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 2vep_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKLELLPAV DVRDGQAVRL VHGESGTETS YGSPLEAALA WQRSGAEWLH DATA SEQUENCE LVDLDAAFGT GDNRALIAEV AQAMDIKVEL SGGIRDDDTL AAALATGCTR DATA SEQUENCE VNLGTAALET PEWVAKVIAE HGDKIAVGLD VRGTTLRGRG WTRDGGDLYE DATA SEQUENCE TLDRLNKEGC ARYVVTDIAK DGTLQGPNLE LLKNVCAATD RPVVASGGVS DATA SEQUENCE SLDDLRAIAG LVPAGVEGAI VGKALYAKAF TLEEALEATS L 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 S N -1.129 114.569 115.700 -0.003 0.000 2.025 2 S HA -0.255 4.215 4.470 -0.001 0.000 0.231 2 S C 0.541 175.135 174.600 -0.010 0.000 1.075 2 S CA 1.791 59.986 58.200 -0.008 0.000 1.586 2 S CB -1.073 62.121 63.200 -0.010 0.000 2.055 2 S HN 0.739 nan 8.310 nan 0.000 0.569 3 K N 1.752 122.150 120.400 -0.003 0.000 2.412 3 K HA 0.435 4.754 4.320 -0.001 0.000 0.281 3 K C -0.359 176.240 176.600 -0.002 0.000 1.027 3 K CA -0.219 56.068 56.287 -0.001 0.000 0.989 3 K CB 0.356 32.862 32.500 0.010 0.000 0.935 3 K HN 0.431 nan 8.250 nan 0.000 0.475 4 L N 4.582 125.799 121.223 -0.011 0.000 2.282 4 L HA 0.246 4.586 4.340 -0.001 0.000 0.288 4 L C -0.659 176.209 176.870 -0.004 0.000 1.033 4 L CA 0.048 54.877 54.840 -0.018 0.000 0.807 4 L CB 1.349 43.384 42.059 -0.039 0.000 1.209 4 L HN 0.663 nan 8.230 nan 0.000 0.423 5 E N 5.266 125.471 120.200 0.009 0.000 2.384 5 E HA 0.222 4.572 4.350 -0.001 0.000 0.266 5 E C -1.004 175.589 176.600 -0.011 0.000 1.012 5 E CA 0.073 56.503 56.400 0.049 0.000 0.901 5 E CB 0.761 30.506 29.700 0.074 0.000 0.967 5 E HN 0.526 nan 8.360 nan 0.000 0.435 6 L N 3.924 125.169 121.223 0.037 0.000 2.322 6 L HA 0.362 4.701 4.340 -0.001 0.000 0.281 6 L C -0.788 176.089 176.870 0.012 0.000 1.014 6 L CA -0.888 53.941 54.840 -0.018 0.000 0.815 6 L CB 0.868 42.913 42.059 -0.024 0.000 1.247 6 L HN 0.358 nan 8.230 nan 0.000 0.421 7 L N 5.343 126.522 121.223 -0.073 0.000 2.433 7 L HA 0.389 4.729 4.340 -0.001 0.000 0.256 7 L C -2.234 174.595 176.870 -0.069 0.000 1.063 7 L CA -1.314 53.512 54.840 -0.023 0.000 0.922 7 L CB 1.036 43.005 42.059 -0.150 0.000 1.238 7 L HN 0.306 nan 8.230 nan 0.000 0.466 8 P HA 0.173 nan 4.420 nan 0.000 0.268 8 P C -0.539 176.704 177.300 -0.096 0.000 1.205 8 P CA -0.087 62.787 63.100 -0.378 0.000 0.771 8 P CB 1.260 32.394 31.700 -0.944 0.000 0.858 9 A N 3.072 125.902 122.820 0.017 0.000 2.312 9 A HA 0.586 4.905 4.320 -0.001 0.000 0.328 9 A C -0.645 177.214 177.584 0.457 0.000 1.158 9 A CA -0.622 51.577 52.037 0.270 0.000 0.821 9 A CB 0.958 20.107 19.000 0.248 0.000 1.170 9 A HN 0.345 nan 8.150 nan 0.000 0.490 10 V N 2.920 123.061 119.914 0.378 0.000 2.409 10 V HA 0.306 4.426 4.120 -0.001 0.000 0.290 10 V C -1.292 174.916 176.094 0.191 0.000 1.017 10 V CA -0.576 61.932 62.300 0.346 0.000 0.841 10 V CB 1.442 33.449 31.823 0.306 0.000 1.003 10 V HN 0.913 nan 8.190 nan 0.000 0.426 11 D N 3.307 123.792 120.400 0.141 0.000 2.256 11 D HA 0.576 5.216 4.640 -0.001 0.000 0.240 11 D C -0.484 175.854 176.300 0.063 0.000 1.062 11 D CA -0.053 53.997 54.000 0.083 0.000 0.832 11 D CB 2.259 43.102 40.800 0.073 0.000 1.135 11 D HN 0.270 nan 8.370 nan 0.000 0.484 12 V N 3.029 122.973 119.914 0.051 0.000 2.417 12 V HA 0.587 4.706 4.120 -0.001 0.000 0.291 12 V C -0.013 176.114 176.094 0.055 0.000 1.024 12 V CA -0.682 61.647 62.300 0.050 0.000 0.861 12 V CB 1.536 33.384 31.823 0.041 0.000 0.985 12 V HN 0.386 nan 8.190 nan 0.000 0.436 13 R N 2.929 123.466 120.500 0.061 0.000 2.621 13 R HA 0.463 4.803 4.340 -0.001 0.000 0.284 13 R C -0.342 175.987 176.300 0.049 0.000 0.998 13 R CA -0.413 55.731 56.100 0.073 0.000 0.895 13 R CB 1.095 31.456 30.300 0.102 0.000 1.195 13 R HN 0.750 nan 8.270 nan 0.000 0.450 14 D N 3.202 123.629 120.400 0.045 0.000 2.692 14 D HA -0.180 4.460 4.640 -0.001 0.000 0.233 14 D C 0.682 176.996 176.300 0.023 0.000 1.172 14 D CA 2.329 56.347 54.000 0.030 0.000 0.636 14 D CB -0.939 39.875 40.800 0.022 0.000 1.028 14 D HN 0.997 nan 8.370 nan 0.000 0.419 15 G N -0.401 108.415 108.800 0.026 0.000 2.168 15 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.263 15 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.263 15 G C 0.203 175.118 174.900 0.024 0.000 0.977 15 G CA 0.784 45.898 45.100 0.023 0.000 0.659 15 G HN 0.638 nan 8.290 nan 0.000 0.533 16 Q N -0.456 119.361 119.800 0.028 0.000 2.345 16 Q HA 0.718 5.058 4.340 -0.001 0.000 0.268 16 Q C 0.133 176.158 176.000 0.042 0.000 1.054 16 Q CA -0.310 55.510 55.803 0.029 0.000 0.835 16 Q CB 2.035 30.781 28.738 0.014 0.000 1.339 16 Q HN 0.708 nan 8.270 nan 0.000 0.447 17 A N 1.644 124.498 122.820 0.057 0.000 2.451 17 A HA 0.483 4.802 4.320 -0.001 0.000 0.266 17 A C -0.063 177.542 177.584 0.034 0.000 1.119 17 A CA -0.278 51.796 52.037 0.061 0.000 0.786 17 A CB -0.288 18.784 19.000 0.120 0.000 1.061 17 A HN 0.511 nan 8.150 nan 0.000 0.503 18 V N 0.791 120.709 119.914 0.006 0.000 3.040 18 V HA 0.897 5.017 4.120 -0.001 0.000 0.312 18 V C -0.741 175.353 176.094 0.001 0.000 1.115 18 V CA -1.343 60.975 62.300 0.030 0.000 0.998 18 V CB 2.059 33.904 31.823 0.036 0.000 1.042 18 V HN 0.794 nan 8.190 nan 0.000 0.433 19 R N 2.285 122.825 120.500 0.066 0.000 2.599 19 R HA 0.758 5.098 4.340 -0.001 0.000 0.295 19 R C -0.952 175.384 176.300 0.060 0.000 0.963 19 R CA -0.624 55.502 56.100 0.043 0.000 0.883 19 R CB 1.717 32.048 30.300 0.052 0.000 1.171 19 R HN 0.890 nan 8.270 nan 0.000 0.450 20 L N 0.750 122.009 121.223 0.060 0.000 2.365 20 L HA 0.693 5.033 4.340 -0.001 0.000 0.267 20 L C -0.023 176.859 176.870 0.019 0.000 1.033 20 L CA -1.408 53.469 54.840 0.062 0.000 0.802 20 L CB 1.241 43.374 42.059 0.124 0.000 1.267 20 L HN 0.069 nan 8.230 nan 0.000 0.457 21 V N -0.134 119.777 119.914 -0.006 0.000 2.459 21 V HA 0.303 4.422 4.120 -0.001 0.000 0.295 21 V C 0.011 176.065 176.094 -0.066 0.000 1.029 21 V CA -0.541 61.686 62.300 -0.122 0.000 0.874 21 V CB 1.003 32.733 31.823 -0.156 0.000 0.985 21 V HN 0.799 nan 8.190 nan 0.000 0.438 22 H N 2.919 122.015 119.070 0.043 0.000 2.731 22 H HA -0.229 4.326 4.556 -0.001 0.000 0.305 22 H C 1.598 176.969 175.328 0.071 0.000 1.132 22 H CA 1.092 57.166 56.048 0.044 0.000 1.148 22 H CB -1.340 28.441 29.762 0.031 0.000 1.379 22 H HN 1.446 nan 8.280 nan 0.000 0.398 23 G N 0.389 109.286 108.800 0.163 0.000 2.212 23 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.267 23 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.267 23 G C 0.168 175.252 174.900 0.307 0.000 1.002 23 G CA 0.948 46.174 45.100 0.211 0.000 0.729 23 G HN 0.807 nan 8.290 nan 0.000 0.517 24 E N 0.669 120.985 120.200 0.194 0.000 2.229 24 E HA 0.511 4.861 4.350 -0.001 0.000 0.283 24 E C 0.657 177.219 176.600 -0.065 0.000 1.030 24 E CA -0.085 56.367 56.400 0.086 0.000 0.836 24 E CB 0.642 30.385 29.700 0.071 0.000 1.068 24 E HN 0.201 nan 8.360 nan 0.000 0.401 25 S N 3.099 118.551 115.700 -0.413 0.000 2.552 25 S HA 0.281 4.750 4.470 -0.001 0.000 0.289 25 S C 1.025 175.463 174.600 -0.271 0.000 1.304 25 S CA 1.023 58.838 58.200 -0.642 0.000 1.063 25 S CB 0.124 62.670 63.200 -1.090 0.000 0.848 25 S HN 0.963 nan 8.310 nan 0.000 0.499 26 G N 2.938 111.632 108.800 -0.176 0.000 2.175 26 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 26 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 26 G C 0.584 175.453 174.900 -0.052 0.000 0.982 26 G CA 0.722 45.764 45.100 -0.097 0.000 0.641 26 G HN 1.524 nan 8.290 nan 0.000 0.527 27 T N -0.981 113.552 114.554 -0.035 0.000 3.244 27 T HA 0.497 4.847 4.350 -0.001 0.000 0.254 27 T C 0.415 175.114 174.700 -0.002 0.000 1.024 27 T CA 0.426 62.520 62.100 -0.010 0.000 0.920 27 T CB 0.443 69.316 68.868 0.009 0.000 1.042 27 T HN 0.321 nan 8.240 nan 0.000 0.572 28 E N 2.236 122.433 120.200 -0.006 0.000 2.366 28 E HA 0.289 4.639 4.350 -0.001 0.000 0.266 28 E C -0.243 176.338 176.600 -0.031 0.000 1.015 28 E CA 0.336 56.736 56.400 0.000 0.000 0.906 28 E CB 0.563 30.263 29.700 0.001 0.000 0.979 28 E HN 0.188 nan 8.360 nan 0.000 0.443 29 T N 2.327 116.859 114.554 -0.036 0.000 2.767 29 T HA 0.292 4.642 4.350 -0.001 0.000 0.284 29 T C -0.187 174.385 174.700 -0.213 0.000 0.973 29 T CA -0.599 61.419 62.100 -0.137 0.000 0.996 29 T CB 1.141 69.929 68.868 -0.133 0.000 0.927 29 T HN 0.296 nan 8.240 nan 0.000 0.456 30 S N 2.176 117.713 115.700 -0.272 0.000 2.525 30 S HA 0.363 4.833 4.470 -0.001 0.000 0.278 30 S C -0.391 173.952 174.600 -0.427 0.000 1.234 30 S CA -0.519 57.550 58.200 -0.219 0.000 1.058 30 S CB 0.210 63.337 63.200 -0.122 0.000 0.983 30 S HN 0.684 nan 8.310 nan 0.000 0.495 31 Y N 3.890 124.150 120.300 -0.066 0.000 2.681 31 Y HA 0.369 4.918 4.550 -0.000 0.000 0.267 31 Y C 