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 3kyo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHSMRYFSAA VSRPGRGEPR FIAMGYVDDT QFVRFDSDSA SPRMEPRAPW DATA SEQUENCE VEQEGPEYWE EETRNTKAHA QTDRMNLQTL RGYYNQSEAS SHTLQWMIGc DATA SEQUENCE DLGSDGRLIR GYERYAYDGK DYLALNEDLR SWTAADTAAQ ISKRKCEAAN DATA SEQUENCE VAEQRRAYLE GTcVEWLHRY LENGKEMLQR ADPPKTHVTH HPVFDYEATL DATA SEQUENCE RcWALGFYPA EIILTWQRDG EDQTQDVELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPLM LRW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.452 174.600 -0.246 0.000 1.055 2 S CA 0.000 58.055 58.200 -0.242 0.000 1.107 2 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 3 H N 2.291 121.345 119.070 -0.026 0.000 2.551 3 H HA 0.776 5.332 4.556 -0.000 0.000 0.358 3 H C 0.675 175.994 175.328 -0.014 0.000 1.151 3 H CA 0.472 56.505 56.048 -0.024 0.000 1.374 3 H CB 1.798 31.529 29.762 -0.051 0.000 1.473 3 H HN 0.846 nan 8.280 nan 0.000 0.574 4 S N 2.035 117.827 115.700 0.153 0.000 2.588 4 S HA 0.571 5.041 4.470 -0.000 0.000 0.275 4 S C -0.633 174.041 174.600 0.124 0.000 1.130 4 S CA -1.058 57.206 58.200 0.107 0.000 0.855 4 S CB 2.630 65.876 63.200 0.075 0.000 1.116 4 S HN 0.595 nan 8.310 nan 0.000 0.472 5 M N 2.094 121.762 119.600 0.114 0.000 2.395 5 M HA 0.638 5.118 4.480 -0.000 0.000 0.307 5 M C -1.424 174.922 176.300 0.078 0.000 1.091 5 M CA -0.378 55.010 55.300 0.146 0.000 0.919 5 M CB 1.558 34.276 32.600 0.198 0.000 1.662 5 M HN 0.804 nan 8.290 nan 0.000 0.440 6 R N 3.406 123.915 120.500 0.015 0.000 2.698 6 R HA 0.481 4.821 4.340 -0.000 0.000 0.275 6 R C -2.095 173.985 176.300 -0.368 0.000 1.001 6 R CA -0.627 55.334 56.100 -0.232 0.000 0.896 6 R CB 2.157 32.230 30.300 -0.379 0.000 1.218 6 R HN 0.734 nan 8.270 nan 0.000 0.462 7 Y N 0.972 121.042 120.300 -0.383 0.000 2.485 7 Y HA 0.571 5.120 4.550 -0.000 0.000 0.345 7 Y C -0.328 175.179 175.900 -0.656 0.000 0.998 7 Y CA -0.600 57.368 58.100 -0.221 0.000 1.059 7 Y CB 1.871 40.395 38.460 0.106 0.000 1.234 7 Y HN 0.387 nan 8.280 nan 0.000 0.461 8 F N 0.513 120.638 119.950 0.292 0.000 2.613 8 F HA 0.712 5.238 4.527 -0.000 0.000 0.314 8 F C -0.381 175.633 175.800 0.356 0.000 1.075 8 F CA -0.846 57.271 58.000 0.194 0.000 0.945 8 F CB 2.440 41.507 39.000 0.112 0.000 1.310 8 F HN 0.362 nan 8.300 nan 0.000 0.467 9 S N 0.884 116.908 115.700 0.540 0.000 2.556 9 S HA 0.946 5.416 4.470 -0.000 0.000 0.271 9 S C -1.535 173.102 174.600 0.063 0.000 1.135 9 S CA -0.764 57.516 58.200 0.133 0.000 0.858 9 S CB 1.837 64.994 63.200 -0.073 0.000 1.114 9 S HN 1.179 nan 8.310 nan 0.000 0.468 10 A N 0.863 123.573 122.820 -0.183 0.000 2.393 10 A HA 0.938 5.258 4.320 -0.000 0.000 0.306 10 A C -0.358 177.161 177.584 -0.109 0.000 1.050 10 A CA -0.521 51.477 52.037 -0.065 0.000 0.724 10 A CB 1.360 20.350 19.000 -0.016 0.000 1.248 10 A HN 1.903 nan 8.150 nan 0.000 0.424 11 A N 1.689 124.563 122.820 0.089 0.000 2.318 11 A HA 0.683 5.003 4.320 -0.000 0.000 0.317 11 A C -0.948 176.720 177.584 0.139 0.000 1.159 11 A CA -0.453 51.698 52.037 0.191 0.000 0.799 11 A CB 0.992 20.171 19.000 0.299 0.000 1.194 11 A HN 1.259 nan 8.150 nan 0.000 0.479 12 V N 3.153 123.134 119.914 0.112 0.000 2.409 12 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 12 V C 0.505 176.644 176.094 0.075 0.000 1.017 12 V CA -0.463 61.884 62.300 0.078 0.000 0.841 12 V CB 1.364 33.211 31.823 0.039 0.000 1.003 12 V HN 1.060 nan 8.190 nan 0.000 0.426 13 S N 5.059 120.809 115.700 0.083 0.000 2.585 13 S HA 0.610 5.079 4.470 -0.000 0.000 0.273 13 S C 0.075 174.696 174.600 0.034 0.000 1.339 13 S CA -0.747 57.497 58.200 0.073 0.000 1.028 13 S CB 0.688 63.953 63.200 0.109 0.000 0.906 13 S HN 0.888 nan 8.310 nan 0.000 0.528 14 R N -0.251 120.267 120.500 0.030 0.000 2.734 14 R HA 0.375 4.715 4.340 -0.000 0.000 0.268 14 R C -3.444 172.864 176.300 0.013 0.000 1.785 14 R CA -1.710 54.397 56.100 0.011 0.000 1.461 14 R CB 0.067 30.373 30.300 0.009 0.000 1.308 14 R HN 0.329 nan 8.270 nan 0.000 0.586 15 P HA -0.015 nan 4.420 nan 0.000 0.261 15 P C 0.996 178.301 177.300 0.009 0.000 1.183 15 P CA 1.803 64.913 63.100 0.016 0.000 0.761 15 P CB 0.882 32.591 31.700 0.015 0.000 0.785 16 G N 3.697 112.504 108.800 0.011 0.000 2.320 16 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 16 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 16 G C 0.725 175.628 174.900 0.006 0.000 1.033 16 G CA -0.212 44.892 45.100 0.007 0.000 0.620 16 G HN 0.557 nan 8.290 nan 0.000 0.517 17 R N 1.069 121.573 120.500 0.007 0.000 2.893 17 R HA 0.501 4.840 4.340 -0.000 0.000 0.317 17 R C 1.293 177.599 176.300 0.010 0.000 1.239 17 R CA 0.557 56.661 56.100 0.006 0.000 1.128 17 R CB 0.090 30.392 30.300 0.004 0.000 1.377 17 R HN 1.457 nan 8.270 nan 0.000 0.583 18 G N 1.182 109.988 108.800 0.011 0.000 2.632 18 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.224 18 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.224 18 G C -0.549 174.362 174.900 0.019 0.000 1.341 18 G CA -0.797 44.311 45.100 0.013 0.000 0.880 18 G HN 0.366 nan 8.290 nan 0.000 0.566 19 E N 1.271 121.483 120.200 0.020 0.000 2.438 19 E HA 0.269 4.619 4.350 -0.000 0.000 0.261 19 E C -1.990 174.636 176.600 0.043 0.000 1.103 19 E CA -0.634 55.782 56.400 0.027 0.000 0.959 19 E CB 0.281 29.996 29.700 0.026 0.000 0.958 19 E HN 0.246 nan 8.360 nan 0.000 0.447 20 P HA 0.025 nan 4.420 nan 0.000 0.271 20 P C -0.574 176.793 177.300 0.111 0.000 1.216 20 P CA 0.061 63.208 63.100 0.078 0.000 0.771 20 P CB 0.497 32.252 31.700 0.091 0.000 0.864 21 R N 2.935 123.498 120.500 0.104 0.000 2.697 21 R HA 0.167 4.507 4.340 -0.000 0.000 0.265 21 R C -1.058 175.375 176.300 0.221 0.000 1.009 21 R CA 0.362 56.539 56.100 0.127 0.000 1.099 21 R CB -0.045 30.300 30.300 0.075 0.000 0.965 21 R HN 0.392 nan 8.270 nan 0.000 0.428 22 F N 6.300 126.300 119.950 0.083 0.000 2.557 22 F HA 0.411 4.938 4.527 -0.000 0.000 0.316 22 F C -0.895 175.015 175.800 0.184 0.000 1.141 22 F CA -0.952 57.108 58.000 0.100 0.000 0.922 22 F CB 1.116 40.163 39.000 0.079 0.000 1.194 22 F HN 0.439 nan 8.300 nan 0.000 0.443 23 I N 3.135 123.464 120.570 -0.401 0.000 2.646 23 I HA 1.003 5.173 4.170 -0.000 0.000 0.299 23 I C -1.317 174.502 176.117 -0.496 0.000 1.036 23 I CA -0.911 60.261 61.300 -0.215 0.000 1.074 23 I CB 1.971 39.924 38.000 -0.079 0.000 1.258 23 I HN 0.733 nan 8.210 nan 0.000 0.430 24 A N 7.598 130.366 122.820 -0.087 0.000 2.520 24 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 24 A C -0.674 177.031 177.584 0.202 0.000 1.051 24 A CA -0.603 51.452 52.037 0.029 0.000 0.690 24 A CB 2.127 21.161 19.000 0.057 0.000 1.281 24 A HN 0.887 nan 8.150 nan 0.000 0.402 25 M N 0.966 120.746 119.600 0.301 0.000 2.578 25 M HA 0.807 5.287 4.480 -0.000 0.000 0.276 25 M C -0.491 176.000 176.300 0.317 0.000 1.245 25 M CA -0.309 55.139 55.300 0.245 0.000 0.871 25 M CB 1.004 33.735 32.600 0.218 0.000 1.722 25 M HN 1.310 nan 8.290 nan 0.000 0.473 26 G N 1.040 109.772 108.800 -0.114 0.000 2.591 26 G HA2 0.738 4.698 3.960 -0.000 0.000 0.306 26 G HA3 0.738 4.698 3.960 -0.000 0.000 0.306 26 G C -2.509 172.154 174.900 -0.396 0.000 1.334 26 G CA -0.351 44.479 45.100 -0.450 0.000 0.981 26 G HN 0.625 nan 8.290 nan 0.000 0.491 27 Y N 0.191 120.596 120.300 0.175 0.000 2.477 27 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 27 Y C -0.153 176.039 175.900 0.487 0.000 0.981 27 Y CA -0.829 57.535 58.100 0.440 0.000 1.033 27 Y CB 2.930 41.611 38.460 0.368 0.000 1.245 27 Y HN 0.356 nan 8.280 nan 0.000 0.455 28 V N 4.812 125.079 119.914 0.588 0.000 2.311 28 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 28 V C -0.329 175.970 176.094 0.340 0.000 1.022 28 V CA -0.710 61.783 62.300 0.323 0.000 0.830 28 V CB 0.258 32.133 31.823 0.088 0.000 1.012 28 V HN 0.962 nan 8.190 nan 0.000 0.452 29 D N 3.250 123.825 120.400 0.291 0.000 3.245 29 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 29 D C 0.558 177.064 176.300 0.344 0.000 1.370 29 D CA 1.411 55.565 54.000 0.257 0.000 1.087 29 D CB -0.170 40.797 40.800 0.278 0.000 0.612 29 D HN 0.625 nan 8.370 nan 0.000 0.704 30 D N 0.514 121.114 120.400 0.334 0.000 2.324 30 D HA 0.034 4.674 4.640 -0.000 0.000 0.235 30 D C -0.008 176.682 176.300 0.650 0.000 1.095 30 D CA 0.682 54.920 54.000 0.397 0.000 0.871 30 D CB -0.106 40.836 40.800 0.237 0.000 0.906 30 D HN 0.069 nan 8.370 nan 0.000 0.522 31 T N 1.216 116.158 114.554 0.646 0.000 2.770 31 T HA 0.122 4.472 4.350 -0.000 0.000 0.297 31 T C 0.158 175.092 174.700 0.390 0.000 0.997 31 T CA -0.487 61.933 62.100 0.534 0.000 0.949 31 T CB 2.089 71.269 68.868 0.521 0.000 0.941 31 T HN -0.005 nan 8.240 nan 0.000 0.457 32 Q N 2.569 122.398 119.800 0.048 0.000 2.337 32 Q HA 0.227 4.567 4.340 -0.000 0.000 0.270 32 Q C -0.022 175.890 176.000 -0.148 0.000 1.002 32 Q CA 0.053 55.526 55.803 -0.549 0.000 0.888 32 Q CB 0.310 28.668 28.738 -0.633 0.000 1.222 32 Q HN 0.836 nan 8.270 nan 0.000 0.400 33 F N 2.372 122.127 119.950 -0.324 0.000 2.834 33 F HA 0.321 4.848 4.527 -0.000 0.000 0.332 33 F C -0.595 175.097 175.800 -0.180 0.000 1.056 33 F CA -0.391 57.396 58.000 -0.354 0.000 1.178 33 F CB 0.431 39.105 39.000 -0.542 0.000 1.037 33 F HN 0.191 nan 8.300 nan 0.000 0.580 34 V N -0.251 119.285 119.914 -0.630 0.000 3.147 34 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 34 V C -1.147 174.860 176.094 -0.145 0.000 1.209 34 V CA -1.248 60.913 62.300 -0.232 0.000 1.023 34 V CB 1.888 33.642 31.823 -0.115 0.000 1.059 34 V HN 0.432 nan 8.190 nan 0.000 0.435 35 R N 2.055 122.568 120.500 0.022 0.000 2.522 35 R HA 0.658 4.998 4.340 -0.000 0.000 0.273 35 R C -2.496 173.899 176.300 0.157 0.000 1.133 35 R CA -0.404 55.735 56.100 0.065 0.000 0.969 35 R CB 1.881 32.175 30.300 -0.010 0.000 1.235 35 