REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fxo_1_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 2.318 122.728 120.400 0.016 0.000 2.550 2 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 2 K C -0.376 176.240 176.600 0.027 0.000 0.987 2 K CA 0.668 56.963 56.287 0.013 0.000 1.048 2 K CB 0.950 33.440 32.500 -0.016 0.000 0.879 2 K HN 0.678 nan 8.250 nan 0.000 0.491 3 R N 3.176 123.704 120.500 0.046 0.000 2.621 3 R HA 0.259 4.599 4.340 -0.000 0.000 0.292 3 R C -0.917 175.416 176.300 0.056 0.000 0.969 3 R CA -0.843 55.301 56.100 0.073 0.000 0.887 3 R CB 1.106 31.487 30.300 0.136 0.000 1.180 3 R HN 0.568 nan 8.270 nan 0.000 0.450 4 K N 1.794 122.221 120.400 0.044 0.000 2.143 4 K HA 0.351 4.671 4.320 -0.000 0.000 0.272 4 K C -0.103 176.615 176.600 0.196 0.000 1.001 4 K CA -0.607 55.717 56.287 0.061 0.000 0.915 4 K CB 1.982 34.375 32.500 -0.179 0.000 1.047 4 K HN 0.773 nan 8.250 nan 0.000 0.458 5 G N 2.060 111.012 108.800 0.254 0.000 2.417 5 G HA2 0.670 4.630 3.960 -0.000 0.000 0.334 5 G HA3 0.670 4.630 3.960 -0.000 0.000 0.334 5 G C -0.592 174.377 174.900 0.115 0.000 1.150 5 G CA -0.700 44.493 45.100 0.156 0.000 0.923 5 G HN 0.473 nan 8.290 nan 0.000 0.485 6 I N 1.111 121.686 120.570 0.009 0.000 2.533 6 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 6 I C -0.665 175.395 176.117 -0.095 0.000 1.056 6 I CA -0.648 60.576 61.300 -0.125 0.000 1.057 6 I CB 2.422 40.309 38.000 -0.189 0.000 1.240 6 I HN 0.198 nan 8.210 nan 0.000 0.423 7 I N 6.492 126.981 120.570 -0.135 0.000 2.330 7 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 7 I C -0.644 175.398 176.117 -0.125 0.000 1.001 7 I CA -0.716 60.532 61.300 -0.086 0.000 1.193 7 I CB 1.641 39.592 38.000 -0.082 0.000 1.345 7 I HN 0.315 nan 8.210 nan 0.000 0.461 8 L N 7.481 128.666 121.223 -0.063 0.000 2.268 8 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 8 L C 0.429 177.277 176.870 -0.036 0.000 1.064 8 L CA 0.189 54.990 54.840 -0.065 0.000 0.824 8 L CB 0.817 42.860 42.059 -0.027 0.000 1.202 8 L HN 0.695 nan 8.230 nan 0.000 0.433 9 A N 4.106 126.867 122.820 -0.097 0.000 2.956 9 A HA 0.733 5.053 4.320 -0.000 0.000 0.294 9 A C 0.468 178.060 177.584 0.013 0.000 0.993 9 A CA 0.148 52.139 52.037 -0.076 0.000 1.032 9 A CB -0.319 18.496 19.000 -0.308 0.000 1.129 9 A HN 0.774 nan 8.150 nan 0.000 0.505 10 G N -0.422 108.400 108.800 0.036 0.000 3.194 10 G HA2 0.752 4.712 3.960 -0.000 0.000 0.160 10 G HA3 0.752 4.712 3.960 -0.000 0.000 0.160 10 G C 0.521 175.463 174.900 0.071 0.000 1.267 10 G CA -0.302 44.837 45.100 0.066 0.000 0.962 10 G HN 1.820 nan 8.290 nan 0.000 0.612 11 G N -1.610 107.220 108.800 0.050 0.000 2.629 11 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 11 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 11 G C -0.008 174.906 174.900 0.023 0.000 1.232 11 G CA 0.355 45.476 45.100 0.036 0.000 0.803 11 G HN 1.726 nan 8.290 nan 0.000 0.638 12 S N -0.072 115.625 115.700 -0.004 0.000 2.510 12 S HA 0.519 4.988 4.470 -0.000 0.000 0.279 12 S C 1.645 176.201 174.600 -0.074 0.000 1.284 12 S CA 0.989 59.166 58.200 -0.039 0.000 1.059 12 S CB 0.884 64.052 63.200 -0.052 0.000 0.901 12 S HN 2.141 nan 8.310 nan 0.000 0.491 13 G N 3.331 112.063 108.800 -0.114 0.000 2.939 13 G HA2 0.020 3.980 3.960 -0.000 0.000 0.210 13 G HA3 0.020 3.980 3.960 -0.000 0.000 0.210 13 G C 1.147 175.707 174.900 -0.567 0.000 1.160 13 G CA 0.387 45.389 45.100 -0.163 0.000 0.770 13 G HN 0.751 nan 8.290 nan 0.000 0.543 14 T N 0.804 114.981 114.554 -0.628 0.000 2.680 14 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 14 T C 2.308 176.789 174.700 -0.365 0.000 1.033 14 T CA 1.653 63.353 62.100 -0.667 0.000 1.152 14 T CB -0.151 68.554 68.868 -0.272 0.000 0.859 14 T HN 0.455 nan 8.240 nan 0.000 0.452 15 R N 0.715 121.083 120.500 -0.220 0.000 2.096 15 R HA -0.036 4.304 4.340 -0.000 0.000 0.240 15 R C 2.017 178.262 176.300 -0.091 0.000 1.139 15 R CA 1.446 57.467 56.100 -0.131 0.000 0.952 15 R CB -0.401 29.821 30.300 -0.130 0.000 0.854 15 R HN 0.381 nan 8.270 nan 0.000 0.436 16 L N 0.631 121.814 121.223 -0.067 0.000 2.591 16 L HA 0.104 4.443 4.340 -0.000 0.000 0.228 16 L C 0.277 177.324 176.870 0.295 0.000 1.133 16 L CA -0.272 54.596 54.840 0.047 0.000 0.880 16 L CB -0.268 41.815 42.059 0.039 0.000 1.033 16 L HN 0.307 nan 8.230 nan 0.000 0.450 17 H N 1.365 120.479 119.070 0.072 0.000 2.815 17 H HA 0.039 4.595 4.556 -0.000 0.000 0.350 17 H C -1.212 174.169 175.328 0.089 0.000 1.080 17 H CA -1.472 54.616 56.048 0.067 0.000 1.433 17 H CB 0.969 30.753 29.762 0.037 0.000 1.432 17 H HN -0.001 nan 8.280 nan 0.000 0.592 18 P HA 0.063 nan 4.420 nan 0.000 0.255 18 P C 1.038 178.346 177.300 0.012 0.000 1.248 18 P CA 0.344 63.452 63.100 0.013 0.000 0.807 18 P CB 0.240 31.929 31.700 -0.018 0.000 1.150 19 A N 1.292 124.163 122.820 0.084 0.000 1.908 19 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 19 A C 1.963 179.588 177.584 0.068 0.000 1.181 19 A CA 2.405 54.477 52.037 0.059 0.000 0.627 19 A CB -1.712 17.348 19.000 0.099 0.000 0.818 19 A HN 0.378 nan 8.150 nan 0.000 0.445 20 T N -2.480 112.157 114.554 0.137 0.000 3.206 20 T HA 0.435 4.785 4.350 -0.000 0.000 0.253 20 T C 1.264 175.980 174.700 0.027 0.000 1.042 20 T CA 0.024 62.202 62.100 0.129 0.000 0.931 20 T CB -0.099 68.901 68.868 0.220 0.000 1.029 20 T HN 0.269 nan 8.240 nan 0.000 0.564 21 L N 0.142 121.270 121.223 -0.157 0.000 2.109 21 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 21 L C 2.980 179.770 176.870 -0.133 0.000 1.086 21 L CA 1.303 55.951 54.840 -0.319 0.000 0.760 21 L CB -0.456 41.410 42.059 -0.322 0.000 0.910 21 L HN 0.468 nan 8.230 nan 0.000 0.437 22 A N -0.313 122.459 122.820 -0.080 0.000 1.861 22 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 22 A C 1.002 178.561 177.584 -0.041 0.000 1.199 22 A CA 0.710 52.713 52.037 -0.056 0.000 0.613 22 A CB -0.023 18.948 19.000 -0.049 0.000 0.846 22 A HN 0.219 nan 8.150 nan 0.000 0.446 23 I N -0.680 119.875 120.570 -0.025 0.000 2.569 23 I HA 0.278 4.448 4.170 -0.000 0.000 0.296 23 I C 0.352 176.478 176.117 0.016 0.000 1.028 23 I CA -0.578 60.708 61.300 -0.024 0.000 1.082 23 I CB 2.170 40.151 38.000 -0.032 0.000 1.264 23 I HN 0.152 nan 8.210 nan 0.000 0.429 24 S N 4.758 120.464 115.700 0.011 0.000 2.560 24 S HA 0.018 4.488 4.470 -0.000 0.000 0.284 24 S C 1.322 175.971 174.600 0.082 0.000 1.327 24 S CA -0.047 58.193 58.200 0.066 0.000 1.055 24 S CB 0.604 63.847 63.200 0.071 0.000 0.868 24 S HN 0.784 nan 8.310 nan 0.000 0.506 25 K N 2.704 123.170 120.400 0.110 0.000 2.089 25 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 25 K C 1.610 178.288 176.600 0.130 0.000 1.048 25 K CA 2.192 58.542 56.287 0.104 0.000 0.926 25 K CB -0.230 32.324 32.500 0.090 0.000 0.714 25 K HN 0.779 nan 8.250 nan 0.000 0.448 26 Q N 0.068 119.993 119.800 0.209 0.000 2.482 26 Q HA 0.063 4.403 4.340 -0.000 0.000 0.209 26 Q C 1.252 177.422 176.000 0.284 0.000 0.961 26 Q CA 0.467 56.445 55.803 0.292 0.000 0.945 26 Q CB 0.302 29.276 28.738 0.394 0.000 1.012 26 Q HN 0.336 nan 8.270 nan 0.000 0.515 27 L N -0.526 120.762 121.223 0.108 0.000 2.616 27 L HA 0.213 4.553 4.340 -0.000 0.000 0.229 27 L C 0.067 176.941 176.870 0.008 0.000 1.110 27 L CA -0.213 54.626 54.840 -0.001 0.000 0.884 27 L CB 0.242 42.189 42.059 -0.187 0.000 1.115 27 L HN 0.168 nan 8.230 nan 0.000 0.481 28 L N 1.720 122.966 121.223 0.039 0.000 2.461 28 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 28 L C -2.029 174.862 176.870 0.035 0.000 1.197 28 L CA -1.728 53.129 54.840 0.028 0.000 0.836 28 L CB -0.012 42.073 42.059 0.044 0.000 1.105 28 L HN -0.192 nan 8.230 nan 0.000 0.477 29 P HA 0.094 nan 4.420 nan 0.000 0.279 29 P C -0.761 176.579 177.300 0.067 0.000 1.239 29 P CA -0.243 62.875 63.100 0.029 0.000 0.789 29 P CB 1.037 32.731 31.700 -0.010 0.000 0.933 30 V N 5.882 125.874 119.914 0.129 0.000 2.288 30 V HA 0.110 4.230 4.120 -0.000 0.000 0.266 30 V C 0.750 176.983 176.094 0.232 0.000 1.048 30 V CA 0.148 62.503 62.300 0.091 0.000 0.842 30 V CB -0.942 30.787 31.823 -0.157 0.000 1.064 30 V HN 0.690 nan 8.190 nan 0.000 0.472 31 Y N 4.580 124.904 120.300 0.040 0.000 2.749 31 Y HA -0.430 4.120 4.550 -0.000 0.000 0.477 31 Y C 1.341 177.268 175.900 0.045 0.000 1.115 31 Y CA 2.576 60.701 58.100 0.043 0.000 2.869 31 Y CB -0.967 37.524 38.460 0.053 0.000 1.077 31 Y HN 0.727 nan 8.280 nan 0.000 0.595 32 D N 0.762 121.075 120.400 -0.145 0.000 2.520 32 D HA 0.215 4.854 4.640 -0.000 0.000 0.223 32 D C 0.018 176.229 176.300 -0.148 0.000 1.186 32 D CA 0.577 54.390 54.000 -0.312 0.000 0.821 32 D CB 0.241 40.766 40.800 -0.459 0.000 1.072 32 D HN 0.713 nan 8.370 nan 0.000 0.518 33 K N -0.538 119.827 120.400 -0.059 0.000 2.556 33 K HA 0.574 4.894 4.320 -0.000 0.000 0.274 33 K C -3.452 173.052 176.600 -0.161 0.000 0.966 33 K CA -1.872 54.275 56.287 -0.233 0.000 0.865 33 K CB 1.941 34.305 32.500 -0.226 0.000 1.444 33 K HN -0.362 nan 8.250 nan 0.000 0.433 34 P HA -0.019 nan 4.420 nan 0.000 0.266 34 P C 0.554 177.933 177.300 0.132 0.000 1.195 34 P CA -0.345 62.661 63.100 -0.157 0.000 0.768 34 P CB 0.441 31.993 31.700 -0.246 0.000 0.838 35 M N 4.768 124.506 119.600 0.229 0.000 2.089 35 M HA -0.192 4.288 4.480 -0.000 0.000 0.257 35 M C 1.607 178.181 176.300 0.458 0.000 1.071 35 M CA 1.919 57.426 55.300 0.345 0.000 1.096 35 M CB -1.246 31.475 32.600 0.202 0.000 1.330 35 M HN 0.370 nan 8.290 nan 0.000 0.403 36 I N -0.539 120.275 120.570 0.407 0.000 2.530 36 I HA -0.309 3.861 4.170 -0.000 0.000 0.257 36 I C 1.338 177.747 176.117 0.486 0.000 1.179 36 I CA 1.032 62.592 61.300 0.432 0.000 1.440 36 I CB -0.239 38.049 38.000 0.479 0.000 1.087 36 I HN 0.318 nan 8.210 nan 0.000 0.440 37 Y N 0.128 120.566 120.300 0.230 0.000 2.256 37 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 37 Y C 2.114 178.031 175.900 0.028 0.000 1.155 37 Y CA 1.202 59.348 58.100 0.077 0.000 1.203 37 Y CB -1.182 37.220 38.460 -0.096 0.000 0.980 37 Y HN 0.270 nan 8.280 nan 0.000 0.530 38 Y N -0.013 120.490 120.300 0.337 0.000 2.114 38 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 38 Y C 0.023 176.084 175.900 0.268 0.000 1.119 38 Y CA 1.327 59.592 58.100 0.275 0.000 1.108 38 Y CB -2.025 36.570 38.460 0.225 0.000 0.995 38 Y HN 0.027 nan 8.280 nan 0.000 0.491 39 P HA -0.153 nan 4.420 nan 0.000 0.220 39 P C 1.789 179.232 177.300 0.238 0.000 1.148 39 P CA 1.185 64.478 63.100 0.321 0.000 0.803 39 P CB 