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 1g1l_1_B 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.607 123.012 120.400 0.008 0.000 2.447 2 K HA 0.321 4.641 4.320 -0.000 0.000 0.281 2 K C -0.339 176.271 176.600 0.017 0.000 1.031 2 K CA 0.336 56.624 56.287 0.002 0.000 1.019 2 K CB 0.956 33.440 32.500 -0.028 0.000 0.918 2 K HN 0.685 nan 8.250 nan 0.000 0.476 3 R N 3.720 124.245 120.500 0.041 0.000 2.637 3 R HA 0.278 4.618 4.340 -0.000 0.000 0.291 3 R C -0.853 175.478 176.300 0.051 0.000 0.963 3 R CA -0.783 55.358 56.100 0.069 0.000 0.901 3 R CB 1.087 31.467 30.300 0.134 0.000 1.160 3 R HN 0.604 nan 8.270 nan 0.000 0.457 4 K N 1.242 121.665 120.400 0.039 0.000 2.110 4 K HA 0.406 4.726 4.320 -0.000 0.000 0.263 4 K C -0.265 176.450 176.600 0.191 0.000 0.975 4 K CA -0.617 55.701 56.287 0.052 0.000 0.895 4 K CB 1.964 34.350 32.500 -0.190 0.000 1.060 4 K HN 0.743 nan 8.250 nan 0.000 0.448 5 G N 1.950 110.905 108.800 0.258 0.000 2.432 5 G HA2 0.686 4.646 3.960 -0.000 0.000 0.331 5 G HA3 0.686 4.646 3.960 -0.000 0.000 0.331 5 G C -0.757 174.212 174.900 0.114 0.000 1.170 5 G CA -0.675 44.517 45.100 0.154 0.000 0.943 5 G HN 0.483 nan 8.290 nan 0.000 0.483 6 I N 1.094 121.664 120.570 0.001 0.000 2.499 6 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 6 I C -0.747 175.308 176.117 -0.102 0.000 1.048 6 I CA -0.638 60.585 61.300 -0.128 0.000 1.062 6 I CB 2.415 40.309 38.000 -0.176 0.000 1.238 6 I HN 0.197 nan 8.210 nan 0.000 0.426 7 I N 6.254 126.738 120.570 -0.144 0.000 2.339 7 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 7 I C -0.624 175.417 176.117 -0.127 0.000 0.994 7 I CA -0.752 60.490 61.300 -0.096 0.000 1.191 7 I CB 1.761 39.706 38.000 -0.093 0.000 1.343 7 I HN 0.316 nan 8.210 nan 0.000 0.458 8 L N 7.280 128.465 121.223 -0.064 0.000 2.268 8 L HA 0.499 4.838 4.340 -0.000 0.000 0.289 8 L C 0.531 177.373 176.870 -0.046 0.000 1.064 8 L CA 0.300 55.102 54.840 -0.063 0.000 0.824 8 L CB 0.842 42.891 42.059 -0.018 0.000 1.202 8 L HN 0.722 nan 8.230 nan 0.000 0.433 9 A N 3.881 126.635 122.820 -0.109 0.000 2.643 9 A HA 0.698 5.018 4.320 -0.000 0.000 0.295 9 A C 0.616 178.185 177.584 -0.024 0.000 1.065 9 A CA 0.175 52.143 52.037 -0.115 0.000 0.986 9 A CB -0.305 18.480 19.000 -0.358 0.000 1.212 9 A HN 0.741 nan 8.150 nan 0.000 0.516 10 G N -0.650 108.158 108.800 0.013 0.000 2.945 10 G HA2 0.666 4.626 3.960 -0.000 0.000 0.156 10 G HA3 0.666 4.626 3.960 -0.000 0.000 0.156 10 G C 0.672 175.613 174.900 0.068 0.000 1.375 10 G CA -0.128 45.008 45.100 0.059 0.000 1.039 10 G HN 1.740 nan 8.290 nan 0.000 0.586 11 G N -1.900 106.933 108.800 0.054 0.000 2.781 11 G HA2 0.164 4.124 3.960 -0.000 0.000 0.683 11 G HA3 0.164 4.124 3.960 -0.000 0.000 0.683 11 G C 0.915 175.843 174.900 0.047 0.000 1.390 11 G CA 0.736 45.861 45.100 0.043 0.000 0.850 11 G HN 1.743 nan 8.290 nan 0.000 0.557 12 S N -0.715 115.000 115.700 0.024 0.000 2.478 12 S HA 0.385 4.855 4.470 -0.000 0.000 0.222 12 S C 2.368 176.960 174.600 -0.013 0.000 1.008 12 S CA 1.338 59.551 58.200 0.023 0.000 0.928 12 S CB 0.217 63.420 63.200 0.006 0.000 0.781 12 S HN 2.870 nan 8.310 nan 0.000 0.518 13 G N 1.205 109.977 108.800 -0.047 0.000 2.225 13 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.267 13 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.267 13 G C 0.666 175.404 174.900 -0.271 0.000 1.024 13 G CA 0.770 45.817 45.100 -0.088 0.000 0.784 13 G HN 0.483 nan 8.290 nan 0.000 0.507 14 T N 0.082 114.418 114.554 -0.364 0.000 2.653 14 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 14 T C 2.460 176.877 174.700 -0.472 0.000 1.035 14 T CA 1.832 63.547 62.100 -0.642 0.000 1.154 14 T CB -0.195 68.486 68.868 -0.312 0.000 0.862 14 T HN 0.646 nan 8.240 nan 0.000 0.441 15 R N 0.491 120.821 120.500 -0.283 0.000 2.159 15 R HA 0.011 4.351 4.340 -0.000 0.000 0.237 15 R C 2.009 178.082 176.300 -0.379 0.000 1.131 15 R CA 0.928 56.870 56.100 -0.263 0.000 0.982 15 R CB -0.394 29.771 30.300 -0.226 0.000 0.868 15 R HN 0.403 nan 8.270 nan 0.000 0.453 16 L N -0.442 120.605 121.223 -0.294 0.000 2.592 16 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 16 L C 0.388 177.411 176.870 0.255 0.000 1.127 16 L CA -0.263 54.477 54.840 -0.168 0.000 0.884 16 L CB -0.307 41.732 42.059 -0.033 0.000 1.065 16 L HN 0.230 nan 8.230 nan 0.000 0.457 17 H N 1.664 120.788 119.070 0.090 0.000 3.016 17 H HA -0.034 4.522 4.556 -0.000 0.000 0.345 17 H C -1.270 174.166 175.328 0.180 0.000 1.066 17 H CA -1.064 55.049 56.048 0.109 0.000 1.390 17 H CB 0.729 30.525 29.762 0.057 0.000 1.344 17 H HN -0.006 nan 8.280 nan 0.000 0.605 18 P HA 0.061 nan 4.420 nan 0.000 0.261 18 P C 0.886 178.245 177.300 0.099 0.000 1.268 18 P CA 0.451 63.609 63.100 0.098 0.000 0.833 18 P CB 0.252 31.954 31.700 0.004 0.000 1.231 19 A N 1.281 124.184 122.820 0.139 0.000 1.917 19 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 19 A C 2.039 179.688 177.584 0.107 0.000 1.182 19 A CA 2.514 54.610 52.037 0.098 0.000 0.633 19 A CB -1.894 17.173 19.000 0.111 0.000 0.819 19 A HN 0.375 nan 8.150 nan 0.000 0.448 20 T N -2.014 112.647 114.554 0.178 0.000 3.194 20 T HA 0.304 4.654 4.350 -0.000 0.000 0.251 20 T C 1.341 176.133 174.700 0.154 0.000 1.132 20 T CA 0.558 62.757 62.100 0.164 0.000 1.028 20 T CB -0.307 68.664 68.868 0.172 0.000 0.976 20 T HN 0.313 nan 8.240 nan 0.000 0.535 21 L N 0.106 121.377 121.223 0.081 0.000 2.179 21 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 21 L C 3.092 179.962 176.870 0.000 0.000 1.096 21 L CA 0.935 55.765 54.840 -0.016 0.000 0.779 21 L CB -0.568 41.421 42.059 -0.118 0.000 0.922 21 L HN 0.378 nan 8.230 nan 0.000 0.443 22 A N 0.105 122.929 122.820 0.007 0.000 1.854 22 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 22 A C 1.112 178.693 177.584 -0.006 0.000 1.192 22 A CA 1.018 53.051 52.037 -0.005 0.000 0.611 22 A CB -0.140 18.855 19.000 -0.008 0.000 0.832 22 A HN 0.253 nan 8.150 nan 0.000 0.442 23 I N -1.852 118.722 120.570 0.007 0.000 2.934 23 I HA 0.277 4.447 4.170 -0.000 0.000 0.306 23 I C 0.235 176.364 176.117 0.020 0.000 1.110 23 I CA -0.728 60.565 61.300 -0.011 0.000 1.019 23 I CB 2.166 40.153 38.000 -0.022 0.000 1.227 23 I HN 0.114 nan 8.210 nan 0.000 0.434 24 S N 2.608 118.313 115.700 0.009 0.000 2.563 24 S HA -0.021 4.449 4.470 -0.000 0.000 0.284 24 S C 1.251 175.906 174.600 0.093 0.000 1.331 24 S CA 0.067 58.315 58.200 0.080 0.000 1.047 24 S CB 0.546 63.836 63.200 0.150 0.000 0.859 24 S HN 0.753 nan 8.310 nan 0.000 0.514 25 K N 2.459 122.924 120.400 0.109 0.000 2.113 25 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 25 K C 1.584 178.262 176.600 0.130 0.000 1.047 25 K CA 1.879 58.223 56.287 0.094 0.000 0.928 25 K CB -0.167 32.374 32.500 0.069 0.000 0.716 25 K HN 0.652 nan 8.250 nan 0.000 0.446 26 Q N 0.134 120.065 119.800 0.218 0.000 2.482 26 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 26 Q C 1.259 177.455 176.000 0.326 0.000 0.961 26 Q CA 0.540 56.526 55.803 0.305 0.000 0.945 26 Q CB 0.310 29.275 28.738 0.378 0.000 1.012 26 Q HN 0.339 nan 8.270 nan 0.000 0.515 27 L N -0.681 120.633 121.223 0.152 0.000 2.616 27 L HA 0.199 4.539 4.340 -0.000 0.000 0.229 27 L C 0.073 176.951 176.870 0.013 0.000 1.110 27 L CA -0.169 54.678 54.840 0.010 0.000 0.884 27 L CB 0.202 42.143 42.059 -0.197 0.000 1.115 27 L HN 0.130 nan 8.230 nan 0.000 0.481 28 L N 1.289 122.539 121.223 0.044 0.000 2.452 28 L HA 0.194 4.533 4.340 -0.000 0.000 0.267 28 L C -2.060 174.831 176.870 0.034 0.000 1.188 28 L CA -1.831 53.026 54.840 0.028 0.000 0.821 28 L CB -0.095 41.989 42.059 0.042 0.000 1.102 28 L HN -0.191 nan 8.230 nan 0.000 0.470 29 P HA 0.111 nan 4.420 nan 0.000 0.278 29 P C -0.832 176.505 177.300 0.061 0.000 1.238 29 P CA -0.253 62.862 63.100 0.025 0.000 0.794 29 P CB 1.091 32.785 31.700 -0.011 0.000 0.955 30 V N 5.526 125.512 119.914 0.121 0.000 2.275 30 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 30 V C 0.548 176.777 176.094 0.225 0.000 1.028 30 V CA 0.041 62.392 62.300 0.086 0.000 0.810 30 V CB -0.791 30.943 31.823 -0.149 0.000 1.043 30 V HN 0.705 nan 8.190 nan 0.000 0.453 31 Y N 4.471 124.792 120.300 0.036 0.000 2.765 31 Y HA -0.417 4.133 4.550 -0.000 0.000 0.475 31 Y C 1.295 177.217 175.900 0.036 0.000 1.140 31 Y CA 2.514 60.636 58.100 0.038 0.000 2.801 31 Y CB -1.003 37.487 38.460 0.050 0.000 1.100 31 Y HN 0.712 nan 8.280 nan 0.000 0.598 32 D N 1.167 121.451 120.400 -0.194 0.000 2.500 32 D HA 0.222 4.862 4.640 -0.000 0.000 0.217 32 D C 0.071 176.258 176.300 -0.188 0.000 1.159 32 D CA 0.597 54.382 54.000 -0.359 0.000 0.828 32 D CB 0.281 40.788 40.800 -0.488 0.000 1.039 32 D HN 0.720 nan 8.370 nan 0.000 0.512 33 K N -0.638 119.709 120.400 -0.088 0.000 2.556 33 K HA 0.546 4.866 4.320 -0.000 0.000 0.274 33 K C -3.476 173.009 176.600 -0.192 0.000 0.966 33 K CA -1.834 54.291 56.287 -0.270 0.000 0.865 33 K CB 1.831 34.156 32.500 -0.293 0.000 1.444 33 K HN -0.365 nan 8.250 nan 0.000 0.433 34 P HA -0.013 nan 4.420 nan 0.000 0.266 34 P C 0.598 177.969 177.300 0.119 0.000 1.195 34 P CA -0.310 62.703 63.100 -0.146 0.000 0.768 34 P CB 0.439 32.013 31.700 -0.210 0.000 0.838 35 M N 4.658 124.392 119.600 0.223 0.000 2.089 35 M HA -0.208 4.272 4.480 -0.000 0.000 0.257 35 M C 1.662 178.226 176.300 0.440 0.000 1.071 35 M CA 1.924 57.428 55.300 0.340 0.000 1.096 35 M CB -1.168 31.551 32.600 0.198 0.000 1.330 35 M HN 0.367 nan 8.290 nan 0.000 0.403 36 I N -0.644 120.162 120.570 0.393 0.000 2.315 36 I HA -0.349 3.821 4.170 -0.000 0.000 0.251 36 I C 1.566 177.958 176.117 0.459 0.000 1.125 36 I CA 1.264 62.810 61.300 0.410 0.000 1.392 36 I CB -0.259 38.016 38.000 0.458 0.000 1.065 36 I HN 0.333 nan 8.210 nan 0.000 0.424 37 Y N 0.266 120.685 120.300 0.198 0.000 2.193 37 Y HA -0.311 4.239 4.550 -0.000 0.000 0.285 37 Y C 2.241 178.150 175.900 0.015 0.000 1.166 37 Y CA 1.580 59.713 58.100 0.055 0.000 1.181 37 Y CB -1.312 37.078 38.460 -0.116 0.000 0.976 37 Y HN 0.281 nan 8.280 nan 0.000 0.520 38 Y N -0.289 120.203 120.300 0.320 0.000 2.109 38 Y HA -0.136 4.413 4.550 -0.000 0.000 0.285 38 Y C 0.006 176.054 175.900 0.247 0.000 1.131 38 Y CA 1.432 59.686 58.100 0.256 0.000 1.121 38 Y CB -2.064 36.518 38.460 0.204 0.000 0.987 38 Y HN 0.067 nan 8.280 nan 0.000 0.495 39 P HA -0.154 nan 4.420 nan 0.000 0.218 39 P C 1.787 179.215 177.300 0.214 0.000 1.149 39 P CA 1.201 64.473 63.100 0.288 0.000 0.817 39 P CB -0.001 31.840 31.700 0.235 0.000 0.785 40 L N 0.518 121.858 121.223 0.196 0.000 2.017 40 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 40 L C 2.340 179.295 176.870 0.141 0.000 1.073 40 L CA 2.112 57.043 54.840 0.150 0.000 0.745 40 L CB -1.580 40.571 42.059 0.154 0.000 0.894 40 L HN -0.158 nan 8.230 nan 0.000 0.432 41 S N -0.953 114.827 115.700 0.133 0.000 2.400 41 S HA -0.193 4.276 4.470 -0.000 0.000 0.232 41 S C 1.795 176.495 174.600 0.167 0.000 1.025 41 S CA 1.637 59.908 58.200 0.118 0.000 0.993 41 S CB -0.593 62.670 63.200 0.106 0.000 0.808 41 S HN 0.629 nan 8.310 nan 0.000 0.478 42 T N 2.859 117.547 114.554 0.223 0.000 2.708 42 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 42 T C 1.756 176.520 174.700 0.105 0.000 1.037 42 T CA 1.000 63.231 62.100 0.219 0.000 1.146 42 T CB -0.436 68.611 68.868 0.298 0.000 0.865 42 T HN 0.270 nan 8.240 nan 0.000 0.435 43 L N 0.368 121.657 121.223 0.111 0.000 2.042 43 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 43 L C 2.716 179.683 176.870 0.161 0.000 1.076 43 L CA 1.429 56.331 54.840 0.103 0.000 0.749 43 L CB -0.642 41.471 42.059 0.089 0.000 0.893 43 L HN 0.327 nan 8.230 nan 0.000 0.432 44 M N -0.501 119.215 119.600 0.193 0.000 2.108 44 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 44 M C 2.230 178.627 176.300 0.160 0.000 1.066 44 M CA 1.776 57.252 55.300 0.292 0.000 1.107 44 M CB -0.414 32.330 32.600 0.241 0.000 1.356 44 M HN 0.233 nan 8.290 nan 0.000 0.406 45 L N -0.378 120.882 121.223 0.062 0.000 2.376 45 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 45 L C 2.392 179.251 176.870 -0.018 0.000 1.133 45 L CA 0.362 55.189 54.840 -0.021 0.000 0.816 45 L CB -0.591 41.461 42.059 -0.012 0.000 0.933 45 L HN 0.258 nan 8.230 nan 0.000 0.449 46 A N -0.353 122.492 122.820 0.043 0.000 2.238 46 A HA 0.315 4.634 4.320 -0.000 0.000 0.208 46 A C 1.708 179.378 177.584 0.143 0.000 1.177 46 A CA 0.663 52.747 52.037 0.079 0.000 0.804 46 A CB -0.476 18.633 19.000 0.182 0.000 0.823 46 A HN 0.489 nan 8.150 nan 0.000 0.482 47 G N -0.883 108.042 108.800 0.208 0.000 2.136 47 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 47 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 47 G C 0.020 175.131 174.900 0.351 0.000 0.989 47 G CA 0.244 45.550 45.100 0.342 0.000 0.682 47 G HN 0.483 nan 8.290 nan 0.000 0.522 48 I N 0.115 120.859 120.570 0.290 0.000 2.315 48 I HA 0.394 4.563 4.170 -0.000 0.000 0.291 48 I C 1.447 177.591 176.117 0.046 0.000 1.006 48 I CA -0.692 60.691 61.300 0.139 0.000 1.265 48 I CB 1.284 39.364 38.000 0.133 0.000 1.387 48 I HN 0.064 nan 8.210 nan 0.000 0.475 49 R N 3.295 123.688 120.500 -0.179 0.000 2.307 49 R HA 0.146 4.486 4.340 -0.000 0.000 0.200 49 R C 0.256 176.465 176.300 -0.151 0.000 0.893 49 R CA 0.047 55.922 56.100 -0.376 0.000 1.042 49 R CB 0.560 30.415 30.300 -0.741 0.000 1.059 49 R HN 0.545 nan 8.270 nan 0.000 0.530 50 E N 1.753 121.926 120.200 -0.046 0.000 2.114 50 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 50 E C -1.175 175.559 176.600 0.224 0.000 0.896 50 E CA -0.295 56.141 56.400 0.060 0.000 0.750 50 E CB 0.777 30.488 29.700 0.018 0.000 1.121 50 E HN 0.056 nan 8.360 nan 0.000 0.413 51 I N 4.923 125.583 120.570 0.149 0.000 2.534 51 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 51 I C -1.074 174.842 176.117 -0.334 0.000 1.077 51 I CA -1.114 60.189 61.300 0.005 0.000 1.051 51 I CB 1.786 39.766 38.000 -0.034 0.000 1.234 51 I HN 0.466 nan 8.210 nan 0.000 0.425 52 L N 7.791 128.576 121.223 -0.729 0.000 2.275 52 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 52 L C -0.742 175.792 176.870 -0.560 0.000 1.046 52 L CA 0.082 54.378 54.840 -0.907 0.000 0.805 52 L CB 0.891 42.052 42.059 -1.496 0.000 1.193 52 L HN 0.408 nan 8.230 nan 0.000 0.426 53 I N 6.667 126.908 120.570 -0.547 0.000 2.330 53 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 53 I C -0.395 175.555 176.117 -0.278 0.000 1.001 53 I CA -0.275 60.780 61.300 -0.408 0.000 1.193 53 I CB 1.040 38.769 38.000 -0.451 0.000 1.345 53 I HN 0.501 nan 8.210 nan 0.000 0.461 54 I N 5.553 125.980 120.570 -0.239 0.000 2.336 54 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 54 I C 0.282 176.322 176.117 -0.128 0.000 0.991 54 I CA 0.125 61.333 61.300 -0.153 0.000 1.227 54 I CB 1.656 39.567 38.000 -0.149 0.000 1.366 54 I HN 0.528 nan 8.210 nan 0.000 0.466 55 S N 2.989 118.665 115.700 -0.040 0.000 2.705 55 S HA 0.523 4.993 4.470 -0.000 0.000 0.280 55 S C -0.296 174.346 174.600 0.070 0.000 1.174 55 S CA -0.546 57.668 58.200 0.023 0.000 0.823 55 S CB 1.640 64.897 63.200 0.095 0.000 1.162 55 S HN 0.741 nan 8.310 nan 0.000 0.487 56 T N 0.800 115.417 114.554 0.105 0.000 2.802 56 T HA 0.316 4.666 4.350 -0.000 0.000 0.305 56 T C -2.037 172.713 174.700 0.082 0.000 1.053 56 T CA -0.716 61.434 62.100 0.084 0.000 1.058 56 T CB -0.048 68.873 68.868 0.088 0.000 0.988 56 T HN 0.348 nan 8.240 nan 0.000 0.539 57 P HA -0.151 nan 4.420 nan 0.000 0.216 57 P C 1.936 179.265 177.300 0.048 0.000 1.150 57 P CA 1.099 64.227 63.100 0.048 0.000 0.837 57 P CB -0.060 31.659 31.700 0.032 0.000 0.786 58 Q N -0.659 119.170 119.800 0.048 0.000 2.230 58 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 58 Q C 0.935 176.958 176.000 0.038 0.000 0.963 58 Q CA 1.516 57.339 55.803 0.033 0.000 0.866 58 Q CB -0.879 27.875 28.738 0.027 0.000 0.931 58 Q HN 0.279 nan 8.270 nan 0.000 0.452 59 D N 0.691 121.143 120.400 0.087 0.000 2.327 59 D HA 0.026 4.665 4.640 -0.000 0.000 0.205 59 D C 1.430 177.855 176.300 0.208 0.000 0.989 59 D CA 0.746 54.811 54.000 0.109 0.000 0.873 59 D CB 0.256 41.191 40.800 0.226 0.000 0.955 59 D HN 0.213 nan 8.370 nan 0.000 0.515 60 T N 1.971 116.655 114.554 0.217 0.000 2.653 60 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 60 T C -0.947 173.803 174.700 0.084 0.000 1.035 60 T CA 1.336 63.571 62.100 0.226 0.000 1.154 60 T CB -0.969 67.977 68.868 0.130 0.000 0.862 60 T HN 0.183 nan 8.240 nan 0.000 0.441 61 P HA 0.021 nan 4.420 nan 0.000 0.223 61 P C 1.331 178.573 177.300 -0.097 0.000 1.151 61 P CA 0.911 63.964 63.100 -0.078 0.000 0.787 61 P CB -0.053 31.613 31.700 -0.058 0.000 0.788 62 R N -1.512 118.928 120.500 -0.099 0.000 2.090 62 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 62 R C 2.136 178.304 176.300 -0.219 0.000 1.110 62 R CA 1.139 57.123 56.100 -0.194 0.000 0.973 62 R CB -0.896 29.229 30.300 -0.291 0.000 0.869 62 R HN 0.240 nan 8.270 nan 0.000 0.440 63 F N 1.803 121.748 119.950 -0.009 0.000 2.146 63 F HA -0.141 4.385 4.527 -0.000 0.000 0.298 63 F C 2.620 178.381 175.800 -0.066 0.000 1.096 63 F CA 1.227 59.263 58.000 0.060 0.000 1.275 63 F CB -0.286 38.834 39.000 0.200 0.000 1.008 63 F HN -0.013 nan 8.300 nan 0.000 0.480 64 Q N -0.011 119.655 119.800 -0.222 0.000 2.152 64 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 64 Q C 2.215 178.101 176.000 -0.190 0.000 0.985 64 Q CA 1.934 57.427 55.803 -0.518 0.000 0.863 64 Q CB -0.416 27.967 28.738 -0.591 0.000 0.904 64 Q HN 0.549 nan 8.270 nan 0.000 0.422 65 Q N 0.413 120.140 119.800 -0.122 0.000 2.079 65 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 65 Q C 2.082 178.062 176.000 -0.034 0.000 0.974 65 Q CA 0.953 56.709 55.803 -0.078 0.000 0.840 65 Q CB -0.007 28.685 28.738 -0.078 0.000 0.898 65 Q HN 0.336 nan 8.270 nan 0.000 0.430 66 L N 0.182 121.408 121.223 0.004 0.000 2.027 66 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 66 L C 1.817 178.736 176.870 0.081 0.000 1.074 66 L CA 1.757 56.640 54.840 0.071 0.000 0.745 66 L CB -0.189 41.948 42.059 0.131 0.000 0.898 66 L HN 0.306 nan 8.230 nan 0.000 0.433 67 L N -1.445 119.837 121.223 0.099 0.000 2.515 67 L HA 0.397 4.737 4.340 -0.000 0.000 0.223 67 L C 1.444 178.254 176.870 -0.099 0.000 1.079 67 L CA 0.201 55.041 54.840 0.001 0.000 0.857 67 L CB -0.710 41.465 42.059 0.193 0.000 1.050 67 L HN 0.466 nan 8.230 nan 0.000 0.476 68 G N 2.032 110.822 108.800 -0.017 0.000 2.575 68 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 68 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 68 G C 0.253 175.201 174.900 0.080 0.000 1.264 68 G CA 0.421 45.503 45.100 -0.031 0.000 0.935 68 G HN 0.494 nan 8.290 nan 0.000 0.568 69 D N 0.173 120.587 120.400 0.023 0.000 2.340 69 D HA 0.368 5.008 4.640 -0.000 0.000 0.220 69 D C 1.873 178.167 176.300 -0.009 0.000 1.039 69 D CA 1.346 55.381 54.000 0.059 0.000 0.866 69 D CB -0.301 40.523 40.800 0.040 0.000 0.913 69 D HN 2.229 nan 8.370 nan 0.000 0.523 70 G N 0.226 108.967 108.800 -0.099 0.000 2.199 70 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.254 70 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.254 70 G C 1.295 176.155 174.900 -0.067 0.000 0.982 70 G CA 0.933 45.956 45.100 -0.127 0.000 0.632 70 G HN 0.661 nan 8.290 nan 0.000 0.529 71 S N 0.634 116.302 115.700 -0.054 0.000 2.399 71 S HA -0.108 4.361 4.470 -0.000 0.000 0.231 71 S C 1.879 176.496 174.600 0.028 0.000 1.022 71 S CA 1.567 59.764 58.200 -0.004 0.000 0.983 71 S CB -0.293 62.904 63.200 -0.006 0.000 0.803 71 S HN 0.439 nan 8.310 nan 0.000 0.480 72 N N 0.356 119.035 118.700 -0.035 0.000 2.453 72 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 72 N C 0.117 175.796 175.510 0.281 0.000 1.041 72 N CA 0.822 53.899 53.050 0.045 0.000 0.900 72 N CB -0.313 38.146 38.487 -0.047 0.000 0.961 72 N HN 0.637 nan 8.380 nan 0.000 0.443 73 W N -0.230 121.121 121.300 0.084 0.000 2.991 73 W HA 0.452 5.112 4.660 -0.000 0.000 0.391 73 W C 1.105 177.719 176.519 0.158 0.000 1.054 73 W CA -0.424 56.989 57.345 0.115 0.000 1.856 73 W CB -0.724 28.792 29.460 0.093 0.000 1.132 73 W HN 0.043 nan 8.180 nan 0.000 0.601 74 G N 1.142 110.118 108.800 0.294 0.000 2.153 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 74 G C -0.021 174.903 174.900 0.039 0.000 0.994 74 G CA 0.319 45.530 45.100 0.185 0.000 0.698 74 G HN 0.196 nan 8.290 nan 0.000 0.521 75 L N -0.640 120.627 121.223 0.072 0.000 2.304 75 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 75 L C -0.315 176.539 176.870 -0.027 0.000 1.010 75 L CA -1.092 53.741 54.840 -0.011 0.000 0.813 75 L CB 1.580 43.697 42.059 0.097 0.000 1.315 75 L HN 0.080 nan 8.230 nan 0.000 0.445 76 D N 1.795 122.169 120.400 -0.043 0.000 2.464 76 D HA 0.415 5.054 4.640 -0.000 0.000 0.243 76 D C -1.058 175.235 176.300 -0.011 0.000 1.104 76 D CA -0.192 53.798 54.000 -0.016 0.000 0.883 76 D CB 0.532 41.324 40.800 -0.014 0.000 1.050 76 D HN 0.260 