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_E 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 3.746 124.149 120.400 0.005 0.000 2.569 2 K HA -0.003 4.317 4.320 -0.001 0.000 0.280 2 K C -0.786 175.820 176.600 0.010 0.000 0.984 2 K CA 0.842 57.129 56.287 0.001 0.000 1.064 2 K CB 0.616 33.101 32.500 -0.025 0.000 0.866 2 K HN 0.667 nan 8.250 nan 0.000 0.492 3 R N 3.536 124.053 120.500 0.028 0.000 2.494 3 R HA 0.258 4.598 4.340 -0.001 0.000 0.305 3 R C -0.892 175.427 176.300 0.032 0.000 0.959 3 R CA -0.755 55.375 56.100 0.050 0.000 0.864 3 R CB 1.055 31.419 30.300 0.108 0.000 1.159 3 R HN 0.607 nan 8.270 nan 0.000 0.446 4 K N 1.225 121.638 120.400 0.022 0.000 2.123 4 K HA 0.469 4.788 4.320 -0.001 0.000 0.259 4 K C -0.256 176.441 176.600 0.161 0.000 0.960 4 K CA -0.648 55.667 56.287 0.047 0.000 0.872 4 K CB 2.050 34.451 32.500 -0.164 0.000 1.079 4 K HN 0.705 nan 8.250 nan 0.000 0.440 5 G N 1.657 110.593 108.800 0.226 0.000 2.432 5 G HA2 0.700 4.659 3.960 -0.001 0.000 0.331 5 G HA3 0.700 4.659 3.960 -0.001 0.000 0.331 5 G C -0.865 174.107 174.900 0.119 0.000 1.170 5 G CA -0.662 44.522 45.100 0.139 0.000 0.943 5 G HN 0.478 nan 8.290 nan 0.000 0.483 6 I N 0.940 121.520 120.570 0.016 0.000 2.499 6 I HA 0.342 4.511 4.170 -0.001 0.000 0.288 6 I C -0.747 175.317 176.117 -0.087 0.000 1.048 6 I CA -0.580 60.656 61.300 -0.108 0.000 1.062 6 I CB 2.415 40.319 38.000 -0.160 0.000 1.238 6 I HN 0.191 nan 8.210 nan 0.000 0.426 7 I N 6.570 127.064 120.570 -0.127 0.000 2.330 7 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 7 I C -0.663 175.381 176.117 -0.122 0.000 1.001 7 I CA -0.729 60.521 61.300 -0.083 0.000 1.193 7 I CB 1.751 39.702 38.000 -0.081 0.000 1.345 7 I HN 0.324 nan 8.210 nan 0.000 0.461 8 L N 7.580 128.765 121.223 -0.064 0.000 2.259 8 L HA 0.551 4.891 4.340 -0.001 0.000 0.288 8 L C 0.412 177.253 176.870 -0.048 0.000 1.051 8 L CA 0.283 55.083 54.840 -0.068 0.000 0.824 8 L CB 0.885 42.927 42.059 -0.028 0.000 1.206 8 L HN 0.688 nan 8.230 nan 0.000 0.429 9 A N 3.999 126.752 122.820 -0.112 0.000 2.812 9 A HA 0.720 5.040 4.320 -0.001 0.000 0.294 9 A C 0.515 178.092 177.584 -0.010 0.000 1.014 9 A CA 0.153 52.120 52.037 -0.116 0.000 1.024 9 A CB -0.318 18.433 19.000 -0.415 0.000 1.162 9 A HN 0.774 nan 8.150 nan 0.000 0.511 10 G N -0.434 108.379 108.800 0.022 0.000 3.271 10 G HA2 0.732 4.691 3.960 -0.001 0.000 0.174 10 G HA3 0.732 4.691 3.960 -0.001 0.000 0.174 10 G C 0.533 175.469 174.900 0.061 0.000 1.385 10 G CA -0.271 44.867 45.100 0.063 0.000 0.979 10 G HN 1.771 nan 8.290 nan 0.000 0.610 11 G N -1.979 106.845 108.800 0.041 0.000 2.515 11 G HA2 0.311 4.271 3.960 -0.001 0.000 0.686 11 G HA3 0.311 4.271 3.960 -0.001 0.000 0.686 11 G C 0.942 175.846 174.900 0.008 0.000 1.274 11 G CA 0.529 45.643 45.100 0.024 0.000 0.874 11 G HN 1.670 nan 8.290 nan 0.000 0.631 12 S N -0.206 115.485 115.700 -0.015 0.000 2.372 12 S HA 0.147 4.616 4.470 -0.001 0.000 0.227 12 S C 2.886 177.433 174.600 -0.087 0.000 1.044 12 S CA 2.678 60.853 58.200 -0.041 0.000 1.050 12 S CB -0.579 62.590 63.200 -0.051 0.000 0.901 12 S HN 2.973 nan 8.310 nan 0.000 0.447 13 G N 0.480 109.209 108.800 -0.118 0.000 2.579 13 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.222 13 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.222 13 G C 1.229 175.827 174.900 -0.504 0.000 1.201 13 G CA 0.911 45.884 45.100 -0.212 0.000 0.710 13 G HN 0.681 nan 8.290 nan 0.000 0.516 14 T N 1.429 115.649 114.554 -0.556 0.000 2.714 14 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 14 T C 2.125 176.640 174.700 -0.307 0.000 1.036 14 T CA 2.382 64.126 62.100 -0.592 0.000 1.148 14 T CB -0.323 68.413 68.868 -0.220 0.000 0.856 14 T HN 0.778 nan 8.240 nan 0.000 0.462 15 R N 1.133 121.513 120.500 -0.200 0.000 2.096 15 R HA -0.085 4.254 4.340 -0.001 0.000 0.240 15 R C 1.941 178.165 176.300 -0.127 0.000 1.139 15 R CA 1.554 57.573 56.100 -0.134 0.000 0.952 15 R CB -0.505 29.715 30.300 -0.134 0.000 0.854 15 R HN 0.400 nan 8.270 nan 0.000 0.436 16 L N 0.766 121.910 121.223 -0.131 0.000 2.612 16 L HA 0.121 4.461 4.340 -0.001 0.000 0.230 16 L C 0.399 177.399 176.870 0.217 0.000 1.140 16 L CA -0.260 54.544 54.840 -0.059 0.000 0.896 16 L CB -0.371 41.662 42.059 -0.044 0.000 1.065 16 L HN 0.302 nan 8.230 nan 0.000 0.447 17 H N 1.216 120.319 119.070 0.056 0.000 2.690 17 H HA 0.059 4.615 4.556 -0.001 0.000 0.365 17 H C -1.129 174.257 175.328 0.097 0.000 1.142 17 H CA -1.610 54.478 56.048 0.068 0.000 1.417 17 H CB 0.938 30.721 29.762 0.035 0.000 1.446 17 H HN -0.035 nan 8.280 nan 0.000 0.599 18 P HA 0.009 nan 4.420 nan 0.000 0.249 18 P C 0.988 178.321 177.300 0.056 0.000 1.229 18 P CA 0.477 63.598 63.100 0.035 0.000 0.788 18 P CB 0.118 31.809 31.700 -0.015 0.000 1.072 19 A N 1.398 124.300 122.820 0.136 0.000 1.917 19 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 19 A C 2.007 179.656 177.584 0.108 0.000 1.182 19 A CA 2.527 54.628 52.037 0.107 0.000 0.633 19 A CB -1.688 17.421 19.000 0.182 0.000 0.819 19 A HN 0.402 nan 8.150 nan 0.000 0.448 20 T N -2.741 111.923 114.554 0.183 0.000 3.186 20 T HA 0.438 4.787 4.350 -0.001 0.000 0.257 20 T C 1.305 176.086 174.700 0.135 0.000 1.029 20 T CA 0.081 62.284 62.100 0.172 0.000 0.916 20 T CB -0.151 68.839 68.868 0.203 0.000 1.041 20 T HN 0.258 nan 8.240 nan 0.000 0.562 21 L N 0.410 121.613 121.223 -0.034 0.000 2.079 21 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 21 L C 2.913 179.739 176.870 -0.072 0.000 1.081 21 L CA 1.726 56.432 54.840 -0.223 0.000 0.752 21 L CB -0.399 41.496 42.059 -0.272 0.000 0.896 21 L HN 0.509 nan 8.230 nan 0.000 0.433 22 A N -1.244 121.555 122.820 -0.034 0.000 2.169 22 A HA 0.330 4.649 4.320 -0.001 0.000 0.210 22 A C 0.794 178.369 177.584 -0.015 0.000 1.168 22 A CA 0.232 52.252 52.037 -0.027 0.000 0.813 22 A CB 0.180 19.161 19.000 -0.032 0.000 0.861 22 A HN 0.286 nan 8.150 nan 0.000 0.481 23 I N -0.748 119.826 120.570 0.007 0.000 2.644 23 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 23 I C -0.001 176.136 176.117 0.033 0.000 1.180 23 I CA -0.581 60.718 61.300 -0.002 0.000 1.040 23 I CB 2.264 40.259 38.000 -0.008 0.000 1.255 23 I HN 0.026 nan 8.210 nan 0.000 0.422 24 S N 4.790 120.500 115.700 0.017 0.000 2.560 24 S HA 0.081 4.551 4.470 -0.001 0.000 0.284 24 S C 1.288 175.941 174.600 0.089 0.000 1.327 24 S CA -0.034 58.209 58.200 0.072 0.000 1.055 24 S CB 0.865 64.121 63.200 0.093 0.000 0.868 24 S HN 0.796 nan 8.310 nan 0.000 0.506 25 K N 2.645 123.111 120.400 0.109 0.000 2.059 25 K HA -0.236 4.083 4.320 -0.001 0.000 0.212 25 K C 1.669 178.352 176.600 0.139 0.000 1.050 25 K CA 2.241 58.590 56.287 0.104 0.000 0.927 25 K CB -0.268 32.281 32.500 0.082 0.000 0.714 25 K HN 0.764 nan 8.250 nan 0.000 0.447 26 Q N 0.264 120.200 119.800 0.226 0.000 2.515 26 Q HA 0.017 4.357 4.340 -0.001 0.000 0.212 26 Q C 1.458 177.663 176.000 0.342 0.000 0.970 26 Q CA 0.610 56.601 55.803 0.312 0.000 0.941 26 Q CB 0.165 29.122 28.738 0.365 0.000 0.998 26 Q HN 0.367 nan 8.270 nan 0.000 0.518 27 L N -0.592 120.736 121.223 0.176 0.000 2.529 27 L HA 0.168 4.508 4.340 -0.001 0.000 0.223 27 L C 0.209 177.100 176.870 0.034 0.000 1.113 27 L CA -0.196 54.668 54.840 0.041 0.000 0.861 27 L CB 0.019 41.989 42.059 -0.148 0.000 1.012 27 L HN 0.163 nan 8.230 nan 0.000 0.461 28 L N 1.728 122.986 121.223 0.059 0.000 2.456 28 L HA 0.155 4.495 4.340 -0.001 0.000 0.272 28 L C -2.058 174.840 176.870 0.046 0.000 1.189 28 L CA -1.767 53.097 54.840 0.041 0.000 0.846 28 L CB -0.081 42.010 42.059 0.052 0.000 1.111 28 L HN -0.193 nan 8.230 nan 0.000 0.475 29 P HA 0.106 nan 4.420 nan 0.000 0.279 29 P C -0.793 176.548 177.300 0.068 0.000 1.239 29 P CA -0.261 62.860 63.100 0.034 0.000 0.789 29 P CB 1.053 32.745 31.700 -0.013 0.000 0.933 30 V N 5.671 125.658 119.914 0.122 0.000 2.294 30 V HA 0.134 4.253 4.120 -0.001 0.000 0.272 30 V C 0.662 176.894 176.094 0.230 0.000 1.027 30 V CA 0.088 62.438 62.300 0.082 0.000 0.823 30 V CB -0.828 30.909 31.823 -0.144 0.000 1.030 30 V HN 0.694 nan 8.190 nan 0.000 0.457 31 Y N 4.587 124.909 120.300 0.037 0.000 2.749 31 Y HA -0.425 4.124 4.550 -0.000 0.000 0.477 31 Y C 1.295 177.224 175.900 0.049 0.000 1.115 31 Y CA 2.563 60.689 58.100 0.043 0.000 2.869 31 Y CB -0.938 37.553 38.460 0.052 0.000 1.077 31 Y HN 0.743 nan 8.280 nan 0.000 0.595 32 D N 0.932 121.245 120.400 -0.145 0.000 2.527 32 D HA 0.227 4.866 4.640 -0.001 0.000 0.224 32 D C -0.140 176.091 176.300 -0.116 0.000 1.217 32 D CA 0.528 54.350 54.000 -0.297 0.000 0.819 32 D CB 0.202 40.725 40.800 -0.463 0.000 1.061 32 D HN 0.726 nan 8.370 nan 0.000 0.515 33 K N -1.009 119.365 120.400 -0.044 0.000 2.597 33 K HA 0.519 4.838 4.320 -0.001 0.000 0.282 33 K C -3.474 173.026 176.600 -0.167 0.000 0.975 33 K CA -1.840 54.310 56.287 -0.227 0.000 0.867 33 K CB 1.328 33.680 32.500 -0.247 0.000 1.465 33 K HN -0.362 nan 8.250 nan 0.000 0.417 34 P HA -0.039 nan 4.420 nan 0.000 0.265 34 P C 0.537 177.915 177.300 0.129 0.000 1.193 34 P CA -0.239 62.766 63.100 -0.159 0.000 0.765 34 P CB 0.400 31.947 31.700 -0.255 0.000 0.823 35 M N 5.117 124.861 119.600 0.239 0.000 2.082 35 M HA -0.187 4.293 4.480 -0.001 0.000 0.258 35 M C 1.629 178.203 176.300 0.455 0.000 1.069 35 M CA 1.893 57.405 55.300 0.355 0.000 1.102 35 M CB -1.200 31.523 32.600 0.204 0.000 1.336 35 M HN 0.371 nan 8.290 nan 0.000 0.404 36 I N -0.563 120.247 120.570 0.400 0.000 2.423 36 I HA -0.324 3.845 4.170 -0.001 0.000 0.254 36 I C 1.410 177.807 176.117 0.468 0.000 1.151 36 I CA 1.178 62.723 61.300 0.408 0.000 1.421 36 I CB -0.240 38.017 38.000 0.427 0.000 1.079 36 I HN 0.321 nan 8.210 nan 0.000 0.431 37 Y N 0.151 120.589 120.300 0.229 0.000 2.315 37 Y HA -0.271 4.278 4.550 -0.001 0.000 0.288 37 Y C 2.135 178.057 175.900 0.037 0.000 1.154 37 Y CA 1.218 59.370 58.100 0.088 0.000 1.229 37 Y CB -1.218 37.188 38.460 -0.089 0.000 0.980 37 Y HN 0.274 nan 8.280 nan 0.000 0.540 38 Y N 0.028 120.527 120.300 0.331 0.000 2.092 38 Y HA -0.148 4.402 4.550 -0.001 0.000 0.282 38 Y C 0.066 176.125 175.900 0.265 0.000 1.126 38 Y CA 1.469 59.730 58.100 0.269 0.000 1.111 38 Y CB -2.112 36.477 38.460 0.214 0.000 0.987 38 Y HN 0.042 nan 8.280 nan 0.000 0.489 39 P HA -0.162 nan 4.420 nan 0.000 0.218 39 P C 1.819 179.262 177.300 0.238 0.000 1.149 39 P CA 1.229 64.519 63.100 0.317 0.000 0.817 39 