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 2j6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKIVLVLYDA GKHAADEEKL YGCTENKLGI ANWLKDQGHE LITTSDKEGG DATA SEQUENCE NSVLDQHIPD ADIIITTPFH PAYITKERID KAKKLKLVVV AGVGSDHIDL DATA SEQUENCE DYINQTGKKI SVLEVTGSNV VSVAEHVVMT MLVLVRNFVP AHEQIINHDW DATA SEQUENCE EVAAIAKDAY DIEGKTIATI GAGRIGYRVL ERLVPFNPKE LLYYDYQALP DATA SEQUENCE KDAEEKVGAR RVENIEELVA QADIVTVNAP LHAGTKGLIN KELLSKFKKG DATA SEQUENCE AWLVNTARGA ICVAEDVAAA LESGQLRGYG GDVWFPQPAP KDHPWRDMRN DATA SEQUENCE KYGAGNAMTP HYSGTTLDAQ TRYAQGTVNI LESFFTGKFD YRPQDIILLN DATA SEQUENCE GEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.691 177.584 0.179 0.000 1.274 1 A CA 0.000 52.193 52.037 0.259 0.000 0.836 1 A CB 0.000 19.170 19.000 0.284 0.000 0.831 2 K N 1.750 122.227 120.400 0.127 0.000 2.211 2 K HA 0.688 5.008 4.320 -0.001 0.000 0.275 2 K C -1.450 175.187 176.600 0.062 0.000 1.024 2 K CA -0.439 55.899 56.287 0.085 0.000 0.887 2 K CB 0.474 33.023 32.500 0.082 0.000 1.084 2 K HN 0.514 nan 8.250 nan 0.000 0.463 3 I N 4.255 124.850 120.570 0.041 0.000 2.406 3 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 3 I C -0.850 175.265 176.117 -0.005 0.000 0.999 3 I CA -0.797 60.516 61.300 0.022 0.000 1.124 3 I CB 2.080 40.110 38.000 0.050 0.000 1.289 3 I HN 0.239 nan 8.210 nan 0.000 0.441 4 V N 6.757 126.665 119.914 -0.009 0.000 2.347 4 V HA 0.406 4.526 4.120 -0.001 0.000 0.280 4 V C -0.518 175.574 176.094 -0.004 0.000 1.021 4 V CA -0.655 61.635 62.300 -0.017 0.000 0.847 4 V CB 1.492 33.320 31.823 0.008 0.000 0.990 4 V HN 0.447 nan 8.190 nan 0.000 0.444 5 L N 7.550 128.771 121.223 -0.002 0.000 2.280 5 L HA 0.660 4.999 4.340 -0.001 0.000 0.287 5 L C -0.456 176.422 176.870 0.014 0.000 1.023 5 L CA 0.048 54.893 54.840 0.008 0.000 0.819 5 L CB 1.602 43.672 42.059 0.017 0.000 1.212 5 L HN 0.420 nan 8.230 nan 0.000 0.420 6 V N 7.020 126.945 119.914 0.018 0.000 2.357 6 V HA 0.583 4.702 4.120 -0.001 0.000 0.284 6 V C 0.047 176.173 176.094 0.052 0.000 1.018 6 V CA -0.389 61.939 62.300 0.046 0.000 0.841 6 V CB 1.133 32.978 31.823 0.037 0.000 0.991 6 V HN 0.704 nan 8.190 nan 0.000 0.437 7 L N 3.917 125.179 121.223 0.064 0.000 2.403 7 L HA 0.625 4.964 4.340 -0.001 0.000 0.253 7 L C -0.899 175.908 176.870 -0.104 0.000 1.045 7 L CA -1.151 53.658 54.840 -0.051 0.000 0.845 7 L CB 2.208 44.170 42.059 -0.162 0.000 1.447 7 L HN 0.680 nan 8.230 nan 0.000 0.411 8 Y N -1.653 118.525 120.300 -0.205 0.000 2.300 8 Y HA 0.438 4.977 4.550 -0.018 0.000 0.328 8 Y C -0.390 175.385 175.900 -0.209 0.000 1.270 8 Y CA -1.468 56.332 58.100 -0.500 0.000 1.352 8 Y CB -0.085 38.092 38.460 -0.471 0.000 1.286 8 Y HN 0.313 nan 8.280 nan 0.000 0.536 9 D N 1.193 121.653 120.400 0.099 0.000 2.317 9 D HA 0.313 4.953 4.640 -0.001 0.000 0.252 9 D C 0.328 176.741 176.300 0.188 0.000 1.174 9 D CA 0.157 54.226 54.000 0.115 0.000 0.866 9 D CB 1.703 42.529 40.800 0.044 0.000 1.127 9 D HN 0.834 nan 8.370 nan 0.000 0.467 10 A N 2.466 125.418 122.820 0.219 0.000 2.238 10 A HA 0.395 4.714 4.320 -0.001 0.000 0.210 10 A C 1.415 179.085 177.584 0.143 0.000 1.179 10 A CA 0.737 52.901 52.037 0.212 0.000 0.827 10 A CB -0.363 18.793 19.000 0.260 0.000 0.856 10 A HN 0.761 nan 8.150 nan 0.000 0.488 11 G N 0.778 109.616 108.800 0.063 0.000 2.596 11 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.295 11 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.295 11 G C 0.848 175.703 174.900 -0.074 0.000 1.240 11 G CA 0.830 45.922 45.100 -0.015 0.000 0.985 11 G HN 0.568 nan 8.290 nan 0.000 0.555 12 K N 0.164 120.442 120.400 -0.203 0.000 2.211 12 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 12 K C 1.991 178.459 176.600 -0.220 0.000 1.047 12 K CA 1.791 57.938 56.287 -0.233 0.000 0.935 12 K CB -0.292 32.026 32.500 -0.303 0.000 0.728 12 K HN 0.631 nan 8.250 nan 0.000 0.452 13 H N 0.702 119.759 119.070 -0.022 0.000 2.421 13 H HA 0.025 4.582 4.556 0.002 0.000 0.298 13 H C 2.232 177.547 175.328 -0.021 0.000 1.087 13 H CA 1.396 57.428 56.048 -0.026 0.000 1.330 13 H CB -0.196 29.544 29.762 -0.035 0.000 1.388 13 H HN 0.351 nan 8.280 nan 0.000 0.526 14 A N 1.221 124.094 122.820 0.089 0.000 1.969 14 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 14 A C 2.681 180.266 177.584 0.001 0.000 1.169 14 A CA 1.413 53.473 52.037 0.039 0.000 0.635 14 A CB -0.590 18.435 19.000 0.041 0.000 0.810 14 A HN 0.424 nan 8.150 nan 0.000 0.445 15 A N -0.065 122.749 122.820 -0.010 0.000 1.968 15 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 15 A C 1.681 179.254 177.584 -0.019 0.000 1.169 15 A CA 1.669 53.694 52.037 -0.020 0.000 0.638 15 A CB -0.409 18.572 19.000 -0.031 0.000 0.812 15 A HN 0.428 nan 8.150 nan 0.000 0.446 16 D N -0.663 119.729 120.400 -0.013 0.000 2.178 16 D HA 0.004 4.643 4.640 -0.001 0.000 0.202 16 D C 0.453 176.746 176.300 -0.012 0.000 0.974 16 D CA 1.175 55.172 54.000 -0.005 0.000 0.841 16 D CB 0.112 40.924 40.800 0.020 0.000 0.953 16 D HN 0.460 nan 8.370 nan 0.000 0.478 17 E N 0.214 120.401 120.200 -0.022 0.000 2.373 17 E HA 0.069 4.418 4.350 -0.001 0.000 0.251 17 E C 0.471 177.007 176.600 -0.107 0.000 0.923 17 E CA -0.293 56.073 56.400 -0.055 0.000 0.798 17 E CB 0.833 30.503 29.700 -0.049 0.000 1.303 17 E HN 0.124 nan 8.360 nan 0.000 0.412 18 E N 3.443 123.572 120.200 -0.117 0.000 2.204 18 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 18 E C 0.619 176.978 176.600 -0.401 0.000 0.990 18 E CA 0.927 57.227 56.400 -0.166 0.000 0.821 18 E CB 0.049 29.696 29.700 -0.087 0.000 0.750 18 E HN 0.297 nan 8.360 nan 0.000 0.477 19 K N 0.404 120.554 120.400 -0.418 0.000 2.525 19 K HA 0.044 4.364 4.320 -0.001 0.000 0.192 19 K C 0.355 176.544 176.600 -0.685 0.000 1.029 19 K CA -0.070 55.794 56.287 -0.705 0.000 1.029 19 K CB 0.043 32.375 32.500 -0.280 0.000 0.814 19 K HN 0.106 nan 8.250 nan 0.000 0.503 20 L N 1.529 122.501 121.223 -0.418 0.000 2.391 20 L HA 0.065 4.404 4.340 -0.001 0.000 0.249 20 L C 0.246 177.001 176.870 -0.192 0.000 1.308 20 L CA 0.193 54.904 54.840 -0.216 0.000 1.209 20 L CB -0.513 41.499 42.059 -0.077 0.000 1.401 20 L HN 0.109 nan 8.230 nan 0.000 0.416 21 Y N 1.212 121.510 120.300 -0.004 0.000 2.352 21 Y HA -0.020 4.535 4.550 0.009 0.000 0.292 21 Y C 2.090 177.971 175.900 -0.030 0.000 1.136 21 Y CA 0.751 58.847 58.100 -0.006 0.000 1.227 21 Y CB 0.037 38.498 38.460 0.003 0.000 0.991 21 Y HN 0.614 nan 8.280 nan 0.000 0.545 22 G N -0.311 108.529 108.800 0.067 0.000 3.414 22 G HA2 0.225 4.184 3.960 -0.001 0.000 0.258 22 G HA3 0.225 4.184 3.960 -0.001 0.000 0.258 22 G C -0.164 174.536 174.900 -0.334 0.000 1.348 22 G CA 0.102 45.158 45.100 -0.074 0.000 1.319 22 G HN 0.369 nan 8.290 nan 0.000 0.555 23 C N -2.488 116.694 119.300 -0.197 0.000 3.044 23 C HA 0.751 5.211 4.460 -0.001 0.000 0.315 23 C C 1.906 176.850 174.990 -0.077 0.000 1.320 23 C CA 0.134 59.018 59.018 -0.223 0.000 1.582 23 C CB 1.383 29.125 27.740 0.005 0.000 2.039 23 C HN 0.300 nan 8.230 nan 0.000 0.466 24 T N -1.619 112.908 114.554 -0.044 0.000 2.881 24 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 24 T C 1.017 175.729 174.700 0.020 0.000 1.068 24 T CA 2.076 64.174 62.100 -0.003 0.000 1.131 24 T CB -0.458 68.417 68.868 0.011 0.000 0.871 24 T HN 0.824 nan 8.240 nan 0.000 0.479 25 E N 1.599 121.816 120.200 0.028 0.000 2.072 25 E HA 0.043 4.393 4.350 -0.001 0.000 0.190 25 E C 2.062 178.685 176.600 0.038 0.000 0.982 25 E CA 0.917 57.336 56.400 0.032 0.000 0.803 25 E CB -0.089 29.630 29.700 0.031 0.000 0.755 25 E HN 0.478 nan 8.360 nan 0.000 0.453 26 N N 0.073 118.799 118.700 0.043 0.000 2.325 26 N HA 0.061 4.801 4.740 -0.001 0.000 0.182 26 N C -0.475 175.105 175.510 0.117 0.000 1.088 26 N CA 0.213 53.308 53.050 0.074 0.000 0.879 26 N CB 0.482 39.000 38.487 0.051 0.000 0.983 26 N HN 0.023 nan 8.380 nan 0.000 0.471 27 K N 0.780 121.230 120.400 0.083 0.000 3.071 27 K HA -0.178 4.142 4.320 -0.001 0.000 0.265 27 K C -0.205 176.458 176.600 0.106 0.000 1.060 27 K CA 0.237 56.572 56.287 0.081 0.000 0.767 27 K CB -1.828 30.720 32.500 0.079 0.000 1.241 27 K HN 0.190 nan 8.250 nan 0.000 0.486 28 L N -2.820 118.482 121.223 0.131 0.000 4.555 28 L HA -0.343 3.997 4.340 -0.001 0.000 0.431 28 L C 1.083 177.970 176.870 0.029 0.000 1.136 28 L CA 1.002 55.909 54.840 0.111 0.000 0.972 28 L CB -1.993 40.100 42.059 0.057 0.000 1.999 28 L HN 0.816 nan 8.230 nan 0.000 0.900 29 G N 0.285 109.174 108.800 0.148 0.000 2.155 29 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.257 29 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.257 29 G C 0.567 175.502 174.900 0.058 0.000 0.983 29 G CA 0.659 45.812 45.100 0.087 0.000 0.676 29 G HN 0.872 nan 8.290 nan 0.000 0.528 30 I N -3.102 117.535 120.570 0.113 0.000 3.956 30 I HA 0.673 4.842 4.170 -0.001 0.000 0.333 30 I C 2.179 178.462 176.117 0.276 0.000 1.302 30 I CA 0.775 62.213 61.300 0.230 0.000 1.122 30 I CB -0.089 38.082 38.000 0.286 0.000 1.013 30 I HN 0.115 nan 8.210 nan 0.000 0.405 31 A N 2.659 125.587 122.820 0.181 0.000 1.865 31 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 31 A C 2.014 179.685 177.584 0.146 0.000 1.191 31 A CA 2.283 54.406 52.037 0.144 0.000 0.623 31 A CB -0.818 18.243 19.000 0.102 0.000 0.826 31 A HN 0.529 nan 8.150 nan 0.000 0.444 32 N N -1.531 117.262 118.700 0.154 0.000 2.120 32 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 32 N C 1.369 176.987 175.510 0.179 0.000 1.024 32 N CA 1.461 54.592 53.050 0.135 0.000 0.852 32 N CB -0.616 37.944 38.487 0.121 0.000 1.003 32 N HN 0.766 nan 8.380 nan 0.000 0.424 33 W N 2.093 123.421 121.300 0.046 0.000 2.335 33 W HA -0.047 4.610 4.660 -0.006 0.000 0.311 33 W C 1.914 178.480 176.519 0.078 0.000 1.213 33 W CA 1.119 58.500 57.345 0.059 0.000 1.274 33 W CB -0.599 28.905 29.460 0.074 0.000 1.148 33 W HN -0.017 nan 8.180 nan 0.000 0.498 34 L N 0.403 121.657 121.223 0.053 0.000 2.017 34 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 34 L C 2.652 179.450 176.870 -0.121 0.000 1.073 34 L CA 1.733 56.515 54.840 -0.096 0.000 0.745 34 L CB -0.997 41.113 42.059 0.085 0.000 0.894 34 L HN -0.083 nan 8.230 nan 0.000 0.432 35 K N 0.022 120.397 120.400 -0.042 0.000 2.009 35 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 35 K C 1.722 178.249 176.600 -0.122 0.000 1.049 35 K CA 1.802 58.052 56.287 -0.062 0.000 0.929 35 K CB -0.255 32.238 32.500 -0.011 0.000 0.714 35 K HN 0.287 nan 8.250 nan 0.000 0.440 36 D N 0.713 121.051 120.400 -0.102 0.000 2.221 36 D HA -0.146 4.494 4.640 -0.001 0.000 0.204 36 D C 1.579 177.750 176.300 -0.214 0.000 0.982 36 D CA 1.150 55.083 54.000 -0.113 0.000 0.857 36 D CB -0.013 40.765 40.800 -0.037 0.000 0.934 36 D HN 0.320 nan 8.370 nan 0.000 0.475 37 Q N -0.848 118.736 119.800 -0.359 0.000 2.403 37 Q HA 0.200 4.539 4.340 -0.001 0.000 0.203 37 Q C 1.044 176.616 176.000 -0.712 0.000 0.932 37 Q CA 0.457 55.937 55.803 -0.539 0.000 0.945 37 Q CB 0.726 29.031 28.738 -0.723 0.000 1.045 37 Q HN 0.307 nan 8.270 nan 0.000 0.511 38 G N 0.846 109.341 108.800 -0.508 0.000 2.157 38 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.248 38 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.248 38 G C -0.091 174.541 174.900 -0.446 0.000 0.979 38 G CA -0.215 44.626 45.100 -0.432 0.000 0.650 38 G HN 0.363 nan 8.290 nan 0.000 0.529 39 H N 0.373 119.296 119.070 -0.244 0.000 2.505 39 H HA 0.530 5.085 4.556 -0.002 0.000 0.355 39 H C 0.179 175.445 175.328 -0.102 0.000 1.179 39 H CA 0.017 55.948 56.048 -0.195 0.000 1.343 39 H CB 1.322 30.918 29.762 -0.276 0.000 1.501 39 H HN 0.455 nan 8.280 nan 0.000 0.569 40 E N 1.976 122.229 120.200 0.087 0.000 2.113 40 E HA 0.265 4.614 4.350 -0.001 0.000 0.273 40 E C -1.257 175.365 176.600 0.036 0.000 0.924 40 E CA -0.872 55.552 56.400 0.040 0.000 0.764 40 E CB 0.747 30.467 29.700 0.032 0.000 1.104 40 E HN 0.215 nan 8.360 nan 0.000 0.406 41 L N 6.613 127.848 121.223 0.020 0.000 2.280 41 L HA 0.386 4.726 4.340 -0.001 0.000 0.287 41 L C -1.327 175.520 176.870 -0.039 0.000 1.023 41 L CA -0.577 54.269 54.840 0.010 0.000 0.819 41 L CB 1.087 43.172 42.059 0.042 0.000 1.212 41 L HN 0.536 nan 8.230 nan 0.000 0.420 42 I N 4.694 125.208 120.570 -0.094 0.000 2.307 42 I HA 0.316 4.486 4.170 -0.001 0.000 0.289 42 I C 0.032 176.100 176.117 -0.081 0.000 1.021 42 I CA -0.091 61.109 61.300 -0.166 0.000 1.224 42 I CB 1.001 38.745 38.000 -0.427 0.000 1.376 42 I HN 0.572 nan 8.210 nan 0.000 0.470 43 T N 4.715 119.244 114.554 -0.040 0.000 2.794 43 T HA 0.574 4.923 4.350 -0.001 0.000 0.280 43 T C 0.151 174.856 174.700 0.007 0.000 0.987 43 T CA -0.460 61.636 62.100 -0.006 0.000 0.993 43 T CB 1.958 