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 3dgv_1_B DATA FIRST_RESID 1 DATA SEQUENCE FQRASSSYYE QYHSLNEIYS WIEVMTERYP DMVEKIHIGS SYEKYPLYVL DATA SEQUENCE KVSKKERAKN AMWIDcGIHA REWISPAFcL WFVGSVTYYY GKEKMHTNLL DATA SEQUENCE KHMDFYIMPV VNVDGYDYTW KKDRMWRKNR SLHEKNAcVG TDLNRNFASH DATA SEQUENCE WcGEGASSSS cSEIYcGTYP ESEPEVKAVA DFLRRNIHIK AYISMHSYSQ DATA SEQUENCE KIVFPYSYSR SRSKDHEELS LVAREAVFAM ENIHNIRYTH GSGSESLYLA DATA SEQUENCE PGGSDDWIYD LGIKYSFTFE LRDKGKYGFL LPESYIRPTC SEALVAVAKI DATA SEQUENCE ASHVVKNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.771 175.800 -0.048 0.000 0.967 1 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 1 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 2 Q N 2.007 121.882 119.800 0.126 0.000 2.432 2 Q HA 0.440 4.780 4.340 -0.000 0.000 0.264 2 Q C -0.340 175.689 176.000 0.047 0.000 1.035 2 Q CA 0.025 55.859 55.803 0.051 0.000 0.908 2 Q CB 0.642 29.391 28.738 0.019 0.000 1.280 2 Q HN 0.552 nan 8.270 nan 0.000 0.455 3 R N 0.757 121.272 120.500 0.025 0.000 2.629 3 R HA 0.456 4.796 4.340 -0.000 0.000 0.275 3 R C -0.156 176.147 176.300 0.004 0.000 1.719 3 R CA -0.220 55.889 56.100 0.015 0.000 1.472 3 R CB 0.539 30.852 30.300 0.022 0.000 1.237 3 R HN 0.627 nan 8.270 nan 0.000 0.589 4 A N 1.502 124.189 122.820 -0.222 0.000 1.858 4 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 4 A C 1.727 179.408 177.584 0.162 0.000 1.190 4 A CA 1.765 53.863 52.037 0.102 0.000 0.617 4 A CB -0.387 18.692 19.000 0.133 0.000 0.827 4 A HN 0.832 nan 8.150 nan 0.000 0.443 5 S N -2.743 112.988 115.700 0.052 0.000 2.749 5 S HA -0.389 4.081 4.470 -0.000 0.000 0.265 5 S C 1.290 175.948 174.600 0.097 0.000 1.307 5 S CA 2.127 60.373 58.200 0.076 0.000 1.452 5 S CB -1.658 61.616 63.200 0.123 0.000 1.834 5 S HN 2.248 nan 8.310 nan 0.000 0.691 6 S N -0.954 114.823 115.700 0.128 0.000 1.794 6 S HA -0.368 4.102 4.470 -0.000 0.000 0.226 6 S C 1.301 176.011 174.600 0.183 0.000 0.924 6 S CA 2.921 61.163 58.200 0.070 0.000 1.546 6 S CB -2.206 60.973 63.200 -0.035 0.000 2.033 6 S HN 2.157 nan 8.310 nan 0.000 0.543 7 S N -0.280 115.523 115.700 0.172 0.000 2.528 7 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 7 S C 1.283 176.006 174.600 0.205 0.000 0.985 7 S CA 0.904 59.206 58.200 0.170 0.000 0.914 7 S CB -0.561 62.708 63.200 0.115 0.000 0.776 7 S HN 0.804 nan 8.310 nan 0.000 0.526 8 Y N 1.731 122.086 120.300 0.092 0.000 2.241 8 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 8 Y C 1.414 177.326 175.900 0.020 0.000 1.166 8 Y CA 1.638 59.748 58.100 0.016 0.000 1.203 8 Y CB -0.382 37.978 38.460 -0.166 0.000 0.977 8 Y HN 0.320 nan 8.280 nan 0.000 0.529 9 Y N 0.054 120.443 120.300 0.148 0.000 2.490 9 Y HA 0.067 4.617 4.550 -0.000 0.000 0.281 9 Y C 1.119 177.137 175.900 0.196 0.000 1.174 9 Y CA 0.476 58.648 58.100 0.119 0.000 1.295 9 Y CB 0.085 38.579 38.460 0.057 0.000 1.062 9 Y HN 0.179 nan 8.280 nan 0.000 0.522 10 E N 0.367 120.701 120.200 0.223 0.000 2.423 10 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 10 E C -0.368 176.166 176.600 -0.110 0.000 1.038 10 E CA 0.007 56.474 56.400 0.111 0.000 1.011 10 E CB 0.246 30.034 29.700 0.147 0.000 1.118 10 E HN 0.481 nan 8.360 nan 0.000 0.451 11 Q N -0.294 119.358 119.800 -0.247 0.000 2.456 11 Q HA 0.364 4.704 4.340 -0.000 0.000 0.284 11 Q C -1.284 174.304 176.000 -0.686 0.000 1.061 11 Q CA -0.905 54.639 55.803 -0.432 0.000 0.799 11 Q CB 1.673 30.200 28.738 -0.352 0.000 1.445 11 Q HN 0.108 nan 8.270 nan 0.000 0.411 12 Y N 0.457 120.578 120.300 -0.299 0.000 2.309 12 Y HA 0.324 4.874 4.550 0.000 0.000 0.327 12 Y C -0.125 175.508 175.900 -0.444 0.000 1.172 12 Y CA 0.081 58.064 58.100 -0.194 0.000 1.280 12 Y CB 0.729 39.291 38.460 0.170 0.000 1.234 12 Y HN 0.509 nan 8.280 nan 0.000 0.512 13 H N -1.025 118.139 119.070 0.156 0.000 2.622 13 H HA 0.476 5.032 4.556 -0.000 0.000 0.363 13 H C -0.355 174.684 175.328 -0.481 0.000 1.151 13 H CA -1.044 54.910 56.048 -0.156 0.000 1.184 13 H CB 1.433 31.023 29.762 -0.286 0.000 1.643 13 H HN 0.650 nan 8.280 nan 0.000 0.531 14 S N 1.333 116.470 115.700 -0.939 0.000 2.624 14 S HA 0.025 4.495 4.470 -0.000 0.000 0.263 14 S C 1.316 175.564 174.600 -0.587 0.000 1.287 14 S CA -0.708 56.621 58.200 -1.450 0.000 0.990 14 S CB 0.874 63.262 63.200 -1.353 0.000 0.950 14 S HN 0.595 nan 8.310 nan 0.000 0.561 15 L N 1.558 122.475 121.223 -0.510 0.000 2.043 15 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 15 L C 2.249 178.946 176.870 -0.287 0.000 1.075 15 L CA 2.205 56.855 54.840 -0.316 0.000 0.752 15 L CB -1.344 40.536 42.059 -0.299 0.000 0.891 15 L HN 0.949 nan 8.230 nan 0.000 0.432 16 N N -1.030 117.580 118.700 -0.149 0.000 2.142 16 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 16 N C 1.854 177.410 175.510 0.078 0.000 1.023 16 N CA 1.132 54.227 53.050 0.075 0.000 0.852 16 N CB 0.065 38.573 38.487 0.036 0.000 0.998 16 N HN 0.448 nan 8.380 nan 0.000 0.424 17 E N 1.306 121.487 120.200 -0.032 0.000 2.110 17 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 17 E C 1.952 178.607 176.600 0.091 0.000 0.988 17 E CA 0.999 57.415 56.400 0.027 0.000 0.804 17 E CB -0.296 29.398 29.700 -0.009 0.000 0.745 17 E HN 0.444 nan 8.360 nan 0.000 0.458 18 I N -0.148 120.432 120.570 0.016 0.000 2.286 18 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 18 I C 1.699 177.973 176.117 0.262 0.000 1.115 18 I CA 0.851 62.207 61.300 0.094 0.000 1.392 18 I CB -0.297 37.651 38.000 -0.088 0.000 1.065 18 I HN 0.170 nan 8.210 nan 0.000 0.418 19 Y N 1.182 121.598 120.300 0.192 0.000 2.128 19 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 19 Y C 3.048 179.039 175.900 0.152 0.000 1.154 19 Y CA 1.532 59.756 58.100 0.207 0.000 1.149 19 Y CB -0.943 37.626 38.460 0.182 0.000 0.976 19 Y HN 0.281 nan 8.280 nan 0.000 0.505 20 S N -1.985 113.891 115.700 0.293 0.000 2.470 20 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 20 S C 1.790 176.467 174.600 0.128 0.000 1.006 20 S CA 0.406 58.703 58.200 0.162 0.000 0.934 20 S CB -1.067 62.204 63.200 0.118 0.000 0.778 20 S HN 0.603 nan 8.310 nan 0.000 0.517 21 W N 2.623 123.929 121.300 0.011 0.000 2.358 21 W HA 0.055 4.715 4.660 -0.000 0.000 0.303 21 W C 1.594 178.113 176.519 0.001 0.000 1.208 21 W CA 1.019 58.346 57.345 -0.031 0.000 1.274 21 W CB -0.371 29.087 29.460 -0.002 0.000 1.138 21 W HN 0.217 nan 8.180 nan 0.000 0.515 22 I N 0.832 121.375 120.570 -0.044 0.000 2.264 22 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 22 I C 2.370 178.294 176.117 -0.320 0.000 1.111 22 I CA 1.473 62.582 61.300 -0.319 0.000 1.382 22 I CB -0.539 37.451 38.000 -0.017 0.000 1.060 22 I HN 0.005 nan 8.210 nan 0.000 0.418 23 E N 0.440 120.536 120.200 -0.173 0.000 2.047 23 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 23 E C 2.421 178.915 176.600 -0.176 0.000 0.987 23 E CA 0.964 57.274 56.400 -0.149 0.000 0.799 23 E CB -0.482 29.174 29.700 -0.073 0.000 0.752 23 E HN 0.291 nan 8.360 nan 0.000 0.449 24 V N 1.412 121.208 119.914 -0.198 0.000 2.233 24 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 24 V C 2.468 178.422 176.094 -0.234 0.000 1.050 24 V CA 2.048 64.228 62.300 -0.201 0.000 1.010 24 V CB -0.494 31.207 31.823 -0.204 0.000 0.637 24 V HN 0.214 nan 8.190 nan 0.000 0.444 25 M N -0.177 119.185 119.600 -0.397 0.000 2.108 25 M HA -0.202 4.278 4.480 -0.000 0.000 0.257 25 M C 2.235 178.455 176.300 -0.133 0.000 1.071 25 M CA 2.351 57.463 55.300 -0.313 0.000 1.093 25 M CB -1.065 31.085 32.600 -0.751 0.000 1.345 25 M HN 0.401 nan 8.290 nan 0.000 0.403 26 T N -1.380 113.058 114.554 -0.194 0.000 2.985 26 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 26 T C 1.558 176.205 174.700 -0.090 0.000 1.076 26 T CA 1.467 63.495 62.100 -0.120 0.000 1.135 26 T CB -0.053 68.729 68.868 -0.143 0.000 0.890 26 T HN 0.582 nan 8.240 nan 0.000 0.480 27 E N -0.069 120.062 120.200 -0.114 0.000 2.318 27 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 27 E C 2.187 178.698 176.600 -0.148 0.000 0.998 27 E CA 0.538 56.871 56.400 -0.111 0.000 0.859 27 E CB -0.062 29.573 29.700 -0.107 0.000 0.812 27 E HN 0.292 nan 8.360 nan 0.000 0.492 28 R N -0.928 119.459 120.500 -0.187 0.000 2.112 28 R HA 0.077 4.417 4.340 -0.000 0.000 0.216 28 R C 0.065 176.006 176.300 -0.597 0.000 1.080 28 R CA 0.889 56.756 56.100 -0.387 0.000 0.996 28 R CB 0.210 30.260 30.300 -0.417 0.000 0.902 28 R HN 0.192 nan 8.270 nan 0.000 0.449 29 Y N 0.194 120.433 120.300 -0.101 0.000 2.553 29 Y HA 0.334 4.884 4.550 -0.000 0.000 0.369 29 Y C -1.853 173.998 175.900 -0.082 0.000 0.964 29 Y CA -2.373 55.673 58.100 -0.090 0.000 1.156 29 Y CB 1.486 39.890 38.460 -0.093 0.000 1.218 29 Y HN 0.122 nan 8.280 nan 0.000 0.630 30 P HA -0.116 nan 4.420 nan 0.000 0.225 30 P C 0.424 177.727 177.300 0.005 0.000 1.148 30 P CA 1.438 64.531 63.100 -0.012 0.000 0.779 30 P CB 0.638 32.315 31.700 -0.039 0.000 0.780 31 D N -1.512 118.895 120.400 0.012 0.000 2.355 31 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 31 D C 1.951 178.251 176.300 0.001 0.000 1.010 31 D CA 0.713 54.715 54.000 0.004 0.000 0.875 31 D CB 0.109 40.904 40.800 -0.008 0.000 0.966 31 D HN 0.227 nan 8.370 nan 0.000 0.512 32 M N 0.028 119.640 119.600 0.020 0.000 2.556 32 M HA 0.057 4.537 4.480 -0.000 0.000 0.264 32 M C 0.710 177.013 176.300 0.005 0.000 1.163 32 M CA 0.391 55.680 55.300 -0.019 0.000 1.186 32 M CB 1.436 33.998 32.600 -0.064 0.000 1.321 32 M HN -0.238 nan 8.290 nan 0.000 0.485 33 V N 1.717 121.646 119.914 0.025 0.000 2.378 33 V HA 0.373 4.493 4.120 -0.000 0.000 0.288 33 V C -1.098 175.008 176.094 0.020 0.000 1.016 33 V CA -0.481 61.831 62.300 0.019 0.000 0.840 33 V CB 1.453 33.262 31.823 -0.023 0.000 0.994 33 V HN 0.285 nan 8.190 nan 0.000 0.431 34 E N 6.148 126.379 120.200 0.051 0.000 2.158 34 E HA 0.359 4.709 4.350 -0.000 0.000 0.271 34 E C -0.832 175.804 176.600 0.060 0.000 0.911 34 E CA -0.816 55.619 56.400 0.057 0.000 0.767 34 E CB 1.464 31.224 29.700 0.100 0.000 1.120 34 E HN 0.768 nan 8.360 nan 0.000 0.405 35 K N 5.655 126.060 120.400 0.007 0.000 2.276 35 K HA 0.268 4.588 4.320 -0.000 0.000 0.283 35 K C -0.769 175.873 176.600 0.070 0.000 1.044 35 K CA -0.263 56.009 56.287 -0.025 0.000 0.944 35 K CB 0.482 32.874 32.500 -0.181 0.000 1.012 35 K HN 0.572 nan 8.250 nan 0.000 0.472 36 I N 3.571 124.229 120.570 0.147 0.000 2.466 36 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 36 I C -0.568 175.771 176.117 0.368 0.000 1.026 36 I CA -1.000 60.442 61.300 0.237 0.000 1.078 36 I CB 1.652 39.788 38.000 0.226 0.000 1.249 36 I HN 0.656 nan 8.210 nan 0.000 0.429 37 H N 6.627 125.886 119.070 0.313 0.000 2.652 37 H HA 0.382 4.938 4.556 -0.000 0.000 0.298 37 H C 0.600 176.042 175.328 0.190 0.000 1.076 37 H CA -0.292 55.944 56.048 0.314 0.000 1.360 37 H CB 0.961 30.894 29.762 0.284 0.000 1.421 37 H HN 0.615 nan 8.280 nan 0.000 0.464 38 I N 1.646 122.134 120.570 -0.137 0.000 4.139 38 I HA 0.590 4.760 4.170 -0.000 0.000 0.335 38 I C 0.723 176.787 176.117 -0.088 0.000 1.327 38 I CA 0.259 61.556 61.300 -0.005 0.000 1.112 38 I CB 0.690 38.713 38.000 0.038 0.000 