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 1fzw_1_C 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 3.349 123.746 120.400 -0.005 0.000 2.447 2 K HA 0.194 4.514 4.320 -0.000 0.000 0.281 2 K C -0.998 175.597 176.600 -0.008 0.000 1.031 2 K CA 0.513 56.792 56.287 -0.014 0.000 1.019 2 K CB 0.608 33.085 32.500 -0.038 0.000 0.918 2 K HN 0.594 nan 8.250 nan 0.000 0.476 3 R N 3.877 124.382 120.500 0.007 0.000 2.387 3 R HA 0.277 4.617 4.340 -0.000 0.000 0.314 3 R C -0.704 175.598 176.300 0.002 0.000 0.958 3 R CA -0.698 55.417 56.100 0.025 0.000 0.846 3 R CB 0.861 31.209 30.300 0.079 0.000 1.147 3 R HN 0.683 nan 8.270 nan 0.000 0.447 4 K N 1.197 121.588 120.400 -0.015 0.000 2.098 4 K HA 0.467 4.787 4.320 -0.000 0.000 0.258 4 K C -0.181 176.490 176.600 0.118 0.000 0.973 4 K CA -0.646 55.641 56.287 0.000 0.000 0.898 4 K CB 1.931 34.303 32.500 -0.214 0.000 1.057 4 K HN 0.687 nan 8.250 nan 0.000 0.447 5 G N 1.486 110.408 108.800 0.203 0.000 2.448 5 G HA2 0.666 4.626 3.960 -0.000 0.000 0.324 5 G HA3 0.666 4.626 3.960 -0.000 0.000 0.324 5 G C -0.813 174.161 174.900 0.124 0.000 1.203 5 G CA -0.683 44.492 45.100 0.123 0.000 0.954 5 G HN 0.460 nan 8.290 nan 0.000 0.480 6 I N 0.957 121.541 120.570 0.023 0.000 2.509 6 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 6 I C -0.671 175.397 176.117 -0.082 0.000 1.020 6 I CA -0.798 60.446 61.300 -0.094 0.000 1.088 6 I CB 2.459 40.380 38.000 -0.132 0.000 1.267 6 I HN 0.182 nan 8.210 nan 0.000 0.430 7 I N 6.144 126.636 120.570 -0.131 0.000 2.382 7 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 7 I C -0.743 175.304 176.117 -0.117 0.000 1.002 7 I CA -0.726 60.517 61.300 -0.095 0.000 1.135 7 I CB 1.860 39.792 38.000 -0.114 0.000 1.288 7 I HN 0.314 nan 8.210 nan 0.000 0.448 8 L N 7.365 128.555 121.223 -0.054 0.000 2.268 8 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 8 L C 0.359 177.220 176.870 -0.016 0.000 1.064 8 L CA 0.147 54.961 54.840 -0.044 0.000 0.824 8 L CB 0.758 42.812 42.059 -0.009 0.000 1.202 8 L HN 0.700 nan 8.230 nan 0.000 0.433 9 A N 4.274 127.068 122.820 -0.044 0.000 3.201 9 A HA 0.747 5.067 4.320 -0.000 0.000 0.312 9 A C 0.383 178.033 177.584 0.110 0.000 1.011 9 A CA 0.117 52.164 52.037 0.018 0.000 0.987 9 A CB -0.297 18.641 19.000 -0.102 0.000 1.060 9 A HN 0.774 nan 8.150 nan 0.000 0.505 10 G N -0.402 108.449 108.800 0.085 0.000 3.039 10 G HA2 0.808 4.768 3.960 -0.000 0.000 0.159 10 G HA3 0.808 4.768 3.960 -0.000 0.000 0.159 10 G C 0.448 175.398 174.900 0.084 0.000 1.284 10 G CA -0.366 44.794 45.100 0.100 0.000 0.996 10 G HN 1.862 nan 8.290 nan 0.000 0.592 11 G N -1.584 107.252 108.800 0.060 0.000 2.619 11 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 11 G HA3 0.351 4.311 3.960 -0.000 0.000 0.686 11 G C 0.144 175.055 174.900 0.019 0.000 1.256 11 G CA 0.433 45.555 45.100 0.037 0.000 0.826 11 G HN 1.931 nan 8.290 nan 0.000 0.619 12 S N -0.152 115.545 115.700 -0.005 0.000 2.575 12 S HA 0.445 4.915 4.470 -0.000 0.000 0.295 12 S C 1.667 176.214 174.600 -0.089 0.000 1.267 12 S CA 1.232 59.408 58.200 -0.040 0.000 1.074 12 S CB 0.834 64.004 63.200 -0.050 0.000 0.829 12 S HN 2.240 nan 8.310 nan 0.000 0.497 13 G N 2.907 111.618 108.800 -0.148 0.000 2.833 13 G HA2 0.033 3.993 3.960 -0.000 0.000 0.210 13 G HA3 0.033 3.993 3.960 -0.000 0.000 0.210 13 G C 1.177 175.601 174.900 -0.793 0.000 1.139 13 G CA 0.387 45.284 45.100 -0.338 0.000 0.771 13 G HN 0.753 nan 8.290 nan 0.000 0.535 14 T N 0.823 115.087 114.554 -0.484 0.000 2.760 14 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 14 T C 2.249 176.789 174.700 -0.267 0.000 1.047 14 T CA 1.510 63.411 62.100 -0.332 0.000 1.139 14 T CB -0.108 68.713 68.868 -0.078 0.000 0.855 14 T HN 0.405 nan 8.240 nan 0.000 0.471 15 R N 0.898 121.258 120.500 -0.234 0.000 2.082 15 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 15 R C 1.858 178.051 176.300 -0.179 0.000 1.136 15 R CA 1.422 57.419 56.100 -0.171 0.000 0.935 15 R CB -0.404 29.799 30.300 -0.161 0.000 0.842 15 R HN 0.367 nan 8.270 nan 0.000 0.430 16 L N 0.783 121.877 121.223 -0.215 0.000 2.627 16 L HA 0.128 4.468 4.340 -0.000 0.000 0.232 16 L C 0.126 177.078 176.870 0.136 0.000 1.150 16 L CA -0.287 54.481 54.840 -0.120 0.000 0.917 16 L CB -0.336 41.666 42.059 -0.096 0.000 1.104 16 L HN 0.305 nan 8.230 nan 0.000 0.445 17 H N 1.119 120.225 119.070 0.061 0.000 2.629 17 H HA 0.079 4.635 4.556 -0.000 0.000 0.357 17 H C -1.125 174.257 175.328 0.090 0.000 1.121 17 H CA -1.606 54.482 56.048 0.066 0.000 1.406 17 H CB 0.973 30.755 29.762 0.033 0.000 1.456 17 H HN -0.025 nan 8.280 nan 0.000 0.579 18 P HA 0.056 nan 4.420 nan 0.000 0.255 18 P C 1.001 178.365 177.300 0.107 0.000 1.248 18 P CA 0.393 63.560 63.100 0.111 0.000 0.807 18 P CB 0.217 31.935 31.700 0.029 0.000 1.150 19 A N 1.471 124.381 122.820 0.150 0.000 1.892 19 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 19 A C 1.926 179.590 177.584 0.134 0.000 1.188 19 A CA 2.535 54.642 52.037 0.116 0.000 0.631 19 A CB -1.804 17.306 19.000 0.183 0.000 0.822 19 A HN 0.390 nan 8.150 nan 0.000 0.447 20 T N -1.874 112.815 114.554 0.224 0.000 3.278 20 T HA 0.469 4.819 4.350 -0.000 0.000 0.251 20 T C 1.143 175.971 174.700 0.213 0.000 1.039 20 T CA -0.004 62.219 62.100 0.204 0.000 0.935 20 T CB -0.114 68.875 68.868 0.202 0.000 1.034 20 T HN 0.290 nan 8.240 nan 0.000 0.575 21 L N 0.016 121.283 121.223 0.074 0.000 2.217 21 L HA 0.128 4.468 4.340 -0.000 0.000 0.211 21 L C 2.817 179.654 176.870 -0.056 0.000 1.107 21 L CA 1.224 55.983 54.840 -0.136 0.000 0.783 21 L CB -0.348 41.583 42.059 -0.214 0.000 0.919 21 L HN 0.479 nan 8.230 nan 0.000 0.442 22 A N -0.614 122.195 122.820 -0.018 0.000 2.115 22 A HA 0.333 4.653 4.320 -0.000 0.000 0.211 22 A C 0.887 178.460 177.584 -0.017 0.000 1.169 22 A CA 0.220 52.243 52.037 -0.023 0.000 0.787 22 A CB 0.267 19.252 19.000 -0.025 0.000 0.858 22 A HN 0.282 nan 8.150 nan 0.000 0.474 23 I N 0.765 121.337 120.570 0.004 0.000 2.571 23 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 23 I C 0.031 176.164 176.117 0.026 0.000 1.134 23 I CA -0.657 60.640 61.300 -0.006 0.000 1.052 23 I CB 2.067 40.061 38.000 -0.011 0.000 1.237 23 I HN 0.142 nan 8.210 nan 0.000 0.435 24 S N 4.333 120.042 115.700 0.014 0.000 2.580 24 S HA 0.110 4.580 4.470 -0.000 0.000 0.266 24 S C 1.186 175.815 174.600 0.049 0.000 1.354 24 S CA -0.216 58.010 58.200 0.043 0.000 1.008 24 S CB 1.470 64.689 63.200 0.033 0.000 0.898 24 S HN 0.850 nan 8.310 nan 0.000 0.555 25 K N 1.019 121.457 120.400 0.064 0.000 2.015 25 K HA -0.278 4.042 4.320 -0.000 0.000 0.220 25 K C 1.947 178.607 176.600 0.100 0.000 1.055 25 K CA 2.353 58.680 56.287 0.068 0.000 0.951 25 K CB -0.444 32.086 32.500 0.051 0.000 0.725 25 K HN 0.762 nan 8.250 nan 0.000 0.449 26 Q N 0.201 120.103 119.800 0.170 0.000 2.482 26 Q HA 0.065 4.405 4.340 -0.000 0.000 0.209 26 Q C 1.548 177.722 176.000 0.289 0.000 0.961 26 Q CA 0.495 56.458 55.803 0.266 0.000 0.945 26 Q CB 0.227 29.191 28.738 0.376 0.000 1.012 26 Q HN 0.351 nan 8.270 nan 0.000 0.515 27 L N -0.449 120.842 121.223 0.114 0.000 2.529 27 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 27 L C 0.239 177.118 176.870 0.015 0.000 1.113 27 L CA -0.102 54.735 54.840 -0.006 0.000 0.861 27 L CB 0.154 42.102 42.059 -0.185 0.000 1.012 27 L HN 0.196 nan 8.230 nan 0.000 0.461 28 L N 0.909 122.157 121.223 0.041 0.000 2.467 28 L HA 0.156 4.496 4.340 -0.000 0.000 0.270 28 L C -2.042 174.853 176.870 0.040 0.000 1.205 28 L CA -1.741 53.117 54.840 0.031 0.000 0.828 28 L CB -0.066 42.019 42.059 0.042 0.000 1.101 28 L HN -0.170 nan 8.230 nan 0.000 0.479 29 P HA 0.145 nan 4.420 nan 0.000 0.281 29 P C -0.953 176.392 177.300 0.075 0.000 1.249 29 P CA -0.344 62.780 63.100 0.040 0.000 0.810 29 P CB 1.146 32.847 31.700 0.002 0.000 1.008 30 V N 4.984 124.982 119.914 0.140 0.000 2.294 30 V HA 0.157 4.277 4.120 -0.000 0.000 0.272 30 V C 0.537 176.780 176.094 0.248 0.000 1.027 30 V CA 0.133 62.497 62.300 0.107 0.000 0.823 30 V CB -0.858 30.904 31.823 -0.101 0.000 1.030 30 V HN 0.695 nan 8.190 nan 0.000 0.457 31 Y N 4.628 124.960 120.300 0.053 0.000 2.782 31 Y HA -0.414 4.136 4.550 -0.000 0.000 0.474 31 Y C 1.282 177.222 175.900 0.066 0.000 1.124 31 Y CA 2.382 60.517 58.100 0.058 0.000 2.806 31 Y CB -0.905 37.596 38.460 0.068 0.000 1.130 31 Y HN 0.763 nan 8.280 nan 0.000 0.610 32 D N 1.445 121.790 120.400 -0.092 0.000 2.535 32 D HA 0.242 4.882 4.640 -0.000 0.000 0.229 32 D C -0.225 176.049 176.300 -0.044 0.000 1.238 32 D CA 0.480 54.340 54.000 -0.233 0.000 0.824 32 D CB 0.051 40.623 40.800 -0.381 0.000 1.045 32 D HN 0.727 nan 8.370 nan 0.000 0.500 33 K N -1.401 119.007 120.400 0.013 0.000 2.597 33 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 33 K C -3.480 173.041 176.600 -0.132 0.000 0.975 33 K CA -1.774 54.427 56.287 -0.145 0.000 0.867 33 K CB 1.301 33.759 32.500 -0.070 0.000 1.465 33 K HN -0.359 nan 8.250 nan 0.000 0.417 34 P HA -0.043 nan 4.420 nan 0.000 0.266 34 P C 0.559 177.940 177.300 0.135 0.000 1.195 34 P CA -0.244 62.762 63.100 -0.157 0.000 0.768 34 P CB 0.386 31.925 31.700 -0.269 0.000 0.838 35 M N 4.800 124.543 119.600 0.237 0.000 2.108 35 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 35 M C 1.574 178.142 176.300 0.447 0.000 1.071 35 M CA 1.826 57.330 55.300 0.341 0.000 1.093 35 M CB -1.171 31.547 32.600 0.197 0.000 1.345 35 M HN 0.388 nan 8.290 nan 0.000 0.403 36 I N -0.741 120.069 120.570 0.400 0.000 2.567 36 I HA -0.292 3.878 4.170 -0.000 0.000 0.257 36 I C 1.226 177.611 176.117 0.448 0.000 1.184 36 I CA 0.984 62.516 61.300 0.386 0.000 1.451 36 I CB -0.204 38.017 38.000 0.369 0.000 1.089 36 I HN 0.281 nan 8.210 nan 0.000 0.441 37 Y N -0.024 120.411 120.300 0.226 0.000 2.352 37 Y HA -0.210 4.340 4.550 -0.000 0.000 0.292 37 Y C 2.075 177.983 175.900 0.013 0.000 1.136 37 Y CA 0.910 59.062 58.100 0.087 0.000 1.227 37 Y CB -1.064 37.364 38.460 -0.054 0.000 0.991 37 Y HN 0.246 nan 8.280 nan 0.000 0.545 38 Y N 0.052 120.527 120.300 0.292 0.000 2.130 38 Y HA -0.101 4.449 4.550 -0.000 0.000 0.287 38 Y C -0.073 175.954 175.900 0.212 0.000 1.124 38 Y CA 1.209 59.441 58.100 0.219 0.000 1.118 38 Y CB -2.006 36.554 38.460 0.166 0.000 0.994 38 Y HN 0.030 nan 8.280 nan 0.000 0.497 39 P HA -0.170 nan 4.420 nan 0.000 0.217 39 P C 1.851 179.278 177.300 0.212 0.000 1.150 39 P CA 1.221 64.484 63.100 0.271 0.000 0.832 39 P CB -0.103 31.722 31.700 