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 2jew_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWCTTG DATA SEQUENCE ASTDPcDETY CGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 6 G C 0.000 174.888 174.900 -0.019 0.000 0.946 6 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 7 H N 0.452 119.455 119.070 -0.111 0.000 2.582 7 H HA 0.685 5.240 4.556 -0.000 0.000 0.345 7 H C -0.714 174.487 175.328 -0.211 0.000 1.104 7 H CA 0.665 56.602 56.048 -0.185 0.000 1.390 7 H CB 1.742 31.377 29.762 -0.213 0.000 1.461 7 H HN 0.509 nan 8.280 nan 0.000 0.551 8 S N 3.731 118.972 115.700 -0.765 0.000 2.547 8 S HA 0.204 4.674 4.470 -0.001 0.000 0.281 8 S C -0.120 174.055 174.600 -0.709 0.000 1.118 8 S CA -0.669 57.218 58.200 -0.522 0.000 0.947 8 S CB 0.749 63.820 63.200 -0.215 0.000 1.053 8 S HN 0.641 nan 8.310 nan 0.000 0.482 9 Y N 1.933 122.062 120.300 -0.285 0.000 2.561 9 Y HA 0.122 4.671 4.550 -0.001 0.000 0.291 9 Y C 1.545 177.504 175.900 0.099 0.000 1.141 9 Y CA 0.451 58.461 58.100 -0.151 0.000 1.303 9 Y CB 0.332 38.641 38.460 -0.252 0.000 1.015 9 Y HN 0.630 nan 8.280 nan 0.000 0.547 10 E N -0.330 119.973 120.200 0.171 0.000 2.465 10 E HA 0.087 4.437 4.350 -0.001 0.000 0.195 10 E C -0.168 176.409 176.600 -0.039 0.000 1.028 10 E CA 0.108 56.601 56.400 0.155 0.000 0.899 10 E CB 0.341 30.135 29.700 0.156 0.000 1.032 10 E HN 0.025 nan 8.360 nan 0.000 0.468 11 K N -0.015 120.320 120.400 -0.110 0.000 2.444 11 K HA 0.348 4.668 4.320 -0.001 0.000 0.252 11 K C -0.963 175.544 176.600 -0.155 0.000 0.993 11 K CA -0.991 55.198 56.287 -0.163 0.000 0.847 11 K CB 0.804 33.265 32.500 -0.064 0.000 1.340 11 K HN -0.099 nan 8.250 nan 0.000 0.446 12 Y N 1.128 121.535 120.300 0.179 0.000 2.359 12 Y HA 0.179 4.729 4.550 -0.001 0.000 0.334 12 Y C 0.676 176.730 175.900 0.257 0.000 1.058 12 Y CA -0.151 58.093 58.100 0.241 0.000 1.244 12 Y CB 0.355 39.031 38.460 0.359 0.000 1.187 12 Y HN 0.224 nan 8.280 nan 0.000 0.510 13 N N 3.464 122.311 118.700 0.245 0.000 2.430 13 N HA 0.117 4.857 4.740 -0.001 0.000 0.292 13 N C -0.444 174.925 175.510 -0.235 0.000 1.051 13 N CA -0.669 52.370 53.050 -0.018 0.000 0.917 13 N CB 1.227 39.640 38.487 -0.123 0.000 1.164 13 N HN 0.674 nan 8.380 nan 0.000 0.484 14 N N 0.679 118.862 118.700 -0.863 0.000 2.317 14 N HA -0.060 4.680 4.740 -0.001 0.000 0.245 14 N C 1.092 176.363 175.510 -0.398 0.000 1.294 14 N CA -0.469 51.745 53.050 -1.393 0.000 0.924 14 N CB 0.927 38.438 38.487 -1.627 0.000 1.186 14 N HN 0.668 nan 8.380 nan 0.000 0.495 15 W N 0.372 121.445 121.300 -0.379 0.000 2.358 15 W HA -0.210 4.450 4.660 -0.001 0.000 0.303 15 W C 1.462 177.963 176.519 -0.030 0.000 1.208 15 W CA 1.822 59.158 57.345 -0.014 0.000 1.274 15 W CB 0.045 29.556 29.460 0.085 0.000 1.138 15 W HN 0.846 nan 8.180 nan 0.000 0.515 16 E N -0.211 119.835 120.200 -0.256 0.000 2.085 16 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 16 E C 1.937 178.341 176.600 -0.326 0.000 0.994 16 E CA 2.493 58.712 56.400 -0.301 0.000 0.801 16 E CB -0.371 29.236 29.700 -0.154 0.000 0.743 16 E HN 0.052 nan 8.360 nan 0.000 0.453 17 T N 0.964 115.359 114.554 -0.265 0.000 2.777 17 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 17 T C 1.891 176.511 174.700 -0.134 0.000 1.040 17 T CA 1.256 63.256 62.100 -0.167 0.000 1.141 17 T CB -0.148 68.638 68.868 -0.137 0.000 0.868 17 T HN 0.196 nan 8.240 nan 0.000 0.444 18 I N 1.023 121.465 120.570 -0.212 0.000 2.226 18 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 18 I C 2.753 178.680 176.117 -0.316 0.000 1.100 18 I CA 1.391 62.598 61.300 -0.154 0.000 1.374 18 I CB -0.385 37.587 38.000 -0.048 0.000 1.057 18 I HN 0.336 nan 8.210 nan 0.000 0.413 19 E N 1.519 121.200 120.200 -0.866 0.000 2.051 19 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 19 E C 2.286 178.647 176.600 -0.398 0.000 0.991 19 E CA 1.458 57.409 56.400 -0.749 0.000 0.799 19 E CB -0.052 29.110 29.700 -0.896 0.000 0.748 19 E HN 0.467 nan 8.360 nan 0.000 0.449 20 A N 0.635 123.274 122.820 -0.302 0.000 1.933 20 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 20 A C 1.890 179.366 177.584 -0.180 0.000 1.175 20 A CA 1.450 53.363 52.037 -0.207 0.000 0.628 20 A CB -1.229 17.682 19.000 -0.149 0.000 0.814 20 A HN 0.718 nan 8.150 nan 0.000 0.444 21 W N 1.807 122.899 121.300 -0.347 0.000 2.363 21 W HA -0.226 4.434 4.660 -0.000 0.000 0.296 21 W C 2.479 178.800 176.519 -0.331 0.000 1.212 21 W CA 2.945 60.044 57.345 -0.410 0.000 1.260 21 W CB -0.495 28.590 29.460 -0.625 0.000 1.131 21 W HN 0.418 nan 8.180 nan 0.000 0.530 22 T N -1.155 113.193 114.554 -0.344 0.000 2.788 22 T HA -0.283 4.067 4.350 -0.001 0.000 0.268 22 T C 1.846 176.209 174.700 -0.561 0.000 1.044 22 T CA 1.754 63.514 62.100 -0.567 0.000 1.139 22 T CB -0.582 68.095 68.868 -0.319 0.000 0.867 22 T HN 0.334 nan 8.240 nan 0.000 0.454 23 K N 0.636 120.756 120.400 -0.466 0.000 2.031 23 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 23 K C 2.698 179.096 176.600 -0.337 0.000 1.049 23 K CA 1.153 57.217 56.287 -0.372 0.000 0.939 23 K CB -0.210 32.108 32.500 -0.303 0.000 0.717 23 K HN 0.495 nan 8.250 nan 0.000 0.438 24 Q N 0.245 119.835 119.800 -0.349 0.000 2.079 24 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 24 Q C 1.994 177.777 176.000 -0.362 0.000 0.974 24 Q CA 1.240 56.863 55.803 -0.299 0.000 0.840 24 Q CB 0.084 28.677 28.738 -0.242 0.000 0.898 24 Q HN 0.225 nan 8.270 nan 0.000 0.430 25 V N 0.247 119.802 119.914 -0.598 0.000 2.490 25 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 25 V C 1.857 177.710 176.094 -0.401 0.000 1.061 25 V CA 2.282 64.235 62.300 -0.579 0.000 1.064 25 V CB -0.380 30.819 31.823 -1.041 0.000 0.670 25 V HN 0.526 nan 8.190 nan 0.000 0.461 26 T N 0.012 114.332 114.554 -0.391 0.000 2.770 26 T HA -0.140 4.209 4.350 -0.001 0.000 0.263 26 T C 2.023 176.611 174.700 -0.187 0.000 1.039 26 T CA 1.818 63.762 62.100 -0.260 0.000 1.142 26 T CB -0.319 68.404 68.868 -0.242 0.000 0.868 26 T HN 0.779 nan 8.240 nan 0.000 0.435 27 S N 1.726 117.314 115.700 -0.186 0.000 2.402 27 S HA -0.046 4.424 4.470 -0.001 0.000 0.229 27 S C 1.808 176.339 174.600 -0.114 0.000 1.021 27 S CA 0.823 58.943 58.200 -0.132 0.000 0.974 27 S CB -0.383 62.742 63.200 -0.126 0.000 0.800 27 S HN 0.557 nan 8.310 nan 0.000 0.484 28 E N 1.410 121.531 120.200 -0.133 0.000 2.285 28 E HA 0.052 4.401 4.350 -0.001 0.000 0.194 28 E C -0.201 176.346 176.600 -0.088 0.000 0.997 28 E CA 0.625 56.964 56.400 -0.102 0.000 0.845 28 E CB -0.123 29.513 29.700 -0.107 0.000 0.782 28 E HN 0.681 nan 8.360 nan 0.000 0.491 29 N N 0.449 119.084 118.700 -0.108 0.000 2.703 29 N HA 0.068 4.808 4.740 -0.001 0.000 0.283 29 N C -2.238 173.215 175.510 -0.096 0.000 1.851 29 N CA -0.788 52.205 53.050 -0.095 0.000 0.826 29 N CB 1.321 39.740 38.487 -0.112 0.000 1.239 29 N HN -0.018 nan 8.380 nan 0.000 0.495 30 P HA -0.085 nan 4.420 nan 0.000 0.221 30 P C 0.059 177.325 177.300 -0.056 0.000 1.150 30 P CA 1.175 64.236 63.100 -0.064 0.000 0.800 30 P CB 0.436 32.107 31.700 -0.050 0.000 0.787 31 D N -1.151 119.217 120.400 -0.054 0.000 2.349 31 D HA 0.039 4.678 4.640 -0.001 0.000 0.224 31 D C 1.422 177.664 176.300 -0.096 0.000 1.029 31 D CA 0.347 54.316 54.000 -0.052 0.000 0.879 31 D CB 0.269 41.054 40.800 -0.025 0.000 0.906 31 D HN 0.146 nan 8.370 nan 0.000 0.528 32 L N -0.354 120.794 121.223 -0.125 0.000 2.803 32 L HA 0.343 4.682 4.340 -0.001 0.000 0.246 32 L C -0.037 176.761 176.870 -0.119 0.000 1.100 32 L CA 0.350 55.084 54.840 -0.177 0.000 0.919 32 L CB 1.051 42.960 42.059 -0.250 0.000 1.285 32 L HN -0.203 nan 8.230 nan 0.000 0.522 33 I N -0.621 119.889 120.570 -0.099 0.000 2.582 33 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 33 I C -0.644 175.433 176.117 -0.066 0.000 1.066 33 I CA -0.504 60.745 61.300 -0.086 0.000 1.053 33 I CB 2.199 40.120 38.000 -0.130 0.000 1.241 33 I HN -0.017 nan 8.210 nan 0.000 0.421 34 S N 5.345 121.026 115.700 -0.031 0.000 2.542 34 S HA 0.728 5.197 4.470 -0.001 0.000 0.293 34 S C -0.805 173.802 174.600 0.012 0.000 1.089 34 S CA -0.950 57.246 58.200 -0.006 0.000 0.961 34 S CB 2.674 65.894 63.200 0.033 0.000 1.062 34 S HN 0.714 nan 8.310 nan 0.000 0.483 35 R N 0.809 121.314 120.500 0.007 0.000 2.599 35 R HA 0.709 5.049 4.340 -0.001 0.000 0.295 35 R C -0.856 175.509 176.300 0.108 0.000 0.963 35 R CA -0.271 55.848 56.100 0.032 0.000 0.883 35 R CB 1.661 31.919 30.300 -0.069 0.000 1.171 35 R HN 1.001 nan 8.270 nan 0.000 0.450 36 T N -0.149 114.509 114.554 0.174 0.000 2.865 36 T HA 0.741 5.091 4.350 -0.001 0.000 0.294 36 T C -0.904 173.942 174.700 0.243 0.000 1.119 36 T CA -0.958 61.257 62.100 0.192 0.000 1.007 36 T CB 1.881 70.847 68.868 0.164 0.000 1.225 36 T HN 0.562 nan 8.240 nan 0.000 0.515 37 A N 1.495 124.409 122.820 0.156 0.000 2.273 37 A HA 0.641 4.961 4.320 -0.001 0.000 0.315 37 A C 1.034 178.619 177.584 0.001 0.000 1.256 37 A CA -1.116 50.917 52.037 -0.008 0.000 0.851 37 A CB -0.284 18.635 19.000 -0.135 0.000 1.172 37 A HN 1.103 nan 8.150 nan 0.000 0.508 38 I N 0.315 120.876 120.570 -0.016 0.000 3.684 38 I HA 0.514 4.684 4.170 -0.001 0.000 0.304 38 I C 0.681 176.811 176.117 0.021 0.000 1.278 38 I CA 0.502 61.821 61.300 0.031 0.000 1.272 38 I CB -0.057 37.948 38.000 0.009 0.000 1.029 38 I HN 0.643 nan 8.210 nan 0.000 0.458 39 G N 0.789 109.571 108.800 -0.030 0.000 2.327 39 G HA2 0.378 4.337 3.960 -0.001 0.000 0.291 39 G HA3 0.378 4.337 3.960 -0.001 0.000 0.291 39 G C -0.969 173.885 174.900 -0.076 0.000 1.290 39 G CA -0.087 44.990 45.100 -0.038 0.000 0.857 39 G HN 0.294 nan 8.290 nan 0.000 0.520 40 T N -2.032 112.482 114.554 -0.067 0.000 2.916 40 T HA 0.774 5.124 4.350 -0.001 0.000 0.292 40 T C 0.630 175.293 174.700 -0.062 0.000 1.055 40 T CA 0.358 62.412 62.100 -0.077 0.000 1.009 40 T CB 1.466 70.294 68.868 -0.067 0.000 1.118 40 T HN 1.588 nan 8.240 nan 0.000 0.497 41 T N -0.371 114.147 114.554 -0.060 0.000 2.770 41 T HA 0.327 4.676 4.350 -0.001 0.000 0.281 41 T C 0.979 175.694 174.700 0.025 0.000 0.981 41 T CA -0.699 61.389 62.100 -0.020 0.000 0.955 41 T CB 0.159 69.007 68.868 -0.033 0.000 1.060 41 T HN 0.532 nan 8.240 nan 0.000 0.531 42 F N 0.659 120.575 119.950 -0.057 0.000 2.120 42 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 42 F C 1.752 177.531 175.800 -0.035 0.000 1.095 42 F CA 1.531 59.506 58.000 -0.041 0.000 1.249 42 F CB -0.478 38.504 39.000 -0.031 0.000 0.995 42 F HN 0.426 nan 8.300 nan 0.000 0.480 43 L N -0.221 121.008 121.223 0.010 0.000 2.627 43 L HA 0.232 4.572 4.340 -0.001 0.000 0.233 43 L C 1.604 178.426 176.870 -0.081 0.000 1.144 43 L CA 0.581 55.379 54.840 -0.070 0.000 0.892 43 L CB -0.912 41.183 42.059 0.060 0.000 1.039 43 L HN 0.484 nan 8.230 nan 0.000 0.442 44 G N -0.364 108.383 108.800 -0.087 0.000 2.141 44 