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 2p6a_1_C DATA FIRST_RESID 1 DATA SEQUENCE GNcWLRQAKN GRcQVLYKTE LSKEEccSTG RLSTSWTEED VNDNTLFKWM DATA SEQUENCE IFNGGAPNcI PcKETcENVD cGPXXKcRMN KKNKPRcVcA PDcSNXXXKG DATA SEQUENCE PVcGLDGKTY RNEcALLKAR cKEQPELEVQ YQGRcKKTcR DVFcPGSSTc DATA SEQUENCE VVDQTNNAYc VTcNRIcPEP XSSEQYLcGN DGVTYSSAcH LRKATcLLGR DATA SEQUENCE SIGLAYEGKc IKAKScEDIQ CTGGKKcLWD FKVGRGRCSL cDELcPDXXS DATA SEQUENCE DEPVCASDNA TYASEcAMKE AAcSSGVLLE VKHSGSCNSI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.772 174.900 -0.213 0.000 0.946 1 G CA 0.000 44.979 45.100 -0.202 0.000 0.502 2 N N -1.095 117.303 118.700 -0.503 0.000 2.312 2 N HA 0.627 5.367 4.740 0.001 0.000 0.296 2 N C -1.572 173.766 175.510 -0.286 0.000 1.193 2 N CA -0.243 52.617 53.050 -0.316 0.000 0.773 2 N CB 1.994 40.347 38.487 -0.223 0.000 1.435 2 N HN 0.637 nan 8.380 nan 0.000 0.484 3 c N 1.657 120.064 118.600 -0.323 0.000 2.369 3 c HA 0.762 5.333 4.570 0.001 0.000 0.322 3 c C -1.366 172.629 174.090 -0.159 0.000 1.258 3 c CA -0.580 55.723 56.329 -0.043 0.000 1.487 3 c CB -1.128 41.337 42.510 -0.074 0.000 2.165 3 c HN 0.736 nan 8.230 nan 0.000 0.483 4 W N 4.901 126.412 121.300 0.351 0.000 2.929 4 W HA 0.606 5.267 4.660 0.001 0.000 0.345 4 W C 0.283 176.939 176.519 0.229 0.000 1.151 4 W CA -0.888 56.636 57.345 0.298 0.000 1.111 4 W CB 0.605 30.166 29.460 0.168 0.000 1.449 4 W HN 0.211 nan 8.180 nan 0.000 0.572 5 L N 0.859 122.289 121.223 0.345 0.000 2.642 5 L HA 0.319 4.660 4.340 0.001 0.000 0.233 5 L C 0.313 177.255 176.870 0.120 0.000 1.077 5 L CA 0.618 55.534 54.840 0.126 0.000 0.879 5 L CB -0.453 41.560 42.059 -0.077 0.000 1.151 5 L HN 0.550 nan 8.230 nan 0.000 0.495 6 R N 0.949 121.543 120.500 0.157 0.000 2.621 6 R HA 0.427 4.768 4.340 0.001 0.000 0.284 6 R C -1.186 175.150 176.300 0.060 0.000 0.998 6 R CA -0.484 55.669 56.100 0.088 0.000 0.895 6 R CB 1.591 31.928 30.300 0.062 0.000 1.195 6 R HN 0.050 nan 8.270 nan 0.000 0.450 7 Q N 2.907 122.720 119.800 0.023 0.000 2.278 7 Q HA 0.572 4.913 4.340 0.001 0.000 0.257 7 Q C -0.627 175.356 176.000 -0.028 0.000 0.928 7 Q CA -0.663 55.124 55.803 -0.025 0.000 0.932 7 Q CB 1.978 30.701 28.738 -0.025 0.000 1.221 7 Q HN 0.650 nan 8.270 nan 0.000 0.434 8 A N 2.361 125.151 122.820 -0.051 0.000 2.445 8 A HA 0.404 4.725 4.320 0.001 0.000 0.242 8 A C 1.571 179.134 177.584 -0.034 0.000 1.075 8 A CA 0.131 52.144 52.037 -0.039 0.000 0.777 8 A CB -0.267 18.703 19.000 -0.050 0.000 1.013 8 A HN 1.086 nan 8.150 nan 0.000 0.493 9 K N 1.621 122.007 120.400 -0.023 0.000 2.162 9 K HA -0.341 3.980 4.320 0.001 0.000 0.219 9 K C 1.169 177.752 176.600 -0.028 0.000 1.038 9 K CA 3.132 59.406 56.287 -0.021 0.000 0.946 9 K CB -1.704 30.785 32.500 -0.018 0.000 0.783 9 K HN 1.310 nan 8.250 nan 0.000 0.470 10 N N -1.386 117.292 118.700 -0.037 0.000 2.268 10 N HA 0.356 5.097 4.740 0.001 0.000 0.204 10 N C 0.934 176.410 175.510 -0.058 0.000 1.124 10 N CA 0.759 53.783 53.050 -0.043 0.000 0.838 10 N CB 0.879 39.340 38.487 -0.044 0.000 0.994 10 N HN 0.939 nan 8.380 nan 0.000 0.489 11 G N 0.675 109.438 108.800 -0.062 0.000 2.513 11 G HA2 -0.200 3.761 3.960 0.001 0.000 0.227 11 G HA3 -0.200 3.761 3.960 0.001 0.000 0.227 11 G C -1.216 173.610 174.900 -0.124 0.000 1.176 11 G CA -0.513 44.537 45.100 -0.084 0.000 0.967 11 G HN 0.459 nan 8.290 nan 0.000 0.587 12 R N -1.410 118.987 120.500 -0.172 0.000 1.419 12 R HA -0.143 4.198 4.340 0.001 0.000 0.389 12 R C 0.466 176.577 176.300 -0.315 0.000 1.325 12 R CA 0.719 56.663 56.100 -0.259 0.000 1.319 12 R CB -2.142 28.026 30.300 -0.221 0.000 3.680 12 R HN 1.363 nan 8.270 nan 0.000 0.474 13 c N 3.638 121.919 118.600 -0.533 0.000 2.662 13 c HA 0.271 4.842 4.570 0.001 0.000 0.420 13 c C 1.130 174.820 174.090 -0.668 0.000 1.314 13 c CA -0.043 55.856 56.329 -0.716 0.000 1.963 13 c CB 0.267 41.797 42.510 -1.633 0.000 2.686 13 c HN 0.621 nan 8.230 nan 0.000 0.609 14 Q N 0.917 120.606 119.800 -0.186 0.000 2.416 14 Q HA 0.666 5.007 4.340 0.001 0.000 0.281 14 Q C -1.189 175.091 176.000 0.467 0.000 1.067 14 Q CA -0.820 55.064 55.803 0.134 0.000 0.809 14 Q CB 1.607 30.376 28.738 0.051 0.000 1.418 14 Q HN 0.679 nan 8.270 nan 0.000 0.411 15 V N -0.260 119.986 119.914 0.553 0.000 5.738 15 V HA -0.199 3.921 4.120 0.001 0.000 0.352 15 V C -0.495 175.784 176.094 0.308 0.000 0.534 15 V CA 0.453 62.957 62.300 0.339 0.000 1.243 15 V CB -1.943 29.975 31.823 0.159 0.000 1.437 15 V HN 0.872 nan 8.190 nan 0.000 0.537 16 L N 4.124 125.407 121.223 0.099 0.000 2.360 16 L HA 0.900 5.241 4.340 0.001 0.000 0.271 16 L C 0.721 177.593 176.870 0.004 0.000 1.057 16 L CA -0.123 54.489 54.840 -0.381 0.000 0.803 16 L CB 1.669 42.923 42.059 -1.341 0.000 1.207 16 L HN 0.709 nan 8.230 nan 0.000 0.445 17 Y N 0.838 120.964 120.300 -0.290 0.000 2.690 17 Y HA 0.433 4.983 4.550 0.001 0.000 0.306 17 Y C -0.734 175.088 175.900 -0.130 0.000 0.927 17 Y CA -0.988 57.022 58.100 -0.149 0.000 1.039 17 Y CB -0.336 38.078 38.460 -0.076 0.000 1.437 17 Y HN 0.428 nan 8.280 nan 0.000 0.585 18 K N 2.268 122.185 120.400 -0.805 0.000 2.572 18 K HA 0.464 4.785 4.320 0.001 0.000 0.244 18 K C -0.855 175.530 176.600 -0.358 0.000 0.965 18 K CA -0.291 55.654 56.287 -0.570 0.000 0.943 18 K CB 1.335 33.438 32.500 -0.663 0.000 1.154 18 K HN 0.256 nan 8.250 nan 0.000 0.447 19 T N 2.871 117.278 114.554 -0.244 0.000 2.909 19 T HA 0.308 4.659 4.350 0.001 0.000 0.286 19 T C -0.912 173.725 174.700 -0.104 0.000 1.002 19 T CA 0.011 62.006 62.100 -0.175 0.000 1.074 19 T CB 0.238 69.024 68.868 -0.138 0.000 0.984 19 T HN 0.754 nan 8.240 nan 0.000 0.495 20 E N 1.842 122.001 120.200 -0.069 0.000 2.987 20 E HA -0.097 4.253 4.350 0.001 0.000 0.173 20 E C -1.148 175.458 176.600 0.009 0.000 1.485 20 E CA -0.104 56.282 56.400 -0.023 0.000 0.733 20 E CB -0.991 28.693 29.700 -0.027 0.000 1.105 20 E HN 0.422 nan 8.360 nan 0.000 0.390 21 L N 1.795 123.062 121.223 0.074 0.000 2.969 21 L HA 0.132 4.472 4.340 0.001 0.000 0.250 21 L C -0.055 177.045 176.870 0.383 0.000 0.953 21 L CA -0.090 54.834 54.840 0.140 0.000 1.066 21 L CB 1.676 43.773 42.059 0.065 0.000 1.497 21 L HN 0.275 nan 8.230 nan 0.000 0.512 22 S N 2.866 118.757 115.700 0.318 0.000 2.587 22 S HA 0.113 4.583 4.470 0.001 0.000 0.260 22 S C 1.121 175.776 174.600 0.091 0.000 1.353 22 S CA -0.131 58.316 58.200 0.412 0.000 0.995 22 S CB 1.469 64.758 63.200 0.149 0.000 0.912 22 S HN 0.695 nan 8.310 nan 0.000 0.568 23 K N 1.315 121.235 120.400 -0.800 0.000 1.980 23 K HA -0.096 4.225 4.320 0.001 0.000 0.208 23 K C 1.614 177.722 176.600 -0.821 0.000 1.043 23 K CA 1.365 56.464 56.287 -1.979 0.000 0.938 23 K CB -0.418 30.820 32.500 -2.103 0.000 0.724 23 K HN 0.654 nan 8.250 nan 0.000 0.438 24 E N 0.636 120.547 120.200 -0.482 0.000 2.273 24 E HA -0.217 4.133 4.350 0.001 0.000 0.198 24 E C 1.892 178.379 176.600 -0.188 0.000 1.002 24 E CA 1.204 57.443 56.400 -0.268 0.000 0.828 24 E CB 0.022 29.621 29.700 -0.168 0.000 0.747 24 E HN 0.456 nan 8.360 nan 0.000 0.491 25 E N 0.152 120.250 120.200 -0.171 0.000 2.007 25 E HA -0.193 4.157 4.350 0.001 0.000 0.194 25 E C 2.112 178.669 176.600 -0.072 0.000 0.999 25 E CA 1.338 57.690 56.400 -0.080 0.000 0.811 25 E CB -0.233 29.455 29.700 -0.020 0.000 0.762 25 E HN 0.258 nan 8.360 nan 0.000 0.450 26 c N 0.165 118.713 118.600 -0.085 0.000 2.511 26 c HA 0.077 4.648 4.570 0.001 0.000 0.277 26 c C 2.301 176.365 174.090 -0.044 0.000 1.451 26 c CA -0.046 56.281 56.329 -0.003 0.000 1.735 26 c CB -1.407 41.206 42.510 0.171 0.000 1.704 26 c HN 0.553 nan 8.230 nan 0.000 0.571 27 c N 0.840 119.354 118.600 -0.143 0.000 3.065 27 c HA 0.175 4.745 4.570 0.001 0.000 0.285 27 c C 2.895 176.949 174.090 -0.059 0.000 1.257 27 c CA 0.922 57.186 56.329 -0.109 0.000 1.691 27 c CB -1.217 41.174 42.510 -0.198 0.000 2.089 27 c HN 0.831 nan 8.230 nan 0.000 0.630 28 S N 0.626 116.294 115.700 -0.054 0.000 2.387 28 S HA -0.112 4.358 4.470 0.001 0.000 0.230 28 S C 0.932 175.526 174.600 -0.010 0.000 1.035 28 S CA 1.686 59.867 58.200 -0.033 0.000 1.014 28 S CB -1.098 62.086 63.200 -0.027 0.000 0.836 28 S HN 0.636 nan 8.310 nan 0.000 0.466 29 T N 1.213 115.772 114.554 0.008 0.000 2.748 29 T HA 0.477 4.827 4.350 0.001 0.000 0.304 29 T C 1.385 176.095 174.700 0.018 0.000 1.041 29 T CA 0.161 62.273 62.100 0.020 0.000 1.033 29 T CB 0.815 69.708 68.868 0.042 0.000 0.995 29 T HN 0.425 nan 8.240 nan 0.000 0.536 30 G N -0.016 108.795 108.800 0.018 0.000 3.020 30 G HA2 0.065 4.026 3.960 0.001 0.000 0.217 30 G HA3 0.065 4.026 3.960 0.001 0.000 0.217 30 G C 0.338 175.249 174.900 0.017 0.000 1.144 30 G CA -0.532 44.576 45.100 0.014 0.000 0.760 30 G HN 0.683 nan 8.290 nan 0.000 0.548 31 R N 1.253 121.767 120.500 0.024 0.000 2.291 31 R HA 0.467 4.808 4.340 0.001 0.000 0.333 31 R C 0.500 176.819 176.300 0.031 0.000 1.082 31 R CA -0.520 55.594 56.100 0.024 0.000 0.948 31 R CB 0.256 30.572 30.300 0.025 0.000 1.009 31 R HN 0.269 nan 8.270 nan 0.000 0.460 32 L N 0.381 121.619 121.223 0.025 0.000 2.475 32 L HA 0.344 4.684 4.340 0.001 0.000 0.212 32 L C 0.640 177.533 176.870 0.039 0.000 1.204 32 L CA -0.444 54.414 54.840 0.030 0.000 0.843 32 L CB 0.343 42.415 42.059 0.021 0.000 1.360 32 L HN 0.786 nan 8.230 nan 0.000 0.527 33 S N -2.904 112.821 115.700 0.042 0.000 2.608 33 S HA -0.228 4.243 4.470 0.001 0.000 0.256 33 S C 0.719 175.369 174.600 0.084 0.000 1.270 33 S CA 1.472 59.701 58.200 0.050 0.000 1.465 33 S CB -2.113 61.109 63.200 0.037 0.000 1.833 33 S HN 0.946 nan 8.310 nan 0.000 0.641 34 T N 3.462 118.075 114.554 0.098 0.000 2.761 34 T HA 0.392 4.743 4.350 0.001 0.000 0.287 34 