R HN 0.960 nan 8.270 nan 0.000 0.433 36 F N 3.559 123.535 119.950 0.043 0.000 2.495 36 F HA 0.581 5.108 4.527 -0.000 0.000 0.327 36 F C -1.248 174.575 175.800 0.038 0.000 1.103 36 F CA -0.594 57.443 58.000 0.063 0.000 0.949 36 F CB 1.854 40.923 39.000 0.115 0.000 1.142 36 F HN 0.513 nan 8.300 nan 0.000 0.457 37 D N 2.845 122.989 120.400 -0.427 0.000 2.736 37 D HA 0.127 4.767 4.640 -0.000 0.000 0.243 37 D C 0.520 176.572 176.300 -0.412 0.000 1.304 37 D CA 0.053 53.916 54.000 -0.228 0.000 0.934 37 D CB 2.096 42.825 40.800 -0.117 0.000 1.382 37 D HN 0.578 nan 8.370 nan 0.000 0.571 38 S N 2.561 118.181 115.700 -0.133 0.000 2.440 38 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 38 S C 1.007 175.574 174.600 -0.055 0.000 1.010 38 S CA 1.021 59.202 58.200 -0.032 0.000 0.972 38 S CB 0.053 63.391 63.200 0.230 0.000 0.774 38 S HN 0.383 nan 8.310 nan 0.000 0.501 39 D N 1.640 122.009 120.400 -0.052 0.000 2.347 39 D HA 0.194 4.833 4.640 -0.000 0.000 0.215 39 D C 0.441 176.697 176.300 -0.074 0.000 0.976 39 D CA 0.231 54.204 54.000 -0.046 0.000 0.884 39 D CB -0.162 40.622 40.800 -0.027 0.000 0.915 39 D HN 0.380 nan 8.370 nan 0.000 0.526 40 S N 0.066 115.692 115.700 -0.124 0.000 2.566 40 S HA 0.192 4.661 4.470 -0.000 0.000 0.280 40 S C 1.541 176.084 174.600 -0.095 0.000 1.343 40 S CA 0.025 58.152 58.200 -0.122 0.000 1.036 40 S CB 1.483 64.574 63.200 -0.181 0.000 0.866 40 S HN 0.243 nan 8.310 nan 0.000 0.526 41 A N 2.025 124.801 122.820 -0.073 0.000 1.908 41 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 41 A C 1.434 178.984 177.584 -0.057 0.000 1.181 41 A CA 1.631 53.635 52.037 -0.055 0.000 0.627 41 A CB -0.203 18.770 19.000 -0.045 0.000 0.818 41 A HN 0.637 nan 8.150 nan 0.000 0.445 42 S N 0.237 115.894 115.700 -0.072 0.000 2.259 42 S HA 0.492 4.962 4.470 -0.000 0.000 0.181 42 S C -3.055 171.485 174.600 -0.099 0.000 1.589 42 S CA -1.577 56.586 58.200 -0.062 0.000 1.234 42 S CB 0.252 63.427 63.200 -0.041 0.000 1.119 42 S HN 0.054 nan 8.310 nan 0.000 0.458 43 P HA 0.111 nan 4.420 nan 0.000 0.258 43 P C -0.480 176.724 177.300 -0.160 0.000 1.172 43 P CA 0.478 63.376 63.100 -0.336 0.000 0.762 43 P CB 0.126 31.627 31.700 -0.332 0.000 0.764 44 R N 1.948 122.349 120.500 -0.166 0.000 2.716 44 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 44 R C -1.088 175.358 176.300 0.243 0.000 1.028 44 R CA -1.308 54.880 56.100 0.147 0.000 0.883 44 R CB 0.629 30.989 30.300 0.100 0.000 1.250 44 R HN 0.135 nan 8.270 nan 0.000 0.465 45 M N 2.028 121.877 119.600 0.414 0.000 2.184 45 M HA 0.205 4.685 4.480 -0.000 0.000 0.351 45 M C -0.994 175.504 176.300 0.330 0.000 1.395 45 M CA 0.854 56.404 55.300 0.416 0.000 1.117 45 M CB 0.473 33.321 32.600 0.413 0.000 1.708 45 M HN 0.572 nan 8.290 nan 0.000 0.468 46 E N 6.406 126.711 120.200 0.176 0.000 2.277 46 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 46 E C -2.590 173.994 176.600 -0.027 0.000 0.901 46 E CA -2.214 54.148 56.400 -0.064 0.000 0.782 46 E CB 1.149 30.784 29.700 -0.108 0.000 1.228 46 E HN 0.452 nan 8.360 nan 0.000 0.424 47 P HA 0.128 nan 4.420 nan 0.000 0.275 47 P C -0.215 177.024 177.300 -0.101 0.000 1.228 47 P CA -0.270 62.794 63.100 -0.060 0.000 0.786 47 P CB 1.053 32.639 31.700 -0.190 0.000 0.927 48 R N 0.490 120.923 120.500 -0.112 0.000 2.531 48 R HA 0.452 4.792 4.340 -0.000 0.000 0.316 48 R C 0.148 176.333 176.300 -0.191 0.000 0.955 48 R CA -0.143 55.870 56.100 -0.144 0.000 1.120 48 R CB 0.866 31.076 30.300 -0.150 0.000 1.361 48 R HN 0.564 nan 8.270 nan 0.000 0.534 49 A N 0.936 123.566 122.820 -0.317 0.000 2.435 49 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 49 A C -2.223 175.044 177.584 -0.529 0.000 1.064 49 A CA -1.324 50.409 52.037 -0.507 0.000 0.727 49 A CB 1.884 20.308 19.000 -0.959 0.000 1.284 49 A HN -0.203 nan 8.150 nan 0.000 0.415 50 P HA -0.124 nan 4.420 nan 0.000 0.217 50 P C 1.267 178.519 177.300 -0.080 0.000 1.150 50 P CA 1.431 64.444 63.100 -0.144 0.000 0.832 50 P CB -0.062 31.630 31.700 -0.013 0.000 0.787 51 W N -1.379 119.954 121.300 0.054 0.000 2.699 51 W HA 0.140 4.800 4.660 -0.000 0.000 0.249 51 W C 1.086 177.656 176.519 0.084 0.000 1.280 51 W CA 0.086 57.462 57.345 0.052 0.000 1.345 51 W CB -1.302 28.172 29.460 0.023 0.000 1.128 51 W HN -0.182 nan 8.180 nan 0.000 0.642 52 V N 1.396 121.271 119.914 -0.065 0.000 3.471 52 V HA -0.060 4.060 4.120 -0.000 0.000 0.258 52 V C 1.942 178.208 176.094 0.287 0.000 1.192 52 V CA 1.179 63.548 62.300 0.114 0.000 1.116 52 V CB 0.023 31.861 31.823 0.025 0.000 0.792 52 V HN -0.029 nan 8.190 nan 0.000 0.459 53 E N 0.396 120.701 120.200 0.175 0.000 2.265 53 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 53 E C 2.023 178.761 176.600 0.231 0.000 0.996 53 E CA 1.407 57.914 56.400 0.178 0.000 0.832 53 E CB -0.016 29.701 29.700 0.027 0.000 0.756 53 E HN 0.852 nan 8.360 nan 0.000 0.491 54 Q N 0.864 120.783 119.800 0.200 0.000 2.378 54 Q HA -0.016 4.323 4.340 -0.000 0.000 0.205 54 Q C 0.205 176.313 176.000 0.181 0.000 0.954 54 Q CA 0.438 56.343 55.803 0.170 0.000 0.901 54 Q CB 0.053 28.871 28.738 0.134 0.000 0.981 54 Q HN 0.059 nan 8.270 nan 0.000 0.483 55 E N 1.741 122.046 120.200 0.175 0.000 2.415 55 E HA 0.157 4.507 4.350 -0.000 0.000 0.262 55 E C 0.247 177.000 176.600 0.255 0.000 1.038 55 E CA 0.585 56.996 56.400 0.018 0.000 0.921 55 E CB 0.587 29.888 29.700 -0.665 0.000 0.950 55 E HN 0.363 nan 8.360 nan 0.000 0.438 56 G N 1.840 110.759 108.800 0.198 0.000 2.580 56 G HA2 0.218 4.178 3.960 -0.000 0.000 0.278 56 G HA3 0.218 4.178 3.960 -0.000 0.000 0.278 56 G C -1.659 173.477 174.900 0.393 0.000 1.212 56 G CA -1.046 44.219 45.100 0.276 0.000 0.939 56 G HN 0.260 nan 8.290 nan 0.000 0.513 57 P HA -0.097 nan 4.420 nan 0.000 0.216 57 P C 1.425 178.904 177.300 0.298 0.000 1.150 57 P CA 1.282 64.591 63.100 0.349 0.000 0.843 57 P CB 0.242 32.069 31.700 0.212 0.000 0.787 58 E N -1.997 118.335 120.200 0.219 0.000 2.153 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 58 E C 1.960 178.646 176.600 0.143 0.000 0.988 58 E CA 0.774 57.271 56.400 0.162 0.000 0.811 58 E CB -0.562 29.218 29.700 0.134 0.000 0.746 58 E HN 0.342 nan 8.360 nan 0.000 0.466 59 Y N -0.264 120.029 120.300 -0.013 0.000 2.133 59 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 59 Y C 1.622 177.372 175.900 -0.250 0.000 1.134 59 Y CA 1.671 59.652 58.100 -0.199 0.000 1.133 59 Y CB -0.322 37.929 38.460 -0.349 0.000 0.987 59 Y HN 0.042 nan 8.280 nan 0.000 0.502 60 W N 0.949 122.432 121.300 0.305 0.000 2.381 60 W HA -0.099 4.560 4.660 -0.000 0.000 0.301 60 W C 2.311 178.866 176.519 0.061 0.000 1.205 60 W CA 1.461 58.912 57.345 0.177 0.000 1.285 60 W CB -0.417 29.168 29.460 0.209 0.000 1.133 60 W HN 0.087 nan 8.180 nan 0.000 0.521 61 E N 0.206 120.555 120.200 0.248 0.000 2.051 61 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 61 E C 1.894 178.521 176.600 0.046 0.000 0.991 61 E CA 1.643 58.127 56.400 0.139 0.000 0.799 61 E CB -0.217 29.550 29.700 0.113 0.000 0.748 61 E HN 0.137 nan 8.360 nan 0.000 0.449 62 E N 0.959 121.143 120.200 -0.026 0.000 2.072 62 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 62 E C 1.791 178.289 176.600 -0.169 0.000 0.982 62 E CA 1.072 57.410 56.400 -0.103 0.000 0.803 62 E CB 0.057 29.677 29.700 -0.134 0.000 0.755 62 E HN 0.116 nan 8.360 nan 0.000 0.453 63 E N -0.104 119.940 120.200 -0.259 0.000 2.110 63 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 63 E C 2.115 178.668 176.600 -0.078 0.000 0.988 63 E CA 1.613 57.859 56.400 -0.256 0.000 0.804 63 E CB -0.642 28.821 29.700 -0.395 0.000 0.745 63 E HN 0.313 nan 8.360 nan 0.000 0.458 64 T N 1.255 115.834 114.554 0.041 0.000 2.674 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 64 T C 1.936 176.649 174.700 0.021 0.000 1.039 64 T CA 1.396 63.565 62.100 0.116 0.000 1.150 64 T CB -0.141 68.846 68.868 0.197 0.000 0.864 64 T HN 0.158 nan 8.240 nan 0.000 0.427 65 R N 1.157 121.653 120.500 -0.006 0.000 2.096 65 R HA -0.180 4.159 4.340 -0.000 0.000 0.240 65 R C 2.340 178.579 176.300 -0.101 0.000 1.139 65 R CA 2.215 58.291 56.100 -0.040 0.000 0.952 65 R CB -0.514 29.764 30.300 -0.035 0.000 0.854 65 R HN 0.495 nan 8.270 nan 0.000 0.436 66 N N -1.149 117.471 118.700 -0.133 0.000 2.120 66 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 66 N C 1.288 176.674 175.510 -0.207 0.000 1.024 66 N CA 2.192 55.134 53.050 -0.180 0.000 0.852 66 N CB -0.022 38.338 38.487 -0.211 0.000 1.003 66 N HN 0.141 nan 8.380 nan 0.000 0.424 67 T N 0.061 114.473 114.554 -0.237 0.000 2.904 67 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 67 T C 1.568 175.949 174.700 -0.530 0.000 1.059 67 T CA 0.714 62.596 62.100 -0.364 0.000 1.137 67 T CB -0.059 68.489 68.868 -0.533 0.000 0.879 67 T HN 0.267 nan 8.240 nan 0.000 0.467 68 K N 1.352 121.530 120.400 -0.369 0.000 2.057 68 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 68 K C 2.704 179.155 176.600 -0.249 0.000 1.049 68 K CA 1.205 57.349 56.287 -0.238 0.000 0.931 68 K CB -0.294 32.181 32.500 -0.040 0.000 0.714 68 K HN 0.274 nan 8.250 nan 0.000 0.440 69 A N 1.062 123.758 122.820 -0.206 0.000 1.865 69 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 69 A C 1.960 179.407 177.584 -0.229 0.000 1.191 69 A CA 1.801 53.724 52.037 -0.189 0.000 0.623 69 A CB -1.063 17.839 19.000 -0.163 0.000 0.826 69 A HN 0.467 nan 8.150 nan 0.000 0.444 70 H N -0.539 118.285 119.070 -0.410 0.000 2.321 70 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 70 H C 2.317 177.184 175.328 -0.769 0.000 1.102 70 H CA 1.398 57.146 56.048 -0.500 0.000 1.266 70 H CB -0.047 29.451 29.762 -0.442 0.000 1.363 70 H HN 0.483 nan 8.280 nan 0.000 0.492 71 A N 0.683 122.868 122.820 -1.059 0.000 1.883 71 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 