nan 8.370 nan 0.000 0.524 77 L N 2.720 123.921 121.223 -0.036 0.000 2.309 77 L HA 0.493 4.832 4.340 -0.000 0.000 0.282 77 L C 0.496 177.260 176.870 -0.178 0.000 1.036 77 L CA -0.651 54.100 54.840 -0.147 0.000 0.806 77 L CB 1.582 43.544 42.059 -0.161 0.000 1.220 77 L HN 0.267 nan 8.230 nan 0.000 0.429 78 Q N 1.690 121.268 119.800 -0.370 0.000 2.528 78 Q HA 0.604 4.944 4.340 -0.000 0.000 0.289 78 Q C -1.833 173.778 176.000 -0.647 0.000 1.091 78 Q CA -0.823 54.814 55.803 -0.276 0.000 0.797 78 Q CB 2.968 31.632 28.738 -0.123 0.000 1.466 78 Q HN 0.345 nan 8.270 nan 0.000 0.436 79 Y N -0.620 119.619 120.300 -0.102 0.000 2.492 79 Y HA 0.788 5.338 4.550 -0.000 0.000 0.346 79 Y C -0.608 175.238 175.900 -0.089 0.000 0.997 79 Y CA -0.874 57.167 58.100 -0.098 0.000 1.025 79 Y CB 2.411 40.849 38.460 -0.037 0.000 1.263 79 Y HN 0.692 nan 8.280 nan 0.000 0.454 80 A N 1.268 124.104 122.820 0.026 0.000 2.572 80 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 80 A C -1.837 175.754 177.584 0.012 0.000 1.072 80 A CA -0.772 51.268 52.037 0.005 0.000 0.691 80 A CB 1.204 20.173 19.000 -0.051 0.000 1.291 80 A HN 0.459 nan 8.150 nan 0.000 0.404 81 V N 1.545 121.470 119.914 0.019 0.000 2.481 81 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 81 V C 0.291 176.389 176.094 0.006 0.000 1.042 81 V CA -0.301 62.013 62.300 0.023 0.000 0.928 81 V CB 1.474 33.315 31.823 0.029 0.000 0.986 81 V HN 0.897 nan 8.190 nan 0.000 0.462 82 Q N 6.029 125.833 119.800 0.007 0.000 2.368 82 Q HA 0.318 4.658 4.340 -0.000 0.000 0.256 82 Q C -1.909 174.101 176.000 0.016 0.000 0.980 82 Q CA -1.733 54.072 55.803 0.004 0.000 0.887 82 Q CB 2.038 30.773 28.738 -0.004 0.000 1.221 82 Q HN 0.455 nan 8.270 nan 0.000 0.458 83 P HA -0.089 nan 4.420 nan 0.000 0.215 83 P C -0.217 177.095 177.300 0.020 0.000 1.153 83 P CA 0.818 63.929 63.100 0.018 0.000 0.853 83 P CB 0.352 32.060 31.700 0.015 0.000 0.788 84 S N -2.111 113.600 115.700 0.018 0.000 2.564 84 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 84 S C -2.878 171.734 174.600 0.018 0.000 1.124 84 S CA -1.845 56.367 58.200 0.020 0.000 0.869 84 S CB 1.271 64.481 63.200 0.017 0.000 1.105 84 S HN -0.208 nan 8.310 nan 0.000 0.472 85 P HA 0.343 nan 4.420 nan 0.000 0.231 85 P C -0.832 176.480 177.300 0.019 0.000 1.811 85 P CA -0.146 62.966 63.100 0.020 0.000 1.051 85 P CB -0.252 31.462 31.700 0.023 0.000 1.951 86 D N 1.139 121.549 120.400 0.017 0.000 2.388 86 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 86 D C 1.075 177.387 176.300 0.019 0.000 1.133 86 D CA 0.466 54.476 54.000 0.016 0.000 0.831 86 D CB 0.355 41.163 40.800 0.014 0.000 0.962 86 D HN 0.386 nan 8.370 nan 0.000 0.502 87 G N -0.099 108.715 108.800 0.022 0.000 2.351 87 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.472 87 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.472 87 G C 0.465 175.384 174.900 0.032 0.000 1.570 87 G CA -0.894 44.223 45.100 0.029 0.000 0.921 87 G HN 0.082 nan 8.290 nan 0.000 0.674 88 L N 0.892 122.141 121.223 0.043 0.000 2.127 88 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 88 L C 3.103 180.010 176.870 0.061 0.000 1.089 88 L CA 2.129 56.997 54.840 0.047 0.000 0.757 88 L CB -0.590 41.506 42.059 0.060 0.000 0.899 88 L HN 0.833 nan 8.230 nan 0.000 0.434 89 A N -0.581 122.289 122.820 0.082 0.000 2.119 89 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 89 A C 2.151 179.826 177.584 0.152 0.000 1.153 89 A CA 0.757 52.895 52.037 0.167 0.000 0.692 89 A CB -0.319 18.729 19.000 0.080 0.000 0.799 89 A HN 0.478 nan 8.150 nan 0.000 0.458 90 Q N -0.510 119.326 119.800 0.059 0.000 2.364 90 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 90 Q C 2.228 178.211 176.000 -0.028 0.000 0.977 90 Q CA 0.912 56.731 55.803 0.027 0.000 0.885 90 Q CB -0.374 28.369 28.738 0.008 0.000 0.941 90 Q HN 0.728 nan 8.270 nan 0.000 0.464 91 A N 0.336 123.087 122.820 -0.116 0.000 1.972 91 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 91 A C 1.520 178.844 177.584 -0.433 0.000 1.169 91 A CA 1.087 52.929 52.037 -0.325 0.000 0.635 91 A CB -0.567 18.139 19.000 -0.490 0.000 0.810 91 A HN 0.331 nan 8.150 nan 0.000 0.446 92 F N -0.484 119.459 119.950 -0.013 0.000 2.615 92 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 92 F C 1.840 177.642 175.800 0.002 0.000 1.124 92 F CA 0.534 58.530 58.000 -0.006 0.000 1.451 92 F CB -0.121 38.847 39.000 -0.053 0.000 1.103 92 F HN 0.103 nan 8.300 nan 0.000 0.569 93 L N -0.784 120.500 121.223 0.101 0.000 2.200 93 L HA -0.013 4.327 4.340 -0.000 0.000 0.200 93 L C 2.228 179.120 176.870 0.036 0.000 1.072 93 L CA 0.719 55.599 54.840 0.067 0.000 0.787 93 L CB -0.552 41.536 42.059 0.049 0.000 0.957 93 L HN 0.035 nan 8.230 nan 0.000 0.459 94 I N 0.575 121.147 120.570 0.003 0.000 2.208 94 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 94 I C 2.078 178.192 176.117 -0.005 0.000 1.097 94 I CA 1.633 62.925 61.300 -0.013 0.000 1.363 94 I CB -0.568 37.406 38.000 -0.044 0.000 1.051 94 I HN 0.285 nan 8.210 nan 0.000 0.413 95 G N -0.178 108.613 108.800 -0.014 0.000 3.314 95 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.238 95 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.238 95 G C 1.230 176.223 174.900 0.155 0.000 1.184 95 G CA -0.090 45.042 45.100 0.052 0.000 0.806 95 G HN 0.430 nan 8.290 nan 0.000 0.536 96 E N 1.252 121.520 120.200 0.113 0.000 2.051 96 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 96 E C 2.637 179.298 176.600 0.101 0.000 0.991 96 E CA 1.728 58.196 56.400 0.113 0.000 0.799 96 E CB -0.128 29.621 29.700 0.080 0.000 0.748 96 E HN 0.431 nan 8.360 nan 0.000 0.449 97 S N 0.033 115.790 115.700 0.095 0.000 2.368 97 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 97 S C 1.981 176.637 174.600 0.094 0.000 1.029 97 S CA 0.968 59.214 58.200 0.077 0.000 0.988 97 S CB -0.832 62.409 63.200 0.067 0.000 0.838 97 S HN 0.480 nan 8.310 nan 0.000 0.462 98 F N 2.666 122.616 119.950 0.001 0.000 2.091 98 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 98 F C 1.942 177.745 175.800 0.006 0.000 1.103 98 F CA 1.579 59.575 58.000 -0.007 0.000 1.228 98 F CB -0.450 38.535 39.000 -0.026 0.000 0.984 98 F HN 0.180 nan 8.300 nan 0.000 0.477 99 I N 0.080 120.643 120.570 -0.012 0.000 2.226 99 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 99 I C 2.197 178.243 176.117 -0.117 0.000 1.100 99 I CA 0.921 62.164 61.300 -0.096 0.000 1.374 99 I CB -1.461 36.611 38.000 0.120 0.000 1.057 99 I HN 0.484 nan 8.210 nan 0.000 0.413 100 G N 1.599 110.369 108.800 -0.050 0.000 2.651 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.315 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.315 100 G C 0.319 175.208 174.900 -0.017 0.000 1.258 100 G CA 0.618 45.696 45.100 -0.037 0.000 1.002 100 G HN 0.417 nan 8.290 nan 0.000 0.551 101 N N 2.696 121.380 118.700 -0.027 0.000 2.546 101 N HA 0.293 5.033 4.740 -0.000 0.000 0.286 101 N C -0.754 174.751 175.510 -0.008 0.000 1.259 101 N CA 0.141 53.186 53.050 -0.009 0.000 0.939 101 N CB 0.376 38.858 38.487 -0.009 0.000 1.243 101 N HN 0.486 nan 8.380 nan 0.000 0.511 102 D N 0.161 120.554 120.400 -0.011 0.000 2.419 102 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 102 D C 0.549 176.874 176.300 0.042 0.000 1.014 102 D CA -0.519 53.477 54.000 -0.006 0.000 0.919 102 D CB 2.435 43.201 40.800 -0.056 0.000 1.366 102 D HN -0.059 nan 8.370 nan 0.000 0.490 103 L N 0.899 122.157 121.223 0.058 0.000 2.483 103 L HA 0.164 4.503 4.340 -0.000 0.000 0.275 103 L C 0.952 177.902 176.870 0.132 0.000 1.220 103 L CA 0.319 55.224 54.840 0.108 0.000 0.833 103 L CB 0.284 42.405 42.059 0.102 0.000 1.102 103 L HN 0.419 nan 8.230 nan 0.000 0.490 104 S N 0.557 116.380 115.700 0.206 0.000 2.651 104 S HA 0.930 5.400 4.470 -0.000 0.000 0.279 104 S C -0.964 173.765 174.600 0.216 0.000 1.148 104 S CA -0.600 57.744 58.200 0.241 0.000 0.837 104 S CB 2.273 65.687 63.200 0.356 0.000 1.138 104 S HN 0.844 nan 8.310 nan 0.000 0.478 105 A N 0.528 123.427 122.820 0.131 0.000 2.488 105 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 105 A C -1.613 175.974 177.584 0.004 0.000 1.044 105 A CA -0.598 51.360 52.037 -0.132 0.000 0.693 105 A CB 1.459 20.150 19.000 -0.514 0.000 1.272 105 A HN 1.230 nan 8.150 nan 0.000 0.402 106 L N 2.802 124.072 121.223 0.079 0.000 2.341 106 L HA 0.845 5.185 4.340 -0.000 0.000 0.278 106 L C -1.047 175.897 176.870 0.123 0.000 1.005 106 L CA -0.593 54.338 54.840 0.151 0.000 0.818 106 L CB 1.693 43.971 42.059 0.365 0.000 1.259 106 L HN 0.746 nan 8.230 nan 0.000 0.418 107 V N 6.114 126.076 119.914 0.081 0.000 2.735 107 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 107 V C -0.514 175.670 176.094 0.151 0.000 1.061 107 V CA -0.783 61.584 62.300 0.111 0.000 0.913 107 V CB 2.149 34.023 31.823 0.086 0.000 1.005 107 V HN 0.728 nan 8.190 nan 0.000 0.428 108 L N 5.669 127.015 121.223 0.206 0.000 2.380 108 L HA 0.359 4.698 4.340 -0.000 0.000 0.273 108 L C 1.803 178.766 176.870 0.155 0.000 1.138 108 L CA 0.485 55.439 54.840 0.189 0.000 0.832 108 L CB 1.060 43.264 42.059 0.242 0.000 1.124 108 L HN 0.856 nan 8.230 nan 0.000 0.454 109 G N 1.510 110.375 108.800 0.109 0.000 2.448 109 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 109 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 109 G C 0.755 175.728 174.900 0.121 0.000 1.127 109 G CA 0.679 45.840 45.100 0.102 0.000 0.766 109 G HN 0.865 nan 8.290 nan 0.000 0.552 110 D N -0.715 119.743 120.400 0.096 0.000 2.388 110 D HA 0.045 4.684 4.640 -0.000 0.000 0.221 110 D C 0.147 176.445 176.300 -0.004 0.000 1.133 110 D CA -0.505 53.523 54.000 0.047 0.000 0.831 110 D CB -0.679 40.135 40.800 0.023 0.000 0.962 110 D HN 0.187 nan 8.370 nan 0.000 0.502 111 N N 0.710 119.440 118.700 0.050 0.000 2.438 111 N HA 0.363 5.103 4.740 -0.000 0.000 0.282 111 N C -1.134 174.332 175.510 -0.074 0.000 1.037 111 N CA -0.571 52.460 53.050 -0.032 0.000 0.942 111 N CB 2.098 40.676 38.487 0.151 0.000 1.136 111 N HN 0.102 nan 8.380 nan 0.000 0.481 112 L N 3.879 124.931 121.223 -0.285 0.000 2.343 112 L HA 0.448 4.787 4.340 -0.000 0.000 0.278 112 L C -1.518 175.182 176.870 -0.283 0.000 0.996 112 L CA -0.700 54.029 54.840 -0.185 0.000 0.831 112 L CB 0.588 42.464 42.059 -0.305 0.000 1.232 112 L HN 0.521 nan 8.230 nan 0.000 0.413 113 Y N 4.056 124.358 120.300 0.003 0.000 2.446 113 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 113 Y C -0.849 174.939 