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 3m18_1_A DATA FIRST_RESID 2 DATA SEQUENCE TcETVTGcTc NEGKKEVDcQ GKSLDSVPSG IPADTEKLDL QSTGLATLSD DATA SEQUENCE ATFRGLTKLT WLNLDYNQLQ TLSAGVFDDL TELGTLGLAN NQLASLPLGV DATA SEQUENCE FDHLTQLDKL YLGGNQLKSL PSGVFDRLTK LKELRLNTNQ LQSIPAGAFD DATA SEQUENCE KLTNLQTLSL STNQLQSVPH GAFDRLGKLQ TITLFGNQFD cSRcETLYLS DATA SEQUENCE QWIRENSNKV KDGTGQNLHE SPDGVTcSDG KVVRTVTNET LKYEc 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 c N 2.943 121.551 118.600 0.014 0.000 2.566 3 c HA 0.294 4.859 4.570 -0.008 0.000 0.393 3 c C 2.176 176.276 174.090 0.016 0.000 1.309 3 c CA -0.116 56.224 56.329 0.017 0.000 1.801 3 c CB -0.061 42.464 42.510 0.024 0.000 2.493 3 c HN 1.062 nan 8.230 nan 0.000 0.575 4 E N 1.449 121.657 120.200 0.015 0.000 2.150 4 E HA -0.119 4.226 4.350 -0.008 0.000 0.193 4 E C 1.796 178.406 176.600 0.016 0.000 0.985 4 E CA 1.588 57.996 56.400 0.013 0.000 0.814 4 E CB 0.118 29.825 29.700 0.012 0.000 0.752 4 E HN 0.768 nan 8.360 nan 0.000 0.466 5 T N -1.255 113.310 114.554 0.019 0.000 3.004 5 T HA 0.258 4.603 4.350 -0.008 0.000 0.266 5 T C -0.795 173.921 174.700 0.025 0.000 0.986 5 T CA -0.032 62.081 62.100 0.021 0.000 0.902 5 T CB 0.692 69.573 68.868 0.022 0.000 1.118 5 T HN -0.144 nan 8.240 nan 0.000 0.522 6 V N 3.473 123.403 119.914 0.027 0.000 2.340 6 V HA 0.306 4.421 4.120 -0.008 0.000 0.277 6 V C 0.012 176.122 176.094 0.028 0.000 1.017 6 V CA -1.103 61.216 62.300 0.032 0.000 0.820 6 V CB 0.827 32.674 31.823 0.041 0.000 1.028 6 V HN 0.325 nan 8.190 nan 0.000 0.436 7 T N 1.757 116.325 114.554 0.024 0.000 2.867 7 T HA 0.412 4.757 4.350 -0.008 0.000 0.297 7 T C 1.415 176.128 174.700 0.022 0.000 0.989 7 T CA 0.597 62.709 62.100 0.020 0.000 1.159 7 T CB 0.798 69.675 68.868 0.016 0.000 0.928 7 T HN 1.516 nan 8.240 nan 0.000 0.538 8 G N 1.446 110.258 108.800 0.020 0.000 2.184 8 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.264 8 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.264 8 G C 0.349 175.263 174.900 0.024 0.000 0.975 8 G CA -0.005 45.107 45.100 0.020 0.000 0.642 8 G HN 0.929 nan 8.290 nan 0.000 0.536 9 c N 0.614 119.231 118.600 0.028 0.000 2.345 9 c HA 0.908 5.473 4.570 -0.008 0.000 0.370 9 c C 0.941 175.046 174.090 0.026 0.000 1.209 9 c CA 0.143 56.492 56.329 0.033 0.000 2.133 9 c CB 1.279 43.816 42.510 0.045 0.000 2.293 9 c HN 0.847 nan 8.230 nan 0.000 0.544 10 T N -1.370 113.200 114.554 0.025 0.000 2.925 10 T HA 0.716 5.061 4.350 -0.008 0.000 0.285 10 T C -0.660 174.050 174.700 0.015 0.000 1.021 10 T CA -0.513 61.597 62.100 0.016 0.000 1.042 10 T CB 0.967 69.841 68.868 0.010 0.000 1.037 10 T HN 0.769 nan 8.240 nan 0.000 0.481 11 c N 1.973 120.578 118.600 0.008 0.000 2.994 11 c HA 0.745 5.310 4.570 -0.008 0.000 0.304 11 c C -0.481 173.606 174.090 -0.005 0.000 1.273 11 c CA -0.828 55.505 56.329 0.006 0.000 1.537 11 c CB 1.789 44.307 42.510 0.012 0.000 2.001 11 c HN 1.045 nan 8.230 nan 0.000 0.471 12 N N 0.809 119.502 118.700 -0.011 0.000 2.664 12 N HA 0.190 4.925 4.740 -0.008 0.000 0.257 12 N C 0.394 175.896 175.510 -0.013 0.000 1.108 12 N CA -0.104 52.935 53.050 -0.018 0.000 0.822 12 N CB 0.915 39.381 38.487 -0.034 0.000 1.199 12 N HN 0.714 nan 8.380 nan 0.000 0.529 13 E N 1.269 121.466 120.200 -0.006 0.000 2.153 13 E HA -0.066 4.279 4.350 -0.008 0.000 0.194 13 E C 1.686 178.284 176.600 -0.004 0.000 0.988 13 E CA 1.364 57.764 56.400 -0.000 0.000 0.811 13 E CB 0.177 29.879 29.700 0.003 0.000 0.746 13 E HN 0.727 nan 8.360 nan 0.000 0.466 14 G N 1.308 110.103 108.800 -0.009 0.000 2.433 14 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.216 14 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.216 14 G C 1.359 176.248 174.900 -0.017 0.000 1.186 14 G CA 0.531 45.624 45.100 -0.012 0.000 0.779 14 G HN 0.118 nan 8.290 nan 0.000 0.543 15 K N 0.187 120.571 120.400 -0.027 0.000 2.487 15 K HA 0.084 4.399 4.320 -0.008 0.000 0.192 15 K C 0.257 176.836 176.600 -0.034 0.000 1.027 15 K CA -0.069 56.194 56.287 -0.039 0.000 1.054 15 K CB 0.256 32.720 32.500 -0.061 0.000 0.824 15 K HN -0.032 nan 8.250 nan 0.000 0.510 16 K N 1.239 121.628 120.400 -0.017 0.000 3.096 16 K HA -0.185 4.130 4.320 -0.008 0.000 0.266 16 K C -1.184 175.415 176.600 -0.002 0.000 1.043 16 K CA 1.016 57.302 56.287 -0.002 0.000 0.758 16 K CB -2.067 30.438 32.500 0.007 0.000 1.260 16 K HN 0.480 nan 8.250 nan 0.000 0.481 17 E N 0.002 120.194 120.200 -0.015 0.000 2.183 17 E HA 0.519 4.864 4.350 -0.008 0.000 0.271 17 E C -0.405 176.201 176.600 0.009 0.000 0.919 17 E CA -1.013 55.374 56.400 -0.021 0.000 0.781 17 E CB 2.150 31.805 29.700 -0.074 0.000 1.140 17 E HN -0.041 nan 8.360 nan 0.000 0.402 18 V N 2.536 122.474 119.914 0.039 0.000 2.483 18 V HA 0.224 4.339 4.120 -0.008 0.000 0.297 18 V C -0.950 175.190 176.094 0.077 0.000 1.027 18 V CA -0.752 61.582 62.300 0.057 0.000 0.855 18 V CB 1.790 33.660 31.823 0.078 0.000 0.995 18 V HN 0.642 nan 8.190 nan 0.000 0.424 19 D N 3.304 123.740 120.400 0.060 0.000 2.471 19 D HA 0.401 5.036 4.640 -0.008 0.000 0.245 19 D C 0.050 176.391 176.300 0.068 0.000 1.116 19 D CA -0.217 53.825 54.000 0.071 0.000 0.853 19 D CB 1.682 42.505 40.800 0.039 0.000 1.123 19 D HN 0.493 nan 8.370 nan 0.000 0.540 20 c N 3.395 122.047 118.600 0.086 0.000 3.243 20 c HA 0.260 4.825 4.570 -0.008 0.000 0.286 20 c C 0.874 175.007 174.090 0.070 0.000 1.373 20 c CA -0.458 55.916 56.329 0.073 0.000 1.749 20 c CB -1.262 41.298 42.510 0.083 0.000 2.313 20 c HN 0.599 nan 8.230 nan 0.000 0.644 21 Q N 0.923 120.770 119.800 0.078 0.000 2.283 21 Q HA 0.301 4.636 4.340 -0.008 0.000 0.301 21 Q C 1.350 177.377 176.000 0.046 0.000 1.063 21 Q CA 1.616 57.461 55.803 0.071 0.000 0.952 21 Q CB 0.207 28.991 28.738 0.076 0.000 1.166 21 Q HN 0.702 nan 8.270 nan 0.000 0.381 22 G N 3.280 112.104 108.800 0.040 0.000 2.168 22 G HA2 -0.350 3.605 3.960 -0.008 0.000 0.263 22 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.263 22 G C -0.024 174.891 174.900 0.025 0.000 0.977 22 G CA 0.663 45.777 45.100 0.023 0.000 0.659 22 G HN 0.608 nan 8.290 nan 0.000 0.533 23 K N 1.031 121.452 120.400 0.034 0.000 2.227 23 K HA 0.514 4.829 4.320 -0.008 0.000 0.280 23 K C 0.307 176.927 176.600 0.033 0.000 1.041 23 K CA -0.353 55.952 56.287 0.031 0.000 0.905 23 K CB 0.540 33.061 32.500 0.034 0.000 1.068 23 K HN 0.018 nan 8.250 nan 0.000 0.470 24 S N 4.670 120.385 115.700 0.026 0.000 2.506 24 S HA 0.088 4.553 4.470 -0.008 0.000 0.291 24 S C -0.097 174.520 174.600 0.027 0.000 1.230 24 S CA -0.170 58.045 58.200 0.026 0.000 1.107 24 S CB -0.174 63.038 63.200 0.020 0.000 0.942 24 S HN 0.428 nan 8.310 nan 0.000 0.502 25 L N 3.494 124.736 121.223 0.032 0.000 2.317 25 L HA 0.399 4.734 4.340 -0.008 0.000 0.281 25 L C 0.616 177.498 176.870 0.021 0.000 1.024 25 L CA -0.607 54.251 54.840 0.029 0.000 0.810 25 L CB 1.323 43.406 42.059 0.040 0.000 1.240 25 L HN 0.510 nan 8.230 nan 0.000 0.427 26 D N 0.525 120.933 120.400 0.013 0.000 2.354 26 D HA 0.130 4.766 4.640 -0.008 0.000 0.209 26 D C -0.082 176.216 176.300 -0.003 0.000 1.015 26 D CA 0.526 54.529 54.000 0.005 0.000 0.867 26 D CB 0.944 41.746 40.800 0.003 0.000 0.933 26 D HN 0.430 nan 8.370 nan 0.000 0.520 27 S N -1.173 114.525 115.700 -0.003 0.000 2.645 27 S HA 0.159 4.624 4.470 -0.008 0.000 0.268 27 S C -0.867 173.725 174.600 -0.013 0.000 1.110 27 S CA -0.793 57.394 58.200 -0.021 0.000 0.823 27 S CB 1.839 65.021 63.200 -0.030 0.000 1.091 27 S HN -0.188 nan 8.310 nan 0.000 0.466 28 V N 3.125 123.015 119.914 -0.041 0.000 2.521 28 V HA 0.216 4.331 4.120 -0.008 0.000 0.286 28 V C -2.057 174.034 176.094 -0.005 0.000 1.034 28 V CA -0.962 61.327 62.300 -0.019 0.000 1.045 28 V CB -0.008 31.754 31.823 -0.102 0.000 0.974 28 V HN 0.632 nan 8.190 nan 0.000 0.480 29 P HA 0.046 nan 4.420 nan 0.000 0.265 29 P C 0.807 178.122 177.300 0.025 0.000 1.187 29 P CA 0.153 63.270 63.100 0.028 0.000 0.766 29 P CB 0.529 32.255 31.700 0.044 0.000 0.820 30 S N 1.187 116.896 115.700 0.016 0.000 2.461 30 S HA -0.011 4.454 4.470 -0.008 0.000 0.228 30 S C 1.779 176.395 174.600 0.027 0.000 1.005 30 S CA 0.715 58.925 58.200 0.015 0.000 0.942 30 S CB -0.780 62.424 63.200 0.006 0.000 0.776 30 S HN 0.542 nan 8.310 nan 0.000 0.514 31 G N 1.091 109.909 108.800 0.030 0.000 3.088 31 G HA2 0.326 4.281 3.960 -0.008 0.000 0.212 31 G HA3 0.326 4.281 3.960 -0.008 0.000 0.212 31 G C 0.307 175.232 174.900 0.042 0.000 1.173 31 G CA -0.599 44.521 45.100 0.032 0.000 0.779 31 G HN 0.530 nan 8.290 nan 0.000 0.540 32 I N 2.021 122.624 120.570 0.055 0.000 2.828 32 I HA 0.035 4.200 4.170 -0.008 0.000 0.292 32 I C -1.765 174.389 176.117 0.062 0.000 1.206 