T C 0.475 175.290 174.700 0.192 0.000 0.931 34 T CA 0.501 62.697 62.100 0.160 0.000 1.164 34 T CB 0.343 69.299 68.868 0.147 0.000 0.876 34 T HN 0.460 nan 8.240 nan 0.000 0.534 35 S N 2.597 118.457 115.700 0.267 0.000 2.748 35 S HA 0.727 5.198 4.470 0.001 0.000 0.299 35 S C -1.116 173.801 174.600 0.528 0.000 1.119 35 S CA -0.957 57.413 58.200 0.283 0.000 0.997 35 S CB 1.046 64.337 63.200 0.151 0.000 1.223 35 S HN 0.730 nan 8.310 nan 0.000 0.541 36 W N 0.910 122.322 121.300 0.187 0.000 3.129 36 W HA 0.532 5.193 4.660 0.002 0.000 0.333 36 W C -1.077 175.577 176.519 0.224 0.000 1.141 36 W CA -0.273 57.231 57.345 0.265 0.000 1.224 36 W CB 1.511 31.064 29.460 0.154 0.000 1.393 36 W HN 0.523 nan 8.180 nan 0.000 0.499 37 T N 2.853 117.292 114.554 -0.191 0.000 2.867 37 T HA 0.479 4.830 4.350 0.001 0.000 0.282 37 T C 0.750 174.776 174.700 -1.122 0.000 1.000 37 T CA 0.123 62.048 62.100 -0.292 0.000 1.042 37 T CB 1.703 70.738 68.868 0.279 0.000 0.973 37 T HN 0.499 nan 8.240 nan 0.000 0.465 38 E N 1.390 121.220 120.200 -0.616 0.000 2.498 38 E HA 0.234 4.585 4.350 0.001 0.000 0.203 38 E C 0.341 176.775 176.600 -0.276 0.000 1.013 38 E CA -0.053 56.015 56.400 -0.553 0.000 0.927 38 E CB 0.285 29.932 29.700 -0.088 0.000 1.012 38 E HN 0.754 nan 8.360 nan 0.000 0.482 39 E N 0.710 120.798 120.200 -0.187 0.000 2.266 39 E HA 0.371 4.722 4.350 0.001 0.000 0.268 39 E C -1.556 175.041 176.600 -0.005 0.000 0.879 39 E CA -0.805 55.575 56.400 -0.034 0.000 0.762 39 E CB 1.380 31.115 29.700 0.059 0.000 1.199 39 E HN 0.117 nan 8.360 nan 0.000 0.422 40 D N 2.950 123.358 120.400 0.013 0.000 2.198 40 D HA 0.249 4.890 4.640 0.001 0.000 0.245 40 D C -0.451 175.876 176.300 0.045 0.000 1.079 40 D CA -0.153 53.857 54.000 0.017 0.000 0.854 40 D CB 2.052 42.852 40.800 -0.000 0.000 1.148 40 D HN 0.194 nan 8.370 nan 0.000 0.456 41 V N 2.657 122.598 119.914 0.045 0.000 3.823 41 V HA -0.028 4.093 4.120 0.001 0.000 0.594 41 V C 0.316 176.391 176.094 -0.033 0.000 1.832 41 V CA -0.331 61.976 62.300 0.012 0.000 2.447 41 V CB -0.191 31.653 31.823 0.035 0.000 1.172 41 V HN 0.270 nan 8.190 nan 0.000 0.640 42 N N 2.183 120.870 118.700 -0.021 0.000 2.242 42 N HA -0.172 4.569 4.740 0.001 0.000 0.191 42 N C 0.723 176.207 175.510 -0.044 0.000 1.005 42 N CA 1.786 54.819 53.050 -0.029 0.000 0.877 42 N CB -0.424 38.044 38.487 -0.031 0.000 0.983 42 N HN 0.886 nan 8.380 nan 0.000 0.439 43 D N 0.477 120.843 120.400 -0.058 0.000 2.307 43 D HA -0.108 4.532 4.640 0.001 0.000 0.234 43 D C 0.448 176.697 176.300 -0.086 0.000 1.308 43 D CA 0.115 54.074 54.000 -0.068 0.000 0.886 43 D CB 0.346 41.105 40.800 -0.070 0.000 1.202 43 D HN -0.021 nan 8.370 nan 0.000 0.479 44 N N -0.677 117.982 118.700 -0.069 0.000 2.627 44 N HA -0.061 4.680 4.740 0.001 0.000 0.196 44 N C 1.043 176.483 175.510 -0.117 0.000 1.268 44 N CA 0.189 53.219 53.050 -0.033 0.000 0.904 44 N CB -0.401 38.082 38.487 -0.006 0.000 1.016 44 N HN 0.391 nan 8.380 nan 0.000 0.448 45 T N 0.345 114.739 114.554 -0.266 0.000 2.822 45 T HA -0.142 4.209 4.350 0.001 0.000 0.270 45 T C 1.930 176.058 174.700 -0.955 0.000 1.064 45 T CA 0.638 62.381 62.100 -0.594 0.000 1.131 45 T CB 0.075 68.510 68.868 -0.720 0.000 0.858 45 T HN 0.288 nan 8.240 nan 0.000 0.483 46 L N -0.456 120.471 121.223 -0.493 0.000 1.993 46 L HA 0.052 4.393 4.340 0.001 0.000 0.206 46 L C 2.207 179.070 176.870 -0.012 0.000 1.074 46 L CA 1.195 55.921 54.840 -0.191 0.000 0.746 46 L CB -0.393 41.686 42.059 0.034 0.000 0.896 46 L HN 0.151 nan 8.230 nan 0.000 0.435 47 F N 1.131 121.016 119.950 -0.109 0.000 2.048 47 F HA -0.421 4.106 4.527 0.001 0.000 0.296 47 F C 2.521 178.206 175.800 -0.191 0.000 1.109 47 F CA 2.037 59.975 58.000 -0.103 0.000 1.214 47 F CB -0.363 38.575 39.000 -0.105 0.000 0.963 47 F HN 0.002 nan 8.300 nan 0.000 0.491 48 K N -0.170 120.089 120.400 -0.234 0.000 2.049 48 K HA -0.291 4.030 4.320 0.001 0.000 0.219 48 K C 1.961 178.132 176.600 -0.715 0.000 1.056 48 K CA 2.238 58.192 56.287 -0.555 0.000 0.946 48 K CB -1.508 30.914 32.500 -0.130 0.000 0.723 48 K HN 0.442 nan 8.250 nan 0.000 0.453 49 W N 1.238 122.391 121.300 -0.246 0.000 2.318 49 W HA -0.142 4.519 4.660 0.001 0.000 0.313 49 W C 2.170 178.548 176.519 -0.234 0.000 1.221 49 W CA 0.795 58.068 57.345 -0.119 0.000 1.266 49 W CB -0.879 28.584 29.460 0.004 0.000 1.150 49 W HN 0.105 nan 8.180 nan 0.000 0.496 50 M N -0.723 118.851 119.600 -0.044 0.000 2.252 50 M HA -0.215 4.266 4.480 0.001 0.000 0.257 50 M C 1.559 177.718 176.300 -0.235 0.000 1.077 50 M CA 1.361 56.572 55.300 -0.149 0.000 1.066 50 M CB -2.070 30.391 32.600 -0.233 0.000 1.380 50 M HN -0.039 nan 8.290 nan 0.000 0.412 51 I N -0.380 119.939 120.570 -0.417 0.000 2.405 51 I HA -0.047 4.124 4.170 0.001 0.000 0.236 51 I C 2.282 178.284 176.117 -0.192 0.000 1.071 51 I CA 0.990 62.047 61.300 -0.405 0.000 1.398 51 I CB -1.259 36.327 38.000 -0.690 0.000 1.162 51 I HN 0.082 nan 8.210 nan 0.000 0.432 52 F N 1.172 121.139 119.950 0.028 0.000 2.225 52 F HA -0.204 4.323 4.527 0.001 0.000 0.302 52 F C 0.617 176.426 175.800 0.016 0.000 1.068 52 F CA 0.541 58.572 58.000 0.052 0.000 1.327 52 F CB -0.542 38.540 39.000 0.136 0.000 1.043 52 F HN 0.216 nan 8.300 nan 0.000 0.506 53 N N -1.285 117.498 118.700 0.138 0.000 2.732 53 N HA 0.194 4.935 4.740 0.001 0.000 0.259 53 N C 0.839 176.338 175.510 -0.019 0.000 1.402 53 N CA -0.007 53.066 53.050 0.037 0.000 0.829 53 N CB 0.626 39.102 38.487 -0.018 0.000 1.495 53 N HN -0.087 nan 8.380 nan 0.000 0.511 54 G N -0.690 108.083 108.800 -0.045 0.000 2.545 54 G HA2 0.108 4.068 3.960 0.001 0.000 0.222 54 G HA3 0.108 4.068 3.960 0.001 0.000 0.222 54 G C 0.657 175.516 174.900 -0.069 0.000 1.126 54 G CA 1.752 46.818 45.100 -0.056 0.000 0.754 54 G HN 0.932 nan 8.290 nan 0.000 0.583 55 G N -1.524 107.220 108.800 -0.094 0.000 2.566 55 G HA2 0.532 4.493 3.960 0.001 0.000 0.138 55 G HA3 0.532 4.493 3.960 0.001 0.000 0.138 55 G C -0.609 174.176 174.900 -0.192 0.000 1.133 55 G CA -0.051 44.994 45.100 -0.092 0.000 1.037 55 G HN 1.030 nan 8.290 nan 0.000 0.491 56 A N 2.621 125.234 122.820 -0.345 0.000 2.491 56 A HA 0.609 4.929 4.320 0.001 0.000 0.261 56 A C -1.849 175.373 177.584 -0.604 0.000 1.101 56 A CA -0.442 51.287 52.037 -0.513 0.000 0.772 56 A CB -0.318 18.148 19.000 -0.890 0.000 1.043 56 A HN 0.405 nan 8.150 nan 0.000 0.501 57 P HA 0.193 nan 4.420 nan 0.000 0.277 57 P C -0.557 176.476 177.300 -0.446 0.000 1.240 57 P CA -0.257 62.497 63.100 -0.577 0.000 0.798 57 P CB 0.476 31.743 31.700 -0.723 0.000 0.979 58 N N -2.213 116.311 118.700 -0.293 0.000 2.783 58 N HA -0.139 4.601 4.740 0.001 0.000 0.247 58 N C -0.018 175.388 175.510 -0.173 0.000 1.089 58 N CA 0.304 53.237 53.050 -0.194 0.000 0.690 58 N CB -2.431 35.949 38.487 -0.178 0.000 0.991 58 N HN 0.482 nan 8.380 nan 0.000 0.552 59 c N 0.417 118.895 118.600 -0.203 0.000 2.727 59 c HA 0.356 4.927 4.570 0.001 0.000 0.401 59 c C 0.566 174.638 174.090 -0.030 0.000 1.294 59 c CA -0.244 55.984 56.329 -0.168 0.000 2.134 59 c CB -0.237 42.146 42.510 -0.211 0.000 2.724 59 c HN 0.371 nan 8.230 nan 0.000 0.677 60 I N 5.471 126.080 120.570 0.066 0.000 2.497 60 I HA 0.310 4.481 4.170 0.001 0.000 0.284 60 I C -2.311 173.882 176.117 0.127 0.000 1.060 60 I CA -1.950 59.427 61.300 0.128 0.000 1.071 60 I CB 1.535 39.685 38.000 0.251 0.000 1.216 60 I HN 0.505 nan 8.210 nan 0.000 0.442 61 P HA 0.199 nan 4.420 nan 0.000 0.280 61 P C 0.945 178.275 177.300 0.050 0.000 1.300 61 P CA -0.019 63.114 63.100 0.055 0.000 0.785 61 P CB 1.264 32.980 31.700 0.027 0.000 0.874 62 c N 4.308 122.942 118.600 0.057 0.000 2.388 62 c HA -0.103 4.467 4.570 0.001 0.000 0.277 62 c C 1.333 175.428 174.090 0.008 0.000 1.210 62 c CA 1.175 57.520 56.329 0.027 0.000 1.743 62 c CB -0.642 41.887 42.510 0.032 0.000 2.047 62 c HN 0.481 nan 8.230 nan 0.000 0.458 63 K N 1.562 121.970 120.400 0.014 0.000 2.164 63 K HA 0.249 4.569 4.320 0.001 0.000 0.258 63 K C 0.052 176.656 176.600 0.008 0.000 0.951 63 K CA 0.002 56.293 56.287 0.006 0.000 0.844 63 K CB 1.054 33.557 32.500 0.005 0.000 1.099 63 K HN 0.473 nan 8.250 nan 0.000 0.435 64 E N 0.377 120.580 120.200 0.004 0.000 2.869 64 E HA 0.099 4.450 4.350 0.001 0.000 0.207 64 E C -0.881 175.720 176.600 0.001 0.000 0.986 64 E CA -0.580 55.822 56.400 0.003 0.000 1.131 64 E CB 0.140 29.842 29.700 0.002 0.000 1.098 64 E HN 0.556 nan 8.360 nan 0.000 0.459 65 T N -1.952 112.603 114.554 0.001 0.000 3.435 65 T HA 0.143 4.494 4.350 0.001 0.000 0.344 65 T C 0.064 174.764 174.700 0.001 0.000 1.211 65 T CA -0.728 61.372 62.100 0.000 0.000 1.104 65 T CB -0.021 68.846 68.868 -0.001 0.000 1.196 65 T HN 0.132 nan 8.240 nan 0.000 0.471 66 c N 3.054 121.655 118.600 0.001 0.000 4.060 66 c HA 0.090 4.661 4.570 0.001 0.000 0.570 66 c C 2.147 176.237 174.090 0.001 0.000 1.106 66 c CA 0.040 56.370 56.329 0.002 0.000 1.105 66 c CB -2.660 39.851 42.510 0.002 0.000 1.358 66 c HN 1.060 nan 8.230 nan 0.000 0.644 67 E N 2.413 122.613 120.200 -0.000 0.000 1.999 67 E HA -0.096 4.255 4.350 0.001 0.000 0.194 67 E C 1.319 177.918 176.600 -0.002 0.000 0.995 67 E CA 1.537 57.935 56.400 -0.002 0.000 0.825 67 E CB -0.047 29.650 29.700 -0.005 0.000 0.777 67 E HN 0.625 nan 8.360 nan 0.000 0.459 68 N N 0.673 119.372 118.700 -0.001 0.000 2.338 68 N HA 0.134 4.875 4.740 0.001 0.000 0.251 68 N C -0.418 175.093 175.510 0.003 0.000 1.199 68 N CA 0.284 53.334 53.050 -0.000 0.000 0.879 68 N CB 1.458 39.944 38.487 -0.002 0.000 1.159 68 N HN 0.136 nan 8.380 nan 0.000 0.514 69 V N -0.908 119.009 119.914 0.004 0.000 3.139 69 V HA 0.274 4.395 4.120 0.001 0.000 0.307 69 V C 0.089 176.187 