1.488 177.397 175.900 0.015 0.000 1.166 31 Y CA 0.375 58.465 58.100 -0.015 0.000 1.209 31 Y CB 0.188 38.626 38.460 -0.036 0.000 1.161 31 Y HN 1.083 nan 8.280 nan 0.000 0.534 32 G N 0.224 109.060 108.800 0.059 0.000 2.498 32 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.251 32 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.251 32 G C -0.148 174.784 174.900 0.055 0.000 1.170 32 G CA -0.231 44.898 45.100 0.047 0.000 0.944 32 G HN 0.336 nan 8.290 nan 0.000 0.567 33 S N 1.975 117.700 115.700 0.042 0.000 2.481 33 S HA 0.532 5.002 4.470 -0.001 0.000 0.276 33 S C -0.384 174.240 174.600 0.040 0.000 1.247 33 S CA -0.176 58.041 58.200 0.028 0.000 1.053 33 S CB 1.215 64.419 63.200 0.007 0.000 0.925 33 S HN 0.393 nan 8.310 nan 0.000 0.491 34 P HA -0.082 nan 4.420 nan 0.000 0.217 34 P C 1.540 178.860 177.300 0.034 0.000 1.150 34 P CA 0.402 63.539 63.100 0.063 0.000 0.832 34 P CB 0.053 31.790 31.700 0.061 0.000 0.787 35 L N 0.202 121.435 121.223 0.016 0.000 2.017 35 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 35 L C 2.036 178.888 176.870 -0.031 0.000 1.073 35 L CA 2.063 56.904 54.840 0.001 0.000 0.745 35 L CB -1.282 40.777 42.059 0.001 0.000 0.894 35 L HN -0.153 nan 8.230 nan 0.000 0.432 36 E N 0.054 120.229 120.200 -0.042 0.000 2.106 36 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 36 E C 2.219 178.712 176.600 -0.179 0.000 0.984 36 E CA 1.235 57.584 56.400 -0.085 0.000 0.806 36 E CB -0.527 29.133 29.700 -0.066 0.000 0.750 36 E HN 0.629 nan 8.360 nan 0.000 0.458 37 A N 1.609 124.320 122.820 -0.181 0.000 1.877 37 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 37 A C 2.438 179.670 177.584 -0.586 0.000 1.186 37 A CA 2.164 53.951 52.037 -0.417 0.000 0.620 37 A CB -0.606 18.335 19.000 -0.098 0.000 0.822 37 A HN 0.272 nan 8.150 nan 0.000 0.443 38 A N -0.322 122.384 122.820 -0.189 0.000 1.898 38 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 38 A C 2.171 179.728 177.584 -0.045 0.000 1.181 38 A CA 1.440 53.467 52.037 -0.017 0.000 0.620 38 A CB -0.627 18.414 19.000 0.068 0.000 0.819 38 A HN 0.467 nan 8.150 nan 0.000 0.442 39 L N -0.736 120.437 121.223 -0.083 0.000 2.042 39 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 39 L C 3.099 179.916 176.870 -0.088 0.000 1.076 39 L CA 1.117 55.921 54.840 -0.060 0.000 0.749 39 L CB -0.553 41.471 42.059 -0.057 0.000 0.893 39 L HN 0.457 nan 8.230 nan 0.000 0.432 40 A N -0.450 122.237 122.820 -0.221 0.000 1.902 40 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 40 A C 1.982 179.520 177.584 -0.077 0.000 1.181 40 A CA 1.420 53.310 52.037 -0.245 0.000 0.623 40 A CB -0.958 17.752 19.000 -0.483 0.000 0.818 40 A HN 0.541 nan 8.150 nan 0.000 0.443 41 W N -0.477 120.807 121.300 -0.027 0.000 2.358 41 W HA -0.169 4.490 4.660 -0.001 0.000 0.303 41 W C 2.629 179.149 176.519 0.001 0.000 1.208 41 W CA 0.935 58.267 57.345 -0.022 0.000 1.274 41 W CB -0.196 29.256 29.460 -0.014 0.000 1.138 41 W HN 0.489 nan 8.180 nan 0.000 0.515 42 Q N 1.209 121.142 119.800 0.222 0.000 2.084 42 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 42 Q C 2.324 178.377 176.000 0.088 0.000 0.978 42 Q CA 1.617 57.498 55.803 0.130 0.000 0.844 42 Q CB -0.262 28.524 28.738 0.080 0.000 0.898 42 Q HN 0.182 nan 8.270 nan 0.000 0.426 43 R N -0.525 120.015 120.500 0.065 0.000 2.152 43 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 43 R C 1.741 178.078 176.300 0.062 0.000 1.117 43 R CA 1.468 57.593 56.100 0.043 0.000 0.981 43 R CB 0.032 30.341 30.300 0.015 0.000 0.870 43 R HN 0.128 nan 8.270 nan 0.000 0.451 44 S N -1.132 114.631 115.700 0.104 0.000 2.603 44 S HA 0.146 4.616 4.470 -0.001 0.000 0.220 44 S C 0.820 175.479 174.600 0.099 0.000 0.967 44 S CA 0.667 58.937 58.200 0.116 0.000 0.920 44 S CB 1.004 64.317 63.200 0.188 0.000 0.773 44 S HN 0.694 nan 8.310 nan 0.000 0.529 45 G N 1.057 109.910 108.800 0.088 0.000 2.148 45 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.203 45 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.203 45 G C 0.160 175.101 174.900 0.068 0.000 0.993 45 G CA -0.276 44.861 45.100 0.063 0.000 0.661 45 G HN 0.782 nan 8.290 nan 0.000 0.518 46 A N 0.068 122.948 122.820 0.101 0.000 2.565 46 A HA 0.509 4.829 4.320 -0.001 0.000 0.237 46 A C 1.122 178.751 177.584 0.074 0.000 1.053 46 A CA 1.332 53.430 52.037 0.102 0.000 0.755 46 A CB 0.172 19.266 19.000 0.156 0.000 0.980 46 A HN 0.559 nan 8.150 nan 0.000 0.506 47 E N 0.540 120.788 120.200 0.079 0.000 2.400 47 E HA 0.052 4.402 4.350 -0.001 0.000 0.195 47 E C -0.772 175.757 176.600 -0.119 0.000 1.012 47 E CA 0.384 56.776 56.400 -0.014 0.000 0.875 47 E CB 0.331 30.036 29.700 0.008 0.000 0.859 47 E HN 0.772 nan 8.360 nan 0.000 0.498 48 W N 0.474 121.790 121.300 0.027 0.000 3.033 48 W HA 0.468 5.127 4.660 -0.001 0.000 0.336 48 W C -1.217 175.337 176.519 0.058 0.000 1.173 48 W CA -0.905 56.463 57.345 0.038 0.000 1.185 48 W CB 1.496 30.974 29.460 0.030 0.000 1.425 48 W HN -0.164 nan 8.180 nan 0.000 0.536 49 L N 2.529 123.997 121.223 0.407 0.000 2.356 49 L HA 0.457 4.796 4.340 -0.001 0.000 0.277 49 L C -1.031 176.041 176.870 0.337 0.000 0.996 49 L CA -0.637 54.394 54.840 0.318 0.000 0.822 49 L CB 1.103 43.307 42.059 0.242 0.000 1.256 49 L HN 0.475 nan 8.230 nan 0.000 0.413 50 H N 4.643 123.813 119.070 0.166 0.000 2.641 50 H HA 0.585 5.141 4.556 -0.001 0.000 0.295 50 H C -1.460 173.938 175.328 0.116 0.000 1.070 50 H CA -0.387 55.723 56.048 0.102 0.000 1.257 50 H CB 1.035 30.807 29.762 0.018 0.000 1.393 50 H HN 0.619 nan 8.280 nan 0.000 0.464 51 L N 6.503 127.620 121.223 -0.176 0.000 2.313 51 L HA 0.553 4.893 4.340 -0.001 0.000 0.283 51 L C -1.505 175.261 176.870 -0.173 0.000 1.013 51 L CA -0.682 54.116 54.840 -0.070 0.000 0.816 51 L CB 1.421 43.483 42.059 0.005 0.000 1.236 51 L HN 0.499 nan 8.230 nan 0.000 0.419 52 V N 3.873 123.738 119.914 -0.082 0.000 2.638 52 V HA 0.383 4.503 4.120 -0.001 0.000 0.306 52 V C -0.967 175.106 176.094 -0.034 0.000 1.052 52 V CA -0.746 61.504 62.300 -0.085 0.000 0.885 52 V CB 1.829 33.627 31.823 -0.042 0.000 0.999 52 V HN 0.697 nan 8.190 nan 0.000 0.424 53 D N 3.868 124.241 120.400 -0.044 0.000 2.441 53 D HA 0.318 4.958 4.640 -0.001 0.000 0.221 53 D C 0.891 177.157 176.300 -0.055 0.000 1.156 53 D CA -0.064 53.920 54.000 -0.027 0.000 0.896 53 D CB 1.246 42.034 40.800 -0.020 0.000 1.028 53 D HN 0.464 nan 8.370 nan 0.000 0.509 54 L N 2.463 123.662 121.223 -0.039 0.000 2.156 54 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 54 L C 1.731 178.586 176.870 -0.025 0.000 1.095 54 L CA 0.594 55.370 54.840 -0.107 0.000 0.770 54 L CB -0.003 42.066 42.059 0.017 0.000 0.914 54 L HN 0.330 nan 8.230 nan 0.000 0.439 55 D N 0.477 120.919 120.400 0.070 0.000 2.117 55 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 55 D C 2.223 178.561 176.300 0.063 0.000 0.987 55 D CA 1.575 55.644 54.000 0.113 0.000 0.829 55 D CB 0.126 40.974 40.800 0.080 0.000 0.961 55 D HN 0.312 nan 8.370 nan 0.000 0.460 56 A N 1.269 124.093 122.820 0.007 0.000 1.902 56 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 56 A C 2.353 179.910 177.584 -0.045 0.000 1.181 56 A CA 2.281 54.311 52.037 -0.012 0.000 0.623 56 A CB -0.668 18.318 19.000 -0.022 0.000 0.818 56 A HN 0.246 nan 8.150 nan 0.000 0.443 57 A N -1.349 121.391 122.820 -0.135 0.000 1.902 57 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 57 A C 1.749 179.206 177.584 -0.212 0.000 1.181 57 A CA 1.568 53.457 52.037 -0.246 0.000 0.623 57 A CB -0.624 18.102 19.000 -0.457 0.000 0.818 57 A HN 0.464 nan 8.150 nan 0.000 0.443 58 F N -0.790 119.174 119.950 0.022 0.000 2.789 58 F HA 0.328 4.856 4.527 0.000 0.000 0.300 58 F C 1.883 177.694 175.800 0.018 0.000 1.132 58 F CA 0.058 58.072 58.000 0.022 0.000 1.404 58 F CB -0.425 38.587 39.000 0.020 0.000 1.114 58 F HN 0.363 nan 8.300 nan 0.000 0.584 59 G N 0.844 109.741 108.800 0.162 0.000 2.176 59 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.252 59 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.252 59 G C 0.366 175.323 174.900 0.095 0.000 1.024 59 G CA 0.512 45.672 45.100 0.101 0.000 0.755 59 G HN 0.445 nan 8.290 nan 0.000 0.507 60 T N -1.773 112.850 114.554 0.115 0.000 3.368 60 T HA 0.693 5.043 4.350 -0.001 0.000 0.321 60 T C 1.398 176.135 174.700 0.062 0.000 1.830 60 T CA 0.738 62.887 62.100 0.082 0.000 1.494 60 T CB 0.937 69.859 68.868 0.090 0.000 1.045 60 T HN 2.237 nan 8.240 nan 0.000 0.729 61 G N 2.655 111.481 108.800 0.043 0.000 2.562 61 G HA2 0.029 3.989 3.960 -0.001 0.000 0.250 61 G HA3 0.029 3.989 3.960 -0.001 0.000 0.250 61 G C -0.621 174.298 174.900 0.031 0.000 1.269 61 G CA 0.297 45.416 45.100 0.031 