P CB -0.020 31.836 31.700 0.260 0.000 0.785 40 L N 1.410 122.764 121.223 0.219 0.000 2.012 40 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 40 L C 2.656 179.623 176.870 0.162 0.000 1.073 40 L CA 2.740 57.684 54.840 0.173 0.000 0.748 40 L CB -1.665 40.502 42.059 0.179 0.000 0.891 40 L HN 0.039 nan 8.230 nan 0.000 0.431 41 S N -2.399 113.392 115.700 0.152 0.000 2.383 41 S HA -0.224 4.245 4.470 -0.001 0.000 0.229 41 S C 1.895 176.602 174.600 0.179 0.000 1.030 41 S CA 1.718 59.996 58.200 0.131 0.000 1.002 41 S CB -1.246 62.017 63.200 0.106 0.000 0.829 41 S HN 0.580 nan 8.310 nan 0.000 0.467 42 T N 3.015 117.714 114.554 0.242 0.000 2.708 42 T HA 0.067 4.416 4.350 -0.001 0.000 0.266 42 T C 1.730 176.495 174.700 0.110 0.000 1.037 42 T CA 1.624 63.864 62.100 0.234 0.000 1.146 42 T CB -0.561 68.495 68.868 0.312 0.000 0.865 42 T HN 0.350 nan 8.240 nan 0.000 0.435 43 L N 0.205 121.501 121.223 0.121 0.000 2.046 43 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 43 L C 2.706 179.679 176.870 0.170 0.000 1.077 43 L CA 1.353 56.257 54.840 0.107 0.000 0.747 43 L CB -0.573 41.542 42.059 0.094 0.000 0.896 43 L HN 0.330 nan 8.230 nan 0.000 0.432 44 M N -0.581 119.144 119.600 0.208 0.000 2.117 44 M HA -0.231 4.249 4.480 -0.001 0.000 0.262 44 M C 2.247 178.644 176.300 0.162 0.000 1.065 44 M CA 1.767 57.253 55.300 0.310 0.000 1.114 44 M CB -0.387 32.361 32.600 0.246 0.000 1.361 44 M HN 0.219 nan 8.290 nan 0.000 0.408 45 L N -0.307 120.954 121.223 0.063 0.000 2.275 45 L HA -0.096 4.244 4.340 -0.001 0.000 0.215 45 L C 2.441 179.302 176.870 -0.016 0.000 1.119 45 L CA 0.553 55.383 54.840 -0.016 0.000 0.790 45 L CB -0.611 41.437 42.059 -0.019 0.000 0.919 45 L HN 0.271 nan 8.230 nan 0.000 0.443 46 A N -0.527 122.313 122.820 0.034 0.000 2.238 46 A HA 0.307 4.626 4.320 -0.001 0.000 0.208 46 A C 1.739 179.419 177.584 0.160 0.000 1.177 46 A CA 0.695 52.778 52.037 0.077 0.000 0.804 46 A CB -0.406 18.702 19.000 0.179 0.000 0.823 46 A HN 0.491 nan 8.150 nan 0.000 0.482 47 G N -0.953 107.991 108.800 0.240 0.000 2.141 47 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 47 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 47 G C 0.039 175.149 174.900 0.349 0.000 0.982 47 G CA 0.219 45.544 45.100 0.374 0.000 0.662 47 G HN 0.471 nan 8.290 nan 0.000 0.527 48 I N 0.248 120.988 120.570 0.283 0.000 2.315 48 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 48 I C 1.469 177.609 176.117 0.040 0.000 1.006 48 I CA -0.668 60.708 61.300 0.126 0.000 1.265 48 I CB 1.264 39.334 38.000 0.116 0.000 1.387 48 I HN 0.068 nan 8.210 nan 0.000 0.475 49 R N 3.237 123.628 120.500 -0.180 0.000 2.250 49 R HA 0.118 4.458 4.340 -0.001 0.000 0.194 49 R C 0.358 176.579 176.300 -0.131 0.000 0.927 49 R CA 0.052 55.945 56.100 -0.345 0.000 1.052 49 R CB 0.465 30.355 30.300 -0.683 0.000 1.055 49 R HN 0.546 nan 8.270 nan 0.000 0.537 50 E N 1.874 122.045 120.200 -0.048 0.000 2.055 50 E HA 0.311 4.660 4.350 -0.001 0.000 0.274 50 E C -1.088 175.639 176.600 0.211 0.000 0.949 50 E CA -0.206 56.229 56.400 0.058 0.000 0.775 50 E CB 0.599 30.315 29.700 0.027 0.000 1.097 50 E HN 0.067 nan 8.360 nan 0.000 0.404 51 I N 4.739 125.386 120.570 0.128 0.000 2.582 51 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 51 I C -1.057 174.854 176.117 -0.342 0.000 1.066 51 I CA -1.203 60.099 61.300 0.005 0.000 1.053 51 I CB 1.879 39.863 38.000 -0.026 0.000 1.241 51 I HN 0.488 nan 8.210 nan 0.000 0.421 52 L N 7.643 128.451 121.223 -0.692 0.000 2.272 52 L HA 0.586 4.926 4.340 -0.001 0.000 0.289 52 L C -0.849 175.695 176.870 -0.542 0.000 1.032 52 L CA 0.052 54.335 54.840 -0.927 0.000 0.810 52 L CB 0.922 42.065 42.059 -1.527 0.000 1.205 52 L HN 0.393 nan 8.230 nan 0.000 0.422 53 I N 6.479 126.737 120.570 -0.519 0.000 2.321 53 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 53 I C -0.401 175.579 176.117 -0.228 0.000 0.998 53 I CA -0.224 60.869 61.300 -0.345 0.000 1.227 53 I CB 1.140 38.956 38.000 -0.307 0.000 1.368 53 I HN 0.507 nan 8.210 nan 0.000 0.466 54 I N 5.665 126.113 120.570 -0.203 0.000 2.378 54 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 54 I C 0.136 176.195 176.117 -0.096 0.000 0.992 54 I CA 0.108 61.333 61.300 -0.126 0.000 1.154 54 I CB 1.760 39.677 38.000 -0.137 0.000 1.315 54 I HN 0.557 nan 8.210 nan 0.000 0.448 55 S N 3.005 118.702 115.700 -0.006 0.000 2.880 55 S HA 0.557 5.027 4.470 -0.001 0.000 0.308 55 S C -0.291 174.360 174.600 0.085 0.000 1.195 55 S CA -0.426 57.807 58.200 0.055 0.000 0.866 55 S CB 1.541 64.847 63.200 0.175 0.000 1.254 55 S HN 0.706 nan 8.310 nan 0.000 0.571 56 T N 0.649 115.275 114.554 0.119 0.000 2.788 56 T HA 0.396 4.745 4.350 -0.001 0.000 0.287 56 T C -2.085 172.662 174.700 0.079 0.000 1.007 56 T CA -0.979 61.171 62.100 0.084 0.000 1.005 56 T CB 0.084 69.003 68.868 0.084 0.000 1.012 56 T HN 0.327 nan 8.240 nan 0.000 0.530 57 P HA -0.112 nan 4.420 nan 0.000 0.215 57 P C 1.690 179.014 177.300 0.041 0.000 1.153 57 P CA 1.125 64.250 63.100 0.042 0.000 0.853 57 P CB 0.038 31.756 31.700 0.030 0.000 0.788 58 Q N -0.771 119.054 119.800 0.042 0.000 2.172 58 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 58 Q C 1.167 177.186 176.000 0.032 0.000 0.964 58 Q CA 1.272 57.093 55.803 0.029 0.000 0.855 58 Q CB -0.173 28.582 28.738 0.029 0.000 0.918 58 Q HN 0.157 nan 8.270 nan 0.000 0.444 59 D N -0.927 119.519 120.400 0.078 0.000 2.301 59 D HA -0.015 4.624 4.640 -0.001 0.000 0.206 59 D C 1.597 178.016 176.300 0.199 0.000 0.979 59 D CA 0.741 54.799 54.000 0.097 0.000 0.874 59 D CB 0.095 41.018 40.800 0.206 0.000 0.968 59 D HN 0.176 nan 8.370 nan 0.000 0.510 60 T N 1.797 116.478 114.554 0.211 0.000 2.684 60 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 60 T C -0.880 173.874 174.700 0.090 0.000 1.036 60 T CA 1.243 63.483 62.100 0.234 0.000 1.148 60 T CB -1.115 67.843 68.868 0.150 0.000 0.863 60 T HN 0.159 nan 8.240 nan 0.000 0.436 61 P HA -0.038 nan 4.420 nan 0.000 0.218 61 P C 1.404 178.636 177.300 -0.113 0.000 1.148 61 P CA 1.137 64.186 63.100 -0.085 0.000 0.822 61 P CB -0.064 31.601 31.700 -0.058 0.000 0.784 62 R N -1.923 118.518 120.500 -0.099 0.000 2.093 62 R HA 0.013 4.352 4.340 -0.001 0.000 0.224 62 R C 2.193 178.361 176.300 -0.220 0.000 1.101 62 R CA 1.026 57.012 56.100 -0.189 0.000 0.979 62 R CB -0.726 29.405 30.300 -0.282 0.000 0.877 62 R HN 0.234 nan 8.270 nan 0.000 0.441 63 F N 1.076 121.010 119.950 -0.027 0.000 2.186 63 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 63 F C 2.783 178.527 175.800 -0.093 0.000 1.090 63 F CA 1.274 59.297 58.000 0.038 0.000 1.307 63 F CB -0.217 38.884 39.000 0.169 0.000 1.019 63 F HN 0.051 nan 8.300 nan 0.000 0.489 64 Q N 0.325 119.937 119.800 -0.313 0.000 2.124 64 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 64 Q C 2.117 177.953 176.000 -0.272 0.000 0.977 64 Q CA 1.685 57.042 55.803 -0.743 0.000 0.850 64 Q CB -0.079 28.115 28.738 -0.907 0.000 0.901 64 Q HN 0.494 nan 8.270 nan 0.000 0.429 65 Q N -0.203 119.490 119.800 -0.177 0.000 2.020 65 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 65 Q C 2.166 178.127 176.000 -0.065 0.000 0.982 65 Q CA 1.428 57.165 55.803 -0.110 0.000 0.838 65 Q CB -0.192 28.486 28.738 -0.101 0.000 0.899 65 Q HN 0.362 nan 8.270 nan 0.000 0.423 66 L N 0.104 121.310 121.223 -0.029 0.000 2.093 66 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 66 L C 1.615 178.515 176.870 0.051 0.000 1.085 66 L CA 1.731 56.591 54.840 0.033 0.000 0.755 66 L CB 0.007 42.118 42.059 0.087 0.000 0.904 66 L HN 0.154 nan 8.230 nan 0.000 0.435 67 L N -1.704 119.553 121.223 0.057 0.000 2.672 67 L HA 0.438 4.777 4.340 -0.001 0.000 0.236 67 L C 1.421 178.226 176.870 -0.109 0.000 1.092 67 L CA 0.141 54.962 54.840 -0.031 0.000 0.887 67 L CB -0.510 41.644 42.059 0.159 0.000 1.168 67 L HN 0.394 nan 8.230 nan 0.000 0.502 68 G N 2.138 110.920 108.800 -0.030 0.000 2.578 68 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.275 68 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.275 68 G C 0.331 175.283 174.900 0.086 0.000 1.271 68 G CA 0.471 45.555 45.100 -0.027 0.000 0.941 68 G HN 0.507 nan 8.290 nan 0.000 0.564 69 D N 0.349 120.767 120.400 0.030 0.000 2.349 69 D HA 0.350 4.989 4.640 -0.001 0.000 0.224 69 D C 1.878 178.178 176.300 0.000 0.000 1.029 69 D CA 1.427 55.464 54.000 0.061 0.000 0.879 69 D CB -0.366 40.459 40.800 0.042 0.000 0.906 69 D HN 2.220 nan 8.370 nan 0.000 0.528 70 G N 0.172 108.926 108.800 -0.076 0.000 2.225 70 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.254 70 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.254 70 G C 1.340 176.211 174.900 -0.048 0.000 0.988 70 G CA 1.031 46.076 45.100 -0.092 0.000 0.625 70 G HN 0.689 nan 8.290 nan 0.000 0.527 71 S N 0.916 116.591 115.700 -0.042 0.000 2.387 71 S HA -0.192 4.277 4.470 -0.001 0.000 0.230 71 S C 1.932 176.548 174.600 0.028 0.000 1.035 71 S CA 1.795 59.995 58.200 0.001 0.000 1.014 71 S CB -0.404 62.794 63.200 -0.004 0.000 0.836 71 S HN 0.460 nan 8.310 nan 0.000 0.466 72 N N 0.444 119.116 118.700 -0.046 0.000 2.348 72 N HA -0.057 4.683 4.740 -0.001 0.000 0.185 72 N C 0.265 175.930 175.510 0.257 0.000 1.019 72 N CA 1.062 54.118 53.050 0.010 0.000 0.880 72 N CB -0.353 38.048 38.487 -0.142 0.000 0.965 72 N HN 0.657 nan 8.380 nan 0.000 0.437 73 W N -0.299 121.055 121.300 0.091 0.000 2.966 73 W HA 0.468 5.128 4.660 0.001 0.000 0.406 73 W C 1.105 177.734 176.519 0.183 0.000 1.027 73 W CA -0.333 57.089 57.345 0.127 0.000 1.930 73 W CB -0.776 28.747 29.460 0.105 0.000 1.144 73 W HN 0.048 nan 8.180 nan 0.000 0.626 74 G N 1.077 110.066 108.800 0.316 0.000 2.153 74 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.252 74 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.252 74 G C 0.041 174.978 174.900 0.061 0.000 0.994 74 G CA 0.323 45.550 45.100 0.212 0.000 0.698 74 G HN 0.201 nan 8.290 nan 0.000 0.521 75 L N -0.605 120.678 121.223 0.100 0.000 2.331 75 L HA 0.726 5.066 4.340 -0.001 0.000 0.268 75 L C -0.274 176.588 176.870 -0.014 0.000 1.015 75 L CA -1.020 53.830 54.840 0.015 0.000 0.807 75 L CB 1.546 43.683 42.059 0.130 0.000 1.293 75 L HN 0.093 nan 8.230 nan 0.000 0.451 76 D N 1.645 122.027 120.400 -0.031 0.000 2.420 76 D HA 0.399 5.038 4.640 -0.001 0.000 0.255 76 D C -1.100 175.189 176.300 -0.018 0.000 1.185 76 D CA -0.244 53.748 54.000 -0.014 