1.058 38 I HN 0.673 nan 8.210 nan 0.000 0.396 39 G N 0.452 109.021 108.800 -0.385 0.000 2.336 39 G HA2 0.416 4.376 3.960 -0.000 0.000 0.286 39 G HA3 0.416 4.376 3.960 -0.000 0.000 0.286 39 G C -1.622 173.137 174.900 -0.234 0.000 1.269 39 G CA -0.352 44.632 45.100 -0.193 0.000 0.873 39 G HN 0.055 nan 8.290 nan 0.000 0.494 40 S N -0.464 115.212 115.700 -0.042 0.000 2.541 40 S HA 0.750 5.220 4.470 -0.000 0.000 0.280 40 S C 0.410 175.041 174.600 0.050 0.000 1.112 40 S CA 0.056 58.262 58.200 0.010 0.000 0.925 40 S CB 1.580 64.807 63.200 0.046 0.000 1.067 40 S HN 1.607 nan 8.310 nan 0.000 0.479 41 S N 1.822 117.584 115.700 0.103 0.000 2.627 41 S HA 0.160 4.630 4.470 -0.000 0.000 0.254 41 S C 0.959 175.653 174.600 0.157 0.000 1.309 41 S CA -0.134 58.161 58.200 0.159 0.000 0.975 41 S CB -0.132 63.214 63.200 0.245 0.000 0.982 41 S HN 0.778 nan 8.310 nan 0.000 0.584 42 Y N 0.729 121.067 120.300 0.063 0.000 2.242 42 Y HA 0.055 4.605 4.550 -0.000 0.000 0.291 42 Y C 2.103 178.015 175.900 0.019 0.000 1.137 42 Y CA 1.865 59.979 58.100 0.024 0.000 1.181 42 Y CB -0.284 38.180 38.460 0.007 0.000 0.989 42 Y HN 0.801 nan 8.280 nan 0.000 0.527 43 E N 0.517 120.823 120.200 0.176 0.000 2.494 43 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 43 E C 0.011 176.524 176.600 -0.145 0.000 1.074 43 E CA 0.308 56.731 56.400 0.038 0.000 0.867 43 E CB 0.171 30.012 29.700 0.235 0.000 0.924 43 E HN 0.198 nan 8.360 nan 0.000 0.502 44 K N -1.009 119.339 120.400 -0.085 0.000 3.338 44 K HA -0.186 4.134 4.320 -0.000 0.000 0.292 44 K C -1.034 175.465 176.600 -0.169 0.000 1.268 44 K CA 0.731 56.938 56.287 -0.134 0.000 0.853 44 K CB -2.650 29.732 32.500 -0.196 0.000 1.342 44 K HN 0.280 nan 8.250 nan 0.000 0.501 45 Y N 1.731 122.061 120.300 0.049 0.000 2.301 45 Y HA 0.246 4.796 4.550 -0.000 0.000 0.325 45 Y C -1.438 174.478 175.900 0.027 0.000 1.203 45 Y CA -1.968 56.172 58.100 0.067 0.000 1.255 45 Y CB 0.496 39.063 38.460 0.177 0.000 1.232 45 Y HN -0.059 nan 8.280 nan 0.000 0.501 46 P HA 0.048 nan 4.420 nan 0.000 0.271 46 P C -1.170 175.980 177.300 -0.250 0.000 1.216 46 P CA -0.142 62.873 63.100 -0.143 0.000 0.776 46 P CB 0.929 32.425 31.700 -0.340 0.000 0.881 47 L N 4.482 125.460 121.223 -0.408 0.000 2.272 47 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 47 L C -0.112 176.563 176.870 -0.324 0.000 1.032 47 L CA -0.608 54.074 54.840 -0.264 0.000 0.810 47 L CB -0.366 41.610 42.059 -0.137 0.000 1.205 47 L HN 0.299 nan 8.230 nan 0.000 0.422 48 Y N 2.471 122.818 120.300 0.078 0.000 2.377 48 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 48 Y C 0.142 176.038 175.900 -0.006 0.000 1.011 48 Y CA -1.088 57.051 58.100 0.065 0.000 1.093 48 Y CB 1.998 40.551 38.460 0.156 0.000 1.201 48 Y HN 0.197 nan 8.280 nan 0.000 0.455 49 V N 5.175 125.159 119.914 0.117 0.000 2.459 49 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 49 V C -0.288 175.838 176.094 0.053 0.000 1.029 49 V CA -0.969 61.302 62.300 -0.049 0.000 0.874 49 V CB 1.560 33.179 31.823 -0.340 0.000 0.985 49 V HN 0.553 nan 8.190 nan 0.000 0.438 50 L N 4.675 125.933 121.223 0.057 0.000 2.264 50 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 50 L C 0.227 177.205 176.870 0.179 0.000 1.044 50 L CA -0.405 54.495 54.840 0.099 0.000 0.807 50 L CB 1.063 43.169 42.059 0.078 0.000 1.192 50 L HN 0.586 nan 8.230 nan 0.000 0.425 51 K N 3.181 123.725 120.400 0.240 0.000 2.297 51 K HA 0.470 4.790 4.320 -0.000 0.000 0.286 51 K C -1.106 175.583 176.600 0.147 0.000 1.053 51 K CA -0.413 56.035 56.287 0.267 0.000 0.940 51 K CB 1.034 33.743 32.500 0.348 0.000 1.019 51 K HN 0.371 nan 8.250 nan 0.000 0.475 52 V N 3.954 123.951 119.914 0.139 0.000 2.487 52 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 52 V C -1.033 175.150 176.094 0.149 0.000 1.028 52 V CA -0.618 61.773 62.300 0.151 0.000 0.860 52 V CB 1.297 33.267 31.823 0.246 0.000 0.991 52 V HN 0.981 nan 8.190 nan 0.000 0.427 53 S N 2.661 118.400 115.700 0.065 0.000 2.578 53 S HA 0.405 4.875 4.470 -0.000 0.000 0.285 53 S C -1.092 173.470 174.600 -0.064 0.000 1.126 53 S CA -1.087 57.131 58.200 0.029 0.000 0.878 53 S CB 1.608 64.822 63.200 0.023 0.000 1.091 53 S HN 0.445 nan 8.310 nan 0.000 0.450 54 K N 2.451 122.772 120.400 -0.132 0.000 2.349 54 K HA 0.384 4.704 4.320 -0.000 0.000 0.288 54 K C -0.148 176.410 176.600 -0.071 0.000 1.058 54 K CA -0.764 55.395 56.287 -0.213 0.000 0.953 54 K CB 0.027 32.310 32.500 -0.361 0.000 0.997 54 K HN 0.706 nan 8.250 nan 0.000 0.477 55 K N 2.329 122.697 120.400 -0.052 0.000 2.322 55 K HA 0.095 4.415 4.320 -0.000 0.000 0.283 55 K C 0.690 177.292 176.600 0.003 0.000 1.042 55 K CA -0.083 56.197 56.287 -0.012 0.000 0.958 55 K CB 0.433 32.929 32.500 -0.006 0.000 0.984 55 K HN 0.933 nan 8.250 nan 0.000 0.473 56 E N 0.931 121.139 120.200 0.013 0.000 2.068 56 E HA 0.018 4.368 4.350 -0.000 0.000 0.172 56 E C 0.320 176.931 176.600 0.019 0.000 0.875 56 E CA -0.306 56.106 56.400 0.020 0.000 1.299 56 E CB 0.103 29.822 29.700 0.032 0.000 2.459 56 E HN 0.313 nan 8.360 nan 0.000 0.729 57 R N 1.425 121.929 120.500 0.007 0.000 1.664 57 R HA 0.637 4.977 4.340 -0.000 0.000 0.112 57 R C 1.017 177.319 176.300 0.003 0.000 0.720 57 R CA 0.504 56.602 56.100 -0.003 0.000 1.864 57 R CB -0.093 30.200 30.300 -0.012 0.000 1.040 57 R HN 0.150 nan 8.270 nan 0.000 0.700 58 A N 0.417 123.233 122.820 -0.006 0.000 5.471 58 A HA -0.309 4.011 4.320 -0.000 0.000 0.292 58 A C -0.471 177.129 177.584 0.026 0.000 2.024 58 A CA 1.381 53.424 52.037 0.010 0.000 0.716 58 A CB -1.409 17.606 19.000 0.025 0.000 1.221 58 A HN 0.635 nan 8.150 nan 0.000 0.364 59 K N -0.984 119.450 120.400 0.057 0.000 6.691 59 K HA -0.103 4.217 4.320 -0.000 0.000 0.741 59 K C -0.457 176.254 176.600 0.186 0.000 2.096 59 K CA 1.159 57.499 56.287 0.088 0.000 1.671 59 K CB -1.052 31.493 32.500 0.075 0.000 1.891 59 K HN 0.842 nan 8.250 nan 0.000 0.314 60 N N 1.134 119.915 118.700 0.134 0.000 2.445 60 N HA 0.608 5.348 4.740 -0.000 0.000 0.264 60 N C -0.365 175.103 175.510 -0.070 0.000 1.227 60 N CA 0.229 53.364 53.050 0.141 0.000 0.963 60 N CB 1.236 39.768 38.487 0.075 0.000 1.188 60 N HN 0.604 nan 8.380 nan 0.000 0.491 61 A N 0.600 123.230 122.820 -0.317 0.000 2.374 61 A HA 0.590 4.910 4.320 -0.000 0.000 0.317 61 A C -0.548 176.909 177.584 -0.213 0.000 1.094 61 A CA -0.657 51.100 52.037 -0.467 0.000 0.765 61 A CB 1.278 19.747 19.000 -0.884 0.000 1.268 61 A HN 0.684 nan 8.150 nan 0.000 0.438 62 M N 3.374 122.837 119.600 -0.227 0.000 2.336 62 M HA 0.455 4.935 4.480 -0.000 0.000 0.342 62 M C -1.187 175.265 176.300 0.252 0.000 1.128 62 M CA -0.539 54.799 55.300 0.065 0.000 1.016 62 M CB 1.064 33.723 32.600 0.099 0.000 1.665 62 M HN 0.834 nan 8.290 nan 0.000 0.445 63 W N 7.796 129.207 121.300 0.185 0.000 2.390 63 W HA 0.565 5.225 4.660 0.000 0.000 0.312 63 W C -2.307 174.211 176.519 -0.001 0.000 1.123 63 W CA -0.758 56.714 57.345 0.211 0.000 1.202 63 W CB 0.735 30.389 29.460 0.323 0.000 1.251 63 W HN 0.605 nan 8.180 nan 0.000 0.511 64 I N 6.382 126.638 120.570 -0.523 0.000 2.468 64 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 64 I C -0.741 174.947 176.117 -0.714 0.000 1.039 64 I CA -0.603 60.391 61.300 -0.511 0.000 1.074 64 I CB 1.848 39.620 38.000 -0.380 0.000 1.228 64 I HN 0.341 nan 8.210 nan 0.000 0.436 65 D N 5.183 125.334 120.400 -0.415 0.000 2.269 65 D HA 0.673 5.313 4.640 -0.000 0.000 0.244 65 D C -0.856 175.396 176.300 -0.079 0.000 0.992 65 D CA -0.371 53.519 54.000 -0.183 0.000 0.894 65 D CB 1.888 42.848 40.800 0.268 0.000 1.248 65 D HN 0.326 nan 8.370 nan 0.000 0.468 66 c N -0.127 118.438 118.600 -0.059 0.000 2.889 66 c HA 0.876 5.445 4.570 -0.000 0.000 0.307 66 c C 1.020 175.071 174.090 -0.065 0.000 1.251 66 c CA -0.003 56.295 56.329 -0.052 0.000 1.593 66 c CB 0.894 43.397 42.510 -0.010 0.000 2.104 66 c HN 1.108 nan 8.230 nan 0.000 0.476 67 G N 1.121 109.874 108.800 -0.079 0.000 2.160 67 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 67 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 67 G C 0.479 175.380 174.900 0.002 0.000 1.022 67 G CA 0.453 45.517 45.100 -0.060 0.000 0.741 67 G HN 0.800 nan 8.290 nan 0.000 0.508 68 I N -0.561 119.976 120.570 -0.054 0.000 2.286 68 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 68 I C 1.333 177.442 176.117 -0.013 0.000 1.115 68 I CA 1.173 62.453 61.300 -0.033 0.000 1.392 68 I CB -0.075 37.869 38.000 -0.093 0.000 1.065 68 I HN 0.392 nan 8.210 nan 0.000 0.418 69 H N -0.903 118.250 119.070 0.139 0.000 2.504 69 H HA 0.350 4.906 4.556 -0.000 0.000 0.322 69 H C 0.943 176.385 175.328 0.191 0.000 1.055 69 H CA -0.210 55.937 56.048 0.164 0.000 1.231 69 H CB 1.710 31.581 29.762 0.181 0.000 1.417 69 H HN 0.076 nan 8.280 nan 0.000 0.472 70 A N 3.904 126.948 122.820 0.374 0.000 1.940 70 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 70 A C 2.142 180.030 177.584 0.507 0.000 1.176 70 A CA 1.578 53.897 52.037 0.470 0.000 0.631 70 A CB -0.288 19.033 19.000 0.534 0.000 0.814 70 A HN 0.860 nan 8.150 nan 0.000 0.446 71 R N 0.056 120.690 120.500 0.224 0.000 2.299 71 R HA 0.086 4.426 4.340 -0.000 0.000 0.197 71 R C -0.263 176.070 176.300 0.054 0.000 0.971 71 R CA 0.662 56.770 56.100 0.012 0.000 1.030 71 R CB -0.283 29.755 30.300 -0.435 0.000 0.932 71 R HN 0.474 nan 8.270 nan 0.000 0.477 72 E N 1.208 121.559 120.200 0.253 0.000 2.148 72 E HA -0.021 4.328 4.350 -0.000 0.000 0.308 72 E C -0.278 176.612 176.600 0.483 0.000 1.278 72 E CA -0.478 56.158 56.400 0.394 0.000 1.368 72 E CB -0.041 29.898 29.700 0.398 0.000 1.229 72 E HN 0.332 nan 8.360 nan 0.000 0.494 73 W N 0.526 121.923 121.300 0.162 0.000 2.331 73 W HA -0.189 4.471 4.660 -0.000 0.000 0.291 73 W C 1.811 178.497 176.519 0.278 0.000 1.214 73 W CA 0.220 57.666 57.345 0.168 0.000 1.228 73 W CB -0.529 28.779 29.460 -0.253 0.000 1.135 73 W HN 0.437 nan 8.180 nan 0.000 0.537 74 I N -0.045 120.837 120.570 0.519 0.000 2.454 74 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 74 I C 2.604 178.938 176.117 0.363 0.000 1.156 74 I CA 1.968 63.559 61.300 0.485 0.000 1.433 74 I CB -0.797 37.419 38.000 0.361 0.000 1.082 74 I HN -0.109 nan 8.210 nan 0.000 0.432 75 S N 0.523 116.405 115.700 0.303 0.000 2.357 75 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 75 S C -0.225 174.479 174.600 0.173 0.000 1.031 75 S CA 1.233 59.561 58.200 0.213 0.000 0.982 75 S CB -1.161 62.115 63.200 0.126 0.000 0.853 75 S HN 0.286 nan 8.310 nan 0.000 0.458 76 P HA 0.080 nan 4.420 nan 0.000 0.218 76 P C 1.363 178.696 177.300 0.055 0.000 1.149 76 P CA 1.425 64.509 63.100 -0.027 0.000 0.817 76 P CB -0.250 31.284 31.700 -0.277 0.000 0.785 77 A N -1.280 121.644 122.820 0.173 0.000 2.019 77 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 77 A C 2.020 179.727 177.584 0.204 0.000 1.164 77 A CA 1.185 53.322 52.037 0.168 0.000 0.644 77 A CB -1.759 17.366 19.000 0.208 0.000 0.805 77 A HN 0.178 nan 8.150 nan 0.000 0.449 78 F N -0.116 119.907 119.950 0.123 0.000 2.128 78 F HA -0.156 4.371 4.527 -0.000 0.000 0.295 78 F C 2.400 178.328 175.800 0.212 0.000 1.100 78 F CA 1.501 59.589 