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 1fxo_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKRKGIILAG GSGTRLHPAT LAISKQLLPV YDKPMIYYPL STLMLAGIRE DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SNWGLDLQYA VQPSPDGLAQ AFLIGESFIG DATA SEQUENCE NDLSALVLGD NLYYGHDFHE LLGSASQRQT GASVFAYHVL DPERYGVVEF DATA SEQUENCE DQGGKAISLE EKPLEPKSNY AVTGLYFYDQ QVVDIARDLK PSPRGELEIT DATA SEQUENCE DVNRAYLERG QLSVEIMGRG YAWLDTGTHD SLLEAGQFIA TLENRQGLKV DATA SEQUENCE ACPEEIAYRQ KWIDAAQLEK LAAPLAKNGY GQYLKRLLTE TVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 2.275 122.690 120.400 0.025 0.000 2.491 2 K HA 0.190 4.510 4.320 -0.001 0.000 0.279 2 K C -0.759 175.860 176.600 0.032 0.000 1.026 2 K CA 0.688 56.985 56.287 0.017 0.000 1.070 2 K CB 0.388 32.882 32.500 -0.011 0.000 0.887 2 K HN 0.533 nan 8.250 nan 0.000 0.481 3 R N 3.685 124.213 120.500 0.048 0.000 2.575 3 R HA 0.279 4.619 4.340 -0.001 0.000 0.293 3 R C -0.913 175.421 176.300 0.058 0.000 0.983 3 R CA -0.791 55.355 56.100 0.077 0.000 0.887 3 R CB 1.067 31.453 30.300 0.143 0.000 1.184 3 R HN 0.597 nan 8.270 nan 0.000 0.445 4 K N 1.604 122.033 120.400 0.048 0.000 2.143 4 K HA 0.377 4.696 4.320 -0.001 0.000 0.272 4 K C -0.074 176.633 176.600 0.179 0.000 1.001 4 K CA -0.614 55.708 56.287 0.058 0.000 0.915 4 K CB 1.916 34.345 32.500 -0.119 0.000 1.047 4 K HN 0.727 nan 8.250 nan 0.000 0.458 5 G N 2.050 110.984 108.800 0.222 0.000 2.432 5 G HA2 0.675 4.635 3.960 -0.001 0.000 0.331 5 G HA3 0.675 4.635 3.960 -0.001 0.000 0.331 5 G C -0.684 174.277 174.900 0.103 0.000 1.170 5 G CA -0.702 44.480 45.100 0.138 0.000 0.943 5 G HN 0.480 nan 8.290 nan 0.000 0.483 6 I N 0.929 121.495 120.570 -0.007 0.000 2.533 6 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 6 I C -0.685 175.372 176.117 -0.100 0.000 1.056 6 I CA -0.649 60.569 61.300 -0.135 0.000 1.057 6 I CB 2.494 40.361 38.000 -0.221 0.000 1.240 6 I HN 0.199 nan 8.210 nan 0.000 0.423 7 I N 6.441 126.929 120.570 -0.137 0.000 2.330 7 I HA 0.249 4.419 4.170 -0.001 0.000 0.289 7 I C -0.674 175.366 176.117 -0.129 0.000 1.001 7 I CA -0.719 60.526 61.300 -0.092 0.000 1.193 7 I CB 1.633 39.579 38.000 -0.091 0.000 1.345 7 I HN 0.301 nan 8.210 nan 0.000 0.461 8 L N 7.396 128.579 121.223 -0.067 0.000 2.268 8 L HA 0.526 4.866 4.340 -0.001 0.000 0.289 8 L C 0.455 177.301 176.870 -0.041 0.000 1.064 8 L CA 0.269 55.070 54.840 -0.066 0.000 0.824 8 L CB 0.890 42.933 42.059 -0.028 0.000 1.202 8 L HN 0.703 nan 8.230 nan 0.000 0.433 9 A N 4.000 126.761 122.820 -0.098 0.000 2.795 9 A HA 0.717 5.037 4.320 -0.001 0.000 0.282 9 A C 0.468 178.060 177.584 0.012 0.000 0.964 9 A CA 0.165 52.148 52.037 -0.091 0.000 1.045 9 A CB -0.272 18.498 19.000 -0.384 0.000 1.174 9 A HN 0.774 nan 8.150 nan 0.000 0.493 10 G N -0.421 108.402 108.800 0.038 0.000 3.310 10 G HA2 0.723 4.683 3.960 -0.001 0.000 0.176 10 G HA3 0.723 4.683 3.960 -0.001 0.000 0.176 10 G C 0.587 175.530 174.900 0.073 0.000 1.307 10 G CA -0.250 44.894 45.100 0.074 0.000 0.935 10 G HN 1.823 nan 8.290 nan 0.000 0.628 11 G N -1.505 107.326 108.800 0.051 0.000 2.629 11 G HA2 0.336 4.296 3.960 -0.001 0.000 0.686 11 G HA3 0.336 4.296 3.960 -0.001 0.000 0.686 11 G C 0.071 174.986 174.900 0.025 0.000 1.232 11 G CA 0.376 45.497 45.100 0.036 0.000 0.803 11 G HN 1.766 nan 8.290 nan 0.000 0.638 12 S N 0.006 115.706 115.700 0.001 0.000 2.544 12 S HA 0.469 4.939 4.470 -0.001 0.000 0.290 12 S C 1.719 176.278 174.600 -0.067 0.000 1.276 12 S CA 1.122 59.306 58.200 -0.028 0.000 1.075 12 S CB 0.807 63.983 63.200 -0.040 0.000 0.849 12 S HN 2.167 nan 8.310 nan 0.000 0.494 13 G N 3.317 112.053 108.800 -0.106 0.000 2.744 13 G HA2 0.005 3.965 3.960 -0.001 0.000 0.211 13 G HA3 0.005 3.965 3.960 -0.001 0.000 0.211 13 G C 1.219 175.772 174.900 -0.578 0.000 1.146 13 G CA 0.474 45.454 45.100 -0.199 0.000 0.787 13 G HN 0.758 nan 8.290 nan 0.000 0.534 14 T N 0.886 115.098 114.554 -0.571 0.000 2.668 14 T HA -0.326 4.023 4.350 -0.001 0.000 0.265 14 T C 2.302 176.801 174.700 -0.336 0.000 1.041 14 T CA 1.871 63.656 62.100 -0.526 0.000 1.160 14 T CB -0.198 68.555 68.868 -0.192 0.000 0.857 14 T HN 0.474 nan 8.240 nan 0.000 0.455 15 R N 0.664 121.031 120.500 -0.222 0.000 2.105 15 R HA -0.022 4.318 4.340 -0.001 0.000 0.239 15 R C 1.949 178.168 176.300 -0.135 0.000 1.135 15 R CA 1.374 57.385 56.100 -0.148 0.000 0.967 15 R CB -0.327 29.889 30.300 -0.141 0.000 0.861 15 R HN 0.403 nan 8.270 nan 0.000 0.442 16 L N 0.343 121.483 121.223 -0.139 0.000 2.628 16 L HA 0.156 4.496 4.340 -0.001 0.000 0.229 16 L C 0.216 177.225 176.870 0.232 0.000 1.137 16 L CA -0.341 54.494 54.840 -0.009 0.000 0.909 16 L CB -0.106 41.949 42.059 -0.007 0.000 1.137 16 L HN 0.269 nan 8.230 nan 0.000 0.470 17 H N 1.295 120.412 119.070 0.079 0.000 2.707 17 H HA 0.054 4.610 4.556 -0.001 0.000 0.359 17 H C -1.180 174.200 175.328 0.088 0.000 1.113 17 H CA -1.533 54.556 56.048 0.069 0.000 1.422 17 H CB 1.078 30.863 29.762 0.039 0.000 1.443 17 H HN -0.026 nan 8.280 nan 0.000 0.591 18 P HA 0.039 nan 4.420 nan 0.000 0.251 18 P C 1.069 178.410 177.300 0.067 0.000 1.223 18 P CA 0.445 63.592 63.100 0.079 0.000 0.796 18 P CB 0.257 31.966 31.700 0.016 0.000 1.068 19 A N 1.374 124.261 122.820 0.111 0.000 1.917 19 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 19 A C 2.076 179.719 177.584 0.097 0.000 1.182 19 A CA 2.595 54.678 52.037 0.075 0.000 0.633 19 A CB -1.768 17.292 19.000 0.100 0.000 0.819 19 A HN 0.392 nan 8.150 nan 0.000 0.448 20 T N -2.469 112.195 114.554 0.184 0.000 3.144 20 T HA 0.356 4.706 4.350 -0.001 0.000 0.249 20 T C 1.441 176.216 174.700 0.126 0.000 1.089 20 T CA 0.262 62.466 62.100 0.174 0.000 0.989 20 T CB -0.197 68.802 68.868 0.219 0.000 0.992 20 T HN 0.267 nan 8.240 nan 0.000 0.540 21 L N 0.393 121.604 121.223 -0.020 0.000 2.079 21 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 21 L C 3.009 179.813 176.870 -0.110 0.000 1.081 21 L CA 1.652 56.341 54.840 -0.251 0.000 0.752 21 L CB -0.466 41.430 42.059 -0.271 0.000 0.896 21 L HN 0.482 nan 8.230 nan 0.000 0.433 22 A N -0.838 121.950 122.820 -0.053 0.000 1.911 22 A HA 0.208 4.528 4.320 -0.001 0.000 0.212 22 A C 1.084 178.653 177.584 -0.025 0.000 1.189 22 A CA 0.431 52.444 52.037 -0.041 0.000 0.639 22 A CB 0.066 19.043 19.000 -0.039 0.000 0.839 22 A HN 0.233 nan 8.150 nan 0.000 0.449 23 I N -0.318 120.250 120.570 -0.003 0.000 2.474 23 I HA 0.252 4.422 4.170 -0.001 0.000 0.294 23 I C 0.312 176.446 176.117 0.028 0.000 1.005 23 I CA -0.646 60.649 61.300 -0.008 0.000 1.113 23 I CB 2.068 40.060 38.000 -0.013 0.000 1.289 23 I HN 0.110 nan 8.210 nan 0.000 0.436 24 S N 4.646 120.350 115.700 0.008 0.000 2.552 24 S HA -0.039 4.431 4.470 -0.001 0.000 0.289 24 S C 1.363 176.017 174.600 0.090 0.000 1.304 24 S CA -0.012 58.230 58.200 0.071 0.000 1.063 24 S CB 0.475 63.723 63.200 0.079 0.000 0.848 24 S HN 0.775 nan 8.310 nan 0.000 0.499 25 K N 3.011 123.479 120.400 0.113 0.000 2.127 25 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 25 K C 1.344 178.026 176.600 0.136 0.000 1.047 25 K CA 2.054 58.404 56.287 0.105 0.000 0.927 25 K CB -0.165 32.386 32.500 0.085 0.000 0.716 25 K HN 0.735 nan 8.250 nan 0.000 0.450 26 Q N 0.100 120.031 119.800 0.218 0.000 2.444 26 Q HA 0.103 4.443 4.340 -0.001 0.000 0.206 26 Q C 1.173 177.364 176.000 0.318 0.000 0.948 26 Q CA 0.357 56.340 55.803 0.301 0.000 0.946 26 Q CB 0.360 29.315 28.738 0.361 0.000 1.027 26 Q HN 0.325 nan 8.270 nan 0.000 0.513 27 L N -0.516 120.794 121.223 0.146 0.000 2.664 27 L HA 0.239 4.578 4.340 -0.001 0.000 0.233 27 L C 0.027 176.913 176.870 0.026 0.000 1.113 27 L CA -0.187 54.674 54.840 0.035 0.000 0.896 27 L CB 0.320 42.290 42.059 -0.148 0.000 1.163 27 L HN 0.195 nan 8.230 nan 0.000 0.497 28 L N 1.548 122.802 121.223 0.052 0.000 2.461 28 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 28 L C -2.054 174.842 176.870 0.042 0.000 1.197 28 L CA -1.750 53.112 54.840 0.037 0.000 0.836 28 L CB -0.063 42.026 42.059 0.051 0.000 1.105 28 L HN -0.206 nan 8.230 nan 0.000 0.477 29 P HA 0.078 nan 4.420 nan 0.000 0.276 29 P C -0.733 176.608 177.300 0.067 0.000 1.230 29 P CA -0.205 62.913 63.100 0.031 0.000 0.776 29 P CB 0.898 32.592 31.700 -0.010 0.000 0.888 30 V N 6.032 126.021 119.914 0.125 0.000 2.288 30 V HA 0.114 4.234 4.120 -0.001 0.000 0.266 30 V C 0.714 176.939 176.094 0.220 0.000 1.048 30 V CA 0.163 62.507 62.300 0.073 0.000 0.842 30 V CB -1.017 30.695 31.823 -0.185 0.000 1.064 30 V HN 0.677 nan 8.190 nan 0.000 0.472 31 Y N 4.523 124.843 120.300 0.032 0.000 2.749 31 Y HA -0.432 4.118 4.550 -0.000 0.000 0.477 31 Y C 1.359 177.285 175.900 0.045 0.000 1.115 31 Y CA 2.565 60.689 58.100 0.039 0.000 2.869 31 Y CB -0.944 37.545 38.460 0.048 0.000 1.077 31 Y HN 0.733 nan 8.280 nan 0.000 0.595 32 D N 0.774 121.076 120.400 -0.163 0.000 2.520 32 D HA 0.216 4.855 4.640 -0.001 0.000 0.223 32 D C -0.023 176.188 176.300 -0.148 0.000 1.186 32 D CA 0.557 54.353 54.000 -0.341 0.000 0.821 32 D CB 0.217 40.701 40.800 -0.527 0.000 1.072 32 D HN 0.707 nan 8.370 nan 0.000 0.518 33 K N -0.599 119.770 120.400 -0.051 0.000 2.556 33 K HA 0.571 4.891 4.320 -0.001 0.000 0.274 33 K C -3.449 173.059 176.600 -0.154 0.000 0.966 33 K CA -1.916 54.241 56.287 -0.217 0.000 0.865 33 K CB 1.801 34.155 32.500 -0.243 0.000 1.444 33 K HN -0.359 nan 8.250 nan 0.000 0.433 34 P HA -0.017 nan 4.420 nan 0.000 0.266 34 P C 0.601 177.983 177.300 0.136 0.000 1.195 34 P CA -0.319 62.695 63.100 -0.143 0.000 0.768 34 P CB 0.431 31.999 31.700 -0.220 0.000 0.838 35 M N 4.812 124.553 119.600 0.235 0.000 2.108 35 M HA -0.204 4.275 4.480 -0.001 0.000 0.257 35 M C 1.553 178.131 176.300 0.464 0.000 1.071 35 M CA 1.932 57.442 55.300 0.349 0.000 1.093 35 M CB -1.189 31.536 32.600 0.208 0.000 1.345 35 M HN 0.386 nan 8.290 nan 0.000 0.403 36 I N -0.641 120.177 120.570 0.414 0.000 2.700 36 I HA -0.286 3.884 4.170 -0.001 0.000 0.261 36 I C 1.266 177.671 176.117 0.479 0.000 1.219 36 I CA 0.903 62.458 61.300 0.425 0.000 1.463 36 I CB -0.226 38.048 38.000 0.456 0.000 1.092 36 I HN 0.303 nan 8.210 nan 0.000 0.452 37 Y N 0.253 120.692 120.300 0.232 0.000 2.256 37 Y HA -0.262 4.288 4.550 -0.001 0.000 0.288 37 Y C 2.129 178.047 175.900 0.030 0.000 1.155 37 Y CA 1.235 59.385 58.100 0.084 0.000 1.203 37 Y CB -1.198 37.209 38.460 -0.088 0.000 0.980 37 Y HN 0.260 nan 8.280 nan 0.000 0.530 38 Y N 0.038 120.542 