71 A C 2.346 179.576 177.584 -0.591 0.000 1.186 71 A CA 1.683 52.879 52.037 -1.402 0.000 0.624 71 A CB -0.427 18.016 19.000 -0.928 0.000 0.822 71 A HN 0.502 nan 8.150 nan 0.000 0.444 72 Q N -0.586 118.997 119.800 -0.361 0.000 2.079 72 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 72 Q C 2.254 178.150 176.000 -0.173 0.000 0.974 72 Q CA 2.005 57.685 55.803 -0.206 0.000 0.840 72 Q CB -1.079 27.570 28.738 -0.149 0.000 0.898 72 Q HN 0.684 nan 8.270 nan 0.000 0.430 73 T N 1.736 116.183 114.554 -0.177 0.000 2.720 73 T HA -0.138 4.211 4.350 -0.000 0.000 0.268 73 T C 1.215 175.858 174.700 -0.096 0.000 1.037 73 T CA 1.600 63.625 62.100 -0.124 0.000 1.144 73 T CB -0.205 68.591 68.868 -0.118 0.000 0.864 73 T HN 0.187 nan 8.240 nan 0.000 0.444 74 D N 0.444 120.783 120.400 -0.102 0.000 2.224 74 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 74 D C 2.363 178.654 176.300 -0.015 0.000 0.965 74 D CA 0.571 54.561 54.000 -0.017 0.000 0.852 74 D CB -0.110 40.739 40.800 0.082 0.000 0.947 74 D HN 0.319 nan 8.370 nan 0.000 0.494 75 R N -0.280 120.186 120.500 -0.056 0.000 2.075 75 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 75 R C 2.098 178.368 176.300 -0.049 0.000 1.126 75 R CA 0.750 56.831 56.100 -0.031 0.000 0.963 75 R CB -0.076 30.194 30.300 -0.050 0.000 0.858 75 R HN 0.160 nan 8.270 nan 0.000 0.435 76 M N 0.813 120.369 119.600 -0.074 0.000 2.175 76 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 76 M C 1.542 177.772 176.300 -0.118 0.000 1.063 76 M CA 1.405 56.651 55.300 -0.090 0.000 1.119 76 M CB -0.994 31.550 32.600 -0.093 0.000 1.377 76 M HN 0.086 nan 8.290 nan 0.000 0.415 77 N N 0.751 119.383 118.700 -0.113 0.000 2.166 77 N HA -0.060 4.679 4.740 -0.000 0.000 0.186 77 N C 1.931 177.327 175.510 -0.190 0.000 1.019 77 N CA 1.032 53.986 53.050 -0.160 0.000 0.856 77 N CB -0.395 38.024 38.487 -0.114 0.000 0.993 77 N HN 0.361 nan 8.380 nan 0.000 0.426 78 L N 1.188 122.358 121.223 -0.089 0.000 2.042 78 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 78 L C 2.490 179.300 176.870 -0.101 0.000 1.076 78 L CA 1.079 55.893 54.840 -0.044 0.000 0.749 78 L CB -0.352 41.747 42.059 0.066 0.000 0.893 78 L HN 0.136 nan 8.230 nan 0.000 0.432 79 Q N -0.301 119.437 119.800 -0.103 0.000 1.985 79 Q HA -0.209 4.130 4.340 -0.000 0.000 0.207 79 Q C 2.228 178.094 176.000 -0.223 0.000 0.996 79 Q CA 2.403 58.134 55.803 -0.121 0.000 0.851 79 Q CB -1.059 27.619 28.738 -0.100 0.000 0.921 79 Q HN 0.479 nan 8.270 nan 0.000 0.418 80 T N 2.390 116.756 114.554 -0.313 0.000 2.624 80 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 80 T C 2.133 176.351 174.700 -0.804 0.000 1.041 80 T CA 1.515 63.284 62.100 -0.551 0.000 1.159 80 T CB -0.456 68.057 68.868 -0.592 0.000 0.863 80 T HN 0.168 nan 8.240 nan 0.000 0.434 81 L N 0.072 120.883 121.223 -0.687 0.000 2.083 81 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 81 L C 2.888 179.559 176.870 -0.331 0.000 1.083 81 L CA 1.220 55.658 54.840 -0.669 0.000 0.752 81 L CB -0.453 41.020 42.059 -0.978 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 R N -0.041 120.317 120.500 -0.237 0.000 2.091 82 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 82 R C 2.304 178.572 176.300 -0.053 0.000 1.136 82 R CA 1.516 57.559 56.100 -0.096 0.000 0.959 82 R CB -0.551 29.705 30.300 -0.073 0.000 0.856 82 R HN 0.450 nan 8.270 nan 0.000 0.437 83 G N -0.518 108.203 108.800 -0.132 0.000 2.421 83 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 83 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 83 G C 0.920 175.832 174.900 0.021 0.000 1.171 83 G CA 0.607 45.665 45.100 -0.070 0.000 0.775 83 G HN 0.271 nan 8.290 nan 0.000 0.543 84 Y N -0.198 119.994 120.300 -0.179 0.000 2.224 84 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 84 Y C 2.061 177.744 175.900 -0.362 0.000 1.146 84 Y CA 0.071 57.985 58.100 -0.311 0.000 1.182 84 Y CB -0.807 37.355 38.460 -0.498 0.000 0.983 84 Y HN 0.365 nan 8.280 nan 0.000 0.524 85 Y N 0.051 120.430 120.300 0.131 0.000 2.468 85 Y HA 0.116 4.666 4.550 -0.000 0.000 0.268 85 Y C 0.246 176.188 175.900 0.070 0.000 1.177 85 Y CA -0.427 57.736 58.100 0.105 0.000 1.265 85 Y CB -0.200 38.340 38.460 0.132 0.000 1.103 85 Y HN 0.022 nan 8.280 nan 0.000 0.522 86 N N 1.740 120.531 118.700 0.151 0.000 2.714 86 N HA -0.225 4.515 4.740 -0.000 0.000 0.253 86 N C -0.956 174.619 175.510 0.108 0.000 1.024 86 N CA 0.797 53.909 53.050 0.103 0.000 0.726 86 N CB -1.413 37.129 38.487 0.092 0.000 0.908 86 N HN 0.548 nan 8.380 nan 0.000 0.542 87 Q N -0.394 119.465 119.800 0.099 0.000 2.266 87 Q HA 0.567 4.907 4.340 -0.000 0.000 0.261 87 Q C 0.503 176.557 176.000 0.089 0.000 0.985 87 Q CA -0.739 55.124 55.803 0.100 0.000 0.873 87 Q CB 1.477 30.249 28.738 0.056 0.000 1.306 87 Q HN 0.412 nan 8.270 nan 0.000 0.447 88 S N 0.600 116.365 115.700 0.110 0.000 2.661 88 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 88 S C 0.498 175.164 174.600 0.109 0.000 1.225 88 S CA -0.556 57.696 58.200 0.088 0.000 0.986 88 S CB 0.759 64.003 63.200 0.073 0.000 1.008 88 S HN 0.688 nan 8.310 nan 0.000 0.565 89 E N 0.059 120.305 120.200 0.077 0.000 2.511 89 E HA 0.096 4.445 4.350 -0.000 0.000 0.196 89 E C 1.860 178.502 176.600 0.069 0.000 1.066 89 E CA 0.423 56.868 56.400 0.075 0.000 0.871 89 E CB -0.301 29.426 29.700 0.045 0.000 0.863 89 E HN 0.721 nan 8.360 nan 0.000 0.520 90 A N 1.105 123.965 122.820 0.067 0.000 1.969 90 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 90 A C 1.365 178.960 177.584 0.018 0.000 1.169 90 A CA 0.699 52.759 52.037 0.039 0.000 0.635 90 A CB 0.025 19.047 19.000 0.037 0.000 0.810 90 A HN 0.221 nan 8.150 nan 0.000 0.445 91 S N -0.459 115.258 115.700 0.028 0.000 2.489 91 S HA 0.531 5.001 4.470 -0.000 0.000 0.291 91 S C -0.086 174.384 174.600 -0.217 0.000 1.151 91 S CA -0.306 57.835 58.200 -0.097 0.000 1.082 91 S CB 1.538 64.720 63.200 -0.029 0.000 1.019 91 S HN 0.282 nan 8.310 nan 0.000 0.492 92 S N 1.946 117.469 115.700 -0.296 0.000 2.545 92 S HA 0.356 4.825 4.470 -0.000 0.000 0.275 92 S C -0.713 173.548 174.600 -0.565 0.000 1.299 92 S CA -0.434 57.607 58.200 -0.265 0.000 1.048 92 S CB -0.111 62.999 63.200 -0.150 0.000 0.938 92 S HN 0.783 nan 8.310 nan 0.000 0.496 93 H N 1.665 120.726 119.070 -0.015 0.000 2.928 93 H HA 0.455 5.010 4.556 -0.000 0.000 0.371 93 H C -0.819 174.491 175.328 -0.029 0.000 1.186 93 H CA -0.654 55.350 56.048 -0.074 0.000 1.134 93 H CB 1.843 31.593 29.762 -0.020 0.000 1.824 93 H HN 0.507 nan 8.280 nan 0.000 0.554 94 T N 2.343 116.910 114.554 0.023 0.000 2.848 94 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 94 T C -0.678 174.106 174.700 0.141 0.000 0.995 94 T CA -0.639 61.496 62.100 0.058 0.000 0.970 94 T CB 1.468 70.334 68.868 -0.002 0.000 0.976 94 T HN 0.191 nan 8.240 nan 0.000 0.441 95 L N 3.652 125.007 121.223 0.220 0.000 2.325 95 L HA 0.579 4.918 4.340 -0.000 0.000 0.281 95 L C -0.632 176.389 176.870 0.251 0.000 1.004 95 L CA -0.153 54.858 54.840 0.285 0.000 0.823 95 L CB 1.468 43.689 42.059 0.269 0.000 1.236 95 L HN 0.631 nan 8.230 nan 0.000 0.415 96 Q N 3.501 123.469 119.800 0.280 0.000 2.348 96 Q HA 0.577 4.917 4.340 -0.000 0.000 0.271 96 Q C -1.870 174.374 176.000 0.408 0.000 1.067 96 Q CA -0.455 55.517 55.803 0.280 0.000 0.839 96 Q CB 2.714 31.572 28.738 0.201 0.000 1.354 96 Q HN 0.720 nan 8.270 nan 0.000 0.447 97 W N 2.861 124.243 121.300 0.137 0.000 3.217 97 W HA 0.651 5.311 4.660 -0.000 0.000 0.323 97 W C -1.996 174.565 176.519 0.069 0.000 1.216 97 W CA -0.697 56.670 57.345 0.037 0.000 1.194 97 W CB 1.586 31.062 29.460 0.026 0.000 1.397 97 W HN 0.633 nan 8.180 nan 0.000 0.537 98 M N 7.786 126.890 119.600 -0.826 0.000 2.470 98 M HA 0.644 5.124 4.480 -0.000 0.000 0.285 98 M C -2.282 173.214 176.300 -1.339 0.000 1.213 98 M CA -0.785 53.907 55.300 -1.015 0.000 0.901 98 M CB 2.025 34.361 32.600 -0.441 0.000 1.718 98 M HN 0.570 nan 8.290 nan 0.000 0.469 99 I N 2.613 122.490 120.570 -1.155 0.000 2.802 99 I HA 0.936 5.106 4.170 -0.000 0.000 0.298 99 I C -0.875 175.099 176.117 -0.238 0.000 1.176 99 I CA -0.181 60.798 61.300 -0.535 0.000 1.025 99 I CB 2.394 40.187 38.000 -0.344 0.000 1.243 99 I HN 0.861 nan 8.210 nan 0.000 0.424 100 G N 4.288 113.099 108.800 0.019 0.000 2.342 100 G HA2 0.515 4.475 3.960 -0.000 0.000 0.297 100 G HA3 0.515 4.475 3.960 -0.000 0.000 0.297 100 G C -1.889 173.145 174.900 0.223 0.000 1.313 100 G CA -0.230 44.930 45.100 0.100 0.000 0.830 100 G HN 0.934 nan 8.290 nan 0.000 0.506 101 c N -0.425 118.280 118.600 0.175 0.000 2.609 101 c HA 0.845 5.415 4.570 -0.000 0.000 0.313 101 c C -1.344 172.827 174.090 0.136 0.000 1.175 101 c CA -1.311 55.105 56.329 0.146 0.000 1.434 101 c CB 1.460 44.001 42.510 0.052 0.000 2.005 101 c HN 0.641 nan 8.230 nan 0.000 0.471 102 D N 1.915 122.399 120.400 0.139 0.000 2.192 102 D HA 0.634 5.274 4.640 -0.000 0.000 0.246 102 D C -0.543 175.782 176.300 0.042 0.000 1.042 102 D CA -0.171 53.892 54.000 0.105 0.000 0.847 102 D CB 1.906 42.788 40.800 0.136 0.000 1.186 102 D HN 0.437 nan 8.370 nan 0.000 0.461 103 L N 1.361 122.598 121.223 0.023 0.000 2.334 103 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 103 L C 1.019 177.895 176.870 0.010 0.000 1.075 103 L CA -0.360 54.481 54.840 0.002 0.000 0.804 103 L CB 1.324 43.364 42.059 -0.032 0.000 1.174 103 L HN 0.405 nan 8.230 nan 0.000 0.438 104 G N 1.261 110.070 108.800 0.016 0.000 2.467 104 G HA2 0.379 4.339 3.960 -0.000 0.000 0.257 104 G HA3 0.379 4.339 3.960 -0.000 0.000 0.257 104 G C -0.372 174.542 174.900 0.024 0.000 1.227 104 G CA -0.342 44.765 45.100 0.013 0.000 0.835 104 G HN 0.708 nan 8.290 nan 0.000 0.556 105 S N 1.526 117.232 115.700 0.011 0.000 2.473 105 S HA 0.480 4.950 4.470 -0.000 0.000 0.312 105 S C -0.836 173.773 174.600 0.015 0.000 1.087 105 S CA -0.829 57.382 58.200 0.017 0.000 1.077 105 S CB 1.042 64.243 63.200 0.001 0.000 1.065 105 S HN 0.478 nan 8.310 nan 0.000 0.510 106 D N 1.447 121.861 120.400 0.024 0.000 2.559 106 D HA 0.630 5.270 4.640 -0.000 0.000 0.250 106 D C 0.119 176.445 176.300 0.042 0.000 1.135 106 D CA -0.812 53.217 54.000 0.048 0.000 0.955 106 D CB 1.639 42.469 40.800 0.051 0.000 1.442 106 D HN 0.577 nan 8.370 nan 0.000 0.471 107 G N 0.270 109.110 108.800 0.066 0.000 4.543 107 G HA2 0.278 4.238 3.960 -0.000 0.000 0.286 107 G HA3 0.278 4.238 3.960 -0.000 0.000 0.286 107 G C 0.139 175.158 174.900 0.198 0.000 1.112 107 G CA -0.324 44.873 45.100 0.162 0.000 0.870 107 G HN 0.058 nan 8.290 nan 0.000 0.540 108 R N -0.725 119.831 120.500 0.093 0.000 2.810 108 R HA 0.583 4.923 4.340 -0.000 0.000 0.245 108 R C -0.547 175.775 176.300 0.036 0.000 1.168 108 R CA -1.066 55.075 56.100 0.067 0.000 1.096 108 R CB 1.024 31.342 30.300 0.029 0.000 1.259 108 R HN 0.138 nan 8.270 nan 0.000 0.518 109 L N 2.008 123.241 121.223 0.017 0.000 2.559 109 L HA 0.001 4.341 4.340 -0.000 0.000 0.274 109 L C 0.862 177.723 176.870 -0.014 0.000 1.205 109 L CA 0.749 55.587 54.840 -0.004 0.000 0.907 109 L CB 0.270 42.319 42.059 -0.017 0.000 1.153 109 L HN 0.707 nan 8.230 nan 0.000 0.490 110 I N 3.853 124.414 120.570 -0.016 0.000 2.556 110 I HA 0.148 4.318 4.170 -0.000 0.000 0.251 110 I C 0.679 176.756 176.117 -0.065 0.000 1.105 110 I CA 0.159 61.442 61.300 -0.028 0.000 1.436 110 I CB 0.095 38.087 38.000 -0.014 0.000 1.139 110 I HN 0.716 nan 8.210 nan 0.000 0.438 111 R N 0.077 120.525 120.500 -0.087 0.000 2.566 111 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 111 R C -1.079 175.071 176.300 -0.250 0.000 1.071 111 R CA -0.398 55.570 56.100 -0.221 0.000 0.915 111 R CB 1.894 32.002 30.300 -0.321 0.000 1.228 111 R HN 0.261 nan 8.270 nan 0.000 0.449 112 G N 1.848 110.454 108.800 -0.325 0.000 2.473 112 G HA2 0.668 4.628 3.960 -0.000 0.000 0.321 112 G HA3 0.668 4.628 3.960 -0.000 0.000 0.321 112 G C -1.786 172.891 174.900 -0.372 0.000 1.200 112 G CA -0.297 44.691 45.100 -0.187 0.000 0.963 112 G HN 0.403 nan 8.290 nan 0.000 0.483 113 Y N -0.930 119.352 120.300 -0.030 0.000 2.513 113 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 113 Y C -0.196 175.667 175.900 -0.061 0.000 1.055 113 Y CA -0.961 57.109 58.100 -0.050 0.000 1.020 113 Y CB 2.850 41.267 38.460 -0.072 0.000 1.301 113 Y HN 0.613 nan 8.280 nan 0.000 0.453 114 E N 2.884 123.160 120.200 0.127 0.000 2.304 114 E HA 0.680 5.030 4.350 -0.000 0.000 0.277 114 E C -1.700 174.963 176.600 0.105 0.000 0.898 114 E CA -0.853 55.574 56.400 0.044 0.000 0.764 114 E CB 1.603 31.412 29.700 0.180 0.000 1.216 114 E HN 0.790 nan 8.360 nan 0.000 0.419 115 R N 2.772 123.236 120.500 -0.060 0.000 2.668 115 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 115 R C -1.551 174.794 176.300 0.075 0.000 1.019 115 R CA -0.838 55.343 56.100 0.136 0.000 0.894 115 R CB 1.485 31.863 30.300 0.130 0.000 1.228 115 R HN 0.364 nan 8.270 nan 0.000 0.460 116 Y N 0.005 120.526 120.300 0.369 0.000 2.485 116 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 116 Y C -0.106 176.019 175.900 0.375 0.000 0.998 116 Y CA -0.906 57.444 58.100 0.416 0.000 1.059 116 Y CB 2.496 41.242 38.460 0.476 0.000 1.234 116 Y HN 0.736 nan 8.280 nan 0.000 0.461 117 A N 1.759 124.862 122.820 0.472 0.000 2.449 117 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 117 A C -2.447 175.353 177.584 0.361 0.000 1.048 117 A CA -0.699 51.568 52.037 0.383 0.000 0.708 117 A CB 1.173 20.324 19.000 0.252 0.000 1.274 117 A HN 0.638 nan 8.150 nan 0.000 0.410 118 Y N 1.386 121.780 120.300 0.157 0.000 2.350 118 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 118 Y C -0.188 175.737 175.900 0.042 0.000 0.961 118 Y CA -0.906 57.223 58.100 0.048 0.000 1.100 118 Y CB 1.193 39.621 38.460 -0.053 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.495 124.624 120.400 -0.451 0.000 2.701 119 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 119 D C 1.137 177.364 176.300 -0.122 0.000 1.155 119 D CA 2.012 55.808 54.000 -0.341 0.000 0.649 119 D CB -1.146 39.348 40.800 -0.509 0.000 1.050 119 D HN 1.255 nan 8.370 nan 0.000 0.425 120 G N -0.859 107.922 108.800 -0.032 0.000 2.159 120 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.256 120 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.256 120 G C 0.248 175.175 174.900 0.046 0.000 0.977 120 G CA 0.661 45.767 45.100 0.010 0.000 0.652 120 G HN 0.496 nan 8.290 nan 0.000 0.531 121 K N 0.477 120.926 120.400 0.081 0.000 2.371 121 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 121 K C -0.823 175.899 176.600 0.204 0.000 0.934 121 K CA -1.134 55.224 56.287 0.118 0.000 0.798 121 K CB 1.354 33.915 32.500 0.102 0.000 1.204 121 K HN 0.032 nan 8.250 nan 0.000 0.427 122 D N 1.594 122.109 120.400 0.191 0.000 2.583 122 D HA -0.131 4.509 4.640 -0.000 0.000 0.232 122 D C -0.034 176.460 176.300 0.323 0.000 1.128 122 D CA 0.972 55.113 54.000 0.236 0.000 0.859 122 D CB 0.396 41.298 40.800 0.172 0.000 1.169 122 D HN 0.528 nan 8.370 nan 0.000 0.481 123 Y N 2.299 122.747 120.300 0.246 0.000 2.740 123 Y HA 0.283 4.833 4.550 -0.000 0.000 0.257 123 Y C -0.336 175.701 175.900 0.229 0.000 1.064 123 Y CA -0.205 58.048 58.100 0.255 0.000 1.351 123 Y CB 0.556 39.197 38.460 0.301 0.000 1.439 123 Y HN 0.351 nan 8.280 nan 0.000 0.488 124 L N 0.967 122.393 121.223 0.338 0.000 2.455 124 L HA 0.833 5.173 4.340 -0.000 0.000 0.264 124 L C -1.611 175.557 176.870 0.497 0.000 0.968 124 L CA -0.628 54.381 54.840 0.280 0.000 0.827 124 L CB 1.991 44.171 42.059 0.202 0.000 1.317 124 L HN 0.200 nan 8.230 nan 0.000 0.407 125 A N 3.792 126.889 122.820 0.462 0.000 2.486 125 A HA 0.680 5.000 4.320 -0.000 0.000 0.300 125 A C -1.760 176.068 177.584 0.407 0.000 1.048 125 A CA -0.593 51.704 52.037 0.433 0.000 0.696 125 A CB 1.409 20.560 19.000 0.253 0.000 1.278 125 A HN 0.732 nan 8.150 nan 0.000 0.405 126 L N 2.116 123.452 121.223 0.188 0.000 2.410 126 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 126 L C 0.344 177.095 176.870 -0.198 0.000 1.144 126 L CA 0.423 55.046 54.840 -0.361 0.000 0.863 126 L CB -0.405 41.396 42.059 -0.429 0.000 1.140 126 L HN 0.780 nan 8.230 nan 0.000 0.463 127 N N 3.116 121.668 118.700 -0.248 0.000 2.399 127 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 127 N C 0.677 176.083 175.510 -0.173 0.000 1.272 127 N CA -0.031 52.930 53.050 -0.148 0.000 0.928 127 N CB 0.449 38.865 38.487 -0.119 0.000 1.158 127 N HN 0.735 nan 8.380 nan 0.000 0.463 128 E N 0.485 120.599 120.200 -0.144 0.000 2.265 128 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 128 E C 0.657 177.166 176.600 -0.153 0.000 0.996 128 E CA 1.222 57.517 56.400 -0.175 0.000 0.832 128 E CB 0.037 29.649 29.700 -0.147 0.000 0.756 128 E HN 0.631 nan 8.360 nan 0.000 0.491 129 D N 0.278 120.600 120.400 -0.131 0.000 2.309 129 D HA -0.220 4.420 4.640 -0.000 0.000 0.212 129 D C 1.101 177.324 176.300 -0.128 0.000 0.968 129 D CA 0.677 54.609 54.000 -0.113 0.000 0.882 129 D CB -0.418 40.327 40.800 -0.092 0.000 0.918 129 D HN 0.376 nan 8.370 nan 0.000 0.503 130 L N -1.891 119.227 121.223 -0.174 0.000 4.001 130 L HA -0.310 4.030 4.340 -0.000 0.000 0.413 130 L C 1.099 177.858 176.870 -0.184 0.000 1.185 130 L CA 0.648 55.378 54.840 -0.184 0.000 0.963 130 L CB -1.543 40.446 42.059 -0.117 0.000 1.976 130 L HN 0.203 nan 8.230 nan 0.000 0.939 131 R N -1.269 119.103 120.500 -0.213 0.000 2.573 131 R HA 0.190 4.529 4.340 -0.000 0.000 0.224 131 R C 0.647 176.833 176.300 -0.189 0.000 0.904 131 R CA 0.785 56.796 56.100 -0.149 0.000 0.995 131 R CB 0.956 31.209 30.300 -0.078 0.000 1.430 131 R HN 0.442 nan 8.270 nan 0.000 0.631 132 S N -1.029 114.504 115.700 -0.280 0.000 2.667 132 S HA 0.598 5.068 4.470 -0.000 0.000 0.292 132 S C -1.415 172.936 174.600 -0.414 0.000 1.126 132 S CA -0.911 57.155 58.200 -0.224 0.000 0.881 132 S CB 1.473 64.637 63.200 -0.059 0.000 1.132 132 S HN 0.175 nan 8.310 nan 0.000 0.492 133 W N 0.232 121.551 121.300 0.031 0.000 2.689 133 W HA 0.604 5.264 4.660 -0.000 0.000 0.340 133 W C -0.430 176.103 176.519 0.023 0.000 1.060 133 W CA -0.537 56.832 57.345 0.041 0.000 1.218 133 W CB 2.052 31.536 29.460 0.040 0.000 1.410 133 W HN 0.572 nan 8.180 nan 0.000 0.528 134 T N 2.505 117.215 114.554 0.260 0.000 2.758 134 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 134 T C -0.301 174.482 174.700 0.139 0.000 0.981 134 T CA -0.414 61.780 62.100 0.156 0.000 0.965 134 T CB 0.756 69.692 68.868 0.113 0.000 0.927 134 T HN 0.478 nan 8.240 nan 0.000 0.448 135 A N 2.089 124.943 122.820 0.057 0.000 2.305 135 A HA 0.762 5.082 4.320 -0.000 0.000 0.322 135 A C 1.218 178.777 177.584 -0.043 0.000 1.187 135 A CA -0.618 51.388 52.037 -0.051 0.000 0.825 135 A CB 0.705 19.639 19.000 -0.109 0.000 1.164 135 A HN 0.936 nan 8.150 nan 0.000 0.498 136 A N 1.835 124.615 122.820 -0.067 0.000 2.072 136 A HA 0.370 4.689 4.320 -0.000 0.000 0.216 136 A C 0.604 178.198 177.584 0.017 0.000 1.156 136 A CA 1.651 53.696 52.037 0.014 0.000 0.701 136 A CB -0.319 18.726 19.000 0.076 0.000 0.816 136 A HN 0.987 nan 8.150 nan 0.000 0.458 137 D N -4.841 115.541 120.400 -0.030 0.000 2.779 137 D HA 0.163 4.802 4.640 -0.000 0.000 0.331 137 D C 0.602 176.860 176.300 -0.070 0.000 1.331 137 D CA 0.340 54.341 54.000 0.002 0.000 0.866 137 D CB -0.268 40.599 40.800 0.111 0.000 1.409 137 D HN -0.032 nan 8.370 nan 0.000 0.486 138 T N -3.042 111.475 114.554 -0.062 0.000 2.962 138 T HA 0.059 4.409 4.350 -0.000 0.000 0.270 138 T C 1.809 176.368 174.700 -0.235 0.000 1.088 138 T CA 1.433 63.457 62.100 -0.127 0.000 1.127 138 T CB -0.562 68.246 