0.000 0.919 61 G HN 1.315 nan 8.290 nan 0.000 0.574 62 D N -2.393 118.021 120.400 0.025 0.000 2.692 62 D HA 0.521 5.161 4.640 -0.001 0.000 0.290 62 D C -0.431 175.881 176.300 0.019 0.000 1.281 62 D CA -0.582 53.430 54.000 0.020 0.000 0.804 62 D CB 0.371 41.178 40.800 0.010 0.000 1.331 62 D HN 0.389 nan 8.370 nan 0.000 0.432 63 N N -0.251 118.459 118.700 0.016 0.000 2.553 63 N HA 0.138 4.878 4.740 -0.001 0.000 0.298 63 N C 0.562 176.079 175.510 0.012 0.000 1.596 63 N CA -0.150 52.910 53.050 0.016 0.000 0.910 63 N CB 1.008 39.507 38.487 0.021 0.000 1.336 63 N HN 0.392 nan 8.380 nan 0.000 0.497 64 R N 1.219 121.724 120.500 0.010 0.000 2.083 64 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 64 R C 1.960 178.265 176.300 0.009 0.000 1.137 64 R CA 1.985 58.090 56.100 0.008 0.000 0.951 64 R CB 0.044 30.348 30.300 0.006 0.000 0.851 64 R HN 0.225 nan 8.270 nan 0.000 0.434 65 A N 0.997 123.823 122.820 0.009 0.000 1.930 65 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 65 A C 2.163 179.753 177.584 0.011 0.000 1.175 65 A CA 1.271 53.314 52.037 0.009 0.000 0.627 65 A CB -0.607 18.398 19.000 0.008 0.000 0.815 65 A HN 0.487 nan 8.150 nan 0.000 0.443 66 L N -0.487 120.744 121.223 0.012 0.000 2.046 66 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 66 L C 2.203 179.084 176.870 0.017 0.000 1.077 66 L CA 1.325 56.174 54.840 0.015 0.000 0.747 66 L CB -0.231 41.838 42.059 0.017 0.000 0.896 66 L HN 0.279 nan 8.230 nan 0.000 0.432 67 I N 0.653 121.233 120.570 0.016 0.000 2.208 67 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 67 I C 2.863 178.989 176.117 0.016 0.000 1.097 67 I CA 1.557 62.867 61.300 0.017 0.000 1.363 67 I CB -1.618 36.388 38.000 0.010 0.000 1.051 67 I HN 0.386 nan 8.210 nan 0.000 0.413 68 A N 0.211 123.039 122.820 0.013 0.000 1.902 68 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 68 A C 2.365 179.956 177.584 0.012 0.000 1.181 68 A CA 1.848 53.892 52.037 0.012 0.000 0.623 68 A CB -0.680 18.325 19.000 0.009 0.000 0.818 68 A HN 0.512 nan 8.150 nan 0.000 0.443 69 E N -0.174 120.033 120.200 0.012 0.000 2.051 69 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 69 E C 1.904 178.513 176.600 0.015 0.000 0.991 69 E CA 1.585 57.992 56.400 0.012 0.000 0.799 69 E CB -0.161 29.545 29.700 0.011 0.000 0.748 69 E HN 0.329 nan 8.360 nan 0.000 0.449 70 V N 1.317 121.244 119.914 0.020 0.000 2.287 70 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 70 V C 2.492 178.604 176.094 0.030 0.000 1.053 70 V CA 1.956 64.273 62.300 0.028 0.000 1.027 70 V CB -0.939 30.907 31.823 0.039 0.000 0.646 70 V HN 0.459 nan 8.190 nan 0.000 0.447 71 A N -0.842 121.995 122.820 0.028 0.000 1.902 71 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 71 A C 2.265 179.859 177.584 0.017 0.000 1.181 71 A CA 1.952 54.005 52.037 0.026 0.000 0.623 71 A CB -0.586 18.427 19.000 0.022 0.000 0.818 71 A HN 0.516 nan 8.150 nan 0.000 0.443 72 Q N -0.161 119.646 119.800 0.013 0.000 2.170 72 Q HA -0.137 4.202 4.340 -0.001 0.000 0.203 72 Q C 2.095 178.099 176.000 0.006 0.000 0.976 72 Q CA 1.688 57.495 55.803 0.007 0.000 0.858 72 Q CB -0.395 28.347 28.738 0.006 0.000 0.907 72 Q HN 0.588 nan 8.270 nan 0.000 0.433 73 A N 0.112 122.937 122.820 0.010 0.000 2.119 73 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 73 A C 0.998 178.588 177.584 0.010 0.000 1.153 73 A CA 0.363 52.405 52.037 0.008 0.000 0.692 73 A CB -0.112 18.893 19.000 0.009 0.000 0.799 73 A HN 0.245 nan 8.150 nan 0.000 0.458 74 M N 1.130 120.739 119.600 0.014 0.000 2.146 74 M HA 0.182 4.661 4.480 -0.001 0.000 0.357 74 M C -0.426 175.871 176.300 -0.004 0.000 1.261 74 M CA -0.203 55.106 55.300 0.015 0.000 1.106 74 M CB 0.723 33.340 32.600 0.028 0.000 1.612 74 M HN 0.151 nan 8.290 nan 0.000 0.470 75 D N 2.435 122.829 120.400 -0.010 0.000 2.350 75 D HA 0.171 4.811 4.640 -0.001 0.000 0.213 75 D C 0.799 177.068 176.300 -0.052 0.000 1.031 75 D CA 0.405 54.389 54.000 -0.027 0.000 0.861 75 D CB 0.552 41.339 40.800 -0.021 0.000 0.926 75 D HN 0.615 nan 8.370 nan 0.000 0.520 76 I N -2.323 118.215 120.570 -0.053 0.000 3.204 76 I HA 0.342 4.511 4.170 -0.001 0.000 0.313 76 I C 0.066 176.078 176.117 -0.174 0.000 1.082 76 I CA -1.117 60.119 61.300 -0.108 0.000 1.033 76 I CB 1.119 39.081 38.000 -0.063 0.000 1.304 76 I HN -0.452 nan 8.210 nan 0.000 0.536 77 K N 1.459 121.636 120.400 -0.372 0.000 2.436 77 K HA 0.401 4.721 4.320 -0.001 0.000 0.275 77 K C -1.028 175.441 176.600 -0.218 0.000 0.999 77 K CA -0.259 55.675 56.287 -0.588 0.000 0.980 77 K CB 1.126 32.670 32.500 -1.594 0.000 0.919 77 K HN 0.378 nan 8.250 nan 0.000 0.484 78 V N 2.494 122.400 119.914 -0.014 0.000 2.531 78 V HA 0.176 4.296 4.120 -0.001 0.000 0.301 78 V C -0.573 175.739 176.094 0.362 0.000 1.034 78 V CA -0.768 61.659 62.300 0.212 0.000 0.865 78 V CB 1.638 33.519 31.823 0.097 0.000 0.995 78 V HN 0.786 nan 8.190 nan 0.000 0.424 79 E N 4.203 124.644 120.200 0.402 0.000 2.145 79 E HA 0.589 4.939 4.350 -0.001 0.000 0.270 79 E C -1.746 174.856 176.600 0.004 0.000 0.906 79 E CA -0.708 55.835 56.400 0.238 0.000 0.761 79 E CB 1.761 31.555 29.700 0.157 0.000 1.116 79 E HN 0.507 nan 8.360 nan 0.000 0.408 80 L N 3.643 124.856 121.223 -0.017 0.000 2.341 80 L HA 0.586 4.926 4.340 -0.001 0.000 0.278 80 L C -1.039 175.774 176.870 -0.096 0.000 1.005 80 L CA -0.161 54.634 54.840 -0.075 0.000 0.818 80 L CB 1.775 43.824 42.059 -0.016 0.000 1.259 80 L HN 0.505 nan 8.230 nan 0.000 0.418 81 S N 2.579 118.195 115.700 -0.140 0.000 2.618 81 S HA 0.937 5.406 4.470 -0.001 0.000 0.277 81 S C -0.789 173.769 174.600 -0.069 0.000 1.138 81 S CA 0.022 58.170 58.200 -0.086 0.000 0.844 81 S CB 1.658 64.803 63.200 -0.093 0.000 1.127 81 S HN 1.468 nan 8.310 nan 0.000 0.474 82 G N 0.660 109.432 108.800 -0.046 0.000 2.951 82 G HA2 0.456 4.415 3.960 -0.001 0.000 0.508 82 G HA3 0.456 4.415 3.960 -0.001 0.000 0.508 82 G C 0.719 175.592 174.900 -0.046 0.000 1.203 82 G CA 0.212 45.273 45.100 -0.066 0.000 1.209 82 G HN 1.992 nan 8.290 nan 0.000 0.552 83 G N 0.423 109.195 108.800 -0.047 0.000 2.179 83 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 83 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 83 G C 0.571 175.459 174.900 -0.019 0.000 1.010 83 G CA 0.530 45.610 45.100 -0.034 0.000 0.736 83 G HN 1.575 nan 8.290 nan 0.000 0.513 84 I N 0.115 120.696 120.570 0.018 0.000 2.311 84 I HA 0.287 4.457 4.170 -0.001 0.000 0.297 84 I C 1.441 177.601 176.117 0.072 0.000 1.131 84 I CA 0.127 61.467 61.300 0.067 0.000 1.289 84 I CB 0.439 38.511 38.000 0.120 0.000 1.446 84 I HN 0.155 nan 8.210 nan 0.000 0.524 85 R N 3.251 123.661 120.500 -0.149 0.000 2.539 85 R HA 0.148 4.488 4.340 -0.001 0.000 0.342 85 R C -0.822 174.822 176.300 -1.093 0.000 0.941 85 R CA -0.231 55.603 56.100 -0.443 0.000 1.146 85 R CB 0.521 30.677 30.300 -0.240 0.000 1.541 85 R HN 0.704 nan 8.270 nan 0.000 0.525 86 D N -2.252 117.589 120.400 -0.932 0.000 2.692 86 D HA 0.087 4.727 4.640 -0.001 0.000 0.303 86 D C -0.106 176.103 176.300 -0.152 0.000 1.278 86 D CA -0.652 52.820 54.000 -0.881 0.000 0.852 86 D CB 0.189 40.706 40.800 -0.472 0.000 1.375 86 D HN -0.363 nan 8.370 nan 0.000 0.453 87 D N -0.455 119.974 120.400 0.048 0.000 2.117 87 D HA -0.089 4.551 4.640 -0.001 0.000 0.198 87 D C 1.020 177.409 176.300 0.147 0.000 0.982 87 D CA 1.131 55.293 54.000 0.271 0.000 0.828 87 D CB -0.032 40.905 40.800 0.228 0.000 0.967 87 D HN 0.376 nan 8.370 nan 0.000 0.464 88 D N -0.125 120.309 120.400 0.056 0.000 2.097 88 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 88 D C 2.253 178.573 176.300 0.034 0.000 0.989 88 D CA 1.911 55.932 54.000 0.036 0.000 0.827 88 D CB -0.539 40.264 40.800 0.005 0.000 0.966 88 D HN 0.325 nan 8.370 nan 0.000 0.456 89 T N -0.242 114.323 114.554 0.017 0.000 2.746 89 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 89 T C 2.052 176.788 174.700 0.059 0.000 1.039 89 T CA 0.705 62.817 62.100 0.020 0.000 1.142 89 T CB -0.560 68.301 68.868 -0.012 0.000 0.866 89 T HN 0.028 nan 8.240 nan 0.000 0.444 90 L N 1.999 123.298 121.223 0.127 0.000 2.046 90 L HA 0.242 4.581 4.340 -0.001 0.000 0.208 90 L C 2.880 179.774 176.870 0.040 0.000 1.077 90 L CA 1.726 56.644 54.840 0.130 0.000 0.747 90 L CB -1.403 40.815 42.059 0.264 0.000 0.896 90 L HN 0.365 nan 8.230 nan 0.000 0.432 91 A N -0.458 122.398 122.820 0.060 0.000 1.883 91 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 91 A C 2.454 180.049 177.584 0.018 0.000 1.186 91 A CA 2.115 54.174 52.037 0.036 0.000 0.624 91 A CB -1.239 17.794 19.000 0.055 0.000 0.822 91 A HN 0.575 nan 8.150 nan 0.000 0.444 92 A N -0.322 122.511 122.820 0.021 0.000 1.898 