120.300 0.340 0.000 2.109 38 Y HA -0.134 4.415 4.550 -0.001 0.000 0.285 38 Y C 0.040 176.104 175.900 0.274 0.000 1.131 38 Y CA 1.450 59.718 58.100 0.279 0.000 1.121 38 Y CB -2.073 36.524 38.460 0.229 0.000 0.987 38 Y HN 0.044 nan 8.280 nan 0.000 0.495 39 P HA -0.148 nan 4.420 nan 0.000 0.221 39 P C 1.780 179.222 177.300 0.237 0.000 1.150 39 P CA 1.191 64.484 63.100 0.321 0.000 0.800 39 P CB 0.015 31.879 31.700 0.273 0.000 0.787 40 L N 1.400 122.755 121.223 0.221 0.000 2.017 40 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 40 L C 2.606 179.573 176.870 0.161 0.000 1.073 40 L CA 2.662 57.605 54.840 0.172 0.000 0.745 40 L CB -1.622 40.542 42.059 0.175 0.000 0.894 40 L HN 0.022 nan 8.230 nan 0.000 0.432 41 S N -2.294 113.498 115.700 0.154 0.000 2.383 41 S HA -0.226 4.244 4.470 -0.001 0.000 0.229 41 S C 1.884 176.590 174.600 0.177 0.000 1.030 41 S CA 1.696 59.977 58.200 0.135 0.000 1.002 41 S CB -1.337 61.932 63.200 0.115 0.000 0.829 41 S HN 0.576 nan 8.310 nan 0.000 0.467 42 T N 3.143 117.837 114.554 0.232 0.000 2.652 42 T HA 0.045 4.395 4.350 -0.001 0.000 0.267 42 T C 1.742 176.501 174.700 0.098 0.000 1.039 42 T CA 1.674 63.901 62.100 0.212 0.000 1.153 42 T CB -0.591 68.441 68.868 0.274 0.000 0.863 42 T HN 0.345 nan 8.240 nan 0.000 0.428 43 L N 0.195 121.486 121.223 0.113 0.000 2.046 43 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 43 L C 2.734 179.705 176.870 0.168 0.000 1.077 43 L CA 1.393 56.296 54.840 0.105 0.000 0.747 43 L CB -0.593 41.523 42.059 0.096 0.000 0.896 43 L HN 0.329 nan 8.230 nan 0.000 0.432 44 M N -0.518 119.204 119.600 0.204 0.000 2.080 44 M HA -0.246 4.233 4.480 -0.001 0.000 0.260 44 M C 2.279 178.668 176.300 0.149 0.000 1.068 44 M CA 1.806 57.288 55.300 0.303 0.000 1.109 44 M CB -0.438 32.318 32.600 0.261 0.000 1.342 44 M HN 0.219 nan 8.290 nan 0.000 0.405 45 L N -0.279 120.980 121.223 0.060 0.000 2.265 45 L HA -0.122 4.218 4.340 -0.001 0.000 0.215 45 L C 2.459 179.314 176.870 -0.024 0.000 1.117 45 L CA 0.652 55.481 54.840 -0.018 0.000 0.782 45 L CB -0.617 41.434 42.059 -0.013 0.000 0.914 45 L HN 0.287 nan 8.230 nan 0.000 0.441 46 A N -0.629 122.209 122.820 0.030 0.000 2.238 46 A HA 0.302 4.622 4.320 -0.001 0.000 0.208 46 A C 1.713 179.385 177.584 0.146 0.000 1.177 46 A CA 0.718 52.798 52.037 0.071 0.000 0.804 46 A CB -0.365 18.740 19.000 0.175 0.000 0.823 46 A HN 0.499 nan 8.150 nan 0.000 0.482 47 G N -1.018 107.911 108.800 0.215 0.000 2.141 47 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.231 47 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.231 47 G C 0.017 175.144 174.900 0.379 0.000 0.984 47 G CA 0.153 45.459 45.100 0.343 0.000 0.660 47 G HN 0.458 nan 8.290 nan 0.000 0.525 48 I N 0.314 121.076 120.570 0.319 0.000 2.315 48 I HA 0.414 4.584 4.170 -0.001 0.000 0.291 48 I C 1.417 177.575 176.117 0.069 0.000 1.006 48 I CA -0.681 60.716 61.300 0.162 0.000 1.265 48 I CB 1.291 39.376 38.000 0.141 0.000 1.387 48 I HN 0.066 nan 8.210 nan 0.000 0.475 49 R N 3.226 123.626 120.500 -0.166 0.000 2.344 49 R HA 0.156 4.495 4.340 -0.001 0.000 0.209 49 R C 0.263 176.476 176.300 -0.145 0.000 0.886 49 R CA -0.008 55.874 56.100 -0.363 0.000 1.040 49 R CB 0.575 30.412 30.300 -0.771 0.000 1.114 49 R HN 0.536 nan 8.270 nan 0.000 0.547 50 E N 1.805 121.973 120.200 -0.054 0.000 2.092 50 E HA 0.347 4.697 4.350 -0.001 0.000 0.271 50 E C -1.138 175.591 176.600 0.216 0.000 0.919 50 E CA -0.253 56.177 56.400 0.050 0.000 0.760 50 E CB 0.714 30.407 29.700 -0.012 0.000 1.106 50 E HN 0.061 nan 8.360 nan 0.000 0.408 51 I N 4.824 125.500 120.570 0.176 0.000 2.569 51 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 51 I C -1.096 174.868 176.117 -0.255 0.000 1.088 51 I CA -1.122 60.208 61.300 0.051 0.000 1.047 51 I CB 1.821 39.812 38.000 -0.015 0.000 1.237 51 I HN 0.453 nan 8.210 nan 0.000 0.421 52 L N 7.833 128.696 121.223 -0.600 0.000 2.264 52 L HA 0.553 4.893 4.340 -0.001 0.000 0.289 52 L C -0.683 175.867 176.870 -0.533 0.000 1.044 52 L CA 0.077 54.390 54.840 -0.877 0.000 0.807 52 L CB 0.739 41.921 42.059 -1.461 0.000 1.192 52 L HN 0.383 nan 8.230 nan 0.000 0.425 53 I N 6.756 127.005 120.570 -0.534 0.000 2.312 53 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 53 I C -0.357 175.605 176.117 -0.257 0.000 1.008 53 I CA -0.259 60.807 61.300 -0.389 0.000 1.226 53 I CB 0.915 38.673 38.000 -0.403 0.000 1.371 53 I HN 0.491 nan 8.210 nan 0.000 0.468 54 I N 5.746 126.179 120.570 -0.227 0.000 2.321 54 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 54 I C 0.246 176.300 176.117 -0.105 0.000 0.998 54 I CA 0.170 61.385 61.300 -0.141 0.000 1.227 54 I CB 1.594 39.505 38.000 -0.148 0.000 1.368 54 I HN 0.561 nan 8.210 nan 0.000 0.466 55 S N 3.319 119.012 115.700 -0.011 0.000 2.819 55 S HA 0.549 5.019 4.470 -0.001 0.000 0.299 55 S C -0.205 174.450 174.600 0.093 0.000 1.192 55 S CA -0.475 57.761 58.200 0.061 0.000 0.847 55 S CB 1.561 64.867 63.200 0.176 0.000 1.224 55 S HN 0.712 nan 8.310 nan 0.000 0.537 56 T N 0.605 115.233 114.554 0.124 0.000 2.766 56 T HA 0.350 4.700 4.350 -0.001 0.000 0.295 56 T C -2.051 172.700 174.700 0.084 0.000 1.024 56 T CA -0.756 61.398 62.100 0.090 0.000 1.018 56 T CB -0.148 68.776 68.868 0.092 0.000 1.002 56 T HN 0.345 nan 8.240 nan 0.000 0.532 57 P HA -0.073 nan 4.420 nan 0.000 0.215 57 P C 1.694 179.020 177.300 0.042 0.000 1.153 57 P CA 1.240 64.367 63.100 0.045 0.000 0.853 57 P CB 0.025 31.744 31.700 0.032 0.000 0.788 58 Q N -1.152 118.674 119.800 0.043 0.000 2.137 58 Q HA -0.102 4.237 4.340 -0.001 0.000 0.198 58 Q C 1.515 177.530 176.000 0.024 0.000 0.960 58 Q CA 1.048 56.866 55.803 0.025 0.000 0.847 58 Q CB -0.299 28.452 28.738 0.022 0.000 0.915 58 Q HN 0.244 nan 8.270 nan 0.000 0.448 59 D N -0.440 120.001 120.400 0.069 0.000 2.213 59 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 59 D C 1.689 178.087 176.300 0.163 0.000 0.961 59 D CA 0.879 54.925 54.000 0.076 0.000 0.853 59 D CB -0.074 40.849 40.800 0.205 0.000 0.967 59 D HN 0.099 nan 8.370 nan 0.000 0.496 60 T N 1.571 116.252 114.554 0.212 0.000 2.665 60 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 60 T C -0.899 173.843 174.700 0.070 0.000 1.035 60 T CA 1.461 63.701 62.100 0.233 0.000 1.151 60 T CB -1.035 67.918 68.868 0.142 0.000 0.862 60 T HN 0.190 nan 8.240 nan 0.000 0.438 61 P HA -0.011 nan 4.420 nan 0.000 0.218 61 P C 1.357 178.582 177.300 -0.126 0.000 1.149 61 P CA 1.033 64.075 63.100 -0.096 0.000 0.817 61 P CB -0.057 31.602 31.700 -0.068 0.000 0.785 62 R N -1.598 118.819 120.500 -0.138 0.000 2.092 62 R HA -0.038 4.302 4.340 -0.001 0.000 0.231 62 R C 2.165 178.305 176.300 -0.266 0.000 1.119 62 R CA 1.176 57.139 56.100 -0.228 0.000 0.970 62 R CB -0.911 29.202 30.300 -0.311 0.000 0.864 62 R HN 0.231 nan 8.270 nan 0.000 0.440 63 F N 1.526 121.465 119.950 -0.019 0.000 2.146 63 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 63 F C 2.634 178.392 175.800 -0.069 0.000 1.096 63 F CA 1.286 59.319 58.000 0.055 0.000 1.275 63 F CB -0.235 38.888 39.000 0.204 0.000 1.008 63 F HN 0.000 nan 8.300 nan 0.000 0.480 64 Q N -0.087 119.561 119.800 -0.254 0.000 2.124 64 Q HA -0.288 4.051 4.340 -0.001 0.000 0.202 64 Q C 2.206 178.081 176.000 -0.209 0.000 0.977 64 Q CA 1.657 57.137 55.803 -0.538 0.000 0.850 64 Q CB -0.399 27.928 28.738 -0.685 0.000 0.901 64 Q HN 0.537 nan 8.270 nan 0.000 0.429 65 Q N 0.598 120.309 119.800 -0.147 0.000 2.084 65 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 65 Q C 2.063 178.032 176.000 -0.051 0.000 0.978 65 Q CA 1.076 56.822 55.803 -0.095 0.000 0.844 65 Q CB -0.015 28.668 28.738 -0.092 0.000 0.898 65 Q HN 0.315 nan 8.270 nan 0.000 0.426 66 L N -0.232 120.983 121.223 -0.013 0.000 2.044 66 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 66 L C 1.689 178.595 176.870 0.060 0.000 1.075 66 L CA 1.678 56.552 54.840 0.056 0.000 0.747 66 L CB -0.037 42.095 42.059 0.121 0.000 0.903 66 L HN 0.298 nan 8.230 nan 0.000 0.435 67 L N -1.508 119.753 121.223 0.063 0.000 2.575 67 L HA 0.416 4.755 4.340 -0.001 0.000 0.228 67 L C 1.420 178.214 176.870 -0.127 0.000 1.075 67 L CA 0.187 55.002 54.840 -0.042 0.000 0.867 67 L CB -0.521 41.645 42.059 0.178 0.000 1.097 67 L HN 0.452 nan 8.230 nan 0.000 0.485 68 G N 2.091 110.868 108.800 -0.038 0.000 2.575 68 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.267 68 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.267 68 G C 0.227 175.178 174.900 0.084 0.000 1.264 68 G CA 0.443 45.521 45.100 -0.038 0.000 0.935 68 G HN 0.501 nan 8.290 nan 0.000 0.568 69 D N 0.384 120.801 120.400 0.028 0.000 2.340 69 D HA 0.373 5.013 4.640 -0.001 0.000 0.220 69 D C 1.882 178.179 176.300 -0.005 0.000 1.039 69 D CA 1.271 55.309 54.000 0.064 0.000 0.866 69 D CB -0.351 40.474 40.800 0.042 0.000 0.913 69 D HN 2.202 nan 8.370 nan 0.000 0.523 70 G N 0.391 109.138 108.800 -0.090 0.000 2.205 70 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.261 70 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.261 70 G C 1.338 176.198 174.900 -0.067 0.000 0.980 70 G CA 1.066 46.092 45.100 -0.124 0.000 0.632 70 G HN 0.690 nan 8.290 nan 0.000 0.533 71 S N 0.650 116.319 115.700 -0.051 0.000 2.400 71 S HA -0.168 4.302 4.470 -0.001 0.000 0.232 71 S C 1.915 176.529 174.600 0.023 0.000 1.025 71 S CA 1.719 59.916 58.200 -0.006 0.000 0.993 71 S CB -0.325 62.871 63.200 -0.007 0.000 0.808 71 S HN 0.484 nan 8.310 nan 0.000 0.478 72 N N 0.395 119.066 118.700 -0.047 0.000 2.381 72 N HA -0.015 4.725 4.740 -0.001 0.000 0.182 72 N C 0.257 175.928 175.510 0.268 0.000 1.025 72 N CA 0.897 53.964 53.050 0.028 0.000 0.888 72 N CB -0.334 38.104 38.487 -0.082 0.000 0.965 72 N HN 0.648 nan 8.380 nan 0.000 0.438 73 W N -0.094 121.255 121.300 0.082 0.000 3.123 73 W HA 0.466 5.126 4.660 -0.000 0.000 0.383 73 W C 1.066 177.679 176.519 0.156 0.000 1.102 73 W CA -0.386 57.029 57.345 0.116 0.000 1.865 73 W CB -0.824 28.697 29.460 0.101 0.000 1.111 73 W HN 0.049 nan 8.180 nan 0.000 0.621 74 G N 1.089 110.059 108.800 0.284 0.000 2.160 74 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.251 74 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.251 74 G C -0.068 174.843 174.900 0.019 0.000 1.008 74 G CA 0.200 45.404 45.100 0.174 0.000 0.724 74 G HN 0.195 nan 8.290 nan 0.000 0.514 75 L N -0.664 120.596 121.223 0.061 0.000 2.313 75 L HA 0.707 5.047 4.340 -0.001 0.000 0.268 75 L C -0.381 176.471 