176.094 0.006 0.000 1.095 69 V CA -0.024 62.280 62.300 0.006 0.000 1.160 69 V CB 1.076 32.903 31.823 0.006 0.000 1.003 69 V HN 0.011 nan 8.190 nan 0.000 0.489 70 D N 1.640 122.044 120.400 0.007 0.000 2.990 70 D HA 0.667 5.307 4.640 0.001 0.000 0.227 70 D C -1.218 175.085 176.300 0.006 0.000 1.249 70 D CA -0.055 53.948 54.000 0.006 0.000 0.891 70 D CB 1.680 42.484 40.800 0.007 0.000 1.647 70 D HN 1.343 nan 8.370 nan 0.000 0.530 71 c N 1.942 120.544 118.600 0.004 0.000 3.050 71 c HA 0.849 5.419 4.570 0.001 0.000 0.416 71 c C 0.701 174.792 174.090 0.002 0.000 0.994 71 c CA -1.072 55.259 56.329 0.003 0.000 1.222 71 c CB 0.533 43.045 42.510 0.004 0.000 1.612 71 c HN 0.691 nan 8.230 nan 0.000 0.550 72 G N 3.570 112.371 108.800 0.001 0.000 2.474 72 G HA2 0.461 4.422 3.960 0.001 0.000 0.233 72 G HA3 0.461 4.422 3.960 0.001 0.000 0.233 72 G C -1.464 173.436 174.900 -0.000 0.000 1.278 72 G CA 0.020 45.120 45.100 -0.000 0.000 0.861 72 G HN 0.861 nan 8.290 nan 0.000 0.567 77 c N 1.264 119.865 118.600 0.003 0.000 2.405 77 c HA 1.017 5.588 4.570 0.001 0.000 0.365 77 c C 0.598 174.690 174.090 0.003 0.000 1.233 77 c CA 0.805 57.136 56.329 0.003 0.000 2.230 77 c CB 0.103 42.615 42.510 0.003 0.000 2.443 77 c HN 1.559 nan 8.230 nan 0.000 0.556 78 R N 5.603 126.105 120.500 0.003 0.000 2.548 78 R HA 0.723 5.064 4.340 0.001 0.000 0.280 78 R C -1.072 175.229 176.300 0.003 0.000 1.061 78 R CA -0.417 55.685 56.100 0.003 0.000 0.915 78 R CB 0.825 31.127 30.300 0.003 0.000 1.210 78 R HN 0.897 nan 8.270 nan 0.000 0.442 79 M N 1.453 121.054 119.600 0.002 0.000 2.342 79 M HA 0.712 5.193 4.480 0.001 0.000 0.332 79 M C 0.599 176.900 176.300 0.001 0.000 1.166 79 M CA 0.026 55.327 55.300 0.002 0.000 1.086 79 M CB 1.868 34.469 32.600 0.001 0.000 1.541 79 M HN 1.098 nan 8.290 nan 0.000 0.462 80 N N 0.645 119.345 118.700 0.001 0.000 4.059 80 N HA 0.434 5.174 4.740 0.001 0.000 0.212 80 N C -0.543 174.967 175.510 -0.001 0.000 1.159 80 N CA -0.677 52.373 53.050 0.000 0.000 0.967 80 N CB 1.231 39.718 38.487 0.001 0.000 1.589 80 N HN 0.619 nan 8.380 nan 0.000 0.549 81 K N -1.921 118.478 120.400 -0.001 0.000 7.194 81 K HA -0.051 4.270 4.320 0.001 0.000 0.213 81 K C 0.886 177.485 176.600 -0.003 0.000 1.581 81 K CA 1.902 58.188 56.287 -0.002 0.000 0.854 81 K CB -1.915 30.584 32.500 -0.002 0.000 0.565 81 K HN 1.909 nan 8.250 nan 0.000 0.470 82 K N 2.738 123.136 120.400 -0.003 0.000 2.480 82 K HA 0.210 4.531 4.320 0.001 0.000 0.241 82 K C 0.291 176.889 176.600 -0.003 0.000 1.261 82 K CA 0.841 57.126 56.287 -0.004 0.000 1.193 82 K CB -1.272 31.225 32.500 -0.006 0.000 1.598 82 K HN 0.458 nan 8.250 nan 0.000 0.278 83 N N 1.348 120.047 118.700 -0.002 0.000 3.054 83 N HA -0.172 4.569 4.740 0.001 0.000 0.305 83 N C -0.365 175.145 175.510 -0.000 0.000 1.084 83 N CA 0.746 53.796 53.050 -0.001 0.000 0.842 83 N CB -0.163 38.323 38.487 -0.001 0.000 0.953 83 N HN 0.482 nan 8.380 nan 0.000 0.625 84 K N 2.554 122.954 120.400 -0.000 0.000 2.655 84 K HA 0.343 4.664 4.320 0.001 0.000 0.213 84 K C -2.529 174.072 176.600 0.003 0.000 1.126 84 K CA -2.350 53.938 56.287 0.001 0.000 1.076 84 K CB 0.587 33.086 32.500 -0.001 0.000 1.644 84 K HN 0.239 nan 8.250 nan 0.000 0.523 85 P HA -0.122 nan 4.420 nan 0.000 0.249 85 P C -0.673 176.630 177.300 0.005 0.000 1.140 85 P CA 0.630 63.732 63.100 0.004 0.000 0.803 85 P CB 0.169 31.872 31.700 0.005 0.000 0.745 86 R N 2.770 123.272 120.500 0.004 0.000 2.310 86 R HA 0.389 4.729 4.340 0.001 0.000 0.324 86 R C -0.124 176.179 176.300 0.005 0.000 0.955 86 R CA -0.510 55.593 56.100 0.005 0.000 0.830 86 R CB -0.353 29.950 30.300 0.004 0.000 1.154 86 R HN 0.548 nan 8.270 nan 0.000 0.458 87 c N 3.253 121.856 118.600 0.006 0.000 2.634 87 c HA 0.414 4.985 4.570 0.001 0.000 0.418 87 c C 1.766 175.859 174.090 0.005 0.000 1.373 87 c CA 0.454 56.786 56.329 0.005 0.000 1.756 87 c CB -1.109 41.404 42.510 0.005 0.000 2.589 87 c HN 0.848 nan 8.230 nan 0.000 0.602 88 V N 1.956 121.873 119.914 0.004 0.000 6.568 88 V HA 0.643 4.764 4.120 0.001 0.000 0.285 88 V C -0.294 175.803 176.094 0.005 0.000 1.659 88 V CA -0.355 61.948 62.300 0.005 0.000 0.618 88 V CB 0.781 32.607 31.823 0.006 0.000 1.519 88 V HN 0.649 nan 8.190 nan 0.000 0.382 89 c N 2.016 120.620 118.600 0.005 0.000 2.271 89 c HA 0.895 5.466 4.570 0.001 0.000 0.323 89 c C 0.599 174.692 174.090 0.004 0.000 1.245 89 c CA 0.261 56.593 56.329 0.005 0.000 1.548 89 c CB -0.369 42.146 42.510 0.008 0.000 2.214 89 c HN 1.024 nan 8.230 nan 0.000 0.477 90 A N 4.544 127.365 122.820 0.002 0.000 3.219 90 A HA 0.495 4.816 4.320 0.001 0.000 0.314 90 A C -1.275 176.309 177.584 0.000 0.000 1.081 90 A CA -0.751 51.287 52.037 0.002 0.000 0.995 90 A CB -0.257 18.744 19.000 0.001 0.000 1.067 90 A HN 0.646 nan 8.150 nan 0.000 0.533 91 P HA -0.174 nan 4.420 nan 0.000 0.217 91 P C -0.058 177.240 177.300 -0.004 0.000 1.148 91 P CA 2.098 65.196 63.100 -0.003 0.000 0.834 91 P CB -0.032 31.667 31.700 -0.001 0.000 0.783 92 D N -2.325 118.075 120.400 -0.001 0.000 4.847 92 D HA -0.135 4.505 4.640 0.001 0.000 0.237 92 D C -0.836 175.464 176.300 -0.001 0.000 1.164 92 D CA 0.052 54.051 54.000 -0.001 0.000 1.196 92 D CB -1.268 39.531 40.800 -0.002 0.000 0.717 92 D HN 0.087 nan 8.370 nan 0.000 0.348 93 c N 2.470 121.070 118.600 0.001 0.000 2.656 93 c HA 1.004 5.574 4.570 0.001 0.000 0.404 93 c C 0.323 174.415 174.090 0.002 0.000 1.423 93 c CA 0.486 56.815 56.329 0.001 0.000 1.784 93 c CB 0.845 43.357 42.510 0.004 0.000 2.093 93 c HN 1.609 nan 8.230 nan 0.000 0.492 94 S N 1.250 116.952 115.700 0.003 0.000 3.218 94 S HA 0.005 4.476 4.470 0.001 0.000 0.840 94 S C -0.907 173.695 174.600 0.003 0.000 1.043 94 S CA -0.302 57.900 58.200 0.003 0.000 1.212 94 S CB -1.456 61.746 63.200 0.003 0.000 0.842 94 S HN 1.760 nan 8.310 nan 0.000 0.264 100 G N 1.024 109.839 108.800 0.025 0.000 2.326 100 G HA2 0.479 4.439 3.960 0.001 0.000 0.413 100 G HA3 0.479 4.439 3.960 0.001 0.000 0.413 100 G C -3.428 171.495 174.900 0.038 0.000 1.444 100 G CA 0.217 45.337 45.100 0.034 0.000 1.002 100 G HN 1.197 nan 8.290 nan 0.000 0.649 101 P HA 0.478 nan 4.420 nan 0.000 0.184 101 P C 0.004 177.349 177.300 0.075 0.000 1.859 101 P CA -0.479 62.655 63.100 0.057 0.000 1.252 101 P CB 1.029 32.758 31.700 0.048 0.000 1.722 102 V N -0.304 119.655 119.914 0.075 0.000 3.234 102 V HA 0.652 4.773 4.120 0.001 0.000 0.317 102 V C 0.342 176.464 176.094 0.048 0.000 1.081 102 V CA -0.688 61.649 62.300 0.061 0.000 1.037 102 V CB 1.284 33.112 31.823 0.008 0.000 1.148 102 V HN 0.446 nan 8.190 nan 0.000 0.453 103 c N 0.956 119.514 118.600 -0.071 0.000 2.325 103 c HA 0.935 5.506 4.570 0.001 0.000 0.370 103 c C 0.698 174.651 174.090 -0.228 0.000 1.217 103 c CA 0.504 56.707 56.329 -0.209 0.000 2.254 103 c CB 0.430 42.494 42.510 -0.745 0.000 2.282 103 c HN 1.449 nan 8.230 nan 0.000 0.564 104 G N 2.243 110.944 108.800 -0.165 0.000 2.495 104 G HA2 0.472 4.432 3.960 0.001 0.000 0.318 104 G HA3 0.472 4.432 3.960 0.001 0.000 0.318 104 G C 0.075 174.907 174.900 -0.114 0.000 1.257 104 G CA -0.418 44.603 45.100 -0.132 0.000 0.962 104 G HN 1.079 nan 8.290 nan 0.000 0.483 105 L N 1.235 122.406 121.223 -0.087 0.000 2.447 105 L HA -0.040 4.301 4.340 0.001 0.000 0.225 105 L C 1.802 178.722 176.870 0.082 0.000 1.148 105 L CA 2.453 57.297 54.840 0.007 0.000 0.808 105 L CB -0.502 41.555 42.059 -0.003 0.000 0.928 105 L HN 0.630 nan 8.230 nan 0.000 0.448 106 D N -1.697 118.739 120.400 0.060 0.000 2.347 106 D HA 0.170 4.811 4.640 0.001 0.000 0.213 106 D C 1.813 178.181 176.300 0.112 0.000 0.985 106 D CA 0.866 54.924 54.000 0.096 0.000 0.879 106 D CB -0.138 40.723 40.800 0.101 0.000 0.919 106 D HN 0.417 nan 8.370 nan 0.000 0.526 107 G N -0.030 108.804 108.800 0.055 0.000 2.358 107 G HA2 -0.293 3.667 3.960 0.001 0.000 0.224 107 G HA3 -0.293 3.667 3.960 0.001 0.000 0.224 107 G C 0.272 175.166 174.900 -0.011 0.000 1.073 107 G CA 0.023 45.111 45.100 -0.020 0.000 0.635 107 G HN 0.431 nan 8.290 nan 0.000 0.509 108 K N 1.874 122.305 120.400 0.052 0.000 2.469 108 K HA 0.393 4.714 4.320 0.001 0.000 0.274 108 K C 0.272 176.929 176.600 0.095 0.000 0.983 108 K CA 0.795 57.108 56.287 0.042 0.000 0.974 108 K CB 0.369 32.876 32.500 0.011 0.000 0.913 108 K HN 0.302 nan 8.250 nan 0.000 0.493 109 T N 1.728 116.273 114.554 -0.014 0.000 2.918 109 T HA 0.376 4.727 4.350 0.001 0.000 0.283 109 T C -0.727 173.962 174.700 -0.019 0.000 1.001 109 T CA -0.376 61.755 62.100 0.052 0.000 1.041 109 T CB 0.297 69.166 68.868 0.001 0.000 1.028 109 T HN 0.278 nan 8.240 nan 0.000 0.511 110 Y N -0.786 119.495 120.300 -0.031 0.000 2.492 110 Y HA 0.512 5.063 4.550 0.001 0.000 0.346 110 Y C 1.330 177.223 175.900 -0.011 0.000 0.997 110 Y CA -1.191 56.896 58.100 -0.021 0.000 1.025 110 Y CB 1.097 39.541 38.460 -0.025 0.000 1.263 110 Y HN 0.632 nan 8.280 nan 0.000 0.454 111 R N 1.546 122.116 120.500 0.116 0.000 2.193 111 R HA -0.006 4.335 4.340 0.001 0.000 0.229 111 R C 0.098 176.445 176.300 0.079 0.000 1.110 111 R CA 2.233 58.374 56.100 0.069 0.000 0.988 111 R CB -1.419 28.904 30.300 0.038 0.000 0.871 111 R HN 0.931 nan 8.270 nan 0.000 0.458 112 N N -4.726 114.039 118.700 0.108 0.000 3.395 112 N HA 0.036 4.777 4.740 0.001 0.000 0.293 112 N C 0.165 175.708 175.510 0.055 0.000 1.489 112 N CA -0.136 52.955 53.050 0.069 0.000 0.871 112 N CB 0.148 38.663 38.487 0.046 0.000 1.649 112 N HN 0.004 nan 8.380 nan 0.000 0.501 113 E N -0.526 119.683 120.200 0.014 0.000 2.033 113 E HA 0.010 4.360 4.350 0.001 0.000 0.189 113 E C 0.910 177.493 176.600 -0.028 0.000 0.979 113 E CA 1.247 57.630 56.400 -0.028 0.000 0.802 113 E