70.832 68.868 0.011 0.000 0.939 43 T HN 0.669 nan 8.240 nan 0.000 0.449 44 T N 0.143 114.713 114.554 0.026 0.000 2.885 44 T HA 0.434 4.783 4.350 -0.001 0.000 0.322 44 T C 0.641 175.390 174.700 0.083 0.000 1.387 44 T CA -0.374 61.758 62.100 0.052 0.000 1.041 44 T CB 1.281 70.189 68.868 0.066 0.000 1.287 44 T HN 0.501 nan 8.240 nan 0.000 0.491 45 S N 1.420 117.180 115.700 0.101 0.000 2.524 45 S HA 0.209 4.679 4.470 -0.001 0.000 0.215 45 S C 0.323 175.078 174.600 0.259 0.000 0.986 45 S CA -0.056 58.253 58.200 0.183 0.000 0.911 45 S CB 0.034 63.269 63.200 0.058 0.000 0.805 45 S HN 0.658 nan 8.310 nan 0.000 0.501 46 D N 3.095 123.586 120.400 0.152 0.000 2.416 46 D HA 0.188 4.827 4.640 -0.001 0.000 0.240 46 D C 0.826 177.188 176.300 0.104 0.000 1.250 46 D CA 0.024 54.099 54.000 0.125 0.000 0.967 46 D CB 0.472 41.329 40.800 0.095 0.000 1.059 46 D HN 0.626 nan 8.370 nan 0.000 0.512 47 K N 1.557 122.012 120.400 0.091 0.000 2.438 47 K HA 0.203 4.523 4.320 -0.001 0.000 0.206 47 K C -0.168 176.464 176.600 0.053 0.000 1.081 47 K CA -0.375 55.940 56.287 0.046 0.000 1.053 47 K CB 0.699 33.177 32.500 -0.037 0.000 0.908 47 K HN 0.022 nan 8.250 nan 0.000 0.556 48 E N 1.374 121.611 120.200 0.061 0.000 2.199 48 E HA 0.452 4.802 4.350 -0.001 0.000 0.269 48 E C -0.113 176.516 176.600 0.049 0.000 0.899 48 E CA -0.243 56.195 56.400 0.063 0.000 0.772 48 E CB 1.774 31.511 29.700 0.062 0.000 1.155 48 E HN 0.407 nan 8.360 nan 0.000 0.408 49 G N 0.883 109.706 108.800 0.039 0.000 2.719 49 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.686 49 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.686 49 G C 0.730 175.645 174.900 0.026 0.000 1.201 49 G CA -0.356 44.760 45.100 0.027 0.000 0.768 49 G HN 0.592 nan 8.290 nan 0.000 0.629 50 G N 0.799 109.608 108.800 0.016 0.000 2.448 50 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.219 50 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.219 50 G C 1.514 176.421 174.900 0.012 0.000 1.127 50 G CA 1.434 46.542 45.100 0.013 0.000 0.766 50 G HN 1.376 nan 8.290 nan 0.000 0.552 51 N N 1.197 119.906 118.700 0.014 0.000 2.521 51 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 51 N C 1.105 176.628 175.510 0.021 0.000 1.146 51 N CA 0.689 53.747 53.050 0.013 0.000 0.893 51 N CB -0.333 38.163 38.487 0.014 0.000 0.975 51 N HN 0.330 nan 8.380 nan 0.000 0.451 52 S N -0.379 115.340 115.700 0.032 0.000 2.579 52 S HA 0.130 4.600 4.470 -0.001 0.000 0.275 52 S C 1.555 176.192 174.600 0.061 0.000 1.345 52 S CA -0.691 57.539 58.200 0.049 0.000 1.031 52 S CB 1.340 64.575 63.200 0.057 0.000 0.892 52 S HN -0.070 nan 8.310 nan 0.000 0.529 53 V N 2.280 122.248 119.914 0.089 0.000 2.490 53 V HA -0.144 3.976 4.120 -0.001 0.000 0.250 53 V C 2.317 178.526 176.094 0.192 0.000 1.061 53 V CA 1.901 64.290 62.300 0.148 0.000 1.064 53 V CB -1.185 30.733 31.823 0.158 0.000 0.670 53 V HN 0.860 nan 8.190 nan 0.000 0.461 54 L N 0.574 121.874 121.223 0.128 0.000 1.989 54 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 54 L C 2.111 179.043 176.870 0.104 0.000 1.071 54 L CA 2.184 57.093 54.840 0.116 0.000 0.749 54 L CB -1.049 41.057 42.059 0.078 0.000 0.890 54 L HN 0.314 nan 8.230 nan 0.000 0.431 55 D N -0.963 119.477 120.400 0.068 0.000 2.219 55 D HA -0.178 4.462 4.640 -0.001 0.000 0.205 55 D C 2.151 178.456 176.300 0.007 0.000 0.970 55 D CA 1.020 55.044 54.000 0.039 0.000 0.851 55 D CB 0.004 40.821 40.800 0.028 0.000 0.943 55 D HN 0.581 nan 8.370 nan 0.000 0.488 56 Q N -0.373 119.413 119.800 -0.023 0.000 2.170 56 Q HA -0.137 4.202 4.340 -0.001 0.000 0.203 56 Q C 1.581 177.425 176.000 -0.260 0.000 0.976 56 Q CA 0.976 56.683 55.803 -0.160 0.000 0.858 56 Q CB 0.092 28.686 28.738 -0.241 0.000 0.907 56 Q HN 0.497 nan 8.270 nan 0.000 0.433 57 H N -1.060 118.026 119.070 0.027 0.000 2.654 57 H HA 0.152 4.708 4.556 0.001 0.000 0.264 57 H C 1.904 177.249 175.328 0.027 0.000 0.954 57 H CA 0.066 56.131 56.048 0.028 0.000 1.199 57 H CB 0.498 30.278 29.762 0.030 0.000 1.446 57 H HN 0.202 nan 8.280 nan 0.000 0.516 58 I N 1.578 122.217 120.570 0.115 0.000 2.145 58 I HA -0.224 3.946 4.170 -0.001 0.000 0.244 58 I C -0.608 175.546 176.117 0.062 0.000 1.075 58 I CA 1.446 62.793 61.300 0.078 0.000 1.332 58 I CB -0.904 37.130 38.000 0.056 0.000 1.033 58 I HN 0.159 nan 8.210 nan 0.000 0.410 59 P HA -0.160 nan 4.420 nan 0.000 0.219 59 P C 0.296 177.625 177.300 0.049 0.000 1.146 59 P CA 1.577 64.700 63.100 0.038 0.000 0.808 59 P CB -0.144 31.568 31.700 0.020 0.000 0.779 60 D N -2.558 117.881 120.400 0.065 0.000 2.599 60 D HA 0.203 4.843 4.640 -0.001 0.000 0.249 60 D C -0.077 176.276 176.300 0.088 0.000 1.313 60 D CA -0.625 53.419 54.000 0.073 0.000 0.815 60 D CB -0.540 40.302 40.800 0.070 0.000 1.077 60 D HN -0.077 nan 8.370 nan 0.000 0.492 61 A N 0.560 123.431 122.820 0.084 0.000 2.409 61 A HA 0.248 4.568 4.320 -0.001 0.000 0.267 61 A C 0.866 178.484 177.584 0.057 0.000 1.127 61 A CA -0.333 51.747 52.037 0.072 0.000 0.795 61 A CB 0.515 19.552 19.000 0.062 0.000 1.061 61 A HN 0.081 nan 8.150 nan 0.000 0.502 62 D N 1.542 121.980 120.400 0.064 0.000 2.213 62 D HA 0.078 4.718 4.640 -0.001 0.000 0.205 62 D C 0.179 176.460 176.300 -0.031 0.000 0.961 62 D CA 1.456 55.497 54.000 0.069 0.000 0.853 62 D CB 0.254 41.144 40.800 0.150 0.000 0.967 62 D HN 0.572 nan 8.370 nan 0.000 0.496 63 I N 0.769 121.301 120.570 -0.064 0.000 2.619 63 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 63 I C -0.843 175.226 176.117 -0.080 0.000 1.100 63 I CA -0.632 60.575 61.300 -0.155 0.000 1.043 63 I CB 3.014 40.872 38.000 -0.236 0.000 1.239 63 I HN -0.310 nan 8.210 nan 0.000 0.420 64 I N 6.276 126.796 120.570 -0.083 0.000 2.436 64 I HA 0.481 4.651 4.170 -0.001 0.000 0.289 64 I C -0.730 175.357 176.117 -0.050 0.000 1.010 64 I CA -0.502 60.773 61.300 -0.042 0.000 1.098 64 I CB 2.021 40.010 38.000 -0.018 0.000 1.266 64 I HN 0.327 nan 8.210 nan 0.000 0.434 65 I N 5.363 125.916 120.570 -0.028 0.000 2.404 65 I HA 0.457 4.626 4.170 -0.001 0.000 0.293 65 I C 0.231 176.346 176.117 -0.003 0.000 0.992 65 I CA -0.252 61.035 61.300 -0.022 0.000 1.149 65 I CB 2.003 39.995 38.000 -0.014 0.000 1.315 65 I HN 0.601 nan 8.210 nan 0.000 0.446 66 T N 0.667 115.226 114.554 0.009 0.000 2.907 66 T HA 0.670 5.020 4.350 -0.001 0.000 0.290 66 T C -0.499 174.186 174.700 -0.025 0.000 1.066 66 T CA -0.795 61.314 62.100 0.014 0.000 1.012 66 T CB 2.169 71.120 68.868 0.138 0.000 1.184 66 T HN 0.547 nan 8.240 nan 0.000 0.522 67 T N 0.364 114.856 114.554 -0.103 0.000 2.912 67 T HA 0.555 4.905 4.350 -0.001 0.000 0.299 67 T C -2.306 172.249 174.700 -0.242 0.000 1.052 67 T CA -1.865 60.174 62.100 -0.102 0.000 0.996 67 T CB 1.551 70.415 68.868 -0.005 0.000 1.070 67 T HN 0.350 nan 8.240 nan 0.000 0.465 68 P HA 0.086 nan 4.420 nan 0.000 0.225 68 P C 0.713 177.791 177.300 -0.371 0.000 1.148 68 P CA 0.811 63.683 63.100 -0.381 0.000 0.779 68 P CB -0.076 31.399 31.700 -0.375 0.000 0.780 69 F N -2.885 117.065 119.950 0.001 0.000 2.797 69 F HA 0.119 4.648 4.527 0.003 0.000 0.302 69 F C 0.954 176.903 175.800 0.249 0.000 1.130 69 F CA 0.575 58.648 58.000 0.121 0.000 1.387 69 F CB -0.295 38.786 39.000 0.134 0.000 1.107 69 F HN 0.006 nan 8.300 nan 0.000 0.577 70 H N -0.572 118.547 119.070 0.080 0.000 3.212 70 H HA 0.194 4.755 4.556 0.008 0.000 0.214 70 H C -2.957 172.271 175.328 -0.166 0.000 1.287 70 H CA -1.853 54.218 56.048 0.038 0.000 1.391 70 H CB 0.451 30.305 29.762 0.153 0.000 2.270 70 H HN -0.240 nan 8.280 nan 0.000 0.582 71 P HA 0.255 nan 4.420 nan 0.000 0.276 71 P C -0.149 176.687 177.300 -0.773 0.000 1.253 71 P CA -0.184 62.467 63.100 -0.748 0.000 0.766 71 P CB 1.125 32.270 31.700 -0.925 0.000 0.845 72 A N 4.713 127.265 122.820 -0.446 0.000 2.409 72 A HA 0.210 4.530 4.320 -0.001 0.000 0.267 72 A C -0.437 177.022 177.584 -0.208 0.000 1.127 72 A CA -0.318 51.551 52.037 -0.280 0.000 0.795 72 A CB -0.563 18.389 19.000 -0.080 0.000 1.061 72 A HN 0.485 nan 8.150 nan 0.000 0.502 73 Y N 3.415 123.747 120.300 0.053 0.000 2.585 73 Y HA 0.162 4.713 4.550 0.002 0.000 0.354 73 Y C 0.473 176.398 175.900 0.042 0.000 1.024 73 Y CA -0.432 57.710 58.100 0.070 0.000 1.321 73 Y CB 0.388 38.866 38.460 0.029 0.000 1.151 73 Y HN 0.418 nan 8.280 nan 0.000 0.525 74 I N 4.807 125.465 120.570 0.147 0.000 2.227 74 I HA 0.039 4.208 4.170 -0.001 0.000 0.297 74 I C 0.762 176.916 176.117 0.062 0.000 1.173 74 I CA -0.294 61.050 61.300 0.073 0.000 1.356 74 I CB -1.093 36.918 38.000 0.018 0.000 1.485 74 I HN 0.524 nan 8.210 nan 0.000 0.604 75 T N 0.849 115.438 114.554 0.057 0.000 2.816 75 T HA 0.196 4.546 4.350 -0.001 0.000 0.282 75 T C 1.327 175.980 174.700 -0.079 0.000 0.993 75 T CA -0.619 61.478 62.100 -0.005 0.000 0.994 75 T CB 1.886 70.745 68.868 -0.016 0.000 1.025 75 T HN 0.549 nan 8.240 nan 0.000 0.529 76 K N 0.439 120.698 120.400 -0.236 0.000 2.059 76 K HA -0.260 4.059 4.320 -0.001 0.000 0.212 76 K C 1.925 178.342 176.600 -0.305 0.000 1.050 76 K CA 2.176 58.118 56.287 -0.575 0.000 0.927 76 K CB -0.318 31.646 32.500 -0.894 0.000 0.714 76 K HN 0.681 nan 8.250 nan 0.000 0.447 77 E N 0.285 120.371 120.200 -0.190 0.000 2.085 77 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 77 E C 2.159 178.736 176.600 -0.038 0.000 0.994 77 E CA 1.471 57.813 56.400 -0.096 0.000 0.801 77 E CB -0.052 29.606 29.700 -0.069 0.000 0.743 77 E HN 0.302 nan 8.360 nan 0.000 0.453 78 R N -0.186 120.302 120.500 -0.020 0.000 2.090 78 R HA 0.037 4.377 4.340 -0.001 0.000 0.228 78 R C 2.374 178.693 176.300 0.032 0.000 1.110 78 R CA 0.953 57.062 56.100 0.015 0.000 0.973 78 R CB -0.272 30.047 30.300 0.031 0.000 0.869 78 R HN 0.183 nan 8.270 nan 0.000 0.440 79 I N 1.008 121.604 120.570 0.043 0.000 2.208 79 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 79 I C 1.500 177.684 176.117 0.112 0.000 1.097 79 I CA 1.306 62.664 61.300 0.098 0.000 1.363 79 I CB -0.259 37.855 38.000 0.189 0.000 1.051 79 I HN 0.113 nan 8.210 nan 0.000 0.413 80 D N 0.962 121.428 120.400 0.110 0.000 2.149 80 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 80 D C 2.103 178.439 176.300 0.060 0.000 0.990 80 D CA 1.266 55.327 54.000 0.101 0.000 0.839 80 D CB -0.154 40.691 40.800 0.075 0.000 0.948 80 D HN 0.336 nan 8.370 nan 0.000 0.460 81 K N 0.135 120.560 120.400 0.042 0.000 2.365 81 K HA 0.160 4.479 4.320 -0.001 0.000 0.197 81 K C 0.750 177.373 176.600 0.037 0.000 1.042 81 K CA 0.224 56.531 56.287 0.033 0.000 0.987 81 K CB 0.436 32.950 32.500 0.023 0.000 0.779 81 K HN -0.054 nan 8.250 nan 0.000 0.484 82 A N 2.074 124.921 122.820 0.045 0.000 3.004 82 A HA 0.085 4.405 4.320 -0.001 0.000 0.286 82 A C 0.707 178.318 177.584 0.044 0.000 1.632 82 A CA -0.163 51.900 52.037 0.044 0.000 1.339 82 A CB 0.014 19.040 19.000 0.043 0.000 1.136 82 A HN 0.007 nan 8.150 nan 0.000 0.577 83 K N 0.913 121.338 120.400 0.042 0.000 2.283 83 K HA -0.070 4.250 4.320 -0.001 0.000 0.202 83 K C 0.859 177.486 176.600 0.044 0.000 1.048 83 K CA 1.218 57.529 56.287 0.040 0.000 0.948 83 K CB 0.095 32.616 32.500 0.036 0.000 0.742 83 K HN 0.664 nan 8.250 nan 0.000 0.458 84 K N 0.362 120.792 120.400 0.051 0.000 2.358 84 K HA 0.102 4.422 4.320 -0.001 0.000 0.200 84 K C 0.186 176.825 176.600 0.066 0.000 1.030 84 K CA -0.383 55.942 56.287 0.063 0.000 1.097 84 K CB 0.272 32.816 32.500 0.072 0.000 0.862 84 K HN -0.092 nan 8.250 nan 0.000 0.534 85 L N 2.102 123.353 121.223 0.047 0.000 2.513 85 L HA -0.059 4.280 4.340 -0.001 0.000 0.272 85 L C 0.539 177.427 176.870 0.030 0.000 1.187 85 L CA 1.109 55.966 54.840 0.028 0.000 0.895 85 L CB 0.402 42.471 42.059 0.017 0.000 1.147 85 L HN 0.003 nan 8.230 nan 0.000 0.483 86 K N 4.185 124.597 120.400 0.021 0.000 2.474 86 K HA 0.327 4.646 4.320 -0.001 0.000 0.202 86 K C -0.975 175.605 176.600 -0.033 0.000 1.248 86 K CA -0.254 56.071 56.287 0.063 0.000 0.946 86 K CB 0.630 33.283 32.500 0.255 0.000 1.102 86 K HN 0.419 nan 8.250 nan 0.000 0.541 87 L N 0.842 121.960 121.223 -0.176 0.000 2.493 87 L HA 0.435 4.775 4.340 -0.001 0.000 0.265 87 L C -1.843 174.898 176.870 -0.215 0.000 0.954 87 L CA -0.771 53.911 54.840 -0.263 0.000 0.844 87 L CB 2.290 43.995 42.059 -0.590 0.000 1.302 87 L HN -0.263 nan 8.230 nan 0.000 0.405 88 V N 5.365 125.177 119.914 -0.170 0.000 2.448 88 V HA 0.672 4.792 4.120 -0.001 0.000 0.295 88 V C -0.461 175.547 176.094 -0.143 0.000 1.025 88 V CA -0.637 61.582 62.300 -0.134 0.000 0.859 88 V CB 1.871 33.631 31.823 -0.105 0.000 0.988 88 V HN 0.558 nan 8.190 nan 0.000 0.431 89 V N 5.156 125.000 119.914 -0.117 0.000 2.581 89 V HA 0.524 4.644 4.120 -0.001 0.000 0.303 89 V C -0.267 175.796 176.094 -0.052 0.000 