0.011 31.874 31.700 0.272 0.000 0.782 40 L N 0.503 121.859 121.223 0.221 0.000 2.012 40 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 40 L C 2.380 179.342 176.870 0.154 0.000 1.073 40 L CA 2.090 57.031 54.840 0.168 0.000 0.748 40 L CB -1.522 40.639 42.059 0.170 0.000 0.891 40 L HN -0.152 nan 8.230 nan 0.000 0.431 41 S N -1.115 114.674 115.700 0.149 0.000 2.399 41 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 41 S C 1.783 176.489 174.600 0.177 0.000 1.022 41 S CA 1.546 59.823 58.200 0.128 0.000 0.983 41 S CB -0.496 62.769 63.200 0.107 0.000 0.803 41 S HN 0.623 nan 8.310 nan 0.000 0.480 42 T N 2.851 117.547 114.554 0.236 0.000 2.708 42 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 42 T C 1.729 176.492 174.700 0.105 0.000 1.037 42 T CA 0.987 63.220 62.100 0.221 0.000 1.146 42 T CB -0.402 68.644 68.868 0.296 0.000 0.865 42 T HN 0.271 nan 8.240 nan 0.000 0.435 43 L N 0.201 121.495 121.223 0.119 0.000 2.046 43 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 43 L C 2.700 179.671 176.870 0.168 0.000 1.077 43 L CA 1.376 56.281 54.840 0.109 0.000 0.747 43 L CB -0.570 41.548 42.059 0.098 0.000 0.896 43 L HN 0.334 nan 8.230 nan 0.000 0.432 44 M N -0.492 119.231 119.600 0.204 0.000 2.108 44 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 44 M C 2.240 178.640 176.300 0.167 0.000 1.066 44 M CA 1.805 57.292 55.300 0.312 0.000 1.107 44 M CB -0.433 32.330 32.600 0.272 0.000 1.356 44 M HN 0.210 nan 8.290 nan 0.000 0.406 45 L N -0.331 120.932 121.223 0.067 0.000 2.275 45 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 45 L C 2.470 179.331 176.870 -0.015 0.000 1.119 45 L CA 0.596 55.430 54.840 -0.010 0.000 0.790 45 L CB -0.651 41.404 42.059 -0.007 0.000 0.919 45 L HN 0.282 nan 8.230 nan 0.000 0.443 46 A N -0.482 122.358 122.820 0.033 0.000 2.238 46 A HA 0.305 4.625 4.320 -0.000 0.000 0.208 46 A C 1.725 179.394 177.584 0.142 0.000 1.177 46 A CA 0.696 52.772 52.037 0.064 0.000 0.804 46 A CB -0.397 18.703 19.000 0.166 0.000 0.823 46 A HN 0.491 nan 8.150 nan 0.000 0.482 47 G N -0.934 107.997 108.800 0.219 0.000 2.132 47 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 47 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 47 G C 0.003 175.124 174.900 0.368 0.000 0.989 47 G CA 0.201 45.516 45.100 0.357 0.000 0.676 47 G HN 0.465 nan 8.290 nan 0.000 0.522 48 I N 0.138 120.893 120.570 0.308 0.000 2.315 48 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 48 I C 1.455 177.599 176.117 0.045 0.000 1.006 48 I CA -0.716 60.675 61.300 0.151 0.000 1.265 48 I CB 1.280 39.363 38.000 0.138 0.000 1.387 48 I HN 0.069 nan 8.210 nan 0.000 0.475 49 R N 3.314 123.702 120.500 -0.185 0.000 2.307 49 R HA 0.141 4.481 4.340 -0.000 0.000 0.200 49 R C 0.262 176.472 176.300 -0.150 0.000 0.893 49 R CA 0.045 55.916 56.100 -0.383 0.000 1.042 49 R CB 0.537 30.392 30.300 -0.743 0.000 1.059 49 R HN 0.549 nan 8.270 nan 0.000 0.530 50 E N 1.749 121.922 120.200 -0.045 0.000 2.114 50 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 50 E C -1.146 175.587 176.600 0.221 0.000 0.896 50 E CA -0.294 56.142 56.400 0.061 0.000 0.750 50 E CB 0.791 30.506 29.700 0.026 0.000 1.121 50 E HN 0.047 nan 8.360 nan 0.000 0.413 51 I N 4.720 125.378 120.570 0.147 0.000 2.569 51 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 51 I C -1.148 174.769 176.117 -0.333 0.000 1.088 51 I CA -1.175 60.128 61.300 0.005 0.000 1.047 51 I CB 1.885 39.868 38.000 -0.030 0.000 1.237 51 I HN 0.484 nan 8.210 nan 0.000 0.421 52 L N 7.530 128.330 121.223 -0.705 0.000 2.272 52 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 52 L C -0.791 175.745 176.870 -0.556 0.000 1.032 52 L CA 0.027 54.328 54.840 -0.899 0.000 0.810 52 L CB 0.970 42.150 42.059 -1.464 0.000 1.205 52 L HN 0.401 nan 8.230 nan 0.000 0.422 53 I N 6.701 126.943 120.570 -0.546 0.000 2.307 53 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 53 I C -0.370 175.575 176.117 -0.286 0.000 1.021 53 I CA -0.226 60.829 61.300 -0.408 0.000 1.224 53 I CB 0.905 38.644 38.000 -0.436 0.000 1.376 53 I HN 0.505 nan 8.210 nan 0.000 0.470 54 I N 6.560 126.982 120.570 -0.247 0.000 2.336 54 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 54 I C 0.311 176.349 176.117 -0.132 0.000 0.991 54 I CA 0.106 61.311 61.300 -0.158 0.000 1.227 54 I CB 1.340 39.247 38.000 -0.154 0.000 1.366 54 I HN 0.640 nan 8.210 nan 0.000 0.466 55 S N 2.633 118.309 115.700 -0.039 0.000 2.720 55 S HA 0.566 5.036 4.470 -0.000 0.000 0.287 55 S C -0.210 174.439 174.600 0.082 0.000 1.168 55 S CA -0.801 57.421 58.200 0.037 0.000 0.832 55 S CB 1.515 64.800 63.200 0.141 0.000 1.166 55 S HN 0.628 nan 8.310 nan 0.000 0.493 56 T N -1.328 113.297 114.554 0.119 0.000 2.802 56 T HA 0.390 4.740 4.350 -0.000 0.000 0.305 56 T C -1.988 172.765 174.700 0.088 0.000 1.053 56 T CA -0.925 61.228 62.100 0.089 0.000 1.058 56 T CB -0.260 68.663 68.868 0.092 0.000 0.988 56 T HN 0.354 nan 8.240 nan 0.000 0.539 57 P HA -0.083 nan 4.420 nan 0.000 0.216 57 P C 1.757 179.087 177.300 0.050 0.000 1.150 57 P CA 1.184 64.314 63.100 0.050 0.000 0.837 57 P CB 0.034 31.755 31.700 0.035 0.000 0.786 58 Q N -0.870 118.960 119.800 0.051 0.000 2.083 58 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 58 Q C 1.414 177.438 176.000 0.040 0.000 0.969 58 Q CA 1.145 56.970 55.803 0.036 0.000 0.838 58 Q CB -0.396 28.362 28.738 0.034 0.000 0.900 58 Q HN 0.296 nan 8.270 nan 0.000 0.436 59 D N -0.369 120.082 120.400 0.086 0.000 2.289 59 D HA -0.039 4.601 4.640 -0.000 0.000 0.207 59 D C 1.648 178.067 176.300 0.198 0.000 0.966 59 D CA 0.683 54.745 54.000 0.102 0.000 0.868 59 D CB -0.005 40.926 40.800 0.219 0.000 0.943 59 D HN 0.115 nan 8.370 nan 0.000 0.514 60 T N 1.563 116.239 114.554 0.204 0.000 2.665 60 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 60 T C -0.860 173.879 174.700 0.065 0.000 1.035 60 T CA 1.342 63.565 62.100 0.205 0.000 1.151 60 T CB -1.003 67.940 68.868 0.126 0.000 0.862 60 T HN 0.199 nan 8.240 nan 0.000 0.438 61 P HA 0.011 nan 4.420 nan 0.000 0.220 61 P C 1.378 178.618 177.300 -0.099 0.000 1.148 61 P CA 0.957 64.008 63.100 -0.082 0.000 0.803 61 P CB -0.028 31.637 31.700 -0.059 0.000 0.782 62 R N -1.625 118.816 120.500 -0.098 0.000 2.073 62 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 62 R C 2.146 178.326 176.300 -0.199 0.000 1.120 62 R CA 1.164 57.155 56.100 -0.182 0.000 0.967 62 R CB -0.880 29.259 30.300 -0.268 0.000 0.862 62 R HN 0.229 nan 8.270 nan 0.000 0.436 63 F N 1.595 121.540 119.950 -0.009 0.000 2.146 63 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 63 F C 2.627 178.396 175.800 -0.051 0.000 1.096 63 F CA 1.266 59.303 58.000 0.062 0.000 1.275 63 F CB -0.201 38.920 39.000 0.201 0.000 1.008 63 F HN 0.009 nan 8.300 nan 0.000 0.480 64 Q N -0.142 119.538 119.800 -0.200 0.000 2.124 64 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 64 Q C 2.236 178.123 176.000 -0.189 0.000 0.977 64 Q CA 1.618 57.114 55.803 -0.512 0.000 0.850 64 Q CB -0.344 28.028 28.738 -0.610 0.000 0.901 64 Q HN 0.541 nan 8.270 nan 0.000 0.429 65 Q N 0.470 120.197 119.800 -0.121 0.000 2.079 65 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 65 Q C 2.108 178.086 176.000 -0.037 0.000 0.974 65 Q CA 0.845 56.601 55.803 -0.079 0.000 0.840 65 Q CB 0.025 28.716 28.738 -0.077 0.000 0.898 65 Q HN 0.307 nan 8.270 nan 0.000 0.430 66 L N 0.229 121.452 121.223 0.000 0.000 2.027 66 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 66 L C 1.818 178.733 176.870 0.076 0.000 1.074 66 L CA 1.755 56.633 54.840 0.063 0.000 0.745 66 L CB -0.180 41.952 42.059 0.121 0.000 0.898 66 L HN 0.285 nan 8.230 nan 0.000 0.433 67 L N -1.634 119.647 121.223 0.097 0.000 2.470 67 L HA 0.386 4.726 4.340 -0.000 0.000 0.219 67 L C 1.511 178.333 176.870 -0.080 0.000 1.071 67 L CA 0.238 55.089 54.840 0.018 0.000 0.850 67 L CB -0.607 41.586 42.059 0.224 0.000 1.040 67 L HN 0.473 nan 8.230 nan 0.000 0.475 68 G N 1.975 110.775 108.800 -0.001 0.000 2.574 68 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.282 68 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.282 68 G C 0.248 175.207 174.900 0.098 0.000 1.257 68 G CA 0.497 45.589 45.100 -0.013 0.000 0.956 68 G HN 0.504 nan 8.290 nan 0.000 0.560 69 D N 0.475 120.895 120.400 0.032 0.000 2.339 69 D HA 0.386 5.026 4.640 -0.000 0.000 0.217 69 D C 1.832 178.135 176.300 0.005 0.000 1.050 69 D CA 1.172 55.214 54.000 0.070 0.000 0.856 69 D CB -0.319 40.511 40.800 0.049 0.000 0.922 69 D HN 2.197 nan 8.370 nan 0.000 0.518 70 G N 0.446 109.203 108.800 -0.072 0.000 2.184 70 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 70 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 70 G C 1.302 176.174 174.900 -0.046 0.000 0.975 70 G CA 1.022 46.066 45.100 -0.095 0.000 0.642 70 G HN 0.663 nan 8.290 nan 0.000 0.536 71 S N 0.474 116.147 115.700 -0.046 0.000 2.399 71 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 71 S C 1.916 176.529 174.600 0.022 0.000 1.022 71 S CA 1.506 59.705 58.200 -0.002 0.000 0.983 71 S CB -0.288 62.910 63.200 -0.004 0.000 0.803 71 S HN 0.445 nan 8.310 nan 0.000 0.480 72 N N 0.488 119.153 118.700 -0.058 0.000 2.364 72 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 72 N C 0.195 175.862 175.510 0.261 0.000 1.022 72 N CA 0.946 53.999 53.050 0.005 0.000 0.883 72 N CB -0.323 38.079 38.487 -0.143 0.000 0.965 72 N HN 0.646 nan 8.380 nan 0.000 0.438 73 W N -0.303 121.047 121.300 0.085 0.000 2.991 73 W HA 0.456 5.116 4.660 -0.000 0.000 0.391 73 W C 1.114 177.729 176.519 0.160 0.000 1.054 73 W CA -0.294 57.122 57.345 0.118 0.000 1.856 73 W CB -0.744 28.775 29.460 0.098 0.000 1.132 73 W HN 0.053 nan 8.180 nan 0.000 0.601 74 G N 1.026 110.003 108.800 0.295 0.000 2.143 74 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 74 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 74 G C 0.030 174.950 174.900 0.033 0.000 0.991 74 G CA 0.293 45.505 45.100 0.187 0.000 0.689 74 G HN 0.188 nan 8.290 nan 0.000 0.522 75 L N -0.581 120.689 121.223 0.078 0.000 2.331 75 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 75 L C -0.217 176.640 176.870 -0.021 0.000 1.015 75 L CA -1.039 53.796 54.840 -0.008 0.000 0.807 75 L CB 1.426 43.546 42.059 0.100 0.000 1.293 75 L HN 0.076 nan 8.230 nan 0.000 0.451 76 D N 1.614 121.992 120.400 -0.036 0.000 2.438 76 D HA 0.397 5.037 4.640 -0.000 0.000 0.257 76 D C -1.124 175.170 176.300 -0.010 0.000 1.148 76 D CA -0.204 53.788 54.000 -0.013 0.000 0.902 76 D CB 0.541 41.334 40.800 -0.013 0.000 1.062 76 D HN 0.264 nan 8.370 nan 0.000 0.518 77 L N 2.726 123.928 121.223 -0.036 0.000 2.295 77 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 77 L C 0.433 177.177 176.870 -0.209 0.000 1.035 77 L CA -0.630 54.119 54.840 -0.152 0.000 0.806 77 L CB 1.600 43.577 42.059 -0.136 0.000 1.214 77 L HN 0.241 nan 8.230 nan 0.000 0.426 78 Q N 1.986 121.536 119.800 -0.416 0.000 2.458 78 Q HA 0.593 4.933 4.340 -0.000 0.000 0.282 78 Q C -1.806 173.751 176.000 -0.738 0.000 1.106 78 Q CA -0.826 54.766 55.803 -0.351 0.000 0.814 78 Q CB 3.020 31.663 28.738 -0.158 0.000 1.425 78 Q HN 0.349 nan 8.270 nan 0.000 0.437 79 Y N -0.526 119.713 120.300 -0.102 0.000 2.512 79 Y HA 0.799 5.348 4.550 -0.000 0.000 0.348 79 Y C -0.470 175.375 175.900 -0.091 0.000 0.990 79 Y CA -0.837 57.205 58.100 -0.097 0.000 1.033 79 Y CB 2.393 40.833 38.460 -0.034 0.000 1.259 79 Y HN 0.703 nan 8.280 nan 0.000 0.461 80 A N 1.116 123.952 122.820 0.027 0.000 2.587 80 A HA 0.819 5.138 4.320 -0.000 0.000 0.293 80 A C -1.869 175.724 177.584 0.014 0.000 1.087 80 A CA -0.773 51.268 52.037 0.007 0.000 0.692 80 A CB 1.153 20.120 19.000 -0.055 0.000 1.291 80 A HN 0.451 nan 8.150 nan 0.000 0.407 81 V N 1.284 121.209 119.914 0.018 0.000 2.481 81 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 81 V C 0.256 176.352 176.094 0.004 0.000 1.042 81 V CA -0.312 62.002 62.300 0.023 0.000 0.928 81 V CB 1.474 33.315 31.823 0.030 0.000 0.986 81 V HN 0.891 nan 8.190 nan 0.000 0.462 82 Q N 5.949 125.752 119.800 0.006 0.000 2.398 82 Q HA 0.313 4.653 4.340 -0.000 0.000 0.251 82 Q C -1.932 174.076 176.000 0.013 0.000 0.999 82 Q CA -1.718 54.085 55.803 0.001 0.000 0.874 82 Q CB 1.924 30.658 28.738 -0.006 0.000 1.215 82 Q HN 0.448 nan 8.270 nan 0.000 0.470 83 P HA -0.123 nan 4.420 nan 0.000 0.216 83 P C -0.255 177.055 177.300 0.017 0.000 1.150 83 P CA 0.951 64.061 63.100 0.016 0.000 0.843 83 P CB 0.330 32.037 31.700 0.012 0.000 0.787 84 S N -2.374 113.334 115.700 0.014 0.000 2.541 84 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 84 S C -2.885 171.721 174.600 0.012 0.000 1.133 84 S CA -1.842 56.366 58.200 0.013 0.000 0.876 84 S CB 1.243 64.450 63.200 0.011 0.000 1.105 84 S HN -0.211 nan 8.310 nan 0.000 0.470 85 P HA 0.316 nan 4.420 nan 0.000 0.230 85 P C -0.777 176.529 177.300 0.010 0.000 1.791 85 P CA -0.105 63.002 63.100 0.012 0.000 1.020 85 P CB -0.359 31.349 31.700 0.013 0.000 1.977 86 D N 1.051 121.456 120.400 0.009 0.000 2.358 86 D HA 0.330 4.970 4.640 -0.000 0.000 0.224 86 D C 1.105 177.412 176.300 0.011 0.000 1.123 86 D CA 0.496 54.501 54.000 0.009 0.000 0.833 86 D CB 0.260 41.064 40.800 0.007 0.000 0.946 86 D HN 0.385 nan 8.370 nan 0.000 0.505 87 G N -0.235 108.574 108.800 0.014 0.000 2.351 87 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.472 87 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.472 87 G C 0.391 175.303 174.900 0.019 0.000 1.570 87 G CA -0.897 44.214 45.100 0.019 0.000 0.921 87 G HN 0.103 nan 8.290 nan 0.000 0.674 88 L N 1.082 122.322 121.223 0.029 0.000 2.131 88 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 88 L C 3.126 180.012 176.870 0.027 0.000 1.092 88 L CA 2.008 56.864 54.840 0.026 0.000 0.759 88 L CB -0.415 41.665 42.059 0.036 0.000 0.903 88 L HN 0.836 nan 8.230 nan 0.000 0.435 89 A N -0.785 122.064 122.820 0.048 0.000 2.172 89 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 89 A C 2.159 179.806 177.584 0.105 0.000 1.154 89 A CA 0.884 52.993 52.037 0.121 0.000 0.701 89 A CB -0.339 18.699 19.000 0.065 0.000 0.789 89 A HN 0.468 nan 8.150 nan 0.000 0.465 90 Q N -0.630 119.188 119.800 0.030 0.000 2.291 90 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 90 Q C 2.341 178.311 176.000 -0.050 0.000 0.976 90 Q CA 0.997 56.803 55.803 0.005 0.000 0.875 90 Q CB -0.376 28.359 28.738 -0.006 0.000 0.927 90 Q HN 0.740 nan 8.270 nan 0.000 0.450 91 A N 0.435 123.175 122.820 -0.133 0.000 1.948 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 91 A C 1.640 178.966 177.584 -0.430 0.000 1.177 91 A CA 1.357 53.196 52.037 -0.330 0.000 0.636 91 A CB -0.779 17.924 19.000 -0.494 0.000 0.815 91 A HN 0.363 nan 8.150 nan 0.000 0.449 92 F N -0.327 119.608 119.950 -0.025 0.000 2.456 92 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 92 F C 2.004 177.799 175.800 -0.007 0.000 1.104 92 F CA 0.709 58.697 58.000 -0.020 0.000 1.435 92 F CB -0.169 38.786 39.000 -0.075 0.000 1.078 92 F HN 0.113 nan 8.300 nan 0.000 0.546 93 L N -0.502 120.776 121.223 0.091 0.000 2.049 93 L HA -0.111 4.228 4.340 -0.000 0.000 0.203 93 L C 2.288 179.176 176.870 0.029 0.000 1.074 93 L CA 1.136 56.010 54.840 0.057 0.000 0.749 93 L CB -0.710 41.372 42.059 0.039 0.000 0.907 93 L HN 0.071 nan 8.230 nan 0.000 0.439 94 I N 0.459 121.026 120.570 -0.006 0.000 2.264 94 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 94 I C 2.177 178.286 176.117 -0.012 0.000 1.111 94 I CA 1.565 62.854 61.300 -0.020 0.000 1.382 94 I CB -0.581 37.389 38.000 -0.050 0.000 1.060 94 I HN 0.280 nan 8.210 nan 0.000 0.418 95 G N -0.335 108.451 108.800 -0.023 0.000 3.141 95 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 95 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 95 G C 1.271 176.262 174.900 0.152 0.000 1.170 95 G CA -0.085 45.041 45.100 0.044 0.000 0.769 95 G HN 0.408 nan 8.290 nan 0.000 0.546 96 E N 1.459 121.725 120.200 0.110 0.000 2.038 96 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 96 E C 2.666 179.327 176.600 0.101 0.000 1.000 96 E CA 1.801 58.268 56.400 0.111 0.000 0.803 96 E CB -0.106 29.640 29.700 0.077 0.000 0.750 96 E HN 0.467 nan 8.360 nan 0.000 0.448 97 S N -0.049 115.709 115.700 0.096 0.000 2.382 97 S HA -0.199 4.270 4.470 -0.000 0.000 0.228 97 S C 1.953 176.610 174.600 0.096 0.000 1.027 97 S CA 1.027 59.275 58.200 0.079 0.000 0.991 97 S CB -0.738 62.503 63.200 0.069 0.000 0.823 97 S HN 0.481 nan 8.310 nan 0.000 0.469 98 F N 2.410 122.360 119.950 -0.000 0.000 2.134 98 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 98 F C 1.895 177.699 175.800 0.006 0.000 1.097 98 F CA 1.157 59.153 58.000 -0.008 0.000 1.264 98 F CB -0.362 38.620 39.000 -0.029 0.000 1.001 98 F HN 0.157 nan 8.300 nan 0.000 0.479 99 I N 0.148 120.697 120.570 -0.036 0.000 2.252 99 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 99 I C 2.077 178.117 176.117 -0.129 0.000 1.102 99 I CA 0.885 62.114 61.300 -0.119 0.000 1.385 99 I CB -1.311 36.762 38.000 0.122 0.000 1.064 99 I HN 0.468 nan 8.210 nan 0.000 0.414 100 G N 1.476 110.243 108.800 -0.055 0.000 2.611 100 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.301 100 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.301 100 G C 0.263 175.149 174.900 -0.023 0.000 1.233 100 G CA 0.409 45.481 45.100 -0.046 0.000 0.993 100 G HN 0.389 nan 8.290 nan 0.000 0.553 101 N N 2.674 121.356 118.700 -0.030 0.000 2.671 101 N HA 0.283 5.023 4.740 -0.000 0.000 0.303 101 N C -0.795 174.709 175.510 -0.010 0.000 1.351 101 N CA 0.117 53.160 53.050 -0.011 0.000 0.991 101 N CB 0.385 38.866 38.487 -0.011 0.000 1.307 101 N HN 0.477 nan 8.380 nan 0.000 0.512 102 D N 0.184 120.577 120.400 -0.013 0.000 2.423 102 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 102 D C 0.650 176.974 176.300 0.041 0.000 1.011 102 D CA -0.515 53.482 54.000 -0.006 0.000 0.963 102 D CB 2.397 43.165 40.800 -0.053 0.000 1.349 102 D HN -0.060 nan 8.370 nan 0.000 0.508 103 L N 0.835 122.092 121.223 0.057 0.000 2.492 103 L HA 0.135 4.475 4.340 -0.000 0.000 0.280 103 L C 0.969 177.917 176.870 0.130 0.000 1.240 103 L CA 0.444 55.346 54.840 0.103 0.000 0.831 103 L CB 0.208 42.324 42.059 0.095 0.000 1.100 103 L HN 0.448 nan 8.230 nan 0.000 0.505 104 S N 0.393 116.214 115.700 0.201 0.000 2.671 104 S HA 0.932 5.402 4.470 -0.000 0.000 0.277 104 S C -1.007 173.727 174.600 0.222 0.000 1.165 104 S CA -0.511 57.834 58.200 0.243 0.000 0.822 104 S CB 2.244 65.666 63.200 0.370 0.000 1.150 104 S HN 0.871 nan 8.310 nan 0.000 0.479 105 A N 0.240 123.151 122.820 0.152 0.000 2.520 105 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 105 A C -1.755 175.858 177.584 0.047 0.000 1.051 105 A CA -0.637 51.339 52.037 -0.102 0.000 0.690 105 A CB 1.575 20.283 19.000 -0.487 0.000 1.281 105 A HN 1.425 nan 8.150 nan 0.000 0.402 106 L N 2.206 123.495 121.223 0.110 0.000 2.362 106 L HA 0.869 5.209 4.340 -0.000 0.000 0.275 106 L C -1.200 175.766 176.870 0.161 0.000 0.998 106 L CA -0.612 54.335 54.840 0.177 0.000 0.820 106 L CB 1.760 44.040 42.059 0.368 0.000 1.270 106 L HN 0.862 nan 8.230 nan 0.000 0.415 107 V N 5.792 125.772 119.914 0.110 0.000 2.823 107 V HA 0.562 4.681 4.120 -0.000 0.000 0.312 107 V C -0.594 175.607 176.094 0.179 0.000 1.072 107 V CA -0.777 61.612 62.300 0.147 0.000 0.937 107 V CB 2.268 34.160 31.823 0.115 0.000 1.013 107 V HN 0.763 nan 8.190 nan 0.000 0.430 108 L N 4.969 126.335 121.223 0.238 0.000 2.371 108 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 108 L C 1.746 178.724 176.870 0.179 0.000 1.124 108 L CA 0.348 55.314 54.840 0.209 0.000 0.816 108 L CB 1.069 43.284 42.059 0.260 0.000 1.129 108 L HN 0.834 nan 8.230 nan 0.000 0.448 109 G N 0.741 109.618 108.800 0.129 0.000 2.509 109 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 109 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 109 G C 0.681 175.676 174.900 0.159 0.000 1.124 109 G CA 0.522 45.699 45.100 0.127 0.000 0.776 109 G HN 0.855 nan 8.290 nan 0.000 0.547 110 D N -0.903 119.580 120.400 0.138 0.000 2.424 110 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 110 D C 0.132 176.462 176.300 0.050 0.000 1.150 110 D CA -0.539 53.519 54.000 0.095 0.000 0.831 110 D CB -0.628 40.212 40.800 0.066 0.000 0.981 110 D HN 0.132 nan 8.370 nan 0.000 0.500 111 N N 0.843 119.608 118.700 0.107 0.000 2.426 111 N HA 0.327 5.067 4.740 -0.000 0.000 0.275 111 N C -1.119 174.395 175.510 0.007 0.000 1.019 111 N CA -0.514 52.566 53.050 0.050 0.000 0.941 111 N CB 2.017 40.653 38.487 0.248 0.000 1.123 111 N HN 0.128 nan 8.380 nan 0.000 0.486 112 L N 4.134 125.232 121.223 -0.208 0.000 2.319 112 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 112 L C -1.494 175.240 176.870 -0.228 0.000 1.005 112 L CA -0.709 54.057 54.840 -0.123 0.000 0.828 112 L CB 0.547 42.452 42.059 -0.258 0.000 1.227 112 L HN 0.504 nan 8.230 nan 0.000 0.415 113 Y N 4.179 124.521 120.300 0.070 0.000 2.409 113 