CB -0.170 29.514 29.700 -0.026 0.000 0.763 113 E HN 0.555 nan 8.360 nan 0.000 0.449 114 c N 0.742 119.341 118.600 -0.002 0.000 2.413 114 c HA -0.151 4.420 4.570 0.001 0.000 0.277 114 c C 2.759 176.861 174.090 0.021 0.000 1.265 114 c CA 0.775 57.106 56.329 0.002 0.000 1.752 114 c CB -1.115 41.401 42.510 0.009 0.000 1.998 114 c HN 0.604 nan 8.230 nan 0.000 0.489 115 A N 0.106 122.957 122.820 0.052 0.000 1.923 115 A HA -0.328 3.992 4.320 0.001 0.000 0.222 115 A C 2.120 179.791 177.584 0.146 0.000 1.258 115 A CA 2.591 54.703 52.037 0.126 0.000 0.670 115 A CB -0.829 18.282 19.000 0.185 0.000 0.834 115 A HN 0.687 nan 8.150 nan 0.000 0.470 116 L N -0.985 120.225 121.223 -0.021 0.000 2.145 116 L HA 0.045 4.386 4.340 0.001 0.000 0.201 116 L C 2.339 179.132 176.870 -0.127 0.000 1.075 116 L CA 0.926 55.603 54.840 -0.272 0.000 0.773 116 L CB -0.211 41.535 42.059 -0.521 0.000 0.936 116 L HN 0.431 nan 8.230 nan 0.000 0.451 117 L N 0.814 121.988 121.223 -0.082 0.000 2.129 117 L HA -0.262 4.079 4.340 0.001 0.000 0.212 117 L C 3.127 179.987 176.870 -0.018 0.000 1.087 117 L CA 1.816 56.627 54.840 -0.049 0.000 0.757 117 L CB -1.435 40.604 42.059 -0.033 0.000 0.896 117 L HN 0.352 nan 8.230 nan 0.000 0.434 118 K N 0.442 120.845 120.400 0.006 0.000 2.147 118 K HA -0.009 4.311 4.320 0.001 0.000 0.205 118 K C 2.191 178.811 176.600 0.033 0.000 1.049 118 K CA 1.475 57.776 56.287 0.024 0.000 0.936 118 K CB -0.840 31.684 32.500 0.040 0.000 0.722 118 K HN 0.464 nan 8.250 nan 0.000 0.446 119 A N 0.825 123.673 122.820 0.047 0.000 1.878 119 A HA 0.059 4.379 4.320 0.001 0.000 0.213 119 A C 2.313 179.909 177.584 0.020 0.000 1.192 119 A CA 1.531 53.608 52.037 0.066 0.000 0.619 119 A CB -0.276 18.823 19.000 0.166 0.000 0.837 119 A HN 0.537 nan 8.150 nan 0.000 0.446 120 R N 0.075 120.563 120.500 -0.021 0.000 2.170 120 R HA -0.187 4.153 4.340 0.001 0.000 0.242 120 R C 2.038 178.330 176.300 -0.013 0.000 1.145 120 R CA 1.871 57.953 56.100 -0.030 0.000 0.984 120 R CB -1.451 28.816 30.300 -0.055 0.000 0.869 120 R HN 0.605 nan 8.270 nan 0.000 0.455 121 c N 0.522 119.119 118.600 -0.006 0.000 2.413 121 c HA -0.064 4.507 4.570 0.001 0.000 0.276 121 c C 2.015 176.108 174.090 0.005 0.000 1.236 121 c CA 0.989 57.317 56.329 -0.000 0.000 1.735 121 c CB -0.572 41.940 42.510 0.003 0.000 2.031 121 c HN 0.459 nan 8.230 nan 0.000 0.474 122 K N 0.754 121.161 120.400 0.012 0.000 1.974 122 K HA 0.097 4.418 4.320 0.001 0.000 0.211 122 K C 2.265 178.871 176.600 0.011 0.000 1.039 122 K CA 2.353 58.648 56.287 0.013 0.000 0.947 122 K CB -1.064 31.448 32.500 0.021 0.000 0.735 122 K HN 0.750 nan 8.250 nan 0.000 0.441 123 E N 1.813 122.021 120.200 0.014 0.000 2.225 123 E HA 0.004 4.355 4.350 0.001 0.000 0.202 123 E C 0.187 176.792 176.600 0.008 0.000 0.987 123 E CA -0.062 56.346 56.400 0.012 0.000 1.010 123 E CB -0.664 29.047 29.700 0.018 0.000 1.464 123 E HN 0.386 nan 8.360 nan 0.000 0.508 124 Q N 1.557 121.364 119.800 0.010 0.000 2.307 124 Q HA 0.295 4.636 4.340 0.001 0.000 0.261 124 Q C -2.192 173.804 176.000 -0.008 0.000 1.051 124 Q CA -1.939 53.865 55.803 0.003 0.000 0.911 124 Q CB 1.300 30.043 28.738 0.007 0.000 1.227 124 Q HN 0.326 nan 8.270 nan 0.000 0.418 125 P HA 0.035 nan 4.420 nan 0.000 0.261 125 P C -0.051 177.237 177.300 -0.019 0.000 1.268 125 P CA 0.321 63.412 63.100 -0.016 0.000 0.833 125 P CB 0.714 32.407 31.700 -0.012 0.000 1.231 126 E N -0.167 120.024 120.200 -0.015 0.000 2.478 126 E HA 0.050 4.401 4.350 0.001 0.000 0.194 126 E C 0.711 177.298 176.600 -0.022 0.000 1.045 126 E CA -0.264 56.127 56.400 -0.016 0.000 0.868 126 E CB -0.352 29.342 29.700 -0.011 0.000 0.885 126 E HN 0.206 nan 8.360 nan 0.000 0.505 127 L N 1.898 123.104 121.223 -0.028 0.000 2.615 127 L HA 0.065 4.406 4.340 0.001 0.000 0.271 127 L C 0.507 177.333 176.870 -0.073 0.000 1.183 127 L CA 0.356 55.167 54.840 -0.048 0.000 0.933 127 L CB -0.018 42.005 42.059 -0.059 0.000 1.199 127 L HN 0.048 nan 8.230 nan 0.000 0.487 128 E N 3.897 124.051 120.200 -0.075 0.000 3.388 128 E HA 0.589 4.940 4.350 0.001 0.000 0.271 128 E C 0.390 176.917 176.600 -0.123 0.000 0.808 128 E CA 0.443 56.796 56.400 -0.078 0.000 1.710 128 E CB 0.027 29.698 29.700 -0.048 0.000 1.831 128 E HN 0.456 nan 8.360 nan 0.000 0.541 129 V N -1.131 118.719 119.914 -0.107 0.000 3.097 129 V HA 0.211 4.332 4.120 0.001 0.000 0.223 129 V C 1.681 177.672 176.094 -0.171 0.000 1.199 129 V CA 1.611 63.826 62.300 -0.141 0.000 1.260 129 V CB 0.915 32.679 31.823 -0.097 0.000 1.155 129 V HN 1.018 nan 8.190 nan 0.000 0.509 130 Q N -1.175 118.557 119.800 -0.113 0.000 7.807 130 Q HA -0.181 4.160 4.340 0.001 0.000 0.363 130 Q C -0.785 175.189 176.000 -0.044 0.000 1.090 130 Q CA 1.123 56.845 55.803 -0.135 0.000 0.531 130 Q CB -0.697 27.838 28.738 -0.339 0.000 0.158 130 Q HN 0.699 nan 8.270 nan 0.000 0.884 131 Y N -0.542 119.763 120.300 0.008 0.000 2.741 131 Y HA 0.585 5.136 4.550 0.001 0.000 0.339 131 Y C -1.064 174.847 175.900 0.018 0.000 1.226 131 Y CA -1.033 57.078 58.100 0.019 0.000 1.072 131 Y CB 0.486 38.961 38.460 0.026 0.000 1.331 131 Y HN 0.220 nan 8.280 nan 0.000 0.453 132 Q N 1.098 121.103 119.800 0.341 0.000 2.392 132 Q HA 0.492 4.833 4.340 0.001 0.000 0.262 132 Q C 0.107 176.295 176.000 0.313 0.000 1.003 132 Q CA 1.177 57.113 55.803 0.222 0.000 0.888 132 Q CB 0.860 29.678 28.738 0.133 0.000 1.260 132 Q HN 1.392 nan 8.270 nan 0.000 0.435 133 G N -0.457 108.461 108.800 0.197 0.000 2.712 133 G HA2 -0.039 3.922 3.960 0.001 0.000 0.686 133 G HA3 -0.039 3.922 3.960 0.001 0.000 0.686 133 G C -0.370 174.649 174.900 0.198 0.000 1.181 133 G CA -0.558 44.645 45.100 0.171 0.000 0.762 133 G HN 0.840 nan 8.290 nan 0.000 0.641 134 R N -0.043 120.532 120.500 0.125 0.000 2.538 134 R HA 0.368 4.709 4.340 0.001 0.000 0.273 134 R C 1.193 177.590 176.300 0.162 0.000 0.967 134 R CA 0.958 57.121 56.100 0.105 0.000 1.101 134 R CB -0.840 29.496 30.300 0.061 0.000 0.908 134 R HN 1.856 nan 8.270 nan 0.000 0.411 135 c N 1.702 120.372 118.600 0.116 0.000 2.634 135 c HA 0.561 5.132 4.570 0.001 0.000 0.417 135 c C 1.317 175.476 174.090 0.116 0.000 1.334 135 c CA 0.434 56.838 56.329 0.125 0.000 1.829 135 c CB -0.325 42.178 42.510 -0.013 0.000 2.665 135 c HN 1.109 nan 8.230 nan 0.000 0.614 136 K N 1.880 122.372 120.400 0.153 0.000 2.267 136 K HA 0.604 4.925 4.320 0.001 0.000 0.246 136 K C -0.087 176.519 176.600 0.008 0.000 0.954 136 K CA -0.564 55.756 56.287 0.055 0.000 0.824 136 K CB 0.636 33.143 32.500 0.011 0.000 1.167 136 K HN 0.595 nan 8.250 nan 0.000 0.431 137 K N 0.367 120.768 120.400 0.003 0.000 2.399 137 K HA 0.267 4.588 4.320 0.001 0.000 0.204 137 K C -0.766 175.842 176.600 0.014 0.000 1.023 137 K CA 0.189 56.479 56.287 0.005 0.000 1.127 137 K CB 0.748 33.255 32.500 0.012 0.000 0.856 137 K HN 0.703 nan 8.250 nan 0.000 0.514 138 T N -1.121 113.436 114.554 0.005 0.000 3.193 138 T HA 0.055 4.406 4.350 0.001 0.000 0.332 138 T C 0.120 174.814 174.700 -0.010 0.000 1.208 138 T CA -0.733 61.370 62.100 0.006 0.000 1.080 138 T CB 1.179 70.050 68.868 0.005 0.000 1.180 138 T HN -0.002 nan 8.240 nan 0.000 0.469 139 c N 2.465 121.066 118.600 0.001 0.000 2.422 139 c HA -0.023 4.548 4.570 0.001 0.000 0.308 139 c C 2.945 177.018 174.090 -0.028 0.000 1.511 139 c CA 1.232 57.553 56.329 -0.012 0.000 1.731 139 c CB -2.184 40.331 42.510 0.009 0.000 1.581 139 c HN 1.060 nan 8.230 nan 0.000 0.596 140 R N 0.882 121.367 120.500 -0.026 0.000 2.189 140 R HA -0.202 4.139 4.340 0.001 0.000 0.252 140 R C 0.597 176.872 176.300 -0.042 0.000 1.134 140 R CA 2.369 58.453 56.100 -0.027 0.000 0.954 140 R CB -0.929 29.355 30.300 -0.026 0.000 0.890 140 R HN 0.667 nan 8.270 nan 0.000 0.443 141 D N -3.098 117.255 120.400 -0.078 0.000 2.467 141 D HA 0.676 5.317 4.640 0.001 0.000 0.245 141 D C -0.777 175.433 176.300 -0.150 0.000 1.038 141 D CA 0.156 54.093 54.000 -0.105 0.000 1.038 141 D CB 2.082 42.801 40.800 -0.134 0.000 1.278 141 D HN 0.442 nan 8.370 nan 0.000 0.564 142 V N 0.327 120.168 119.914 -0.121 0.000 2.861 142 V HA -0.148 3.973 4.120 0.001 0.000 0.418 142 V C -0.246 175.869 176.094 0.036 0.000 0.751 142 V CA -0.791 61.421 62.300 -0.147 0.000 1.927 142 V CB -0.805 30.856 31.823 -0.270 0.000 2.426 142 V HN 0.760 nan 8.190 nan 0.000 0.482 143 F N 2.906 122.808 119.950 -0.080 0.000 2.664 143 F HA 0.237 4.765 4.527 0.001 0.000 0.296 143 F C 1.402 177.195 175.800 -0.011 0.000 1.125 143 F CA 0.867 58.847 58.000 -0.033 0.000 1.444 143 F CB 0.399 39.389 39.000 -0.017 0.000 1.114 143 F HN 0.804 nan 8.300 nan 0.000 0.576 144 c N 2.024 120.631 118.600 0.012 0.000 1.711 144 c HA -0.146 4.425 4.570 0.001 0.000 0.219 144 c C -2.212 171.796 174.090 -0.136 0.000 0.848 144 c CA -1.404 54.906 56.329 -0.033 0.000 3.224 144 c CB -1.713 40.759 42.510 -0.063 0.000 1.832 144 c HN 0.309 nan 8.230 nan 0.000 0.246 145 P HA 0.029 nan 4.420 nan 0.000 0.240 145 P C 1.221 178.437 177.300 -0.141 0.000 1.079 145 P CA 2.473 65.549 63.100 -0.040 0.000 0.839 145 P CB -0.378 31.330 31.700 0.013 0.000 0.750 146 G N 4.229 112.878 108.800 -0.253 0.000 4.608 146 G HA2 -0.349 3.612 3.960 0.001 0.000 0.352 146 G HA3 -0.349 3.612 3.960 0.001 0.000 0.352 146 G C 0.013 174.726 174.900 -0.312 0.000 1.395 146 G CA 0.793 45.731 45.100 -0.270 0.000 1.148 146 G HN 0.629 nan 8.290 nan 0.000 0.804 147 S N 0.483 116.076 115.700 -0.178 0.000 2.158 147 S HA 0.640 5.110 4.470 0.001 0.000 0.160 147 S C -0.425 174.119 174.600 -0.093 0.000 1.693 147 S CA 0.442 58.562 58.200 -0.134 0.000 1.251 147 S CB 1.258 64.406 63.200 -0.086 0.000 1.153 147 S HN 1.720 nan 8.310 nan 0.000 0.439 148 S N -0.231 115.411 