176.870 -0.030 0.000 1.010 75 L CA -1.085 53.744 54.840 -0.019 0.000 0.814 75 L CB 1.648 43.769 42.059 0.104 0.000 1.304 75 L HN 0.072 nan 8.230 nan 0.000 0.441 76 D N 1.935 122.309 120.400 -0.045 0.000 2.462 76 D HA 0.379 5.019 4.640 -0.001 0.000 0.249 76 D C -1.005 175.290 176.300 -0.008 0.000 1.117 76 D CA -0.217 53.773 54.000 -0.017 0.000 0.900 76 D CB 0.485 41.274 40.800 -0.019 0.000 1.039 76 D HN 0.264 nan 8.370 nan 0.000 0.516 77 L N 2.723 123.924 121.223 -0.037 0.000 2.289 77 L HA 0.462 4.801 4.340 -0.001 0.000 0.285 77 L C 0.479 177.227 176.870 -0.202 0.000 1.049 77 L CA -0.554 54.196 54.840 -0.150 0.000 0.804 77 L CB 1.414 43.392 42.059 -0.134 0.000 1.195 77 L HN 0.225 nan 8.230 nan 0.000 0.428 78 Q N 2.043 121.605 119.800 -0.396 0.000 2.484 78 Q HA 0.579 4.919 4.340 -0.001 0.000 0.285 78 Q C -1.808 173.784 176.000 -0.680 0.000 1.097 78 Q CA -0.806 54.798 55.803 -0.332 0.000 0.802 78 Q CB 3.042 31.697 28.738 -0.138 0.000 1.444 78 Q HN 0.348 nan 8.270 nan 0.000 0.429 79 Y N -0.410 119.828 120.300 -0.103 0.000 2.425 79 Y HA 0.797 5.346 4.550 -0.001 0.000 0.344 79 Y C -0.409 175.435 175.900 -0.093 0.000 0.969 79 Y CA -0.817 57.226 58.100 -0.095 0.000 1.052 79 Y CB 2.308 40.750 38.460 -0.029 0.000 1.215 79 Y HN 0.685 nan 8.280 nan 0.000 0.451 80 A N 1.376 124.210 122.820 0.023 0.000 2.556 80 A HA 0.844 5.163 4.320 -0.001 0.000 0.294 80 A C -1.811 175.783 177.584 0.015 0.000 1.091 80 A CA -0.794 51.244 52.037 0.002 0.000 0.704 80 A CB 1.219 20.180 19.000 -0.064 0.000 1.300 80 A HN 0.455 nan 8.150 nan 0.000 0.406 81 V N 1.243 121.168 119.914 0.018 0.000 2.472 81 V HA 0.455 4.575 4.120 -0.001 0.000 0.290 81 V C 0.172 176.269 176.094 0.005 0.000 1.037 81 V CA -0.319 61.995 62.300 0.023 0.000 0.908 81 V CB 1.470 33.311 31.823 0.030 0.000 0.985 81 V HN 0.880 nan 8.190 nan 0.000 0.454 82 Q N 6.479 126.284 119.800 0.008 0.000 2.431 82 Q HA 0.325 4.665 4.340 -0.001 0.000 0.249 82 Q C -1.875 174.135 176.000 0.016 0.000 1.025 82 Q CA -1.838 53.968 55.803 0.003 0.000 0.835 82 Q CB 1.995 30.731 28.738 -0.004 0.000 1.207 82 Q HN 0.480 nan 8.270 nan 0.000 0.490 83 P HA -0.044 nan 4.420 nan 0.000 0.220 83 P C -0.546 176.765 177.300 0.019 0.000 1.148 83 P CA 0.682 63.793 63.100 0.018 0.000 0.803 83 P CB 0.468 32.177 31.700 0.015 0.000 0.782 84 S N -0.486 115.224 115.700 0.016 0.000 2.540 84 S HA 0.384 4.853 4.470 -0.001 0.000 0.275 84 S C -2.844 171.764 174.600 0.014 0.000 1.123 84 S CA -1.108 57.102 58.200 0.016 0.000 0.907 84 S CB 2.211 65.419 63.200 0.013 0.000 1.081 84 S HN -0.034 nan 8.310 nan 0.000 0.476 85 P HA 0.269 nan 4.420 nan 0.000 0.230 85 P C -0.777 176.530 177.300 0.011 0.000 1.791 85 P CA -0.120 62.988 63.100 0.014 0.000 1.020 85 P CB -0.293 31.417 31.700 0.015 0.000 1.977 86 D N 1.034 121.440 120.400 0.010 0.000 2.336 86 D HA 0.315 4.955 4.640 -0.001 0.000 0.228 86 D C 1.168 177.474 176.300 0.011 0.000 1.120 86 D CA 0.582 54.588 54.000 0.009 0.000 0.839 86 D CB 0.184 40.989 40.800 0.008 0.000 0.932 86 D HN 0.395 nan 8.370 nan 0.000 0.509 87 G N -0.345 108.463 108.800 0.014 0.000 2.326 87 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.478 87 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.478 87 G C 0.390 175.302 174.900 0.019 0.000 1.551 87 G CA -0.903 44.208 45.100 0.018 0.000 0.946 87 G HN 0.106 nan 8.290 nan 0.000 0.671 88 L N 0.923 122.163 121.223 0.027 0.000 2.131 88 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 88 L C 3.099 179.985 176.870 0.026 0.000 1.092 88 L CA 2.023 56.878 54.840 0.025 0.000 0.759 88 L CB -0.411 41.669 42.059 0.035 0.000 0.903 88 L HN 0.831 nan 8.230 nan 0.000 0.435 89 A N -0.897 121.950 122.820 0.046 0.000 2.168 89 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 89 A C 2.151 179.799 177.584 0.106 0.000 1.152 89 A CA 0.712 52.817 52.037 0.113 0.000 0.716 89 A CB -0.296 18.736 19.000 0.054 0.000 0.794 89 A HN 0.446 nan 8.150 nan 0.000 0.465 90 Q N -0.607 119.214 119.800 0.034 0.000 2.291 90 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 90 Q C 2.312 178.287 176.000 -0.042 0.000 0.976 90 Q CA 0.914 56.722 55.803 0.008 0.000 0.875 90 Q CB -0.338 28.397 28.738 -0.004 0.000 0.927 90 Q HN 0.735 nan 8.270 nan 0.000 0.450 91 A N 0.363 123.112 122.820 -0.118 0.000 1.948 91 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 91 A C 1.574 178.919 177.584 -0.398 0.000 1.177 91 A CA 1.319 53.175 52.037 -0.301 0.000 0.636 91 A CB -0.711 18.012 19.000 -0.461 0.000 0.815 91 A HN 0.358 nan 8.150 nan 0.000 0.449 92 F N -0.431 119.498 119.950 -0.035 0.000 2.558 92 F HA 0.096 4.623 4.527 -0.001 0.000 0.298 92 F C 1.911 177.701 175.800 -0.016 0.000 1.119 92 F CA 0.556 58.539 58.000 -0.029 0.000 1.451 92 F CB -0.145 38.805 39.000 -0.084 0.000 1.091 92 F HN 0.105 nan 8.300 nan 0.000 0.563 93 L N -0.610 120.665 121.223 0.086 0.000 2.084 93 L HA -0.087 4.253 4.340 -0.001 0.000 0.202 93 L C 2.272 179.156 176.870 0.023 0.000 1.074 93 L CA 0.969 55.842 54.840 0.054 0.000 0.757 93 L CB -0.637 41.444 42.059 0.037 0.000 0.918 93 L HN 0.055 nan 8.230 nan 0.000 0.444 94 I N 0.484 121.047 120.570 -0.013 0.000 2.208 94 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 94 I C 2.099 178.203 176.117 -0.021 0.000 1.097 94 I CA 1.637 62.920 61.300 -0.027 0.000 1.363 94 I CB -0.583 37.381 38.000 -0.059 0.000 1.051 94 I HN 0.291 nan 8.210 nan 0.000 0.413 95 G N -0.335 108.445 108.800 -0.034 0.000 3.233 95 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.227 95 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.227 95 G C 1.240 176.224 174.900 0.141 0.000 1.175 95 G CA -0.112 45.003 45.100 0.025 0.000 0.781 95 G HN 0.413 nan 8.290 nan 0.000 0.542 96 E N 0.580 120.844 120.200 0.107 0.000 2.051 96 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 96 E C 2.277 178.941 176.600 0.106 0.000 0.991 96 E CA 1.450 57.919 56.400 0.115 0.000 0.799 96 E CB -0.044 29.704 29.700 0.080 0.000 0.748 96 E HN 0.325 nan 8.360 nan 0.000 0.449 97 S N -0.002 115.757 115.700 0.100 0.000 2.406 97 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 97 S C 1.445 176.103 174.600 0.097 0.000 1.020 97 S CA 0.836 59.085 58.200 0.082 0.000 0.965 97 S CB -0.394 62.848 63.200 0.070 0.000 0.798 97 S HN 0.411 nan 8.310 nan 0.000 0.488 98 F N 2.442 122.392 119.950 -0.001 0.000 2.134 98 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 98 F C 1.771 177.573 175.800 0.004 0.000 1.097 98 F CA 1.236 59.231 58.000 -0.010 0.000 1.264 98 F CB -0.350 38.632 39.000 -0.031 0.000 1.001 98 F HN 0.106 nan 8.300 nan 0.000 0.479 99 I N 0.001 120.572 120.570 0.002 0.000 2.252 99 I HA -0.060 4.110 4.170 -0.001 0.000 0.245 99 I C 2.093 178.156 176.117 -0.089 0.000 1.102 99 I CA 0.951 62.211 61.300 -0.065 0.000 1.385 99 I CB -1.286 36.800 38.000 0.144 0.000 1.064 99 I HN 0.471 nan 8.210 nan 0.000 0.414 100 G N 1.402 110.185 108.800 -0.029 0.000 2.583 100 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.292 100 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.292 100 G C 0.321 175.215 174.900 -0.009 0.000 1.203 100 G CA 0.443 45.526 45.100 -0.029 0.000 0.987 100 G HN 0.368 nan 8.290 nan 0.000 0.554 101 N N 2.554 121.243 118.700 -0.019 0.000 2.320 101 N HA 0.238 4.978 4.740 -0.001 0.000 0.237 101 N C -0.524 174.987 175.510 0.002 0.000 1.129 101 N CA 0.246 53.294 53.050 -0.002 0.000 0.854 101 N CB 0.318 38.802 38.487 -0.005 0.000 1.083 101 N HN 0.476 nan 8.380 nan 0.000 0.504 102 D N 0.221 120.619 120.400 -0.003 0.000 2.326 102 D HA 0.326 4.966 4.640 -0.001 0.000 0.248 102 D C 0.807 177.139 176.300 0.053 0.000 1.001 102 D CA -0.510 53.493 54.000 0.005 0.000 0.961 102 D CB 2.183 42.960 40.800 -0.038 0.000 1.183 102 D HN -0.086 nan 8.370 nan 0.000 0.502 103 L N 0.696 121.960 121.223 0.068 0.000 2.483 103 L HA 0.105 4.445 4.340 -0.001 0.000 0.277 103 L C 0.991 177.949 176.870 0.147 0.000 1.248 103 L CA 0.474 55.384 54.840 0.116 0.000 0.825 103 L CB 0.144 42.268 42.059 0.107 0.000 1.096 103 L HN 0.460 nan 8.230 nan 0.000 0.512 104 S N 0.005 115.837 115.700 0.219 0.000 2.638 104 S HA 0.919 5.388 4.470 -0.001 0.000 0.274 104 S C -1.071 173.676 174.600 0.245 0.000 1.157 104 S CA -0.483 57.874 58.200 0.262 0.000 0.826 104 S CB 2.148 65.584 63.200 0.394 0.000 1.139 104 S HN 0.886 nan 8.310 nan 0.000 0.474 105 A N 0.264 123.186 122.820 0.171 0.000 2.520 105 A HA 0.801 5.121 4.320 -0.001 0.000 0.298 105 A C -1.698 175.922 177.584 0.060 0.000 1.051 105 A CA -0.645 51.346 52.037 -0.077 0.000 0.690 105 A CB 1.576 20.277 19.000 -0.497 0.000 1.281 105 A HN 1.475 nan 8.150 nan 0.000 0.402 106 L N 2.266 123.568 121.223 0.132 0.000 2.362 106 L HA 0.867 5.207 4.340 -0.001 0.000 0.275 106 L C -1.225 175.747 176.870 0.170 0.000 0.998 106 L CA -0.608 54.339 54.840 0.177 0.000 0.820 106 L CB 1.826 44.090 42.059 0.340 0.000 1.270 106 L HN 0.820 nan 8.230 nan 0.000 0.415 107 V N 5.846 125.826 119.914 0.110 0.000 2.735 107 V HA 0.548 4.668 4.120 -0.001 0.000 0.310 107 V C -0.527 175.674 176.094 0.180 0.000 1.061 107 V CA -0.772 61.615 62.300 0.146 0.000 0.913 107 V CB 2.171 34.058 31.823 0.107 0.000 1.005 107 V HN 0.757 nan 8.190 nan 0.000 0.428 108 L N 5.289 126.658 121.223 0.244 0.000 2.371 108 L HA 0.393 4.733 4.340 -0.001 0.000 0.272 108 L C 1.748 178.726 176.870 0.181 0.000 1.124 108 L CA 0.373 55.341 54.840 0.214 0.000 0.816 108 L CB 1.022 43.240 42.059 0.266 0.000 1.129 108 L HN 0.836 nan 8.230 nan 0.000 0.448 109 G N 0.954 109.830 108.800 0.127 0.000 2.509 109 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 109 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 109 G C 0.696 175.688 174.900 0.154 0.000 1.124 109 G CA 0.503 45.675 45.100 0.120 0.000 0.776 109 G HN 0.856 nan 8.290 nan 0.000 0.547 110 D N -0.849 119.633 120.400 0.136 0.000 2.424 110 D HA 0.038 4.678 4.640 -0.001 0.000 0.220 110 D C 0.101 176.433 176.300 0.054 0.000 1.150 110 D CA -0.549 53.508 54.000 0.095 0.000 0.831 110 D CB -0.664 40.175 40.800 0.065 0.000 0.981 110 D HN 0.134 nan 8.370 nan 0.000 0.500 111 N N 0.795 119.566 118.700 0.118 0.000 2.438 111 N HA 0.341 5.081 4.740 -0.001 0.000 0.282 111 N C -1.104 174.431 175.510 0.041 0.000 1.037 111 N CA -0.532 52.558 53.050 0.066 0.000 0.942 111 N CB 2.072 40.716 38.487 0.262 0.000 1.136 111 N HN 0.125 nan 8.380 nan 0.000 0.481 112 L N 3.937 125.054 121.223 -0.177 0.000 2.343 112 L HA 0.447 4.787 4.340 -0.001 0.000 0.278 112 L C -1.518 175.234 176.870 -0.197 0.000 0.996 112 L CA -0.696 54.089 54.840 -0.092 0.000 0.831 112 L CB 0.562 42.480 42.059 -0.234 0.000 1.232 112 L HN 0.497 nan 8.230 nan 0.000 0.413 113 Y N 4.206 124.551 120.300 0.075 0.000 2.409 113 Y HA 0.573 5.123 4.550 -0.001 0.000 0.339 113 Y C -0.901 174.937 175.900 -0.103 0.000 1.033 113 Y CA -0.413 57.605 58.100 -0.137 0.000 1.094 113 Y CB 1.867 40.086 38.460 -0.402 0.000 1.210 113 Y HN 0.461 nan 8.280 nan 0.000 0.456 114 Y N 0.526 120.747 120.300 -0.131 0.000 2.480 114 Y HA 0.667 5.217 4.550 -0.001 0.000 0.329 114 Y C -0.408 175.580 175.900 0.147 0.000 1.127 114 Y CA -0.671 57.437 58.100 0.013 0.000 1.037 114 Y CB 2.086 40.674 38.460 0.213 0.000 1.320 114 Y HN 0.778 nan 8.280 nan 0.000 0.446 115 G N 2.373 110.963 108.800 -0.351 0.000 2.328 115 G HA2 0.231 4.191 3.960 -0.001 0.000 0.299 115 G HA3 0.231 4.191 3.960 -0.001 0.000 0.299 115 G C -2.193 172.658 174.900 -0.082 0.000 1.435 115 G CA -1.166 43.865 45.100 -0.116 0.000 0.865 115 G HN 0.910 nan 8.290 nan 0.000 0.601 116 H N 0.495 119.454 119.070 -0.185 0.000 2.848 116 H HA 0.417 4.973 4.556 -0.000 0.000 0.341 116 H C 0.784 176.110 175.328 -0.003 0.000 1.060 116 H CA 1.813 57.811 56.048 -0.084 0.000 1.444 116 H CB 0.646 30.354 29.762 -0.090 0.000 1.446 116 H HN 0.597 nan 8.280 nan 0.000 0.583 117 D N 2.888 122.903 120.400 -0.642 0.000 3.076 117 D HA -0.271 4.368 4.640 -0.001 0.000 0.218 117 D C 0.920 177.207 176.300 -0.022 0.000 1.156 117 D CA 0.924 54.674 54.000 -0.417 0.000 0.921 117 D CB -1.684 38.863 40.800 -0.421 0.000 1.113 117 D HN 0.486 nan 8.370 nan 0.000 0.418 118 F N 1.141 121.107 119.950 0.027 0.000 2.161 118 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 118 F C 2.331 178.072 175.800 -0.097 0.000 1.089 118 F CA 2.537 60.551 58.000 0.022 0.000 1.282 118 F CB -0.535 38.487 39.000 0.037 0.000 1.010 118 F HN 0.425 nan 8.300 nan 0.000 0.485 119 H N -1.407 117.608 119.070 -0.093 0.000 2.421 119 H HA -0.073 4.483 4.556 -0.001 0.000 0.298 119 H C 1.808 177.020 175.328 -0.193 0.000 1.087 119 H CA 1.859 57.788 56.048 -0.199 0.000 1.330 119 H CB -0.798 28.894 29.762 -0.117 0.000 1.388 119 H HN 0.438 nan 8.280 nan 0.000 0.526 120 E N 0.184 119.920 120.200 -0.774 0.000 2.072 120 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 120 E C 2.067 178.492 176.600 -0.292 0.000 0.982 120 E CA 0.841 56.918 56.400 -0.538 0.000 0.803 120 E CB -0.028 29.382 29.700 -0.484 0.000 0.755 120 E HN 0.369 nan 8.360 nan 0.000 0.453 121 L N 1.162 122.236 121.223 -0.249 0.000 2.017 121 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 121 L C 2.063 178.749 176.870 -0.307 0.000 1.073 121 L CA 1.545 56.265 54.840 -0.200 0.000 0.745 121 L CB -0.304 41.639 42.059 -0.194 0.000 0.894 121 L HN 0.100 nan 8.230 nan 0.000 0.432 122 L N -0.937 119.991 121.223 -0.492 0.000 2.017 122 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 122 L C 2.548 179.220 176.870 -0.330 0.000 1.073 122 L CA 1.327 55.891 54.840 -0.460 0.000 0.745 122 L CB -1.459 40.282 42.059 -0.530 0.000 0.894 122 L HN 0.447 nan 8.230 nan 0.000 0.432 123 G N -0.910 107.744 108.800 -0.243 0.000 2.440 123 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 123 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 123 G C 1.742 176.532 174.900 -0.184 0.000 1.154 123 G CA 1.023 46.028 45.100 -0.158 0.000 0.767 123 G HN 0.346 nan 8.290 nan 0.000 0.552 124 S N 0.896 116.477 115.700 -0.199 0.000 2.368 124 S HA 0.030 4.499 4.470 -0.001 0.000 0.224 124 S C 2.780 177.229 174.600 -0.252 0.000 1.029 124 S CA 1.186 59.279 58.200 -0.179 0.000 0.988 124 S CB -0.333 62.784 63.200 -0.139 0.000 0.838 124 S HN 0.587 nan 8.310 nan 0.000 0.462 125 A N 1.805 124.396 122.820 -0.382 0.000 1.898 125 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 125 A C 2.355 179.502 177.584 -0.729 0.000 1.181 125 A CA 1.865 53.526 52.037 -0.628 0.000 0.620 125 A CB -0.932 17.516 19.000 -0.920 0.000 0.819 125 A HN 0.607 nan 8.150 nan 0.000 0.442 126 S N -0.412 114.866 115.700 -0.703 0.000 2.402 126 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 126 S C 1.696 176.227 174.600 -0.114 0.000 1.021 126 S CA 1.344 59.356 58.200 -0.314 0.000 0.974 126 S CB -0.435 62.725 63.200 -0.067 0.000 0.800 126 S HN 0.674 nan 8.310 nan 0.000 0.484 127 Q N 0.499 120.218 119.800 -0.136 0.000 2.403 127 Q HA 0.223 4.562 4.340 -0.001 0.000 0.203 127 Q C 0.317 176.275 176.000 -0.070 0.000 0.932 127 Q CA -0.047 55.714 55.803 -0.070 0.000 0.945 127 Q CB 0.159 28.861 28.738 -0.060 0.000 1.045 127 Q HN 0.496 nan 8.270 nan 0.000 0.511 128 R N 0.837 121.273 120.500 -0.106 0.000 2.643 128 R HA 0.054 4.394 4.340 -0.001 0.000 0.270 128 R C 0.378 176.655 176.300 -0.038 0.000 1.061 128 R CA 0.549 56.599 56.100 -0.082 0.000 1.107 128 R CB 0.396 30.625 30.300 -0.117 0.000 0.999 128 R HN 0.233 nan 8.270 nan 0.000 0.460 129 Q N 0.133 119.921 119.800 -0.019 0.000 2.135 129 Q HA 0.144 4.484 4.340 -0.001 0.000 0.231 129 Q C -0.479 175.533 176.000 0.020 0.000 0.817 129 Q CA -0.025 55.783 55.803 0.007 0.000 1.073 129 Q CB 1.685 30.427 28.738 0.007 0.000 1.176 129 Q HN 0.468 nan 8.270 nan 0.000 0.478 130 T N -1.139 113.423 114.554 0.013 0.000 2.889 130 T HA 0.579 4.929 4.350 -0.001 0.000 0.315 130 T C -0.079 174.637 174.700 0.028 0.000 1.291 130 T CA 0.461 62.583 62.100 0.036 0.000 1.028 130 T CB 1.377 70.262 68.868 0.028 0.000 1.235 130 T HN 0.486 nan 8.240 nan 0.000 0.491 131 G N 1.683 110.544 108.800 0.101 0.000 2.601 131 G HA2 0.293 4.253 3.960 -0.001 0.000 0.261 131 G HA3 0.293 4.253 3.960 -0.001 0.000 0.261 131 G C -0.015 174.766 174.900 -0.198 0.000 1.289 131 G CA -0.006 45.153 45.100 0.099 0.000 0.920 131 G HN 1.636 nan 8.290 nan 0.000 0.571 132 A N -1.171 121.350 122.820 -0.498 0.000 2.374 132 A HA 0.896 5.215 4.320 -0.001 0.000 0.317 132 A C -0.036 177.291 177.584 -0.428 0.000 1.094 132 A CA 0.670 52.289 52.037 -0.696 0.000 0.765 132 A CB 1.864 20.155 19.000 -1.181 0.000 1.268 132 A HN 1.810 nan 8.150 nan 0.000 0.438 133 S N -0.233 115.221 115.700 -0.410 0.000 2.521 133 S HA 0.740 5.209 4.470 -0.001 0.000 0.295 133 S C -0.383 173.947 174.600 -0.451 0.000 1.098 133 S CA -0.337 57.619 58.200 -0.406 0.000 0.999 133 S CB 1.561 64.503 63.200 -0.429 0.000 1.034 133 S HN 1.745 nan 8.310 nan 0.000 0.483 134 V N -0.258 119.316 119.914 -0.566 0.000 3.160 134 V HA 0.844 4.963 4.120 -0.001 0.000 0.310 134 V C -1.824 173.749 176.094 -0.868 0.000 1.181 134 V CA -1.086 60.880 62.300 -0.556 0.000 1.047 134 V CB 1.488 33.196 31.823 -0.191 0.000 1.068 134 V HN 0.690 nan 8.190 nan 0.000 0.441 135 F N 0.926 120.795 119.950 -0.135 0.000 2.520 135 F HA 0.895 5.422 4.527 -0.000 0.000 0.322 135 F C 0.525 176.288 175.800 -0.062 0.000 1.103 135 F CA -0.356 57.584 58.000 -0.101 0.000 0.926 135 F CB 2.090 40.994 39.000 -0.160 0.000 1.154 135 F HN 0.896 nan 8.300 nan 0.000 0.453 136 A N 2.996 125.954 122.820 0.230 0.000 2.304 136 A HA 0.686 5.006 4.320 -0.001 0.000 0.323 136 A C -2.039 175.840 177.584 0.492 0.000 1.195 136 A CA -0.562 51.671 52.037 0.327 0.000 0.826 136 A CB 0.565 19.815 19.000 0.417 0.000 1.184 136 A HN 0.743 nan 8.150 nan 0.000 0.496 137 Y N 2.396 122.877 120.300 0.303 0.000 2.386 137 Y HA 0.295 4.844 4.550 -0.001 0.000 0.334 137 Y C 0.047 176.047 175.900 0.167 0.000 1.002 137 Y CA -0.612 57.662 58.100 0.290 0.000 1.068 137 Y CB 1.158 39.727 38.460 0.181 0.000 1.203 137 Y HN 0.814 nan 8.280 nan 0.000 0.443 138 H N 5.894 124.746 119.070 -0.363 0.000 3.046 138 H HA 0.374 4.930 4.556 -0.000 0.000 0.303 138 H C -0.712 174.431 175.328 -0.309 0.000 1.002 138 H CA 1.036 56.694 56.048 -0.651 0.000 1.460 138 H CB 0.237 29.591 29.762 -0.679 0.000 1.493 138 H HN 0.603 nan 8.280 nan 0.000 0.559 139 V N 3.378 123.132 119.914 -0.266 0.000 3.074 139 V HA 0.174 4.294 4.120 -0.001 0.000 0.314 139 V C 0.875 176.934 176.094 -0.059 0.000 1.117 139 V CA -1.012 61.285 62.300 -0.004 0.000 1.014 139 V CB 1.766 33.681 31.823 0.155 0.000 1.057 139 V HN 0.593 nan 8.190 nan 0.000 0.438 140 L N 1.432 122.678 121.223 0.040 0.000 2.156 140 L HA 0.194 4.534 4.340 -0.001 0.000 0.208 140 L C 1.012 177.898 176.870 0.027 0.000 1.095 140 L CA 2.151 57.012 54.840 0.035 0.000 0.770 140 L CB -0.470 41.615 42.059 0.043 0.000 0.914 140 L HN 1.065 nan 8.230 nan 0.000 0.439 141 D N -1.654 118.783 120.400 0.062 0.000 2.502 141 D HA 0.208 4.847 4.640 -0.001 0.000 0.301 141 D C -2.065 174.318 176.300 0.138 0.000 1.202 141 D CA -2.072 51.969 54.000 0.069 0.000 0.878 141 D CB 0.289 41.118 40.800 0.048 0.000 1.062 141 D HN 0.184 nan 8.370 nan 0.000 0.499 142 P HA -0.165 nan 4.420 nan 0.000 0.222 142 P C 1.293 178.695 177.300 0.170 0.000 1.147 142 P CA 0.988 64.202 63.100 0.191 0.000 0.790 142 P CB 0.282 32.032 31.700 0.084 0.000 0.780 143 E N 1.167 121.414 120.200 0.078 0.000 2.401 143 E HA -0.179 4.171 4.350 -0.001 0.000 0.199 143 E C 1.532 178.117 176.600 -0.025 0.000 1.023 143 E CA 0.832 57.251 56.400 0.033 0.000 0.859 143 E CB -0.735 28.972 29.700 0.012 0.000 0.780 143 E HN 0.325 nan 8.360 nan 0.000 0.523 144 R N -0.680 119.762 120.500 -0.097 0.000 2.299 144 R HA 0.142 4.482 4.340 -0.001 0.000 0.197 144 R C 0.159 176.122 176.300 -0.562 0.000 0.971 144 R CA 0.429 56.309 56.100 -0.368 0.000 1.030 144 R CB 0.110 30.073 30.300 -0.561 0.000 0.932 144 R HN 0.200 nan 8.270 nan 0.000 0.477 145 Y N -1.332 119.033 120.300 0.108 0.000 2.790 145 Y HA 0.446 4.996 4.550 -0.001 0.000 0.323 145 Y C 0.827 176.804 175.900 0.129 0.000 1.230 145 Y CA -1.410 56.783 58.100 0.155 0.000 1.121 145 Y CB 0.790 39.392 38.460 0.238 0.000 1.328 145 Y HN -0.141 nan 8.280 nan 0.000 0.514 146 G N 0.599 109.611 108.800 0.353 0.000 2.406 146 G HA2 0.454 4.414 3.960 -0.001 0.000 0.251 146 G HA3 0.454 4.414 3.960 -0.001 0.000 0.251 146 G C -1.300 173.723 174.900 0.206 0.000 1.271 146 G CA -0.181 45.055 45.100 0.227 0.000 0.859 146 G HN 0.311 nan 8.290 nan 0.000 0.540 147 V N 2.863 122.859 119.914 0.136 0.000 2.495 147 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 147 V C -0.026 176.088 176.094 0.034 0.000 1.031 147 V CA -0.884 61.481 62.300 0.108 0.000 0.871 147 V CB 1.615 33.497 31.823 0.099 0.000 0.988 147 V HN 0.579 nan 8.190 nan 0.000 0.432 148 V N 4.778 124.687 119.914 -0.009 0.000 2.435 148 V HA 0.536 4.655 4.120 -0.001 0.000 0.290 148 V C -0.098 175.798 176.094 -0.330 0.000 1.030 148 