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 113 Y C -0.898 174.935 175.900 -0.113 0.000 1.033 113 Y CA -0.385 57.628 58.100 -0.145 0.000 1.094 113 Y CB 1.893 40.103 38.460 -0.416 0.000 1.210 113 Y HN 0.464 nan 8.280 nan 0.000 0.456 114 Y N 0.695 120.915 120.300 -0.134 0.000 2.480 114 Y HA 0.675 5.225 4.550 -0.000 0.000 0.329 114 Y C -0.410 175.574 175.900 0.140 0.000 1.127 114 Y CA -0.652 57.453 58.100 0.009 0.000 1.037 114 Y CB 2.051 40.632 38.460 0.202 0.000 1.320 114 Y HN 0.771 nan 8.280 nan 0.000 0.446 115 G N 2.366 110.940 108.800 -0.376 0.000 2.321 115 G HA2 0.216 4.176 3.960 -0.000 0.000 0.298 115 G HA3 0.216 4.176 3.960 -0.000 0.000 0.298 115 G C -2.167 172.667 174.900 -0.111 0.000 1.385 115 G CA -1.173 43.834 45.100 -0.156 0.000 0.856 115 G HN 0.891 nan 8.290 nan 0.000 0.584 116 H N 0.511 119.462 119.070 -0.199 0.000 2.964 116 H HA 0.410 4.966 4.556 -0.000 0.000 0.328 116 H C 0.743 176.064 175.328 -0.011 0.000 1.030 116 H CA 1.847 57.840 56.048 -0.092 0.000 1.445 116 H CB 0.600 30.308 29.762 -0.091 0.000 1.449 116 H HN 0.595 nan 8.280 nan 0.000 0.581 117 D N 2.902 122.958 120.400 -0.573 0.000 3.077 117 D HA -0.270 4.370 4.640 -0.000 0.000 0.212 117 D C 0.943 177.236 176.300 -0.011 0.000 1.125 117 D CA 0.926 54.700 54.000 -0.377 0.000 0.970 117 D CB -1.708 38.844 40.800 -0.413 0.000 1.110 117 D HN 0.482 nan 8.370 nan 0.000 0.419 118 F N 1.511 121.481 119.950 0.034 0.000 2.161 118 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 118 F C 2.460 178.199 175.800 -0.101 0.000 1.089 118 F CA 2.415 60.436 58.000 0.036 0.000 1.282 118 F CB -0.369 38.661 39.000 0.050 0.000 1.010 118 F HN 0.432 nan 8.300 nan 0.000 0.485 119 H N -0.524 118.487 119.070 -0.098 0.000 2.387 119 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 119 H C 1.655 176.867 175.328 -0.193 0.000 1.090 119 H CA 1.760 57.691 56.048 -0.196 0.000 1.332 119 H CB -0.810 28.883 29.762 -0.115 0.000 1.386 119 H HN 0.428 nan 8.280 nan 0.000 0.516 120 E N 0.554 120.238 120.200 -0.859 0.000 2.072 120 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 120 E C 2.479 178.891 176.600 -0.313 0.000 0.985 120 E CA 0.820 56.875 56.400 -0.575 0.000 0.801 120 E CB 0.005 29.406 29.700 -0.499 0.000 0.750 120 E HN 0.254 nan 8.360 nan 0.000 0.452 121 L N 1.226 122.292 121.223 -0.261 0.000 2.012 121 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 121 L C 2.076 178.751 176.870 -0.325 0.000 1.073 121 L CA 1.597 56.310 54.840 -0.211 0.000 0.748 121 L CB -0.371 41.573 42.059 -0.192 0.000 0.891 121 L HN 0.105 nan 8.230 nan 0.000 0.431 122 L N -0.966 119.954 121.223 -0.504 0.000 2.056 122 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 122 L C 2.515 179.180 176.870 -0.342 0.000 1.078 122 L CA 1.279 55.838 54.840 -0.467 0.000 0.749 122 L CB -1.369 40.376 42.059 -0.523 0.000 0.901 122 L HN 0.450 nan 8.230 nan 0.000 0.433 123 G N -1.124 107.520 108.800 -0.259 0.000 2.408 123 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 123 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 123 G C 1.737 176.520 174.900 -0.193 0.000 1.150 123 G CA 0.836 45.832 45.100 -0.174 0.000 0.776 123 G HN 0.315 nan 8.290 nan 0.000 0.542 124 S N 1.001 116.577 115.700 -0.207 0.000 2.356 124 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 124 S C 2.790 177.239 174.600 -0.252 0.000 1.032 124 S CA 1.289 59.379 58.200 -0.183 0.000 1.005 124 S CB -0.367 62.746 63.200 -0.144 0.000 0.867 124 S HN 0.576 nan 8.310 nan 0.000 0.449 125 A N 0.515 123.106 122.820 -0.382 0.000 1.898 125 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 125 A C 2.274 179.426 177.584 -0.719 0.000 1.181 125 A CA 1.841 53.501 52.037 -0.628 0.000 0.620 125 A CB -0.899 17.531 19.000 -0.949 0.000 0.819 125 A HN 0.454 nan 8.150 nan 0.000 0.442 126 S N -0.952 114.353 115.700 -0.658 0.000 2.436 126 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 126 S C 1.937 176.474 174.600 -0.105 0.000 1.014 126 S CA 1.204 59.236 58.200 -0.281 0.000 0.950 126 S CB -0.265 62.911 63.200 -0.039 0.000 0.784 126 S HN 0.670 nan 8.310 nan 0.000 0.504 127 Q N 0.325 120.047 119.800 -0.130 0.000 2.451 127 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 127 Q C 0.386 176.346 176.000 -0.068 0.000 0.947 127 Q CA 0.177 55.938 55.803 -0.069 0.000 0.937 127 Q CB 0.230 28.928 28.738 -0.065 0.000 1.025 127 Q HN 0.384 nan 8.270 nan 0.000 0.511 128 R N 0.747 121.185 120.500 -0.103 0.000 2.694 128 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 128 R C 0.424 176.702 176.300 -0.037 0.000 1.061 128 R CA 0.605 56.657 56.100 -0.080 0.000 1.133 128 R CB 0.377 30.608 30.300 -0.116 0.000 1.020 128 R HN 0.232 nan 8.270 nan 0.000 0.475 129 Q N -0.082 119.707 119.800 -0.020 0.000 2.135 129 Q HA 0.150 4.490 4.340 -0.000 0.000 0.231 129 Q C -0.493 175.518 176.000 0.018 0.000 0.817 129 Q CA -0.028 55.778 55.803 0.005 0.000 1.073 129 Q CB 1.744 30.485 28.738 0.006 0.000 1.176 129 Q HN 0.457 nan 8.270 nan 0.000 0.478 130 T N -0.908 113.653 114.554 0.012 0.000 2.889 130 T HA 0.593 4.943 4.350 -0.000 0.000 0.315 130 T C -0.183 174.533 174.700 0.027 0.000 1.291 130 T CA 0.485 62.606 62.100 0.035 0.000 1.028 130 T CB 1.419 70.304 68.868 0.029 0.000 1.235 130 T HN 0.489 nan 8.240 nan 0.000 0.491 131 G N 1.709 110.568 108.800 0.098 0.000 2.598 131 G HA2 0.342 4.302 3.960 -0.000 0.000 0.244 131 G HA3 0.342 4.302 3.960 -0.000 0.000 0.244 131 G C -0.121 174.654 174.900 -0.209 0.000 1.302 131 G CA -0.104 45.050 45.100 0.090 0.000 0.903 131 G HN 1.631 nan 8.290 nan 0.000 0.575 132 A N -1.160 121.352 122.820 -0.513 0.000 2.413 132 A HA 0.916 5.236 4.320 -0.000 0.000 0.307 132 A C -0.061 177.275 177.584 -0.414 0.000 1.087 132 A CA 0.652 52.284 52.037 -0.674 0.000 0.750 132 A CB 1.865 20.200 19.000 -1.109 0.000 1.296 132 A HN 1.877 nan 8.150 nan 0.000 0.423 133 S N -0.112 115.347 115.700 -0.401 0.000 2.532 133 S HA 0.704 5.174 4.470 -0.000 0.000 0.299 133 S C -0.370 173.954 174.600 -0.461 0.000 1.105 133 S CA -0.371 57.586 58.200 -0.404 0.000 1.018 133 S CB 1.433 64.376 63.200 -0.429 0.000 1.021 133 S HN 1.707 nan 8.310 nan 0.000 0.483 134 V N -0.108 119.463 119.914 -0.571 0.000 3.141 134 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 134 V C -1.729 173.826 176.094 -0.898 0.000 1.157 134 V CA -1.109 60.847 62.300 -0.573 0.000 1.041 134 V CB 1.458 33.178 31.823 -0.173 0.000 1.071 134 V HN 0.678 nan 8.190 nan 0.000 0.441 135 F N 0.843 120.714 119.950 -0.133 0.000 2.520 135 F HA 0.885 5.411 4.527 -0.000 0.000 0.322 135 F C 0.503 176.266 175.800 -0.061 0.000 1.103 135 F CA -0.421 57.516 58.000 -0.104 0.000 0.926 135 F CB 2.086 40.981 39.000 -0.175 0.000 1.154 135 F HN 0.878 nan 8.300 nan 0.000 0.453 136 A N 3.077 126.035 122.820 0.229 0.000 2.288 136 A HA 0.672 4.992 4.320 -0.000 0.000 0.320 136 A C -2.006 175.874 177.584 0.493 0.000 1.217 136 A CA -0.544 51.692 52.037 0.331 0.000 0.840 136 A CB 0.458 19.711 19.000 0.421 0.000 1.179 136 A HN 0.731 nan 8.150 nan 0.000 0.504 137 Y N 2.368 122.848 120.300 0.300 0.000 2.406 137 Y HA 0.315 4.865 4.550 -0.000 0.000 0.340 137 Y C 0.043 176.051 175.900 0.180 0.000 0.975 137 Y CA -0.675 57.601 58.100 0.293 0.000 1.056 137 Y CB 1.224 39.795 38.460 0.186 0.000 1.210 137 Y HN 0.794 nan 8.280 nan 0.000 0.448 138 H N 5.771 124.617 119.070 -0.373 0.000 2.975 138 H HA 0.420 4.976 4.556 -0.000 0.000 0.303 138 H C -0.764 174.369 175.328 -0.324 0.000 1.023 138 H CA 0.817 56.487 56.048 -0.631 0.000 1.473 138 H CB 0.325 29.691 29.762 -0.660 0.000 1.498 138 H HN 0.604 nan 8.280 nan 0.000 0.549 139 V N 3.413 123.190 119.914 -0.228 0.000 3.001 139 V HA 0.179 4.299 4.120 -0.000 0.000 0.314 139 V C 0.835 176.903 176.094 -0.043 0.000 1.099 139 V CA -1.011 61.297 62.300 0.013 0.000 0.989 139 V CB 1.792 33.709 31.823 0.156 0.000 1.040 139 V HN 0.598 nan 8.190 nan 0.000 0.434 140 L N 1.472 122.724 121.223 0.048 0.000 2.156 140 L HA 0.207 4.546 4.340 -0.000 0.000 0.208 140 L C 0.944 177.833 176.870 0.031 0.000 1.095 140 L CA 2.039 56.902 54.840 0.038 0.000 0.770 140 L CB -0.448 41.638 42.059 0.045 0.000 0.914 140 L HN 1.055 nan 8.230 nan 0.000 0.439 141 D N -1.733 118.708 120.400 0.069 0.000 2.502 141 D HA 0.210 4.850 4.640 -0.000 0.000 0.301 141 D C -2.081 174.307 176.300 0.147 0.000 1.202 141 D CA -2.060 51.985 54.000 0.075 0.000 0.878 141 D CB 0.253 41.084 40.800 0.052 0.000 1.062 141 D HN 0.179 nan 8.370 nan 0.000 0.499 142 P HA -0.163 nan 4.420 nan 0.000 0.223 142 P C 1.253 178.658 177.300 0.175 0.000 1.151 142 P CA 0.947 64.168 63.100 0.202 0.000 0.787 142 P CB 0.320 32.073 31.700 0.089 0.000 0.788 143 E N 1.255 121.501 120.200 0.078 0.000 2.333 143 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 143 E C 1.490 178.071 176.600 -0.031 0.000 1.007 143 E CA 0.823 57.240 56.400 0.029 0.000 0.845 143 E CB -0.691 29.014 29.700 0.009 0.000 0.766 143 E HN 0.335 nan 8.360 nan 0.000 0.507 144 R N -0.658 119.771 120.500 -0.119 0.000 2.299 144 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 144 R C 0.107 176.075 176.300 -0.553 0.000 0.971 144 R CA 0.387 56.257 56.100 -0.384 0.000 1.030 144 R CB 0.092 30.032 30.300 -0.601 0.000 0.932 144 R HN 0.184 nan 8.270 nan 0.000 0.477 145 Y N -1.321 119.046 120.300 0.111 0.000 2.698 145 Y HA 0.465 5.015 4.550 -0.000 0.000 0.332 145 Y C 0.880 176.859 175.900 0.132 0.000 1.119 145 Y CA -1.486 56.710 58.100 0.160 0.000 1.109 145 Y CB 0.858 39.463 38.460 0.241 0.000 1.308 145 Y HN -0.127 nan 8.280 nan 0.000 0.499 146 G N 0.554 109.568 108.800 0.356 0.000 2.406 146 G HA2 0.453 4.413 3.960 -0.000 0.000 0.251 146 G HA3 0.453 4.413 3.960 -0.000 0.000 0.251 146 G C -1.263 173.764 174.900 0.212 0.000 1.271 146 G CA -0.176 45.062 45.100 0.230 0.000 0.859 146 G HN 0.326 nan 8.290 nan 0.000 0.540 147 V N 2.410 122.408 119.914 0.141 0.000 2.604 147 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 147 V C -0.143 175.975 176.094 0.039 0.000 1.043 147 V CA -0.869 61.499 62.300 0.113 0.000 0.888 147 V CB 1.679 33.563 31.823 0.102 0.000 0.995 147 V HN 0.622 nan 8.190 nan 0.000 0.429 148 V N 4.324 124.239 119.914 0.000 0.000 2.459 148 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 148 V C -0.311 175.600 176.094 -0.305 0.000 1.029 148 V CA -0.210 61.975 62.300 -0.193 0.000 0.874 148 V CB 1.680 33.319 31.823 -0.307 0.000 0.985 148 V HN 1.036 nan 8.190 nan 0.000 0.438 149 E N 5.245 125.243 120.200 -0.336 0.000 2.179 149 