58.000 0.146 0.000 1.260 78 F CB -0.699 38.351 39.000 0.084 0.000 1.009 78 F HN 0.257 nan 8.300 nan 0.000 0.476 79 c N 0.426 119.051 118.600 0.042 0.000 2.413 79 c HA -0.163 4.407 4.570 -0.000 0.000 0.276 79 c C 2.709 176.802 174.090 0.005 0.000 1.248 79 c CA 0.928 57.231 56.329 -0.043 0.000 1.742 79 c CB -1.418 41.099 42.510 0.012 0.000 2.017 79 c HN 0.511 nan 8.230 nan 0.000 0.481 80 L N -0.325 120.876 121.223 -0.037 0.000 2.083 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 80 L C 2.291 179.313 176.870 0.253 0.000 1.083 80 L CA 1.611 56.381 54.840 -0.116 0.000 0.752 80 L CB -0.958 40.831 42.059 -0.450 0.000 0.899 80 L HN 0.603 nan 8.230 nan 0.000 0.433 81 W N -0.713 120.579 121.300 -0.013 0.000 2.363 81 W HA -0.292 4.368 4.660 -0.000 0.000 0.296 81 W C 2.458 178.836 176.519 -0.235 0.000 1.212 81 W CA 1.448 58.733 57.345 -0.102 0.000 1.260 81 W CB -0.450 28.931 29.460 -0.130 0.000 1.131 81 W HN 0.243 nan 8.180 nan 0.000 0.530 82 F N 0.993 120.782 119.950 -0.267 0.000 2.031 82 F HA -0.253 4.274 4.527 0.000 0.000 0.295 82 F C 2.315 178.003 175.800 -0.186 0.000 1.133 82 F CA 2.777 60.580 58.000 -0.327 0.000 1.188 82 F CB -0.911 37.783 39.000 -0.510 0.000 0.974 82 F HN -0.330 nan 8.300 nan 0.000 0.473 83 V N 0.688 120.757 119.914 0.259 0.000 2.332 83 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 83 V C 2.714 178.806 176.094 -0.004 0.000 1.055 83 V CA 2.044 64.464 62.300 0.200 0.000 1.038 83 V CB -1.704 30.366 31.823 0.410 0.000 0.651 83 V HN 0.616 nan 8.190 nan 0.000 0.450 84 G N -1.207 107.611 108.800 0.030 0.000 2.432 84 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 84 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 84 G C 1.821 176.427 174.900 -0.490 0.000 1.135 84 G CA 1.220 46.149 45.100 -0.285 0.000 0.767 84 G HN 0.524 nan 8.290 nan 0.000 0.550 85 S N -0.417 114.995 115.700 -0.480 0.000 2.387 85 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 85 S C 2.625 177.178 174.600 -0.079 0.000 1.041 85 S CA 1.004 59.018 58.200 -0.310 0.000 0.959 85 S CB -0.069 62.931 63.200 -0.333 0.000 0.843 85 S HN 0.434 nan 8.310 nan 0.000 0.488 86 V N -0.173 119.611 119.914 -0.217 0.000 2.548 86 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 86 V C 2.065 178.079 176.094 -0.134 0.000 1.055 86 V CA 2.078 64.299 62.300 -0.133 0.000 1.065 86 V CB -1.484 30.075 31.823 -0.439 0.000 0.681 86 V HN 0.387 nan 8.190 nan 0.000 0.462 87 T N -0.785 113.601 114.554 -0.281 0.000 2.867 87 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 87 T C 1.533 175.992 174.700 -0.401 0.000 1.057 87 T CA 2.285 64.105 62.100 -0.468 0.000 1.136 87 T CB -0.307 68.099 68.868 -0.769 0.000 0.874 87 T HN 0.815 nan 8.240 nan 0.000 0.466 88 Y N -1.050 118.993 120.300 -0.429 0.000 2.522 88 Y HA 0.235 4.785 4.550 -0.000 0.000 0.277 88 Y C 1.145 176.742 175.900 -0.504 0.000 1.104 88 Y CA 0.380 58.220 58.100 -0.433 0.000 1.260 88 Y CB 0.393 38.503 38.460 -0.584 0.000 1.151 88 Y HN 0.222 nan 8.280 nan 0.000 0.539 89 Y N -1.043 119.151 120.300 -0.176 0.000 2.457 89 Y HA 0.066 4.616 4.550 -0.000 0.000 0.263 89 Y C -0.015 175.748 175.900 -0.228 0.000 1.164 89 Y CA -0.493 57.404 58.100 -0.338 0.000 1.274 89 Y CB -0.262 37.676 38.460 -0.869 0.000 1.097 89 Y HN 0.041 nan 8.280 nan 0.000 0.523 90 Y N 1.140 121.372 120.300 -0.113 0.000 2.620 90 Y HA 0.298 4.848 4.550 -0.000 0.000 0.330 90 Y C 1.340 177.191 175.900 -0.081 0.000 1.186 90 Y CA 0.698 58.763 58.100 -0.058 0.000 1.467 90 Y CB 0.418 38.838 38.460 -0.067 0.000 1.262 90 Y HN 0.367 nan 8.280 nan 0.000 0.550 91 G N 4.566 112.950 108.800 -0.693 0.000 2.162 91 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 91 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 91 G C 0.757 175.529 174.900 -0.213 0.000 0.976 91 G CA 0.716 45.554 45.100 -0.435 0.000 0.655 91 G HN 0.685 nan 8.290 nan 0.000 0.533 92 K N -0.899 119.405 120.400 -0.160 0.000 2.502 92 K HA 0.208 4.528 4.320 -0.000 0.000 0.211 92 K C -0.035 176.555 176.600 -0.017 0.000 1.259 92 K CA 0.021 56.262 56.287 -0.076 0.000 0.983 92 K CB 0.920 33.381 32.500 -0.065 0.000 1.054 92 K HN 0.265 nan 8.250 nan 0.000 0.572 93 E N 0.913 121.102 120.200 -0.018 0.000 2.290 93 E HA 0.123 4.473 4.350 -0.000 0.000 0.274 93 E C -0.371 176.249 176.600 0.034 0.000 0.889 93 E CA -0.245 56.181 56.400 0.044 0.000 0.760 93 E CB 2.361 32.144 29.700 0.138 0.000 1.206 93 E HN -0.082 nan 8.360 nan 0.000 0.419 94 K N 2.980 123.385 120.400 0.008 0.000 2.044 94 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 94 K C 1.811 178.398 176.600 -0.021 0.000 1.049 94 K CA 1.462 57.735 56.287 -0.023 0.000 0.927 94 K CB 0.113 32.603 32.500 -0.017 0.000 0.713 94 K HN 0.499 nan 8.250 nan 0.000 0.443 95 M N -0.035 119.562 119.600 -0.005 0.000 2.099 95 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 95 M C 1.755 177.990 176.300 -0.109 0.000 1.067 95 M CA 1.846 57.099 55.300 -0.079 0.000 1.124 95 M CB -0.215 32.287 32.600 -0.164 0.000 1.353 95 M HN 0.286 nan 8.290 nan 0.000 0.410 96 H N -0.533 118.500 119.070 -0.062 0.000 2.421 96 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 96 H C 1.959 177.281 175.328 -0.010 0.000 1.087 96 H CA 2.161 58.179 56.048 -0.051 0.000 1.330 96 H CB -0.662 29.092 29.762 -0.014 0.000 1.388 96 H HN 0.410 nan 8.280 nan 0.000 0.526 97 T N 0.373 114.938 114.554 0.019 0.000 2.896 97 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 97 T C 1.741 176.405 174.700 -0.060 0.000 1.050 97 T CA 1.028 63.041 62.100 -0.146 0.000 1.140 97 T CB -0.075 68.575 68.868 -0.364 0.000 0.877 97 T HN 0.421 nan 8.240 nan 0.000 0.457 98 N N 1.324 119.938 118.700 -0.143 0.000 2.331 98 N HA 0.095 4.835 4.740 -0.000 0.000 0.180 98 N C 1.870 177.119 175.510 -0.435 0.000 1.019 98 N CA 0.433 53.247 53.050 -0.394 0.000 0.881 98 N CB -0.442 37.809 38.487 -0.393 0.000 0.972 98 N HN 0.316 nan 8.380 nan 0.000 0.435 99 L N 0.828 122.014 121.223 -0.062 0.000 1.963 99 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 99 L C 2.155 179.250 176.870 0.375 0.000 1.076 99 L CA 1.370 56.338 54.840 0.214 0.000 0.772 99 L CB -0.412 41.731 42.059 0.140 0.000 0.892 99 L HN 0.149 nan 8.230 nan 0.000 0.435 100 L N -0.809 120.610 121.223 0.326 0.000 2.313 100 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 100 L C 2.567 179.560 176.870 0.205 0.000 1.119 100 L CA 0.693 55.723 54.840 0.317 0.000 0.809 100 L CB -0.398 41.803 42.059 0.237 0.000 0.933 100 L HN 0.311 nan 8.230 nan 0.000 0.449 101 K N -0.393 120.098 120.400 0.152 0.000 2.057 101 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 101 K C 2.167 178.849 176.600 0.138 0.000 1.050 101 K CA 1.251 57.597 56.287 0.098 0.000 0.935 101 K CB 0.031 32.525 32.500 -0.011 0.000 0.715 101 K HN 0.282 nan 8.250 nan 0.000 0.439 102 H N -0.411 118.724 119.070 0.109 0.000 2.357 102 H HA 0.106 4.662 4.556 -0.000 0.000 0.301 102 H C 0.625 175.954 175.328 0.001 0.000 1.082 102 H CA 1.172 57.256 56.048 0.060 0.000 1.342 102 H CB 0.064 29.873 29.762 0.079 0.000 1.389 102 H HN 0.184 nan 8.280 nan 0.000 0.511 103 M N -0.101 119.542 119.600 0.072 0.000 2.569 103 M HA 0.201 4.681 4.480 -0.000 0.000 0.279 103 M C -1.085 175.036 176.300 -0.299 0.000 1.253 103 M CA -0.870 54.316 55.300 -0.191 0.000 0.867 103 M CB 2.909 35.227 32.600 -0.471 0.000 1.727 103 M HN -0.164 nan 8.290 nan 0.000 0.467 104 D N 0.921 121.132 120.400 -0.315 0.000 2.313 104 D HA 0.549 5.189 4.640 -0.000 0.000 0.247 104 D C -1.326 174.583 176.300 -0.652 0.000 1.094 104 D CA 0.450 54.264 54.000 -0.310 0.000 0.925 104 D CB 0.864 41.558 40.800 -0.177 0.000 1.188 104 D HN 0.204 nan 8.370 nan 0.000 0.430 105 F N 0.680 120.557 119.950 -0.123 0.000 2.518 105 F HA 0.271 4.798 4.527 -0.000 0.000 0.323 105 F C -0.421 175.255 175.800 -0.207 0.000 1.129 105 F CA -0.989 56.934 58.000 -0.127 0.000 0.920 105 F CB 1.106 40.125 39.000 0.032 0.000 1.160 105 F HN 0.102 nan 8.300 nan 0.000 0.440 106 Y N 4.351 124.754 120.300 0.173 0.000 2.367 106 Y HA 0.478 5.028 4.550 -0.000 0.000 0.342 106 Y C -0.173 175.561 175.900 -0.276 0.000 0.979 106 Y CA -1.073 57.060 58.100 0.056 0.000 1.161 106 Y CB 0.612 39.246 38.460 0.291 0.000 1.155 106 Y HN 0.223 nan 8.280 nan 0.000 0.503 107 I N 5.344 125.836 120.570 -0.130 0.000 2.382 107 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 107 I C -0.389 175.545 176.117 -0.306 0.000 1.002 107 I CA -0.936 60.187 61.300 -0.295 0.000 1.135 107 I CB 1.537 39.457 38.000 -0.133 0.000 1.288 107 I HN 0.652 nan 8.210 nan 0.000 0.448 108 M N 9.199 128.515 119.600 -0.474 0.000 2.103 108 M HA 0.369 4.849 4.480 -0.000 0.000 0.350 108 M C -1.906 174.320 176.300 -0.125 0.000 1.100 108 M CA -1.443 53.694 55.300 -0.272 0.000 1.042 108 M CB 1.649 34.063 32.600 -0.310 0.000 1.368 108 M HN 0.121 nan 8.290 nan 0.000 0.404 109 P HA -0.041 nan 4.420 nan 0.000 0.218 109 P C -0.608 176.633 177.300 -0.099 0.000 1.149 109 P CA 0.795 63.876 63.100 -0.030 0.000 0.817 109 P CB 0.182 31.916 31.700 0.057 0.000 0.785 110 V N -0.911 118.953 119.914 -0.084 0.000 2.610 110 V HA 0.093 4.213 4.120 -0.000 0.000 0.298 110 V C 0.922 177.004 176.094 -0.019 0.000 1.067 110 V CA -0.400 61.825 62.300 -0.125 0.000 0.894 110 V CB 2.205 33.886 31.823 -0.237 0.000 1.015 110 V HN -0.308 nan 8.190 nan 0.000 0.432 111 V N 2.278 122.209 119.914 0.029 0.000 2.426 111 V HA 0.068 4.188 4.120 -0.000 0.000 0.242 111 V C 1.299 177.458 176.094 0.109 0.000 1.036 111 V CA 1.147 63.510 62.300 0.104 0.000 1.044 111 V CB -0.121 31.804 31.823 0.169 0.000 0.688 111 V HN 0.858 nan 8.190 nan 0.000 0.462 112 N N 1.515 120.284 118.700 0.115 0.000 3.298 112 N HA 0.065 4.805 4.740 -0.000 0.000 0.292 112 N C 1.000 176.621 175.510 0.186 0.000 1.271 112 N CA 0.283 53.433 53.050 0.167 0.000 1.184 112 N CB 0.650 39.264 38.487 0.211 0.000 1.452 112 N HN 0.285 nan 8.380 nan 0.000 0.534 113 V N -1.028 118.969 119.914 0.138 0.000 2.407 113 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 113 V C 1.419 177.588 176.094 0.124 0.000 1.055 113 V CA 1.538 63.901 62.300 0.105 0.000 1.049 113 V CB -0.335 31.520 31.823 0.054 0.000 0.662 113 V HN 0.208 nan 8.190 nan 0.000 0.455 114 D N 1.862 122.367 120.400 0.176 0.000 2.097 114 D HA -0.066 4.574 4.640 -0.000 0.000 0.195 114 D C 2.291 178.714 176.300 0.205 0.000 0.989 114 D CA 2.054 56.167 54.000 0.188 0.000 0.827 114 D CB -0.852 40.084 40.800 0.227 0.000 0.966 114 D HN 0.565 nan 8.370 nan 0.000 0.456 115 G N -0.380 108.584 108.800 0.274 0.000 2.402 115 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 115 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 115 G C 1.598 176.765 174.900 0.445 0.000 1.162 115 G CA 0.502 45.838 45.100 0.394 0.000 0.777 115 G HN 0.242 nan 8.290 nan 0.000 0.539 116 Y N 1.601 122.055 120.300 0.256 0.000 2.165 116 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 116 Y C 2.361 178.413 175.900 0.254 0.000 1.155 116 Y CA 1.933 60.177 58.100 0.240 0.000 1.164 116 Y CB -0.336 38.180 38.460 0.094 0.000 0.978 116 Y HN 0.293 nan 8.280 nan 0.000 0.513 117 D N -1.448 118.997 120.400 0.076 0.000 2.178 117 D HA -0.230 