92 A HA 0.188 4.508 4.320 -0.001 0.000 0.216 92 A C 2.516 180.105 177.584 0.007 0.000 1.181 92 A CA 2.075 54.120 52.037 0.014 0.000 0.620 92 A CB -1.029 17.978 19.000 0.013 0.000 0.819 92 A HN 1.073 nan 8.150 nan 0.000 0.442 93 A N -0.160 122.664 122.820 0.006 0.000 1.877 93 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 93 A C 2.149 179.726 177.584 -0.011 0.000 1.186 93 A CA 1.569 53.605 52.037 -0.001 0.000 0.620 93 A CB -0.647 18.355 19.000 0.003 0.000 0.822 93 A HN 0.470 nan 8.150 nan 0.000 0.443 94 L N -0.857 120.348 121.223 -0.030 0.000 2.201 94 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 94 L C 2.912 179.773 176.870 -0.014 0.000 1.105 94 L CA 0.765 55.579 54.840 -0.044 0.000 0.775 94 L CB -0.426 41.571 42.059 -0.104 0.000 0.913 94 L HN 0.442 nan 8.230 nan 0.000 0.440 95 A N 0.026 122.844 122.820 -0.004 0.000 2.121 95 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 95 A C 2.323 179.910 177.584 0.005 0.000 1.154 95 A CA 1.671 53.712 52.037 0.005 0.000 0.679 95 A CB -0.815 18.191 19.000 0.010 0.000 0.795 95 A HN 0.523 nan 8.150 nan 0.000 0.458 96 T N -3.496 111.060 114.554 0.004 0.000 3.025 96 T HA 0.225 4.575 4.350 -0.001 0.000 0.270 96 T C 1.549 176.252 174.700 0.005 0.000 1.126 96 T CA 1.212 63.316 62.100 0.006 0.000 1.105 96 T CB -0.652 68.221 68.868 0.009 0.000 0.884 96 T HN 1.690 nan 8.240 nan 0.000 0.522 97 G N 1.068 109.869 108.800 0.003 0.000 2.153 97 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.252 97 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.252 97 G C 0.458 175.358 174.900 0.001 0.000 0.994 97 G CA 0.103 45.203 45.100 0.000 0.000 0.698 97 G HN 1.414 nan 8.290 nan 0.000 0.521 98 C N -0.646 118.660 119.300 0.011 0.000 2.665 98 C HA 0.619 5.078 4.460 -0.001 0.000 0.416 98 C C 2.108 177.120 174.990 0.037 0.000 1.305 98 C CA 0.554 59.591 59.018 0.030 0.000 1.903 98 C CB 0.138 27.904 27.740 0.044 0.000 2.704 98 C HN 0.484 nan 8.230 nan 0.000 0.629 99 T N 1.511 116.100 114.554 0.058 0.000 2.746 99 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 99 T C 0.823 175.610 174.700 0.145 0.000 1.039 99 T CA 1.908 64.054 62.100 0.076 0.000 1.142 99 T CB -0.287 68.589 68.868 0.013 0.000 0.866 99 T HN 0.966 nan 8.240 nan 0.000 0.444 100 R N -0.131 120.481 120.500 0.186 0.000 2.716 100 R HA 0.613 4.953 4.340 -0.001 0.000 0.271 100 R C -1.497 174.850 176.300 0.077 0.000 1.028 100 R CA -1.058 55.111 56.100 0.116 0.000 0.883 100 R CB 1.326 31.702 30.300 0.127 0.000 1.250 100 R HN 0.071 nan 8.270 nan 0.000 0.465 101 V N -1.397 118.533 119.914 0.026 0.000 2.975 101 V HA 0.619 4.738 4.120 -0.001 0.000 0.318 101 V C -0.568 175.532 176.094 0.010 0.000 1.077 101 V CA -1.032 61.274 62.300 0.010 0.000 1.000 101 V CB 1.823 33.643 31.823 -0.006 0.000 1.066 101 V HN 0.879 nan 8.190 nan 0.000 0.452 102 N N 1.636 120.345 118.700 0.015 0.000 2.321 102 N HA 0.687 5.427 4.740 -0.001 0.000 0.299 102 N C -1.364 174.175 175.510 0.049 0.000 1.048 102 N CA -0.755 52.314 53.050 0.031 0.000 0.836 102 N CB 2.109 40.629 38.487 0.055 0.000 1.269 102 N HN 0.599 nan 8.380 nan 0.000 0.486 103 L N 1.002 122.264 121.223 0.065 0.000 2.329 103 L HA 0.576 4.915 4.340 -0.001 0.000 0.279 103 L C 0.957 177.887 176.870 0.100 0.000 1.014 103 L CA -0.400 54.508 54.840 0.112 0.000 0.814 103 L CB 1.723 43.868 42.059 0.142 0.000 1.257 103 L HN 0.759 nan 8.230 nan 0.000 0.424 104 G N 0.334 109.192 108.800 0.097 0.000 2.449 104 G HA2 0.012 3.972 3.960 -0.001 0.000 0.192 104 G HA3 0.012 3.972 3.960 -0.001 0.000 0.192 104 G C 0.966 175.916 174.900 0.084 0.000 1.776 104 G CA 0.544 45.689 45.100 0.076 0.000 0.699 104 G HN 0.473 nan 8.290 nan 0.000 0.745 105 T N 2.342 116.937 114.554 0.068 0.000 2.653 105 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 105 T C 2.684 177.442 174.700 0.096 0.000 1.035 105 T CA 2.348 64.491 62.100 0.072 0.000 1.154 105 T CB -0.603 68.296 68.868 0.052 0.000 0.862 105 T HN 0.470 nan 8.240 nan 0.000 0.441 106 A N 1.353 124.245 122.820 0.120 0.000 1.958 106 A HA -0.074 4.246 4.320 -0.001 0.000 0.221 106 A C 2.609 180.322 177.584 0.214 0.000 1.178 106 A CA 2.226 54.375 52.037 0.186 0.000 0.642 106 A CB -1.104 18.110 19.000 0.356 0.000 0.816 106 A HN 0.580 nan 8.150 nan 0.000 0.453 107 A N -0.799 122.127 122.820 0.176 0.000 1.969 107 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 107 A C 2.124 179.780 177.584 0.121 0.000 1.169 107 A CA 1.383 53.508 52.037 0.147 0.000 0.635 107 A CB -0.413 18.660 19.000 0.122 0.000 0.810 107 A HN 0.495 nan 8.150 nan 0.000 0.445 108 L N -1.252 120.037 121.223 0.109 0.000 2.127 108 L HA -0.047 4.293 4.340 -0.001 0.000 0.203 108 L C 2.468 179.407 176.870 0.114 0.000 1.080 108 L CA 1.092 55.991 54.840 0.098 0.000 0.768 108 L CB -0.468 41.642 42.059 0.084 0.000 0.924 108 L HN 0.401 nan 8.230 nan 0.000 0.444 109 E N -0.321 119.951 120.200 0.120 0.000 2.122 109 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 109 E C 0.600 177.262 176.600 0.102 0.000 0.977 109 E CA 1.325 57.795 56.400 0.116 0.000 0.820 109 E CB 0.254 30.011 29.700 0.096 0.000 0.770 109 E HN 0.387 nan 8.360 nan 0.000 0.462 110 T N -1.024 113.606 114.554 0.127 0.000 3.317 110 T HA 0.232 4.582 4.350 -0.001 0.000 0.361 110 T C -2.449 172.372 174.700 0.203 0.000 1.499 110 T CA -1.858 60.332 62.100 0.150 0.000 1.529 110 T CB 1.229 70.182 68.868 0.141 0.000 0.997 110 T HN -0.202 nan 8.240 nan 0.000 0.624 111 P HA -0.048 nan 4.420 nan 0.000 0.218 111 P C 1.076 178.451 177.300 0.124 0.000 1.149 111 P CA 1.070 64.248 63.100 0.130 0.000 0.817 111 P CB 0.349 32.107 31.700 0.096 0.000 0.785 112 E N -1.317 118.961 120.200 0.130 0.000 2.150 112 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 112 E C 1.771 178.458 176.600 0.144 0.000 0.985 112 E CA 0.910 57.377 56.400 0.112 0.000 0.814 112 E CB -0.859 28.904 29.700 0.105 0.000 0.752 112 E HN 0.295 nan 8.360 nan 0.000 0.466 113 W N 0.506 121.823 121.300 0.029 0.000 2.379 113 W HA -0.166 4.495 4.660 0.001 0.000 0.307 113 W C 1.872 178.413 176.519 0.037 0.000 1.200 113 W CA 1.155 58.519 57.345 0.031 0.000 1.297 113 W CB -0.389 29.088 29.460 0.028 0.000 1.140 113 W HN -0.150 nan 8.180 nan 0.000 0.507 114 V N 1.555 121.510 119.914 0.069 0.000 2.332 114 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 114 V C 2.534 178.531 176.094 -0.163 0.000 1.055 114 V CA 2.245 64.468 62.300 -0.129 0.000 1.038 114 V CB -1.797 30.063 31.823 0.061 0.000 0.651 114 V HN 0.332 nan 8.190 nan 0.000 0.450 115 A N -0.211 122.570 122.820 -0.064 0.000 1.908 115 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 115 A C 2.362 179.880 177.584 -0.109 0.000 1.181 115 A CA 2.395 54.396 52.037 -0.059 0.000 0.627 115 A CB -0.523 18.471 19.000 -0.009 0.000 0.818 115 A HN 0.553 nan 8.150 nan 0.000 0.445 116 K N -0.001 120.312 120.400 -0.144 0.000 2.026 116 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 116 K C 1.952 178.418 176.600 -0.223 0.000 1.048 116 K CA 1.932 58.126 56.287 -0.156 0.000 0.929 116 K CB -0.382 32.036 32.500 -0.137 0.000 0.713 116 K HN 0.449 nan 8.250 nan 0.000 0.439 117 V N -0.945 118.735 119.914 -0.390 0.000 2.427 117 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 117 V C 2.138 178.142 176.094 -0.150 0.000 1.051 117 V CA 1.318 63.426 62.300 -0.320 0.000 1.048 117 V CB -0.599 30.821 31.823 -0.671 0.000 0.666 117 V HN 0.237 nan 8.190 nan 0.000 0.456 118 I N 1.440 121.909 120.570 -0.169 0.000 2.163 118 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 118 I C 3.003 179.071 176.117 -0.082 0.000 1.085 118 I CA 1.900 63.141 61.300 -0.098 0.000 1.347 118 I CB -0.707 37.241 38.000 -0.086 0.000 1.044 118 I HN 0.389 nan 8.210 nan 0.000 0.408 119 A N 0.209 122.972 122.820 -0.096 0.000 1.908 119 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 119 A C 2.207 179.718 177.584 -0.121 0.000 1.181 119 A CA 1.904 53.887 52.037 -0.089 0.000 0.627 119 A CB -0.575 18.378 19.000 -0.080 0.000 0.818 119 A HN 0.466 nan 8.150 nan 0.000 0.445 120 E N -1.806 118.287 120.200 -0.178 0.000 2.216 120 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 120 E C 1.228 177.552 176.600 -0.461 0.000 0.988 120 E CA 0.893 57.094 56.400 -0.331 0.000 0.834 120 E CB 0.000 29.448 29.700 -0.421 0.000 0.772 120 E HN 0.744 nan 8.360 nan 0.000 0.479 121 H N -1.548 117.474 119.070 -0.080 0.000 3.170 121 H HA 0.220 4.775 4.556 -0.001 0.000 0.264 121 H C 1.178 176.474 175.328 -0.055 0.000 1.113 121 H CA 0.504 56.514 56.048 -0.063 0.000 1.194 121 H CB 1.185 30.905 29.762 -0.070 0.000 1.553 121 H HN 0.210 nan 8.280 nan 0.000 0.538 122 G N 2.678 111.488 108.800 0.018 0.000 2.583 122 