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 149 E C -1.663 174.684 176.600 -0.421 0.000 0.945 149 E CA -0.550 55.706 56.400 -0.239 0.000 0.792 149 E CB 1.331 30.984 29.700 -0.078 0.000 1.125 149 E HN 0.637 nan 8.360 nan 0.000 0.397 150 F N 2.162 122.121 119.950 0.016 0.000 2.507 150 F HA 0.220 4.747 4.527 -0.000 0.000 0.327 150 F C 0.590 176.391 175.800 0.002 0.000 1.068 150 F CA -0.911 57.083 58.000 -0.010 0.000 0.965 150 F CB 1.045 40.014 39.000 -0.052 0.000 1.192 150 F HN 0.463 nan 8.300 nan 0.000 0.476 151 D N 0.129 120.643 120.400 0.190 0.000 2.433 151 D HA 0.063 4.703 4.640 -0.000 0.000 0.255 151 D C 0.782 177.143 176.300 0.102 0.000 1.226 151 D CA -0.368 53.700 54.000 0.113 0.000 1.015 151 D CB 0.497 41.340 40.800 0.072 0.000 1.091 151 D HN 0.317 nan 8.370 nan 0.000 0.527 152 Q N -0.173 119.665 119.800 0.064 0.000 2.297 152 Q HA -0.017 4.323 4.340 -0.000 0.000 0.208 152 Q C 1.788 177.802 176.000 0.023 0.000 0.981 152 Q CA 1.622 57.450 55.803 0.042 0.000 0.876 152 Q CB -0.639 28.118 28.738 0.032 0.000 0.921 152 Q HN 0.772 nan 8.270 nan 0.000 0.446 153 G N -1.087 107.729 108.800 0.027 0.000 3.141 153 G HA2 0.303 4.263 3.960 -0.000 0.000 0.218 153 G HA3 0.303 4.263 3.960 -0.000 0.000 0.218 153 G C 0.838 175.734 174.900 -0.007 0.000 1.170 153 G CA 0.274 45.378 45.100 0.008 0.000 0.769 153 G HN 0.432 nan 8.290 nan 0.000 0.546 154 G N -0.050 108.750 108.800 -0.000 0.000 2.143 154 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 154 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 154 G C 0.302 175.255 174.900 0.090 0.000 0.981 154 G CA 0.463 45.518 45.100 -0.076 0.000 0.665 154 G HN 0.734 nan 8.290 nan 0.000 0.528 155 K N 0.795 121.294 120.400 0.166 0.000 2.227 155 K HA 0.700 5.020 4.320 -0.000 0.000 0.280 155 K C 0.873 177.618 176.600 0.242 0.000 1.041 155 K CA -0.065 56.334 56.287 0.187 0.000 0.905 155 K CB 0.716 33.268 32.500 0.087 0.000 1.068 155 K HN 0.655 nan 8.250 nan 0.000 0.470 156 A N 5.110 128.042 122.820 0.187 0.000 2.548 156 A HA 0.135 4.455 4.320 -0.000 0.000 0.247 156 A C 0.888 178.429 177.584 -0.072 0.000 1.067 156 A CA 0.020 51.988 52.037 -0.115 0.000 0.757 156 A CB -0.491 18.414 19.000 -0.158 0.000 0.996 156 A HN 0.936 nan 8.150 nan 0.000 0.504 157 I N 0.254 120.757 120.570 -0.112 0.000 4.244 157 I HA 0.286 4.456 4.170 -0.000 0.000 0.318 157 I C 0.550 176.632 176.117 -0.059 0.000 1.282 157 I CA 0.499 61.767 61.300 -0.053 0.000 1.276 157 I CB 0.244 38.233 38.000 -0.019 0.000 1.183 157 I HN 0.570 nan 8.210 nan 0.000 0.431 158 S N 0.941 116.584 115.700 -0.095 0.000 2.570 158 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 158 S C -1.234 173.321 174.600 -0.075 0.000 1.149 158 S CA -0.727 57.437 58.200 -0.061 0.000 0.837 158 S CB 2.231 65.410 63.200 -0.035 0.000 1.124 158 S HN 0.221 nan 8.310 nan 0.000 0.465 159 L N 1.310 122.513 121.223 -0.033 0.000 2.386 159 L HA 0.687 5.027 4.340 -0.000 0.000 0.271 159 L C -0.553 176.325 176.870 0.013 0.000 0.993 159 L CA -0.458 54.376 54.840 -0.010 0.000 0.819 159 L CB 2.120 44.185 42.059 0.012 0.000 1.294 159 L HN 0.796 nan 8.230 nan 0.000 0.414 160 E N 1.522 121.740 120.200 0.029 0.000 2.314 160 E HA 0.304 4.654 4.350 -0.000 0.000 0.272 160 E C -1.454 175.183 176.600 0.061 0.000 0.884 160 E CA -0.864 55.559 56.400 0.038 0.000 0.753 160 E CB 3.141 32.860 29.700 0.031 0.000 1.213 160 E HN 0.368 nan 8.360 nan 0.000 0.432 161 E N 2.612 122.846 120.200 0.057 0.000 2.130 161 E HA 0.114 4.464 4.350 -0.000 0.000 0.284 161 E C -1.051 175.581 176.600 0.055 0.000 1.018 161 E CA -0.307 56.135 56.400 0.069 0.000 0.817 161 E CB 0.323 30.059 29.700 0.060 0.000 1.078 161 E HN 0.400 nan 8.360 nan 0.000 0.396 162 K N 3.795 124.234 120.400 0.064 0.000 3.490 162 K HA -0.145 4.175 4.320 -0.000 0.000 0.273 162 K C -2.193 174.423 176.600 0.026 0.000 0.916 162 K CA 0.591 56.898 56.287 0.034 0.000 0.718 162 K CB -1.336 31.168 32.500 0.007 0.000 1.477 162 K HN 0.544 nan 8.250 nan 0.000 0.452 163 P HA -0.032 nan 4.420 nan 0.000 0.271 163 P C 0.956 178.269 177.300 0.021 0.000 1.216 163 P CA 0.000 63.117 63.100 0.028 0.000 0.771 163 P CB 0.770 32.491 31.700 0.035 0.000 0.864 164 L N 1.706 122.938 121.223 0.014 0.000 2.131 164 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 164 L C 0.991 177.870 176.870 0.014 0.000 1.092 164 L CA 1.636 56.482 54.840 0.010 0.000 0.759 164 L CB -0.316 41.747 42.059 0.007 0.000 0.903 164 L HN 0.456 nan 8.230 nan 0.000 0.435 165 E N -0.046 120.165 120.200 0.018 0.000 2.795 165 E HA 0.250 4.599 4.350 -0.000 0.000 0.226 165 E C -2.301 174.315 176.600 0.027 0.000 1.088 165 E CA -1.893 54.520 56.400 0.021 0.000 0.812 165 E CB 0.858 30.569 29.700 0.019 0.000 1.328 165 E HN 0.042 nan 8.360 nan 0.000 0.410 166 P HA -0.032 nan 4.420 nan 0.000 0.265 166 P C 0.210 177.536 177.300 0.042 0.000 1.193 166 P CA 0.074 63.198 63.100 0.040 0.000 0.765 166 P CB 0.832 32.559 31.700 0.044 0.000 0.823 167 K N 0.478 120.905 120.400 0.045 0.000 2.432 167 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 167 K C 0.853 177.499 176.600 0.076 0.000 1.038 167 K CA 0.532 56.849 56.287 0.049 0.000 0.986 167 K CB 0.120 32.641 32.500 0.035 0.000 0.782 167 K HN 0.656 nan 8.250 nan 0.000 0.485 168 S N -1.295 114.457 115.700 0.087 0.000 2.672 168 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 168 S C -0.607 174.025 174.600 0.053 0.000 1.171 168 S CA -1.052 57.226 58.200 0.129 0.000 0.817 168 S CB 0.824 64.177 63.200 0.256 0.000 1.150 168 S HN -0.057 nan 8.310 nan 0.000 0.478 169 N N -0.016 118.657 118.700 -0.045 0.000 2.251 169 N HA 0.226 4.966 4.740 -0.000 0.000 0.217 169 N C -1.459 173.750 175.510 -0.502 0.000 1.124 169 N CA 0.172 53.016 53.050 -0.344 0.000 0.843 169 N CB -0.088 37.986 38.487 -0.688 0.000 1.024 169 N HN 0.537 nan 8.380 nan 0.000 0.501 170 Y N 1.007 121.306 120.300 -0.001 0.000 2.434 170 Y HA 0.457 5.006 4.550 -0.000 0.000 0.341 170 Y C 0.545 176.514 175.900 0.115 0.000 0.965 170 Y CA -0.843 57.321 58.100 0.107 0.000 1.205 170 Y CB 0.894 39.529 38.460 0.292 0.000 1.121 170 Y HN -0.048 nan 8.280 nan 0.000 0.507 171 A N 3.094 126.037 122.820 0.204 0.000 2.316 171 A HA 0.604 4.924 4.320 -0.000 0.000 0.284 171 A C -0.533 177.111 177.584 0.101 0.000 1.115 171 A CA -0.644 51.503 52.037 0.183 0.000 0.812 171 A CB 0.449 19.540 19.000 0.151 0.000 1.064 171 A HN 0.520 nan 8.150 nan 0.000 0.489 172 V N 2.732 122.693 119.914 0.078 0.000 2.488 172 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 172 V C 1.224 177.181 176.094 -0.228 0.000 1.046 172 V CA 0.249 62.547 62.300 -0.003 0.000 0.986 172 V CB 0.634 32.522 31.823 0.108 0.000 0.989 172 V HN 1.120 nan 8.190 nan 0.000 0.475 173 T N 1.985 116.224 114.554 -0.526 0.000 2.754 173 T HA 0.342 4.692 4.350 -0.000 0.000 0.286 173 T C 1.003 175.392 174.700 -0.519 0.000 0.997 173 T CA 0.023 61.469 62.100 -1.089 0.000 0.982 173 T CB 1.249 69.221 68.868 -1.492 0.000 1.027 173 T HN 0.829 nan 8.240 nan 0.000 0.529 174 G N 0.424 109.092 108.800 -0.220 0.000 3.574 174 G HA2 0.449 4.408 3.960 -0.000 0.000 0.262 174 G HA3 0.449 4.408 3.960 -0.000 0.000 0.262 174 G C -0.568 174.244 174.900 -0.145 0.000 1.231 174 G CA -0.309 44.787 45.100 -0.006 0.000 1.608 174 G HN 0.659 nan 8.290 nan 0.000 0.628 175 L N 0.501 121.359 121.223 -0.607 0.000 2.476 175 L HA 0.679 5.019 4.340 -0.000 0.000 0.269 175 L C -1.887 174.659 176.870 -0.541 0.000 0.965 175 L CA -1.520 53.092 54.840 -0.381 0.000 0.845 175 L CB 1.265 43.162 42.059 -0.270 0.000 1.259 175 L HN 0.166 nan 8.230 nan 0.000 0.403 176 Y N 4.484 124.724 120.300 -0.101 0.000 2.457 176 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 176 Y C -1.004 174.570 175.900 -0.543 0.000 0.994 176 Y CA -0.840 57.117 58.100 -0.239 0.000 1.031 176 Y CB 1.827 40.229 38.460 -0.097 0.000 1.246 176 Y HN 0.360 nan 8.280 nan 0.000 0.449 177 F N 2.433 122.116 119.950 -0.445 0.000 2.482 177 F HA 0.646 5.173 4.527 -0.000 0.000 0.331 177 F C -0.868 174.492 175.800 -0.733 0.000 1.115 177 F CA -1.267 56.501 58.000 -0.388 0.000 0.955 177 F CB 1.303 40.170 39.000 -0.222 0.000 1.136 177 F HN 0.364 nan 8.300 nan 0.000 0.452 178 Y N 0.956 121.312 120.300 0.094 0.000 2.524 178 Y HA 0.321 4.871 4.550 -0.000 0.000 0.347 178 Y C -0.120 175.800 175.900 0.034 0.000 1.005 178 Y CA -1.390 56.684 58.100 -0.043 0.000 1.025 178 Y CB 1.585 39.984 38.460 -0.101 0.000 1.275 178 Y HN 0.606 nan 8.280 nan 0.000 0.460 179 D N -0.289 120.245 120.400 0.222 0.000 2.453 179 D HA 0.043 4.683 4.640 -0.000 0.000 0.282 179 D C 0.277 176.681 176.300 0.174 0.000 1.222 179 D CA -0.203 53.903 54.000 0.177 0.000 1.079 179 D CB 0.371 41.264 40.800 0.156 0.000 1.128 179 D HN 0.610 nan 8.370 nan 0.000 0.568 180 Q N -1.184 118.685 119.800 0.116 0.000 2.415 180 Q HA 0.013 4.352 4.340 -0.000 0.000 0.206 180 Q C 1.410 177.437 176.000 0.046 0.000 0.946 180 Q CA 0.234 56.081 55.803 0.073 0.000 0.951 180 Q CB 0.106 28.871 28.738 0.045 0.000 1.026 180 Q HN 0.469 nan 8.270 nan 0.000 0.510 181 Q N -0.461 119.380 119.800 0.068 0.000 2.398 181 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 181 Q C 2.035 177.971 176.000 -0.108 0.000 0.932 181 Q CA 0.321 56.103 55.803 -0.034 0.000 0.916 181 Q CB 0.309 28.980 28.738 -0.112 0.000 1.024 181 Q HN 0.178 nan 8.270 nan 0.000 0.504 182 V N 0.106 119.973 119.914 -0.078 0.000 2.358 182 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 182 V C 2.026 177.930 176.094 -0.318 0.000 1.047 182 V CA 1.391 63.491 62.300 -0.334 0.000 1.035 182 V CB -0.086 31.264 31.823 -0.789 0.000 0.658 182 V HN 0.171 nan 8.190 nan 0.000 0.452 183 V N 0.528 120.355 119.914 -0.144 0.000 2.287 183 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 183 V C 2.345 178.406 176.094 -0.054 0.000 1.053 183 V CA 2.559 64.841 62.300 -0.030 0.000 1.027 183 V CB -0.798 31.054 31.823 0.047 0.000 0.646 183 V HN 0.600 nan 8.190 nan 0.000 0.447 184 D N -0.369 119.988 120.400 -0.071 0.000 2.178 184 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 184 D C 2.030 178.270 176.300 -0.100 0.000 0.974 184 D CA 1.046 55.004 54.000 -0.071 0.000 0.841 184 D CB -0.153 40.608 40.800 -0.066 0.000 0.953 184 D HN 0.412 nan 8.370 nan 0.000 0.478 185 I N 0.997 121.475 120.570 -0.154 0.000 2.179 185 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 185 I C 2.415 178.454 176.117 -0.129 0.000 1.088 185 I CA 1.038 62.233 61.300 -0.175 0.000 1.357 185 I CB -0.138 37.701 38.000 -0.268 0.000 1.051 185 