0.000 0.904 76 D CB 0.574 41.366 40.800 -0.013 0.000 1.102 76 D HN 0.252 nan 8.370 nan 0.000 0.534 77 L N 2.489 123.684 121.223 -0.046 0.000 2.307 77 L HA 0.508 4.848 4.340 -0.001 0.000 0.282 77 L C 0.545 177.268 176.870 -0.245 0.000 1.051 77 L CA -0.612 54.124 54.840 -0.173 0.000 0.804 77 L CB 1.510 43.474 42.059 -0.157 0.000 1.197 77 L HN 0.240 nan 8.230 nan 0.000 0.431 78 Q N 1.640 121.146 119.800 -0.490 0.000 2.484 78 Q HA 0.582 4.921 4.340 -0.001 0.000 0.285 78 Q C -1.826 173.662 176.000 -0.854 0.000 1.097 78 Q CA -0.832 54.717 55.803 -0.423 0.000 0.802 78 Q CB 3.076 31.683 28.738 -0.219 0.000 1.444 78 Q HN 0.370 nan 8.270 nan 0.000 0.429 79 Y N -0.500 119.736 120.300 -0.107 0.000 2.477 79 Y HA 0.782 5.332 4.550 -0.000 0.000 0.347 79 Y C -0.471 175.376 175.900 -0.088 0.000 0.981 79 Y CA -0.815 57.228 58.100 -0.095 0.000 1.033 79 Y CB 2.378 40.819 38.460 -0.032 0.000 1.245 79 Y HN 0.673 nan 8.280 nan 0.000 0.455 80 A N 1.440 124.278 122.820 0.030 0.000 2.572 80 A HA 0.828 5.148 4.320 -0.001 0.000 0.295 80 A C -1.794 175.803 177.584 0.021 0.000 1.072 80 A CA -0.761 51.282 52.037 0.011 0.000 0.691 80 A CB 1.202 20.174 19.000 -0.046 0.000 1.291 80 A HN 0.460 nan 8.150 nan 0.000 0.404 81 V N 1.217 121.146 119.914 0.024 0.000 2.539 81 V HA 0.471 4.590 4.120 -0.001 0.000 0.292 81 V C 0.223 176.323 176.094 0.010 0.000 1.045 81 V CA -0.329 61.988 62.300 0.028 0.000 0.945 81 V CB 1.561 33.404 31.823 0.033 0.000 0.993 81 V HN 0.894 nan 8.190 nan 0.000 0.464 82 Q N 5.400 125.207 119.800 0.012 0.000 2.425 82 Q HA 0.336 4.675 4.340 -0.001 0.000 0.254 82 Q C -2.009 174.000 176.000 0.015 0.000 1.032 82 Q CA -1.718 54.088 55.803 0.005 0.000 0.798 82 Q CB 1.950 30.686 28.738 -0.003 0.000 1.210 82 Q HN 0.470 nan 8.270 nan 0.000 0.491 83 P HA -0.077 nan 4.420 nan 0.000 0.220 83 P C -0.248 177.062 177.300 0.016 0.000 1.148 83 P CA 0.753 63.862 63.100 0.016 0.000 0.803 83 P CB 0.390 32.098 31.700 0.013 0.000 0.782 84 S N -1.482 114.225 115.700 0.013 0.000 2.536 84 S HA 0.446 4.916 4.470 -0.001 0.000 0.271 84 S C -2.934 171.672 174.600 0.010 0.000 1.134 84 S CA -1.784 56.423 58.200 0.012 0.000 0.897 84 S CB 1.220 64.425 63.200 0.010 0.000 1.094 84 S HN -0.218 nan 8.310 nan 0.000 0.473 85 P HA 0.309 nan 4.420 nan 0.000 0.237 85 P C -0.618 176.687 177.300 0.008 0.000 1.788 85 P CA -0.118 62.988 63.100 0.009 0.000 1.061 85 P CB -0.151 31.554 31.700 0.009 0.000 1.967 86 D N 1.146 121.551 120.400 0.008 0.000 2.328 86 D HA 0.270 4.909 4.640 -0.001 0.000 0.221 86 D C 1.209 177.516 176.300 0.011 0.000 1.072 86 D CA 0.676 54.681 54.000 0.008 0.000 0.850 86 D CB 0.366 41.170 40.800 0.007 0.000 0.922 86 D HN 0.421 nan 8.370 nan 0.000 0.516 87 G N -0.352 108.456 108.800 0.014 0.000 2.316 87 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.468 87 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.468 87 G C 0.392 175.305 174.900 0.021 0.000 1.523 87 G CA -0.868 44.244 45.100 0.020 0.000 0.972 87 G HN 0.083 nan 8.290 nan 0.000 0.667 88 L N 0.829 122.071 121.223 0.032 0.000 2.083 88 L HA -0.017 4.323 4.340 -0.001 0.000 0.209 88 L C 3.152 180.039 176.870 0.029 0.000 1.083 88 L CA 1.997 56.857 54.840 0.032 0.000 0.752 88 L CB -0.496 41.596 42.059 0.054 0.000 0.899 88 L HN 0.826 nan 8.230 nan 0.000 0.433 89 A N -0.857 121.995 122.820 0.053 0.000 2.121 89 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 89 A C 2.192 179.842 177.584 0.110 0.000 1.154 89 A CA 0.866 52.977 52.037 0.125 0.000 0.679 89 A CB -0.360 18.678 19.000 0.065 0.000 0.795 89 A HN 0.437 nan 8.150 nan 0.000 0.458 90 Q N -0.696 119.125 119.800 0.035 0.000 2.297 90 Q HA -0.172 4.167 4.340 -0.001 0.000 0.208 90 Q C 2.282 178.257 176.000 -0.042 0.000 0.981 90 Q CA 0.990 56.799 55.803 0.010 0.000 0.876 90 Q CB -0.324 28.413 28.738 -0.003 0.000 0.921 90 Q HN 0.740 nan 8.270 nan 0.000 0.446 91 A N 0.040 122.780 122.820 -0.133 0.000 1.978 91 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 91 A C 1.569 178.899 177.584 -0.422 0.000 1.170 91 A CA 1.209 53.055 52.037 -0.319 0.000 0.636 91 A CB -0.692 18.019 19.000 -0.481 0.000 0.810 91 A HN 0.370 nan 8.150 nan 0.000 0.448 92 F N -0.331 119.603 119.950 -0.027 0.000 2.367 92 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 92 F C 1.997 177.790 175.800 -0.012 0.000 1.094 92 F CA 0.617 58.602 58.000 -0.025 0.000 1.409 92 F CB -0.202 38.747 39.000 -0.085 0.000 1.064 92 F HN 0.106 nan 8.300 nan 0.000 0.528 93 L N -0.322 120.959 121.223 0.097 0.000 2.023 93 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 93 L C 2.321 179.210 176.870 0.031 0.000 1.073 93 L CA 1.285 56.159 54.840 0.057 0.000 0.745 93 L CB -0.739 41.343 42.059 0.037 0.000 0.900 93 L HN 0.089 nan 8.230 nan 0.000 0.435 94 I N 0.383 120.951 120.570 -0.004 0.000 2.208 94 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 94 I C 2.187 178.302 176.117 -0.002 0.000 1.097 94 I CA 1.613 62.904 61.300 -0.015 0.000 1.363 94 I CB -0.633 37.339 38.000 -0.048 0.000 1.051 94 I HN 0.285 nan 8.210 nan 0.000 0.413 95 G N -0.295 108.500 108.800 -0.008 0.000 3.181 95 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.219 95 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.219 95 G C 1.267 176.265 174.900 0.163 0.000 1.182 95 G CA -0.034 45.109 45.100 0.073 0.000 0.791 95 G HN 0.428 nan 8.290 nan 0.000 0.537 96 E N 1.410 121.679 120.200 0.115 0.000 2.038 96 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 96 E C 2.660 179.316 176.600 0.093 0.000 1.000 96 E CA 1.860 58.324 56.400 0.107 0.000 0.803 96 E CB -0.133 29.611 29.700 0.073 0.000 0.750 96 E HN 0.460 nan 8.360 nan 0.000 0.448 97 S N -0.124 115.630 115.700 0.090 0.000 2.368 97 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 97 S C 1.978 176.633 174.600 0.093 0.000 1.029 97 S CA 0.959 59.203 58.200 0.073 0.000 0.988 97 S CB -0.788 62.451 63.200 0.065 0.000 0.838 97 S HN 0.471 nan 8.310 nan 0.000 0.462 98 F N 2.576 122.526 119.950 -0.000 0.000 2.095 98 F HA -0.031 4.495 4.527 -0.001 0.000 0.298 98 F C 1.935 177.738 175.800 0.005 0.000 1.104 98 F CA 1.519 59.514 58.000 -0.008 0.000 1.232 98 F CB -0.458 38.526 39.000 -0.027 0.000 0.987 98 F HN 0.179 nan 8.300 nan 0.000 0.475 99 I N -0.033 120.496 120.570 -0.070 0.000 2.252 99 I HA -0.073 4.097 4.170 -0.001 0.000 0.245 99 I C 2.048 178.087 176.117 -0.130 0.000 1.102 99 I CA 0.918 62.133 61.300 -0.143 0.000 1.385 99 I CB -1.330 36.721 38.000 0.086 0.000 1.064 99 I HN 0.491 nan 8.210 nan 0.000 0.414 100 G N 1.352 110.117 108.800 -0.058 0.000 2.583 100 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.292 100 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.292 100 G C 0.319 175.202 174.900 -0.028 0.000 1.203 100 G CA 0.427 45.498 45.100 -0.049 0.000 0.987 100 G HN 0.357 nan 8.290 nan 0.000 0.554 101 N N 2.345 121.025 118.700 -0.034 0.000 2.321 101 N HA 0.229 4.969 4.740 -0.001 0.000 0.242 101 N C -0.463 175.038 175.510 -0.015 0.000 1.141 101 N CA 0.197 53.237 53.050 -0.016 0.000 0.864 101 N CB 0.323 38.801 38.487 -0.014 0.000 1.100 101 N HN 0.469 nan 8.380 nan 0.000 0.510 102 D N 0.225 120.609 120.400 -0.028 0.000 2.387 102 D HA 0.334 4.973 4.640 -0.001 0.000 0.255 102 D C 0.872 177.186 176.300 0.023 0.000 1.081 102 D CA -0.425 53.563 54.000 -0.020 0.000 0.994 102 D CB 1.828 42.588 40.800 -0.067 0.000 1.127 102 D HN -0.085 nan 8.370 nan 0.000 0.513 103 L N 0.270 121.517 121.223 0.041 0.000 2.476 103 L HA 0.290 4.630 4.340 -0.001 0.000 0.255 103 L C 0.928 177.864 176.870 0.110 0.000 1.218 103 L CA 0.048 54.941 54.840 0.088 0.000 0.819 103 L CB 0.427 42.540 42.059 0.091 0.000 1.119 103 L HN 0.457 nan 8.230 nan 0.000 0.485 104 S N -0.391 115.414 115.700 0.174 0.000 2.671 104 S HA 0.925 5.395 4.470 -0.001 0.000 0.277 104 S C -1.093 173.602 174.600 0.158 0.000 1.165 104 S CA -0.560 57.762 58.200 0.204 0.000 0.822 104 S CB 2.054 65.453 63.200 0.332 0.000 1.150 104 S HN 0.867 nan 8.310 nan 0.000 0.479 105 A N 0.172 123.043 122.820 0.086 0.000 2.520 105 A HA 0.812 5.131 4.320 -0.001 0.000 0.298 105 A C -1.744 175.863 177.584 0.038 0.000 1.051 105 A CA -0.640 51.303 52.037 -0.157 0.000 0.690 105 A CB 1.594 20.187 19.000 -0.679 0.000 1.281 105 A HN 1.411 nan 8.150 nan 0.000 0.402 106 L N 2.204 123.506 121.223 0.131 0.000 2.385 106 L HA 0.865 5.205 4.340 -0.001 0.000 0.273 106 L C -1.231 175.760 176.870 0.202 0.000 0.990 106 L CA -0.596 54.372 54.840 0.214 0.000 0.821 106 L CB 1.798 44.113 42.059 0.426 0.000 1.279 106 L HN 0.878 nan 8.230 nan 0.000 0.412 107 V N 5.733 125.727 119.914 0.133 0.000 2.876 107 V HA 0.567 4.686 4.120 -0.001 0.000 0.312 107 V C -0.688 175.514 176.094 0.179 0.000 1.085 107 V CA -0.767 61.628 62.300 0.159 0.000 0.945 107 V CB 2.314 34.212 31.823 0.126 0.000 1.017 107 V HN 0.756 nan 8.190 nan 0.000 0.428 108 L N 4.891 126.254 121.223 0.233 0.000 2.371 108 L HA 0.414 4.754 4.340 -0.001 0.000 0.272 108 L C 1.760 178.728 176.870 0.163 0.000 1.124 108 L CA 0.353 55.312 54.840 0.200 0.000 0.816 108 L CB 1.136 43.346 42.059 0.251 0.000 1.129 108 L HN 0.846 nan 8.230 nan 0.000 0.448 109 G N 0.809 109.673 108.800 0.107 0.000 2.509 109 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 109 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 109 G C 0.662 175.644 174.900 0.137 0.000 1.124 109 G CA 0.554 45.712 45.100 0.097 0.000 0.776 109 G HN 0.857 nan 8.290 nan 0.000 0.547 110 D N -0.987 119.486 120.400 0.121 0.000 2.462 110 D HA 0.045 4.685 4.640 -0.001 0.000 0.221 110 D C 0.076 176.404 176.300 0.046 0.000 1.173 110 D CA -0.568 53.483 54.000 0.084 0.000 0.831 110 D CB -0.664 40.169 40.800 0.055 0.000 1.001 110 D HN 0.121 nan 8.370 nan 0.000 0.499 111 N N 0.840 119.603 118.700 0.104 0.000 2.419 111 N HA 0.328 5.068 4.740 -0.001 0.000 0.277 111 N C -1.166 174.340 175.510 -0.006 0.000 1.006 111 N CA -0.537 52.543 53.050 0.050 0.000 0.923 111 N CB 2.016 40.646 38.487 0.239 0.000 1.140 111 N HN 0.125 nan 8.380 nan 0.000 0.488 112 L N 4.325 125.420 121.223 -0.213 0.000 2.316 112 L HA 0.434 4.774 4.340 -0.001 0.000 0.280 112 L C -1.442 175.285 176.870 -0.238 0.000 1.006 112 L CA -0.684 54.076 54.840 -0.134 0.000 0.836 112 L CB 0.390 42.290 42.059 -0.265 0.000 1.221 112 L HN 0.490 nan 8.230 nan 0.000 0.418 113 Y N 4.120 124.474 120.300 0.090 0.000 2.420 113 Y HA 0.552 5.102 4.550 -0.001 0.000 0.334 113 