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 2piy_1_C 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 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.002 0.000 0.946 6 G CA 0.000 45.103 45.100 0.005 0.000 0.502 7 H N 0.502 119.525 119.070 -0.079 0.000 2.652 7 H HA 0.661 5.217 4.556 -0.000 0.000 0.349 7 H C -0.676 174.560 175.328 -0.155 0.000 1.099 7 H CA 0.844 56.803 56.048 -0.149 0.000 1.417 7 H CB 1.690 31.353 29.762 -0.164 0.000 1.457 7 H HN 0.519 nan 8.280 nan 0.000 0.568 8 S N 3.718 118.937 115.700 -0.802 0.000 2.548 8 S HA 0.208 4.677 4.470 -0.000 0.000 0.276 8 S C -0.309 173.877 174.600 -0.691 0.000 1.129 8 S CA -0.673 57.229 58.200 -0.496 0.000 0.931 8 S CB 0.692 63.772 63.200 -0.201 0.000 1.068 8 S HN 0.601 nan 8.310 nan 0.000 0.480 9 Y N 2.019 122.187 120.300 -0.220 0.000 2.544 9 Y HA 0.237 4.787 4.550 -0.000 0.000 0.286 9 Y C 1.704 177.671 175.900 0.112 0.000 1.141 9 Y CA 0.484 58.558 58.100 -0.043 0.000 1.299 9 Y CB 0.311 38.768 38.460 -0.004 0.000 1.030 9 Y HN 0.690 nan 8.280 nan 0.000 0.543 10 E N -0.215 120.070 120.200 0.141 0.000 2.558 10 E HA 0.161 4.510 4.350 -0.000 0.000 0.205 10 E C -0.193 176.354 176.600 -0.089 0.000 1.006 10 E CA 0.060 56.511 56.400 0.084 0.000 0.961 10 E CB 0.468 30.240 29.700 0.120 0.000 1.044 10 E HN 0.275 nan 8.360 nan 0.000 0.465 11 K N 0.170 120.477 120.400 -0.154 0.000 2.480 11 K HA 0.380 4.700 4.320 -0.000 0.000 0.258 11 K C -1.232 175.246 176.600 -0.203 0.000 0.990 11 K CA -0.964 55.200 56.287 -0.204 0.000 0.857 11 K CB 1.474 33.927 32.500 -0.079 0.000 1.384 11 K HN -0.123 nan 8.250 nan 0.000 0.446 12 Y N 1.140 121.532 120.300 0.153 0.000 2.335 12 Y HA 0.162 4.712 4.550 -0.000 0.000 0.331 12 Y C 0.382 176.430 175.900 0.247 0.000 1.094 12 Y CA -0.395 57.833 58.100 0.214 0.000 1.253 12 Y CB 0.401 39.060 38.460 0.332 0.000 1.203 12 Y HN 0.285 nan 8.280 nan 0.000 0.508 13 N N 3.174 122.013 118.700 0.232 0.000 2.399 13 N HA 0.143 4.883 4.740 -0.000 0.000 0.295 13 N C -0.568 174.759 175.510 -0.305 0.000 1.048 13 N CA -0.729 52.292 53.050 -0.048 0.000 0.886 13 N CB 1.331 39.734 38.487 -0.140 0.000 1.185 13 N HN 0.678 nan 8.380 nan 0.000 0.487 14 N N 0.447 118.542 118.700 -1.009 0.000 2.317 14 N HA -0.034 4.706 4.740 -0.000 0.000 0.245 14 N C 1.081 176.332 175.510 -0.432 0.000 1.294 14 N CA -0.530 51.623 53.050 -1.494 0.000 0.924 14 N CB 0.964 38.418 38.487 -1.722 0.000 1.186 14 N HN 0.670 nan 8.380 nan 0.000 0.495 15 W N 0.259 121.319 121.300 -0.400 0.000 2.358 15 W HA -0.209 4.451 4.660 -0.000 0.000 0.303 15 W C 1.445 177.938 176.519 -0.043 0.000 1.208 15 W CA 1.771 59.097 57.345 -0.033 0.000 1.274 15 W CB 0.035 29.535 29.460 0.066 0.000 1.138 15 W HN 0.829 nan 8.180 nan 0.000 0.515 16 E N -0.243 119.800 120.200 -0.261 0.000 2.097 16 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 16 E C 1.988 178.390 176.600 -0.330 0.000 1.000 16 E CA 2.540 58.753 56.400 -0.312 0.000 0.804 16 E CB -0.311 29.293 29.700 -0.161 0.000 0.740 16 E HN 0.053 nan 8.360 nan 0.000 0.454 17 T N 0.791 115.183 114.554 -0.270 0.000 2.777 17 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 17 T C 1.870 176.489 174.700 -0.135 0.000 1.040 17 T CA 1.211 63.207 62.100 -0.173 0.000 1.141 17 T CB -0.141 68.638 68.868 -0.148 0.000 0.868 17 T HN 0.186 nan 8.240 nan 0.000 0.444 18 I N 1.016 121.469 120.570 -0.194 0.000 2.226 18 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 18 I C 2.751 178.701 176.117 -0.277 0.000 1.100 18 I CA 1.394 62.617 61.300 -0.128 0.000 1.374 18 I CB -0.398 37.580 38.000 -0.036 0.000 1.057 18 I HN 0.352 nan 8.210 nan 0.000 0.413 19 E N 1.489 121.211 120.200 -0.797 0.000 2.058 19 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 19 E C 2.277 178.622 176.600 -0.425 0.000 0.997 19 E CA 1.583 57.527 56.400 -0.759 0.000 0.801 19 E CB -0.066 29.105 29.700 -0.882 0.000 0.746 19 E HN 0.473 nan 8.360 nan 0.000 0.450 20 A N 0.600 123.235 122.820 -0.310 0.000 1.940 20 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 20 A C 1.891 179.366 177.584 -0.181 0.000 1.176 20 A CA 1.501 53.410 52.037 -0.212 0.000 0.631 20 A CB -1.241 17.671 19.000 -0.147 0.000 0.814 20 A HN 0.727 nan 8.150 nan 0.000 0.446 21 W N 1.816 122.912 121.300 -0.338 0.000 2.363 21 W HA -0.224 4.436 4.660 -0.000 0.000 0.296 21 W C 2.445 178.771 176.519 -0.322 0.000 1.212 21 W CA 2.910 60.022 57.345 -0.389 0.000 1.260 21 W CB -0.519 28.600 29.460 -0.569 0.000 1.131 21 W HN 0.412 nan 8.180 nan 0.000 0.530 22 T N -1.218 113.103 114.554 -0.388 0.000 2.833 22 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 22 T C 1.823 176.183 174.700 -0.568 0.000 1.054 22 T CA 1.725 63.458 62.100 -0.613 0.000 1.135 22 T CB -0.535 68.114 68.868 -0.365 0.000 0.869 22 T HN 0.335 nan 8.240 nan 0.000 0.466 23 K N 0.695 120.817 120.400 -0.463 0.000 2.062 23 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 23 K C 2.678 179.083 176.600 -0.325 0.000 1.051 23 K CA 1.059 57.132 56.287 -0.358 0.000 0.941 23 K CB -0.193 32.133 32.500 -0.291 0.000 0.719 23 K HN 0.523 nan 8.250 nan 0.000 0.440 24 Q N 0.272 119.867 119.800 -0.342 0.000 2.079 24 Q HA -0.110 4.229 4.340 -0.000 0.000 0.200 24 Q C 1.960 177.759 176.000 -0.336 0.000 0.974 24 Q CA 1.294 56.928 55.803 -0.281 0.000 0.840 24 Q CB 0.079 28.684 28.738 -0.222 0.000 0.898 24 Q HN 0.239 nan 8.270 nan 0.000 0.430 25 V N 0.356 119.935 119.914 -0.559 0.000 2.626 25 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 25 V C 1.795 177.662 176.094 -0.379 0.000 1.067 25 V CA 2.207 64.188 62.300 -0.531 0.000 1.081 25 V CB -0.344 30.911 31.823 -0.945 0.000 0.686 25 V HN 0.518 nan 8.190 nan 0.000 0.468 26 T N 0.229 114.555 114.554 -0.380 0.000 2.812 26 T HA -0.133 4.216 4.350 -0.000 0.000 0.264 26 T C 2.033 176.625 174.700 -0.181 0.000 1.042 26 T CA 1.758 63.706 62.100 -0.253 0.000 1.140 26 T CB -0.315 68.413 68.868 -0.232 0.000 0.870 26 T HN 0.785 nan 8.240 nan 0.000 0.445 27 S N 1.894 117.486 115.700 -0.179 0.000 2.402 27 S HA -0.078 4.391 4.470 -0.000 0.000 0.229 27 S C 1.775 176.310 174.600 -0.109 0.000 1.021 27 S CA 0.889 59.013 58.200 -0.128 0.000 0.974 27 S CB -0.399 62.729 63.200 -0.121 0.000 0.800 27 S HN 0.576 nan 8.310 nan 0.000 0.484 28 E N 1.526 121.651 120.200 -0.125 0.000 2.358 28 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 28 E C -0.067 176.483 176.600 -0.083 0.000 1.010 28 E CA 0.331 56.674 56.400 -0.094 0.000 0.856 28 E CB -0.006 29.637 29.700 -0.094 0.000 0.795 28 E HN 0.572 nan 8.360 nan 0.000 0.504 29 N N 0.963 119.602 118.700 -0.102 0.000 2.733 29 N HA 0.088 4.828 4.740 -0.000 0.000 0.271 29 N C -2.285 173.170 175.510 -0.092 0.000 1.720 29 N CA -0.757 52.239 53.050 -0.090 0.000 0.803 29 N CB 1.335 39.761 38.487 -0.102 0.000 1.208 29 N HN 0.050 nan 8.380 nan 0.000 0.498 30 P HA -0.045 nan 4.420 nan 0.000 0.223 30 P C 0.291 177.553 177.300 -0.064 0.000 1.151 30 P CA 1.131 64.191 63.100 -0.067 0.000 0.787 30 P CB 0.501 32.169 31.700 -0.053 0.000 0.788 31 D N -1.266 119.092 120.400 -0.069 0.000 2.339 31 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 31 D C 1.310 177.537 176.300 -0.122 0.000 1.050 31 D CA 0.174 54.129 54.000 -0.076 0.000 0.856 31 D CB 0.443 41.208 40.800 -0.058 0.000 0.922 31 D HN 0.158 nan 8.370 nan 0.000 0.518 32 L N -0.427 120.717 121.223 -0.131 0.000 3.227 32 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 32 L C -0.430 176.368 176.870 -0.119 0.000 1.161 32 L CA 0.332 55.067 54.840 -0.174 0.000 1.048 32 L CB 1.174 43.100 42.059 -0.222 0.000 1.541 32 L HN -0.226 nan 8.230 nan 0.000 0.590 33 I N -0.794 119.716 120.570 -0.100 0.000 2.533 33 I HA 0.391 4.560 4.170 -0.000 0.000 0.290 33 I C -0.552 175.523 176.117 -0.069 0.000 1.056 33 I CA -0.315 60.933 61.300 -0.086 0.000 1.057 33 I CB 2.104 40.031 38.000 -0.123 0.000 1.240 33 I HN -0.206 nan 8.210 nan 0.000 0.423 34 S N 4.872 120.551 115.700 -0.034 0.000 2.566 34 S HA 0.622 5.092 4.470 -0.000 0.000 0.298 34 S C -0.685 173.924 174.600 0.015 0.000 1.083 34 S CA -0.727 57.469 58.200 -0.007 0.000 0.978 34 S CB 2.483 65.702 63.200 0.031 0.000 1.073 34 S HN 0.547 nan 8.310 nan 0.000 0.491 35 R N 1.210 121.719 120.500 0.016 0.000 2.599 35 R HA 0.678 5.018 4.340 -0.000 0.000 0.295 35 R C -0.809 175.561 176.300 0.118 0.000 0.963 35 R CA -0.336 55.792 56.100 0.047 0.000 0.883 35 R CB 1.305 31.580 30.300 -0.042 0.000 1.171 35 R HN 0.854 nan 8.270 nan 0.000 0.450 36 T N -0.271 114.390 114.554 0.178 0.000 2.838 36 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 36 T C -0.990 173.847 174.700 0.227 0.000 1.113 36 T CA -0.922 61.294 62.100 0.193 0.000 1.008 36 T CB 1.818 70.790 68.868 0.174 0.000 1.259 36 T HN 0.576 nan 8.240 nan 0.000 0.520 37 A N 0.829 123.732 122.820 0.138 0.000 2.331 37 A HA 0.714 5.034 4.320 -0.000 0.000 0.320 37 A C 0.856 178.449 177.584 0.015 0.000 1.138 37 A CA -1.127 50.913 52.037 0.004 0.000 0.790 37 A CB 0.270 19.189 19.000 -0.136 0.000 1.206 37 A HN 1.174 nan 8.150 nan 0.000 0.470 38 I N -0.172 120.392 120.570 -0.011 0.000 3.883 38 I HA 0.582 4.751 4.170 -0.000 0.000 0.326 38 I C 0.616 176.747 176.117 0.025 0.000 1.283 38 I CA 0.350 61.670 61.300 0.035 0.000 1.161 38 I CB 0.100 38.095 38.000 -0.007 0.000 1.012 38 I HN 0.751 nan 8.210 nan 0.000 0.421 39 G N 0.998 109.784 108.800 -0.024 0.000 2.327 39 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 39 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 39 G C -0.969 173.890 174.900 -0.067 0.000 1.290 39 G CA -0.071 45.010 45.100 -0.032 0.000 0.857 39 G HN 0.290 nan 8.290 nan 0.000 0.520 40 T N -2.086 112.434 114.554 -0.058 0.000 2.916 40 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 40 T C 0.641 175.310 174.700 -0.052 0.000 1.055 40 T CA 0.402 62.462 62.100 -0.066 0.000 1.009 40 T CB 1.483 70.316 68.868 -0.058 0.000 1.118 40 T HN 1.621 nan 8.240 nan 0.000 0.497 41 T N -0.376 114.148 114.554 -0.051 0.000 2.770 41 T HA 0.331 4.681 4.350 -0.000 0.000 0.281 41 T C 0.952 175.670 174.700 0.030 0.000 0.981 41 T CA -0.707 61.385 62.100 -0.013 0.000 0.955 41 T CB 0.159 69.011 68.868 -0.027 0.000 1.060 41 T HN 0.534 nan 8.240 nan 0.000 0.531 42 F N 0.478 120.398 119.950 -0.051 0.000 2.154 42 F HA 0.016 4.542 4.527 -0.000 0.000 0.301 42 F C 1.728 177.510 175.800 -0.030 0.000 1.087 42 F CA 1.445 59.423 58.000 -0.037 0.000 1.274 42 F CB -0.445 38.538 39.000 -0.028 0.000 1.009 42 F HN 0.419 nan 8.300 nan 0.000 0.485 43 L N -0.518 120.674 121.223 -0.052 0.000 2.592 43 L HA 0.263 4.602 4.340 -0.000 0.000 0.227 43 L C 1.564 178.370 176.870 -0.107 0.000 1.127 43 L CA 0.594 55.359 54.840 -0.126 0.000 0.884 43 L CB -0.618 41.456 42.059 0.025 0.000 1.065 43 L HN 0.419 nan 8.230 nan 0.000 0.457 44 G N -0.182 108.562 108.800 -0.093 0.000 2.131 44 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.223 44 