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.231 44 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.231 44 G C 0.077 174.960 174.900 -0.029 0.000 0.984 44 G CA -0.411 44.649 45.100 -0.067 0.000 0.660 44 G HN 0.374 nan 8.290 nan 0.000 0.525 45 N N 0.785 119.470 118.700 -0.024 0.000 2.529 45 N HA 0.185 4.924 4.740 -0.001 0.000 0.278 45 N C 0.176 175.654 175.510 -0.054 0.000 1.146 45 N CA -0.175 52.879 53.050 0.008 0.000 0.980 45 N CB 0.409 38.883 38.487 -0.023 0.000 1.124 45 N HN 0.475 nan 8.380 nan 0.000 0.458 46 N N 1.095 119.752 118.700 -0.071 0.000 2.483 46 N HA 0.102 4.842 4.740 -0.001 0.000 0.264 46 N C -0.150 175.129 175.510 -0.385 0.000 1.197 46 N CA -0.010 52.849 53.050 -0.318 0.000 0.927 46 N CB 0.865 38.980 38.487 -0.621 0.000 1.065 46 N HN 0.375 nan 8.380 nan 0.000 0.461 47 I N 3.943 124.332 120.570 -0.302 0.000 2.256 47 I HA 0.097 4.267 4.170 -0.001 0.000 0.294 47 I C -0.409 175.622 176.117 -0.143 0.000 1.127 47 I CA -0.416 60.785 61.300 -0.164 0.000 1.247 47 I CB -0.385 37.558 38.000 -0.094 0.000 1.460 47 I HN 0.373 nan 8.210 nan 0.000 0.511 48 Y N 5.828 126.244 120.300 0.192 0.000 2.397 48 Y HA 0.365 4.914 4.550 -0.001 0.000 0.335 48 Y C 0.024 175.985 175.900 0.102 0.000 1.213 48 Y CA -0.289 57.903 58.100 0.153 0.000 1.391 48 Y CB 0.708 39.285 38.460 0.195 0.000 1.293 48 Y HN 0.402 nan 8.280 nan 0.000 0.557 49 L N 4.025 125.388 121.223 0.234 0.000 2.410 49 L HA 0.572 4.911 4.340 -0.001 0.000 0.270 49 L C -1.647 175.296 176.870 0.122 0.000 0.983 49 L CA -0.549 54.350 54.840 0.099 0.000 0.822 49 L CB 1.370 43.386 42.059 -0.072 0.000 1.285 49 L HN 0.517 nan 8.230 nan 0.000 0.409 50 L N 4.631 125.916 121.223 0.103 0.000 2.296 50 L HA 0.526 4.865 4.340 -0.001 0.000 0.286 50 L C -0.192 176.749 176.870 0.117 0.000 1.023 50 L CA -0.592 54.294 54.840 0.077 0.000 0.812 50 L CB 1.495 43.573 42.059 0.031 0.000 1.223 50 L HN 0.582 nan 8.230 nan 0.000 0.421 51 K N 3.514 123.976 120.400 0.104 0.000 2.292 51 K HA 0.477 4.797 4.320 -0.001 0.000 0.270 51 K C -1.338 175.263 176.600 0.001 0.000 1.062 51 K CA -0.477 55.832 56.287 0.037 0.000 0.916 51 K CB 1.191 33.742 32.500 0.084 0.000 1.166 51 K HN 0.365 nan 8.250 nan 0.000 0.458 52 V N 3.319 123.257 119.914 0.039 0.000 2.370 52 V HA 0.759 4.879 4.120 -0.001 0.000 0.283 52 V C 0.312 176.481 176.094 0.125 0.000 1.023 52 V CA -0.351 61.994 62.300 0.074 0.000 0.857 52 V CB 1.008 32.914 31.823 0.137 0.000 0.985 52 V HN 1.006 nan 8.190 nan 0.000 0.443 53 G N 3.778 112.586 108.800 0.014 0.000 2.347 53 G HA2 0.243 4.202 3.960 -0.001 0.000 0.303 53 G HA3 0.243 4.202 3.960 -0.001 0.000 0.303 53 G C -1.358 173.495 174.900 -0.078 0.000 1.481 53 G CA -1.008 44.099 45.100 0.011 0.000 0.914 53 G HN 0.698 nan 8.290 nan 0.000 0.638 54 K N 1.525 121.875 120.400 -0.084 0.000 2.310 54 K HA 0.464 4.784 4.320 -0.001 0.000 0.290 54 K C -2.117 174.476 176.600 -0.010 0.000 1.077 54 K CA -1.371 54.876 56.287 -0.067 0.000 0.922 54 K CB 0.549 33.041 32.500 -0.014 0.000 1.057 54 K HN 0.144 nan 8.250 nan 0.000 0.479 55 P HA 0.032 nan 4.420 nan 0.000 0.264 55 P C -0.517 176.794 177.300 0.017 0.000 1.183 55 P CA 0.015 63.118 63.100 0.006 0.000 0.763 55 P CB 0.997 32.701 31.700 0.007 0.000 0.807 56 G N 2.572 111.384 108.800 0.021 0.000 2.623 56 G HA2 0.563 4.523 3.960 -0.001 0.000 0.290 56 G HA3 0.563 4.523 3.960 -0.001 0.000 0.290 56 G C -3.249 171.667 174.900 0.026 0.000 1.437 56 G CA -1.080 44.034 45.100 0.025 0.000 0.798 56 G HN 0.215 nan 8.290 nan 0.000 0.488 57 P HA 0.253 nan 4.420 nan 0.000 0.276 57 P C -0.124 177.192 177.300 0.026 0.000 1.235 57 P CA -0.274 62.841 63.100 0.025 0.000 0.772 57 P CB 0.211 31.923 31.700 0.021 0.000 0.871 58 N N 0.230 118.947 118.700 0.030 0.000 2.686 58 N HA -0.212 4.527 4.740 -0.001 0.000 0.261 58 N C -0.587 174.941 175.510 0.030 0.000 1.001 58 N CA 0.653 53.722 53.050 0.031 0.000 0.764 58 N CB -1.170 37.331 38.487 0.024 0.000 0.898 58 N HN 0.476 nan 8.380 nan 0.000 0.544 59 K N 0.600 121.019 120.400 0.031 0.000 2.174 59 K HA 0.350 4.669 4.320 -0.001 0.000 0.275 59 K C -2.096 174.519 176.600 0.026 0.000 1.015 59 K CA -1.602 54.698 56.287 0.021 0.000 0.933 59 K CB 0.698 33.203 32.500 0.008 0.000 1.025 59 K HN 0.016 nan 8.250 nan 0.000 0.463 60 P HA 0.160 nan 4.420 nan 0.000 0.274 60 P C -1.376 175.917 177.300 -0.013 0.000 1.237 60 P CA -0.501 62.612 63.100 0.023 0.000 0.793 60 P CB 0.990 32.702 31.700 0.020 0.000 0.977 61 A N 1.377 124.216 122.820 0.032 0.000 2.515 61 A HA 0.780 5.099 4.320 -0.001 0.000 0.296 61 A C -1.062 176.550 177.584 0.047 0.000 1.094 61 A CA -0.752 51.285 52.037 0.000 0.000 0.718 61 A CB 1.066 20.187 19.000 0.203 0.000 1.307 61 A HN 0.443 nan 8.150 nan 0.000 0.408 62 I N 0.860 121.402 120.570 -0.047 0.000 2.433 62 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 62 I C -1.234 175.055 176.117 0.288 0.000 1.001 62 I CA -0.313 61.038 61.300 0.086 0.000 1.119 62 I CB 1.803 39.754 38.000 -0.082 0.000 1.289 62 I HN 0.681 nan 8.210 nan 0.000 0.438 63 F N 7.636 127.753 119.950 0.278 0.000 2.427 63 F HA 0.634 5.161 4.527 -0.001 0.000 0.346 63 F C -0.406 175.497 175.800 0.172 0.000 1.120 63 F CA -0.525 57.683 58.000 0.348 0.000 1.033 63 F CB 1.373 40.658 39.000 0.476 0.000 1.126 63 F HN 0.376 nan 8.300 nan 0.000 0.462 64 M N 6.569 126.027 119.600 -0.236 0.000 2.327 64 M HA 0.346 4.826 4.480 -0.001 0.000 0.298 64 M C -2.069 174.070 176.300 -0.268 0.000 1.065 64 M CA -0.470 54.716 55.300 -0.189 0.000 0.916 64 M CB 1.595 34.072 32.600 -0.205 0.000 1.630 64 M HN 0.728 nan 8.290 nan 0.000 0.442 65 D N 3.187 123.559 120.400 -0.047 0.000 2.527 65 D HA 0.729 5.368 4.640 -0.001 0.000 0.233 65 D C -1.433 174.897 176.300 0.050 0.000 1.063 65 D CA -0.479 53.570 54.000 0.081 0.000 0.880 65 D CB 1.920 42.969 40.800 0.417 0.000 1.457 65 D HN 0.639 nan 8.370 nan 0.000 0.475 66 c N -0.349 118.282 118.600 0.052 0.000 3.080 66 c HA 0.895 5.465 4.570 -0.001 0.000 0.307 66 c C 1.029 175.029 174.090 -0.150 0.000 1.311 66 c CA -0.017 56.286 56.329 -0.042 0.000 1.533 66 c CB 0.992 43.496 42.510 -0.011 0.000 1.970 66 c HN 1.175 nan 8.230 nan 0.000 0.467 67 G N 0.509 109.069 108.800 -0.400 0.000 2.176 67 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.252 67 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.252 67 G C 0.294 175.152 174.900 -0.071 0.000 1.024 67 G CA 0.436 45.156 45.100 -0.635 0.000 0.755 67 G HN 0.638 nan 8.290 nan 0.000 0.507 68 F N 0.338 120.146 119.950 -0.237 0.000 2.095 68 F HA 0.072 4.599 4.527 -0.001 0.000 0.298 68 F C 1.941 177.717 175.800 -0.040 0.000 1.104 68 F CA 1.615 59.519 58.000 -0.159 0.000 1.232 68 F CB -0.159 38.661 39.000 -0.301 0.000 0.987 68 F HN 0.459 nan 8.300 nan 0.000 0.475 69 H N -1.397 117.866 119.070 0.322 0.000 2.541 69 H HA 0.435 4.991 4.556 -0.000 0.000 0.316 69 H C 1.001 176.536 175.328 0.345 0.000 1.043 69 H CA -0.248 55.968 56.048 0.280 0.000 1.232 69 H CB 1.465 31.383 29.762 0.260 0.000 1.406 69 H HN 0.115 nan 8.280 nan 0.000 0.469 70 A N 4.179 127.296 122.820 0.495 0.000 1.892 70 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 70 A C 2.208 180.201 177.584 0.681 0.000 1.188 70 A CA 1.824 54.239 52.037 0.629 0.000 0.631 70 A CB -0.350 19.022 19.000 0.621 0.000 0.822 70 A HN 0.873 nan 8.150 nan 0.000 0.447 71 R N 0.085 120.797 120.500 0.353 0.000 2.307 71 R HA 0.048 4.388 4.340 -0.001 0.000 0.199 71 R C -0.140 176.263 176.300 0.171 0.000 1.000 71 R CA 0.918 57.082 56.100 0.106 0.000 1.023 71 R CB -0.330 29.821 30.300 -0.248 0.000 0.908 71 R HN 0.510 nan 8.270 nan 0.000 0.473 72 E N 1.045 121.505 120.200 0.434 0.000 2.261 72 E HA -0.016 4.334 4.350 -0.001 0.000 0.308 72 E C -0.280 176.744 176.600 0.707 0.000 1.400 72 E CA -0.492 56.238 56.400 0.550 0.000 1.542 72 E CB -0.008 30.012 29.700 0.533 0.000 1.369 72 E HN 0.352 nan 8.360 nan 0.000 0.493 73 W N 0.362 121.794 121.300 0.220 0.000 2.364 73 W HA -0.155 4.505 4.660 -0.000 0.000 0.281 73 W C 1.777 178.477 176.519 0.302 0.000 1.219 73 W CA 0.144 57.516 57.345 0.044 0.000 1.220 73 W CB -0.419 28.754 29.460 -0.479 0.000 1.127 73 W HN 0.419 nan 8.180 nan 0.000 0.556 74 I N 0.896 121.815 120.570 0.581 0.000 2.493 74 I HA -0.246 3.924 4.170 -0.001 0.000 0.254 74 I C 2.636 179.072 176.117 0.531 0.000 1.160 74 I CA 1.899 63.560 61.300 0.602 0.000 1.445 74 I CB -0.793 37.488 38.000 0.468 0.000 1.086 74 I HN -0.061 nan 8.210 nan 0.000 0.433 75 S N -0.174 115.833 115.700 0.512 0.000 2.356 75 S HA -0.256 4.214 4.470 -0.001 0.000 0.223 75 S C 2.127 176.937 174.600 0.350 0.000 1.032 75 S CA 1.500 59.927 58.200 0.377 0.000 1.005 75 S CB -1.139 62.197 63.200 0.228 0.000 0.867 75 S HN 0.629 nan 8.310 nan 0.000 0.449 76 H N 1.840 121.041 119.070 0.218 0.000 2.352 76 H HA 0.027 4.583 4.556 -0.001 0.000 0.299 76 H C 2.692 178.125 175.328 0.174 0.000 1.097 76 H CA 1.182 57.295 56.048 0.109 0.000 1.311 76 H CB -0.502 29.188 29.762 -0.120 0.000 1.377 76 H HN 0.636 nan 8.280 nan 0.000 0.504 77 A N 1.480 124.569 122.820 0.449 0.000 1.933 77 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 77 A C 2.220 180.024 177.584 0.366 0.000 1.175 77 A CA 1.243 53.511 52.037 0.386 0.000 0.628 77 A CB -0.901 18.375 19.000 0.459 0.000 0.814 77 A HN 0.368 nan 8.150 nan 0.000 0.444 78 F N 0.271 120.383 119.950 0.271 0.000 2.134 78 F HA -0.205 4.321 4.527 -0.000 0.000 0.299 78 F C 2.462 178.417 175.800 0.259 0.000 1.097 78 F CA 1.430 59.573 58.000 0.238 0.000 1.264 78 F CB -0.716 38.375 39.000 0.152 0.000 1.001 78 F HN 0.296 nan 8.300 nan 0.000 0.479 79 c N 0.485 119.102 118.600 0.028 0.000 2.413 79 c HA -0.224 4.345 4.570 -0.001 0.000 0.276 79 c C 2.762 176.876 174.090 0.040 0.000 1.248 79 c CA 1.512 57.824 56.329 -0.028 0.000 1.742 79 c CB -1.268 41.295 42.510 0.089 0.000 2.017 79 c HN 0.563 nan 8.230 nan 0.000 0.481 80 Q N -1.243 118.581 119.800 0.041 0.000 2.084 80 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 80 Q C 2.272 178.332 176.000 0.100 0.000 0.978 80 Q CA 1.639 57.418 55.803 -0.039 0.000 0.844 80 Q CB -0.285 28.282 28.738 -0.285 0.000 0.898 80 Q HN 0.814 nan 8.270 nan 0.000 0.426 81 W N 0.404 121.629 121.300 -0.125 0.000 2.342 81 W HA -0.231 4.429 4.660 -0.000 0.000 0.297 81 W C 1.857 178.175 176.519 -0.334 0.000 1.213 81 W CA 1.160 58.349 57.345 -0.261 0.000 1.251 81 W CB -0.385 28.977 29.460 -0.164 0.000 1.136 81 W HN 0.171 nan 8.180 nan 0.000 0.526 82 F N 0.828 120.569 119.950 -0.348 0.000 2.126 82 F HA -0.266 4.261 4.527 -0.001 0.000 0.299 82 F C 2.160 177.833 175.800 -0.211 0.000 1.096 82 F CA 2.429 60.228 58.000 -0.334 0.000 1.255 82 F CB -0.784 37.936 39.000 -0.467 0.000 0.997 82 F HN -0.330 nan 8.300 nan 0.000 0.479 83 V N 1.239 121.151 119.914 -0.003 0.000 2.358 83 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 83 V C 2.578 