Y C -0.845 175.021 175.900 -0.056 0.000 1.094 113 Y CA -0.418 57.620 58.100 -0.104 0.000 1.126 113 Y CB 1.776 39.992 38.460 -0.407 0.000 1.217 113 Y HN 0.454 nan 8.280 nan 0.000 0.462 114 Y N 0.531 120.779 120.300 -0.086 0.000 2.436 114 Y HA 0.656 5.205 4.550 -0.001 0.000 0.327 114 Y C -0.482 175.508 175.900 0.150 0.000 1.138 114 Y CA -0.691 57.427 58.100 0.031 0.000 1.042 114 Y CB 1.984 40.555 38.460 0.185 0.000 1.302 114 Y HN 0.783 nan 8.280 nan 0.000 0.439 115 G N 2.520 111.090 108.800 -0.384 0.000 2.325 115 G HA2 0.237 4.196 3.960 -0.001 0.000 0.297 115 G HA3 0.237 4.196 3.960 -0.001 0.000 0.297 115 G C -2.197 172.598 174.900 -0.174 0.000 1.448 115 G CA -1.163 43.827 45.100 -0.183 0.000 0.838 115 G HN 0.898 nan 8.290 nan 0.000 0.579 116 H N 0.541 119.455 119.070 -0.259 0.000 2.928 116 H HA 0.394 4.949 4.556 -0.001 0.000 0.338 116 H C 0.668 175.968 175.328 -0.046 0.000 1.047 116 H CA 1.878 57.848 56.048 -0.130 0.000 1.435 116 H CB 0.602 30.294 29.762 -0.116 0.000 1.428 116 H HN 0.578 nan 8.280 nan 0.000 0.590 117 D N 2.999 123.037 120.400 -0.604 0.000 3.041 117 D HA -0.264 4.376 4.640 -0.001 0.000 0.220 117 D C 0.803 177.146 176.300 0.072 0.000 1.157 117 D CA 0.838 54.639 54.000 -0.331 0.000 0.876 117 D CB -1.670 38.891 40.800 -0.397 0.000 1.107 117 D HN 0.471 nan 8.370 nan 0.000 0.422 118 F N 1.040 121.035 119.950 0.075 0.000 2.216 118 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 118 F C 2.308 178.081 175.800 -0.044 0.000 1.085 118 F CA 2.360 60.419 58.000 0.098 0.000 1.326 118 F CB -0.476 38.581 39.000 0.095 0.000 1.027 118 F HN 0.406 nan 8.300 nan 0.000 0.497 119 H N -1.376 117.640 119.070 -0.091 0.000 2.421 119 H HA -0.055 4.500 4.556 -0.001 0.000 0.298 119 H C 1.787 177.004 175.328 -0.184 0.000 1.087 119 H CA 1.796 57.722 56.048 -0.203 0.000 1.330 119 H CB -0.827 28.862 29.762 -0.121 0.000 1.388 119 H HN 0.415 nan 8.280 nan 0.000 0.526 120 E N 0.276 119.954 120.200 -0.870 0.000 2.106 120 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 120 E C 2.060 178.476 176.600 -0.307 0.000 0.984 120 E CA 0.884 56.932 56.400 -0.587 0.000 0.806 120 E CB -0.048 29.367 29.700 -0.476 0.000 0.750 120 E HN 0.362 nan 8.360 nan 0.000 0.458 121 L N 1.135 122.221 121.223 -0.229 0.000 2.017 121 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 121 L C 2.086 178.793 176.870 -0.271 0.000 1.073 121 L CA 1.556 56.295 54.840 -0.168 0.000 0.745 121 L CB -0.303 41.682 42.059 -0.124 0.000 0.894 121 L HN 0.108 nan 8.230 nan 0.000 0.432 122 L N -1.074 119.878 121.223 -0.452 0.000 2.017 122 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 122 L C 2.560 179.214 176.870 -0.360 0.000 1.073 122 L CA 1.351 55.914 54.840 -0.460 0.000 0.745 122 L CB -1.513 40.241 42.059 -0.508 0.000 0.894 122 L HN 0.441 nan 8.230 nan 0.000 0.432 123 G N -0.041 108.598 108.800 -0.269 0.000 2.469 123 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.219 123 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.219 123 G C 1.802 176.581 174.900 -0.202 0.000 1.150 123 G CA 1.198 46.185 45.100 -0.189 0.000 0.763 123 G HN 0.518 nan 8.290 nan 0.000 0.561 124 S N 1.085 116.658 115.700 -0.212 0.000 2.383 124 S HA 0.177 4.647 4.470 -0.001 0.000 0.227 124 S C 2.585 177.034 174.600 -0.252 0.000 1.026 124 S CA 1.478 59.566 58.200 -0.187 0.000 0.981 124 S CB -0.425 62.686 63.200 -0.147 0.000 0.818 124 S HN 0.603 nan 8.310 nan 0.000 0.472 125 A N 1.356 123.945 122.820 -0.386 0.000 1.897 125 A HA 0.072 4.391 4.320 -0.001 0.000 0.215 125 A C 2.419 179.648 177.584 -0.591 0.000 1.181 125 A CA 1.600 53.281 52.037 -0.592 0.000 0.620 125 A CB -1.321 17.089 19.000 -0.985 0.000 0.821 125 A HN 0.543 nan 8.150 nan 0.000 0.443 126 S N -0.612 114.751 115.700 -0.562 0.000 2.399 126 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 126 S C 2.045 176.597 174.600 -0.080 0.000 1.022 126 S CA 1.664 59.746 58.200 -0.195 0.000 0.983 126 S CB -0.318 62.846 63.200 -0.059 0.000 0.803 126 S HN 0.696 nan 8.310 nan 0.000 0.480 127 Q N 0.052 119.782 119.800 -0.116 0.000 2.378 127 Q HA 0.101 4.441 4.340 -0.001 0.000 0.205 127 Q C 0.283 176.248 176.000 -0.059 0.000 0.954 127 Q CA 0.340 56.103 55.803 -0.067 0.000 0.901 127 Q CB 0.079 28.775 28.738 -0.070 0.000 0.981 127 Q HN 0.378 nan 8.270 nan 0.000 0.483 128 R N 1.728 122.176 120.500 -0.087 0.000 2.402 128 R HA 0.007 4.346 4.340 -0.001 0.000 0.331 128 R C 0.788 177.070 176.300 -0.029 0.000 1.040 128 R CA -0.042 56.017 56.100 -0.069 0.000 0.980 128 R CB 0.431 30.666 30.300 -0.107 0.000 0.967 128 R HN 0.188 nan 8.270 nan 0.000 0.440 129 Q N 0.661 120.454 119.800 -0.012 0.000 2.432 129 Q HA 0.022 4.362 4.340 -0.001 0.000 0.205 129 Q C 0.173 176.186 176.000 0.022 0.000 0.945 129 Q CA 0.885 56.694 55.803 0.010 0.000 0.924 129 Q CB 0.699 29.443 28.738 0.010 0.000 1.016 129 Q HN 0.468 nan 8.270 nan 0.000 0.503 130 T N 0.015 114.576 114.554 0.013 0.000 2.863 130 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 130 T C 0.288 175.005 174.700 0.028 0.000 1.009 130 T CA 0.104 62.224 62.100 0.034 0.000 0.989 130 T CB 1.955 70.838 68.868 0.025 0.000 1.004 130 T HN 0.420 nan 8.240 nan 0.000 0.455 131 G N 1.570 110.425 108.800 0.092 0.000 2.598 131 G HA2 0.268 4.227 3.960 -0.001 0.000 0.244 131 G HA3 0.268 4.227 3.960 -0.001 0.000 0.244 131 G C -0.345 174.415 174.900 -0.233 0.000 1.302 131 G CA -0.185 44.958 45.100 0.072 0.000 0.903 131 G HN 1.334 nan 8.290 nan 0.000 0.575 132 A N -1.284 121.236 122.820 -0.501 0.000 2.469 132 A HA 0.933 5.252 4.320 -0.001 0.000 0.299 132 A C -0.107 177.239 177.584 -0.397 0.000 1.098 132 A CA 0.667 52.322 52.037 -0.638 0.000 0.737 132 A CB 1.887 20.193 19.000 -1.157 0.000 1.312 132 A HN 1.894 nan 8.150 nan 0.000 0.414 133 S N -0.380 115.092 115.700 -0.380 0.000 2.538 133 S HA 0.718 5.187 4.470 -0.001 0.000 0.288 133 S C -0.355 173.974 174.600 -0.451 0.000 1.108 133 S CA -0.298 57.662 58.200 -0.399 0.000 0.971 133 S CB 1.508 64.444 63.200 -0.439 0.000 1.041 133 S HN 1.714 nan 8.310 nan 0.000 0.483 134 V N -0.128 119.459 119.914 -0.546 0.000 3.158 134 V HA 0.855 4.974 4.120 -0.001 0.000 0.311 134 V C -1.687 173.858 176.094 -0.916 0.000 1.181 134 V CA -1.048 60.922 62.300 -0.549 0.000 1.054 134 V CB 1.385 33.122 31.823 -0.143 0.000 1.085 134 V HN 0.683 nan 8.190 nan 0.000 0.446 135 F N 0.397 120.263 119.950 -0.141 0.000 2.532 135 F HA 0.899 5.425 4.527 -0.001 0.000 0.321 135 F C 0.436 176.194 175.800 -0.070 0.000 1.089 135 F CA -0.363 57.564 58.000 -0.121 0.000 0.926 135 F CB 2.151 41.025 39.000 -0.211 0.000 1.168 135 F HN 0.886 nan 8.300 nan 0.000 0.459 136 A N 2.627 125.575 122.820 0.213 0.000 2.318 136 A HA 0.712 5.031 4.320 -0.001 0.000 0.324 136 A C -2.130 175.743 177.584 0.481 0.000 1.170 136 A CA -0.592 51.636 52.037 0.319 0.000 0.810 136 A CB 0.660 19.902 19.000 0.404 0.000 1.198 136 A HN 0.734 nan 8.150 nan 0.000 0.484 137 Y N 2.389 122.879 120.300 0.315 0.000 2.386 137 Y HA 0.327 4.876 4.550 -0.001 0.000 0.334 137 Y C -0.064 175.951 175.900 0.192 0.000 1.002 137 Y CA -0.626 57.650 58.100 0.292 0.000 1.068 137 Y CB 1.239 39.801 38.460 0.170 0.000 1.203 137 Y HN 0.812 nan 8.280 nan 0.000 0.443 138 H N 5.780 124.654 119.070 -0.327 0.000 2.929 138 H HA 0.469 5.025 4.556 -0.001 0.000 0.317 138 H C -0.819 174.320 175.328 -0.314 0.000 1.031 138 H CA 0.768 56.425 56.048 -0.651 0.000 1.466 138 H CB 0.489 29.847 29.762 -0.673 0.000 1.482 138 H HN 0.613 nan 8.280 nan 0.000 0.561 139 V N 3.357 123.132 119.914 -0.232 0.000 3.102 139 V HA 0.198 4.317 4.120 -0.001 0.000 0.312 139 V C 0.823 176.899 176.094 -0.030 0.000 1.135 139 V CA -0.987 61.325 62.300 0.020 0.000 1.022 139 V CB 1.721 33.618 31.823 0.124 0.000 1.056 139 V HN 0.622 nan 8.190 nan 0.000 0.436 140 L N 1.265 122.522 121.223 0.057 0.000 2.109 140 L HA 0.211 4.551 4.340 -0.001 0.000 0.207 140 L C 0.981 177.875 176.870 0.040 0.000 1.086 140 L CA 2.122 56.991 54.840 0.049 0.000 0.760 140 L CB -0.340 41.751 42.059 0.054 0.000 0.910 140 L HN 1.039 nan 8.230 nan 0.000 0.437 141 D N -1.567 118.881 120.400 0.079 0.000 2.634 141 D HA 0.207 4.847 4.640 -0.001 0.000 0.318 141 D C -2.032 174.363 176.300 0.158 0.000 1.226 141 D CA -2.120 51.933 54.000 0.089 0.000 0.899 141 D CB 0.152 40.996 40.800 0.074 0.000 1.025 141 D HN 0.202 nan 8.370 nan 0.000 0.501 142 P HA -0.199 nan 4.420 nan 0.000 0.220 142 P C 1.330 178.736 177.300 0.177 0.000 1.148 142 P CA 1.063 64.276 63.100 0.189 0.000 0.803 142 P CB 0.311 32.055 31.700 0.074 0.000 0.782 143 E N 1.355 121.609 120.200 0.090 0.000 2.331 143 E HA -0.199 4.151 4.350 -0.001 0.000 0.199 143 E C 1.564 178.164 176.600 -0.001 0.000 1.008 143 E CA 0.967 57.395 56.400 0.046 0.000 0.843 143 E CB -0.778 28.935 29.700 0.021 0.000 0.761 143 E HN 0.321 nan 8.360 nan 0.000 0.507 144 R N -0.780 119.688 120.500 -0.053 0.000 2.313 144 R HA 0.140 4.479 4.340 -0.001 0.000 0.199 144 R C 0.083 176.074 176.300 -0.515 0.000 0.958 144 R CA 0.400 56.309 56.100 -0.318 0.000 1.047 144 R CB 0.102 30.070 30.300 -0.553 0.000 0.955 144 R HN 0.192 nan 8.270 nan 0.000 0.481 145 Y N -1.578 118.782 120.300 0.100 0.000 2.698 145 Y HA 0.430 4.979 4.550 -0.001 0.000 0.332 145 Y C 0.829 176.807 175.900 0.129 0.000 1.119 145 Y CA -1.367 56.822 58.100 0.149 0.000 1.109 145 Y CB 0.890 39.483 38.460 0.222 0.000 1.308 145 Y HN -0.128 nan 8.280 nan 0.000 0.499 146 G N 0.681 109.698 108.800 0.362 0.000 2.365 146 G HA2 0.438 4.397 3.960 -0.001 0.000 0.249 146 G HA3 0.438 4.397 3.960 -0.001 0.000 0.249 146 G C -1.248 173.784 174.900 0.221 0.000 1.288 146 G CA -0.129 45.115 45.100 0.240 0.000 0.887 146 G HN 0.318 nan 8.290 nan 0.000 0.524 147 V N 2.812 122.813 119.914 0.145 0.000 2.540 147 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 147 V C -0.122 175.995 176.094 0.038 0.000 1.035 147 V CA -0.881 61.487 62.300 0.114 0.000 0.873 147 V CB 1.707 33.589 31.823 0.098 0.000 0.992 147 V HN 0.588 nan 8.190 nan 0.000 0.428 148 V N 4.514 124.426 119.914 -0.005 0.000 2.417 148 V HA 0.550 4.669 4.120 -0.001 0.000 0.291 148 V C -0.175 175.718 176.094 -0.334 0.000 1.024 148 V CA -0.225 61.956 62.300 -0.199 0.000 0.861 148 V CB 1.645 33.296 31.823 -0.287 0.000 0.985 148 V HN 1.034 nan 8.190 nan 0.000 0.436 149 E N 5.362 125.359 120.200 -0.340 0.000 2.216 149 E HA 0.472 4.821 4.350 -0.001 0.000 0.279 149 E C -1.562 174.773 