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.223 44 G C -0.020 174.864 174.900 -0.026 0.000 0.990 44 G CA -0.477 44.582 45.100 -0.069 0.000 0.671 44 G HN 0.327 nan 8.290 nan 0.000 0.521 45 N N 0.850 119.539 118.700 -0.019 0.000 2.530 45 N HA 0.256 4.996 4.740 -0.000 0.000 0.277 45 N C -0.156 175.331 175.510 -0.039 0.000 1.168 45 N CA -0.368 52.694 53.050 0.019 0.000 0.979 45 N CB 0.492 38.979 38.487 -0.000 0.000 1.141 45 N HN 0.165 nan 8.380 nan 0.000 0.459 46 N N 1.277 119.949 118.700 -0.047 0.000 2.470 46 N HA 0.178 4.918 4.740 -0.000 0.000 0.268 46 N C -0.054 175.248 175.510 -0.347 0.000 1.136 46 N CA 0.008 52.887 53.050 -0.286 0.000 0.961 46 N CB 0.781 38.922 38.487 -0.577 0.000 1.067 46 N HN 0.394 nan 8.380 nan 0.000 0.468 47 I N 3.865 124.274 120.570 -0.267 0.000 2.256 47 I HA 0.090 4.260 4.170 -0.000 0.000 0.294 47 I C -0.179 175.877 176.117 -0.103 0.000 1.127 47 I CA -0.422 60.797 61.300 -0.135 0.000 1.247 47 I CB -0.364 37.588 38.000 -0.080 0.000 1.460 47 I HN 0.264 nan 8.210 nan 0.000 0.511 48 Y N 5.873 126.296 120.300 0.205 0.000 2.336 48 Y HA 0.405 4.954 4.550 -0.000 0.000 0.331 48 Y C 0.008 175.976 175.900 0.114 0.000 1.211 48 Y CA -0.363 57.835 58.100 0.163 0.000 1.346 48 Y CB 0.841 39.422 38.460 0.202 0.000 1.271 48 Y HN 0.396 nan 8.280 nan 0.000 0.538 49 L N 3.886 125.253 121.223 0.241 0.000 2.410 49 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 49 L C -1.668 175.289 176.870 0.146 0.000 0.983 49 L CA -0.524 54.389 54.840 0.121 0.000 0.822 49 L CB 1.366 43.402 42.059 -0.039 0.000 1.285 49 L HN 0.527 nan 8.230 nan 0.000 0.409 50 L N 4.467 125.767 121.223 0.129 0.000 2.295 50 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 50 L C -0.243 176.709 176.870 0.137 0.000 1.035 50 L CA -0.599 54.300 54.840 0.098 0.000 0.806 50 L CB 1.540 43.630 42.059 0.052 0.000 1.214 50 L HN 0.586 nan 8.230 nan 0.000 0.426 51 K N 3.236 123.696 120.400 0.099 0.000 2.334 51 K HA 0.487 4.806 4.320 -0.000 0.000 0.265 51 K C -1.345 175.241 176.600 -0.023 0.000 1.039 51 K CA -0.496 55.791 56.287 -0.000 0.000 0.920 51 K CB 1.244 33.754 32.500 0.017 0.000 1.160 51 K HN 0.354 nan 8.250 nan 0.000 0.451 52 V N 3.269 123.195 119.914 0.020 0.000 2.394 52 V HA 0.784 4.903 4.120 -0.000 0.000 0.282 52 V C 0.377 176.507 176.094 0.061 0.000 1.031 52 V CA -0.287 62.050 62.300 0.061 0.000 0.881 52 V CB 1.030 32.955 31.823 0.169 0.000 0.982 52 V HN 1.005 nan 8.190 nan 0.000 0.451 53 G N 3.697 112.479 108.800 -0.030 0.000 2.347 53 G HA2 0.337 4.297 3.960 -0.000 0.000 0.303 53 G HA3 0.337 4.297 3.960 -0.000 0.000 0.303 53 G C -1.559 173.259 174.900 -0.138 0.000 1.481 53 G CA -1.088 43.978 45.100 -0.056 0.000 0.914 53 G HN 0.627 nan 8.290 nan 0.000 0.638 54 K N 1.383 121.689 120.400 -0.156 0.000 2.349 54 K HA 0.556 4.876 4.320 -0.000 0.000 0.289 54 K C -2.139 174.424 176.600 -0.062 0.000 1.064 54 K CA -1.567 54.633 56.287 -0.145 0.000 0.947 54 K CB 0.598 33.040 32.500 -0.096 0.000 1.007 54 K HN 0.211 nan 8.250 nan 0.000 0.478 55 P HA 0.128 nan 4.420 nan 0.000 0.265 55 P C -0.504 176.790 177.300 -0.009 0.000 1.193 55 P CA -0.024 63.061 63.100 -0.026 0.000 0.765 55 P CB 1.082 32.769 31.700 -0.022 0.000 0.823 56 G N 2.753 111.553 108.800 -0.000 0.000 2.608 56 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 56 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 56 G C -3.148 171.760 174.900 0.013 0.000 1.425 56 G CA -0.942 44.162 45.100 0.007 0.000 0.787 56 G HN 0.326 nan 8.290 nan 0.000 0.484 57 P HA 0.158 nan 4.420 nan 0.000 0.276 57 P C -0.026 177.285 177.300 0.019 0.000 1.243 57 P CA -0.197 62.913 63.100 0.016 0.000 0.768 57 P CB 0.484 32.192 31.700 0.013 0.000 0.856 58 N N 2.088 120.804 118.700 0.025 0.000 2.684 58 N HA -0.223 4.517 4.740 -0.000 0.000 0.284 58 N C -0.937 174.590 175.510 0.027 0.000 1.067 58 N CA 0.861 53.928 53.050 0.029 0.000 0.791 58 N CB -1.248 37.253 38.487 0.023 0.000 0.934 58 N HN 0.541 nan 8.380 nan 0.000 0.566 59 K N 0.870 121.288 120.400 0.030 0.000 2.143 59 K HA 0.467 4.787 4.320 -0.000 0.000 0.272 59 K C -2.069 174.551 176.600 0.032 0.000 1.001 59 K CA -1.640 54.659 56.287 0.020 0.000 0.915 59 K CB 0.901 33.403 32.500 0.002 0.000 1.047 59 K HN 0.190 nan 8.250 nan 0.000 0.458 60 P HA 0.116 nan 4.420 nan 0.000 0.273 60 P C -1.335 175.977 177.300 0.021 0.000 1.250 60 P CA -0.399 62.722 63.100 0.034 0.000 0.793 60 P CB 0.745 32.455 31.700 0.017 0.000 1.011 61 A N 0.857 123.718 122.820 0.069 0.000 2.539 61 A HA 0.720 5.039 4.320 -0.000 0.000 0.296 61 A C -1.123 176.524 177.584 0.106 0.000 1.073 61 A CA -0.648 51.431 52.037 0.069 0.000 0.700 61 A CB 0.986 20.149 19.000 0.271 0.000 1.296 61 A HN 0.407 nan 8.150 nan 0.000 0.405 62 I N 0.988 121.566 120.570 0.014 0.000 2.441 62 I HA 0.406 4.576 4.170 -0.000 0.000 0.295 62 I C -1.060 175.275 176.117 0.363 0.000 0.994 62 I CA -0.372 61.021 61.300 0.154 0.000 1.144 62 I CB 1.723 39.721 38.000 -0.002 0.000 1.314 62 I HN 0.684 nan 8.210 nan 0.000 0.445 63 F N 7.456 127.601 119.950 0.324 0.000 2.427 63 F HA 0.611 5.138 4.527 -0.000 0.000 0.346 63 F C -0.393 175.530 175.800 0.204 0.000 1.120 63 F CA -0.570 57.655 58.000 0.376 0.000 1.033 63 F CB 1.377 40.664 39.000 0.478 0.000 1.126 63 F HN 0.370 nan 8.300 nan 0.000 0.462 64 M N 6.635 126.110 119.600 -0.209 0.000 2.326 64 M HA 0.355 4.835 4.480 -0.000 0.000 0.306 64 M C -2.022 174.133 176.300 -0.241 0.000 1.054 64 M CA -0.470 54.731 55.300 -0.166 0.000 0.922 64 M CB 1.590 34.066 32.600 -0.208 0.000 1.632 64 M HN 0.721 nan 8.290 nan 0.000 0.436 65 D N 3.147 123.548 120.400 0.003 0.000 2.419 65 D HA 0.713 5.353 4.640 -0.000 0.000 0.234 65 D C -1.384 174.970 176.300 0.089 0.000 1.014 65 D CA -0.491 53.582 54.000 0.121 0.000 0.919 65 D CB 1.869 42.947 40.800 0.462 0.000 1.366 65 D HN 0.633 nan 8.370 nan 0.000 0.490 66 c N -0.452 118.190 118.600 0.070 0.000 2.971 66 c HA 0.895 5.465 4.570 -0.000 0.000 0.310 66 c C 1.080 175.079 174.090 -0.153 0.000 1.285 66 c CA 0.019 56.332 56.329 -0.027 0.000 1.593 66 c CB 0.903 43.401 42.510 -0.021 0.000 2.076 66 c HN 1.144 nan 8.230 nan 0.000 0.472 67 G N 0.457 109.015 108.800 -0.404 0.000 2.176 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 67 G C 0.336 175.166 174.900 -0.118 0.000 1.024 67 G CA 0.439 45.156 45.100 -0.637 0.000 0.755 67 G HN 0.660 nan 8.290 nan 0.000 0.507 68 F N 0.393 120.171 119.950 -0.286 0.000 2.091 68 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 68 F C 1.912 177.626 175.800 -0.144 0.000 1.103 68 F CA 1.935 59.789 58.000 -0.243 0.000 1.228 68 F CB -0.080 38.659 39.000 -0.435 0.000 0.984 68 F HN 0.467 nan 8.300 nan 0.000 0.477 69 H N -1.794 117.390 119.070 0.190 0.000 2.504 69 H HA 0.453 5.009 4.556 -0.000 0.000 0.322 69 H C 0.885 176.383 175.328 0.282 0.000 1.055 69 H CA -0.269 55.898 56.048 0.197 0.000 1.231 69 H CB 1.594 31.465 29.762 0.181 0.000 1.417 69 H HN 0.078 nan 8.280 nan 0.000 0.472 70 A N 3.868 126.958 122.820 0.449 0.000 1.908 70 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 70 A C 2.160 180.137 177.584 0.655 0.000 1.181 70 A CA 1.483 53.881 52.037 0.601 0.000 0.627 70 A CB -0.293 19.074 19.000 0.612 0.000 0.818 70 A HN 0.858 nan 8.150 nan 0.000 0.445 71 R N 0.176 120.870 120.500 0.322 0.000 2.307 71 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 71 R C -0.276 176.115 176.300 0.152 0.000 1.000 71 R CA 0.780 56.930 56.100 0.082 0.000 1.023 71 R CB -0.309 29.813 30.300 -0.297 0.000 0.908 71 R HN 0.493 nan 8.270 nan 0.000 0.473 72 E N 1.104 121.549 120.200 0.409 0.000 2.110 72 E HA -0.015 4.335 4.350 -0.000 0.000 0.300 72 E C -0.279 176.721 176.600 0.668 0.000 1.278 72 E CA -0.507 56.203 56.400 0.516 0.000 1.365 72 E CB 0.011 30.000 29.700 0.482 0.000 1.283 72 E HN 0.345 nan 8.360 nan 0.000 0.490 73 W N 0.433 121.848 121.300 0.190 0.000 2.392 73 W HA -0.135 4.525 4.660 -0.000 0.000 0.279 73 W C 1.793 178.471 176.519 0.264 0.000 1.225 73 W CA 0.075 57.435 57.345 0.025 0.000 1.233 73 W CB -0.411 28.754 29.460 -0.492 0.000 1.122 73 W HN 0.420 nan 8.180 nan 0.000 0.561 74 I N -0.045 120.844 120.570 0.531 0.000 2.614 74 I HA -0.222 3.948 4.170 -0.000 0.000 0.258 74 I C 2.602 179.011 176.117 0.487 0.000 1.189 74 I CA 1.630 63.266 61.300 0.560 0.000 1.462 74 I CB -0.845 37.413 38.000 0.431 0.000 1.092 74 I HN -0.131 nan 8.210 nan 0.000 0.442 75 S N 0.139 116.123 115.700 0.473 0.000 2.343 75 S HA -0.273 4.197 4.470 -0.000 0.000 0.219 75 S C 2.119 176.905 174.600 0.310 0.000 1.033 75 S CA 1.875 60.281 58.200 0.343 0.000 1.014 75 S CB -0.490 62.828 63.200 0.197 0.000 0.915 75 S HN 0.655 nan 8.310 nan 0.000 0.435 76 H N 1.478 120.652 119.070 0.174 0.000 2.353 76 H HA 0.090 4.646 4.556 -0.000 0.000 0.298 76 H C 2.429 177.838 175.328 0.135 0.000 1.103 76 H CA 1.470 57.559 56.048 0.068 0.000 1.293 76 H CB -0.949 28.717 29.762 -0.160 0.000 1.372 76 H HN 0.507 nan 8.280 nan 0.000 0.501 77 A N 0.463 123.525 122.820 0.403 0.000 1.933 77 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 77 A C 2.178 179.956 177.584 0.325 0.000 1.175 77 A CA 1.450 53.688 52.037 0.335 0.000 0.628 77 A CB -0.943 18.307 19.000 0.418 0.000 0.814 77 A HN 0.419 nan 8.150 nan 0.000 0.444 78 F N 0.100 120.190 119.950 0.234 0.000 2.146 78 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 78 F C 2.412 178.366 175.800 0.256 0.000 1.096 78 F CA 1.241 59.373 58.000 0.220 0.000 1.275 78 F CB -0.703 38.375 39.000 0.129 0.000 1.008 78 F HN 0.286 nan 8.300 nan 0.000 0.480 79 c N 0.470 119.085 118.600 0.024 0.000 2.413 79 c HA -0.205 4.364 4.570 -0.000 0.000 0.277 79 c C 2.747 176.871 174.090 0.057 0.000 1.265 79 c CA 1.458 57.770 56.329 -0.029 0.000 1.752 79 c CB -1.219 41.335 42.510 0.074 0.000 1.998 79 c HN 0.564 nan 8.230 nan 0.000 0.489 80 Q N -1.309 118.502 119.800 0.019 0.000 2.079 80 Q HA -0.192 4.147 4.340 -0.000 0.000 0.200 80 Q C 2.253 178.404 176.000 0.252 0.000 0.974 80 Q CA 1.457 57.202 55.803 -0.097 0.000 0.840 80 Q CB -0.281 28.166 28.738 -0.485 0.000 0.898 80 Q HN 0.829 nan 8.270 nan 0.000 0.430 81 W N 0.566 121.889 121.300 0.038 0.000 2.358 81 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 81 W C 1.782 178.215 176.519 -0.143 0.000 1.208 81 W CA 1.179 58.520 57.345 -0.007 0.000 1.274 81 W CB -0.377 29.075 29.460 -0.012 0.000 1.138 81 W HN 0.169 nan 8.180 nan 0.000 0.515 82 F N 0.995 120.816 119.950 -0.215 0.000 2.102 82 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 82 F C 2.190 177.892 175.800 -0.164 0.000 1.105 82 F CA 2.456 60.281 58.000 -0.292 0.000 1.239 82 F CB -0.817 37.861 39.000 -0.537 0.000 0.991 82 F HN -0.317 nan 8.300 nan 0.000 0.474 83 V N 1.176 121.136 119.914 0.076 0.000 2.343 83 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 83 V C 2.593 178.636 176.094 -0.085 0.000 1.051 83 V CA 2.341 64.679 62.300 0.063 0.000 1.036 83 V CB -0.829 31.220 31.823 