115.700 -0.097 0.000 2.357 148 S HA 0.243 4.714 4.470 0.001 0.000 0.209 148 S C -0.248 174.335 174.600 -0.030 0.000 0.981 148 S CA -0.738 57.434 58.200 -0.048 0.000 1.106 148 S CB -0.031 63.154 63.200 -0.026 0.000 1.266 148 S HN 0.348 nan 8.310 nan 0.000 0.410 149 T N 2.278 116.819 114.554 -0.022 0.000 2.933 149 T HA 0.077 4.428 4.350 0.001 0.000 0.306 149 T C 0.919 175.631 174.700 0.020 0.000 1.045 149 T CA 0.083 62.178 62.100 -0.009 0.000 1.143 149 T CB 0.080 68.944 68.868 -0.005 0.000 1.003 149 T HN 0.910 nan 8.240 nan 0.000 0.540 150 c N 4.848 123.461 118.600 0.021 0.000 2.689 150 c HA 0.622 5.193 4.570 0.001 0.000 0.409 150 c C 0.372 174.499 174.090 0.061 0.000 1.293 150 c CA 0.026 56.385 56.329 0.050 0.000 2.136 150 c CB -1.281 41.239 42.510 0.017 0.000 2.719 150 c HN 0.862 nan 8.230 nan 0.000 0.644 151 V N 3.556 123.535 119.914 0.108 0.000 3.253 151 V HA 0.851 4.972 4.120 0.001 0.000 0.300 151 V C -1.117 175.080 176.094 0.172 0.000 1.398 151 V CA -0.646 61.715 62.300 0.100 0.000 1.067 151 V CB 1.482 33.346 31.823 0.069 0.000 1.102 151 V HN 0.796 nan 8.190 nan 0.000 0.455 152 V N 1.456 121.452 119.914 0.137 0.000 2.577 152 V HA 0.554 4.674 4.120 0.001 0.000 0.303 152 V C -0.404 175.778 176.094 0.147 0.000 1.042 152 V CA -0.243 62.164 62.300 0.179 0.000 0.872 152 V CB 1.176 33.062 31.823 0.106 0.000 0.998 152 V HN 1.238 nan 8.190 nan 0.000 0.423 153 D N 4.166 124.711 120.400 0.243 0.000 2.349 153 D HA -0.035 4.605 4.640 0.001 0.000 0.239 153 D C 1.388 177.737 176.300 0.082 0.000 1.315 153 D CA -0.007 54.073 54.000 0.133 0.000 0.937 153 D CB 0.730 41.674 40.800 0.239 0.000 1.133 153 D HN 0.578 nan 8.370 nan 0.000 0.489 154 Q N -0.082 119.744 119.800 0.043 0.000 2.170 154 Q HA -0.140 4.201 4.340 0.001 0.000 0.203 154 Q C 1.322 177.351 176.000 0.048 0.000 0.976 154 Q CA 1.711 57.532 55.803 0.030 0.000 0.858 154 Q CB -1.499 27.245 28.738 0.011 0.000 0.907 154 Q HN 0.564 nan 8.270 nan 0.000 0.433 155 T N 1.975 116.573 114.554 0.072 0.000 3.160 155 T HA -0.028 4.323 4.350 0.001 0.000 0.257 155 T C 0.282 175.028 174.700 0.076 0.000 1.147 155 T CA 0.515 62.658 62.100 0.072 0.000 1.064 155 T CB -0.567 68.351 68.868 0.084 0.000 0.949 155 T HN 0.575 nan 8.240 nan 0.000 0.526 156 N N 2.328 121.078 118.700 0.083 0.000 2.688 156 N HA -0.158 4.583 4.740 0.001 0.000 0.261 156 N C -1.665 173.894 175.510 0.081 0.000 1.116 156 N CA 0.240 53.336 53.050 0.076 0.000 0.689 156 N CB -1.748 36.772 38.487 0.055 0.000 0.882 156 N HN 0.348 nan 8.380 nan 0.000 0.554 157 N N -0.153 118.623 118.700 0.127 0.000 2.357 157 N HA 0.744 5.485 4.740 0.001 0.000 0.284 157 N C -0.869 174.690 175.510 0.083 0.000 1.236 157 N CA 0.021 53.114 53.050 0.072 0.000 0.774 157 N CB 1.594 40.109 38.487 0.047 0.000 1.534 157 N HN 0.473 nan 8.380 nan 0.000 0.478 158 A N 0.957 123.738 122.820 -0.064 0.000 2.301 158 A HA 0.682 5.003 4.320 0.001 0.000 0.298 158 A C -1.280 176.264 177.584 -0.067 0.000 1.185 158 A CA -0.156 51.895 52.037 0.025 0.000 0.830 158 A CB -0.220 18.792 19.000 0.020 0.000 1.112 158 A HN 0.613 nan 8.150 nan 0.000 0.508 159 Y N 0.068 120.443 120.300 0.124 0.000 2.545 159 Y HA 0.474 5.025 4.550 0.001 0.000 0.348 159 Y C 0.148 176.118 175.900 0.116 0.000 1.002 159 Y CA -0.924 57.260 58.100 0.139 0.000 1.039 159 Y CB 1.899 40.401 38.460 0.069 0.000 1.271 159 Y HN 0.635 nan 8.280 nan 0.000 0.467 160 c N 2.329 121.109 118.600 0.300 0.000 2.370 160 c HA 0.903 5.473 4.570 0.001 0.000 0.354 160 c C -0.323 173.837 174.090 0.117 0.000 1.218 160 c CA -0.491 55.944 56.329 0.177 0.000 2.154 160 c CB 0.515 43.134 42.510 0.182 0.000 2.391 160 c HN 0.580 nan 8.230 nan 0.000 0.540 161 V N 1.364 121.314 119.914 0.060 0.000 3.204 161 V HA 0.423 4.544 4.120 0.001 0.000 0.298 161 V C -0.129 175.965 176.094 0.000 0.000 1.328 161 V CA -0.788 61.528 62.300 0.027 0.000 1.035 161 V CB 2.147 33.980 31.823 0.015 0.000 1.095 161 V HN 0.843 nan 8.190 nan 0.000 0.442 162 T N -0.847 113.701 114.554 -0.009 0.000 2.775 162 T HA 0.265 4.615 4.350 0.001 0.000 0.287 162 T C 0.143 174.830 174.700 -0.022 0.000 0.909 162 T CA -0.289 61.799 62.100 -0.020 0.000 1.081 162 T CB -0.538 68.317 68.868 -0.022 0.000 0.891 162 T HN 0.714 nan 8.240 nan 0.000 0.544 163 c N 5.061 123.647 118.600 -0.023 0.000 2.596 163 c HA 0.118 4.689 4.570 0.001 0.000 0.414 163 c C 1.353 175.424 174.090 -0.031 0.000 1.396 163 c CA -0.512 55.801 56.329 -0.026 0.000 1.698 163 c CB -1.193 41.304 42.510 -0.023 0.000 2.572 163 c HN 0.953 nan 8.230 nan 0.000 0.604 164 N N 3.132 121.809 118.700 -0.037 0.000 2.411 164 N HA 0.122 4.862 4.740 0.001 0.000 0.259 164 N C 0.913 176.393 175.510 -0.050 0.000 1.103 164 N CA -0.108 52.917 53.050 -0.042 0.000 0.954 164 N CB 0.525 38.985 38.487 -0.045 0.000 1.085 164 N HN 0.640 nan 8.380 nan 0.000 0.485 165 R N 3.045 123.517 120.500 -0.046 0.000 2.432 165 R HA 0.196 4.537 4.340 0.001 0.000 0.260 165 R C -0.171 176.092 176.300 -0.062 0.000 0.935 165 R CA -0.242 55.827 56.100 -0.052 0.000 1.080 165 R CB -0.234 30.046 30.300 -0.033 0.000 1.155 165 R HN 0.368 nan 8.270 nan 0.000 0.531 166 I N 2.732 123.267 120.570 -0.059 0.000 2.206 166 I HA 0.115 4.286 4.170 0.001 0.000 0.292 166 I C -0.005 176.070 176.117 -0.070 0.000 1.156 166 I CA -0.580 60.688 61.300 -0.054 0.000 1.356 166 I CB 0.419 38.395 38.000 -0.040 0.000 1.494 166 I HN 0.324 nan 8.210 nan 0.000 0.601 167 c N 4.442 122.983 118.600 -0.098 0.000 3.020 167 c HA 0.160 4.731 4.570 0.001 0.000 0.342 167 c C -2.541 171.405 174.090 -0.240 0.000 1.021 167 c CA -0.719 55.538 56.329 -0.120 0.000 1.402 167 c CB -0.471 41.979 42.510 -0.101 0.000 1.709 167 c HN 0.489 nan 8.230 nan 0.000 0.396 168 P HA 0.252 nan 4.420 nan 0.000 0.201 168 P C -0.041 177.322 177.300 0.106 0.000 1.153 168 P CA 1.288 64.253 63.100 -0.225 0.000 0.894 168 P CB 0.355 32.075 31.700 0.033 0.000 0.736 169 E N 0.763 121.037 120.200 0.124 0.000 2.235 169 E HA 0.512 4.863 4.350 0.001 0.000 0.265 169 E C -1.878 174.754 176.600 0.053 0.000 0.940 169 E CA -2.033 54.441 56.400 0.123 0.000 0.819 169 E CB -0.072 29.681 29.700 0.088 0.000 1.206 169 E HN 0.192 nan 8.360 nan 0.000 0.409 173 S N 0.950 116.652 115.700 0.004 0.000 2.380 173 S HA -0.191 4.280 4.470 0.001 0.000 0.229 173 S C 0.838 175.470 174.600 0.053 0.000 1.050 173 S CA 2.391 60.605 58.200 0.023 0.000 1.100 173 S CB -0.110 63.107 63.200 0.029 0.000 0.984 173 S HN 0.709 nan 8.310 nan 0.000 0.434 174 E N -0.966 119.279 120.200 0.075 0.000 3.918 174 E HA 0.387 4.738 4.350 0.001 0.000 0.183 174 E C 0.650 177.342 176.600 0.152 0.000 1.021 174 E CA 0.566 57.054 56.400 0.147 0.000 1.431 174 E CB -0.173 29.610 29.700 0.138 0.000 1.140 174 E HN 0.410 nan 8.360 nan 0.000 0.435 175 Q N 0.245 120.110 119.800 0.109 0.000 2.677 175 Q HA -0.158 4.183 4.340 0.001 0.000 0.219 175 Q C -0.399 175.747 176.000 0.243 0.000 0.962 175 Q CA 1.258 57.133 55.803 0.120 0.000 0.957 175 Q CB -1.030 27.745 28.738 0.061 0.000 0.992 175 Q HN 0.554 nan 8.270 nan 0.000 0.596 176 Y N -0.857 119.467 120.300 0.040 0.000 2.326 176 Y HA 0.593 5.143 4.550 0.001 0.000 0.329 176 Y C -0.462 175.465 175.900 0.045 0.000 0.973 176 Y CA -1.202 56.922 58.100 0.039 0.000 1.162 176 Y CB 1.247 39.725 38.460 0.029 0.000 1.147 176 Y HN 0.222 nan 8.280 nan 0.000 0.456 177 L N 4.262 125.466 121.223 -0.031 0.000 2.341 177 L HA 0.552 4.892 4.340 0.001 0.000 0.254 177 L C -1.220 175.560 176.870 -0.149 0.000 1.040 177 L CA -1.171 53.633 54.840 -0.060 0.000 0.837 177 L CB 2.202 44.263 42.059 0.004 0.000 1.425 177 L HN 0.539 nan 8.230 nan 0.000 0.414 178 c N 1.015 119.474 118.600 -0.236 0.000 2.281 178 c HA 0.714 5.285 4.570 0.001 0.000 0.325 178 c C 0.823 174.741 174.090 -0.287 0.000 1.282 178 c CA -0.492 55.601 56.329 -0.393 0.000 1.640 178 c CB 0.029 41.926 42.510 -1.022 0.000 2.288 178 c HN 0.855 nan 8.230 nan 0.000 0.507 179 G N 4.443 113.219 108.800 -0.040 0.000 2.398 179 G HA2 0.059 4.019 3.960 0.001 0.000 0.246 179 G HA3 0.059 4.019 3.960 0.001 0.000 0.246 179 G C 0.854 175.707 174.900 -0.077 0.000 1.289 179 G CA -0.046 45.112 45.100 0.097 0.000 0.869 179 G HN 0.880 nan 8.290 nan 0.000 0.543 180 N N 0.905 119.556 118.700 -0.083 0.000 2.609 180 N HA -0.095 4.646 4.740 0.001 0.000 0.190 180 N C 1.167 176.637 175.510 -0.067 0.000 1.157 180 N CA 1.033 54.025 53.050 -0.097 0.000 0.918 180 N CB 0.246 38.681 38.487 -0.088 0.000 0.978 180 N HN 0.678 nan 8.380 nan 0.000 0.448 181 D N -2.365 118.024 120.400 -0.019 0.000 2.398 181 D HA 0.226 4.867 4.640 0.001 0.000 0.210 181 D C 1.236 177.518 176.300 -0.031 0.000 1.094 181 D CA 0.426 54.419 54.000 -0.013 0.000 0.839 181 D CB 0.163 40.984 40.800 0.035 0.000 0.963 181 D HN 0.159 nan 8.370 nan 0.000 0.506 182 G N 0.573 109.340 108.800 -0.055 0.000 2.979 182 G HA2 -0.236 3.725 3.960 0.001 0.000 0.238 182 G HA3 -0.236 3.725 3.960 0.001 0.000 0.238 182 G C -0.172 174.653 174.900 -0.124 0.000 1.805 182 G CA -0.053 45.000 45.100 -0.078 0.000 1.389 182 G HN 0.722 nan 8.290 nan 0.000 0.517 183 V N 1.779 121.596 119.914 -0.162 0.000 4.870 183 V HA -0.126 3.994 4.120 0.001 0.000 0.435 183 V C 0.945 176.770 176.094 -0.448 0.000 0.743 183 V CA 1.625 63.727 62.300 -0.329 0.000 1.662 183 V CB -0.954 30.618 31.823 -0.418 0.000 1.945 183 V HN 1.129 nan 8.190 nan 0.000 0.485 184 T N 6.825 121.144 114.554 -0.392 0.000 2.761 184 T HA 0.446 4.797 4.350 0.001 0.000 0.296 184 T C -0.251 174.168 174.700 -0.469 0.000 0.934 184 T CA 0.035 61.909 62.100 -0.378 0.000 1.091 184 T CB 0.116 68.770 68.868 -0.357 0.000 0.896 184 T HN 0.418 nan 8.240 nan 0.000 0.515 185 Y N 1.237 121.427 120.300 -0.184 