176.600 -0.443 0.000 0.997 149 E CA -0.520 55.727 56.400 -0.254 0.000 0.817 149 E CB 1.193 30.838 29.700 -0.092 0.000 1.096 149 E HN 0.629 nan 8.360 nan 0.000 0.393 150 F N 2.319 122.275 119.950 0.011 0.000 2.507 150 F HA 0.219 4.745 4.527 -0.001 0.000 0.327 150 F C 0.615 176.414 175.800 -0.002 0.000 1.068 150 F CA -0.913 57.075 58.000 -0.019 0.000 0.965 150 F CB 1.114 40.074 39.000 -0.067 0.000 1.192 150 F HN 0.486 nan 8.300 nan 0.000 0.476 151 D N -0.009 120.498 120.400 0.179 0.000 2.447 151 D HA 0.089 4.729 4.640 -0.001 0.000 0.265 151 D C 0.538 176.895 176.300 0.095 0.000 1.250 151 D CA -0.364 53.699 54.000 0.103 0.000 1.046 151 D CB 0.330 41.170 40.800 0.067 0.000 1.095 151 D HN 0.616 nan 8.370 nan 0.000 0.555 152 Q N -0.904 118.933 119.800 0.061 0.000 2.291 152 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 152 Q C 1.778 177.792 176.000 0.024 0.000 0.976 152 Q CA 1.288 57.117 55.803 0.043 0.000 0.875 152 Q CB -0.229 28.529 28.738 0.033 0.000 0.927 152 Q HN 0.733 nan 8.270 nan 0.000 0.450 153 G N -0.599 108.216 108.800 0.025 0.000 2.985 153 G HA2 0.213 4.173 3.960 -0.001 0.000 0.209 153 G HA3 0.213 4.173 3.960 -0.001 0.000 0.209 153 G C 0.870 175.764 174.900 -0.010 0.000 1.165 153 G CA 0.287 45.391 45.100 0.007 0.000 0.776 153 G HN 0.450 nan 8.290 nan 0.000 0.541 154 G N -0.252 108.546 108.800 -0.004 0.000 2.157 154 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 154 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 154 G C 0.333 175.259 174.900 0.043 0.000 0.979 154 G CA 0.431 45.483 45.100 -0.079 0.000 0.650 154 G HN 0.750 nan 8.290 nan 0.000 0.529 155 K N 0.848 121.328 120.400 0.133 0.000 2.201 155 K HA 0.725 5.044 4.320 -0.001 0.000 0.278 155 K C 0.742 177.492 176.600 0.250 0.000 1.027 155 K CA -0.030 56.354 56.287 0.161 0.000 0.909 155 K CB 0.971 33.514 32.500 0.073 0.000 1.062 155 K HN 0.668 nan 8.250 nan 0.000 0.465 156 A N 4.805 127.760 122.820 0.226 0.000 2.520 156 A HA 0.181 4.500 4.320 -0.001 0.000 0.245 156 A C 0.861 178.418 177.584 -0.045 0.000 1.072 156 A CA -0.054 51.953 52.037 -0.051 0.000 0.761 156 A CB -0.482 18.459 19.000 -0.100 0.000 1.004 156 A HN 0.917 nan 8.150 nan 0.000 0.499 157 I N -0.050 120.465 120.570 -0.092 0.000 4.592 157 I HA 0.310 4.480 4.170 -0.001 0.000 0.329 157 I C 0.378 176.464 176.117 -0.053 0.000 1.309 157 I CA 0.424 61.697 61.300 -0.045 0.000 1.243 157 I CB 0.218 38.211 38.000 -0.012 0.000 1.241 157 I HN 0.565 nan 8.210 nan 0.000 0.434 158 S N 0.807 116.453 115.700 -0.090 0.000 2.565 158 S HA 0.745 5.214 4.470 -0.001 0.000 0.269 158 S C -1.309 173.248 174.600 -0.072 0.000 1.153 158 S CA -0.744 57.420 58.200 -0.059 0.000 0.835 158 S CB 2.034 65.214 63.200 -0.034 0.000 1.122 158 S HN 0.214 nan 8.310 nan 0.000 0.462 159 L N 1.331 122.537 121.223 -0.029 0.000 2.386 159 L HA 0.734 5.073 4.340 -0.001 0.000 0.271 159 L C -0.869 176.011 176.870 0.016 0.000 0.993 159 L CA -0.551 54.286 54.840 -0.006 0.000 0.819 159 L CB 2.046 44.115 42.059 0.017 0.000 1.294 159 L HN 0.696 nan 8.230 nan 0.000 0.414 160 E N 1.847 122.066 120.200 0.032 0.000 2.275 160 E HA 0.251 4.601 4.350 -0.001 0.000 0.270 160 E C -1.359 175.278 176.600 0.062 0.000 0.882 160 E CA -0.804 55.620 56.400 0.039 0.000 0.758 160 E CB 2.929 32.648 29.700 0.032 0.000 1.195 160 E HN 0.364 nan 8.360 nan 0.000 0.419 161 E N 2.402 122.638 120.200 0.059 0.000 2.180 161 E HA 0.089 4.439 4.350 -0.001 0.000 0.283 161 E C -0.749 175.885 176.600 0.056 0.000 1.061 161 E CA -0.063 56.380 56.400 0.071 0.000 0.861 161 E CB 0.192 29.928 29.700 0.061 0.000 1.056 161 E HN 0.350 nan 8.360 nan 0.000 0.407 162 K N 3.943 124.381 120.400 0.064 0.000 3.730 162 K HA -0.149 4.170 4.320 -0.001 0.000 0.276 162 K C -2.200 174.418 176.600 0.029 0.000 0.904 162 K CA 0.576 56.885 56.287 0.036 0.000 0.741 162 K CB -1.257 31.248 32.500 0.007 0.000 1.542 162 K HN 0.546 nan 8.250 nan 0.000 0.446 163 P HA -0.025 nan 4.420 nan 0.000 0.271 163 P C 0.893 178.207 177.300 0.024 0.000 1.216 163 P CA -0.060 63.058 63.100 0.030 0.000 0.776 163 P CB 0.791 32.512 31.700 0.036 0.000 0.881 164 L N 1.545 122.778 121.223 0.017 0.000 2.141 164 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 164 L C 1.137 178.017 176.870 0.017 0.000 1.094 164 L CA 1.525 56.374 54.840 0.014 0.000 0.763 164 L CB -0.315 41.751 42.059 0.010 0.000 0.908 164 L HN 0.435 nan 8.230 nan 0.000 0.437 165 E N 0.277 120.489 120.200 0.020 0.000 2.683 165 E HA 0.255 4.604 4.350 -0.001 0.000 0.224 165 E C -2.296 174.320 176.600 0.027 0.000 1.046 165 E CA -1.890 54.523 56.400 0.022 0.000 0.811 165 E CB 0.864 30.576 29.700 0.020 0.000 1.296 165 E HN 0.062 nan 8.360 nan 0.000 0.421 166 P HA -0.021 nan 4.420 nan 0.000 0.265 166 P C 0.195 177.518 177.300 0.039 0.000 1.193 166 P CA 0.066 63.189 63.100 0.039 0.000 0.765 166 P CB 0.782 32.507 31.700 0.043 0.000 0.823 167 K N 0.542 120.966 120.400 0.041 0.000 2.444 167 K HA 0.120 4.439 4.320 -0.001 0.000 0.193 167 K C 0.710 177.351 176.600 0.068 0.000 1.024 167 K CA 0.322 56.636 56.287 0.045 0.000 1.077 167 K CB 0.121 32.639 32.500 0.030 0.000 0.833 167 K HN 0.639 nan 8.250 nan 0.000 0.517 168 S N -1.237 114.510 115.700 0.078 0.000 2.661 168 S HA 0.244 4.713 4.470 -0.001 0.000 0.268 168 S C -0.743 173.884 174.600 0.046 0.000 1.162 168 S CA -1.023 57.250 58.200 0.122 0.000 0.817 168 S CB 0.749 64.095 63.200 0.244 0.000 1.141 168 S HN -0.050 nan 8.310 nan 0.000 0.477 169 N N 0.031 118.694 118.700 -0.062 0.000 2.251 169 N HA 0.241 4.981 4.740 -0.001 0.000 0.217 169 N C -1.447 173.755 175.510 -0.514 0.000 1.124 169 N CA 0.174 53.011 53.050 -0.355 0.000 0.843 169 N CB -0.108 37.949 38.487 -0.717 0.000 1.024 169 N HN 0.539 nan 8.380 nan 0.000 0.501 170 Y N 0.897 121.186 120.300 -0.017 0.000 2.385 170 Y HA 0.467 5.016 4.550 -0.001 0.000 0.341 170 Y C 0.532 176.489 175.900 0.095 0.000 0.965 170 Y CA -0.877 57.277 58.100 0.090 0.000 1.180 170 Y CB 0.973 39.599 38.460 0.276 0.000 1.139 170 Y HN -0.060 nan 8.280 nan 0.000 0.502 171 A N 3.222 126.162 122.820 0.199 0.000 2.316 171 A HA 0.607 4.926 4.320 -0.001 0.000 0.284 171 A C -0.582 177.075 177.584 0.120 0.000 1.115 171 A CA -0.648 51.496 52.037 0.179 0.000 0.812 171 A CB 0.446 19.509 19.000 0.105 0.000 1.064 171 A HN 0.536 nan 8.150 nan 0.000 0.489 172 V N 2.951 122.932 119.914 0.111 0.000 2.455 172 V HA 0.300 4.420 4.120 -0.001 0.000 0.273 172 V C 1.213 177.232 176.094 -0.126 0.000 1.045 172 V CA 0.207 62.533 62.300 0.044 0.000 0.976 172 V CB 0.684 32.595 31.823 0.146 0.000 0.993 172 V HN 1.111 nan 8.190 nan 0.000 0.475 173 T N 2.038 116.335 114.554 -0.428 0.000 2.788 173 T HA 0.302 4.651 4.350 -0.001 0.000 0.287 173 T C 1.030 175.481 174.700 -0.415 0.000 1.007 173 T CA 0.031 61.608 62.100 -0.873 0.000 1.005 173 T CB 1.206 69.288 68.868 -1.310 0.000 1.012 173 T HN 0.841 nan 8.240 nan 0.000 0.530 174 G N 0.623 109.351 108.800 -0.121 0.000 3.471 174 G HA2 0.442 4.401 3.960 -0.001 0.000 0.254 174 G HA3 0.442 4.401 3.960 -0.001 0.000 0.254 174 G C -0.527 174.271 174.900 -0.170 0.000 1.199 174 G CA -0.329 44.782 45.100 0.017 0.000 1.683 174 G HN 0.706 nan 8.290 nan 0.000 0.625 175 L N 0.325 121.159 121.223 -0.647 0.000 2.476 175 L HA 0.706 5.046 4.340 -0.001 0.000 0.269 175 L C -1.886 174.682 176.870 -0.503 0.000 0.965 175 L CA -1.435 53.170 54.840 -0.392 0.000 0.845 175 L CB 1.358 43.248 42.059 -0.282 0.000 1.259 175 L HN 0.168 nan 8.230 nan 0.000 0.403 176 Y N 4.401 124.716 120.300 0.026 0.000 2.470 176 Y HA 0.640 5.189 4.550 -0.001 0.000 0.341 176 Y C -1.054 174.604 175.900 -0.404 0.000 1.021 176 Y CA -0.688 57.331 58.100 -0.135 0.000 1.025 176 Y CB 1.899 40.311 38.460 -0.080 0.000 1.266 176 Y HN 0.371 nan 8.280 nan 0.000 0.448 177 F N 2.496 122.210 119.950 -0.393 0.000 2.458 177 F HA 0.630 5.157 4.527 -0.001 0.000 0.336 177 F C -0.829 174.590 175.800 -0.635 0.000 1.114 177 F CA -1.233 56.565 58.000 -0.338 0.000 0.987 177 F CB 1.182 40.063 39.000 -0.197 0.000 1.130 177 F HN 0.358 nan 8.300 nan 0.000 0.458 178 Y N 0.933 121.280 120.300 0.078 0.000 2.512 178 Y HA 0.318 4.867 4.550 -0.001 0.000 0.348 178 Y C -0.090 175.820 175.900 0.017 0.000 0.990 178 Y CA -1.400 56.669 58.100 -0.052 0.000 1.033 178 Y CB 1.509 39.913 38.460 -0.093 0.000 1.259 178 Y HN 0.594 nan 8.280 nan 0.000 0.461 179 D N -0.004 120.514 120.400 0.197 0.000 2.425 179 D HA 0.055 4.694 4.640 -0.001 0.000 0.274 179 D C 0.390 176.785 176.300 0.159 0.000 1.242 179 D CA -0.250 53.848 54.000 0.163 0.000 1.060 179 D CB 0.416 41.303 40.800 0.146 0.000 1.112 179 D HN 0.534 nan 8.370 nan 0.000 0.561 180 Q N -1.281 118.582 119.800 0.105 0.000 2.500 180 Q HA -0.048 4.292 4.340 -0.001 0.000 0.213 180 Q C 1.799 177.822 176.000 0.039 0.000 0.974 180 Q CA 1.029 56.870 55.803 0.063 0.000 0.918 180 Q CB -0.262 28.499 28.738 0.039 0.000 0.980 180 Q HN 0.482 nan 8.270 nan 0.000 0.505 181 Q N -0.637 119.201 119.800 0.063 0.000 2.378 181 Q HA -0.026 4.314 4.340 -0.001 0.000 0.205 181 Q C 1.936 177.874 176.000 -0.103 0.000 0.954 181 Q CA 0.676 56.464 55.803 -0.025 0.000 0.901 181 Q CB 0.074 28.767 28.738 -0.075 0.000 0.981 181 Q HN 0.286 nan 8.270 nan 0.000 0.483 182 V N 0.050 119.907 119.914 -0.095 0.000 2.427 182 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 182 V C 2.013 177.899 176.094 -0.346 0.000 1.051 182 V CA 1.279 63.366 62.300 -0.356 0.000 1.048 182 V CB -0.072 31.257 31.823 -0.825 0.000 0.666 182 V HN 0.180 nan 8.190 nan 0.000 0.456 183 V N 0.537 120.349 119.914 -0.169 0.000 2.332 183 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 183 V C 2.338 178.392 176.094 -0.067 0.000 1.055 183 V CA 2.568 64.836 62.300 -0.052 0.000 1.038 183 V CB -0.717 31.120 31.823 0.023 0.000 0.651 183 V HN 0.610 nan 8.190 nan 0.000 0.450 184 D N -0.536 119.814 120.400 -0.084 0.000 2.194 184 D HA -0.014 4.625 4.640 -0.001 0.000 0.204 184 D C 2.069 178.306 176.300 -0.106 0.000 0.964 184 D CA 0.878 54.832 54.000 -0.077 0.000 0.846 184 D CB -0.055 40.703 40.800 -0.070 0.000 0.962 184 D HN 0.390 nan 8.370 nan 0.000 0.490 185 I N 1.183 121.655 120.570 -0.163 0.000 2.179 185 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 185 I C 2.421 178.454 176.117 -0.141 0.000 1.088 185 I CA 1.070 62.258 61.300 -0.187 0.000 1.357 185 I CB -0.147 37.681 38.000 -0.285 0.000 1.051 185 I HN -0.073 nan 8.210 nan 0.000 0.409 186 A