178.569 176.094 -0.171 0.000 1.047 83 V CA 2.146 64.445 62.300 -0.001 0.000 1.035 83 V CB -0.895 31.136 31.823 0.345 0.000 0.658 83 V HN 0.351 nan 8.190 nan 0.000 0.452 84 R N 0.224 120.535 120.500 -0.315 0.000 2.112 84 R HA -0.235 4.105 4.340 -0.001 0.000 0.242 84 R C 2.321 178.298 176.300 -0.538 0.000 1.137 84 R CA 2.192 57.881 56.100 -0.684 0.000 0.944 84 R CB -0.301 28.999 30.300 -1.666 0.000 0.857 84 R HN 0.518 nan 8.270 nan 0.000 0.435 85 E N 0.153 120.024 120.200 -0.549 0.000 2.051 85 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 85 E C 1.970 178.367 176.600 -0.338 0.000 0.991 85 E CA 1.278 57.443 56.400 -0.393 0.000 0.799 85 E CB -0.306 29.205 29.700 -0.315 0.000 0.748 85 E HN 0.515 nan 8.360 nan 0.000 0.449 86 A N 1.171 123.711 122.820 -0.465 0.000 1.865 86 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 86 A C 2.647 180.135 177.584 -0.160 0.000 1.191 86 A CA 1.770 53.595 52.037 -0.352 0.000 0.623 86 A CB -0.853 17.875 19.000 -0.453 0.000 0.826 86 A HN 0.138 nan 8.150 nan 0.000 0.444 87 V N -0.461 119.357 119.914 -0.161 0.000 2.343 87 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 87 V C 2.509 178.585 176.094 -0.031 0.000 1.051 87 V CA 2.011 64.262 62.300 -0.082 0.000 1.036 87 V CB -0.724 31.045 31.823 -0.089 0.000 0.654 87 V HN 0.590 nan 8.190 nan 0.000 0.451 88 L N 0.832 121.991 121.223 -0.105 0.000 2.056 88 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 88 L C 2.393 179.240 176.870 -0.039 0.000 1.078 88 L CA 2.698 57.469 54.840 -0.115 0.000 0.749 88 L CB -0.659 41.280 42.059 -0.201 0.000 0.901 88 L HN 0.575 nan 8.230 nan 0.000 0.433 89 T N -4.167 110.395 114.554 0.013 0.000 3.069 89 T HA 0.041 4.391 4.350 -0.001 0.000 0.252 89 T C 0.524 175.340 174.700 0.192 0.000 1.053 89 T CA -0.348 61.814 62.100 0.103 0.000 0.964 89 T CB -0.735 68.146 68.868 0.022 0.000 1.005 89 T HN 0.173 nan 8.240 nan 0.000 0.532 90 Y N 2.605 122.939 120.300 0.056 0.000 2.650 90 Y HA 0.399 4.948 4.550 -0.001 0.000 0.331 90 Y C 1.434 177.342 175.900 0.013 0.000 1.165 90 Y CA 0.640 58.749 58.100 0.017 0.000 1.473 90 Y CB -0.251 38.207 38.460 -0.003 0.000 1.224 90 Y HN 0.419 nan 8.280 nan 0.000 0.533 91 G N 4.104 112.579 108.800 -0.542 0.000 2.217 91 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.246 91 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.246 91 G C 0.403 174.925 174.900 -0.630 0.000 0.990 91 G CA 0.554 45.276 45.100 -0.630 0.000 0.627 91 G HN 0.691 nan 8.290 nan 0.000 0.522 92 Y N 0.724 120.935 120.300 -0.149 0.000 2.445 92 Y HA 0.476 5.026 4.550 -0.001 0.000 0.247 92 Y C 1.026 176.871 175.900 -0.092 0.000 1.129 92 Y CA 0.598 58.638 58.100 -0.100 0.000 1.251 92 Y CB 1.037 39.456 38.460 -0.068 0.000 1.176 92 Y HN 0.379 nan 8.280 nan 0.000 0.522 93 E N 0.159 120.353 120.200 -0.010 0.000 2.321 93 E HA 0.166 4.516 4.350 -0.001 0.000 0.281 93 E C 0.130 176.657 176.600 -0.122 0.000 0.910 93 E CA 0.354 56.734 56.400 -0.033 0.000 0.770 93 E CB 1.711 31.422 29.700 0.019 0.000 1.225 93 E HN 0.124 nan 8.360 nan 0.000 0.417 94 S N 3.588 119.183 115.700 -0.174 0.000 2.365 94 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 94 S C 1.389 175.749 174.600 -0.400 0.000 1.039 94 S CA 1.832 59.854 58.200 -0.297 0.000 1.033 94 S CB -0.627 62.353 63.200 -0.367 0.000 0.887 94 S HN 0.731 nan 8.310 nan 0.000 0.447 95 H N 0.396 119.282 119.070 -0.306 0.000 2.299 95 H HA 0.119 4.675 4.556 -0.000 0.000 0.302 95 H C 2.254 176.970 175.328 -1.021 0.000 1.078 95 H CA 1.753 57.414 56.048 -0.646 0.000 1.323 95 H CB -0.377 29.060 29.762 -0.542 0.000 1.381 95 H HN 0.379 nan 8.280 nan 0.000 0.498 96 M N 0.215 119.550 119.600 -0.442 0.000 2.108 96 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 96 M C 2.390 178.684 176.300 -0.011 0.000 1.066 96 M CA 2.020 57.199 55.300 -0.202 0.000 1.107 96 M CB -0.466 32.120 32.600 -0.023 0.000 1.356 96 M HN 0.283 nan 8.290 nan 0.000 0.406 97 T N -0.933 113.597 114.554 -0.041 0.000 2.857 97 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 97 T C 1.782 176.534 174.700 0.086 0.000 1.048 97 T CA 1.773 63.909 62.100 0.059 0.000 1.139 97 T CB -0.402 68.270 68.868 -0.326 0.000 0.874 97 T HN 0.642 nan 8.240 nan 0.000 0.455 98 E N -0.809 119.357 120.200 -0.057 0.000 2.077 98 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 98 E C 1.902 178.644 176.600 0.236 0.000 0.989 98 E CA 1.240 57.656 56.400 0.026 0.000 0.800 98 E CB -0.212 29.451 29.700 -0.063 0.000 0.746 98 E HN 0.561 nan 8.360 nan 0.000 0.452 99 F N 0.978 121.055 119.950 0.212 0.000 2.095 99 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 99 F C 2.347 178.351 175.800 0.341 0.000 1.104 99 F CA 0.922 59.106 58.000 0.308 0.000 1.232 99 F CB -0.998 38.268 39.000 0.444 0.000 0.987 99 F HN 0.075 nan 8.300 nan 0.000 0.475 100 L N -0.677 120.852 121.223 0.510 0.000 2.291 100 L HA -0.135 4.205 4.340 -0.001 0.000 0.214 100 L C 1.857 178.864 176.870 0.229 0.000 1.120 100 L CA 0.991 56.041 54.840 0.349 0.000 0.799 100 L CB -0.725 41.422 42.059 0.147 0.000 0.925 100 L HN 0.212 nan 8.230 nan 0.000 0.446 101 N N -0.385 118.472 118.700 0.263 0.000 2.250 101 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 101 N C 1.567 177.152 175.510 0.126 0.000 1.017 101 N CA 0.567 53.727 53.050 0.183 0.000 0.866 101 N CB 0.253 38.842 38.487 0.170 0.000 0.985 101 N HN 0.196 nan 8.380 nan 0.000 0.429 102 K N 0.178 120.663 120.400 0.141 0.000 2.334 102 K HA 0.227 4.547 4.320 -0.001 0.000 0.195 102 K C 0.318 176.949 176.600 0.051 0.000 1.045 102 K CA 0.315 56.658 56.287 0.094 0.000 1.004 102 K CB 0.762 33.329 32.500 0.110 0.000 0.837 102 K HN 0.134 nan 8.250 nan 0.000 0.510 103 L N 0.947 122.194 121.223 0.039 0.000 2.333 103 L HA 0.356 4.696 4.340 -0.001 0.000 0.263 103 L C -0.749 176.033 176.870 -0.148 0.000 1.014 103 L CA -0.969 53.801 54.840 -0.116 0.000 0.820 103 L CB 2.096 43.966 42.059 -0.315 0.000 1.352 103 L HN -0.143 nan 8.230 nan 0.000 0.421 104 D N 0.847 121.100 120.400 -0.246 0.000 2.185 104 D HA 0.462 5.102 4.640 -0.001 0.000 0.247 104 D C -1.175 174.867 176.300 -0.431 0.000 1.027 104 D CA 0.011 53.866 54.000 -0.242 0.000 0.861 104 D CB 2.026 42.649 40.800 -0.295 0.000 1.202 104 D HN 0.081 nan 8.370 nan 0.000 0.453 105 F N 1.341 121.214 119.950 -0.129 0.000 2.427 105 F HA 0.284 4.810 4.527 -0.001 0.000 0.348 105 F C -0.122 175.580 175.800 -0.164 0.000 1.125 105 F CA -0.920 57.036 58.000 -0.072 0.000 0.989 105 F CB 0.972 40.027 39.000 0.092 0.000 1.165 105 F HN 0.178 nan 8.300 nan 0.000 0.442 106 Y N 3.053 123.437 120.300 0.140 0.000 2.425 106 Y HA 0.469 5.019 4.550 -0.001 0.000 0.347 106 Y C -0.175 175.567 175.900 -0.263 0.000 0.976 106 Y CA -0.796 57.293 58.100 -0.018 0.000 1.190 106 Y CB 0.900 39.396 38.460 0.060 0.000 1.136 106 Y HN 0.195 nan 8.280 nan 0.000 0.517 107 V N 6.278 126.183 119.914 -0.016 0.000 2.357 107 V HA 0.236 4.356 4.120 -0.001 0.000 0.284 107 V C -0.311 175.750 176.094 -0.056 0.000 1.018 107 V CA -0.877 61.378 62.300 -0.075 0.000 0.841 107 V CB 1.641 33.504 31.823 0.066 0.000 0.991 107 V HN 0.631 nan 8.190 nan 0.000 0.437 108 L N 8.563 129.707 121.223 -0.132 0.000 2.297 108 L HA 0.441 4.780 4.340 -0.001 0.000 0.277 108 L C -1.303 175.621 176.870 0.090 0.000 1.040 108 L CA -1.824 53.015 54.840 -0.001 0.000 0.867 108 L CB 2.244 44.301 42.059 -0.003 0.000 1.244 108 L HN 0.432 nan 8.230 nan 0.000 0.433 109 P HA -0.074 nan 4.420 nan 0.000 0.217 109 P C 0.053 177.437 177.300 0.139 0.000 1.151 109 P CA 0.828 64.053 63.100 0.209 0.000 0.828 109 P CB 0.456 32.371 31.700 0.358 0.000 0.788 110 V N 0.883 120.897 119.914 0.167 0.000 2.462 110 V HA 0.116 4.236 4.120 -0.001 0.000 0.288 110 V C 1.057 177.128 176.094 -0.038 0.000 1.020 110 V CA -0.401 61.909 62.300 0.017 0.000 0.857 110 V CB 1.680 33.544 31.823 0.068 0.000 1.013 110 V HN -0.142 nan 8.190 nan 0.000 0.431 111 L N 4.115 125.311 121.223 -0.045 0.000 2.049 111 L HA 0.231 4.571 4.340 -0.001 0.000 0.203 111 L C 1.344 178.134 176.870 -0.133 0.000 1.074 111 L CA 1.755 56.547 54.840 -0.080 0.000 0.749 111 L CB -0.149 41.825 42.059 -0.141 0.000 0.907 111 L HN 0.749 nan 8.230 nan 0.000 0.439 112 N N 0.106 118.753 118.700 -0.089 0.000 3.188 112 N HA 0.068 4.807 4.740 -0.001 0.000 0.279 112 N C 1.025 176.549 175.510 0.023 0.000 1.213 112 N CA -0.133 52.907 53.050 -0.017 0.000 1.138 112 N CB 0.095 38.626 38.487 0.073 0.000 1.417 112 N HN 0.377 nan 8.380 nan 0.000 0.526 113 I N 1.055 121.528 120.570 -0.162 0.000 2.226 113 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 113 I C 1.478 177.528 176.117 -0.110 0.000 1.100 113 I CA 0.940 62.030 61.300 -0.350 0.000 1.374 113 I CB -0.033 37.466 38.000 -0.835 0.000 1.057 113 I HN 0.407 nan 8.210 nan 0.000 0.413 114 D N 0.856 121.238 120.400 -0.031 0.000 2.117 114 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 114 D C 2.242 178.635 176.300 0.155 0.000 0.982 114 D CA 1.587 55.618 54.000 0.053 0.000 0.828 114 D CB -0.658 40.187 40.800 0.074 0.000 0.967 114 D HN 0.388 nan 8.370 nan 0.000 0.464 115 G N -0.261 108.683 108.800 0.240 0.000 2.418 115 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 115 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 115 G C 1.592 176.801 174.900 0.515 0.000 1.158 115 G CA 0.524 45.885 45.100 0.435 0.000 0.771 115 G HN 0.240 nan 8.290 nan 0.000 0.545 116 Y N 1.388 121.882 120.300 0.324 0.000 2.128 116 Y HA -0.102 4.448 4.550 -0.001 0.000 0.284 116 Y C 2.603 178.727 175.900 0.374 0.000 1.154 116 Y CA 1.199 59.513 58.100 0.357 0.000 1.149 116 Y CB -0.308 38.310 38.460 0.263 0.000 0.976 116 Y HN 0.195 nan 8.280 nan 0.000 0.505 117 I N -1.268 119.432 120.570 0.216 0.000 2.208 117 I HA -0.382 3.787 4.170 -0.001 0.000 0.245 117 I C 2.112 178.358 176.117 0.215 0.000 1.097 117 I CA 1.836 63.217 61.300 0.135 0.000 1.363 117 I CB -0.642 37.440 38.000 0.137 0.000 1.051 117 I HN 0.211 nan 8.210 nan 0.000 0.413 118 Y N 1.813 122.170 120.300 0.095 0.000 2.256 118 Y HA -0.306 4.244 4.550 -0.001 0.000 0.288 118 Y C 2.902 178.877 175.900 0.124 0.000 1.155 118 Y CA 2.016 60.134 58.100 0.029 0.000 1.203 118 Y CB -0.526 37.832 38.460 -0.170 0.000 0.980 118 Y HN 0.334 nan 8.280 nan 0.000 0.530 119 T N -4.052 110.691 114.554 0.315 0.000 2.962 119 T HA -0.205 4.145 4.350 -0.001 0.000 0.270 119 T C 1.492 176.322 174.700 0.218 0.000 1.088 119 T CA 1.232 63.506 62.100 0.290 0.000 1.127 119 T CB -0.691 68.497 68.868 0.534 0.000 0.883 119 T HN 0.452 nan 8.240 nan 0.000 0.493 120 W N 2.052 123.379 121.300 0.046 0.000 2.576 120 W HA 0.170 4.830 4.660 -0.000 0.000 0.275 120 W C 2.860 179.362 176.519 -0.028 0.000 1.241 120 W CA 0.993 58.352 57.345 0.022 0.000 1.328 120 W CB -0.174 29.199 29.460 -0.144 0.000 1.092 120 W HN 0.450 nan 8.180 nan 0.000 0.586 121 T N -3.532 111.095 114.554 