1.041 89 V CA -0.711 61.529 62.300 -0.100 0.000 0.907 89 V CB 2.194 33.959 31.823 -0.097 0.000 0.994 89 V HN 0.589 nan 8.190 nan 0.000 0.442 90 V N 3.350 123.235 119.914 -0.049 0.000 2.347 90 V HA 0.509 4.629 4.120 -0.001 0.000 0.280 90 V C 0.659 176.710 176.094 -0.072 0.000 1.021 90 V CA -0.503 61.783 62.300 -0.023 0.000 0.847 90 V CB 1.432 33.256 31.823 0.001 0.000 0.990 90 V HN 0.993 nan 8.190 nan 0.000 0.444 91 A N 4.455 127.223 122.820 -0.086 0.000 3.037 91 A HA 0.721 5.041 4.320 -0.001 0.000 0.272 91 A C 0.948 178.296 177.584 -0.393 0.000 1.723 91 A CA 0.697 52.669 52.037 -0.109 0.000 1.413 91 A CB -0.842 18.138 19.000 -0.034 0.000 1.112 91 A HN 1.549 nan 8.150 nan 0.000 0.606 92 G N -1.014 107.489 108.800 -0.495 0.000 2.291 92 G HA2 0.343 4.302 3.960 -0.001 0.000 0.249 92 G HA3 0.343 4.302 3.960 -0.001 0.000 0.249 92 G C -1.380 173.352 174.900 -0.279 0.000 1.340 92 G CA -0.035 44.494 45.100 -0.951 0.000 1.017 92 G HN 0.965 nan 8.290 nan 0.000 0.470 93 V N 0.649 120.471 119.914 -0.153 0.000 2.686 93 V HA 0.866 4.986 4.120 -0.001 0.000 0.306 93 V C 0.500 176.597 176.094 0.005 0.000 1.065 93 V CA 0.656 62.949 62.300 -0.011 0.000 0.894 93 V CB 1.072 32.936 31.823 0.068 0.000 1.004 93 V HN 2.687 nan 8.190 nan 0.000 0.424 94 G N 3.127 111.944 108.800 0.028 0.000 2.957 94 G HA2 0.276 4.235 3.960 -0.001 0.000 0.636 94 G HA3 0.276 4.235 3.960 -0.001 0.000 0.636 94 G C -0.262 174.706 174.900 0.112 0.000 1.401 94 G CA -0.048 45.085 45.100 0.055 0.000 0.941 94 G HN 1.462 nan 8.290 nan 0.000 0.610 95 S N 0.073 115.810 115.700 0.063 0.000 3.009 95 S HA 0.268 4.737 4.470 -0.001 0.000 0.254 95 S C 0.695 175.232 174.600 -0.105 0.000 1.004 95 S CA 0.644 58.793 58.200 -0.084 0.000 1.119 95 S CB 0.789 63.932 63.200 -0.095 0.000 1.075 95 S HN 0.379 nan 8.310 nan 0.000 0.618 96 D N 2.938 123.385 120.400 0.079 0.000 2.218 96 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 96 D C 1.861 178.242 176.300 0.135 0.000 0.976 96 D CA 1.328 55.389 54.000 0.102 0.000 0.853 96 D CB -0.301 40.582 40.800 0.138 0.000 0.939 96 D HN 0.801 nan 8.370 nan 0.000 0.481 97 H N -0.614 118.509 119.070 0.088 0.000 2.563 97 H HA 0.097 4.654 4.556 0.001 0.000 0.272 97 H C 0.437 175.832 175.328 0.112 0.000 1.005 97 H CA 0.189 56.324 56.048 0.145 0.000 1.171 97 H CB -0.294 29.402 29.762 -0.110 0.000 1.351 97 H HN 0.141 nan 8.280 nan 0.000 0.602 98 I N 1.993 122.389 120.570 -0.289 0.000 2.404 98 I HA 0.035 4.204 4.170 -0.001 0.000 0.293 98 I C 0.035 176.120 176.117 -0.053 0.000 0.992 98 I CA -0.816 60.371 61.300 -0.189 0.000 1.149 98 I CB 1.946 39.766 38.000 -0.300 0.000 1.315 98 I HN -0.127 nan 8.210 nan 0.000 0.446 99 D N 6.943 127.349 120.400 0.009 0.000 2.545 99 D HA 0.122 4.761 4.640 -0.001 0.000 0.227 99 D C 1.132 177.473 176.300 0.069 0.000 1.150 99 D CA 0.208 54.241 54.000 0.055 0.000 1.046 99 D CB 0.421 41.262 40.800 0.068 0.000 1.098 99 D HN 0.469 nan 8.370 nan 0.000 0.502 100 L N 1.148 122.390 121.223 0.031 0.000 2.083 100 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 100 L C 2.084 178.976 176.870 0.038 0.000 1.083 100 L CA 0.803 55.646 54.840 0.005 0.000 0.752 100 L CB -0.209 41.873 42.059 0.039 0.000 0.899 100 L HN 0.258 nan 8.230 nan 0.000 0.433 101 D N -0.445 120.019 120.400 0.105 0.000 2.104 101 D HA -0.255 4.385 4.640 -0.001 0.000 0.194 101 D C 2.022 178.387 176.300 0.109 0.000 0.994 101 D CA 1.435 55.510 54.000 0.124 0.000 0.830 101 D CB -0.032 40.840 40.800 0.121 0.000 0.959 101 D HN 0.292 nan 8.370 nan 0.000 0.452 102 Y N 1.487 121.787 120.300 -0.001 0.000 2.165 102 Y HA -0.182 4.368 4.550 -0.001 0.000 0.286 102 Y C 2.296 178.179 175.900 -0.029 0.000 1.155 102 Y CA 1.315 59.409 58.100 -0.010 0.000 1.164 102 Y CB -0.465 37.989 38.460 -0.009 0.000 0.978 102 Y HN -0.039 nan 8.280 nan 0.000 0.513 103 I N 0.330 120.858 120.570 -0.070 0.000 2.179 103 I HA -0.350 3.820 4.170 -0.001 0.000 0.242 103 I C 2.611 178.595 176.117 -0.222 0.000 1.088 103 I CA 1.866 63.055 61.300 -0.186 0.000 1.357 103 I CB -0.595 37.337 38.000 -0.113 0.000 1.051 103 I HN 0.377 nan 8.210 nan 0.000 0.409 104 N N 0.634 119.223 118.700 -0.184 0.000 2.188 104 N HA -0.197 4.542 4.740 -0.001 0.000 0.184 104 N C 1.877 177.319 175.510 -0.113 0.000 1.018 104 N CA 1.194 54.134 53.050 -0.183 0.000 0.858 104 N CB 0.098 38.467 38.487 -0.197 0.000 0.989 104 N HN 0.476 nan 8.380 nan 0.000 0.426 105 Q N -0.316 119.427 119.800 -0.095 0.000 2.123 105 Q HA -0.081 4.259 4.340 -0.001 0.000 0.199 105 Q C 2.038 177.959 176.000 -0.132 0.000 0.966 105 Q CA 1.818 57.577 55.803 -0.072 0.000 0.845 105 Q CB -0.038 28.687 28.738 -0.022 0.000 0.907 105 Q HN 0.579 nan 8.270 nan 0.000 0.439 106 T N -3.334 111.066 114.554 -0.257 0.000 2.942 106 T HA 0.082 4.432 4.350 -0.001 0.000 0.265 106 T C 1.494 176.085 174.700 -0.182 0.000 1.062 106 T CA 0.864 62.799 62.100 -0.275 0.000 1.139 106 T CB -0.005 68.562 68.868 -0.503 0.000 0.883 106 T HN 0.442 nan 8.240 nan 0.000 0.468 107 G N 1.591 110.287 108.800 -0.173 0.000 2.136 107 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 107 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 107 G C -0.056 174.768 174.900 -0.125 0.000 0.989 107 G CA 0.033 45.056 45.100 -0.128 0.000 0.682 107 G HN 0.697 nan 8.290 nan 0.000 0.522 108 K N 0.225 120.531 120.400 -0.158 0.000 2.485 108 K HA 0.143 4.463 4.320 -0.001 0.000 0.277 108 K C 0.851 177.392 176.600 -0.099 0.000 0.990 108 K CA 0.142 56.357 56.287 -0.120 0.000 0.994 108 K CB 0.537 32.960 32.500 -0.128 0.000 0.906 108 K HN 0.169 nan 8.250 nan 0.000 0.488 109 K N 4.772 125.131 120.400 -0.068 0.000 2.278 109 K HA 0.127 4.446 4.320 -0.001 0.000 0.237 109 K C -0.925 175.646 176.600 -0.048 0.000 1.229 109 K CA 0.068 56.319 56.287 -0.061 0.000 1.155 109 K CB -0.291 32.184 32.500 -0.043 0.000 1.590 109 K HN 0.430 nan 8.250 nan 0.000 0.290 110 I N 1.352 121.880 120.570 -0.070 0.000 2.447 110 I HA 0.128 4.298 4.170 -0.001 0.000 0.287 110 I C -0.279 175.780 176.117 -0.096 0.000 1.023 110 I CA -0.700 60.561 61.300 -0.064 0.000 1.083 110 I CB 2.188 40.151 38.000 -0.061 0.000 1.245 110 I HN 0.159 nan 8.210 nan 0.000 0.434 111 S N 4.511 120.159 115.700 -0.087 0.000 2.586 111 S HA 0.620 5.089 4.470 -0.001 0.000 0.274 111 S C -0.307 174.194 174.600 -0.165 0.000 1.281 111 S CA -0.573 57.550 58.200 -0.128 0.000 1.035 111 S CB 1.748 64.886 63.200 -0.102 0.000 0.962 111 S HN 0.331 nan 8.310 nan 0.000 0.512 112 V N 4.014 123.814 119.914 -0.190 0.000 2.482 112 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 112 V C -0.906 175.069 176.094 -0.199 0.000 1.026 112 V CA -0.552 61.640 62.300 -0.180 0.000 0.856 112 V CB 1.215 32.947 31.823 -0.152 0.000 1.001 112 V HN 0.647 nan 8.190 nan 0.000 0.424 113 L N 4.649 125.746 121.223 -0.210 0.000 2.354 113 L HA 0.782 5.122 4.340 -0.001 0.000 0.264 113 L C -0.136 176.660 176.870 -0.124 0.000 1.008 113 L CA -0.168 54.548 54.840 -0.207 0.000 0.819 113 L CB 2.295 44.157 42.059 -0.329 0.000 1.339 113 L HN 0.875 nan 8.230 nan 0.000 0.420 114 E N 0.298 120.450 120.200 -0.081 0.000 2.433 114 E HA 0.556 4.905 4.350 -0.001 0.000 0.273 114 E C -1.490 175.104 176.600 -0.009 0.000 0.950 114 E CA -0.984 55.389 56.400 -0.044 0.000 0.796 114 E CB 2.020 31.702 29.700 -0.030 0.000 1.330 114 E HN 0.136 nan 8.360 nan 0.000 0.455 115 V N 2.071 121.995 119.914 0.017 0.000 2.162 115 V HA 0.126 4.246 4.120 -0.001 0.000 0.255 115 V C -0.086 176.066 176.094 0.097 0.000 1.304 115 V CA -0.309 62.035 62.300 0.073 0.000 1.198 115 V CB -0.316 31.592 31.823 0.141 0.000 1.333 115 V HN 0.655 nan 8.190 nan 0.000 0.493 116 T N 2.884 117.478 114.554 0.067 0.000 2.934 116 T HA 0.364 4.713 4.350 -0.001 0.000 0.306 116 T C 1.413 176.163 174.700 0.083 0.000 1.042 116 T CA 1.241 63.383 62.100 0.070 0.000 1.145 116 T CB 0.788 69.686 68.868 0.049 0.000 0.982 116 T HN 1.111 nan 8.240 nan 0.000 0.544 117 G N 2.219 111.074 108.800 0.092 0.000 2.217 117 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.246 117 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.246 117 G C 1.239 176.199 174.900 0.100 0.000 0.990 117 G CA 0.760 45.911 45.100 0.085 0.000 0.627 117 G HN 0.987 nan 8.290 nan 0.000 0.522 118 S N 1.075 116.865 115.700 0.149 0.000 2.461 118 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 118 S C 1.930 176.621 174.600 0.151 0.000 1.005 118 S CA 1.406 59.696 58.200 0.150 0.000 0.942 118 S CB -0.272 63.075 63.200 0.246 0.000 0.776 118 S HN 0.910 nan 8.310 nan 0.000 0.514 119 N N 1.526 120.377 118.700 0.251 0.000 2.405 119 N HA 0.032 4.772 4.740 -0.001 0.000 0.175 119 N C 1.484 177.081 175.510 0.145 0.000 1.051 119 N CA 0.686 53.892 53.050 0.260 0.000 0.899 119 N CB -0.575 38.104 38.487 0.321 0.000 1.000 119 N HN 0.361 nan 8.380 nan 0.000 0.451 120 V N 1.249 121.231 119.914 0.112 0.000 2.261 120 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 120 V C 2.651 178.785 176.094 0.067 0.000 1.047 120 V CA 1.254 63.607 62.300 0.088 0.000 1.015 120 V CB -0.512 31.359 31.823 0.081 0.000 0.642 120 V HN 0.085 nan 8.190 nan 0.000 0.446 121 V N 0.211 120.156 119.914 0.051 0.000 2.332 121 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 121 V C 2.581 178.693 176.094 0.031 0.000 1.055 121 V CA 2.373 64.693 62.300 0.034 0.000 1.038 121 V CB -0.740 31.096 31.823 0.021 0.000 0.651 121 V HN 0.580 nan 8.190 nan 0.000 0.450 122 S N -0.038 115.680 115.700 0.029 0.000 2.359 122 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 122 S C 1.993 176.615 174.600 0.037 0.000 1.035 122 S CA 1.641 59.853 58.200 0.021 0.000 1.018 122 S CB -0.308 62.896 63.200 0.006 0.000 0.876 122 S HN 0.410 nan 8.310 nan 0.000 0.448 123 V N 2.097 122.045 119.914 0.056 0.000 2.358 123 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 123 V C 2.699 178.834 176.094 0.069 0.000 1.047 123 V CA 1.518 63.855 62.300 0.062 0.000 1.035 123 V CB -1.333 30.536 31.823 0.078 0.000 0.658 123 V HN 0.533 nan 8.190 nan 0.000 0.452 124 A N -0.152 122.699 122.820 0.051 0.000 1.908 124 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 124 A C 2.180 179.771 177.584 0.011 0.000 1.181 124 A CA 2.067 54.121 52.037 0.028 0.000 0.627 124 A CB -0.507 18.506 19.000 0.023 0.000 0.818 124 A HN 0.634 nan 8.150 nan 0.000 0.445 125 E N -1.582 118.630 120.200 0.020 0.000 2.077 125 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 125 E C 1.962 178.554 176.600 -0.013 0.000 0.989 125 E CA 1.447 57.847 56.400 0.000 0.000 0.800 125 E CB -0.289 29.417 29.700 0.010 0.000 0.746 125 E HN 0.863 nan 8.360 nan 0.000 0.452 126 H N 0.159 119.186 119.070 -0.073 0.000 2.387 126 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 126 H C 1.941 177.213 175.328 -0.094 0.000 1.090 126 H CA 1.345 57.337 56.048 -0.093 0.000 1.332 126 H CB 0.114 29.807 29.762 -0.116 0.000 1.386 126 H HN -0.065 nan 8.280 nan 0.000 0.516 127 V N -0.692 119.235 119.914 0.022 0.000 2.270 127 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 127 V C 2.432 178.444 176.094 -0.136 0.000 1.043 127 V CA 1.616 63.887 62.300 -0.048 0.000 1.014 127 V CB -0.567 31.239 31.823 -0.029 0.000 0.645 127 V HN 0.306 nan 8.190 nan 0.000 0.447 128 V N -0.275 119.552 119.914 -0.144 0.000 2.343 128 V HA -0.370 3.750 4.120 -0.001 0.000 0.247 128 V C 2.349 178.284 176.094 -0.266 0.000 1.051 128 V CA 2.581 64.744 62.300 -0.228 0.000 1.036 128 V CB -0.651 31.041 31.823 -0.218 0.000 0.654 128 V HN 0.569 nan 8.190 nan 0.000 0.451 129 M N -0.006 119.454 119.600 -0.233 0.000 2.080 129 M HA -0.229 4.251 4.480 -0.001 0.000 0.260 129 M C 2.180 178.311 176.300 -0.283 0.000 1.068 129 M CA 2.529 57.669 55.300 -0.266 0.000 1.109 129 M CB -0.388 32.037 32.600 -0.292 0.000 1.342 129 M HN 0.418 nan 8.290 nan 0.000 0.405 130 T N 0.991 115.373 114.554 -0.287 0.000 2.777 130 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 130 T C 1.742 176.309 174.700 -0.222 0.000 1.040 130 T CA 1.730 63.687 62.100 -0.239 0.000 1.141 130 T CB -0.228 68.514 68.868 -0.210 0.000 0.868 130 T HN 0.454 nan 8.240 nan 0.000 0.444 131 M N 0.504 119.959 119.600 -0.242 0.000 2.073 131 M HA -0.085 4.395 4.480 -0.001 0.000 0.258 131 M C 2.265 178.358 176.300 -0.345 0.000 1.070 131 M CA 1.777 56.908 55.300 -0.283 0.000 1.103 131 M CB -0.684 31.744 32.600 -0.287 0.000 1.321 131 M HN 0.194 nan 8.290 nan 0.000 0.405 132 L N -0.675 120.351 121.223 -0.327 0.000 2.017 132 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 132 L C 2.449 179.182 176.870 -0.227 0.000 1.073 132 L CA 0.979 55.639 54.840 -0.300 0.000 0.745 132 L CB -0.667 41.222 42.059 -0.282 0.000 0.894 132 L HN 0.129 nan 8.230 nan 0.000 0.432 133 