 0.266 4.385 4.120 -0.001 0.000 0.291 262 V C 0.228 176.404 176.094 0.137 0.000 1.020 262 V CA -0.622 61.762 62.300 0.140 0.000 0.848 262 V CB 1.634 33.496 31.823 0.064 0.000 0.990 262 V HN 1.063 nan 8.190 nan 0.000 0.430 263 C N 6.917 126.342 119.300 0.208 0.000 2.651 263 C HA 0.143 4.602 4.460 -0.001 0.000 0.410 263 C C 2.064 177.113 174.990 0.098 0.000 1.372 263 C CA -0.325 58.808 59.018 0.192 0.000 1.707 263 C CB -0.728 27.192 27.740 0.300 0.000 2.501 263 C HN 1.086 nan 8.230 nan 0.000 0.598 264 K N 3.508 123.868 120.400 -0.065 0.000 2.209 264 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 264 K C 1.191 177.712 176.600 -0.133 0.000 1.048 264 K CA 1.667 57.772 56.287 -0.305 0.000 0.940 264 K CB -0.147 31.869 32.500 -0.807 0.000 0.729 264 K HN 0.862 nan 8.250 nan 0.000 0.451 265 W N 1.055 122.409 121.300 0.091 0.000 2.523 265 W HA -0.026 4.634 4.660 -0.001 0.000 0.278 265 W C 2.109 178.872 176.519 0.406 0.000 1.236 265 W CA 0.464 57.992 57.345 0.304 0.000 1.306 265 W CB 0.087 29.677 29.460 0.216 0.000 1.101 265 W HN 0.438 nan 8.180 nan 0.000 0.577 266 C N -2.171 117.384 119.300 0.425 0.000 3.642 266 C HA 0.406 4.866 4.460 -0.001 0.000 0.305 266 C C 0.905 175.850 174.990 -0.075 0.000 1.492 266 C CA -0.187 58.945 59.018 0.190 0.000 1.809 266 C CB -0.955 26.953 27.740 0.281 0.000 2.639 266 C HN 0.433 nan 8.230 nan 0.000 0.672 267 N N 1.188 119.901 118.700 0.021 0.000 2.741 267 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 267 N C -0.394 175.095 175.510 -0.035 0.000 1.115 267 N CA 1.300 54.344 53.050 -0.010 0.000 0.724 267 N CB -1.752 36.679 38.487 -0.094 0.000 1.090 267 N HN 0.770 nan 8.380 nan 0.000 0.558 268 T N 0.943 115.491 114.554 -0.009 0.000 2.851 268 T HA 0.164 4.514 4.350 -0.001 0.000 0.298 268 T C 0.607 175.221 174.700 -0.143 0.000 0.977 268 T CA -0.296 61.730 62.100 -0.124 0.000 1.126 268 T CB 1.169 69.948 68.868 -0.148 0.000 0.916 268 T HN 0.218 nan 8.240 nan 0.000 0.529 269 R N 2.332 122.689 120.500 -0.238 0.000 2.407 269 R HA 0.396 4.736 4.340 -0.001 0.000 0.303 269 R C -1.496 174.598 176.300 -0.342 0.000 0.981 269 R CA -0.594 55.416 56.100 -0.150 0.000 0.905 269 R CB 0.639 30.890 30.300 -0.080 0.000 1.099 269 R HN 0.614 nan 8.270 nan 0.000 0.459 270 Y N 2.832 123.144 120.300 0.019 0.000 2.332 270 Y HA 0.317 4.866 4.550 -0.001 0.000 0.326 270 Y C -0.499 175.392 175.900 -0.016 0.000 0.978 270 Y CA -0.752 57.331 58.100 -0.028 0.000 1.205 270 Y CB 2.120 40.636 38.460 0.092 0.000 1.131 270 Y HN 0.180 nan 8.280 nan 0.000 0.462 271 V N 4.912 124.787 119.914 -0.065 0.000 2.435 271 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 271 V C -0.698 175.266 176.094 -0.217 0.000 1.030 271 V CA -0.934 61.352 62.300 -0.024 0.000 0.881 271 V CB 1.072 32.872 31.823 -0.039 0.000 0.983 271 V HN 0.475 nan 8.190 nan 0.000 0.445 272 F N 2.399 122.373 119.950 0.041 0.000 2.495 272 F HA 0.558 5.085 4.527 -0.001 0.000 0.327 272 F C 0.786 176.596 175.800 0.017 0.000 1.103 272 F CA -0.435 57.582 58.000 0.028 0.000 0.949 272 F CB 2.165 41.177 39.000 0.021 0.000 1.142 272 F HN 0.565 nan 8.300 nan 0.000 0.457 273 S N 1.210 117.006 115.700 0.159 0.000 2.624 273 S HA 0.194 4.664 4.470 -0.001 0.000 0.263 273 S C 1.063 175.725 174.600 0.102 0.000 1.287 273 S CA -0.525 57.733 58.200 0.096 0.000 0.990 273 S CB 1.037 64.270 63.200 0.055 0.000 0.950 273 S HN 0.796 nan 8.310 nan 0.000 0.561 274 E N 0.560 120.799 120.200 0.065 0.000 2.097 274 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 274 E C 2.019 178.650 176.600 0.052 0.000 1.000 274 E CA 1.706 58.137 56.400 0.052 0.000 0.804 274 E CB -0.119 29.603 29.700 0.036 0.000 0.740 274 E HN 0.736 nan 8.360 nan 0.000 0.454 275 E N 0.297 120.528 120.200 0.052 