N 0.712 123.447 122.820 -0.142 0.000 1.969 186 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 186 A C 2.345 179.908 177.584 -0.035 0.000 1.169 186 A CA 1.251 53.243 52.037 -0.075 0.000 0.635 186 A CB -0.521 18.469 19.000 -0.018 0.000 0.810 186 A HN 0.328 nan 8.150 nan 0.000 0.445 187 R N -0.260 120.218 120.500 -0.036 0.000 2.120 187 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 187 R C 0.284 176.567 176.300 -0.028 0.000 1.123 187 R CA 1.356 57.443 56.100 -0.022 0.000 0.975 187 R CB -0.212 30.075 30.300 -0.021 0.000 0.866 187 R HN 0.406 nan 8.270 nan 0.000 0.446 188 D N 0.160 120.534 120.400 -0.044 0.000 2.368 188 D HA 0.104 4.743 4.640 -0.001 0.000 0.218 188 D C 0.193 176.469 176.300 -0.040 0.000 1.112 188 D CA 0.079 54.053 54.000 -0.042 0.000 0.834 188 D CB 0.202 40.970 40.800 -0.054 0.000 0.953 188 D HN 0.086 nan 8.370 nan 0.000 0.505 189 L N 1.008 122.209 121.223 -0.037 0.000 2.456 189 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 189 L C 0.880 177.739 176.870 -0.020 0.000 1.189 189 L CA 0.247 55.069 54.840 -0.030 0.000 0.846 189 L CB 0.657 42.702 42.059 -0.023 0.000 1.111 189 L HN -0.332 nan 8.230 nan 0.000 0.475 190 K N 4.143 124.532 120.400 -0.017 0.000 2.285 190 K HA 0.292 4.612 4.320 -0.001 0.000 0.286 190 K C -2.227 174.369 176.600 -0.006 0.000 1.072 190 K CA -1.731 54.549 56.287 -0.011 0.000 0.913 190 K CB 0.555 33.048 32.500 -0.011 0.000 1.067 190 K HN 0.278 nan 8.250 nan 0.000 0.479 191 P HA -0.058 nan 4.420 nan 0.000 0.267 191 P C -0.064 177.236 177.300 0.001 0.000 1.200 191 P CA -0.047 63.053 63.100 -0.000 0.000 0.772 191 P CB 0.757 32.457 31.700 -0.000 0.000 0.855 192 S N 3.030 118.732 115.700 0.004 0.000 2.608 192 S HA 0.212 4.681 4.470 -0.001 0.000 0.261 192 S C -1.361 173.242 174.600 0.004 0.000 1.314 192 S CA -1.173 57.030 58.200 0.005 0.000 0.992 192 S CB -0.304 62.901 63.200 0.009 0.000 0.935 192 S HN 0.249 nan 8.310 nan 0.000 0.564 193 P HA 0.024 nan 4.420 nan 0.000 0.210 193 P C 1.392 178.695 177.300 0.003 0.000 1.191 193 P CA 1.013 64.115 63.100 0.003 0.000 0.917 193 P CB -0.074 31.629 31.700 0.004 0.000 0.778 194 R N -1.323 119.179 120.500 0.005 0.000 2.265 194 R HA -0.217 4.122 4.340 -0.001 0.000 0.268 194 R C 1.564 177.866 176.300 0.003 0.000 1.178 194 R CA 1.836 57.939 56.100 0.004 0.000 1.005 194 R CB -1.013 29.291 30.300 0.007 0.000 0.891 194 R HN 0.444 nan 8.270 nan 0.000 0.472 195 G N -1.049 107.753 108.800 0.005 0.000 2.179 195 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.220 195 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.220 195 G C -0.187 174.716 174.900 0.006 0.000 0.990 195 G CA 0.050 45.152 45.100 0.004 0.000 0.646 195 G HN 0.272 nan 8.290 nan 0.000 0.517 196 E N -0.135 120.071 120.200 0.009 0.000 2.280 196 E HA 0.584 4.933 4.350 -0.001 0.000 0.261 196 E C 0.349 176.955 176.600 0.011 0.000 1.088 196 E CA -0.647 55.760 56.400 0.011 0.000 0.915 196 E CB 0.950 30.659 29.700 0.016 0.000 1.141 196 E HN 0.285 nan 8.360 nan 0.000 0.433 197 L N 2.136 123.367 121.223 0.014 0.000 2.270 197 L HA 0.179 4.519 4.340 -0.001 0.000 0.286 197 L C 0.362 177.243 176.870 0.018 0.000 1.059 197 L CA -0.301 54.547 54.840 0.013 0.000 0.839 197 L CB 0.314 42.383 42.059 0.016 0.000 1.221 197 L HN 0.119 nan 8.230 nan 0.000 0.431 198 E N 2.705 122.914 120.200 0.016 0.000 2.227 198 E HA 0.072 4.422 4.350 -0.001 0.000 0.282 198 E C 0.783 177.390 176.600 0.013 0.000 1.015 198 E CA -0.370 56.043 56.400 0.022 0.000 0.823 198 E CB 2.750 32.465 29.700 0.027 0.000 1.081 198 E HN 0.468 nan 8.360 nan 0.000 0.396 199 I N 2.848 123.421 120.570 0.005 0.000 2.454 199 I HA -0.237 3.933 4.170 -0.001 0.000 0.254 199 I C 1.891 178.005 176.117 -0.004 0.000 1.156 199 I CA 1.565 62.835 61.300 -0.049 0.000 1.433 199 I CB 0.049 37.935 38.000 -0.191 0.000 1.082 199 I HN 0.457 nan 8.210 nan 0.000 0.432 200 T N 0.291 114.872 114.554 0.045 0.000 2.833 200 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 200 T C 1.484 176.216 174.700 0.053 0.000 1.054 200 T CA 1.632 63.777 62.100 0.074 0.000 1.135 200 T CB -0.307 68.613 68.868 0.085 0.000 0.869 200 T HN 0.371 nan 8.240 nan 0.000 0.466 201 D N 0.670 121.088 120.400 0.030 0.000 2.144 201 D HA -0.027 4.612 4.640 -0.001 0.000 0.200 201 D C 2.225 178.529 176.300 0.008 0.000 0.978 201 D CA 0.494 54.503 54.000 0.014 0.000 0.833 201 D CB -0.460 40.340 40.800 0.000 0.000 0.961 201 D HN 0.203 nan 8.370 nan 0.000 0.470 202 V N 1.669 121.582 119.914 -0.002 0.000 2.295 202 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 202 V C 2.014 178.191 176.094 0.138 0.000 1.049 202 V CA 1.486 63.778 62.300 -0.015 0.000 1.024 202 V CB -0.429 31.324 31.823 -0.116 0.000 0.648 202 V HN 0.174 nan 8.190 nan 0.000 0.447 203 N N 0.013 118.814 118.700 0.167 0.000 2.166 203 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 203 N C 1.959 177.578 175.510 0.182 0.000 1.019 203 N CA 1.237 54.429 53.050 0.236 0.000 0.856 203 N CB -0.436 38.161 38.487 0.183 0.000 0.993 203 N HN 0.436 nan 8.380 nan 0.000 0.426 204 R N 0.767 121.328 120.500 0.102 0.000 2.092 204 R HA 0.029 4.369 4.340 -0.001 0.000 0.231 204 R C 1.989 178.316 176.300 0.047 0.000 1.119 204 R CA 1.083 57.220 56.100 0.062 0.000 0.970 204 R CB -0.105 30.214 30.300 0.032 0.000 0.864 204 R HN 0.166 nan 8.270 nan 0.000 0.440 205 A N 0.032 122.863 122.820 0.018 0.000 1.908 205 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 205 A C 1.855 179.393 177.584 -0.078 0.000 1.181 205 A CA 1.296 53.291 52.037 -0.070 0.000 0.627 205 A CB -0.778 18.127 19.000 -0.159 0.000 0.818 205 A HN 0.460 nan 8.150 nan 0.000 0.445 206 Y N -1.116 119.183 120.300 -0.002 0.000 2.200 206 Y HA -0.130 4.420 4.550 -0.001 0.000 0.290 206 Y C 2.265 178.165 175.900 -0.000 0.000 1.137 206 Y CA 1.266 59.371 58.100 0.008 0.000 1.163 206 Y CB -0.355 38.128 38.460 0.038 0.000 0.988 206 Y HN 0.337 nan 8.280 nan 0.000 0.518 207 L N 0.676 121.996 121.223 0.161 0.000 2.042 207 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 207 L C 1.820 178.716 176.870 0.043 0.000 1.076 207 L CA 1.920 56.806 54.840 0.077 0.000 0.749 207 L CB -0.563 41.524 42.059 0.047 0.000 0.893 207 L HN 0.222 nan 8.230 nan 0.000 0.432 208 E N -1.088 119.129 120.200 0.027 0.000 2.418 208 E HA -0.084 4.265 4.350 -0.001 0.000 0.197 208 E C 1.414 178.014 176.600 -0.000 0.000 1.026 208 E CA 0.130 56.533 56.400 0.005 0.000 0.862 208 E CB 0.077 29.772 29.700 -0.008 0.000 0.799 208 E HN 0.388 nan 8.360 nan 0.000 0.518 209 R N -0.341 120.162 120.500 0.006 0.000 2.362 209 R HA 0.088 4.428 4.340 -0.001 0.000 0.227 209 R C 0.869 177.185 176.300 0.025 0.000 0.905 209 R CA 0.525 56.627 56.100 0.003 0.000 1.067 209 R CB 0.846 31.133 30.300 -0.021 0.000 1.078 209 R HN 0.232 nan 8.270 nan 0.000 0.516 210 G N 1.756 110.577 108.800 0.035 0.000 2.160 210 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.251 210 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.251 210 G C 0.424 175.353 174.900 0.048 0.000 1.008 210 G CA 0.365 45.484 45.100 0.033 0.000 0.724 210 G HN 0.426 nan 8.290 nan 0.000 0.514 211 Q N -1.398 118.456 119.800 0.091 0.000 2.155 211 Q HA 0.454 4.793 4.340 -0.001 0.000 0.220 211 Q C 0.313 176.377 176.000 0.107 0.000 0.819 211 Q CA -0.384 55.494 55.803 0.125 0.000 1.032 211 Q CB 0.979 29.849 28.738 0.221 0.000 1.151 211 Q HN 0.426 nan 8.270 nan 0.000 0.487 212 L N 0.962 122.224 121.223 0.065 0.000 2.272 212 L HA 0.374 4.714 4.340 -0.001 0.000 0.289 212 L C -0.680 176.155 176.870 -0.058 0.000 1.032 212 L CA 0.047 54.880 54.840 -0.011 0.000 0.810 212 L CB 1.676 43.752 42.059 0.028 0.000 1.205 212 L HN -0.167 nan 8.230 nan 0.000 0.422 213 S N 4.019 119.643 115.700 -0.126 0.000 2.438 213 S HA 0.583 5.053 4.470 -0.001 0.000 0.293 213 S C -0.558 173.933 174.600 -0.182 0.000 1.141 213 S CA -0.550 57.566 58.200 -0.139 0.000 1.080 213 S CB 1.270 64.365 63.200 -0.174 0.000 0.978 213 S HN 0.399 nan 8.310 nan 0.000 0.479 214 V N 4.571 124.420 119.914 -0.109 0.000 2.313 214 V HA 0.352 4.472 4.120 -0.001 0.000 0.278 214 V C -0.259 175.791 176.094 -0.073 0.000 1.017 214 V CA -0.734 61.510 62.300 -0.093 0.000 0.823 214 V CB 1.232 33.078 31.823 0.038 0.000 1.010 214 V HN 0.691 nan 8.190 nan 0.000 0.443 215 E N 4.164 124.250 120.200 -0.190 0.000 2.197 215 E HA 0.437 4.787 4.350 -0.001 0.000 0.281 215 E C -0.271 176.356 176.600 0.046 0.000 0.995 215 E CA -0.812 55.535 56.400 -0.088 0.000 0.808 215 E CB 2.071 31.708 29.700 -0.105 0.000 1.093 215 E HN 0.332 nan 8.360 nan 0.000 0.394 216 I N 2.631 123.220 120.570 0.032 0.000 2.556 216 I HA 0.056 4.226 4.170 -0.001 0.000 0.284 216 I C 0.722 176.956 176.117 0.194 0.000 1.114 216 I CA 0.060 61.406 61.300 0.078 0.000 1.418 216 I CB 0.058 38.037 38.000 -0.035 0.000 1.394 216 I HN 0.451 nan 8.210 nan 0.000 0.552 217 M N 6.211 125.979 119.600 0.281 0.000 2.080 217 M HA 0.423 4.903 4.480 -0.001 0.000 0.350 217 M C 0.463 177.035 176.300 0.453 0.000 1.143 217 M CA -0.412 55.058 55.300 0.284 0.000 1.064 217 M CB 0.581 33.292 32.600 0.184 0.000 1.429 217 M HN 0.699 nan 8.290 nan 0.000 0.418 218 G N 3.652 112.733 108.800 0.467 0.000 2.699 218 G HA2 0.050 4.010 3.960 -0.001 0.000 0.246 218 G HA3 0.050 4.010 3.960 -0.001 0.000 0.246 218 G C 0.708 175.794 174.900 0.310 0.000 1.219 218 G CA -0.596 44.701 45.100 0.329 0.000 0.866 218 G HN 0.966 nan 8.290 nan 0.000 0.572 219 R N -0.170 120.398 120.500 0.112 0.000 2.285 219 R HA -0.004 4.335 4.340 -0.001 0.000 0.213 219 R C 1.956 178.331 176.300 0.124 0.000 1.068 219 R CA 1.138 57.256 56.100 0.031 0.000 1.004 219 R CB -0.391 29.878 30.300 -0.050 0.000 0.873 219 R HN 0.484 nan 8.270 nan 0.000 0.467 220 G N 0.431 109.296 108.800 0.107 0.000 2.534 220 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.217 220 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.217 220 G C -0.053 174.879 174.900 0.053 0.000 1.128 220 G CA -0.038 45.085 45.100 0.038 0.000 0.784 220 G HN 0.251 nan 8.290 nan 0.000 0.542 221 Y N 0.399 120.839 120.300 0.234 0.000 2.304 221 Y HA 0.486 5.035 4.550 -0.001 0.000 0.327 221 Y C 0.647 176.741 175.900 0.324 0.000 1.209 221 Y CA -0.577 57.670 58.100 0.244 0.000 1.299 221 Y CB 1.262 39.849 38.460 0.212 0.000 1.249 221 Y HN 0.098 nan 8.280 nan 0.000 0.519 222 A N 3.143 126.192 122.820 0.381 0.000 2.274 222 A HA 0.402 4.722 4.320 -0.001 0.000 