I HN -0.067 nan 8.210 nan 0.000 0.409 186 A N 0.646 123.389 122.820 -0.128 0.000 1.930 186 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 186 A C 2.350 179.918 177.584 -0.028 0.000 1.175 186 A CA 1.230 53.228 52.037 -0.064 0.000 0.627 186 A CB -0.525 18.473 19.000 -0.004 0.000 0.815 186 A HN 0.300 nan 8.150 nan 0.000 0.443 187 R N -0.375 120.109 120.500 -0.026 0.000 2.152 187 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 187 R C 0.697 176.983 176.300 -0.023 0.000 1.117 187 R CA 1.412 57.503 56.100 -0.015 0.000 0.981 187 R CB -0.226 30.065 30.300 -0.014 0.000 0.870 187 R HN 0.424 nan 8.270 nan 0.000 0.451 188 D N -0.045 120.332 120.400 -0.038 0.000 2.349 188 D HA 0.070 4.709 4.640 -0.000 0.000 0.215 188 D C 0.388 176.668 176.300 -0.033 0.000 1.016 188 D CA 0.317 54.294 54.000 -0.038 0.000 0.870 188 D CB 0.215 40.985 40.800 -0.050 0.000 0.917 188 D HN 0.085 nan 8.370 nan 0.000 0.524 189 L N 0.983 122.187 121.223 -0.032 0.000 2.452 189 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 189 L C 0.797 177.658 176.870 -0.015 0.000 1.188 189 L CA 0.065 54.889 54.840 -0.025 0.000 0.821 189 L CB 0.553 42.598 42.059 -0.023 0.000 1.102 189 L HN -0.285 nan 8.230 nan 0.000 0.470 190 K N 1.862 122.255 120.400 -0.012 0.000 2.281 190 K HA 0.522 4.842 4.320 -0.000 0.000 0.242 190 K C -2.394 174.204 176.600 -0.004 0.000 0.971 190 K CA -2.088 54.194 56.287 -0.007 0.000 0.834 190 K CB 1.308 33.803 32.500 -0.008 0.000 1.181 190 K HN 0.191 nan 8.250 nan 0.000 0.435 191 P HA 0.001 nan 4.420 nan 0.000 0.267 191 P C 0.042 177.343 177.300 0.002 0.000 1.200 191 P CA 0.058 63.159 63.100 0.002 0.000 0.772 191 P CB 0.515 32.217 31.700 0.002 0.000 0.855 192 S N 3.209 118.912 115.700 0.004 0.000 2.632 192 S HA 0.303 4.773 4.470 -0.000 0.000 0.267 192 S C -1.508 173.094 174.600 0.005 0.000 1.193 192 S CA -0.730 57.473 58.200 0.006 0.000 1.003 192 S CB -0.613 62.593 63.200 0.010 0.000 1.073 192 S HN 0.240 nan 8.310 nan 0.000 0.553 193 P HA 0.093 nan 4.420 nan 0.000 0.221 193 P C 0.972 178.275 177.300 0.004 0.000 1.150 193 P CA 0.896 63.999 63.100 0.004 0.000 0.800 193 P CB -0.036 31.667 31.700 0.005 0.000 0.787 194 R N -1.089 119.414 120.500 0.005 0.000 2.339 194 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 194 R C 1.196 177.498 176.300 0.003 0.000 1.018 194 R CA 0.715 56.817 56.100 0.004 0.000 1.036 194 R CB -0.746 29.558 30.300 0.007 0.000 0.899 194 R HN 0.143 nan 8.270 nan 0.000 0.473 195 G N 1.053 109.856 108.800 0.004 0.000 2.198 195 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 195 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 195 G C -0.492 174.412 174.900 0.006 0.000 1.042 195 G CA -0.056 45.046 45.100 0.004 0.000 0.791 195 G HN 0.232 nan 8.290 nan 0.000 0.502 196 E N -0.824 119.380 120.200 0.008 0.000 2.312 196 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 196 E C 0.103 176.710 176.600 0.011 0.000 0.894 196 E CA -0.955 55.451 56.400 0.011 0.000 0.773 196 E CB 1.549 31.259 29.700 0.015 0.000 1.241 196 E HN 0.211 nan 8.360 nan 0.000 0.432 197 L N 2.430 123.660 121.223 0.012 0.000 2.268 197 L HA 0.202 4.542 4.340 -0.000 0.000 0.289 197 L C 0.393 177.272 176.870 0.015 0.000 1.064 197 L CA -0.322 54.525 54.840 0.011 0.000 0.824 197 L CB 0.282 42.348 42.059 0.013 0.000 1.202 197 L HN 0.128 nan 8.230 nan 0.000 0.433 198 E N 2.798 123.005 120.200 0.012 0.000 2.227 198 E HA 0.073 4.423 4.350 -0.000 0.000 0.282 198 E C 0.794 177.397 176.600 0.005 0.000 1.015 198 E CA -0.405 56.006 56.400 0.017 0.000 0.823 198 E CB 2.614 32.327 29.700 0.023 0.000 1.081 198 E HN 0.460 nan 8.360 nan 0.000 0.396 199 I N 2.725 123.291 120.570 -0.005 0.000 2.493 199 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 199 I C 1.881 177.993 176.117 -0.008 0.000 1.160 199 I CA 1.560 62.824 61.300 -0.060 0.000 1.445 199 I CB -0.010 37.857 38.000 -0.221 0.000 1.086 199 I HN 0.462 nan 8.210 nan 0.000 0.433 200 T N 0.326 114.903 114.554 0.038 0.000 2.788 200 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 200 T C 1.503 176.231 174.700 0.047 0.000 1.044 200 T CA 1.716 63.855 62.100 0.066 0.000 1.139 200 T CB -0.314 68.600 68.868 0.077 0.000 0.867 200 T HN 0.369 nan 8.240 nan 0.000 0.454 201 D N 0.625 121.040 120.400 0.025 0.000 2.144 201 D HA -0.026 4.613 4.640 -0.000 0.000 0.200 201 D C 2.247 178.549 176.300 0.004 0.000 0.978 201 D CA 0.494 54.501 54.000 0.011 0.000 0.833 201 D CB -0.494 40.304 40.800 -0.002 0.000 0.961 201 D HN 0.203 nan 8.370 nan 0.000 0.470 202 V N 1.742 121.651 119.914 -0.009 0.000 2.295 202 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 202 V C 2.030 178.203 176.094 0.132 0.000 1.049 202 V CA 1.531 63.820 62.300 -0.018 0.000 1.024 202 V CB -0.465 31.277 31.823 -0.135 0.000 0.648 202 V HN 0.170 nan 8.190 nan 0.000 0.447 203 N N 0.062 118.855 118.700 0.155 0.000 2.166 203 N HA -0.180 4.559 4.740 -0.000 0.000 0.186 203 N C 1.959 177.570 175.510 0.168 0.000 1.019 203 N CA 1.369 54.550 53.050 0.218 0.000 0.856 203 N CB -0.461 38.127 38.487 0.169 0.000 0.993 203 N HN 0.448 nan 8.380 nan 0.000 0.426 204 R N 0.738 121.295 120.500 0.095 0.000 2.115 204 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 204 R C 2.006 178.333 176.300 0.046 0.000 1.111 204 R CA 1.104 57.237 56.100 0.056 0.000 0.976 204 R CB -0.107 30.210 30.300 0.028 0.000 0.870 204 R HN 0.177 nan 8.270 nan 0.000 0.445 205 A N 0.072 122.908 122.820 0.027 0.000 1.883 205 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 205 A C 1.876 179.429 177.584 -0.051 0.000 1.186 205 A CA 1.314 53.320 52.037 -0.051 0.000 0.624 205 A CB -0.849 18.070 19.000 -0.136 0.000 0.822 205 A HN 0.459 nan 8.150 nan 0.000 0.444 206 Y N -0.940 119.356 120.300 -0.007 0.000 2.181 206 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 206 Y C 2.278 178.178 175.900 -0.001 0.000 1.146 206 Y CA 1.440 59.543 58.100 0.006 0.000 1.164 206 Y CB -0.395 38.088 38.460 0.038 0.000 0.982 206 Y HN 0.352 nan 8.280 nan 0.000 0.515 207 L N 0.591 121.906 121.223 0.154 0.000 2.042 207 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 207 L C 1.908 178.803 176.870 0.042 0.000 1.076 207 L CA 1.881 56.766 54.840 0.075 0.000 0.749 207 L CB -0.613 41.473 42.059 0.045 0.000 0.893 207 L HN 0.199 nan 8.230 nan 0.000 0.432 208 E N -0.707 119.509 120.200 0.027 0.000 2.204 208 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 208 E C 1.823 178.423 176.600 0.000 0.000 0.990 208 E CA 0.925 57.328 56.400 0.005 0.000 0.821 208 E CB -0.023 29.671 29.700 -0.010 0.000 0.750 208 E HN 0.514 nan 8.360 nan 0.000 0.477 209 R N -0.610 119.892 120.500 0.004 0.000 2.334 209 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 209 R C 0.859 177.172 176.300 0.023 0.000 0.905 209 R CA 0.432 56.532 56.100 -0.000 0.000 1.064 209 R CB 0.719 31.004 30.300 -0.026 0.000 1.046 209 R HN 0.145 nan 8.270 nan 0.000 0.508 210 G N 1.664 110.485 108.800 0.034 0.000 2.198 210 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.260 210 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.260 210 G C 0.341 175.272 174.900 0.052 0.000 1.025 210 G CA 0.206 45.327 45.100 0.035 0.000 0.769 210 G HN 0.448 nan 8.290 nan 0.000 0.507 211 Q N -1.480 118.378 119.800 0.098 0.000 2.155 211 Q HA 0.412 4.752 4.340 -0.000 0.000 0.220 211 Q C 0.261 176.341 176.000 0.133 0.000 0.819 211 Q CA -0.397 55.491 55.803 0.142 0.000 1.032 211 Q CB 0.998 29.877 28.738 0.235 0.000 1.151 211 Q HN 0.437 nan 8.270 nan 0.000 0.487 212 L N 0.928 122.198 121.223 0.079 0.000 2.265 212 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 212 L C -0.567 176.271 176.870 -0.054 0.000 1.033 212 L CA -0.133 54.704 54.840 -0.006 0.000 0.814 212 L CB 1.831 43.909 42.059 0.032 0.000 1.203 212 L HN -0.159 nan 8.230 nan 0.000 0.423 213 S N 4.596 120.222 115.700 -0.122 0.000 2.438 213 S HA 0.621 5.091 4.470 -0.000 0.000 0.293 213 S C -0.729 173.760 174.600 -0.183 0.000 1.141 213 S CA -0.581 57.538 58.200 -0.135 0.000 1.080 213 S CB 0.567 63.665 63.200 -0.171 0.000 0.978 213 S HN 0.455 nan 8.310 nan 0.000 0.479 214 V N 6.309 126.159 119.914 -0.106 0.000 2.313 214 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 214 V C -0.298 175.766 176.094 -0.051 0.000 1.017 214 V CA -0.707 61.543 62.300 -0.083 0.000 0.823 214 V CB 1.274 33.124 31.823 0.044 0.000 1.010 214 V HN 0.778 nan 8.190 nan 0.000 0.443 215 E N 4.109 124.219 120.200 -0.148 0.000 2.191 215 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 215 E C -0.418 176.242 176.600 0.100 0.000 0.972 215 E CA -0.822 55.553 56.400 -0.041 0.000 0.804 215 E CB 2.421 32.097 29.700 -0.040 0.000 1.110 215 E HN 0.337 nan 8.360 nan 0.000 0.394 216 I N 2.643 123.262 120.570 0.082 0.000 2.556 216 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 216 I C 0.710 176.972 176.117 0.243 0.000 1.114 216 I CA 0.090 61.465 61.300 0.126 0.000 1.418 216 I CB 0.037 38.043 38.000 0.009 0.000 1.394 216 I HN 0.455 nan 8.210 nan 0.000 0.552 217 M N 6.221 126.017 119.600 0.328 0.000 2.080 217 M HA 0.450 4.930 4.480 -0.000 0.000 0.350 217 M C 0.405 177.011 176.300 0.510 0.000 1.143 217 M CA -0.405 55.104 55.300 0.348 0.000 1.064 217 M CB 0.618 33.358 32.600 0.235 0.000 1.429 217 M HN 0.692 nan 8.290 nan 0.000 0.418 218 G N 3.630 112.730 108.800 0.500 0.000 2.699 218 G HA2 0.088 4.048 3.960 -0.000 0.000 0.246 218 G HA3 0.088 4.048 3.960 -0.000 0.000 0.246 218 G C 0.708 175.803 174.900 0.326 0.000 1.219 218 G CA -0.611 44.694 45.100 0.343 0.000 0.866 218 G HN 0.978 nan 8.290 nan 0.000 0.572 219 R N -0.285 120.287 120.500 0.119 0.000 2.241 219 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 219 R C 1.954 178.324 176.300 0.117 0.000 1.101 219 R CA 1.315 57.437 56.100 0.036 0.000 0.995 219 R CB -0.454 29.817 30.300 -0.048 0.000 0.870 219 R HN 0.487 nan 8.270 nan 0.000 0.463 220 G N 0.226 109.081 108.800 0.091 0.000 2.534 220 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 220 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 220 G C -0.060 174.860 174.900 0.034 0.000 1.128 220 G CA -0.021 45.091 45.100 0.020 0.000 0.784 220 G HN 0.259 nan 8.290 nan 0.000 0.542 221 Y N 0.187 120.629 120.300 0.237 0.000 2.307 221 Y HA 0.515 5.065 4.550 -0.000 0.000 0.324 221 Y C 0.586 176.667 175.900 0.302 0.000 1.238 221 Y CA -0.675 57.560 58.100 0.225 0.000 1.280 221 Y CB 1.415 39.989 38.460 0.190 0.000 1.248 221 Y HN 0.087 nan 8.280 nan 0.000 0.508 222 A N 2.759 