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.292 122 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.292 122 G C 0.835 175.733 174.900 -0.003 0.000 1.203 122 G CA 0.745 45.841 45.100 -0.006 0.000 0.987 122 G HN 0.482 nan 8.290 nan 0.000 0.554 123 D N 0.989 121.390 120.400 0.001 0.000 2.352 123 D HA 0.059 4.699 4.640 -0.001 0.000 0.232 123 D C 1.683 177.995 176.300 0.020 0.000 1.055 123 D CA 1.015 55.014 54.000 -0.002 0.000 0.891 123 D CB -0.172 40.630 40.800 0.003 0.000 0.897 123 D HN 0.636 nan 8.370 nan 0.000 0.529 124 K N -0.161 120.258 120.400 0.033 0.000 2.555 124 K HA 0.067 4.387 4.320 -0.001 0.000 0.193 124 K C 0.263 176.863 176.600 0.001 0.000 1.032 124 K CA 0.227 56.533 56.287 0.032 0.000 1.004 124 K CB 0.527 33.048 32.500 0.035 0.000 0.804 124 K HN 0.233 nan 8.250 nan 0.000 0.496 125 I N 1.058 121.619 120.570 -0.015 0.000 2.378 125 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 125 I C -0.175 175.902 176.117 -0.066 0.000 0.992 125 I CA -0.856 60.417 61.300 -0.045 0.000 1.154 125 I CB 1.277 39.237 38.000 -0.065 0.000 1.315 125 I HN -0.144 nan 8.210 nan 0.000 0.448 126 A N 6.175 128.959 122.820 -0.059 0.000 2.413 126 A HA 0.840 5.159 4.320 -0.001 0.000 0.307 126 A C -1.033 176.521 177.584 -0.049 0.000 1.087 126 A CA -0.558 51.422 52.037 -0.095 0.000 0.750 126 A CB 1.865 20.817 19.000 -0.081 0.000 1.296 126 A HN 0.381 nan 8.150 nan 0.000 0.423 127 V N 1.134 121.021 119.914 -0.046 0.000 2.417 127 V HA 0.598 4.718 4.120 -0.001 0.000 0.291 127 V C 0.881 177.048 176.094 0.122 0.000 1.024 127 V CA -0.190 62.150 62.300 0.065 0.000 0.861 127 V CB 1.613 33.513 31.823 0.128 0.000 0.985 127 V HN 1.181 nan 8.190 nan 0.000 0.436 128 G N 5.112 113.967 108.800 0.092 0.000 2.370 128 G HA2 0.562 4.522 3.960 -0.001 0.000 0.272 128 G HA3 0.562 4.522 3.960 -0.001 0.000 0.272 128 G C -0.726 174.217 174.900 0.072 0.000 1.208 128 G CA -0.359 44.787 45.100 0.077 0.000 0.856 128 G HN 0.605 nan 8.290 nan 0.000 0.500 129 L N 2.664 123.916 121.223 0.048 0.000 2.319 129 L HA 0.323 4.663 4.340 -0.001 0.000 0.281 129 L C -1.006 175.858 176.870 -0.011 0.000 1.005 129 L CA -0.910 53.933 54.840 0.005 0.000 0.828 129 L CB 1.942 43.974 42.059 -0.046 0.000 1.227 129 L HN 0.335 nan 8.230 nan 0.000 0.415 130 D N 3.064 123.460 120.400 -0.006 0.000 2.454 130 D HA 0.366 5.005 4.640 -0.001 0.000 0.225 130 D C -0.515 175.774 176.300 -0.018 0.000 1.081 130 D CA -0.004 53.994 54.000 -0.004 0.000 0.864 130 D CB 1.977 42.785 40.800 0.012 0.000 1.040 130 D HN 0.015 nan 8.370 nan 0.000 0.517 131 V N 2.962 122.858 119.914 -0.030 0.000 2.435 131 V HA 0.458 4.578 4.120 -0.001 0.000 0.290 131 V C 0.330 176.404 176.094 -0.033 0.000 1.030 131 V CA -0.881 61.390 62.300 -0.047 0.000 0.881 131 V CB 1.866 33.644 31.823 -0.075 0.000 0.983 131 V HN 0.334 nan 8.190 nan 0.000 0.445 132 R N 3.008 123.487 120.500 -0.035 0.000 2.352 132 R HA 0.556 4.895 4.340 -0.001 0.000 0.304 132 R C 0.861 177.143 176.300 -0.030 0.000 1.104 132 R CA 0.681 56.764 56.100 -0.029 0.000 0.991 132 R CB 0.759 31.042 30.300 -0.029 0.000 1.140 132 R HN 1.081 nan 8.270 nan 0.000 0.540 133 G N 2.247 111.031 108.800 -0.026 0.000 2.687 133 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.303 133 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.303 133 G C 0.537 175.421 174.900 -0.027 0.000 1.209 133 G CA 0.765 45.854 45.100 -0.018 0.000 0.968 133 G HN 0.641 nan 8.290 nan 0.000 0.549 134 T N -1.788 112.756 114.554 -0.016 0.000 3.132 134 T HA 0.566 4.915 4.350 -0.001 0.000 0.274 134 T C 0.450 175.127 174.700 -0.039 0.000 1.011 134 T CA 1.166 63.252 62.100 -0.025 0.000 0.899 134 T CB 0.527 69.428 68.868 0.056 0.000 1.089 134 T HN 0.811 nan 8.240 nan 0.000 0.543 135 T N 2.505 117.036 114.554 -0.038 0.000 2.855 135 T HA 0.658 5.008 4.350 -0.001 0.000 0.281 135 T C -0.377 174.297 174.700 -0.043 0.000 1.007 135 T CA -0.704 61.376 62.100 -0.035 0.000 1.009 135 T CB 1.644 70.496 68.868 -0.026 0.000 0.983 135 T HN 0.223 nan 8.240 nan 0.000 0.455 136 L N 2.453 123.653 121.223 -0.037 0.000 2.343 136 L HA 0.646 4.985 4.340 -0.001 0.000 0.275 136 L C 0.525 177.385 176.870 -0.017 0.000 1.056 136 L CA -0.937 53.885 54.840 -0.030 0.000 0.804 136 L CB 1.050 43.093 42.059 -0.026 0.000 1.203 136 L HN 0.325 nan 8.230 nan 0.000 0.440 137 R N 0.671 121.166 120.500 -0.008 0.000 2.803 137 R HA 0.745 5.085 4.340 -0.001 0.000 0.276 137 R C -0.641 175.670 176.300 0.019 0.000 0.978 137 R CA -0.318 55.782 56.100 -0.001 0.000 0.939 137 R CB 2.292 32.591 30.300 -0.001 0.000 1.179 137 R HN 0.809 nan 8.270 nan 0.000 0.472 138 G N 0.815 109.632 108.800 0.028 0.000 3.251 138 G HA2 0.409 4.369 3.960 -0.001 0.000 0.248 138 G HA3 0.409 4.369 3.960 -0.001 0.000 0.248 138 G C -0.259 174.679 174.900 0.063 0.000 1.320 138 G CA -0.424 44.705 45.100 0.047 0.000 0.982 138 G HN 0.542 nan 8.290 nan 0.000 0.575 139 R N -1.068 119.477 120.500 0.075 0.000 2.531 139 R HA 0.250 4.589 4.340 -0.001 0.000 0.316 139 R C 1.431 177.804 176.300 0.122 0.000 0.955 139 R CA 0.356 56.520 56.100 0.106 0.000 1.120 139 R CB 1.179 31.528 30.300 0.081 0.000 1.361 139 R HN 0.541 nan 8.270 nan 0.000 0.534 140 G N 0.103 108.976 108.800 0.122 0.000 3.287 140 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.172 140 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.172 140 G C 0.154 175.188 174.900 0.224 0.000 1.922 140 G CA -0.085 45.112 45.100 0.161 0.000 0.952 140 G HN 0.457 nan 8.290 nan 0.000 0.520 141 W N 1.773 123.085 121.300 0.020 0.000 3.132 141 W HA 0.367 5.025 4.660 -0.003 0.000 0.364 141 W C 0.274 176.804 176.519 0.018 0.000 1.129 141 W CA 0.391 57.746 57.345 0.017 0.000 1.815 141 W CB 0.360 29.826 29.460 0.011 0.000 1.099 141 W HN 0.281 nan 8.180 nan 0.000 0.605 142 T N -0.976 113.589 114.554 0.019 0.000 3.254 142 T HA 0.283 4.633 4.350 -0.001 0.000 0.385 142 T C 0.979 175.615 174.700 -0.106 0.000 1.528 142 T CA -0.664 61.359 62.100 -0.127 0.000 1.212 142 T CB 1.112 70.008 68.868 0.047 0.000 1.145 142 T HN 0.324 nan 8.240 nan 0.000 0.631 143 R N 1.507 121.903 120.500 -0.173 0.000 2.075 143 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 143 R C 0.254 176.496 176.300 -0.097 0.000 1.126 143 R CA 0.859 56.892 56.100 -0.111 0.000 0.963 143 R CB -0.034 30.192 30.300 -0.123 0.000 0.858 143 R HN 0.507 nan 8.270 nan 0.000 0.435 144 D N -1.059 119.259 120.400 -0.136 0.000 2.348 144 D HA 0.082 4.722 4.640 -0.001 0.000 0.253 144 D C 0.282 176.544 176.300 -0.064 0.000 1.161 144 D CA 0.278 54.220 54.000 -0.097 0.000 0.876 144 D CB 1.722 42.452 40.800 -0.116 0.000 1.160 144 D HN 0.391 nan 8.370 nan 0.000 0.459 145 G N 1.587 110.370 108.800 -0.028 0.000 2.739 145 G HA2 0.490 4.450 3.960 -0.001 0.000 0.200 145 G HA3 0.490 4.450 3.960 -0.001 0.000 0.200 145 G C 0.583 175.491 174.900 0.014 0.000 1.069 145 G CA 0.457 45.559 45.100 0.004 0.000 0.768 145 G HN 0.838 nan 8.290 nan 0.000 0.565 146 G N -0.340 108.460 108.800 0.001 0.000 2.359 146 G HA2 0.280 4.240 3.960 -0.001 0.000 0.314 146 G HA3 0.280 4.240 3.960 -0.001 0.000 0.314 146 G C -1.939 172.960 174.900 -0.002 0.000 1.364 146 G CA -0.272 44.833 45.100 0.008 0.000 0.978 146 G HN 0.331 nan 8.290 nan 0.000 0.615 147 D N -0.628 119.778 120.400 0.009 0.000 2.350 147 D HA 0.389 5.028 4.640 -0.001 0.000 0.249 147 D C 1.752 178.040 176.300 -0.020 0.000 1.119 147 D CA -0.384 53.625 54.000 0.014 0.000 0.886 147 D CB 1.232 42.063 40.800 0.051 0.000 1.195 147 D HN 0.533 nan 8.370 nan 0.000 0.437 148 L N 4.829 126.001 121.223 -0.085 0.000 2.013 148 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 148 L C 1.259 177.981 176.870 -0.247 0.000 1.073 148 L CA 1.816 56.520 54.840 -0.226 0.000 0.753 148 L CB -0.850 40.966 42.059 -0.406 0.000 0.890 148 L HN 0.669 nan 8.230 nan 0.000 0.432 149 Y N 0.052 120.322 120.300 -0.050 0.000 2.314 149 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 149 Y C 2.548 178.424 175.900 -0.040 0.000 1.129 149 Y CA 1.455 59.523 58.100 -0.052 0.000 1.201 149 Y CB -0.415 38.022 38.460 -0.039 0.000 0.999 149 Y HN 0.333 nan 8.280 nan 0.000 0.541 150 E N -0.568 119.702 120.200 0.117 0.000 2.077 150 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 150 E C 2.034 178.656 176.600 0.037 0.000 0.989 150 E CA 1.771 58.212 56.400 0.068 0.000 0.800 150 E CB -0.233 29.500 29.700 0.056 0.000 0.746 150 E HN 0.382 nan 8.360 nan 0.000 0.452 151 T N 1.566 116.126 114.554 0.009 0.000 2.777 151 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 151 T C 1.978 176.664 174.700 -0.022 0.000 1.040 151 T CA 0.734 62.833 62.100 -0.001 0.000 1.141 151 T CB -0.177 68.680 68.868 -0.019 0.000 0.868 151 T