0.121 0.000 3.039 121 T HA 0.192 4.542 4.350 -0.001 0.000 0.250 121 T C 1.625 176.247 174.700 -0.131 0.000 1.052 121 T CA 0.887 62.996 62.100 0.016 0.000 1.125 121 T CB 0.207 69.086 68.868 0.018 0.000 0.908 121 T HN -0.125 nan 8.240 nan 0.000 0.473 122 K N 0.030 120.228 120.400 -0.337 0.000 2.631 122 K HA 0.355 4.674 4.320 -0.001 0.000 0.200 122 K C -0.358 176.001 176.600 -0.402 0.000 1.481 122 K CA -0.037 55.972 56.287 -0.462 0.000 1.087 122 K CB 0.998 32.977 32.500 -0.869 0.000 1.502 122 K HN 0.199 nan 8.250 nan 0.000 0.560 123 N N 0.426 118.869 118.700 -0.428 0.000 2.594 123 N HA 0.119 4.859 4.740 -0.001 0.000 0.280 123 N C -0.259 175.251 175.510 -0.000 0.000 1.156 123 N CA -0.103 52.865 53.050 -0.137 0.000 0.831 123 N CB 1.379 39.871 38.487 0.007 0.000 1.379 123 N HN -0.138 nan 8.380 nan 0.000 0.536 124 R N 3.037 123.500 120.500 -0.062 0.000 2.193 124 R HA 0.157 4.496 4.340 -0.001 0.000 0.229 124 R C 0.884 177.129 176.300 -0.092 0.000 1.110 124 R CA 1.562 57.574 56.100 -0.147 0.000 0.988 124 R CB 0.010 30.137 30.300 -0.289 0.000 0.871 124 R HN 0.572 nan 8.270 nan 0.000 0.458 125 M N -0.403 119.206 119.600 0.015 0.000 2.475 125 M HA 0.082 4.562 4.480 -0.001 0.000 0.261 125 M C -0.431 175.926 176.300 0.094 0.000 1.177 125 M CA -0.314 54.994 55.300 0.013 0.000 0.979 125 M CB -0.532 32.086 32.600 0.030 0.000 1.482 125 M HN 0.186 nan 8.290 nan 0.000 0.484 126 W N 1.689 123.022 121.300 0.056 0.000 2.158 126 W HA 0.010 4.670 4.660 -0.001 0.000 0.339 126 W C 1.030 177.596 176.519 0.079 0.000 1.294 126 W CA 0.640 58.065 57.345 0.134 0.000 1.231 126 W CB 0.815 30.479 29.460 0.341 0.000 1.143 126 W HN 0.325 nan 8.180 nan 0.000 0.571 127 R N 2.512 122.629 120.500 -0.638 0.000 2.320 127 R HA 0.101 4.441 4.340 -0.001 0.000 0.193 127 R C 0.471 176.653 176.300 -0.196 0.000 0.885 127 R CA 0.107 56.002 56.100 -0.342 0.000 1.085 127 R CB 0.252 30.283 30.300 -0.447 0.000 1.253 127 R HN 0.316 nan 8.270 nan 0.000 0.636 128 K N 0.956 121.037 120.400 -0.531 0.000 2.318 128 K HA 0.129 4.449 4.320 -0.001 0.000 0.243 128 K C 0.302 177.081 176.600 0.298 0.000 1.047 128 K CA 0.194 56.442 56.287 -0.066 0.000 0.937 128 K CB 0.653 33.056 32.500 -0.160 0.000 1.225 128 K HN 0.154 nan 8.250 nan 0.000 0.506 129 T N -0.911 113.784 114.554 0.235 0.000 2.652 129 T HA 0.137 4.486 4.350 -0.001 0.000 0.319 129 T C 0.804 175.650 174.700 0.243 0.000 1.029 129 T CA -0.324 61.897 62.100 0.202 0.000 0.990 129 T CB 0.450 69.353 68.868 0.059 0.000 1.098 129 T HN 0.352 nan 8.240 nan 0.000 0.520 130 R N 0.402 120.909 120.500 0.012 0.000 2.613 130 R HA 0.266 4.605 4.340 -0.001 0.000 0.361 130 R C 0.597 176.589 176.300 -0.513 0.000 1.072 130 R CA -0.222 55.771 56.100 -0.179 0.000 1.089 130 R CB -0.224 29.957 30.300 -0.199 0.000 1.343 130 R HN 0.858 nan 8.270 nan 0.000 0.571 131 S N -0.496 114.765 115.700 -0.731 0.000 2.603 131 S HA 0.284 4.753 4.470 -0.001 0.000 0.268 131 S C 0.485 174.625 174.600 -0.767 0.000 1.317 131 S CA -0.207 57.057 58.200 -1.561 0.000 1.012 131 S CB 1.605 64.258 63.200 -0.911 0.000 0.926 131 S HN -0.033 nan 8.310 nan 0.000 0.539 132 T N 2.338 116.489 114.554 -0.672 0.000 2.913 132 T HA 0.376 4.726 4.350 -0.001 0.000 0.287 132 T C -0.374 174.280 174.700 -0.078 0.000 1.008 132 T CA -0.535 61.451 62.100 -0.190 0.000 1.067 132 T CB 0.062 68.924 68.868 -0.009 0.000 0.996 132 T HN 0.640 nan 8.240 nan 0.000 0.513 133 N N 1.432 120.111 118.700 -0.035 0.000 2.321 133 N HA 0.522 5.262 4.740 -0.001 0.000 0.299 133 N C -0.581 174.929 175.510 -0.001 0.000 1.048 133 N CA -0.507 52.541 53.050 -0.003 0.000 0.836 133 N CB 1.874 40.327 38.487 -0.057 0.000 1.269 133 N HN 0.710 nan 8.380 nan 0.000 0.486 134 A N 0.329 123.162 122.820 0.022 0.000 2.462 134 A HA 0.503 4.823 4.320 -0.001 0.000 0.243 134 A C 1.278 178.862 177.584 0.001 0.000 1.076 134 A CA 0.693 52.741 52.037 0.018 0.000 0.773 134 A CB -0.359 18.660 19.000 0.032 0.000 1.010 134 A HN 0.965 nan 8.150 nan 0.000 0.493 135 G N 0.323 109.123 108.800 -0.000 0.000 2.148 135 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.254 135 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.254 135 G C 0.386 175.275 174.900 -0.019 0.000 0.981 135 G CA 1.122 46.218 45.100 -0.007 0.000 0.670 135 G HN 2.114 nan 8.290 nan 0.000 0.528 136 T N -2.166 112.373 114.554 -0.025 0.000 2.802 136 T HA 0.591 4.941 4.350 -0.001 0.000 0.311 136 T C 1.160 175.845 174.700 -0.025 0.000 1.405 136 T CA 1.104 63.184 62.100 -0.033 0.000 1.016 136 T CB 1.025 69.856 68.868 -0.061 0.000 1.352 136 T HN 0.950 nan 8.240 nan 0.000 0.498 137 T N -0.546 113.997 114.554 -0.019 0.000 3.086 137 T HA 0.240 4.590 4.350 -0.001 0.000 0.250 137 T C 0.920 175.612 174.700 -0.012 0.000 1.074 137 T CA -0.106 61.987 62.100 -0.012 0.000 0.988 137 T CB -0.854 68.012 68.868 -0.003 0.000 0.988 137 T HN 0.577 nan 8.240 nan 0.000 0.530 138 c N 2.983 121.572 118.600 -0.019 0.000 2.653 138 c HA 0.435 5.005 4.570 -0.001 0.000 0.421 138 c C 0.625 174.715 174.090 -0.000 0.000 1.334 138 c CA -1.070 55.259 56.329 -0.000 0.000 1.885 138 c CB -1.043 41.443 42.510 -0.039 0.000 2.645 138 c HN 0.486 nan 8.230 nan 0.000 0.601 139 I N 2.888 123.504 120.570 0.077 0.000 2.460 139 I HA 0.646 4.816 4.170 -0.001 0.000 0.298 139 I C 0.693 176.934 176.117 0.206 0.000 0.989 139 I CA 0.749 62.087 61.300 0.063 0.000 1.173 139 I CB 0.668 38.640 38.000 -0.046 0.000 1.338 139 I HN 1.021 nan 8.210 nan 0.000 0.456 140 G N 4.120 112.981 108.800 0.102 0.000 2.692 140 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 140 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 140 G C -0.632 174.393 174.900 0.207 0.000 1.243 140 G CA -0.905 44.295 45.100 0.167 0.000 0.782 140 G HN 0.662 nan 8.290 nan 0.000 0.625 141 T N 1.203 115.860 114.554 0.172 0.000 2.887 141 T HA 0.529 4.878 4.350 -0.001 0.000 0.288 141 T C -0.492 174.278 174.700 0.118 0.000 1.021 141 T CA -0.312 61.895 62.100 0.179 0.000 1.000 141 T CB 1.812 70.717 68.868 0.062 0.000 1.034 141 T HN 0.766 nan 8.240 nan 0.000 0.467 142 D N 3.253 123.724 120.400 0.117 0.000 2.325 142 D HA 0.186 4.826 4.640 -0.001 0.000 0.251 142 D C -1.272 175.159 176.300 0.219 0.000 1.196 142 D CA -2.242 51.868 54.000 0.182 0.000 0.866 142 D CB 1.460 42.361 40.800 0.168 0.000 1.101 142 D HN 0.079 nan 8.370 nan 0.000 0.476 143 P HA -0.124 nan 4.420 nan 0.000 0.218 143 P C 0.724 178.320 177.300 0.494 0.000 1.149 143 P CA 0.708 63.923 63.100 0.191 0.000 0.817 143 P CB 0.332 31.999 31.700 -0.056 0.000 0.785 144 N N -0.429 118.626 118.700 0.593 0.000 2.362 144 N HA -0.001 4.739 4.740 -0.001 0.000 0.204 144 N C 0.822 176.579 175.510 0.412 0.000 1.166 144 N CA 0.172 53.570 53.050 0.579 0.000 0.831 144 N CB -0.224 38.520 38.487 0.429 0.000 1.008 144 N HN -0.104 nan 8.380 nan 0.000 0.472 145 R N -0.953 119.758 120.500 0.352 0.000 2.572 145 R HA 0.229 4.569 4.340 -0.001 0.000 0.370 145 R C 0.331 176.813 176.300 0.303 0.000 1.005 145 R CA -0.091 56.154 56.100 0.243 0.000 1.146 145 R CB -0.379 29.986 30.300 0.109 0.000 1.390 145 R HN 0.239 nan 8.270 nan 0.000 0.553 146 N N 0.052 118.952 118.700 0.333 0.000 2.203 146 N HA 0.120 4.859 4.740 -0.001 0.000 0.207 146 N C -0.625 174.839 175.510 -0.076 0.000 1.130 146 N CA -0.046 53.106 53.050 0.170 0.000 0.861 146 N CB 0.446 38.897 38.487 -0.059 0.000 1.005 146 N HN -0.108 nan 8.380 nan 0.000 0.507 147 F N 0.827 120.825 119.950 0.080 0.000 2.378 147 F HA 0.159 4.686 4.527 -0.001 0.000 0.325 147 F C 0.965 176.757 175.800 -0.013 0.000 1.097 147 F CA -0.775 57.154 58.000 -0.119 0.000 1.079 147 F CB 0.678 39.617 39.000 -0.101 0.000 1.240 147 F HN -0.116 nan 8.300 nan 0.000 0.519 148 D N 1.852 122.262 120.400 0.016 0.000 2.608 148 D HA 0.393 5.033 4.640 -0.001 0.000 0.224 148 D C -0.867 175.597 176.300 0.274 0.000 1.123 148 D CA 0.234 54.304 54.000 0.117 0.000 1.030 148 D CB -0.384 40.446 40.800 0.049 0.000 1.093 148 D HN 0.545 nan 8.370 nan 0.000 0.497 149 A N 1.600 124.525 122.820 0.175 0.000 2.855 149 A HA 0.590 4.910 4.320 -0.001 0.000 0.313 149 A C 0.932 178.157 177.584 -0.599 0.000 1.173 149 A CA -0.325 51.623 52.037 -0.148 0.000 0.753 149 A CB 0.367 19.492 19.000 0.208 0.000 1.200 149 A HN 0.533 nan 8.150 nan 0.000 0.442 150 G N 0.582 108.934 108.800 -0.746 0.000 2.273 150 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.280 150 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.280 150 G C 0.199 175.054 174.900 -0.076 0.000 1.047 150 G CA 0.443 45.285 45.100 -0.429 0.000 0.869 150 G HN 1.641 nan 8.290 nan 0.000 0.502 151 W N -0.888 120.328 121.300 -0.140 0.000 2.385 151 W HA 0.320 4.979 4.660 -0.000 0.000 0.336 151 W C 1.321 177.813 176.519 -0.046 0.000 1.351 151 W CA 0.867 58.171 57.345 -0.069 0.000 1.295 151 W CB -0.051 29.367 29.460 -0.070 0.000 1.239 151 W HN 1.006 nan 8.180 nan 0.000 0.565 152 C N 4.695 123.373 119.300 -1.036 0.000 4.432 152 C HA -0.271 4.189 4.460 -0.001 0.000 0.294 152 C C 1.500 176.220 174.990 -0.451 0.000 1.398 152 C CA 1.365 59.785 59.018 -0.996 0.000 1.988 152 C CB -2.712 24.024 27.740 -1.673 0.000 1.251 152 C HN 0.952 nan 8.230 nan 0.000 0.791 153 T N -1.992 112.413 114.554 -0.249 0.000 3.440 153 T HA 0.469 4.819 4.350 -0.001 0.000 0.308 153 T C 0.576 175.230 174.700 -0.077 0.000 1.249 153 T CA 0.571 62.603 62.100 -0.112 0.000 0.903 153 T CB -0.114 68.737 68.868 -0.028 0.000 2.240 153 T HN 0.509 nan 8.240 nan 0.000 0.546 154 T N 0.770 115.312 114.554 -0.020 0.000 2.916 154 T HA 0.457 4.806 4.350 -0.001 0.000 0.303 154 T C 1.394 176.087 174.700 -0.011 0.000 1.025 154 T CA 0.504 62.600 62.100 -0.008 0.000 1.142 154 T CB 0.105 68.990 68.868 0.029 0.000 0.947 154 T HN 1.465 nan 8.240 nan 0.000 0.544 155 G N 1.108 109.899 108.800 -0.014 0.000 2.176 155 G HA2 0.044 4.004 3.960 -0.001 0.000 0.253 155 G HA3 0.044 4.004 3.960 -0.001 0.000 0.253 155 G C 0.064 174.955 174.900 -0.015 0.000 0.979 155 G CA -0.153 44.944 45.100 -0.004 0.000 0.641 155 G HN 1.259 nan 8.290 nan 0.000 0.530 156 A N -0.386 122.404 122.820 -0.049 0.000 2.374 156 A HA 0.874 5.194 4.320 -0.001 0.000 0.305 156 A C 0.038 177.574 177.584 -0.081 0.000 1.053 156 A CA 0.657 52.648 52.037 -0.075 0.000 0.726 156 A CB 1.666 20.576 19.000 -0.149 0.000 1.229 156 A HN 1.510 nan 8.150 nan 0.000 0.431 157 S N 0.536 116.221 115.700 -0.025 0.000 2.585 157 S HA 0.440 4.910 4.470 -0.001 0.000 0.277 157 S C 1.351 176.001 174.600 0.083 0.000 1.241 157 S CA 0.315 58.526 58.200 0.018 0.000 1.041 157 S CB 0.716 63.945 63.200 0.048 0.000 0.987 157 S HN 1.225 nan 8.310 nan 0.000 0.512 158 T N 0.193 114.789 114.554 0.069 0.000 3.129 158 T HA 0.131 4.480 4.350 -0.001 0.000 0.251 158 T C 0.225 175.038 174.700 0.187 0.000 1.117 158 T CA -0.084 62.099 62.100 0.138 0.000 1.034 158 T CB -0.190 68.700 68.868 0.037 0.000 