0.377 0.000 0.654 83 V HN 0.361 nan 8.190 nan 0.000 0.451 84 R N -0.176 120.271 120.500 -0.090 0.000 2.075 84 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 84 R C 2.312 178.378 176.300 -0.389 0.000 1.126 84 R CA 1.377 57.304 56.100 -0.288 0.000 0.963 84 R CB -0.138 29.721 30.300 -0.734 0.000 0.858 84 R HN 0.453 nan 8.270 nan 0.000 0.435 85 E N 0.513 120.430 120.200 -0.472 0.000 2.110 85 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 85 E C 1.840 178.253 176.600 -0.310 0.000 0.988 85 E CA 1.367 57.536 56.400 -0.385 0.000 0.804 85 E CB -0.253 29.263 29.700 -0.307 0.000 0.745 85 E HN 0.472 nan 8.360 nan 0.000 0.458 86 A N 1.192 123.753 122.820 -0.432 0.000 1.873 86 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 86 A C 2.554 180.069 177.584 -0.116 0.000 1.186 86 A CA 2.012 53.850 52.037 -0.333 0.000 0.616 86 A CB -0.839 17.850 19.000 -0.519 0.000 0.823 86 A HN 0.214 nan 8.150 nan 0.000 0.442 87 V N -2.116 117.720 119.914 -0.129 0.000 2.515 87 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 87 V C 2.097 178.200 176.094 0.016 0.000 1.058 87 V CA 1.900 64.167 62.300 -0.054 0.000 1.064 87 V CB -0.771 31.005 31.823 -0.078 0.000 0.675 87 V HN 0.438 nan 8.190 nan 0.000 0.461 88 L N 1.124 122.321 121.223 -0.044 0.000 2.354 88 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 88 L C 2.669 179.563 176.870 0.039 0.000 1.091 88 L CA 1.438 56.260 54.840 -0.031 0.000 0.828 88 L CB -0.593 41.370 42.059 -0.160 0.000 0.973 88 L HN 0.588 nan 8.230 nan 0.000 0.461 89 T N -4.205 110.374 114.554 0.041 0.000 3.065 89 T HA -0.067 4.283 4.350 -0.000 0.000 0.252 89 T C 0.596 175.416 174.700 0.200 0.000 1.099 89 T CA -0.221 61.940 62.100 0.102 0.000 1.063 89 T CB -0.387 68.486 68.868 0.008 0.000 0.948 89 T HN 0.102 nan 8.240 nan 0.000 0.506 90 Y N 2.507 122.853 120.300 0.077 0.000 2.632 90 Y HA 0.379 4.929 4.550 -0.000 0.000 0.329 90 Y C 1.442 177.333 175.900 -0.015 0.000 1.174 90 Y CA 0.747 58.863 58.100 0.027 0.000 1.469 90 Y CB -0.119 38.344 38.460 0.005 0.000 1.242 90 Y HN 0.402 nan 8.280 nan 0.000 0.540 91 G N 3.705 112.019 108.800 -0.809 0.000 2.199 91 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.254 91 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.254 91 G C 0.333 174.855 174.900 -0.631 0.000 0.982 91 G CA 0.668 45.319 45.100 -0.749 0.000 0.632 91 G HN 0.718 nan 8.290 nan 0.000 0.529 92 Y N 0.236 120.410 120.300 -0.210 0.000 2.609 92 Y HA 0.410 4.960 4.550 -0.000 0.000 0.281 92 Y C 1.393 177.209 175.900 -0.140 0.000 1.132 92 Y CA 0.628 58.643 58.100 -0.141 0.000 1.264 92 Y CB 0.571 38.974 38.460 -0.096 0.000 1.325 92 Y HN 0.338 nan 8.280 nan 0.000 0.514 93 E N 0.924 121.132 120.200 0.012 0.000 2.179 93 E HA 0.184 4.533 4.350 -0.000 0.000 0.275 93 E C 0.565 177.063 176.600 -0.169 0.000 0.945 93 E CA 0.317 56.685 56.400 -0.053 0.000 0.792 93 E CB 1.741 31.442 29.700 0.001 0.000 1.125 93 E HN 0.255 nan 8.360 nan 0.000 0.397 94 S N 4.395 119.942 115.700 -0.255 0.000 2.370 94 S HA -0.223 4.246 4.470 -0.000 0.000 0.226 94 S C 1.511 175.854 174.600 -0.429 0.000 1.033 94 S CA 1.096 59.078 58.200 -0.363 0.000 1.011 94 S CB -0.508 62.421 63.200 -0.452 0.000 0.852 94 S HN 0.653 nan 8.310 nan 0.000 0.457 95 H N 0.550 119.436 119.070 -0.306 0.000 2.299 95 H HA 0.094 4.650 4.556 -0.000 0.000 0.302 95 H C 2.248 176.956 175.328 -1.032 0.000 1.078 95 H CA 1.793 57.461 56.048 -0.633 0.000 1.323 95 H CB -0.637 28.800 29.762 -0.541 0.000 1.381 95 H HN 0.450 nan 8.280 nan 0.000 0.498 96 M N 1.088 120.411 119.600 -0.461 0.000 2.213 96 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 96 M C 2.000 178.318 176.300 0.030 0.000 1.062 96 M CA 1.392 56.581 55.300 -0.185 0.000 1.105 96 M CB -0.486 32.127 32.600 0.021 0.000 1.385 96 M HN 0.068 nan 8.290 nan 0.000 0.417 97 T N -0.062 114.435 114.554 -0.096 0.000 2.708 97 T HA -0.191 4.158 4.350 -0.000 0.000 0.266 97 T C 1.688 176.425 174.700 0.062 0.000 1.037 97 T CA 1.786 63.818 62.100 -0.113 0.000 1.146 97 T CB -0.342 68.306 68.868 -0.367 0.000 0.865 97 T HN 0.602 nan 8.240 nan 0.000 0.435 98 E N 0.374 120.551 120.200 -0.039 0.000 2.085 98 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 98 E C 1.895 178.657 176.600 0.271 0.000 0.994 98 E CA 1.037 57.476 56.400 0.066 0.000 0.801 98 E CB -0.273 29.432 29.700 0.008 0.000 0.743 98 E HN 0.634 nan 8.360 nan 0.000 0.453 99 F N 0.556 120.605 119.950 0.167 0.000 2.069 99 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 99 F C 2.278 178.169 175.800 0.152 0.000 1.113 99 F CA 0.523 58.634 58.000 0.184 0.000 1.214 99 F CB -0.104 39.102 39.000 0.343 0.000 0.978 99 F HN 0.087 nan 8.300 nan 0.000 0.474 100 L N -0.476 121.006 121.223 0.433 0.000 2.418 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.218 100 L C 1.706 178.671 176.870 0.158 0.000 1.125 100 L CA 0.151 55.146 54.840 0.259 0.000 0.835 100 L CB -0.560 41.610 42.059 0.186 0.000 0.953 100 L HN 0.135 nan 8.230 nan 0.000 0.454 101 N N 0.099 118.936 118.700 0.228 0.000 2.171 101 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 101 N C 1.872 177.436 175.510 0.089 0.000 1.021 101 N CA 0.986 54.129 53.050 0.155 0.000 0.854 101 N CB 0.072 38.654 38.487 0.158 0.000 0.994 101 N HN 0.094 nan 8.380 nan 0.000 0.426 102 K N 0.478 120.936 120.400 0.097 0.000 2.128 102 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 102 K C 0.339 176.948 176.600 0.015 0.000 1.050 102 K CA 0.416 56.736 56.287 0.055 0.000 0.966 102 K CB 0.050 32.590 32.500 0.067 0.000 0.759 102 K HN 0.202 nan 8.250 nan 0.000 0.454 103 L N -1.402 119.816 121.223 -0.007 0.000 2.309 103 L HA 0.612 4.952 4.340 -0.000 0.000 0.261 103 L C -0.776 176.015 176.870 -0.132 0.000 1.021 103 L CA -0.979 53.803 54.840 -0.096 0.000 0.823 103 L CB 1.115 43.057 42.059 -0.195 0.000 1.366 103 L HN -0.274 nan 8.230 nan 0.000 0.423 104 D N 0.469 120.760 120.400 -0.181 0.000 2.181 104 D HA 0.454 5.094 4.640 -0.000 0.000 0.248 104 D C -1.210 174.914 176.300 -0.294 0.000 1.020 104 D CA 0.302 54.177 54.000 -0.208 0.000 0.891 104 D CB 1.730 42.350 40.800 -0.300 0.000 1.187 104 D HN 0.398 nan 8.370 nan 0.000 0.443 105 F N 1.248 121.170 119.950 -0.047 0.000 2.385 105 F HA 0.244 4.771 4.527 -0.000 0.000 0.360 105 F C 0.100 175.848 175.800 -0.086 0.000 1.122 105 F CA -0.792 57.219 58.000 0.018 0.000 1.090 105 F CB 0.763 39.890 39.000 0.211 0.000 1.150 105 F HN 0.182 nan 8.300 nan 0.000 0.472 106 Y N 3.254 123.666 120.300 0.187 0.000 2.452 106 Y HA 0.431 4.981 4.550 -0.000 0.000 0.348 106 Y C -0.208 175.533 175.900 -0.266 0.000 0.985 106 Y CA -0.704 57.398 58.100 0.004 0.000 1.214 106 Y CB 0.893 39.410 38.460 0.095 0.000 1.136 106 Y HN 0.166 nan 8.280 nan 0.000 0.523 107 V N 6.521 126.435 119.914 0.001 0.000 2.334 107 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 107 V C -0.316 175.748 176.094 -0.051 0.000 1.016 107 V CA -0.864 61.392 62.300 -0.074 0.000 0.832 107 V CB 1.567 33.437 31.823 0.078 0.000 0.999 107 V HN 0.617 nan 8.190 nan 0.000 0.439 108 L N 8.256 129.398 121.223 -0.135 0.000 2.272 108 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 108 L C -1.564 175.364 176.870 0.097 0.000 1.045 108 L CA -1.853 52.998 54.840 0.017 0.000 0.842 108 L CB 2.200 44.292 42.059 0.055 0.000 1.224 108 L HN 0.427 nan 8.230 nan 0.000 0.430 109 P HA -0.093 nan 4.420 nan 0.000 0.216 109 P C -0.436 176.945 177.300 0.134 0.000 1.153 109 P CA 0.904 64.131 63.100 0.211 0.000 0.848 109 P CB 0.275 32.197 31.700 0.370 0.000 0.787 110 V N -0.346 119.665 119.914 0.162 0.000 2.532 110 V HA 0.130 4.250 4.120 -0.000 0.000 0.294 110 V C 0.728 176.800 176.094 -0.036 0.000 1.036 110 V CA -0.452 61.854 62.300 0.010 0.000 0.876 110 V CB 1.774 33.625 31.823 0.047 0.000 1.012 110 V HN -0.142 nan 8.190 nan 0.000 0.432 111 L N 3.906 125.095 121.223 -0.056 0.000 2.049 111 L HA 0.292 4.632 4.340 -0.000 0.000 0.203 111 L C 1.396 178.178 176.870 -0.145 0.000 1.074 111 L CA 1.752 56.537 54.840 -0.092 0.000 0.749 111 L CB -0.125 41.833 42.059 -0.167 0.000 0.907 111 L HN 0.715 nan 8.230 nan 0.000 0.439 112 N N 0.311 118.943 118.700 -0.114 0.000 3.188 112 N HA 0.095 4.835 4.740 -0.000 0.000 0.279 112 N C 0.989 176.503 175.510 0.006 0.000 1.213 112 N CA 0.193 53.222 53.050 -0.036 0.000 1.138 112 N CB -0.354 38.165 38.487 0.053 0.000 1.417 112 N HN 0.394 nan 8.380 nan 0.000 0.526 113 I N 0.027 120.496 120.570 -0.167 0.000 2.226 113 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 113 I C 1.254 177.296 176.117 -0.125 0.000 1.100 113 I CA 0.866 61.952 61.300 -0.357 0.000 1.374 113 I CB 0.064 37.567 38.000 -0.829 0.000 1.057 113 I HN 0.263 nan 8.210 nan 0.000 0.413 114 D N 0.909 121.285 120.400 -0.040 0.000 2.117 114 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 114 D C 2.227 178.617 176.300 0.150 0.000 0.987 114 D CA 1.616 55.646 54.000 0.050 0.000 0.829 114 D CB -0.613 40.233 40.800 0.076 0.000 0.961 114 D HN 0.389 nan 8.370 nan 0.000 0.460 115 G N -0.528 108.415 108.800 0.238 0.000 2.408 115 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 115 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 115 G C 1.577 176.784 174.900 0.512 0.000 1.150 115 G CA 0.401 45.759 45.100 0.431 0.000 0.776 115 G HN 0.233 nan 8.290 nan 0.000 0.542 116 Y N 1.424 121.910 120.300 0.310 0.000 2.145 116 Y HA -0.079 4.471 4.550 -0.000 0.000 0.286 116 Y C 2.596 178.716 175.900 0.367 0.000 1.145 116 Y CA 1.069 59.375 58.100 0.342 0.000 1.148 116 Y CB -0.308 38.294 38.460 0.236 0.000 0.981 116 Y HN 0.185 nan 8.280 nan 0.000 0.507 117 I N -1.291 119.408 120.570 0.216 0.000 2.208 117 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 117 I C 2.058 178.300 176.117 0.209 0.000 1.097 117 I CA 1.767 63.151 61.300 0.140 0.000 1.363 117 I CB -0.606 37.474 38.000 0.134 0.000 1.051 117 I HN 0.201 nan 8.210 nan 0.000 0.413 118 Y N 1.758 122.116 120.300 0.098 0.000 2.274 118 Y HA -0.273 4.276 4.550 -0.000 0.000 0.290 118 Y C 2.914 178.890 175.900 0.126 0.000 1.145 118 Y CA 1.958 60.076 58.100 0.031 0.000 1.203 118 Y CB -0.436 37.921 38.460 -0.171 0.000 0.984 118 Y HN 0.313 nan 8.280 nan 0.000 0.533 119 T N -4.183 110.574 114.554 0.339 0.000 2.995 119 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 119 T C 1.526 176.370 174.700 0.240 0.000 1.091 119 T CA 1.079 63.367 62.100 0.313 0.000 1.128 119 T CB -0.654 68.532 68.868 0.530 0.000 0.891 119 T HN 0.429 nan 8.240 nan 0.000 0.492 120 W N 2.144 123.484 121.300 0.067 0.000 2.576 120 W HA 0.143 4.803 4.660 -0.000 0.000 0.275 120 W C 2.886 179.391 176.519 -0.024 0.000 1.241 120 W CA 1.126 58.488 57.345 0.029 0.000 1.328 120 W CB -0.168 29.194 29.460 -0.164 0.000 1.092 120 W HN 0.432 nan 8.180 nan 0.000 0.586 121 T N -3.660 110.965 114.554 0.119 0.000 3.040 121 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 121 T C 1.508 176.116 174.700 -0.152 