32 I CA -1.287 60.054 61.300 0.068 0.000 1.420 32 I CB 0.585 38.644 38.000 0.098 0.000 1.368 32 I HN -0.037 nan 8.210 nan 0.000 0.556 33 P HA -0.054 nan 4.420 nan 0.000 0.264 33 P C 0.269 177.602 177.300 0.055 0.000 1.183 33 P CA 0.049 63.177 63.100 0.047 0.000 0.763 33 P CB 0.797 32.521 31.700 0.040 0.000 0.807 34 A N 3.140 125.990 122.820 0.050 0.000 2.168 34 A HA -0.120 4.195 4.320 -0.008 0.000 0.215 34 A C 1.185 178.801 177.584 0.055 0.000 1.152 34 A CA 1.321 53.392 52.037 0.056 0.000 0.716 34 A CB -0.734 18.295 19.000 0.048 0.000 0.794 34 A HN 0.611 nan 8.150 nan 0.000 0.465 35 D N -1.422 119.006 120.400 0.047 0.000 2.368 35 D HA 0.057 4.692 4.640 -0.008 0.000 0.218 35 D C 0.021 176.348 176.300 0.044 0.000 1.112 35 D CA 0.039 54.065 54.000 0.043 0.000 0.834 35 D CB -1.081 39.739 40.800 0.032 0.000 0.953 35 D HN 0.041 nan 8.370 nan 0.000 0.505 36 T N 1.005 115.592 114.554 0.054 0.000 2.934 36 T HA 0.015 4.360 4.350 -0.008 0.000 0.306 36 T C 0.999 175.736 174.700 0.061 0.000 1.042 36 T CA 0.366 62.501 62.100 0.058 0.000 1.145 36 T CB 1.386 70.300 68.868 0.075 0.000 0.982 36 T HN 0.169 nan 8.240 nan 0.000 0.544 37 E N 1.369 121.601 120.200 0.053 0.000 2.330 37 E HA 0.114 4.459 4.350 -0.008 0.000 0.200 37 E C 0.642 177.301 176.600 0.097 0.000 0.922 37 E CA 0.127 56.563 56.400 0.061 0.000 0.935 37 E CB 0.593 30.313 29.700 0.034 0.000 0.917 37 E HN 0.400 nan 8.360 nan 0.000 0.491 38 K N 1.571 122.025 120.400 0.089 0.000 2.463 38 K HA 0.339 4.654 4.320 -0.008 0.000 0.255 38 K C -1.827 174.897 176.600 0.208 0.000 0.942 38 K CA -0.628 55.754 56.287 0.159 0.000 0.814 38 K CB 1.304 33.751 32.500 -0.088 0.000 1.122 38 K HN -0.100 nan 8.250 nan 0.000 0.425 39 L N 4.057 125.487 121.223 0.345 0.000 2.372 39 L HA 0.453 4.788 4.340 -0.008 0.000 0.274 39 L C -1.561 175.513 176.870 0.340 0.000 0.988 39 L CA -0.254 54.741 54.840 0.259 0.000 0.833 39 L CB 1.591 43.745 42.059 0.158 0.000 1.236 39 L HN 0.651 nan 8.230 nan 0.000 0.410 40 D N 4.895 125.492 120.400 0.329 0.000 2.349 40 D HA 0.363 4.998 4.640 -0.008 0.000 0.232 40 D C -0.113 176.297 176.300 0.183 0.000 1.071 40 D CA -0.026 54.176 54.000 0.338 0.000 0.832 40 D CB 1.168 42.200 40.800 0.387 0.000 1.086 40 D HN 0.671 nan 8.370 nan 0.000 0.504 41 L N 3.076 124.377 121.223 0.130 0.000 3.229 41 L HA 0.214 4.549 4.340 -0.008 0.000 0.286 41 L C 0.809 177.740 176.870 0.101 0.000 1.239 41 L CA -0.287 54.626 54.840 0.122 0.000 1.035 41 L CB 0.417 42.570 42.059 0.157 0.000 1.408 41 L HN 0.368 nan 8.230 nan 0.000 0.593 42 Q N 0.593 120.449 119.800 0.093 0.000 2.337 42 Q HA 0.038 4.373 4.340 -0.008 0.000 0.270 42 Q C 0.455 176.515 176.000 0.100 0.000 1.002 42 Q CA 0.461 56.323 55.803 0.099 0.000 0.888 42 Q CB 0.642 29.442 28.738 0.102 0.000 1.222 42 Q HN 0.269 nan 8.270 nan 0.000 0.400 43 S N 1.826 117.599 115.700 0.121 0.000 3.682 43 S HA -0.159 4.306 4.470 -0.008 0.000 0.354 43 S C 0.476 175.116 174.600 0.068 0.000 1.034 43 S CA 1.010 59.264 58.200 0.091 0.000 1.084 43 S CB -1.823 61.397 63.200 0.033 0.000 0.903 43 S HN 0.941 nan 8.310 nan 0.000 0.470 44 T N -2.617 111.983 114.554 0.076 0.000 3.069 44 T HA 0.485 4.830 4.350 -0.008 0.000 0.252 44 T C 1.526 176.260 174.700 0.056 0.000 1.053 44 T CA 0.778 62.916 62.100 0.064 0.000 0.964 44 T CB 0.648 69.559 68.868 0.072 0.000 1.005 44 T HN 1.769 nan 8.240 nan 0.000 0.532 45 G N 1.700 110.537 108.800 0.062 0.000 2.136 45 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.242 45 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.242 45 G C -0.045 174.884 174.900 0.047 0.000 0.989 45 G CA -0.057 45.074 45.100 0.052 0.000 0.682 45 G HN 0.629 nan 8.290 nan 0.000 0.522 46 L N -0.215 121.042 121.223 0.057 0.000 2.499 46 L HA 0.388 4.723 4.340 -0.008 0.000 0.273 46 L C 1.619 178.515 176.870 0.042 0.000 1.195 46 L CA 0.538 55.408 54.840 0.050 0.000 0.882 46 L CB 1.000 43.102 42.059 0.071 0.000 1.133 46 L HN 0.309 nan 8.230 nan 0.000 0.483 47 A N 2.065 124.900 122.820 0.024 0.000 2.192 47 A HA 0.244 4.559 4.320 -0.008 0.000 0.208 47 A C 0.647 178.235 177.584 0.007 0.000 1.220 47 A CA 0.691 52.739 52.037 0.017 0.000 0.900 47 A CB 0.369 19.376 19.000 0.011 0.000 0.937 47 A HN 0.717 nan 8.150 nan 0.000 0.487 48 T N -2.266 112.287 114.554 -0.003 0.000 2.868 48 T HA 0.718 5.063 4.350 -0.008 0.000 0.306 48 T C -0.946 173.733 174.700 -0.035 0.000 1.224 48 T CA -0.644 61.443 62.100 -0.021 0.000 1.012 48 T CB 1.254 70.101 68.868 -0.035 0.000 1.221 48 T HN 0.156 nan 8.240 nan 0.000 0.499 49 L N 1.317 122.507 121.223 -0.056 0.000 2.327 49 L HA 0.916 5.251 4.340 -0.008 0.000 0.258 49 L C -0.004 176.786 176.870 -0.133 0.000 1.024 49 L CA -1.070 53.706 54.840 -0.107 0.000 0.825 49 L CB 2.432 44.453 42.059 -0.064 0.000 1.386 49 L HN 1.098 nan 8.230 nan 0.000 0.417 50 S N -2.435 113.161 115.700 -0.173 0.000 2.685 50 S HA 0.370 4.835 4.470 -0.008 0.000 0.282 50 S C -0.186 174.318 174.600 -0.161 0.000 1.159 50 S CA -0.713 57.397 58.200 -0.149 0.000 0.833 50 S CB 1.701 64.829 63.200 -0.119 0.000 1.151 50 S HN 0.576 nan 8.310 nan 0.000 0.485 51 D N 1.033 121.356 120.400 -0.129 0.000 2.221 51 D HA 0.030 4.665 4.640 -0.008 0.000 0.204 51 D C 1.694 177.944 176.300 -0.083 0.000 0.982 51 D CA 1.842 55.777 54.000 -0.109 0.000 0.857 51 D CB -0.374 40.373 40.800 -0.088 0.000 0.934 51 D HN 0.695 nan 8.370 nan 0.000 0.475 52 A N -0.570 122.193 122.820 -0.096 0.000 2.267 52 A HA 0.072 4.387 4.320 -0.008 0.000 0.213 52 A C 2.095 179.599 177.584 -0.132 0.000 1.192 52 A CA 0.413 52.401 52.037 -0.081 0.000 0.851 52 A CB -0.139 18.822 19.000 -0.066 0.000 0.881 52 A HN 0.074 nan 8.150 nan 0.000 0.494 53 T N -0.058 114.346 114.554 -0.250 0.000 2.699 53 T HA -0.150 4.195 4.350 -0.008 0.000 0.268 53 T C 0.719 175.074 174.700 -0.575 0.000 1.036 53 T CA 1.763 63.568 62.100 -0.491 0.000 1.147 53 T CB -0.390 68.004 68.868 -0.791 0.000 0.862 53 T HN 0.480 nan 8.240 nan 0.000 0.446 54 F N 0.536 120.508 119.950 0.037 0.000 2.654 54 F HA 0.391 4.913 4.527 -0.008 0.000 0.303 54 F C 0.933 176.770 175.800 0.062 0.000 1.099 54 F CA -1.082 56.960 58.000 0.070 0.000 1.270 54 F CB -0.171 38.904 39.000 0.126 0.000 1.024 54 F HN -0.135 nan 8.300 nan 0.000 0.548 55 R N 0.562 121.135 120.500 0.122 0.000 2.522 55 R HA 0.337 4.672 4.340 -0.008 0.000 0.284 55 R C 1.354 177.714 176.300 0.100 0.000 1.032 55 R CA 1.307 57.466 56.100 0.098 0.000 1.049 55 R CB 0.065 30.390 30.300 0.042 0.000 0.956 55 R HN 0.539 nan 8.270 nan 0.000 0.422 56 G N 3.447 112.308 108.800 0.101 0.000 2.199 56 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.254 56 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.254 56 G C 0.236 175.198 174.900 0.102 0.000 0.982 56 G CA 0.168 45.321 45.100 0.089 0.000 0.632 56 G HN 0.559 nan 8.290 nan 0.000 0.529 57 L N 2.704 124.010 121.223 0.137 0.000 2.648 57 L HA 0.294 4.629 4.340 -0.008 0.000 0.238 57 L C 2.134 179.072 176.870 0.113 0.000 1.316 57 L CA 0.471 55.391 54.840 0.134 0.000 1.241 57 L CB 0.048 42.217 42.059 0.182 0.000 1.499 57 L HN 0.381 nan 8.230 nan 0.000 0.411 58 T N -4.173 110.438 114.554 0.095 0.000 3.118 58 T HA -0.011 4.334 4.350 -0.008 0.000 0.260 58 T C 1.491 176.233 174.700 0.071 0.000 1.139 58 T CA 0.330 62.482 62.100 0.086 0.000 1.085 58 T CB 0.040 68.954 68.868 0.077 0.000 0.934 58 T HN 0.169 nan 8.240 nan 0.000 0.518 59 K N 0.736 121.175 120.400 0.066 0.000 2.374 59 K HA 0.362 4.677 4.320 -0.008 0.000 0.196 59 K C 0.635 177.270 176.600 0.058 0.000 1.023 59 K CA -0.199 56.121 56.287 0.056 0.000 1.103 59 K CB -0.065 32.465 32.500 0.050 0.000 0.848 59 K HN 0.442 nan 8.250 nan 0.000 0.528 60 L N 2.193 123.453 121.223 0.063 0.000 2.540 60 L HA -0.050 4.285 4.340 -0.008 0.000 0.276 60 L C 1.485 178.389 176.870 0.057 0.000 1.212 60 L CA 0.516 55.392 54.840 0.060 0.000 0.893 60 L CB 0.478 42.556 42.059 0.031 0.000 1.138 60 L HN 0.222 nan 8.230 nan 0.000 0.491 61 T N -1.516 113.091 114.554 0.089 0.000 2.975 61 T HA 0.079 4.424 4.350 -0.008 0.000 0.257 61 T C -0.386 174.414 174.700 0.168 0.000 1.003 61 T CA -0.467 61.691 62.100 0.097 0.000 0.932 61 T CB 0.167 69.089 68.868 0.090 0.000 1.087 61 T HN 0.530 nan 8.240 nan 0.000 0.512 62 W N 1.138 122.404 121.300 -0.057 0.000 3.132 62 W HA 0.658 5.312 4.660 -0.010 0.000 0.337 62 W C -2.485 173.979 176.519 -0.091 0.000 1.082 62 W CA -1.199 56.108 57.345 -0.064 0.000 1.242 62 W CB 1.724 31.159 29.460 -0.041 0.000 1.354 62 W HN 0.150 nan 8.180 nan 0.000 0.461 63 L N 6.946 127.955 121.223 -0.357 0.000 2.409 63 L HA 0.558 4.893 4.340 -0.008 0.000 0.272 63 L C -1.581 174.880 176.870 -0.683 0.000 0.980 63 L CA -0.468 54.131 54.840 -0.402 