68.868 -0.100 0.000 0.883 138 T HN 0.591 nan 8.240 nan 0.000 0.493 139 A N 1.894 124.559 122.820 -0.258 0.000 1.872 139 A HA 0.463 4.783 4.320 -0.000 0.000 0.214 139 A C 2.823 180.188 177.584 -0.364 0.000 1.187 139 A CA 1.474 53.256 52.037 -0.424 0.000 0.614 139 A CB -1.378 17.353 19.000 -0.449 0.000 0.826 139 A HN 0.704 nan 8.150 nan 0.000 0.442 140 A N -0.712 121.856 122.820 -0.420 0.000 2.019 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 140 A C 2.054 179.409 177.584 -0.381 0.000 1.164 140 A CA 1.585 53.181 52.037 -0.736 0.000 0.644 140 A CB -0.546 17.847 19.000 -1.012 0.000 0.805 140 A HN 0.662 nan 8.150 nan 0.000 0.449 141 Q N -0.557 119.077 119.800 -0.277 0.000 2.170 141 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 141 Q C 1.874 177.747 176.000 -0.212 0.000 0.976 141 Q CA 1.174 56.859 55.803 -0.197 0.000 0.858 141 Q CB -0.263 28.386 28.738 -0.149 0.000 0.907 141 Q HN 0.633 nan 8.270 nan 0.000 0.433 142 I N 0.363 120.761 120.570 -0.288 0.000 2.142 142 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 142 I C 2.195 178.194 176.117 -0.196 0.000 1.078 142 I CA 1.330 62.456 61.300 -0.289 0.000 1.343 142 I CB -1.404 36.276 38.000 -0.533 0.000 1.046 142 I HN 0.090 nan 8.210 nan 0.000 0.405 143 S N 0.730 116.334 115.700 -0.159 0.000 2.365 143 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 143 S C 2.005 176.446 174.600 -0.265 0.000 1.039 143 S CA 1.799 59.926 58.200 -0.122 0.000 1.033 143 S CB -0.366 62.833 63.200 -0.002 0.000 0.887 143 S HN 0.424 nan 8.310 nan 0.000 0.447 144 K N 1.038 121.271 120.400 -0.280 0.000 2.063 144 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 144 K C 2.233 178.687 176.600 -0.243 0.000 1.048 144 K CA 1.040 57.133 56.287 -0.323 0.000 0.928 144 K CB -0.031 32.378 32.500 -0.151 0.000 0.713 144 K HN 0.044 nan 8.250 nan 0.000 0.442 145 R N 1.255 121.659 120.500 -0.161 0.000 2.091 145 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 145 R C 2.151 178.383 176.300 -0.114 0.000 1.136 145 R CA 1.523 57.557 56.100 -0.110 0.000 0.959 145 R CB -0.543 29.701 30.300 -0.093 0.000 0.856 145 R HN 0.357 nan 8.270 nan 0.000 0.437 146 K N -0.043 120.274 120.400 -0.137 0.000 2.044 146 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 146 K C 2.329 178.839 176.600 -0.150 0.000 1.049 146 K CA 1.799 58.011 56.287 -0.125 0.000 0.927 146 K CB -0.311 32.120 32.500 -0.115 0.000 0.713 146 K HN 0.149 nan 8.250 nan 0.000 0.443 147 C N 1.258 120.394 119.300 -0.274 0.000 2.425 147 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 147 C C 2.440 177.375 174.990 -0.092 0.000 1.280 147 C CA 0.674 59.500 59.018 -0.320 0.000 1.744 147 C CB -0.727 26.459 27.740 -0.923 0.000 1.989 147 C HN 0.492 nan 8.230 nan 0.000 0.491 148 E N 1.095 121.258 120.200 -0.062 0.000 2.031 148 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 148 E C 2.413 179.037 176.600 0.040 0.000 0.994 148 E CA 1.386 57.827 56.400 0.068 0.000 0.800 148 E CB -0.320 29.416 29.700 0.060 0.000 0.752 148 E HN 0.647 nan 8.360 nan 0.000 0.447 149 A N 1.350 124.168 122.820 -0.004 0.000 1.940 149 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 149 A C 2.255 179.842 177.584 0.006 0.000 1.176 149 A CA 1.820 53.855 52.037 -0.003 0.000 0.631 149 A CB -0.481 18.506 19.000 -0.022 0.000 0.814 149 A HN 0.284 nan 8.150 nan 0.000 0.446 150 A N -1.255 121.566 122.820 0.002 0.000 2.275 150 A HA 0.247 4.566 4.320 -0.000 0.000 0.212 150 A C 0.633 178.245 177.584 0.046 0.000 1.201 150 A CA 0.381 52.425 52.037 0.011 0.000 0.843 150 A CB -0.374 18.621 19.000 -0.009 0.000 0.873 150 A HN 0.513 nan 8.150 nan 0.000 0.492 151 N N -0.810 117.934 118.700 0.074 0.000 2.727 151 N HA -0.155 4.584 4.740 -0.000 0.000 0.249 151 N C 0.856 176.454 175.510 0.146 0.000 1.048 151 N CA 0.859 53.974 53.050 0.109 0.000 0.714 151 N CB -1.741 36.790 38.487 0.075 0.000 0.959 151 N HN 0.275 nan 8.380 nan 0.000 0.544 152 V N -0.101 119.932 119.914 0.198 0.000 2.358 152 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 152 V C 2.494 178.809 176.094 0.368 0.000 1.047 152 V CA 2.351 64.812 62.300 0.267 0.000 1.035 152 V CB -0.531 31.438 31.823 0.243 0.000 0.658 152 V HN 0.629 nan 8.190 nan 0.000 0.452 153 A N -0.249 122.845 122.820 0.457 0.000 1.940 153 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 153 A C 2.278 179.935 177.584 0.123 0.000 1.176 153 A CA 2.121 54.292 52.037 0.223 0.000 0.631 153 A CB -0.517 18.487 19.000 0.006 0.000 0.814 153 A HN 0.646 nan 8.150 nan 0.000 0.446 154 E N -0.383 119.891 120.200 0.125 0.000 2.077 154 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 154 E C 2.154 178.812 176.600 0.097 0.000 0.989 154 E CA 1.389 57.840 56.400 0.085 0.000 0.800 154 E CB -0.155 29.590 29.700 0.075 0.000 0.746 154 E HN 0.775 nan 8.360 nan 0.000 0.452 155 Q N -0.266 119.606 119.800 0.120 0.000 2.050 155 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 155 Q C 2.365 178.459 176.000 0.156 0.000 0.980 155 Q CA 1.033 56.908 55.803 0.121 0.000 0.840 155 Q CB -0.030 28.774 28.738 0.110 0.000 0.898 155 Q HN 0.098 nan 8.270 nan 0.000 0.424 156 R N 0.561 121.171 120.500 0.182 0.000 2.096 156 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 156 R C 2.128 178.544 176.300 0.194 0.000 1.127 156 R CA 1.185 57.417 56.100 0.220 0.000 0.968 156 R CB -0.481 29.961 30.300 0.237 0.000 0.861 156 R HN 0.247 nan 8.270 nan 0.000 0.440 157 R N 0.485 121.053 120.500 0.113 0.000 2.081 157 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 157 R C 2.085 178.431 176.300 0.078 0.000 1.131 157 R CA 1.591 57.729 56.100 0.064 0.000 0.960 157 R CB -0.218 30.096 30.300 0.024 0.000 0.856 157 R HN 0.201 nan 8.270 nan 0.000 0.436 158 A N -0.041 122.839 122.820 0.100 0.000 1.902 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 158 A C 2.006 179.666 177.584 0.126 0.000 1.181 158 A CA 1.388 53.483 52.037 0.096 0.000 0.623 158 A CB -0.886 18.173 19.000 0.098 0.000 0.818 158 A HN 0.629 nan 8.150 nan 0.000 0.443 159 Y N 0.569 120.910 120.300 0.067 0.000 2.145 159 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 159 Y C 1.917 177.873 175.900 0.093 0.000 1.145 159 Y CA 1.978 60.127 58.100 0.082 0.000 1.148 159 Y CB -0.386 38.126 38.460 0.086 0.000 0.981 159 Y HN 0.207 nan 8.280 nan 0.000 0.507 160 L N -0.042 121.180 121.223 -0.002 0.000 2.093 160 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 160 L C 2.270 179.077 176.870 -0.105 0.000 1.085 160 L CA 1.747 56.523 54.840 -0.106 0.000 0.755 160 L CB -0.490 41.596 42.059 0.045 0.000 0.904 160 L HN 0.235 nan 8.230 nan 0.000 0.435 161 E N -0.506 119.668 120.200 -0.043 0.000 2.285 161 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 161 E C 1.693 178.281 176.600 -0.020 0.000 0.997 161 E CA 0.626 57.012 56.400 -0.024 0.000 0.845 161 E CB 0.137 29.834 29.700 -0.004 0.000 0.782 161 E HN 0.550 nan 8.360 nan 0.000 0.491 162 G N 0.136 108.916 108.800 -0.032 0.000 2.508 162 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 162 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 162 G C 1.338 176.237 174.900 -0.002 0.000 2.004 162 G CA 0.312 45.414 45.100 0.003 0.000 0.750 162 G HN 0.032 nan 8.290 nan 0.000 0.730 163 T N 0.530 115.085 114.554 0.002 0.000 2.737 163 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 163 T C 2.263 176.978 174.700 0.025 0.000 1.040 163 T CA 1.562 63.724 62.100 0.103 0.000 1.142 163 T CB -0.612 68.348 68.868 0.155 0.000 0.861 163 T HN 0.346 nan 8.240 nan 0.000 0.456 164 c N 0.888 119.264 118.600 -0.374 0.000 2.436 164 c HA -0.031 4.539 4.570 -0.000 0.000 0.277 164 c C 2.798 176.881 174.090 -0.011 0.000 1.241 164 c CA 0.564 56.724 56.329 -0.281 0.000 1.721 164 c CB -1.178 41.041 42.510 -0.485 0.000 2.043 164 c HN 0.395 nan 8.230 nan 0.000 0.472 165 V N 0.621 120.517 119.914 -0.030 0.000 2.358 165 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 165 V C 2.350 178.495 176.094 0.084 0.000 1.047 165 V CA 2.315 64.623 62.300 0.012 0.000 1.035 165 V CB -0.775 31.071 31.823 0.037 0.000 0.658 165 V HN 0.592 nan 8.190 nan 0.000 0.452 166 E N -1.056 119.198 120.200 0.090 0.000 2.077 166 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 166 E C 2.010 178.535 176.600 -0.126 0.000 0.989 166 E CA 1.803 58.217 56.400 0.024 0.000 0.800 166 E CB -0.206 29.490 29.700 -0.007 0.000 0.746 166 E HN 0.706 nan 8.360 nan 0.000 0.452 167 W N 0.399 121.621 121.300 -0.131 0.000 2.518 167 W HA -0.016 4.644 4.660 -0.000 0.000 0.273 167 W C 2.007 178.227 176.519 -0.499 0.000 1.247 167 W CA 0.064 57.200 57.345 -0.348 0.000 1.288 167 W CB -0.383 28.931 29.460 -0.243 0.000 1.107 167 W HN 0.119 nan 8.180 nan 0.000 0.586 168 L N -0.085 121.120 121.223 -0.029 0.000 2.017 168 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 168 L C 2.411 179.163 176.870 -0.196 0.000 1.073 168 L CA 2.117 56.921 54.840 -0.060 0.000 0.745 168 L CB -1.363 40.652 42.059 -0.074 0.000 0.894 168 L HN 0.082 nan 8.230 nan 0.000 0.432 169 H N -0.259 118.719 119.070 -0.154 0.000 2.352 169 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 169 H C 2.411 177.593 175.328 -0.245 0.000 1.097 169 H CA 1.888 57.827 56.048 -0.183 0.000 1.311 169 H CB -0.057 29.608 29.762 -0.163 0.000 1.377 169 H HN 0.385 nan 8.280 nan 0.000 0.504 170 R N 0.288 120.650 120.500 -0.230 0.000 2.073 170 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 170 R C 2.007 178.190 176.300 -0.195 0.000 1.134 170 R CA 1.433 57.346 56.100 -0.310 0.000 0.952 170 R CB -0.226 29.718 30.300 -0.592 0.000 0.850 170 R HN 0.212 nan 8.270 nan 0.000 0.433 171 Y N 1.072 121.278 120.300 -0.157 0.000 2.181 171 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 171 Y C 2.258 177.809 175.900 -0.581 0.000 1.146 171 Y CA 0.886 58.795 58.100 -0.318 0.000 1.164 171 Y CB -0.704 37.527 38.460 -0.382 0.000 0.982 171 Y HN 0.057 nan 8.280 nan 0.000 0.515 172 L N -0.365 120.674 121.223 -0.307 0.000 2.083 172 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 172 L C 2.520 179.219 176.870 -0.285 0.000 1.083 172 L CA 1.778 56.388 54.840 -0.383 0.000 0.752 172 L CB -0.387 41.463 42.059 -0.348 0.000 0.899 172 L HN 0.158 nan 8.230 nan 0.000 0.433 173 E N 0.554 120.642 120.200 -0.187 0.000 2.028 173 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 173 E C 1.916 178.445 176.600 -0.118 0.000 0.988 173 E CA 1.469 57.792 56.400 -0.129 0.000 0.799 173 E CB -0.104 29.537 29.700 -0.098 0.000 0.755 173 E HN 0.282 nan 8.360 nan 0.000 0.447 174 N N -0.100 118.542 118.700 -0.095 0.000 2.149 174 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 174 N C 1.255 176.746 175.510 -0.032 0.000 1.019 174 N CA 1.532 54.576 53.050 -0.010 0.000 0.857 174 N CB -0.508 38.050 38.487 0.118 0.000 0.997 174 N HN 0.297 nan 8.380 nan 0.000 0.426 175 G N 0.098 108.711 108.800 -0.312 0.000 3.707 175 G HA2 0.032 3.992 3.960 -0.000 0.000 0.286 175 G HA3 0.032 3.992 3.960 -0.000 0.000 0.286 175 G C 1.172 175.849 174.900 -0.372 0.000 1.112 175 G CA -0.352 44.417 45.100 -0.551 0.000 0.861 175 G HN 0.212 nan 8.290 nan 0.000 0.534 176 K N 0.703 120.973 120.400 -0.216 0.000 2.044 176 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 176 K C 2.014 178.561 176.600 -0.088 0.000 1.049 176 K CA 1.563 57.760 56.287 -0.151 0.000 0.927 176 K CB 0.099 32.543 32.500 -0.094 0.000 0.713 176 K HN 0.146 nan 8.250 nan 0.000 0.443 177 E N 0.457 120.627 120.200 -0.049 0.000 2.106 177 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 177 E C 1.885 178.475 176.600 -0.016 0.000 0.984 177 E CA 1.297 57.689 56.400 -0.014 0.000 0.806 177 E CB -0.229 29.475 29.700 0.007 0.000 0.750 177 E HN 0.525 nan 8.360 nan 0.000 0.458 178 M N -0.229 119.356 119.600 -0.025 0.000 2.287 178 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 178 M C 1.716 177.971 176.300 -0.076 0.000 1.079 178 M CA 1.091 56.371 55.300 -0.032 0.000 1.146 178 M CB 0.223 32.877 32.600 0.090 0.000 1.374 178 M HN 0.025 nan 8.290 nan 0.000 0.435 179 L N -0.656 120.511 121.223 -0.094 0.000 2.408 179 L HA 0.059 4.399 4.340 -0.000 0.000 0.215 179 L C 1.114 178.039 176.870 0.092 0.000 1.081 179 L CA 0.356 55.178 54.840 -0.031 0.000 0.840 179 L CB 0.051 41.947 42.059 -0.273 0.000 1.002 179 L HN 0.298 nan 8.230 nan 0.000 0.468 180 Q N 1.295 121.111 119.800 0.028 0.000 2.268 180 Q HA 0.164 4.504 4.340 -0.000 0.000 0.289 180 Q C -0.140 175.938 176.000 0.130 0.000 0.893 180 Q CA -0.206 55.656 55.803 0.099 0.000 1.057 180 Q CB 0.483 29.228 28.738 0.011 0.000 1.173 180 Q HN 0.395 nan 8.270 nan 0.000 0.449 181 R N -0.942 119.663 120.500 0.176 0.000 2.828 181 R HA 0.828 5.167 4.340 -0.000 0.000 0.264 181 R C -1.155 175.314 176.300 0.281 0.000 1.022 181 R CA -0.741 55.466 56.100 0.178 0.000 1.021 181 R CB 1.264 31.637 30.300 0.122 0.000 1.163 181 R HN -0.024 nan 8.270 nan 0.000 0.494 182 A N 2.179 125.145 122.820 0.245 0.000 2.499 182 A HA 0.303 4.623 4.320 -0.000 0.000 0.280 182 A C -1.621 176.145 177.584 0.305 0.000 1.135 182 A CA -0.939 51.275 52.037 0.295 0.000 0.744 182 A CB 1.056 20.163 19.000 0.177 0.000 1.213 182 A HN 0.746 nan 8.150 nan 0.000 0.434 183 D N 5.086 125.719 120.400 0.388 0.000 2.313 183 D HA 0.375 5.014 4.640 -0.000 0.000 0.239 183 D C -2.347 174.125 176.300 0.286 0.000 1.142 183 D CA -1.036 53.139 54.000 0.292 0.000 0.847 183 D CB 1.657 42.620 40.800 0.271 0.000 1.082 183 D HN 0.314 nan 8.370 nan 0.000 0.480 184 P HA 0.194 nan 4.420 nan 0.000 0.274 184 P C -2.610 174.702 177.300 0.021 0.000 1.231 184 P CA -1.382 61.767 63.100 0.082 0.000 0.790 184 P CB 0.254 32.016 31.700 0.105 0.000 0.951 185 P HA 0.169 nan 4.420 nan 0.000 0.275 185 P C -0.388 176.968 177.300 0.094 0.000 1.228 185 P CA 0.038 63.179 63.100 0.068 0.000 0.786 185 P CB 0.731 32.382 31.700 -0.083 0.000 0.927 186 K N 1.342 121.834 120.400 0.154 0.000 2.201 186 K HA 0.425 4.744 4.320 -0.000 0.000 0.278 186 K C 0.354 177.080 176.600 0.210 0.000 1.027 186 K CA -0.264 56.112 56.287 0.148 0.000 0.909 186 K CB 0.913 33.491 32.500 0.130 0.000 1.062 186 K HN 0.529 nan 8.250 nan 0.000 0.465 187 T N 0.088 114.761 114.554 0.199 0.000 2.893 187 T HA 0.522 4.872 4.350 -0.000 0.000 0.291 187 T C -0.590 174.300 174.700 0.317 0.000 1.028 187 T CA -0.910 61.325 62.100 0.224 0.000 0.995 187 T CB 1.624 70.557 68.868 0.108 0.000 1.051 187 T HN 0.810 nan 8.240 nan 0.000 0.470 188 H N -0.808 118.383 119.070 0.201 0.000 2.967 188 H HA 0.656 5.212 4.556 -0.000 0.000 0.318 188 H C -2.167 173.344 175.328 0.304 0.000 1.375 188 H CA -0.997 55.172 56.048 0.202 0.000 1.132 188 H CB 1.057 30.907 29.762 0.146 0.000 1.848 188 H HN 0.586 nan 8.280 nan 0.000 0.524 189 V N 1.941 122.067 119.914 0.354 0.000 2.487 189 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 189 V C 0.414 176.759 176.094 0.419 0.000 1.028 189 V CA -0.180 62.332 62.300 0.353 0.000 0.860 189 V CB 1.517 33.591 31.823 0.419 0.000 0.991 189 V HN 1.063 nan 8.190 nan 0.000 0.427 190 T N 1.026 115.769 114.554 0.316 0.000 2.952 190 T HA 0.734 5.083 4.350 -0.000 0.000 0.286 190 T C -0.802 173.805 174.700 -0.155 0.000 1.024 190 T CA -0.627 61.564 62.100 0.152 0.000 1.029 190 T CB 1.845 70.806 68.868 0.155 0.000 1.094 190 T HN 0.808 nan 8.240 nan 0.000 0.515 191 H N 0.204 118.921 119.070 -0.587 0.000 2.782 191 H HA 0.501 5.056 4.556 -0.000 0.000 0.347 191 H C -1.382 173.449 175.328 -0.829 0.000 1.038 191 H CA -0.673 54.879 56.048 -0.827 0.000 1.255 191 H CB 1.012 29.974 29.762 -1.333 0.000 1.623 191 H HN 0.728 nan 8.280 nan 0.000 0.525 192 H N 5.047 123.709 119.070 -0.681 0.000 3.018 192 H HA 0.228 4.784 4.556 -0.000 0.000 0.334 192 H C -2.754 172.275 175.328 -0.497 0.000 0.983 192 H CA -2.080 53.716 56.048 -0.421 0.000 1.363 192 H CB 1.820 31.435 29.762 -0.244 0.000 1.668 192 H HN 0.568 nan 8.280 nan 0.000 0.513 193 P HA 0.032 nan 4.420 nan 0.000 0.275 193 P C 0.326 177.569 177.300 -0.094 0.000 1.276 193 P CA -0.055 62.938 63.100 -0.180 0.000 0.782 193 P CB 0.775 32.445 31.700 -0.049 0.000 0.851 194 V N 4.510 124.361 119.914 -0.105 0.000 3.403 194 V HA 0.251 4.371 4.120 -0.000 0.000 0.305 194 V C 0.591 176.701 176.094 0.027 0.000 1.060 194 V CA -0.528 61.750 62.300 -0.036 0.000 1.053 194 V CB 0.191 31.981 31.823 -0.055 0.000 1.198 194 V HN 0.337 nan 8.190 nan 0.000 0.447 195 F N 1.959 121.859 119.950 -0.083 0.000 2.443 195 F HA 0.356 4.883 4.527 -0.000 0.000 0.353 195 F C 0.431 176.194 175.800 -0.062 0.000 1.101 195 F CA -0.501 57.449 58.000 -0.084 0.000 1.226 195 F CB -0.363 38.598 39.000 -0.065 0.000 1.140 195 F HN 0.689 nan 8.300 nan 0.000 0.557 196 D N 5.664 125.536 120.400 -0.880 0.000 2.922 196 D HA -0.235 4.405 4.640 -0.000 0.000 0.252 196 D C -0.213 176.038 176.300 -0.082 0.000 1.070 196 D CA 1.188 54.794 54.000 -0.656 0.000 0.813 196 D CB -1.843 38.602 40.800 -0.593 0.000 1.046 196 D HN 0.805 nan 8.370 nan 0.000 0.429 197 Y N -2.283 117.904 120.300 -0.189 0.000 3.875 197 Y HA -0.350 4.200 4.550 -0.000 0.000 0.216 197 Y C 0.934 176.774 175.900 -0.099 0.000 1.148 197 Y CA 1.380 59.415 58.100 -0.107 0.000 1.629 197 Y CB -1.822 36.581 38.460 -0.095 0.000 1.506 197 Y HN 0.377 nan 8.280 nan 0.000 0.629 198 E N 0.041 120.237 120.200 -0.007 0.000 2.316 198 E HA 0.905 5.255 4.350 -0.000 0.000 0.258 198 E C -0.469 176.053 176.600 -0.130 0.000 0.952 198 E CA -0.742 55.620 56.400 -0.063 0.000 0.818 198 E CB 2.110 31.760 29.700 -0.084 0.000 1.260 198 E HN 0.209 nan 8.360 nan 0.000 0.416 199 A N 0.532 123.224 122.820 -0.214 0.000 2.566 199 A HA 0.489 4.809 4.320 -0.000 0.000 0.297 199 A C -1.067 176.258 177.584 -0.430 0.000 1.059 199 A CA -0.713 51.102 52.037 -0.370 0.000 0.691 199 A CB 1.688 20.405 19.000 -0.472 0.000 1.282 199 A HN 0.401 nan 8.150 nan 0.000 0.401 200 T N 2.671 116.962 114.554 -0.438 0.000 2.771 200 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 200 T C -0.221 174.197 174.700 -0.470 0.000 0.954 200 T CA 0.034 61.902 62.100 -0.387 0.000 1.045 200 T CB 0.179 68.904 68.868 -0.238 0.000 0.917 200 T HN 0.424 nan 8.240 nan 0.000 0.484 201 L N 3.841 124.769 121.223 -0.491 0.000 2.296 201 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 201 L C 0.364 177.142 176.870 -0.153 0.000 1.023 201 L CA -0.730 53.875 54.840 -0.391 0.000 0.812 201 L CB 1.409 43.067 42.059 -0.668 0.000 1.223 201 L HN 0.437 nan 8.230 nan 0.000 0.421 202 R N 2.843 123.375 120.500 0.053 0.000 2.480 202 R HA 0.443 4.783 4.340 -0.000 0.000 0.306 202 R C -1.387 175.010 176.300 0.161 0.000 0.958 202 R CA -0.452 55.681 56.100 0.054 0.000 0.861 202 R CB 1.803 31.920 30.300 -0.306 0.000 1.171 202 R HN 0.699 nan 8.270 nan 0.000 0.445 203 c N 6.165 124.877 118.600 0.187 0.000 2.273 203 c HA 0.565 5.135 4.570 -0.000 0.000 0.328 203 c C -1.003 173.042 174.090 -0.074 0.000 1.275 203 c CA -0.567 55.780 56.329 0.030 0.000 1.704 203 c CB -0.446 41.906 42.510 -0.264 0.000 2.326 203 c HN 0.901 nan 8.230 nan 0.000 0.517 204 W N 4.246 125.482 121.300 -0.107 0.000 2.573 204 W HA 0.626 5.286 4.660 -0.000 0.000 0.326 204 W C -0.115 176.419 176.519 0.024 0.000 1.049 204 W CA -0.415 56.896 57.345 -0.057 0.000 1.220 204 W CB 1.679 30.894 29.460 -0.407 0.000 1.373 204 W HN 0.914 nan 8.180 nan 0.000 0.507 205 A N 4.706 127.773 122.820 0.413 0.000 2.335 205 A HA 0.867 5.187 4.320 -0.000 0.000 0.304 205 A C -1.458 176.479 177.584 0.588 0.000 1.118 205 A CA -0.576 51.675 52.037 0.357 0.000 0.757 205 A CB 0.557 19.616 19.000 0.098 0.000 1.188 205 A HN 0.670 nan 8.150 nan 0.000 0.460 206 L N 1.427 122.936 121.223 0.476 0.000 2.370 206 L HA 0.744 5.084 