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 2qov_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.097 52.037 0.099 0.000 0.836 1 A CB 0.000 19.081 19.000 0.136 0.000 0.831 2 K N 0.001 120.406 120.400 0.009 0.000 2.207 2 K HA -0.149 4.171 4.320 0.000 0.000 0.208 2 K C 1.540 178.109 176.600 -0.053 0.000 1.046 2 K CA 2.014 58.289 56.287 -0.020 0.000 0.929 2 K CB -0.075 32.404 32.500 -0.036 0.000 0.720 2 K HN 0.474 nan 8.250 nan 0.000 0.463 3 L N -0.682 120.469 121.223 -0.120 0.000 2.537 3 L HA 0.046 4.386 4.340 0.000 0.000 0.224 3 L C 2.072 178.752 176.870 -0.316 0.000 1.065 3 L CA 1.087 55.810 54.840 -0.195 0.000 0.860 3 L CB -0.520 41.391 42.059 -0.247 0.000 1.086 3 L HN 0.259 nan 8.230 nan 0.000 0.482 4 H N 1.372 119.946 119.070 -0.826 0.000 2.252 4 H HA -0.237 4.319 4.556 0.000 0.000 0.292 4 H C 1.523 176.576 175.328 -0.459 0.000 1.082 4 H CA 2.750 58.029 56.048 -1.282 0.000 1.229 4 H CB -0.337 28.872 29.762 -0.922 0.000 1.353 4 H HN 0.387 nan 8.280 nan 0.000 0.488 5 D N -0.873 119.307 120.400 -0.365 0.000 2.123 5 D HA -0.192 4.448 4.640 0.000 0.000 0.196 5 D C 2.012 178.277 176.300 -0.057 0.000 0.992 5 D CA 1.347 55.178 54.000 -0.281 0.000 0.833 5 D CB -0.672 40.017 40.800 -0.185 0.000 0.954 5 D HN 0.444 nan 8.370 nan 0.000 0.455 6 Y N 0.267 120.523 120.300 -0.074 0.000 2.173 6 Y HA -0.402 4.148 4.550 0.000 0.000 0.282 6 Y C 2.148 178.148 175.900 0.168 0.000 1.192 6 Y CA 1.551 59.679 58.100 0.047 0.000 1.176 6 Y CB -0.498 38.013 38.460 0.084 0.000 0.969 6 Y HN 0.116 nan 8.280 nan 0.000 0.519 7 Y N 1.470 121.951 120.300 0.301 0.000 2.097 7 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 7 Y C 2.592 178.560 175.900 0.114 0.000 1.152 7 Y CA 2.442 60.748 58.100 0.344 0.000 1.136 7 Y CB -0.866 37.815 38.460 0.368 0.000 0.975 7 Y HN 0.091 nan 8.280 nan 0.000 0.498 8 K N 0.453 120.711 120.400 -0.236 0.000 2.002 8 K HA -0.183 4.137 4.320 0.000 0.000 0.209 8 K C 1.428 177.878 176.600 -0.250 0.000 1.048 8 K CA 2.197 58.274 56.287 -0.351 0.000 0.930 8 K CB -0.624 31.742 32.500 -0.224 0.000 0.714 8 K HN 0.386 nan 8.250 nan 0.000 0.438 9 D N 0.911 121.192 120.400 -0.197 0.000 2.088 9 D HA -0.163 4.477 4.640 0.000 0.000 0.196 9 D C 1.992 178.148 176.300 -0.241 0.000 0.983 9 D CA 1.124 55.008 54.000 -0.194 0.000 0.846 9 D CB -0.481 40.212 40.800 -0.180 0.000 0.992 9 D HN 0.291 nan 8.370 nan 0.000 0.448 10 E N 0.999 120.965 120.200 -0.390 0.000 2.001 10 E HA -0.091 4.259 4.350 0.000 0.000 0.195 10 E C 1.360 177.815 176.600 -0.242 0.000 1.002 10 E CA 0.566 56.701 56.400 -0.442 0.000 0.819 10 E CB -0.224 28.845 29.700 -1.051 0.000 0.769 10 E HN 0.020 nan 8.360 nan 0.000 0.454 11 V N 0.456 120.274 119.914 -0.160 0.000 4.031 11 V HA -0.111 4.009 4.120 0.000 0.000 0.263 11 V C 2.195 178.215 176.094 -0.123 0.000 0.872 11 V CA 0.534 62.815 62.300 -0.032 0.000 0.854 11 V CB -0.039 31.916 31.823 0.220 0.000 1.183 