V CA -0.179 61.992 62.300 -0.216 0.000 0.881 148 V CB 1.587 33.213 31.823 -0.328 0.000 0.983 148 V HN 1.035 nan 8.190 nan 0.000 0.445 149 E N 5.503 125.499 120.200 -0.339 0.000 2.191 149 E HA 0.476 4.825 4.350 -0.001 0.000 0.278 149 E C -1.610 174.751 176.600 -0.398 0.000 0.972 149 E CA -0.535 55.726 56.400 -0.231 0.000 0.804 149 E CB 1.225 30.877 29.700 -0.080 0.000 1.110 149 E HN 0.627 nan 8.360 nan 0.000 0.394 150 F N 2.273 122.231 119.950 0.014 0.000 2.507 150 F HA 0.224 4.750 4.527 -0.000 0.000 0.327 150 F C 0.615 176.415 175.800 -0.000 0.000 1.068 150 F CA -0.912 57.079 58.000 -0.014 0.000 0.965 150 F CB 1.083 40.047 39.000 -0.059 0.000 1.192 150 F HN 0.482 nan 8.300 nan 0.000 0.476 151 D N 0.063 120.576 120.400 0.189 0.000 2.447 151 D HA 0.057 4.697 4.640 -0.001 0.000 0.265 151 D C 0.737 177.094 176.300 0.096 0.000 1.250 151 D CA -0.313 53.752 54.000 0.110 0.000 1.046 151 D CB 0.421 41.264 40.800 0.070 0.000 1.095 151 D HN 0.396 nan 8.370 nan 0.000 0.555 152 Q N -0.599 119.237 119.800 0.060 0.000 2.226 152 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 152 Q C 1.843 177.855 176.000 0.020 0.000 0.975 152 Q CA 1.495 57.322 55.803 0.039 0.000 0.866 152 Q CB -0.405 28.351 28.738 0.030 0.000 0.915 152 Q HN 0.777 nan 8.270 nan 0.000 0.440 153 G N -0.702 108.112 108.800 0.023 0.000 2.985 153 G HA2 0.224 4.184 3.960 -0.001 0.000 0.209 153 G HA3 0.224 4.184 3.960 -0.001 0.000 0.209 153 G C 0.919 175.812 174.900 -0.012 0.000 1.165 153 G CA 0.418 45.520 45.100 0.005 0.000 0.776 153 G HN 0.457 nan 8.290 nan 0.000 0.541 154 G N -0.226 108.572 108.800 -0.003 0.000 2.157 154 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.239 154 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.239 154 G C 0.343 175.274 174.900 0.052 0.000 0.982 154 G CA 0.377 45.426 45.100 -0.085 0.000 0.650 154 G HN 0.736 nan 8.290 nan 0.000 0.527 155 K N 1.061 121.540 120.400 0.132 0.000 2.339 155 K HA 0.660 4.979 4.320 -0.001 0.000 0.286 155 K C 0.900 177.644 176.600 0.240 0.000 1.050 155 K CA 0.075 56.461 56.287 0.165 0.000 0.956 155 K CB 0.541 33.088 32.500 0.079 0.000 0.990 155 K HN 0.672 nan 8.250 nan 0.000 0.475 156 A N 5.243 128.184 122.820 0.203 0.000 2.524 156 A HA 0.170 4.489 4.320 -0.001 0.000 0.250 156 A C 0.842 178.393 177.584 -0.054 0.000 1.078 156 A CA -0.108 51.889 52.037 -0.065 0.000 0.761 156 A CB -0.505 18.424 19.000 -0.118 0.000 1.012 156 A HN 0.944 nan 8.150 nan 0.000 0.500 157 I N 0.380 120.895 120.570 -0.092 0.000 4.312 157 I HA 0.285 4.455 4.170 -0.001 0.000 0.324 157 I C 0.536 176.623 176.117 -0.050 0.000 1.298 157 I CA 0.463 61.738 61.300 -0.043 0.000 1.231 157 I CB 0.249 38.242 38.000 -0.011 0.000 1.152 157 I HN 0.546 nan 8.210 nan 0.000 0.421 158 S N 0.878 116.527 115.700 -0.086 0.000 2.570 158 S HA 0.758 5.228 4.470 -0.001 0.000 0.270 158 S C -1.244 173.311 174.600 -0.073 0.000 1.149 158 S CA -0.717 57.449 58.200 -0.057 0.000 0.837 158 S CB 2.242 65.423 63.200 -0.032 0.000 1.124 158 S HN 0.215 nan 8.310 nan 0.000 0.465 159 L N 1.207 122.411 121.223 -0.032 0.000 2.410 159 L HA 0.666 5.006 4.340 -0.001 0.000 0.270 159 L C -0.688 176.190 176.870 0.013 0.000 0.983 159 L CA -0.448 54.385 54.840 -0.011 0.000 0.822 159 L CB 2.192 44.258 42.059 0.010 0.000 1.285 159 L HN 0.805 nan 8.230 nan 0.000 0.409 160 E N 1.508 121.725 120.200 0.028 0.000 2.293 160 E HA 0.325 4.675 4.350 -0.001 0.000 0.270 160 E C -1.409 175.227 176.600 0.060 0.000 0.879 160 E CA -0.880 55.543 56.400 0.037 0.000 0.756 160 E CB 3.069 32.788 29.700 0.031 0.000 1.208 160 E HN 0.349 nan 8.360 nan 0.000 0.428 161 E N 2.611 122.844 120.200 0.056 0.000 2.130 161 E HA 0.099 4.449 4.350 -0.001 0.000 0.284 161 E C -1.003 175.629 176.600 0.054 0.000 1.018 161 E CA -0.278 56.163 56.400 0.068 0.000 0.817 161 E CB 0.328 30.064 29.700 0.059 0.000 1.078 161 E HN 0.394 nan 8.360 nan 0.000 0.396 162 K N 3.765 124.202 120.400 0.063 0.000 3.490 162 K HA -0.146 4.174 4.320 -0.001 0.000 0.273 162 K C -2.191 174.424 176.600 0.025 0.000 0.916 162 K CA 0.566 56.872 56.287 0.032 0.000 0.718 162 K CB -1.311 31.191 32.500 0.004 0.000 1.477 162 K HN 0.538 nan 8.250 nan 0.000 0.452 163 P HA -0.021 nan 4.420 nan 0.000 0.271 163 P C 0.926 178.238 177.300 0.021 0.000 1.216 163 P CA -0.060 63.056 63.100 0.028 0.000 0.771 163 P CB 0.791 32.512 31.700 0.034 0.000 0.864 164 L N 1.605 122.837 121.223 0.015 0.000 2.131 164 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 164 L C 1.038 177.917 176.870 0.015 0.000 1.092 164 L CA 1.574 56.420 54.840 0.011 0.000 0.759 164 L CB -0.188 41.876 42.059 0.008 0.000 0.903 164 L HN 0.455 nan 8.230 nan 0.000 0.435 165 E N 0.126 120.338 120.200 0.019 0.000 2.683 165 E HA 0.240 4.590 4.350 -0.001 0.000 0.224 165 E C -2.279 174.337 176.600 0.028 0.000 1.046 165 E CA -1.920 54.493 56.400 0.022 0.000 0.811 165 E CB 0.878 30.590 29.700 0.020 0.000 1.296 165 E HN 0.066 nan 8.360 nan 0.000 0.421 166 P HA -0.007 nan 4.420 nan 0.000 0.266 166 P C 0.184 177.510 177.300 0.043 0.000 1.195 166 P CA 0.006 63.131 63.100 0.041 0.000 0.768 166 P CB 0.864 32.591 31.700 0.045 0.000 0.838 167 K N 0.423 120.850 120.400 0.045 0.000 2.418 167 K HA 0.086 4.405 4.320 -0.001 0.000 0.195 167 K C 0.797 177.443 176.600 0.077 0.000 1.035 167 K CA 0.487 56.804 56.287 0.050 0.000 1.003 167 K CB 0.132 32.653 32.500 0.036 0.000 0.793 167 K HN 0.649 nan 8.250 nan 0.000 0.494 168 S N -1.269 114.485 115.700 0.090 0.000 2.672 168 S HA 0.269 4.739 4.470 -0.001 0.000 0.271 168 S C -0.570 174.071 174.600 0.067 0.000 1.171 168 S CA -1.053 57.231 58.200 0.140 0.000 0.817 168 S CB 0.871 64.229 63.200 0.263 0.000 1.150 168 S HN -0.058 nan 8.310 nan 0.000 0.478 169 N N 0.033 118.717 118.700 -0.027 0.000 2.276 169 N HA 0.213 4.953 4.740 -0.001 0.000 0.212 169 N C -1.408 173.810 175.510 -0.487 0.000 1.127 169 N CA 0.207 53.060 53.050 -0.328 0.000 0.834 169 N CB -0.165 37.915 38.487 -0.678 0.000 1.014 169 N HN 0.535 nan 8.380 nan 0.000 0.491 170 Y N 0.909 121.213 120.300 0.005 0.000 2.353 170 Y HA 0.455 5.005 4.550 -0.001 0.000 0.340 170 Y C 0.515 176.482 175.900 0.112 0.000 0.972 170 Y CA -0.903 57.262 58.100 0.109 0.000 1.157 170 Y CB 0.993 39.632 38.460 0.298 0.000 1.157 170 Y HN -0.058 nan 8.280 nan 0.000 0.495 171 A N 3.295 126.242 122.820 0.211 0.000 2.327 171 A HA 0.599 4.919 4.320 -0.001 0.000 0.283 171 A C -0.557 177.083 177.584 0.093 0.000 1.127 171 A CA -0.655 51.493 52.037 0.184 0.000 0.810 171 A CB 0.402 19.504 19.000 0.170 0.000 1.066 171 A HN 0.545 nan 8.150 nan 0.000 0.492 172 V N 2.890 122.847 119.914 0.071 0.000 2.508 172 V HA 0.300 4.419 4.120 -0.001 0.000 0.281 172 V C 1.235 177.185 176.094 -0.241 0.000 1.041 172 V CA 0.285 62.576 62.300 -0.016 0.000 1.016 172 V CB 0.688 32.572 31.823 0.101 0.000 0.984 172 V HN 1.110 nan 8.190 nan 0.000 0.478 173 T N 1.909 116.144 114.554 -0.532 0.000 2.816 173 T HA 0.358 4.707 4.350 -0.001 0.000 0.282 173 T C 1.010 175.406 174.700 -0.506 0.000 0.993 173 T CA -0.002 61.444 62.100 -1.090 0.000 0.994 173 T CB 1.296 69.280 68.868 -1.474 0.000 1.025 173 T HN 0.841 nan 8.240 nan 0.000 0.529 174 G N 0.508 109.205 108.800 -0.172 0.000 3.471 174 G HA2 0.438 4.398 3.960 -0.001 0.000 0.254 174 G HA3 0.438 4.398 3.960 -0.001 0.000 0.254 174 G C -0.531 174.293 174.900 -0.127 0.000 1.199 174 G CA -0.287 44.822 45.100 0.015 0.000 1.683 174 G HN 0.677 nan 8.290 nan 0.000 0.625 175 L N 0.292 121.156 121.223 -0.598 0.000 2.470 175 L HA 0.706 5.046 4.340 -0.001 0.000 0.268 175 L C -1.893 174.629 176.870 -0.580 0.000 0.964 175 L CA -1.574 53.035 54.840 -0.384 0.000 0.839 175 L CB 1.418 43.331 42.059 -0.243 0.000 1.276 175 L HN 0.167 nan 8.230 nan 0.000 0.403 176 Y N 4.474 124.713 120.300 -0.101 0.000 2.470 176 Y HA 0.657 5.207 4.550 -0.000 0.000 0.341 176 Y C -1.060 174.528 175.900 -0.520 0.000 1.021 176 Y CA -0.678 57.282 58.100 -0.233 0.000 1.025 176 Y CB 1.937 40.363 38.460 -0.057 0.000 1.266 176 Y HN 0.381 nan 8.280 nan 0.000 0.448 177 F N 2.462 122.146 119.950 -0.443 0.000 2.482 177 F HA 0.637 5.164 4.527 -0.001 0.000 0.331 177 F C -0.868 174.512 175.800 -0.700 0.000 1.115 177 F CA -1.225 56.548 58.000 -0.377 0.000 0.955 177 F CB 1.300 40.167 39.000 -0.222 0.000 1.136 177 F HN 0.357 nan 8.300 nan 0.000 0.452 178 Y N 0.832 121.194 120.300 0.104 0.000 2.545 178 Y HA 0.340 4.890 4.550 -0.000 0.000 0.348 178 Y C -0.097 175.831 175.900 0.046 0.000 1.002 178 Y CA -1.355 56.726 58.100 -0.031 0.000 1.039 178 Y CB 1.501 39.910 38.460 -0.085 0.000 1.271 178 Y HN 0.600 nan 8.280 nan 0.000 0.467 179 D N -0.476 120.064 120.400 0.233 0.000 2.453 179 D HA 0.055 4.695 4.640 -0.001 0.000 0.282 179 D C 0.309 176.720 176.300 0.184 0.000 1.222 179 D CA -0.218 53.894 54.000 0.186 0.000 1.079 179 D CB 0.345 41.243 40.800 0.165 0.000 1.128 179 D HN 0.613 nan 8.370 nan 0.000 0.568 180 Q N -1.277 118.597 119.800 0.123 0.000 2.444 180 Q HA -0.008 4.332 4.340 -0.001 0.000 0.206 180 Q C 1.559 177.588 176.000 0.048 0.000 0.948 180 Q CA 0.330 56.180 55.803 0.078 0.000 0.946 180 Q CB 0.055 28.823 28.738 0.049 0.000 1.027 180 Q HN 0.465 nan 8.270 nan 0.000 0.513 181 Q N -0.436 119.405 119.800 0.070 0.000 2.389 181 Q HA -0.049 4.291 4.340 -0.001 0.000 0.204 181 Q C 2.062 177.991 176.000 -0.118 0.000 0.944 181 Q CA 0.451 56.230 55.803 -0.040 0.000 0.908 181 Q CB 0.225 28.887 28.738 -0.126 0.000 1.002 181 Q HN 0.199 nan 8.270 nan 0.000 0.493 182 V N 0.048 119.909 119.914 -0.088 0.000 2.358 182 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 182 V C 2.020 177.913 176.094 -0.335 0.000 1.047 182 V CA 1.414 63.498 62.300 -0.360 0.000 1.035 182 V CB -0.097 31.202 31.823 -0.873 0.000 0.658 182 V HN 0.173 nan 8.190 nan 0.000 0.452 183 V N 0.597 120.416 119.914 -0.159 0.000 2.287 183 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 183 V C 2.352 178.410 176.094 -0.060 0.000 1.053 183 V CA 2.527 64.803 62.300 -0.040 0.000 1.027 183 V CB -0.794 31.057 31.823 0.046 0.000 0.646 183 V HN 0.605 nan 8.190 nan 0.000 0.447 184 D N -0.321 120.033 120.400 -0.077 0.000 2.178 184 D HA -0.063 4.577 4.640 -0.001 0.000 0.202 184 D C 2.043 178.281 176.300 -0.104 0.000 0.974 184 D CA 1.045 55.000 54.000 -0.075 0.000 0.841 184 D CB -0.137 40.622 40.800 -0.069 0.000 0.953 184 D HN 0.405 nan 8.370 nan 0.000 0.478 185 I N 1.099 121.573 120.570 -0.160 0.000 2.226 185 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 