0.968 158 T HN 0.517 nan 8.240 nan 0.000 0.526 159 D N 2.764 123.215 120.400 0.085 0.000 2.280 159 D HA 0.231 4.870 4.640 -0.001 0.000 0.243 159 D C -1.495 174.594 176.300 -0.351 0.000 1.129 159 D CA -2.636 51.308 54.000 -0.092 0.000 0.848 159 D CB 2.106 42.870 40.800 -0.060 0.000 1.107 159 D HN -0.007 nan 8.370 nan 0.000 0.471 160 P HA -0.070 nan 4.420 nan 0.000 0.225 160 P C 0.961 177.986 177.300 -0.459 0.000 1.148 160 P CA 0.491 62.872 63.100 -1.199 0.000 0.779 160 P CB 0.145 31.332 31.700 -0.854 0.000 0.780 161 c N -0.653 117.797 118.600 -0.250 0.000 2.626 161 c HA 0.180 4.750 4.570 -0.001 0.000 0.266 161 c C 0.783 174.824 174.090 -0.081 0.000 1.317 161 c CA -0.139 56.121 56.329 -0.116 0.000 1.716 161 c CB -1.540 40.924 42.510 -0.077 0.000 1.819 161 c HN 0.186 nan 8.230 nan 0.000 0.578 162 D N 0.654 121.007 120.400 -0.079 0.000 2.277 162 D HA 0.156 4.795 4.640 -0.001 0.000 0.250 162 D C 0.991 177.266 176.300 -0.042 0.000 1.032 162 D CA -0.290 53.686 54.000 -0.041 0.000 0.947 162 D CB 0.558 41.354 40.800 -0.007 0.000 1.159 162 D HN 0.080 nan 8.370 nan 0.000 0.460 163 E N -0.220 119.933 120.200 -0.077 0.000 2.482 163 E HA -0.039 4.310 4.350 -0.001 0.000 0.196 163 E C 0.542 177.092 176.600 -0.083 0.000 1.047 163 E CA 0.658 56.975 56.400 -0.139 0.000 0.869 163 E CB 0.189 29.789 29.700 -0.167 0.000 0.836 163 E HN 0.246 nan 8.360 nan 0.000 0.520 164 T N 0.447 114.996 114.554 -0.009 0.000 3.182 164 T HA 0.024 4.373 4.350 -0.001 0.000 0.277 164 T C -0.403 174.344 174.700 0.078 0.000 1.013 164 T CA -0.425 61.691 62.100 0.027 0.000 0.900 164 T CB -0.218 68.650 68.868 -0.000 0.000 1.098 164 T HN 0.067 nan 8.240 nan 0.000 0.543 165 Y N 1.498 121.779 120.300 -0.031 0.000 2.721 165 Y HA 0.026 4.576 4.550 -0.001 0.000 0.329 165 Y C 1.235 177.151 175.900 0.026 0.000 1.211 165 Y CA -1.027 57.063 58.100 -0.016 0.000 1.512 165 Y CB 0.146 38.598 38.460 -0.013 0.000 1.249 165 Y HN 0.289 nan 8.280 nan 0.000 0.549 166 C N 4.399 123.415 119.300 -0.473 0.000 2.626 166 C HA 0.558 5.017 4.460 -0.001 0.000 0.266 166 C C 1.144 175.956 174.990 -0.298 0.000 1.317 166 C CA 0.121 58.949 59.018 -0.317 0.000 1.716 166 C CB -1.641 25.836 27.740 -0.438 0.000 1.819 166 C HN 1.294 nan 8.230 nan 0.000 0.578 167 G N 1.262 109.342 108.800 -1.200 0.000 2.661 167 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.685 167 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.685 167 G C 0.577 175.414 174.900 -0.105 0.000 1.298 167 G CA 0.042 44.792 45.100 -0.582 0.000 0.855 167 G HN 0.710 nan 8.290 nan 0.000 0.560 168 S N -0.633 115.113 115.700 0.077 0.000 2.453 168 S HA 0.550 5.019 4.470 -0.001 0.000 0.231 168 S C 1.121 175.781 174.600 0.101 0.000 1.005 168 S CA 1.837 60.135 58.200 0.163 0.000 0.949 168 S CB 0.108 63.373 63.200 0.109 0.000 0.774 168 S HN 2.508 nan 8.310 nan 0.000 0.510 169 A N 0.031 122.766 122.820 -0.142 0.000 2.597 169 A HA 0.747 5.067 4.320 -0.001 0.000 0.292 169 A C -0.527 176.415 177.584 -1.070 0.000 1.057 169 A CA -0.536 51.072 52.037 -0.715 0.000 0.674 169 A CB 0.181 18.917 19.000 -0.440 0.000 1.278 169 A HN 1.005 nan 8.150 nan 0.000 0.416 170 A N 0.620 122.360 122.820 -1.799 0.000 2.546 170 A HA 0.488 4.807 4.320 -0.001 0.000 0.243 170 A C 0.686 177.835 177.584 -0.725 0.000 1.063 170 A CA 1.206 52.429 52.037 -1.357 0.000 0.757 170 A CB -0.739 17.608 19.000 -1.089 0.000 0.991 170 A HN 1.484 nan 8.150 nan 0.000 0.503 171 E N 0.849 120.679 120.200 -0.617 0.000 2.791 171 E HA -0.252 4.097 4.350 -0.001 0.000 0.271 171 E C 1.229 177.608 176.600 -0.368 0.000 1.044 171 E CA 0.718 56.801 56.400 -0.528 0.000 0.814 171 E CB -2.019 27.385 29.700 -0.492 0.000 1.400 171 E HN 1.062 nan 8.360 nan 0.000 0.423 172 S N -0.485 115.020 115.700 -0.326 0.000 2.402 172 S HA -0.125 4.344 4.470 -0.001 0.000 0.229 172 S C 0.844 175.357 174.600 -0.145 0.000 1.021 172 S CA 0.643 58.721 58.200 -0.203 0.000 0.974 172 S CB 0.170 63.279 63.200 -0.151 0.000 0.800 172 S HN 0.195 nan 8.310 nan 0.000 0.484 173 E N 1.793 121.889 120.200 -0.173 0.000 2.338 173 E HA 0.256 4.606 4.350 -0.001 0.000 0.272 173 E C 0.583 177.107 176.600 -0.127 0.000 1.029 173 E CA -0.158 56.172 56.400 -0.118 0.000 0.872 173 E CB 0.805 30.427 29.700 -0.130 0.000 1.015 173 E HN 0.405 nan 8.360 nan 0.000 0.417 174 K N 1.949 122.318 120.400 -0.051 0.000 2.103 174 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 174 K C 1.445 177.989 176.600 -0.095 0.000 1.048 174 K CA 1.504 57.755 56.287 -0.061 0.000 0.930 174 K CB 0.128 32.618 32.500 -0.016 0.000 0.716 174 K HN 0.340 nan 8.250 nan 0.000 0.444 175 E N -0.254 119.885 120.200 -0.102 0.000 2.072 175 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 175 E C 2.133 178.632 176.600 -0.169 0.000 0.985 175 E CA 1.897 58.223 56.400 -0.123 0.000 0.801 175 E CB -0.355 29.264 29.700 -0.134 0.000 0.750 175 E HN 0.452 nan 8.360 nan 0.000 0.452 176 T N -0.867 113.524 114.554 -0.271 0.000 2.857 176 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 176 T C 1.869 176.293 174.700 -0.459 0.000 1.048 176 T CA 1.079 62.902 62.100 -0.461 0.000 1.139 176 T CB -0.099 68.263 68.868 -0.844 0.000 0.874 176 T HN -0.001 nan 8.240 nan 0.000 0.455 177 K N 1.451 121.641 120.400 -0.350 0.000 2.057 177 K HA -0.004 4.316 4.320 -0.001 0.000 0.207 177 K C 2.615 179.127 176.600 -0.147 0.000 1.049 177 K CA 1.259 57.386 56.287 -0.266 0.000 0.931 177 K CB -0.616 31.767 32.500 -0.195 0.000 0.714 177 K HN 0.422 nan 8.250 nan 0.000 0.440 178 A N 1.523 124.287 122.820 -0.094 0.000 1.902 178 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 178 A C 2.127 179.745 177.584 0.057 0.000 1.181 178 A CA 1.365 53.396 52.037 -0.011 0.000 0.623 178 A CB -0.591 18.401 19.000 -0.013 0.000 0.818 178 A HN 0.445 nan 8.150 nan 0.000 0.443 179 L N -0.749 120.507 121.223 0.055 0.000 2.027 179 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 179 L C 2.815 179.766 176.870 0.135 0.000 1.074 179 L CA 1.562 56.501 54.840 0.165 0.000 0.745 179 L CB -0.387 41.833 42.059 0.267 0.000 0.898 179 L HN 0.368 nan 8.230 nan 0.000 0.433 180 A N -0.423 122.390 122.820 -0.012 0.000 1.902 180 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 180 A C 1.887 179.527 177.584 0.093 0.000 1.181 180 A CA 2.000 53.954 52.037 -0.139 0.000 0.623 180 A CB -0.752 17.892 19.000 -0.594 0.000 0.818 180 A HN 0.527 nan 8.150 nan 0.000 0.443 181 D N -1.132 119.293 120.400 0.041 0.000 2.097 181 D HA -0.139 4.501 4.640 -0.001 0.000 0.195 181 D C 1.615 177.969 176.300 0.090 0.000 0.989 181 D CA 1.260 55.297 54.000 0.061 0.000 0.827 181 D CB -0.457 40.364 40.800 0.034 0.000 0.966 181 D HN 0.475 nan 8.370 nan 0.000 0.456 182 F N 1.237 121.194 119.950 0.011 0.000 2.102 182 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 182 F C 2.215 177.996 175.800 -0.031 0.000 1.105 182 F CA 1.224 59.221 58.000 -0.005 0.000 1.239 182 F CB -0.194 38.820 39.000 0.024 0.000 0.991 182 F HN -0.118 nan 8.300 nan 0.000 0.474 183 I N 0.032 120.659 120.570 0.094 0.000 2.179 183 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 183 I C 2.514 178.609 176.117 -0.037 0.000 1.088 183 I CA 1.328 62.623 61.300 -0.008 0.000 1.357 183 I CB -0.531 37.519 38.000 0.083 0.000 1.051 183 I HN 0.074 nan 8.210 nan 0.000 0.409 184 R N 0.702 121.252 120.500 0.084 0.000 2.105 184 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 184 R C 1.880 178.137 176.300 -0.071 0.000 1.135 184 R CA 1.348 57.462 56.100 0.022 0.000 0.967 184 R CB -0.408 29.955 30.300 0.105 0.000 0.861 184 R HN 0.413 nan 8.270 nan 0.000 0.442 185 N N 0.682 119.303 118.700 -0.131 0.000 2.459 185 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 185 N C -0.400 174.965 175.510 -0.242 0.000 1.046 185 N CA 0.814 53.758 53.050 -0.177 0.000 0.904 185 N CB 0.045 38.413 38.487 -0.199 0.000 0.964 185 N HN 0.196 nan 8.380 nan 0.000 0.444 186 N N -0.444 118.065 118.700 -0.318 0.000 2.626 186 N HA 0.076 4.815 4.740 -0.001 0.000 0.249 186 N C 0.483 175.917 175.510 -0.127 0.000 1.021 186 N CA -0.148 52.739 53.050 -0.273 0.000 0.886 186 N CB 1.330 39.506 38.487 -0.517 0.000 1.149 186 N HN -0.041 nan 8.380 nan 0.000 0.517 187 S N 0.323 115.999 115.700 -0.039 0.000 2.413 187 S HA -0.393 4.077 4.470 -0.001 0.000 0.299 187 S C 1.523 176.131 174.600 0.014 0.000 1.395 187 S CA 2.245 60.434 58.200 -0.017 0.000 1.381 187 S CB -1.346 61.844 63.200 -0.017 0.000 1.679 187 S HN 0.635 nan 8.310 nan 0.000 0.753 188 S N 0.553 116.276 115.700 0.038 0.000 2.506 188 S HA 0.443 4.912 4.470 -0.001 0.000 0.219 188 S C 0.556 175.228 174.600 0.121 0.000 1.031 188 S CA -0.054 58.195 58.200 0.082 0.000 0.911 188 S CB -0.338 62.933 63.200 0.117 0.000 0.812 188 S HN 0.622 nan 8.310 nan 0.000 0.497 189 I N 3.036 123.686 120.570 0.134 0.000 2.436 189 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 189 I C 0.902 177.107 176.117 0.146 0.000 1.083 189 I CA -0.434 60.983 61.300 0.193 0.000 1.372 189 I CB 0.952 39.087 38.000 0.224 0.000 1.408 189 I HN 0.070 nan 8.210 nan 0.000 0.516 190 K N 5.045 125.546 120.400 0.169 0.000 2.352 190 K HA 0.391 4.710 4.320 -0.001 0.000 0.194 190 K C 0.234 177.004 176.600 0.282 0.000 1.038 190 K CA 0.229 56.629 56.287 0.189 0.000 1.023 190 K CB 0.669 33.276 32.500 0.178 0.000 0.840 190 K HN 0.644 nan 8.250 nan 0.000 0.519 191 A N 0.472 123.466 122.820 0.290 0.000 2.572 191 A HA 0.595 4.915 4.320 -0.001 0.000 0.295 191 A C -2.023 175.807 177.584 0.410 0.000 1.072 191 A CA -0.647 51.606 52.037 0.360 0.000 0.691 191 A CB 1.242 20.443 19.000 0.335 0.000 1.291 191 A HN 0.133 nan 8.150 nan 0.000 0.404 192 Y N 1.811 122.282 120.300 0.285 0.000 2.326 192 Y HA 0.691 5.240 4.550 -0.001 0.000 0.329 192 Y C -1.601 174.502 175.900 0.339 0.000 0.973 192 Y CA -0.924 57.363 58.100 0.312 0.000 1.162 192 Y CB 1.334 39.915 38.460 0.202 0.000 1.147 192 Y HN 0.598 nan 8.280 nan 0.000 0.456 193 L N 6.027 127.101 121.223 -0.250 0.000 2.356 193 L HA 0.604 4.944 4.340 -0.001 0.000 0.277 193 L C -0.413 176.262 176.870 -0.325 0.000 0.996 193 L CA -0.828 53.956 54.840 -0.094 0.000 0.822 193 L CB 2.221 44.309 42.059 0.048 0.000 1.256 193 L HN 0.628 nan 8.230 nan 0.000 0.413 194 T N 4.282 118.751 114.554 -0.142 0.000 2.881 194 T HA 0.588 4.938 4.350 -0.001 0.000 0.291 194 T C -0.662 174.107 174.700 0.116 0.000 0.990 194 T CA -0.445 61.578 62.100 -0.129 0.000 0.976 194 T CB 0.627 69.370 68.868 -0.209 0.000 0.970 194 T HN 0.260 nan 8.240 nan 0.000 0.438 195 I N 6.351 126.922 120.570 0.002 0.000 2.336 195 I HA 0.479 4.649 4.170 -0.001 0.000 0.292 195 I C 0.601 176.684 176.117 -0.056 0.000 0.991 195 I CA -0.542 60.811 61.300 0.089 0.000 1.227 195 I CB 0.806 38.871 38.000 0.109 0.000 1.366 195 I HN 0.711 nan 8.210 nan 0.000 0.466 196 H N 3.169 122.349 119.070 0.182 0.000 2.960 196 H HA 0.682 5.238 