0.000 2.051 275 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 275 E C 2.050 178.687 176.600 0.063 0.000 0.991 275 E CA 0.938 57.367 56.400 0.049 0.000 0.799 275 E CB -0.068 29.658 29.700 0.042 0.000 0.748 275 E HN 0.325 nan 8.360 nan 0.000 0.449 276 E N 0.585 120.841 120.200 0.093 0.000 2.118 276 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 276 E C 2.209 178.860 176.600 0.085 0.000 0.992 276 E CA 0.724 57.202 56.400 0.130 0.000 0.804 276 E CB -0.030 29.828 29.700 0.264 0.000 0.741 276 E HN 0.206 nan 8.360 nan 0.000 0.458 277 L N 0.620 121.885 121.223 0.070 0.000 2.072 277 L HA -0.158 4.181 4.340 -0.001 0.000 0.205 277 L C 2.301 179.181 176.870 0.017 0.000 1.079 277 L CA 1.086 55.935 54.840 0.016 0.000 0.752 277 L CB -0.268 41.805 42.059 0.023 0.000 0.906 277 L HN 0.076 nan 8.230 nan 0.000 0.436 278 E N 0.140 120.359 120.200 0.032 0.000 2.097 278 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 278 E C 2.101 178.726 176.600 0.042 0.000 1.000 278 E CA 1.546 57.965 56.400 0.032 0.000 0.804 278 E CB -0.039 29.681 29.700 0.033 0.000 0.740 278 E HN 0.471 nan 8.360 nan 0.000 0.454 279 E N 0.366 120.594 120.200 0.046 0.000 2.058 279 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 279 E C 2.131 178.772 176.600 0.070 0.000 0.997 279 E CA 0.906 57.341 56.400 0.058 0.000 0.801 279 E CB -0.021 29.708 29.700 0.048 0.000 0.746 279 E HN 0.229 nan 8.360 nan 0.000 0.450 280 L N 0.377 121.613 121.223 0.022 0.000 2.093 280 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 280 L C 2.378 179.296 176.870 0.080 0.000 1.085 280 L CA 0.663 55.507 54.840 0.006 0.000 0.755 280 L CB -0.311 41.693 42.059 -0.092 0.000 0.904 280 L HN 0.177 nan 8.230 nan 0.000 0.435 281 L N -0.141 121.112 121.223 0.050 0.000 2.027 281 L HA -0.221 4.118 4.340 -0.001 0.000 0.206 281 L C 2.720 179.630 176.870 0.067 0.000 1.074 281 L CA 1.356 56.224 54.840 0.047 0.000 0.745 281 L CB -0.422 41.652 42.059 0.025 0.000 0.898 281 L HN 0.193 nan 8.230 nan 0.000 0.433 282 K N -0.344 120.100 120.400 0.074 0.000 2.113 282 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 282 K C 2.139 178.794 176.600 0.090 0.000 1.047 282 K CA 1.712 58.040 56.287 0.068 0.000 0.928 282 K CB -0.193 32.350 32.500 0.070 0.000 0.716 282 K HN 0.091 nan 8.250 nan 0.000 0.446 283 F N 1.700 121.643 119.950 -0.013 0.000 2.146 283 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 283 F C 1.999 177.789 175.800 -0.018 0.000 1.096 283 F CA 1.403 59.394 58.000 -0.015 0.000 1.275 283 F CB 0.088 39.078 39.000 -0.018 0.000 1.008 283 F HN -0.096 nan 8.300 nan 0.000 0.480 284 K N 0.080 120.577 120.400 0.163 0.000 2.113 284 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 284 K C 2.048 178.632 176.600 -0.026 0.000 1.047 284 K CA 1.605 57.931 56.287 0.063 0.000 0.928 284 K CB -0.739 31.797 32.500 0.061 0.000 0.716 284 K HN 0.255 nan 8.250 nan 0.000 0.446 285 V N 1.384 121.279 119.914 -0.032 0.000 2.346 285 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 285 V C 1.644 177.684 176.094 -0.090 0.000 1.037 285 V CA 1.681 63.952 62.300 -0.047 0.000 1.029 285 V CB -0.395 31.413 31.823 -0.026 0.000 0.663 285 V HN 0.162 nan 8.190 nan 0.000 0.454 286 D N 0.059 120.380 120.400 -0.132 0.000 2.178 286 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 286 D C 0.975 177.118 176.300 -0.261 0.000 0.980 286 D CA 1.149 55.038 54.000 -0.184 0.000 0.842 286 D CB -0.187 40.491 40.800 -0.204 0.000 0.948 286 D HN 0.597 nan 8.370 nan 0.000 0.472 287 D N 0.000 120.184 120.400 -0.360 0.000 6.856 287 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.811 54.000 -0.315 0.000 0.868 287 D CB 0.000 40.547 40.800 -0.422 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683