0.309 222 A C -1.736 175.839 177.584 -0.015 0.000 1.226 222 A CA -0.447 51.682 52.037 0.154 0.000 0.853 222 A CB -0.027 18.910 19.000 -0.105 0.000 1.146 222 A HN 0.798 nan 8.150 nan 0.000 0.518 223 W N 5.127 126.130 121.300 -0.495 0.000 2.393 223 W HA 0.616 5.275 4.660 -0.001 0.000 0.315 223 W C -1.859 174.321 176.519 -0.566 0.000 1.009 223 W CA -0.881 56.006 57.345 -0.764 0.000 1.313 223 W CB 0.703 29.433 29.460 -1.216 0.000 1.269 223 W HN 0.541 nan 8.180 nan 0.000 0.420 224 L N 5.469 126.238 121.223 -0.756 0.000 2.330 224 L HA 0.469 4.808 4.340 -0.001 0.000 0.271 224 L C -0.266 176.122 176.870 -0.802 0.000 1.013 224 L CA -0.998 53.396 54.840 -0.744 0.000 0.816 224 L CB 1.698 43.445 42.059 -0.520 0.000 1.287 224 L HN 0.274 nan 8.230 nan 0.000 0.435 225 D N 0.152 120.162 120.400 -0.650 0.000 2.391 225 D HA 0.185 4.825 4.640 -0.001 0.000 0.245 225 D C 0.334 176.485 176.300 -0.248 0.000 1.069 225 D CA -0.424 53.324 54.000 -0.419 0.000 0.831 225 D CB 1.937 42.510 40.800 -0.378 0.000 1.204 225 D HN 0.579 nan 8.370 nan 0.000 0.503 226 T N 0.579 115.034 114.554 -0.164 0.000 3.330 226 T HA 0.302 4.652 4.350 -0.001 0.000 0.249 226 T C 1.443 176.101 174.700 -0.071 0.000 0.980 226 T CA -0.146 61.884 62.100 -0.117 0.000 0.920 226 T CB 0.020 68.830 68.868 -0.096 0.000 1.065 226 T HN 0.342 nan 8.240 nan 0.000 0.588 227 G N 1.625 110.376 108.800 -0.081 0.000 2.572 227 G HA2 0.197 4.157 3.960 -0.001 0.000 0.216 227 G HA3 0.197 4.157 3.960 -0.001 0.000 0.216 227 G C 0.737 175.576 174.900 -0.102 0.000 1.133 227 G CA 0.620 45.677 45.100 -0.072 0.000 0.791 227 G HN 0.738 nan 8.290 nan 0.000 0.538 228 T N -4.381 110.112 114.554 -0.102 0.000 2.930 228 T HA 0.413 4.762 4.350 -0.001 0.000 0.290 228 T C 0.812 175.483 174.700 -0.049 0.000 1.052 228 T CA -0.546 61.471 62.100 -0.138 0.000 1.017 228 T CB 1.678 70.486 68.868 -0.101 0.000 1.137 228 T HN 0.250 nan 8.240 nan 0.000 0.511 229 H N 0.077 119.135 119.070 -0.020 0.000 2.352 229 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 229 H C 1.480 176.795 175.328 -0.021 0.000 1.097 229 H CA 1.661 57.700 56.048 -0.015 0.000 1.311 229 H CB 0.090 29.849 29.762 -0.006 0.000 1.377 229 H HN 0.600 nan 8.280 nan 0.000 0.504 230 D N -0.107 120.360 120.400 0.111 0.000 2.117 230 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 230 D C 2.329 178.632 176.300 0.005 0.000 0.982 230 D CA 1.091 55.116 54.000 0.043 0.000 0.828 230 D CB -0.366 40.449 40.800 0.024 0.000 0.967 230 D HN 0.217 nan 8.370 nan 0.000 0.464 231 S N 0.308 115.996 115.700 -0.019 0.000 2.382 231 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 231 S C 1.904 176.464 174.600 -0.067 0.000 1.027 231 S CA 0.486 58.648 58.200 -0.064 0.000 0.991 231 S CB -0.204 62.938 63.200 -0.097 0.000 0.823 231 S HN 0.126 nan 8.310 nan 0.000 0.469 232 L N 1.087 122.289 121.223 -0.034 0.000 2.083 232 L HA 0.114 4.453 4.340 -0.001 0.000 0.209 232 L C 2.054 178.914 176.870 -0.016 0.000 1.083 232 L CA 1.465 56.287 54.840 -0.029 0.000 0.752 232 L CB -0.791 41.275 42.059 0.011 0.000 0.899 232 L HN 0.362 nan 8.230 nan 0.000 0.433 233 L N -0.325 120.899 121.223 0.002 0.000 2.093 233 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 233 L C 2.442 179.309 176.870 -0.006 0.000 1.085 233 L CA 1.664 56.507 54.840 0.005 0.000 0.755 233 L CB -0.777 41.287 42.059 0.009 0.000 0.904 233 L HN 0.397 nan 8.230 nan 0.000 0.435 234 E N -0.943 119.245 120.200 -0.019 0.000 2.110 234 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 234 E C 2.154 178.742 176.600 -0.021 0.000 0.988 234 E CA 1.054 57.443 56.400 -0.018 0.000 0.804 234 E CB -0.170 29.509 29.700 -0.036 0.000 0.745 234 E HN 0.581 nan 8.360 nan 0.000 0.458 235 A N 1.160 123.938 122.820 -0.071 0.000 1.898 235 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 235 A C 2.434 179.997 177.584 -0.035 0.000 1.181 235 A CA 1.625 53.598 52.037 -0.106 0.000 0.620 235 A CB -1.163 17.722 19.000 -0.190 0.000 0.819 235 A HN 0.363 nan 8.150 nan 0.000 0.442 236 G N -0.712 108.075 108.800 -0.021 0.000 2.476 236 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.218 236 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.218 236 G C 1.635 176.499 174.900 -0.060 0.000 1.164 236 G CA 1.495 46.608 45.100 0.021 0.000 0.768 236 G HN 0.563 nan 8.290 nan 0.000 0.560 237 Q N -0.369 119.403 119.800 -0.047 0.000 2.119 237 Q HA -0.001 4.339 4.340 -0.001 0.000 0.201 237 Q C 2.068 178.010 176.000 -0.097 0.000 0.972 237 Q CA 1.138 56.885 55.803 -0.094 0.000 0.847 237 Q CB -0.560 28.155 28.738 -0.037 0.000 0.903 237 Q HN 0.449 nan 8.270 nan 0.000 0.433 238 F N -0.182 119.671 119.950 -0.162 0.000 2.095 238 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 238 F C 1.639 177.316 175.800 -0.205 0.000 1.104 238 F CA 1.262 59.168 58.000 -0.157 0.000 1.232 238 F CB -0.108 38.813 39.000 -0.132 0.000 0.987 238 F HN 0.123 nan 8.300 nan 0.000 0.475 239 I N 0.521 121.090 120.570 -0.003 0.000 2.226 239 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 239 I C 2.749 178.688 176.117 -0.296 0.000 1.100 239 I CA 1.473 62.721 61.300 -0.088 0.000 1.374 239 I CB -2.147 35.901 38.000 0.079 0.000 1.057 239 I HN 0.216 nan 8.210 nan 0.000 0.413 240 A N 0.238 122.704 122.820 -0.591 0.000 1.908 240 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 240 A C 2.457 179.771 177.584 -0.450 0.000 1.181 240 A CA 2.458 53.918 52.037 -0.962 0.000 0.627 240 A CB -1.079 17.191 19.000 -1.217 0.000 0.818 240 A HN 0.403 nan 8.150 nan 0.000 0.445 241 T N 0.310 114.649 114.554 -0.359 0.000 2.737 241 T HA -0.065 4.285 4.350 -0.001 0.000 0.265 241 T C 1.831 176.374 174.700 -0.261 0.000 1.038 241 T CA 1.469 63.402 62.100 -0.279 0.000 1.144 241 T CB -0.375 68.320 68.868 -0.289 0.000 0.866 241 T HN 0.369 nan 8.240 nan 0.000 0.434 242 L N 0.651 121.679 121.223 -0.327 0.000 2.017 242 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 242 L C 2.760 179.538 176.870 -0.153 0.000 1.073 242 L CA 1.492 56.177 54.840 -0.259 0.000 0.745 242 L CB -0.532 41.316 42.059 -0.352 0.000 0.894 242 L HN 0.329 nan 8.230 nan 0.000 0.432 243 E N -0.154 119.961 120.200 -0.142 0.000 2.072 243 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 243 E C 1.899 178.471 176.600 -0.048 0.000 0.985 243 E CA 0.958 57.317 56.400 -0.069 0.000 0.801 243 E CB -0.114 29.587 29.700 0.003 0.000 0.750 243 E HN 0.479 nan 8.360 nan 0.000 0.452 244 N N 0.849 119.509 118.700 -0.067 0.000 2.270 244 N HA -0.123 4.617 4.740 -0.001 0.000 0.181 244 N C 1.838 177.324 175.510 -0.039 0.000 1.016 244 N CA 0.726 53.753 53.050 -0.038 0.000 0.870 244 N CB -0.130 38.329 38.487 -0.047 0.000 0.979 244 N HN 0.007 nan 8.380 nan 0.000 0.431 245 R N 1.553 122.017 120.500 -0.061 0.000 2.075 245 R HA 0.032 4.372 4.340 -0.001 0.000 0.232 245 R C 1.863 178.151 176.300 -0.020 0.000 1.126 245 R CA 1.522 57.595 56.100 -0.046 0.000 0.963 245 R CB -0.275 29.985 30.300 -0.066 0.000 0.858 245 R HN 0.310 nan 8.270 nan 0.000 0.435 246 Q N -1.479 118.312 119.800 -0.015 0.000 2.250 246 Q HA 0.183 4.523 4.340 -0.001 0.000 0.200 246 Q C 0.793 176.812 176.000 0.032 0.000 0.941 246 Q CA 0.701 56.513 55.803 0.015 0.000 0.872 246 Q CB 0.452 29.209 28.738 0.030 0.000 0.965 246 Q HN 0.593 nan 8.270 nan 0.000 0.480 247 G N 1.142 109.955 108.800 0.022 0.000 2.160 247 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.251 247 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.251 247 G C -0.152 174.802 174.900 0.091 0.000 1.008 247 G CA 0.239 45.366 45.100 0.045 0.000 0.724 247 G HN 0.189 nan 8.290 nan 0.000 0.514 248 L N -0.993 120.260 121.223 0.050 0.000 2.341 248 L HA 0.656 4.996 4.340 -0.001 0.000 0.267 248 L C 0.314 177.099 176.870 -0.142 0.000 1.009 248 L CA -1.139 53.751 54.840 0.084 0.000 0.819 248 L CB 1.906 44.048 42.059 0.138 0.000 1.323 248 L HN -0.031 nan 8.230 nan 0.000 0.425 249 K N 1.000 121.206 120.400 -0.324 0.000 2.207 249 K HA 0.550 4.869 4.320 -0.001 0.000 0.255 249 K C -1.146 175.433 176.600 -0.036 0.000 0.941 249 K CA -0.830 55.271 56.287 -0.311 0.000 0.825 249 K CB 2.670 34.767 32.500 -0.672 0.000 1.119 249 K HN 0.196 nan 8.250 nan 0.000 0.430 250 V N 1.923 121.859 119.914 0.037 0.000 2.498 250 V HA 0.203 4.323 4.120 -0.001 0.000 0.279 250 V C 0.607 176.759 176.094 0.096 0.000 1.048 250 V CA -0.003 62.391 62.300 0.156 0.000 0.967 250 V CB 0.619 32.534 31.823 0.153 0.000 0.988 250 V HN 1.047 nan 8.190 nan 0.000 0.473 251 A N 3.239 126.134 122.820 0.126 0.000 2.791 251 A HA -0.213 4.107 4.320 -0.001 0.000 0.292 251 A C 0.558 178.113 177.584 -0.048 0.000 1.487 251 A CA 0.601 52.643 52.037 0.009 0.000 0.760 251 A CB -1.907 16.997 19.000 -0.160 0.000 1.031 251 A HN 1.489 nan 8.150 nan 0.000 0.503 252 C N 0.594 119.893 119.300 -0.002 0.000 2.322 252 C HA 0.593 5.052 4.460 -0.001 0.000 0.343 252 C C -0.104 174.779 174.990 -0.178 0.000 1.190 252 C CA -1.321 57.697 59.018 0.000 0.000 1.704 252 C CB -0.236 27.497 27.740 -0.011 0.000 2.293 252 C HN 0.514 nan 8.230 nan 0.000 0.523 253 P HA -0.111 nan 4.420 nan 0.000 0.218 253 P C 1.108 178.027 177.300 -0.636 0.000 1.148 253 P CA 1.550 64.260 63.100 -0.651 0.000 0.822 253 P CB 0.210 31.123 31.700 -1.312 0.000 0.784 254 E N -0.411 119.389 120.200 -0.667 0.000 2.106 254 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 254 E C 2.051 178.548 176.600 -0.172 0.000 0.984 254 E CA 0.988 57.133 56.400 -0.425 0.000 0.806 254 E CB -0.615 28.953 29.700 -0.220 0.000 0.750 254 E HN 0.425 nan 8.360 nan 0.000 0.458 255 E N 0.669 120.788 120.200 -0.135 0.000 2.047 255 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 255 E C 1.981 178.550 176.600 -0.050 0.000 0.987 255 E CA 0.974 57.344 56.400 -0.050 0.000 0.799 255 E CB -0.076 29.622 29.700 -0.003 0.000 0.752 255 E HN 0.235 nan 8.360 nan 0.000 0.449 256 I N 1.197 121.701 120.570 -0.110 0.000 2.226 256 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 256 I C 2.642 178.602 176.117 -0.261 0.000 1.100 256 I CA 1.067 62.265 61.300 -0.169 0.000 1.374 256 I CB -0.390 37.523 38.000 -0.144 0.000 1.057 256 I HN 0.204 nan 8.210 nan 0.000 0.413 257 A N 0.176 122.902 122.820 -0.155 0.000 1.908 257 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 257 A C 2.308 179.855 177.584 -0.061 0.000 1.181 257 A CA 1.823 53.828 52.037 -0.055 0.000 0.627 257 A CB -1.019 18.084 19.000 0.171 0.000 0.818 257 A