4.556 -0.001 0.000 0.303 196 H C -0.232 175.259 175.328 0.272 0.000 1.412 196 H CA -0.527 55.656 56.048 0.225 0.000 1.227 196 H CB 2.424 32.301 29.762 0.193 0.000 1.912 196 H HN 0.647 nan 8.280 nan 0.000 0.583 197 S N -0.570 115.423 115.700 0.488 0.000 2.903 197 S HA 0.366 4.836 4.470 -0.001 0.000 0.314 197 S C -0.593 174.227 174.600 0.368 0.000 1.177 197 S CA -0.861 57.591 58.200 0.421 0.000 0.859 197 S CB 0.736 64.205 63.200 0.448 0.000 1.265 197 S HN 0.619 nan 8.310 nan 0.000 0.584 198 Y N 0.107 120.490 120.300 0.138 0.000 2.219 198 Y HA 0.616 5.166 4.550 -0.001 0.000 0.375 198 Y C 1.359 177.223 175.900 -0.061 0.000 1.333 198 Y CA 0.231 58.320 58.100 -0.019 0.000 1.799 198 Y CB -0.142 38.224 38.460 -0.156 0.000 1.611 198 Y HN 1.724 nan 8.280 nan 0.000 0.635 199 S N -3.388 112.342 115.700 0.050 0.000 1.901 199 S HA -0.268 4.202 4.470 -0.001 0.000 0.250 199 S C -0.182 174.286 174.600 -0.220 0.000 1.285 199 S CA 0.274 58.423 58.200 -0.086 0.000 1.166 199 S CB -2.493 60.562 63.200 -0.242 0.000 1.458 199 S HN 1.082 nan 8.310 nan 0.000 0.610 200 Q N 0.917 120.492 119.800 -0.375 0.000 2.444 200 Q HA -0.122 4.217 4.340 -0.001 0.000 0.343 200 Q C -0.218 175.285 176.000 -0.829 0.000 1.458 200 Q CA 1.619 56.798 55.803 -1.040 0.000 0.903 200 Q CB -1.687 26.544 28.738 -0.844 0.000 1.127 200 Q HN 0.907 nan 8.270 nan 0.000 0.344 201 M N -0.315 119.031 119.600 -0.424 0.000 2.520 201 M HA 0.644 5.124 4.480 -0.001 0.000 0.283 201 M C -0.770 175.574 176.300 0.074 0.000 1.237 201 M CA -0.991 54.270 55.300 -0.065 0.000 0.885 201 M CB 2.024 34.567 32.600 -0.096 0.000 1.727 201 M HN 0.121 nan 8.290 nan 0.000 0.468 202 I N 3.307 123.905 120.570 0.047 0.000 2.390 202 I HA 0.472 4.642 4.170 -0.001 0.000 0.283 202 I C -1.007 175.105 176.117 -0.009 0.000 1.016 202 I CA -0.501 60.690 61.300 -0.182 0.000 1.151 202 I CB 1.252 39.002 38.000 -0.416 0.000 1.293 202 I HN 0.538 nan 8.210 nan 0.000 0.458 203 L N 6.810 128.028 121.223 -0.009 0.000 2.334 203 L HA 0.594 4.934 4.340 -0.001 0.000 0.270 203 L C -0.716 176.226 176.870 0.121 0.000 1.018 203 L CA -0.895 53.928 54.840 -0.028 0.000 0.811 203 L CB 1.615 43.613 42.059 -0.101 0.000 1.271 203 L HN 0.482 nan 8.230 nan 0.000 0.443 204 Y N 0.121 120.391 120.300 -0.051 0.000 2.677 204 Y HA 0.680 5.229 4.550 -0.001 0.000 0.334 204 Y C -2.967 172.745 175.900 -0.313 0.000 1.154 204 Y CA -3.481 54.488 58.100 -0.218 0.000 1.070 204 Y CB 0.271 38.534 38.460 -0.327 0.000 1.294 204 Y HN 0.245 nan 8.280 nan 0.000 0.475 205 P HA 0.194 nan 4.420 nan 0.000 0.271 205 P C -1.686 175.258 177.300 -0.594 0.000 1.226 205 P CA 0.693 63.435 63.100 -0.597 0.000 0.765 205 P CB -0.043 30.938 31.700 -1.198 0.000 0.835 206 Y N 0.611 120.724 120.300 -0.312 0.000 2.442 206 Y HA 0.296 4.845 4.550 -0.001 0.000 0.344 206 Y C 1.116 176.818 175.900 -0.331 0.000 0.976 206 Y CA -0.169 57.716 58.100 -0.357 0.000 1.040 206 Y CB 2.201 40.359 38.460 -0.502 0.000 1.228 206 Y HN 0.207 nan 8.280 nan 0.000 0.451 207 S N 0.532 116.181 115.700 -0.084 0.000 2.578 207 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 207 S C 0.858 175.429 174.600 -0.048 0.000 1.022 207 S CA -0.206 57.933 58.200 -0.102 0.000 0.967 207 S CB 0.018 63.184 63.200 -0.058 0.000 0.914 207 S HN 0.784 nan 8.310 nan 0.000 0.515 208 Y N 1.041 121.348 120.300 0.012 0.000 2.500 208 Y HA 0.581 5.131 4.550 -0.001 0.000 0.270 208 Y C 0.144 175.992 175.900 -0.086 0.000 1.134 208 Y CA -0.320 57.772 58.100 -0.014 0.000 1.293 208 Y CB 0.088 38.585 38.460 0.061 0.000 1.063 208 Y HN 0.038 nan 8.280 nan 0.000 0.534 209 D N -1.208 118.993 120.400 -0.331 0.000 2.622 209 D HA 0.195 4.834 4.640 -0.001 0.000 0.255 209 D C -1.926 174.157 176.300 -0.361 0.000 1.246 209 D CA -1.145 52.691 54.000 -0.273 0.000 0.795 209 D CB 0.783 41.450 40.800 -0.222 0.000 1.369 209 D HN -0.006 nan 8.370 nan 0.000 0.425 210 Y N 1.787 122.031 120.300 -0.093 0.000 2.570 210 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 210 Y C 0.530 176.374 175.900 -0.092 0.000 1.284 210 Y CA 0.090 58.144 58.100 -0.077 0.000 1.761 210 Y CB -0.054 38.379 38.460 -0.045 0.000 1.724 210 Y HN 0.095 nan 8.280 nan 0.000 0.455 211 K N 0.870 121.248 120.400 -0.037 0.000 2.555 211 K HA 0.732 5.052 4.320 -0.001 0.000 0.279 211 K C -1.934 174.703 176.600 0.062 0.000 0.986 211 K CA -0.949 55.314 56.287 -0.040 0.000 0.880 211 K CB 1.810 34.201 32.500 -0.182 0.000 1.474 211 K HN 0.281 nan 8.250 nan 0.000 0.433 212 L N 1.474 122.758 121.223 0.103 0.000 2.346 212 L HA 0.539 4.879 4.340 -0.001 0.000 0.274 212 L C -2.244 174.744 176.870 0.197 0.000 1.007 212 L CA -2.385 52.540 54.840 0.141 0.000 0.818 212 L CB 1.963 44.072 42.059 0.083 0.000 1.284 212 L HN 0.619 nan 8.230 nan 0.000 0.424 213 P HA 0.031 nan 4.420 nan 0.000 0.270 213 P C -0.105 177.261 177.300 0.110 0.000 1.223 213 P CA -0.308 62.822 63.100 0.050 0.000 0.785 213 P CB 0.637 32.062 31.700 -0.458 0.000 0.923 214 E N 1.640 121.947 120.200 0.177 0.000 2.153 214 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 214 E C 0.759 177.404 176.600 0.075 0.000 0.988 214 E CA 1.391 57.861 56.400 0.116 0.000 0.811 214 E CB -1.061 28.705 29.700 0.111 0.000 0.746 214 E HN 0.414 nan 8.360 nan 0.000 0.466 215 N N 0.485 119.224 118.700 0.065 0.000 2.378 215 N HA 0.038 4.778 4.740 -0.001 0.000 0.243 215 N C 0.367 175.848 175.510 -0.048 0.000 1.137 215 N CA 0.129 53.185 53.050 0.010 0.000 0.862 215 N CB -0.123 38.355 38.487 -0.016 0.000 1.116 215 N HN 0.144 nan 8.380 nan 0.000 0.499 216 N N 1.476 120.168 118.700 -0.013 0.000 2.061 216 N HA -0.184 4.556 4.740 -0.001 0.000 0.193 216 N C 1.585 177.097 175.510 0.003 0.000 1.030 216 N CA 2.015 55.072 53.050 0.011 0.000 0.856 216 N CB -0.226 38.319 38.487 0.097 0.000 1.023 216 N HN 0.388 nan 8.380 nan 0.000 0.424 217 A N 0.286 123.124 122.820 0.029 0.000 1.902 217 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 217 A C 2.166 179.760 177.584 0.017 0.000 1.181 217 A CA 1.793 53.855 52.037 0.042 0.000 0.623 217 A CB -0.860 18.171 19.000 0.052 0.000 0.818 217 A HN 0.615 nan 8.150 nan 0.000 0.443 218 E N -0.352 119.850 120.200 0.004 0.000 2.051 218 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 218 E C 1.972 178.522 176.600 -0.083 0.000 0.991 218 E CA 1.103 57.512 56.400 0.015 0.000 0.799 218 E CB -0.201 29.547 29.700 0.080 0.000 0.748 218 E HN 0.584 nan 8.360 nan 0.000 0.449 219 L N 1.242 122.335 121.223 -0.217 0.000 2.083 219 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 219 L C 2.623 179.271 176.870 -0.370 0.000 1.083 219 L CA 1.064 55.636 54.840 -0.447 0.000 0.752 219 L CB -0.444 40.938 42.059 -1.128 0.000 0.899 219 L HN 0.295 nan 8.230 nan 0.000 0.433 220 N N 0.046 118.640 118.700 -0.177 0.000 2.039 220 N HA -0.210 4.530 4.740 -0.001 0.000 0.193 220 N C 1.563 177.092 175.510 0.032 0.000 1.044 220 N CA 1.525 54.671 53.050 0.161 0.000 0.847 220 N CB -0.062 38.586 38.487 0.268 0.000 1.030 220 N HN 0.319 nan 8.380 nan 0.000 0.422 221 N N 1.416 120.112 118.700 -0.007 0.000 2.137 221 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 221 N C 1.731 177.158 175.510 -0.139 0.000 1.017 221 N CA 0.591 53.614 53.050 -0.045 0.000 0.859 221 N CB -0.592 37.902 38.487 0.012 0.000 1.002 221 N HN 0.289 nan 8.380 nan 0.000 0.428 222 L N 0.881 121.982 121.223 -0.204 0.000 2.056 222 L HA 0.042 4.382 4.340 -0.001 0.000 0.207 222 L C 2.088 178.746 176.870 -0.353 0.000 1.078 222 L CA 1.533 56.184 54.840 -0.314 0.000 0.749 222 L CB -1.011 40.755 42.059 -0.488 0.000 0.901 222 L HN 0.122 nan 8.230 nan 0.000 0.433 223 A N -0.406 122.221 122.820 -0.322 0.000 1.902 223 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 223 A C 2.460 179.601 177.584 -0.738 0.000 1.181 223 A CA 1.991 53.770 52.037 -0.430 0.000 0.623 223 A CB -0.674 18.303 19.000 -0.038 0.000 0.818 223 A HN 0.516 nan 8.150 nan 0.000 0.443 224 K N -0.299 119.544 120.400 -0.929 0.000 2.063 224 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 224 K C 2.103 178.366 176.600 -0.561 0.000 1.048 224 K CA 1.415 57.092 56.287 -1.017 0.000 0.928 224 K CB -0.339 31.835 32.500 -0.544 0.000 0.713 224 K HN 0.369 nan 8.250 nan 0.000 0.442 225 A N 0.740 123.283 122.820 -0.463 0.000 1.930 225 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 225 A C 2.264 179.365 177.584 -0.805 0.000 1.175 225 A CA 1.617 53.334 52.037 -0.533 0.000 0.627 225 A CB -0.614 18.143 19.000 -0.406 0.000 0.815 225 A HN 0.486 nan 8.150 nan 0.000 0.443 226 A N -0.579 121.824 122.820 -0.696 0.000 1.969 226 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 226 A C 2.169 179.497 177.584 -0.426 0.000 1.169 226 A CA 1.557 53.258 52.037 -0.560 0.000 0.635 226 A CB -0.733 18.050 19.000 -0.363 0.000 0.810 226 A HN 0.335 nan 8.150 nan 0.000 0.445 227 V N 0.179 119.849 119.914 -0.407 0.000 2.343 227 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 227 V C 2.526 178.486 176.094 -0.225 0.000 1.051 227 V CA 2.409 64.540 62.300 -0.281 0.000 1.036 227 V CB -0.615 31.110 31.823 -0.164 0.000 0.654 227 V HN 0.703 nan 8.190 nan 0.000 0.451 228 K N 0.408 120.654 120.400 -0.256 0.000 2.057 228 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 228 K C 2.141 178.624 176.600 -0.196 0.000 1.049 228 K CA 1.914 58.087 56.287 -0.190 0.000 0.931 228 K CB -0.173 32.208 32.500 -0.197 0.000 0.714 228 K HN 0.404 nan 8.250 nan 0.000 0.440 229 E N 0.847 120.875 120.200 -0.287 0.000 2.077 229 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 229 E C 1.898 178.402 176.600 -0.162 0.000 0.989 229 E CA 1.280 57.549 56.400 -0.218 0.000 0.800 229 E CB -0.294 29.237 29.700 -0.281 0.000 0.746 229 E HN 0.414 nan 8.360 nan 0.000 0.452 230 L N -0.285 120.817 121.223 -0.202 0.000 2.046 230 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 230 L C 2.225 179.019 176.870 -0.126 0.000 1.077 230 L CA 1.685 56.409 54.840 -0.194 0.000 0.747 230 L CB -0.420 41.426 42.059 -0.355 0.000 0.896 230 L HN 0.263 nan 8.230 nan 0.000 0.432 231 A N -0.700 122.059 122.820 -0.101 0.000 2.070 231 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 231 A C 2.280 179.838 177.584 -0.045 0.000 1.159 231 A CA 1.753 53.769 52.037 -0.034 0.000 0.656 231 A CB -1.086 17.907 19.000 -0.013 0.000 0.800 231 A HN 0.656 nan 8.150 nan 0.000 0.453 232 T N -2.152 112.355 114.554 -0.077 0.000 2.881 232 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 232 T C 1.676 176.303 174.700 -0.123 0.000 1.068 232 T CA 1.450 63.502 62.100 -0.079 0.000 1.131 232 T CB -0.344 68.478 68.868 -0.077 0.000 0.871 232 T HN 0.181 nan 8.240 nan 0.000 0.479 233 L N -0.224 120.884 121.223 -0.191 0.000 1.993 233 L HA 0.202 4.542 4.340 -0.001 0.000 0.206 233 L C 1.487 178.054 176.870 -0.506 0.000 1.074 233 L CA 1.604 56.188 54.840 -0.427 0.000 0.746 233 L CB -0.474 41.246 42.059 -0.564 0.000 0.896 233 L HN 0.305 nan 8.230 nan 0.000 0.435 234 Y N -1.035 119.268 120.300 0.005 0.000 2.588 234 Y HA 0.483 5.032 4.550 -0.001 0.000 0.247 234 Y C 1.468 177.380 175.900 0.019 0.000 1.157 234 Y CA -0.215 57.893 58.100 0.013 0.000 1.215 234 Y CB 0.186 38.655 38.460 0.015 0.000 1.245 234 Y HN 0.224 nan 8.280 nan 0.000 0.534 235 G N 0.628 109.498 108.800 0.118 0.000 2.143 235 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 235 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 235 G C 0.188 175.155 174.900 0.111 0.000 0.991 235 G CA 0.393 45.548 45.100 0.090 0.000 0.689 235 G HN 0.240 nan 8.290 nan 0.000 0.522 236 T N 2.080 116.724 114.554 0.150 0.000 2.888 236 T HA 0.402 4.752 4.350 -0.001 0.000 0.301 236 T C 0.424 175.247 174.700 0.205 0.000 1.001 236 T CA 0.225 62.434 62.100 0.181 0.000 1.147 236 T CB 1.020 70.033 68.868 0.242 0.000 0.931 236 T HN 0.180 nan 8.240 nan 0.000 0.541 237 K N 3.608 124.118 120.400 0.183 0.000 2.253 237 K HA 0.313 4.632 4.320 -0.001 0.000 0.277 237 K C -0.914 175.822 176.600 0.227 0.000 1.053 237 K CA -0.408 55.983 56.287 0.174 0.000 0.892 237 K CB 0.880 33.432 32.500 0.086 0.000 1.102 237 K HN 0.516 nan 8.250 nan 0.000 0.469 238 Y N 0.449 120.768 120.300 0.030 0.000 2.457 238 Y HA 0.234 4.784 4.550 -0.001 0.000 0.333 238 Y C 1.209 177.145 175.900 0.060 0.000 1.119 238 Y CA -0.635 57.485 58.100 0.033 0.000 1.143 238 Y CB 1.564 40.037 38.460 0.021 0.000 1.230 238 Y HN 0.551 nan 8.280 nan 0.000 0.469 239 T N -0.194 114.433 114.554 0.123 0.000 2.948 239 T HA 0.789 5.139 4.350 -0.001 0.000 0.285 239 T C -1.203 173.571 174.700 0.123 0.000 1.019 239 T CA -0.575 61.555 62.100 0.049 0.000 1.013 239 T CB 1.711 70.519 68.868 -0.100 0.000 1.117 239 T HN 0.597 nan 8.240 nan 0.000 0.533 240 Y N -2.546 117.730 120.300 -0.041 0.000 2.689 240 Y HA 0.781 5.331 4.550 -0.000 0.000 0.333 240 Y C -0.356 175.496 175.900 -0.080 0.000 1.208 240 Y CA -0.767 57.305 58.100 -0.046 0.000 1.055 240 Y CB 0.938 39.391 38.460 -0.012 0.000 1.304 240 Y HN 1.303 nan 8.280 nan 0.000 0.455 241 G N 0.154 108.958 108.800 0.006 0.000 2.361 241 G HA2 0.359 4.319 3.960 -0.001 0.000 0.305 241 G HA3 0.359 4.319 3.960 -0.001 0.000 0.305 241 G C -3.596 170.820 174.900 -0.807 0.000 1.367 241 G CA -0.933 44.014 45.100 -0.256 0.000 0.951 241 G HN 0.545 nan 8.290 nan 0.000 0.615 242 P HA 0.236 nan 4.420 nan 0.000 0.271 242 P C 1.305 178.306 177.300 -0.498 0.000 1.218 242 P CA 0.743 63.244 63.100 -0.999 0.000 0.780 242 P CB 0.986 32.354 31.700 -0.553 0.000 0.901 243 G N 2.566 111.131 108.800 -0.392 0.000 2.469 243 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.219 243 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.219 243 G C 1.640 176.398 174.900 -0.237 0.000 1.150 243 G CA 1.016 45.953 45.100 -0.271 0.000 0.763 243 G HN 0.601 nan 8.290 nan 0.000 0.561 244 A N 0.363 123.055 122.820 -0.214 0.000 1.986 244 A HA -0.049 4.270 4.320 -0.001 0.000 0.220 244 A C 2.453 180.021 177.584 -0.027 0.000 1.171 244 A CA 2.756 54.714 52.037 -0.131 0.000 0.640 244 A CB -0.680 18.291 19.000 -0.049 0.000 0.811 244 A HN 0.691 nan 8.150 nan 0.000 0.451 245 T N -6.198 108.294 114.554 -0.103 0.000 3.044 245 T HA 0.233 4.582 4.350 -0.001 0.000 0.260 245 T C 1.057 175.659 174.700 -0.163 0.000 1.019 245 T CA 0.882 62.925 62.100 -0.095 0.000 0.921 245 T CB 0.443 69.255 68.868 -0.094 0.000 1.053 245 T HN 0.220 nan 8.240 nan 0.000 0.533 246 T N 1.930 116.358 114.554 -0.209 0.000 3.019 246 T HA 0.457 4.806 4.350 -0.001 0.000 0.247 246 T C 0.537 175.072 174.700 -0.274 0.000 0.992 246 T CA 0.023 61.978 62.100 -0.241 0.000 1.036 246 T CB 0.174 68.889 68.868 -0.255 0.000 1.063 246 T HN 0.654 nan 8.240 nan 0.000 0.476 247 I N -2.111 118.295 120.570 -0.272 0.000 3.145 247 I HA 0.684 4.854 4.170 -0.001 0.000 0.313 247 I C -1.045 174.892 176.117 -0.301 0.000 1.122 247 I CA -1.786 59.330 61.300 -0.306 0.000 0.987 247 I CB 1.229 39.114 38.000 -0.192 0.000 1.236 247 I HN -0.167 nan 8.210 nan 0.000 0.453 248 Y N 1.281 121.548 120.300 -0.056 0.000 2.357 248 Y HA 0.373 4.923 4.550 -0.001 0.000 0.340 248 Y C -2.030 173.820 175.900 -0.084 0.000 1.260 248 Y CA -1.647 56.432 58.100 -0.035 0.000 1.425 248 Y CB -0.475 37.976 38.460 -0.016 0.000 1.326 248 Y HN 0.336 nan 8.280 nan 0.000 0.580 249 P HA 0.165 nan 4.420 nan 0.000 0.266 249 P C -1.052 176.249 177.300 0.002 0.000 1.193 249 P CA 0.391 63.456 63.100 -0.059 0.000 0.770 249 P CB 0.494 32.154 31.700 -0.067 0.000 0.836 250 A N 1.876 124.695 122.820 -0.002 0.000 3.422 250 A HA 0.586 4.906 4.320 -0.001 0.000 0.271 250 A C 0.124 177.757 177.584 0.081 0.000 1.104 250 A CA -0.290 51.767 52.037 0.034 0.000 0.899 250 A CB -0.189 18.826 19.000 0.025 0.000 1.309 250 A HN 0.553 nan 8.150 nan 0.000 0.580 251 A N -0.005 122.865 122.820 0.083 0.000 2.483 251 A HA 0.519 4.838 4.320 -0.001 0.000 0.238 251 A C 1.547 179.212 177.584 0.134 0.000 1.070 251 A CA 0.965 53.086 52.037 0.139 0.000 0.770 251 A CB -0.136 18.904 19.000 0.068 0.000 1.008 251 A HN 2.477 nan 8.150 nan 0.000 0.497 252 G N 0.912 109.836 108.800 0.207 0.000 2.132 252 G HA2 0.099 4.059 3.960 -0.001 0.000 0.228 252 G HA3 0.099 4.059 3.960 -0.001 0.000 0.228 252 G C 0.705 175.828 174.900 0.372 0.000 1.000 252 G CA 0.425 45.706 45.100 0.303 0.000 0.693 252 G HN 1.886 nan 8.290 nan 0.000 0.515 253 G N -0.225 108.754 108.800 0.297 0.000 2.539 253 G HA2 0.590 4.550 3.960 -0.001 0.000 0.258 253 G HA3 0.590 4.550 3.960 -0.001 0.000 0.258 253 G C 1.196 176.147 174.900 0.085 0.000 1.202 253 G CA 0.840 46.066 45.100 0.209 0.000 0.851 253 G HN 1.220 nan 8.290 nan 0.000 0.556 254 S N 0.049 115.608 115.700 -0.235 0.000 2.436 254 S HA -0.114 4.356 4.470 -0.001 0.000 0.228 254 S C 1.682 176.159 174.600 -0.204 0.000 1.014 254 S CA 1.348 59.141 58.200 -0.679 0.000 0.950 254 S CB -0.112 62.503 63.200 -0.976 0.000 0.784 254 S HN 0.685 nan 8.310 nan 0.000 0.504 255 D N 2.316 122.744 120.400 0.047 0.000 2.097 255 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 255 D C 1.171 177.526 176.300 0.093 0.000 0.984 255 D CA 1.422 55.524 54.000 0.170 0.000 0.826 255 D CB -0.910 39.994 40.800 0.173 0.000 0.973 255 D HN 0.249 nan 8.370 nan 0.000 0.460 256 D N -0.271 120.211 120.400 0.137 0.000 2.117 256 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 256 D C 1.734 178.231 176.300 0.328 0.000 0.987 256 D CA 0.702 54.850 54.000 0.245 0.000 0.829 256 D CB -0.710 40.388 40.800 0.497 0.000 0.961 256 D HN 0.403 nan 8.370 nan 0.000 0.460 257 W N 2.014 123.373 121.300 0.098 0.000 2.355 257 W HA -0.142 4.517 4.660 -0.001 0.000 0.309 257 W C 2.383 178.885 176.519 -0.027 0.000 1.206 257 W CA 2.409 59.793 57.345 0.065 0.000 1.284 257 W CB -0.378 29.129 29.460 0.078 0.000 1.145 257 W HN -0.041 nan 8.180 nan 0.000 0.502 258 A N -0.570 122.140 122.820 -0.182 0.000 1.908 258 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 258 A C 1.903 179.283 177.584 -0.339 0.000 1.181 258 A CA 1.811 53.556 52.037 -0.487 0.000 0.627 258 A CB -1.663 17.020 19.000 -0.529 0.000 0.818 258 A HN 0.600 nan 8.150 nan 0.000 0.445 259 Y N 0.907 121.060 120.300 -0.245 0.000 2.181 259 Y HA -0.204 4.345 4.550 -0.000 0.000 0.288 259 Y C 1.591 177.379 175.900 -0.187 0.000 1.146 259 Y CA 2.094 60.066 58.100 -0.213 0.000 1.164 259 Y CB -0.084 38.231 38.460 -0.241 0.000 0.982 259 Y HN 0.328 nan 8.280 nan 0.000 0.515 260 D N -0.433 119.941 120.400 -0.044 0.000 2.348 260 D HA -0.121 4.519 4.640 -0.001 0.000 0.216 260 D C 1.723 177.845 176.300 -0.297 0.000 0.970 260 D CA 0.658 54.617 54.000 -0.068 0.000 0.889 260 D CB -0.072 40.811 40.800 0.138 0.000 0.912 260 D HN 0.488 nan 8.370 nan 0.000 0.524 261 Q N -0.662 118.833 119.800 -0.508 0.000 2.378 261 Q HA 0.090 4.429 4.340 -0.001 0.000 0.205 261 Q C 1.378 177.156 176.000 -0.370 0.000 0.954 261 Q CA 0.899 56.394 55.803 -0.515 0.000 0.901 261 Q CB 0.782 29.067 28.738 -0.756 0.000 0.981 261 Q HN 0.376 nan 8.270 nan 0.000 0.483 262 G N 0.689 109.248 108.800 -0.402 0.000 2.192 262 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.193 262 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.193 262 G C 0.132 174.818 174.900 -0.357 0.000 0.999 262 G CA -0.399 44.480 45.100 -0.369 0.000 0.659 262 G HN 0.271 nan 8.290 nan 0.000 0.503 263 I N 2.028 122.395 120.570 -0.338 0.000 2.389 263 I HA 0.160 4.330 4.170 -0.001 0.000 0.295 263 I C 1.578 177.539 176.117 -0.261 0.000 1.117 263 I CA -0.418 60.763 61.300 -0.198 0.000 1.317 263 I CB 0.917 38.866 38.000 -0.086 0.000 1.431 263 I HN -0.096 nan 8.210 nan 0.000 0.521 264 K N 4.770 124.972 120.400 -0.331 0.000 2.288 264 K HA -0.036 4.283 4.320 -0.001 0.000 0.201 264 K C -0.259 176.053 176.600 -0.481 0.000 1.048 264 K CA 0.994 56.988 56.287 -0.489 0.000 0.956 264 K CB -0.059 32.058 32.500 -0.639 0.000 0.746 264 K HN 0.424 nan 8.250 nan 0.000 0.461 265 Y N 0.264 120.581 120.300 0.029 0.000 2.593 265 Y HA 0.263 4.813 4.550 -0.001 0.000 0.331 265 Y C -0.011 175.853 175.900 -0.060 0.000 0.986 265 Y CA -0.746 57.329 58.100 -0.042 0.000 1.262 265 Y CB 1.374 39.926 38.460 0.154 0.000 1.098 265 Y HN -0.266 nan 8.280 nan 0.000 0.506 266 S N 4.589 120.141 115.700 -0.246 0.000 2.707 266 S HA 0.775 5.245 4.470 -0.001 0.000 0.303 266 S C -1.455 172.956 174.600 -0.314 0.000 1.132 266 S CA -0.407 57.777 58.200 -0.026 0.000 1.046 266 S CB 0.040 63.314 63.200 0.123 0.000 1.004 266 S HN 0.344 nan 8.310 nan 0.000 0.483 267 F N 1.892 121.981 119.950 0.232 0.000 2.569 267 F HA 0.448 4.975 4.527 -0.001 0.000 0.312 267 F C 0.443 176.339 175.800 0.159 0.000 1.109 267 F CA -0.604 57.490 58.000 0.156 0.000 0.919 267 F CB 2.430 41.518 39.000 0.146 0.000 1.211 267 F HN 0.280 nan 8.300 nan 0.000 0.446 268 T N 3.586 118.301 114.554 0.269 0.000 2.767 268 T HA 0.489 4.839 4.350 -0.001 0.000 0.284 268 T C -0.891 173.899 174.700 0.150 0.000 0.973 268 T CA -0.272 61.958 62.100 0.215 0.000 0.996 268 T CB 0.157 69.057 68.868 0.054 0.000 0.927 268 T HN 0.155 nan 8.240 nan 0.000 0.456 269 F N 2.361 122.407 119.950 0.161 0.000 2.415 269 F HA 0.351 4.877 4.527 -0.000 0.000 0.348 269 F C 0.956 176.863 175.800 0.179 0.000 1.119 269 F CA -0.923 57.166 58.000 0.148 0.000 1.069 269 F CB 1.213 40.248 39.000 0.059 0.000 1.124 269 F HN 0.480 nan 8.300 nan 0.000 0.472 270 E N 5.133 125.497 120.200 0.274 0.000 2.114 270 E HA 0.380 4.730 4.350 -0.001 0.000 0.266 270 E C -0.407 176.296 176.600 0.171 0.000 0.896 270 E CA -0.380 56.139 56.400 0.199 0.000 0.750 270 E CB 1.569 31.298 29.700 0.047 0.000 1.121 270 E HN 0.510 nan 8.360 nan 0.000 0.413 271 L N 1.685 123.054 121.223 0.244 0.000 2.777 271 L HA 0.371 4.711 4.340 -0.001 0.000 0.195 271 L C 1.466 178.426 176.870 0.149 0.000 1.190 271 L CA -0.801 54.191 54.840 0.253 0.000 0.933 271 L CB 0.035 42.240 