V N 0.034 119.832 119.914 -0.194 0.000 2.332 133 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 133 V C 2.324 178.400 176.094 -0.030 0.000 1.055 133 V CA 1.840 64.099 62.300 -0.069 0.000 1.038 133 V CB -0.346 31.447 31.823 -0.049 0.000 0.651 133 V HN 0.334 nan 8.190 nan 0.000 0.450 134 L N -0.927 120.215 121.223 -0.134 0.000 2.023 134 L HA -0.088 4.252 4.340 -0.001 0.000 0.205 134 L C 2.454 179.154 176.870 -0.283 0.000 1.073 134 L CA 0.992 55.764 54.840 -0.113 0.000 0.745 134 L CB -0.586 41.411 42.059 -0.104 0.000 0.900 134 L HN 0.157 nan 8.230 nan 0.000 0.435 135 V N 0.066 119.568 119.914 -0.688 0.000 2.343 135 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 135 V C 2.288 178.225 176.094 -0.261 0.000 1.051 135 V CA 1.744 63.449 62.300 -0.991 0.000 1.036 135 V CB -0.670 30.501 31.823 -1.088 0.000 0.654 135 V HN 0.430 nan 8.190 nan 0.000 0.451 136 R N -0.012 120.396 120.500 -0.152 0.000 2.310 136 R HA 0.106 4.445 4.340 -0.001 0.000 0.202 136 R C 0.843 177.180 176.300 0.063 0.000 0.933 136 R CA 0.348 56.439 56.100 -0.015 0.000 1.054 136 R CB -0.313 29.973 30.300 -0.025 0.000 0.985 136 R HN 0.512 nan 8.270 nan 0.000 0.489 137 N N -0.023 118.731 118.700 0.090 0.000 2.754 137 N HA -0.243 4.496 4.740 -0.001 0.000 0.248 137 N C 0.269 175.844 175.510 0.110 0.000 1.093 137 N CA 0.255 53.379 53.050 0.122 0.000 0.699 137 N CB -1.419 37.140 38.487 0.120 0.000 1.016 137 N HN 0.335 nan 8.380 nan 0.000 0.552 138 F N -0.099 119.847 119.950 -0.006 0.000 2.134 138 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 138 F C 1.879 177.702 175.800 0.037 0.000 1.097 138 F CA 1.862 59.860 58.000 -0.003 0.000 1.264 138 F CB -0.327 38.656 39.000 -0.029 0.000 1.001 138 F HN 0.068 nan 8.300 nan 0.000 0.479 139 V N 2.402 122.283 119.914 -0.056 0.000 2.233 139 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 139 V C -0.274 175.720 176.094 -0.167 0.000 1.050 139 V CA 2.586 64.804 62.300 -0.136 0.000 1.010 139 V CB -2.159 29.699 31.823 0.058 0.000 0.637 139 V HN 0.276 nan 8.190 nan 0.000 0.444 140 P HA -0.103 nan 4.420 nan 0.000 0.221 140 P C 1.560 178.773 177.300 -0.146 0.000 1.150 140 P CA 1.939 64.992 63.100 -0.080 0.000 0.800 140 P CB -0.025 31.661 31.700 -0.023 0.000 0.787 141 A N 0.403 123.108 122.820 -0.192 0.000 1.865 141 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 141 A C 2.384 179.812 177.584 -0.259 0.000 1.191 141 A CA 2.141 54.044 52.037 -0.223 0.000 0.623 141 A CB -2.085 16.803 19.000 -0.187 0.000 0.826 141 A HN 0.210 nan 8.150 nan 0.000 0.444 142 H N -0.024 118.725 119.070 -0.535 0.000 2.387 142 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 142 H C 1.904 177.097 175.328 -0.226 0.000 1.090 142 H CA 2.011 57.791 56.048 -0.448 0.000 1.332 142 H CB -0.161 29.156 29.762 -0.742 0.000 1.386 142 H HN 0.643 nan 8.280 nan 0.000 0.516 143 E N 0.014 120.050 120.200 -0.272 0.000 2.110 143 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 143 E C 2.301 178.795 176.600 -0.177 0.000 0.988 143 E CA 1.039 57.313 56.400 -0.210 0.000 0.804 143 E CB -0.033 29.607 29.700 -0.100 0.000 0.745 143 E HN 0.636 nan 8.360 nan 0.000 0.458 144 Q N 0.160 119.867 119.800 -0.156 0.000 2.077 144 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 144 Q C 2.275 178.231 176.000 -0.073 0.000 0.989 144 Q CA 1.080 56.820 55.803 -0.105 0.000 0.853 144 Q CB -0.045 28.611 28.738 -0.136 0.000 0.907 144 Q HN 0.292 nan 8.270 nan 0.000 0.418 145 I N 1.066 121.559 120.570 -0.129 0.000 2.179 145 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 145 I C 2.462 178.564 176.117 -0.026 0.000 1.088 145 I CA 1.383 62.648 61.300 -0.059 0.000 1.357 145 I CB -1.180 36.775 38.000 -0.075 0.000 1.051 145 I HN 0.353 nan 8.210 nan 0.000 0.409 146 I N -1.348 119.126 120.570 -0.160 0.000 2.676 146 I HA -0.110 4.059 4.170 -0.001 0.000 0.259 146 I C 1.317 177.455 176.117 0.035 0.000 1.194 146 I CA 1.293 62.553 61.300 -0.067 0.000 1.473 146 I CB -0.576 37.300 38.000 -0.207 0.000 1.096 146 I HN 0.065 nan 8.210 nan 0.000 0.443 147 N N 0.598 119.301 118.700 0.004 0.000 2.398 147 N HA -0.003 4.736 4.740 -0.001 0.000 0.188 147 N C -0.003 175.573 175.510 0.110 0.000 1.122 147 N CA 0.366 53.415 53.050 -0.001 0.000 0.866 147 N CB -0.513 37.961 38.487 -0.022 0.000 0.970 147 N HN 0.548 nan 8.380 nan 0.000 0.462 148 H N -1.666 117.400 119.070 -0.006 0.000 2.969 148 H HA -0.145 4.410 4.556 -0.001 0.000 0.269 148 H C -0.835 174.525 175.328 0.053 0.000 1.230 148 H CA 0.222 56.286 56.048 0.026 0.000 1.123 148 H CB -1.019 28.752 29.762 0.015 0.000 1.289 148 H HN 0.261 nan 8.280 nan 0.000 0.364 149 D N -0.462 120.034 120.400 0.159 0.000 2.487 149 D HA 0.298 4.937 4.640 -0.001 0.000 0.262 149 D C 0.094 176.533 176.300 0.231 0.000 1.130 149 D CA -0.136 53.950 54.000 0.142 0.000 1.038 149 D CB 1.496 42.339 40.800 0.071 0.000 1.142 149 D HN 0.263 nan 8.370 nan 0.000 0.575 150 W N 1.623 122.914 121.300 -0.014 0.000 2.861 150 W HA 0.153 4.812 4.660 -0.001 0.000 0.302 150 W C -1.664 174.843 176.519 -0.020 0.000 1.068 150 W CA -0.229 57.104 57.345 -0.020 0.000 1.161 150 W CB 0.472 29.920 29.460 -0.021 0.000 0.981 150 W HN 0.410 nan 8.180 nan 0.000 0.322 151 E N 4.298 124.463 120.200 -0.059 0.000 2.761 151 E HA 0.207 4.557 4.350 -0.001 0.000 0.266 151 E C 0.183 176.691 176.600 -0.153 0.000 1.097 151 E CA -0.105 56.277 56.400 -0.030 0.000 0.773 151 E CB 1.388 31.084 29.700 -0.008 0.000 1.453 151 E HN 0.169 nan 8.360 nan 0.000 0.388 152 V N 2.572 122.372 119.914 -0.190 0.000 2.343 152 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 152 V C 2.285 178.296 176.094 -0.139 0.000 1.051 152 V CA 2.382 64.549 62.300 -0.222 0.000 1.036 152 V CB -0.477 31.240 31.823 -0.176 0.000 0.654 152 V HN 0.700 nan 8.190 nan 0.000 0.451 153 A N -0.029 122.738 122.820 -0.089 0.000 1.978 153 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 153 A C 2.377 179.884 177.584 -0.127 0.000 1.170 153 A CA 1.954 53.937 52.037 -0.089 0.000 0.636 153 A CB -0.647 18.317 19.000 -0.059 0.000 0.810 153 A HN 0.597 nan 8.150 nan 0.000 0.448 154 A N -0.574 122.168 122.820 -0.130 0.000 2.067 154 A HA 0.036 4.355 4.320 -0.001 0.000 0.219 154 A C 1.878 179.353 177.584 -0.182 0.000 1.158 154 A CA 1.527 53.467 52.037 -0.162 0.000 0.661 154 A CB -0.299 18.630 19.000 -0.119 0.000 0.801 154 A HN 0.437 nan 8.150 nan 0.000 0.452 155 I N -1.071 119.406 120.570 -0.154 0.000 2.729 155 I HA 0.048 4.217 4.170 -0.001 0.000 0.256 155 I C 2.826 178.876 176.117 -0.110 0.000 1.115 155 I CA 1.091 62.316 61.300 -0.126 0.000 1.446 155 I CB -1.704 36.214 38.000 -0.137 0.000 1.176 155 I HN 0.274 nan 8.210 nan 0.000 0.446 156 A N 2.463 125.211 122.820 -0.121 0.000 1.948 156 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 156 A C 2.224 179.730 177.584 -0.131 0.000 1.177 156 A CA 2.267 54.235 52.037 -0.115 0.000 0.636 156 A CB -0.832 18.106 19.000 -0.103 0.000 0.815 156 A HN 0.618 nan 8.150 nan 0.000 0.449 157 K N -1.544 118.770 120.400 -0.143 0.000 2.442 157 K HA -0.117 4.202 4.320 -0.001 0.000 0.198 157 K C 0.157 176.717 176.600 -0.067 0.000 1.044 157 K CA 1.694 57.898 56.287 -0.139 0.000 0.948 157 K CB -0.074 32.299 32.500 -0.212 0.000 0.762 157 K HN 0.233 nan 8.250 nan 0.000 0.472 158 D N 0.321 120.709 120.400 -0.019 0.000 2.760 158 D HA 0.290 4.930 4.640 -0.001 0.000 0.314 158 D C -1.454 174.981 176.300 0.224 0.000 1.464 158 D CA -0.293 53.830 54.000 0.206 0.000 0.797 158 D CB 1.064 42.084 40.800 0.368 0.000 1.149 158 D HN 0.352 nan 8.370 nan 0.000 0.455 159 A N 0.522 123.326 122.820 -0.027 0.000 2.303 159 A HA 0.668 4.988 4.320 -0.001 0.000 0.320 159 A C -1.201 176.268 177.584 -0.191 0.000 1.192 159 A CA -0.394 51.645 52.037 0.004 0.000 0.821 159 A CB 0.616 19.599 19.000 -0.029 0.000 1.188 159 A HN 0.138 nan 8.150 nan 0.000 0.492 160 Y N 0.323 120.660 120.300 0.062 0.000 2.633 160 Y HA 0.472 5.022 4.550 -0.001 0.000 0.339 160 Y C -0.144 175.732 175.900 -0.041 0.000 1.045 160 Y CA -0.895 57.233 58.100 0.047 0.000 1.098 160 Y CB 1.470 40.012 38.460 0.137 0.000 1.296 160 Y HN 0.599 nan 8.280 nan 0.000 0.494 161 D N 0.570 121.058 120.400 0.147 0.000 2.253 161 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 161 D C 0.843 177.151 176.300 0.013 0.000 1.049 161 D CA -0.174 53.861 54.000 0.059 0.000 0.929 161 D CB 1.758 42.599 40.800 0.069 0.000 1.176 161 D HN 0.575 nan 8.370 nan 0.000 0.437 162 I N 0.205 120.748 120.570 -0.046 0.000 2.439 162 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 162 I C 1.047 177.168 176.117 0.007 0.000 1.139 162 I CA 0.565 61.807 61.300 -0.096 0.000 1.438 162 I CB 0.214 38.090 38.000 -0.206 0.000 1.085 162 I HN 0.400 nan 8.210 nan 0.000 0.427 163 E N 0.581 120.824 120.200 0.072 0.000 2.568 163 E HA -0.064 4.286 4.350 -0.001 0.000 0.262 163 E C 1.047 177.689 176.600 0.070 0.000 0.961 163 E CA 0.906 57.355 56.400 0.082 0.000 0.945 163 E CB 0.132 29.880 29.700 0.079 0.000 0.924 163 E HN 0.529 nan 8.360 nan 0.000 0.467 164 G N 3.415 112.253 108.800 0.063 0.000 2.162 164 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 164 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 164 G C -0.118 174.821 174.900 0.065 0.000 0.976 164 G CA 0.422 45.560 45.100 0.062 0.000 0.655 164 G HN 0.422 nan 8.290 nan 0.000 0.533 165 K N 0.872 121.307 120.400 0.059 0.000 2.118 165 K HA 0.574 4.893 4.320 -0.001 0.000 0.267 165 K C 0.272 176.899 176.600 0.046 0.000 0.991 165 K CA -0.249 56.077 56.287 0.065 0.000 0.916 165 K CB 1.021 33.558 32.500 0.062 0.000 1.041 165 K HN 0.093 nan 8.250 nan 0.000 0.455 166 T N 2.886 117.468 114.554 0.046 0.000 2.771 166 T HA 0.466 4.816 4.350 -0.001 0.000 0.291 166 T C 0.417 175.133 174.700 0.027 0.000 0.954 166 T CA -0.395 61.721 62.100 0.028 0.000 1.045 166 T CB 0.170 69.046 68.868 0.013 0.000 0.917 166 T HN 0.276 nan 8.240 nan 0.000 0.484 167 I N 2.794 123.374 120.570 0.018 0.000 2.389 167 I HA 0.613 4.783 4.170 -0.001 0.000 0.288 167 I C 0.048 176.174 176.117 0.015 0.000 0.999 167 I CA -1.026 60.281 61.300 0.012 0.000 1.129 167 I CB 1.576 39.571 38.000 -0.009 0.000 1.288 167 I HN 0.600 nan 8.210 nan 0.000 0.444 168 A N 4.020 126.846 122.820 0.010 0.000 2.318 168 A HA 0.685 5.005 4.320 -0.001 0.000 0.317 168 A C -0.328 177.279 177.584 0.038 0.000 1.159 168 A CA -0.516 51.531 52.037 0.017 0.000 0.799 168 A CB 1.518 20.498 19.000 -0.034 0.000 1.194 168 A HN 0.604 nan 8.150 nan 0.000 0.479 169 T N 2.756 117.361 114.554 0.085 0.000 2.794 169 T HA 0.558 4.907 4.350 -0.001 0.000 0.280 169 T C -0.401 174.387 174.700 0.147 0.000 0.987 169 T CA -0.303 61.858 62.100 0.102 0.000 0.993 169 T CB -0.095 68.834 68.868 0.102 0.000 0.939 169 T HN 0.423 nan 8.240 nan 0.000 0.449 170 I N 4.885 125.536 120.570 0.134 0.000 2.281 170 I HA 0.493 4.663 4.170 -0.001 0.000 0.293 170 I C 0.859 177.093 176.117 0.196 0.000 1.085 170 I CA 0.076 61.490 61.300 0.190 0.000 1.257 170 I CB 0.438 38.519 38.000 0.135 0.000 1.430 170 I HN 0.990 nan 8.210 nan 0.000 0.489 171 G N 4.663 113.595 108.800 0.220 0.000 3.209 171 G HA2 0.097 4.057 3.960 -0.001 0.000 0.686 171 G HA3 0.097 4.057 3.960 -0.001 0.000 0.686 171 G C -0.317 174.674 174.900 0.151 0.000 1.065 171 G CA -0.326 44.880 45.100 0.178 0.000 0.812 171 G HN 0.902 nan 8.290 nan 0.000 0.573 172 A N 1.928 124.823 122.820 0.124 0.000 2.705 172 A HA 0.803 5.123 4.320 -0.001 0.000 0.294 172 A C 1.421 179.030 177.584 0.041 0.000 1.039 172 A CA 1.093 53.165 52.037 0.058 0.000 1.005 172 A CB -0.141 18.790 19.000 -0.115 0.000 1.192 172 A HN 2.232 nan 8.150 nan 0.000 0.513 173 G N -0.100 108.741 108.800 0.068 0.000 2.479 173 G HA2 0.180 4.140 3.960 -0.001 0.000 0.275 173 G HA3 0.180 4.140 3.960 -0.001 0.000 0.275 173 G C 0.935 175.877 174.900 0.070 0.000 1.421 173 G CA -0.283 44.849 45.100 0.054 0.000 1.059 173 G HN 0.489 nan 8.290 nan 0.000 0.535 174 R N -1.163 119.375 120.500 0.062 0.000 2.083 174 R HA -0.083 4.257 4.340 -0.001 0.000 0.237 174 R C 2.585 178.947 176.300 0.103 0.000 1.137 174 R CA 1.532 57.679 56.100 0.078 0.000 0.951 174 R CB -0.390 29.948 30.300 0.065 0.000 0.851 174 R HN 0.495 nan 8.270 nan 0.000 0.434 175 I N -0.263 120.359 120.570 0.088 0.000 2.233 175 I HA -0.131 4.039 4.170 -0.001 0.000 0.243 175 I C 2.608 178.769 176.117 0.073 0.000 1.093 175 I CA 1.320 62.667 61.300 0.078 0.000 1.380 175 I CB -0.734 37.310 38.000 0.072 0.000 1.067 175 I HN 0.308 nan 8.210 nan 0.000 0.413 176 G N 0.147 108.996 108.800 0.082 0.000 2.476 176 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 176 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 176 G C 1.680 176.616 174.900 0.061 0.000 1.164 