175.900 -0.185 0.000 1.055 113 Y CA -0.412 57.552 58.100 -0.227 0.000 1.101 113 Y CB 1.876 39.973 38.460 -0.604 0.000 1.221 113 Y HN 0.465 nan 8.280 nan 0.000 0.460 114 Y N 0.416 120.618 120.300 -0.163 0.000 2.521 114 Y HA 0.682 5.232 4.550 -0.000 0.000 0.332 114 Y C -0.374 175.616 175.900 0.150 0.000 1.121 114 Y CA -0.562 57.535 58.100 -0.006 0.000 1.037 114 Y CB 2.106 40.681 38.460 0.192 0.000 1.330 114 Y HN 0.795 nan 8.280 nan 0.000 0.452 115 G N 2.209 110.777 108.800 -0.386 0.000 2.320 115 G HA2 0.186 4.146 3.960 -0.000 0.000 0.297 115 G HA3 0.186 4.146 3.960 -0.000 0.000 0.297 115 G C -2.144 172.736 174.900 -0.033 0.000 1.344 115 G CA -1.172 43.887 45.100 -0.068 0.000 0.851 115 G HN 0.917 nan 8.290 nan 0.000 0.567 116 H N 0.519 119.513 119.070 -0.126 0.000 2.886 116 H HA 0.415 4.971 4.556 -0.000 0.000 0.329 116 H C 0.647 175.976 175.328 0.002 0.000 1.044 116 H CA 1.764 57.769 56.048 -0.071 0.000 1.456 116 H CB 0.542 30.250 29.762 -0.091 0.000 1.464 116 H HN 0.601 nan 8.280 nan 0.000 0.573 117 D N 2.944 123.044 120.400 -0.501 0.000 3.012 117 D HA -0.279 4.361 4.640 -0.000 0.000 0.222 117 D C 0.774 177.064 176.300 -0.016 0.000 1.167 117 D CA 1.012 54.760 54.000 -0.420 0.000 0.854 117 D CB -1.797 38.667 40.800 -0.559 0.000 1.107 117 D HN 0.515 nan 8.370 nan 0.000 0.421 118 F N 0.887 120.855 119.950 0.030 0.000 2.171 118 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 118 F C 2.400 178.157 175.800 -0.073 0.000 1.090 118 F CA 2.341 60.348 58.000 0.012 0.000 1.293 118 F CB -0.308 38.697 39.000 0.008 0.000 1.013 118 F HN 0.478 nan 8.300 nan 0.000 0.486 119 H N -0.708 118.311 119.070 -0.085 0.000 2.352 119 H HA -0.174 4.381 4.556 -0.000 0.000 0.299 119 H C 1.632 176.839 175.328 -0.201 0.000 1.097 119 H CA 1.876 57.812 56.048 -0.187 0.000 1.311 119 H CB -0.475 29.229 29.762 -0.096 0.000 1.377 119 H HN 0.308 nan 8.280 nan 0.000 0.504 120 E N 0.808 120.737 120.200 -0.452 0.000 2.106 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 120 E C 2.395 178.870 176.600 -0.209 0.000 0.984 120 E CA 0.831 57.045 56.400 -0.311 0.000 0.806 120 E CB -0.158 29.318 29.700 -0.374 0.000 0.750 120 E HN 0.319 nan 8.360 nan 0.000 0.458 121 L N 0.416 121.511 121.223 -0.214 0.000 2.012 121 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 121 L C 1.871 178.551 176.870 -0.317 0.000 1.073 121 L CA 1.632 56.349 54.840 -0.205 0.000 0.748 121 L CB -0.318 41.607 42.059 -0.222 0.000 0.891 121 L HN 0.164 nan 8.230 nan 0.000 0.431 122 L N -1.122 119.812 121.223 -0.482 0.000 2.017 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 122 L C 2.529 179.223 176.870 -0.294 0.000 1.073 122 L CA 1.282 55.862 54.840 -0.433 0.000 0.745 122 L CB -1.405 40.361 42.059 -0.488 0.000 0.894 122 L HN 0.444 nan 8.230 nan 0.000 0.432 123 G N -0.971 107.714 108.800 -0.191 0.000 2.422 123 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 123 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 123 G C 1.740 176.545 174.900 -0.159 0.000 1.146 123 G CA 0.933 45.960 45.100 -0.122 0.000 0.769 123 G HN 0.331 nan 8.290 nan 0.000 0.547 124 S N 0.965 116.563 115.700 -0.171 0.000 2.368 124 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 124 S C 2.780 177.235 174.600 -0.241 0.000 1.030 124 S CA 1.282 59.386 58.200 -0.161 0.000 0.999 124 S CB -0.362 62.762 63.200 -0.127 0.000 0.844 124 S HN 0.586 nan 8.310 nan 0.000 0.459 125 A N 0.519 123.113 122.820 -0.377 0.000 1.898 125 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 125 A C 2.254 179.398 177.584 -0.732 0.000 1.181 125 A CA 1.762 53.415 52.037 -0.641 0.000 0.620 125 A CB -0.870 17.570 19.000 -0.933 0.000 0.819 125 A HN 0.451 nan 8.150 nan 0.000 0.442 126 S N -0.897 114.417 115.700 -0.644 0.000 2.428 126 S HA -0.121 4.348 4.470 -0.000 0.000 0.230 126 S C 1.936 176.484 174.600 -0.086 0.000 1.014 126 S CA 1.295 59.351 58.200 -0.239 0.000 0.957 126 S CB -0.265 62.949 63.200 0.023 0.000 0.784 126 S HN 0.680 nan 8.310 nan 0.000 0.499 127 Q N 0.246 119.975 119.800 -0.118 0.000 2.424 127 Q HA 0.164 4.504 4.340 -0.000 0.000 0.204 127 Q C 0.429 176.393 176.000 -0.060 0.000 0.933 127 Q CA 0.163 55.929 55.803 -0.061 0.000 0.929 127 Q CB 0.243 28.947 28.738 -0.056 0.000 1.037 127 Q HN 0.396 nan 8.270 nan 0.000 0.511 128 R N 0.760 121.204 120.500 -0.093 0.000 2.734 128 R HA 0.028 4.367 4.340 -0.000 0.000 0.266 128 R C 0.417 176.702 176.300 -0.026 0.000 1.044 128 R CA 0.615 56.675 56.100 -0.068 0.000 1.128 128 R CB 0.331 30.573 30.300 -0.098 0.000 1.010 128 R HN 0.220 nan 8.270 nan 0.000 0.461 129 Q N -0.158 119.636 119.800 -0.010 0.000 2.135 129 Q HA 0.155 4.495 4.340 -0.000 0.000 0.231 129 Q C -0.527 175.488 176.000 0.026 0.000 0.817 129 Q CA -0.026 55.785 55.803 0.013 0.000 1.073 129 Q CB 1.737 30.481 28.738 0.010 0.000 1.176 129 Q HN 0.473 nan 8.270 nan 0.000 0.478 130 T N -1.054 113.513 114.554 0.021 0.000 2.840 130 T HA 0.580 4.930 4.350 -0.000 0.000 0.317 130 T C -0.237 174.487 174.700 0.039 0.000 1.401 130 T CA 0.430 62.556 62.100 0.043 0.000 1.028 130 T CB 1.375 70.264 68.868 0.035 0.000 1.317 130 T HN 0.481 nan 8.240 nan 0.000 0.495 131 G N 1.493 110.356 108.800 0.105 0.000 2.641 131 G HA2 0.313 4.273 3.960 -0.000 0.000 0.254 131 G HA3 0.313 4.273 3.960 -0.000 0.000 0.254 131 G C -0.066 174.738 174.900 -0.161 0.000 1.315 131 G CA -0.048 45.110 45.100 0.097 0.000 0.907 131 G HN 1.591 nan 8.290 nan 0.000 0.572 132 A N -0.981 121.583 122.820 -0.426 0.000 2.355 132 A HA 0.887 5.207 4.320 -0.000 0.000 0.324 132 A C 0.037 177.403 177.584 -0.363 0.000 1.117 132 A CA 0.631 52.302 52.037 -0.610 0.000 0.785 132 A CB 1.774 20.154 19.000 -1.034 0.000 1.254 132 A HN 1.822 nan 8.150 nan 0.000 0.453 133 S N 0.056 115.549 115.700 -0.345 0.000 2.532 133 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 133 S C -0.340 174.041 174.600 -0.364 0.000 1.105 133 S CA -0.380 57.613 58.200 -0.345 0.000 1.018 133 S CB 1.444 64.424 63.200 -0.366 0.000 1.021 133 S HN 1.726 nan 8.310 nan 0.000 0.483 134 V N -0.171 119.447 119.914 -0.493 0.000 3.181 134 V HA 0.843 4.963 4.120 -0.000 0.000 0.308 134 V C -1.858 173.783 176.094 -0.756 0.000 1.214 134 V CA -1.098 60.947 62.300 -0.426 0.000 1.053 134 V CB 1.548 33.324 31.823 -0.078 0.000 1.069 134 V HN 0.687 nan 8.190 nan 0.000 0.441 135 F N 0.987 120.879 119.950 -0.097 0.000 2.529 135 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 135 F C 0.496 176.275 175.800 -0.036 0.000 1.118 135 F CA -0.317 57.636 58.000 -0.078 0.000 0.915 135 F CB 2.149 41.059 39.000 -0.151 0.000 1.161 135 F HN 0.911 nan 8.300 nan 0.000 0.445 136 A N 3.187 126.145 122.820 0.231 0.000 2.304 136 A HA 0.696 5.015 4.320 -0.000 0.000 0.323 136 A C -2.042 175.829 177.584 0.477 0.000 1.195 136 A CA -0.571 51.657 52.037 0.320 0.000 0.826 136 A CB 0.605 19.838 19.000 0.388 0.000 1.184 136 A HN 0.760 nan 8.150 nan 0.000 0.496 137 Y N 2.394 122.875 120.300 0.302 0.000 2.386 137 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 137 Y C -0.006 176.007 175.900 0.188 0.000 1.002 137 Y CA -0.570 57.697 58.100 0.278 0.000 1.068 137 Y CB 1.197 39.734 38.460 0.127 0.000 1.203 137 Y HN 0.824 nan 8.280 nan 0.000 0.443 138 H N 5.681 124.586 119.070 -0.275 0.000 2.886 138 H HA 0.451 5.007 4.556 -0.000 0.000 0.329 138 H C -0.776 174.397 175.328 -0.257 0.000 1.044 138 H CA 0.952 56.652 56.048 -0.580 0.000 1.456 138 H CB 0.587 29.987 29.762 -0.604 0.000 1.464 138 H HN 0.624 nan 8.280 nan 0.000 0.573 139 V N 3.312 123.073 119.914 -0.254 0.000 3.130 139 V HA 0.175 4.295 4.120 -0.000 0.000 0.310 139 V C 0.656 176.729 176.094 -0.034 0.000 1.158 139 V CA -1.000 61.318 62.300 0.031 0.000 1.029 139 V CB 1.700 33.639 31.823 0.195 0.000 1.057 139 V HN 0.597 nan 8.190 nan 0.000 0.436 140 L N 0.324 121.588 121.223 0.069 0.000 2.109 140 L HA 0.335 4.675 4.340 -0.000 0.000 0.207 140 L C 0.826 177.723 176.870 0.045 0.000 1.086 140 L CA 1.896 56.768 54.840 0.053 0.000 0.760 140 L CB -0.366 41.729 42.059 0.060 0.000 0.910 140 L HN 0.876 nan 8.230 nan 0.000 0.437 141 D N 0.074 120.528 120.400 0.089 0.000 2.502 141 D HA 0.226 4.866 4.640 -0.000 0.000 0.301 141 D C -1.843 174.538 176.300 0.135 0.000 1.202 141 D CA -1.127 52.919 54.000 0.077 0.000 0.878 141 D CB 1.011 41.837 40.800 0.043 0.000 1.062 141 D HN 0.188 nan 8.370 nan 0.000 0.499 142 P HA -0.166 nan 4.420 nan 0.000 0.221 142 P C 1.311 178.698 177.300 0.145 0.000 1.145 142 P CA 0.881 64.094 63.100 0.189 0.000 0.795 142 P CB 0.387 32.139 31.700 0.086 0.000 0.775 143 E N 1.164 121.397 120.200 0.055 0.000 2.401 143 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 143 E C 1.486 178.050 176.600 -0.059 0.000 1.023 143 E CA 0.834 57.240 56.400 0.011 0.000 0.859 143 E CB -0.686 29.012 29.700 -0.004 0.000 0.780 143 E HN 0.334 nan 8.360 nan 0.000 0.523 144 R N -0.633 119.762 120.500 -0.175 0.000 2.310 144 R HA 0.176 4.516 4.340 -0.000 0.000 0.202 144 R C 0.055 175.982 176.300 -0.622 0.000 0.933 144 R CA 0.291 56.121 56.100 -0.449 0.000 1.054 144 R CB 0.127 30.010 30.300 -0.695 0.000 0.985 144 R HN 0.193 nan 8.270 nan 0.000 0.489 145 Y N -1.364 118.999 120.300 0.105 0.000 2.665 145 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 145 Y C 0.847 176.825 175.900 0.132 0.000 1.085 145 Y CA -1.491 56.703 58.100 0.156 0.000 1.096 145 Y CB 1.055 39.654 38.460 0.233 0.000 1.301 145 Y HN -0.112 nan 8.280 nan 0.000 0.493 146 G N 0.748 109.762 108.800 0.357 0.000 2.365 146 G HA2 0.429 4.388 3.960 -0.000 0.000 0.249 146 G HA3 0.429 4.388 3.960 -0.000 0.000 0.249 146 G C -1.183 173.847 174.900 0.216 0.000 1.288 146 G CA -0.135 45.105 45.100 0.233 0.000 0.887 146 G HN 0.319 nan 8.290 nan 0.000 0.524 147 V N 2.922 122.925 119.914 0.148 0.000 2.540 147 V HA 0.477 4.596 4.120 -0.000 0.000 0.302 147 V C -0.075 176.053 176.094 0.056 0.000 1.035 147 V CA -0.913 61.463 62.300 0.127 0.000 0.873 147 V CB 1.658 33.548 31.823 0.113 0.000 0.992 147 V HN 0.585 nan 8.190 nan 0.000 0.428 148 V N 4.355 124.287 119.914 0.029 0.000 2.459 148 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 148 V C -0.210 175.726 176.094 -0.263 0.000 1.029 148 V CA -0.179 62.026 62.300 -0.158 0.000 0.874 148 V CB 1.635 33.303 31.823 -0.259 0.000 0.985 148 V HN 1.038 nan 8.190 nan 0.000 0.438 149 E N 5.201 125.207 120.200 -0.322 0.000 2.179 149 E HA 0.500 4.850 4.350 -0.000 0.000 0.275 149 E C -1.659 174.669 176.600 -0.454 0.000 0.945 149 E CA -0.546 55.712 56.400 -0.236 0.000 0.792 149 E CB 1.362 31.018 29.700 -0.073 0.000 1.125 149 E HN 0.612 nan 8.360 nan 0.000 0.397 150 F N 2.088 122.050 119.950 0.019 0.000 2.507 150 F HA 0.227 4.754 4.527 -0.000 0.000 0.327 150 F C 0.590 176.393 175.800 0.005 0.000 1.068 150 F CA -0.904 57.092 58.000 -0.007 0.000 0.965 150 F CB 1.010 39.983 39.000 -0.046 0.000 1.192 150 F HN 0.451 nan 8.300 nan 0.000 0.476 151 D N 0.022 120.534 120.400 0.186 0.000 2.447 151 D HA 0.068 4.708 4.640 -0.000 0.000 0.265 151 D C 0.719 177.083 176.300 0.107 0.000 1.250 151 D CA -0.347 53.721 54.000 0.113 0.000 1.046 151 D CB 0.423 41.266 40.800 0.072 0.000 1.095 151 D HN 0.304 nan 8.370 nan 0.000 0.555 152 Q N -0.614 119.227 119.800 0.068 0.000 2.364 152 Q HA 0.041 4.381 4.340 -0.000 0.000 0.209 152 Q C 1.805 177.823 176.000 0.030 0.000 0.977 152 Q CA 1.382 57.214 55.803 0.047 0.000 0.885 152 Q CB -0.544 28.215 28.738 0.035 0.000 0.941 152 Q HN 0.765 nan 8.270 nan 0.000 0.464 153 G N -0.992 107.828 108.800 0.034 0.000 3.042 153 G HA2 0.283 4.243 3.960 -0.000 0.000 0.212 153 G HA3 0.283 4.243 3.960 -0.000 0.000 0.212 153 G C 0.886 175.787 174.900 0.002 0.000 1.166 153 G CA 0.344 45.453 45.100 0.016 0.000 0.767 153 G HN 0.441 nan 8.290 nan 0.000 0.546 154 G N -0.306 108.502 108.800 0.014 0.000 2.157 154 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 154 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 154 G C 0.274 175.238 174.900 0.107 0.000 0.982 154 G CA 0.354 45.419 45.100 -0.059 0.000 0.650 154 G HN 0.700 nan 8.290 nan 0.000 0.527 155 K N 1.051 121.556 120.400 0.174 0.000 2.234 155 K HA 0.706 5.026 4.320 -0.000 0.000 0.282 155 K C 0.907 177.655 176.600 0.248 0.000 1.039 155 K CA 0.031 56.433 56.287 0.193 0.000 0.928 155 K CB 0.734 33.288 32.500 0.090 0.000 1.039 155 K HN 0.665 nan 8.250 nan 0.000 0.470 156 A N 5.089 128.019 122.820 0.184 0.000 2.548 156 A HA 0.143 4.463 4.320 -0.000 0.000 0.247 156 A C 0.847 178.375 177.584 -0.093 0.000 1.067 156 A CA 0.071 52.018 52.037 -0.150 0.000 0.757 156 A CB -0.549 18.362 19.000 -0.149 0.000 0.996 156 A HN 0.939 nan 8.150 nan 0.000 0.504 157 I N 0.183 120.671 120.570 -0.136 0.000 4.471 157 I HA 0.294 4.464 4.170 -0.000 0.000 0.326 157 I C 0.500 176.577 176.117 -0.067 0.000 1.300 157 I CA 0.473 61.733 61.300 -0.065 0.000 1.237 157 I CB 0.215 38.199 38.000 -0.026 0.000 1.195 157 I HN 0.576 nan 8.210 nan 0.000 0.427 158 S N 1.009 116.646 115.700 -0.105 0.000 2.570 158 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 158 S C -1.281 173.271 174.600 -0.080 0.000 1.149 158 S CA -0.706 57.453 58.200 -0.068 0.000 0.837 158 S CB 2.254 65.430 63.200 -0.039 0.000 1.124 158 S HN 0.224 nan 8.310 nan 0.000 0.465 159 L N 1.239 122.440 121.223 -0.036 0.000 2.410 159 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 159 L C -0.681 176.196 176.870 0.012 0.000 0.983 159 L CA -0.459 54.374 54.840 -0.012 0.000 0.822 159 L CB 2.177 44.241 42.059 0.007 0.000 1.285 159 L HN 0.792 nan 8.230 nan 0.000 0.409 160 E N 1.652 121.870 120.200 0.029 0.000 2.292 160 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 160 E C -1.443 175.193 176.600 0.060 0.000 0.881 160 E CA -0.853 55.569 56.400 0.037 0.000 0.754 160 E CB 3.164 32.884 29.700 0.032 0.000 1.201 160 E HN 0.377 nan 8.360 nan 0.000 0.425 161 E N 2.658 122.891 120.200 0.056 0.000 2.194 161 E HA 0.099 4.449 4.350 -0.000 0.000 0.284 161 E C -0.945 175.687 176.600 0.054 0.000 1.035 161 E CA -0.199 56.242 56.400 0.069 0.000 0.836 161 E CB 0.351 30.088 29.700 0.062 0.000 1.070 161 E HN 0.396 nan 8.360 nan 0.000 0.401 162 K N 3.587 124.024 120.400 0.062 0.000 3.278 162 K HA -0.139 4.181 4.320 -0.000 0.000 0.270 162 K C -2.220 174.394 176.600 0.023 0.000 0.955 162 K CA 0.588 56.893 56.287 0.030 0.000 0.723 162 K CB -1.270 31.234 32.500 0.006 0.000 1.382 162 K HN 0.556 nan 8.250 nan 0.000 0.461 163 P HA -0.053 nan 4.420 nan 0.000 0.271 163 P C 0.998 178.309 177.300 0.018 0.000 1.216 163 P CA 0.038 63.154 63.100 0.026 0.000 0.771 163 P CB 0.743 32.464 31.700 0.034 0.000 0.864 164 L N 1.761 122.992 121.223 0.012 0.000 2.131 164 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 164 L C 0.966 177.843 176.870 0.013 0.000 1.092 164 L CA 1.658 56.503 54.840 0.008 0.000 0.759 164 L CB -0.376 41.686 42.059 0.006 0.000 0.903 164 L HN 0.470 nan 8.230 nan 0.000 0.435 165 E N 0.219 120.429 120.200 0.018 0.000 2.795 165 E HA 0.257 4.607 4.350 -0.000 0.000 0.226 165 E C -2.317 174.300 176.600 0.028 0.000 1.088 165 E CA -1.896 54.516 56.400 0.021 0.000 0.812 165 E CB 1.024 30.735 29.700 0.019 0.000 1.328 165 E HN 0.042 nan 8.360 nan 0.000 0.410 166 P HA -0.007 nan 4.420 nan 0.000 0.265 166 P C 0.175 177.502 177.300 0.046 0.000 1.193 166 P CA 0.012 63.138 63.100 0.043 0.000 0.765 166 P CB 0.898 32.627 31.700 0.048 0.000 0.823 167 K N 0.422 120.852 120.400 0.050 0.000 2.418 167 K HA 0.074 4.394 4.320 -0.000 0.000 0.195 167 K C 0.880 177.530 176.600 0.083 0.000 1.035 167 K CA 0.519 56.839 56.287 0.055 0.000 1.003 167 K CB 0.131 32.655 32.500 0.040 0.000 0.793 167 K HN 0.661 nan 8.250 nan 0.000 0.494 168 S N -1.419 114.340 115.700 0.099 0.000 2.727 168 S HA 0.270 4.739 4.470 -0.000 0.000 0.278 168 S C -0.514 174.128 174.600 0.069 0.000 1.186 168 S CA -1.039 57.248 58.200 0.145 0.000 0.836 168 S CB 0.780 64.152 63.200 0.287 0.000 1.186 168 S HN -0.078 nan 8.310 nan 0.000 0.499 169 N N -0.198 118.485 118.700 -0.029 0.000 2.235 169 N HA 0.234 4.974 4.740 -0.000 0.000 0.209 169 N C -1.415 173.802 175.510 -0.488 0.000 1.122 169 N CA 0.195 53.038 53.050 -0.345 0.000 0.845 169 N CB -0.087 37.966 38.487 -0.723 0.000 1.004 169 N HN 0.533 nan 8.380 nan 0.000 0.499 170 Y N 0.930 121.248 120.300 0.030 0.000 2.404 170 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 170 Y C 0.548 176.528 175.900 0.133 0.000 0.970 170 Y CA -0.840 57.338 58.100 0.130 0.000 1.180 170 Y CB 0.974 39.621 38.460 0.312 0.000 1.138 170 Y HN -0.069 nan 8.280 nan 0.000 0.510 171 A N 3.087 126.044 122.820 0.227 0.000 2.302 171 A HA 0.642 4.962 4.320 -0.000 0.000 0.285 171 A C -0.715 176.930 177.584 0.101 0.000 1.105 171 A CA -0.649 51.500 52.037 0.186 0.000 0.816 171 A CB 0.521 19.601 19.000 0.134 0.000 1.067 171 A HN 0.521 nan 8.150 nan 0.000 0.489 172 V N 2.907 122.872 119.914 0.085 0.000 2.348 172 V HA 0.323 4.443 4.120 -0.000 0.000 0.270 172 V C 1.070 177.094 176.094 -0.116 0.000 1.037 172 V CA 0.057 62.379 62.300 0.037 0.000 0.872 172 V CB 0.498 32.405 31.823 0.141 0.000 1.002 172 V HN 1.112 nan 8.190 nan 0.000 0.464 173 T N 1.944 116.247 114.554 -0.418 0.000 2.766 173 T HA 0.288 4.638 4.350 -0.000 0.000 0.295 173 T C 1.074 175.540 174.700 -0.389 0.000 1.024 173 T CA 0.105 61.695 62.100 -0.850 0.000 1.018 173 T CB 1.193 69.290 68.868 -1.285 0.000 1.002 173 T HN 0.798 nan 8.240 nan 0.000 0.532 174 G N 0.530 109.257 108.800 -0.121 0.000 3.471 174 G HA2 0.444 4.403 3.960 -0.000 0.000 0.254 174 G HA3 0.444 4.403 3.960 -0.000 0.000 0.254 174 G C -0.545 174.222 174.900 -0.222 0.000 1.199 174 G CA -0.329 44.764 45.100 -0.011 0.000 1.683 174 G HN 0.683 nan 8.290 nan 0.000 0.625 175 L N 0.490 121.271 121.223 -0.736 0.000 2.482 175 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 175 L C -1.878 174.608 176.870 -0.640 0.000 0.967 175 L CA -1.448 53.099 54.840 -0.489 0.000 0.851 175 L CB 1.229 43.105 42.059 -0.304 0.000 1.242 175 L HN 0.181 nan 8.230 nan 0.000 0.404 176 Y N 4.640 124.876 120.300 -0.107 0.000 2.386 176 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 176 Y C -1.017 174.536 175.900 -0.578 0.000 1.002 176 Y CA -0.718 57.223 58.100 -0.266 0.000 1.068 176 Y CB 1.793 40.174 38.460 -0.132 0.000 1.203 176 Y HN 0.363 nan 8.280 nan 0.000 0.443 177 F N 2.900 122.599 119.950 -0.418 0.000 2.444 177 F HA 0.591 5.118 4.527 -0.000 0.000 0.342 177 F C -0.802 174.626 175.800 -0.620 0.000 1.121 177 F CA -1.175 56.621 58.000 -0.340 0.000 0.997 177 F CB 1.069 39.952 39.000 -0.195 0.000 1.130 177 F HN 0.372 nan 8.300 nan 0.000 0.454 178 Y N 1.251 121.615 120.300 0.107 0.000 2.499 178 Y HA 0.337 4.887 4.550 -0.000 0.000 0.347 178 Y C 0.019 175.952 175.900 0.054 0.000 0.987 178 Y CA -1.383 56.704 58.100 -0.022 0.000 1.044 178 Y CB 1.450 39.875 38.460 -0.059 0.000 1.245 178 Y HN 0.587 nan 8.280 nan 0.000 0.461 179 D N -0.323 120.220 120.400 0.238 0.000 2.403 179 D HA 0.033 4.673 4.640 -0.000 0.000 0.278 179 D C 0.367 176.783 176.300 0.193 0.000 1.230 179 D CA -0.228 53.888 54.000 0.192 0.000 1.062 179 D CB 0.375 41.277 40.800 0.169 0.000 1.119 179 D HN 0.614 nan 8.370 nan 0.000 0.557 180 Q N -1.296 118.582 119.800 0.130 0.000 2.482 180 Q HA -0.041 4.299 4.340 -0.000 0.000 0.209 180 Q C 1.580 177.614 176.000 0.055 0.000 0.961 180 Q CA 0.458 56.311 55.803 0.084 0.000 0.945 180 Q CB -0.016 28.753 28.738 0.052 0.000 1.012 180 Q HN 0.483 nan 8.270 nan 0.000 0.515 181 Q N -0.411 119.437 119.800 0.080 0.000 2.432 181 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 181 Q C 2.036 177.975 176.000 -0.102 0.000 0.945 181 Q CA 0.379 56.164 55.803 -0.029 0.000 0.924 181 Q CB 0.247 28.917 28.738 -0.113 0.000 1.016 181 Q HN 0.185 nan 8.270 nan 0.000 0.503 182 V N -0.030 119.847 119.914 -0.062 0.000 2.358 182 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 182 V C 1.984 177.889 176.094 -0.314 0.000 1.047 182 V CA 1.330 63.438 62.300 -0.320 0.000 1.035 182 V CB -0.030 31.343 31.823 -0.750 0.000 0.658 182 V HN 0.173 nan 8.190 nan 0.000 0.452 183 V N 0.439 120.273 119.914 -0.132 0.000 2.343 183 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 183 V C 2.342 178.402 176.094 -0.057 0.000 1.051 183 V CA 2.471 64.752 62.300 -0.032 0.000 1.036 183 V CB -0.797 31.054 31.823 0.047 0.000 0.654 183 V HN 0.581 nan 8.190 nan 0.000 0.451 184 D N -0.197 120.158 120.400 -0.074 0.000 2.144 184 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 184 D C 2.042 178.278 176.300 -0.106 0.000 0.984 184 D CA 1.119 55.074 54.000 -0.075 0.000 0.834 184 D CB -0.178 40.578 40.800 -0.073 0.000 0.955 184 D HN 0.398 nan 8.370 nan 0.000 0.465 185 I N 0.944 121.416 120.570 -0.163 0.000 2.142 185 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 185 I C 2.419 178.451 176.117 -0.142 0.000 1.078 185 I CA 1.125 62.312 61.300 -0.187 0.000 1.343 185 I CB -0.215 37.613 38.000 -0.286 0.000 1.046 185 I HN -0.059 nan 8.210 nan 0.000 0.405 186 A N 0.702 123.433 122.820 -0.148 0.000 1.933 186 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 186 A C 2.355 179.920 177.584 -0.033 0.000 1.175 186 A CA 1.455 53.445 52.037 -0.077 0.000 0.628 186 A CB -0.595 18.391 19.000 -0.023 0.000 0.814 186 A HN 0.334 nan 8.150 nan 0.000 0.444 187 R N -0.564 119.916 120.500 -0.032 0.000 2.152 187 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 187 R C 0.677 176.962 176.300 -0.025 0.000 1.117 187 R CA 1.317 57.407 56.100 -0.017 0.000 0.981 187 R CB -0.201 30.089 30.300 -0.016 0.000 0.870 187 R HN 0.423 nan 8.270 nan 0.000 0.451 188 D N 0.062 120.437 120.400 -0.041 0.000 2.350 188 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 188 D C 0.393 176.672 176.300 -0.034 0.000 1.031 188 D CA 0.246 54.222 54.000 -0.039 0.000 0.861 188 D CB 0.268 41.037 40.800 -0.051 0.000 0.926 188 D HN 0.089 nan 8.370 nan 0.000 0.520 189 L N 1.136 122.338 121.223 -0.034 0.000 2.439 189 L HA 0.116 4.456 4.340 -0.000 0.000 0.269 189 L C 0.768 177.630 176.870 -0.014 0.000 1.179 189 L CA 0.160 54.984 54.840 -0.026 0.000 0.828 189 L CB 0.541 42.585 42.059 -0.025 0.000 1.106 189 L HN -0.320 nan 8.230 nan 0.000 0.467 190 K N 2.122 122.515 120.400 -0.011 0.000 2.267 190 K HA 0.519 4.838 4.320 -0.000 0.000 0.246 190 K C -2.399 174.200 176.600 -0.002 0.000 0.954 190 K CA -2.133 54.151 56.287 -0.006 0.000 0.824 190 K CB 1.284 33.780 32.500 -0.007 0.000 1.167 190 K HN 0.192 nan 8.250 nan 0.000 0.431 191 P HA 0.001 nan 4.420 nan 0.000 0.266 191 P C -0.020 177.283 177.300 0.004 0.000 1.195 191 P CA 0.039 63.142 63.100 0.004 0.000 0.768 191 P CB 0.458 32.161 31.700 0.005 0.000 0.838 192 S N 3.214 118.918 115.700 0.007 0.000 2.661 192 S HA 0.316 4.786 4.470 -0.000 0.000 0.265 192 S C -1.535 173.069 174.600 0.007 0.000 1.225 192 S CA -0.866 57.339 58.200 0.007 0.000 0.986 192 S CB -0.444 62.763 63.200 0.011 0.000 1.008 192 S HN 0.238 nan 8.310 nan 0.000 0.565 193 P HA 0.006 nan 4.420 nan 0.000 0.216 193 P C 1.199 178.503 177.300 0.006 0.000 1.150 193 P CA 1.047 64.151 63.100 0.006 0.000 0.837 193 P CB -0.033 31.670 31.700 0.006 0.000 0.786 194 R N -1.349 119.156 120.500 0.008 0.000 2.293 194 R HA 0.065 4.404 4.340 -0.000 0.000 0.219 194 R C 1.326 177.631 176.300 0.008 0.000 1.091 194 R CA 0.966 57.071 56.100 0.008 0.000 1.004 194 R CB -0.767 29.540 30.300 0.011 0.000 0.865 194 R HN 0.234 nan 8.270 nan 0.000 0.469 195 G N 0.496 109.301 108.800 0.008 0.000 2.132 195 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 195 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 195 G C -0.452 174.455 174.900 0.011 0.000 1.000 195 G CA -0.078 45.027 45.100 0.008 0.000 0.693 195 G HN 0.261 nan 8.290 nan 0.000 0.515 196 E N -0.681 119.527 120.200 0.013 0.000 2.336 196 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 196 E C -0.015 176.595 176.600 0.016 0.000 0.906 196 E CA -0.999 55.411 56.400 0.017 0.000 0.781 196 E CB 1.541 31.254 29.700 0.022 0.000 1.261 196 E HN 0.195 nan 8.360 nan 0.000 0.436 197 L N 2.394 123.628 121.223 0.018 0.000 2.312 197 L HA 0.167 4.507 4.340 -0.000 0.000 0.287 197 L C 0.459 177.342 176.870 0.022 0.000 1.091 197 L CA -0.300 54.550 54.840 0.017 0.000 0.846 197 L CB 0.066 42.137 42.059 0.020 0.000 1.219 197 L HN 0.129 nan 8.230 nan 0.000 0.439 198 E N 2.343 122.553 120.200 0.016 0.000 2.331 198 E HA 0.035 4.385 4.350 -0.000 0.000 0.272 198 E C 0.812 177.413 176.600 0.003 0.000 1.036 198 E CA -0.325 56.086 56.400 0.019 0.000 0.864 198 E CB 2.352 32.066 29.700 0.023 0.000 1.035 198 E HN 0.429 nan 8.360 nan 0.000 0.408 199 I N 2.500 123.065 120.570 -0.009 0.000 2.546 199 I HA -0.193 3.977 4.170 -0.000 0.000 0.255 199 I C 1.820 177.913 176.117 -0.039 0.000 1.163 199 I CA 1.484 62.736 61.300 -0.081 0.000 1.457 199 I CB -0.032 37.809 38.000 -0.265 0.000 1.092 199 I HN 0.427 nan 8.210 nan 0.000 0.434 200 T N 0.232 114.796 114.554 0.017 0.000 2.867 200 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 200 T C 1.453 176.173 174.700 0.034 0.000 1.057 200 T CA 1.473 63.602 62.100 0.049 0.000 1.136 200 T CB -0.244 68.665 68.868 0.069 0.000 0.874 200 T HN 0.332 nan 8.240 nan 0.000 0.466 201 D N 0.721 121.130 120.400 0.014 0.000 2.149 201 D HA -0.006 4.633 4.640 -0.000 0.000 0.201 201 D C 2.247 178.544 176.300 -0.005 0.000 0.972 201 D CA 0.439 54.441 54.000 0.003 0.000 0.835 201 D CB -0.426 40.369 40.800 -0.008 0.000 0.966 201 D HN 0.189 nan 8.370 nan 0.000 0.476 202 V N 1.795 121.696 119.914 -0.021 0.000 2.255 202 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 202 V C 2.027 178.192 176.094 0.118 0.000 1.051 202 V CA 1.629 63.907 62.300 -0.035 0.000 1.018 202 V CB -0.508 31.219 31.823 -0.160 0.000 0.641 202 V HN 0.173 nan 8.190 nan 0.000 0.445 203 N N -0.033 118.752 118.700 0.141 0.000 2.205 203 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 203 N C 1.949 177.554 175.510 0.159 0.000 1.015 203 N CA 1.371 54.544 53.050 0.205 0.000 0.862 203 N CB -0.479 38.099 38.487 0.151 0.000 0.986 203 N HN 0.454 nan 8.380 nan 0.000 0.429 204 R N 0.643 121.194 120.500 0.086 0.000 2.115 204 R HA 0.048 4.388 4.340 -0.000 0.000 0.230 204 R C 1.962 178.284 176.300 0.036 0.000 1.111 204 R CA 1.052 57.181 56.100 0.049 0.000 0.976 204 R CB -0.069 30.244 30.300 0.022 0.000 0.870 204 R HN 0.180 nan 8.270 nan 0.000 0.445 205 A N -0.104 122.726 122.820 0.016 0.000 1.902 205 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 205 A C 1.836 179.378 177.584 -0.070 0.000 1.181 205 A CA 1.126 53.126 52.037 -0.062 0.000 0.623 205 A CB -0.765 18.150 19.000 -0.142 0.000 0.818 205 A HN 0.448 nan 8.150 nan 0.000 0.443 206 Y N -0.946 119.346 120.300 -0.013 0.000 2.181 206 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 206 Y C 2.284 178.184 175.900 -0.001 0.000 1.146 206 Y CA 1.457 59.560 58.100 0.005 0.000 1.164 206 Y CB -0.253 38.233 38.460 0.043 0.000 0.982 206 Y HN 0.362 nan 8.280 nan 0.000 0.515 207 L N 0.486 121.801 121.223 0.153 0.000 2.046 207 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 207 L C 1.952 178.846 176.870 0.041 0.000 1.077 207 L CA 1.839 56.725 54.840 0.076 0.000 0.747 207 L CB -0.642 41.443 42.059 0.043 0.000 0.896 207 L HN 0.166 nan 8.230 nan 0.000 0.432 208 E N -0.565 119.648 120.200 0.023 0.000 2.118 208 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 208 E C 1.938 178.536 176.600 -0.004 0.000 0.992 208 E CA 1.274 57.674 56.400 -0.000 0.000 0.804 208 E CB -0.081 29.609 29.700 -0.017 0.000 0.741 208 E HN 0.469 nan 8.360 nan 0.000 0.458 209 R N -0.598 119.899 120.500 -0.005 0.000 2.320 209 R HA 0.095 4.435 4.340 -0.000 0.000 0.211 209 R C 0.907 177.219 176.300 0.020 0.000 0.931 209 R CA 0.449 56.546 56.100 -0.006 0.000 1.071 209 R CB 0.443 30.723 30.300 -0.032 0.000 1.025 209 R HN 0.206 nan 8.270 nan 0.000 0.495 210 G N 1.380 110.200 108.800 0.033 0.000 2.179 210 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 210 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 210 G C 0.388 175.320 174.900 0.054 0.000 1.010 210 G CA 0.254 45.375 45.100 0.035 0.000 0.736 210 G HN 0.459 nan 8.290 nan 0.000 0.513 211 Q N -1.422 118.438 119.800 0.100 0.000 2.155 211 Q HA 0.427 4.766 4.340 -0.000 0.000 0.220 211 Q C 0.254 176.345 176.000 0.151 0.000 0.819 211 Q CA -0.411 55.480 55.803 0.146 0.000 1.032 211 Q CB 0.936 29.806 28.738 0.221 0.000 1.151 211 Q HN 0.412 nan 8.270 nan 0.000 0.487 212 L N 1.051 122.332 121.223 0.096 0.000 2.265 212 L HA 0.364 4.703 4.340 -0.000 0.000 0.289 212 L C -0.485 176.363 176.870 -0.036 0.000 1.033 212 L CA -0.082 54.767 54.840 0.015 0.000 0.814 212 L CB 1.736 43.821 42.059 0.043 0.000 1.203 212 L HN -0.155 nan 8.230 nan 0.000 0.423 213 S N 4.550 120.191 115.700 -0.099 0.000 2.430 213 S HA 0.555 5.025 4.470 -0.000 0.000 0.289 213 S C -0.630 173.872 174.600 -0.163 0.000 1.143 213 S CA -0.603 57.526 58.200 -0.118 0.000 1.067 213 S CB 0.473 63.576 63.200 -0.162 0.000 0.964 213 S HN 0.437 nan 8.310 nan 0.000 0.485 214 V N 6.521 126.380 119.914 -0.091 0.000 2.311 214 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 214 V C -0.120 175.937 176.094 -0.063 0.000 1.022 214 V CA -0.700 61.556 62.300 -0.073 0.000 0.830 214 V CB 1.158 33.018 31.823 0.061 0.000 1.012 214 V HN 0.778 nan 8.190 nan 0.000 0.452 215 E N 4.314 124.400 120.200 -0.191 0.000 2.249 215 E HA 0.409 4.758 4.350 -0.000 0.000 0.280 215 E C -0.403 176.234 176.600 0.062 0.000 1.016 215 E CA -0.704 55.642 56.400 -0.089 0.000 0.830 215 E CB 2.226 31.849 29.700 -0.128 0.000 1.081 215 E HN 0.355 nan 8.360 nan 0.000 0.395 216 I N 2.854 123.461 120.570 0.061 0.000 2.471 216 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 216 I C 0.683 176.947 176.117 0.245 0.000 1.079 216 I CA -0.124 61.242 61.300 0.109 0.000 1.398 216 I CB 0.125 38.110 38.000 -0.025 0.000 1.403 216 I HN 0.435 nan 8.210 nan 0.000 0.530 217 M N 6.183 125.989 119.600 0.344 0.000 2.063 217 M HA 0.446 4.926 4.480 -0.000 0.000 0.348 217 M C 0.460 177.063 176.300 0.506 0.000 1.180 217 M CA -0.277 55.265 55.300 0.404 0.000 1.059 217 M CB 0.627 33.422 32.600 0.326 0.000 1.544 217 M HN 0.707 nan 8.290 nan 0.000 0.447 218 G N 3.811 112.912 108.800 0.500 0.000 2.651 218 G HA2 0.155 4.115 3.960 -0.000 0.000 0.260 218 G HA3 0.155 4.115 3.960 -0.000 0.000 0.260 218 G C 0.658 175.721 174.900 0.271 0.000 1.216 218 G CA -0.676 44.603 45.100 0.299 0.000 0.913 218 G HN 0.974 nan 8.290 nan 0.000 0.535 219 R N -0.549 119.998 120.500 0.078 0.000 2.237 219 R HA -0.001 4.338 4.340 -0.000 0.000 0.219 219 R C 2.052 178.406 176.300 0.091 0.000 1.080 219 R CA 1.188 57.287 56.100 -0.000 0.000 0.995 219 R CB -0.513 29.747 30.300 -0.065 0.000 0.875 219 R HN 0.496 nan 8.270 nan 0.000 0.462 220 G N 0.515 109.348 108.800 0.055 0.000 2.470 220 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 220 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 220 G C -0.017 174.899 174.900 0.026 0.000 1.121 220 G CA 0.201 45.300 45.100 -0.001 0.000 0.766 220 G HN 0.288 nan 8.290 nan 0.000 0.553 221 Y N 0.160 120.610 120.300 0.249 0.000 2.320 221 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 221 Y C 0.577 176.685 175.900 0.347 0.000 1.190 221 Y CA -0.747 57.510 58.100 0.261 0.000 1.215 221 Y CB 1.478 40.087 38.460 0.249 0.000 1.221 221 Y HN 0.103 nan 8.280 nan 0.000 0.486 222 A N 2.902 125.961 122.820 0.398 0.000 2.290 222 A HA 0.441 4.761 4.320 -0.000 0.000 0.310 222 A C -1.821 175.754 