0.000 2.335 185 Y HA 0.260 4.810 4.550 0.001 0.000 0.323 185 Y C 1.825 177.727 175.900 0.003 0.000 1.224 185 Y CA -0.738 57.308 58.100 -0.089 0.000 1.241 185 Y CB 1.095 39.532 38.460 -0.038 0.000 1.235 185 Y HN 0.681 nan 8.280 nan 0.000 0.492 186 S N -0.862 114.994 115.700 0.261 0.000 2.503 186 S HA 0.132 4.602 4.470 0.001 0.000 0.217 186 S C 0.314 175.146 174.600 0.386 0.000 0.999 186 S CA 0.234 58.715 58.200 0.468 0.000 0.914 186 S CB 0.056 63.285 63.200 0.049 0.000 0.782 186 S HN 0.538 nan 8.310 nan 0.000 0.520 187 S N -0.353 115.540 115.700 0.323 0.000 2.543 187 S HA 0.721 5.192 4.470 0.001 0.000 0.273 187 S C 0.673 175.395 174.600 0.203 0.000 1.152 187 S CA -0.274 58.088 58.200 0.270 0.000 0.910 187 S CB 1.188 64.596 63.200 0.347 0.000 1.105 187 S HN 0.341 nan 8.310 nan 0.000 0.465 188 A N 2.254 125.145 122.820 0.118 0.000 1.896 188 A HA -0.192 4.128 4.320 0.001 0.000 0.220 188 A C 2.532 180.128 177.584 0.020 0.000 1.206 188 A CA 2.502 54.568 52.037 0.048 0.000 0.647 188 A CB -2.004 17.013 19.000 0.029 0.000 0.828 188 A HN 1.971 nan 8.150 nan 0.000 0.455 189 c N -2.381 116.233 118.600 0.023 0.000 2.432 189 c HA -0.043 4.528 4.570 0.001 0.000 0.280 189 c C 2.456 176.525 174.090 -0.035 0.000 1.353 189 c CA 1.123 57.435 56.329 -0.029 0.000 1.766 189 c CB -1.759 40.720 42.510 -0.052 0.000 1.924 189 c HN 0.643 nan 8.230 nan 0.000 0.509 190 H N 0.416 119.487 119.070 0.002 0.000 2.390 190 H HA -0.096 4.460 4.556 0.001 0.000 0.298 190 H C 2.170 177.455 175.328 -0.072 0.000 1.106 190 H CA 2.239 58.306 56.048 0.032 0.000 1.297 190 H CB -0.270 29.573 29.762 0.136 0.000 1.375 190 H HN 0.592 nan 8.280 nan 0.000 0.509 191 L N 0.457 121.621 121.223 -0.099 0.000 1.973 191 L HA -0.183 4.157 4.340 0.001 0.000 0.208 191 L C 2.671 179.371 176.870 -0.282 0.000 1.073 191 L CA 1.215 55.751 54.840 -0.507 0.000 0.746 191 L CB -0.159 41.616 42.059 -0.474 0.000 0.891 191 L HN 0.061 nan 8.230 nan 0.000 0.433 192 R N -0.007 120.390 120.500 -0.171 0.000 2.227 192 R HA -0.309 4.032 4.340 0.001 0.000 0.259 192 R C 2.252 178.495 176.300 -0.095 0.000 1.139 192 R CA 2.506 58.536 56.100 -0.117 0.000 0.969 192 R CB -0.516 29.733 30.300 -0.086 0.000 0.903 192 R HN 0.377 nan 8.270 nan 0.000 0.452 193 K N -0.606 119.750 120.400 -0.073 0.000 2.002 193 K HA -0.092 4.229 4.320 0.001 0.000 0.209 193 K C 2.200 178.796 176.600 -0.007 0.000 1.048 193 K CA 1.494 57.760 56.287 -0.035 0.000 0.930 193 K CB -0.201 32.287 32.500 -0.019 0.000 0.714 193 K HN 0.257 nan 8.250 nan 0.000 0.438 194 A N 0.982 123.808 122.820 0.009 0.000 2.014 194 A HA -0.095 4.226 4.320 0.001 0.000 0.218 194 A C 2.148 179.725 177.584 -0.011 0.000 1.163 194 A CA 1.650 53.720 52.037 0.054 0.000 0.652 194 A CB -0.731 18.392 19.000 0.205 0.000 0.808 194 A HN 0.279 nan 8.150 nan 0.000 0.449 195 T N -0.842 113.657 114.554 -0.091 0.000 2.652 195 T HA -0.243 4.108 4.350 0.001 0.000 0.267 195 T C 1.974 176.650 174.700 -0.041 0.000 1.039 195 T CA 1.563 63.615 62.100 -0.081 0.000 1.153 195 T CB -0.945 67.855 68.868 -0.113 0.000 0.863 195 T HN 0.593 nan 8.240 nan 0.000 0.428 196 c N 1.232 119.808 118.600 -0.039 0.000 2.446 196 c HA 0.081 4.652 4.570 0.001 0.000 0.277 196 c C 2.575 176.660 174.090 -0.008 0.000 1.275 196 c CA 0.237 56.551 56.329 -0.024 0.000 1.727 196 c CB -1.478 41.014 42.510 -0.030 0.000 2.010 196 c HN 0.483 nan 8.230 nan 0.000 0.486 197 L N 0.722 121.945 121.223 -0.001 0.000 2.017 197 L HA -0.072 4.269 4.340 0.001 0.000 0.208 197 L C 2.362 179.240 176.870 0.013 0.000 1.073 197 L CA 2.028 56.875 54.840 0.011 0.000 0.745 197 L CB -1.506 40.569 42.059 0.026 0.000 0.894 197 L HN 0.419 nan 8.230 nan 0.000 0.432 198 L N 1.249 122.482 121.223 0.016 0.000 2.083 198 L HA 0.021 4.362 4.340 0.001 0.000 0.209 198 L C 1.275 178.150 176.870 0.009 0.000 1.083 198 L CA 1.486 56.335 54.840 0.015 0.000 0.752 198 L CB -0.764 41.305 42.059 0.017 0.000 0.899 198 L HN 0.564 nan 8.230 nan 0.000 0.433 199 G N 0.250 109.052 108.800 0.003 0.000 2.326 199 G HA2 -0.325 3.635 3.960 0.001 0.000 0.286 199 G HA3 -0.325 3.635 3.960 0.001 0.000 0.286 199 G C 0.183 175.090 174.900 0.011 0.000 1.096 199 G CA 0.528 45.633 45.100 0.008 0.000 1.003 199 G HN 0.703 nan 8.290 nan 0.000 0.503 200 R N -1.097 119.402 120.500 -0.001 0.000 2.728 200 R HA 0.421 4.762 4.340 0.001 0.000 0.259 200 R C -0.152 176.137 176.300 -0.018 0.000 1.057 200 R CA -0.219 55.881 56.100 -0.000 0.000 0.908 200 R CB 0.045 30.349 30.300 0.006 0.000 1.259 200 R HN 0.314 nan 8.270 nan 0.000 0.472 201 S N 3.172 118.860 115.700 -0.020 0.000 2.673 201 S HA 0.050 4.521 4.470 0.001 0.000 0.308 201 S C 1.174 175.749 174.600 -0.042 0.000 1.246 201 S CA 0.232 58.410 58.200 -0.037 0.000 1.077 201 S CB 0.138 63.319 63.200 -0.031 0.000 0.814 201 S HN 0.444 nan 8.310 nan 0.000 0.503 202 I N 2.156 122.688 120.570 -0.062 0.000 2.726 202 I HA 0.338 4.508 4.170 0.001 0.000 0.243 202 I C 1.163 177.238 176.117 -0.071 0.000 1.082 202 I CA 0.466 61.729 61.300 -0.062 0.000 1.447 202 I CB -0.159 37.793 38.000 -0.080 0.000 1.250 202 I HN 0.780 nan 8.210 nan 0.000 0.453 203 G N 1.766 110.511 108.800 -0.091 0.000 2.764 203 G HA2 0.010 3.970 3.960 0.001 0.000 0.678 203 G HA3 0.010 3.970 3.960 0.001 0.000 0.678 203 G C -1.389 173.450 174.900 -0.101 0.000 1.341 203 G CA -0.970 44.080 45.100 -0.084 0.000 0.836 203 G HN 0.079 nan 8.290 nan 0.000 0.632 204 L N 3.433 124.601 121.223 -0.092 0.000 2.334 204 L HA 0.705 5.046 4.340 0.001 0.000 0.286 204 L C 1.658 178.466 176.870 -0.103 0.000 1.108 204 L CA 0.859 55.636 54.840 -0.106 0.000 0.875 204 L CB 0.235 42.249 42.059 -0.075 0.000 1.246 204 L HN 1.442 nan 8.230 nan 0.000 0.439 205 A N 5.283 127.998 122.820 -0.174 0.000 1.917 205 A HA -0.008 4.313 4.320 0.001 0.000 0.219 205 A C 0.432 177.997 177.584 -0.031 0.000 1.182 205 A CA 2.226 54.167 52.037 -0.160 0.000 0.633 205 A CB -0.534 18.288 19.000 -0.296 0.000 0.819 205 A HN 1.010 nan 8.150 nan 0.000 0.448 206 Y N -4.627 115.660 120.300 -0.021 0.000 3.074 206 Y HA 0.477 5.028 4.550 0.001 0.000 0.399 206 Y C -1.502 174.392 175.900 -0.009 0.000 1.285 206 Y CA -1.512 56.580 58.100 -0.013 0.000 1.129 206 Y CB 0.112 38.567 38.460 -0.009 0.000 2.167 206 Y HN 0.050 nan 8.280 nan 0.000 0.412 207 E N 1.433 121.878 120.200 0.408 0.000 2.191 207 E HA 0.575 4.925 4.350 0.001 0.000 0.278 207 E C 0.159 176.907 176.600 0.246 0.000 0.972 207 E CA -0.142 56.379 56.400 0.201 0.000 0.804 207 E CB 1.687 31.469 29.700 0.137 0.000 1.110 207 E HN 1.320 nan 8.360 nan 0.000 0.394 208 G N 2.221 111.093 108.800 0.120 0.000 2.422 208 G HA2 -0.171 3.790 3.960 0.001 0.000 0.607 208 G HA3 -0.171 3.790 3.960 0.001 0.000 0.607 208 G C -0.846 174.044 174.900 -0.017 0.000 1.270 208 G CA -0.800 44.356 45.100 0.094 0.000 0.992 208 G HN 0.466 nan 8.290 nan 0.000 0.499 209 K N -0.880 119.484 120.400 -0.060 0.000 2.154 209 K HA 0.540 4.861 4.320 0.001 0.000 0.264 209 K C 0.461 177.061 176.600 -0.000 0.000 1.008 209 K CA -0.340 55.828 56.287 -0.198 0.000 0.937 209 K CB 0.389 32.792 32.500 -0.161 0.000 1.002 209 K HN 0.688 nan 8.250 nan 0.000 0.469 210 c N 4.657 123.228 118.600 -0.047 0.000 2.536 210 c HA 0.412 4.982 4.570 0.001 0.000 0.396 210 c C 0.397 174.536 174.090 0.082 0.000 1.279 210 c CA -1.000 55.382 56.329 0.088 0.000 2.148 210 c CB -0.641 41.857 42.510 -0.019 0.000 2.584 210 c HN 0.655 nan 8.230 nan 0.000 0.579 211 I N -0.507 120.143 120.570 0.133 0.000 2.957 211 I HA 0.546 4.716 4.170 0.001 0.000 0.310 211 I C -0.658 175.514 176.117 0.092 0.000 1.063 211 I CA -1.039 60.308 61.300 0.078 0.000 1.033 211 I CB 1.402 39.434 38.000 0.053 0.000 1.230 211 I HN 0.589 nan 8.210 nan 0.000 0.447 212 K N 2.772 123.215 120.400 0.071 0.000 2.310 212 K HA 0.631 4.952 4.320 0.001 0.000 0.290 212 K C -0.389 176.267 176.600 0.095 0.000 1.077 212 K CA -0.162 56.178 56.287 0.089 0.000 0.922 212 K CB 0.980 33.521 32.500 0.069 0.000 1.057 212 K HN 0.817 nan 8.250 nan 0.000 0.479 213 A N 2.388 125.292 122.820 0.140 0.000 2.387 213 A HA 0.653 4.974 4.320 0.001 0.000 0.298 213 A C 0.167 177.884 177.584 0.222 0.000 1.165 213 A CA -0.600 51.516 52.037 0.132 0.000 0.814 213 A CB 1.255 20.312 19.000 0.095 0.000 1.357 213 A HN 0.600 nan 8.150 nan 0.000 0.443 214 K N -0.430 120.019 120.400 0.083 0.000 2.455 214 K HA 0.696 5.017 4.320 0.001 0.000 0.206 214 K C 0.261 176.536 176.600 -0.541 0.000 1.027 214 K CA 1.215 57.479 56.287 -0.039 0.000 1.113 214 K CB -0.403 32.072 32.500 -0.042 0.000 0.850 214 K HN 2.400 nan 8.250 nan 0.000 0.503 215 S N -1.742 113.639 115.700 -0.532 0.000 2.633 215 S HA 0.423 4.894 4.470 0.001 0.000 0.271 215 S C 0.815 175.326 174.600 -0.149 0.000 1.112 215 S CA -0.072 57.741 58.200 -0.645 0.000 0.828 215 S CB 0.066 63.044 63.200 -0.371 0.000 1.086 215 S HN 0.182 nan 8.310 nan 0.000 0.461 216 c N 1.657 120.230 118.600 -0.044 0.000 2.446 216 c HA 0.073 4.644 4.570 0.001 0.000 0.277 216 c C 1.235 175.334 174.090 0.015 0.000 1.275 216 c CA 1.241 57.629 56.329 0.099 0.000 1.727 216 c CB -0.681 41.897 42.510 0.113 0.000 2.010 216 c HN 0.802 nan 8.230 nan 0.000 0.486 217 E N 1.261 121.447 120.200 -0.024 0.000 2.417 217 E HA 0.080 4.431 4.350 0.001 0.000 0.261 217 E C 0.009 176.589 176.600 -0.034 0.000 1.000 217 E CA 0.798 57.180 56.400 -0.031 0.000 0.919 217 E CB 0.680 30.359 29.700 -0.035 0.000 0.955 217 E HN 0.560 nan 8.360 nan 0.000 0.455 218 D N 1.764 122.142 120.400 -0.036 0.000 1.938 218 D HA -0.171 4.470 4.640 0.001 0.000 0.258 218 D C 0.025 176.283 176.300 -0.071 0.000 0.662 218 D CA 0.615 54.592 54.000 -0.038 0.000 1.381 218 D CB -1.345 39.443 40.800 -0.020 0.000 