176 G CA 0.865 46.007 45.100 0.071 0.000 0.768 176 G HN 0.331 nan 8.290 nan 0.000 0.560 177 Y N 1.265 121.543 120.300 -0.036 0.000 2.242 177 Y HA 0.014 4.563 4.550 -0.001 0.000 0.291 177 Y C 3.009 178.892 175.900 -0.029 0.000 1.137 177 Y CA 1.473 59.539 58.100 -0.057 0.000 1.181 177 Y CB -0.014 38.402 38.460 -0.072 0.000 0.989 177 Y HN 0.055 nan 8.280 nan 0.000 0.527 178 R N -1.006 119.523 120.500 0.049 0.000 2.148 178 R HA -0.100 4.240 4.340 -0.001 0.000 0.223 178 R C 2.111 178.374 176.300 -0.062 0.000 1.088 178 R CA 1.232 57.327 56.100 -0.007 0.000 0.985 178 R CB -0.444 29.887 30.300 0.052 0.000 0.880 178 R HN 0.255 nan 8.270 nan 0.000 0.451 179 V N 1.719 121.602 119.914 -0.052 0.000 2.261 179 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 179 V C 2.398 178.428 176.094 -0.107 0.000 1.047 179 V CA 1.679 63.941 62.300 -0.064 0.000 1.015 179 V CB -0.469 31.330 31.823 -0.041 0.000 0.642 179 V HN 0.270 nan 8.190 nan 0.000 0.446 180 L N -0.303 120.824 121.223 -0.160 0.000 2.013 180 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 180 L C 2.595 179.327 176.870 -0.229 0.000 1.073 180 L CA 1.957 56.674 54.840 -0.204 0.000 0.753 180 L CB -0.811 41.080 42.059 -0.280 0.000 0.890 180 L HN 0.414 nan 8.230 nan 0.000 0.432 181 E N -0.012 119.990 120.200 -0.330 0.000 2.097 181 E HA -0.253 4.096 4.350 -0.001 0.000 0.196 181 E C 2.347 178.900 176.600 -0.079 0.000 1.000 181 E CA 1.313 57.576 56.400 -0.227 0.000 0.804 181 E CB -0.071 29.501 29.700 -0.213 0.000 0.740 181 E HN 0.390 nan 8.360 nan 0.000 0.454 182 R N 0.070 120.545 120.500 -0.042 0.000 2.189 182 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 182 R C 2.155 178.557 176.300 0.170 0.000 1.074 182 R CA 0.549 56.681 56.100 0.053 0.000 0.991 182 R CB 0.045 30.363 30.300 0.031 0.000 0.883 182 R HN 0.162 nan 8.270 nan 0.000 0.457 183 L N -0.389 120.879 121.223 0.075 0.000 2.341 183 L HA -0.048 4.291 4.340 -0.001 0.000 0.214 183 L C 1.987 178.979 176.870 0.205 0.000 1.115 183 L CA 0.200 55.118 54.840 0.130 0.000 0.820 183 L CB -0.120 41.923 42.059 -0.026 0.000 0.944 183 L HN -0.001 nan 8.230 nan 0.000 0.452 184 V N 1.220 121.186 119.914 0.086 0.000 2.231 184 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 184 V C -0.215 175.903 176.094 0.041 0.000 1.058 184 V CA 2.394 64.717 62.300 0.039 0.000 1.022 184 V CB -1.671 30.145 31.823 -0.013 0.000 0.640 184 V HN 0.427 nan 8.190 nan 0.000 0.445 185 P HA -0.061 nan 4.420 nan 0.000 0.242 185 P C 1.113 178.275 177.300 -0.229 0.000 1.197 185 P CA 0.996 64.017 63.100 -0.132 0.000 0.765 185 P CB -0.200 31.374 31.700 -0.211 0.000 0.936 186 F N 0.088 120.013 119.950 -0.041 0.000 2.811 186 F HA 0.128 4.654 4.527 -0.001 0.000 0.301 186 F C 0.988 176.770 175.800 -0.030 0.000 1.151 186 F CA 0.107 58.083 58.000 -0.040 0.000 1.412 186 F CB -0.927 38.041 39.000 -0.053 0.000 1.113 186 F HN -0.050 nan 8.300 nan 0.000 0.579 187 N N 0.416 119.174 118.700 0.097 0.000 2.696 187 N HA -0.148 4.591 4.740 -0.001 0.000 0.256 187 N C -2.622 172.931 175.510 0.072 0.000 1.031 187 N CA 0.022 53.107 53.050 0.059 0.000 0.730 187 N CB -0.616 37.889 38.487 0.031 0.000 0.894 187 N HN 0.083 nan 8.380 nan 0.000 0.544 188 P HA -0.001 nan 4.420 nan 0.000 0.271 188 P C 0.754 178.079 177.300 0.041 0.000 1.233 188 P CA -0.188 62.944 63.100 0.052 0.000 0.789 188 P CB 0.811 32.534 31.700 0.038 0.000 0.951 189 K N 0.553 120.976 120.400 0.038 0.000 2.032 189 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 189 K C 0.651 177.268 176.600 0.028 0.000 1.048 189 K CA 1.488 57.794 56.287 0.033 0.000 0.927 189 K CB 0.175 32.695 32.500 0.033 0.000 0.712 189 K HN 0.556 nan 8.250 nan 0.000 0.441 190 E N -0.546 119.670 120.200 0.027 0.000 2.375 190 E HA 0.250 4.600 4.350 -0.001 0.000 0.280 190 E C -1.716 174.901 176.600 0.029 0.000 0.972 190 E CA -0.554 55.862 56.400 0.027 0.000 0.782 190 E CB 1.275 30.989 29.700 0.023 0.000 1.229 190 E HN 0.067 nan 8.360 nan 0.000 0.439 191 L N 4.439 125.684 121.223 0.036 0.000 2.295 191 L HA 0.565 4.904 4.340 -0.001 0.000 0.285 191 L C -0.586 176.333 176.870 0.080 0.000 1.035 191 L CA -0.618 54.249 54.840 0.044 0.000 0.806 191 L CB 0.738 42.813 42.059 0.028 0.000 1.214 191 L HN 0.387 nan 8.230 nan 0.000 0.426 192 L N 3.717 124.995 121.223 0.091 0.000 2.371 192 L HA 0.601 4.941 4.340 -0.001 0.000 0.262 192 L C -1.162 175.827 176.870 0.198 0.000 1.006 192 L CA -0.951 53.956 54.840 0.112 0.000 0.818 192 L CB 2.203 44.281 42.059 0.032 0.000 1.354 192 L HN 0.483 nan 8.230 nan 0.000 0.415 193 Y N 0.379 120.696 120.300 0.028 0.000 2.534 193 Y HA 0.627 5.176 4.550 -0.001 0.000 0.345 193 Y C -1.709 174.228 175.900 0.063 0.000 1.031 193 Y CA -1.275 56.850 58.100 0.043 0.000 1.022 193 Y CB 1.397 39.880 38.460 0.040 0.000 1.292 193 Y HN 0.477 nan 8.280 nan 0.000 0.459 194 Y N 3.333 123.601 120.300 -0.053 0.000 2.352 194 Y HA 0.726 5.275 4.550 -0.001 0.000 0.339 194 Y C -1.474 174.422 175.900 -0.006 0.000 0.992 194 Y CA -0.541 57.464 58.100 -0.158 0.000 1.100 194 Y CB 1.502 39.871 38.460 -0.151 0.000 1.192 194 Y HN 0.919 nan 8.280 nan 0.000 0.458 195 D N 2.884 122.740 120.400 -0.908 0.000 2.623 195 D HA 0.132 4.771 4.640 -0.001 0.000 0.241 195 D C -0.255 175.559 176.300 -0.810 0.000 1.241 195 D CA -0.463 53.120 54.000 -0.694 0.000 0.788 195 D CB 1.077 41.865 40.800 -0.020 0.000 1.413 195 D HN 0.599 nan 8.370 nan 0.000 0.429 196 Y N 0.145 120.233 120.300 -0.354 0.000 2.403 196 Y HA -0.035 4.514 4.550 -0.001 0.000 0.291 196 Y C 1.131 176.960 175.900 -0.118 0.000 1.143 196 Y CA 0.966 58.953 58.100 -0.188 0.000 1.257 196 Y CB 0.367 38.787 38.460 -0.066 0.000 0.984 196 Y HN 0.050 nan 8.280 nan 0.000 0.550 197 Q N -0.883 118.941 119.800 0.040 0.000 2.451 197 Q HA 0.597 4.937 4.340 -0.001 0.000 0.281 197 Q C -0.632 175.401 176.000 0.056 0.000 1.099 197 Q CA -0.905 54.915 55.803 0.028 0.000 0.806 197 Q CB 1.967 30.726 28.738 0.036 0.000 1.419 197 Q HN 0.085 nan 8.270 nan 0.000 0.427 198 A N 1.445 124.304 122.820 0.066 0.000 2.407 198 A HA 0.412 4.731 4.320 -0.001 0.000 0.248 198 A C 0.020 177.671 177.584 0.112 0.000 1.082 198 A CA -0.297 51.834 52.037 0.156 0.000 0.785 198 A CB 0.028 19.090 19.000 0.105 0.000 1.020 198 A HN 0.636 nan 8.150 nan 0.000 0.489 199 L N 2.598 123.887 121.223 0.111 0.000 2.461 199 L HA 0.185 4.524 4.340 -0.001 0.000 0.272 199 L C -1.810 175.046 176.870 -0.023 0.000 1.197 199 L CA -1.439 53.343 54.840 -0.097 0.000 0.836 199 L CB 0.126 41.991 42.059 -0.323 0.000 1.105 199 L HN 0.488 nan 8.230 nan 0.000 0.477 200 P HA -0.023 nan 4.420 nan 0.000 0.268 200 P C 0.252 177.547 177.300 -0.008 0.000 1.208 200 P CA -0.190 62.890 63.100 -0.033 0.000 0.777 200 P CB 0.554 32.219 31.700 -0.059 0.000 0.875 201 K N 1.683 122.091 120.400 0.014 0.000 2.113 201 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 201 K C 0.958 177.575 176.600 0.028 0.000 1.047 201 K CA 1.878 58.184 56.287 0.031 0.000 0.928 201 K CB -0.246 32.269 32.500 0.025 0.000 0.716 201 K HN 0.351 nan 8.250 nan 0.000 0.446 202 D N -0.002 120.406 120.400 0.012 0.000 2.144 202 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 202 D C 1.705 178.024 176.300 0.031 0.000 0.978 202 D CA 1.242 55.252 54.000 0.017 0.000 0.833 202 D CB -0.126 40.676 40.800 0.004 0.000 0.961 202 D HN 0.372 nan 8.370 nan 0.000 0.470 203 A N 0.975 123.795 122.820 -0.001 0.000 1.872 203 A HA -0.169 4.151 4.320 -0.001 0.000 0.214 203 A C 2.047 179.726 177.584 0.158 0.000 1.187 203 A CA 1.231 53.277 52.037 0.014 0.000 0.614 203 A CB -0.497 18.347 19.000 -0.260 0.000 0.826 203 A HN 0.140 nan 8.150 nan 0.000 0.442 204 E N -0.195 120.054 120.200 0.081 0.000 2.065 204 E HA -0.268 4.081 4.350 -0.001 0.000 0.201 204 E C 2.007 178.669 176.600 0.103 0.000 1.016 204 E CA 1.774 58.239 56.400 0.107 0.000 0.818 204 E CB -0.243 29.534 29.700 0.127 0.000 0.749 204 E HN 0.741 nan 8.360 nan 0.000 0.453 205 E N 0.499 120.748 120.200 0.081 0.000 2.106 205 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 205 E C 2.030 178.665 176.600 0.058 0.000 0.984 205 E CA 0.595 57.032 56.400 0.061 0.000 0.806 205 E CB -0.001 29.727 29.700 0.046 0.000 0.750 205 E HN 0.080 nan 8.360 nan 0.000 0.458 206 K N 0.869 121.317 120.400 0.080 0.000 2.152 206 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 206 K C 1.750 178.367 176.600 0.029 0.000 1.048 206 K CA 1.488 57.818 56.287 0.072 0.000 0.933 206 K CB 0.207 32.782 32.500 0.125 0.000 0.721 206 K HN 0.147 nan 8.250 nan 0.000 0.447 207 V N -3.961 115.962 119.914 0.015 0.000 3.427 207 V HA 0.384 4.504 4.120 -0.001 0.000 0.305 207 V C 0.643 176.732 176.094 -0.009 0.000 1.412 207 V CA 0.166 62.433 62.300 -0.054 0.000 1.086 207 V CB 0.083 31.787 31.823 -0.199 0.000 0.964 207 V HN 0.283 nan 8.190 nan 0.000 0.439 208 G N 0.708 109.523 108.800 0.025 0.000 2.249 208 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.273 208 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.273 208 G C 0.317 175.252 174.900 0.059 0.000 1.036 208 G CA 0.423 45.546 45.100 0.038 0.000 0.824 208 G HN 1.678 nan 8.290 nan 0.000 0.504 209 A N -0.414 122.458 122.820 0.087 0.000 2.327 209 A HA 0.816 5.135 4.320 -0.001 0.000 0.283 209 A C 0.596 178.302 177.584 0.203 0.000 1.127 209 A CA 0.125 52.254 52.037 0.153 0.000 0.810 209 A CB 0.626 19.727 19.000 0.168 0.000 1.066 209 A HN 0.882 nan 8.150 nan 0.000 0.492 210 R N 1.651 122.266 120.500 0.193 0.000 2.437 210 R HA 0.421 4.761 4.340 -0.001 0.000 0.310 210 R C -0.351 175.937 176.300 -0.019 0.000 0.955 210 R CA -0.604 55.559 56.100 0.104 0.000 0.851 210 R CB 1.003 31.326 30.300 0.039 0.000 1.161 210 R HN 0.846 nan 8.270 nan 0.000 0.446 211 R N 3.579 123.970 120.500 -0.181 0.000 2.298 211 R HA 0.246 4.586 4.340 -0.001 0.000 0.310 211 R C -1.043 175.068 176.300 -0.315 0.000 1.068 211 R CA -0.294 55.441 56.100 -0.608 0.000 0.957 211 R CB 0.916 30.874 30.300 -0.571 0.000 1.003 211 R HN 0.356 nan 8.270 nan 0.000 0.454 212 V N 4.452 124.185 119.914 -0.302 0.000 2.435 212 V HA 0.074 4.193 4.120 -0.001 0.000 0.290 212 V C 1.269 177.322 176.094 -0.068 0.000 1.030 212 V CA -0.540 61.678 62.300 -0.135 0.000 0.881 212 V CB 1.559 33.328 31.823 -0.090 0.000 0.983 212 V HN 0.878 nan 8.190 nan 0.000 0.445 213 E N 3.918 124.096 120.200 -0.038 0.000 2.110 213 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 213 E C 0.445 177.119 176.600 0.124 0.000 0.988 213 E CA 1.213 57.620 56.400 0.012 0.000 0.804 213 E CB 0.338 30.031 29.700 -0.012 0.000 0.745 213 E HN 0.950 nan 8.360 nan 0.000 0.458 214 N N -2.312 116.406 118.700 0.031 0.000 2.284 214 N HA 0.227 4.967 4.740 -0.001 0.000 0.289 214 N C 0.591 175.915 175.510 -0.310 0.000 1.179 214 N CA -0.557 52.416 53.050 -0.129 0.000 0.774 214 N CB 0.838 39.259 38.487 -0.109 0.000 1.548 214 N HN -0.211 nan 8.380 nan 0.000 0.473 215 I N 0.126 120.333 120.570 -0.605 0.000 2.286 215 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 215 I C 1.613 177.554 176.117 -0.292 0.000 1.115 215 I CA 1.270 62.258 61.300 -0.520 0.000 1.392 215 I CB -0.235 37.422 38.000 -0.571 0.000 1.065 215 I HN 0.672 nan 8.210 nan 0.000 0.418 216 E N 0.727 120.795 120.200 -0.221 0.000 2.085 216 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 216 E C 2.064 178.575 176.600 -0.148 0.000 0.994 216 E CA 1.291 57.599 56.400 -0.153 0.000 0.801 216 E CB -0.108 29.531 29.700 -0.102 0.000 0.743 216 E HN 0.413 nan 8.360 nan 0.000 0.453 217 E N -0.375 119.744 120.200 -0.134 0.000 2.208 217 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 217 E C 1.845 178.370 176.600 -0.124 0.000 0.988 217 E CA 0.217 56.552 56.400 -0.109 0.000 0.828 217 E CB 0.070 29.721 29.700 -0.083 0.000 0.763 217 E HN 0.137 nan 8.360 nan 0.000 0.478 218 L N 0.257 121.389 121.223 -0.151 0.000 2.005 218 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 218 L C 2.373 179.123 176.870 -0.200 0.000 1.072 218 L CA 1.626 56.379 54.840 -0.145 0.000 0.744 218 L CB -0.417 41.565 42.059 -0.129 0.000 0.895 218 L HN 0.164 nan 8.230 nan 0.000 0.433 219 V N -2.431 117.298 119.914 -0.309 0.000 2.667 219 V HA -0.029 4.090 4.120 -0.001 0.000 0.252 219 V C 2.486 178.351 176.094 -0.380 0.000 1.065 219 V CA 1.230 63.219 62.300 -0.517 0.000 1.083 219 V CB -1.770 29.471 31.823 -0.969 0.000 0.692 219 V HN 0.436 nan 8.190 nan 0.000 0.468 220 A N 1.553 124.233 122.820 -0.234 0.000 1.972 220 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 220 A C 2.245 179.763 177.584 -0.110 0.000 1.169 220 A CA 1.907 53.860 52.037 -0.141 0.000 0.635 220 A CB -0.468 18.473 19.000 -0.099 0.000 0.810 220 A HN 0.884 nan 8.150 nan 0.000 0.446 221 Q N -1.338 