4.340 -0.000 0.000 0.266 206 L C 1.071 178.097 176.870 0.260 0.000 1.002 206 L CA -0.245 54.807 54.840 0.354 0.000 0.818 206 L CB 2.157 44.371 42.059 0.258 0.000 1.325 206 L HN 1.255 nan 8.230 nan 0.000 0.418 207 G N 1.745 110.598 108.800 0.088 0.000 2.160 207 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 207 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 207 G C -0.329 174.632 174.900 0.102 0.000 1.022 207 G CA 0.420 45.546 45.100 0.044 0.000 0.741 207 G HN 0.559 nan 8.290 nan 0.000 0.508 208 F N -1.452 118.555 119.950 0.096 0.000 2.440 208 F HA 0.883 5.410 4.527 -0.000 0.000 0.328 208 F C -0.229 175.777 175.800 0.343 0.000 1.070 208 F CA -2.622 55.417 58.000 0.065 0.000 1.011 208 F CB 1.264 40.088 39.000 -0.294 0.000 1.226 208 F HN 0.168 nan 8.300 nan 0.000 0.491 209 Y N 2.637 123.232 120.300 0.492 0.000 2.436 209 Y HA 0.464 5.014 4.550 -0.000 0.000 0.327 209 Y C -2.910 173.307 175.900 0.528 0.000 1.138 209 Y CA -2.343 56.058 58.100 0.503 0.000 1.042 209 Y CB 2.323 40.969 38.460 0.311 0.000 1.302 209 Y HN 0.524 nan 8.280 nan 0.000 0.439 210 P HA 0.196 nan 4.420 nan 0.000 0.286 210 P C -0.131 177.151 177.300 -0.030 0.000 1.293 210 P CA 0.386 63.069 63.100 -0.695 0.000 0.770 210 P CB 0.991 32.325 31.700 -0.611 0.000 1.206 211 A N -0.959 121.649 122.820 -0.353 0.000 2.066 211 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 211 A C 1.197 178.762 177.584 -0.031 0.000 1.157 211 A CA 0.727 52.494 52.037 -0.449 0.000 0.670 211 A CB -1.069 17.206 19.000 -1.209 0.000 0.804 211 A HN 0.664 nan 8.150 nan 0.000 0.453 212 E N 0.007 120.149 120.200 -0.096 0.000 2.415 212 E HA 0.365 4.715 4.350 -0.000 0.000 0.260 212 E C -0.843 175.729 176.600 -0.047 0.000 1.016 212 E CA 0.090 56.433 56.400 -0.094 0.000 0.924 212 E CB 0.136 29.750 29.700 -0.144 0.000 0.961 212 E HN 0.468 nan 8.360 nan 0.000 0.459 213 I N 4.438 124.957 120.570 -0.086 0.000 3.004 213 I HA 0.307 4.476 4.170 -0.000 0.000 0.305 213 I C -1.624 174.407 176.117 -0.143 0.000 1.312 213 I CA -0.938 60.271 61.300 -0.152 0.000 0.992 213 I CB 1.703 39.442 38.000 -0.434 0.000 1.282 213 I HN 0.461 nan 8.210 nan 0.000 0.449 214 I N 7.244 127.724 120.570 -0.151 0.000 2.439 214 I HA 0.389 4.558 4.170 -0.000 0.000 0.285 214 I C -0.886 175.145 176.117 -0.144 0.000 1.021 214 I CA -0.499 60.729 61.300 -0.120 0.000 1.091 214 I CB 1.547 39.495 38.000 -0.087 0.000 1.242 214 I HN 0.373 nan 8.210 nan 0.000 0.439 215 L N 5.998 127.148 121.223 -0.122 0.000 2.287 215 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 215 L C -0.222 176.597 176.870 -0.085 0.000 1.022 215 L CA -0.215 54.544 54.840 -0.136 0.000 0.814 215 L CB 1.913 43.896 42.059 -0.128 0.000 1.217 215 L HN 0.562 nan 8.230 nan 0.000 0.420 216 T N 0.610 115.111 114.554 -0.087 0.000 2.881 216 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 216 T C -0.962 173.715 174.700 -0.038 0.000 1.000 216 T CA -0.540 61.564 62.100 0.007 0.000 0.978 216 T CB 1.251 70.174 68.868 0.091 0.000 0.997 216 T HN 0.320 nan 8.240 nan 0.000 0.443 217 W N 2.090 123.447 121.300 0.095 0.000 2.438 217 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 217 W C 0.418 177.006 176.519 0.114 0.000 1.119 217 W CA -0.561 56.861 57.345 0.127 0.000 1.221 217 W CB 1.045 30.590 29.460 0.143 0.000 1.253 217 W HN 0.462 nan 8.180 nan 0.000 0.555 218 Q N 2.698 122.748 119.800 0.415 0.000 2.377 218 Q HA 0.530 4.870 4.340 -0.000 0.000 0.271 218 Q C -0.761 175.345 176.000 0.177 0.000 1.077 218 Q CA -1.273 54.659 55.803 0.216 0.000 0.820 218 Q CB 2.960 31.754 28.738 0.093 0.000 1.347 218 Q HN 0.376 nan 8.270 nan 0.000 0.444 219 R N 1.400 121.887 120.500 -0.020 0.000 2.494 219 R HA 0.154 4.494 4.340 -0.000 0.000 0.305 219 R C -1.003 175.191 176.300 -0.177 0.000 0.959 219 R CA -0.241 55.675 56.100 -0.306 0.000 0.864 219 R CB 0.786 30.792 30.300 -0.490 0.000 1.159 219 R HN 0.655 nan 8.270 nan 0.000 0.446 220 D N 3.284 123.583 120.400 -0.169 0.000 2.737 220 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 220 D C 0.779 177.046 176.300 -0.055 0.000 1.155 220 D CA 1.798 55.743 54.000 -0.092 0.000 0.667 220 D CB -1.135 39.610 40.800 -0.091 0.000 1.060 220 D HN 1.058 nan 8.370 nan 0.000 0.427 221 G N -0.607 108.169 108.800 -0.039 0.000 2.184 221 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 221 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 221 G C 0.048 174.927 174.900 -0.035 0.000 0.975 221 G CA 0.654 45.734 45.100 -0.033 0.000 0.642 221 G HN 0.517 nan 8.290 nan 0.000 0.536 222 E N 1.296 121.479 120.200 -0.028 0.000 2.197 222 E HA 0.429 4.779 4.350 -0.000 0.000 0.281 222 E C -0.734 175.875 176.600 0.013 0.000 0.995 222 E CA -0.875 55.515 56.400 -0.016 0.000 0.808 222 E CB 0.878 30.567 29.700 -0.020 0.000 1.093 222 E HN 0.204 nan 8.360 nan 0.000 0.394 223 D N 3.143 123.554 120.400 0.018 0.000 2.458 223 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 223 D C -0.285 176.058 176.300 0.073 0.000 1.146 223 D CA 0.392 54.424 54.000 0.054 0.000 0.877 223 D CB 0.577 41.400 40.800 0.038 0.000 1.176 223 D HN 0.162 nan 8.370 nan 0.000 0.461 224 Q N 1.164 121.038 119.800 0.123 0.000 2.340 224 Q HA 0.181 4.521 4.340 -0.000 0.000 0.259 224 Q C 0.961 177.027 176.000 0.110 0.000 0.964 224 Q CA -0.214 55.662 55.803 0.122 0.000 0.900 224 Q CB 1.398 30.247 28.738 0.186 0.000 1.228 224 Q HN 0.539 nan 8.270 nan 0.000 0.449 225 T N -0.922 113.676 114.554 0.073 0.000 3.067 225 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 225 T C 0.446 175.178 174.700 0.053 0.000 1.105 225 T CA 0.525 62.660 62.100 0.057 0.000 1.104 225 T CB 0.567 69.458 68.868 0.039 0.000 0.925 225 T HN 0.480 nan 8.240 nan 0.000 0.498 226 Q N 0.221 120.054 119.800 0.056 0.000 2.479 226 Q HA 0.287 4.627 4.340 -0.000 0.000 0.276 226 Q C -2.133 173.894 176.000 0.045 0.000 0.989 226 Q CA -0.923 54.905 55.803 0.041 0.000 0.864 226 Q CB 1.878 30.633 28.738 0.029 0.000 1.444 226 Q HN 0.170 nan 8.270 nan 0.000 0.388 227 D N 1.883 122.300 120.400 0.029 0.000 2.380 227 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 227 D C -0.819 175.495 176.300 0.022 0.000 1.154 227 D CA 0.040 54.053 54.000 0.021 0.000 0.859 227 D CB 1.245 42.049 40.800 0.006 0.000 1.045 227 D HN 0.059 nan 8.370 nan 0.000 0.495 228 V N 2.401 122.347 119.914 0.053 0.000 2.417 228 V HA 0.187 4.307 4.120 -0.000 0.000 0.291 228 V C 0.369 176.512 176.094 0.082 0.000 1.024 228 V CA -0.878 61.476 62.300 0.090 0.000 0.861 228 V CB 2.013 33.937 31.823 0.169 0.000 0.985 228 V HN 0.405 nan 8.190 nan 0.000 0.436 229 E N 4.274 124.539 120.200 0.107 0.000 2.167 229 E HA 0.456 4.806 4.350 -0.000 0.000 0.284 229 E C -1.513 175.117 176.600 0.049 0.000 1.016 229 E CA -0.686 55.768 56.400 0.091 0.000 0.817 229 E CB 1.366 31.168 29.700 0.170 0.000 1.080 229 E HN 0.514 nan 8.360 nan 0.000 0.397 230 L N 6.911 128.077 121.223 -0.095 0.000 2.345 230 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 230 L C -0.746 175.896 176.870 -0.381 0.000 0.999 230 L CA -0.835 53.884 54.840 -0.202 0.000 0.849 230 L CB 1.388 43.390 42.059 -0.094 0.000 1.220 230 L HN 0.417 nan 8.230 nan 0.000 0.422 231 V N 1.466 120.930 119.914 -0.749 0.000 3.051 231 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 231 V C 0.526 176.376 176.094 -0.407 0.000 1.083 231 V CA -0.821 61.047 62.300 -0.719 0.000 1.104 231 V CB 0.807 31.961 31.823 -1.115 0.000 1.027 231 V HN 0.883 nan 8.190 nan 0.000 0.483 232 E N 1.624 121.660 120.200 -0.274 0.000 2.465 232 E HA 0.062 4.412 4.350 -0.000 0.000 0.260 232 E C -0.046 176.479 176.600 -0.124 0.000 0.980 232 E CA -0.207 56.095 56.400 -0.163 0.000 0.927 232 E CB 0.436 30.069 29.700 -0.111 0.000 0.934 232 E HN 0.889 nan 8.360 nan 0.000 0.459 233 T N 5.688 120.202 114.554 -0.066 0.000 2.908 233 T HA 0.047 4.397 4.350 -0.000 0.000 0.301 233 T C 0.098 174.839 174.700 0.068 0.000 1.019 233 T CA 0.198 62.315 62.100 0.028 0.000 1.152 233 T CB 0.104 68.990 68.868 0.029 0.000 0.966 233 T HN 0.453 nan 8.240 nan 0.000 0.540 234 R N 3.352 123.941 120.500 0.148 0.000 2.750 234 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 234 R C -3.254 173.187 176.300 0.235 0.000 0.972 234 R CA -2.497 53.700 56.100 0.162 0.000 0.912 234 R CB 1.452 31.814 30.300 0.105 0.000 1.187 234 R HN 0.273 nan 8.270 nan 0.000 0.464 235 P HA 0.113 nan 4.420 nan 0.000 0.279 235 P C -0.087 177.157 177.300 -0.094 0.000 1.239 235 P CA -0.231 62.827 63.100 -0.069 0.000 0.789 235 P CB 1.697 33.370 31.700 -0.044 0.000 0.933 236 A N 2.860 125.562 122.820 -0.195 0.000 2.067 236 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 236 A C 1.641 179.169 177.584 -0.094 0.000 1.156 236 A CA 1.349 53.321 52.037 -0.107 0.000 0.683 236 A CB -1.203 17.725 19.000 -0.120 0.000 0.808 236 A HN 0.703 nan 8.150 nan 0.000 0.455 237 G N -0.089 108.631 108.800 -0.133 0.000 2.195 237 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 237 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 237 G C 0.266 175.110 174.900 -0.094 0.000 0.990 237 G CA 0.754 45.799 45.100 -0.091 0.000 0.639 237 G HN 0.815 nan 8.290 nan 0.000 0.514 238 D N -0.416 119.912 120.400 -0.120 0.000 2.440 238 D HA 0.453 5.093 4.640 -0.000 0.000 0.216 238 D C 1.647 177.874 176.300 -0.123 0.000 1.150 238 D CA 0.495 54.436 54.000 -0.098 0.000 0.832 238 D CB -0.209 40.544 40.800 -0.077 0.000 0.992 238 D HN 1.537 nan 8.370 nan 0.000 0.502 239 G N 0.009 108.700 108.800 -0.182 0.000 2.194 239 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 239 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 239 G C 0.486 175.232 174.900 -0.256 0.000 0.987 239 G CA 0.381 45.370 45.100 -0.185 0.000 0.635 239 G HN 0.824 nan 8.290 nan 0.000 0.520 240 T N -1.522 112.830 114.554 -0.336 0.000 2.937 