HN 0.063 nan 8.240 nan 0.000 0.444 152 L N 0.758 121.925 121.223 -0.094 0.000 2.083 152 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 152 L C 2.511 179.369 176.870 -0.020 0.000 1.083 152 L CA 1.425 56.169 54.840 -0.160 0.000 0.752 152 L CB -0.438 41.466 42.059 -0.259 0.000 0.899 152 L HN 0.251 nan 8.230 nan 0.000 0.433 153 D N -0.194 120.221 120.400 0.024 0.000 2.097 153 D HA -0.232 4.408 4.640 -0.001 0.000 0.195 153 D C 2.337 178.671 176.300 0.055 0.000 0.989 153 D CA 1.166 55.196 54.000 0.049 0.000 0.827 153 D CB 0.068 40.900 40.800 0.053 0.000 0.966 153 D HN 0.036 nan 8.370 nan 0.000 0.456 154 R N -0.267 120.264 120.500 0.052 0.000 2.073 154 R HA -0.088 4.252 4.340 -0.001 0.000 0.234 154 R C 2.418 178.763 176.300 0.074 0.000 1.134 154 R CA 1.118 57.252 56.100 0.056 0.000 0.952 154 R CB -0.312 30.020 30.300 0.053 0.000 0.850 154 R HN 0.269 nan 8.270 nan 0.000 0.433 155 L N 0.801 122.086 121.223 0.105 0.000 2.093 155 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 155 L C 2.156 179.131 176.870 0.175 0.000 1.085 155 L CA 0.935 55.871 54.840 0.159 0.000 0.755 155 L CB -0.583 41.647 42.059 0.284 0.000 0.904 155 L HN 0.249 nan 8.230 nan 0.000 0.435 156 N N 0.679 119.498 118.700 0.197 0.000 2.036 156 N HA -0.203 4.537 4.740 -0.001 0.000 0.195 156 N C 1.719 177.283 175.510 0.089 0.000 1.037 156 N CA 1.463 54.612 53.050 0.165 0.000 0.855 156 N CB -0.182 38.382 38.487 0.128 0.000 1.033 156 N HN 0.314 nan 8.380 nan 0.000 0.423 157 K N 0.728 121.170 120.400 0.069 0.000 2.288 157 K HA -0.016 4.304 4.320 -0.001 0.000 0.201 157 K C 1.239 177.858 176.600 0.033 0.000 1.048 157 K CA 0.605 56.919 56.287 0.045 0.000 0.956 157 K CB 0.025 32.549 32.500 0.039 0.000 0.746 157 K HN 0.355 nan 8.250 nan 0.000 0.461 158 E N -0.212 120.010 120.200 0.036 0.000 2.502 158 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 158 E C 0.671 177.272 176.600 0.003 0.000 1.062 158 E CA 0.247 56.657 56.400 0.018 0.000 0.867 158 E CB 0.312 30.024 29.700 0.019 0.000 0.888 158 E HN 0.459 nan 8.360 nan 0.000 0.510 159 G N 1.371 110.177 108.800 0.009 0.000 2.132 159 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.234 159 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.234 159 G C 0.378 175.255 174.900 -0.038 0.000 0.989 159 G CA -0.041 45.053 45.100 -0.010 0.000 0.676 159 G HN 0.403 nan 8.290 nan 0.000 0.522 160 C N 1.168 120.443 119.300 -0.043 0.000 2.523 160 C HA 0.451 4.911 4.460 -0.001 0.000 0.406 160 C C 2.230 177.085 174.990 -0.224 0.000 1.449 160 C CA 0.874 59.809 59.018 -0.139 0.000 1.588 160 C CB -0.248 27.398 27.740 -0.157 0.000 2.514 160 C HN 1.377 nan 8.230 nan 0.000 0.606 161 A N 5.561 128.252 122.820 -0.215 0.000 2.067 161 A HA 0.204 4.524 4.320 -0.001 0.000 0.217 161 A C 1.040 178.466 177.584 -0.263 0.000 1.156 161 A CA 0.924 52.852 52.037 -0.181 0.000 0.683 161 A CB 0.000 18.938 19.000 -0.104 0.000 0.808 161 A HN 0.925 nan 8.150 nan 0.000 0.455 162 R N -2.228 117.989 120.500 -0.472 0.000 2.728 162 R HA 0.436 4.776 4.340 -0.001 0.000 0.259 162 R C -2.312 173.622 176.300 -0.611 0.000 1.057 162 R CA -0.597 55.252 56.100 -0.418 0.000 0.908 162 R CB 0.585 30.767 30.300 -0.198 0.000 1.259 162 R HN 0.162 nan 8.270 nan 0.000 0.472 163 Y N 1.350 121.629 120.300 -0.035 0.000 2.446 163 Y HA 0.530 5.079 4.550 -0.001 0.000 0.345 163 Y C -0.338 175.529 175.900 -0.056 0.000 0.984 163 Y CA -0.874 57.203 58.100 -0.039 0.000 1.058 163 Y CB 2.448 40.886 38.460 -0.038 0.000 1.220 163 Y HN 0.175 nan 8.280 nan 0.000 0.455 164 V N 4.090 124.067 119.914 0.105 0.000 2.357 164 V HA 0.438 4.557 4.120 -0.001 0.000 0.284 164 V C -0.620 175.488 176.094 0.023 0.000 1.018 164 V CA -0.822 61.490 62.300 0.020 0.000 0.841 164 V CB 1.254 33.074 31.823 -0.006 0.000 0.991 164 V HN 0.547 nan 8.190 nan 0.000 0.437 165 V N 4.464 124.373 119.914 -0.008 0.000 2.384 165 V HA 0.562 4.682 4.120 -0.001 0.000 0.287 165 V C 0.183 176.256 176.094 -0.035 0.000 1.020 165 V CA -0.149 62.137 62.300 -0.022 0.000 0.850 165 V CB 1.983 33.786 31.823 -0.034 0.000 0.987 165 V HN 0.943 nan 8.190 nan 0.000 0.436 166 T N 3.086 117.624 114.554 -0.027 0.000 2.861 166 T HA 0.339 4.689 4.350 -0.001 0.000 0.287 166 T C -0.902 173.790 174.700 -0.013 0.000 1.003 166 T CA -0.483 61.605 62.100 -0.020 0.000 0.977 166 T CB 1.706 70.569 68.868 -0.009 0.000 0.996 166 T HN 0.704 nan 8.240 nan 0.000 0.448 167 D N 2.896 123.293 120.400 -0.005 0.000 2.359 167 D HA 0.211 4.851 4.640 -0.001 0.000 0.230 167 D C 1.279 177.601 176.300 0.037 0.000 1.118 167 D CA -0.928 53.076 54.000 0.006 0.000 0.844 167 D CB 0.519 41.322 40.800 0.005 0.000 1.059 167 D HN 0.225 nan 8.370 nan 0.000 0.493 168 I N 3.147 123.743 120.570 0.044 0.000 2.423 168 I HA -0.204 3.966 4.170 -0.001 0.000 0.254 168 I C 2.144 178.372 176.117 0.184 0.000 1.151 168 I CA 0.755 62.109 61.300 0.090 0.000 1.421 168 I CB -1.595 36.444 38.000 0.064 0.000 1.079 168 I HN 0.453 nan 8.210 nan 0.000 0.431 169 A N 0.497 123.391 122.820 0.124 0.000 2.067 169 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 169 A C 2.072 179.803 177.584 0.245 0.000 1.158 169 A CA 1.169 53.309 52.037 0.171 0.000 0.661 169 A CB -0.224 18.804 19.000 0.046 0.000 0.801 169 A HN 0.230 nan 8.150 nan 0.000 0.452 170 K N 0.396 120.877 120.400 0.134 0.000 2.353 170 K HA 0.098 4.418 4.320 -0.001 0.000 0.195 170 K C -0.775 175.841 176.600 0.026 0.000 1.031 170 K CA -0.059 56.269 56.287 0.069 0.000 1.079 170 K CB 0.047 32.569 32.500 0.037 0.000 0.857 170 K HN 0.296 nan 8.250 nan 0.000 0.535 171 D N 1.183 121.608 120.400 0.041 0.000 2.339 171 D HA 0.191 4.830 4.640 -0.001 0.000 0.256 171 D C 1.105 177.358 176.300 -0.079 0.000 1.214 171 D CA 0.659 54.658 54.000 -0.001 0.000 0.877 171 D CB 0.755 41.582 40.800 0.044 0.000 1.111 171 D HN 0.362 nan 8.370 nan 0.000 0.478 172 G N 2.624 111.394 108.800 -0.051 0.000 2.168 172 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.263 172 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.263 172 G C 1.108 175.958 174.900 -0.084 0.000 0.977 172 G CA 1.087 46.154 45.100 -0.055 0.000 0.659 172 G HN 0.591 nan 8.290 nan 0.000 0.533 173 T N -1.719 112.775 114.554 -0.100 0.000 3.065 173 T HA 0.448 4.797 4.350 -0.001 0.000 0.252 173 T C 1.457 176.140 174.700 -0.030 0.000 1.099 173 T CA 0.721 62.764 62.100 -0.096 0.000 1.063 173 T CB 0.005 68.813 68.868 -0.100 0.000 0.948 173 T HN 1.261 nan 8.240 nan 0.000 0.506 174 L N 0.169 121.385 121.223 -0.012 0.000 3.865 174 L HA -0.162 4.178 4.340 -0.001 0.000 0.408 174 L C 0.642 177.523 176.870 0.018 0.000 1.209 174 L CA 0.209 55.055 54.840 0.010 0.000 0.940 174 L CB -1.705 40.361 42.059 0.012 0.000 1.971 174 L HN 0.333 nan 8.230 nan 0.000 0.899 175 Q N 0.361 120.171 119.800 0.017 0.000 2.198 175 Q HA 0.421 4.761 4.340 -0.001 0.000 0.209 175 Q C 1.089 177.102 176.000 0.022 0.000 0.848 175 Q CA 0.862 56.679 55.803 0.022 0.000 0.974 175 Q CB 1.457 30.212 28.738 0.028 0.000 1.115 175 Q HN 0.615 nan 8.270 nan 0.000 0.494 176 G N 2.805 111.618 108.800 0.022 0.000 2.719 176 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 176 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 176 G C -2.980 171.926 174.900 0.011 0.000 1.201 176 G CA -0.996 44.114 45.100 0.017 0.000 0.768 176 G HN -0.026 nan 8.290 nan 0.000 0.629 177 P HA 0.190 nan 4.420 nan 0.000 0.274 177 P C -0.344 176.953 177.300 -0.004 0.000 1.231 177 P CA -0.564 62.533 63.100 -0.005 0.000 0.790 177 P CB 0.786 32.477 31.700 -0.015 0.000 0.951 178 N N 2.270 120.967 118.700 -0.006 0.000 2.555 178 N HA 0.073 4.813 4.740 -0.001 0.000 0.244 178 N C 1.066 176.569 175.510 -0.012 0.000 1.114 178 N CA -0.029 53.017 53.050 -0.006 0.000 0.963 178 N CB -0.597 37.887 38.487 -0.006 0.000 1.276 178 N HN 0.307 nan 8.380 nan 0.000 0.510 179 L N 1.580 122.797 121.223 -0.010 0.000 2.141 179 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 179 L C 2.203 179.068 176.870 -0.009 0.000 1.094 179 L CA 0.917 55.750 54.840 -0.012 0.000 0.763 179 L CB -0.173 41.879 42.059 -0.011 0.000 0.908 179 L HN 0.558 nan 8.230 nan 0.000 0.437 180 E N 0.795 120.991 120.200 -0.006 0.000 2.051 180 E HA -0.277 4.072 4.350 -0.001 0.000 0.192 180 E C 2.229 178.826 176.600 -0.005 0.000 0.991 180 E CA 1.339 57.739 56.400 -0.001 0.000 0.799 180 E CB -0.047 29.654 29.700 0.002 0.000 0.748 180 E HN 0.312 nan 8.360 nan 0.000 0.449 181 L N 1.016 122.230 121.223 -0.014 0.000 2.017 181 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 181 L C 2.219 179.068 176.870 -0.036 0.000 1.073 181 L CA 1.590 56.413 54.840 -0.029 0.000 0.745 181 L CB -0.505 41.532 42.059 -0.037 0.000 0.894 181 L HN 0.238 