185 I C 2.411 178.449 176.117 -0.132 0.000 1.100 185 I CA 1.055 62.249 61.300 -0.177 0.000 1.374 185 I CB -0.143 37.695 38.000 -0.270 0.000 1.057 185 I HN -0.072 nan 8.210 nan 0.000 0.413 186 A N 0.598 123.337 122.820 -0.134 0.000 1.969 186 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 186 A C 2.343 179.908 177.584 -0.032 0.000 1.169 186 A CA 1.146 53.139 52.037 -0.073 0.000 0.635 186 A CB -0.493 18.494 19.000 -0.021 0.000 0.810 186 A HN 0.307 nan 8.150 nan 0.000 0.445 187 R N -0.292 120.189 120.500 -0.032 0.000 2.152 187 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 187 R C 0.592 176.877 176.300 -0.025 0.000 1.117 187 R CA 1.341 57.430 56.100 -0.018 0.000 0.981 187 R CB -0.184 30.106 30.300 -0.017 0.000 0.870 187 R HN 0.412 nan 8.270 nan 0.000 0.451 188 D N 0.171 120.547 120.400 -0.039 0.000 2.339 188 D HA 0.069 4.709 4.640 -0.001 0.000 0.217 188 D C 0.393 176.673 176.300 -0.033 0.000 1.050 188 D CA 0.276 54.254 54.000 -0.037 0.000 0.856 188 D CB 0.209 40.980 40.800 -0.048 0.000 0.922 188 D HN 0.101 nan 8.370 nan 0.000 0.518 189 L N 0.981 122.185 121.223 -0.032 0.000 2.467 189 L HA 0.130 4.470 4.340 -0.001 0.000 0.270 189 L C 0.863 177.725 176.870 -0.014 0.000 1.205 189 L CA 0.078 54.903 54.840 -0.024 0.000 0.828 189 L CB 0.489 42.535 42.059 -0.021 0.000 1.101 189 L HN -0.331 nan 8.230 nan 0.000 0.479 190 K N 1.602 121.995 120.400 -0.011 0.000 2.281 190 K HA 0.525 4.844 4.320 -0.001 0.000 0.242 190 K C -2.427 174.171 176.600 -0.003 0.000 0.971 190 K CA -2.125 54.158 56.287 -0.006 0.000 0.834 190 K CB 1.219 33.715 32.500 -0.007 0.000 1.181 190 K HN 0.185 nan 8.250 nan 0.000 0.435 191 P HA -0.003 nan 4.420 nan 0.000 0.266 191 P C 0.009 177.310 177.300 0.002 0.000 1.195 191 P CA 0.042 63.144 63.100 0.002 0.000 0.768 191 P CB 0.478 32.180 31.700 0.003 0.000 0.838 192 S N 3.423 119.126 115.700 0.005 0.000 2.641 192 S HA 0.281 4.750 4.470 -0.001 0.000 0.261 192 S C -1.564 173.039 174.600 0.005 0.000 1.257 192 S CA -0.838 57.365 58.200 0.006 0.000 0.983 192 S CB -0.413 62.793 63.200 0.010 0.000 0.990 192 S HN 0.248 nan 8.310 nan 0.000 0.572 193 P HA 0.078 nan 4.420 nan 0.000 0.228 193 P C 0.831 178.133 177.300 0.004 0.000 1.151 193 P CA 0.834 63.937 63.100 0.004 0.000 0.770 193 P CB -0.011 31.692 31.700 0.005 0.000 0.786 194 R N -1.535 118.969 120.500 0.005 0.000 2.317 194 R HA 0.269 4.609 4.340 -0.001 0.000 0.208 194 R C 1.170 177.472 176.300 0.004 0.000 0.914 194 R CA 0.635 56.738 56.100 0.004 0.000 1.060 194 R CB -0.309 29.995 30.300 0.006 0.000 1.015 194 R HN 0.124 nan 8.270 nan 0.000 0.498 195 G N 1.186 109.988 108.800 0.005 0.000 2.137 195 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.237 195 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.237 195 G C -0.379 174.525 174.900 0.006 0.000 1.002 195 G CA -0.079 45.024 45.100 0.004 0.000 0.702 195 G HN 0.216 nan 8.290 nan 0.000 0.515 196 E N -0.711 119.494 120.200 0.008 0.000 2.312 196 E HA 0.583 4.933 4.350 -0.001 0.000 0.267 196 E C 0.150 176.756 176.600 0.011 0.000 0.894 196 E CA -0.956 55.451 56.400 0.011 0.000 0.773 196 E CB 1.494 31.204 29.700 0.015 0.000 1.241 196 E HN 0.220 nan 8.360 nan 0.000 0.432 197 L N 2.263 123.493 121.223 0.012 0.000 2.283 197 L HA 0.188 4.528 4.340 -0.001 0.000 0.287 197 L C 0.464 177.342 176.870 0.014 0.000 1.073 197 L CA -0.229 54.617 54.840 0.011 0.000 0.822 197 L CB 0.247 42.313 42.059 0.012 0.000 1.186 197 L HN 0.113 nan 8.230 nan 0.000 0.436 198 E N 2.906 123.113 120.200 0.011 0.000 2.197 198 E HA 0.087 4.437 4.350 -0.001 0.000 0.281 198 E C 0.773 177.375 176.600 0.004 0.000 0.995 198 E CA -0.427 55.983 56.400 0.016 0.000 0.808 198 E CB 2.604 32.317 29.700 0.022 0.000 1.093 198 E HN 0.469 nan 8.360 nan 0.000 0.394 199 I N 2.761 123.326 120.570 -0.007 0.000 2.493 199 I HA -0.233 3.937 4.170 -0.001 0.000 0.254 199 I C 1.873 177.986 176.117 -0.007 0.000 1.160 199 I CA 1.565 62.826 61.300 -0.064 0.000 1.445 199 I CB 0.013 37.874 38.000 -0.232 0.000 1.086 199 I HN 0.452 nan 8.210 nan 0.000 0.433 200 T N 0.226 114.804 114.554 0.041 0.000 2.833 200 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 200 T C 1.489 176.220 174.700 0.052 0.000 1.054 200 T CA 1.620 63.762 62.100 0.071 0.000 1.135 200 T CB -0.293 68.623 68.868 0.080 0.000 0.869 200 T HN 0.359 nan 8.240 nan 0.000 0.466 201 D N 0.589 121.006 120.400 0.028 0.000 2.149 201 D HA -0.015 4.625 4.640 -0.001 0.000 0.201 201 D C 2.244 178.550 176.300 0.011 0.000 0.972 201 D CA 0.455 54.464 54.000 0.015 0.000 0.835 201 D CB -0.465 40.335 40.800 -0.000 0.000 0.966 201 D HN 0.185 nan 8.370 nan 0.000 0.476 202 V N 1.664 121.578 119.914 -0.001 0.000 2.255 202 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 202 V C 2.032 178.218 176.094 0.155 0.000 1.051 202 V CA 1.583 63.880 62.300 -0.005 0.000 1.018 202 V CB -0.440 31.315 31.823 -0.114 0.000 0.641 202 V HN 0.183 nan 8.190 nan 0.000 0.445 203 N N -0.058 118.744 118.700 0.170 0.000 2.166 203 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 203 N C 1.960 177.575 175.510 0.174 0.000 1.019 203 N CA 1.314 54.499 53.050 0.225 0.000 0.856 203 N CB -0.461 38.130 38.487 0.173 0.000 0.993 203 N HN 0.444 nan 8.380 nan 0.000 0.426 204 R N 0.801 121.362 120.500 0.101 0.000 2.115 204 R HA 0.019 4.358 4.340 -0.001 0.000 0.230 204 R C 1.981 178.314 176.300 0.055 0.000 1.111 204 R CA 1.129 57.266 56.100 0.063 0.000 0.976 204 R CB -0.100 30.220 30.300 0.033 0.000 0.870 204 R HN 0.167 nan 8.270 nan 0.000 0.445 205 A N 0.087 122.931 122.820 0.039 0.000 1.883 205 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 205 A C 1.885 179.450 177.584 -0.030 0.000 1.186 205 A CA 1.308 53.325 52.037 -0.034 0.000 0.624 205 A CB -0.873 18.057 19.000 -0.117 0.000 0.822 205 A HN 0.470 nan 8.150 nan 0.000 0.444 206 Y N -0.863 119.437 120.300 -0.001 0.000 2.165 206 Y HA -0.188 4.361 4.550 -0.000 0.000 0.286 206 Y C 2.295 178.196 175.900 0.002 0.000 1.155 206 Y CA 1.512 59.618 58.100 0.010 0.000 1.164 206 Y CB -0.406 38.080 38.460 0.044 0.000 0.978 206 Y HN 0.358 nan 8.280 nan 0.000 0.513 207 L N 0.622 121.942 121.223 0.162 0.000 2.042 207 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 207 L C 1.912 178.809 176.870 0.046 0.000 1.076 207 L CA 1.906 56.793 54.840 0.078 0.000 0.749 207 L CB -0.596 41.490 42.059 0.046 0.000 0.893 207 L HN 0.206 nan 8.230 nan 0.000 0.432 208 E N -0.723 119.496 120.200 0.032 0.000 2.265 208 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 208 E C 1.871 178.474 176.600 0.005 0.000 0.996 208 E CA 0.940 57.346 56.400 0.009 0.000 0.832 208 E CB -0.055 29.642 29.700 -0.006 0.000 0.756 208 E HN 0.503 nan 8.360 nan 0.000 0.491 209 R N -0.635 119.871 120.500 0.011 0.000 2.334 209 R HA 0.115 4.455 4.340 -0.001 0.000 0.216 209 R C 0.772 177.088 176.300 0.027 0.000 0.905 209 R CA 0.420 56.524 56.100 0.006 0.000 1.064 209 R CB 0.763 31.054 30.300 -0.015 0.000 1.046 209 R HN 0.163 nan 8.270 nan 0.000 0.508 210 G N 1.660 110.482 108.800 0.037 0.000 2.221 210 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.265 210 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.265 210 G C 0.278 175.209 174.900 0.052 0.000 1.041 210 G CA 0.213 45.335 45.100 0.036 0.000 0.807 210 G HN 0.443 nan 8.290 nan 0.000 0.502 211 Q N -1.503 118.355 119.800 0.095 0.000 2.135 211 Q HA 0.424 4.763 4.340 -0.001 0.000 0.222 211 Q C 0.234 176.308 176.000 0.122 0.000 0.808 211 Q CA -0.405 55.479 55.803 0.134 0.000 1.049 211 Q CB 1.094 29.966 28.738 0.224 0.000 1.168 211 Q HN 0.436 nan 8.270 nan 0.000 0.483 212 L N 0.970 122.235 121.223 0.069 0.000 2.280 212 L HA 0.415 4.755 4.340 -0.001 0.000 0.287 212 L C -0.552 176.284 176.870 -0.057 0.000 1.023 212 L CA -0.140 54.691 54.840 -0.014 0.000 0.819 212 L CB 1.823 43.897 42.059 0.025 0.000 1.212 212 L HN -0.144 nan 8.230 nan 0.000 0.420 213 S N 4.575 120.200 115.700 -0.124 0.000 2.422 213 S HA 0.567 5.037 4.470 -0.001 0.000 0.298 213 S C -0.639 173.854 174.600 -0.179 0.000 1.118 213 S CA -0.607 57.512 58.200 -0.136 0.000 1.083 213 S CB 0.490 63.586 63.200 -0.173 0.000 0.971 213 S HN 0.447 nan 8.310 nan 0.000 0.478 214 V N 6.448 126.302 119.914 -0.101 0.000 2.311 214 V HA 0.435 4.555 4.120 -0.001 0.000 0.275 214 V C -0.149 175.911 176.094 -0.056 0.000 1.022 214 V CA -0.690 61.564 62.300 -0.077 0.000 0.830 214 V CB 1.117 32.968 31.823 0.048 0.000 1.012 214 V HN 0.769 nan 8.190 nan 0.000 0.452 215 E N 4.098 124.204 120.200 -0.156 0.000 2.191 215 E HA 0.436 4.786 4.350 -0.001 0.000 0.278 215 E C -0.406 176.256 176.600 0.102 0.000 0.972 215 E CA -0.820 55.554 56.400 -0.043 0.000 0.804 215 E CB 2.381 32.048 29.700 -0.054 0.000 1.110 215 E HN 0.337 nan 8.360 nan 0.000 0.394 216 I N 2.707 123.329 120.570 0.087 0.000 2.556 216 I HA 0.076 4.245 4.170 -0.001 0.000 0.284 216 I C 0.687 176.954 176.117 0.250 0.000 1.114 216 I CA 0.058 61.439 61.300 0.134 0.000 1.418 216 I CB 0.015 38.024 38.000 0.016 0.000 1.394 216 I HN 0.442 nan 8.210 nan 0.000 0.552 217 M N 6.205 126.007 119.600 0.337 0.000 2.055 217 M HA 0.448 4.927 4.480 -0.001 0.000 0.347 217 M C 0.436 177.041 176.300 0.510 0.000 1.123 217 M CA -0.371 55.148 55.300 0.365 0.000 1.035 217 M CB 0.678 33.437 32.600 0.266 0.000 1.484 217 M HN 0.700 nan 8.290 nan 0.000 0.428 218 G N 3.699 112.810 108.800 0.518 0.000 2.667 218 G HA2 0.120 4.080 3.960 -0.001 0.000 0.250 218 G HA3 0.120 4.080 3.960 -0.001 0.000 0.250 218 G C 0.708 175.793 174.900 0.309 0.000 1.212 218 G CA -0.650 44.652 45.100 0.336 0.000 0.874 218 G HN 0.978 nan 8.290 nan 0.000 0.561 219 R N -0.245 120.315 120.500 0.101 0.000 2.241 219 R HA -0.030 4.310 4.340 -0.001 0.000 0.224 219 R C 1.991 178.351 176.300 0.100 0.000 1.101 219 R CA 1.292 57.402 56.100 0.015 0.000 0.995 219 R CB -0.499 29.769 30.300 -0.053 0.000 0.870 219 R HN 0.492 nan 8.270 nan 0.000 0.463 220 G N 0.329 109.172 108.800 0.071 0.000 2.471 220 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 220 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 220 G C -0.001 174.904 174.900 0.008 0.000 1.125 220 G CA 0.092 45.189 45.100 -0.005 0.000 0.775 220 G HN 0.275 nan 8.290 nan 0.000 0.548 221 Y N 0.084 120.526 120.300 0.236 0.000 2.307 221 Y HA 0.521 5.070 4.550 -0.000 0.000 0.324 221 Y C 0.563 176.649 175.900 0.310 0.000 1.238 221 Y CA -0.709 57.529 58.100 0.230 0.000 1.280 221 Y CB 1.464 