11 V HN 0.421 nan 8.190 nan 0.000 0.390 12 V N -0.875 118.966 119.914 -0.122 0.000 0.639 12 V HA -0.491 3.629 4.120 0.000 0.000 0.092 12 V C 2.200 178.281 176.094 -0.021 0.000 1.425 12 V CA 3.219 65.418 62.300 -0.168 0.000 3.259 12 V CB -1.993 29.607 31.823 -0.373 0.000 0.513 12 V HN 1.066 nan 8.190 nan 0.000 0.516 13 K N 1.453 121.818 120.400 -0.059 0.000 2.074 13 K HA -0.222 4.098 4.320 0.000 0.000 0.209 13 K C 1.898 178.504 176.600 0.010 0.000 1.048 13 K CA 2.242 58.516 56.287 -0.022 0.000 0.926 13 K CB -0.414 32.056 32.500 -0.050 0.000 0.713 13 K HN 0.586 nan 8.250 nan 0.000 0.444 14 K N 1.367 121.770 120.400 0.005 0.000 2.211 14 K HA -0.127 4.193 4.320 0.000 0.000 0.204 14 K C 1.743 178.390 176.600 0.079 0.000 1.047 14 K CA 1.372 57.673 56.287 0.024 0.000 0.935 14 K CB -0.014 32.495 32.500 0.016 0.000 0.728 14 K HN 0.369 nan 8.250 nan 0.000 0.452 15 L N -0.390 120.924 121.223 0.152 0.000 2.316 15 L HA -0.007 4.333 4.340 0.000 0.000 0.207 15 L C 2.423 179.434 176.870 0.236 0.000 1.070 15 L CA -0.129 54.887 54.840 0.294 0.000 0.820 15 L CB -0.382 41.959 42.059 0.471 0.000 0.992 15 L HN -0.032 nan 8.230 nan 0.000 0.466 16 M N 0.427 120.143 119.600 0.193 0.000 2.146 16 M HA -0.194 4.286 4.480 0.000 0.000 0.256 16 M C 2.235 178.577 176.300 0.070 0.000 1.075 16 M CA 2.428 57.819 55.300 0.151 0.000 1.082 16 M CB -1.555 31.095 32.600 0.085 0.000 1.355 16 M HN 0.475 nan 8.290 nan 0.000 0.402 17 T N -3.945 110.626 114.554 0.028 0.000 3.023 17 T HA 0.106 4.456 4.350 0.000 0.000 0.249 17 T C 1.689 176.345 174.700 -0.074 0.000 1.050 17 T CA 0.014 62.102 62.100 -0.020 0.000 1.088 17 T CB 0.371 69.225 68.868 -0.024 0.000 0.946 17 T HN 0.169 nan 8.240 nan 0.000 0.480 18 E N 1.495 121.648 120.200 -0.078 0.000 1.992 18 E HA -0.028 4.322 4.350 0.000 0.000 0.202 18 E C 1.020 177.393 176.600 -0.379 0.000 1.007 18 E CA 1.285 57.551 56.400 -0.223 0.000 0.857 18 E CB -0.331 29.277 29.700 -0.153 0.000 0.796 18 E HN 0.582 nan 8.360 nan 0.000 0.486 19 F N 0.798 120.534 119.950 -0.355 0.000 2.769 19 F HA 0.085 4.612 4.527 0.000 0.000 0.304 19 F C 0.918 176.410 175.800 -0.513 0.000 1.158 19 F CA 0.393 58.064 58.000 -0.549 0.000 1.398 19 F CB -0.725 37.636 39.000 -1.064 0.000 1.094 19 F HN 0.128 nan 8.300 nan 0.000 0.553 20 N N 0.071 118.667 118.700 -0.173 0.000 2.710 20 N HA -0.310 4.430 4.740 0.000 0.000 0.249 20 N C -0.832 174.683 175.510 0.010 0.000 1.059 20 N CA 0.177 53.188 53.050 -0.064 0.000 0.720 20 N CB -1.763 36.695 38.487 -0.048 0.000 0.983 20 N HN 0.211 nan 8.380 nan 0.000 0.544 21 Y N 0.800 121.174 120.300 0.123 0.000 2.834 21 Y HA -0.037 4.513 4.550 0.000 0.000 0.355 21 Y C 1.893 177.828 175.900 0.059 0.000 1.287 21 Y CA 0.016 58.171 58.100 0.091 0.000 1.647 21 Y CB -0.260 38.254 38.460 0.090 0.000 1.221 21 Y HN 0.277 nan 8.280 nan 0.000 0.519 22 N N 0.916 119.740 118.700 0.207 0.000 2.272 22 N HA -0.154 4.586 4.740 