4.410 4.640 -0.000 0.000 0.202 117 D C 1.992 178.355 176.300 0.104 0.000 0.974 117 D CA 1.082 55.056 54.000 -0.043 0.000 0.841 117 D CB -0.537 40.201 40.800 -0.104 0.000 0.953 117 D HN 0.444 nan 8.370 nan 0.000 0.478 118 Y N 0.676 120.993 120.300 0.028 0.000 2.256 118 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 118 Y C 2.375 178.318 175.900 0.071 0.000 1.155 118 Y CA 2.146 60.242 58.100 -0.007 0.000 1.203 118 Y CB -0.606 37.761 38.460 -0.155 0.000 0.980 118 Y HN 0.121 nan 8.280 nan 0.000 0.530 119 T N -4.258 110.434 114.554 0.230 0.000 2.985 119 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 119 T C 1.570 176.405 174.700 0.224 0.000 1.076 119 T CA 0.954 63.191 62.100 0.230 0.000 1.135 119 T CB -0.771 68.353 68.868 0.426 0.000 0.890 119 T HN 0.432 nan 8.240 nan 0.000 0.480 120 W N 2.042 123.358 121.300 0.028 0.000 2.476 120 W HA 0.338 4.998 4.660 -0.000 0.000 0.281 120 W C 2.480 179.014 176.519 0.024 0.000 1.230 120 W CA 0.392 57.763 57.345 0.044 0.000 1.287 120 W CB 0.164 29.504 29.460 -0.201 0.000 1.108 120 W HN 0.233 nan 8.180 nan 0.000 0.567 121 K N -1.194 119.289 120.400 0.138 0.000 2.365 121 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 121 K C 1.627 178.152 176.600 -0.125 0.000 1.079 121 K CA 0.525 56.828 56.287 0.026 0.000 0.979 121 K CB 0.374 32.888 32.500 0.024 0.000 0.929 121 K HN -0.160 nan 8.250 nan 0.000 0.523 122 K N -0.151 120.054 120.400 -0.325 0.000 2.485 122 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 122 K C -0.359 175.995 176.600 -0.410 0.000 1.344 122 K CA 0.451 56.463 56.287 -0.458 0.000 0.948 122 K CB 0.649 32.674 32.500 -0.792 0.000 1.454 122 K HN -0.094 nan 8.250 nan 0.000 0.502 123 D N 0.694 120.789 120.400 -0.507 0.000 2.386 123 D HA 0.164 4.804 4.640 -0.000 0.000 0.247 123 D C 0.453 176.753 176.300 0.001 0.000 1.336 123 D CA -0.154 53.742 54.000 -0.174 0.000 0.976 123 D CB 1.394 42.184 40.800 -0.017 0.000 1.257 123 D HN -0.243 nan 8.370 nan 0.000 0.570 124 R N 2.927 123.416 120.500 -0.018 0.000 2.237 124 R HA 0.095 4.435 4.340 -0.000 0.000 0.219 124 R C 1.012 177.280 176.300 -0.052 0.000 1.080 124 R CA 1.194 57.250 56.100 -0.074 0.000 0.995 124 R CB -0.158 30.024 30.300 -0.196 0.000 0.875 124 R HN 0.376 nan 8.270 nan 0.000 0.462 125 M N -0.211 119.418 119.600 0.048 0.000 2.560 125 M HA 0.196 4.676 4.480 -0.000 0.000 0.297 125 M C -0.879 175.485 176.300 0.107 0.000 1.201 125 M CA -0.138 55.178 55.300 0.027 0.000 0.973 125 M CB 0.395 33.019 32.600 0.041 0.000 1.401 125 M HN 0.110 nan 8.290 nan 0.000 0.497 126 W N 0.411 121.734 121.300 0.038 0.000 2.375 126 W HA 0.302 4.962 4.660 -0.000 0.000 0.336 126 W C 0.763 177.320 176.519 0.064 0.000 1.160 126 W CA -0.169 57.242 57.345 0.109 0.000 1.266 126 W CB 1.047 30.690 29.460 0.304 0.000 1.195 126 W HN 0.237 nan 8.180 nan 0.000 0.599 127 R N 2.102 122.314 120.500 -0.481 0.000 2.561 127 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 127 R C 0.063 176.304 176.300 -0.100 0.000 0.885 127 R CA 0.068 56.023 56.100 -0.240 0.000 1.002 127 R CB 0.312 30.404 30.300 -0.348 0.000 1.432 127 R HN 0.298 nan 8.270 nan 0.000 0.651 128 K N 1.696 121.843 120.400 -0.421 0.000 2.179 128 K HA 0.126 4.446 4.320 -0.000 0.000 0.238 128 K C 0.147 176.964 176.600 0.363 0.000 1.033 128 K CA -0.541 55.737 56.287 -0.015 0.000 0.926 128 K CB 0.385 32.805 32.500 -0.135 0.000 1.151 128 K HN 0.148 nan 8.250 nan 0.000 0.492 129 N N 0.479 119.363 118.700 0.307 0.000 2.327 129 N HA 0.025 4.765 4.740 -0.000 0.000 0.285 129 N C 0.046 175.743 175.510 0.311 0.000 1.299 129 N CA 0.107 53.335 53.050 0.297 0.000 0.944 129 N CB 0.327 38.918 38.487 0.173 0.000 1.067 129 N HN 0.330 nan 8.380 nan 0.000 0.514 130 R N -0.910 119.651 120.500 0.102 0.000 2.668 130 R HA 0.187 4.527 4.340 -0.000 0.000 0.435 130 R C -0.197 175.930 176.300 -0.288 0.000 1.059 130 R CA -0.345 55.715 56.100 -0.065 0.000 1.073 130 R CB -0.548 29.669 30.300 -0.139 0.000 1.401 130 R HN 0.763 nan 8.270 nan 0.000 0.590 131 S N 0.371 115.794 115.700 -0.461 0.000 2.603 131 S HA 0.451 4.920 4.470 -0.000 0.000 0.268 131 S C 0.090 174.214 174.600 -0.793 0.000 1.317 131 S CA -0.590 56.860 58.200 -1.251 0.000 1.012 131 S CB 1.317 63.991 63.200 -0.877 0.000 0.926 131 S HN 0.192 nan 8.310 nan 0.000 0.539 132 L N 2.259 122.952 121.223 -0.882 0.000 2.381 132 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 132 L C -0.877 175.814 176.870 -0.299 0.000 0.988 132 L CA -0.310 54.333 54.840 -0.328 0.000 0.824 132 L CB 1.537 43.532 42.059 -0.107 0.000 1.263 132 L HN 0.842 nan 8.230 nan 0.000 0.410 133 H N 2.536 121.602 119.070 -0.007 0.000 2.502 133 H HA 0.261 4.817 4.556 -0.000 0.000 0.338 133 H C -0.771 174.587 175.328 0.050 0.000 1.155 133 H CA -0.623 55.456 56.048 0.051 0.000 1.237 133 H CB 1.799 31.609 29.762 0.081 0.000 1.534 133 H HN 0.639 nan 8.280 nan 0.000 0.523 134 E N 2.107 122.421 120.200 0.191 0.000 2.417 134 E HA -0.085 4.265 4.350 -0.000 0.000 0.261 134 E C -0.060 176.601 176.600 0.101 0.000 1.000 134 E CA 0.011 56.483 56.400 0.121 0.000 0.919 134 E CB 0.149 29.917 29.700 0.113 0.000 0.955 134 E HN 0.528 nan 8.360 nan 0.000 0.455 135 K N 1.339 121.779 120.400 0.066 0.000 3.553 135 K HA -0.165 4.155 4.320 -0.000 0.000 0.303 135 K C -0.735 175.883 176.600 0.029 0.000 1.327 135 K CA 0.541 56.855 56.287 0.045 0.000 0.983 135 K CB -1.738 30.791 32.500 0.048 0.000 1.275 135 K HN 0.544 nan 8.250 nan 0.000 0.453 136 N N 0.744 119.463 118.700 0.032 0.000 2.497 136 N HA 0.298 5.038 4.740 -0.000 0.000 0.271 136 N C 1.158 176.648 175.510 -0.033 0.000 1.142 136 N CA 0.732 53.769 53.050 -0.021 0.000 0.965 136 N CB 1.366 39.838 38.487 -0.025 0.000 1.077 136 N HN 0.264 nan 8.380 nan 0.000 0.462 137 A N 1.390 124.176 122.820 -0.056 0.000 2.014 137 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 137 A C 0.635 178.197 177.584 -0.036 0.000 1.163 137 A CA 0.753 52.767 52.037 -0.038 0.000 0.652 137 A CB 0.051 19.028 19.000 -0.038 0.000 0.808 137 A HN 0.622 nan 8.150 nan 0.000 0.449 138 c N -2.131 116.428 118.600 -0.068 0.000 2.848 138 c HA 0.620 5.190 4.570 -0.000 0.000 0.317 138 c C 0.037 174.113 174.090 -0.024 0.000 1.260 138 c CA -0.826 55.482 56.329 -0.035 0.000 1.656 138 c CB 1.743 44.227 42.510 -0.043 0.000 2.174 138 c HN 0.208 nan 8.230 nan 0.000 0.479 139 V N 2.223 122.171 119.914 0.056 0.000 2.432 139 V HA 0.773 4.893 4.120 -0.000 0.000 0.275 139 V C 0.523 176.750 176.094 0.222 0.000 1.043 139 V CA 0.923 63.270 62.300 0.077 0.000 0.925 139 V CB 0.596 32.432 31.823 0.021 0.000 0.985 139 V HN 1.389 nan 8.190 nan 0.000 0.466 140 G N 3.545 112.446 108.800 0.167 0.000 2.885 140 G HA2 0.014 3.974 3.960 -0.000 0.000 0.685 140 G HA3 0.014 3.974 3.960 -0.000 0.000 0.685 140 G C -0.629 174.443 174.900 0.286 0.000 1.216 140 G CA -0.593 44.662 45.100 0.259 0.000 0.790 140 G HN 0.737 nan 8.290 nan 0.000 0.631 141 T N 1.626 116.333 114.554 0.256 0.000 2.888 141 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 141 T C -0.296 174.486 174.700 0.136 0.000 1.017 141 T CA -0.438 61.800 62.100 0.229 0.000 1.022 141 T CB 1.829 70.772 68.868 0.124 0.000 1.013 141 T HN 0.676 nan 8.240 nan 0.000 0.465 142 D N 2.424 122.886 120.400 0.102 0.000 2.344 142 D HA 0.101 4.741 4.640 -0.000 0.000 0.253 142 D C 1.262 177.658 176.300 0.161 0.000 1.255 142 D CA -0.208 53.883 54.000 0.151 0.000 0.894 142 D CB 0.440 41.322 40.800 0.138 0.000 1.067 142 D HN 0.425 nan 8.370 nan 0.000 0.492 143 L N 3.403 124.734 121.223 0.180 0.000 2.191 143 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 143 L C 1.701 178.723 176.870 0.253 0.000 1.103 143 L CA 0.627 55.548 54.840 0.135 0.000 0.769 143 L CB -0.345 41.797 42.059 0.139 0.000 0.908 143 L HN 0.335 nan 8.230 nan 0.000 0.438 144 N N 0.188 119.062 118.700 0.289 0.000 2.449 144 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 144 N C 1.176 176.883 175.510 0.328 0.000 1.161 144 N CA 0.402 53.660 53.050 0.346 0.000 0.863 144 N CB 0.252 38.909 38.487 0.283 0.000 0.980 144 N HN 0.147 nan 8.380 nan 0.000 0.458 145 R N -0.976 119.680 120.500 0.259 0.000 2.535 145 R HA 0.208 4.548 4.340 -0.000 0.000 0.323 145 R C 0.467 176.914 176.300 0.245 0.000 0.979 145 R CA -0.098 56.116 56.100 0.189 0.000 1.120 145 R CB -0.128 30.201 30.300 0.047 0.000 1.306 145 R HN 0.268 nan 8.270 nan 0.000 0.540 146 N N 0.201 119.038 118.700 0.228 0.000 2.236 146 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 146 N C -0.487 174.979 175.510 -0.072 0.000 1.114 146 N CA -0.060 53.065 53.050 0.125 0.000 0.859 146 N CB 0.435 38.850 38.487 -0.120 0.000 0.982 146 N HN -0.087 nan 8.380 nan 0.000 0.493 147 F N 0.974 120.949 119.950 0.041 0.000 2.382 147 F HA 0.319 4.846 4.527 -0.000 0.000 0.331 147 F C 1.200 176.929 175.800 -0.117 0.000 1.121 147 F CA -0.772 57.128 58.000 -0.167 0.000 1.183 147 F CB 0.901 39.814 39.000 -0.146 0.000 1.207 147 F HN -0.087 nan 8.300 nan 0.000 0.555 148 A N 1.961 124.683 122.820 -0.164 0.000 3.074 148 A HA 0.267 4.587 4.320 -0.000 0.000 0.251 148 A C 1.083 178.800 177.584 0.221 0.000 1.695 148 A CA 0.362 52.350 52.037 -0.080 0.000 1.343 148 A CB -1.269 17.635 19.000 -0.160 0.000 1.078 148 A HN 0.794 nan 8.150 nan 0.000 0.644 149 S N 0.470 116.351 115.700 0.302 0.000 2.240 149 S HA -0.074 4.396 4.470 -0.000 0.000 0.154 149 S C 1.094 175.701 174.600 0.012 0.000 1.332 149 S CA 0.805 59.169 58.200 0.273 0.000 2.219 149 S CB -0.669 62.744 63.200 0.354 0.000 0.433 149 S HN 0.687 nan 8.310 nan 0.000 0.355 150 H N -0.361 118.573 119.070 -0.227 0.000 2.522 150 H HA -0.176 4.380 4.556 -0.000 0.000 0.323 150 H C -0.244 175.087 175.328 0.006 0.000 1.011 150 H CA 1.119 57.105 56.048 -0.103 0.000 1.135 150 H CB -1.924 27.758 29.762 -0.134 0.000 1.439 150 H HN 0.635 nan 8.280 nan 0.000 0.392 151 W N 0.115 121.403 121.300 -0.020 0.000 2.295 151 W HA 0.156 4.816 4.660 -0.000 0.000 0.335 151 W C 1.009 177.534 176.519 0.009 0.000 1.351 151 W CA 0.814 58.160 57.345 0.001 0.000 1.273 151 W CB 0.272 29.719 29.460 -0.021 0.000 1.214 151 W HN 0.435 nan 8.180 nan 0.000 0.563 152 c N 5.138 123.167 118.600 -0.952 0.000 4.259 152 c HA -0.175 4.395 4.570 -0.000 0.000 0.294 152 c C 1.420 175.309 174.090 -0.336 0.000 1.459 152 c CA 0.767 56.591 56.329 -0.841 0.000 2.016 152 c CB -2.191 39.533 42.510 -1.311 0.000 1.274 152 c HN 1.065 nan 8.230 nan 0.000 0.792 153 G N -0.413 108.293 108.800 -0.158 0.000 2.494 153 G HA2 0.392 4.352 3.960 -0.000 0.000 0.270 153 G HA3 0.392 4.352 3.960 -0.000 0.000 0.270 153 G C -0.146 174.709 174.900 -0.074 0.000 1.423 153 G CA 0.180 45.244 45.100 -0.060 0.000 1.055 153 G HN 0.771 nan 8.290 nan 0.000 0.536 154 E N -0.336 119.828 120.200 -0.060 0.000 2.452 154 E HA 0.309 4.659 4.350 -0.000 0.000 0.261 154 E C 1.070 177.666 176.600 -0.007 0.000 0.987 154 E CA 0.897 57.272 56.400 -0.043 0.000 0.926 154 E CB -0.033 29.638 29.700 -0.049 0.000 0.934 154 E HN 1.097 nan 8.360 nan 0.000 0.452 155 G N 2.102 110.914 108.800 0.019 0.000 2.159 155 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.227 155 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.227 