40.053 38.460 0.216 0.000 1.248 221 Y HN 0.092 nan 8.280 nan 0.000 0.508 222 A N 2.610 125.653 122.820 0.373 0.000 2.276 222 A HA 0.407 4.727 4.320 -0.001 0.000 0.316 222 A C -1.837 175.706 177.584 -0.069 0.000 1.229 222 A CA -0.424 51.689 52.037 0.126 0.000 0.851 222 A CB -0.014 18.912 19.000 -0.123 0.000 1.165 222 A HN 0.770 nan 8.150 nan 0.000 0.513 223 W N 5.008 125.974 121.300 -0.557 0.000 2.424 223 W HA 0.633 5.292 4.660 -0.001 0.000 0.318 223 W C -1.918 174.232 176.519 -0.616 0.000 1.016 223 W CA -0.968 55.866 57.345 -0.852 0.000 1.268 223 W CB 0.781 29.440 29.460 -1.334 0.000 1.297 223 W HN 0.540 nan 8.180 nan 0.000 0.428 224 L N 5.702 126.358 121.223 -0.945 0.000 2.342 224 L HA 0.462 4.802 4.340 -0.001 0.000 0.271 224 L C -0.455 175.919 176.870 -0.827 0.000 1.008 224 L CA -1.013 53.331 54.840 -0.825 0.000 0.818 224 L CB 1.946 43.669 42.059 -0.560 0.000 1.296 224 L HN 0.260 nan 8.230 nan 0.000 0.427 225 D N 0.632 120.642 120.400 -0.649 0.000 2.408 225 D HA 0.210 4.850 4.640 -0.001 0.000 0.243 225 D C 0.252 176.409 176.300 -0.239 0.000 1.075 225 D CA -0.315 53.448 54.000 -0.396 0.000 0.832 225 D CB 1.947 42.560 40.800 -0.313 0.000 1.162 225 D HN 0.608 nan 8.370 nan 0.000 0.515 226 T N 0.424 114.880 114.554 -0.162 0.000 3.264 226 T HA 0.329 4.679 4.350 -0.001 0.000 0.257 226 T C 1.236 175.897 174.700 -0.066 0.000 0.976 226 T CA -0.450 61.581 62.100 -0.116 0.000 0.908 226 T CB 0.100 68.897 68.868 -0.118 0.000 1.082 226 T HN 0.308 nan 8.240 nan 0.000 0.567 227 G N 1.646 110.403 108.800 -0.072 0.000 3.314 227 G HA2 0.366 4.326 3.960 -0.001 0.000 0.238 227 G HA3 0.366 4.326 3.960 -0.001 0.000 0.238 227 G C 0.430 175.262 174.900 -0.113 0.000 1.184 227 G CA 0.071 45.132 45.100 -0.065 0.000 0.806 227 G HN 0.722 nan 8.290 nan 0.000 0.536 228 T N -4.823 109.658 114.554 -0.121 0.000 2.906 228 T HA 0.379 4.728 4.350 -0.001 0.000 0.295 228 T C 0.844 175.473 174.700 -0.119 0.000 1.075 228 T CA -0.716 61.272 62.100 -0.186 0.000 1.005 228 T CB 1.768 70.548 68.868 -0.147 0.000 1.136 228 T HN 0.037 nan 8.240 nan 0.000 0.498 229 H N 1.095 120.151 119.070 -0.023 0.000 2.290 229 H HA -0.071 4.484 4.556 -0.001 0.000 0.298 229 H C 1.561 176.875 175.328 -0.023 0.000 1.087 229 H CA 2.102 58.140 56.048 -0.017 0.000 1.291 229 H CB -0.360 29.397 29.762 -0.009 0.000 1.369 229 H HN 0.673 nan 8.280 nan 0.000 0.492 230 D N 0.288 120.740 120.400 0.088 0.000 2.097 230 D HA -0.130 4.510 4.640 -0.001 0.000 0.195 230 D C 2.367 178.662 176.300 -0.007 0.000 0.989 230 D CA 1.807 55.826 54.000 0.032 0.000 0.827 230 D CB -0.415 40.391 40.800 0.010 0.000 0.966 230 D HN 0.434 nan 8.370 nan 0.000 0.456 231 S N 0.494 116.170 115.700 -0.039 0.000 2.399 231 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 231 S C 2.020 176.574 174.600 -0.077 0.000 1.022 231 S CA 0.460 58.613 58.200 -0.077 0.000 0.983 231 S CB -0.469 62.662 63.200 -0.116 0.000 0.803 231 S HN 0.161 nan 8.310 nan 0.000 0.480 232 L N 1.437 122.635 121.223 -0.040 0.000 2.046 232 L HA 0.127 4.466 4.340 -0.001 0.000 0.208 232 L C 2.289 179.150 176.870 -0.014 0.000 1.077 232 L CA 1.537 56.361 54.840 -0.027 0.000 0.747 232 L CB -0.763 41.307 42.059 0.018 0.000 0.896 232 L HN 0.371 nan 8.230 nan 0.000 0.432 233 L N -0.847 120.378 121.223 0.004 0.000 2.046 233 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 233 L C 2.552 179.419 176.870 -0.004 0.000 1.077 233 L CA 1.485 56.330 54.840 0.009 0.000 0.747 233 L CB -0.593 41.474 42.059 0.014 0.000 0.896 233 L HN 0.347 nan 8.230 nan 0.000 0.432 234 E N 0.065 120.252 120.200 -0.020 0.000 2.077 234 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 234 E C 2.291 178.877 176.600 -0.024 0.000 0.989 234 E CA 1.194 57.580 56.400 -0.023 0.000 0.800 234 E CB -0.145 29.528 29.700 -0.045 0.000 0.746 234 E HN 0.500 nan 8.360 nan 0.000 0.452 235 A N 1.130 123.905 122.820 -0.075 0.000 1.902 235 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 235 A C 2.410 179.977 177.584 -0.029 0.000 1.181 235 A CA 1.740 53.714 52.037 -0.105 0.000 0.623 235 A CB -1.070 17.816 19.000 -0.190 0.000 0.818 235 A HN 0.367 nan 8.150 nan 0.000 0.443 236 G N -0.910 107.883 108.800 -0.012 0.000 2.421 236 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 236 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 236 G C 1.616 176.495 174.900 -0.036 0.000 1.171 236 G CA 1.308 46.430 45.100 0.036 0.000 0.775 236 G HN 0.561 nan 8.290 nan 0.000 0.543 237 Q N -0.324 119.456 119.800 -0.033 0.000 2.167 237 Q HA -0.021 4.319 4.340 -0.001 0.000 0.202 237 Q C 2.009 177.961 176.000 -0.080 0.000 0.970 237 Q CA 1.098 56.850 55.803 -0.084 0.000 0.855 237 Q CB -0.532 28.184 28.738 -0.036 0.000 0.911 237 Q HN 0.451 nan 8.270 nan 0.000 0.438 238 F N -0.180 119.678 119.950 -0.153 0.000 2.102 238 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 238 F C 1.614 177.298 175.800 -0.193 0.000 1.105 238 F CA 1.288 59.198 58.000 -0.149 0.000 1.239 238 F CB -0.101 38.822 39.000 -0.127 0.000 0.991 238 F HN 0.110 nan 8.300 nan 0.000 0.474 239 I N 0.628 121.192 120.570 -0.011 0.000 2.226 239 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 239 I C 2.741 178.688 176.117 -0.282 0.000 1.100 239 I CA 1.473 62.716 61.300 -0.096 0.000 1.374 239 I CB -2.153 35.898 38.000 0.085 0.000 1.057 239 I HN 0.238 nan 8.210 nan 0.000 0.413 240 A N 0.355 122.846 122.820 -0.549 0.000 1.933 240 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 240 A C 2.447 179.755 177.584 -0.460 0.000 1.175 240 A CA 2.354 53.823 52.037 -0.946 0.000 0.628 240 A CB -1.028 17.209 19.000 -1.272 0.000 0.814 240 A HN 0.401 nan 8.150 nan 0.000 0.444 241 T N 0.402 114.741 114.554 -0.359 0.000 2.737 241 T HA -0.069 4.281 4.350 -0.001 0.000 0.265 241 T C 1.825 176.371 174.700 -0.256 0.000 1.038 241 T CA 1.496 63.432 62.100 -0.273 0.000 1.144 241 T CB -0.378 68.329 68.868 -0.269 0.000 0.866 241 T HN 0.374 nan 8.240 nan 0.000 0.434 242 L N 0.655 121.681 121.223 -0.327 0.000 2.017 242 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 242 L C 2.743 179.520 176.870 -0.156 0.000 1.073 242 L CA 1.468 56.151 54.840 -0.262 0.000 0.745 242 L CB -0.555 41.287 42.059 -0.362 0.000 0.894 242 L HN 0.318 nan 8.230 nan 0.000 0.432 243 E N -0.074 120.037 120.200 -0.148 0.000 2.072 243 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 243 E C 1.852 178.423 176.600 -0.048 0.000 0.985 243 E CA 0.981 57.339 56.400 -0.070 0.000 0.801 243 E CB -0.126 29.573 29.700 -0.003 0.000 0.750 243 E HN 0.470 nan 8.360 nan 0.000 0.452 244 N N 0.756 119.415 118.700 -0.069 0.000 2.331 244 N HA -0.104 4.635 4.740 -0.001 0.000 0.180 244 N C 1.788 177.275 175.510 -0.039 0.000 1.019 244 N CA 0.620 53.647 53.050 -0.040 0.000 0.881 244 N CB -0.036 38.419 38.487 -0.053 0.000 0.972 244 N HN 0.008 nan 8.380 nan 0.000 0.435 245 R N 1.486 121.950 120.500 -0.059 0.000 2.073 245 R HA 0.064 4.403 4.340 -0.001 0.000 0.229 245 R C 1.809 178.099 176.300 -0.016 0.000 1.120 245 R CA 1.499 57.573 56.100 -0.043 0.000 0.967 245 R CB -0.223 30.040 30.300 -0.061 0.000 0.862 245 R HN 0.267 nan 8.270 nan 0.000 0.436 246 Q N -1.468 118.324 119.800 -0.012 0.000 2.339 246 Q HA 0.202 4.542 4.340 -0.001 0.000 0.205 246 Q C 0.703 176.725 176.000 0.038 0.000 0.925 246 Q CA 0.630 56.445 55.803 0.019 0.000 0.898 246 Q CB 0.571 29.329 28.738 0.034 0.000 1.013 246 Q HN 0.588 nan 8.270 nan 0.000 0.504 247 G N 1.175 109.991 108.800 0.028 0.000 2.160 247 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 247 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 247 G C -0.129 174.835 174.900 0.106 0.000 1.008 247 G CA 0.268 45.401 45.100 0.055 0.000 0.724 247 G HN 0.192 nan 8.290 nan 0.000 0.514 248 L N -1.055 120.208 121.223 0.066 0.000 2.319 248 L HA 0.673 5.013 4.340 -0.001 0.000 0.267 248 L C 0.353 177.145 176.870 -0.129 0.000 1.011 248 L CA -1.165 53.740 54.840 0.109 0.000 0.818 248 L CB 1.841 43.996 42.059 0.159 0.000 1.316 248 L HN -0.049 nan 8.230 nan 0.000 0.432 249 K N 0.826 121.038 120.400 -0.313 0.000 2.207 249 K HA 0.556 4.876 4.320 -0.001 0.000 0.255 249 K C -1.175 175.409 176.600 -0.026 0.000 0.941 249 K CA -0.803 55.293 56.287 -0.319 0.000 0.825 249 K CB 2.635 34.688 32.500 -0.745 0.000 1.119 249 K HN 0.194 nan 8.250 nan 0.000 0.430 250 V N 1.955 121.897 119.914 0.047 0.000 2.498 250 V HA 0.234 4.354 4.120 -0.001 0.000 0.279 250 V C 0.550 176.707 176.094 0.105 0.000 1.048 250 V CA 0.084 62.481 62.300 0.161 0.000 0.967 250 V CB 0.758 32.675 31.823 0.158 0.000 0.988 250 V HN 1.050 nan 8.190 nan 0.000 0.473 251 A N 3.267 126.163 122.820 0.127 0.000 2.846 251 A HA -0.206 4.114 4.320 -0.001 0.000 0.287 251 A C 0.533 178.096 177.584 -0.034 0.000 1.469 251 A CA 0.580 52.618 52.037 0.001 0.000 0.757 251 A CB -1.938 16.942 19.000 -0.200 0.000 1.033 251 A HN 1.446 nan 8.150 nan 0.000 0.516 252 C N 0.501 119.811 119.300 0.017 0.000 2.256 252 C HA 0.606 5.065 4.460 -0.001 0.000 0.333 252 C C -0.102 174.792 174.990 -0.159 0.000 1.183 252 C CA -1.328 57.705 59.018 0.026 0.000 1.692 252 C CB -0.235 27.513 27.740 0.014 0.000 2.274 252 C HN 0.503 nan 8.230 nan 0.000 0.509 253 P HA -0.118 nan 4.420 nan 0.000 0.216 253 P C 1.162 178.092 177.300 -0.617 0.000 1.150 253 P CA 1.573 64.294 63.100 -0.631 0.000 0.837 253 P CB 0.213 31.173 31.700 -1.234 0.000 0.786 254 E N -0.253 119.542 120.200 -0.676 0.000 2.077 254 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 254 E C 2.068 178.566 176.600 -0.169 0.000 0.989 254 E CA 1.169 57.312 56.400 -0.428 0.000 0.800 254 E CB -0.681 28.876 29.700 -0.239 0.000 0.746 254 E HN 0.423 nan 8.360 nan 0.000 0.452 255 E N 0.586 120.708 120.200 -0.130 0.000 2.038 255 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 255 E C 2.014 178.593 176.600 -0.035 0.000 1.000 255 E CA 1.262 57.636 56.400 -0.043 0.000 0.803 255 E CB -0.131 29.568 29.700 -0.001 0.000 0.750 255 E HN 0.246 nan 8.360 nan 0.000 0.448 256 I N 0.988 121.504 120.570 -0.090 0.000 2.286 256 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 256 I C 2.587 178.580 176.117 -0.206 0.000 1.115 256 I CA 0.985 62.202 61.300 -0.138 0.000 1.392 256 I CB -0.319 37.613 38.000 -0.114 0.000 1.065 256 I HN 0.208 nan 8.210 nan 0.000 0.418 257 A N 0.171 122.932 122.820 -0.098 0.000 1.902 257 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 257 A C 2.308 179.901 177.584 0.015 0.000 1.181 257 A CA 1.552 53.604 