0.000 0.000 0.185 22 N C 0.476 176.048 175.510 0.104 0.000 1.014 22 N CA 0.970 54.093 53.050 0.121 0.000 0.870 22 N CB 0.221 38.764 38.487 0.093 0.000 0.975 22 N HN 0.357 nan 8.380 nan 0.000 0.433 23 S N -0.174 115.596 115.700 0.117 0.000 2.500 23 S HA 0.265 4.735 4.470 0.000 0.000 0.301 23 S C 0.776 175.411 174.600 0.059 0.000 1.092 23 S CA -0.771 57.471 58.200 0.069 0.000 1.030 23 S CB 2.191 65.418 63.200 0.044 0.000 1.031 23 S HN -0.020 nan 8.310 nan 0.000 0.483 24 V N 5.854 125.794 119.914 0.043 0.000 2.358 24 V HA 0.025 4.145 4.120 0.000 0.000 0.246 24 V C 1.625 177.732 176.094 0.022 0.000 1.047 24 V CA 1.880 64.199 62.300 0.032 0.000 1.035 24 V CB -0.426 31.408 31.823 0.020 0.000 0.658 24 V HN 0.916 nan 8.190 nan 0.000 0.452 25 M N 0.725 120.339 119.600 0.022 0.000 2.941 25 M HA 0.156 4.636 4.480 0.000 0.000 0.199 25 M C 0.958 177.252 176.300 -0.011 0.000 1.245 25 M CA 0.752 56.067 55.300 0.025 0.000 1.137 25 M CB -0.683 31.934 32.600 0.028 0.000 1.712 25 M HN 0.504 nan 8.290 nan 0.000 0.433 26 Q N -0.275 119.489 119.800 -0.061 0.000 2.534 26 Q HA 0.197 4.537 4.340 0.000 0.000 0.207 26 Q C -0.038 175.760 176.000 -0.337 0.000 0.735 26 Q CA 0.791 56.485 55.803 -0.182 0.000 0.904 26 Q CB 0.078 28.695 28.738 -0.200 0.000 1.294 26 Q HN 0.244 nan 8.270 nan 0.000 0.553 27 V N 2.861 122.539 119.914 -0.393 0.000 2.915 27 V HA -0.024 4.097 4.120 0.000 0.000 0.289 27 V C -2.301 173.732 176.094 -0.101 0.000 1.067 27 V CA -0.546 61.541 62.300 -0.354 0.000 1.238 27 V CB -1.290 30.572 31.823 0.065 0.000 0.809 27 V HN 0.130 nan 8.190 nan 0.000 0.449 28 P HA 0.035 nan 4.420 nan 0.000 0.242 28 P C 0.134 177.445 177.300 0.018 0.000 1.116 28 P CA 0.706 63.761 63.100 -0.076 0.000 0.954 28 P CB 0.103 31.753 31.700 -0.084 0.000 0.908 29 R N 1.789 122.285 120.500 -0.006 0.000 2.583 29 R HA 0.407 4.747 4.340 0.000 0.000 0.268 29 R C 0.181 176.385 176.300 -0.160 0.000 1.101 29 R CA -0.908 55.094 56.100 -0.163 0.000 1.180 29 R CB 0.148 30.437 30.300 -0.018 0.000 1.128 29 R HN 0.128 nan 8.270 nan 0.000 0.568 30 V N 0.533 120.322 119.914 -0.208 0.000 3.051 30 V HA 0.192 4.312 4.120 0.000 0.000 0.306 30 V C 0.012 175.892 176.094 -0.356 0.000 1.083 30 V CA -0.078 62.062 62.300 -0.267 0.000 1.104 30 V CB 1.030 32.620 31.823 -0.387 0.000 1.027 30 V HN 0.734 nan 8.190 nan 0.000 0.483 31 E N 2.982 122.968 120.200 -0.356 0.000 2.378 31 E HA 0.311 4.661 4.350 0.000 0.000 0.282 31 E C -0.718 175.716 176.600 -0.277 0.000 0.910 31 E CA -0.864 55.354 56.400 -0.302 0.000 0.816 31 E CB 0.764 30.357 29.700 -0.180 0.000 1.359 31 E HN 0.756 nan 8.360 nan 0.000 0.397 32 K N 2.779 122.989 120.400 -0.316 0.000 4.845 32 K HA -0.238 4.082 4.320 0.000 0.000 0.562 32 K C -0.645 175.850 176.600 -0.175 0.000 1.537 32 K CA 0.643 56.791 56.287 -0.232 0.000 1.210 32 K CB -0.880 31.524 32.500 -0.160 0.000 1.864 32 K HN 0.347 nan 8.250 nan 0.000 0.275 33 I N 3.289 