155 G C -0.107 174.827 174.900 0.058 0.000 0.986 155 G CA 0.009 45.170 45.100 0.102 0.000 0.651 155 G HN 0.933 nan 8.290 nan 0.000 0.523 156 A N -1.208 121.594 122.820 -0.031 0.000 2.606 156 A HA 0.941 5.261 4.320 -0.000 0.000 0.293 156 A C -0.327 177.190 177.584 -0.113 0.000 1.082 156 A CA 0.545 52.532 52.037 -0.083 0.000 0.685 156 A CB 1.478 20.378 19.000 -0.167 0.000 1.284 156 A HN 1.612 nan 8.150 nan 0.000 0.408 157 S N -0.645 114.994 115.700 -0.102 0.000 2.532 157 S HA 0.592 5.062 4.470 -0.000 0.000 0.301 157 S C 0.809 175.394 174.600 -0.026 0.000 1.083 157 S CA 0.253 58.422 58.200 -0.051 0.000 1.025 157 S CB 1.363 64.566 63.200 0.005 0.000 1.056 157 S HN 1.687 nan 8.310 nan 0.000 0.494 158 S N 1.758 117.468 115.700 0.015 0.000 2.557 158 S HA 0.219 4.689 4.470 -0.000 0.000 0.223 158 S C 0.467 175.210 174.600 0.238 0.000 0.969 158 S CA -0.278 57.983 58.200 0.102 0.000 0.927 158 S CB 0.059 63.263 63.200 0.007 0.000 0.806 158 S HN 0.557 nan 8.310 nan 0.000 0.489 159 S N 1.967 117.756 115.700 0.149 0.000 2.457 159 S HA 0.396 4.866 4.470 -0.000 0.000 0.289 159 S C 1.203 175.689 174.600 -0.191 0.000 1.163 159 S CA -0.067 58.124 58.200 -0.014 0.000 1.078 159 S CB 1.217 64.401 63.200 -0.026 0.000 0.987 159 S HN 0.463 nan 8.310 nan 0.000 0.482 160 S N 3.329 118.687 115.700 -0.571 0.000 2.447 160 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 160 S C 1.510 175.886 174.600 -0.373 0.000 1.006 160 S CA 0.788 58.392 58.200 -0.992 0.000 0.957 160 S CB -0.864 61.843 63.200 -0.823 0.000 0.773 160 S HN 0.763 nan 8.310 nan 0.000 0.507 161 c N 1.957 120.438 118.600 -0.198 0.000 2.576 161 c HA 0.394 4.964 4.570 -0.000 0.000 0.267 161 c C 1.560 175.606 174.090 -0.073 0.000 1.364 161 c CA -0.472 55.799 56.329 -0.096 0.000 1.723 161 c CB -1.714 40.759 42.510 -0.062 0.000 1.778 161 c HN 0.642 nan 8.230 nan 0.000 0.572 162 S N 1.057 116.721 115.700 -0.060 0.000 2.565 162 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 162 S C 1.204 175.778 174.600 -0.044 0.000 1.326 162 S CA -0.137 58.043 58.200 -0.034 0.000 1.045 162 S CB 0.490 63.694 63.200 0.007 0.000 0.918 162 S HN 0.417 nan 8.310 nan 0.000 0.505 163 E N 2.887 123.034 120.200 -0.087 0.000 2.401 163 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 163 E C 1.068 177.623 176.600 -0.075 0.000 1.023 163 E CA 0.827 57.147 56.400 -0.133 0.000 0.859 163 E CB -0.175 29.436 29.700 -0.149 0.000 0.780 163 E HN 0.802 nan 8.360 nan 0.000 0.523 164 I N -2.652 117.904 120.570 -0.023 0.000 3.654 164 I HA 0.211 4.381 4.170 -0.000 0.000 0.337 164 I C 0.024 176.159 176.117 0.031 0.000 1.568 164 I CA -1.026 60.279 61.300 0.008 0.000 1.115 164 I CB -0.315 37.686 38.000 0.003 0.000 1.300 164 I HN -0.268 nan 8.210 nan 0.000 0.471 165 Y N 2.652 122.912 120.300 -0.066 0.000 2.717 165 Y HA -0.004 4.546 4.550 -0.000 0.000 0.330 165 Y C 1.455 177.327 175.900 -0.047 0.000 1.217 165 Y CA -0.496 57.565 58.100 -0.064 0.000 1.506 165 Y CB 0.916 39.350 38.460 -0.043 0.000 1.268 165 Y HN 0.593 nan 8.280 nan 0.000 0.561 166 c N 4.153 122.345 118.600 -0.681 0.000 2.791 166 c HA 0.725 5.295 4.570 -0.000 0.000 0.270 166 c C 0.993 174.794 174.090 -0.481 0.000 1.257 166 c CA 0.081 56.097 56.329 -0.521 0.000 1.699 166 c CB -1.460 40.621 42.510 -0.715 0.000 1.904 166 c HN 1.427 nan 8.230 nan 0.000 0.603 167 G N 0.929 109.011 108.800 -1.195 0.000 2.631 167 G HA2 0.011 3.971 3.960 -0.000 0.000 0.504 167 G HA3 0.011 3.971 3.960 -0.000 0.000 0.504 167 G C 0.367 175.050 174.900 -0.362 0.000 1.306 167 G CA 0.452 45.138 45.100 -0.690 0.000 0.897 167 G HN 1.008 nan 8.290 nan 0.000 0.520 168 T N -2.394 111.947 114.554 -0.355 0.000 3.035 168 T HA 0.474 4.824 4.350 -0.000 0.000 0.259 168 T C 0.746 175.518 174.700 0.120 0.000 1.078 168 T CA 2.088 64.108 62.100 -0.133 0.000 1.132 168 T CB -0.100 68.578 68.868 -0.317 0.000 0.900 168 T HN 2.060 nan 8.240 nan 0.000 0.480 169 Y N -2.569 117.676 120.300 -0.092 0.000 2.779 169 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 169 Y C -3.505 171.892 175.900 -0.838 0.000 1.252 169 Y CA -3.071 54.698 58.100 -0.552 0.000 1.072 169 Y CB 0.029 38.266 38.460 -0.372 0.000 1.343 169 Y HN -0.312 nan 8.280 nan 0.000 0.450 170 P HA 0.138 nan 4.420 nan 0.000 0.267 170 P C -0.687 176.365 177.300 -0.414 0.000 1.209 170 P CA 1.064 63.602 63.100 -0.937 0.000 0.763 170 P CB 0.416 31.574 31.700 -0.904 0.000 0.816 171 E N 0.631 120.571 120.200 -0.433 0.000 2.957 171 E HA -0.211 4.139 4.350 -0.000 0.000 0.287 171 E C 0.887 177.295 176.600 -0.320 0.000 0.976 171 E CA 0.728 56.908 56.400 -0.367 0.000 0.907 171 E CB -1.618 27.914 29.700 -0.280 0.000 1.456 171 E HN 0.618 nan 8.360 nan 0.000 0.421 172 S N -0.541 114.815 115.700 -0.574 0.000 2.474 172 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 172 S C 0.739 175.205 174.600 -0.224 0.000 0.997 172 S CA 0.567 58.306 58.200 -0.768 0.000 0.949 172 S CB 0.241 62.770 63.200 -1.117 0.000 0.766 172 S HN 0.184 nan 8.310 nan 0.000 0.517 173 E N 2.370 122.469 120.200 -0.170 0.000 2.249 173 E HA 0.289 4.639 4.350 -0.000 0.000 0.280 173 E C -1.800 174.772 176.600 -0.046 0.000 1.016 173 E CA -2.892 53.477 56.400 -0.051 0.000 0.830 173 E CB 1.022 30.691 29.700 -0.051 0.000 1.081 173 E HN 0.163 nan 8.360 nan 0.000 0.395 174 P HA -0.167 nan 4.420 nan 0.000 0.218 174 P C 0.519 177.828 177.300 0.014 0.000 1.148 174 P CA 1.282 64.403 63.100 0.035 0.000 0.822 174 P CB 0.562 32.313 31.700 0.085 0.000 0.784 175 E N -0.267 119.946 120.200 0.022 0.000 2.072 175 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 175 E C 2.189 178.780 176.600 -0.014 0.000 0.985 175 E CA 0.739 57.160 56.400 0.034 0.000 0.801 175 E CB -1.175 28.569 29.700 0.073 0.000 0.750 175 E HN 0.036 nan 8.360 nan 0.000 0.452 176 V N 1.009 120.835 119.914 -0.146 0.000 2.307 176 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 176 V C 2.224 178.134 176.094 -0.306 0.000 1.045 176 V CA 1.737 63.795 62.300 -0.403 0.000 1.024 176 V CB -0.386 30.976 31.823 -0.769 0.000 0.651 176 V HN 0.145 nan 8.190 nan 0.000 0.449 177 K N 1.077 121.352 120.400 -0.209 0.000 2.074 177 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 177 K C 2.033 178.607 176.600 -0.042 0.000 1.048 177 K CA 1.916 58.127 56.287 -0.127 0.000 0.926 177 K CB -0.720 31.741 32.500 -0.064 0.000 0.713 177 K HN 0.407 nan 8.250 nan 0.000 0.444 178 A N -0.122 122.697 122.820 -0.002 0.000 1.877 178 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 178 A C 2.340 179.992 177.584 0.113 0.000 1.186 178 A CA 1.860 53.931 52.037 0.057 0.000 0.620 178 A CB -0.812 18.215 19.000 0.045 0.000 0.822 178 A HN 0.122 nan 8.150 nan 0.000 0.443 179 V N -0.113 119.873 119.914 0.120 0.000 2.343 179 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 179 V C 3.033 179.201 176.094 0.124 0.000 1.051 179 V CA 1.945 64.350 62.300 0.175 0.000 1.036 179 V CB -1.209 30.794 31.823 0.301 0.000 0.654 179 V HN 0.615 nan 8.190 nan 0.000 0.451 180 A N -0.332 122.518 122.820 0.050 0.000 1.930 180 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 180 A C 1.994 179.639 177.584 0.102 0.000 1.175 180 A CA 1.859 53.866 52.037 -0.051 0.000 0.627 180 A CB -0.589 18.175 19.000 -0.392 0.000 0.815 180 A HN 0.510 nan 8.150 nan 0.000 0.443 181 D N -0.912 119.534 120.400 0.078 0.000 2.092 181 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 181 D C 1.621 178.002 176.300 0.135 0.000 0.994 181 D CA 1.449 55.511 54.000 0.103 0.000 0.828 181 D CB -0.478 40.379 40.800 0.094 0.000 0.963 181 D HN 0.456 nan 8.370 nan 0.000 0.450 182 F N 0.877 120.848 119.950 0.034 0.000 2.171 182 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 182 F C 2.131 177.924 175.800 -0.011 0.000 1.090 182 F CA 1.074 59.089 58.000 0.024 0.000 1.293 182 F CB -0.119 38.917 39.000 0.059 0.000 1.013 182 F HN -0.081 nan 8.300 nan 0.000 0.486 183 L N -0.249 121.045 121.223 0.118 0.000 2.093 183 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 183 L C 2.625 179.505 176.870 0.017 0.000 1.085 183 L CA 1.151 56.007 54.840 0.028 0.000 0.755 183 L CB -0.544 41.559 42.059 0.072 0.000 0.904 183 L HN 0.037 nan 8.230 nan 0.000 0.435 184 R N -0.433 120.130 120.500 0.104 0.000 2.075 184 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 184 R C 2.426 178.713 176.300 -0.022 0.000 1.126 184 R CA 1.225 57.365 56.100 0.066 0.000 0.963 184 R CB -0.289 30.086 30.300 0.126 0.000 0.858 184 R HN 0.254 nan 8.270 nan 0.000 0.435 185 R N 0.692 121.146 120.500 -0.075 0.000 2.096 185 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 185 R C 0.605 176.811 176.300 -0.156 0.000 1.127 185 R CA 1.270 57.300 56.100 -0.116 0.000 0.968 185 R CB 0.067 30.276 30.300 -0.152 0.000 0.861 185 R HN 0.209 nan 8.270 nan 0.000 0.440 186 N N 1.000 119.547 118.700 -0.255 0.000 2.321 186 N HA 0.001 4.741 4.740 -0.000 0.000 0.242 186 N C -0.014 175.492 175.510 -0.006 0.000 1.141 186 N CA -0.039 52.908 53.050 -0.171 0.000 0.864 186 N CB 0.659 38.901 38.487 -0.409 0.000 1.100 186 N HN 0.136 nan 8.380 nan 0.000 0.510 187 I N 1.832 122.393 120.570 -0.015 0.000 3.407 187 I HA -0.125 4.045 4.170 -0.000 0.000 0.308 187 I C 1.427 177.574 176.117 0.050 0.000 1.151 187 I CA 0.488 61.790 61.300 0.004 0.000 1.258 187 I CB -1.232 36.749 38.000 -0.032 0.000 1.021 187 I HN 0.259 nan 8.210 nan 0.000 0.543 188 H N 0.619 119.728 119.070 0.066 0.000 4.433 188 H HA -0.292 4.264 4.556 -0.000 0.000 0.219 188 H C 0.196 175.604 175.328 0.133 0.000 0.852 188 H CA 1.904 58.013 56.048 0.102 0.000 1.200 188 H CB -1.343 28.507 29.762 0.147 0.000 1.167 188 H HN 0.489 nan 8.280 nan 0.000 0.332 189 I N 0.889 121.526 120.570 0.111 0.000 2.336 189 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 189 I C 0.935 177.111 176.117 0.099 0.000 0.991 189 I CA -0.406 60.940 61.300 0.078 0.000 1.227 189 I CB 1.475 39.574 38.000 0.164 0.000 1.366 189 I HN -0.024 nan 8.210 nan 0.000 0.466 190 K N 4.433 124.902 120.400 0.114 0.000 2.412 190 K HA 0.457 4.777 4.320 -0.000 0.000 0.202 190 K C -0.204 176.551 176.600 0.258 0.000 1.102 190 K CA 0.101 56.486 56.287 0.162 0.000 1.027 190 K CB 1.359 33.948 32.500 0.148 0.000 0.931 190 K HN 0.631 nan 8.250 nan 0.000 0.557 191 A N 0.473 123.450 122.820 0.261 0.000 2.515 191 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 191 A C -2.021 175.806 177.584 0.405 0.000 1.059 191 A CA -0.618 51.632 52.037 0.355 0.000 0.698 191 A CB 1.272 20.464 19.000 0.320 0.000 1.289 191 A HN 0.132 nan 8.150 nan 0.000 0.404 192 Y N 1.722 122.204 120.300 0.303 0.000 2.361 192 Y HA 0.760 5.310 4.550 -0.000 0.000 0.337 192 Y C -1.195 174.912 175.900 0.345 0.000 0.965 192 Y CA -0.800 57.498 58.100 0.330 0.000 1.091 192 Y CB 1.373 39.961 38.460 0.213 0.000 1.182 192 Y HN 0.606 nan 8.280 nan 0.000 0.450 193 I N 4.789 125.230 120.570 -0.215 0.000 2.533 193 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 193 I C -0.829 175.045 176.117 -0.404 0.000 1.056 193 I CA -0.849 60.336 61.300 -0.192 0.000 1.057 193 I CB 2.224 40.075 38.000 -0.248 0.000 1.240 193 I HN 0.526 nan 8.210 nan 0.000 0.423 194 S N 6.956 122.590 