118.396 119.800 -0.110 0.000 2.219 221 Q HA 0.600 4.940 4.340 -0.001 0.000 0.209 221 Q C 0.305 176.265 176.000 -0.066 0.000 0.854 221 Q CA 0.277 56.036 55.803 -0.073 0.000 0.960 221 Q CB 0.126 28.831 28.738 -0.056 0.000 1.116 221 Q HN 0.406 nan 8.270 nan 0.000 0.500 222 A N 0.987 123.749 122.820 -0.098 0.000 2.274 222 A HA 0.247 4.567 4.320 -0.001 0.000 0.309 222 A C 0.046 177.612 177.584 -0.030 0.000 1.226 222 A CA -0.603 51.394 52.037 -0.067 0.000 0.853 222 A CB 0.670 19.606 19.000 -0.107 0.000 1.146 222 A HN 0.188 nan 8.150 nan 0.000 0.518 223 D N 1.428 121.846 120.400 0.029 0.000 2.149 223 D HA 0.019 4.659 4.640 -0.001 0.000 0.201 223 D C 0.207 176.638 176.300 0.219 0.000 0.972 223 D CA 1.632 55.689 54.000 0.094 0.000 0.835 223 D CB 0.221 41.129 40.800 0.180 0.000 0.966 223 D HN 0.575 nan 8.370 nan 0.000 0.476 224 I N 0.926 121.601 120.570 0.176 0.000 2.533 224 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 224 I C -0.833 175.336 176.117 0.087 0.000 1.056 224 I CA -0.741 60.674 61.300 0.192 0.000 1.057 224 I CB 2.952 41.018 38.000 0.111 0.000 1.240 224 I HN -0.386 nan 8.210 nan 0.000 0.423 225 V N 3.853 123.832 119.914 0.109 0.000 2.604 225 V HA 0.551 4.671 4.120 -0.001 0.000 0.305 225 V C -0.207 175.929 176.094 0.069 0.000 1.043 225 V CA -0.523 61.817 62.300 0.066 0.000 0.888 225 V CB 2.039 33.899 31.823 0.062 0.000 0.995 225 V HN 0.778 nan 8.190 nan 0.000 0.429 226 T N 3.681 118.259 114.554 0.041 0.000 2.848 226 T HA 0.603 4.952 4.350 -0.001 0.000 0.285 226 T C -0.907 173.823 174.700 0.051 0.000 0.995 226 T CA -0.349 61.765 62.100 0.024 0.000 0.970 226 T CB 1.407 70.272 68.868 -0.004 0.000 0.976 226 T HN 0.391 nan 8.240 nan 0.000 0.441 227 V N 6.665 126.611 119.914 0.053 0.000 2.385 227 V HA 0.455 4.575 4.120 -0.001 0.000 0.269 227 V C 0.189 176.321 176.094 0.064 0.000 1.043 227 V CA -0.679 61.666 62.300 0.075 0.000 0.906 227 V CB 0.837 32.714 31.823 0.089 0.000 0.995 227 V HN 0.851 nan 8.190 nan 0.000 0.467 228 N N 4.258 123.006 118.700 0.080 0.000 2.672 228 N HA 0.548 5.287 4.740 -0.001 0.000 0.295 228 N C -0.448 175.118 175.510 0.093 0.000 1.924 228 N CA 0.043 53.139 53.050 0.077 0.000 0.851 228 N CB 1.963 40.494 38.487 0.073 0.000 1.281 228 N HN 0.746 nan 8.380 nan 0.000 0.494 229 A N 1.024 123.896 122.820 0.086 0.000 2.498 229 A HA 0.819 5.138 4.320 -0.001 0.000 0.298 229 A C -2.645 174.956 177.584 0.027 0.000 1.075 229 A CA -1.285 50.806 52.037 0.091 0.000 0.714 229 A CB 1.756 20.839 19.000 0.140 0.000 1.299 229 A HN -0.033 nan 8.150 nan 0.000 0.407 230 P HA 0.314 nan 4.420 nan 0.000 0.272 230 P C -0.617 176.577 177.300 -0.176 0.000 1.230 230 P CA -0.326 62.760 63.100 -0.023 0.000 0.788 230 P CB 0.493 32.230 31.700 0.061 0.000 0.949 231 L N 3.555 124.717 121.223 -0.103 0.000 2.313 231 L HA 0.316 4.655 4.340 -0.001 0.000 0.282 231 L C 0.057 176.884 176.870 -0.072 0.000 1.092 231 L CA 0.542 55.306 54.840 -0.127 0.000 0.831 231 L CB -0.875 41.159 42.059 -0.043 0.000 1.159 231 L HN 0.616 nan 8.230 nan 0.000 0.442 232 H N 2.843 121.923 119.070 0.015 0.000 2.950 232 H HA 0.644 5.200 4.556 -0.001 0.000 0.272 232 H C 0.481 175.807 175.328 -0.003 0.000 1.495 232 H CA -0.502 55.541 56.048 -0.008 0.000 1.183 232 H CB 0.186 29.924 29.762 -0.040 0.000 1.867 232 H HN 0.318 nan 8.280 nan 0.000 0.597 233 A N -0.160 122.818 122.820 0.264 0.000 2.024 233 A HA 0.023 4.343 4.320 -0.001 0.000 0.220 233 A C 2.162 179.880 177.584 0.224 0.000 1.164 233 A CA 1.876 54.006 52.037 0.154 0.000 0.643 233 A CB -1.566 17.466 19.000 0.053 0.000 0.806 233 A HN 0.892 nan 8.150 nan 0.000 0.451 234 G N -1.326 107.756 108.800 0.470 0.000 2.572 234 G HA2 0.051 4.011 3.960 -0.001 0.000 0.216 234 G HA3 0.051 4.011 3.960 -0.001 0.000 0.216 234 G C 1.366 176.479 174.900 0.356 0.000 1.133 234 G CA 1.734 47.113 45.100 0.465 0.000 0.791 234 G HN 0.715 nan 8.290 nan 0.000 0.538 235 T N -2.800 111.849 114.554 0.158 0.000 2.958 235 T HA 0.285 4.635 4.350 -0.001 0.000 0.256 235 T C 0.873 175.565 174.700 -0.014 0.000 0.983 235 T CA -0.262 61.839 62.100 0.001 0.000 0.924 235 T CB 0.228 68.981 68.868 -0.191 0.000 1.136 235 T HN 0.135 nan 8.240 nan 0.000 0.506 236 K N 1.849 122.242 120.400 -0.012 0.000 2.472 236 K HA 0.328 4.648 4.320 -0.001 0.000 0.280 236 K C 1.339 177.920 176.600 -0.033 0.000 1.028 236 K CA 1.022 57.282 56.287 -0.045 0.000 1.045 236 K CB -0.388 32.085 32.500 -0.045 0.000 0.902 236 K HN 0.455 nan 8.250 nan 0.000 0.478 237 G N 3.883 112.650 108.800 -0.055 0.000 2.187 237 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.261 237 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.261 237 G C 0.511 175.414 174.900 0.004 0.000 1.000 237 G CA 0.540 45.620 45.100 -0.034 0.000 0.718 237 G HN 0.687 nan 8.290 nan 0.000 0.519 238 L N 0.225 121.461 121.223 0.021 0.000 1.990 238 L HA 0.068 4.407 4.340 -0.001 0.000 0.213 238 L C 1.688 178.593 176.870 0.058 0.000 1.072 238 L CA 1.707 56.571 54.840 0.040 0.000 0.755 238 L CB -0.132 41.956 42.059 0.049 0.000 0.889 238 L HN 0.318 nan 8.230 nan 0.000 0.432 239 I N 2.038 122.654 120.570 0.076 0.000 2.227 239 I HA 0.143 4.312 4.170 -0.001 0.000 0.297 239 I C -0.209 175.926 176.117 0.030 0.000 1.173 239 I CA -0.080 61.271 61.300 0.085 0.000 1.356 239 I CB -1.901 36.164 38.000 0.108 0.000 1.485 239 I HN 0.431 nan 8.210 nan 0.000 0.604 240 N N 4.272 122.983 118.700 0.019 0.000 2.592 240 N HA 0.264 5.003 4.740 -0.001 0.000 0.292 240 N C 0.718 176.213 175.510 -0.025 0.000 1.260 240 N CA -0.939 52.108 53.050 -0.005 0.000 0.910 240 N CB 1.084 39.571 38.487 -0.000 0.000 1.257 240 N HN 0.181 nan 8.380 nan 0.000 0.569 241 K N -0.481 119.902 120.400 -0.030 0.000 2.089 241 K HA -0.298 4.022 4.320 -0.001 0.000 0.210 241 K C 1.370 177.957 176.600 -0.022 0.000 1.048 241 K CA 1.984 58.249 56.287 -0.038 0.000 0.926 241 K CB -0.108 32.374 32.500 -0.030 0.000 0.714 241 K HN 0.647 nan 8.250 nan 0.000 0.448 242 E N 0.762 120.958 120.200 -0.006 0.000 2.017 242 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 242 E C 1.907 178.525 176.600 0.031 0.000 0.997 242 E CA 1.334 57.737 56.400 0.006 0.000 0.804 242 E CB -0.426 29.276 29.700 0.004 0.000 0.757 242 E HN 0.294 nan 8.360 nan 0.000 0.448 243 L N 0.205 121.459 121.223 0.051 0.000 2.083 243 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 243 L C 2.203 179.219 176.870 0.244 0.000 1.083 243 L CA 1.494 56.406 54.840 0.120 0.000 0.752 243 L CB -0.457 41.682 42.059 0.135 0.000 0.899 243 L HN 0.294 nan 8.230 nan 0.000 0.433 244 L N -0.703 120.574 121.223 0.091 0.000 2.131 244 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 244 L C 2.649 179.543 176.870 0.041 0.000 1.092 244 L CA 1.446 56.221 54.840 -0.109 0.000 0.759 244 L CB -0.703 41.171 42.059 -0.308 0.000 0.903 244 L HN 0.535 nan 8.230 nan 0.000 0.435 245 S N -0.788 114.936 115.700 0.039 0.000 2.469 245 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 245 S C 1.828 176.472 174.600 0.074 0.000 0.998 245 S CA 0.871 59.091 58.200 0.033 0.000 0.957 245 S CB -0.122 63.083 63.200 0.008 0.000 0.764 245 S HN 0.242 nan 8.310 nan 0.000 0.514 246 K N 0.135 120.613 120.400 0.130 0.000 2.400 246 K HA 0.398 4.717 4.320 -0.001 0.000 0.194 246 K C -0.103 176.556 176.600 0.098 0.000 1.033 246 K CA -0.294 56.044 56.287 0.086 0.000 1.021 246 K CB -0.306 32.217 32.500 0.039 0.000 0.808 246 K HN 0.348 nan 8.250 nan 0.000 0.505 247 F N 2.253 122.169 119.950 -0.056 0.000 2.545 247 F HA 0.001 4.527 4.527 -0.001 0.000 0.348 247 F C 0.991 176.746 175.800 -0.075 0.000 1.163 247 F CA -0.104 57.858 58.000 -0.063 0.000 1.331 247 F CB 0.280 39.240 39.000 -0.066 0.000 1.138 247 F HN -0.230 nan 8.300 nan 0.000 0.602 248 K N 1.731 122.161 120.400 0.049 0.000 2.485 248 K HA -0.020 4.299 4.320 -0.001 0.000 0.277 248 K C -0.283 176.309 176.600 -0.015 0.000 0.990 248 K CA -0.148 56.134 56.287 -0.009 0.000 0.994 248 K CB 0.331 32.796 32.500 -0.059 0.000 0.906 248 K HN 0.327 nan 8.250 nan 0.000 0.488 249 K N 0.919 121.286 120.400 -0.056 0.000 2.416 249 K HA 0.112 4.432 4.320 -0.001 0.000 0.283 249 K C 0.831 177.327 176.600 -0.174 0.000 1.037 249 K CA 0.437 56.670 56.287 -0.090 0.000 0.995 249 K CB 0.264 32.720 32.500 -0.074 0.000 0.938 249 K HN 0.811 nan 8.250 nan 0.000 0.475 250 G N 1.070 109.736 108.800 -0.224 0.000 2.176 250 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.252 250 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.252 250 G C 0.297 174.819 174.900 -0.631 0.000 1.024 250 G CA -0.017 44.851 45.100 -0.387 0.000 0.755 250 G HN 0.896 nan 8.290 nan 0.000 0.507 251 A N -0.396 122.195 122.820 -0.382 0.000 2.346 251 A HA 0.599 4.918 4.320 -0.001 0.000 0.252 251 A C 0.490 177.876 177.584 -0.330 0.000 1.089 251 A CA -0.028 51.824 52.037 -0.309 0.000 0.797 251 A CB 0.447 19.496 19.000 0.082 0.000 1.047 251 A HN 0.685 nan 8.150 nan 0.000 0.494 252 W N 0.540 121.851 121.300 0.018 0.000 2.573 252 W HA 0.534 5.194 4.660 -0.001 0.000 0.326 252 W C -0.967 175.564 176.519 0.020 0.000 1.049 252 W CA -0.595 56.746 57.345 -0.006 0.000 1.220 252 W CB 1.681 31.113 29.460 -0.047 0.000 1.373 252 W HN 0.504 nan 8.180 nan 0.000 0.507 253 L N 3.561 124.898 121.223 0.190 0.000 2.381 253 L HA 0.650 4.990 4.340 -0.001 0.000 0.274 253 L C -1.048 175.690 176.870 -0.220 0.000 0.988 253 L CA -0.723 54.177 54.840 0.100 0.000 0.824 253 L CB 1.615 43.797 42.059 0.206 0.000 1.263 253 L HN 0.110 nan 8.230 nan 0.000 0.410 254 V N 4.297 124.099 119.914 -0.187 0.000 2.555 254 V HA 0.632 4.752 4.120 -0.001 0.000 0.302 254 V C -0.740 175.209 176.094 -0.242 0.000 1.038 254 V CA -0.659 61.444 62.300 -0.328 0.000 0.887 254 V CB 1.872 33.582 31.823 -0.189 0.000 0.991 254 V HN 0.816 nan 8.190 nan 0.000 0.434 255 N N 2.015 120.527 118.700 -0.315 0.000 2.558 255 N HA 0.318 5.057 4.740 -0.001 0.000 0.285 255 N C -0.011 175.468 175.510 -0.052 0.000 1.112 255 N CA -0.041 52.950 53.050 -0.098 0.000 0.857 255 N CB 1.917 40.424 38.487 0.033 0.000 1.376 255 N HN 0.743 nan 8.380 nan 0.000 0.526 256 T N 0.138 114.691 114.554 -0.001 0.000 3.228 256 T HA 0.542 4.891 4.350 -0.001 0.000 0.278 256 T C 0.866 175.589 174.700 0.038 0.000 1.014 256 T CA 0.184 62.303 62.100 0.030 0.000 0.904 256 T CB 0.464 69.361 68.868 0.049 0.000 1.110 256 T HN 0.320 nan 8.240 nan 0.000 0.541 257 A N 2.109 124.953 122.820 0.039 0.000 2.383 257 A HA 0.695 5.015 4.320 -0.001 0.000 0.225 257 A C 0.629 178.226 177.584 0.022 0.000 1.946 257 A CA -0.090 51.969 52.037 0.038 0.000 0.739 257 A CB 0.467 19.495 19.000 0.047 0.000 1.405 257 A HN 0.330 nan 8.150 nan 0.000 0.548 258 R N -1.451 119.075 120.500 0.043 0.000 2.604 258 R HA 0.385 4.725 4.340 -0.001 0.000 0.281 258 R C 0.903 177.268 176.300 0.108 0.000 1.020 258 R CA 0.060 56.188 56.100 0.047 0.000 0.899 258 R CB 1.059 31.375 30.300 0.026 0.000 1.205 258 R HN 0.465 nan 8.270 nan 0.000 0.450 259 G N 1.245 110.137 108.800 0.154 0.000 2.440 259 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 259 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 259 G C 1.127 176.114 174.900 0.144 0.000 1.154 259 G CA 1.139 46.378 45.100 0.232 0.000 0.767 259 G HN 0.623 nan 8.290 nan 0.000 0.552 260 A N 0.435 123.257 122.820 0.003 0.000 2.125 260 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 260 A C 2.281 179.785 177.584 -0.134 0.000 1.156 260 A CA 0.833 52.701 52.037 -0.282 0.000 0.671 260 A CB -0.314 18.373 19.000 -0.521 0.000 0.794 260 A HN 0.428 nan 8.150 nan 0.000 0.459 261 I N -0.429 120.133 120.570 -0.013 0.000 2.454 261 I HA -0.212 3.958 4.170 -0.001 0.000 0.254 261 I C 0.594 176.750 176.117 0.065 0.000 1.156 261 I CA 0.101 61.413 61.300 0.020 0.000 1.433 261 I CB -0.455 37.574 38.000 0.047 0.000 1.082 261 I HN 0.266 nan 8.210 nan 0.000 0.432 262 C N 0.850 120.231 119.300 0.135 0.000 2.398 262 C HA 0.389 4.848 4.460 -0.001 0.000 0.364 262 C C 0.527 175.569 174.990 0.086 0.000 1.219 262 C CA -0.850 58.273 59.018 0.175 0.000 2.312 262 C CB 1.406 29.394 27.740 0.413 0.000 2.428 262 C HN -0.031 nan 8.230 nan 0.000 0.564 263 V N 3.332 123.284 119.914 0.062 0.000 2.385 263 V HA 0.310 4.429 4.120 -0.001 0.000 0.269 263 V C 1.083 177.217 176.094 0.067 0.000 1.043 263 V CA 0.367 62.677 62.300 0.016 0.000 0.906 263 V CB 0.568 32.387 31.823 -0.007 0.000 0.995 263 V HN 1.144 nan 8.190 nan 0.000 0.467 264 A N 4.075 126.882 122.820 -0.022 0.000 1.877 264 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 264 A C 2.000 179.649 177.584 0.108 0.000 1.186 264 A CA 1.174 53.165 52.037 -0.077 0.000 0.620 264 A CB -0.237 18.360 19.000 -0.672 0.000 0.822 264 A HN 0.762 nan 8.150 nan 0.000 0.443 