0.208 0.000 0.787 40 L N 1.131 122.468 121.223 0.189 0.000 1.989 40 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 40 L C 2.513 179.469 176.870 0.143 0.000 1.071 40 L CA 2.900 57.828 54.840 0.147 0.000 0.749 40 L CB -1.812 40.337 42.059 0.151 0.000 0.890 40 L HN 0.041 nan 8.230 nan 0.000 0.431 41 S N -1.945 113.835 115.700 0.134 0.000 2.383 41 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 41 S C 1.877 176.586 174.600 0.181 0.000 1.030 41 S CA 1.715 59.984 58.200 0.115 0.000 1.002 41 S CB -1.420 61.818 63.200 0.064 0.000 0.829 41 S HN 0.626 nan 8.310 nan 0.000 0.467 42 T N 3.089 117.797 114.554 0.256 0.000 2.665 42 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 42 T C 1.736 176.505 174.700 0.116 0.000 1.035 42 T CA 1.755 64.034 62.100 0.299 0.000 1.151 42 T CB -0.597 68.507 68.868 0.392 0.000 0.862 42 T HN 0.352 nan 8.240 nan 0.000 0.438 43 L N -0.006 121.280 121.223 0.106 0.000 2.093 43 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 43 L C 2.679 179.629 176.870 0.133 0.000 1.085 43 L CA 1.239 56.123 54.840 0.073 0.000 0.755 43 L CB -0.524 41.575 42.059 0.067 0.000 0.904 43 L HN 0.321 nan 8.230 nan 0.000 0.435 44 M N -0.615 119.091 119.600 0.177 0.000 2.159 44 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 44 M C 2.222 178.592 176.300 0.118 0.000 1.063 44 M CA 1.716 57.174 55.300 0.263 0.000 1.110 44 M CB -0.374 32.350 32.600 0.207 0.000 1.374 44 M HN 0.198 nan 8.290 nan 0.000 0.411 45 L N -0.283 120.961 121.223 0.035 0.000 2.131 45 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 45 L C 2.495 179.271 176.870 -0.157 0.000 1.092 45 L CA 0.843 55.650 54.840 -0.055 0.000 0.759 45 L CB -0.719 41.334 42.059 -0.010 0.000 0.903 45 L HN 0.291 nan 8.230 nan 0.000 0.435 46 A N -0.363 122.393 122.820 -0.107 0.000 2.235 46 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 46 A C 1.659 179.256 177.584 0.021 0.000 1.172 46 A CA 0.683 52.659 52.037 -0.101 0.000 0.786 46 A CB -0.570 18.470 19.000 0.066 0.000 0.804 46 A HN 0.522 nan 8.150 nan 0.000 0.479 47 G N -0.799 108.074 108.800 0.123 0.000 2.137 47 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.237 47 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.237 47 G C -0.018 175.068 174.900 0.311 0.000 1.002 47 G CA 0.254 45.540 45.100 0.311 0.000 0.702 47 G HN 0.479 nan 8.290 nan 0.000 0.515 48 I N -0.296 120.427 120.570 0.255 0.000 2.331 48 I HA 0.408 4.577 4.170 -0.000 0.000 0.292 48 I C 1.455 177.590 176.117 0.030 0.000 0.998 48 I CA -0.729 60.637 61.300 0.110 0.000 1.267 48 I CB 1.365 39.414 38.000 0.083 0.000 1.386 48 I HN 0.078 nan 8.210 nan 0.000 0.476 49 R N 2.989 123.390 120.500 -0.165 0.000 2.316 49 R HA 0.168 4.508 4.340 -0.000 0.000 0.201 49 R C 0.226 176.453 176.300 -0.122 0.000 0.888 49 R CA 0.018 55.937 56.100 -0.301 0.000 1.041 49 R CB 0.632 30.565 30.300 -0.611 0.000 1.115 49 R HN 0.549 nan 8.270 nan 0.000 0.559 50 E N 1.720 121.894 120.200 -0.043 0.000 2.073 50 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 50 E C -1.167 175.560 176.600 0.211 0.000 0.917 50 E CA -0.229 56.208 56.400 0.062 0.000 0.757 50 E CB 0.752 30.466 29.700 0.022 0.000 1.111 50 E HN 0.062 nan 8.360 nan 0.000 0.410 51 I N 4.756 125.412 120.570 0.143 0.000 2.499 51 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 51 I C -0.992 174.949 176.117 -0.294 0.000 1.048 51 I CA -1.016 60.299 61.300 0.025 0.000 1.062 51 I CB 1.809 39.792 38.000 -0.028 0.000 1.238 51 I HN 0.409 nan 8.210 nan 0.000 0.426 52 L N 7.792 128.652 121.223 -0.605 0.000 2.264 52 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 52 L C -0.640 175.901 176.870 -0.547 0.000 1.044 52 L CA 0.100 54.391 54.840 -0.917 0.000 0.807 52 L CB 0.713 41.833 42.059 -1.566 0.000 1.192 52 L HN 0.398 nan 8.230 nan 0.000 0.425 53 I N 6.899 127.138 120.570 -0.552 0.000 2.307 53 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 53 I C -0.363 175.610 176.117 -0.240 0.000 1.021 53 I CA -0.238 60.823 61.300 -0.398 0.000 1.224 53 I CB 0.716 38.457 38.000 -0.433 0.000 1.376 53 I HN 0.491 nan 8.210 nan 0.000 0.470 54 I N 5.765 126.216 120.570 -0.198 0.000 2.304 54 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 54 I C 0.394 176.488 176.117 -0.040 0.000 1.018 54 I CA 0.316 61.554 61.300 -0.103 0.000 1.260 54 I CB 1.304 39.232 38.000 -0.121 0.000 1.390 54 I HN 0.540 nan 8.210 nan 0.000 0.475 55 S N 3.113 118.846 115.700 0.055 0.000 2.911 55 S HA 0.557 5.027 4.470 -0.000 0.000 0.319 55 S C -0.198 174.475 174.600 0.123 0.000 1.154 55 S CA -0.514 57.770 58.200 0.140 0.000 0.857 55 S CB 1.595 65.001 63.200 0.343 0.000 1.279 55 S HN 0.705 nan 8.310 nan 0.000 0.593 56 T N 0.806 115.443 114.554 0.138 0.000 2.813 56 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 56 T C -2.128 172.619 174.700 0.078 0.000 1.036 56 T CA -0.991 61.162 62.100 0.088 0.000 1.044 56 T CB 0.174 69.088 68.868 0.077 0.000 0.993 56 T HN 0.273 nan 8.240 nan 0.000 0.535 57 P HA -0.132 nan 4.420 nan 0.000 0.216 57 P C 1.545 178.862 177.300 0.029 0.000 1.153 57 P CA 1.224 64.346 63.100 0.037 0.000 0.858 57 P CB -0.004 31.711 31.700 0.025 0.000 0.789 58 Q N -1.022 118.794 119.800 0.026 0.000 2.172 58 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 58 Q C 1.593 177.591 176.000 -0.004 0.000 0.964 58 Q CA 1.291 57.099 55.803 0.007 0.000 0.855 58 Q CB -0.791 27.950 28.738 0.005 0.000 0.918 58 Q HN 0.283 nan 8.270 nan 0.000 0.444 59 D N -1.050 119.364 120.400 0.023 0.000 2.333 59 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 59 D C 1.289 177.635 176.300 0.076 0.000 0.984 59 D CA 0.560 54.556 54.000 -0.007 0.000 0.873 59 D CB 0.095 40.917 40.800 0.036 0.000 0.935 59 D HN 0.155 nan 8.370 nan 0.000 0.521 60 T N 1.459 116.090 114.554 0.128 0.000 2.684 60 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 60 T C -0.960 173.756 174.700 0.026 0.000 1.036 60 T CA 1.112 63.313 62.100 0.169 0.000 1.148 60 T CB -0.772 68.165 68.868 0.115 0.000 0.863 60 T HN 0.194 nan 8.240 nan 0.000 0.436 61 P HA 0.027 nan 4.420 nan 0.000 0.221 61 P C 1.354 178.578 177.300 -0.125 0.000 1.150 61 P CA 0.993 64.020 63.100 -0.121 0.000 0.800 61 P CB -0.051 31.598 31.700 -0.086 0.000 0.787 62 R N -1.202 119.226 120.500 -0.122 0.000 2.066 62 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 62 R C 2.356 178.574 176.300 -0.137 0.000 1.131 62 R CA 1.239 57.234 56.100 -0.175 0.000 0.955 62 R CB -0.996 29.133 30.300 -0.285 0.000 0.851 62 R HN 0.203 nan 8.270 nan 0.000 0.432 63 F N 1.658 121.601 119.950 -0.012 0.000 2.161 63 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 63 F C 2.670 178.454 175.800 -0.028 0.000 1.089 63 F CA 1.282 59.323 58.000 0.069 0.000 1.282 63 F CB -0.071 39.042 39.000 0.189 0.000 1.010 63 F HN 0.090 nan 8.300 nan 0.000 0.485 64 Q N -0.268 119.424 119.800 -0.180 0.000 2.119 64 Q HA -0.274 4.066 4.340 -0.000 0.000 0.201 64 Q C 2.162 178.059 176.000 -0.172 0.000 0.972 64 Q CA 1.470 56.992 55.803 -0.468 0.000 0.847 64 Q CB -0.367 27.940 28.738 -0.717 0.000 0.903 64 Q HN 0.528 nan 8.270 nan 0.000 0.433 65 Q N 0.557 120.287 119.800 -0.116 0.000 2.124 65 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 65 Q C 2.017 178.000 176.000 -0.028 0.000 0.977 65 Q CA 0.961 56.721 55.803 -0.071 0.000 0.850 65 Q CB 0.038 28.735 28.738 -0.069 0.000 0.901 65 Q HN 0.292 nan 8.270 nan 0.000 0.429 66 L N -0.243 120.993 121.223 0.022 0.000 2.072 66 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 66 L C 1.651 178.570 176.870 0.082 0.000 1.079 66 L CA 1.643 56.536 54.840 0.088 0.000 0.752 66 L CB -0.010 42.156 42.059 0.180 0.000 0.906 66 L HN 0.285 nan 8.230 nan 0.000 0.436 67 L N -1.809 119.463 121.223 0.082 0.000 2.575 67 L HA 0.435 4.775 4.340 -0.000 0.000 0.228 67 L C 1.398 178.192 176.870 -0.126 0.000 1.075 67 L CA 0.233 55.053 54.840 -0.035 0.000 0.867 67 L CB -0.376 41.766 42.059 0.139 0.000 1.097 67 L HN 0.415 nan 8.230 nan 0.000 0.485 68 G N 1.972 110.759 108.800 -0.020 0.000 2.552 68 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.265 68 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.265 68 G C 0.217 175.169 174.900 0.087 0.000 1.234 68 G CA 0.413 45.498 45.100 -0.024 0.000 0.944 68 G HN 0.471 nan 8.290 nan 0.000 0.568 69 D N 0.414 120.830 120.400 0.026 0.000 2.340 69 D HA 0.377 5.017 4.640 -0.000 0.000 0.220 69 D C 1.903 178.203 176.300 -0.001 0.000 1.039 69 D CA 1.341 55.374 54.000 0.055 0.000 0.866 69 D CB -0.356 40.466 40.800 0.037 0.000 0.913 69 D HN 2.239 nan 8.370 nan 0.000 0.523 70 G N 0.246 109.003 108.800 -0.071 0.000 2.184 70 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 70 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 70 G C 1.282 176.166 174.900 -0.026 0.000 0.975 70 G CA 0.964 46.010 45.100 -0.089 0.000 0.642 70 G HN 0.638 nan 8.290 nan 0.000 0.536 71 S N 0.353 116.037 115.700 -0.026 0.000 2.419 71 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 71 S C 1.937 176.571 174.600 0.056 0.000 1.016 71 S CA 1.386 59.598 58.200 0.020 0.000 0.974 71 S CB -0.257 62.950 63.200 0.012 0.000 0.786 71 S HN 0.452 nan 8.310 nan 0.000 0.492 72 N N 0.766 119.462 118.700 -0.008 0.000 2.205 72 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 72 N C 0.444 176.163 175.510 0.347 0.000 1.015 72 N CA 1.229 54.319 53.050 0.066 0.000 0.862 72 N CB -0.331 38.069 38.487 -0.144 0.000 0.986 72 N HN 0.639 nan 8.380 nan 0.000 0.429 73 W N -0.201 121.152 121.300 0.089 0.000 3.132 73 W HA 0.447 5.107 4.660 -0.000 0.000 0.364 73 W C 1.134 177.761 176.519 0.180 0.000 1.129 73 W CA -0.083 57.338 57.345 0.126 0.000 1.815 73 W CB -0.819 28.700 29.460 0.097 0.000 1.099 73 W HN 0.083 nan 8.180 nan 0.000 0.605 74 G N 0.961 109.949 108.800 0.313 0.000 2.147 74 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 74 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 74 G C -0.090 174.849 174.900 0.065 0.000 1.005 74 G CA 0.213 45.438 45.100 0.209 0.000 0.713 74 G HN 0.190 nan 8.290 nan 0.000 0.515 75 L N -0.732 120.551 121.223 0.101 0.000 2.286 75 L HA 0.777 5.116 4.340 -0.000 0.000 0.265 75 L C -0.414 176.453 176.870 -0.005 0.000 1.012 75 L CA -1.113 53.739 54.840 0.021 0.000 0.818 75 L CB 1.724 43.859 42.059 0.127 0.000 1.337 75 L HN 0.086 nan 8.230 nan 0.000 0.438 76 D N 1.547 121.934 120.400 -0.022 0.000 2.420 76 D HA 0.403 5.043 4.640 -0.000 0.000 0.255 76 D C -1.194 175.098 176.300 -0.012 0.000 1.185 76 D CA -0.210 