177.584 -0.015 0.000 1.202 222 A CA -0.424 51.720 52.037 0.177 0.000 0.837 222 A CB 0.105 19.057 19.000 -0.080 0.000 1.139 222 A HN 0.784 nan 8.150 nan 0.000 0.509 223 W N 4.610 125.627 121.300 -0.472 0.000 2.499 223 W HA 0.639 5.299 4.660 -0.000 0.000 0.320 223 W C -1.969 174.195 176.519 -0.590 0.000 1.010 223 W CA -0.888 55.976 57.345 -0.802 0.000 1.267 223 W CB 0.825 29.485 29.460 -1.333 0.000 1.316 223 W HN 0.566 nan 8.180 nan 0.000 0.431 224 L N 5.245 125.907 121.223 -0.935 0.000 2.323 224 L HA 0.611 4.951 4.340 -0.000 0.000 0.265 224 L C -0.591 175.723 176.870 -0.927 0.000 1.012 224 L CA -1.117 53.205 54.840 -0.864 0.000 0.820 224 L CB 2.259 43.968 42.059 -0.583 0.000 1.334 224 L HN 0.464 nan 8.230 nan 0.000 0.427 225 D N -1.978 117.998 120.400 -0.707 0.000 2.619 225 D HA 0.286 4.926 4.640 -0.000 0.000 0.241 225 D C 0.091 176.227 176.300 -0.273 0.000 1.087 225 D CA -0.555 53.170 54.000 -0.458 0.000 0.851 225 D CB 1.991 42.545 40.800 -0.410 0.000 1.474 225 D HN 0.530 nan 8.370 nan 0.000 0.478 226 T N -0.171 114.269 114.554 -0.190 0.000 3.332 226 T HA 0.307 4.656 4.350 -0.000 0.000 0.246 226 T C 1.453 176.099 174.700 -0.090 0.000 0.943 226 T CA -0.113 61.909 62.100 -0.130 0.000 0.922 226 T CB -0.314 68.492 68.868 -0.102 0.000 1.086 226 T HN 0.506 nan 8.240 nan 0.000 0.590 227 G N 1.680 110.420 108.800 -0.099 0.000 2.484 227 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 227 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 227 G C 0.795 175.619 174.900 -0.127 0.000 1.130 227 G CA 0.720 45.766 45.100 -0.090 0.000 0.784 227 G HN 0.750 nan 8.290 nan 0.000 0.543 228 T N -4.189 110.287 114.554 -0.131 0.000 2.950 228 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 228 T C 0.804 175.442 174.700 -0.104 0.000 1.035 228 T CA -0.541 61.454 62.100 -0.174 0.000 1.028 228 T CB 1.710 70.501 68.868 -0.127 0.000 1.109 228 T HN 0.247 nan 8.240 nan 0.000 0.514 229 H N 0.003 119.054 119.070 -0.032 0.000 2.353 229 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 229 H C 1.571 176.881 175.328 -0.029 0.000 1.090 229 H CA 1.662 57.696 56.048 -0.024 0.000 1.327 229 H CB 0.092 29.846 29.762 -0.013 0.000 1.383 229 H HN 0.607 nan 8.280 nan 0.000 0.508 230 D N -0.083 120.377 120.400 0.100 0.000 2.117 230 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 230 D C 2.469 178.766 176.300 -0.006 0.000 0.987 230 D CA 1.602 55.623 54.000 0.036 0.000 0.829 230 D CB -0.428 40.381 40.800 0.016 0.000 0.961 230 D HN 0.395 nan 8.370 nan 0.000 0.460 231 S N 0.548 116.226 115.700 -0.036 0.000 2.368 231 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 231 S C 2.065 176.615 174.600 -0.084 0.000 1.030 231 S CA 0.723 58.874 58.200 -0.080 0.000 0.999 231 S CB -0.519 62.612 63.200 -0.114 0.000 0.844 231 S HN 0.200 nan 8.310 nan 0.000 0.459 232 L N 0.786 121.979 121.223 -0.051 0.000 2.083 232 L HA 0.148 4.488 4.340 -0.000 0.000 0.209 232 L C 2.263 179.116 176.870 -0.028 0.000 1.083 232 L CA 1.485 56.298 54.840 -0.044 0.000 0.752 232 L CB -0.922 41.135 42.059 -0.004 0.000 0.899 232 L HN 0.415 nan 8.230 nan 0.000 0.433 233 L N -0.179 121.041 121.223 -0.005 0.000 1.994 233 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 233 L C 2.420 179.282 176.870 -0.013 0.000 1.071 233 L CA 1.878 56.718 54.840 0.000 0.000 0.745 233 L CB -0.803 41.261 42.059 0.008 0.000 0.892 233 L HN 0.396 nan 8.230 nan 0.000 0.431 234 E N -0.664 119.520 120.200 -0.026 0.000 2.110 234 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 234 E C 2.137 178.716 176.600 -0.035 0.000 0.988 234 E CA 1.100 57.484 56.400 -0.027 0.000 0.804 234 E CB -0.272 29.403 29.700 -0.041 0.000 0.745 234 E HN 0.653 nan 8.360 nan 0.000 0.458 235 A N 1.060 123.826 122.820 -0.090 0.000 1.902 235 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 235 A C 2.416 179.970 177.584 -0.049 0.000 1.181 235 A CA 1.686 53.645 52.037 -0.130 0.000 0.623 235 A CB -1.079 17.796 19.000 -0.210 0.000 0.818 235 A HN 0.371 nan 8.150 nan 0.000 0.443 236 G N -0.712 108.071 108.800 -0.028 0.000 2.418 236 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 236 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 236 G C 1.611 176.480 174.900 -0.051 0.000 1.158 236 G CA 1.324 46.437 45.100 0.023 0.000 0.771 236 G HN 0.611 nan 8.290 nan 0.000 0.545 237 Q N -0.516 119.257 119.800 -0.046 0.000 2.167 237 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 237 Q C 2.013 177.966 176.000 -0.078 0.000 0.970 237 Q CA 1.152 56.901 55.803 -0.090 0.000 0.855 237 Q CB -0.469 28.244 28.738 -0.043 0.000 0.911 237 Q HN 0.455 nan 8.270 nan 0.000 0.438 238 F N -0.081 119.774 119.950 -0.158 0.000 2.084 238 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 238 F C 1.650 177.331 175.800 -0.199 0.000 1.111 238 F CA 1.227 59.133 58.000 -0.156 0.000 1.224 238 F CB -0.121 38.798 39.000 -0.134 0.000 0.991 238 F HN 0.107 nan 8.300 nan 0.000 0.471 239 I N 0.892 121.497 120.570 0.058 0.000 2.208 239 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 239 I C 2.751 178.728 176.117 -0.232 0.000 1.097 239 I CA 1.569 62.847 61.300 -0.036 0.000 1.363 239 I CB -2.206 35.865 38.000 0.119 0.000 1.051 239 I HN 0.258 nan 8.210 nan 0.000 0.413 240 A N 0.364 122.878 122.820 -0.509 0.000 1.883 240 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 240 A C 2.454 179.781 177.584 -0.428 0.000 1.186 240 A CA 2.563 54.078 52.037 -0.870 0.000 0.624 240 A CB -1.166 17.125 19.000 -1.181 0.000 0.822 240 A HN 0.417 nan 8.150 nan 0.000 0.444 241 T N 0.509 114.858 114.554 -0.342 0.000 2.684 241 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 241 T C 1.822 176.370 174.700 -0.254 0.000 1.036 241 T CA 1.612 63.549 62.100 -0.271 0.000 1.148 241 T CB -0.434 68.269 68.868 -0.275 0.000 0.863 241 T HN 0.377 nan 8.240 nan 0.000 0.436 242 L N 0.573 121.605 121.223 -0.318 0.000 1.994 242 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 242 L C 2.808 179.592 176.870 -0.144 0.000 1.071 242 L CA 1.521 56.206 54.840 -0.257 0.000 0.745 242 L CB -0.594 41.251 42.059 -0.356 0.000 0.892 242 L HN 0.300 nan 8.230 nan 0.000 0.431 243 E N 0.120 120.245 120.200 -0.126 0.000 2.058 243 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 243 E C 1.936 178.513 176.600 -0.038 0.000 0.997 243 E CA 1.327 57.696 56.400 -0.053 0.000 0.801 243 E CB -0.220 29.498 29.700 0.029 0.000 0.746 243 E HN 0.465 nan 8.360 nan 0.000 0.450 244 N N 0.646 119.312 118.700 -0.055 0.000 2.309 244 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 244 N C 1.795 177.285 175.510 -0.033 0.000 1.018 244 N CA 0.823 53.854 53.050 -0.031 0.000 0.876 244 N CB -0.154 38.304 38.487 -0.047 0.000 0.972 244 N HN 0.023 nan 8.380 nan 0.000 0.434 245 R N 1.225 121.693 120.500 -0.053 0.000 2.093 245 R HA 0.115 4.455 4.340 -0.000 0.000 0.224 245 R C 1.772 178.064 176.300 -0.014 0.000 1.101 245 R CA 1.329 57.404 56.100 -0.040 0.000 0.979 245 R CB -0.134 30.129 30.300 -0.061 0.000 0.877 245 R HN 0.268 nan 8.270 nan 0.000 0.441 246 Q N -1.366 118.429 119.800 -0.009 0.000 2.339 246 Q HA 0.213 4.553 4.340 -0.000 0.000 0.205 246 Q C 0.673 176.698 176.000 0.042 0.000 0.925 246 Q CA 0.646 56.463 55.803 0.023 0.000 0.898 246 Q CB 0.583 29.344 28.738 0.039 0.000 1.013 246 Q HN 0.558 nan 8.270 nan 0.000 0.504 247 G N 1.133 109.952 108.800 0.031 0.000 2.160 247 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 247 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 247 G C -0.183 174.781 174.900 0.107 0.000 1.008 247 G CA 0.240 45.375 45.100 0.058 0.000 0.724 247 G HN 0.192 nan 8.290 nan 0.000 0.514 248 L N -0.946 120.310 121.223 0.055 0.000 2.341 248 L HA 0.653 4.993 4.340 -0.000 0.000 0.267 248 L C 0.279 177.056 176.870 -0.154 0.000 1.009 248 L CA -1.150 53.744 54.840 0.091 0.000 0.819 248 L CB 1.951 44.108 42.059 0.163 0.000 1.323 248 L HN -0.038 nan 8.230 nan 0.000 0.425 249 K N 1.014 121.206 120.400 -0.346 0.000 2.164 249 K HA 0.569 4.889 4.320 -0.000 0.000 0.258 249 K C -1.147 175.451 176.600 -0.003 0.000 0.951 249 K CA -0.817 55.297 56.287 -0.288 0.000 0.844 249 K CB 2.564 34.698 32.500 -0.610 0.000 1.099 249 K HN 0.199 nan 8.250 nan 0.000 0.435 250 V N 1.852 121.812 119.914 0.076 0.000 2.498 250 V HA 0.236 4.355 4.120 -0.000 0.000 0.279 250 V C 0.574 176.736 176.094 0.113 0.000 1.048 250 V CA -0.119 62.300 62.300 0.197 0.000 0.967 250 V CB 0.692 32.660 31.823 0.241 0.000 0.988 250 V HN 1.043 nan 8.190 nan 0.000 0.473 251 A N 3.092 125.985 122.820 0.122 0.000 2.846 251 A HA -0.210 4.110 4.320 -0.000 0.000 0.287 251 A C 0.519 178.087 177.584 -0.026 0.000 1.469 251 A CA 0.571 52.608 52.037 -0.001 0.000 0.757 251 A CB -1.901 16.954 19.000 -0.241 0.000 1.033 251 A HN 1.445 nan 8.150 nan 0.000 0.516 252 C N 0.682 119.992 119.300 0.017 0.000 2.322 252 C HA 0.592 5.052 4.460 -0.000 0.000 0.343 252 C C -0.105 174.775 174.990 -0.183 0.000 1.190 252 C CA -1.302 57.723 59.018 0.011 0.000 1.704 252 C CB -0.270 27.474 27.740 0.007 0.000 2.293 252 C HN 0.524 nan 8.230 nan 0.000 0.523 253 P HA -0.107 nan 4.420 nan 0.000 0.218 253 P C 1.065 177.975 177.300 -0.650 0.000 1.148 253 P CA 1.503 64.192 63.100 -0.686 0.000 0.822 253 P CB 0.216 31.117 31.700 -1.332 0.000 0.784 254 E N -0.323 119.484 120.200 -0.654 0.000 2.106 254 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 254 E C 2.053 178.550 176.600 -0.171 0.000 0.984 254 E CA 0.997 57.156 56.400 -0.402 0.000 0.806 254 E CB -0.615 28.944 29.700 -0.235 0.000 0.750 254 E HN 0.432 nan 8.360 nan 0.000 0.458 255 E N 0.795 120.910 120.200 -0.142 0.000 2.028 255 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 255 E C 2.007 178.580 176.600 -0.046 0.000 0.988 255 E CA 1.048 57.414 56.400 -0.056 0.000 0.799 255 E CB -0.109 29.586 29.700 -0.008 0.000 0.755 255 E HN 0.229 nan 8.360 nan 0.000 0.447 256 I N 1.224 121.731 120.570 -0.105 0.000 2.226 256 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 256 I C 2.657 178.634 176.117 -0.232 0.000 1.100 256 I CA 1.011 62.216 61.300 -0.157 0.000 1.374 256 I CB -0.419 37.501 38.000 -0.134 0.000 1.057 256 I HN 0.236 nan 8.210 nan 0.000 0.413 257 A N 0.389 123.130 122.820 -0.132 0.000 1.883 257 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 257 A C 2.317 179.879 177.584 -0.036 0.000 1.186 257 A CA 1.957 53.979 52.037 -0.025 0.000 0.624 257 A CB -1.153 17.944 19.000 0.162 0.000 0.822 257 A HN 0.539 nan 8.150 nan 0.000 0.444 258 Y