265 E N 0.313 120.499 120.200 -0.022 0.000 2.204 265 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 265 E C 1.345 177.956 176.600 0.018 0.000 0.989 265 E CA 1.206 57.606 56.400 0.001 0.000 0.824 265 E CB -0.356 29.322 29.700 -0.037 0.000 0.756 265 E HN 0.571 nan 8.360 nan 0.000 0.477 266 D N 0.306 120.713 120.400 0.011 0.000 2.117 266 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 266 D C 2.133 178.400 176.300 -0.055 0.000 0.982 266 D CA 0.620 54.606 54.000 -0.023 0.000 0.828 266 D CB -0.230 40.553 40.800 -0.029 0.000 0.967 266 D HN 0.000 nan 8.370 nan 0.000 0.464 267 V N 1.368 121.264 119.914 -0.029 0.000 2.295 267 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 267 V C 2.510 178.507 176.094 -0.162 0.000 1.049 267 V CA 1.854 64.043 62.300 -0.184 0.000 1.024 267 V CB -0.859 30.732 31.823 -0.388 0.000 0.648 267 V HN 0.194 nan 8.190 nan 0.000 0.447 268 A N 0.036 122.857 122.820 0.002 0.000 1.883 268 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 268 A C 2.454 180.020 177.584 -0.029 0.000 1.186 268 A CA 2.305 54.352 52.037 0.016 0.000 0.624 268 A CB -0.914 18.160 19.000 0.123 0.000 0.822 268 A HN 0.589 nan 8.150 nan 0.000 0.444 269 A N -0.134 122.668 122.820 -0.031 0.000 1.883 269 A HA 0.080 4.400 4.320 -0.001 0.000 0.217 269 A C 2.535 180.073 177.584 -0.076 0.000 1.186 269 A CA 2.462 54.471 52.037 -0.046 0.000 0.624 269 A CB -1.128 17.846 19.000 -0.043 0.000 0.822 269 A HN 1.161 nan 8.150 nan 0.000 0.444 270 A N -0.899 121.854 122.820 -0.111 0.000 1.933 270 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 270 A C 2.133 179.630 177.584 -0.145 0.000 1.175 270 A CA 1.712 53.661 52.037 -0.147 0.000 0.628 270 A CB -0.546 18.323 19.000 -0.217 0.000 0.814 270 A HN 0.665 nan 8.150 nan 0.000 0.444 271 L N 0.000 121.141 121.223 -0.137 0.000 2.027 271 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 271 L C 2.130 178.946 176.870 -0.091 0.000 1.074 271 L CA 2.174 56.947 54.840 -0.111 0.000 0.745 271 L CB -0.604 41.398 42.059 -0.095 0.000 0.898 271 L HN 0.389 nan 8.230 nan 0.000 0.433 272 E N -0.600 119.556 120.200 -0.072 0.000 2.204 272 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 272 E C 2.202 178.756 176.600 -0.076 0.000 0.989 272 E CA 1.243 57.608 56.400 -0.060 0.000 0.824 272 E CB -0.163 29.516 29.700 -0.035 0.000 0.756 272 E HN 0.707 nan 8.360 nan 0.000 0.477 273 S N -0.995 114.654 115.700 -0.085 0.000 2.501 273 S HA 0.154 4.623 4.470 -0.001 0.000 0.220 273 S C 1.644 176.182 174.600 -0.103 0.000 0.997 273 S CA 0.866 59.015 58.200 -0.084 0.000 0.919 273 S CB 0.501 63.655 63.200 -0.076 0.000 0.778 273 S HN 0.291 nan 8.310 nan 0.000 0.523 274 G N 0.933 109.658 108.800 -0.125 0.000 2.175 274 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.244 274 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.244 274 G C 0.737 175.550 174.900 -0.145 0.000 0.982 274 G CA 0.660 45.673 45.100 -0.146 0.000 0.641 274 G HN 0.581 nan 8.290 nan 0.000 0.527 275 Q N 0.141 119.862 119.800 -0.132 0.000 2.084 275 Q HA 0.162 4.501 4.340 -0.001 0.000 0.202 275 Q C 1.260 177.160 176.000 -0.167 0.000 0.978 275 Q CA 1.399 57.122 55.803 -0.132 0.000 0.844 275 Q CB -0.122 28.537 28.738 -0.132 0.000 0.898 275 Q HN 0.638 nan 8.270 nan 0.000 0.426 276 L N 0.822 121.931 121.223 -0.190 0.000 2.317 276 L HA 0.413 4.753 4.340 -0.001 0.000 0.281 276 L C 0.972 177.720 176.870 -0.203 0.000 1.024 276 L CA -0.461 54.261 54.840 -0.198 0.000 0.810 276 L CB 1.457 43.413 42.059 -0.171 0.000 1.240 276 L HN 0.075 nan 8.230 nan 0.000 0.427 277 R N 1.582 121.897 120.500 -0.309 0.000 2.119 277 R HA 0.154 4.494 4.340 -0.001 0.000 0.222 277 R C 0.440 176.717 176.300 -0.038 0.000 1.088 277 R CA 0.815 56.751 56.100 -0.273 0.000 0.984 277 R CB 0.365 30.300 30.300 -0.608 0.000 0.884 277 R HN 0.833 nan 8.270 nan 0.000 0.447 278 G N -1.718 107.103 108.800 0.034 0.000 2.703 278 G HA2 0.361 4.321 3.960 -0.001 0.000 0.294 278 G HA3 0.361 4.321 3.960 -0.001 0.000 0.294 278 G C -2.339 172.666 174.900 0.175 0.000 1.451 278 G CA -0.534 44.689 45.100 0.205 0.000 0.869 278 G HN 0.102 nan 8.290 nan 0.000 0.516 279 Y N 0.153 120.427 120.300 -0.044 0.000 2.492 279 Y HA 0.731 5.280 4.550 -0.001 0.000 0.346 279 Y C 0.137 175.939 175.900 -0.165 0.000 0.997 279 Y CA 0.029 58.035 58.100 -0.158 0.000 1.025 279 Y CB 2.385 40.639 38.460 -0.343 0.000 1.263 279 Y HN 1.028 nan 8.280 nan 0.000 0.454 280 G N 1.256 109.582 108.800 -0.790 0.000 2.649 280 G HA2 0.661 4.620 3.960 -0.001 0.000 0.290 280 G HA3 0.661 4.620 3.960 -0.001 0.000 0.290 280 G C -0.890 173.660 174.900 -0.583 0.000 1.426 280 G CA -0.382 44.428 45.100 -0.483 0.000 0.794 280 G HN 1.486 nan 8.290 nan 0.000 0.483 281 G N -0.582 108.083 108.800 -0.224 0.000 2.369 281 G HA2 0.470 4.429 3.960 -0.001 0.000 0.295 281 G HA3 0.470 4.429 3.960 -0.001 0.000 0.295 281 G C -0.607 174.337 174.900 0.073 0.000 1.298 281 G CA 0.697 45.748 45.100 -0.081 0.000 0.940 281 G HN 1.330 nan 8.290 nan 0.000 0.536 282 D N -1.532 118.942 120.400 0.123 0.000 2.540 282 D HA 0.273 4.913 4.640 -0.001 0.000 0.229 282 D C 0.825 177.337 176.300 0.353 0.000 1.250 282 D CA 0.693 54.871 54.000 0.297 0.000 0.817 282 D CB 0.342 41.266 40.800 0.206 0.000 1.060 282 D HN 1.212 nan 8.370 nan 0.000 0.508 283 V N -2.565 117.417 119.914 0.114 0.000 2.581 283 V HA 0.887 5.006 4.120 -0.001 0.000 0.303 283 V C -1.319 174.832 176.094 0.095 0.000 1.041 283 V CA -0.745 61.635 62.300 0.133 0.000 0.907 283 V CB 1.467 33.305 31.823 0.025 0.000 0.994 283 V HN 0.023 nan 8.190 nan 0.000 0.442 284 W N 2.999 124.368 121.300 0.115 0.000 3.031 284 W HA 0.771 5.431 4.660 0.001 0.000 0.337 284 W C -1.184 175.362 176.519 0.046 0.000 1.187 284 W CA -0.847 56.503 57.345 0.008 0.000 1.166 284 W CB 2.061 31.425 29.460 -0.160 0.000 1.437 284 W HN 0.706 nan 8.180 nan 0.000 0.551 285 F N 4.713 124.704 119.950 0.068 0.000 2.562 285 F HA 0.587 5.114 4.527 -0.000 0.000 0.319 285 F C -2.191 173.687 175.800 0.130 0.000 1.154 285 F CA -2.432 55.610 58.000 0.070 0.000 0.931 285 F CB 1.287 40.289 39.000 0.003 0.000 1.198 285 F HN 0.023 nan 8.300 nan 0.000 0.444 286 P HA 0.107 nan 4.420 nan 0.000 0.271 286 P C -1.728 175.493 177.300 -0.132 0.000 1.233 286 P CA -0.208 62.555 63.100 -0.561 0.000 0.789 286 P CB 0.994 32.424 31.700 -0.451 0.000 0.951 287 Q N 0.777 120.525 119.800 -0.086 0.000 2.274 287 Q HA 0.384 4.724 4.340 -0.001 0.000 0.268 287 Q C -2.332 173.673 176.000 0.009 0.000 1.015 287 Q CA -1.825 53.984 55.803 0.010 0.000 0.775 287 Q CB 1.218 30.017 28.738 0.102 0.000 1.256 287 Q HN 0.332 nan 8.270 nan 0.000 0.442 288 P HA 0.109 nan 4.420 nan 0.000 0.266 288 P C -0.987 176.211 177.300 -0.170 0.000 1.195 288 P CA -0.164 62.883 63.100 -0.088 0.000 0.768 288 P CB 0.648 32.309 31.700 -0.065 0.000 0.838 289 A N 5.014 127.613 122.820 -0.369 0.000 2.524 289 A HA 0.350 4.670 4.320 -0.001 0.000 0.250 289 A C -1.866 175.582 177.584 -0.226 0.000 1.078 289 A CA -0.903 50.904 52.037 -0.384 0.000 0.761 289 A CB -1.146 17.228 19.000 -1.043 0.000 1.012 289 A HN 0.423 nan 8.150 nan 0.000 0.500 290 P HA 0.053 nan 4.420 nan 0.000 0.270 290 P C 0.703 177.983 177.300 -0.034 0.000 1.223 290 P CA -0.255 62.818 63.100 -0.046 0.000 0.785 290 P CB 0.534 32.226 31.700 -0.013 0.000 0.923 291 K N 0.978 121.359 120.400 -0.031 0.000 2.280 291 K HA -0.184 4.136 4.320 -0.001 0.000 0.202 291 K C 0.360 176.977 176.600 0.029 0.000 1.047 291 K CA 2.110 58.387 56.287 -0.017 0.000 0.942 291 K CB -0.614 31.877 32.500 -0.015 0.000 0.739 291 K HN 0.457 nan 8.250 nan 0.000 0.457 292 D N -1.128 119.295 120.400 0.039 0.000 2.360 292 D HA -0.076 4.563 4.640 -0.001 0.000 0.210 292 D C 0.440 176.794 176.300 0.091 0.000 1.047 292 D CA -0.462 53.569 54.000 0.052 0.000 0.854 292 D CB -0.169 40.640 40.800 0.015 0.000 0.936 292 D HN 0.156 nan 8.370 nan 0.000 0.514 293 H N 2.098 121.191 119.070 0.039 0.000 3.140 293 H HA -0.030 4.526 4.556 0.000 0.000 0.316 293 H C -1.182 174.252 175.328 0.177 0.000 0.986 293 H CA -0.501 55.603 56.048 0.093 0.000 1.397 293 H CB 1.195 31.060 29.762 0.172 0.000 1.377 293 H HN 0.031 nan 8.280 nan 0.000 0.585 294 P HA -0.160 nan 4.420 nan 0.000 0.220 294 P C 1.204 178.780 177.300 0.460 0.000 1.148 294 P CA 0.994 64.192 63.100 0.162 0.000 0.803 294 P CB -0.053 31.653 31.700 0.010 0.000 0.782 295 W N 1.085 122.673 121.300 0.481 0.000 2.525 295 W HA 0.066 4.724 4.660 -0.002 0.000 0.259 295 W C 2.406 179.155 176.519 0.384 0.000 1.253 295 W CA 0.218 57.755 57.345 0.321 0.000 1.262 295 W CB -1.198 28.305 29.460 0.072 0.000 1.122 295 W HN 0.053 nan 8.180 nan 0.000 0.607 296 R N -0.104 120.819 120.500 0.704 0.000 2.062 296 R HA -0.111 4.228 4.340 -0.001 0.000 0.231 296 R C 1.341 177.827 176.300 0.309 0.000 1.136 296 R CA 1.632 58.026 56.100 0.490 0.000 0.948 296 R CB -0.512 29.994 30.300 0.343 0.000 0.845 296 R HN 0.007 nan 8.270 nan 0.000 0.430 297 D N 0.501 121.051 120.400 0.250 0.000 2.354 297 D HA 0.007 4.647 4.640 -0.001 0.000 0.209 297 D C 0.680 177.067 176.300 0.145 0.000 1.015 297 D CA 0.214 54.314 54.000 0.167 0.000 0.867 297 D CB 0.060 40.937 40.800 0.127 0.000 0.933 297 D HN 0.247 nan 8.370 nan 0.000 0.520 298 M N 0.571 120.272 119.600 0.170 0.000 2.251 298 M HA 0.194 4.674 4.480 -0.001 0.000 0.343 298 M C -0.083 176.269 176.300 0.087 0.000 1.245 298 M CA 0.446 55.816 55.300 0.116 0.000 1.061 298 M CB 0.770 33.438 32.600 0.114 0.000 1.723 298 M HN -0.348 nan 8.290 nan 0.000 0.449 299 R N 2.259 122.793 120.500 0.057 0.000 2.799 299 R HA 0.473 4.813 4.340 -0.001 0.000 0.270 299 R C -0.800 175.510 176.300 0.017 0.000 1.010 299 R CA -0.893 55.237 56.100 0.051 0.000 0.916 299 R CB 1.076 31.413 30.300 0.061 0.000 1.228 299 R HN 0.980 nan 8.270 nan 0.000 0.469 300 N N -0.003 118.705 118.700 0.014 0.000 2.366 300 N HA 0.017 4.756 4.740 -0.001 0.000 0.277 300 N C 0.645 176.115 175.510 -0.067 0.000 1.275 300 N CA -0.352 52.672 53.050 -0.044 0.000 0.964 300 N CB 0.389 38.844 38.487 -0.054 0.000 1.167 300 N HN 0.558 nan 8.380 nan 0.000 0.568 301 K N -1.366 118.921 120.400 -0.187 0.000 2.360 301 K HA -0.138 4.181 4.320 -0.001 0.000 0.201 301 K C 0.641 177.177 176.600 -0.107 0.000 1.046 301 K CA 1.261 57.426 56.287 -0.204 0.000 0.945 301 K CB -0.479 31.824 32.500 -0.328 0.000 0.750 301 K HN 0.634 nan 8.250 nan 0.000 0.464 302 Y N 0.538 120.853 120.300 0.025 0.000 2.457 302 Y HA 0.189 4.738 4.550 -0.001 0.000 0.263 302 Y C 1.169 177.085 175.900 0.026 0.000 1.164 302 Y CA -0.299 57.816 58.100 0.026 0.000 1.274 302 Y CB 0.935 39.416 38.460 0.034 0.000 1.097 302 Y HN 0.370 nan 8.280 nan 0.000 0.523 303 G N 0.484 109.373 108.800 0.148 0.000 2.132 303 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.234 303 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.234 303 G C 0.117 175.079 174.900 0.104 0.000 0.989 303 G CA 0.111 45.273 45.100 0.104 0.000 0.676 303 G HN 0.599 nan 8.290 nan 0.000 0.522 304 A N -1.786 121.109 122.820 0.125 0.000 3.827 304 A HA 1.022 5.341 4.320 -0.001 0.000 0.199 304 A C 1.929 179.586 177.584 0.121 0.000 0.867 304 A CA 0.999 53.110 52.037 0.123 0.000 0.776 304 A CB -0.132 18.955 19.000 0.145 0.000 1.446 304 A HN 2.114 nan 8.150 nan 0.000 0.768 305 G N -0.224 108.663 108.800 0.146 0.000 2.153 305 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.252 305 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.252 305 G C -0.083 174.890 174.900 0.122 0.000 0.994 305 G CA 0.592 45.784 45.100 0.153 0.000 0.698 305 G HN 1.027 nan 8.290 nan 0.000 0.521 306 N N 0.056 118.825 118.700 0.114 0.000 2.483 306 N HA 0.628 5.367 4.740 -0.001 0.000 0.267 306 N C 0.152 175.729 175.510 0.112 0.000 0.998 306 N CA 0.219 53.334 53.050 0.109 0.000 0.918 306 N CB 1.317 39.876 38.487 0.121 0.000 1.215 306 N HN 0.616 nan 8.380 nan 0.000 0.500 307 A N 4.572 127.440 122.820 0.080 0.000 2.911 307 A HA 0.314 4.634 4.320 -0.001 0.000 0.304 307 A C 0.159 177.799 177.584 0.095 0.000 1.144 307 A CA -0.484 51.601 52.037 0.080 0.000 0.988 307 A CB -0.127 18.889 19.000 0.026 0.000 1.141 307 A HN 0.517 nan 8.150 nan 0.000 0.552 308 M N 1.552 121.244 119.600 0.154 0.000 2.242 308 M HA 0.330 4.809 4.480 -0.001 0.000 0.344 308 M C 0.673 177.199 176.300 0.376 0.000 1.140 308 M CA 0.486 55.924 55.300 0.229 0.000 1.160 308 M CB 0.546 33.326 32.600 0.299 0.000 1.491 308 M HN 0.597 nan 8.290 nan 0.000 0.459 309 T N 0.580 115.429 114.554 0.492 0.000 2.901 309 T HA 0.793 5.142 4.350 -0.001 0.000 0.293 309 T C -2.852 172.269 174.700 0.702 0.000 1.084 309 T CA -1.920 60.512 62.100 0.553 0.000 1.008 309 T CB 1.931 71.194 68.868 0.658 0.000 1.170 309 T HN 