53.785 54.000 -0.008 0.000 0.904 76 D CB 0.620 41.416 40.800 -0.007 0.000 1.102 76 D HN 0.285 nan 8.370 nan 0.000 0.534 77 L N 2.781 123.977 121.223 -0.045 0.000 2.289 77 L HA 0.492 4.832 4.340 -0.000 0.000 0.285 77 L C 0.461 177.183 176.870 -0.246 0.000 1.049 77 L CA -0.590 54.147 54.840 -0.172 0.000 0.804 77 L CB 1.467 43.420 42.059 -0.176 0.000 1.195 77 L HN 0.266 nan 8.230 nan 0.000 0.428 78 Q N 1.852 121.389 119.800 -0.438 0.000 2.458 78 Q HA 0.588 4.928 4.340 -0.000 0.000 0.282 78 Q C -1.759 173.795 176.000 -0.744 0.000 1.106 78 Q CA -0.769 54.812 55.803 -0.371 0.000 0.814 78 Q CB 2.944 31.572 28.738 -0.182 0.000 1.425 78 Q HN 0.345 nan 8.270 nan 0.000 0.437 79 Y N -0.461 119.767 120.300 -0.121 0.000 2.462 79 Y HA 0.815 5.365 4.550 -0.000 0.000 0.346 79 Y C -0.335 175.508 175.900 -0.096 0.000 0.976 79 Y CA -0.807 57.230 58.100 -0.105 0.000 1.044 79 Y CB 2.264 40.701 38.460 -0.039 0.000 1.230 79 Y HN 0.681 nan 8.280 nan 0.000 0.455 80 A N 1.114 123.958 122.820 0.039 0.000 2.594 80 A HA 0.877 5.197 4.320 -0.000 0.000 0.291 80 A C -1.859 175.743 177.584 0.030 0.000 1.105 80 A CA -0.795 51.249 52.037 0.012 0.000 0.694 80 A CB 1.175 20.142 19.000 -0.055 0.000 1.291 80 A HN 0.444 nan 8.150 nan 0.000 0.410 81 V N 0.654 120.583 119.914 0.025 0.000 2.581 81 V HA 0.550 4.670 4.120 -0.000 0.000 0.303 81 V C -0.013 176.091 176.094 0.017 0.000 1.041 81 V CA -0.462 61.858 62.300 0.033 0.000 0.907 81 V CB 1.543 33.387 31.823 0.034 0.000 0.994 81 V HN 0.890 nan 8.190 nan 0.000 0.442 82 Q N 5.260 125.074 119.800 0.024 0.000 2.431 82 Q HA 0.339 4.679 4.340 -0.000 0.000 0.249 82 Q C -1.860 174.154 176.000 0.023 0.000 1.025 82 Q CA -1.825 53.987 55.803 0.016 0.000 0.835 82 Q CB 1.988 30.733 28.738 0.013 0.000 1.207 82 Q HN 0.491 nan 8.270 nan 0.000 0.490 83 P HA -0.098 nan 4.420 nan 0.000 0.219 83 P C -0.217 177.096 177.300 0.021 0.000 1.146 83 P CA 0.818 63.930 63.100 0.020 0.000 0.808 83 P CB 0.378 32.087 31.700 0.015 0.000 0.779 84 S N -1.839 113.872 115.700 0.019 0.000 2.535 84 S HA 0.454 4.924 4.470 -0.000 0.000 0.272 84 S C -3.046 171.565 174.600 0.018 0.000 1.149 84 S CA -1.423 56.788 58.200 0.019 0.000 0.888 84 S CB 1.204 64.413 63.200 0.015 0.000 1.110 84 S HN -0.271 nan 8.310 nan 0.000 0.463 85 P HA 0.371 nan 4.420 nan 0.000 0.252 85 P C -0.742 176.568 177.300 0.017 0.000 1.727 85 P CA -0.044 63.067 63.100 0.019 0.000 1.134 85 P CB -0.018 31.693 31.700 0.018 0.000 1.876 86 D N 1.689 122.099 120.400 0.016 0.000 2.424 86 D HA 0.332 4.972 4.640 -0.000 0.000 0.220 86 D C 0.909 177.220 176.300 0.018 0.000 1.150 86 D CA 0.400 54.409 54.000 0.015 0.000 0.831 86 D CB 0.448 41.256 40.800 0.013 0.000 0.981 86 D HN 0.387 nan 8.370 nan 0.000 0.500 87 G N 0.020 108.833 108.800 0.021 0.000 2.453 87 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.665 87 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.665 87 G C 0.456 175.373 174.900 0.029 0.000 1.411 87 G CA -0.856 44.261 45.100 0.028 0.000 0.889 87 G HN 0.094 nan 8.290 nan 0.000 0.651 88 L N 0.977 122.224 121.223 0.040 0.000 2.201 88 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 88 L C 3.140 180.032 176.870 0.037 0.000 1.105 88 L CA 1.872 56.735 54.840 0.039 0.000 0.775 88 L CB -0.539 41.558 42.059 0.064 0.000 0.913 88 L HN 0.865 nan 8.230 nan 0.000 0.440 89 A N -0.558 122.301 122.820 0.064 0.000 2.067 89 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 89 A C 2.174 179.842 177.584 0.140 0.000 1.158 89 A CA 1.047 53.166 52.037 0.138 0.000 0.661 89 A CB -0.347 18.695 19.000 0.071 0.000 0.801 89 A HN 0.460 nan 8.150 nan 0.000 0.452 90 Q N -0.728 119.101 119.800 0.049 0.000 2.291 90 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 90 Q C 2.315 178.293 176.000 -0.036 0.000 0.976 90 Q CA 0.896 56.711 55.803 0.021 0.000 0.875 90 Q CB -0.367 28.374 28.738 0.005 0.000 0.927 90 Q HN 0.735 nan 8.270 nan 0.000 0.450 91 A N 0.361 123.104 122.820 -0.128 0.000 1.986 91 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 91 A C 1.529 178.859 177.584 -0.424 0.000 1.171 91 A CA 1.303 53.154 52.037 -0.309 0.000 0.640 91 A CB -0.724 17.998 19.000 -0.463 0.000 0.811 91 A HN 0.364 nan 8.150 nan 0.000 0.451 92 F N -0.635 119.294 119.950 -0.035 0.000 2.661 92 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 92 F C 1.828 177.618 175.800 -0.016 0.000 1.137 92 F CA 0.585 58.564 58.000 -0.036 0.000 1.454 92 F CB -0.105 38.839 39.000 -0.093 0.000 1.103 92 F HN 0.113 nan 8.300 nan 0.000 0.577 93 L N -0.975 120.293 121.223 0.075 0.000 2.269 93 L HA 0.017 4.357 4.340 -0.000 0.000 0.200 93 L C 2.197 179.084 176.870 0.028 0.000 1.069 93 L CA 0.539 55.413 54.840 0.057 0.000 0.804 93 L CB -0.478 41.606 42.059 0.042 0.000 0.987 93 L HN 0.021 nan 8.230 nan 0.000 0.468 94 I N 0.614 121.181 120.570 -0.003 0.000 2.194 94 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 94 I C 2.093 178.206 176.117 -0.006 0.000 1.093 94 I CA 1.716 63.007 61.300 -0.015 0.000 1.355 94 I CB -0.556 37.418 38.000 -0.044 0.000 1.046 94 I HN 0.286 nan 8.210 nan 0.000 0.413 95 G N -0.334 108.459 108.800 -0.011 0.000 3.233 95 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.227 95 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.227 95 G C 1.252 176.239 174.900 0.145 0.000 1.175 95 G CA -0.074 45.063 45.100 0.062 0.000 0.781 95 G HN 0.428 nan 8.290 nan 0.000 0.542 96 E N 0.644 120.905 120.200 0.102 0.000 2.038 96 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 96 E C 2.476 179.131 176.600 0.092 0.000 1.000 96 E CA 1.520 57.979 56.400 0.100 0.000 0.803 96 E CB -0.246 29.496 29.700 0.070 0.000 0.750 96 E HN 0.314 nan 8.360 nan 0.000 0.448 97 S N -0.498 115.256 115.700 0.090 0.000 2.359 97 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 97 S C 1.817 176.482 174.600 0.107 0.000 1.035 97 S CA 1.472 59.722 58.200 0.082 0.000 1.018 97 S CB -0.656 62.590 63.200 0.078 0.000 0.876 97 S HN 0.514 nan 8.310 nan 0.000 0.448 98 F N 1.834 121.781 119.950 -0.005 0.000 2.171 98 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 98 F C 1.797 177.595 175.800 -0.003 0.000 1.090 98 F CA 1.447 59.439 58.000 -0.013 0.000 1.293 98 F CB -0.363 38.619 39.000 -0.030 0.000 1.013 98 F HN 0.255 nan 8.300 nan 0.000 0.486 99 I N 0.013 120.562 120.570 -0.034 0.000 2.252 99 I HA -0.037 4.133 4.170 -0.000 0.000 0.245 99 I C 2.090 178.127 176.117 -0.134 0.000 1.102 99 I CA 0.801 62.023 61.300 -0.130 0.000 1.385 99 I CB -1.354 36.691 38.000 0.075 0.000 1.064 99 I HN 0.423 nan 8.210 nan 0.000 0.414 100 G N 1.681 110.446 108.800 -0.059 0.000 2.574 100 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 100 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 100 G C 0.272 175.154 174.900 -0.030 0.000 1.212 100 G CA 0.516 45.587 45.100 -0.048 0.000 0.979 100 G HN 0.379 nan 8.290 nan 0.000 0.557 101 N N 2.378 121.057 118.700 -0.035 0.000 2.320 101 N HA 0.254 4.994 4.740 -0.000 0.000 0.237 101 N C -0.318 175.180 175.510 -0.020 0.000 1.129 101 N CA 0.242 53.281 53.050 -0.018 0.000 0.854 101 N CB 0.254 38.732 38.487 -0.015 0.000 1.083 101 N HN 0.458 nan 8.380 nan 0.000 0.504 102 D N 0.070 120.448 120.400 -0.037 0.000 2.437 102 D HA 0.334 4.974 4.640 -0.000 0.000 0.259 102 D C 0.817 177.125 176.300 0.013 0.000 1.118 102 D CA -0.412 53.569 54.000 -0.032 0.000 1.017 102 D CB 1.589 42.338 40.800 -0.084 0.000 1.120 102 D HN -0.079 nan 8.370 nan 0.000 0.541 103 L N 0.111 121.352 121.223 0.030 0.000 2.475 103 L HA 0.360 4.700 4.340 -0.000 0.000 0.253 103 L C 0.872 177.795 176.870 0.090 0.000 1.198 103 L CA -0.098 54.789 54.840 0.078 0.000 0.814 103 L CB 0.600 42.708 42.059 0.081 0.000 1.134 103 L HN 0.428 nan 8.230 nan 0.000 0.478 104 S N -0.328 115.465 115.700 0.155 0.000 2.638 104 S HA 0.938 5.408 4.470 -0.000 0.000 0.274 104 S C -1.116 173.561 174.600 0.129 0.000 1.157 104 S CA -0.524 57.780 58.200 0.172 0.000 0.826 104 S CB 2.087 65.452 63.200 0.276 0.000 1.139 104 S HN 0.899 nan 8.310 nan 0.000 0.474 105 A N 0.290 123.134 122.820 0.040 0.000 2.520 105 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 105 A C -1.738 175.838 177.584 -0.013 0.000 1.051 105 A CA -0.617 51.299 52.037 -0.201 0.000 0.690 105 A CB 1.567 20.141 19.000 -0.710 0.000 1.281 105 A HN 1.423 nan 8.150 nan 0.000 0.402 106 L N 2.250 123.521 121.223 0.080 0.000 2.386 106 L HA 0.885 5.224 4.340 -0.000 0.000 0.271 106 L C -1.235 175.732 176.870 0.160 0.000 0.993 106 L CA -0.633 54.312 54.840 0.175 0.000 0.819 106 L CB 1.861 44.157 42.059 0.395 0.000 1.294 106 L HN 0.945 nan 8.230 nan 0.000 0.414 107 V N 5.766 125.744 119.914 0.105 0.000 2.789 107 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 107 V C -0.777 175.399 176.094 0.137 0.000 1.073 107 V CA -0.742 61.624 62.300 0.111 0.000 0.921 107 V CB 2.274 34.144 31.823 0.077 0.000 1.009 107 V HN 0.756 nan 8.190 nan 0.000 0.426 108 L N 5.425 126.752 121.223 0.173 0.000 2.349 108 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 108 L C 1.808 178.754 176.870 0.128 0.000 1.115 108 L CA 0.463 55.400 54.840 0.161 0.000 0.820 108 L CB 1.098 43.282 42.059 0.207 0.000 1.135 108 L HN 0.862 nan 8.230 nan 0.000 0.445 109 G N 1.226 110.083 108.800 0.095 0.000 2.498 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 109 G C 0.711 175.683 174.900 0.119 0.000 1.119 109 G CA 0.636 45.791 45.100 0.091 0.000 0.766 109 G HN 0.866 nan 8.290 nan 0.000 0.552 110 D N -0.851 119.613 120.400 0.107 0.000 2.424 110 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 110 D C 0.094 176.419 176.300 0.042 0.000 1.150 110 D CA -0.550 53.494 54.000 0.074 0.000 0.831 110 D CB -0.754 40.081 40.800 0.057 0.000 0.981 110 D HN 0.136 nan 8.370 nan 0.000 0.500 111 N N 1.034 119.775 118.700 0.068 0.000 2.414 111 N HA 0.250 4.990 4.740 -0.000 0.000 0.256 111 N C -0.984 174.427 175.510 -0.163 0.000 1.029 111 N CA -0.438 52.601 53.050 -0.017 0.000 0.948 111 N CB 1.742 40.232 38.487 0.005 0.000 1.102 111 N HN 0.176 nan 8.380 nan 0.000 0.496 112 L N 4.654 125.717 121.223 -0.268 0.000 2.280 112 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 112 L C -1.387 175.287 176.870 -0.327 0.000 1.023 112 L CA -0.672 54.039 54.840 -0.215 0.000 0.819 112 L CB 0.284 42.166 42.059 -0.295 0.000 1.212 112 L HN 0.472 nan 8.230 nan 0.000 0.420 113 Y N 4.191 124.507 120.300 0.025 0.000 2.446 113 Y HA 0.502 5.052 4.550 -0.000 0.000 0.338 113 Y C -0.817 175.009 175.900 -0.123 0.000 