N 0.784 121.011 120.300 -0.121 0.000 2.181 258 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 258 Y C 2.478 178.281 175.900 -0.162 0.000 1.146 258 Y CA 1.977 60.013 58.100 -0.106 0.000 1.164 258 Y CB -0.281 38.118 38.460 -0.102 0.000 0.982 258 Y HN 0.264 nan 8.280 nan 0.000 0.515 259 R N -0.350 119.998 120.500 -0.253 0.000 2.120 259 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 259 R C 1.774 177.822 176.300 -0.421 0.000 1.123 259 R CA 1.302 57.188 56.100 -0.356 0.000 0.975 259 R CB -0.299 29.857 30.300 -0.241 0.000 0.866 259 R HN 0.446 nan 8.270 nan 0.000 0.446 260 Q N 0.596 120.069 119.800 -0.544 0.000 2.403 260 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 260 Q C 0.122 175.785 176.000 -0.561 0.000 0.932 260 Q CA 0.277 55.632 55.803 -0.748 0.000 0.945 260 Q CB 0.407 28.150 28.738 -1.657 0.000 1.045 260 Q HN 0.290 nan 8.270 nan 0.000 0.511 261 K N -1.474 118.712 120.400 -0.356 0.000 3.339 261 K HA -0.162 4.158 4.320 -0.000 0.000 0.299 261 K C 0.096 176.764 176.600 0.114 0.000 1.270 261 K CA 0.590 56.796 56.287 -0.136 0.000 0.875 261 K CB -1.469 30.971 32.500 -0.101 0.000 1.298 261 K HN 0.221 nan 8.250 nan 0.000 0.485 262 W N 0.879 122.180 121.300 0.001 0.000 2.770 262 W HA 0.256 4.916 4.660 -0.000 0.000 0.256 262 W C 1.240 177.799 176.519 0.067 0.000 1.291 262 W CA 0.421 57.788 57.345 0.035 0.000 1.396 262 W CB -0.128 29.361 29.460 0.047 0.000 1.114 262 W HN 0.255 nan 8.180 nan 0.000 0.637 263 I N -0.894 119.844 120.570 0.281 0.000 2.865 263 I HA 0.458 4.628 4.170 -0.000 0.000 0.302 263 I C -0.474 175.772 176.117 0.215 0.000 1.140 263 I CA -1.214 60.224 61.300 0.231 0.000 1.021 263 I CB 2.105 40.252 38.000 0.245 0.000 1.233 263 I HN -0.294 nan 8.210 nan 0.000 0.427 264 D N 3.801 124.315 120.400 0.189 0.000 2.437 264 D HA 0.517 5.156 4.640 -0.000 0.000 0.259 264 D C 1.127 177.578 176.300 0.252 0.000 1.118 264 D CA -0.277 53.840 54.000 0.197 0.000 1.017 264 D CB 1.310 42.181 40.800 0.119 0.000 1.120 264 D HN 0.711 nan 8.370 nan 0.000 0.541 265 A N 0.363 123.346 122.820 0.271 0.000 1.903 265 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 265 A C 2.179 179.778 177.584 0.025 0.000 1.191 265 A CA 3.055 55.172 52.037 0.134 0.000 0.638 265 A CB -1.524 17.556 19.000 0.133 0.000 0.823 265 A HN 0.746 nan 8.150 nan 0.000 0.451 266 A N -1.096 121.753 122.820 0.048 0.000 1.940 266 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 266 A C 2.123 179.727 177.584 0.033 0.000 1.176 266 A CA 1.808 53.863 52.037 0.030 0.000 0.631 266 A CB -0.592 18.431 19.000 0.038 0.000 0.814 266 A HN 0.685 nan 8.150 nan 0.000 0.446 267 Q N -1.246 118.589 119.800 0.060 0.000 2.061 267 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 267 Q C 2.115 178.150 176.000 0.058 0.000 0.984 267 Q CA 1.543 57.393 55.803 0.078 0.000 0.846 267 Q CB -0.331 28.478 28.738 0.118 0.000 0.902 267 Q HN 0.574 nan 8.270 nan 0.000 0.421 268 L N 1.142 122.368 121.223 0.005 0.000 2.017 268 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 268 L C 2.195 179.023 176.870 -0.071 0.000 1.073 268 L CA 2.059 56.853 54.840 -0.078 0.000 0.745 268 L CB -0.575 41.291 42.059 -0.322 0.000 0.894 268 L HN 0.222 nan 8.230 nan 0.000 0.432 269 E N -0.561 119.593 120.200 -0.076 0.000 2.130 269 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 269 E C 2.108 178.705 176.600 -0.005 0.000 0.998 269 E CA 1.616 57.985 56.400 -0.051 0.000 0.806 269 E CB -0.038 29.638 29.700 -0.040 0.000 0.738 269 E HN 0.510 nan 8.360 nan 0.000 0.459 270 K N 0.045 120.455 120.400 0.017 0.000 2.057 270 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 270 K C 2.270 178.908 176.600 0.064 0.000 1.049 270 K CA 1.309 57.620 56.287 0.040 0.000 0.931 270 K CB -0.137 32.392 32.500 0.049 0.000 0.714 270 K HN 0.228 nan 8.250 nan 0.000 0.440 271 L N 0.501 121.775 121.223 0.084 0.000 2.083 271 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 271 L C 2.582 179.524 176.870 0.121 0.000 1.083 271 L CA 1.047 55.970 54.840 0.138 0.000 0.752 271 L CB -0.568 41.602 42.059 0.184 0.000 0.899 271 L HN 0.197 nan 8.230 nan 0.000 0.433 272 A N 0.057 122.916 122.820 0.065 0.000 1.930 272 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 272 A C 2.569 180.191 177.584 0.064 0.000 1.175 272 A CA 1.509 53.580 52.037 0.056 0.000 0.627 272 A CB -0.622 18.373 19.000 -0.007 0.000 0.815 272 A HN 0.386 nan 8.150 nan 0.000 0.443 273 A N 0.846 123.695 122.820 0.049 0.000 1.869 273 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 273 A C 0.405 178.020 177.584 0.052 0.000 1.203 273 A CA 1.979 54.041 52.037 0.042 0.000 0.638 273 A CB -1.887 17.134 19.000 0.034 0.000 0.831 273 A HN 0.510 nan 8.150 nan 0.000 0.450 274 P HA -0.037 nan 4.420 nan 0.000 0.231 274 P C 0.744 178.088 177.300 0.072 0.000 1.158 274 P CA 0.850 63.987 63.100 0.061 0.000 0.763 274 P CB -0.068 31.671 31.700 0.066 0.000 0.805 275 L N -1.652 119.628 121.223 0.095 0.000 2.766 275 L HA 0.313 4.653 4.340 -0.000 0.000 0.242 275 L C 2.198 179.131 176.870 0.105 0.000 1.136 275 L CA 0.072 54.984 54.840 0.119 0.000 0.933 275 L CB -0.235 41.945 42.059 0.201 0.000 1.241 275 L HN -0.162 nan 8.230 nan 0.000 0.522 276 A N 0.011 122.875 122.820 0.074 0.000 2.119 276 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 276 A C 1.986 179.600 177.584 0.050 0.000 1.153 276 A CA 1.008 53.079 52.037 0.058 0.000 0.692 276 A CB -0.097 18.926 19.000 0.038 0.000 0.799 276 A HN 0.128 nan 8.150 nan 0.000 0.458 277 K N 0.524 120.951 120.400 0.045 0.000 2.525 277 K HA -0.010 4.310 4.320 -0.000 0.000 0.192 277 K C -0.071 176.552 176.600 0.039 0.000 1.029 277 K CA 0.607 56.915 56.287 0.035 0.000 1.029 277 K CB -0.478 32.037 32.500 0.026 0.000 0.814 277 K HN 0.895 nan 8.250 nan 0.000 0.503 278 N N -2.727 116.007 118.700 0.057 0.000 2.577 278 N HA 0.272 5.012 4.740 -0.000 0.000 0.285 278 N C 1.063 176.626 175.510 0.089 0.000 1.309 278 N CA -0.525 52.562 53.050 0.061 0.000 0.798 278 N CB 0.410 38.928 38.487 0.052 0.000 1.463 278 N HN -0.199 nan 8.380 nan 0.000 0.518 279 G N -1.160 107.692 108.800 0.086 0.000 2.422 279 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 279 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 279 G C 0.842 175.833 174.900 0.152 0.000 1.140 279 G CA 0.543 45.700 45.100 0.095 0.000 0.775 279 G HN 0.617 nan 8.290 nan 0.000 0.545 280 Y N 1.588 121.911 120.300 0.038 0.000 2.184 280 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 280 Y C 2.806 178.780 175.900 0.122 0.000 1.129 280 Y CA 1.517 59.660 58.100 0.072 0.000 1.144 280 Y CB -0.297 38.186 38.460 0.037 0.000 0.995 280 Y HN 0.144 nan 8.280 nan 0.000 0.513 281 G N -0.432 108.542 108.800 0.290 0.000 2.440 281 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.218 281 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.218 281 G C 1.400 176.350 174.900 0.082 0.000 1.154 281 G CA 1.054 46.257 45.100 0.171 0.000 0.767 281 G HN 0.464 nan 8.290 nan 0.000 0.552 282 Q N -1.074 118.778 119.800 0.087 0.000 2.135 282 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 282 Q C 2.200 178.225 176.000 0.043 0.000 0.981 282 Q CA 1.530 57.365 55.803 0.054 0.000 0.856 282 Q CB -0.320 28.454 28.738 0.061 0.000 0.902 282 Q HN 0.674 nan 8.270 nan 0.000 0.425 283 Y N 0.977 121.231 120.300 -0.078 0.000 2.163 283 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 283 Y C 1.705 177.509 175.900 -0.159 0.000 1.136 283 Y CA 1.306 59.331 58.100 -0.126 0.000 1.147 283 Y CB -0.207 38.143 38.460 -0.183 0.000 0.987 283 Y HN 0.001 nan 8.280 nan 0.000 0.509 284 L N 0.319 121.422 121.223 -0.201 0.000 2.043 284 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 284 L C 2.483 179.188 176.870 -0.276 0.000 1.075 284 L CA 1.965 56.633 54.840 -0.287 0.000 0.752 284 L CB -0.705 41.269 42.059 -0.141 0.000 0.891 284 L HN 0.213 nan 8.230 nan 0.000 0.432 285 K N -0.107 120.192 120.400 -0.168 0.000 2.063 285 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 285 K C 2.253 178.749 176.600 -0.173 0.000 1.048 285 K CA 1.453 57.655 56.287 -0.142 0.000 0.928 285 K CB -0.235 32.222 32.500 -0.072 0.000 0.713 285 K HN 0.205 nan 8.250 nan 0.000 0.442 286 R N 1.353 121.742 120.500 -0.185 0.000 2.120 286 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 286 R C 2.149 178.308 176.300 -0.235 0.000 1.123 286 R CA 0.874 56.869 56.100 -0.175 0.000 0.975 286 R CB -0.157 30.060 30.300 -0.139 0.000 0.866 286 R HN 0.137 nan 8.270 nan 0.000 0.446 287 L N 0.563 121.568 121.223 -0.364 0.000 2.265 287 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 287 L C 2.086 178.812 176.870 -0.240 0.000 1.117 287 L CA 0.824 55.460 54.840 -0.340 0.000 0.782 287 L CB -0.293 41.498 42.059 -0.446 0.000 0.914 287 L HN 0.307 nan 8.230 nan 0.000 0.441 288 L N -0.471 120.595 121.223 -0.263 0.000 2.201 288 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 288 L C 1.968 178.787 176.870 -0.085 0.000 1.105 288 L CA 1.573 56.293 54.840 -0.199 0.000 0.775 288 L CB -0.460 41.483 42.059 -0.193 0.000 0.913 288 L HN 0.414 nan 8.230 nan 0.000 0.440 289 T N -4.924 109.577 114.554 -0.089 0.000 3.145 289 T HA 0.178 4.528 4.350 -0.000 0.000 0.281 289 T C 0.165 174.830 174.700 -0.060 0.000 1.003 289 T CA -0.426 61.640 62.100 -0.056 0.000 0.901 289 T CB 0.275 69.114 68.868 -0.049 0.000 1.112 289 T HN 0.157 nan 8.240 nan 0.000 0.535 290 E N 1.292 121.444 120.200 -0.081 0.000 2.210 290 E HA 0.404 4.753 4.350 -0.000 0.000 0.266 290 E C -1.160 175.369 176.600 -0.119 0.000 0.883 290 E CA -0.552 55.793 56.400 -0.091 0.000 0.761 290 E CB 1.603 31.244 29.700 -0.098 0.000 1.156 290 E HN 0.061 nan 8.360 nan 0.000 0.412 291 T N 3.118 117.574 114.554 -0.162 0.000 2.761 291 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 291 T C -0.498 173.944 174.700 -0.431 0.000 0.934 291 T CA -0.326 61.602 62.100 -0.286 0.000 1.091 291 T CB 0.652 69.315 68.868 -0.343 0.000 0.896 291 T HN 0.198 nan 8.240 nan 0.000 0.515 292 V N 5.579 125.277 119.914 -0.360 0.000 2.357 292 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 292 V C -0.402 175.516 176.094 -0.293 0.000 1.018 292 V CA -1.024 61.105 62.300 -0.286 0.000 0.841 292 V CB 0.246 32.006 31.823 -0.105 0.000 0.991 292 V HN 0.806 nan 8.190 nan 0.000 0.437 293 Y N 0.000 120.317 120.300 0.028 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.118 58.100 0.029 0.000 1.940 293 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758