0.000 1.064 121 T CA 0.678 62.776 62.100 -0.003 0.000 1.110 121 T CB 0.220 69.076 68.868 -0.021 0.000 0.921 121 T HN -0.214 nan 8.240 nan 0.000 0.480 122 K N 0.511 120.716 120.400 -0.325 0.000 2.737 122 K HA 0.301 4.621 4.320 -0.000 0.000 0.222 122 K C -0.183 176.241 176.600 -0.294 0.000 1.609 122 K CA -0.039 55.981 56.287 -0.445 0.000 0.976 122 K CB -0.346 31.557 32.500 -0.995 0.000 1.947 122 K HN 0.169 nan 8.250 nan 0.000 0.433 123 N N 1.984 120.499 118.700 -0.308 0.000 2.564 123 N HA 0.107 4.847 4.740 -0.000 0.000 0.248 123 N C 0.486 176.053 175.510 0.095 0.000 0.986 123 N CA 0.048 53.100 53.050 0.003 0.000 0.921 123 N CB 1.515 40.151 38.487 0.249 0.000 1.136 123 N HN -0.024 nan 8.380 nan 0.000 0.509 124 R N 3.306 123.799 120.500 -0.012 0.000 2.193 124 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 124 R C 0.949 177.202 176.300 -0.079 0.000 1.110 124 R CA 1.549 57.580 56.100 -0.115 0.000 0.988 124 R CB 0.025 30.168 30.300 -0.262 0.000 0.871 124 R HN 0.538 nan 8.270 nan 0.000 0.458 125 M N -0.551 119.065 119.600 0.027 0.000 2.453 125 M HA 0.087 4.567 4.480 -0.000 0.000 0.239 125 M C -0.359 175.975 176.300 0.056 0.000 1.151 125 M CA -0.373 54.926 55.300 -0.000 0.000 0.989 125 M CB -0.589 32.024 32.600 0.020 0.000 1.548 125 M HN 0.182 nan 8.290 nan 0.000 0.479 126 W N 1.867 123.194 121.300 0.045 0.000 2.181 126 W HA 0.004 4.664 4.660 -0.000 0.000 0.335 126 W C 1.044 177.597 176.519 0.056 0.000 1.310 126 W CA 0.671 58.078 57.345 0.102 0.000 1.226 126 W CB 0.806 30.425 29.460 0.264 0.000 1.155 126 W HN 0.320 nan 8.180 nan 0.000 0.565 127 R N 2.715 122.762 120.500 -0.754 0.000 2.302 127 R HA 0.098 4.438 4.340 -0.000 0.000 0.187 127 R C 0.517 176.668 176.300 -0.249 0.000 0.904 127 R CA 0.137 55.987 56.100 -0.416 0.000 1.105 127 R CB 0.205 30.213 30.300 -0.486 0.000 1.239 127 R HN 0.316 nan 8.270 nan 0.000 0.620 128 K N 0.959 121.006 120.400 -0.588 0.000 2.318 128 K HA 0.117 4.437 4.320 -0.000 0.000 0.243 128 K C 0.338 177.110 176.600 0.287 0.000 1.047 128 K CA 0.217 56.454 56.287 -0.084 0.000 0.937 128 K CB 0.585 33.003 32.500 -0.136 0.000 1.225 128 K HN 0.182 nan 8.250 nan 0.000 0.506 129 T N -0.911 113.787 114.554 0.240 0.000 2.681 129 T HA 0.131 4.481 4.350 -0.000 0.000 0.333 129 T C 0.802 175.665 174.700 0.271 0.000 1.049 129 T CA -0.324 61.907 62.100 0.218 0.000 1.002 129 T CB 0.432 69.342 68.868 0.070 0.000 1.161 129 T HN 0.362 nan 8.240 nan 0.000 0.519 130 R N 0.367 120.896 120.500 0.049 0.000 2.629 130 R HA 0.265 4.604 4.340 -0.000 0.000 0.386 130 R C 0.561 176.621 176.300 -0.400 0.000 1.071 130 R CA -0.222 55.799 56.100 -0.132 0.000 1.104 130 R CB -0.163 30.037 30.300 -0.166 0.000 1.370 130 R HN 0.852 nan 8.270 nan 0.000 0.574 131 S N 0.263 115.599 115.700 -0.607 0.000 2.603 131 S HA 0.246 4.716 4.470 -0.000 0.000 0.268 131 S C 0.690 174.830 174.600 -0.767 0.000 1.317 131 S CA -0.482 56.861 58.200 -1.429 0.000 1.012 131 S CB 1.263 63.918 63.200 -0.909 0.000 0.926 131 S HN 0.242 nan 8.310 nan 0.000 0.539 132 T N 0.600 114.717 114.554 -0.729 0.000 2.882 132 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 132 T C -0.440 174.188 174.700 -0.120 0.000 1.014 132 T CA -0.907 61.053 62.100 -0.234 0.000 1.049 132 T CB 0.057 68.901 68.868 -0.041 0.000 1.001 132 T HN 0.661 nan 8.240 nan 0.000 0.525 133 N N 0.659 119.323 118.700 -0.060 0.000 2.354 133 N HA 0.482 5.222 4.740 -0.000 0.000 0.287 133 N C -0.550 174.952 175.510 -0.013 0.000 1.016 133 N CA -0.545 52.492 53.050 -0.022 0.000 0.871 133 N CB 1.973 40.420 38.487 -0.066 0.000 1.299 133 N HN 0.988 nan 8.380 nan 0.000 0.482 134 A N 0.737 123.565 122.820 0.013 0.000 2.545 134 A HA 0.419 4.739 4.320 -0.000 0.000 0.253 134 A C 1.316 178.900 177.584 -0.000 0.000 1.074 134 A CA 0.898 52.943 52.037 0.014 0.000 0.760 134 A CB -0.693 18.323 19.000 0.027 0.000 1.005 134 A HN 0.987 nan 8.150 nan 0.000 0.506 135 G N 1.357 110.155 108.800 -0.002 0.000 2.176 135 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.252 135 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.252 135 G C 0.308 175.196 174.900 -0.020 0.000 1.024 135 G CA 0.927 46.023 45.100 -0.007 0.000 0.755 135 G HN 2.095 nan 8.290 nan 0.000 0.507 136 T N -2.139 112.398 114.554 -0.028 0.000 2.885 136 T HA 0.589 4.939 4.350 -0.000 0.000 0.322 136 T C 1.425 176.104 174.700 -0.034 0.000 1.387 136 T CA 1.055 63.132 62.100 -0.039 0.000 1.041 136 T CB 0.940 69.766 68.868 -0.070 0.000 1.287 136 T HN 0.893 nan 8.240 nan 0.000 0.491 137 T N -0.328 114.210 114.554 -0.027 0.000 3.067 137 T HA 0.146 4.496 4.350 -0.000 0.000 0.261 137 T C 1.119 175.806 174.700 -0.022 0.000 1.110 137 T CA 0.171 62.260 62.100 -0.019 0.000 1.113 137 T CB -0.730 68.133 68.868 -0.008 0.000 0.917 137 T HN 0.585 nan 8.240 nan 0.000 0.499 138 c N 2.798 121.378 118.600 -0.033 0.000 2.637 138 c HA 0.463 5.033 4.570 -0.000 0.000 0.418 138 c C 0.601 174.679 174.090 -0.020 0.000 1.319 138 c CA -1.112 55.205 56.329 -0.020 0.000 1.949 138 c CB -0.918 41.557 42.510 -0.058 0.000 2.639 138 c HN 0.474 nan 8.230 nan 0.000 0.594 139 I N 2.956 123.557 120.570 0.052 0.000 2.412 139 I HA 0.647 4.817 4.170 -0.000 0.000 0.296 139 I C 0.646 176.876 176.117 0.189 0.000 0.987 139 I CA 0.756 62.084 61.300 0.045 0.000 1.180 139 I CB 0.621 38.585 38.000 -0.060 0.000 1.340 139 I HN 1.024 nan 8.210 nan 0.000 0.455 140 G N 4.297 113.159 108.800 0.103 0.000 2.675 140 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 140 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 140 G C -0.691 174.339 174.900 0.218 0.000 1.215 140 G CA -0.943 44.266 45.100 0.182 0.000 0.777 140 G HN 0.644 nan 8.290 nan 0.000 0.638 141 T N 1.032 115.693 114.554 0.179 0.000 2.887 141 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 141 T C -0.542 174.229 174.700 0.119 0.000 1.021 141 T CA -0.386 61.821 62.100 0.179 0.000 1.000 141 T CB 1.862 70.761 68.868 0.052 0.000 1.034 141 T HN 0.730 nan 8.240 nan 0.000 0.467 142 D N 3.187 123.657 120.400 0.116 0.000 2.336 142 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 142 D C -1.168 175.266 176.300 0.223 0.000 1.213 142 D CA -2.220 51.889 54.000 0.181 0.000 0.870 142 D CB 1.355 42.260 40.800 0.175 0.000 1.076 142 D HN 0.094 nan 8.370 nan 0.000 0.483 143 P HA -0.135 nan 4.420 nan 0.000 0.220 143 P C 0.716 178.328 177.300 0.520 0.000 1.148 143 P CA 0.683 63.909 63.100 0.210 0.000 0.803 143 P CB 0.391 32.071 31.700 -0.034 0.000 0.782 144 N N -0.373 118.679 118.700 0.587 0.000 2.313 144 N HA 0.010 4.750 4.740 -0.000 0.000 0.207 144 N C 0.865 176.621 175.510 0.410 0.000 1.141 144 N CA 0.099 53.491 53.050 0.569 0.000 0.830 144 N CB -0.216 38.534 38.487 0.439 0.000 1.008 144 N HN -0.113 nan 8.380 nan 0.000 0.481 145 R N -0.849 119.865 120.500 0.357 0.000 2.565 145 R HA 0.229 4.569 4.340 -0.000 0.000 0.347 145 R C 0.336 176.821 176.300 0.309 0.000 1.010 145 R CA -0.076 56.173 56.100 0.249 0.000 1.126 145 R CB -0.342 30.027 30.300 0.114 0.000 1.331 145 R HN 0.258 nan 8.270 nan 0.000 0.552 146 N N 0.027 118.933 118.700 0.344 0.000 2.203 146 N HA 0.119 4.859 4.740 -0.000 0.000 0.207 146 N C -0.665 174.801 175.510 -0.072 0.000 1.130 146 N CA -0.036 53.117 53.050 0.172 0.000 0.861 146 N CB 0.464 38.922 38.487 -0.047 0.000 1.005 146 N HN -0.110 nan 8.380 nan 0.000 0.507 147 F N 0.672 120.681 119.950 0.100 0.000 2.403 147 F HA 0.190 4.717 4.527 -0.000 0.000 0.326 147 F C 0.914 176.723 175.800 0.015 0.000 1.081 147 F CA -0.867 57.079 58.000 -0.090 0.000 1.041 147 F CB 0.787 39.736 39.000 -0.086 0.000 1.234 147 F HN -0.135 nan 8.300 nan 0.000 0.503 148 D N 1.763 122.198 120.400 0.058 0.000 2.688 148 D HA 0.388 5.028 4.640 -0.000 0.000 0.228 148 D C -0.921 175.568 176.300 0.314 0.000 1.116 148 D CA 0.216 54.306 54.000 0.150 0.000 1.023 148 D CB -0.411 40.446 40.800 0.096 0.000 1.100 148 D HN 0.537 nan 8.370 nan 0.000 0.487 149 A N 1.097 124.051 122.820 0.224 0.000 2.605 149 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 149 A C 0.989 178.296 177.584 -0.462 0.000 1.216 149 A CA -0.358 51.648 52.037 -0.052 0.000 0.742 149 A CB 0.653 19.787 19.000 0.223 0.000 1.170 149 A HN 0.449 nan 8.150 nan 0.000 0.443 150 G N 1.155 109.546 108.800 -0.682 0.000 2.390 150 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.299 150 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.299 150 G C 0.259 175.098 174.900 -0.100 0.000 1.002 150 G CA 0.662 45.480 45.100 -0.470 0.000 0.979 150 G HN 1.644 nan 8.290 nan 0.000 0.513 151 W N -0.909 120.306 121.300 -0.142 0.000 2.476 151 W HA 0.271 4.931 4.660 -0.000 0.000 0.338 151 W C 1.306 177.796 176.519 -0.048 0.000 1.328 151 W CA 0.625 57.930 57.345 -0.067 0.000 1.300 151 W CB -0.170 29.252 29.460 -0.063 0.000 1.252 151 W HN 0.962 nan 8.180 nan 0.000 0.568 152 c N 4.791 122.894 118.600 -0.827 0.000 4.326 152 c HA -0.318 4.252 4.570 -0.000 0.000 0.284 152 c C 2.128 175.966 174.090 -0.421 0.000 1.419 152 c CA 2.102 57.912 56.329 -0.866 0.000 1.920 152 c CB -2.523 39.020 42.510 -1.612 0.000 1.306 152 c HN 0.937 nan 8.230 nan 0.000 0.786 153 T N -4.184 110.232 114.554 -0.230 0.000 3.054 153 T HA 0.300 4.650 4.350 -0.000 0.000 0.259 153 T C 0.592 175.245 174.700 -0.077 0.000 1.092 153 T CA 1.434 63.463 62.100 -0.117 0.000 1.121 153 T CB 0.375 69.215 68.868 -0.046 0.000 0.912 153 T HN 0.920 nan 8.240 nan 0.000 0.489 154 T N -0.896 113.616 114.554 -0.071 0.000 2.942 154 T HA 0.481 4.831 4.350 -0.000 0.000 0.327 154 T C 0.449 175.127 174.700 -0.036 0.000 1.360 154 T CA 0.355 62.427 62.100 -0.047 0.000 1.055 154 T CB 0.910 69.758 68.868 -0.034 0.000 1.261 154 T HN 0.889 nan 8.240 nan 0.000 0.485 155 G N 1.557 110.337 108.800 -0.033 0.000 2.179 155 G HA2 0.183 4.143 3.960 -0.000 0.000 0.257 155 G HA3 0.183 4.143 3.960 -0.000 0.000 0.257 155 G C 0.179 175.064 174.900 -0.025 0.000 1.010 155 G CA 0.336 45.427 45.100 -0.015 0.000 0.736 155 G HN 1.442 nan 8.290 nan 0.000 0.513 156 A N -1.229 121.553 122.820 -0.064 0.000 2.498 156 A HA 0.914 5.233 4.320 -0.000 0.000 0.298 156 A C -0.059 177.475 177.584 -0.083 0.000 1.075 156 A CA 0.534 52.523 52.037 -0.081 0.000 0.714 156 A CB 1.724 20.632 19.000 -0.154 0.000 1.299 156 A HN 1.535 nan 8.150 nan 0.000 0.407 157 S N -0.496 115.182 115.700 -0.037 0.000 2.565 157 S HA 0.523 4.993 4.470 -0.000 0.000 0.290 157 S C 1.070 175.719 174.600 0.082 0.000 1.150 157 S CA 0.306 58.513 58.200 0.012 0.000 1.058 157 S CB 0.909 64.134 63.200 0.042 0.000 1.032 157 S HN 1.320 nan 8.310 nan 0.000 0.510 158 T N 0.016 114.617 114.554 0.078 0.000 3.107 158 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 158 T C 0.078 174.903 174.700 0.208 0.000 1.096 158 T CA -0.215 61.985 62.100 0.168 0.000 1.012 158 T CB -0.153 68.749 68.868 0.057 0.000 0.977 158 T HN 0.483 nan 8.240 nan 0.000 0.527 159 D N 2.647 123.105 120.400 0.097 0.000 