1.055 113 Y CA -0.472 57.537 58.100 -0.152 0.000 1.101 113 Y CB 1.841 39.969 38.460 -0.553 0.000 1.221 113 Y HN 0.506 nan 8.280 nan 0.000 0.460 114 Y N 0.766 121.056 120.300 -0.017 0.000 2.470 114 Y HA 0.784 5.334 4.550 -0.000 0.000 0.341 114 Y C -0.425 175.580 175.900 0.176 0.000 1.021 114 Y CA -0.548 57.591 58.100 0.066 0.000 1.025 114 Y CB 1.944 40.544 38.460 0.233 0.000 1.266 114 Y HN 0.808 nan 8.280 nan 0.000 0.448 115 G N 2.703 111.058 108.800 -0.742 0.000 2.343 115 G HA2 0.162 4.122 3.960 -0.000 0.000 0.289 115 G HA3 0.162 4.122 3.960 -0.000 0.000 0.289 115 G C -2.289 172.469 174.900 -0.236 0.000 1.295 115 G CA -1.096 43.636 45.100 -0.613 0.000 0.869 115 G HN 0.938 nan 8.290 nan 0.000 0.522 116 H N 0.720 119.616 119.070 -0.289 0.000 2.562 116 H HA 0.550 5.106 4.556 -0.000 0.000 0.314 116 H C 0.365 175.745 175.328 0.085 0.000 1.079 116 H CA 0.965 56.948 56.048 -0.108 0.000 1.349 116 H CB 1.081 30.750 29.762 -0.155 0.000 1.432 116 H HN 0.623 nan 8.280 nan 0.000 0.479 117 D N 3.974 124.116 120.400 -0.430 0.000 2.716 117 D HA -0.252 4.388 4.640 -0.000 0.000 0.239 117 D C 0.252 176.625 176.300 0.122 0.000 1.125 117 D CA 0.464 54.311 54.000 -0.255 0.000 0.681 117 D CB -1.343 39.189 40.800 -0.447 0.000 1.070 117 D HN 0.534 nan 8.370 nan 0.000 0.432 118 F N 0.170 120.139 119.950 0.031 0.000 2.451 118 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 118 F C 2.036 177.789 175.800 -0.078 0.000 1.101 118 F CA 1.750 59.739 58.000 -0.018 0.000 1.436 118 F CB -0.255 38.741 39.000 -0.007 0.000 1.074 118 F HN 0.396 nan 8.300 nan 0.000 0.553 119 H N -0.574 118.451 119.070 -0.075 0.000 2.357 119 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 119 H C 2.222 177.465 175.328 -0.142 0.000 1.082 119 H CA 2.108 58.075 56.048 -0.134 0.000 1.342 119 H CB 0.001 29.715 29.762 -0.080 0.000 1.389 119 H HN 0.209 nan 8.280 nan 0.000 0.511 120 E N 0.023 120.311 120.200 0.146 0.000 2.152 120 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 120 E C 2.133 178.718 176.600 -0.026 0.000 0.983 120 E CA 0.690 57.145 56.400 0.092 0.000 0.818 120 E CB -0.346 29.389 29.700 0.058 0.000 0.758 120 E HN 0.491 nan 8.360 nan 0.000 0.467 121 L N 0.001 121.186 121.223 -0.064 0.000 1.994 121 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 121 L C 2.076 178.816 176.870 -0.216 0.000 1.071 121 L CA 1.709 56.482 54.840 -0.112 0.000 0.745 121 L CB -0.407 41.539 42.059 -0.187 0.000 0.892 121 L HN 0.239 nan 8.230 nan 0.000 0.431 122 L N -1.008 119.954 121.223 -0.434 0.000 2.072 122 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 122 L C 2.612 179.246 176.870 -0.394 0.000 1.079 122 L CA 1.065 55.620 54.840 -0.475 0.000 0.752 122 L CB -1.579 40.129 42.059 -0.586 0.000 0.906 122 L HN 0.438 nan 8.230 nan 0.000 0.436 123 G N -0.081 108.528 108.800 -0.318 0.000 2.556 123 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 123 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 123 G C 1.711 176.505 174.900 -0.178 0.000 1.156 123 G CA 1.327 46.303 45.100 -0.206 0.000 0.766 123 G HN 0.393 nan 8.290 nan 0.000 0.583 124 S N 1.153 116.751 115.700 -0.171 0.000 2.348 124 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 124 S C 2.806 177.248 174.600 -0.262 0.000 1.033 124 S CA 1.342 59.442 58.200 -0.168 0.000 1.010 124 S CB -0.561 62.559 63.200 -0.132 0.000 0.891 124 S HN 0.646 nan 8.310 nan 0.000 0.442 125 A N 1.080 123.653 122.820 -0.412 0.000 1.972 125 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 125 A C 2.258 179.488 177.584 -0.591 0.000 1.169 125 A CA 1.843 53.521 52.037 -0.599 0.000 0.635 125 A CB -0.908 17.510 19.000 -0.970 0.000 0.810 125 A HN 0.478 nan 8.150 nan 0.000 0.446 126 S N -1.094 114.275 115.700 -0.552 0.000 2.399 126 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 126 S C 1.952 176.498 174.600 -0.091 0.000 1.022 126 S CA 1.548 59.609 58.200 -0.231 0.000 0.983 126 S CB -0.279 62.844 63.200 -0.128 0.000 0.803 126 S HN 0.572 nan 8.310 nan 0.000 0.480 127 Q N 0.545 120.273 119.800 -0.120 0.000 2.354 127 Q HA 0.223 4.563 4.340 -0.000 0.000 0.203 127 Q C 0.480 176.447 176.000 -0.054 0.000 0.933 127 Q CA 0.278 56.045 55.803 -0.061 0.000 0.901 127 Q CB -0.229 28.474 28.738 -0.058 0.000 1.007 127 Q HN 0.500 nan 8.270 nan 0.000 0.495 128 R N 1.551 122.000 120.500 -0.085 0.000 2.446 128 R HA 0.009 4.349 4.340 -0.000 0.000 0.325 128 R C 1.034 177.316 176.300 -0.029 0.000 0.997 128 R CA 0.243 56.303 56.100 -0.067 0.000 1.010 128 R CB 0.250 30.487 30.300 -0.105 0.000 0.946 128 R HN 0.225 nan 8.270 nan 0.000 0.422 129 Q N 0.611 120.405 119.800 -0.011 0.000 2.392 129 Q HA -0.000 4.340 4.340 -0.000 0.000 0.203 129 Q C 0.158 176.172 176.000 0.024 0.000 0.917 129 Q CA 0.578 56.388 55.803 0.011 0.000 0.939 129 Q CB 0.854 29.598 28.738 0.011 0.000 1.063 129 Q HN 0.642 nan 8.270 nan 0.000 0.516 130 T N -2.814 111.750 114.554 0.016 0.000 2.887 130 T HA 0.742 5.092 4.350 -0.000 0.000 0.288 130 T C 0.330 175.053 174.700 0.038 0.000 1.021 130 T CA -0.207 61.917 62.100 0.041 0.000 1.000 130 T CB 2.165 71.054 68.868 0.036 0.000 1.034 130 T HN 0.317 nan 8.240 nan 0.000 0.467 131 G N 0.683 109.545 108.800 0.103 0.000 2.660 131 G HA2 0.438 4.398 3.960 -0.000 0.000 0.247 131 G HA3 0.438 4.398 3.960 -0.000 0.000 0.247 131 G C -0.429 174.374 174.900 -0.161 0.000 1.328 131 G CA -0.267 44.877 45.100 0.073 0.000 0.884 131 G HN 1.854 nan 8.290 nan 0.000 0.531 132 A N -0.937 121.619 122.820 -0.439 0.000 2.413 132 A HA 0.971 5.291 4.320 -0.000 0.000 0.307 132 A C -0.022 177.329 177.584 -0.388 0.000 1.087 132 A CA 0.560 52.226 52.037 -0.619 0.000 0.750 132 A CB 1.847 20.159 19.000 -1.146 0.000 1.296 132 A HN 1.999 nan 8.150 nan 0.000 0.423 133 S N -0.185 115.295 115.700 -0.366 0.000 2.521 133 S HA 0.754 5.224 4.470 -0.000 0.000 0.295 133 S C -0.422 173.981 174.600 -0.328 0.000 1.098 133 S CA -0.364 57.623 58.200 -0.356 0.000 0.999 133 S CB 1.517 64.457 63.200 -0.433 0.000 1.034 133 S HN 1.840 nan 8.310 nan 0.000 0.483 134 V N -0.537 119.128 119.914 -0.415 0.000 3.159 134 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 134 V C -1.894 173.868 176.094 -0.554 0.000 1.190 134 V CA -1.088 61.039 62.300 -0.287 0.000 1.037 134 V CB 1.480 33.289 31.823 -0.023 0.000 1.060 134 V HN 0.679 nan 8.190 nan 0.000 0.437 135 F N 1.211 121.082 119.950 -0.131 0.000 2.520 135 F HA 0.913 5.440 4.527 -0.000 0.000 0.322 135 F C 0.534 176.309 175.800 -0.042 0.000 1.103 135 F CA -0.335 57.599 58.000 -0.110 0.000 0.926 135 F CB 2.089 40.966 39.000 -0.204 0.000 1.154 135 F HN 0.927 nan 8.300 nan 0.000 0.453 136 A N 2.940 125.901 122.820 0.234 0.000 2.317 136 A HA 0.720 5.040 4.320 -0.000 0.000 0.327 136 A C -2.079 175.813 177.584 0.513 0.000 1.178 136 A CA -0.601 51.641 52.037 0.341 0.000 0.817 136 A CB 0.715 19.951 19.000 0.394 0.000 1.189 136 A HN 0.748 nan 8.150 nan 0.000 0.489 137 Y N 2.003 122.534 120.300 0.386 0.000 2.421 137 Y HA 0.331 4.881 4.550 -0.000 0.000 0.339 137 Y C -0.090 175.960 175.900 0.250 0.000 0.996 137 Y CA -0.598 57.735 58.100 0.388 0.000 1.046 137 Y CB 1.326 39.985 38.460 0.333 0.000 1.226 137 Y HN 0.812 nan 8.280 nan 0.000 0.445 138 H N 5.792 124.666 119.070 -0.327 0.000 2.899 138 H HA 0.435 4.991 4.556 -0.000 0.000 0.303 138 H C -0.844 174.292 175.328 -0.321 0.000 1.042 138 H CA 0.662 56.325 56.048 -0.643 0.000 1.479 138 H CB 0.418 29.777 29.762 -0.673 0.000 1.493 138 H HN 0.600 nan 8.280 nan 0.000 0.534 139 V N 3.595 123.386 119.914 -0.206 0.000 2.864 139 V HA 0.177 4.297 4.120 -0.000 0.000 0.314 139 V C 0.967 177.041 176.094 -0.034 0.000 1.073 139 V CA -1.002 61.295 62.300 -0.004 0.000 0.956 139 V CB 1.826 33.693 31.823 0.073 0.000 1.023 139 V HN 0.618 nan 8.190 nan 0.000 0.435 140 L N 1.861 123.112 121.223 0.046 0.000 2.083 140 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 140 L C 1.044 177.934 176.870 0.033 0.000 1.083 140 L CA 2.228 57.091 54.840 0.039 0.000 0.752 140 L CB -0.505 41.579 42.059 0.041 0.000 0.899 140 L HN 1.055 nan 8.230 nan 0.000 0.433 141 D N -1.717 118.725 120.400 0.071 0.000 2.634 141 D HA 0.206 4.846 4.640 -0.000 0.000 0.318 141 D C -1.951 174.449 176.300 0.167 0.000 1.226 141 D CA -2.163 51.888 54.000 0.085 0.000 0.899 141 D CB 0.043 40.885 40.800 0.070 0.000 1.025 141 D HN 0.201 nan 8.370 nan 0.000 0.501 142 P HA -0.225 nan 4.420 nan 0.000 0.219 142 P C 1.269 178.698 177.300 0.214 0.000 1.146 142 P CA 1.182 64.409 63.100 0.212 0.000 0.808 142 P CB 0.295 32.052 31.700 0.095 0.000 0.779 143 E N 1.169 121.432 120.200 0.104 0.000 2.463 143 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 143 E C 1.521 178.113 176.600 -0.013 0.000 1.045 143 E CA 0.828 57.260 56.400 0.053 0.000 0.872 143 E CB -0.667 29.048 29.700 0.025 0.000 0.797 143 E HN 0.323 nan 8.360 nan 0.000 0.538 144 R N -0.645 119.797 120.500 -0.097 0.000 2.297 144 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 144 R C 0.085 176.049 176.300 -0.559 0.000 0.943 144 R CA 0.308 56.178 56.100 -0.382 0.000 1.038 144 R CB 0.149 30.067 30.300 -0.636 0.000 0.957 144 R HN 0.171 nan 8.270 nan 0.000 0.484 145 Y N -1.141 119.224 120.300 0.109 0.000 2.686 145 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 145 Y C 1.030 177.012 175.900 0.137 0.000 1.082 145 Y CA -1.507 56.688 58.100 0.157 0.000 1.158 145 Y CB 0.543 39.144 38.460 0.235 0.000 1.333 145 Y HN -0.139 nan 8.280 nan 0.000 0.519 146 G N 0.479 109.497 108.800 0.363 0.000 2.365 146 G HA2 0.438 4.398 3.960 -0.000 0.000 0.249 146 G HA3 0.438 4.398 3.960 -0.000 0.000 0.249 146 G C -1.211 173.836 174.900 0.244 0.000 1.288 146 G CA -0.182 45.068 45.100 0.248 0.000 0.887 146 G HN 0.343 nan 8.290 nan 0.000 0.524 147 V N 2.853 122.869 119.914 0.169 0.000 2.540 147 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 147 V C -0.110 176.026 176.094 0.070 0.000 1.035 147 V CA -0.892 61.495 62.300 0.145 0.000 0.873 147 V CB 1.696 33.597 31.823 0.129 0.000 0.992 147 V HN 0.614 nan 8.190 nan 0.000 0.428 148 V N 4.750 124.690 119.914 0.043 0.000 2.384 148 V HA 0.567 4.687 4.120 -0.000 0.000 0.287 148 V C -0.152 175.801 176.094 -0.235 0.000 1.020 148 V CA -0.172 62.042 62.300 -0.144 0.000 0.850 148 V CB 1.524 33.193 31.823 -0.257 0.000 0.987 148 V HN 1.043 nan 8.190 nan 0.000 0.436 149 E N 5.420 125.474 120.200 -0.244 0.000 2.231 149 E HA 0.503 4.853 4.350 -0.000 0.000 0.277 149 E C -1.649 174.758 176.600 -0.322 0.000 0.999 149 E CA -0.550 55.762 56.400 -0.147 0.000 0.827 149 E CB 1.284 30.966 29.700 -0.031 0.000 1.101 149 E HN 0.645 nan 8.360 nan 0.000 0.393 150 F N 2.165 122.126 119.950 0.019 0.000 2.546 150 F HA 0.216 4.743 4.527 -0.000 0.000 0.320 150 F C 0.410 176.213 175.800 0.003 0.000 1.076 150 F CA -0.937 57.057 58.000 -0.011 0.000 0.928 150 F CB 1.246 40.212 39.000 -0.056 0.000 1.189 150 F HN 0.467 nan 8.300 nan 0.000 0.465 151 D N 0.264 120.772 120.400 0.180 0.000 2.447 151 D HA 0.088 4.728 4.640 -0.000 0.000 0.265 151 D C 0.733 177.088 176.300 0.092 0.000 1.250 151 D CA -0.322 53.742 54.000 0.106 0.000 1.046 151 D CB 0.334 41.175 40.800 0.068 0.000 1.095 151 D HN 0.648 nan 8.370 nan 0.000 0.555 152 Q N -0.664 119.171 119.800 0.059 0.000 2.152 152 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 152 Q C 1.613 177.626 176.000 0.022 0.000 0.985 152 Q CA 1.639 57.465 55.803 0.039 0.000 0.863 152 Q CB -0.370 28.386 28.738 0.030 0.000 0.904 152 Q HN 0.724 nan 8.270 nan 0.000 0.422 153 G N -0.962 107.851 108.800 0.023 0.000 3.448 153 G HA2 0.333 4.293 3.960 -0.000 0.000 0.261 153 G HA3 0.333 4.293 3.960 -0.000 0.000 0.261 153 G C 0.759 175.656 174.900 -0.004 0.000 1.173 153 G CA 0.198 45.302 45.100 0.006 0.000 0.835 153 G HN 0.444 nan 8.290 nan 0.000 0.534 154 G N 0.253 109.050 108.800 -0.004 0.000 2.179 154 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 154 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 154 G C 0.468 175.424 174.900 0.094 0.000 0.977 154 G CA 0.366 45.438 45.100 -0.046 0.000 0.641 154 G HN 0.658 nan 8.290 nan 0.000 0.533 155 K N 0.822 121.308 120.400 0.144 0.000 2.205 155 K HA 0.695 5.015 4.320 -0.000 0.000 0.279 155 K C 0.612 177.345 176.600 0.222 0.000 1.027 155 K CA -0.049 56.334 56.287 0.160 0.000 0.932 155 K CB 1.607 34.150 32.500 0.071 0.000 1.032 155 K HN 0.569 nan 8.250 nan 0.000 0.466 156 A N 2.883 125.786 122.820 0.138 0.000 2.511 156 A HA 0.177 4.497 4.320 -0.000 0.000 0.242 156 A C 0.847 178.377 177.584 -0.091 0.000 1.069 156 A CA -0.215 51.721 52.037 -0.167 0.000 0.763 156 A CB -0.533 18.323 19.000 -0.241 0.000 1.001 156 A HN 0.973 nan 8.150 nan 0.000 0.498 157 I N -0.131 120.369 120.570 -0.117 0.000 4.592 157 I HA 0.306 4.476 4.170 -0.000 0.000 0.329 157 I C 0.437 176.521 176.117 -0.054 0.000 1.309 157 I CA 0.443 61.711 61.300 -0.053 0.000 1.243 157 I CB 0.254 38.246 38.000 -0.014 0.000 1.241 157 I HN 0.553 nan 8.210 nan 0.000 0.434 158 S N 0.901 116.548 115.700 -0.090 0.000 2.547 158 S HA 0.741 5.211 4.470 -0.000 0.000 0.270 158 S C -1.297 173.265 174.600 -0.065 0.000 1.150 158 S CA -0.704 57.464 58.200 -0.054 0.000 0.850 158 S CB 2.082 65.267 63.200 -0.024 0.000 1.118 158 S HN 0.221 nan 8.310 nan 0.000 0.461 159 L N 1.691 122.899 121.223 -0.024 0.000 2.381 159 L HA 0.746 5.086 4.340 -0.000 0.000 0.268 159 L C -0.829 176.055 176.870 0.023 0.000 0.997 159 L CA -0.553 54.287 54.840 0.000 0.000 0.818 159 L CB 2.021 44.092 42.059 0.020 0.000 1.310 159 L HN 0.721 nan 8.230 nan 0.000 0.416 160 E N 1.892 122.117 120.200 0.042 0.000 2.291 160 E HA 0.207 4.557 4.350 -0.000 0.000 0.276 160 E C -1.419 175.224 176.600 0.071 0.000 0.896 160 E CA -0.754 55.675 56.400 0.048 0.000 0.774 160 E CB 2.770 32.495 29.700 0.042 0.000 1.227 160 E HN 0.384 nan 8.360 nan 0.000 0.413 161 E N 2.324 122.564 120.200 0.067 0.000 2.257 161 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 161 E C -0.668 175.970 176.600 0.064 0.000 1.049 161 E CA -0.010 56.437 56.400 0.079 0.000 0.876 161 E CB 0.237 29.977 29.700 0.066 0.000 1.035 161 E HN 0.371 nan 8.360 nan 0.000 0.419 162 K N 3.663 124.107 120.400 0.074 0.000 3.311 162 K HA -0.152 4.167 4.320 -0.000 0.000 0.270 162 K C -2.176 174.445 176.600 0.036 0.000 0.927 162 K CA 0.611 56.923 56.287 0.043 0.000 0.706 162 K CB -1.307 31.200 32.500 0.012 0.000 1.418 162 K HN 0.561 nan 8.250 nan 0.000 0.459 163 P HA -0.066 nan 4.420 nan 0.000 0.267 163 P C 0.640 177.958 177.300 0.030 0.000 1.205 163 P CA -0.011 63.112 63.100 0.038 0.000 0.765 163 P CB 0.789 32.517 31.700 0.046 0.000 0.828 164 L N 2.548 123.784 121.223 0.022 0.000 2.131 164 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 164 L C 1.335 178.218 176.870 0.021 0.000 1.092 164 L CA 1.877 56.727 54.840 0.017 0.000 0.759 164 L CB -0.729 41.338 42.059 0.013 0.000 0.903 164 L HN 0.464 nan 8.230 nan 0.000 0.435 165 E N -0.152 120.063 120.200 0.024 0.000 2.916 165 E HA 0.242 4.592 4.350 -0.000 0.000 0.217 165 E C -2.241 174.379 176.600 0.034 0.000 1.100 165 E CA -1.887 54.529 56.400 0.027 0.000 0.891 165 E CB 0.519 30.233 29.700 0.024 0.000 1.311 165 E HN 0.058 nan 8.360 nan 0.000 0.421 166 P HA -0.037 nan 4.420 nan 0.000 0.266 166 P C 0.156 177.486 177.300 0.051 0.000 1.195 166 P CA 0.137 63.267 63.100 0.050 0.000 0.768 166 P CB 0.857 32.589 31.700 0.054 0.000 0.838 167 K N 0.327 120.762 120.400 0.057 0.000 2.400 167 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 167 K C 0.810 177.462 176.600 0.087 0.000 1.033 167 K CA 0.363 56.687 56.287 0.062 0.000 1.021 167 K CB 0.217 32.748 32.500 0.052 0.000 0.808 167 K HN 0.647 nan 8.250 nan 0.000 0.505 168 S N -1.333 114.425 115.700 0.097 0.000 2.672 168 S HA 0.275 4.745 4.470 -0.000 0.000 0.271 168 S C -0.610 174.023 174.600 0.056 0.000 1.171 168 S CA -1.021 57.259 58.200 0.133 0.000 0.817 168 S CB 0.801 64.161 63.200 0.266 0.000 1.150 168 S HN -0.071 nan 8.310 nan 0.000 0.478 169 N N -0.158 118.507 118.700 -0.057 0.000 2.235 169 N HA 0.232 4.972 4.740 -0.000 0.000 0.209 169 N C -1.386 173.852 175.510 -0.453 0.000 1.122 169 N CA 0.160 53.006 53.050 -0.341 0.000 0.845 169 N CB -0.084 37.962 38.487 -0.736 0.000 1.004 169 N HN 0.539 nan 8.380 nan 0.000 0.499 170 Y N 1.030 121.337 120.300 0.011 0.000 2.383 170 Y HA 0.438 4.988 4.550 -0.000 0.000 0.344 170 Y C 0.625 176.605 175.900 0.134 0.000 0.986 170 Y CA -0.820 57.353 58.100 0.122 0.000 1.175 170 Y CB 0.900 39.545 38.460 0.309 0.000 1.152 170 Y HN -0.063 nan 8.280 nan 0.000 0.511 171 A N 3.253 126.214 122.820 0.236 0.000 2.304 171 A HA 0.622 4.942 4.320 -0.000 0.000 0.301 171 A C -0.639 177.053 177.584 0.180 0.000 1.132 171 A CA -0.691 51.475 52.037 0.214 0.000 0.819 171 A CB 0.455 19.511 19.000 0.093 0.000 1.094 171 A HN 0.538 nan 8.150 nan 0.000 0.492 172 V N 2.924 122.933 119.914 0.158 0.000 2.455 172 V HA 0.307 4.427 4.120 -0.000 0.000 0.273 172 V C 1.225 177.271 176.094 -0.079 0.000 1.045 172 V CA 0.179 62.536 62.300 0.094 0.000 0.976 172 V CB 0.495 32.431 31.823 0.189 0.000 0.993 172 V HN 1.114 nan 8.190 nan 0.000 0.475 173 T N 2.012 116.340 114.554 -0.376 0.000 2.754 173 T HA 0.315 4.665 4.350 -0.000 0.000 0.286 173 T C 1.051 175.435 174.700 -0.526 0.000 0.997 173 T CA 0.069 61.626 62.100 -0.905 0.000 0.982 173 T CB 1.175 69.307 68.868 -1.226 0.000 1.027 173 T HN 0.825 nan 8.240 nan 0.000 0.529 174 G N 0.287 108.863 108.800 -0.374 0.000 3.530 174 G HA2 0.451 4.411 3.960 -0.000 0.000 0.269 174 G HA3 0.451 4.411 3.960 -0.000 0.000 0.269 174 G C -0.507 174.185 174.900 -0.347 0.000 1.314 174 G CA -0.336 44.661 45.100 -0.172 0.000 1.441 174 G HN 0.736 nan 8.290 nan 0.000 0.595 175 L N 0.099 120.862 121.223 -0.766 0.000 2.528 175 L HA 0.692 5.032 4.340 -0.000 0.000 0.267 175 L C -1.935 174.671 176.870 -0.439 0.000 0.961 175 L CA -1.389 53.176 54.840 -0.458 0.000 0.866 175 L CB 1.114 42.960 42.059 -0.355 0.000 1.248 175 L HN 0.142 nan 8.230 nan 0.000 0.404 176 Y N 4.249 124.560 120.300 0.018 0.000 2.492 176 Y HA 0.681 5.231 4.550 -0.000 0.000 0.346 176 Y C -1.034 174.651 175.900 -0.357 0.000 0.997 176 Y CA -0.710 57.343 58.100 -0.079 0.000 1.025 176 Y CB 2.038 40.479 38.460 -0.031 0.000 1.263 176 Y HN 0.383 nan 8.280 nan 0.000 0.454 177 F N 2.044 121.760 119.950 -0.389 0.000 2.482 177 F HA 0.622 5.149 4.527 -0.000 0.000 0.331 177 F C -0.895 174.477 175.800 -0.713 0.000 1.115 177 F CA -1.284 56.511 58.000 -0.341 0.000 0.955 177 F CB 1.239 40.118 39.000 -0.200 0.000 1.136 177 F HN 0.353 nan 8.300 nan 0.000 0.452 178 Y N 0.789 121.154 120.300 0.108 0.000 2.545 178 Y HA 0.356 4.906 4.550 -0.000 0.000 0.348 178 Y C -0.103 175.826 175.900 0.048 0.000 1.002 178 Y CA -1.347 56.749 58.100 -0.005 0.000 1.039 178 Y CB 1.476 39.930 38.460 -0.011 0.000 1.271 178 Y HN 0.588 nan 8.280 nan 0.000 0.467 179 D N -0.206 120.338 120.400 0.240 0.000 2.469 179 D HA 0.088 4.728 4.640 -0.000 0.000 0.278 179 D C 0.394 176.798 176.300 0.174 0.000 1.231 179 D CA -0.330 53.780 54.000 0.183 0.000 1.075 179 D CB 0.404 41.298 40.800 0.158 0.000 1.121 179 D HN 0.525 nan 8.370 nan 0.000 0.571 180 Q N -1.238 118.628 119.800 0.111 0.000 2.437 180 Q HA -0.069 4.271 4.340 -0.000 0.000 0.210 180 Q C 1.875 177.904 176.000 0.048 0.000 0.972 180 Q CA 1.160 57.005 55.803 0.070 0.000 0.903 180 Q CB -0.226 28.537 28.738 0.042 0.000 0.967 180 Q HN 0.481 nan 8.270 nan 0.000 0.486 181 Q N -0.643 119.198 119.800 0.068 0.000 2.297 181 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 181 Q C 2.013 177.964 176.000 -0.082 0.000 0.962 181 Q CA 0.841 56.634 55.803 -0.017 0.000 0.879 181 Q CB -0.044 28.653 28.738 -0.068 0.000 0.947 181 Q HN 0.278 nan 8.270 nan 0.000 0.462 182 V N 0.370 120.255 119.914 -0.049 0.000 2.343 182 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 182 V C 2.068 177.962 176.094 -0.333 0.000 1.051 182 V CA 1.492 63.611 62.300 -0.302 0.000 1.036 182 V CB -0.140 31.286 31.823 -0.660 0.000 0.654 182 V HN 0.195 nan 8.190 nan 0.000 0.451 183 V N 0.412 120.235 119.914 -0.153 0.000 2.343 183 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 183 V C 2.306 178.359 176.094 -0.068 0.000 1.051 183 V CA 2.445 64.712 62.300 -0.054 0.000 1.036 183 V CB -0.812 31.028 31.823 0.028 0.000 0.654 183 V HN 0.595 nan 8.190 nan 0.000 0.451 184 D N -0.202 120.150 120.400 -0.079 0.000 2.178 184 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 184 D C 2.012 178.246 176.300 -0.109 0.000 0.974 184 D CA 1.095 55.048 54.000 -0.078 0.000 0.841 184 D CB -0.161 40.597 40.800 -0.069 0.000 0.953 184 D HN 0.407 nan 8.370 nan 0.000 0.478 185 I N 0.844 121.313 120.570 -0.169 0.000 2.252 185 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 185 I C 2.359 178.383 176.117 -0.156 0.000 1.102 185 I CA 0.942 62.125 61.300 -0.195 0.000 1.385 185 I CB -0.167 37.653 38.000 -0.300 0.000 1.064 185 I HN -0.069 nan 8.210 nan 0.000 0.414 186 A N 0.628 123.348 122.820 -0.166 0.000 2.019 186 