0.000 0.826 63 L CB 1.723 43.535 42.059 -0.412 0.000 1.268 63 L HN 0.455 nan 8.230 nan 0.000 0.407 64 N N 4.949 123.280 118.700 -0.615 0.000 2.518 64 N HA 0.389 5.124 4.740 -0.008 0.000 0.254 64 N C -0.717 174.671 175.510 -0.204 0.000 0.979 64 N CA -0.260 52.446 53.050 -0.574 0.000 0.930 64 N CB 0.859 38.902 38.487 -0.740 0.000 1.152 64 N HN 0.770 nan 8.380 nan 0.000 0.505 65 L N 1.472 122.607 121.223 -0.147 0.000 2.965 65 L HA 0.346 4.681 4.340 -0.008 0.000 0.254 65 L C -0.206 176.662 176.870 -0.002 0.000 1.220 65 L CA -0.405 54.431 54.840 -0.006 0.000 1.023 65 L CB 0.011 42.115 42.059 0.075 0.000 1.355 65 L HN 0.335 nan 8.230 nan 0.000 0.545 66 D N -0.453 119.921 120.400 -0.043 0.000 2.382 66 D HA 0.050 4.685 4.640 -0.008 0.000 0.240 66 D C -0.001 176.366 176.300 0.111 0.000 1.146 66 D CA 0.246 54.226 54.000 -0.034 0.000 0.897 66 D CB 0.304 41.084 40.800 -0.033 0.000 1.197 66 D HN -0.011 nan 8.370 nan 0.000 0.432 67 Y N -0.705 119.596 120.300 0.000 0.000 3.305 67 Y HA -0.305 4.239 4.550 -0.010 0.000 0.209 67 Y C 0.269 176.182 175.900 0.021 0.000 1.354 67 Y CA 0.444 58.551 58.100 0.012 0.000 1.392 67 Y CB -2.077 36.387 38.460 0.007 0.000 1.446 67 Y HN 0.397 nan 8.280 nan 0.000 0.553 68 N N -0.825 117.942 118.700 0.112 0.000 3.061 68 N HA 0.575 5.310 4.740 -0.008 0.000 0.346 68 N C 0.045 175.596 175.510 0.069 0.000 1.392 68 N CA -0.898 52.208 53.050 0.094 0.000 0.762 68 N CB 0.483 39.022 38.487 0.088 0.000 1.367 68 N HN 0.062 nan 8.380 nan 0.000 0.607 69 Q N 0.463 120.297 119.800 0.057 0.000 2.155 69 Q HA 0.400 4.735 4.340 -0.008 0.000 0.273 69 Q C -1.189 174.832 176.000 0.034 0.000 0.857 69 Q CA -0.121 55.707 55.803 0.043 0.000 1.116 69 Q CB 0.339 29.101 28.738 0.039 0.000 1.209 69 Q HN 0.342 nan 8.270 nan 0.000 0.460 70 L N 1.154 122.401 121.223 0.039 0.000 2.360 70 L HA 0.122 4.457 4.340 -0.008 0.000 0.276 70 L C 1.119 178.005 176.870 0.026 0.000 1.121 70 L CA 0.338 55.200 54.840 0.037 0.000 0.845 70 L CB 0.867 42.961 42.059 0.059 0.000 1.143 70 L HN 0.358 nan 8.230 nan 0.000 0.452 71 Q N 0.998 120.807 119.800 0.014 0.000 2.396 71 Q HA 0.109 4.444 4.340 -0.008 0.000 0.220 71 Q C 0.566 176.567 176.000 0.001 0.000 0.900 71 Q CA 0.352 56.160 55.803 0.008 0.000 0.925 71 Q CB 1.082 29.822 28.738 0.002 0.000 1.065 71 Q HN 0.730 nan 8.270 nan 0.000 0.535 72 T N -0.432 114.118 114.554 -0.007 0.000 2.841 72 T HA 0.633 4.978 4.350 -0.008 0.000 0.296 72 T C -1.708 172.972 174.700 -0.034 0.000 1.166 72 T CA -0.652 61.434 62.100 -0.023 0.000 1.007 72 T CB 1.151 69.997 68.868 -0.038 0.000 1.253 72 T HN 0.034 nan 8.240 nan 0.000 0.511 73 L N 2.041 123.226 121.223 -0.063 0.000 2.301 73 L HA 0.699 5.034 4.340 -0.008 0.000 0.264 73 L C 0.305 177.087 176.870 -0.147 0.000 1.016 73 L CA -1.203 53.569 54.840 -0.114 0.000 0.821 73 L CB 2.341 44.318 42.059 -0.136 0.000 1.346 73 L HN 0.830 nan 8.230 nan 0.000 0.429 74 S N -0.222 115.364 115.700 -0.190 0.000 2.616 74 S HA 0.478 4.943 4.470 -0.008 0.000 0.277 74 S C 0.828 175.300 174.600 -0.213 0.000 1.234 74 S CA -0.154 57.941 58.200 -0.175 0.000 1.028 74 S CB 1.746 64.853 63.200 -0.155 0.000 0.988 74 S HN 0.715 nan 8.310 nan 0.000 0.522 75 A N 1.769 124.487 122.820 -0.171 0.000 2.024 75 A HA 0.172 4.487 4.320 -0.008 0.000 0.220 75 A C 1.785 179.254 177.584 -0.192 0.000 1.164 75 A CA 1.386 53.320 52.037 -0.172 0.000 0.643 75 A CB -1.210 17.714 19.000 -0.126 0.000 0.806 75 A HN 1.198 nan 8.150 nan 0.000 0.451 76 G N -1.613 107.074 108.800 -0.189 0.000 3.324 76 G HA2 0.266 4.221 3.960 -0.008 0.000 0.251 76 G HA3 0.266 4.221 3.960 -0.008 0.000 0.251 76 G C 1.056 175.840 174.900 -0.193 0.000 1.072 76 G CA 0.685 45.673 45.100 -0.186 0.000 0.787 76 G HN 0.341 nan 8.290 nan 0.000 0.537 77 V N 0.132 119.865 119.914 -0.301 0.000 2.469 77 V HA -0.076 4.039 4.120 -0.008 0.000 0.251 77 V C 1.701 177.662 176.094 -0.222 0.000 1.064 77 V CA 1.632 63.717 62.300 -0.358 0.000 1.066 77 V CB -0.389 31.048 31.823 -0.643 0.000 0.667 77 V HN 0.316 nan 8.190 nan 0.000 0.461 78 F N -0.256 119.739 119.950 0.076 0.000 2.653 78 F HA 0.312 4.834 4.527 -0.008 0.000 0.304 78 F C 1.676 177.498 175.800 0.037 0.000 1.092 78 F CA -0.603 57.450 58.000 0.087 0.000 1.279 78 F CB -0.617 38.443 39.000 0.100 0.000 1.044 78 F HN 0.150 nan 8.300 nan 0.000 0.564 79 D N 1.031 121.461 120.400 0.051 0.000 2.154 79 D HA -0.221 4.414 4.640 -0.008 0.000 0.190 79 D C 1.481 177.876 176.300 0.160 0.000 1.003 79 D CA 1.852 55.787 54.000 -0.108 0.000 0.849 79 D CB -0.113 40.613 40.800 -0.124 0.000 0.942 79 D HN 0.199 nan 8.370 nan 0.000 0.446 80 D N -0.499 120.003 120.400 0.169 0.000 2.347 80 D HA -0.000 4.635 4.640 -0.008 0.000 0.215 80 D C 0.635 177.041 176.300 0.177 0.000 0.976 80 D CA 0.131 54.237 54.000 0.178 0.000 0.884 80 D CB -0.010 40.882 40.800 0.152 0.000 0.915 80 D HN 0.262 nan 8.370 nan 0.000 0.526 81 L N 1.469 122.807 121.223 0.192 0.000 2.727 81 L HA 0.169 4.504 4.340 -0.008 0.000 0.237 81 L C 1.449 178.393 176.870 0.124 0.000 1.370 81 L CA -0.110 54.814 54.840 0.140 0.000 1.248 81 L CB -0.498 41.628 42.059 0.111 0.000 1.556 81 L HN -0.045 nan 8.230 nan 0.000 0.420 82 T N -4.269 110.360 114.554 0.125 0.000 3.072 82 T HA -0.044 4.301 4.350 -0.008 0.000 0.266 82 T C 1.176 175.916 174.700 0.067 0.000 1.127 82 T CA 0.599 62.762 62.100 0.105 0.000 1.107 82 T CB 0.057 68.976 68.868 0.085 0.000 0.910 82 T HN 0.307 nan 8.240 nan 0.000 0.513 83 E N 0.409 120.643 120.200 0.057 0.000 2.465 83 E HA 0.310 4.655 4.350 -0.008 0.000 0.195 83 E C 0.060 176.680 176.600 0.033 0.000 1.028 83 E CA -0.360 56.065 56.400 0.042 0.000 0.899 83 E CB 0.057 29.782 29.700 0.042 0.000 1.032 83 E HN 0.391 nan 8.360 nan 0.000 0.468 84 L N 0.949 122.184 121.223 0.021 0.000 2.499 84 L HA 0.158 4.493 4.340 -0.008 0.000 0.273 84 L C 1.343 178.205 176.870 -0.014 0.000 1.195 84 L CA 0.647 55.480 54.840 -0.012 0.000 0.882 84 L CB 1.046 43.062 42.059 -0.073 0.000 1.133 84 L HN 0.078 nan 8.230 nan 0.000 0.483 85 G N 2.376 111.178 108.800 0.003 0.000 2.724 85 G HA2 0.085 4.040 3.960 -0.008 0.000 0.205 85 G HA3 0.085 4.040 3.960 -0.008 0.000 0.205 85 G C 0.139 175.030 174.900 -0.016 0.000 1.112 85 G CA 0.246 45.351 45.100 0.008 0.000 0.793 85 G HN 0.548 nan 8.290 nan 0.000 0.526 86 T N 0.811 115.345 114.554 -0.033 0.000 2.879 86 T HA 0.523 4.868 4.350 -0.008 0.000 0.290 86 T C -1.788 172.747 174.700 -0.275 0.000 0.993 86 T CA -0.334 61.704 62.100 -0.102 0.000 0.975 86 T CB 2.417 71.253 68.868 -0.053 0.000 0.981 86 T HN 0.056 nan 8.240 nan 0.000 0.439 87 L N 3.442 124.515 121.223 -0.250 0.000 2.343 87 L HA 0.770 5.105 4.340 -0.008 0.000 0.278 87 L C 0.127 176.871 176.870 -0.208 0.000 0.996 87 L CA -0.233 54.406 54.840 -0.334 0.000 0.831 87 L CB 1.078 42.895 42.059 -0.403 0.000 1.232 87 L HN 0.761 nan 8.230 nan 0.000 0.413 88 G N 5.568 114.169 108.800 -0.332 0.000 2.356 88 G HA2 0.517 4.472 3.960 -0.008 0.000 0.312 88 G HA3 0.517 4.472 3.960 -0.008 0.000 0.312 88 G C -0.081 174.726 174.900 -0.154 0.000 1.096 88 G CA -0.278 44.657 45.100 -0.276 0.000 0.950 88 G HN 0.669 nan 8.290 nan 0.000 0.428 89 L N 2.245 123.441 121.223 -0.045 0.000 3.229 89 L HA 0.326 4.661 4.340 -0.008 0.000 0.286 89 L C 1.415 178.281 176.870 -0.006 0.000 1.239 89 L CA -0.377 54.474 54.840 0.018 0.000 1.035 89 L CB 0.540 42.671 42.059 0.120 0.000 1.408 89 L HN 0.575 nan 8.230 nan 0.000 0.593 90 A N -0.108 122.676 122.820 -0.060 0.000 2.407 90 A HA 0.289 4.604 4.320 -0.008 0.000 0.248 90 A C 0.682 178.110 177.584 -0.260 0.000 1.082 90 A CA 0.237 52.207 52.037 -0.112 0.000 0.785 90 A CB -0.190 18.747 19.000 -0.106 0.000 1.020 90 A HN 0.656 nan 8.150 nan 0.000 0.489 91 N N 0.473 119.007 118.700 -0.278 0.000 2.735 91 N HA -0.160 4.575 4.740 -0.008 0.000 0.248 91 N C -0.049 175.310 175.510 -0.252 0.000 1.083 91 N CA 1.007 53.808 53.050 -0.415 0.000 0.703 91 N CB -1.178 36.654 38.487 -1.091 0.000 1.005 91 N HN 0.755 nan 8.380 nan 0.000 0.550 92 N N 0.369 119.002 118.700 -0.111 0.000 2.717 92 N HA 0.276 5.011 4.740 -0.008 0.000 0.314 92 N C 0.108 175.610 175.510 -0.013 0.000 1.324 92 N CA -0.277 52.754 53.050 -0.031 0.000 0.902 92 N CB 0.419 38.910 38.487 0.008 0.000 1.126 92 N HN 0.205 nan 8.380 nan 0.000 0.579 93 Q N 0.678 120.483 119.800 0.009 0.000 2.233 93 Q HA 0.383 4.718 4.340 -0.008 0.000 0.340 93 Q C -0.765 175.244 176.000 0.015 0.000 0.899 93 Q CA -0.182 55.627 55.803 0.010 0.000 1.139 93 Q CB 0.392 29.138 28.738 0.014 0.000 1.273 93 Q HN 0.299 nan 8.270 nan 0.000 0.431 94 L N 0.580 121.816 121.223 0.022 0.000 2.462 94 L HA 0.149 4.484 4.340 -0.008 0.000 0.272 94 L C 1.075 177.958 176.870 0.021 0.000 1.166 94 L CA -0.100 54.758 54.840 0.029 0.000 0.880 94 L CB 0.736 42.827 42.059 0.053 0.000 1.142 94 L HN 0.349 nan 8.230 nan 0.000 0.473 95 A N 2.527 125.353 122.820 0.011 0.000 2.147 95 A HA 0.228 4.543 4.320 -0.008 0.000 0.211 95 A C 0.736 178.321 177.584 0.001 0.000 1.160 95 A CA 0.768 52.807 52.037 0.005 0.000 0.781 95 A CB 0.101 19.100 19.000 -0.002 0.000 0.842 95 A HN 0.729 nan 8.150 nan 0.000 0.475 96 S N -2.015 113.683 115.700 -0.002 0.000 2.615 96 S HA 0.684 5.149 4.470 -0.008 0.000 0.268 96 S C -1.333 173.252 174.600 -0.024 0.000 1.146 96 S CA -0.795 57.396 58.200 -0.016 0.000 0.818 96 S CB 0.603 63.784 63.200 -0.032 0.000 1.111 96 S HN 0.225 nan 8.310 nan 0.000 0.465 97 L N 1.142 122.333 121.223 -0.053 0.000 2.362 97 L HA 0.642 4.977 4.340 -0.008 0.000 0.271 97 L C -2.601 174.181 176.870 -0.146 0.000 1.002 97 L CA -2.364 52.412 54.840 -0.107 0.000 0.818 97 L CB 2.248 44.231 42.059 -0.127 0.000 1.298 97 L HN 0.512 nan 8.230 nan 0.000 0.420 98 P HA 0.170 nan 4.420 nan 0.000 0.271 98 P C -0.450 176.736 177.300 -0.191 0.000 1.218 98 P CA -0.442 62.557 63.100 -0.168 0.000 0.780 98 P CB 0.555 32.150 31.700 -0.175 0.000 0.901 99 L N 1.801 122.937 121.223 -0.145 0.000 2.593 99 L HA 0.030 4.365 4.340 -0.008 0.000 0.287 99 L C 1.755 178.544 176.870 -0.134 0.000 1.243 99 L CA 1.256 56.017 54.840 -0.132 0.000 0.890 99 L CB -0.821 41.182 42.059 -0.092 0.000 1.134 99 L HN 0.854 nan 8.230 nan 0.000 0.502 100 G N 2.266 110.993 108.800 -0.122 0.000 2.175 100 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.265 100 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.265 100 G C 0.932 175.762 174.900 -0.115 0.000 0.979 100 G CA 0.568 45.621 45.100 -0.079 0.000 0.663 100 G HN 0.575 nan 8.290 nan 0.000 0.533 101 V N -0.684 119.073 119.914 -0.261 0.000 2.439 101 V HA -0.115 4.000 4.120 -0.008 0.000 0.253 101 V C 2.107 178.101 176.094 -0.167 0.000 1.074 101 V CA 2.859 64.953 62.300 -0.343 0.000 1.076 101 V CB -0.374 31.103 31.823 -0.576 0.000 0.664 101 V HN 0.475 nan 8.190 nan 0.000 0.461 102 F N -0.544 119.494 119.950 0.148 0.000 2.664 102 F HA 0.296 4.818 4.527 -0.008 0.000 0.303 102 F C 1.633 177.531 175.800 0.163 0.000 1.092 102 F CA -0.411 57.695 58.000 0.178 0.000 1.305 102 F CB -0.497 38.604 39.000 0.168 0.000 1.054 102 F HN 0.170 nan 8.300 nan 0.000 0.565 103 D N -0.499 120.065 120.400 0.273 0.000 2.218 103 D HA -0.160 4.475 4.640 -0.008 0.000 0.204 103 D C 1.804 178.301 176.300 0.327 0.000 0.976 103 D CA 1.419 55.578 54.000 0.264 0.000 0.853 103 D CB -0.360 40.571 40.800 0.219 0.000 0.939 103 D HN 0.454 nan 8.370 nan 0.000 0.481 104 H N -0.693 118.461 119.070 0.139 0.000 2.551 104 H HA 0.151 4.702 4.556 -0.008 0.000 0.266 104 H C 0.505 175.900 175.328 0.112 0.000 0.977 104 H CA -0.067 56.050 56.048 0.116 0.000 1.163 104 H CB 0.504 30.337 29.762 0.118 0.000 1.381 104 H HN 0.067 nan 8.280 nan 0.000 0.581 105 L N 2.336 123.705 121.223 0.244 0.000 2.796 105 L HA 0.069 4.404 4.340 -0.008 0.000 0.235 105 L C 1.692 178.621 176.870 0.097 0.000 1.344 105 L CA -0.251 54.678 54.840 0.149 0.000 1.245 105 L CB -0.067 42.069 42.059 0.128 0.000 1.556 105 L HN 0.201 nan 8.230 nan 0.000 0.423 106 T N -3.825 110.780 114.554 0.084 0.000 3.007 106 T HA -0.118 4.227 4.350 -0.008 0.000 0.270 106 T C 1.445 176.167 174.700 0.036 0.000 1.107 106 T CA 0.659 62.794 62.100 0.059 0.000 1.118 106 T CB 0.029 68.923 68.868 0.044 0.000 0.889 106 T HN 0.317 nan 8.240 nan 0.000 0.506 107 Q N 0.272 120.089 119.800 0.030 0.000 2.320 107 Q HA 0.381 4.716 4.340 -0.008 0.000 0.201 107 Q C 0.299 176.298 176.000 -0.002 0.000 0.910 107 Q CA -0.230 55.582 55.803 0.015 0.000 0.946 107 Q CB -0.269 28.480 28.738 0.019 0.000 1.062 107 Q HN 0.458 nan 8.270 nan 0.000 0.503 108 L N 1.774 122.989 121.223 -0.013 0.000 2.499 108 L HA -0.061 4.274 4.340 -0.008 0.000 0.273 108 L C 0.926 177.759 176.870 -0.063 0.000 1.195 108 L CA 0.852 55.659 54.840 -0.054 0.000 0.882 108 L CB 0.612 42.616 42.059 -0.093 0.000 1.133 108 L HN -0.011 nan 8.230 nan 0.000 0.483 109 D N 2.150 122.510 120.400 -0.067 0.000 2.525 109 D HA 0.128 4.763 4.640 -0.008 0.000 0.248 109 D C -0.308 175.922 176.300 -0.116 0.000 1.000 109 D CA 0.685 54.646 54.000 -0.066 0.000 0.923 109 D CB 0.490 41.275 40.800 -0.025 0.000 1.101 109 D HN 0.486 nan 8.370 nan 0.000 0.493 110 K N 0.264 120.588 120.400 -0.126 0.000 2.397 110 K HA 0.459 4.774 4.320 -0.008 0.000 0.253 110 K C -1.652 174.800 176.600 -0.248 0.000 0.932 110 K CA -0.996 55.160 56.287 -0.218 0.000 0.795 110 K CB 2.872 35.288 32.500 -0.140 0.000 1.159 110 K HN -0.022 nan 8.250 nan 0.000 0.424 111 L N 3.689 124.688 121.223 -0.373 0.000 2.372 111 L HA 0.400 4.735 4.340 -0.008 0.000 0.273 111 L C -1.849 174.828 176.870 -0.321 0.000 0.989 111 L CA -0.387 54.250 54.840 -0.337 0.000 0.841 111 L CB 0.601 42.399 42.059 -0.436 0.000 1.225 111 L HN 0.524 nan 8.230 nan 0.000 0.414 112 Y N 6.096 126.280 120.300 -0.193 0.000 2.417 112 Y HA 0.435 4.979 4.550 -0.010 0.000 0.336 112 Y C 0.583 176.426 175.900 -0.096 0.000 0.961 112 Y CA -0.403 57.616 58.100 -0.136 0.000 1.215 112 Y CB 1.270 39.651 38.460 -0.132 0.000 1.120 112 Y HN 0.525 nan 8.280 nan 0.000 0.499 113 L N 3.092 124.348 121.223 0.056 0.000 3.014 113 L HA 0.351 4.686 4.340 -0.008 0.000 0.263 113 L C 1.206 178.106 176.870 0.049 0.000 1.207 113 L CA -0.303 54.582 54.840 0.076 0.000 1.017 113 L CB 0.375 42.512 42.059 0.130 0.000 1.360 113 L HN 0.742 nan 8.230 nan 0.000 0.560 114 G N -0.789 108.032 108.800 0.034 0.000 2.441 114 G HA2 0.370 4.325 3.960 -0.008 0.000 0.243 114 G HA3 0.370 4.325 3.960 -0.008 0.000 0.243 114 G C 0.981 175.868 174.900 -0.021 0.000 1.281 114 G CA 0.546 45.651 45.100 0.009 0.000 0.854 114 G HN 0.362 nan 8.290 nan 0.000 0.560 115 G N 1.040 109.826 108.800 -0.023 0.000 2.182 115 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.248 115 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.248 115 G C 0.248 175.124 174.900 -0.041 0.000 1.042 115 G CA 0.433 45.507 45.100 -0.042 0.000 0.775 115 G HN 0.892 nan 8.290 nan 0.000 0.501 116 N N -1.076 117.617 118.700 -0.012 0.000 2.992 116 N HA 0.641 5.376 4.740 -0.008 0.000 0.338 116 N C 0.677 176.191 175.510 0.007 0.000 1.376 116 N CA -0.706 52.344 53.050 0.001 0.000 0.778 116 N CB 0.401 38.904 38.487 0.025 0.000 1.232 116 N HN 0.026 nan 8.380 nan 0.000 0.581 117 Q N 0.493 120.302 119.800 0.014 0.000 2.129 117 Q HA 0.313 4.648 4.340 -0.008 0.000 0.274 117 Q C -0.912 175.097 176.000 0.015 0.000 0.854 117 Q CA -0.151 55.659 55.803 0.011 0.000 1.123 117 Q CB 0.171 28.914 28.738 0.008 0.000 1.226 117 Q HN 0.455 nan 8.270 nan 0.000 0.454 118 L N 1.103 122.342 121.223 0.027 0.000 2.513 118 L HA 0.034 4.370 4.340 -0.008 0.000 0.272 118 L C 1.352 178.236 176.870 0.022 0.000 1.187 118 L CA 0.527 55.387 54.840 0.033 0.000 0.895 118 L CB 0.417 42.513 42.059 0.062 0.000 1.147 118 L HN 0.019 nan 8.230 nan 0.000 0.483 119 K N 1.187 121.594 120.400 0.012 0.000 2.348 119 K HA 0.104 4.419 4.320 -0.008 0.000 0.194 119 K C 0.340 176.943 176.600 0.005 0.000 1.052 119 K CA 0.262 56.552 56.287 0.005 0.000 1.004 119 K CB 0.624 33.123 32.500 -0.003 0.000 0.873 119 K HN 0.756 nan 8.250 nan 0.000 0.523 120 S N -0.268 115.435 115.700 0.004 0.000 2.596 120 S HA 0.524 4.989 4.470 -0.008 0.000 0.270 120 S C -1.242 173.352 174.600 -0.009 0.000 1.155 120 S CA -1.112 57.085 58.200 -0.006 0.000 0.827 120 S CB 1.261 64.448 63.200 -0.022 0.000 1.130 120 S HN 0.005 nan 8.310 nan 0.000 0.467 121 L N 1.424 122.629 121.223 -0.030 0.000 2.346 121 L HA 0.608 4.943 4.340 -0.008 0.000 0.276 121 L C -2.497 174.300 176.870 -0.121 0.000 1.006 121 L CA -2.262 52.535 54.840 -0.072 0.000 0.817 121 L CB 1.817 43.838 42.059 -0.063 0.000 1.272 121 L HN 0.511 nan 8.230 nan 0.000 0.421 122 P HA 0.011 nan 4.420 nan 0.000 0.269 122 P C -0.268 176.934 177.300 -0.164 0.000 1.215 122 P CA -0.339 62.672 63.100 -0.148 0.000 0.780 122 P CB 0.687 32.292 31.700 -0.158 0.000 0.898 123 S N 1.800 117.426 115.700 -0.122 0.000 2.811 123 S HA 0.224 4.689 4.470 -0.008 0.000 0.325 123 S C 1.406 175.939 174.600 -0.112 0.000 1.224 123 S CA 1.008 59.143 58.200 -0.108 0.000 1.125 123 S CB -1.723 61.430 63.200 -0.079 0.000 0.867 123 S HN 0.904 nan 8.310 nan 0.000 0.512 124 G N 3.347 112.078 108.800 -0.116 0.000 2.143 124 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.248 124 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.248 124 G C 0.741 175.588 174.900 -0.090 0.000 0.991 124 G CA 0.260 45.315 45.100 -0.074 0.000 0.689 124 G HN 1.056 nan 8.290 nan 0.000 0.522 125 V N -0.820 118.955 119.914 -0.231 0.000 2.594 125 V HA 0.032 