nan 8.230 nan 0.000 0.432 182 L N -0.331 120.875 121.223 -0.029 0.000 2.012 182 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 182 L C 2.721 179.580 176.870 -0.019 0.000 1.073 182 L CA 1.963 56.786 54.840 -0.028 0.000 0.748 182 L CB -0.682 41.362 42.059 -0.025 0.000 0.891 182 L HN 0.361 nan 8.230 nan 0.000 0.431 183 K N 0.460 120.854 120.400 -0.010 0.000 2.097 183 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 183 K C 1.765 178.370 176.600 0.009 0.000 1.050 183 K CA 1.667 57.954 56.287 -0.000 0.000 0.938 183 K CB -0.075 32.426 32.500 0.002 0.000 0.718 183 K HN 0.408 nan 8.250 nan 0.000 0.442 184 N N -0.181 118.525 118.700 0.011 0.000 2.166 184 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 184 N C 1.672 177.192 175.510 0.017 0.000 1.019 184 N CA 1.130 54.203 53.050 0.039 0.000 0.856 184 N CB 0.093 38.607 38.487 0.044 0.000 0.993 184 N HN -0.028 nan 8.380 nan 0.000 0.426 185 V N 0.586 120.472 119.914 -0.047 0.000 2.358 185 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 185 V C 2.352 178.427 176.094 -0.033 0.000 1.047 185 V CA 1.169 63.415 62.300 -0.090 0.000 1.035 185 V CB -0.452 31.296 31.823 -0.126 0.000 0.658 185 V HN 0.494 nan 8.190 nan 0.000 0.452 186 C N 0.505 119.803 119.300 -0.005 0.000 2.411 186 C HA -0.126 4.334 4.460 -0.001 0.000 0.279 186 C C 3.072 178.079 174.990 0.028 0.000 1.288 186 C CA 0.839 59.868 59.018 0.017 0.000 1.764 186 C CB -1.375 26.374 27.740 0.014 0.000 1.974 186 C HN 0.630 nan 8.230 nan 0.000 0.498 187 A N -0.042 122.799 122.820 0.035 0.000 2.019 187 A HA 0.145 4.465 4.320 -0.001 0.000 0.219 187 A C 2.130 179.749 177.584 0.059 0.000 1.164 187 A CA 1.859 53.924 52.037 0.046 0.000 0.644 187 A CB -0.469 18.566 19.000 0.058 0.000 0.805 187 A HN 0.611 nan 8.150 nan 0.000 0.449 188 A N -2.086 120.775 122.820 0.069 0.000 2.308 188 A HA 0.472 4.792 4.320 -0.001 0.000 0.217 188 A C 0.791 178.400 177.584 0.042 0.000 1.216 188 A CA 1.009 53.097 52.037 0.086 0.000 0.864 188 A CB -0.109 18.980 19.000 0.148 0.000 0.902 188 A HN 0.436 nan 8.150 nan 0.000 0.499 189 T N -1.198 113.383 114.554 0.045 0.000 2.840 189 T HA 0.382 4.731 4.350 -0.001 0.000 0.317 189 T C -1.089 173.661 174.700 0.084 0.000 1.401 189 T CA 0.166 62.315 62.100 0.083 0.000 1.028 189 T CB 1.429 70.385 68.868 0.147 0.000 1.317 189 T HN 0.178 nan 8.240 nan 0.000 0.495 190 D N 0.881 121.334 120.400 0.088 0.000 2.369 190 D HA 0.143 4.783 4.640 -0.001 0.000 0.211 190 D C 0.437 176.777 176.300 0.068 0.000 1.077 190 D CA -0.249 53.789 54.000 0.064 0.000 0.842 190 D CB 0.247 41.074 40.800 0.045 0.000 0.947 190 D HN 0.176 nan 8.370 nan 0.000 0.509 191 R N 1.722 122.287 120.500 0.108 0.000 2.490 191 R HA 0.365 4.704 4.340 -0.001 0.000 0.278 191 R C -2.286 174.057 176.300 0.072 0.000 1.069 191 R CA -1.970 54.171 56.100 0.068 0.000 1.080 191 R CB -0.369 29.951 30.300 0.033 0.000 1.030 191 R HN 0.109 nan 8.270 nan 0.000 0.491 192 P HA 0.012 nan 4.420 nan 0.000 0.266 192 P C -0.408 176.913 177.300 0.035 0.000 1.195 192 P CA 0.041 63.149 63.100 0.013 0.000 0.768 192 P CB 0.538 32.228 31.700 -0.017 0.000 0.838 193 V N 4.052 123.987 119.914 0.035 0.000 2.495 193 V HA 0.253 4.373 4.120 -0.001 0.000 0.298 193 V C 0.257 176.338 176.094 -0.021 0.000 1.031 193 V CA -0.681 61.645 62.300 0.044 0.000 0.871 193 V CB 2.174 34.025 31.823 0.046 0.000 0.988 193 V HN 0.243 nan 8.190 nan 0.000 0.432 194 V N 4.151 124.039 119.914 -0.043 0.000 2.384 194 V HA 0.682 4.802 4.120 -0.001 0.000 0.287 194 V C 0.515 176.554 176.094 -0.092 0.000 1.020 194 V CA -0.647 61.591 62.300 -0.103 0.000 0.850 194 V CB 1.662 33.386 31.823 -0.165 0.000 0.987 194 V HN 0.984 nan 8.190 nan 0.000 0.436 195 A N 3.756 126.517 122.820 -0.098 0.000 2.401 195 A HA 0.675 4.995 4.320 -0.001 0.000 0.259 195 A C 0.272 177.785 177.584 -0.118 0.000 1.103 195 A CA -0.067 51.919 52.037 -0.086 0.000 0.789 195 A CB 0.761 19.718 19.000 -0.072 0.000 1.035 195 A HN 0.847 nan 8.150 nan 0.000 0.491 196 S N 1.490 117.128 115.700 -0.102 0.000 2.672 196 S HA 0.696 5.166 4.470 -0.001 0.000 0.291 196 S C -0.215 174.339 174.600 -0.076 0.000 1.145 196 S CA 0.538 58.662 58.200 -0.127 0.000 1.013 196 S CB 0.448 63.555 63.200 -0.156 0.000 1.017 196 S HN 2.688 nan 8.310 nan 0.000 0.487 197 G N 2.373 111.133 108.800 -0.068 0.000 2.650 197 G HA2 0.421 4.381 3.960 -0.001 0.000 0.686 197 G HA3 0.421 4.381 3.960 -0.001 0.000 0.686 197 G C 0.731 175.620 174.900 -0.019 0.000 1.205 197 G CA 0.291 45.371 45.100 -0.033 0.000 0.781 197 G HN 2.160 nan 8.290 nan 0.000 0.648 198 G N -1.545 107.252 108.800 -0.006 0.000 2.241 198 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.244 198 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.244 198 G C 0.863 175.773 174.900 0.016 0.000 0.998 198 G CA 0.725 45.828 45.100 0.004 0.000 0.621 198 G HN 2.058 nan 8.290 nan 0.000 0.519 199 V N 2.256 122.183 119.914 0.022 0.000 2.557 199 V HA 0.379 4.498 4.120 -0.001 0.000 0.301 199 V C 1.571 177.723 176.094 0.097 0.000 1.026 199 V CA 1.611 63.949 62.300 0.062 0.000 1.137 199 V CB 1.363 33.236 31.823 0.084 0.000 0.917 199 V HN 1.062 nan 8.190 nan 0.000 0.484 200 S N 1.842 117.614 115.700 0.120 0.000 2.604 200 S HA 0.276 4.746 4.470 -0.001 0.000 0.235 200 S C 0.436 175.184 174.600 0.246 0.000 1.043 200 S CA 0.285 58.563 58.200 0.130 0.000 0.997 200 S CB 0.520 63.763 63.200 0.072 0.000 0.956 200 S HN 1.014 nan 8.310 nan 0.000 0.535 201 S N -0.146 115.727 115.700 0.287 0.000 2.615 201 S HA 0.581 5.051 4.470 -0.001 0.000 0.269 201 S C 0.334 174.887 174.600 -0.079 0.000 1.161 201 S CA -0.879 57.460 58.200 0.232 0.000 0.817 201 S CB 0.311 63.568 63.200 0.095 0.000 1.131 201 S HN 0.100 nan 8.310 nan 0.000 0.467 202 L N 0.642 121.715 121.223 -0.250 0.000 2.046 202 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 202 L C 1.883 178.626 176.870 -0.213 0.000 1.077 202 L CA 1.494 56.088 54.840 -0.411 0.000 0.747 202 L CB -0.645 41.222 42.059 -0.320 0.000 0.896 202 L HN 0.690 nan 8.230 nan 0.000 0.432 203 D N 0.008 120.342 120.400 -0.110 0.000 2.182 203 D HA -0.179 4.461 4.640 -0.001 0.000 0.201 203 D C 1.780 178.040 176.300 -0.066 0.000 0.986 203 D CA 1.068 55.025 54.000 -0.072 0.000 0.847 203 D CB -0.166 40.613 40.800 -0.036 0.000 0.942 203 D HN 0.278 nan 8.370 nan 0.000 0.467 204 D N -0.031 120.334 120.400 -0.058 0.000 2.117 204 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 204 D C 2.323 178.581 176.300 -0.070 0.000 0.987 204 D CA 0.362 54.337 54.000 -0.042 0.000 0.829 204 D CB -0.241 40.555 40.800 -0.006 0.000 0.961 204 D HN 0.245 nan 8.370 nan 0.000 0.460 205 L N 0.389 121.538 121.223 -0.124 0.000 2.056 205 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 205 L C 2.574 179.378 176.870 -0.109 0.000 1.078 205 L CA 1.014 55.771 54.840 -0.139 0.000 0.749 205 L CB -0.209 41.709 42.059 -0.237 0.000 0.901 205 L HN -0.034 nan 8.230 nan 0.000 0.433 206 R N -0.087 120.348 120.500 -0.109 0.000 2.105 206 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 206 R C 2.392 178.658 176.300 -0.056 0.000 1.135 206 R CA 1.365 57.418 56.100 -0.078 0.000 0.967 206 R CB -0.507 29.750 30.300 -0.072 0.000 0.861 206 R HN 0.358 nan 8.270 nan 0.000 0.442 207 A N 1.248 124.037 122.820 -0.051 0.000 1.898 207 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 207 A C 2.155 179.718 177.584 -0.035 0.000 1.181 207 A CA 1.114 53.129 52.037 -0.036 0.000 0.620 207 A CB -0.401 18.581 19.000 -0.029 0.000 0.819 207 A HN 0.168 nan 8.150 nan 0.000 0.442 208 I N -0.169 120.375 120.570 -0.043 0.000 2.226 208 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 208 I C 2.912 179.005 176.117 -0.041 0.000 1.100 208 I CA 0.990 62.264 61.300 -0.042 0.000 1.374 208 I CB -0.304 37.666 38.000 -0.050 0.000 1.057 208 I HN 0.344 nan 8.210 nan 0.000 0.413 209 A N 0.910 123.702 122.820 -0.047 0.000 1.972 209 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 209 A C 2.380 179.946 177.584 -0.030 0.000 1.169 209 A CA 1.746 53.759 52.037 -0.040 0.000 0.635 209 A CB -1.335 17.638 19.000 -0.046 0.000 0.810 209 A HN 0.481 nan 8.150 nan 0.000 0.446 210 G N -0.650 108.133 108.800 -0.029 0.000 2.498 210 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.219 210 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.219 210 G C 1.211 176.100 174.900 -0.017 0.000 1.119 210 G CA 0.782 45.869 45.100 -0.022 0.000 0.766 210 G HN 0.477 nan 8.290 nan 0.000 0.552 211 L N 0.493 121.704 121.223 -0.019 0.000 2.607 211 L HA 0.145 4.485 4.340 -0.001 0.000 0.228 211 L C 2.376 179.239 176.870 -0.012 0.000 1.123 211 L CA -0.399 54.432 54.840 -0.014 0.000 0.890 211 L CB 0.356 42.406 42.059 -0.016 0.000 1.103 211 L HN -0.001 nan 8.230 nan 0.000 0.468 212 V N 1.106 121.011 119.914 -0.014 0.000 2.287 212 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 212 V C -0.047 176.045 176.094 -0.004 0.000 1.053 212 V CA 2.086 64.380 62.300 -0.011 0.000 1.027 212 V CB -1.343 30.473 31.823 -0.011 0.000 0.646 212 V HN 0.384 nan 8.190 nan 0.000 0.447 213 P HA -0.125 nan 4.420 nan 0.000 0.219 213 P C 1.388 178.689 177.300 0.002 0.000 1.146 213 P CA 1.768 64.868 63.100 -0.000 0.000 0.808 213 P CB -0.107 31.592 31.700 -0.002 0.000 0.779 214 A N -1.355 121.465 122.820 0.002 0.000 2.123 214 A HA 0.412 4.732 4.320 -0.001 0.000 0.214 214 A C 1.649 179.239 177.584 0.009 0.000 1.152 214 A CA 1.133 53.173 52.037 0.005 0.000 0.728 214 A CB -0.812 18.190 19.000 0.003 0.000 0.814 214 A HN 0.262 nan 8.150 nan 0.000 0.464 215 G N -2.039 106.766 108.800 0.007 0.000 2.173 215 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.142 215 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.142 215 G C -0.079 174.826 174.900 0.008 0.000 1.019 215 G CA -0.105 45.002 45.100 0.013 0.000 0.699 215 G HN 0.576 nan 8.290 nan 0.000 0.495 216 V N 1.308 121.221 119.914 -0.003 0.000 2.488 216 V HA 0.396 4.516 4.120 -0.001 0.000 0.277 216 V C 1.357 177.439 176.094 -0.021 0.000 1.046 216 V CA 0.784 63.075 62.300 -0.015 0.000 0.986 216 V CB 1.667 33.476 31.823 -0.023 0.000 0.989 216 V HN 0.480 nan 8.190 nan 0.000 0.475 217 E N 3.402 123.582 120.200 -0.032 0.000 2.201 217 E HA 0.259 4.609 4.350 -0.001 0.000 0.193 217 E C 0.766 177.333 176.600 -0.055 0.000 0.957 217 E CA 0.789 57.169 56.400 -0.033 0.000 0.858 217 E CB 0.774 30.454 29.700 -0.034 0.000 0.816 217 E HN 0.839 nan 8.360 nan 0.000 0.475 218 G N -0.293 108.451 108.800 -0.093 0.000 2.649 218 G HA2 0.628 4.588 3.960 -0.001 0.000 0.290 218 G HA3 0.628 4.588 3.960 -0.001 0.000 0.290 218 G C -1.790 173.028 174.900 -0.136 0.000 1.426 218 G CA -0.237 44.786 45.100 -0.129 0.000 0.794 218 G HN 0.193 nan 8.290 nan 0.000 0.483 219 A N -0.049 122.683 122.820 -0.146 0.000 2.408 219 A HA 0.737 5.056 4.320 -0.001 0.000 0.295 219 A C -0.702 176.781 177.584 -0.168 0.000 1.040 219 A CA -0.524 51.430 52.037 -0.139 0.000 0.707 219 A CB 0.945 19.886 19.000 -0.098 0.000 1.235 219 A HN 0.683 nan 8.150 nan 0.000 0.418 220 I N 2.129 122.574 120.570 -0.208 0.000 2.395 220 I HA 0.400 4.570 4.170 -0.001 0.000 0.289 220 I C -0.542 175.481 176.117 -0.157 0.000 1.023 220 I CA -0.424 60.729 61.300 -0.245 0.000 1.350 220 I CB 1.532 39.264 38.000 -0.447 0.000 1.409 220 I HN 0.310 nan 8.210 nan 0.000 0.507 221 V N 5.808 125.643 119.914 -0.131 0.000 2.483 221 V HA 0.548 4.668 4.120 -0.001 0.000 0.297 221 V C 0.493 176.533 176.094 -0.090 0.000 1.027 221 V CA -0.267 61.979 62.300 -0.090 0.000 0.855 221 V CB 1.243 33.027 31.823 -0.065 0.000 0.995 221 V HN 0.998 nan 8.190 nan 0.000 0.424 222 G N 3.022 111.812 108.800 -0.017 0.000 2.487 222 G HA2 0.113 4.072 3.960 -0.001 0.000 0.212 222 G HA3 0.113 4.072 3.960 -0.001 0.000 0.212 222 G C 1.039 176.020 174.900 0.135 0.000 1.988 222 G CA 0.487 45.649 45.100 0.103 0.000 0.724 222 G HN 0.608 nan 8.290 nan 0.000 0.755 223 K N 0.971 121.412 120.400 0.069 0.000 2.074 223 K HA -0.011 4.309 4.320 -0.001 0.000 0.209 223 K C 2.498 179.079 176.600 -0.032 0.000 1.048 223 K CA 2.167 58.477 56.287 0.038 0.000 0.926 223 K CB -0.806 31.704 32.500 0.016 0.000 0.713 223 K HN 0.256 nan 8.250 nan 0.000 0.444 224 A N 0.332 123.086 122.820 -0.109 0.000 1.978 224 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 224 A C 2.233 179.496 177.584 -0.534 0.000 1.170 224 A CA 1.650 53.508 52.037 -0.299 0.000 0.636 224 A CB -0.572 18.254 19.000 -0.290 0.000 0.810 224 A HN 0.350 nan 8.150 nan 0.000 0.448 225 L N -2.508 118.438 121.223 -0.461 0.000 2.095 225 L HA -0.124 4.215 4.340 -0.001 0.000 0.204 225 L C 2.480 179.202 176.870 -0.246 0.000 1.080 225 L CA 1.097 55.631 54.840 -0.509 0.000 0.759 225 L CB -0.493 41.103 42.059 -0.773 0.000 0.914 225 L HN 0.463 nan 8.230 nan 0.000 0.439 226 Y N -0.343 119.858 120.300 -0.165 0.000 2.242 226 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 226 Y C 2.507 178.284 175.900 -0.205 0.000 1.137 226 Y CA 0.977 58.897 58.100 -0.300 0.000 1.181 226 Y CB -0.440 37.424 38.460 -0.994 0.000 0.989 226 Y HN 0.114 nan 8.280 nan 0.000 0.527 227 A N 0.040 122.847 122.820 -0.022 0.000 2.235 227 A HA -0.022 4.297 4.320 -0.001 0.000 0.208 227 A C 1.034 178.604 177.584 -0.022 0.000 1.172 227 A CA 0.539 52.594 52.037 0.029 0.000 0.786 227 A CB -0.650 18.357 19.000 0.012 0.000 0.804 227 A HN 0.454 nan 8.150 nan 0.000 0.479 228 K N -2.370 117.976 120.400 -0.089 0.000 3.129 228 K HA -0.258 4.062 4.320 -0.001 0.000 0.273 228 K C 0.981 177.498 176.600 -0.137 0.000 1.123 228 K CA 0.331 56.559 56.287 -0.098 0.000 0.800 228 K CB -2.134 30.360 32.500 -0.010 0.000 1.238 228 K HN 0.645 nan 8.250 nan 0.000 0.492 229 A N 0.437 123.093 122.820 -0.272 0.000 1.972 229 A HA 0.072 4.391 4.320 -0.001 0.000 0.219 229 A C 0.686 178.230 177.584 -0.066 0.000 1.169 229 A CA 1.658 53.579 52.037 -0.193 0.000 0.635 229 A CB -0.441 18.418 19.000 -0.236 0.000 0.810 229 A HN 0.526 nan 8.150 nan 0.000 0.446 230 F N -3.831 116.115 119.950 -0.007 0.000 2.713 230 F HA 0.559 5.085 4.527 -0.000 0.000 0.311 230 F C -0.205 175.588 175.800 -0.011 0.000 1.141 230 F CA -0.845 57.148 58.000 -0.011 0.000 0.939 230 F CB 0.477 39.462 39.000 -0.026 0.000 1.325 230 F HN -0.036 nan 8.300 nan 0.000 0.453 231 T N -0.497 114.202 114.554 0.243 0.000 2.899 231 T HA 0.354 4.704 4.350 -0.001 0.000 0.284 231 T C 0.673 175.507 174.700 0.225 0.000 1.004 231 T CA -0.551 61.649 62.100 0.168 0.000 1.043 231 T CB 1.546 70.489 68.868 0.124 0.000 1.013 231 T HN 0.891 nan 8.240 nan 0.000 0.518 232 L N 1.036 122.346 121.223 0.145 0.000 2.079 232 L HA 0.006 4.346 4.340 -0.001 0.000 0.210 232 L C 2.381 179.301 176.870 0.083 0.000 1.081 232 L CA 1.869 56.761 54.840 0.086 0.000 0.752 232 L CB -1.119 40.983 42.059 0.070 0.000 0.896 232 L HN 0.834 nan 8.230 nan 0.000 0.433 233 E N -0.164 120.090 120.200 0.090 0.000 2.085 233 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 233 E C 2.118 178.743 176.600 0.040 0.000 0.994 233 E CA 1.715 58.151 56.400 0.059 0.000 0.801 233 E CB -0.192 29.543 29.700 0.058 0.000 0.743 233 E HN 0.588 nan 8.360 nan 0.000 0.453 234 E N 0.225 120.461 120.200 0.061 0.000 2.077 234 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 234 E C 2.078 178.642 176.600 -0.059 0.000 0.989 234 E CA 0.960 57.373 56.400 0.022 0.000 0.800 234 E CB -0.181 29.561 29.700 0.069 0.000 0.746 234 E HN 0.291 nan 8.360 nan 0.000 0.452 235 A N 1.048 123.831 122.820 -0.062 0.000 1.908 235 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 235 A C 2.181 179.697 177.584 -0.113 0.000 1.181 235 A CA 1.207 53.128 52.037 -0.193 0.000 0.627 235 A CB -0.673 18.269 19.000 -0.095 0.000 0.818 235 A HN 0.148 nan 8.150 nan 0.000 0.445 236 L N -0.787 120.409 121.223 -0.045 0.000 2.056 236 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 236 L C 2.620 179.470 176.870 -0.032 0.000 1.078 236 L CA 1.648 56.472 54.840 -0.026 0.000 0.749 236 L CB -0.573 41.488 42.059 0.003 0.000 0.901 236 L HN 0.480 nan 8.230 nan 0.000 0.433 237 E N 0.162 120.343 120.200 -0.033 0.000 2.085 237 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 237 E C 2.182 178.751 176.600 -0.051 0.000 0.994 237 E CA 1.238 57.619 56.400 -0.032 0.000 0.801 237 E CB -0.222 29.463 29.700 -0.024 0.000 0.743 237 E HN 0.505 nan 8.360 nan 0.000 0.453 238 A N 1.044 123.814 122.820 -0.083 0.000 2.168 238 A HA -0.069 4.251 4.320 -0.001 0.000 0.215 238 A C 1.984 179.514 177.584 -0.089 0.000 1.152 238 A CA 1.403 53.380 52.037 -0.100 0.000 0.716 238 A CB -0.325 18.579 19.000 -0.160 0.000 0.794 238 A HN 0.309 nan 8.150 nan 0.000 0.465 239 T N -4.265 110.243 114.554 -0.077 0.000 3.215 239 T HA 0.405 4.755 4.350 -0.001 0.000 0.271 239 T C 0.723 175.402 174.700 -0.036 0.000 1.012 239 T CA 0.953 63.016 62.100 -0.062 0.000 0.899 239 T CB -0.047 68.779 68.868 -0.068 0.000 1.089 239 T HN 1.334 nan 8.240 nan 0.000 0.552 240 S N 0.269 115.950 115.700 -0.032 0.000 4.112 240 S HA -0.161 4.309 4.470 -0.001 0.000 0.265 240 S C 0.306 174.900 174.600 -0.010 0.000 1.845 240 S CA 2.203 60.392 58.200 -0.019 0.000 4.199 240 S CB -1.753 61.438 63.200 -0.015 0.000 0.291 240 S HN 2.224 nan 8.310 nan 0.000 0.455 241 L N 0.000 121.222 121.223 -0.002 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 241 L CA 0.000 nan 54.840 nan 0.000 0.813 241 L CB 0.000 nan 42.059 nan 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502