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 186 A C 2.359 179.918 177.584 -0.041 0.000 1.164 186 A CA 1.300 53.280 52.037 -0.094 0.000 0.644 186 A CB -0.526 18.454 19.000 -0.033 0.000 0.805 186 A HN 0.320 nan 8.150 nan 0.000 0.449 187 R N -0.413 120.062 120.500 -0.042 0.000 2.092 187 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 187 R C 0.840 177.123 176.300 -0.028 0.000 1.119 187 R CA 1.409 57.495 56.100 -0.024 0.000 0.970 187 R CB -0.244 30.042 30.300 -0.024 0.000 0.864 187 R HN 0.407 nan 8.270 nan 0.000 0.440 188 D N 0.298 120.672 120.400 -0.043 0.000 2.355 188 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 188 D C 0.353 176.632 176.300 -0.035 0.000 1.004 188 D CA 0.432 54.408 54.000 -0.040 0.000 0.880 188 D CB 0.102 40.871 40.800 -0.051 0.000 0.911 188 D HN 0.106 nan 8.370 nan 0.000 0.528 189 L N 1.263 122.465 121.223 -0.035 0.000 2.456 189 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 189 L C 0.687 177.548 176.870 -0.015 0.000 1.189 189 L CA 0.002 54.826 54.840 -0.027 0.000 0.846 189 L CB 0.480 42.525 42.059 -0.023 0.000 1.111 189 L HN -0.285 nan 8.230 nan 0.000 0.475 190 K N 2.767 123.160 120.400 -0.012 0.000 2.164 190 K HA 0.496 4.816 4.320 -0.000 0.000 0.258 190 K C -2.350 174.249 176.600 -0.002 0.000 0.951 190 K CA -2.341 53.942 56.287 -0.006 0.000 0.844 190 K CB 0.880 33.376 32.500 -0.006 0.000 1.099 190 K HN 0.194 nan 8.250 nan 0.000 0.435 191 P HA -0.023 nan 4.420 nan 0.000 0.266 191 P C 0.166 177.469 177.300 0.005 0.000 1.195 191 P CA 0.048 63.151 63.100 0.005 0.000 0.768 191 P CB 0.390 32.093 31.700 0.006 0.000 0.838 192 S N 4.478 120.183 115.700 0.008 0.000 2.641 192 S HA 0.100 4.570 4.470 -0.000 0.000 0.251 192 S C -1.170 173.435 174.600 0.007 0.000 1.332 192 S CA -0.528 57.677 58.200 0.008 0.000 0.968 192 S CB -0.999 62.209 63.200 0.013 0.000 0.987 192 S HN 0.359 nan 8.310 nan 0.000 0.587 193 P HA -0.131 nan 4.420 nan 0.000 0.215 193 P C 1.161 178.465 177.300 0.006 0.000 1.157 193 P CA 1.398 64.502 63.100 0.006 0.000 0.863 193 P CB -0.288 31.416 31.700 0.006 0.000 0.787 194 R N -0.043 120.462 120.500 0.007 0.000 2.362 194 R HA 0.214 4.554 4.340 -0.000 0.000 0.204 194 R C 1.231 177.535 176.300 0.007 0.000 1.088 194 R CA 0.797 56.901 56.100 0.006 0.000 1.121 194 R CB -1.581 28.723 30.300 0.007 0.000 0.954 194 R HN 0.166 nan 8.270 nan 0.000 0.478 195 G N -0.151 108.653 108.800 0.007 0.000 2.160 195 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 195 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 195 G C -0.619 174.287 174.900 0.010 0.000 1.008 195 G CA 0.310 45.414 45.100 0.008 0.000 0.724 195 G HN 0.520 nan 8.290 nan 0.000 0.514 196 E N -0.610 119.597 120.200 0.012 0.000 2.266 196 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 196 E C -0.058 176.552 176.600 0.016 0.000 0.879 196 E CA -1.021 55.389 56.400 0.016 0.000 0.762 196 E CB 1.777 31.489 29.700 0.020 0.000 1.199 196 E HN 0.192 nan 8.360 nan 0.000 0.422 197 L N 2.842 124.076 121.223 0.018 0.000 2.363 197 L HA 0.116 4.456 4.340 -0.000 0.000 0.286 197 L C 0.389 177.272 176.870 0.023 0.000 1.106 197 L CA -0.237 54.614 54.840 0.017 0.000 0.859 197 L CB -0.002 42.069 42.059 0.020 0.000 1.223 197 L HN 0.168 nan 8.230 nan 0.000 0.446 198 E N 2.674 122.886 120.200 0.019 0.000 2.290 198 E HA 0.005 4.355 4.350 -0.000 0.000 0.277 198 E C 0.875 177.484 176.600 0.015 0.000 1.035 198 E CA -0.150 56.266 56.400 0.025 0.000 0.873 198 E CB 1.995 31.712 29.700 0.027 0.000 1.029 198 E HN 0.458 nan 8.360 nan 0.000 0.419 199 I N 3.136 123.713 120.570 0.011 0.000 2.361 199 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 199 I C 1.750 177.859 176.117 -0.013 0.000 1.133 199 I CA 1.578 62.851 61.300 -0.045 0.000 1.413 199 I CB -0.003 37.894 38.000 -0.173 0.000 1.073 199 I HN 0.419 nan 8.210 nan 0.000 0.424 200 T N 0.496 115.074 114.554 0.039 0.000 2.759 200 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 200 T C 1.523 176.251 174.700 0.047 0.000 1.042 200 T CA 1.712 63.852 62.100 0.067 0.000 1.140 200 T CB -0.362 68.556 68.868 0.083 0.000 0.864 200 T HN 0.407 nan 8.240 nan 0.000 0.455 201 D N 0.685 121.100 120.400 0.026 0.000 2.117 201 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 201 D C 2.292 178.593 176.300 0.002 0.000 0.982 201 D CA 0.604 54.611 54.000 0.011 0.000 0.828 201 D CB -0.519 40.281 40.800 -0.001 0.000 0.967 201 D HN 0.213 nan 8.370 nan 0.000 0.464 202 V N 1.844 121.749 119.914 -0.015 0.000 2.255 202 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 202 V C 2.082 178.263 176.094 0.146 0.000 1.051 202 V CA 1.664 63.952 62.300 -0.022 0.000 1.018 202 V CB -0.549 31.191 31.823 -0.139 0.000 0.641 202 V HN 0.145 nan 8.190 nan 0.000 0.445 203 N N 0.126 118.926 118.700 0.167 0.000 2.104 203 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 203 N C 1.960 177.578 175.510 0.179 0.000 1.024 203 N CA 1.533 54.721 53.050 0.229 0.000 0.853 203 N CB -0.520 38.066 38.487 0.165 0.000 1.008 203 N HN 0.458 nan 8.380 nan 0.000 0.424 204 R N 0.640 121.202 120.500 0.103 0.000 2.148 204 R HA 0.045 4.385 4.340 -0.000 0.000 0.227 204 R C 1.815 178.146 176.300 0.051 0.000 1.103 204 R CA 1.020 57.159 56.100 0.064 0.000 0.983 204 R CB -0.034 30.288 30.300 0.035 0.000 0.874 204 R HN 0.188 nan 8.270 nan 0.000 0.451 205 A N -0.120 122.720 122.820 0.034 0.000 1.897 205 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 205 A C 1.721 179.272 177.584 -0.055 0.000 1.181 205 A CA 0.887 52.894 52.037 -0.050 0.000 0.620 205 A CB -0.613 18.309 19.000 -0.129 0.000 0.821 205 A HN 0.417 nan 8.150 nan 0.000 0.443 206 Y N -0.800 119.499 120.300 -0.002 0.000 2.145 206 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 206 Y C 2.279 178.177 175.900 -0.002 0.000 1.145 206 Y CA 1.359 59.463 58.100 0.007 0.000 1.148 206 Y CB -0.446 38.035 38.460 0.036 0.000 0.981 206 Y HN 0.319 nan 8.280 nan 0.000 0.507 207 L N 0.784 122.107 121.223 0.167 0.000 2.021 207 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 207 L C 1.896 178.790 176.870 0.040 0.000 1.074 207 L CA 1.947 56.831 54.840 0.073 0.000 0.760 207 L CB -0.771 41.312 42.059 0.040 0.000 0.889 207 L HN 0.261 nan 8.230 nan 0.000 0.433 208 E N -1.005 119.211 120.200 0.027 0.000 2.338 208 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 208 E C 1.829 178.429 176.600 0.000 0.000 1.007 208 E CA 0.457 56.861 56.400 0.005 0.000 0.849 208 E CB 0.013 29.709 29.700 -0.006 0.000 0.774 208 E HN 0.526 nan 8.360 nan 0.000 0.506 209 R N -0.541 119.963 120.500 0.007 0.000 2.334 209 R HA 0.095 4.435 4.340 -0.000 0.000 0.216 209 R C 0.927 177.241 176.300 0.023 0.000 0.905 209 R CA 0.437 56.540 56.100 0.005 0.000 1.064 209 R CB 0.677 30.968 30.300 -0.016 0.000 1.046 209 R HN 0.128 nan 8.270 nan 0.000 0.508 210 G N 1.638 110.456 108.800 0.031 0.000 2.198 210 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 210 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 210 G C 0.322 175.246 174.900 0.040 0.000 1.042 210 G CA 0.171 45.288 45.100 0.027 0.000 0.791 210 G HN 0.435 nan 8.290 nan 0.000 0.502 211 Q N -1.504 118.343 119.800 0.078 0.000 2.135 211 Q HA 0.400 4.740 4.340 -0.000 0.000 0.222 211 Q C 0.208 176.256 176.000 0.081 0.000 0.808 211 Q CA -0.359 55.509 55.803 0.108 0.000 1.049 211 Q CB 1.079 29.937 28.738 0.200 0.000 1.168 211 Q HN 0.454 nan 8.270 nan 0.000 0.483 212 L N 0.909 122.157 121.223 0.042 0.000 2.287 212 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 212 L C -0.744 176.084 176.870 -0.070 0.000 1.022 212 L CA -0.020 54.804 54.840 -0.026 0.000 0.814 212 L CB 1.824 43.889 42.059 0.011 0.000 1.217 212 L HN -0.184 nan 8.230 nan 0.000 0.420 213 S N 3.754 119.375 115.700 -0.132 0.000 2.480 213 S HA 0.629 5.099 4.470 -0.000 0.000 0.286 213 S C -0.587 173.901 174.600 -0.186 0.000 1.180 213 S CA -0.538 57.575 58.200 -0.145 0.000 1.075 213 S CB 1.497 64.585 63.200 -0.185 0.000 0.996 213 S HN 0.420 nan 8.310 nan 0.000 0.487 214 V N 4.557 124.392 119.914 -0.132 0.000 2.326 214 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 214 V C -0.340 175.687 176.094 -0.112 0.000 1.015 214 V CA -0.708 61.522 62.300 -0.117 0.000 0.823 214 V CB 1.219 33.025 31.823 -0.029 0.000 1.009 214 V HN 0.716 nan 8.190 nan 0.000 0.436 215 E N 4.100 124.133 120.200 -0.278 0.000 2.266 215 E HA 0.432 4.782 4.350 -0.000 0.000 0.277 215 E C -0.369 176.212 176.600 -0.032 0.000 1.018 215 E CA -0.832 55.442 56.400 -0.209 0.000 0.840 215 E CB 2.065 31.540 29.700 -0.376 0.000 1.082 215 E HN 0.292 nan 8.360 nan 0.000 0.395 216 I N 2.675 123.258 120.570 0.022 0.000 2.396 216 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 216 I C 0.631 176.876 176.117 0.212 0.000 1.056 216 I CA -0.169 61.190 61.300 0.097 0.000 1.365 216 I CB 0.040 38.044 38.000 0.007 0.000 1.407 216 I HN 0.420 nan 8.210 nan 0.000 0.509 217 M N 6.303 126.091 119.600 0.312 0.000 2.077 217 M HA 0.441 4.921 4.480 -0.000 0.000 0.348 217 M C 0.498 177.085 176.300 0.479 0.000 1.252 217 M CA -0.314 55.181 55.300 0.326 0.000 1.096 217 M CB 0.640 33.397 32.600 0.260 0.000 1.568 217 M HN 0.700 nan 8.290 nan 0.000 0.456 218 G N 3.919 113.027 108.800 0.513 0.000 2.634 218 G HA2 0.151 4.111 3.960 -0.000 0.000 0.255 218 G HA3 0.151 4.111 3.960 -0.000 0.000 0.255 218 G C 0.668 175.788 174.900 0.366 0.000 1.205 218 G CA -0.680 44.647 45.100 0.378 0.000 0.884 218 G HN 0.952 nan 8.290 nan 0.000 0.549 219 R N -0.209 120.388 120.500 0.162 0.000 2.280 219 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 219 R C 1.813 178.200 176.300 0.146 0.000 1.043 219 R CA 0.976 57.122 56.100 0.077 0.000 1.006 219 R CB -0.304 29.979 30.300 -0.029 0.000 0.885 219 R HN 0.484 nan 8.270 nan 0.000 0.467 220 G N 0.329 109.197 108.800 0.114 0.000 2.650 220 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 220 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 220 G C -0.197 174.694 174.900 -0.015 0.000 1.136 220 G CA -0.040 45.071 45.100 0.018 0.000 0.789 220 G HN 0.239 nan 8.290 nan 0.000 0.536 221 Y N 0.065 120.518 120.300 0.256 0.000 2.352 221 Y HA 0.560 5.110 4.550 -0.000 0.000 0.326 221 Y C 0.440 176.577 175.900 0.395 0.000 1.166 221 Y CA -0.946 57.320 58.100 0.278 0.000 1.182 221 Y CB 1.751 40.367 38.460 0.259 0.000 1.216 221 Y HN 0.057 nan 8.280 nan 0.000 0.474 222 A N 3.293 126.413 122.820 0.501 0.000 2.249 222 A HA 0.369 4.689 4.320 -0.000 0.000 0.314 222 A C -1.726 175.929 177.584 