125.793 122.820 0.357 0.000 2.260 222 A HA 0.398 4.718 4.320 -0.000 0.000 0.314 222 A C -1.787 175.754 177.584 -0.071 0.000 1.257 222 A CA -0.433 51.675 52.037 0.120 0.000 0.871 222 A CB -0.058 18.860 19.000 -0.136 0.000 1.166 222 A HN 0.783 nan 8.150 nan 0.000 0.522 223 W N 5.133 126.105 121.300 -0.546 0.000 2.393 223 W HA 0.627 5.287 4.660 -0.000 0.000 0.315 223 W C -1.846 174.323 176.519 -0.584 0.000 1.009 223 W CA -0.883 55.969 57.345 -0.822 0.000 1.313 223 W CB 0.734 29.429 29.460 -1.275 0.000 1.269 223 W HN 0.545 nan 8.180 nan 0.000 0.420 224 L N 5.523 126.218 121.223 -0.881 0.000 2.333 224 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 224 L C -0.445 175.938 176.870 -0.813 0.000 1.010 224 L CA -1.028 53.332 54.840 -0.801 0.000 0.818 224 L CB 1.880 43.611 42.059 -0.546 0.000 1.306 224 L HN 0.250 nan 8.230 nan 0.000 0.430 225 D N 0.338 120.365 120.400 -0.622 0.000 2.481 225 D HA 0.170 4.809 4.640 -0.000 0.000 0.246 225 D C 0.339 176.502 176.300 -0.229 0.000 1.109 225 D CA -0.337 53.433 54.000 -0.384 0.000 0.845 225 D CB 1.941 42.541 40.800 -0.334 0.000 1.160 225 D HN 0.611 nan 8.370 nan 0.000 0.534 226 T N 0.461 114.921 114.554 -0.156 0.000 3.366 226 T HA 0.255 4.605 4.350 -0.000 0.000 0.249 226 T C 1.417 176.077 174.700 -0.066 0.000 1.028 226 T CA -0.218 61.816 62.100 -0.109 0.000 0.938 226 T CB -0.059 68.755 68.868 -0.089 0.000 1.046 226 T HN 0.316 nan 8.240 nan 0.000 0.587 227 G N 1.553 110.308 108.800 -0.074 0.000 2.848 227 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 227 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 227 G C 0.567 175.403 174.900 -0.107 0.000 1.152 227 G CA 0.423 45.483 45.100 -0.066 0.000 0.789 227 G HN 0.748 nan 8.290 nan 0.000 0.531 228 T N -4.994 109.491 114.554 -0.115 0.000 2.887 228 T HA 0.398 4.748 4.350 -0.000 0.000 0.292 228 T C 0.818 175.457 174.700 -0.102 0.000 1.087 228 T CA -0.746 61.249 62.100 -0.174 0.000 1.009 228 T CB 1.640 70.426 68.868 -0.137 0.000 1.203 228 T HN 0.035 nan 8.240 nan 0.000 0.518 229 H N 0.674 119.732 119.070 -0.019 0.000 2.321 229 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 229 H C 1.533 176.848 175.328 -0.022 0.000 1.087 229 H CA 1.841 57.880 56.048 -0.014 0.000 1.319 229 H CB -0.327 29.431 29.762 -0.007 0.000 1.379 229 H HN 0.645 nan 8.280 nan 0.000 0.501 230 D N 0.363 120.820 120.400 0.096 0.000 2.117 230 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 230 D C 2.370 178.668 176.300 -0.003 0.000 0.987 230 D CA 1.745 55.766 54.000 0.035 0.000 0.829 230 D CB -0.295 40.513 40.800 0.014 0.000 0.961 230 D HN 0.418 nan 8.370 nan 0.000 0.460 231 S N 0.316 115.997 115.700 -0.032 0.000 2.402 231 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 231 S C 2.018 176.575 174.600 -0.071 0.000 1.021 231 S CA 0.462 58.619 58.200 -0.072 0.000 0.974 231 S CB -0.415 62.721 63.200 -0.105 0.000 0.800 231 S HN 0.178 nan 8.310 nan 0.000 0.484 232 L N 0.880 122.082 121.223 -0.035 0.000 2.056 232 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 232 L C 2.249 179.110 176.870 -0.015 0.000 1.078 232 L CA 1.488 56.312 54.840 -0.026 0.000 0.749 232 L CB -0.944 41.126 42.059 0.019 0.000 0.901 232 L HN 0.417 nan 8.230 nan 0.000 0.433 233 L N -0.268 120.958 121.223 0.005 0.000 2.017 233 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 233 L C 2.387 179.253 176.870 -0.006 0.000 1.073 233 L CA 1.814 56.659 54.840 0.008 0.000 0.745 233 L CB -0.773 41.294 42.059 0.013 0.000 0.894 233 L HN 0.394 nan 8.230 nan 0.000 0.432 234 E N -0.572 119.616 120.200 -0.020 0.000 2.077 234 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 234 E C 2.157 178.743 176.600 -0.023 0.000 0.989 234 E CA 1.128 57.516 56.400 -0.020 0.000 0.800 234 E CB -0.278 29.399 29.700 -0.039 0.000 0.746 234 E HN 0.660 nan 8.360 nan 0.000 0.452 235 A N 1.074 123.850 122.820 -0.074 0.000 1.902 235 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 235 A C 2.423 179.985 177.584 -0.036 0.000 1.181 235 A CA 1.709 53.681 52.037 -0.108 0.000 0.623 235 A CB -1.170 17.715 19.000 -0.193 0.000 0.818 235 A HN 0.374 nan 8.150 nan 0.000 0.443 236 G N -0.742 108.047 108.800 -0.018 0.000 2.446 236 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 236 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 236 G C 1.601 176.474 174.900 -0.045 0.000 1.168 236 G CA 1.082 46.198 45.100 0.027 0.000 0.771 236 G HN 0.647 nan 8.290 nan 0.000 0.551 237 Q N -0.931 118.846 119.800 -0.038 0.000 2.124 237 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 237 Q C 2.219 178.173 176.000 -0.076 0.000 0.977 237 Q CA 1.151 56.906 55.803 -0.080 0.000 0.850 237 Q CB -0.253 28.468 28.738 -0.028 0.000 0.901 237 Q HN 0.552 nan 8.270 nan 0.000 0.429 238 F N 1.101 120.958 119.950 -0.154 0.000 2.075 238 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 238 F C 1.913 177.597 175.800 -0.193 0.000 1.113 238 F CA 1.052 58.963 58.000 -0.149 0.000 1.218 238 F CB 0.000 38.925 39.000 -0.126 0.000 0.984 238 F HN -0.016 nan 8.300 nan 0.000 0.472 239 I N 0.817 121.400 120.570 0.023 0.000 2.208 239 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 239 I C 2.744 178.703 176.117 -0.263 0.000 1.097 239 I CA 1.517 62.772 61.300 -0.075 0.000 1.363 239 I CB -2.201 35.858 38.000 0.097 0.000 1.051 239 I HN 0.253 nan 8.210 nan 0.000 0.413 240 A N 0.323 122.819 122.820 -0.541 0.000 1.902 240 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 240 A C 2.447 179.767 177.584 -0.441 0.000 1.181 240 A CA 2.373 53.847 52.037 -0.938 0.000 0.623 240 A CB -1.085 17.162 19.000 -1.256 0.000 0.818 240 A HN 0.404 nan 8.150 nan 0.000 0.443 241 T N 0.492 114.837 114.554 -0.347 0.000 2.684 241 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 241 T C 1.822 176.371 174.700 -0.251 0.000 1.036 241 T CA 1.615 63.554 62.100 -0.268 0.000 1.148 241 T CB -0.402 68.303 68.868 -0.271 0.000 0.863 241 T HN 0.371 nan 8.240 nan 0.000 0.436 242 L N 0.538 121.570 121.223 -0.319 0.000 2.027 242 L HA -0.080 4.259 4.340 -0.000 0.000 0.206 242 L C 2.777 179.555 176.870 -0.153 0.000 1.074 242 L CA 1.426 56.111 54.840 -0.257 0.000 0.745 242 L CB -0.529 41.315 42.059 -0.359 0.000 0.898 242 L HN 0.308 nan 8.230 nan 0.000 0.433 243 E N -0.039 120.075 120.200 -0.143 0.000 2.077 243 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 243 E C 1.891 178.462 176.600 -0.049 0.000 0.989 243 E CA 1.073 57.432 56.400 -0.068 0.000 0.800 243 E CB -0.128 29.577 29.700 0.008 0.000 0.746 243 E HN 0.470 nan 8.360 nan 0.000 0.452 244 N N 0.727 119.389 118.700 -0.064 0.000 2.270 244 N HA -0.123 4.616 4.740 -0.000 0.000 0.181 244 N C 1.822 177.310 175.510 -0.037 0.000 1.016 244 N CA 0.752 53.779 53.050 -0.037 0.000 0.870 244 N CB -0.130 38.327 38.487 -0.051 0.000 0.979 244 N HN 0.011 nan 8.380 nan 0.000 0.431 245 R N 1.437 121.902 120.500 -0.058 0.000 2.073 245 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 245 R C 1.822 178.110 176.300 -0.019 0.000 1.120 245 R CA 1.488 57.562 56.100 -0.044 0.000 0.967 245 R CB -0.230 30.031 30.300 -0.064 0.000 0.862 245 R HN 0.288 nan 8.270 nan 0.000 0.436 246 Q N -1.495 118.296 119.800 -0.015 0.000 2.339 246 Q HA 0.204 4.544 4.340 -0.000 0.000 0.205 246 Q C 0.713 176.733 176.000 0.032 0.000 0.925 246 Q CA 0.652 56.465 55.803 0.015 0.000 0.898 246 Q CB 0.548 29.304 28.738 0.030 0.000 1.013 246 Q HN 0.583 nan 8.270 nan 0.000 0.504 247 G N 1.097 109.909 108.800 0.021 0.000 2.160 247 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 247 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 247 G C -0.163 174.791 174.900 0.091 0.000 1.008 247 G CA 0.269 45.396 45.100 0.045 0.000 0.724 247 G HN 0.186 nan 8.290 nan 0.000 0.514 248 L N -1.276 119.973 121.223 0.043 0.000 2.301 248 L HA 0.707 5.047 4.340 -0.000 0.000 0.264 248 L C 0.262 177.023 176.870 -0.182 0.000 1.016 248 L CA -1.194 53.688 54.840 0.071 0.000 0.821 248 L CB 1.961 44.109 42.059 0.148 0.000 1.346 248 L HN -0.039 nan 8.230 nan 0.000 0.429 249 K N 0.663 120.848 120.400 -0.359 0.000 2.259 249 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 249 K C -1.250 175.335 176.600 -0.025 0.000 0.936 249 K CA -0.804 55.292 56.287 -0.320 0.000 0.810 249 K CB 2.681 34.756 32.500 -0.709 0.000 1.143 249 K HN 0.189 nan 8.250 nan 0.000 0.427 250 V N 2.026 121.970 119.914 0.050 0.000 2.498 250 V HA 0.247 4.367 4.120 -0.000 0.000 0.279 250 V C 0.541 176.698 176.094 0.104 0.000 1.048 250 V CA 0.037 62.437 62.300 0.166 0.000 0.967 250 V CB 0.724 32.644 31.823 0.162 0.000 0.988 250 V HN 1.051 nan 8.190 nan 0.000 0.473 251 A N 3.258 126.154 122.820 0.125 0.000 2.846 251 A HA -0.204 4.116 4.320 -0.000 0.000 0.287 251 A C 0.534 178.091 177.584 -0.045 0.000 1.469 251 A CA 0.555 52.593 52.037 0.003 0.000 0.757 251 A CB -1.931 16.958 19.000 -0.185 0.000 1.033 251 A HN 1.494 nan 8.150 nan 0.000 0.516 252 C N 0.535 119.839 119.300 0.007 0.000 2.322 252 C HA 0.606 5.066 4.460 -0.000 0.000 0.343 252 C C -0.145 174.736 174.990 -0.182 0.000 1.190 252 C CA -1.296 57.728 59.018 0.011 0.000 1.704 252 C CB -0.228 27.508 27.740 -0.006 0.000 2.293 252 C HN 0.502 nan 8.230 nan 0.000 0.523 253 P HA -0.095 nan 4.420 nan 0.000 0.218 253 P C 1.092 177.991 177.300 -0.669 0.000 1.148 253 P CA 1.463 64.151 63.100 -0.687 0.000 0.822 253 P CB 0.212 31.086 31.700 -1.377 0.000 0.784 254 E N -0.238 119.572 120.200 -0.650 0.000 2.072 254 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 254 E C 2.053 178.558 176.600 -0.158 0.000 0.985 254 E CA 1.075 57.245 56.400 -0.384 0.000 0.801 254 E CB -0.650 28.941 29.700 -0.181 0.000 0.750 254 E HN 0.421 nan 8.360 nan 0.000 0.452 255 E N 0.659 120.781 120.200 -0.130 0.000 2.047 255 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 255 E C 1.998 178.575 176.600 -0.037 0.000 0.987 255 E CA 1.089 57.460 56.400 -0.048 0.000 0.799 255 E CB -0.102 29.590 29.700 -0.013 0.000 0.752 255 E HN 0.230 nan 8.360 nan 0.000 0.449 256 I N 1.199 121.712 120.570 -0.095 0.000 2.226 256 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 256 I C 2.639 178.627 176.117 -0.215 0.000 1.100 256 I CA 1.019 62.233 61.300 -0.143 0.000 1.374 256 I CB -0.399 37.529 38.000 -0.119 0.000 1.057 256 I HN 0.213 nan 8.210 nan 0.000 0.413 257 A N 0.352 123.105 122.820 -0.111 0.000 1.908 257 A HA -0.305 4.014 4.320 -0.000 0.000 0.218 257 A C 2.329 179.903 177.584 -0.018 0.000 1.181 257 A CA 1.941 53.982 52.037 0.006 0.000 0.627 257 A CB -1.098 