2.317 159 D HA 0.249 4.889 4.640 -0.000 0.000 0.234 159 D C -1.583 174.509 176.300 -0.346 0.000 1.112 159 D CA -2.511 51.432 54.000 -0.096 0.000 0.840 159 D CB 2.278 43.042 40.800 -0.060 0.000 1.078 159 D HN -0.023 nan 8.370 nan 0.000 0.486 160 P HA -0.081 nan 4.420 nan 0.000 0.223 160 P C 1.083 178.142 177.300 -0.402 0.000 1.144 160 P CA 0.548 62.986 63.100 -1.104 0.000 0.783 160 P CB 0.139 31.334 31.700 -0.841 0.000 0.771 161 c N -0.797 117.664 118.600 -0.232 0.000 2.562 161 c HA 0.147 4.717 4.570 -0.000 0.000 0.266 161 c C 0.826 174.874 174.090 -0.071 0.000 1.382 161 c CA -0.110 56.156 56.329 -0.106 0.000 1.742 161 c CB -1.441 41.024 42.510 -0.074 0.000 1.812 161 c HN 0.200 nan 8.230 nan 0.000 0.559 162 D N 0.719 121.078 120.400 -0.068 0.000 2.229 162 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 162 D C 1.006 177.285 176.300 -0.036 0.000 1.027 162 D CA -0.301 53.675 54.000 -0.039 0.000 0.923 162 D CB 0.555 41.347 40.800 -0.014 0.000 1.174 162 D HN 0.147 nan 8.370 nan 0.000 0.443 163 E N -0.162 119.991 120.200 -0.078 0.000 2.338 163 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 163 E C 0.997 177.557 176.600 -0.067 0.000 1.007 163 E CA 0.909 57.230 56.400 -0.133 0.000 0.849 163 E CB 0.008 29.608 29.700 -0.166 0.000 0.774 163 E HN 0.518 nan 8.360 nan 0.000 0.506 164 T N -2.227 112.322 114.554 -0.009 0.000 3.215 164 T HA 0.041 4.391 4.350 -0.000 0.000 0.271 164 T C 0.291 175.038 174.700 0.077 0.000 1.012 164 T CA -0.675 61.441 62.100 0.028 0.000 0.899 164 T CB -0.644 68.223 68.868 -0.002 0.000 1.089 164 T HN -0.054 nan 8.240 nan 0.000 0.552 165 Y N 2.489 122.772 120.300 -0.028 0.000 2.805 165 Y HA 0.157 4.707 4.550 -0.000 0.000 0.331 165 Y C 1.564 177.482 175.900 0.029 0.000 1.241 165 Y CA -1.387 56.705 58.100 -0.013 0.000 1.546 165 Y CB 0.240 38.695 38.460 -0.007 0.000 1.248 165 Y HN 0.533 nan 8.280 nan 0.000 0.559 166 c N 4.290 122.628 118.600 -0.437 0.000 2.618 166 c HA 0.652 5.222 4.570 -0.000 0.000 0.264 166 c C 1.101 175.018 174.090 -0.289 0.000 1.334 166 c CA 0.046 56.181 56.329 -0.323 0.000 1.731 166 c CB -1.556 40.675 42.510 -0.466 0.000 1.852 166 c HN 1.441 nan 8.230 nan 0.000 0.566 167 G N 0.969 109.077 108.800 -1.154 0.000 2.710 167 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.668 167 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.668 167 G C 0.499 175.330 174.900 -0.115 0.000 1.320 167 G CA 0.306 45.014 45.100 -0.654 0.000 0.860 167 G HN 1.145 nan 8.290 nan 0.000 0.538 168 S N -0.656 115.074 115.700 0.051 0.000 2.436 168 S HA 0.570 5.040 4.470 -0.000 0.000 0.228 168 S C 1.141 175.760 174.600 0.032 0.000 1.014 168 S CA 1.870 60.151 58.200 0.134 0.000 0.950 168 S CB 0.114 63.362 63.200 0.081 0.000 0.784 168 S HN 2.501 nan 8.310 nan 0.000 0.504 169 A N 0.136 122.804 122.820 -0.252 0.000 2.601 169 A HA 0.769 5.088 4.320 -0.000 0.000 0.291 169 A C -0.593 176.326 177.584 -1.108 0.000 1.075 169 A CA -0.565 50.932 52.037 -0.900 0.000 0.671 169 A CB 0.164 18.843 19.000 -0.535 0.000 1.277 169 A HN 0.992 nan 8.150 nan 0.000 0.417 170 A N 0.332 122.155 122.820 -1.663 0.000 2.540 170 A HA 0.470 4.789 4.320 -0.000 0.000 0.239 170 A C 0.671 177.870 177.584 -0.641 0.000 1.061 170 A CA 1.257 52.628 52.037 -1.111 0.000 0.758 170 A CB -0.782 17.703 19.000 -0.859 0.000 0.991 170 A HN 1.451 nan 8.150 nan 0.000 0.502 171 E N 0.742 120.604 120.200 -0.564 0.000 2.791 171 E HA -0.250 4.100 4.350 -0.000 0.000 0.271 171 E C 1.179 177.572 176.600 -0.346 0.000 1.044 171 E CA 0.753 56.855 56.400 -0.497 0.000 0.814 171 E CB -2.060 27.361 29.700 -0.465 0.000 1.400 171 E HN 1.075 nan 8.360 nan 0.000 0.423 172 S N -0.561 114.954 115.700 -0.310 0.000 2.447 172 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 172 S C 0.806 175.320 174.600 -0.143 0.000 1.006 172 S CA 0.600 58.679 58.200 -0.201 0.000 0.957 172 S CB 0.222 63.324 63.200 -0.163 0.000 0.773 172 S HN 0.177 nan 8.310 nan 0.000 0.507 173 E N 1.634 121.732 120.200 -0.171 0.000 2.283 173 E HA 0.305 4.655 4.350 -0.000 0.000 0.278 173 E C 0.513 177.038 176.600 -0.125 0.000 1.027 173 E CA -0.267 56.061 56.400 -0.120 0.000 0.843 173 E CB 1.008 30.630 29.700 -0.129 0.000 1.062 173 E HN 0.336 nan 8.360 nan 0.000 0.401 174 K N 1.775 122.143 120.400 -0.053 0.000 2.103 174 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 174 K C 1.391 177.939 176.600 -0.085 0.000 1.048 174 K CA 1.534 57.789 56.287 -0.053 0.000 0.930 174 K CB 0.153 32.653 32.500 -0.001 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.444 175 E N -0.399 119.745 120.200 -0.093 0.000 2.072 175 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 175 E C 2.091 178.597 176.600 -0.156 0.000 0.985 175 E CA 1.825 58.157 56.400 -0.113 0.000 0.801 175 E CB -0.248 29.378 29.700 -0.125 0.000 0.750 175 E HN 0.448 nan 8.360 nan 0.000 0.452 176 T N -0.984 113.420 114.554 -0.250 0.000 2.896 176 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 176 T C 1.876 176.310 174.700 -0.443 0.000 1.050 176 T CA 1.069 62.913 62.100 -0.428 0.000 1.140 176 T CB -0.096 68.309 68.868 -0.772 0.000 0.877 176 T HN 0.020 nan 8.240 nan 0.000 0.457 177 K N 1.564 121.763 120.400 -0.336 0.000 2.057 177 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 177 K C 2.592 179.105 176.600 -0.144 0.000 1.049 177 K CA 1.200 57.332 56.287 -0.259 0.000 0.931 177 K CB -0.644 31.742 32.500 -0.190 0.000 0.714 177 K HN 0.393 nan 8.250 nan 0.000 0.440 178 A N 1.238 124.003 122.820 -0.092 0.000 1.902 178 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 178 A C 2.049 179.664 177.584 0.053 0.000 1.181 178 A CA 1.451 53.481 52.037 -0.012 0.000 0.623 178 A CB -0.641 18.351 19.000 -0.014 0.000 0.818 178 A HN 0.398 nan 8.150 nan 0.000 0.443 179 L N -0.341 120.909 121.223 0.045 0.000 2.027 179 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 179 L C 2.660 179.603 176.870 0.122 0.000 1.074 179 L CA 2.191 57.118 54.840 0.144 0.000 0.745 179 L CB -0.920 41.285 42.059 0.243 0.000 0.898 179 L HN 0.330 nan 8.230 nan 0.000 0.433 180 A N -0.854 121.948 122.820 -0.031 0.000 1.902 180 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 180 A C 2.014 179.628 177.584 0.050 0.000 1.181 180 A CA 1.813 53.733 52.037 -0.195 0.000 0.623 180 A CB -0.849 17.794 19.000 -0.594 0.000 0.818 180 A HN 0.514 nan 8.150 nan 0.000 0.443 181 D N -1.101 119.311 120.400 0.021 0.000 2.104 181 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 181 D C 1.610 177.961 176.300 0.085 0.000 0.994 181 D CA 1.327 55.358 54.000 0.051 0.000 0.830 181 D CB -0.426 40.392 40.800 0.031 0.000 0.959 181 D HN 0.475 nan 8.370 nan 0.000 0.452 182 F N 1.039 120.993 119.950 0.006 0.000 2.134 182 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 182 F C 2.190 177.977 175.800 -0.023 0.000 1.097 182 F CA 1.111 59.107 58.000 -0.006 0.000 1.264 182 F CB -0.149 38.855 39.000 0.006 0.000 1.001 182 F HN -0.114 nan 8.300 nan 0.000 0.479 183 I N -0.072 120.557 120.570 0.098 0.000 2.252 183 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 183 I C 2.544 178.652 176.117 -0.016 0.000 1.102 183 I CA 1.123 62.431 61.300 0.014 0.000 1.385 183 I CB -0.496 37.592 38.000 0.147 0.000 1.064 183 I HN 0.058 nan 8.210 nan 0.000 0.414 184 R N 0.768 121.335 120.500 0.110 0.000 2.091 184 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 184 R C 1.729 177.995 176.300 -0.056 0.000 1.136 184 R CA 1.402 57.534 56.100 0.053 0.000 0.959 184 R CB -0.358 30.020 30.300 0.131 0.000 0.856 184 R HN 0.402 nan 8.270 nan 0.000 0.437 185 N N 0.522 119.151 118.700 -0.118 0.000 2.515 185 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 185 N C -0.387 174.980 175.510 -0.239 0.000 1.109 185 N CA 0.577 53.529 53.050 -0.162 0.000 0.903 185 N CB 0.159 38.545 38.487 -0.168 0.000 0.969 185 N HN 0.180 nan 8.380 nan 0.000 0.450 186 N N 0.048 118.568 118.700 -0.300 0.000 2.573 186 N HA 0.098 4.838 4.740 -0.000 0.000 0.262 186 N C -0.119 175.321 175.510 -0.116 0.000 1.029 186 N CA -0.055 52.832 53.050 -0.272 0.000 0.882 186 N CB 1.673 39.825 38.487 -0.558 0.000 1.204 186 N HN -0.202 nan 8.380 nan 0.000 0.519 187 S N -0.049 115.635 115.700 -0.026 0.000 2.516 187 S HA -0.301 4.169 4.470 -0.000 0.000 0.247 187 S C 1.555 176.173 174.600 0.030 0.000 1.306 187 S CA 2.377 60.576 58.200 -0.003 0.000 1.629 187 S CB -0.720 62.477 63.200 -0.005 0.000 2.146 187 S HN 0.796 nan 8.310 nan 0.000 0.681 188 S N -0.368 115.367 115.700 0.060 0.000 2.731 188 S HA 0.387 4.856 4.470 -0.000 0.000 0.244 188 S C 0.430 175.116 174.600 0.143 0.000 1.084 188 S CA -0.298 57.970 58.200 0.114 0.000 0.877 188 S CB -0.084 63.230 63.200 0.191 0.000 0.798 188 S HN 0.470 nan 8.310 nan 0.000 0.496 189 I N 3.150 123.817 120.570 0.162 0.000 2.494 189 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 189 I C 0.933 177.143 176.117 0.155 0.000 1.106 189 I CA -0.192 61.238 61.300 0.217 0.000 1.369 189 I CB 0.712 38.857 38.000 0.243 0.000 1.410 189 I HN 0.135 nan 8.210 nan 0.000 0.523 190 K N 5.034 125.541 120.400 0.178 0.000 2.360 190 K HA 0.422 4.742 4.320 -0.000 0.000 0.196 190 K C 0.068 176.831 176.600 0.272 0.000 1.049 190 K CA 0.121 56.514 56.287 0.178 0.000 1.049 190 K CB 1.120 33.717 32.500 0.162 0.000 0.881 190 K HN 0.665 nan 8.250 nan 0.000 0.542 191 A N 0.511 123.510 122.820 0.298 0.000 2.549 191 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 191 A C -2.072 175.772 177.584 0.433 0.000 1.061 191 A CA -0.637 51.626 52.037 0.376 0.000 0.690 191 A CB 1.226 20.448 19.000 0.371 0.000 1.287 191 A HN 0.131 nan 8.150 nan 0.000 0.402 192 Y N 1.702 122.184 120.300 0.302 0.000 2.361 192 Y HA 0.714 5.264 4.550 -0.000 0.000 0.337 192 Y C -1.565 174.547 175.900 0.353 0.000 0.965 192 Y CA -0.954 57.342 58.100 0.327 0.000 1.091 192 Y CB 1.441 40.032 38.460 0.219 0.000 1.182 192 Y HN 0.608 nan 8.280 nan 0.000 0.450 193 L N 6.048 127.127 121.223 -0.240 0.000 2.381 193 L HA 0.578 4.918 4.340 -0.000 0.000 0.274 193 L C -0.469 176.183 176.870 -0.363 0.000 0.988 193 L CA -0.815 53.955 54.840 -0.117 0.000 0.824 193 L CB 2.246 44.329 42.059 0.039 0.000 1.263 193 L HN 0.639 nan 8.230 nan 0.000 0.410 194 T N 4.201 118.638 114.554 -0.194 0.000 2.841 194 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 194 T C -0.663 174.119 174.700 0.138 0.000 0.991 194 T CA -0.445 61.584 62.100 -0.119 0.000 0.966 194 T CB 0.735 69.497 68.868 -0.176 0.000 0.962 194 T HN 0.258 nan 8.240 nan 0.000 0.438 195 I N 6.150 126.782 120.570 0.103 0.000 2.321 195 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 195 I C 0.600 176.797 176.117 0.135 0.000 0.998 195 I CA -0.531 60.869 61.300 0.167 0.000 1.227 195 I CB 0.861 38.933 38.000 0.120 0.000 1.368 195 I HN 0.709 nan 8.210 nan 0.000 0.466 196 H N 3.303 122.470 119.070 0.162 0.000 2.869 196 H HA 0.700 5.256 4.556 -0.000 0.000 0.342 196 H C -0.388 