1.413 218 D HN 0.571 nan 8.370 nan 0.000 0.763 219 I N 2.607 123.123 120.570 -0.091 0.000 2.664 219 I HA 0.282 4.453 4.170 0.001 0.000 0.284 219 I C 1.654 177.678 176.117 -0.156 0.000 1.154 219 I CA 0.869 62.047 61.300 -0.204 0.000 1.402 219 I CB 0.161 38.029 38.000 -0.220 0.000 1.395 219 I HN 0.356 nan 8.210 nan 0.000 0.545 220 Q N 6.279 125.980 119.800 -0.165 0.000 2.527 220 Q HA 0.452 4.793 4.340 0.001 0.000 0.189 220 Q C 0.018 175.965 176.000 -0.089 0.000 1.116 220 Q CA 0.091 55.837 55.803 -0.094 0.000 1.169 220 Q CB 0.796 29.496 28.738 -0.064 0.000 1.211 220 Q HN 0.971 nan 8.270 nan 0.000 0.649 221 C N -1.510 117.769 119.300 -0.035 0.000 3.181 221 C HA 0.554 5.015 4.460 0.001 0.000 0.414 221 C C 0.322 175.318 174.990 0.010 0.000 1.016 221 C CA -0.617 58.398 59.018 -0.004 0.000 1.287 221 C CB -0.327 27.412 27.740 -0.002 0.000 1.665 221 C HN 1.369 nan 8.230 nan 0.000 0.549 222 T N -0.529 114.039 114.554 0.023 0.000 2.973 222 T HA 0.680 5.030 4.350 0.001 0.000 0.308 222 T C 1.556 176.269 174.700 0.023 0.000 1.177 222 T CA 0.966 63.079 62.100 0.022 0.000 0.938 222 T CB 0.554 69.438 68.868 0.026 0.000 1.791 222 T HN 2.807 nan 8.240 nan 0.000 0.581 223 G N -0.289 108.523 108.800 0.020 0.000 2.216 223 G HA2 -0.004 3.957 3.960 0.001 0.000 0.269 223 G HA3 -0.004 3.957 3.960 0.001 0.000 0.269 223 G C 1.381 176.288 174.900 0.012 0.000 0.981 223 G CA 1.050 46.160 45.100 0.016 0.000 0.658 223 G HN 2.368 nan 8.290 nan 0.000 0.539 224 G N -0.984 107.823 108.800 0.012 0.000 2.153 224 G HA2 -0.322 3.639 3.960 0.001 0.000 0.252 224 G HA3 -0.322 3.639 3.960 0.001 0.000 0.252 224 G C 0.452 175.357 174.900 0.009 0.000 0.994 224 G CA 1.398 46.503 45.100 0.008 0.000 0.698 224 G HN 0.932 nan 8.290 nan 0.000 0.521 225 K N -0.267 120.141 120.400 0.013 0.000 2.149 225 K HA 0.433 4.754 4.320 0.001 0.000 0.245 225 K C 0.355 176.963 176.600 0.012 0.000 1.024 225 K CA 0.132 56.427 56.287 0.014 0.000 0.899 225 K CB 0.433 32.946 32.500 0.022 0.000 1.038 225 K HN 0.181 nan 8.250 nan 0.000 0.496 226 K N 1.177 121.585 120.400 0.013 0.000 2.559 226 K HA 0.156 4.477 4.320 0.001 0.000 0.249 226 K C -0.661 175.951 176.600 0.020 0.000 0.958 226 K CA -0.574 55.721 56.287 0.013 0.000 0.901 226 K CB 1.498 34.003 32.500 0.009 0.000 1.124 226 K HN 0.545 nan 8.250 nan 0.000 0.437 227 c N 4.066 122.680 118.600 0.023 0.000 2.568 227 c HA 0.068 4.639 4.570 0.001 0.000 0.401 227 c C -0.256 173.865 174.090 0.052 0.000 1.338 227 c CA 0.011 56.364 56.329 0.040 0.000 1.721 227 c CB -1.112 41.420 42.510 0.036 0.000 2.624 227 c HN 0.703 nan 8.230 nan 0.000 0.614 228 L N 5.126 126.388 121.223 0.065 0.000 2.518 228 L HA 0.703 5.044 4.340 0.001 0.000 0.257 228 L C -0.696 176.231 176.870 0.094 0.000 0.980 228 L CA -0.858 54.027 54.840 0.075 0.000 0.837 228 L CB 0.746 42.819 42.059 0.023 0.000 1.410 228 L HN 0.876 nan 8.230 nan 0.000 0.410 229 W N 1.913 123.131 121.300 -0.137 0.000 2.594 229 W HA 0.673 5.334 4.660 0.001 0.000 0.365 229 W C -1.435 174.862 176.519 -0.370 0.000 1.196 229 W CA -0.011 57.217 57.345 -0.195 0.000 1.258 229 W CB 1.968 31.329 29.460 -0.165 0.000 1.405 229 W HN 0.871 nan 8.180 nan 0.000 0.640 230 D N 1.304 121.202 120.400 -0.837 0.000 2.470 230 D HA 0.101 4.742 4.640 0.001 0.000 0.233 230 D C -0.209 175.800 176.300 -0.484 0.000 1.372 230 D CA -0.449 53.161 54.000 -0.651 0.000 0.994 230 D CB -0.319 40.235 40.800 -0.410 0.000 1.377 230 D HN 0.256 nan 8.370 nan 0.000 0.586 231 F N 1.399 121.450 119.950 0.169 0.000 2.664 231 F HA -0.053 4.475 4.527 0.001 0.000 0.297 231 F C 2.114 177.967 175.800 0.087 0.000 1.164 231 F CA 0.031 58.166 58.000 0.225 0.000 1.472 231 F CB -0.243 38.889 39.000 0.219 0.000 1.108 231 F HN 0.086 nan 8.300 nan 0.000 0.596 232 K N 1.003 121.456 120.400 0.089 0.000 1.968 232 K HA -0.132 4.189 4.320 0.001 0.000 0.222 232 K C 1.938 178.556 176.600 0.030 0.000 1.043 232 K CA 1.952 58.268 56.287 0.048 0.000 0.991 232 K CB -1.022 31.465 32.500 -0.022 0.000 0.744 232 K HN 0.273 nan 8.250 nan 0.000 0.445 233 V N -1.528 118.360 119.914 -0.043 0.000 3.461 233 V HA 0.218 4.339 4.120 0.001 0.000 0.267 233 V C 0.978 177.051 176.094 -0.035 0.000 1.186 233 V CA 0.329 62.604 62.300 -0.042 0.000 1.154 233 V CB -0.919 30.852 31.823 -0.086 0.000 0.802 233 V HN 0.653 nan 8.190 nan 0.000 0.474 234 G N 0.843 109.617 108.800 -0.044 0.000 2.368 234 G HA2 -0.224 3.737 3.960 0.001 0.000 0.290 234 G HA3 -0.224 3.737 3.960 0.001 0.000 0.290 234 G C -0.020 174.634 174.900 -0.410 0.000 1.098 234 G CA 0.389 45.511 45.100 0.038 0.000 1.073 234 G HN 0.671 nan 8.290 nan 0.000 0.511 235 R N -1.029 118.808 120.500 -1.104 0.000 2.855 235 R HA 0.706 5.047 4.340 0.001 0.000 0.266 235 R C 0.619 175.906 176.300 -1.687 0.000 1.034 235 R CA -0.403 54.915 56.100 -1.303 0.000 0.944 235 R CB 1.538 31.530 30.300 -0.513 0.000 1.219 235 R HN 0.424 nan 8.270 nan 0.000 0.474 236 G N 0.410 108.710 108.800 -0.834 0.000 2.502 236 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 236 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 236 G C -0.995 173.870 174.900 -0.059 0.000 1.190 236 G CA -0.245 44.742 45.100 -0.189 0.000 0.933 236 G HN 0.375 nan 8.290 nan 0.000 0.503 237 R N -0.666 119.853 120.500 0.032 0.000 2.508 237 R HA 0.340 4.681 4.340 0.001 0.000 0.283 237 R C -1.463 174.883 176.300 0.078 0.000 1.120 237 R CA -0.452 55.681 56.100 0.055 0.000 0.958 237 R CB 1.035 31.314 30.300 -0.035 0.000 1.215 237 R HN 0.484 nan 8.270 nan 0.000 0.427 238 C N 3.835 123.210 119.300 0.126 0.000 2.183 238 C HA 0.424 4.885 4.460 0.001 0.000 0.409 238 C C 0.709 175.730 174.990 0.052 0.000 1.022 238 C CA -0.033 59.040 59.018 0.092 0.000 1.367 238 C CB -1.011 26.813 27.740 0.140 0.000 1.650 238 C HN 0.748 nan 8.230 nan 0.000 0.499 239 S N 1.657 117.374 115.700 0.028 0.000 2.686 239 S HA 0.678 5.148 4.470 0.001 0.000 0.270 239 S C -0.571 174.033 174.600 0.007 0.000 1.194 239 S CA -0.430 57.776 58.200 0.009 0.000 0.990 239 S CB 0.765 63.962 63.200 -0.004 0.000 1.029 239 S HN 0.573 nan 8.310 nan 0.000 0.560 240 L N 2.316 123.538 121.223 -0.002 0.000 2.316 240 L HA 0.513 4.854 4.340 0.001 0.000 0.280 240 L C -0.156 176.709 176.870 -0.009 0.000 1.006 240 L CA -0.209 54.630 54.840 -0.003 0.000 0.836 240 L CB 0.546 42.603 42.059 -0.003 0.000 1.221 240 L HN 0.849 nan 8.230 nan 0.000 0.418 241 c N 1.721 120.317 118.600 -0.007 0.000 3.019 241 c HA 0.112 4.683 4.570 0.001 0.000 0.295 241 c C 1.906 175.990 174.090 -0.009 0.000 1.256 241 c CA 0.133 56.456 56.329 -0.011 0.000 1.706 241 c CB -0.237 42.268 42.510 -0.008 0.000 2.153 241 c HN 0.911 nan 8.230 nan 0.000 0.618 242 D N 2.401 122.798 120.400 -0.006 0.000 2.421 242 D HA -0.181 4.460 4.640 0.001 0.000 0.223 242 D C 0.633 176.929 176.300 -0.007 0.000 0.979 242 D CA 0.932 54.929 54.000 -0.005 0.000 0.959 242 D CB -0.087 40.711 40.800 -0.002 0.000 0.874 242 D HN 0.661 nan 8.370 nan 0.000 0.513 243 E N 0.062 120.256 120.200 -0.010 0.000 2.231 243 E HA 0.419 4.770 4.350 0.001 0.000 0.277 243 E C 0.127 176.719 176.600 -0.014 0.000 0.999 243 E CA -0.761 55.633 56.400 -0.011 0.000 0.827 243 E CB 1.139 30.831 29.700 -0.013 0.000 1.101 243 E HN 0.316 nan 8.360 nan 0.000 0.393 244 L N 1.619 122.835 121.223 -0.011 0.000 2.225 244 L HA 0.755 5.096 4.340 0.001 0.000 0.257 244 L C 0.269 177.133 176.870 -0.010 0.000 1.101 244 L CA -0.655 54.178 54.840 -0.011 0.000 1.073 244 L CB 1.491 43.545 42.059 -0.007 0.000 1.627 244 L HN 0.852 nan 8.230 nan 0.000 0.518 245 c N -7.299 111.296 118.600 -0.008 0.000 5.509 245 c HA 0.281 4.851 4.570 0.001 0.000 0.371 245 c C -1.209 172.880 174.090 -0.002 0.000 1.296 245 c CA 0.735 57.061 56.329 -0.006 0.000 2.188 245 c CB -1.142 41.362 42.510 -0.010 0.000 2.399 245 c HN 0.693 nan 8.230 nan 0.000 0.484 246 P HA -0.138 nan 4.420 nan 0.000 0.225 246 P C -0.079 177.225 177.300 0.006 0.000 1.157 246 P CA 2.371 65.473 63.100 0.003 0.000 0.845 246 P CB -0.248 31.455 31.700 0.004 0.000 0.751 251 D N -0.672 119.736 120.400 0.014 0.000 3.455 251 D HA 0.740 5.380 4.640 0.001 0.000 0.320 251 D C -1.318 174.994 176.300 0.021 0.000 1.401 251 D CA 1.387 55.397 54.000 0.017 0.000 0.982 251 D CB 1.246 42.057 40.800 0.018 0.000 1.397 251 D HN 1.324 nan 8.370 nan 0.000 0.607 252 E N -0.793 119.423 120.200 0.027 0.000 3.447 252 E HA 0.364 4.715 4.350 0.001 0.000 0.317 252 E C -3.105 173.521 176.600 0.045 0.000 1.173 252 E CA -0.874 55.547 56.400 0.034 0.000 0.984 252 E CB -0.033 29.686 29.700 0.032 0.000 1.077 252 E HN 0.390 nan 8.360 nan 0.000 0.501 253 P HA 0.766 nan 4.420 nan 0.000 0.303 253 P C -0.258 177.091 177.300 0.080 0.000 1.350 253 P CA -0.332 62.810 63.100 0.069 0.000 0.880 253 P CB 1.355 33.091 31.700 0.060 0.000 1.018 254 V N 0.841 120.811 119.914 0.095 0.000 3.126 254 V HA 0.725 4.846 4.120 0.001 0.000 0.314 254 V C -0.658 175.484 176.094 0.080 0.000 1.138 254 V CA -0.967 61.388 62.300 0.092 0.000 1.034 254 V CB 1.816 33.679 31.823 0.066 0.000 1.075 254 V HN 0.721 nan 8.190 nan 0.000 0.442 255 C N 1.668 120.969 119.300 0.002 0.000 2.408 255 C HA 0.948 5.409 4.460 0.001 0.000 0.321 255 C C 0.510 175.376 174.990 -0.207 0.000 1.245 255 C CA 0.462 59.422 59.018 -0.096 0.000 1.523 255 C CB 0.231 27.910 27.740 -0.103 0.000 2.178 255 C HN 1.492 nan 8.230 nan 0.000 0.488 256 A N 3.722 126.499 122.820 -0.072 0.000 2.284 256 A HA 0.664 4.984 4.320 0.001 0.000 0.317 256 A C 1.087 178.645 177.584 -0.044 0.000 1.120 256 A CA 0.056 52.069 52.037 -0.041 0.000 0.900 256 A CB 0.563 19.604 19.000 0.068 0.000 1.319 256 A HN 1.023 nan 8.150 nan 0.000 0.494 257 S N 0.783 116.472 115.700 -0.018 