42.059 0.244 0.000 1.758 271 L HN 0.413 nan 8.230 nan 0.000 0.515 272 R N 0.218 120.825 120.500 0.179 0.000 3.251 272 R HA -0.088 4.252 4.340 -0.001 0.000 0.284 272 R C -0.200 176.182 176.300 0.137 0.000 1.053 272 R CA 0.050 56.226 56.100 0.127 0.000 1.173 272 R CB -0.169 30.209 30.300 0.129 0.000 1.144 272 R HN 0.699 nan 8.270 nan 0.000 0.529 273 D N -0.007 120.437 120.400 0.074 0.000 2.228 273 D HA -0.047 4.593 4.640 -0.001 0.000 0.259 273 D C 0.139 176.460 176.300 0.036 0.000 1.249 273 D CA 0.280 54.293 54.000 0.022 0.000 0.997 273 D CB 0.263 41.066 40.800 0.005 0.000 1.151 273 D HN 0.294 nan 8.370 nan 0.000 0.536 274 K N -1.801 118.589 120.400 -0.016 0.000 2.372 274 K HA 0.357 4.677 4.320 -0.001 0.000 0.200 274 K C 0.588 177.180 176.600 -0.014 0.000 1.022 274 K CA 0.268 56.567 56.287 0.021 0.000 1.125 274 K CB 0.785 33.272 32.500 -0.021 0.000 0.855 274 K HN 0.655 nan 8.250 nan 0.000 0.524 275 G N 1.355 110.008 108.800 -0.246 0.000 2.318 275 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.172 275 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.172 275 G C 0.784 175.455 174.900 -0.380 0.000 1.002 275 G CA 0.000 44.855 45.100 -0.409 0.000 0.697 275 G HN 0.228 nan 8.290 nan 0.000 0.483 276 R N -0.636 119.661 120.500 -0.339 0.000 2.070 276 R HA -0.017 4.323 4.340 -0.001 0.000 0.233 276 R C 1.915 177.847 176.300 -0.612 0.000 1.137 276 R CA 2.236 58.058 56.100 -0.464 0.000 0.945 276 R CB -0.186 29.807 30.300 -0.511 0.000 0.845 276 R HN 0.479 nan 8.270 nan 0.000 0.430 277 Y N -1.075 119.078 120.300 -0.245 0.000 2.498 277 Y HA 0.297 4.846 4.550 -0.000 0.000 0.259 277 Y C 1.539 177.209 175.900 -0.383 0.000 1.086 277 Y CA 0.409 58.369 58.100 -0.234 0.000 1.287 277 Y CB 0.322 38.695 38.460 -0.145 0.000 1.146 277 Y HN 0.426 nan 8.280 nan 0.000 0.523 278 G N 1.052 109.501 108.800 -0.585 0.000 2.591 278 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.298 278 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.298 278 G C 0.774 175.300 174.900 -0.624 0.000 1.195 278 G CA 0.779 45.093 45.100 -1.311 0.000 0.989 278 G HN 0.199 nan 8.290 nan 0.000 0.551 279 F N 0.755 120.635 119.950 -0.117 0.000 2.407 279 F HA 0.254 4.780 4.527 -0.001 0.000 0.299 279 F C 2.128 177.851 175.800 -0.127 0.000 1.097 279 F CA 0.709 58.715 58.000 0.010 0.000 1.422 279 F CB 0.016 39.035 39.000 0.032 0.000 1.067 279 F HN 0.153 nan 8.300 nan 0.000 0.539 280 I N 2.009 122.574 120.570 -0.008 0.000 2.664 280 I HA 0.095 4.264 4.170 -0.001 0.000 0.291 280 I C -0.027 176.068 176.117 -0.037 0.000 1.120 280 I CA -0.523 60.713 61.300 -0.107 0.000 1.503 280 I CB -1.441 36.498 38.000 -0.102 0.000 1.506 280 I HN -0.064 nan 8.210 nan 0.000 0.621 281 L N 5.532 126.770 121.223 0.025 0.000 2.462 281 L HA 0.304 4.644 4.340 -0.001 0.000 0.272 281 L C -2.033 174.873 176.870 0.061 0.000 1.166 281 L CA -0.855 54.016 54.840 0.051 0.000 0.880 281 L CB 0.067 42.228 42.059 0.171 0.000 1.142 281 L HN 0.087 nan 8.230 nan 0.000 0.473 282 P HA 0.034 nan 4.420 nan 0.000 0.268 282 P C 0.104 177.411 177.300 0.011 0.000 1.208 282 P CA -0.032 62.987 63.100 -0.134 0.000 0.777 282 P CB 0.462 31.943 31.700 -0.365 0.000 0.875 283 E N 0.700 120.903 120.200 0.005 0.000 2.204 283 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 283 E C 1.668 178.191 176.600 -0.128 0.000 0.990 283 E CA 1.590 57.889 56.400 -0.167 0.000 0.821 283 E CB -0.236 29.377 29.700 -0.145 0.000 0.750 283 E HN 0.535 nan 8.360 nan 0.000 0.477 284 S N 0.501 116.145 115.700 -0.092 0.000 2.500 284 S HA -0.152 4.318 4.470 -0.001 0.000 0.239 284 S C 1.643 176.190 174.600 -0.088 0.000 0.989 284 S CA 0.756 58.907 58.200 -0.081 0.000 0.951 284 S CB -0.034 63.120 63.200 -0.077 0.000 0.759 284 S HN 0.256 nan 8.310 nan 0.000 0.523 285 Q N -0.109 119.639 119.800 -0.088 0.000 2.282 285 Q HA 0.362 4.702 4.340 -0.001 0.000 0.206 285 Q C 1.527 177.485 176.000 -0.070 0.000 0.878 285 Q CA -0.091 55.665 55.803 -0.078 0.000 0.944 285 Q CB -0.102 28.610 28.738 -0.045 0.000 1.100 285 Q HN 0.581 nan 8.270 nan 0.000 0.509 286 I N 1.110 121.628 120.570 -0.085 0.000 2.099 286 I HA -0.376 3.793 4.170 -0.001 0.000 0.239 286 I C 2.695 178.672 176.117 -0.233 0.000 1.066 286 I CA 1.615 62.857 61.300 -0.095 0.000 1.324 286 I CB -0.278 37.649 38.000 -0.122 0.000 1.037 286 I HN 0.316 nan 8.210 nan 0.000 0.401 287 Q N 1.020 120.676 119.800 -0.241 0.000 2.045 287 Q HA -0.285 4.054 4.340 -0.001 0.000 0.206 287 Q C 2.303 178.084 176.000 -0.366 0.000 0.991 287 Q CA 2.450 58.000 55.803 -0.421 0.000 0.851 287 Q CB -0.189 28.516 28.738 -0.055 0.000 0.911 287 Q HN 0.557 nan 8.270 nan 0.000 0.418 288 A N -0.100 122.613 122.820 -0.177 0.000 1.902 288 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 288 A C 2.237 179.809 177.584 -0.019 0.000 1.181 288 A CA 1.902 53.892 52.037 -0.077 0.000 0.623 288 A CB -0.965 17.821 19.000 -0.357 0.000 0.818 288 A HN 0.534 nan 8.150 nan 0.000 0.443 289 T N -0.762 113.748 114.554 -0.072 0.000 2.708 289 T HA -0.187 4.163 4.350 -0.001 0.000 0.266 289 T C 1.913 176.577 174.700 -0.060 0.000 1.037 289 T CA 1.656 63.753 62.100 -0.005 0.000 1.146 289 T CB -0.638 68.255 68.868 0.042 0.000 0.865 289 T HN 0.573 nan 8.240 nan 0.000 0.435 290 C N 1.446 120.614 119.300 -0.221 0.000 2.440 290 C HA 0.015 4.474 4.460 -0.001 0.000 0.278 290 C C 2.848 177.679 174.990 -0.265 0.000 1.295 290 C CA 0.212 59.081 59.018 -0.249 0.000 1.738 290 C CB -0.837 26.394 27.740 -0.849 0.000 1.987 290 C HN 0.524 nan 8.230 nan 0.000 0.492 291 E N 1.160 121.151 120.200 -0.348 0.000 2.077 291 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 291 E C 2.174 178.781 176.600 0.012 0.000 0.989 291 E CA 1.540 57.895 56.400 -0.076 0.000 0.800 291 E CB -0.584 29.126 29.700 0.017 0.000 0.746 291 E HN 0.846 nan 8.360 nan 0.000 0.452 292 E N 0.404 120.620 120.200 0.027 0.000 2.106 292 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 292 E C 1.822 178.390 176.600 -0.055 0.000 0.984 292 E CA 1.434 57.832 56.400 -0.003 0.000 0.806 292 E CB -0.411 29.334 29.700 0.074 0.000 0.750 292 E HN -0.020 nan 8.360 nan 0.000 0.458 293 T N 1.202 115.704 114.554 -0.087 0.000 2.788 293 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 293 T C 1.819 176.458 174.700 -0.101 0.000 1.044 293 T CA 1.356 63.311 62.100 -0.242 0.000 1.139 293 T CB -0.091 68.426 68.868 -0.584 0.000 0.867 293 T HN 0.132 nan 8.240 nan 0.000 0.454 294 M N 0.967 120.673 119.600 0.176 0.000 2.144 294 M HA -0.019 4.461 4.480 -0.001 0.000 0.260 294 M C 2.222 178.626 176.300 0.174 0.000 1.067 294 M CA 1.369 56.856 55.300 0.311 0.000 1.095 294 M CB -1.320 31.468 32.600 0.313 0.000 1.365 294 M HN 0.299 nan 8.290 nan 0.000 0.406 295 L N -0.766 120.508 121.223 0.084 0.000 2.083 295 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 295 L C 2.671 179.583 176.870 0.070 0.000 1.083 295 L CA 1.191 56.070 54.840 0.066 0.000 0.752 295 L CB -0.992 41.067 42.059 -0.000 0.000 0.899 295 L HN 0.264 nan 8.230 nan 0.000 0.433 296 A N 0.138 122.959 122.820 0.002 0.000 1.897 296 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 296 A C 2.182 179.810 177.584 0.074 0.000 1.181 296 A CA 1.035 53.082 52.037 0.016 0.000 0.620 296 A CB -0.357 18.642 19.000 -0.002 0.000 0.821 296 A HN 0.234 nan 8.150 nan 0.000 0.443 297 I N 0.164 120.729 120.570 -0.009 0.000 2.252 297 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 297 I C 2.163 178.346 176.117 0.109 0.000 1.102 297 I CA 1.542 62.831 61.300 -0.018 0.000 1.385 297 I CB -1.118 36.895 38.000 0.022 0.000 1.064 297 I HN 0.373 nan 8.210 nan 0.000 0.414 298 K N -0.330 120.185 120.400 0.192 0.000 2.148 298 K HA -0.214 4.106 4.320 -0.001 0.000 0.204 298 K C 2.206 178.897 176.600 0.153 0.000 1.050 298 K CA 1.179 57.603 56.287 0.228 0.000 0.942 298 K CB -0.324 32.406 32.500 0.383 0.000 0.724 298 K HN 0.210 nan 8.250 nan 0.000 0.446 299 Y N 1.472 121.803 120.300 0.051 0.000 2.145 299 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 299 Y C 2.041 177.946 175.900 0.009 0.000 1.145 299 Y CA 1.200 59.315 58.100 0.025 0.000 1.148 299 Y CB -0.125 38.318 38.460 -0.028 0.000 0.981 299 Y HN -0.249 nan 8.280 nan 0.000 0.507 300 V N -0.745 119.250 119.914 0.135 0.000 2.358 300 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 300 V C 2.242 178.324 176.094 -0.020 0.000 1.047 300 V CA 2.355 64.676 62.300 0.034 0.000 1.035 300 V CB -1.092 30.746 31.823 0.025 0.000 0.658 300 V HN 0.455 nan 8.190 nan 0.000 0.452 301 T N 0.106 114.612 114.554 -0.079 0.000 2.684 301 T HA -0.245 4.105 4.350 -0.001 0.000 0.267 301 T C 1.925 176.444 174.700 -0.302 0.000 1.036 301 T CA 1.897 63.858 62.100 -0.232 0.000 1.148 301 T CB -0.514 68.088 68.868 -0.444 0.000 0.863 301 T HN 0.549 nan 8.240 nan 0.000 0.436 302 N N -0.152 118.391 118.700 -0.261 0.000 2.120 302 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 302 N C 1.872 177.373 175.510 -0.015 0.000 1.024 302 N CA 1.224 54.273 53.050 -0.002 0.000 0.852 302 N CB -0.234 38.330 38.487 0.128 0.000 1.003 302 N HN 0.492 nan 8.380 nan 0.000 0.424 303 Y N 1.653 121.828 120.300 -0.208 0.000 2.145 303 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 303 Y C 2.437 178.287 175.900 -0.083 0.000 1.145 303 Y CA 1.498 59.507 58.100 -0.152 0.000 1.148 303 Y CB -0.394 37.903 38.460 -0.272 0.000 0.981 303 Y HN -0.150 nan 8.280 nan 0.000 0.507 304 V N 0.200 120.122 119.914 0.012 0.000 2.332 304 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 304 V C 2.338 178.418 176.094 -0.024 0.000 1.055 304 V CA 1.847 64.094 62.300 -0.088 0.000 1.038 304 V CB -0.936 30.840 31.823 -0.079 0.000 0.651 304 V HN 0.477 nan 8.190 nan 0.000 0.450 305 L N 1.338 122.548 121.223 -0.021 0.000 2.131 305 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 305 L C 2.139 179.001 176.870 -0.013 0.000 1.092 305 L CA 2.298 57.143 54.840 0.009 0.000 0.759 305 L CB -1.120 40.982 42.059 0.071 0.000 0.903 305 L HN 0.294 nan 8.230 nan 0.000 0.435 306 G N -3.081 105.687 108.800 -0.054 0.000 2.880 306 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.209 306 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.209 306 G C 0.283 174.950 174.900 -0.389 0.000 1.157 306 G CA 0.150 45.140 45.100 -0.184 0.000 0.779 306 G HN 0.578 nan 8.290 nan 0.000 0.539 307 H N -0.515 118.431 119.070 -0.207 0.000 2.492 307 H HA 0.422 4.977 4.556 -0.001 0.000 0.264 307 H C 0.635 175.969 175.328 0.009 0.000 1.150 307 H CA -0.579 55.391 56.048 -0.131 0.000 0.962 307 H CB 0.263 29.902 29.762 -0.205 0.000 1.766 307 H HN 0.109 nan 8.280 nan 0.000 0.589 308 L N 0.000 121.252 121.223 0.049 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 308 L CA 0.000 54.879 54.840 0.066 0.000 0.813 308 L CB 0.000 42.079 42.059 0.033 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502