0.278 nan 8.240 nan 0.000 0.509 310 P HA 0.184 nan 4.420 nan 0.000 0.273 310 P C -0.701 176.949 177.300 0.583 0.000 1.250 310 P CA -0.259 63.069 63.100 0.380 0.000 0.793 310 P CB 0.040 31.816 31.700 0.127 0.000 1.011 311 H N 1.041 120.352 119.070 0.401 0.000 3.157 311 H HA 0.133 4.690 4.556 0.002 0.000 0.260 311 H C -0.132 175.509 175.328 0.522 0.000 1.232 311 H CA 0.037 56.340 56.048 0.424 0.000 1.488 311 H CB -1.022 28.951 29.762 0.353 0.000 1.548 311 H HN 0.476 nan 8.280 nan 0.000 0.487 312 Y N 1.750 122.138 120.300 0.145 0.000 2.729 312 Y HA 0.145 4.695 4.550 -0.000 0.000 0.266 312 Y C 1.653 177.501 175.900 -0.087 0.000 1.064 312 Y CA 0.326 58.399 58.100 -0.045 0.000 1.251 312 Y CB -0.371 38.055 38.460 -0.057 0.000 1.379 312 Y HN 0.431 nan 8.280 nan 0.000 0.569 313 S N 0.531 115.834 115.700 -0.661 0.000 2.370 313 S HA -0.091 4.378 4.470 -0.001 0.000 0.226 313 S C 1.828 176.286 174.600 -0.238 0.000 1.033 313 S CA 1.387 59.110 58.200 -0.795 0.000 1.011 313 S CB -1.093 61.576 63.200 -0.884 0.000 0.852 313 S HN 0.639 nan 8.310 nan 0.000 0.457 314 G N -0.445 108.401 108.800 0.077 0.000 3.314 314 G HA2 0.282 4.241 3.960 -0.001 0.000 0.238 314 G HA3 0.282 4.241 3.960 -0.001 0.000 0.238 314 G C 0.617 175.608 174.900 0.153 0.000 1.184 314 G CA 0.473 45.724 45.100 0.253 0.000 0.806 314 G HN 0.525 nan 8.290 nan 0.000 0.536 315 T N 0.970 115.390 114.554 -0.223 0.000 3.339 315 T HA 0.237 4.586 4.350 -0.001 0.000 0.292 315 T C 1.231 175.837 174.700 -0.157 0.000 1.012 315 T CA 0.239 62.118 62.100 -0.368 0.000 0.937 315 T CB -0.527 67.672 68.868 -1.115 0.000 1.164 315 T HN 0.354 nan 8.240 nan 0.000 0.509 316 T N 0.008 114.514 114.554 -0.080 0.000 2.791 316 T HA 0.165 4.515 4.350 -0.001 0.000 0.323 316 T C 1.722 176.386 174.700 -0.061 0.000 1.082 316 T CA -0.407 61.682 62.100 -0.019 0.000 1.084 316 T CB 0.389 69.251 68.868 -0.009 0.000 0.992 316 T HN 0.231 nan 8.240 nan 0.000 0.547 317 L N 0.335 121.537 121.223 -0.034 0.000 2.131 317 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 317 L C 2.540 179.385 176.870 -0.042 0.000 1.092 317 L CA 1.349 56.166 54.840 -0.039 0.000 0.759 317 L CB -0.586 41.452 42.059 -0.036 0.000 0.903 317 L HN 0.709 nan 8.230 nan 0.000 0.435 318 D N 0.301 120.667 120.400 -0.056 0.000 2.117 318 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 318 D C 2.249 178.455 176.300 -0.156 0.000 0.982 318 D CA 1.473 55.431 54.000 -0.070 0.000 0.828 318 D CB 0.092 40.860 40.800 -0.052 0.000 0.967 318 D HN 0.306 nan 8.370 nan 0.000 0.464 319 A N 1.051 123.729 122.820 -0.236 0.000 1.898 319 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 319 A C 2.128 179.238 177.584 -0.790 0.000 1.181 319 A CA 1.237 52.958 52.037 -0.527 0.000 0.620 319 A CB -0.591 18.121 19.000 -0.479 0.000 0.819 319 A HN 0.191 nan 8.150 nan 0.000 0.442 320 Q N -0.911 118.661 119.800 -0.380 0.000 2.135 320 Q HA -0.142 4.197 4.340 -0.001 0.000 0.204 320 Q C 2.140 178.153 176.000 0.021 0.000 0.981 320 Q CA 1.829 57.569 55.803 -0.105 0.000 0.856 320 Q CB -0.460 28.319 28.738 0.067 0.000 0.902 320 Q HN 0.653 nan 8.270 nan 0.000 0.425 321 T N 0.750 115.321 114.554 0.027 0.000 2.708 321 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 321 T C 1.734 176.383 174.700 -0.085 0.000 1.037 321 T CA 1.171 63.282 62.100 0.019 0.000 1.146 321 T CB -0.111 68.797 68.868 0.066 0.000 0.865 321 T HN 0.271 nan 8.240 nan 0.000 0.435 322 R N -0.200 120.218 120.500 -0.135 0.000 2.096 322 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 322 R C 2.338 178.650 176.300 0.020 0.000 1.127 322 R CA 1.448 57.490 56.100 -0.097 0.000 0.968 322 R CB -0.466 29.755 30.300 -0.132 0.000 0.861 322 R HN 0.575 nan 8.270 nan 0.000 0.440 323 Y N 0.287 120.589 120.300 0.002 0.000 2.200 323 Y HA -0.193 4.354 4.550 -0.005 0.000 0.290 323 Y C 2.697 178.576 175.900 -0.035 0.000 1.137 323 Y CA 0.254 58.357 58.100 0.004 0.000 1.163 323 Y CB -0.166 38.312 38.460 0.030 0.000 0.988 323 Y HN 0.159 nan 8.280 nan 0.000 0.518 324 A N 0.053 122.922 122.820 0.081 0.000 1.873 324 A HA -0.268 4.051 4.320 -0.001 0.000 0.215 324 A C 2.045 179.556 177.584 -0.121 0.000 1.186 324 A CA 1.858 53.852 52.037 -0.071 0.000 0.616 324 A CB -0.768 18.052 19.000 -0.299 0.000 0.823 324 A HN 0.394 nan 8.150 nan 0.000 0.442 325 Q N 0.033 119.753 119.800 -0.134 0.000 2.084 325 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 325 Q C 1.920 177.873 176.000 -0.078 0.000 0.978 325 Q CA 2.279 58.001 55.803 -0.135 0.000 0.844 325 Q CB -1.034 27.635 28.738 -0.114 0.000 0.898 325 Q HN 0.493 nan 8.270 nan 0.000 0.426 326 G N -1.240 107.553 108.800 -0.010 0.000 2.432 326 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 326 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 326 G C 1.403 176.314 174.900 0.019 0.000 1.135 326 G CA 1.199 46.314 45.100 0.025 0.000 0.767 326 G HN 0.438 nan 8.290 nan 0.000 0.550 327 T N 0.783 115.344 114.554 0.011 0.000 2.737 327 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 327 T C 2.578 177.280 174.700 0.004 0.000 1.038 327 T CA 1.130 63.237 62.100 0.011 0.000 1.144 327 T CB -0.243 68.636 68.868 0.019 0.000 0.866 327 T HN 0.055 nan 8.240 nan 0.000 0.434 328 V N 2.705 122.572 119.914 -0.078 0.000 2.287 328 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 328 V C 2.455 178.484 176.094 -0.108 0.000 1.053 328 V CA 1.618 63.784 62.300 -0.223 0.000 1.027 328 V CB -0.666 30.854 31.823 -0.505 0.000 0.646 328 V HN 0.449 nan 8.190 nan 0.000 0.447 329 N N 0.212 118.873 118.700 -0.065 0.000 2.069 329 N HA -0.124 4.616 4.740 -0.001 0.000 0.191 329 N C 1.769 177.339 175.510 0.099 0.000 1.031 329 N CA 1.735 54.791 53.050 0.010 0.000 0.852 329 N CB -0.437 38.058 38.487 0.013 0.000 1.018 329 N HN 0.441 nan 8.380 nan 0.000 0.423 330 I N 1.035 121.675 120.570 0.117 0.000 2.163 330 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 330 I C 2.126 178.358 176.117 0.190 0.000 1.085 330 I CA 0.954 62.380 61.300 0.210 0.000 1.347 330 I CB -0.274 37.782 38.000 0.092 0.000 1.044 330 I HN 0.075 nan 8.210 nan 0.000 0.408 331 L N 0.187 121.457 121.223 0.078 0.000 2.046 331 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 331 L C 2.620 179.455 176.870 -0.059 0.000 1.077 331 L CA 1.395 56.161 54.840 -0.122 0.000 0.747 331 L CB -0.575 41.520 42.059 0.059 0.000 0.896 331 L HN 0.257 nan 8.230 nan 0.000 0.432 332 E N 0.269 120.667 120.200 0.331 0.000 2.051 332 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 332 E C 2.183 178.867 176.600 0.139 0.000 0.991 332 E CA 1.799 58.429 56.400 0.384 0.000 0.799 332 E CB -0.078 29.824 29.700 0.337 0.000 0.748 332 E HN 0.238 nan 8.360 nan 0.000 0.449 333 S N -0.465 115.273 115.700 0.063 0.000 2.370 333 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 333 S C 1.592 176.057 174.600 -0.225 0.000 1.033 333 S CA 1.267 59.393 58.200 -0.123 0.000 1.011 333 S CB -0.525 62.565 63.200 -0.183 0.000 0.852 333 S HN 0.446 nan 8.310 nan 0.000 0.457 334 F N 1.164 121.021 119.950 -0.155 0.000 2.098 334 F HA 0.059 4.587 4.527 0.000 0.000 0.294 334 F C 1.774 177.491 175.800 -0.139 0.000 1.107 334 F CA 1.193 59.138 58.000 -0.090 0.000 1.234 334 F CB -0.444 38.540 39.000 -0.026 0.000 1.002 334 F HN 0.170 nan 8.300 nan 0.000 0.472 335 F N 0.422 120.436 119.950 0.106 0.000 2.171 335 F HA -0.228 4.297 4.527 -0.003 0.000 0.300 335 F C 2.582 178.286 175.800 -0.161 0.000 1.090 335 F CA 1.223 59.217 58.000 -0.009 0.000 1.293 335 F CB -0.843 38.212 39.000 0.091 0.000 1.013 335 F HN 0.084 nan 8.300 nan 0.000 0.486 336 T N -2.942 111.610 114.554 -0.003 0.000 3.085 336 T HA 0.191 4.541 4.350 -0.001 0.000 0.263 336 T C 1.800 176.311 174.700 -0.314 0.000 1.127 336 T CA 0.656 62.690 62.100 -0.110 0.000 1.103 336 T CB -0.161 68.653 68.868 -0.090 0.000 0.921 336 T HN 0.475 nan 8.240 nan 0.000 0.510 337 G N 1.609 110.023 108.800 -0.643 0.000 2.168 337 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.263 337 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.263 337 G C 0.825 175.113 174.900 -1.019 0.000 0.977 337 G CA 0.688 45.155 45.100 -1.054 0.000 0.659 337 G HN 0.579 nan 8.290 nan 0.000 0.533 338 K N -0.818 119.148 120.400 -0.723 0.000 2.103 338 K HA 0.223 4.543 4.320 -0.001 0.000 0.204 338 K C 1.162 177.517 176.600 -0.408 0.000 1.052 338 K CA 0.731 56.763 56.287 -0.424 0.000 0.945 338 K CB -0.205 32.139 32.500 -0.260 0.000 0.722 338 K HN 0.624 nan 8.250 nan 0.000 0.443 339 F N 1.783 121.529 119.950 -0.341 0.000 3.079 339 F HA -0.205 4.321 4.527 -0.002 0.000 0.274 339 F C -0.022 175.413 175.800 -0.609 0.000 0.940 339 F CA 0.532 58.134 58.000 -0.662 0.000 0.932 339 F CB -1.895 36.893 39.000 -0.354 0.000 0.891 339 F HN 0.272 nan 8.300 nan 0.000 0.722 340 D N 0.030 120.234 120.400 -0.325 0.000 3.085 340 D HA 0.037 4.676 4.640 -0.001 0.000 0.243 340 D C 0.087 176.345 176.300 -0.069 0.000 1.232 340 D CA -0.216 53.704 54.000 -0.134 0.000 0.913 340 D CB -0.648 40.103 40.800 -0.082 0.000 1.108 340 D HN 0.433 nan 8.370 nan 0.000 0.468 341 Y N 0.621 120.983 120.300 0.103 0.000 2.578 341 Y HA 0.053 4.602 4.550 -0.002 0.000 0.339 341 Y C 1.662 177.596 175.900 0.056 0.000 1.231 341 Y CA -0.650 57.498 58.100 0.080 0.000 1.461 341 Y CB 0.661 39.175 38.460 0.090 0.000 1.323 341 Y HN -0.229 nan 8.280 nan 0.000 0.590 342 R N 3.900 124.529 120.500 0.215 0.000 2.502 342 R HA -0.034 4.305 4.340 -0.001 0.000 0.292 342 R C -1.821 174.555 176.300 0.126 0.000 0.998 342 R CA -1.120 55.058 56.100 0.130 0.000 1.056 342 R CB -0.049 30.308 30.300 0.095 0.000 0.939 342 R HN 0.476 nan 8.270 nan 0.000 0.411 343 P HA -0.260 nan 4.420 nan 0.000 0.216 343 P C 1.176 178.514 177.300 0.063 0.000 1.153 343 P CA 1.222 64.373 63.100 0.084 0.000 0.858 343 P CB 0.105 31.843 31.700 0.063 0.000 0.789 344 Q N -0.543 119.288 119.800 0.053 0.000 2.364 344 Q HA -0.173 4.167 4.340 -0.001 0.000 0.209 344 Q C 0.784 176.805 176.000 0.035 0.000 0.977 344 Q CA 1.581 57.409 55.803 0.042 0.000 0.885 344 Q CB -1.083 27.679 28.738 0.039 0.000 0.941 344 Q HN 0.250 nan 8.270 nan 0.000 0.464 345 D N 1.069 121.491 120.400 0.036 0.000 2.277 345 D HA 0.152 4.792 4.640 -0.001 0.000 0.208 345 D C 0.403 176.678 176.300 -0.043 0.000 0.962 345 D CA 0.235 54.239 54.000 0.006 0.000 0.865 345 D CB 0.164 40.974 40.800 0.017 0.000 0.939 345 D HN 0.306 nan 8.370 nan 0.000 0.510 346 I N 1.588 122.140 120.570 -0.030 0.000 2.436 346 I HA 0.037 4.206 4.170 -0.001 0.000 0.289 346 I C 1.379 177.478 176.117 -0.030 0.000 1.083 346 I CA -0.141 61.118 61.300 -0.069 0.000 1.372 346 I CB 1.024 39.013 38.000 -0.018 0.000 1.408 346 I HN -0.162 nan 8.210 nan 0.000 0.516 347 I N 6.158 126.691 120.570 -0.061 0.000 2.522 347 I HA 0.067 4.237 4.170 -0.001 0.000 0.240 347 I C 0.417 176.502 176.117 -0.054 0.000 1.078 347 I CA 0.728 62.022 61.300 -0.010 0.000 1.422 347 I CB 0.112 38.096 38.000 -0.026 0.000 1.188 347 I HN 0.355 nan 8.210 nan 0.000 0.442 348 L N 1.313 122.443 121.223 -0.155 0.000 2.362 348 L HA 0.492 4.831 4.340 -0.001 0.000 0.271 348 L C -1.166 175.606 176.870 -0.163 0.000 1.002 348 L CA -0.721 53.984 54.840 -0.225 0.000 0.818 348 L CB 2.691 44.560 42.059 -0.316 0.000 1.298 348 L HN 0.032 nan 8.230 nan 0.000 0.420 349 L N 3.017 124.165 121.223 -0.125 0.000 2.316 349 L HA 0.422 4.761 4.340 -0.001 0.000 0.280 349 L C 0.044 176.858 176.870 -0.094 0.000 1.006 349 L CA 0.147 54.940 54.840 -0.079 0.000 0.836 349 L CB 0.546 42.597 42.059 -0.013 0.000 1.221 349 L HN 0.649 nan 8.230 nan 0.000 0.418 350 N N 4.298 122.939 118.700 -0.098 0.000 2.714 350 N HA -0.223 4.516 4.740 -0.001 0.000 0.252 350 N C 0.956 176.399 175.510 -0.112 0.000 1.014 350 N CA 0.851 53.842 53.050 -0.099 0.000 0.735 350 N CB -0.900 37.526 38.487 -0.102 0.000 0.924 350 N HN 1.190 nan 8.380 nan 0.000 0.540 351 G N -1.273 107.439 108.800 -0.146 0.000 2.199 351 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.254 351 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.254 351 G C -0.189 174.572 174.900 -0.232 0.000 0.982 351 G CA 0.565 45.554 45.100 -0.185 0.000 0.632 351 G HN 0.548 nan 8.290 nan 0.000 0.529 352 E N -0.384 119.701 120.200 -0.191 0.000 2.202 352 E HA 0.584 4.933 4.350 -0.001 0.000 0.272 352 E C -0.223 176.269 176.600 -0.180 0.000 0.951 352 E CA -0.909 55.395 56.400 -0.160 0.000 0.813 352 E CB 1.196 30.858 29.700 -0.064 0.000 1.151 352 E HN 0.340 nan 8.360 nan 0.000 0.398 353 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 353 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 353 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 353 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758