0.118 0.000 1.290 222 A CA -0.461 51.749 52.037 0.288 0.000 0.893 222 A CB -0.165 18.932 19.000 0.161 0.000 1.165 222 A HN 0.771 nan 8.150 nan 0.000 0.530 223 W N 5.495 126.591 121.300 -0.340 0.000 2.294 223 W HA 0.628 5.288 4.660 0.000 0.000 0.314 223 W C -1.744 174.508 176.519 -0.445 0.000 1.044 223 W CA -1.164 55.849 57.345 -0.554 0.000 1.284 223 W CB 0.551 29.454 29.460 -0.929 0.000 1.231 223 W HN 0.515 nan 8.180 nan 0.000 0.419 224 L N 6.182 127.077 121.223 -0.547 0.000 2.342 224 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 224 L C -0.323 176.182 176.870 -0.608 0.000 1.008 224 L CA -1.046 53.414 54.840 -0.633 0.000 0.818 224 L CB 1.961 43.739 42.059 -0.468 0.000 1.296 224 L HN 0.528 nan 8.230 nan 0.000 0.427 225 D N -1.586 118.494 120.400 -0.534 0.000 2.490 225 D HA 0.360 5.000 4.640 -0.000 0.000 0.232 225 D C -0.060 176.117 176.300 -0.205 0.000 1.053 225 D CA -0.587 53.240 54.000 -0.289 0.000 0.914 225 D CB 1.992 42.700 40.800 -0.153 0.000 1.431 225 D HN 0.519 nan 8.370 nan 0.000 0.483 226 T N -1.012 113.468 114.554 -0.124 0.000 3.268 226 T HA 0.368 4.718 4.350 -0.000 0.000 0.244 226 T C 1.547 176.199 174.700 -0.080 0.000 0.915 226 T CA -0.251 61.789 62.100 -0.100 0.000 0.935 226 T CB -0.116 68.702 68.868 -0.083 0.000 1.110 226 T HN 0.531 nan 8.240 nan 0.000 0.573 227 G N 2.326 111.070 108.800 -0.094 0.000 2.529 227 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.219 227 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.219 227 G C 0.828 175.653 174.900 -0.125 0.000 1.177 227 G CA 1.190 46.233 45.100 -0.095 0.000 0.773 227 G HN 0.825 nan 8.290 nan 0.000 0.573 228 T N -4.857 109.620 114.554 -0.128 0.000 2.907 228 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 228 T C 0.943 175.586 174.700 -0.095 0.000 1.066 228 T CA -0.522 61.474 62.100 -0.173 0.000 1.012 228 T CB 1.512 70.306 68.868 -0.125 0.000 1.184 228 T HN 0.144 nan 8.240 nan 0.000 0.522 229 H N 0.648 119.701 119.070 -0.029 0.000 2.353 229 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 229 H C 1.539 176.851 175.328 -0.027 0.000 1.103 229 H CA 1.998 58.033 56.048 -0.022 0.000 1.293 229 H CB -0.202 29.551 29.762 -0.014 0.000 1.372 229 H HN 0.654 nan 8.280 nan 0.000 0.501 230 D N 0.047 120.501 120.400 0.090 0.000 2.149 230 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 230 D C 2.333 178.630 176.300 -0.007 0.000 0.972 230 D CA 1.395 55.415 54.000 0.033 0.000 0.835 230 D CB -0.098 40.711 40.800 0.015 0.000 0.966 230 D HN 0.411 nan 8.370 nan 0.000 0.476 231 S N 0.679 116.359 115.700 -0.033 0.000 2.387 231 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 231 S C 2.080 176.636 174.600 -0.074 0.000 1.026 231 S CA 0.349 58.505 58.200 -0.075 0.000 0.972 231 S CB -0.397 62.739 63.200 -0.106 0.000 0.814 231 S HN 0.159 nan 8.310 nan 0.000 0.477 232 L N 0.933 122.132 121.223 -0.040 0.000 2.017 232 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 232 L C 2.291 179.151 176.870 -0.017 0.000 1.073 232 L CA 1.512 56.334 54.840 -0.030 0.000 0.745 232 L CB -1.000 41.063 42.059 0.007 0.000 0.894 232 L HN 0.351 nan 8.230 nan 0.000 0.432 233 L N 0.117 121.342 121.223 0.003 0.000 1.990 233 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 233 L C 2.533 179.398 176.870 -0.008 0.000 1.072 233 L CA 2.000 56.844 54.840 0.006 0.000 0.755 233 L CB -0.950 41.116 42.059 0.011 0.000 0.889 233 L HN 0.439 nan 8.230 nan 0.000 0.432 234 E N -1.144 119.042 120.200 -0.023 0.000 2.160 234 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 234 E C 2.099 178.677 176.600 -0.037 0.000 0.991 234 E CA 1.089 57.472 56.400 -0.028 0.000 0.810 234 E CB -0.216 29.451 29.700 -0.055 0.000 0.742 234 E HN 0.628 nan 8.360 nan 0.000 0.466 235 A N 0.940 123.713 122.820 -0.078 0.000 1.897 235 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 235 A C 2.399 179.965 177.584 -0.030 0.000 1.181 235 A CA 1.466 53.437 52.037 -0.111 0.000 0.620 235 A CB -0.929 17.964 19.000 -0.178 0.000 0.821 235 A HN 0.355 nan 8.150 nan 0.000 0.443 236 G N -0.520 108.273 108.800 -0.013 0.000 2.421 236 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 236 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 236 G C 1.587 176.454 174.900 -0.054 0.000 1.171 236 G CA 1.046 46.162 45.100 0.027 0.000 0.775 236 G HN 0.632 nan 8.290 nan 0.000 0.543 237 Q N -0.867 118.910 119.800 -0.039 0.000 2.124 237 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 237 Q C 2.183 178.134 176.000 -0.082 0.000 0.977 237 Q CA 1.065 56.821 55.803 -0.079 0.000 0.850 237 Q CB -0.255 28.465 28.738 -0.030 0.000 0.901 237 Q HN 0.553 nan 8.270 nan 0.000 0.429 238 F N 0.749 120.595 119.950 -0.174 0.000 2.146 238 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 238 F C 1.793 177.450 175.800 -0.238 0.000 1.096 238 F CA 0.837 58.723 58.000 -0.189 0.000 1.275 238 F CB 0.160 39.064 39.000 -0.161 0.000 1.008 238 F HN 0.000 nan 8.300 nan 0.000 0.480 239 I N 0.535 121.098 120.570 -0.012 0.000 2.315 239 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 239 I C 2.714 178.638 176.117 -0.321 0.000 1.117 239 I CA 1.364 62.614 61.300 -0.083 0.000 1.404 239 I CB -2.031 36.031 38.000 0.104 0.000 1.071 239 I HN 0.213 nan 8.210 nan 0.000 0.419 240 A N 0.201 122.650 122.820 -0.618 0.000 1.902 240 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 240 A C 2.447 179.750 177.584 -0.469 0.000 1.181 240 A CA 2.311 53.764 52.037 -0.973 0.000 0.623 240 A CB -0.975 17.294 19.000 -1.219 0.000 0.818 240 A HN 0.376 nan 8.150 nan 0.000 0.443 241 T N 0.303 114.633 114.554 -0.373 0.000 2.770 241 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 241 T C 1.835 176.361 174.700 -0.290 0.000 1.039 241 T CA 1.367 63.292 62.100 -0.292 0.000 1.142 241 T CB -0.365 68.326 68.868 -0.295 0.000 0.868 241 T HN 0.359 nan 8.240 nan 0.000 0.435 242 L N 0.716 121.712 121.223 -0.379 0.000 2.012 242 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 242 L C 2.748 179.520 176.870 -0.163 0.000 1.073 242 L CA 1.529 56.185 54.840 -0.307 0.000 0.748 242 L CB -0.551 41.257 42.059 -0.418 0.000 0.891 242 L HN 0.318 nan 8.230 nan 0.000 0.431 243 E N -0.079 120.035 120.200 -0.144 0.000 2.077 243 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 243 E C 1.930 178.507 176.600 -0.039 0.000 0.989 243 E CA 1.024 57.389 56.400 -0.059 0.000 0.800 243 E CB -0.101 29.607 29.700 0.013 0.000 0.746 243 E HN 0.483 nan 8.360 nan 0.000 0.452 244 N N 0.692 119.355 118.700 -0.061 0.000 2.331 244 N HA -0.121 4.619 4.740 -0.000 0.000 0.180 244 N C 1.860 177.348 175.510 -0.036 0.000 1.019 244 N CA 0.640 53.670 53.050 -0.033 0.000 0.881 244 N CB -0.021 38.440 38.487 -0.042 0.000 0.972 244 N HN 0.003 nan 8.380 nan 0.000 0.435 245 R N 1.618 122.081 120.500 -0.061 0.000 2.073 245 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 245 R C 1.812 178.100 176.300 -0.020 0.000 1.120 245 R CA 1.427 57.498 56.100 -0.047 0.000 0.967 245 R CB -0.219 30.037 30.300 -0.073 0.000 0.862 245 R HN 0.264 nan 8.270 nan 0.000 0.436 246 Q N -1.172 118.620 119.800 -0.013 0.000 2.302 246 Q HA 0.192 4.532 4.340 -0.000 0.000 0.202 246 Q C 0.738 176.761 176.000 0.039 0.000 0.936 246 Q CA 0.611 56.425 55.803 0.019 0.000 0.886 246 Q CB 0.464 29.221 28.738 0.032 0.000 0.986 246 Q HN 0.569 nan 8.270 nan 0.000 0.487 247 G N 1.420 110.239 108.800 0.033 0.000 2.225 247 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 247 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 247 G C -0.163 174.809 174.900 0.119 0.000 1.024 247 G CA 0.410 45.547 45.100 0.062 0.000 0.784 247 G HN 0.202 nan 8.290 nan 0.000 0.507 248 L N -1.304 119.970 121.223 0.085 0.000 2.333 248 L HA 0.613 4.953 4.340 -0.000 0.000 0.263 248 L C 0.396 177.218 176.870 -0.080 0.000 1.014 248 L CA -1.188 53.737 54.840 0.142 0.000 0.820 248 L CB 1.884 44.035 42.059 0.153 0.000 1.352 248 L HN -0.037 nan 8.230 nan 0.000 0.421 249 K N 0.716 120.963 120.400 -0.256 0.000 2.118 249 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 249 K C -1.086 175.498 176.600 -0.026 0.000 0.961 249 K CA -0.778 55.340 56.287 -0.282 0.000 0.876 249 K CB 2.384 34.476 32.500 -0.681 0.000 1.077 249 K HN 0.194 nan 8.250 nan 0.000 0.440 250 V N 1.821 121.766 119.914 0.052 0.000 2.432 250 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 250 V C 0.451 176.596 176.094 0.084 0.000 1.043 250 V CA -0.044 62.348 62.300 0.153 0.000 0.925 250 V CB 0.637 32.625 31.823 0.275 0.000 0.985 250 V HN 1.034 nan 8.190 nan 0.000 0.466 251 A N 3.241 126.105 122.820 0.073 0.000 2.914 251 A HA -0.200 4.120 4.320 -0.000 0.000 0.280 251 A C 0.468 177.997 177.584 -0.093 0.000 1.447 251 A CA 0.547 52.561 52.037 -0.037 0.000 0.759 251 A CB -1.911 16.970 19.000 -0.198 0.000 1.034 251 A HN 1.429 nan 8.150 nan 0.000 0.529 252 C N 0.462 119.740 119.300 -0.038 0.000 2.281 252 C HA 0.628 5.088 4.460 -0.000 0.000 0.336 252 C C -0.163 174.739 174.990 -0.147 0.000 1.217 252 C CA -1.320 57.682 59.018 -0.027 0.000 1.730 252 C CB -0.075 27.648 27.740 -0.029 0.000 2.338 252 C HN 0.494 nan 8.230 nan 0.000 0.521 253 P HA -0.094 nan 4.420 nan 0.000 0.217 253 P C 1.176 178.116 177.300 -0.600 0.000 1.150 253 P CA 1.500 64.268 63.100 -0.554 0.000 0.832 253 P CB 0.233 31.272 31.700 -1.101 0.000 0.787 254 E N -0.209 119.594 120.200 -0.662 0.000 2.058 254 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 254 E C 2.049 178.544 176.600 -0.175 0.000 0.997 254 E CA 1.253 57.389 56.400 -0.440 0.000 0.801 254 E CB -0.719 28.852 29.700 -0.216 0.000 0.746 254 E HN 0.426 nan 8.360 nan 0.000 0.450 255 E N 0.594 120.726 120.200 -0.115 0.000 2.058 255 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 255 E C 1.986 178.568 176.600 -0.030 0.000 0.997 255 E CA 1.324 57.708 56.400 -0.028 0.000 0.801 255 E CB -0.159 29.555 29.700 0.022 0.000 0.746 255 E HN 0.262 nan 8.360 nan 0.000 0.450 256 I N 1.102 121.612 120.570 -0.099 0.000 2.226 256 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 256 I C 2.599 178.562 176.117 -0.256 0.000 1.100 256 I CA 1.106 62.311 61.300 -0.158 0.000 1.374 256 I CB -0.327 37.586 38.000 -0.146 0.000 1.057 256 I HN 0.207 nan 8.210 nan 0.000 0.413 257 A N -0.161 122.559 122.820 -0.166 0.000 1.972 257 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 257 A C 2.285 179.849 177.584 -0.033 0.000 1.169 257 A CA 1.493 53.486 52.037 -0.074 0.000 0.635 257 A CB -0.854 18.231 19.000 0.142 0.000 0.810 