175.088 175.328 0.246 0.000 1.250 196 H CA -0.607 55.566 56.048 0.208 0.000 1.217 196 H CB 2.652 32.523 29.762 0.181 0.000 1.917 196 H HN 0.638 nan 8.280 nan 0.000 0.586 197 S N -0.123 115.845 115.700 0.446 0.000 2.638 197 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 197 S C -1.380 173.460 174.600 0.401 0.000 1.157 197 S CA -0.882 57.549 58.200 0.385 0.000 0.826 197 S CB 1.680 65.131 63.200 0.418 0.000 1.139 197 S HN 0.612 nan 8.310 nan 0.000 0.474 198 Y N -1.316 119.076 120.300 0.153 0.000 2.654 198 Y HA 0.926 5.476 4.550 -0.000 0.000 0.327 198 Y C 0.971 176.848 175.900 -0.039 0.000 1.122 198 Y CA -0.700 57.411 58.100 0.019 0.000 1.227 198 Y CB 1.042 39.441 38.460 -0.102 0.000 1.370 198 Y HN 0.793 nan 8.280 nan 0.000 0.528 199 S N -1.926 113.794 115.700 0.032 0.000 3.857 199 S HA -0.142 4.328 4.470 -0.000 0.000 0.140 199 S C -0.538 173.929 174.600 -0.222 0.000 0.889 199 S CA 0.116 58.260 58.200 -0.092 0.000 0.957 199 S CB -1.045 62.030 63.200 -0.209 0.000 0.735 199 S HN 0.807 nan 8.310 nan 0.000 0.714 200 Q N 0.257 119.823 119.800 -0.389 0.000 2.455 200 Q HA -0.137 4.203 4.340 -0.000 0.000 0.343 200 Q C -0.702 174.720 176.000 -0.963 0.000 1.458 200 Q CA 1.164 56.309 55.803 -1.095 0.000 0.923 200 Q CB -1.224 27.024 28.738 -0.817 0.000 1.149 200 Q HN 0.643 nan 8.270 nan 0.000 0.357 201 M N 0.951 120.239 119.600 -0.520 0.000 2.550 201 M HA 0.612 5.092 4.480 -0.000 0.000 0.292 201 M C -0.553 175.763 176.300 0.026 0.000 1.221 201 M CA -0.803 54.423 55.300 -0.124 0.000 0.873 201 M CB 2.191 34.706 32.600 -0.142 0.000 1.727 201 M HN 0.153 nan 8.290 nan 0.000 0.459 202 I N 3.349 123.921 120.570 0.004 0.000 2.355 202 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 202 I C -1.060 175.039 176.117 -0.031 0.000 0.999 202 I CA -0.578 60.578 61.300 -0.239 0.000 1.163 202 I CB 1.204 38.933 38.000 -0.452 0.000 1.316 202 I HN 0.487 nan 8.210 nan 0.000 0.454 203 L N 7.140 128.347 121.223 -0.027 0.000 2.334 203 L HA 0.575 4.914 4.340 -0.000 0.000 0.273 203 L C -0.786 176.155 176.870 0.118 0.000 1.013 203 L CA -0.892 53.915 54.840 -0.055 0.000 0.816 203 L CB 1.484 43.455 42.059 -0.148 0.000 1.278 203 L HN 0.492 nan 8.230 nan 0.000 0.431 204 Y N 0.695 120.987 120.300 -0.013 0.000 2.665 204 Y HA 0.773 5.322 4.550 -0.000 0.000 0.336 204 Y C -2.889 172.834 175.900 -0.296 0.000 1.085 204 Y CA -3.534 54.453 58.100 -0.189 0.000 1.096 204 Y CB 0.105 38.410 38.460 -0.257 0.000 1.301 204 Y HN 0.278 nan 8.280 nan 0.000 0.493 205 P HA 0.104 nan 4.420 nan 0.000 0.270 205 P C -1.440 175.587 177.300 -0.455 0.000 1.223 205 P CA 0.384 63.123 63.100 -0.603 0.000 0.785 205 P CB 0.306 31.225 31.700 -1.302 0.000 0.923 206 Y N -0.552 119.577 120.300 -0.285 0.000 2.496 206 Y HA 0.309 4.859 4.550 -0.000 0.000 0.331 206 Y C 1.589 177.302 175.900 -0.313 0.000 1.140 206 Y CA 0.229 58.118 58.100 -0.351 0.000 1.166 206 Y CB 1.607 39.742 38.460 -0.542 0.000 1.249 206 Y HN 0.244 nan 8.280 nan 0.000 0.479 207 S N -0.277 115.381 115.700 -0.070 0.000 2.524 207 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 207 S C 1.079 175.653 174.600 -0.044 0.000 1.040 207 S CA -0.104 58.044 58.200 -0.086 0.000 0.915 207 S CB -0.030 63.141 63.200 -0.049 0.000 0.831 207 S HN 0.774 nan 8.310 nan 0.000 0.492 208 Y N 1.805 122.109 120.300 0.006 0.000 2.511 208 Y HA 0.576 5.126 4.550 -0.000 0.000 0.279 208 Y C 0.154 175.981 175.900 -0.121 0.000 1.157 208 Y CA -0.407 57.671 58.100 -0.036 0.000 1.300 208 Y CB -0.180 38.300 38.460 0.032 0.000 1.052 208 Y HN 0.089 nan 8.280 nan 0.000 0.529 209 D N -2.250 117.918 120.400 -0.386 0.000 2.623 209 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 209 D C -0.589 175.494 176.300 -0.361 0.000 1.241 209 D CA -0.757 53.025 54.000 -0.364 0.000 0.788 209 D CB 0.482 41.075 40.800 -0.345 0.000 1.413 209 D HN -0.046 nan 8.370 nan 0.000 0.429 210 Y N 0.614 120.852 120.300 -0.104 0.000 2.583 210 Y HA 0.057 4.607 4.550 -0.000 0.000 0.293 210 Y C 1.118 176.975 175.900 -0.071 0.000 1.157 210 Y CA 0.088 58.143 58.100 -0.075 0.000 1.315 210 Y CB 0.101 38.531 38.460 -0.049 0.000 1.021 210 Y HN 0.207 nan 8.280 nan 0.000 0.536 211 K N 1.091 121.493 120.400 0.004 0.000 2.397 211 K HA 0.164 4.484 4.320 -0.000 0.000 0.265 211 K C -0.693 175.948 176.600 0.069 0.000 0.982 211 K CA -0.019 56.260 56.287 -0.014 0.000 0.931 211 K CB 0.638 33.058 32.500 -0.133 0.000 0.943 211 K HN 0.128 nan 8.250 nan 0.000 0.501 212 L N 2.040 123.327 121.223 0.107 0.000 2.331 212 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 212 L C -1.940 175.056 176.870 0.211 0.000 1.022 212 L CA -2.714 52.219 54.840 0.156 0.000 0.812 212 L CB 1.582 43.702 42.059 0.102 0.000 1.257 212 L HN 0.720 nan 8.230 nan 0.000 0.435 213 P HA 0.073 nan 4.420 nan 0.000 0.272 213 P C 0.035 177.400 177.300 0.107 0.000 1.223 213 P CA -0.314 62.821 63.100 0.059 0.000 0.784 213 P CB 0.919 32.309 31.700 -0.517 0.000 0.923 214 E N 1.629 121.939 120.200 0.183 0.000 2.097 214 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 214 E C 0.952 177.595 176.600 0.071 0.000 1.000 214 E CA 1.722 58.192 56.400 0.118 0.000 0.804 214 E CB -0.509 29.258 29.700 0.112 0.000 0.740 214 E HN 0.701 nan 8.360 nan 0.000 0.454 215 N N 0.512 119.250 118.700 0.063 0.000 2.451 215 N HA 0.010 4.750 4.740 -0.000 0.000 0.264 215 N C 0.713 176.192 175.510 -0.051 0.000 1.167 215 N CA 0.142 53.200 53.050 0.013 0.000 0.898 215 N CB -0.132 38.356 38.487 0.002 0.000 1.176 215 N HN 0.050 nan 8.380 nan 0.000 0.507 216 N N 0.865 119.541 118.700 -0.041 0.000 2.166 216 N HA -0.233 4.506 4.740 -0.000 0.000 0.186 216 N C 1.777 177.232 175.510 -0.092 0.000 1.019 216 N CA 1.317 54.322 53.050 -0.075 0.000 0.856 216 N CB -0.161 38.354 38.487 0.047 0.000 0.993 216 N HN 0.338 nan 8.380 nan 0.000 0.426 217 A N 0.625 123.429 122.820 -0.027 0.000 1.902 217 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 217 A C 2.222 179.779 177.584 -0.045 0.000 1.181 217 A CA 1.626 53.656 52.037 -0.012 0.000 0.623 217 A CB -0.864 18.146 19.000 0.017 0.000 0.818 217 A HN 0.567 nan 8.150 nan 0.000 0.443 218 E N -0.116 120.057 120.200 -0.044 0.000 2.072 218 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 218 E C 1.944 178.473 176.600 -0.117 0.000 0.985 218 E CA 1.061 57.438 56.400 -0.039 0.000 0.801 218 E CB -0.200 29.530 29.700 0.051 0.000 0.750 218 E HN 0.634 nan 8.360 nan 0.000 0.452 219 L N 1.179 122.275 121.223 -0.212 0.000 2.093 219 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 219 L C 2.731 179.347 176.870 -0.425 0.000 1.085 219 L CA 1.042 55.666 54.840 -0.360 0.000 0.755 219 L CB -0.679 40.877 42.059 -0.838 0.000 0.904 219 L HN 0.295 nan 8.230 nan 0.000 0.435 220 N N 0.404 118.868 118.700 -0.393 0.000 2.142 220 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 220 N C 1.546 177.031 175.510 -0.041 0.000 1.023 220 N CA 1.249 54.269 53.050 -0.049 0.000 0.852 220 N CB -0.004 38.560 38.487 0.129 0.000 0.998 220 N HN 0.381 nan 8.380 nan 0.000 0.424 221 N N 1.111 119.761 118.700 -0.084 0.000 2.244 221 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 221 N C 1.767 177.160 175.510 -0.195 0.000 1.016 221 N CA 0.417 53.404 53.050 -0.106 0.000 0.866 221 N CB -0.183 38.263 38.487 -0.068 0.000 0.980 221 N HN 0.253 nan 8.380 nan 0.000 0.430 222 L N 1.432 122.516 121.223 -0.231 0.000 2.027 222 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 222 L C 2.209 178.888 176.870 -0.319 0.000 1.074 222 L CA 1.413 56.090 54.840 -0.272 0.000 0.745 222 L CB -0.948 40.933 42.059 -0.296 0.000 0.898 222 L HN 0.047 nan 8.230 nan 0.000 0.433 223 A N -0.482 122.142 122.820 -0.328 0.000 1.933 223 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 223 A C 2.440 179.554 177.584 -0.783 0.000 1.175 223 A CA 1.926 53.678 52.037 -0.475 0.000 0.628 223 A CB -0.643 18.258 19.000 -0.165 0.000 0.814 223 A HN 0.524 nan 8.150 nan 0.000 0.444 224 K N -0.216 119.661 120.400 -0.872 0.000 2.032 224 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 224 K C 2.079 178.356 176.600 -0.537 0.000 1.048 224 K CA 1.486 57.244 56.287 -0.882 0.000 0.927 224 K CB -0.349 31.913 32.500 -0.396 0.000 0.712 224 K HN 0.356 nan 8.250 nan 0.000 0.441 225 A N 0.680 123.215 122.820 -0.476 0.000 1.968 225 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 225 A C 2.261 179.365 177.584 -0.800 0.000 1.169 225 A CA 1.465 53.153 52.037 -0.583 0.000 0.638 225 A CB -0.578 18.068 19.000 -0.590 0.000 0.812 225 A HN 0.493 nan 8.150 nan 0.000 0.446 226 A N 0.109 122.518 122.820 -0.684 0.000 1.898 226 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 226 A C 2.282 179.627 177.584 -0.399 0.000 1.181 226 A CA 2.028 53.759 52.037 -0.511 0.000 0.620 226 A CB -1.138 17.659 19.000 -0.339 0.000 0.819 226 A HN 1.109 nan 8.150 nan 0.000 0.442 227 V N -1.689 117.986 119.914 -0.399 0.000 2.667 227 V HA -0.141 3.978 4.120 -0.000 0.000 0.252 227 V C 2.154 178.120 176.094 -0.214 0.000 1.065 227 V CA 2.303 64.429 62.300 -0.290 0.000 1.083 227 V CB -0.848 30.880 31.823 -0.159 0.000 0.692 227 V HN 0.551 nan 8.190 nan 0.000 0.468 228 K N 0.691 120.946 120.400 -0.242 0.000 2.057 228 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 228 K C 2.267 178.762 176.600 -0.174 0.000 1.049 228 K CA 2.009 58.189 56.287 -0.177 0.000 0.931 228 K CB -0.172 32.212 32.500 -0.192 0.000 0.714 228 K HN 0.557 nan 8.250 nan 0.000 0.440 229 E N 1.098 121.151 120.200 -0.245 0.000 2.077 229 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 229 E C 1.962 178.488 176.600 -0.124 0.000 0.989 229 E CA 1.153 57.448 56.400 -0.174 0.000 0.800 229 E CB -0.270 29.312 29.700 -0.197 0.000 0.746 229 E HN 0.388 nan 8.360 nan 0.000 0.452 230 L N -0.299 120.827 121.223 -0.162 0.000 2.079 230 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 230 L C 2.165 178.984 176.870 -0.085 0.000 1.081 230 L CA 1.685 56.434 54.840 -0.151 0.000 0.752 230 L CB -0.350 41.520 42.059 -0.316 0.000 0.896 230 L HN 0.267 nan 8.230 nan 0.000 0.433 231 A N -0.905 121.872 122.820 -0.073 0.000 2.119 231 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 231 A C 2.237 179.805 177.584 -0.025 0.000 1.153 231 A CA 1.480 53.509 52.037 -0.014 0.000 0.692 231 A CB -0.970 18.029 19.000 -0.002 0.000 0.799 231 A HN 0.636 nan 8.150 nan 0.000 0.458 232 T N -2.051 112.470 114.554 -0.056 0.000 2.962 232 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 232 T C 1.718 176.350 174.700 -0.113 0.000 1.088 232 T CA 1.262 63.322 62.100 -0.067 0.000 1.127 232 T CB -0.356 68.474 68.868 -0.064 0.000 0.883 232 T HN 0.330 nan 8.240 nan 0.000 0.493 233 L N -1.616 119.511 121.223 -0.160 0.000 2.084 233 L HA 0.187 4.527 4.340 -0.000 0.000 0.202 233 L C 1.737 178.264 176.870 -0.572 0.000 1.074 233 L CA 1.157 55.756 54.840 -0.400 0.000 0.757 233 L CB -0.044 41.747 42.059 -0.446 0.000 0.918 233 L HN 0.238 nan 