52.037 0.026 0.000 0.623 257 A CB -0.997 18.127 19.000 0.208 0.000 0.818 257 A HN 0.502 nan 8.150 nan 0.000 0.443 258 Y N 0.658 120.900 120.300 -0.097 0.000 2.181 258 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 258 Y C 2.451 178.262 175.900 -0.148 0.000 1.146 258 Y CA 1.938 59.984 58.100 -0.090 0.000 1.164 258 Y CB -0.346 38.059 38.460 -0.091 0.000 0.982 258 Y HN 0.257 nan 8.280 nan 0.000 0.515 259 R N -0.360 119.985 120.500 -0.258 0.000 2.148 259 R HA -0.119 4.220 4.340 -0.001 0.000 0.227 259 R C 1.830 177.885 176.300 -0.409 0.000 1.103 259 R CA 1.338 57.219 56.100 -0.366 0.000 0.983 259 R CB -0.153 30.002 30.300 -0.242 0.000 0.874 259 R HN 0.486 nan 8.270 nan 0.000 0.451 260 Q N 0.358 119.850 119.800 -0.513 0.000 2.403 260 Q HA 0.044 4.384 4.340 -0.001 0.000 0.203 260 Q C 0.083 175.758 176.000 -0.541 0.000 0.932 260 Q CA 0.232 55.601 55.803 -0.723 0.000 0.945 260 Q CB 0.563 28.387 28.738 -1.525 0.000 1.045 260 Q HN 0.238 nan 8.270 nan 0.000 0.511 261 K N -1.179 119.030 120.400 -0.319 0.000 3.339 261 K HA -0.158 4.161 4.320 -0.001 0.000 0.299 261 K C 0.155 176.859 176.600 0.174 0.000 1.270 261 K CA 0.708 56.942 56.287 -0.088 0.000 0.875 261 K CB -1.490 30.971 32.500 -0.066 0.000 1.298 261 K HN 0.272 nan 8.250 nan 0.000 0.485 262 W N 0.994 122.307 121.300 0.021 0.000 2.584 262 W HA 0.180 4.840 4.660 -0.000 0.000 0.264 262 W C 1.431 178.001 176.519 0.086 0.000 1.264 262 W CA 0.591 57.968 57.345 0.053 0.000 1.306 262 W CB -0.231 29.267 29.460 0.063 0.000 1.110 262 W HN 0.269 nan 8.180 nan 0.000 0.606 263 I N -0.885 119.878 120.570 0.322 0.000 2.828 263 I HA 0.460 4.630 4.170 -0.001 0.000 0.302 263 I C -0.412 175.866 176.117 0.269 0.000 1.101 263 I CA -1.230 60.227 61.300 0.262 0.000 1.031 263 I CB 2.123 40.279 38.000 0.259 0.000 1.231 263 I HN -0.289 nan 8.210 nan 0.000 0.427 264 D N 3.714 124.248 120.400 0.223 0.000 2.437 264 D HA 0.508 5.147 4.640 -0.001 0.000 0.259 264 D C 1.077 177.519 176.300 0.238 0.000 1.118 264 D CA -0.340 53.807 54.000 0.244 0.000 1.017 264 D CB 1.398 42.286 40.800 0.147 0.000 1.120 264 D HN 0.702 nan 8.370 nan 0.000 0.541 265 A N 0.230 123.206 122.820 0.260 0.000 1.917 265 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 265 A C 2.156 179.720 177.584 -0.034 0.000 1.182 265 A CA 2.798 54.861 52.037 0.042 0.000 0.633 265 A CB -1.431 17.628 19.000 0.097 0.000 0.819 265 A HN 0.726 nan 8.150 nan 0.000 0.448 266 A N -0.909 121.926 122.820 0.025 0.000 1.902 266 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 266 A C 2.129 179.722 177.584 0.015 0.000 1.181 266 A CA 1.701 53.746 52.037 0.015 0.000 0.623 266 A CB -0.533 18.486 19.000 0.033 0.000 0.818 266 A HN 0.677 nan 8.150 nan 0.000 0.443 267 Q N -1.203 118.621 119.800 0.040 0.000 2.079 267 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 267 Q C 2.079 178.101 176.000 0.037 0.000 0.974 267 Q CA 1.300 57.141 55.803 0.063 0.000 0.840 267 Q CB -0.317 28.486 28.738 0.107 0.000 0.898 267 Q HN 0.548 nan 8.270 nan 0.000 0.430 268 L N 1.366 122.569 121.223 -0.033 0.000 2.079 268 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 268 L C 2.124 178.936 176.870 -0.097 0.000 1.081 268 L CA 1.904 56.671 54.840 -0.122 0.000 0.752 268 L CB -0.437 41.376 42.059 -0.411 0.000 0.896 268 L HN 0.214 nan 8.230 nan 0.000 0.433 269 E N -0.538 119.606 120.200 -0.092 0.000 2.051 269 E HA -0.303 4.046 4.350 -0.001 0.000 0.192 269 E C 2.270 178.865 176.600 -0.009 0.000 0.991 269 E CA 1.377 57.741 56.400 -0.060 0.000 0.799 269 E CB -0.140 29.530 29.700 -0.050 0.000 0.748 269 E HN 0.486 nan 8.360 nan 0.000 0.449 270 K N 0.242 120.650 120.400 0.013 0.000 2.152 270 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 270 K C 2.078 178.716 176.600 0.064 0.000 1.048 270 K CA 1.095 57.405 56.287 0.038 0.000 0.933 270 K CB -0.029 32.498 32.500 0.045 0.000 0.721 270 K HN 0.184 nan 8.250 nan 0.000 0.447 271 L N -0.105 121.168 121.223 0.084 0.000 2.156 271 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 271 L C 2.522 179.470 176.870 0.130 0.000 1.095 271 L CA 0.912 55.838 54.840 0.143 0.000 0.770 271 L CB -0.432 41.748 42.059 0.202 0.000 0.914 271 L HN 0.224 nan 8.230 nan 0.000 0.439 272 A N 0.243 123.108 122.820 0.075 0.000 1.969 272 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 272 A C 2.568 180.196 177.584 0.074 0.000 1.169 272 A CA 1.408 53.489 52.037 0.072 0.000 0.635 272 A CB -0.558 18.446 19.000 0.007 0.000 0.810 272 A HN 0.364 nan 8.150 nan 0.000 0.445 273 A N 0.928 123.781 122.820 0.055 0.000 1.859 273 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 273 A C 0.286 177.903 177.584 0.055 0.000 1.209 273 A CA 2.048 54.112 52.037 0.046 0.000 0.639 273 A CB -1.890 17.132 19.000 0.037 0.000 0.835 273 A HN 0.504 nan 8.150 nan 0.000 0.450 274 P HA 0.027 nan 4.420 nan 0.000 0.239 274 P C 0.556 177.899 177.300 0.070 0.000 1.184 274 P CA 0.787 63.923 63.100 0.059 0.000 0.760 274 P CB -0.034 31.702 31.700 0.060 0.000 0.884 275 L N -1.673 119.606 121.223 0.094 0.000 2.858 275 L HA 0.326 4.666 4.340 -0.001 0.000 0.251 275 L C 2.222 179.156 176.870 0.107 0.000 1.149 275 L CA 0.069 54.979 54.840 0.117 0.000 0.955 275 L CB -0.159 42.019 42.059 0.199 0.000 1.289 275 L HN -0.178 nan 8.230 nan 0.000 0.542 276 A N 0.369 123.235 122.820 0.078 0.000 2.070 276 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 276 A C 1.979 179.594 177.584 0.053 0.000 1.159 276 A CA 1.252 53.326 52.037 0.061 0.000 0.656 276 A CB -0.207 18.818 19.000 0.042 0.000 0.800 276 A HN 0.307 nan 8.150 nan 0.000 0.453 277 K N 0.064 120.492 120.400 0.048 0.000 2.505 277 K HA -0.001 4.319 4.320 -0.001 0.000 0.192 277 K C -0.155 176.470 176.600 0.042 0.000 1.025 277 K CA 0.405 56.715 56.287 0.037 0.000 1.086 277 K CB -0.215 32.301 32.500 0.028 0.000 0.840 277 K HN 0.815 nan 8.250 nan 0.000 0.514 278 N N -2.878 115.858 118.700 0.061 0.000 2.629 278 N HA 0.145 4.885 4.740 -0.001 0.000 0.279 278 N C 0.798 176.364 175.510 0.093 0.000 1.344 278 N CA -0.670 52.420 53.050 0.067 0.000 0.789 278 N CB 0.707 39.232 38.487 0.063 0.000 1.508 278 N HN -0.169 nan 8.380 nan 0.000 0.516 279 G N -0.892 107.962 108.800 0.089 0.000 2.443 279 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 279 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 279 G C 0.814 175.800 174.900 0.144 0.000 1.131 279 G CA 0.604 45.760 45.100 0.094 0.000 0.775 279 G HN 0.610 nan 8.290 nan 0.000 0.547 280 Y N 1.547 121.874 120.300 0.044 0.000 2.220 280 Y HA 0.045 4.595 4.550 -0.001 0.000 0.291 280 Y C 2.771 178.753 175.900 0.136 0.000 1.129 280 Y CA 1.570 59.717 58.100 0.078 0.000 1.161 280 Y CB -0.216 38.273 38.460 0.049 0.000 0.997 280 Y HN 0.137 nan 8.280 nan 0.000 0.522 281 G N -0.746 108.224 108.800 0.282 0.000 2.408 281 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 281 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 281 G C 1.373 176.328 174.900 0.090 0.000 1.150 281 G CA 0.735 45.945 45.100 0.183 0.000 0.776 281 G HN 0.451 nan 8.290 nan 0.000 0.542 282 Q N -1.033 118.823 119.800 0.092 0.000 2.167 282 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 282 Q C 2.145 178.173 176.000 0.047 0.000 0.970 282 Q CA 1.196 57.033 55.803 0.057 0.000 0.855 282 Q CB -0.279 28.497 28.738 0.064 0.000 0.911 282 Q HN 0.645 nan 8.270 nan 0.000 0.438 283 Y N 1.190 121.448 120.300 -0.071 0.000 2.133 283 Y HA -0.205 4.344 4.550 -0.001 0.000 0.287 283 Y C 1.735 177.550 175.900 -0.142 0.000 1.134 283 Y CA 1.362 59.391 58.100 -0.118 0.000 1.133 283 Y CB -0.228 38.121 38.460 -0.185 0.000 0.987 283 Y HN -0.007 nan 8.280 nan 0.000 0.502 284 L N 0.237 121.344 121.223 -0.194 0.000 2.042 284 L HA -0.288 4.052 4.340 -0.001 0.000 0.210 284 L C 2.478 179.194 176.870 -0.258 0.000 1.076 284 L CA 1.908 56.585 54.840 -0.273 0.000 0.749 284 L CB -0.638 41.350 42.059 -0.118 0.000 0.893 284 L HN 0.205 nan 8.230 nan 0.000 0.432 285 K N -0.164 120.143 120.400 -0.155 0.000 2.057 285 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 285 K C 2.236 178.739 176.600 -0.162 0.000 1.049 285 K CA 1.394 57.600 56.287 -0.135 0.000 0.931 285 K CB -0.211 32.248 32.500 -0.068 0.000 0.714 285 K HN 0.184 nan 8.250 nan 0.000 0.440 286 R N 1.364 121.760 120.500 -0.173 0.000 2.105 286 R HA -0.102 4.238 4.340 -0.001 0.000 0.239 286 R C 2.055 178.226 176.300 -0.215 0.000 1.135 286 R CA 1.076 57.077 56.100 -0.165 0.000 0.967 286 R CB -0.216 30.002 30.300 -0.136 0.000 0.861 286 R HN 0.145 nan 8.270 nan 0.000 0.442 287 L N 0.723 121.748 121.223 -0.329 0.000 2.353 287 L HA -0.151 4.189 4.340 -0.001 0.000 0.220 287 L C 2.025 178.794 176.870 -0.169 0.000 1.133 287 L CA 0.676 55.348 54.840 -0.281 0.000 0.798 287 L CB -0.288 41.550 42.059 -0.369 0.000 0.922 287 L HN 0.301 nan 8.230 nan 0.000 0.445 288 L N -0.556 120.547 121.223 -0.199 0.000 2.217 288 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 288 L C 2.395 179.233 176.870 -0.054 0.000 1.107 288 L CA 1.644 56.395 54.840 -0.148 0.000 0.783 288 L CB -0.537 41.425 42.059 -0.163 0.000 0.919 288 L HN 0.419 nan 8.230 nan 0.000 0.442 289 T N -5.293 109.222 114.554 -0.065 0.000 2.971 289 T HA 0.078 4.428 4.350 -0.001 0.000 0.252 289 T C 0.624 175.297 174.700 -0.046 0.000 1.022 289 T CA -0.336 61.739 62.100 -0.042 0.000 0.980 289 T CB 0.272 69.116 68.868 -0.041 0.000 1.044 289 T HN 0.134 nan 8.240 nan 0.000 0.501 290 E N 1.849 122.008 120.200 -0.067 0.000 2.197 290 E HA 0.340 4.690 4.350 -0.001 0.000 0.281 290 E C -0.981 175.553 176.600 -0.111 0.000 0.995 290 E CA -0.406 55.946 56.400 -0.080 0.000 0.808 290 E CB 1.018 30.665 29.700 -0.088 0.000 1.093 290 E HN 0.104 nan 8.360 nan 0.000 0.394 291 T N 3.177 117.640 114.554 -0.151 0.000 2.794 291 T HA 0.263 4.613 4.350 -0.001 0.000 0.296 291 T C -0.534 173.919 174.700 -0.410 0.000 0.949 291 T CA -0.413 61.519 62.100 -0.280 0.000 1.101 291 T CB 0.846 69.519 68.868 -0.325 0.000 0.905 291 T HN 0.188 nan 8.240 nan 0.000 0.516 292 V N 4.897 124.571 119.914 -0.400 0.000 2.444 292 V HA 0.405 4.524 4.120 -0.001 0.000 0.294 292 V C -0.769 175.117 176.094 -0.347 0.000 1.022 292 V CA -0.994 61.120 62.300 -0.310 0.000 0.850 292 V CB 0.747 32.499 31.823 -0.118 0.000 0.992 292 V HN 0.811 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.306 120.300 0.010 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 293 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758