257 A HN 0.527 nan 8.150 nan 0.000 0.446 258 Y N 0.301 120.530 120.300 -0.118 0.000 2.220 258 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 258 Y C 2.397 178.223 175.900 -0.124 0.000 1.129 258 Y CA 1.603 59.653 58.100 -0.084 0.000 1.161 258 Y CB -0.307 38.106 38.460 -0.079 0.000 0.997 258 Y HN 0.243 nan 8.280 nan 0.000 0.522 259 R N -0.120 120.268 120.500 -0.186 0.000 2.148 259 R HA -0.133 4.207 4.340 -0.000 0.000 0.227 259 R C 1.893 178.003 176.300 -0.317 0.000 1.103 259 R CA 1.579 57.519 56.100 -0.268 0.000 0.983 259 R CB -0.186 30.021 30.300 -0.154 0.000 0.874 259 R HN 0.504 nan 8.270 nan 0.000 0.451 260 Q N 0.359 119.903 119.800 -0.427 0.000 2.403 260 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 260 Q C -0.241 175.537 176.000 -0.370 0.000 0.932 260 Q CA 0.023 55.479 55.803 -0.578 0.000 0.945 260 Q CB 0.694 28.665 28.738 -1.278 0.000 1.045 260 Q HN 0.032 nan 8.270 nan 0.000 0.511 261 K N -1.525 118.740 120.400 -0.225 0.000 3.230 261 K HA -0.195 4.125 4.320 -0.000 0.000 0.285 261 K C -0.099 176.640 176.600 0.232 0.000 1.196 261 K CA 0.729 57.000 56.287 -0.026 0.000 0.838 261 K CB -2.038 30.469 32.500 0.012 0.000 1.262 261 K HN 0.410 nan 8.250 nan 0.000 0.492 262 W N 0.693 122.008 121.300 0.025 0.000 2.576 262 W HA 0.273 4.933 4.660 -0.000 0.000 0.270 262 W C 1.484 178.054 176.519 0.085 0.000 1.255 262 W CA 0.218 57.597 57.345 0.056 0.000 1.314 262 W CB -0.146 29.354 29.460 0.067 0.000 1.101 262 W HN 0.313 nan 8.180 nan 0.000 0.595 263 I N -1.155 119.602 120.570 0.311 0.000 3.042 263 I HA 0.550 4.720 4.170 -0.000 0.000 0.310 263 I C -0.580 175.694 176.117 0.261 0.000 1.117 263 I CA -1.238 60.217 61.300 0.258 0.000 1.003 263 I CB 2.188 40.347 38.000 0.264 0.000 1.228 263 I HN -0.245 nan 8.210 nan 0.000 0.443 264 D N 2.590 123.130 120.400 0.233 0.000 2.506 264 D HA 0.609 5.249 4.640 -0.000 0.000 0.254 264 D C 1.052 177.529 176.300 0.296 0.000 1.089 264 D CA -0.321 53.837 54.000 0.263 0.000 1.050 264 D CB 1.484 42.378 40.800 0.157 0.000 1.221 264 D HN 0.704 nan 8.370 nan 0.000 0.589 265 A N 0.203 123.222 122.820 0.333 0.000 1.903 265 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 265 A C 2.181 179.778 177.584 0.022 0.000 1.191 265 A CA 2.918 55.035 52.037 0.132 0.000 0.638 265 A CB -1.587 17.500 19.000 0.146 0.000 0.823 265 A HN 0.732 nan 8.150 nan 0.000 0.451 266 A N -1.254 121.605 122.820 0.065 0.000 1.898 266 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 266 A C 2.117 179.728 177.584 0.044 0.000 1.181 266 A CA 1.697 53.760 52.037 0.043 0.000 0.620 266 A CB -0.533 18.498 19.000 0.052 0.000 0.819 266 A HN 0.645 nan 8.150 nan 0.000 0.442 267 Q N -1.164 118.681 119.800 0.074 0.000 2.084 267 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 267 Q C 2.048 178.089 176.000 0.069 0.000 0.978 267 Q CA 1.504 57.361 55.803 0.090 0.000 0.844 267 Q CB -0.276 28.542 28.738 0.132 0.000 0.898 267 Q HN 0.597 nan 8.270 nan 0.000 0.426 268 L N 0.755 121.986 121.223 0.013 0.000 2.109 268 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 268 L C 1.973 178.809 176.870 -0.056 0.000 1.086 268 L CA 1.835 56.635 54.840 -0.065 0.000 0.760 268 L CB -0.358 41.513 42.059 -0.315 0.000 0.910 268 L HN 0.161 nan 8.230 nan 0.000 0.437 269 E N -0.475 119.690 120.200 -0.058 0.000 2.110 269 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 269 E C 2.188 178.793 176.600 0.008 0.000 0.988 269 E CA 1.170 57.548 56.400 -0.036 0.000 0.804 269 E CB -0.035 29.646 29.700 -0.032 0.000 0.745 269 E HN 0.472 nan 8.360 nan 0.000 0.458 270 K N 0.107 120.524 120.400 0.028 0.000 2.147 270 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 270 K C 1.962 178.604 176.600 0.070 0.000 1.049 270 K CA 0.855 57.170 56.287 0.047 0.000 0.936 270 K CB 0.060 32.592 32.500 0.053 0.000 0.722 270 K HN 0.169 nan 8.250 nan 0.000 0.446 271 L N -0.320 120.957 121.223 0.091 0.000 2.131 271 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 271 L C 2.480 179.428 176.870 0.129 0.000 1.087 271 L CA 0.869 55.795 54.840 0.143 0.000 0.767 271 L CB -0.449 41.729 42.059 0.198 0.000 0.917 271 L HN 0.234 nan 8.230 nan 0.000 0.441 272 A N 0.343 123.212 122.820 0.082 0.000 1.898 272 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 272 A C 2.578 180.203 177.584 0.068 0.000 1.181 272 A CA 1.534 53.614 52.037 0.072 0.000 0.620 272 A CB -0.634 18.374 19.000 0.013 0.000 0.819 272 A HN 0.364 nan 8.150 nan 0.000 0.442 273 A N 0.710 123.560 122.820 0.051 0.000 1.881 273 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 273 A C 0.375 177.988 177.584 0.049 0.000 1.215 273 A CA 2.127 54.189 52.037 0.042 0.000 0.648 273 A CB -1.923 17.098 19.000 0.035 0.000 0.832 273 A HN 0.521 nan 8.150 nan 0.000 0.455 274 P HA 0.002 nan 4.420 nan 0.000 0.239 274 P C 0.611 177.948 177.300 0.061 0.000 1.184 274 P CA 0.793 63.925 63.100 0.052 0.000 0.760 274 P CB -0.055 31.678 31.700 0.054 0.000 0.884 275 L N -1.528 119.744 121.223 0.081 0.000 2.808 275 L HA 0.327 4.667 4.340 -0.000 0.000 0.246 275 L C 2.283 179.205 176.870 0.088 0.000 1.153 275 L CA 0.021 54.919 54.840 0.098 0.000 0.956 275 L CB -0.285 41.870 42.059 0.161 0.000 1.270 275 L HN -0.176 nan 8.230 nan 0.000 0.528 276 A N 0.251 123.110 122.820 0.065 0.000 2.024 276 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 276 A C 2.170 179.782 177.584 0.047 0.000 1.164 276 A CA 1.387 53.455 52.037 0.052 0.000 0.643 276 A CB -0.138 18.885 19.000 0.037 0.000 0.806 276 A HN 0.133 nan 8.150 nan 0.000 0.451 277 K N 0.447 120.873 120.400 0.044 0.000 2.228 277 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 277 K C 0.494 177.119 176.600 0.041 0.000 1.051 277 K CA 0.945 57.253 56.287 0.035 0.000 0.960 277 K CB -0.575 31.941 32.500 0.027 0.000 0.743 277 K HN 0.876 nan 8.250 nan 0.000 0.458 278 N N -1.968 116.766 118.700 0.056 0.000 2.502 278 N HA 0.232 4.972 4.740 -0.000 0.000 0.280 278 N C 1.227 176.790 175.510 0.089 0.000 1.223 278 N CA -0.120 52.968 53.050 0.063 0.000 0.966 278 N CB 0.284 38.807 38.487 0.060 0.000 1.203 278 N HN -0.138 nan 8.380 nan 0.000 0.565 279 G N -1.038 107.813 108.800 0.084 0.000 2.475 279 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 279 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 279 G C 0.940 175.928 174.900 0.148 0.000 1.125 279 G CA 0.722 45.878 45.100 0.093 0.000 0.755 279 G HN 0.668 nan 8.290 nan 0.000 0.565 280 Y N 1.299 121.631 120.300 0.053 0.000 2.206 280 Y HA 0.103 4.653 4.550 -0.000 0.000 0.292 280 Y C 2.867 178.846 175.900 0.132 0.000 1.123 280 Y CA 1.223 59.377 58.100 0.090 0.000 1.142 280 Y CB -0.217 38.279 38.460 0.061 0.000 1.006 280 Y HN 0.161 nan 8.280 nan 0.000 0.518 281 G N -0.304 108.672 108.800 0.293 0.000 2.446 281 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 281 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 281 G C 1.414 176.378 174.900 0.106 0.000 1.168 281 G CA 1.077 46.287 45.100 0.184 0.000 0.771 281 G HN 0.445 nan 8.290 nan 0.000 0.551 282 Q N -1.137 118.722 119.800 0.099 0.000 2.135 282 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 282 Q C 2.219 178.248 176.000 0.048 0.000 0.981 282 Q CA 1.382 57.222 55.803 0.062 0.000 0.856 282 Q CB -0.284 28.494 28.738 0.067 0.000 0.902 282 Q HN 0.643 nan 8.270 nan 0.000 0.425 283 Y N 1.135 121.401 120.300 -0.056 0.000 2.114 283 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 283 Y C 1.781 177.608 175.900 -0.121 0.000 1.143 283 Y CA 1.514 59.549 58.100 -0.108 0.000 1.135 283 Y CB -0.258 38.083 38.460 -0.199 0.000 0.980 283 Y HN 0.020 nan 8.280 nan 0.000 0.499 284 L N 0.016 121.150 121.223 -0.148 0.000 2.131 284 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 284 L C 2.416 179.147 176.870 -0.231 0.000 1.092 284 L CA 1.469 56.177 54.840 -0.220 0.000 0.759 284 L CB -0.536 41.490 42.059 -0.055 0.000 0.903 284 L HN 0.196 nan 8.230 nan 0.000 0.435 285 K N 0.050 120.362 120.400 -0.146 0.000 2.031 285 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 285 K C 2.190 178.694 176.600 -0.160 0.000 1.049 285 K CA 0.885 57.097 56.287 -0.125 0.000 0.939 285 K CB -0.191 32.272 32.500 -0.062 0.000 0.717 285 K HN 0.169 nan 8.250 nan 0.000 0.438 286 R N 1.574 121.971 120.500 -0.171 0.000 2.170 286 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 286 R C 2.112 178.277 176.300 -0.225 0.000 1.145 286 R CA 0.945 56.940 56.100 -0.174 0.000 0.984 286 R CB -0.232 29.974 30.300 -0.156 0.000 0.869 286 R HN 0.139 nan 8.270 nan 0.000 0.455 287 L N 0.515 121.541 121.223 -0.329 0.000 2.275 287 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 287 L C 1.881 178.635 176.870 -0.193 0.000 1.119 287 L CA 0.819 55.480 54.840 -0.298 0.000 0.790 287 L CB -0.220 41.606 42.059 -0.388 0.000 0.919 287 L HN 0.289 nan 8.230 nan 0.000 0.443 288 L N -1.003 120.089 121.223 -0.219 0.000 2.341 288 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 288 L C 2.232 179.070 176.870 -0.054 0.000 1.115 288 L CA 1.211 55.964 54.840 -0.145 0.000 0.820 288 L CB -0.577 41.380 42.059 -0.170 0.000 0.944 288 L HN 0.285 nan 8.230 nan 0.000 0.452 289 T N -4.685 109.825 114.554 -0.073 0.000 3.054 289 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 289 T C 0.480 175.148 174.700 -0.053 0.000 1.035 289 T CA -0.292 61.779 62.100 -0.049 0.000 0.941 289 T CB 0.241 69.082 68.868 -0.045 0.000 1.026 289 T HN 0.197 nan 8.240 nan 0.000 0.533 290 E N 1.515 121.670 120.200 -0.075 0.000 2.187 290 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 290 E C -1.109 175.420 176.600 -0.118 0.000 0.896 290 E CA -0.567 55.780 56.400 -0.088 0.000 0.766 290 E CB 1.474 31.115 29.700 -0.099 0.000 1.142 290 E HN 0.088 nan 8.360 nan 0.000 0.408 291 T N 2.780 117.236 114.554 -0.162 0.000 2.794 291 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 291 T C -0.500 173.933 174.700 -0.445 0.000 0.949 291 T CA -0.377 61.545 62.100 -0.297 0.000 1.101 291 T CB 0.796 69.466 68.868 -0.330 0.000 0.905 291 T HN 0.171 nan 8.240 nan 0.000 0.516 292 V N 4.805 124.468 119.914 -0.418 0.000 2.443 292 V HA 0.361 4.481 4.120 -0.000 0.000 0.293 292 V C -0.674 175.228 176.094 -0.319 0.000 1.021 292 V CA -1.060 61.052 62.300 -0.313 0.000 0.848 292 V CB 0.642 32.391 31.823 -0.123 0.000 0.998 292 V HN 0.816 nan 8.190 nan 0.000 0.424 293 Y N 0.000 120.309 120.300 0.015 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 293 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758