8.230 nan 0.000 0.444 234 Y N -1.502 118.805 120.300 0.012 0.000 2.563 234 Y HA 0.342 4.892 4.550 -0.000 0.000 0.250 234 Y C 1.348 177.262 175.900 0.024 0.000 1.126 234 Y CA 0.165 58.276 58.100 0.018 0.000 1.231 234 Y CB 0.836 39.309 38.460 0.021 0.000 1.288 234 Y HN 0.179 nan 8.280 nan 0.000 0.537 235 G N 0.572 109.443 108.800 0.119 0.000 2.143 235 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.249 235 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.249 235 G C 0.166 175.132 174.900 0.110 0.000 0.981 235 G CA 0.316 45.470 45.100 0.089 0.000 0.665 235 G HN 0.218 nan 8.290 nan 0.000 0.528 236 T N 2.349 116.994 114.554 0.151 0.000 2.853 236 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 236 T C 0.401 175.224 174.700 0.205 0.000 0.978 236 T CA 0.273 62.481 62.100 0.179 0.000 1.152 236 T CB 1.031 70.041 68.868 0.236 0.000 0.914 236 T HN 0.163 nan 8.240 nan 0.000 0.539 237 K N 3.591 124.101 120.400 0.183 0.000 2.253 237 K HA 0.295 4.615 4.320 -0.000 0.000 0.277 237 K C -0.894 175.846 176.600 0.234 0.000 1.053 237 K CA -0.399 55.994 56.287 0.176 0.000 0.892 237 K CB 0.964 33.519 32.500 0.091 0.000 1.102 237 K HN 0.525 nan 8.250 nan 0.000 0.469 238 Y N 0.561 120.880 120.300 0.032 0.000 2.420 238 Y HA 0.187 4.737 4.550 -0.000 0.000 0.334 238 Y C 1.214 177.155 175.900 0.068 0.000 1.094 238 Y CA -0.540 57.580 58.100 0.033 0.000 1.126 238 Y CB 1.516 39.983 38.460 0.011 0.000 1.217 238 Y HN 0.553 nan 8.280 nan 0.000 0.462 239 T N 0.067 114.693 114.554 0.120 0.000 2.923 239 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 239 T C -1.223 173.572 174.700 0.158 0.000 0.995 239 T CA -0.565 61.577 62.100 0.069 0.000 0.985 239 T CB 1.611 70.431 68.868 -0.079 0.000 1.114 239 T HN 0.569 nan 8.240 nan 0.000 0.548 240 Y N -2.689 117.593 120.300 -0.029 0.000 2.641 240 Y HA 0.773 5.323 4.550 -0.000 0.000 0.333 240 Y C -0.317 175.554 175.900 -0.050 0.000 1.174 240 Y CA -0.764 57.318 58.100 -0.031 0.000 1.057 240 Y CB 0.980 39.451 38.460 0.018 0.000 1.322 240 Y HN 1.268 nan 8.280 nan 0.000 0.457 241 G N 0.184 108.973 108.800 -0.019 0.000 2.356 241 G HA2 0.378 4.338 3.960 -0.000 0.000 0.288 241 G HA3 0.378 4.338 3.960 -0.000 0.000 0.288 241 G C -3.590 170.745 174.900 -0.943 0.000 1.302 241 G CA -1.185 43.724 45.100 -0.319 0.000 0.887 241 G HN 0.497 nan 8.290 nan 0.000 0.521 242 P HA 0.230 nan 4.420 nan 0.000 0.268 242 P C 1.234 178.277 177.300 -0.427 0.000 1.204 242 P CA 0.750 63.408 63.100 -0.736 0.000 0.768 242 P CB 0.926 32.433 31.700 -0.322 0.000 0.842 243 G N 2.985 111.565 108.800 -0.368 0.000 2.446 243 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 243 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 243 G C 1.519 176.285 174.900 -0.224 0.000 1.168 243 G CA 0.960 45.892 45.100 -0.280 0.000 0.771 243 G HN 0.547 nan 8.290 nan 0.000 0.551 244 A N 0.513 123.226 122.820 -0.179 0.000 1.902 244 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 244 A C 2.616 180.213 177.584 0.022 0.000 1.181 244 A CA 2.881 54.829 52.037 -0.150 0.000 0.623 244 A CB -0.898 17.901 19.000 -0.335 0.000 0.818 244 A HN 0.578 nan 8.150 nan 0.000 0.443 245 T N -4.800 109.786 114.554 0.053 0.000 3.051 245 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 245 T C 1.610 176.288 174.700 -0.038 0.000 1.085 245 T CA 1.434 63.581 62.100 0.078 0.000 1.109 245 T CB -0.288 68.611 68.868 0.052 0.000 0.921 245 T HN 0.257 nan 8.240 nan 0.000 0.488 246 T N 1.017 115.500 114.554 -0.118 0.000 3.014 246 T HA 0.295 4.645 4.350 -0.000 0.000 0.263 246 T C 1.395 176.003 174.700 -0.154 0.000 1.078 246 T CA 0.823 62.830 62.100 -0.155 0.000 1.135 246 T CB -0.014 68.725 68.868 -0.214 0.000 0.895 246 T HN 0.362 nan 8.240 nan 0.000 0.480 247 I N -0.972 119.484 120.570 -0.190 0.000 3.620 247 I HA 0.331 4.501 4.170 -0.000 0.000 0.255 247 I C -1.457 174.595 176.117 -0.107 0.000 1.124 247 I CA -0.033 61.127 61.300 -0.233 0.000 1.526 247 I CB 1.018 38.733 38.000 -0.474 0.000 1.681 247 I HN 0.251 nan 8.210 nan 0.000 0.420 248 Y N -1.668 118.597 120.300 -0.058 0.000 2.732 248 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 248 Y C -3.117 172.741 175.900 -0.070 0.000 1.203 248 Y CA -2.921 55.154 58.100 -0.041 0.000 1.092 248 Y CB -0.667 37.771 38.460 -0.037 0.000 1.345 248 Y HN -0.136 nan 8.280 nan 0.000 0.458 249 P HA 0.485 nan 4.420 nan 0.000 0.268 249 P C -0.903 176.484 177.300 0.145 0.000 1.204 249 P CA 0.403 63.506 63.100 0.006 0.000 0.768 249 P CB 0.859 32.497 31.700 -0.104 0.000 0.842 250 A N 2.416 125.285 122.820 0.081 0.000 2.741 250 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 250 A C -0.191 177.464 177.584 0.119 0.000 1.153 250 A CA -0.446 51.669 52.037 0.130 0.000 0.816 250 A CB 0.295 19.401 19.000 0.176 0.000 1.396 250 A HN 0.522 nan 8.150 nan 0.000 0.407 251 A N 0.647 123.528 122.820 0.103 0.000 2.366 251 A HA 0.665 4.985 4.320 -0.000 0.000 0.249 251 A C 1.497 179.166 177.584 0.143 0.000 1.084 251 A CA 0.613 52.735 52.037 0.142 0.000 0.794 251 A CB -0.003 19.026 19.000 0.049 0.000 1.034 251 A HN 2.694 nan 8.150 nan 0.000 0.491 252 G N -0.115 108.807 108.800 0.204 0.000 2.137 252 G HA2 0.076 4.036 3.960 -0.000 0.000 0.237 252 G HA3 0.076 4.036 3.960 -0.000 0.000 0.237 252 G C 0.689 175.814 174.900 0.375 0.000 1.002 252 G CA 0.527 45.816 45.100 0.314 0.000 0.702 252 G HN 1.834 nan 8.290 nan 0.000 0.515 253 G N -0.237 108.736 108.800 0.289 0.000 2.444 253 G HA2 0.601 4.561 3.960 -0.000 0.000 0.268 253 G HA3 0.601 4.561 3.960 -0.000 0.000 0.268 253 G C 1.181 176.116 174.900 0.058 0.000 1.203 253 G CA 0.842 46.054 45.100 0.187 0.000 0.835 253 G HN 1.216 nan 8.290 nan 0.000 0.543 254 S N 0.487 116.022 115.700 -0.276 0.000 2.428 254 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 254 S C 1.697 176.159 174.600 -0.231 0.000 1.014 254 S CA 1.540 59.323 58.200 -0.696 0.000 0.957 254 S CB -0.141 62.503 63.200 -0.927 0.000 0.784 254 S HN 0.688 nan 8.310 nan 0.000 0.499 255 D N 1.922 122.334 120.400 0.019 0.000 2.117 255 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 255 D C 1.185 177.539 176.300 0.090 0.000 0.982 255 D CA 1.246 55.338 54.000 0.154 0.000 0.828 255 D CB -0.862 40.049 40.800 0.185 0.000 0.967 255 D HN 0.249 nan 8.370 nan 0.000 0.464 256 D N -0.118 120.362 120.400 0.134 0.000 2.117 256 D HA -0.110 4.529 4.640 -0.000 0.000 0.197 256 D C 1.683 178.173 176.300 0.316 0.000 0.987 256 D CA 0.731 54.881 54.000 0.250 0.000 0.829 256 D CB -0.669 40.427 40.800 0.493 0.000 0.961 256 D HN 0.401 nan 8.370 nan 0.000 0.460 257 W N 1.947 123.302 121.300 0.092 0.000 2.358 257 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 257 W C 2.316 178.824 176.519 -0.018 0.000 1.208 257 W CA 2.266 59.652 57.345 0.068 0.000 1.274 257 W CB -0.347 29.159 29.460 0.077 0.000 1.138 257 W HN -0.050 nan 8.180 nan 0.000 0.515 258 A N -0.610 122.099 122.820 -0.186 0.000 1.933 258 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 258 A C 1.881 179.265 177.584 -0.333 0.000 1.175 258 A CA 1.722 53.470 52.037 -0.483 0.000 0.628 258 A CB -1.586 17.107 19.000 -0.512 0.000 0.814 258 A HN 0.596 nan 8.150 nan 0.000 0.444 259 Y N 0.925 121.081 120.300 -0.240 0.000 2.181 259 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 259 Y C 1.319 177.110 175.900 -0.181 0.000 1.146 259 Y CA 2.002 59.980 58.100 -0.204 0.000 1.164 259 Y CB -0.033 38.290 38.460 -0.227 0.000 0.982 259 Y HN 0.314 nan 8.280 nan 0.000 0.515 260 D N -0.351 120.012 120.400 -0.062 0.000 2.363 260 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 260 D C 1.373 177.498 176.300 -0.292 0.000 1.020 260 D CA 0.558 54.509 54.000 -0.082 0.000 0.892 260 D CB -0.020 40.851 40.800 0.117 0.000 0.900 260 D HN 0.484 nan 8.370 nan 0.000 0.531 261 Q N -0.677 118.837 119.800 -0.476 0.000 2.360 261 Q HA 0.174 4.514 4.340 -0.000 0.000 0.202 261 Q C 1.240 177.028 176.000 -0.353 0.000 0.915 261 Q CA 0.395 55.908 55.803 -0.483 0.000 0.943 261 Q CB 1.059 29.363 28.738 -0.723 0.000 1.064 261 Q HN 0.335 nan 8.270 nan 0.000 0.511 262 G N 1.139 109.708 108.800 -0.385 0.000 2.179 262 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 262 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 262 G C 0.189 174.880 174.900 -0.349 0.000 0.990 262 G CA -0.351 44.537 45.100 -0.354 0.000 0.646 262 G HN 0.320 nan 8.290 nan 0.000 0.517 263 I N 1.555 121.920 120.570 -0.341 0.000 2.329 263 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 263 I C 1.582 177.526 176.117 -0.288 0.000 1.109 263 I CA -0.112 61.061 61.300 -0.211 0.000 1.297 263 I CB 0.853 38.800 38.000 -0.089 0.000 1.433 263 I HN 0.068 nan 8.210 nan 0.000 0.509 264 K N 4.511 124.688 120.400 -0.373 0.000 2.288 264 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 264 K C -0.479 175.823 176.600 -0.496 0.000 1.048 264 K CA 1.057 57.013 56.287 -0.551 0.000 0.956 264 K CB 0.049 32.108 32.500 -0.735 0.000 0.746 264 K HN 0.407 nan 8.250 nan 0.000 0.461 265 Y N 0.159 120.497 120.300 0.063 0.000 2.478 265 Y HA 0.313 4.863 4.550 -0.000 0.000 0.329 265 Y C -0.361 175.540 175.900 0.002 0.000 0.967 265 Y CA -0.945 57.169 58.100 0.024 0.000 1.255 265 Y CB 1.657 40.239 38.460 0.202 0.000 1.103 265 Y HN -0.261 nan 8.280 nan 0.000 0.497 266 S N 4.522 120.115 115.700 -0.179 0.000 2.672 266 S HA 0.798 5.268 4.470 -0.000 0.000 0.291 266 S C -1.507 172.911 174.600 -0.303 0.000 1.145 266 S CA -0.417 57.781 58.200 -0.002 0.000 1.013 266 S CB 0.165 63.447 63.200 0.136 0.000 1.017 266 S HN 0.350 nan 8.310 nan 0.000 0.487 267 F N 1.763 121.869 119.950 0.261 0.000 2.578 267 F HA 0.462 4.989 4.527 -0.000 0.000 0.311 267 F C 0.425 176.333 175.800 0.179 0.000 1.094 267 F CA -0.601 57.518 58.000 0.198 0.000 0.923 267 F CB 2.443 41.585 39.000 0.238 0.000 1.230 267 F HN 0.291 nan 8.300 nan 0.000 0.450 268 T N 3.363 118.085 114.554 0.280 0.000 2.767 268 T HA 0.493 4.842 4.350 -0.000 0.000 0.284 268 T C -0.887 173.917 174.700 0.173 0.000 0.973 268 T CA -0.295 61.919 62.100 0.189 0.000 0.996 268 T CB 0.227 69.088 68.868 -0.011 0.000 0.927 268 T HN 0.146 nan 8.240 nan 0.000 0.456 269 F N 2.575 122.588 119.950 0.106 0.000 2.408 269 F HA 0.362 4.889 4.527 -0.000 0.000 0.344 269 F C 0.907 176.783 175.800 0.126 0.000 1.112 269 F CA -0.940 57.127 58.000 0.112 0.000 1.096 269 F CB 1.180 40.213 39.000 0.054 0.000 1.129 269 F HN 0.346 nan 8.300 nan 0.000 0.486 270 E N 5.318 125.643 120.200 0.209 0.000 2.092 270 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 270 E C -0.149 176.534 176.600 0.139 0.000 0.919 270 E CA -0.258 56.228 56.400 0.143 0.000 0.760 270 E CB 1.633 31.319 29.700 -0.023 0.000 1.106 270 E HN 0.536 nan 8.360 nan 0.000 0.408 271 L N 1.520 122.875 121.223 0.220 0.000 2.682 271 L HA 0.394 4.734 4.340 -0.000 0.000 0.209 271 L C 1.287 178.241 176.870 0.140 0.000 1.195 271 L CA -0.833 54.146 54.840 0.232 