0.000 2.370 257 S HA -0.195 4.276 4.470 0.001 0.000 0.226 257 S C 1.409 176.020 174.600 0.018 0.000 1.033 257 S CA 1.760 59.957 58.200 -0.005 0.000 1.011 257 S CB -0.447 62.757 63.200 0.006 0.000 0.852 257 S HN 0.898 nan 8.310 nan 0.000 0.457 258 D N 1.384 121.808 120.400 0.040 0.000 2.350 258 D HA -0.121 4.520 4.640 0.001 0.000 0.216 258 D C -0.309 176.015 176.300 0.039 0.000 0.968 258 D CA 0.470 54.505 54.000 0.058 0.000 0.894 258 D CB -0.478 40.372 40.800 0.084 0.000 0.909 258 D HN 0.297 nan 8.370 nan 0.000 0.520 259 N N -0.273 118.438 118.700 0.017 0.000 3.829 259 N HA 0.021 4.761 4.740 0.001 0.000 0.263 259 N C -1.056 174.445 175.510 -0.014 0.000 1.029 259 N CA 0.683 53.737 53.050 0.006 0.000 0.673 259 N CB -1.505 36.992 38.487 0.016 0.000 1.294 259 N HN 0.583 nan 8.380 nan 0.000 0.610 260 A N -0.562 122.237 122.820 -0.035 0.000 2.608 260 A HA 0.845 5.166 4.320 0.001 0.000 0.292 260 A C -0.407 177.105 177.584 -0.120 0.000 1.066 260 A CA -0.390 51.587 52.037 -0.099 0.000 0.676 260 A CB 1.331 20.247 19.000 -0.140 0.000 1.277 260 A HN 0.085 nan 8.150 nan 0.000 0.413 261 T N 0.191 114.626 114.554 -0.199 0.000 2.932 261 T HA 0.787 5.138 4.350 0.001 0.000 0.289 261 T C -0.844 173.682 174.700 -0.290 0.000 1.039 261 T CA -0.140 61.879 62.100 -0.134 0.000 1.024 261 T CB 1.072 69.909 68.868 -0.052 0.000 1.090 261 T HN 0.550 nan 8.240 nan 0.000 0.496 262 Y N -1.144 119.160 120.300 0.006 0.000 3.059 262 Y HA 0.647 5.198 4.550 0.001 0.000 0.301 262 Y C 0.631 176.537 175.900 0.010 0.000 1.677 262 Y CA -1.151 56.953 58.100 0.006 0.000 1.079 262 Y CB 0.968 39.428 38.460 0.000 0.000 1.534 262 Y HN 0.811 nan 8.280 nan 0.000 0.473 263 A N 0.173 123.163 122.820 0.283 0.000 3.774 263 A HA 0.528 4.849 4.320 0.001 0.000 0.171 263 A C 0.040 177.675 177.584 0.085 0.000 1.655 263 A CA 0.256 52.373 52.037 0.134 0.000 1.543 263 A CB -0.894 18.167 19.000 0.102 0.000 1.659 263 A HN 0.634 nan 8.150 nan 0.000 0.636 264 S N -0.279 115.446 115.700 0.041 0.000 2.606 264 S HA 0.179 4.649 4.470 0.001 0.000 0.257 264 S C 0.915 175.504 174.600 -0.018 0.000 1.327 264 S CA 0.510 58.718 58.200 0.014 0.000 0.984 264 S CB 0.265 63.469 63.200 0.008 0.000 0.941 264 S HN 0.775 nan 8.310 nan 0.000 0.576 265 E N 0.615 120.802 120.200 -0.021 0.000 2.028 265 E HA -0.299 4.052 4.350 0.001 0.000 0.217 265 E C 2.215 178.776 176.600 -0.066 0.000 1.039 265 E CA 1.498 57.872 56.400 -0.043 0.000 0.882 265 E CB -1.567 28.116 29.700 -0.029 0.000 0.794 265 E HN 0.843 nan 8.360 nan 0.000 0.488 266 c N 1.897 120.470 118.600 -0.045 0.000 2.353 266 c HA -0.388 4.183 4.570 0.001 0.000 0.249 266 c C 2.912 176.958 174.090 -0.073 0.000 1.038 266 c CA 3.249 59.551 56.329 -0.045 0.000 1.890 266 c CB -1.695 40.801 42.510 -0.023 0.000 2.158 266 c HN 0.681 nan 8.230 nan 0.000 0.424 267 A N 1.010 123.782 122.820 -0.079 0.000 1.859 267 A HA -0.120 4.201 4.320 0.001 0.000 0.217 267 A C 2.112 179.522 177.584 -0.290 0.000 1.198 267 A CA 3.233 55.201 52.037 -0.115 0.000 0.629 267 A CB -0.626 18.347 19.000 -0.045 0.000 0.830 267 A HN 1.120 nan 8.150 nan 0.000 0.446 268 M N -0.895 118.459 119.600 -0.410 0.000 2.576 268 M HA 0.319 4.799 4.480 0.001 0.000 0.322 268 M C 0.436 176.564 176.300 -0.286 0.000 1.184 268 M CA 0.105 55.056 55.300 -0.582 0.000 0.967 268 M CB -0.465 31.475 32.600 -1.101 0.000 1.372 268 M HN 0.325 nan 8.290 nan 0.000 0.509 269 K N 1.664 121.957 120.400 -0.177 0.000 1.977 269 K HA -0.190 4.130 4.320 0.001 0.000 0.218 269 K C 1.379 177.922 176.600 -0.095 0.000 1.051 269 K CA 2.482 58.704 56.287 -0.108 0.000 0.953 269 K CB -0.442 32.014 32.500 -0.073 0.000 0.727 269 K HN 0.486 nan 8.250 nan 0.000 0.445 270 E N 1.339 121.487 120.200 -0.086 0.000 2.347 270 E HA -0.010 4.341 4.350 0.001 0.000 0.196 270 E C 1.753 178.319 176.600 -0.057 0.000 1.008 270 E CA 0.834 57.202 56.400 -0.054 0.000 0.852 270 E CB -0.452 29.226 29.700 -0.036 0.000 0.783 270 E HN 0.325 nan 8.360 nan 0.000 0.505 271 A N 2.059 124.808 122.820 -0.118 0.000 1.870 271 A HA -0.283 4.038 4.320 0.001 0.000 0.219 271 A C 2.506 180.067 177.584 -0.038 0.000 1.286 271 A CA 3.129 55.096 52.037 -0.116 0.000 0.682 271 A CB -1.483 17.313 19.000 -0.341 0.000 0.844 271 A HN 0.434 nan 8.150 nan 0.000 0.460 272 A N -1.614 121.172 122.820 -0.056 0.000 1.832 272 A HA -0.093 4.228 4.320 0.001 0.000 0.214 272 A C 2.376 179.955 177.584 -0.009 0.000 1.200 272 A CA 1.721 53.746 52.037 -0.020 0.000 0.610 272 A CB -1.485 17.493 19.000 -0.037 0.000 0.842 272 A HN 0.727 nan 8.150 nan 0.000 0.444 273 c N -0.823 117.763 118.600 -0.023 0.000 2.806 273 c HA -0.162 4.409 4.570 0.001 0.000 0.285 273 c C 3.168 177.258 174.090 0.001 0.000 1.171 273 c CA 1.696 58.018 56.329 -0.011 0.000 1.802 273 c CB -1.433 41.066 42.510 -0.020 0.000 1.897 273 c HN 0.650 nan 8.230 nan 0.000 0.408 274 S N 0.594 116.292 115.700 -0.004 0.000 2.389 274 S HA -0.198 4.272 4.470 0.001 0.000 0.231 274 S C 1.403 176.013 174.600 0.018 0.000 1.052 274 S CA 1.773 59.976 58.200 0.005 0.000 1.053 274 S CB -0.592 62.610 63.200 0.003 0.000 0.886 274 S HN 0.843 nan 8.310 nan 0.000 0.456 275 S N 0.466 116.180 115.700 0.023 0.000 2.218 275 S HA 0.578 5.048 4.470 0.001 0.000 0.225 275 S C 0.515 175.144 174.600 0.048 0.000 1.243 275 S CA -0.060 58.165 58.200 0.041 0.000 1.057 275 S CB 0.153 63.386 63.200 0.056 0.000 0.985 275 S HN 0.444 nan 8.310 nan 0.000 0.434 276 G N -1.545 107.297 108.800 0.070 0.000 2.537 276 G HA2 0.663 4.624 3.960 0.001 0.000 0.308 276 G HA3 0.663 4.624 3.960 0.001 0.000 0.308 276 G C -0.912 174.032 174.900 0.074 0.000 1.237 276 G CA -0.431 44.721 45.100 0.086 0.000 0.968 276 G HN 1.592 nan 8.290 nan 0.000 0.481 277 V N -1.218 118.721 119.914 0.043 0.000 3.488 277 V HA -0.153 3.968 4.120 0.001 0.000 0.500 277 V C -0.316 175.736 176.094 -0.070 0.000 0.682 277 V CA -0.110 62.147 62.300 -0.071 0.000 2.049 277 V CB -0.944 30.830 31.823 -0.082 0.000 2.482 277 V HN 1.452 nan 8.190 nan 0.000 0.507 278 L N 3.501 124.644 121.223 -0.133 0.000 2.343 278 L HA 0.887 5.227 4.340 0.001 0.000 0.275 278 L C -0.391 176.424 176.870 -0.090 0.000 1.056 278 L CA 0.033 54.812 54.840 -0.102 0.000 0.804 278 L CB 1.321 43.309 42.059 -0.118 0.000 1.203 278 L HN 0.586 nan 8.230 nan 0.000 0.440 279 L N 3.275 124.464 121.223 -0.057 0.000 2.323 279 L HA 0.930 5.270 4.340 0.001 0.000 0.265 279 L C 0.062 176.911 176.870 -0.036 0.000 1.012 279 L CA -0.559 54.261 54.840 -0.033 0.000 0.820 279 L CB 1.727 43.782 42.059 -0.007 0.000 1.334 279 L HN 0.726 nan 8.230 nan 0.000 0.427 280 E N 0.274 120.460 120.200 -0.025 0.000 2.336 280 E HA 0.513 4.864 4.350 0.001 0.000 0.267 280 E C -0.834 175.753 176.600 -0.023 0.000 0.906 280 E CA -0.727 55.658 56.400 -0.025 0.000 0.781 280 E CB 2.266 31.951 29.700 -0.025 0.000 1.261 280 E HN 0.405 nan 8.360 nan 0.000 0.436 281 V N 3.461 123.362 119.914 -0.022 0.000 2.341 281 V HA 0.142 4.262 4.120 0.001 0.000 0.248 281 V C 1.498 177.560 176.094 -0.055 0.000 1.107 281 V CA 0.635 62.917 62.300 -0.029 0.000 1.069 281 V CB -0.234 31.585 31.823 -0.007 0.000 1.177 281 V HN 0.925 nan 8.190 nan 0.000 0.492 282 K N 5.179 125.504 120.400 -0.126 0.000 2.030 282 K HA -0.160 4.161 4.320 0.001 0.000 0.222 282 K C 0.811 177.326 176.600 -0.142 0.000 1.056 282 K CA 2.539 58.703 56.287 -0.203 0.000 0.957 282 K CB -0.041 32.195 32.500 -0.440 0.000 0.727 282 K HN 1.002 nan 8.250 nan 0.000 0.452 283 H N -4.157 114.932 119.070 0.031 0.000 2.917 283 H HA 0.284 4.841 4.556 0.001 0.000 0.299 283 H C -1.052 174.294 175.328 0.030 0.000 1.418 283 H CA -0.577 55.487 56.048 0.027 0.000 1.138 283 H CB 0.558 30.333 29.762 0.022 0.000 1.830 283 H HN 0.165 nan 8.280 nan 0.000 0.514 284 S N -0.179 115.660 115.700 0.231 0.000 2.645 284 S HA 0.574 5.045 4.470 0.001 0.000 0.266 284 S C 0.908 175.617 174.600 0.183 0.000 1.258 284 S CA 0.482 58.775 58.200 0.154 0.000 0.990 284 S CB 0.862 64.117 63.200 0.091 0.000 0.967 284 S HN 1.594 nan 8.310 nan 0.000 0.556 285 G N 0.737 109.609 108.800 0.120 0.000 2.692 285 G HA2 -0.153 3.808 3.960 0.001 0.000 0.248 285 G HA3 -0.153 3.808 3.960 0.001 0.000 0.248 285 G C 0.024 175.012 174.900 0.147 0.000 1.340 285 G CA -0.067 45.092 45.100 0.099 0.000 0.896 285 G HN 1.510 nan 8.290 nan 0.000 0.570 286 S N -1.805 113.959 115.700 0.107 0.000 2.693 286 S HA 0.678 5.149 4.470 0.001 0.000 0.276 286 S C 0.264 174.981 174.600 0.196 0.000 1.192 286 S CA 0.508 58.785 58.200 0.129 0.000 0.994 286 S CB 0.751 63.990 63.200 0.065 0.000 1.012 286 S HN 2.239 nan 8.310 nan 0.000 0.550 287 C N 2.956 122.419 119.300 0.272 0.000 2.880 287 C HA 0.903 5.364 4.460 0.001 0.000 0.320 287 C C -1.003 174.074 174.990 0.145 0.000 1.176 287 C CA -0.517 58.670 59.018 0.283 0.000 1.390 287 C CB 0.614 28.863 27.740 0.849 0.000 1.846 287 C HN 1.002 nan 8.230 nan 0.000 0.478 288 N N 0.968 119.717 118.700 0.081 0.000 3.355 288 N HA 0.628 5.368 4.740 0.001 0.000 0.238 288 N C -0.610 174.918 175.510 0.030 0.000 1.466 288 N CA 0.405 53.483 53.050 0.046 0.000 0.882 288 N CB 1.268 39.772 38.487 0.029 0.000 1.406 288 N HN 1.256 nan 8.380 nan 0.000 0.500 289 S N 0.511 116.223 115.700 0.021 0.000 2.751 289 S HA 0.769 5.240 4.470 0.001 0.000 0.247 289 S C 0.978 175.583 174.600 0.008 0.000 1.103 289 S CA 0.433 58.642 58.200 0.014 0.000 1.090 289 S CB -1.301 61.908 63.200 0.015 0.000 0.928 289 S HN 1.881 nan 8.310 nan 0.000 0.502 290 I N 0.000 120.574 120.570 0.007 0.000 2.984 290 I HA 0.000 4.171 4.170 0.001 0.000 0.288 290 I CA 0.000 61.302 61.300 0.004 0.000 1.566 290 I CB 0.000 38.002 38.000 0.003 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494