18.011 19.000 0.182 0.000 0.818 257 A HN 0.558 nan 8.150 nan 0.000 0.445 258 Y N 0.455 120.688 120.300 -0.112 0.000 2.200 258 Y HA -0.116 4.433 4.550 -0.000 0.000 0.290 258 Y C 2.416 178.226 175.900 -0.151 0.000 1.137 258 Y CA 1.793 59.835 58.100 -0.096 0.000 1.163 258 Y CB -0.262 38.144 38.460 -0.090 0.000 0.988 258 Y HN 0.246 nan 8.280 nan 0.000 0.518 259 R N -0.166 120.173 120.500 -0.268 0.000 2.148 259 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 259 R C 1.754 177.804 176.300 -0.417 0.000 1.103 259 R CA 1.357 57.236 56.100 -0.369 0.000 0.983 259 R CB -0.177 29.985 30.300 -0.231 0.000 0.874 259 R HN 0.498 nan 8.270 nan 0.000 0.451 260 Q N 0.429 119.914 119.800 -0.525 0.000 2.403 260 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 260 Q C 0.022 175.685 176.000 -0.562 0.000 0.932 260 Q CA 0.178 55.548 55.803 -0.721 0.000 0.945 260 Q CB 0.595 28.461 28.738 -1.454 0.000 1.045 260 Q HN 0.240 nan 8.270 nan 0.000 0.511 261 K N -1.197 118.992 120.400 -0.352 0.000 3.391 261 K HA -0.162 4.158 4.320 -0.000 0.000 0.307 261 K C 0.151 176.828 176.600 0.129 0.000 1.304 261 K CA 0.759 56.972 56.287 -0.123 0.000 0.904 261 K CB -1.510 30.935 32.500 -0.092 0.000 1.293 261 K HN 0.285 nan 8.250 nan 0.000 0.470 262 W N 1.040 122.345 121.300 0.009 0.000 2.584 262 W HA 0.182 4.842 4.660 -0.000 0.000 0.264 262 W C 1.412 177.978 176.519 0.077 0.000 1.264 262 W CA 0.580 57.952 57.345 0.045 0.000 1.306 262 W CB -0.265 29.230 29.460 0.057 0.000 1.110 262 W HN 0.265 nan 8.180 nan 0.000 0.606 263 I N -1.064 119.688 120.570 0.303 0.000 2.828 263 I HA 0.449 4.619 4.170 -0.000 0.000 0.302 263 I C -0.332 175.932 176.117 0.245 0.000 1.101 263 I CA -1.242 60.209 61.300 0.251 0.000 1.031 263 I CB 2.071 40.228 38.000 0.261 0.000 1.231 263 I HN -0.298 nan 8.210 nan 0.000 0.427 264 D N 3.669 124.196 120.400 0.212 0.000 2.478 264 D HA 0.505 5.144 4.640 -0.000 0.000 0.263 264 D C 1.091 177.545 176.300 0.256 0.000 1.153 264 D CA -0.289 53.849 54.000 0.229 0.000 1.038 264 D CB 1.257 42.140 40.800 0.138 0.000 1.120 264 D HN 0.696 nan 8.370 nan 0.000 0.564 265 A N 0.092 123.068 122.820 0.261 0.000 1.908 265 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 265 A C 2.170 179.755 177.584 0.001 0.000 1.181 265 A CA 2.777 54.870 52.037 0.092 0.000 0.627 265 A CB -1.448 17.622 19.000 0.116 0.000 0.818 265 A HN 0.716 nan 8.150 nan 0.000 0.445 266 A N -0.942 121.902 122.820 0.041 0.000 1.933 266 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 266 A C 2.128 179.729 177.584 0.028 0.000 1.175 266 A CA 1.689 53.742 52.037 0.025 0.000 0.628 266 A CB -0.538 18.485 19.000 0.037 0.000 0.814 266 A HN 0.668 nan 8.150 nan 0.000 0.444 267 Q N -1.178 118.655 119.800 0.055 0.000 2.050 267 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 267 Q C 2.104 178.138 176.000 0.056 0.000 0.980 267 Q CA 1.421 57.269 55.803 0.075 0.000 0.840 267 Q CB -0.330 28.478 28.738 0.117 0.000 0.898 267 Q HN 0.555 nan 8.270 nan 0.000 0.424 268 L N 1.314 122.538 121.223 0.002 0.000 2.012 268 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 268 L C 2.127 178.954 176.870 -0.072 0.000 1.073 268 L CA 1.936 56.728 54.840 -0.081 0.000 0.748 268 L CB -0.529 41.330 42.059 -0.332 0.000 0.891 268 L HN 0.217 nan 8.230 nan 0.000 0.431 269 E N -0.556 119.597 120.200 -0.078 0.000 2.097 269 E HA -0.327 4.023 4.350 -0.000 0.000 0.196 269 E C 2.279 178.878 176.600 -0.002 0.000 1.000 269 E CA 1.699 58.070 56.400 -0.049 0.000 0.804 269 E CB -0.140 29.535 29.700 -0.042 0.000 0.740 269 E HN 0.484 nan 8.360 nan 0.000 0.454 270 K N 0.240 120.652 120.400 0.020 0.000 2.097 270 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 270 K C 2.148 178.787 176.600 0.066 0.000 1.049 270 K CA 1.064 57.375 56.287 0.041 0.000 0.933 270 K CB -0.047 32.482 32.500 0.048 0.000 0.717 270 K HN 0.173 nan 8.250 nan 0.000 0.442 271 L N 0.162 121.438 121.223 0.088 0.000 2.093 271 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 271 L C 2.563 179.513 176.870 0.132 0.000 1.085 271 L CA 1.058 55.984 54.840 0.144 0.000 0.755 271 L CB -0.490 41.691 42.059 0.204 0.000 0.904 271 L HN 0.264 nan 8.230 nan 0.000 0.435 272 A N 0.115 122.982 122.820 0.079 0.000 1.969 272 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 272 A C 2.575 180.203 177.584 0.074 0.000 1.169 272 A CA 1.435 53.516 52.037 0.074 0.000 0.635 272 A CB -0.570 18.436 19.000 0.009 0.000 0.810 272 A HN 0.378 nan 8.150 nan 0.000 0.445 273 A N 0.880 123.733 122.820 0.055 0.000 1.869 273 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 273 A C 0.399 178.016 177.584 0.054 0.000 1.203 273 A CA 2.063 54.127 52.037 0.046 0.000 0.638 273 A CB -1.875 17.147 19.000 0.036 0.000 0.831 273 A HN 0.509 nan 8.150 nan 0.000 0.450 274 P HA -0.030 nan 4.420 nan 0.000 0.230 274 P C 0.773 178.115 177.300 0.069 0.000 1.158 274 P CA 0.838 63.974 63.100 0.059 0.000 0.769 274 P CB -0.091 31.646 31.700 0.061 0.000 0.807 275 L N -1.487 119.794 121.223 0.097 0.000 2.728 275 L HA 0.310 4.650 4.340 -0.000 0.000 0.238 275 L C 2.258 179.192 176.870 0.106 0.000 1.143 275 L CA 0.021 54.931 54.840 0.118 0.000 0.937 275 L CB -0.411 41.771 42.059 0.204 0.000 1.225 275 L HN -0.158 nan 8.230 nan 0.000 0.507 276 A N 0.077 122.943 122.820 0.077 0.000 2.019 276 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 276 A C 1.950 179.565 177.584 0.052 0.000 1.164 276 A CA 1.236 53.309 52.037 0.060 0.000 0.644 276 A CB -0.124 18.901 19.000 0.041 0.000 0.805 276 A HN 0.147 nan 8.150 nan 0.000 0.449 277 K N 0.559 120.987 120.400 0.047 0.000 2.522 277 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 277 K C -0.213 176.411 176.600 0.039 0.000 1.026 277 K CA 0.401 56.709 56.287 0.036 0.000 1.119 277 K CB -0.634 31.882 32.500 0.026 0.000 0.856 277 K HN 0.875 nan 8.250 nan 0.000 0.513 278 N N -3.317 115.418 118.700 0.058 0.000 2.774 278 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 278 N C 0.956 176.520 175.510 0.090 0.000 1.415 278 N CA -0.498 52.590 53.050 0.063 0.000 0.815 278 N CB 0.399 38.920 38.487 0.058 0.000 1.514 278 N HN -0.187 nan 8.380 nan 0.000 0.523 279 G N -0.979 107.874 108.800 0.088 0.000 2.443 279 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 279 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 279 G C 0.800 175.791 174.900 0.152 0.000 1.131 279 G CA 0.574 45.731 45.100 0.096 0.000 0.775 279 G HN 0.597 nan 8.290 nan 0.000 0.547 280 Y N 1.572 121.898 120.300 0.044 0.000 2.200 280 Y HA 0.033 4.583 4.550 -0.000 0.000 0.290 280 Y C 2.772 178.753 175.900 0.135 0.000 1.137 280 Y CA 1.510 59.659 58.100 0.082 0.000 1.163 280 Y CB -0.176 38.315 38.460 0.051 0.000 0.988 280 Y HN 0.147 nan 8.280 nan 0.000 0.518 281 G N -0.723 108.252 108.800 0.291 0.000 2.408 281 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 281 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 281 G C 1.390 176.348 174.900 0.095 0.000 1.150 281 G CA 0.780 45.991 45.100 0.186 0.000 0.776 281 G HN 0.430 nan 8.290 nan 0.000 0.542 282 Q N -1.034 118.823 119.800 0.095 0.000 2.124 282 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 282 Q C 2.168 178.199 176.000 0.053 0.000 0.977 282 Q CA 1.357 57.196 55.803 0.060 0.000 0.850 282 Q CB -0.309 28.468 28.738 0.065 0.000 0.901 282 Q HN 0.643 nan 8.270 nan 0.000 0.429 283 Y N 0.991 121.252 120.300 -0.064 0.000 2.145 283 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 283 Y C 1.682 177.496 175.900 -0.144 0.000 1.145 283 Y CA 1.382 59.413 58.100 -0.115 0.000 1.148 283 Y CB -0.178 38.175 38.460 -0.180 0.000 0.981 283 Y HN 0.013 nan 8.280 nan 0.000 0.507 284 L N 0.118 121.236 121.223 -0.175 0.000 2.042 284 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 284 L C 2.466 179.175 176.870 -0.267 0.000 1.076 284 L CA 1.782 56.456 54.840 -0.276 0.000 0.749 284 L CB -0.608 41.380 42.059 -0.119 0.000 0.893 284 L HN 0.192 nan 8.230 nan 0.000 0.432 285 K N -0.090 120.214 120.400 -0.159 0.000 2.057 285 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 285 K C 2.247 178.746 176.600 -0.168 0.000 1.049 285 K CA 1.271 57.474 56.287 -0.139 0.000 0.931 285 K CB -0.164 32.294 32.500 -0.069 0.000 0.714 285 K HN 0.151 nan 8.250 nan 0.000 0.440 286 R N 1.249 121.644 120.500 -0.176 0.000 2.127 286 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 286 R C 2.050 178.217 176.300 -0.223 0.000 1.134 286 R CA 1.024 57.023 56.100 -0.168 0.000 0.975 286 R CB -0.177 30.042 30.300 -0.136 0.000 0.865 286 R HN 0.146 nan 8.270 nan 0.000 0.447 287 L N 0.557 121.573 121.223 -0.344 0.000 2.353 287 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 287 L C 1.964 178.705 176.870 -0.214 0.000 1.133 287 L CA 0.709 55.361 54.840 -0.314 0.000 0.798 287 L CB -0.262 41.545 42.059 -0.419 0.000 0.922 287 L HN 0.299 nan 8.230 nan 0.000 0.445 288 L N -0.550 120.531 121.223 -0.237 0.000 2.291 288 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 288 L C 2.229 179.055 176.870 -0.073 0.000 1.120 288 L CA 1.549 56.283 54.840 -0.177 0.000 0.799 288 L CB -0.479 41.473 42.059 -0.179 0.000 0.925 288 L HN 0.422 nan 8.230 nan 0.000 0.446 289 T N -5.607 108.900 114.554 -0.079 0.000 2.975 289 T HA 0.099 4.448 4.350 -0.000 0.000 0.261 289 T C 0.518 175.186 174.700 -0.054 0.000 0.984 289 T CA -0.383 61.686 62.100 -0.051 0.000 0.911 289 T CB 0.323 69.164 68.868 -0.046 0.000 1.127 289 T HN 0.145 nan 8.240 nan 0.000 0.514 290 E N 1.711 121.865 120.200 -0.077 0.000 2.216 290 E HA 0.373 4.723 4.350 -0.000 0.000 0.279 290 E C -1.043 175.488 176.600 -0.116 0.000 0.997 290 E CA -0.457 55.891 56.400 -0.086 0.000 0.817 290 E CB 1.151 30.797 29.700 -0.091 0.000 1.096 290 E HN 0.063 nan 8.360 nan 0.000 0.393 291 T N 3.286 117.745 114.554 -0.158 0.000 2.749 291 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 291 T C -0.576 173.867 174.700 -0.428 0.000 0.936 291 T CA -0.422 61.507 62.100 -0.284 0.000 1.060 291 T CB 0.758 69.420 68.868 -0.343 0.000 0.904 291 T HN 0.206 nan 8.240 nan 0.000 0.500 292 V N 5.289 124.972 119.914 -0.385 0.000 2.409 292 V HA 0.400 4.519 4.120 -0.000 0.000 0.291 292 V C -0.631 175.264 176.094 -0.332 0.000 1.020 292 V CA -1.000 61.114 62.300 -0.309 0.000 0.848 292 V CB 0.538 32.289 31.823 -0.120 0.000 0.990 292 V HN 0.804 nan 8.190 nan 0.000 0.430 293 Y N 0.000 120.305 120.300 0.009 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 293 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758