0.000 0.869 271 L CB 0.183 42.376 42.059 0.223 0.000 1.599 271 L HN 0.258 nan 8.230 nan 0.000 0.518 272 R N 0.344 120.938 120.500 0.156 0.000 2.784 272 R HA 0.003 4.342 4.340 -0.000 0.000 0.266 272 R C -0.624 175.761 176.300 0.141 0.000 1.044 272 R CA -0.221 55.946 56.100 0.112 0.000 1.151 272 R CB 0.222 30.586 30.300 0.106 0.000 1.037 272 R HN 0.625 nan 8.270 nan 0.000 0.478 273 D N 0.552 120.990 120.400 0.064 0.000 2.424 273 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 273 D C 0.079 176.401 176.300 0.038 0.000 1.246 273 D CA -0.236 53.776 54.000 0.020 0.000 1.129 273 D CB 0.248 41.044 40.800 -0.007 0.000 1.199 273 D HN 0.270 nan 8.370 nan 0.000 0.584 274 K N -1.453 118.933 120.400 -0.023 0.000 2.414 274 K HA 0.450 4.770 4.320 -0.000 0.000 0.204 274 K C 0.344 176.933 176.600 -0.018 0.000 1.026 274 K CA 0.231 56.537 56.287 0.031 0.000 1.108 274 K CB 1.420 33.911 32.500 -0.015 0.000 0.855 274 K HN 0.623 nan 8.250 nan 0.000 0.517 275 G N 1.448 110.076 108.800 -0.287 0.000 2.367 275 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.181 275 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.181 275 G C 0.847 175.507 174.900 -0.400 0.000 1.000 275 G CA -0.000 44.844 45.100 -0.427 0.000 0.693 275 G HN 0.214 nan 8.290 nan 0.000 0.480 276 R N -0.400 119.891 120.500 -0.349 0.000 2.070 276 R HA 0.014 4.354 4.340 -0.000 0.000 0.233 276 R C 1.940 177.890 176.300 -0.583 0.000 1.137 276 R CA 2.143 57.973 56.100 -0.450 0.000 0.945 276 R CB -0.211 29.790 30.300 -0.498 0.000 0.845 276 R HN 0.519 nan 8.270 nan 0.000 0.430 277 Y N -0.993 119.156 120.300 -0.252 0.000 2.498 277 Y HA 0.252 4.802 4.550 -0.000 0.000 0.259 277 Y C 1.542 177.218 175.900 -0.373 0.000 1.086 277 Y CA 0.062 58.021 58.100 -0.236 0.000 1.287 277 Y CB 0.784 39.154 38.460 -0.149 0.000 1.146 277 Y HN 0.445 nan 8.280 nan 0.000 0.523 278 G N 1.272 109.737 108.800 -0.559 0.000 2.591 278 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.298 278 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.298 278 G C 0.583 175.129 174.900 -0.590 0.000 1.195 278 G CA 0.761 45.144 45.100 -1.195 0.000 0.989 278 G HN 0.211 nan 8.290 nan 0.000 0.551 279 F N 0.692 120.595 119.950 -0.079 0.000 2.407 279 F HA 0.245 4.772 4.527 -0.000 0.000 0.299 279 F C 2.058 177.781 175.800 -0.128 0.000 1.097 279 F CA 0.692 58.702 58.000 0.016 0.000 1.422 279 F CB 0.016 39.027 39.000 0.017 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 I N 1.968 122.531 120.570 -0.012 0.000 2.781 280 I HA 0.112 4.282 4.170 -0.000 0.000 0.303 280 I C -0.093 176.000 176.117 -0.039 0.000 1.161 280 I CA -0.650 60.587 61.300 -0.105 0.000 1.341 280 I CB -1.225 36.713 38.000 -0.103 0.000 1.585 280 I HN -0.079 nan 8.210 nan 0.000 0.567 281 L N 6.679 127.916 121.223 0.024 0.000 2.462 281 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 281 L C -1.812 175.098 176.870 0.065 0.000 1.166 281 L CA -0.887 53.986 54.840 0.056 0.000 0.880 281 L CB 0.103 42.264 42.059 0.171 0.000 1.142 281 L HN 0.146 nan 8.230 nan 0.000 0.473 282 P HA 0.013 nan 4.420 nan 0.000 0.269 282 P C -0.032 177.257 177.300 -0.018 0.000 1.209 282 P CA -0.038 62.972 63.100 -0.149 0.000 0.776 282 P CB 0.558 32.026 31.700 -0.386 0.000 0.876 283 E N 0.921 121.110 120.200 -0.019 0.000 2.204 283 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 283 E C 1.720 178.237 176.600 -0.139 0.000 0.990 283 E CA 1.576 57.870 56.400 -0.175 0.000 0.821 283 E CB -0.193 29.411 29.700 -0.160 0.000 0.750 283 E HN 0.546 nan 8.360 nan 0.000 0.477 284 S N 0.350 115.989 115.700 -0.101 0.000 2.547 284 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 284 S C 1.622 176.161 174.600 -0.101 0.000 0.980 284 S CA 0.615 58.762 58.200 -0.088 0.000 0.941 284 S CB 0.046 63.200 63.200 -0.076 0.000 0.763 284 S HN 0.236 nan 8.310 nan 0.000 0.532 285 Q N -0.156 119.581 119.800 -0.105 0.000 2.282 285 Q HA 0.366 4.706 4.340 -0.000 0.000 0.206 285 Q C 1.505 177.438 176.000 -0.112 0.000 0.878 285 Q CA -0.099 55.639 55.803 -0.109 0.000 0.944 285 Q CB -0.045 28.651 28.738 -0.071 0.000 1.100 285 Q HN 0.589 nan 8.270 nan 0.000 0.509 286 I N 0.875 121.376 120.570 -0.115 0.000 2.142 286 I HA -0.353 3.817 4.170 -0.000 0.000 0.240 286 I C 2.629 178.594 176.117 -0.253 0.000 1.078 286 I CA 1.504 62.730 61.300 -0.124 0.000 1.343 286 I CB -0.186 37.719 38.000 -0.158 0.000 1.046 286 I HN 0.305 nan 8.210 nan 0.000 0.405 287 Q N 1.041 120.689 119.800 -0.253 0.000 2.030 287 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 287 Q C 2.312 178.058 176.000 -0.424 0.000 0.986 287 Q CA 2.278 57.826 55.803 -0.424 0.000 0.843 287 Q CB -0.163 28.539 28.738 -0.059 0.000 0.904 287 Q HN 0.539 nan 8.270 nan 0.000 0.420 288 A N -0.111 122.532 122.820 -0.295 0.000 1.933 288 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 288 A C 2.229 179.690 177.584 -0.206 0.000 1.175 288 A CA 1.874 53.693 52.037 -0.363 0.000 0.628 288 A CB -0.968 17.503 19.000 -0.881 0.000 0.814 288 A HN 0.522 nan 8.150 nan 0.000 0.444 289 T N -0.698 113.739 114.554 -0.195 0.000 2.708 289 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 289 T C 1.919 176.554 174.700 -0.108 0.000 1.037 289 T CA 1.701 63.752 62.100 -0.081 0.000 1.146 289 T CB -0.661 68.197 68.868 -0.018 0.000 0.865 289 T HN 0.580 nan 8.240 nan 0.000 0.435 290 C N 1.289 120.423 119.300 -0.278 0.000 2.440 290 C HA -0.003 4.456 4.460 -0.000 0.000 0.278 290 C C 2.765 177.591 174.990 -0.273 0.000 1.295 290 C CA 0.293 59.115 59.018 -0.328 0.000 1.738 290 C CB -0.995 26.121 27.740 -1.040 0.000 1.987 290 C HN 0.629 nan 8.230 nan 0.000 0.492 291 E N 1.040 121.057 120.200 -0.305 0.000 2.051 291 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 291 E C 2.227 178.900 176.600 0.121 0.000 0.991 291 E CA 1.610 58.042 56.400 0.053 0.000 0.799 291 E CB -0.264 29.542 29.700 0.176 0.000 0.748 291 E HN 0.801 nan 8.360 nan 0.000 0.449 292 E N 0.391 120.662 120.200 0.118 0.000 2.107 292 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 292 E C 1.846 178.446 176.600 -0.001 0.000 0.982 292 E CA 1.404 57.855 56.400 0.085 0.000 0.809 292 E CB -0.275 29.515 29.700 0.149 0.000 0.756 292 E HN 0.012 nan 8.360 nan 0.000 0.459 293 T N 1.262 115.788 114.554 -0.048 0.000 2.788 293 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 293 T C 1.829 176.504 174.700 -0.043 0.000 1.044 293 T CA 1.374 63.357 62.100 -0.195 0.000 1.139 293 T CB -0.106 68.414 68.868 -0.580 0.000 0.867 293 T HN 0.121 nan 8.240 nan 0.000 0.454 294 M N 0.925 120.661 119.600 0.226 0.000 2.144 294 M HA -0.038 4.442 4.480 -0.000 0.000 0.260 294 M C 2.224 178.660 176.300 0.227 0.000 1.067 294 M CA 1.397 56.919 55.300 0.370 0.000 1.095 294 M CB -1.281 31.560 32.600 0.401 0.000 1.365 294 M HN 0.300 nan 8.290 nan 0.000 0.406 295 L N -0.884 120.421 121.223 0.138 0.000 2.083 295 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 295 L C 2.658 179.592 176.870 0.107 0.000 1.083 295 L CA 1.166 56.070 54.840 0.108 0.000 0.752 295 L CB -0.977 41.109 42.059 0.045 0.000 0.899 295 L HN 0.263 nan 8.230 nan 0.000 0.433 296 A N 0.216 123.065 122.820 0.049 0.000 1.897 296 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 296 A C 2.167 179.831 177.584 0.133 0.000 1.181 296 A CA 1.056 53.128 52.037 0.059 0.000 0.620 296 A CB -0.361 18.670 19.000 0.051 0.000 0.821 296 A HN 0.236 nan 8.150 nan 0.000 0.443 297 I N 0.120 120.734 120.570 0.073 0.000 2.226 297 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 297 I C 2.171 178.407 176.117 0.199 0.000 1.100 297 I CA 1.600 62.944 61.300 0.073 0.000 1.374 297 I CB -1.149 36.901 38.000 0.084 0.000 1.057 297 I HN 0.371 nan 8.210 nan 0.000 0.413 298 K N -0.349 120.214 120.400 0.272 0.000 2.148 298 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 298 K C 2.207 178.972 176.600 0.276 0.000 1.050 298 K CA 1.146 57.648 56.287 0.358 0.000 0.942 298 K CB -0.299 32.443 32.500 0.403 0.000 0.724 298 K HN 0.224 nan 8.250 nan 0.000 0.446 299 Y N 1.297 121.666 120.300 0.115 0.000 2.200 299 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 299 Y C 2.004 177.937 175.900 0.055 0.000 1.137 299 Y CA 1.114 59.255 58.100 0.068 0.000 1.163 299 Y CB -0.064 38.394 38.460 -0.003 0.000 0.988 299 Y HN -0.253 nan 8.280 nan 0.000 0.518 300 V N -0.565 119.464 119.914 0.193 0.000 2.343 300 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 300 V C 2.228 178.342 176.094 0.034 0.000 1.051 300 V CA 2.394 64.754 62.300 0.101 0.000 1.036 300 V CB -1.067 30.812 31.823 0.093 0.000 0.654 300 V HN 0.470 nan 8.190 nan 0.000 0.451 301 T N 0.213 114.760 114.554 -0.011 0.000 2.746 301 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 301 T C 1.841 176.333 174.700 -0.347 0.000 1.039 301 T CA 1.966 63.941 62.100 -0.208 0.000 1.142 301 T CB -0.463 68.190 68.868 -0.359 0.000 0.866 301 T HN 0.553 nan 8.240 nan 0.000 0.444 302 N N 0.165 118.732 118.700 -0.222 0.000 2.166 302 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 302 N C 1.623 177.116 175.510 -0.028 0.000 1.019 302 N CA 1.179 54.236 53.050 0.012 0.000 0.856 302 N CB -0.360 38.226 38.487 0.165 0.000 0.993 302 N HN 0.481 nan 8.380 nan 0.000 0.426 303 Y N 0.310 120.492 120.300 -0.197 0.000 2.133 303 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 303 Y C 2.136 177.985 175.900 -0.086 0.000 1.134 303 Y CA 1.483 59.500 58.100 -0.139 0.000 1.133 303 Y CB -0.515 37.807 38.460 -0.231 0.000 0.987 303 Y HN -0.058 nan 8.280 nan 0.000 0.502 304 V N 0.299 120.139 119.914 -0.123 0.000 2.392 304 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 304 V C 2.368 178.383 176.094 -0.132 0.000 1.059 304 V CA 1.730 63.899 62.300 -0.218 0.000 1.051 304 V CB -0.940 30.809 31.823 -0.123 0.000 0.658 304 V HN 0.472 nan 8.190 nan 0.000 0.455 305 L N 1.353 122.501 121.223 -0.125 0.000 2.127 305 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 305 L C 2.017 178.833 176.870 -0.091 0.000 1.089 305 L CA 2.308 57.098 54.840 -0.082 0.000 0.757 305 L CB -0.928 41.117 42.059 -0.023 0.000 0.899 305 L HN 0.299 nan 8.230 nan 0.000 0.434 306 G N -3.012 105.694 108.800 -0.158 0.000 3.189 306 G HA2 0.023 3.983 3.960 -0.000 0.000 0.225 306 G HA3 0.023 3.983 3.960 -0.000 0.000 0.225 306 G C 0.472 175.053 174.900 -0.532 0.000 1.159 306 G CA -0.121 44.807 45.100 -0.287 0.000 0.763 306 G HN 0.566 nan 8.290 nan 0.000 0.549 307 H N 0.155 119.079 119.070 -0.244 0.000 2.790 307 H HA 0.279 4.834 4.556 -0.000 0.000 0.232 307 H C 0.317 175.660 175.328 0.026 0.000 1.313 307 H CA -0.385 55.575 56.048 -0.146 0.000 1.011 307 H CB 0.432 30.031 29.762 -0.272 0.000 2.105 307 H HN 0.138 nan 8.280 nan 0.000 0.580 308 L N 0.000 121.259 121.223 0.060 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.889 54.840 0.082 0.000 0.813 308 L CB 0.000 42.076 42.059 0.028 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502