240 T HA 0.821 5.171 4.350 -0.000 0.000 0.283 240 T C -0.146 174.074 174.700 -0.801 0.000 1.012 240 T CA -0.823 61.057 62.100 -0.366 0.000 0.997 240 T CB 2.224 71.003 68.868 -0.148 0.000 1.136 240 T HN 0.388 nan 8.240 nan 0.000 0.551 241 F N -0.296 119.386 119.950 -0.447 0.000 2.618 241 F HA 0.656 5.183 4.527 -0.000 0.000 0.332 241 F C 0.410 175.682 175.800 -0.879 0.000 1.061 241 F CA -1.005 56.604 58.000 -0.652 0.000 0.974 241 F CB 2.312 40.876 39.000 -0.727 0.000 1.310 241 F HN 0.558 nan 8.300 nan 0.000 0.491 242 Q N 0.935 120.624 119.800 -0.185 0.000 2.416 242 Q HA 0.602 4.942 4.340 -0.000 0.000 0.281 242 Q C -1.476 174.732 176.000 0.348 0.000 1.067 242 Q CA -1.272 54.632 55.803 0.167 0.000 0.809 242 Q CB 3.794 32.689 28.738 0.262 0.000 1.418 242 Q HN 0.516 nan 8.270 nan 0.000 0.411 243 K N 1.327 122.008 120.400 0.468 0.000 2.575 243 K HA 0.539 4.859 4.320 -0.000 0.000 0.279 243 K C -1.944 174.739 176.600 0.138 0.000 0.969 243 K CA -0.637 55.774 56.287 0.207 0.000 0.868 243 K CB 1.972 34.603 32.500 0.218 0.000 1.457 243 K HN 0.733 nan 8.250 nan 0.000 0.426 244 W N 0.636 121.811 121.300 -0.208 0.000 3.083 244 W HA 0.818 5.478 4.660 -0.000 0.000 0.333 244 W C -1.896 174.472 176.519 -0.251 0.000 1.217 244 W CA -1.106 55.979 57.345 -0.433 0.000 1.170 244 W CB 1.294 30.081 29.460 -1.121 0.000 1.437 244 W HN 0.676 nan 8.180 nan 0.000 0.557 245 A N 1.324 124.329 122.820 0.309 0.000 2.393 245 A HA 0.881 5.201 4.320 -0.000 0.000 0.306 245 A C -1.365 176.588 177.584 0.615 0.000 1.050 245 A CA -0.546 51.714 52.037 0.372 0.000 0.724 245 A CB 1.361 20.472 19.000 0.184 0.000 1.248 245 A HN 1.285 nan 8.150 nan 0.000 0.424 246 A N 1.067 124.206 122.820 0.532 0.000 2.401 246 A HA 0.827 5.147 4.320 -0.000 0.000 0.310 246 A C -1.138 176.430 177.584 -0.027 0.000 1.075 246 A CA -0.644 51.533 52.037 0.233 0.000 0.746 246 A CB 1.669 20.721 19.000 0.086 0.000 1.277 246 A HN 1.938 nan 8.150 nan 0.000 0.425 247 V N 1.963 121.620 119.914 -0.428 0.000 2.789 247 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 247 V C -0.933 174.863 176.094 -0.496 0.000 1.073 247 V CA -0.600 61.398 62.300 -0.503 0.000 0.921 247 V CB 1.992 33.298 31.823 -0.861 0.000 1.009 247 V HN 1.173 nan 8.190 nan 0.000 0.426 248 V N 7.676 127.384 119.914 -0.344 0.000 2.370 248 V HA 0.759 4.878 4.120 -0.000 0.000 0.279 248 V C -0.408 175.486 176.094 -0.334 0.000 1.029 248 V CA 0.290 62.404 62.300 -0.311 0.000 0.870 248 V CB 1.596 33.308 31.823 -0.184 0.000 0.984 248 V HN 1.069 nan 8.190 nan 0.000 0.451 249 V N 4.986 124.666 119.914 -0.390 0.000 3.001 249 V HA 0.819 4.938 4.120 -0.000 0.000 0.314 249 V C -2.856 173.144 176.094 -0.156 0.000 1.099 249 V CA -2.744 59.341 62.300 -0.358 0.000 0.989 249 V CB 1.899 33.263 31.823 -0.765 0.000 1.040 249 V HN 0.723 nan 8.190 nan 0.000 0.434 250 P HA 0.281 nan 4.420 nan 0.000 0.275 250 P C -0.180 177.132 177.300 0.019 0.000 1.227 250 P CA 0.143 63.242 63.100 -0.002 0.000 0.781 250 P CB 0.550 32.268 31.700 0.029 0.000 0.906 251 S N 1.952 117.675 115.700 0.039 0.000 2.575 251 S HA 0.280 4.750 4.470 -0.000 0.000 0.295 251 S C 1.616 176.272 174.600 0.094 0.000 1.267 251 S CA 1.193 59.439 58.200 0.076 0.000 1.074 251 S CB -0.809 62.457 63.200 0.109 0.000 0.829 251 S HN 0.925 nan 8.310 nan 0.000 0.497 252 G N 3.070 111.943 108.800 0.121 0.000 2.199 252 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 252 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 252 G C 0.329 175.308 174.900 0.132 0.000 0.982 252 G CA 0.277 45.452 45.100 0.125 0.000 0.632 252 G HN 0.692 nan 8.290 nan 0.000 0.529 253 E N 0.092 120.379 120.200 0.144 0.000 2.444 253 E HA 0.226 4.576 4.350 -0.000 0.000 0.191 253 E C 1.662 178.440 176.600 0.296 0.000 1.041 253 E CA 0.109 56.623 56.400 0.191 0.000 0.883 253 E CB 0.115 29.935 29.700 0.199 0.000 1.024 253 E HN 0.578 nan 8.360 nan 0.000 0.470 254 E N 0.823 121.181 120.200 0.263 0.000 2.160 254 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 254 E C 1.561 178.406 176.600 0.407 0.000 0.991 254 E CA 0.929 57.512 56.400 0.305 0.000 0.810 254 E CB 0.091 30.005 29.700 0.357 0.000 0.742 254 E HN 0.087 nan 8.360 nan 0.000 0.466 255 Q N -0.071 119.915 119.800 0.310 0.000 2.482 255 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 255 Q C 1.315 177.430 176.000 0.192 0.000 0.961 255 Q CA 0.460 56.409 55.803 0.244 0.000 0.945 255 Q CB 0.155 28.986 28.738 0.156 0.000 1.012 255 Q HN 0.296 nan 8.270 nan 0.000 0.515 256 R N -0.884 119.727 120.500 0.184 0.000 2.276 256 R HA 0.014 4.354 4.340 -0.000 0.000 0.203 256 R C -0.041 176.202 176.300 -0.094 0.000 1.017 256 R CA 0.380 56.467 56.100 -0.021 0.000 1.010 256 R CB 0.280 30.457 30.300 -0.205 0.000 0.900 256 R HN 0.161 nan 8.270 nan 0.000 0.469 257 Y N 0.218 120.613 120.300 0.159 0.000 2.360 257 Y HA 0.248 4.797 4.550 -0.000 0.000 0.337 257 Y C 0.477 176.633 175.900 0.427 0.000 1.039 257 Y CA -0.710 57.544 58.100 0.258 0.000 1.109 257 Y CB 1.949 40.482 38.460 0.123 0.000 1.201 257 Y HN -0.128 nan 8.280 nan 0.000 0.458 258 T N -0.809 114.102 114.554 0.595 0.000 2.912 258 T HA 0.427 4.777 4.350 -0.000 0.000 0.299 258 T C -1.090 173.685 174.700 0.126 0.000 1.052 258 T CA -0.858 61.469 62.100 0.378 0.000 0.996 258 T CB 1.080 70.059 68.868 0.185 0.000 1.070 258 T HN 0.781 nan 8.240 nan 0.000 0.465 259 c N 3.390 121.797 118.600 -0.323 0.000 2.330 259 c HA 0.719 5.289 4.570 -0.000 0.000 0.344 259 c C -0.213 173.744 174.090 -0.221 0.000 1.273 259 c CA -0.238 55.666 56.329 -0.708 0.000 1.879 259 c CB -0.987 40.855 42.510 -1.113 0.000 2.376 259 c HN 1.117 nan 8.230 nan 0.000 0.534 260 H N 3.506 122.417 119.070 -0.265 0.000 2.505 260 H HA 0.684 5.240 4.556 -0.000 0.000 0.338 260 H C -1.085 174.155 175.328 -0.147 0.000 1.057 260 H CA -0.319 55.643 56.048 -0.144 0.000 1.202 260 H CB 1.326 31.039 29.762 -0.083 0.000 1.466 260 H HN 0.523 nan 8.280 nan 0.000 0.499 261 V N 6.125 125.817 119.914 -0.371 0.000 2.448 261 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 261 V C -0.529 175.335 176.094 -0.383 0.000 1.025 261 V CA -0.719 61.388 62.300 -0.323 0.000 0.859 261 V CB 1.453 33.151 31.823 -0.209 0.000 0.988 261 V HN 0.809 nan 8.190 nan 0.000 0.431 262 Q N 3.019 122.633 119.800 -0.309 0.000 2.340 262 Q HA 0.721 5.060 4.340 -0.000 0.000 0.268 262 Q C -1.255 174.682 176.000 -0.106 0.000 1.031 262 Q CA -0.717 54.956 55.803 -0.217 0.000 0.804 262 Q CB 2.813 31.427 28.738 -0.207 0.000 1.286 262 Q HN 0.877 nan 8.270 nan 0.000 0.448 263 H N -0.211 118.752 119.070 -0.179 0.000 3.085 263 H HA 0.061 4.617 4.556 -0.000 0.000 0.356 263 H C -0.007 175.270 175.328 -0.086 0.000 1.178 263 H CA -0.362 55.592 56.048 -0.156 0.000 1.214 263 H CB 1.630 31.280 29.762 -0.186 0.000 1.881 263 H HN 0.767 nan 8.280 nan 0.000 0.538 264 E N 2.344 122.189 120.200 -0.591 0.000 2.187 264 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 264 E C 1.450 178.001 176.600 -0.081 0.000 1.004 264 E CA 1.689 57.902 56.400 -0.312 0.000 0.813 264 E CB -0.283 29.203 29.700 -0.356 0.000 0.736 264 E HN 0.797 nan 8.360 nan 0.000 0.468 265 G N 0.207 109.083 108.800 0.126 0.000 2.712 265 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 265 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 265 G C 0.562 175.565 174.900 0.173 0.000 1.142 265 G CA -0.304 44.949 45.100 0.255 0.000 0.789 265 G HN 0.085 nan 8.290 nan 0.000 0.535 266 L N 1.693 123.001 121.223 0.141 0.000 2.313 266 L HA 0.202 4.542 4.340 -0.000 0.000 0.282 266 L C -0.676 176.218 176.870 0.039 0.000 1.092 266 L CA -1.671 53.213 54.840 0.073 0.000 0.831 266 L CB 1.658 43.741 42.059 0.040 0.000 1.159 266 L HN -0.009 nan 8.230 nan 0.000 0.442 267 P HA -0.204 nan 4.420 nan 0.000 0.217 267 P C -0.136 177.173 177.300 0.015 0.000 1.158 267 P CA 1.488 64.603 63.100 0.025 0.000 0.887 267 P CB 0.158 31.874 31.700 0.026 0.000 0.792 268 E N -2.476 117.731 120.200 0.012 0.000 2.423 268 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 268 E C -3.216 173.377 176.600 -0.011 0.000 1.030 268 E CA -2.579 53.824 56.400 0.005 0.000 0.812 268 E CB 0.619 30.328 29.700 0.015 0.000 1.313 268 E HN -0.218 nan 8.360 nan 0.000 0.456 269 P HA 0.066 nan 4.420 nan 0.000 0.266 269 P C -0.698 176.568 177.300 -0.057 0.000 1.193 269 P CA 0.153 63.187 63.100 -0.111 0.000 0.770 269 P CB 0.373 31.996 31.700 -0.128 0.000 0.836 270 L N 2.623 123.784 121.223 -0.103 0.000 2.352 270 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 270 L C 0.384 177.263 176.870 0.014 0.000 1.034 270 L CA -0.576 54.247 54.840 -0.028 0.000 0.806 270 L CB 0.846 42.884 42.059 -0.035 0.000 1.244 270 L HN 0.202 nan 8.230 nan 0.000 0.447 271 M N 3.362 122.995 119.600 0.055 0.000 2.204 271 M HA 0.472 4.952 4.480 -0.000 0.000 0.293 271 M C -1.312 175.015 176.300 0.046 0.000 0.994 271 M CA -0.447 54.900 55.300 0.078 0.000 0.925 271 M CB 1.834 34.494 32.600 0.100 0.000 1.577 271 M HN 0.300 nan 8.290 nan 0.000 0.439 272 L N 3.321 124.558 121.223 0.023 0.000 2.341 272 L HA 0.693 5.033 4.340 -0.000 0.000 0.267 272 L C -0.194 176.736 176.870 0.101 0.000 1.009 272 L CA -0.471 54.396 54.840 0.046 0.000 0.819 272 L CB 2.197 44.264 42.059 0.013 0.000 1.323 272 L HN 0.598 nan 8.230 nan 0.000 0.425 273 R N -0.281 120.318 120.500 0.165 0.000 2.837 273 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 273 R C -1.280 175.226 176.300 0.344 0.000 0.993 273 R CA -0.836 55.428 56.100 0.272 0.000 0.931 273 R CB 1.671 32.094 30.300 0.204 0.000 1.206 273 R HN 0.535 nan 8.270 nan 0.000 0.474 274 W N 0.000 121.433 121.300 0.222 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.442 57.345 0.162 0.000 1.226 274 W CB 0.000 29.548 29.460 0.147 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535