4.147 4.120 -0.008 0.000 0.253 125 V C 2.096 178.106 176.094 -0.139 0.000 1.069 125 V CA 2.578 64.702 62.300 -0.294 0.000 1.082 125 V CB -0.389 31.123 31.823 -0.518 0.000 0.680 125 V HN 0.444 nan 8.190 nan 0.000 0.469 126 F N -0.451 119.607 119.950 0.179 0.000 2.695 126 F HA 0.281 4.803 4.527 -0.008 0.000 0.303 126 F C 1.716 177.593 175.800 0.128 0.000 1.091 126 F CA -0.318 57.791 58.000 0.182 0.000 1.300 126 F CB -0.424 38.680 39.000 0.173 0.000 1.071 126 F HN 0.184 nan 8.300 nan 0.000 0.578 127 D N 0.146 120.674 120.400 0.214 0.000 2.219 127 D HA -0.064 4.571 4.640 -0.008 0.000 0.205 127 D C 2.128 178.510 176.300 0.137 0.000 0.970 127 D CA 0.779 54.870 54.000 0.152 0.000 0.851 127 D CB 0.034 40.887 40.800 0.088 0.000 0.943 127 D HN 0.031 nan 8.370 nan 0.000 0.488 128 R N 0.084 120.674 120.500 0.150 0.000 2.299 128 R HA 0.140 4.475 4.340 -0.008 0.000 0.197 128 R C 0.706 177.077 176.300 0.119 0.000 0.971 128 R CA 0.028 56.203 56.100 0.125 0.000 1.030 128 R CB -0.219 30.163 30.300 0.137 0.000 0.932 128 R HN 0.265 nan 8.270 nan 0.000 0.477 129 L N 2.008 123.315 121.223 0.140 0.000 2.865 129 L HA 0.136 4.471 4.340 -0.008 0.000 0.233 129 L C 1.365 178.271 176.870 0.061 0.000 1.320 129 L CA -0.146 54.752 54.840 0.096 0.000 1.225 129 L CB 0.097 42.216 42.059 0.100 0.000 1.542 129 L HN 0.037 nan 8.230 nan 0.000 0.432 130 T N -3.925 110.662 114.554 0.055 0.000 3.072 130 T HA -0.085 4.260 4.350 -0.008 0.000 0.266 130 T C 1.403 176.115 174.700 0.020 0.000 1.127 130 T CA 0.716 62.841 62.100 0.042 0.000 1.107 130 T CB -0.023 68.870 68.868 0.042 0.000 0.910 130 T HN 0.367 nan 8.240 nan 0.000 0.513 131 K N 0.006 120.411 120.400 0.009 0.000 2.358 131 K HA 0.340 4.655 4.320 -0.008 0.000 0.197 131 K C -0.026 176.556 176.600 -0.030 0.000 1.025 131 K CA -0.494 55.790 56.287 -0.006 0.000 1.104 131 K CB 0.171 32.670 32.500 -0.002 0.000 0.855 131 K HN 0.226 nan 8.250 nan 0.000 0.531 132 L N 1.993 123.190 121.223 -0.043 0.000 2.559 132 L HA -0.081 4.254 4.340 -0.008 0.000 0.274 132 L C 0.855 177.664 176.870 -0.101 0.000 1.205 132 L CA 1.032 55.817 54.840 -0.091 0.000 0.907 132 L CB 0.466 42.450 42.059 -0.125 0.000 1.153 132 L HN -0.004 nan 8.230 nan 0.000 0.490 133 K N 2.586 122.917 120.400 -0.115 0.000 2.335 133 K HA 0.148 4.463 4.320 -0.008 0.000 0.195 133 K C -0.086 176.418 176.600 -0.160 0.000 1.058 133 K CA 0.293 56.513 56.287 -0.113 0.000 0.988 133 K CB 0.524 32.974 32.500 -0.083 0.000 0.880 133 K HN 0.633 nan 8.250 nan 0.000 0.513 134 E N 1.231 121.302 120.200 -0.214 0.000 2.260 134 E HA 0.239 4.585 4.350 -0.008 0.000 0.266 134 E C -2.016 174.364 176.600 -0.366 0.000 0.887 134 E CA -0.582 55.648 56.400 -0.283 0.000 0.777 134 E CB 1.353 30.872 29.700 -0.302 0.000 1.205 134 E HN -0.127 nan 8.360 nan 0.000 0.414 135 L N 4.714 125.712 121.223 -0.375 0.000 2.372 135 L HA 0.528 4.863 4.340 -0.008 0.000 0.274 135 L C -1.497 175.164 176.870 -0.348 0.000 0.988 135 L CA -0.512 54.079 54.840 -0.414 0.000 0.833 135 L CB 1.263 43.015 42.059 -0.511 0.000 1.236 135 L HN 0.454 nan 8.230 nan 0.000 0.410 136 R N 6.495 126.809 120.500 -0.311 0.000 2.246 136 R HA 0.445 4.780 4.340 -0.008 0.000 0.332 136 R C -0.260 175.976 176.300 -0.105 0.000 0.974 136 R CA -0.245 55.736 56.100 -0.199 0.000 0.837 136 R CB 1.146 31.346 30.300 -0.168 0.000 1.145 136 R HN 0.789 nan 8.270 nan 0.000 0.467 137 L N 2.187 123.366 121.223 -0.074 0.000 3.069 137 L HA 0.130 4.465 4.340 -0.008 0.000 0.271 137 L C 0.667 177.533 176.870 -0.008 0.000 1.201 137 L CA -0.271 54.573 54.840 0.007 0.000 1.015 137 L CB 0.145 42.250 42.059 0.076 0.000 1.371 137 L HN 0.524 nan 8.230 nan 0.000 0.574 138 N N -0.490 118.180 118.700 -0.049 0.000 2.415 138 N HA -0.043 4.692 4.740 -0.008 0.000 0.248 138 N C -0.037 175.444 175.510 -0.049 0.000 1.271 138 N CA 0.426 53.430 53.050 -0.077 0.000 0.913 138 N CB 0.578 39.000 38.487 -0.109 0.000 1.129 138 N HN 0.001 nan 8.380 nan 0.000 0.444 139 T N -0.293 114.222 114.554 -0.065 0.000 3.967 139 T HA -0.132 4.213 4.350 -0.008 0.000 0.366 139 T C -0.489 174.200 174.700 -0.019 0.000 0.759 139 T CA 0.519 62.597 62.100 -0.037 0.000 1.971 139 T CB -1.632 67.225 68.868 -0.018 0.000 1.806 139 T HN 0.743 nan 8.240 nan 0.000 0.825 140 N N 0.220 118.910 118.700 -0.017 0.000 3.427 140 N HA 0.397 5.132 4.740 -0.008 0.000 0.364 140 N C 0.393 175.899 175.510 -0.007 0.000 1.538 140 N CA -0.663 52.387 53.050 -0.000 0.000 0.662 140 N CB 0.831 39.331 38.487 0.021 0.000 1.881 140 N HN 0.355 nan 8.380 nan 0.000 0.634 141 Q N 0.732 120.533 119.800 0.000 0.000 2.158 141 Q HA 0.394 4.729 4.340 -0.008 0.000 0.306 141 Q C -0.741 175.256 176.000 -0.005 0.000 0.878 141 Q CA -0.151 55.648 55.803 -0.007 0.000 1.136 141 Q CB 0.585 29.320 28.738 -0.004 0.000 1.253 141 Q HN 0.320 nan 8.270 nan 0.000 0.441 142 L N 1.796 123.020 121.223 0.002 0.000 2.477 142 L HA -0.010 4.325 4.340 -0.008 0.000 0.272 142 L C 1.398 178.268 176.870 -0.001 0.000 1.157 142 L CA 0.100 54.948 54.840 0.014 0.000 0.889 142 L CB 0.554 42.639 42.059 0.044 0.000 1.158 142 L HN 0.244 nan 8.230 nan 0.000 0.473 143 Q N 1.643 121.443 119.800 0.001 0.000 2.302 143 Q HA 0.066 4.401 4.340 -0.008 0.000 0.202 143 Q C 0.398 176.401 176.000 0.005 0.000 0.936 143 Q CA 0.519 56.319 55.803 -0.004 0.000 0.886 143 Q CB 0.637 29.372 28.738 -0.006 0.000 0.986 143 Q HN 0.842 nan 8.270 nan 0.000 0.487 144 S N -1.156 114.551 115.700 0.011 0.000 2.611 144 S HA 0.593 5.058 4.470 -0.008 0.000 0.268 144 S C -0.857 173.750 174.600 0.012 0.000 1.156 144 S CA -0.941 57.269 58.200 0.016 0.000 0.817 144 S CB 0.934 64.133 63.200 -0.002 0.000 1.122 144 S HN 0.067 nan 8.310 nan 0.000 0.466 145 I N 1.721 122.290 120.570 -0.003 0.000 2.377 145 I HA 0.456 4.621 4.170 -0.008 0.000 0.293 145 I C -2.449 173.591 176.117 -0.127 0.000 0.987 145 I CA -2.405 58.853 61.300 -0.069 0.000 1.185 145 I CB 1.562 39.504 38.000 -0.097 0.000 1.341 145 I HN 0.450 nan 8.210 nan 0.000 0.455 146 P HA 0.060 nan 4.420 nan 0.000 0.268 146 P C -0.454 176.736 177.300 -0.182 0.000 1.208 146 P CA -0.320 62.692 63.100 -0.148 0.000 0.777 146 P CB 0.464 32.076 31.700 -0.146 0.000 0.875 147 A N 2.435 125.172 122.820 -0.140 0.000 2.540 147 A HA 0.397 4.712 4.320 -0.008 0.000 0.239 147 A C 1.593 179.088 177.584 -0.148 0.000 1.061 147 A CA 0.572 52.524 52.037 -0.143 0.000 0.758 147 A CB -1.336 17.603 19.000 -0.102 0.000 0.991 147 A HN 0.910 nan 8.150 nan 0.000 0.502 148 G N 0.993 109.698 108.800 -0.159 0.000 2.180 148 G HA2 -0.093 3.862 3.960 -0.008 0.000 0.263 148 G HA3 -0.093 3.862 3.960 -0.008 0.000 0.263 148 G C 1.252 176.079 174.900 -0.121 0.000 0.989 148 G CA 1.407 46.438 45.100 -0.115 0.000 0.692 148 G HN 2.104 nan 8.290 nan 0.000 0.526 149 A N -0.380 122.288 122.820 -0.253 0.000 1.940 149 A HA 0.063 4.378 4.320 -0.008 0.000 0.221 149 A C 1.808 179.345 177.584 -0.079 0.000 1.190 149 A CA 2.340 54.208 52.037 -0.282 0.000 0.647 149 A CB -0.465 18.162 19.000 -0.623 0.000 0.821 149 A HN 0.895 nan 8.150 nan 0.000 0.457 150 F N -0.331 119.698 119.950 0.132 0.000 2.727 150 F HA 0.170 4.693 4.527 -0.008 0.000 0.302 150 F C 1.262 177.113 175.800 0.085 0.000 1.097 150 F CA -0.441 57.631 58.000 0.119 0.000 1.330 150 F CB -0.303 38.763 39.000 0.110 0.000 1.084 150 F HN 0.103 nan 8.300 nan 0.000 0.578 151 D N 0.663 121.170 120.400 0.177 0.000 2.221 151 D HA -0.125 4.510 4.640 -0.008 0.000 0.204 151 D C 1.878 178.247 176.300 0.115 0.000 0.982 151 D CA 1.106 55.178 54.000 0.120 0.000 0.857 151 D CB 0.016 40.852 40.800 0.059 0.000 0.934 151 D HN 0.094 nan 8.370 nan 0.000 0.475 152 K N 0.004 120.481 120.400 0.128 0.000 2.404 152 K HA 0.152 4.467 4.320 -0.008 0.000 0.194 152 K C 0.775 177.436 176.600 0.102 0.000 1.023 152 K CA -0.040 56.311 56.287 0.105 0.000 1.094 152 K CB 0.441 33.005 32.500 0.107 0.000 0.841 152 K HN 0.239 nan 8.250 nan 0.000 0.523 153 L N 2.667 123.963 121.223 0.121 0.000 2.796 153 L HA 0.069 4.404 4.340 -0.008 0.000 0.235 153 L C 1.352 178.251 176.870 0.049 0.000 1.344 153 L CA -0.140 54.746 54.840 0.077 0.000 1.245 153 L CB -0.488 41.614 42.059 0.072 0.000 1.556 153 L HN 0.108 nan 8.230 nan 0.000 0.423 154 T N -4.501 110.082 114.554 0.048 0.000 3.035 154 T HA -0.053 4.292 4.350 -0.008 0.000 0.268 154 T C 1.331 176.044 174.700 0.021 0.000 1.109 154 T CA 0.579 62.705 62.100 0.043 0.000 1.119 154 T CB -0.049 68.846 68.868 0.044 0.000 0.900 154 T HN 0.348 nan 8.240 nan 0.000 0.503 155 N N 0.684 119.388 118.700 0.006 0.000 2.280 155 N HA 0.211 4.946 4.740 -0.008 0.000 0.192 155 N C 0.007 175.497 175.510 -0.034 0.000 1.109 155 N CA -0.160 52.884 53.050 -0.011 0.000 0.855 155 N CB 0.175 38.655 38.487 -0.012 0.000 0.974 155 N HN 0.353 nan 8.380 nan 0.000 0.482 156 L N 1.610 122.807 121.223 -0.045 0.000 2.453 156 L HA -0.011 4.324 4.340 -0.008 0.000 0.272 156 L C 1.294 178.112 176.870 -0.086 0.000 1.182 156 L CA 0.690 55.476 54.840 -0.090 0.000 0.858 156 L CB 0.755 42.739 42.059 -0.125 0.000 1.120 156 L HN 0.045 nan 8.230 nan 0.000 0.474 157 Q N 1.567 121.305 119.800 -0.104 0.000 2.442 157 Q HA 0.218 4.553 4.340 -0.008 0.000 0.228 157 Q C -0.393 175.539 176.000 -0.114 0.000 0.902 157 Q CA 0.379 56.128 55.803 -0.090 0.000 0.933 157 Q CB 0.675 29.369 28.738 -0.073 0.000 1.071 157 Q HN 0.698 nan 8.270 nan 0.000 0.562 158 T N 1.462 115.923 114.554 -0.154 0.000 2.840 158 T HA 0.507 4.852 4.350 -0.008 0.000 0.287 158 T C -1.543 173.011 174.700 -0.243 0.000 0.991 158 T CA -0.458 61.538 62.100 -0.174 0.000 0.964 158 T CB 1.611 70.387 68.868 -0.154 0.000 0.954 158 T HN -0.048 nan 8.240 nan 0.000 0.438 159 L N 2.955 124.018 121.223 -0.268 0.000 2.372 159 L HA 0.741 5.076 4.340 -0.008 0.000 0.274 159 L C -0.484 176.226 176.870 -0.266 0.000 0.988 159 L CA -0.223 54.408 54.840 -0.347 0.000 0.833 159 L CB 1.973 43.730 42.059 -0.503 0.000 1.236 159 L HN 0.576 nan 8.230 nan 0.000 0.410 160 S N 4.961 120.526 115.700 -0.225 0.000 2.438 160 S HA 0.609 5.074 4.470 -0.008 0.000 0.316 160 S C 0.351 174.867 174.600 -0.141 0.000 1.084 160 S CA -0.452 57.651 58.200 -0.161 0.000 1.107 160 S CB 0.503 63.627 63.200 -0.126 0.000 0.981 160 S HN 0.750 nan 8.310 nan 0.000 0.466 161 L N 3.568 124.710 121.223 -0.134 0.000 3.086 161 L HA 0.239 4.574 4.340 -0.008 0.000 0.274 161 L C 0.881 177.658 176.870 -0.155 0.000 1.184 161 L CA -0.208 54.584 54.840 -0.080 0.000 1.002 161 L CB 0.433 42.502 42.059 0.016 0.000 1.383 161 L HN 0.665 nan 8.230 nan 0.000 0.582 162 S N -0.651 114.862 115.700 -0.313 0.000 2.569 162 S HA 0.063 4.528 4.470 -0.008 0.000 0.274 162 S C 0.637 174.994 174.600 -0.405 0.000 1.353 162 S CA 0.123 57.960 58.200 -0.606 0.000 1.023 162 S CB 0.456 62.832 63.200 -1.373 0.000 0.876 162 S HN 0.310 nan 8.310 nan 0.000 0.540 163 T N 1.457 115.781 114.554 -0.383 0.000 3.501 163 T HA -0.169 4.176 4.350 -0.008 0.000 0.411 163 T C -0.349 174.275 174.700 -0.127 0.000 0.766 163 T CA 1.259 63.247 62.100 -0.186 0.000 2.129 163 T CB -2.329 66.469 68.868 -0.118 0.000 1.711 163 T HN 0.912 nan 8.240 nan 0.000 0.712 164 N N -0.322 118.298 118.700 -0.133 0.000 3.387 164 N HA 0.481 5.216 4.740 -0.008 0.000 0.322 164 N C -0.273 175.173 175.510 -0.107 0.000 1.588 164 N CA -0.998 51.996 53.050 -0.093 0.000 0.778 164 N CB 0.874 39.318 38.487 -0.070 0.000 1.883 164 N HN 0.079 nan 8.380 nan 0.000 0.628 165 Q N 0.922 120.671 119.800 -0.084 0.000 2.241 165 Q HA 0.342 4.677 4.340 -0.008 0.000 0.296 165 Q C -0.890 175.047 176.000 -0.104 0.000 0.889 165 Q CA -0.098 55.652 55.803 -0.089 0.000 1.089 165 Q CB 0.109 28.818 28.738 -0.048 0.000 1.195 165 Q HN 0.431 nan 8.270 nan 0.000 0.451 166 L N 0.819 121.943 121.223 -0.166 0.000 2.380 166 L HA 0.114 4.449 4.340 -0.008 0.000 0.273 166 L C 1.397 178.146 176.870 -0.202 0.000 1.138 166 L CA 0.276 55.035 54.840 -0.134 0.000 0.832 166 L CB 0.587 42.605 42.059 -0.069 0.000 1.124 166 L HN 0.138 nan 8.230 nan 0.000 0.454 167 Q N 1.284 121.087 119.800 0.005 0.000 2.317 167 Q HA 0.145 4.480 4.340 -0.008 0.000 0.220 167 Q C -0.046 176.148 176.000 0.324 0.000 0.873 167 Q CA 0.095 55.958 55.803 0.100 0.000 0.936 167 Q CB 1.080 29.859 28.738 0.068 0.000 1.105 167 Q HN 0.870 nan 8.270 nan 0.000 0.520 168 S N -1.013 114.893 115.700 0.344 0.000 2.655 168 S HA 0.541 5.006 4.470 -0.008 0.000 0.266 168 S C -0.971 173.781 174.600 0.253 0.000 1.149 168 S CA -0.850 57.547 58.200 0.328 0.000 0.818 168 S CB 1.209 64.511 63.200 0.170 0.000 1.130 168 S HN 0.090 nan 8.310 nan 0.000 0.476 169 V N -1.892 118.103 119.914 0.136 0.000 2.769 169 V HA 0.879 4.994 4.120 -0.008 0.000 0.312 169 V C -3.110 172.956 176.094 -0.047 0.000 1.061 169 V CA -2.489 59.828 62.300 0.029 0.000 0.931 169 V CB 0.701 32.484 31.823 -0.066 0.000 1.010 169 V HN 0.813 nan 8.190 nan 0.000 0.433 170 P HA 0.127 nan 4.420 nan 0.000 0.270 170 P C -0.263 176.860 177.300 -0.293 0.000 1.223 170 P CA 0.016 63.025 63.100 -0.152 0.000 0.785 170 P CB 0.105 31.701 31.700 -0.172 0.000 0.923 171 H N 1.669 120.530 119.070 -0.349 0.000 3.034 171 H HA 0.036 4.587 4.556 -0.008 0.000 0.324 171 H C 1.417 176.238 175.328 -0.846 0.000 1.015 171 H CA 1.895 57.586 56.048 -0.596 0.000 1.429 171 H CB -0.222 29.347 29.762 -0.322 0.000 1.429 171 H HN 0.810 nan 8.280 nan 0.000 0.585 172 G N 3.314 110.781 108.800 -2.222 0.000 2.168 172 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.257 172 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.257 172 G C 1.374 175.880 174.900 -0.655 0.000 0.997 172 G CA 0.723 45.060 45.100 -1.272 0.000 0.708 172 G HN 0.933 nan 8.290 nan 0.000 0.520 173 A N -0.395 121.962 122.820 -0.771 0.000 1.940 173 A HA 0.053 4.368 4.320 -0.008 0.000 0.221 173 A C 1.762 179.134 177.584 -0.354 0.000 1.190 173 A CA 2.344 54.028 52.037 -0.588 0.000 0.647 173 A CB -0.468 18.019 19.000 -0.855 0.000 0.821 173 A HN 0.940 nan 8.150 nan 0.000 0.457 174 F N -0.129 119.847 119.950 0.044 0.000 2.693 174 F HA 0.169 4.692 4.527 -0.007 0.000 0.303 174 F C 1.299 177.197 175.800 0.163 0.000 1.097 174 F CA -0.641 57.370 58.000 0.018 0.000 1.330 174 F CB -0.412 38.357 39.000 -0.384 0.000 1.067 174 F HN 0.093 nan 8.300 nan 0.000 0.565 175 D N 0.771 121.320 120.400 0.249 0.000 2.133 175 D HA -0.166 4.469 4.640 -0.008 0.000 0.192 175 D C 2.039 178.457 176.300 0.197 0.000 1.001 175 D CA 1.279 55.411 54.000 0.220 0.000 0.844 175 D CB -0.024 40.835 40.800 0.098 0.000 0.944 175 D HN 0.112 nan 8.370 nan 0.000 0.447 176 R N 0.001 120.602 120.500 0.168 0.000 2.310 176 R HA 0.160 4.495 4.340 -0.008 0.000 0.202 176 R C 0.634 177.016 176.300 0.137 0.000 0.933 176 R CA -0.057 56.123 56.100 0.134 0.000 1.054 176 R CB -0.145 30.222 30.300 0.110 0.000 0.985 176 R HN 0.280 nan 8.270 nan 0.000 0.489 177 L N 0.948 122.279 121.223 0.179 0.000 2.583 177 L HA 0.209 4.544 4.340 -0.008 0.000 0.239 177 L C 1.504 178.447 176.870 0.122 0.000 1.347 177 L CA -0.341 54.583 54.840 0.140 0.000 1.246 177 L CB 0.251 42.397 42.059 0.145 0.000 1.496 177 L HN 0.109 nan 8.230 nan 0.000 0.413 178 G N 0.280 109.135 108.800 0.092 0.000 2.509 178 G HA2 -0.148 3.807 3.960 -0.008 0.000 0.218 178 G HA3 -0.148 3.807 3.960 -0.008 0.000 0.218 178 G C 1.408 176.332 174.900 0.040 0.000 1.124 178 G CA 0.176 45.318 45.100 0.069 0.000 0.776 178 G HN 0.435 nan 8.290 nan 0.000 0.547 179 K N -0.568 119.849 120.400 0.027 0.000 2.372 179 K HA 0.251 4.566 4.320 -0.008 0.000 0.200 179 K C -0.035 176.559 176.600 -0.010 0.000 1.022 179 K CA -0.634 55.655 56.287 0.003 0.000 1.125 179 K CB 0.463 32.960 32.500 -0.006 0.000 0.855 179 K HN 0.152 nan 8.250 nan 0.000 0.524 180 L N 1.768 122.993 121.223 0.004 0.000 2.540 180 L HA -0.095 4.240 4.340 -0.008 0.000 0.276 180 L C 1.020 177.876 176.870 -0.024 0.000 1.212 180 L CA 1.066 55.897 54.840 -0.016 0.000 0.893 180 L CB 0.636 42.709 42.059 0.023 0.000 1.138 180 L HN 0.142 nan 8.230 nan 0.000 0.491 181 Q N 1.223 120.996 119.800 -0.045 0.000 2.431 181 Q HA 0.242 4.577 4.340 -0.008 0.000 0.244 181 Q C -0.452 175.517 176.000 -0.052 0.000 0.880 181 Q CA 0.391 56.165 55.803 -0.049 0.000 0.954 181 Q CB 0.825 29.535 28.738 -0.048 0.000 1.105 181 Q HN 0.726 nan 8.270 nan 0.000 0.558 182 T N 0.516 115.033 114.554 -0.061 0.000 2.991 182 T HA 0.561 4.906 4.350 -0.008 0.000 0.303 182 T C -1.435 173.211 174.700 -0.090 0.000 1.015 182 T CA -0.394 61.670 62.100 -0.060 0.000 1.007 182 T CB 1.824 70.657 68.868 -0.057 0.000 1.034 182 T HN 0.077 nan 8.240 nan 0.000 0.446 183 I N 3.048 123.576 120.570 -0.070 0.000 2.582 183 I HA 0.612 4.777 4.170 -0.008 0.000 0.292 183 I C -0.460 175.625 176.117 -0.053 0.000 1.066 183 I CA -0.557 60.665 61.300 -0.131 0.000 1.053 183 I CB 2.023 39.868 38.000 -0.257 0.000 1.241 183 I HN 0.748 nan 8.210 nan 0.000 0.421 184 T N 5.125 119.638 114.554 -0.067 0.000 2.794 184 T HA 0.566 4.911 4.350 -0.008 0.000 0.280 184 T C 0.117 174.787 174.700 -0.050 0.000 0.987 184 T CA -0.555 61.543 62.100 -0.003 0.000 0.993 184 T CB 1.566 70.413 68.868 -0.036 0.000 0.939 184 T HN 0.596 nan 8.240 nan 0.000 0.449 185 L N 1.625 122.879 121.223 0.052 0.000 3.174 185 L HA 0.357 4.692 4.340 -0.008 0.000 0.283 185 L C 0.366 177.335 176.870 0.166 0.000 1.187 185 L CA -0.716 54.207 54.840 0.139 0.000 1.018 185 L CB 0.210 42.419 42.059 0.251 0.000 1.433 185 L HN 0.743 nan 8.230 nan 0.000 0.593 186 F N 0.264 120.289 119.950 0.124 0.000 2.485 186 