115.700 -0.110 0.000 2.596 194 S HA 0.590 5.060 4.470 -0.000 0.000 0.318 194 S C -0.403 174.311 174.600 0.190 0.000 1.097 194 S CA -0.758 57.483 58.200 0.068 0.000 1.080 194 S CB 0.681 64.133 63.200 0.419 0.000 0.991 194 S HN 0.385 nan 8.310 nan 0.000 0.471 195 M N 5.268 124.874 119.600 0.010 0.000 2.216 195 M HA 0.459 4.939 4.480 -0.000 0.000 0.356 195 M C 0.075 176.348 176.300 -0.046 0.000 1.205 195 M CA 0.089 55.403 55.300 0.024 0.000 1.122 195 M CB 0.549 33.110 32.600 -0.065 0.000 1.571 195 M HN 0.715 nan 8.290 nan 0.000 0.464 196 H N -0.122 119.064 119.070 0.194 0.000 2.933 196 H HA 0.646 5.202 4.556 -0.000 0.000 0.310 196 H C -0.817 174.672 175.328 0.267 0.000 1.351 196 H CA -0.610 55.588 56.048 0.250 0.000 1.137 196 H CB 2.141 32.058 29.762 0.259 0.000 1.853 196 H HN 0.728 nan 8.280 nan 0.000 0.539 197 S N -0.236 115.742 115.700 0.464 0.000 2.615 197 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 197 S C -1.545 173.263 174.600 0.346 0.000 1.161 197 S CA -0.837 57.593 58.200 0.384 0.000 0.817 197 S CB 1.900 65.341 63.200 0.403 0.000 1.131 197 S HN 0.634 nan 8.310 nan 0.000 0.467 198 Y N -0.918 119.398 120.300 0.026 0.000 2.876 198 Y HA 0.888 5.438 4.550 -0.000 0.000 0.318 198 Y C 1.065 176.913 175.900 -0.087 0.000 1.275 198 Y CA -0.420 57.647 58.100 -0.055 0.000 1.144 198 Y CB 0.502 38.846 38.460 -0.194 0.000 1.376 198 Y HN 1.692 nan 8.280 nan 0.000 0.589 199 S N -2.393 113.347 115.700 0.066 0.000 1.934 199 S HA -0.230 4.240 4.470 -0.000 0.000 0.250 199 S C -0.392 174.103 174.600 -0.175 0.000 1.384 199 S CA 0.157 58.318 58.200 -0.065 0.000 1.104 199 S CB -2.425 60.667 63.200 -0.179 0.000 1.409 199 S HN 1.071 nan 8.310 nan 0.000 0.645 200 Q N 0.941 120.590 119.800 -0.253 0.000 2.449 200 Q HA -0.192 4.148 4.340 -0.000 0.000 0.351 200 Q C -0.461 175.315 176.000 -0.373 0.000 1.456 200 Q CA 1.575 56.968 55.803 -0.682 0.000 0.951 200 Q CB -1.549 26.594 28.738 -0.991 0.000 1.153 200 Q HN 1.007 nan 8.270 nan 0.000 0.341 201 K N -0.562 119.819 120.400 -0.032 0.000 2.548 201 K HA 0.780 5.100 4.320 -0.000 0.000 0.282 201 K C -1.115 175.554 176.600 0.114 0.000 1.006 201 K CA -1.116 55.224 56.287 0.088 0.000 0.892 201 K CB 1.737 34.231 32.500 -0.010 0.000 1.499 201 K HN 0.132 nan 8.250 nan 0.000 0.433 202 I N 2.134 122.759 120.570 0.092 0.000 2.382 202 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 202 I C -0.803 175.447 176.117 0.222 0.000 1.002 202 I CA -1.168 60.180 61.300 0.081 0.000 1.135 202 I CB 1.901 39.856 38.000 -0.075 0.000 1.288 202 I HN 0.308 nan 8.210 nan 0.000 0.448 203 V N 6.863 126.919 119.914 0.236 0.000 2.769 203 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 203 V C -0.409 175.804 176.094 0.198 0.000 1.058 203 V CA -0.543 61.790 62.300 0.055 0.000 0.952 203 V CB 1.809 33.612 31.823 -0.032 0.000 1.019 203 V HN 0.607 nan 8.190 nan 0.000 0.445 204 F N 1.700 121.658 119.950 0.012 0.000 2.664 204 F HA 0.847 5.374 4.527 -0.000 0.000 0.317 204 F C -3.089 172.546 175.800 -0.275 0.000 1.108 204 F CA -3.370 54.522 58.000 -0.180 0.000 0.957 204 F CB 0.795 39.612 39.000 -0.304 0.000 1.365 204 F HN 0.215 nan 8.300 nan 0.000 0.475 205 P HA 0.093 nan 4.420 nan 0.000 0.267 205 P C -1.383 175.647 177.300 -0.451 0.000 1.200 205 P CA 0.458 63.268 63.100 -0.483 0.000 0.772 205 P CB 0.176 31.260 31.700 -1.026 0.000 0.855 206 Y N -0.020 120.114 120.300 -0.278 0.000 2.453 206 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 206 Y C 1.700 177.396 175.900 -0.340 0.000 1.186 206 Y CA -0.059 57.785 58.100 -0.426 0.000 1.200 206 Y CB 1.334 39.423 38.460 -0.619 0.000 1.247 206 Y HN 0.259 nan 8.280 nan 0.000 0.482 207 S N -0.249 115.386 115.700 -0.108 0.000 2.524 207 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 207 S C 1.113 175.712 174.600 -0.002 0.000 1.040 207 S CA -0.067 58.091 58.200 -0.069 0.000 0.915 207 S CB -0.039 63.144 63.200 -0.028 0.000 0.831 207 S HN 0.730 nan 8.310 nan 0.000 0.492 208 Y N 0.923 121.257 120.300 0.057 0.000 2.523 208 Y HA 0.603 5.153 4.550 -0.000 0.000 0.279 208 Y C 0.648 176.529 175.900 -0.032 0.000 1.139 208 Y CA -0.512 57.606 58.100 0.031 0.000 1.296 208 Y CB -0.417 38.094 38.460 0.086 0.000 1.045 208 Y HN 0.110 nan 8.280 nan 0.000 0.538 209 S N -0.503 115.233 115.700 0.059 0.000 2.588 209 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 209 S C 0.234 174.828 174.600 -0.009 0.000 1.130 209 S CA -0.862 57.370 58.200 0.054 0.000 0.855 209 S CB 1.863 65.145 63.200 0.136 0.000 1.116 209 S HN 0.203 nan 8.310 nan 0.000 0.472 210 R N 1.107 121.606 120.500 -0.002 0.000 2.161 210 R HA 0.199 4.539 4.340 -0.000 0.000 0.213 210 R C 0.584 176.892 176.300 0.013 0.000 1.055 210 R CA 0.878 56.973 56.100 -0.008 0.000 0.996 210 R CB -0.080 30.212 30.300 -0.015 0.000 0.901 210 R HN 0.713 nan 8.270 nan 0.000 0.456 211 S N 1.185 116.912 115.700 0.045 0.000 2.576 211 S HA 0.182 4.652 4.470 -0.000 0.000 0.276 211 S C -0.155 174.523 174.600 0.130 0.000 1.339 211 S CA -0.870 57.372 58.200 0.070 0.000 1.039 211 S CB 0.932 64.186 63.200 0.091 0.000 0.902 211 S HN 0.260 nan 8.310 nan 0.000 0.516 212 R N 1.269 121.813 120.500 0.073 0.000 2.615 212 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 212 R C 0.069 176.433 176.300 0.105 0.000 1.081 212 R CA -0.620 55.514 56.100 0.056 0.000 1.154 212 R CB 0.076 30.306 30.300 -0.117 0.000 1.063 212 R HN 0.739 nan 8.270 nan 0.000 0.519 213 S N -0.120 115.546 115.700 -0.057 0.000 2.632 213 S HA 0.101 4.571 4.470 -0.000 0.000 0.271 213 S C 0.908 175.514 174.600 0.010 0.000 1.260 213 S CA -0.917 57.163 58.200 -0.201 0.000 1.010 213 S CB 1.846 64.536 63.200 -0.851 0.000 0.965 213 S HN 0.847 nan 8.310 nan 0.000 0.534 214 K N 0.691 121.143 120.400 0.088 0.000 2.127 214 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 214 K C 0.236 176.872 176.600 0.060 0.000 1.047 214 K CA 2.033 58.371 56.287 0.084 0.000 0.927 214 K CB -0.293 32.256 32.500 0.082 0.000 0.716 214 K HN 0.723 nan 8.250 nan 0.000 0.450 215 D N -0.737 119.698 120.400 0.059 0.000 2.427 215 D HA -0.026 4.613 4.640 -0.000 0.000 0.224 215 D C 0.854 177.105 176.300 -0.082 0.000 1.157 215 D CA 0.013 54.008 54.000 -0.009 0.000 0.828 215 D CB 0.182 40.972 40.800 -0.017 0.000 0.974 215 D HN 0.414 nan 8.370 nan 0.000 0.498 216 H N 1.702 120.706 119.070 -0.110 0.000 2.353 216 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 216 H C 1.965 177.200 175.328 -0.155 0.000 1.103 216 H CA 2.075 58.068 56.048 -0.092 0.000 1.293 216 H CB 0.441 30.218 29.762 0.026 0.000 1.372 216 H HN 0.108 nan 8.280 nan 0.000 0.501 217 E N -0.118 120.103 120.200 0.034 0.000 2.047 217 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 217 E C 2.324 178.853 176.600 -0.118 0.000 0.987 217 E CA 1.146 57.547 56.400 0.002 0.000 0.799 217 E CB -0.050 29.688 29.700 0.062 0.000 0.752 217 E HN 0.635 nan 8.360 nan 0.000 0.449 218 E N 0.065 120.204 120.200 -0.101 0.000 2.106 218 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 218 E C 2.084 178.577 176.600 -0.179 0.000 0.984 218 E CA 0.744 57.100 56.400 -0.073 0.000 0.806 218 E CB 0.030 29.744 29.700 0.023 0.000 0.750 218 E HN 0.307 nan 8.360 nan 0.000 0.458 219 L N 0.156 121.158 121.223 -0.367 0.000 2.093 219 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 219 L C 2.739 179.164 176.870 -0.741 0.000 1.085 219 L CA 0.909 55.422 54.840 -0.545 0.000 0.755 219 L CB -0.457 41.016 42.059 -0.976 0.000 0.904 219 L HN 0.147 nan 8.230 nan 0.000 0.435 220 S N 0.525 115.701 115.700 -0.872 0.000 2.359 220 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 220 S C 1.979 176.424 174.600 -0.258 0.000 1.035 220 S CA 1.451 59.353 58.200 -0.497 0.000 1.018 220 S CB -0.228 62.806 63.200 -0.276 0.000 0.876 220 S HN 0.299 nan 8.310 nan 0.000 0.448 221 L N 1.541 122.635 121.223 -0.214 0.000 2.083 221 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 221 L C 2.283 179.033 176.870 -0.201 0.000 1.083 221 L CA 1.539 56.280 54.840 -0.165 0.000 0.752 221 L CB -0.598 41.402 42.059 -0.097 0.000 0.899 221 L HN 0.233 nan 8.230 nan 0.000 0.433 222 V N -0.175 119.597 119.914 -0.236 0.000 2.358 222 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 222 V C 2.753 178.686 176.094 -0.268 0.000 1.047 222 V CA 1.560 63.687 62.300 -0.289 0.000 1.035 222 V CB -1.188 30.492 31.823 -0.238 0.000 0.658 222 V HN 0.601 nan 8.190 nan 0.000 0.452 223 A N -0.024 122.668 122.820 -0.213 0.000 1.902 223 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 223 A C 2.352 179.759 177.584 -0.295 0.000 1.181 223 A CA 1.863 53.779 52.037 -0.201 0.000 0.623 223 A CB -0.479 18.563 19.000 0.070 0.000 0.818 223 A HN 0.501 nan 8.150 nan 0.000 0.443 224 R N -0.246 120.013 120.500 -0.401 0.000 2.081 224 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 224 R C 2.177 178.383 176.300 -0.157 0.000 1.131 224 R CA 1.699 57.564 56.100 -0.391 0.000 0.960 224 R CB -0.321 29.773 30.300 -0.344 0.000 0.856 224 R HN 0.684 nan 8.270 nan 0.000 0.436 225 E N 0.221 120.335 120.200 -0.142 0.000 2.077 225 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 225 E C 2.081 178.673 176.600 -0.013 0.000 0.989 225 E CA 1.130 57.499 56.400 -0.052 0.000 0.800 225 E CB -0.123 29.538 29.700 -0.065 0.000 0.746 225 E HN 0.380 nan 8.360 nan 0.000 0.452 226 A N 1.083 123.836 122.820 -0.113 0.000 1.877 226 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 226 A C 2.538 180.037 177.584 -0.141 0.000 1.186 226 A CA 1.296 53.248 52.037 -0.141 0.000 0.620 226 A CB -0.782 18.066 19.000 -0.253 0.000 0.822 226 A HN 0.116 nan 8.150 nan 0.000 0.443 227 V N -1.291 118.543 119.914 -0.135 0.000 2.343 227 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 227 V C 2.287 178.381 176.094 0.000 0.000 1.051 227 V CA 2.178 64.428 62.300 -0.083 0.000 1.036 227 V CB -0.909 30.928 31.823 0.024 0.000 0.654 227 V HN 0.620 nan 8.190 nan 0.000 0.451 228 F N 1.357 121.254 119.950 -0.088 0.000 2.126 228 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 228 F C 2.279 178.047 175.800 -0.052 0.000 1.096 228 F CA 1.464 59.432 58.000 -0.053 0.000 1.255 228 F CB -0.522 38.446 39.000 -0.053 0.000 0.997 228 F HN 0.083 nan 8.300 nan 0.000 0.479 229 A N 0.410 123.253 122.820 0.040 0.000 1.908 229 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 229 A C 2.291 179.796 177.584 -0.131 0.000 1.181 229 A CA 2.031 54.039 52.037 -0.048 0.000 0.627 229 A CB -0.802 18.200 19.000 0.005 0.000 0.818 229 A HN 0.505 nan 8.150 nan 0.000 0.445 230 M N -0.971 118.549 119.600 -0.133 0.000 2.159 230 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 230 M C 1.960 178.198 176.300 -0.102 0.000 1.063 230 M CA 1.572 56.795 55.300 -0.128 0.000 1.110 230 M CB -0.515 31.954 32.600 -0.219 0.000 1.374 230 M HN 0.484 nan 8.290 nan 0.000 0.411 231 E N 0.369 120.483 120.200 -0.143 0.000 2.160 231 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 231 E C 1.677 178.159 176.600 -0.197 0.000 0.991 231 E CA 0.850 57.165 56.400 -0.142 0.000 0.810 231 E CB -0.270 29.306 29.700 -0.207 0.000 0.742 231 E HN 0.398 nan 8.360 nan 0.000 0.466 232 N N 1.369 119.900 118.700 -0.282 0.000 2.289 232 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 232 N C 1.729 177.127 175.510 -0.185 0.000 1.016 232 N CA 0.936 53.838 53.050 -0.247 0.000 0.872 232 N CB 0.048 38.389 38.487 -0.243 0.000 0.973 232 N HN 0.400 nan 8.380 nan 0.000 0.433 233 I N -3.922 116.530 120.570 -0.198 0.000 3.854 233 I HA 0.219 4.389 4.170 -0.000 0.000 0.312 233 I C -0.132 175.670 176.117 -0.525 0.000 1.273 233 I CA 0.186 61.297 61.300 -0.314 0.000 1.298 233 I CB 0.085 37.890 38.000 -0.325 0.000 1.071 233 I HN -0.095 nan 8.210 nan 0.000 0.428 234 H N 0.352 119.395 119.070 -0.045 0.000 2.949 234 H HA 0.337 4.893 4.556 -0.000 0.000 0.356 234 H C 0.269 175.583 175.328 -0.023 0.000 1.212 234 H CA -0.719 55.318 56.048 -0.019 0.000 1.136 234 H CB 0.946 30.715 29.762 0.012 0.000 1.869 234 H HN -0.105 nan 8.280 nan 0.000 0.556 235 N N -0.148 118.591 118.700 0.065 0.000 2.405 235 N HA -0.274 4.466 4.740 -0.000 0.000 0.224 235 N C 0.509 176.053 175.510 0.056 0.000 1.157 235 N CA 1.215 54.296 53.050 0.052 0.000 1.107 235 N CB -0.497 38.019 38.487 0.048 0.000 1.224 235 N HN 0.438 nan 8.380 nan 0.000 0.648 236 I N 1.263 121.887 120.570 0.089 0.000 2.529 236 I HA 0.053 4.222 4.170 -0.000 0.000 0.284 236 I C 0.663 176.852 176.117 0.120 0.000 1.082 236 I CA -0.193 61.168 61.300 0.101 0.000 1.406 236 I CB 0.670 38.766 38.000 0.160 0.000 1.405 236 I HN 0.129 nan 8.210 nan 0.000 0.548 237 R N 5.521 126.078 120.500 0.096 0.000 2.502 237 R HA 0.513 4.853 4.340 -0.000 0.000 0.300 237 R C -1.924 174.443 176.300 0.112 0.000 0.984 237 R CA -0.669 55.503 56.100 0.120 0.000 0.882 237 R CB 0.727 31.061 30.300 0.058 0.000 1.180 237 R HN 0.354 nan 8.270 nan 0.000 0.444 238 Y N 1.186 121.484 120.300 -0.002 0.000 2.403 238 Y HA 0.473 5.023 4.550 -0.000 0.000 0.323 238 Y C 0.907 176.819 175.900 0.020 0.000 1.226 238 Y CA -0.287 57.804 58.100 -0.014 0.000 1.235 238 Y CB 2.203 40.632 38.460 -0.052 0.000 1.248 238 Y HN 0.856 nan 8.280 nan 0.000 0.489 239 T N -1.047 113.568 114.554 0.102 0.000 2.870 239 T HA 0.696 5.046 4.350 -0.000 0.000 0.277 239 T C -0.908 173.824 174.700 0.052 0.000 1.000 239 T CA -0.728 61.368 62.100 -0.007 0.000 0.982 239 T CB 1.914 70.704 68.868 -0.130 0.000 1.249 239 T HN 0.772 nan 8.240 nan 0.000 0.589 240 H N -2.160 116.938 119.070 0.047 0.000 3.014 240 H HA 0.722 5.278 4.556 -0.000 0.000 0.337 240 H C -0.320 175.039 175.328 0.052 0.000 1.320 240 H CA -0.990 55.105 56.048 0.078 0.000 1.128 240 H CB 1.348 31.191 29.762 0.135 0.000 1.862 240 H HN 1.356 nan 8.280 nan 0.000 0.536 241 G N 0.216 109.067 108.800 0.086 0.000 2.336 241 G HA2 0.296 4.256 3.960 -0.000 0.000 0.300 241 G HA3 0.296 4.256 3.960 -0.000 0.000 0.300 241 G C -0.973 173.370 174.900 -0.928 0.000 1.375 241 G CA -0.387 44.598 45.100 -0.193 0.000 0.885 241 G HN 0.988 nan 8.290 nan 0.000 0.599 242 S N -0.654 114.491 115.700 -0.924 0.000 2.614 242 S HA 0.538 5.008 4.470 -0.000 0.000 0.265 242 S C 1.752 176.067 174.600 -0.475 0.000 1.303 242 S CA 0.704 58.331 58.200 -0.955 0.000 1.000 242 S CB 1.435 64.393 63.200 -0.403 0.000 0.935 242 S HN 2.089 nan 8.310 nan 0.000 0.551 243 G N 0.639 109.217 108.800 -0.369 0.000 2.443 243 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 243 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 243 G C 1.448 176.228 174.900 -0.201 0.000 1.131 243 G CA 0.687 45.641 45.100 -0.243 0.000 0.775 243 G HN 1.003 nan 8.290 nan 0.000 0.547 244 S N 0.245 115.844 115.700 -0.167 0.000 2.515 244 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 244 S C 1.640 176.170 174.600 -0.115 0.000 0.987 244 S CA 0.909 59.038 58.200 -0.119 0.000 0.936 244 S CB -0.028 63.128 63.200 -0.073 0.000 0.766 244 S HN 0.547 nan 8.310 nan 0.000 0.528 245 E N 1.966 122.084 120.200 -0.137 0.000 2.482 245 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 245 E C 0.970 177.498 176.600 -0.121 0.000 1.047 245 E CA 0.421 56.753 56.400 -0.113 0.000 0.869 245 E CB 0.087 29.718 29.700 -0.116 0.000 0.836 245 E HN 0.759 nan 8.360 nan 0.000 0.520 246 S N -0.436 115.170 115.700 -0.157 0.000 2.671 246 S HA 0.116 4.586 4.470 -0.000 0.000 0.272 246 S C 1.130 175.650 174.600 -0.133 0.000 1.174 246 S CA -0.793 57.306 58.200 -0.168 0.000 1.004 246 S CB 0.941 63.987 63.200 -0.256 0.000 1.077 246 S HN -0.083 nan 8.310 nan 0.000 0.553 247 L N -0.011 121.157 121.223 -0.092 0.000 1.970 247 L HA 0.084 4.423 4.340 -0.000 0.000 0.212 247 L C 0.843 177.765 176.870 0.086 0.000 1.071 247 L CA 1.750 56.609 54.840 0.033 0.000 0.751 247 L CB -1.646 40.502 42.059 0.148 0.000 0.889 247 L HN 0.865 nan 8.230 nan 0.000 0.432 248 Y N -2.911 117.359 120.300 -0.049 0.000 2.549 248 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 248 Y C 0.082 175.957 175.900 -0.041 0.000 1.053 248 Y CA -2.271 55.803 58.100 -0.044 0.000 1.105 248 Y CB -0.013 38.421 38.460 -0.043 0.000 1.258 248 Y HN -0.127 nan 8.280 nan 0.000 0.478 249 L N 1.853 123.099 121.223 0.037 0.000 2.470 249 L HA 0.615 4.955 4.340 -0.000 0.000 0.243 249 L C 0.128 177.010 176.870 0.020 0.000 1.227 249 L CA -0.691 54.140 54.840 -0.015 0.000 0.824 249 L CB 0.472 42.542 42.059 0.019 0.000 1.175 249 L HN 0.938 nan 8.230 nan 0.000 0.503 250 A N 0.957 123.795 122.820 0.030 0.000 2.969 250 A HA 0.475 4.795 4.320 -0.000 0.000 0.303 250 A C -2.626 175.032 177.584 0.123 0.000 1.198 250 A CA -0.849 51.230 52.037 0.069 0.000 0.819 250 A CB 0.055 19.063 19.000 0.012 0.000 1.385 250 A HN 0.343 nan 8.150 nan 0.000 0.479 251 P HA 0.476 nan 4.420 nan 0.000 0.276 251 P C 0.969 178.382 177.300 0.188 0.000 1.252 251 P CA 1.420 64.642 63.100 0.203 0.000 0.802 251 P CB 1.204 32.992 31.700 0.147 0.000 1.035 252 G N -0.257 108.716 108.800 0.289 0.000 2.176 252 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.253 252 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.253 252 G C 0.533 175.674 174.900 0.402 0.000 0.979 252 G CA -0.105 45.225 45.100 0.384 0.000 0.641 252 G HN 0.892 nan 8.290 nan 0.000 0.530 253 G N 0.110 109.099 108.800 0.315 0.000 2.527 253 G HA2 0.563 4.523 3.960 -0.000 0.000 0.248 253 G HA3 0.563 4.523 3.960 -0.000 0.000 0.248 253 G C 1.188 176.143 174.900 0.091 0.000 1.231 253 G CA 0.950 46.185 45.100 0.224 0.000 0.838 253 G HN 1.143 nan 8.290 nan 0.000 0.570 254 S N 0.557 116.093 115.700 -0.273 0.000 2.395 254 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 254 S C 1.749 176.136 174.600 -0.356 0.000 1.027 254 S CA 1.391 59.165 58.200 -0.710 0.000 0.965 254 S CB -0.196 62.195 63.200 -1.349 0.000 0.812 254 S HN 0.683 nan 8.310 nan 0.000 0.482 255 D N 2.295 122.552 120.400 -0.238 0.000 2.117 255 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 255 D C 1.172 177.454 176.300 -0.030 0.000 0.987 255 D CA 1.358 55.237 54.000 -0.202 0.000 0.829 255 D CB -0.851 40.011 40.800 0.104 0.000 0.961 255 D HN 0.239 nan 8.370 nan 0.000 0.460 256 D N -0.165 120.298 120.400 0.106 0.000 2.097 256 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 256 D C 1.670 178.168 176.300 0.331 0.000 0.989 256 D CA 0.877 55.049 54.000 0.288 0.000 0.827 256 D CB -0.721 40.340 40.800 0.434 0.000 0.966 256 D HN 0.425 nan 8.370 nan 0.000 0.456 257 W N 1.517 122.876 121.300 0.099 0.000 2.355 257 W HA -0.085 4.575 4.660 -0.000 0.000 0.309 257 W C 2.013 178.531 176.519 -0.002 0.000 1.206 257 W CA 0.978 58.363 57.345 0.066 0.000 1.284 257 W CB -0.543 28.938 29.460 0.033 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 I N -0.140 120.105 120.570 -0.542 0.000 2.928 258 I HA -0.197 3.973 4.170 -0.000 0.000 0.266 258 I C 2.185 178.045 176.117 -0.429 0.000 1.234 258 I CA 0.960 61.733 61.300 -0.879 0.000 1.483 258 I CB -0.386 37.188 38.000 -0.711 0.000 1.097 258 I HN 0.129 nan 8.210 nan 0.000 0.455 259 Y N 1.512 121.630 120.300 -0.303 0.000 2.220 259 Y HA -0.234 4.315 4.550 -0.000 0.000 0.291 259 Y C 1.799 177.614 175.900 -0.140 0.000 1.129 259 Y CA 1.658 59.646 58.100 -0.187 0.000 1.161 259 Y CB -0.135 38.254 38.460 -0.119 0.000 0.997 259 Y HN 0.179 nan 8.280 nan 0.000 0.522 260 D N 0.059 120.461 120.400 0.004 0.000 2.363 260 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 260 D C 1.335 177.510 176.300 -0.208 0.000 1.020 260 D CA 0.505 54.483 54.000 -0.037 0.000 0.892 260 D CB 0.137 41.036 40.800 0.165 0.000 0.900 260 D HN 0.349 nan 8.370 nan 0.000 0.531 261 L N -1.103 119.902 121.223 -0.363 0.000 2.640 261 L HA 0.314 4.654 4.340 -0.000 0.000 0.230 261 L C 1.440 178.125 176.870 -0.309 0.000 1.123 261 L CA 0.526 55.135 54.840 -0.386 0.000 0.900 261 L CB 0.539 42.204 42.059 -0.657 0.000 1.146 261 L HN 0.130 nan 8.230 nan 0.000 0.484 262 G N -0.535 108.063 108.800 -0.337 0.000 2.205 262 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.180 262 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.180 262 G C -0.020 174.718 174.900 -0.270 0.000 1.004 262 G CA -0.122 44.803 45.100 -0.293 0.000 0.670 262 G HN 0.080 nan 8.290 nan 0.000 0.496 263 I N 2.017 122.433 120.570 -0.257 0.000 2.347 263 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 263 I C 1.447 177.464 176.117 -0.167 0.000 1.090 263 I CA 0.036 61.254 61.300 -0.136 0.000 1.314 263 I CB 1.396 39.372 38.000 -0.040 0.000 1.423 263 I HN 0.229 nan 8.210 nan 0.000 0.503 264 K N 5.128 125.392 120.400 -0.227 0.000 2.057 264 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 264 K C -0.013 176.425 176.600 -0.270 0.000 1.050 264 K CA 1.301 57.386 56.287 -0.338 0.000 0.935 264 K CB 0.089 32.248 32.500 -0.567 0.000 0.715 264 K HN 0.422 nan 8.250 nan 0.000 0.439 265 Y N 0.925 121.277 120.300 0.086 0.000 2.691 265 Y HA 0.242 4.792 4.550 0.000 0.000 0.338 265 Y C -0.453 175.482 175.900 0.059 0.000 1.148 265 Y CA -0.428 57.721 58.100 0.082 0.000 1.430 265 Y CB 0.898 39.516 38.460 0.263 0.000 1.303 265 Y HN -0.128 nan 8.280 nan 0.000 0.499 266 S N 4.207 119.808 115.700 -0.164 0.000 2.659 266 S HA 0.766 5.236 4.470 -0.000 0.000 0.312 266 S C -1.192 173.241 174.600 -0.278 0.000 1.114 266 S CA -0.439 57.770 58.200 0.015 0.000 1.063 266 S CB 0.080 63.332 63.200 0.086 0.000 0.996 266 S HN 0.336 nan 8.310 nan 0.000 0.478 267 F N 1.481 121.657 119.950 0.377 0.000 2.588 267 F HA 0.521 5.048 4.527 0.000 0.000 0.314 267 F C 0.474 176.485 175.800 0.351 0.000 1.069 267 F CA -0.690 57.523 58.000 0.356 0.000 0.931 267 F CB 2.411 41.656 39.000 0.408 0.000 1.260 267 F HN 0.256 nan 8.300 nan 0.000 0.465 268 T N 2.589 117.462 114.554 0.531 0.000 2.797 268 T HA 0.505 4.854 4.350 -0.000 0.000 0.279 268 T C -1.155 173.903 174.700 0.596 0.000 0.991 268 T CA -0.387 61.983 62.100 0.452 0.000 0.979 268 T CB 0.460 69.474 68.868 0.243 0.000 0.943 268 T HN 0.118 nan 8.240 nan 0.000 0.444 269 F N 2.865 122.933 119.950 0.197 0.000 2.410 269 F HA 0.350 4.877 4.527 -0.000 0.000 0.349 269 F C 0.894 176.807 175.800 0.188 0.000 1.117 269 F CA -1.552 56.535 58.000 0.145 0.000 1.104 269 F CB 0.991 40.003 39.000 0.019 0.000 1.122 269 F HN 0.381 nan 8.300 nan 0.000 0.483 270 E N 5.554 125.941 120.200 0.312 0.000 2.081 270 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 270 E C 0.010 176.750 176.600 0.234 