HN 0.540 nan 8.150 nan 0.000 0.445 258 Y N 0.449 120.670 120.300 -0.132 0.000 2.163 258 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 258 Y C 2.462 178.269 175.900 -0.156 0.000 1.136 258 Y CA 1.844 59.882 58.100 -0.105 0.000 1.147 258 Y CB -0.381 38.021 38.460 -0.097 0.000 0.987 258 Y HN 0.247 nan 8.280 nan 0.000 0.509 259 R N -0.068 120.265 120.500 -0.279 0.000 2.120 259 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 259 R C 1.921 177.975 176.300 -0.410 0.000 1.123 259 R CA 1.638 57.514 56.100 -0.373 0.000 0.975 259 R CB -0.288 29.868 30.300 -0.240 0.000 0.866 259 R HN 0.539 nan 8.270 nan 0.000 0.446 260 Q N 0.409 119.904 119.800 -0.508 0.000 2.403 260 Q HA 0.039 4.379 4.340 -0.001 0.000 0.203 260 Q C -0.138 175.566 176.000 -0.494 0.000 0.932 260 Q CA 0.120 55.516 55.803 -0.678 0.000 0.945 260 Q CB 0.430 28.358 28.738 -1.348 0.000 1.045 260 Q HN 0.184 nan 8.270 nan 0.000 0.511 261 K N -1.434 118.782 120.400 -0.306 0.000 3.209 261 K HA -0.194 4.125 4.320 -0.001 0.000 0.289 261 K C -0.087 176.628 176.600 0.193 0.000 1.191 261 K CA 0.670 56.910 56.287 -0.077 0.000 0.851 261 K CB -1.306 31.163 32.500 -0.050 0.000 1.242 261 K HN 0.353 nan 8.250 nan 0.000 0.480 262 W N 0.755 122.065 121.300 0.017 0.000 2.658 262 W HA 0.224 4.883 4.660 -0.001 0.000 0.263 262 W C 1.316 177.885 176.519 0.083 0.000 1.274 262 W CA 0.450 57.825 57.345 0.051 0.000 1.343 262 W CB -0.171 29.327 29.460 0.063 0.000 1.106 262 W HN 0.268 nan 8.180 nan 0.000 0.615 263 I N -1.003 119.753 120.570 0.310 0.000 2.865 263 I HA 0.454 4.623 4.170 -0.001 0.000 0.302 263 I C -0.496 175.777 176.117 0.260 0.000 1.140 263 I CA -1.238 60.216 61.300 0.257 0.000 1.021 263 I CB 2.129 40.286 38.000 0.263 0.000 1.233 263 I HN -0.282 nan 8.210 nan 0.000 0.427 264 D N 3.954 124.486 120.400 0.219 0.000 2.478 264 D HA 0.518 5.157 4.640 -0.001 0.000 0.263 264 D C 1.110 177.556 176.300 0.243 0.000 1.153 264 D CA -0.300 53.844 54.000 0.241 0.000 1.038 264 D CB 1.298 42.186 40.800 0.147 0.000 1.120 264 D HN 0.700 nan 8.370 nan 0.000 0.564 265 A N 0.024 122.995 122.820 0.251 0.000 1.940 265 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 265 A C 2.141 179.713 177.584 -0.021 0.000 1.176 265 A CA 2.508 54.569 52.037 0.041 0.000 0.631 265 A CB -1.395 17.654 19.000 0.081 0.000 0.814 265 A HN 0.696 nan 8.150 nan 0.000 0.446 266 A N -0.936 121.904 122.820 0.033 0.000 1.930 266 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 266 A C 2.115 179.714 177.584 0.024 0.000 1.175 266 A CA 1.627 53.677 52.037 0.021 0.000 0.627 266 A CB -0.478 18.543 19.000 0.035 0.000 0.815 266 A HN 0.656 nan 8.150 nan 0.000 0.443 267 Q N -1.198 118.632 119.800 0.051 0.000 2.079 267 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 267 Q C 2.072 178.104 176.000 0.053 0.000 0.974 267 Q CA 1.316 57.163 55.803 0.073 0.000 0.840 267 Q CB -0.278 28.529 28.738 0.116 0.000 0.898 267 Q HN 0.568 nan 8.270 nan 0.000 0.430 268 L N 1.225 122.443 121.223 -0.009 0.000 2.046 268 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 268 L C 2.090 178.920 176.870 -0.068 0.000 1.077 268 L CA 1.864 56.654 54.840 -0.084 0.000 0.747 268 L CB -0.395 41.465 42.059 -0.332 0.000 0.896 268 L HN 0.196 nan 8.230 nan 0.000 0.432 269 E N -0.549 119.606 120.200 -0.076 0.000 2.077 269 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 269 E C 2.227 178.825 176.600 -0.003 0.000 0.989 269 E CA 1.435 57.805 56.400 -0.051 0.000 0.800 269 E CB -0.065 29.607 29.700 -0.046 0.000 0.746 269 E HN 0.486 nan 8.360 nan 0.000 0.452 270 K N 0.349 120.759 120.400 0.017 0.000 2.097 270 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 270 K C 2.121 178.761 176.600 0.067 0.000 1.049 270 K CA 0.880 57.191 56.287 0.041 0.000 0.933 270 K CB -0.003 32.524 32.500 0.046 0.000 0.717 270 K HN 0.138 nan 8.250 nan 0.000 0.442 271 L N 0.117 121.395 121.223 0.091 0.000 2.109 271 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 271 L C 2.551 179.501 176.870 0.134 0.000 1.086 271 L CA 1.015 55.944 54.840 0.147 0.000 0.760 271 L CB -0.469 41.712 42.059 0.203 0.000 0.910 271 L HN 0.254 nan 8.230 nan 0.000 0.437 272 A N 0.121 122.990 122.820 0.082 0.000 1.969 272 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 272 A C 2.567 180.194 177.584 0.072 0.000 1.169 272 A CA 1.392 53.474 52.037 0.075 0.000 0.635 272 A CB -0.541 18.468 19.000 0.015 0.000 0.810 272 A HN 0.371 nan 8.150 nan 0.000 0.445 273 A N 0.736 123.589 122.820 0.055 0.000 1.892 273 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 273 A C 0.235 177.850 177.584 0.052 0.000 1.188 273 A CA 1.975 54.039 52.037 0.044 0.000 0.631 273 A CB -1.678 17.342 19.000 0.034 0.000 0.822 273 A HN 0.506 nan 8.150 nan 0.000 0.447 274 P HA 0.051 nan 4.420 nan 0.000 0.233 274 P C 0.681 178.020 177.300 0.065 0.000 1.167 274 P CA 0.714 63.848 63.100 0.057 0.000 0.770 274 P CB -0.011 31.725 31.700 0.059 0.000 0.837 275 L N -1.635 119.642 121.223 0.090 0.000 2.808 275 L HA 0.351 4.691 4.340 -0.001 0.000 0.246 275 L C 2.065 178.995 176.870 0.100 0.000 1.153 275 L CA -0.026 54.878 54.840 0.108 0.000 0.956 275 L CB -0.353 41.816 42.059 0.183 0.000 1.270 275 L HN -0.160 nan 8.230 nan 0.000 0.528 276 A N 0.099 122.963 122.820 0.073 0.000 2.019 276 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 276 A C 2.037 179.651 177.584 0.050 0.000 1.164 276 A CA 1.247 53.319 52.037 0.057 0.000 0.644 276 A CB -0.127 18.897 19.000 0.039 0.000 0.805 276 A HN 0.160 nan 8.150 nan 0.000 0.449 277 K N 0.398 120.826 120.400 0.046 0.000 2.487 277 K HA -0.004 4.316 4.320 -0.001 0.000 0.192 277 K C -0.043 176.581 176.600 0.040 0.000 1.027 277 K CA 0.488 56.796 56.287 0.036 0.000 1.054 277 K CB -0.470 32.046 32.500 0.027 0.000 0.824 277 K HN 0.856 nan 8.250 nan 0.000 0.510 278 N N -2.738 115.997 118.700 0.059 0.000 2.469 278 N HA 0.210 4.949 4.740 -0.001 0.000 0.286 278 N C 1.029 176.594 175.510 0.092 0.000 1.275 278 N CA -0.404 52.685 53.050 0.066 0.000 0.790 278 N CB 0.607 39.132 38.487 0.064 0.000 1.446 278 N HN -0.179 nan 8.380 nan 0.000 0.501 279 G N -0.718 108.133 108.800 0.086 0.000 2.462 279 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 279 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 279 G C 0.839 175.822 174.900 0.139 0.000 1.121 279 G CA 0.752 45.906 45.100 0.090 0.000 0.758 279 G HN 0.632 nan 8.290 nan 0.000 0.559 280 Y N 1.390 121.714 120.300 0.040 0.000 2.184 280 Y HA 0.088 4.638 4.550 -0.001 0.000 0.290 280 Y C 2.830 178.806 175.900 0.127 0.000 1.129 280 Y CA 1.468 59.614 58.100 0.076 0.000 1.144 280 Y CB -0.246 38.243 38.460 0.047 0.000 0.995 280 Y HN 0.142 nan 8.280 nan 0.000 0.513 281 G N -0.594 108.381 108.800 0.291 0.000 2.422 281 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 281 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 281 G C 1.381 176.338 174.900 0.095 0.000 1.146 281 G CA 0.862 46.073 45.100 0.185 0.000 0.769 281 G HN 0.441 nan 8.290 nan 0.000 0.547 282 Q N -1.038 118.818 119.800 0.094 0.000 2.135 282 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 282 Q C 2.190 178.222 176.000 0.053 0.000 0.981 282 Q CA 1.477 57.316 55.803 0.060 0.000 0.856 282 Q CB -0.317 28.459 28.738 0.064 0.000 0.902 282 Q HN 0.635 nan 8.270 nan 0.000 0.425 283 Y N 1.006 121.263 120.300 -0.071 0.000 2.145 283 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 283 Y C 1.704 177.518 175.900 -0.142 0.000 1.145 283 Y CA 1.351 59.378 58.100 -0.121 0.000 1.148 283 Y CB -0.215 38.124 38.460 -0.202 0.000 0.981 283 Y HN 0.014 nan 8.280 nan 0.000 0.507 284 L N 0.091 121.200 121.223 -0.190 0.000 2.042 284 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 284 L C 2.470 179.181 176.870 -0.265 0.000 1.076 284 L CA 1.819 56.496 54.840 -0.273 0.000 0.749 284 L CB -0.631 41.366 42.059 -0.105 0.000 0.893 284 L HN 0.173 nan 8.230 nan 0.000 0.432 285 K N -0.086 120.218 120.400 -0.160 0.000 2.057 285 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 285 K C 2.246 178.744 176.600 -0.169 0.000 1.049 285 K CA 1.246 57.450 56.287 -0.139 0.000 0.931 285 K CB -0.182 32.276 32.500 -0.070 0.000 0.714 285 K HN 0.167 nan 8.250 nan 0.000 0.440 286 R N 1.268 121.657 120.500 -0.185 0.000 2.127 286 R HA -0.070 4.269 4.340 -0.001 0.000 0.238 286 R C 2.051 178.219 176.300 -0.220 0.000 1.134 286 R CA 0.895 56.890 56.100 -0.175 0.000 0.975 286 R CB -0.156 30.054 30.300 -0.151 0.000 0.865 286 R HN 0.140 nan 8.270 nan 0.000 0.447 287 L N 0.469 121.494 121.223 -0.330 0.000 2.362 287 L HA -0.141 4.199 4.340 -0.001 0.000 0.219 287 L C 1.830 178.583 176.870 -0.196 0.000 1.134 287 L CA 0.678 55.341 54.840 -0.295 0.000 0.807 287 L CB -0.179 41.650 42.059 -0.383 0.000 0.927 287 L HN 0.304 nan 8.230 nan 0.000 0.447 288 L N -0.822 120.270 121.223 -0.220 0.000 2.313 288 L HA -0.076 4.263 4.340 -0.001 0.000 0.214 288 L C 2.305 179.131 176.870 -0.073 0.000 1.119 288 L CA 1.372 56.110 54.840 -0.171 0.000 0.809 288 L CB -0.361 41.590 42.059 -0.181 0.000 0.933 288 L HN 0.393 nan 8.230 nan 0.000 0.449 289 T N -5.322 109.184 114.554 -0.080 0.000 2.959 289 T HA 0.076 4.426 4.350 -0.001 0.000 0.254 289 T C 0.624 175.291 174.700 -0.055 0.000 1.003 289 T CA -0.331 61.738 62.100 -0.052 0.000 0.950 289 T CB 0.320 69.159 68.868 -0.048 0.000 1.090 289 T HN 0.113 nan 8.240 nan 0.000 0.503 290 E N 1.764 121.918 120.200 -0.077 0.000 2.249 290 E HA 0.344 4.693 4.350 -0.001 0.000 0.280 290 E C -0.996 175.535 176.600 -0.115 0.000 1.016 290 E CA -0.415 55.934 56.400 -0.086 0.000 0.830 290 E CB 1.033 30.679 29.700 -0.090 0.000 1.081 290 E HN 0.088 nan 8.360 nan 0.000 0.395 291 T N 3.290 117.750 114.554 -0.155 0.000 2.749 291 T HA 0.253 4.603 4.350 -0.001 0.000 0.295 291 T C -0.579 173.870 174.700 -0.418 0.000 0.936 291 T CA -0.407 61.524 62.100 -0.282 0.000 1.060 291 T CB 0.713 69.392 68.868 -0.314 0.000 0.904 291 T HN 0.188 nan 8.240 nan 0.000 0.500 292 V N 5.260 124.943 119.914 -0.385 0.000 2.409 292 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 292 V C -0.677 175.216 176.094 -0.335 0.000 1.020 292 V CA -0.999 61.117 62.300 -0.307 0.000 0.848 292 V CB 0.632 32.381 31.823 -0.122 0.000 0.990 292 V HN 0.806 nan 8.190 nan 0.000 0.430 293 Y N 0.000 120.303 120.300 0.005 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 293 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758