F HA 0.523 5.052 4.527 0.004 0.000 0.327 186 F C 1.360 177.179 175.800 0.031 0.000 1.203 186 F CA -0.059 57.996 58.000 0.091 0.000 1.295 186 F CB -0.156 38.882 39.000 0.063 0.000 1.191 186 F HN 0.056 nan 8.300 nan 0.000 0.588 187 G N 1.211 110.127 108.800 0.195 0.000 2.160 187 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.251 187 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.251 187 G C -0.365 174.466 174.900 -0.115 0.000 1.008 187 G CA 0.407 45.537 45.100 0.050 0.000 0.724 187 G HN 0.984 nan 8.290 nan 0.000 0.514 188 N N -0.894 117.679 118.700 -0.212 0.000 2.867 188 N HA 0.665 5.400 4.740 -0.008 0.000 0.326 188 N C 0.148 175.448 175.510 -0.349 0.000 1.355 188 N CA -0.590 52.217 53.050 -0.405 0.000 0.830 188 N CB 0.414 38.406 38.487 -0.824 0.000 1.152 188 N HN 0.124 nan 8.380 nan 0.000 0.569 189 Q N 0.141 119.684 119.800 -0.428 0.000 3.048 189 Q HA 0.360 4.695 4.340 -0.008 0.000 0.337 189 Q C -1.480 174.436 176.000 -0.140 0.000 0.845 189 Q CA -0.222 55.464 55.803 -0.196 0.000 0.942 189 Q CB 0.143 28.824 28.738 -0.095 0.000 1.454 189 Q HN 0.353 nan 8.270 nan 0.000 0.392 190 F N 1.394 121.374 119.950 0.050 0.000 2.571 190 F HA 0.057 4.578 4.527 -0.010 0.000 0.384 190 F C 0.984 176.814 175.800 0.050 0.000 1.058 190 F CA -0.314 57.718 58.000 0.053 0.000 1.200 190 F CB 0.397 39.435 39.000 0.064 0.000 1.077 190 F HN 0.200 nan 8.300 nan 0.000 0.558 191 D N 3.541 124.080 120.400 0.233 0.000 2.422 191 D HA 0.106 4.741 4.640 -0.008 0.000 0.227 191 D C 0.280 176.665 176.300 0.141 0.000 1.190 191 D CA -0.215 53.873 54.000 0.146 0.000 0.905 191 D CB 0.458 41.322 40.800 0.106 0.000 1.034 191 D HN 0.558 nan 8.370 nan 0.000 0.507 192 c N 2.228 120.905 118.600 0.128 0.000 2.576 192 c HA -0.010 4.555 4.570 -0.008 0.000 0.267 192 c C 2.398 176.540 174.090 0.086 0.000 1.364 192 c CA 0.566 56.958 56.329 0.105 0.000 1.723 192 c CB -1.630 40.939 42.510 0.098 0.000 1.778 192 c HN 0.710 nan 8.230 nan 0.000 0.572 193 S N 0.259 116.010 115.700 0.084 0.000 2.489 193 S HA 0.049 4.514 4.470 -0.008 0.000 0.228 193 S C 0.703 175.350 174.600 0.078 0.000 0.995 193 S CA 0.271 58.519 58.200 0.081 0.000 0.934 193 S CB -0.089 63.156 63.200 0.076 0.000 0.771 193 S HN 0.647 nan 8.310 nan 0.000 0.522 194 R N 0.084 120.632 120.500 0.080 0.000 2.441 194 R HA 0.372 4.707 4.340 -0.008 0.000 0.284 194 R C 0.889 177.231 176.300 0.070 0.000 1.070 194 R CA -0.064 56.080 56.100 0.072 0.000 1.047 194 R CB 0.362 30.710 30.300 0.079 0.000 1.016 194 R HN 0.228 nan 8.270 nan 0.000 0.477 195 c N 1.981 120.616 118.600 0.059 0.000 2.411 195 c HA -0.089 4.476 4.570 -0.008 0.000 0.279 195 c C 1.864 176.003 174.090 0.082 0.000 1.288 195 c CA 0.642 57.007 56.329 0.059 0.000 1.764 195 c CB -0.736 41.797 42.510 0.037 0.000 1.974 195 c HN 0.865 nan 8.230 nan 0.000 0.498 196 E N 0.714 120.965 120.200 0.084 0.000 2.267 196 E HA -0.145 4.200 4.350 -0.008 0.000 0.197 196 E C 2.052 178.725 176.600 0.122 0.000 0.998 196 E CA 1.504 57.971 56.400 0.112 0.000 0.830 196 E CB -0.470 29.284 29.700 0.089 0.000 0.751 196 E HN 0.611 nan 8.360 nan 0.000 0.491 197 T N 0.717 115.325 114.554 0.090 0.000 2.759 197 T HA -0.145 4.200 4.350 -0.008 0.000 0.269 197 T C 1.774 176.508 174.700 0.056 0.000 1.042 197 T CA 0.957 63.090 62.100 0.054 0.000 1.140 197 T CB -0.230 68.672 68.868 0.057 0.000 0.864 197 T HN 0.135 nan 8.240 nan 0.000 0.455 198 L N -0.200 121.079 121.223 0.093 0.000 2.042 198 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 198 L C 2.388 179.333 176.870 0.125 0.000 1.076 198 L CA 1.686 56.585 54.840 0.098 0.000 0.749 198 L CB -0.718 41.407 42.059 0.110 0.000 0.893 198 L HN 0.278 nan 8.230 nan 0.000 0.432 199 Y N 0.720 121.063 120.300 0.072 0.000 2.128 199 Y HA -0.302 4.244 4.550 -0.007 0.000 0.284 199 Y C 2.365 178.298 175.900 0.056 0.000 1.154 199 Y CA 1.779 59.903 58.100 0.040 0.000 1.149 199 Y CB -0.320 38.101 38.460 -0.065 0.000 0.976 199 Y HN 0.048 nan 8.280 nan 0.000 0.505 200 L N 0.472 121.608 121.223 -0.144 0.000 2.017 200 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 200 L C 2.702 179.505 176.870 -0.112 0.000 1.073 200 L CA 2.384 57.090 54.840 -0.224 0.000 0.745 200 L CB -1.309 40.628 42.059 -0.203 0.000 0.894 200 L HN 0.467 nan 8.230 nan 0.000 0.432 201 S N -1.293 114.365 115.700 -0.070 0.000 2.368 201 S HA -0.293 4.172 4.470 -0.008 0.000 0.225 201 S C 2.019 176.605 174.600 -0.024 0.000 1.030 201 S CA 1.216 59.397 58.200 -0.032 0.000 0.999 201 S CB -0.795 62.398 63.200 -0.011 0.000 0.844 201 S HN 0.579 nan 8.310 nan 0.000 0.459 202 Q N 0.478 120.260 119.800 -0.030 0.000 2.124 202 Q HA -0.060 4.275 4.340 -0.008 0.000 0.202 202 Q C 1.690 177.654 176.000 -0.059 0.000 0.977 202 Q CA 1.785 57.569 55.803 -0.032 0.000 0.850 202 Q CB -0.886 27.854 28.738 0.003 0.000 0.901 202 Q HN 0.766 nan 8.270 nan 0.000 0.429 203 W N 0.304 121.421 121.300 -0.304 0.000 2.333 203 W HA -0.193 4.461 4.660 -0.010 0.000 0.316 203 W C 1.707 178.126 176.519 -0.166 0.000 1.215 203 W CA 2.089 59.264 57.345 -0.285 0.000 1.278 203 W CB -0.354 28.832 29.460 -0.456 0.000 1.154 203 W HN 0.195 nan 8.180 nan 0.000 0.486 204 I N 0.436 121.088 120.570 0.136 0.000 2.163 204 I HA -0.376 3.789 4.170 -0.008 0.000 0.243 204 I C 2.574 178.601 176.117 -0.149 0.000 1.085 204 I CA 1.768 63.074 61.300 0.011 0.000 1.347 204 I CB -0.698 37.350 38.000 0.080 0.000 1.044 204 I HN -0.012 nan 8.210 nan 0.000 0.408 205 R N 0.602 121.037 120.500 -0.109 0.000 2.091 205 R HA -0.201 4.134 4.340 -0.008 0.000 0.238 205 R C 2.041 178.230 176.300 -0.186 0.000 1.136 205 R CA 1.557 57.586 56.100 -0.119 0.000 0.959 205 R CB -0.372 29.884 30.300 -0.075 0.000 0.856 205 R HN 0.490 nan 8.270 nan 0.000 0.437 206 E N -0.200 119.845 120.200 -0.259 0.000 2.358 206 E HA -0.010 4.335 4.350 -0.008 0.000 0.195 206 E C 0.427 176.761 176.600 -0.442 0.000 1.010 206 E CA 0.445 56.660 56.400 -0.307 0.000 0.856 206 E CB 0.243 29.770 29.700 -0.288 0.000 0.795 206 E HN 0.313 nan 8.360 nan 0.000 0.504 207 N N 0.022 118.339 118.700 -0.639 0.000 2.517 207 N HA 0.015 4.750 4.740 -0.008 0.000 0.285 207 N C 0.736 175.934 175.510 -0.521 0.000 1.528 207 N CA 0.134 52.715 53.050 -0.781 0.000 0.892 207 N CB 1.201 38.647 38.487 -1.735 0.000 1.356 207 N HN 0.005 nan 8.380 nan 0.000 0.495 208 S N 1.004 116.509 115.700 -0.326 0.000 2.419 208 S HA -0.159 4.306 4.470 -0.008 0.000 0.233 208 S C 1.617 176.106 174.600 -0.185 0.000 1.016 208 S CA 0.844 58.919 58.200 -0.208 0.000 0.974 208 S CB -0.300 62.811 63.200 -0.148 0.000 0.786 208 S HN 0.433 nan 8.310 nan 0.000 0.492 209 N N 1.856 120.437 118.700 -0.198 0.000 2.512 209 N HA -0.079 4.656 4.740 -0.008 0.000 0.183 209 N C 1.180 176.596 175.510 -0.155 0.000 1.073 209 N CA 0.656 53.597 53.050 -0.182 0.000 0.911 209 N CB -0.294 38.099 38.487 -0.156 0.000 0.964 209 N HN 0.537 nan 8.380 nan 0.000 0.447 210 K N 0.309 120.615 120.400 -0.157 0.000 2.361 210 K HA 0.158 4.473 4.320 -0.008 0.000 0.196 210 K C 0.092 176.671 176.600 -0.035 0.000 1.039 210 K CA 0.101 56.332 56.287 -0.093 0.000 1.001 210 K CB 0.731 33.180 32.500 -0.085 0.000 0.795 210 K HN -0.002 nan 8.250 nan 0.000 0.495 211 V N 3.325 123.220 119.914 -0.033 0.000 2.389 211 V HA 0.130 4.245 4.120 -0.008 0.000 0.264 211 V C -0.052 176.054 176.094 0.019 0.000 1.049 211 V CA -0.098 62.220 62.300 0.031 0.000 0.932 211 V CB 0.445 32.304 31.823 0.061 0.000 1.011 211 V HN 0.141 nan 8.190 nan 0.000 0.475 212 K N 2.775 123.205 120.400 0.051 0.000 2.444 212 K HA 0.483 4.798 4.320 -0.008 0.000 0.252 212 K C -0.498 176.186 176.600 0.140 0.000 0.993 212 K CA -0.927 55.391 56.287 0.052 0.000 0.847 212 K CB 2.081 34.593 32.500 0.020 0.000 1.340 212 K HN 0.331 nan 8.250 nan 0.000 0.446 213 D N 0.304 120.757 120.400 0.089 0.000 2.339 213 D HA 0.158 4.793 4.640 -0.008 0.000 0.217 213 D C 0.372 176.773 176.300 0.168 0.000 1.050 213 D CA 0.378 54.412 54.000 0.056 0.000 0.856 213 D CB 0.819 41.518 40.800 -0.169 0.000 0.922 213 D HN 0.678 nan 8.370 nan 0.000 0.518 214 G N -0.817 108.072 108.800 0.149 0.000 2.619 214 G HA2 0.311 4.266 3.960 -0.008 0.000 0.305 214 G HA3 0.311 4.266 3.960 -0.008 0.000 0.305 214 G C 0.350 175.292 174.900 0.071 0.000 1.330 214 G CA -0.082 45.093 45.100 0.124 0.000 0.789 214 G HN -0.040 nan 8.290 nan 0.000 0.487 215 T N -2.325 112.257 114.554 0.046 0.000 3.023 215 T HA 0.432 4.777 4.350 -0.008 0.000 0.253 215 T C 1.258 175.962 174.700 0.007 0.000 1.038 215 T CA 0.955 63.061 62.100 0.010 0.000 0.962 215 T CB 0.411 69.272 68.868 -0.011 0.000 1.018 215 T HN 1.036 nan 8.240 nan 0.000 0.521 216 G N 1.302 110.115 108.800 0.022 0.000 2.651 216 G HA2 0.457 4.412 3.960 -0.008 0.000 0.260 216 G HA3 0.457 4.412 3.960 -0.008 0.000 0.260 216 G C -0.294 174.612 174.900 0.010 0.000 1.216 216 G CA -0.608 44.504 45.100 0.019 0.000 0.913 216 G HN 0.217 nan 8.290 nan 0.000 0.535 217 Q N 0.210 120.016 119.800 0.010 0.000 2.417 217 Q HA 0.091 4.426 4.340 -0.008 0.000 0.241 217 Q C 0.469 176.475 176.000 0.010 0.000 1.008 217 Q CA -0.161 55.645 55.803 0.006 0.000 0.901 217 Q CB 0.421 29.162 28.738 0.006 0.000 1.259 217 Q HN 0.672 nan 8.270 nan 0.000 0.489 218 N N -0.701 118.004 118.700 0.009 0.000 2.714 218 N HA -0.229 4.506 4.740 -0.008 0.000 0.250 218 N C -0.733 174.794 175.510 0.028 0.000 1.117 218 N CA 0.409 53.469 53.050 0.017 0.000 0.719 218 N CB -1.302 37.195 38.487 0.016 0.000 1.081 218 N HN 0.344 nan 8.380 nan 0.000 0.557 219 L N 1.357 122.595 121.223 0.025 0.000 2.275 219 L HA 0.329 4.664 4.340 -0.008 0.000 0.288 219 L C 0.579 177.478 176.870 0.048 0.000 1.046 219 L CA -0.714 54.149 54.840 0.037 0.000 0.805 219 L CB 0.718 42.791 42.059 0.024 0.000 1.193 219 L HN 0.152 nan 8.230 nan 0.000 0.426 220 H N 3.721 122.783 119.070 -0.013 0.000 2.897 220 H HA 0.133 4.684 4.556 -0.008 0.000 0.347 220 H C -0.101 175.217 175.328 -0.016 0.000 1.068 220 H CA 0.355 56.393 56.048 -0.017 0.000 1.426 220 H CB 0.623 30.375 29.762 -0.018 0.000 1.410 220 H HN 0.726 nan 8.280 nan 0.000 0.597 221 E N 2.323 122.195 120.200 -0.546 0.000 2.459 221 E HA -0.026 4.319 4.350 -0.008 0.000 0.264 221 E C -0.699 175.800 176.600 -0.169 0.000 1.055 221 E CA 0.206 56.410 56.400 -0.326 0.000 0.957 221 E CB 0.435 29.914 29.700 -0.369 0.000 0.952 221 E HN 0.494 nan 8.360 nan 0.000 0.448 222 S N 3.874 119.535 115.700 -0.065 0.000 2.204 222 S HA 0.189 4.654 4.470 -0.008 0.000 0.178 222 S C -1.902 172.703 174.600 0.008 0.000 1.493 222 S CA -0.908 57.288 58.200 -0.008 0.000 1.266 222 S CB 1.171 64.373 63.200 0.003 0.000 1.232 222 S HN 0.526 nan 8.310 nan 0.000 0.406 223 P HA -0.059 nan 4.420 nan 0.000 0.220 223 P C 0.307 177.623 177.300 0.027 0.000 1.148 223 P CA 1.062 64.163 63.100 0.002 0.000 0.803 223 P CB 0.169 31.848 31.700 -0.035 0.000 0.782 224 D N -0.633 119.783 120.400 0.027 0.000 2.339 224 D HA 0.063 4.698 4.640 -0.008 0.000 0.217 224 D C 1.913 178.243 176.300 0.049 0.000 1.050 224 D CA 0.424 54.446 54.000 0.036 0.000 0.856 224 D CB -0.355 40.462 40.800 0.028 0.000 0.922 224 D HN 0.229 nan 8.370 nan 0.000 0.518 225 G N 0.290 109.122 108.800 0.055 0.000 2.813 225 G HA2 0.054 4.009 3.960 -0.008 0.000 0.209 225 G HA3 0.054 4.009 3.960 -0.008 0.000 0.209 225 G C 0.697 175.673 174.900 0.126 0.000 1.150 225 G CA 0.052 45.186 45.100 0.057 0.000 0.785 225 G HN 0.087 nan 8.290 nan 0.000 0.535 226 V N 1.290 121.296 119.914 0.155 0.000 2.350 226 V HA 0.489 4.604 4.120 -0.008 0.000 0.276 226 V C -0.103 176.108 176.094 0.194 0.000 1.028 226 V CA -0.330 62.106 62.300 0.227 0.000 0.860 226 V CB 1.259 33.221 31.823 0.231 0.000 0.990 226 V HN 0.042 nan 8.190 nan 0.000 0.453 227 T N 3.577 118.265 114.554 0.224 0.000 2.893 227 T HA 0.369 4.714 4.350 -0.008 0.000 0.291 227 T C -0.021 174.812 174.700 0.221 0.000 1.028 227 T CA -0.344 61.860 62.100 0.173 0.000 0.995 227 T CB 1.399 70.341 68.868 0.124 0.000 1.051 227 T HN 0.716 nan 8.240 nan 0.000 0.470 228 c N 2.154 120.861 118.600 0.178 0.000 2.705 228 c HA 0.146 4.711 4.570 -0.008 0.000 0.382 228 c C 2.543 176.712 174.090 0.131 0.000 1.322 228 c CA -0.158 56.280 56.329 0.181 0.000 2.290 228 c CB 0.244 42.831 42.510 0.128 0.000 2.650 228 c HN 1.123 nan 8.230 nan 0.000 0.695 229 S N 0.890 116.658 115.700 0.114 0.000 2.440 229 S HA -0.204 4.261 4.470 -0.008 0.000 0.238 229 S C 0.913 175.548 174.600 0.059 0.000 1.010 229 S CA 1.792 60.032 58.200 0.068 0.000 0.972 229 S CB -0.526 62.705 63.200 0.051 0.000 0.774 229 S HN 0.930 nan 8.310 nan 0.000 0.501 230 D N -0.233 120.205 120.400 0.065 0.000 2.339 230 D HA 0.333 4.968 4.640 -0.008 0.000 0.217 230 D C 1.387 177.717 176.300 0.049 0.000 1.050 230 D CA 0.518 54.548 54.000 0.050 0.000 0.856 230 D CB -0.357 40.472 40.800 0.047 0.000 0.922 230 D HN 0.530 nan 8.370 nan 0.000 0.518 231 G N -0.042 108.793 108.800 0.058 0.000 2.232 231 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.226 231 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.226 231 G C 0.300 175.234 174.900 0.057 0.000 0.996 231 G CA -0.073 45.060 45.100 0.054 0.000 0.626 231 G HN 0.432 nan 8.290 nan 0.000 0.509 232 K N 0.765 121.200 120.400 0.059 0.000 2.355 232 K HA 0.448 4.763 4.320 -0.008 0.000 0.270 232 K C 0.775 177.415 176.600 0.066 0.000 1.003 232 K CA -0.266 56.054 56.287 0.055 0.000 0.957 232 K CB 1.189 33.721 32.500 0.054 0.000 0.939 232 K HN 0.049 nan 8.250 nan 0.000 0.482 233 V N 4.266 124.213 119.914 0.056 0.000 2.585 233 V HA -0.092 4.023 4.120 -0.008 0.000 0.296 233 V C 1.596 177.725 176.094 0.058 0.000 1.035 233 V CA 0.048 62.384 62.300 0.060 0.000 1.084 233 V CB 1.265 33.115 31.823 0.044 0.000 0.953 233 V HN 0.680 nan 8.190 nan 0.000 0.483 234 V N 6.045 126.000 119.914 0.068 0.000 2.287 234 V HA -0.255 3.860 4.120 -0.008 0.000 0.248 234 V C 2.451 178.556 176.094 0.018 0.000 1.053 234 V CA 2.567 64.892 62.300 0.041 0.000 1.027 234 V CB -0.916 30.911 31.823 0.006 0.000 0.646 234 V HN 1.057 nan 8.190 nan 0.000 0.447 235 R N 1.621 122.131 120.500 0.017 0.000 2.293 235 R HA -0.132 4.203 4.340 -0.008 0.000 0.219 235 R C 1.807 178.111 176.300 0.006 0.000 1.091 235 R CA 1.644 57.747 56.100 0.005 0.000 1.004 235 R CB -1.060 29.238 30.300 -0.002 0.000 0.865 235 R HN 0.630 nan 8.270 nan 0.000 0.469 236 T N -2.451 112.112 114.554 0.016 0.000 3.113 236 T HA 0.170 4.515 4.350 -0.008 0.000 0.256 236 T C 0.572 175.284 174.700 0.020 0.000 1.131 236 T CA -0.206 61.903 62.100 0.016 0.000 1.074 236 T CB 0.177 69.057 68.868 0.020 0.000 0.944 236 T HN 0.011 nan 8.240 nan 0.000 0.516 237 V N 3.677 123.605 119.914 0.023 0.000 2.385 237 V HA 0.463 4.578 4.120 -0.008 0.000 0.269 237 V C 0.826 176.936 176.094 0.027 0.000 1.043 237 V CA -0.479 61.839 62.300 0.029 0.000 0.906 237 V CB 0.436 32.281 31.823 0.036 0.000 0.995 237 V HN 0.709 nan 8.190 nan 0.000 0.467 238 T N 1.147 115.719 114.554 0.030 0.000 2.919 238 T HA 0.354 4.699 4.350 -0.008 0.000 0.282 238 T C 0.990 175.713 174.700 0.040 0.000 1.020 238 T CA -0.789 61.330 62.100 0.031 0.000 0.994 238 T CB 1.152 70.035 68.868 0.025 0.000 1.180 238 T HN 0.326 nan 8.240 nan 0.000 0.566 239 N N 0.572 119.296 118.700 0.041 0.000 2.149 239 N HA -0.082 4.653 4.740 -0.008 0.000 0.188 239 N C 1.585 177.121 175.510 0.043 0.000 1.019 239 N CA 1.310 54.387 53.050 0.044 0.000 0.857 239 N CB -0.514 37.999 38.487 0.042 0.000 0.997 239 N HN 0.680 nan 8.380 nan 0.000 0.426 240 E N -0.298 119.925 120.200 0.038 0.000 2.072 240 E HA -0.032 4.313 4.350 -0.008 0.000 0.191 240 E C 1.921 178.549 176.600 0.046 0.000 0.985 240 E CA 1.172 57.596 56.400 0.039 0.000 0.801 240 E CB -0.619 29.099 29.700 0.031 0.000 0.750 240 E HN 0.321 nan 8.360 nan 0.000 0.452 241 T N 0.872 115.452 114.554 0.043 0.000 2.699 241 T HA -0.136 4.209 4.350 -0.008 0.000 0.268 241 T C 1.312 176.050 174.700 0.063 0.000 1.036 241 T CA 1.009 63.137 62.100 0.047 0.000 1.147 241 T CB -0.120 68.774 68.868 0.043 0.000 0.862 241 T HN 0.106 nan 8.240 nan 0.000 0.446 242 L N 1.528 122.791 121.223 0.067 0.000 2.848 242 L HA 0.244 4.579 4.340 -0.008 0.000 0.240 242 L C 2.031 178.952 176.870 0.086 0.000 1.232 242 L CA -0.185 54.706 54.840 0.084 0.000 1.031 242 L CB -0.176 41.926 42.059 0.072 0.000 1.338 242 L HN 0.401 nan 8.230 nan 0.000 0.509 243 K N -0.330 120.121 120.400 0.086 0.000 2.063 243 K HA -0.274 4.041 4.320 -0.008 0.000 0.208 243 K C 2.022 178.678 176.600 0.094 0.000 1.048 243 K CA 1.688 58.020 56.287 0.075 0.000 0.928 243 K CB -0.536 32.005 32.500 0.069 0.000 0.713 243 K HN 0.208 nan 8.250 nan 0.000 0.442 244 Y N 1.957 122.267 120.300 0.016 0.000 2.145 244 Y HA -0.150 4.395 4.550 -0.008 0.000 0.286 244 Y C 2.174 178.084 175.900 0.015 0.000 1.145 244 Y CA 1.696 59.805 58.100 0.015 0.000 1.148 244 Y CB 0.104 38.573 38.460 0.015 0.000 0.981 244 Y HN 0.063 nan 8.280 nan 0.000 0.507 245 E N -0.510 119.759 120.200 0.115 0.000 2.152 245 E HA -0.021 4.324 4.350 -0.008 0.000 0.192 245 E C 0.487 177.065 176.600 -0.036 0.000 0.983 245 E CA 0.677 57.091 56.400 0.024 0.000 0.818 245 E CB -0.233 29.535 29.700 0.112 0.000 0.758 245 E HN 0.289 nan 8.360 nan 0.000 0.467 246 c N 0.000 118.594 118.600 -0.010 0.000 2.653 246 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 246 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 246 c CB 0.000 42.524 42.510 0.023 0.000 2.134 246 c HN 0.000 nan 8.230 nan 0.000 0.568