0.000 0.986 270 E CA -0.213 56.329 56.400 0.237 0.000 0.796 270 E CB 1.530 31.288 29.700 0.098 0.000 1.085 270 E HN 0.548 nan 8.360 nan 0.000 0.398 271 L N 1.762 123.143 121.223 0.264 0.000 2.600 271 L HA 0.360 4.700 4.340 -0.000 0.000 0.221 271 L C 1.352 178.299 176.870 0.128 0.000 1.197 271 L CA -0.804 54.189 54.840 0.255 0.000 0.838 271 L CB 0.252 42.458 42.059 0.245 0.000 1.474 271 L HN 0.251 nan 8.230 nan 0.000 0.514 272 R N 0.312 120.873 120.500 0.101 0.000 2.827 272 R HA 0.042 4.382 4.340 -0.000 0.000 0.269 272 R C -0.730 175.571 176.300 0.001 0.000 1.048 272 R CA -0.338 55.761 56.100 -0.001 0.000 1.173 272 R CB 0.242 30.544 30.300 0.003 0.000 1.070 272 R HN 0.643 nan 8.270 nan 0.000 0.498 273 D N 0.350 120.675 120.400 -0.126 0.000 2.424 273 D HA 0.104 4.744 4.640 -0.000 0.000 0.239 273 D C 0.410 176.658 176.300 -0.087 0.000 1.246 273 D CA -0.206 53.703 54.000 -0.152 0.000 1.129 273 D CB 0.275 40.941 40.800 -0.225 0.000 1.199 273 D HN 0.161 nan 8.370 nan 0.000 0.584 274 K N -1.474 118.851 120.400 -0.124 0.000 2.358 274 K HA 0.327 4.647 4.320 -0.000 0.000 0.200 274 K C 0.528 177.114 176.600 -0.024 0.000 1.030 274 K CA 0.516 56.774 56.287 -0.048 0.000 1.097 274 K CB 1.605 34.048 32.500 -0.095 0.000 0.862 274 K HN 0.705 nan 8.250 nan 0.000 0.534 275 G N 1.419 110.095 108.800 -0.207 0.000 2.935 275 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.213 275 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.213 275 G C 0.916 175.603 174.900 -0.355 0.000 0.984 275 G CA 0.132 45.069 45.100 -0.272 0.000 0.790 275 G HN 0.148 nan 8.290 nan 0.000 0.538 276 K N -0.445 119.735 120.400 -0.365 0.000 2.020 276 K HA -0.069 4.251 4.320 -0.000 0.000 0.212 276 K C 1.695 177.915 176.600 -0.633 0.000 1.050 276 K CA 2.082 58.074 56.287 -0.492 0.000 0.929 276 K CB -0.165 32.002 32.500 -0.555 0.000 0.714 276 K HN 0.433 nan 8.250 nan 0.000 0.443 277 Y N -0.847 119.214 120.300 -0.398 0.000 2.444 277 Y HA 0.238 4.788 4.550 -0.000 0.000 0.252 277 Y C 1.441 177.016 175.900 -0.540 0.000 1.091 277 Y CA 0.198 58.060 58.100 -0.396 0.000 1.276 277 Y CB 0.579 38.815 38.460 -0.374 0.000 1.170 277 Y HN 0.388 nan 8.280 nan 0.000 0.517 278 G N 1.284 109.624 108.800 -0.767 0.000 2.660 278 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.321 278 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.321 278 G C 0.874 175.237 174.900 -0.896 0.000 1.246 278 G CA 1.122 45.260 45.100 -1.604 0.000 1.000 278 G HN 0.230 nan 8.290 nan 0.000 0.550 279 F N -0.242 119.518 119.950 -0.316 0.000 2.456 279 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 279 F C 2.103 177.732 175.800 -0.284 0.000 1.104 279 F CA 0.527 58.431 58.000 -0.160 0.000 1.435 279 F CB -0.226 38.719 39.000 -0.092 0.000 1.078 279 F HN 0.097 nan 8.300 nan 0.000 0.546 280 L N 1.290 122.433 121.223 -0.133 0.000 2.922 280 L HA 0.146 4.486 4.340 -0.000 0.000 0.244 280 L C -0.104 176.628 176.870 -0.230 0.000 1.324 280 L CA -0.311 54.388 54.840 -0.235 0.000 1.172 280 L CB -1.477 40.478 42.059 -0.173 0.000 1.545 280 L HN -0.003 nan 8.230 nan 0.000 0.438 281 L N 2.514 123.625 121.223 -0.186 0.000 2.433 281 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 281 L C -1.952 174.864 176.870 -0.090 0.000 1.128 281 L CA -1.198 53.528 54.840 -0.190 0.000 0.875 281 L CB 0.166 42.206 42.059 -0.032 0.000 1.171 281 L HN 0.092 nan 8.230 nan 0.000 0.463 282 P HA 0.019 nan 4.420 nan 0.000 0.268 282 P C 0.109 177.497 177.300 0.146 0.000 1.208 282 P CA 0.016 63.072 63.100 -0.072 0.000 0.777 282 P CB 0.477 32.071 31.700 -0.177 0.000 0.875 283 E N 0.616 120.866 120.200 0.084 0.000 2.204 283 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 283 E C 1.581 178.133 176.600 -0.081 0.000 0.990 283 E CA 1.442 57.798 56.400 -0.074 0.000 0.821 283 E CB -0.271 29.362 29.700 -0.111 0.000 0.750 283 E HN 0.516 nan 8.360 nan 0.000 0.477 284 S N -0.134 115.523 115.700 -0.072 0.000 2.595 284 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 284 S C 1.234 175.643 174.600 -0.318 0.000 0.974 284 S CA 0.559 58.647 58.200 -0.187 0.000 0.942 284 S CB -0.291 62.760 63.200 -0.249 0.000 0.766 284 S HN 0.303 nan 8.310 nan 0.000 0.536 285 Y N 0.578 120.825 120.300 -0.089 0.000 2.458 285 Y HA 0.465 5.015 4.550 0.000 0.000 0.256 285 Y C 1.773 177.613 175.900 -0.100 0.000 1.159 285 Y CA -0.668 57.384 58.100 -0.080 0.000 1.261 285 Y CB -0.177 38.247 38.460 -0.060 0.000 1.119 285 Y HN 0.248 nan 8.280 nan 0.000 0.524 286 I N -0.142 120.409 120.570 -0.031 0.000 2.226 286 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 286 I C 2.670 178.602 176.117 -0.308 0.000 1.100 286 I CA 1.441 62.664 61.300 -0.128 0.000 1.374 286 I CB -0.273 37.621 38.000 -0.176 0.000 1.057 286 I HN 0.181 nan 8.210 nan 0.000 0.413 287 R N 1.052 121.398 120.500 -0.256 0.000 2.070 287 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 287 R C -0.344 175.797 176.300 -0.265 0.000 1.137 287 R CA 1.786 57.674 56.100 -0.353 0.000 0.945 287 R CB -1.165 29.142 30.300 0.012 0.000 0.845 287 R HN 0.190 nan 8.270 nan 0.000 0.430 288 P HA -0.123 nan 4.420 nan 0.000 0.215 288 P C 1.000 178.248 177.300 -0.087 0.000 1.157 288 P CA 1.898 64.944 63.100 -0.091 0.000 0.874 288 P CB -0.135 31.462 31.700 -0.171 0.000 0.790 289 T N -1.450 113.058 114.554 -0.076 0.000 2.737 289 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 289 T C 1.872 176.551 174.700 -0.034 0.000 1.038 289 T CA 1.478 63.580 62.100 0.004 0.000 1.144 289 T CB -1.243 67.664 68.868 0.065 0.000 0.866 289 T HN 0.147 nan 8.240 nan 0.000 0.434 290 C N 1.187 120.340 119.300 -0.245 0.000 2.467 290 C HA 0.065 4.525 4.460 -0.000 0.000 0.279 290 C C 3.174 177.987 174.990 -0.294 0.000 1.347 290 C CA 0.115 58.928 59.018 -0.341 0.000 1.748 290 C CB -1.166 25.873 27.740 -1.167 0.000 1.977 290 C HN 0.504 nan 8.230 nan 0.000 0.501 291 S N 1.414 116.937 115.700 -0.295 0.000 2.365 291 S HA -0.246 4.224 4.470 -0.000 0.000 0.221 291 S C 1.952 176.615 174.600 0.105 0.000 1.037 291 S CA 2.185 60.417 58.200 0.054 0.000 1.060 291 S CB -0.561 62.724 63.200 0.142 0.000 0.974 291 S HN 0.863 nan 8.310 nan 0.000 0.427 292 E N 1.462 121.733 120.200 0.118 0.000 2.153 292 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 292 E C 1.983 178.584 176.600 0.001 0.000 0.988 292 E CA 1.139 57.587 56.400 0.080 0.000 0.811 292 E CB -0.300 29.474 29.700 0.124 0.000 0.746 292 E HN 0.488 nan 8.360 nan 0.000 0.466 293 A N 1.081 123.929 122.820 0.047 0.000 2.119 293 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 293 A C 2.096 179.832 177.584 0.253 0.000 1.152 293 A CA 0.564 52.648 52.037 0.078 0.000 0.708 293 A CB -0.315 18.651 19.000 -0.058 0.000 0.805 293 A HN 0.283 nan 8.150 nan 0.000 0.460 294 L N 0.412 121.850 121.223 0.358 0.000 2.095 294 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 294 L C 2.512 179.491 176.870 0.182 0.000 1.080 294 L CA 2.181 57.249 54.840 0.380 0.000 0.759 294 L CB -0.407 41.851 42.059 0.330 0.000 0.914 294 L HN 0.348 nan 8.230 nan 0.000 0.439 295 V N -2.527 117.445 119.914 0.095 0.000 2.626 295 V HA -0.053 4.067 4.120 -0.000 0.000 0.252 295 V C 2.395 178.516 176.094 0.046 0.000 1.067 295 V CA 1.345 63.666 62.300 0.035 0.000 1.081 295 V CB -1.574 30.243 31.823 -0.010 0.000 0.686 295 V HN 0.362 nan 8.190 nan 0.000 0.468 296 A N 0.389 123.242 122.820 0.055 0.000 1.929 296 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 296 A C 2.333 180.015 177.584 0.162 0.000 1.176 296 A CA 1.960 54.024 52.037 0.044 0.000 0.628 296 A CB -0.715 18.249 19.000 -0.059 0.000 0.816 296 A HN 0.467 nan 8.150 nan 0.000 0.444 297 V N -0.155 119.899 119.914 0.232 0.000 2.379 297 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 297 V C 3.036 179.252 176.094 0.205 0.000 1.044 297 V CA 1.659 64.081 62.300 0.204 0.000 1.036 297 V CB -1.173 30.783 31.823 0.221 0.000 0.664 297 V HN 0.592 nan 8.190 nan 0.000 0.453 298 A N 0.429 123.355 122.820 0.177 0.000 1.883 298 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 298 A C 2.232 179.902 177.584 0.144 0.000 1.186 298 A CA 2.519 54.649 52.037 0.156 0.000 0.624 298 A CB -0.514 18.528 19.000 0.070 0.000 0.822 298 A HN 0.483 nan 8.150 nan 0.000 0.444 299 K N 0.240 120.697 120.400 0.094 0.000 2.026 299 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 299 K C 1.633 178.266 176.600 0.055 0.000 1.048 299 K CA 1.706 58.032 56.287 0.065 0.000 0.929 299 K CB -0.552 31.963 32.500 0.024 0.000 0.713 299 K HN 0.500 nan 8.250 nan 0.000 0.439 300 I N 0.475 121.063 120.570 0.030 0.000 2.286 300 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 300 I C 2.259 178.404 176.117 0.047 0.000 1.115 300 I CA 1.120 62.410 61.300 -0.017 0.000 1.392 300 I CB -0.452 37.509 38.000 -0.064 0.000 1.065 300 I HN 0.274 nan 8.210 nan 0.000 0.418 301 A N 1.020 123.919 122.820 0.132 0.000 1.873 301 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 301 A C 2.530 180.159 177.584 0.075 0.000 1.186 301 A CA 2.208 54.345 52.037 0.166 0.000 0.616 301 A CB -0.877 18.331 19.000 0.348 0.000 0.823 301 A HN 0.514 nan 8.150 nan 0.000 0.442 302 S N -0.887 114.869 115.700 0.094 0.000 2.399 302 S HA -0.261 4.209 4.470 -0.000 0.000 0.231 302 S C 1.843 176.371 174.600 -0.119 0.000 1.022 302 S CA 1.596 59.748 58.200 -0.080 0.000 0.983 302 S CB -0.847 62.376 63.200 0.038 0.000 0.803 302 S HN 0.780 nan 8.310 nan 0.000 0.480 303 H N 0.899 119.889 119.070 -0.133 0.000 2.421 303 H HA 0.051 4.607 4.556 -0.000 0.000 0.298 303 H C 1.767 176.929 175.328 -0.277 0.000 1.087 303 H CA 1.650 57.594 56.048 -0.173 0.000 1.330 303 H CB -0.202 29.463 29.762 -0.162 0.000 1.388 303 H HN 0.262 nan 8.280 nan 0.000 0.526 304 V N 0.538 120.342 119.914 -0.183 0.000 2.307 304 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 304 V C 2.690 178.685 176.094 -0.166 0.000 1.045 304 V CA 1.470 63.586 62.300 -0.305 0.000 1.024 304 V CB -0.497 31.205 31.823 -0.202 0.000 0.651 304 V HN 0.621 nan 8.190 nan 0.000 0.449 305 V N -1.303 118.513 119.914 -0.164 0.000 2.427 305 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 305 V C 2.208 178.213 176.094 -0.148 0.000 1.051 305 V CA 1.889 64.101 62.300 -0.147 0.000 1.048 305 V CB -1.021 30.665 31.823 -0.229 0.000 0.666 305 V HN 0.477 nan 8.190 nan 0.000 0.456 306 K N 0.927 121.203 120.400 -0.208 0.000 2.280 306 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 306 K C 1.104 177.614 176.600 -0.151 0.000 1.047 306 K CA 1.847 58.020 56.287 -0.190 0.000 0.942 306 K CB -0.251 32.097 32.500 -0.253 0.000 0.739 306 K HN 0.590 nan 8.250 nan 0.000 0.457 307 N N -0.164 118.457 118.700 -0.132 0.000 2.197 307 N HA 0.024 4.764 4.740 -0.000 0.000 0.228 307 N C -0.159 175.399 175.510 0.081 0.000 1.212 307 N CA -0.152 52.888 53.050 -0.017 0.000 0.883 307 N CB 0.985 39.502 38.487 0.050 0.000 1.107 307 N HN -0.099 nan 8.380 nan 0.000 0.519 308 V N 0.000 119.940 119.914 0.044 0.000 2.409 308 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 308 V CA 0.000 62.344 62.300 0.074 0.000 1.235 308 V CB 0.000 31.844 31.823 0.035 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556