123.769 120.570 -0.150 0.000 3.138 33 I HA -0.008 4.162 4.170 0.000 0.000 0.288 33 I C 2.090 178.177 176.117 -0.050 0.000 1.148 33 I CA 0.698 61.961 61.300 -0.062 0.000 1.315 33 I CB 1.236 39.280 38.000 0.073 0.000 1.426 33 I HN 0.965 nan 8.210 nan 0.000 0.615 34 T N 0.867 115.409 114.554 -0.020 0.000 3.151 34 T HA 0.385 4.735 4.350 0.000 0.000 0.239 34 T C 0.641 175.313 174.700 -0.047 0.000 0.979 34 T CA -0.106 61.974 62.100 -0.033 0.000 1.194 34 T CB -0.456 68.403 68.868 -0.015 0.000 0.982 34 T HN 0.411 nan 8.240 nan 0.000 0.428 35 L N 1.232 122.440 121.223 -0.024 0.000 0.585 35 L HA -0.235 4.105 4.340 0.000 0.000 0.356 35 L C 0.458 177.308 176.870 -0.034 0.000 0.995 35 L CA 0.874 55.687 54.840 -0.045 0.000 1.223 35 L CB -0.230 41.744 42.059 -0.142 0.000 0.010 35 L HN 0.787 nan 8.230 nan 0.000 0.091 36 N N 1.247 119.932 118.700 -0.024 0.000 2.587 36 N HA 0.026 4.766 4.740 0.000 0.000 0.341 36 N C 0.510 176.013 175.510 -0.012 0.000 0.585 36 N CA 0.507 53.547 53.050 -0.017 0.000 1.401 36 N CB 0.056 38.541 38.487 -0.004 0.000 1.700 36 N HN 0.717 nan 8.380 nan 0.000 1.698 37 M N 0.787 120.386 119.600 -0.001 0.000 2.537 37 M HA -0.106 4.374 4.480 0.000 0.000 0.205 37 M C -0.558 175.740 176.300 -0.003 0.000 0.450 37 M CA 0.723 56.025 55.300 0.003 0.000 0.553 37 M CB -1.578 31.025 32.600 0.005 0.000 2.046 37 M HN 0.425 nan 8.290 nan 0.000 0.797 38 G N 0.936 109.734 108.800 -0.002 0.000 2.778 38 G HA2 0.335 4.295 3.960 0.000 0.000 0.287 38 G HA3 0.335 4.295 3.960 0.000 0.000 0.287 38 G C 0.578 175.472 174.900 -0.009 0.000 0.747 38 G CA 0.187 45.284 45.100 -0.004 0.000 1.961 38 G HN 0.504 nan 8.290 nan 0.000 0.539 39 V N 3.023 122.929 119.914 -0.013 0.000 2.667 39 V HA 0.244 4.364 4.120 0.000 0.000 0.252 39 V C 2.088 178.163 176.094 -0.031 0.000 1.065 39 V CA 2.514 64.802 62.300 -0.020 0.000 1.083 39 V CB -0.788 31.024 31.823 -0.018 0.000 0.692 39 V HN 1.253 nan 8.190 nan 0.000 0.468 40 G N -0.303 108.482 108.800 -0.025 0.000 2.536 40 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 40 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 40 G C 0.401 175.279 174.900 -0.037 0.000 1.152 40 G CA 0.821 45.907 45.100 -0.023 0.000 0.970 40 G HN 0.646 nan 8.290 nan 0.000 0.549 41 E N -2.002 118.178 120.200 -0.034 0.000 4.182 41 E HA -0.302 4.048 4.350 0.000 0.000 0.183 41 E C 2.368 178.933 176.600 -0.059 0.000 1.205 41 E CA 3.671 60.049 56.400 -0.035 0.000 2.410 41 E CB -1.938 27.737 29.700 -0.043 0.000 1.780 41 E HN 2.586 nan 8.360 nan 0.000 0.434 42 A N 0.373 123.117 122.820 -0.126 0.000 3.941 42 A HA -0.420 3.900 4.320 0.000 0.000 0.355 42 A C 1.718 179.176 177.584 -0.208 0.000 1.675 42 A CA 3.794 55.679 52.037 -0.254 0.000 0.874 42 A CB -1.997 16.650 19.000 -0.588 0.000 1.486 42 A HN 0.871 nan 8.150 nan 0.000 0.583 43 I N 0.527 120.962 120.570 -0.225 0.000 2.300 43 I HA -0.127 4.043 4.170 0.000 0.000 0.252 43 I C 2.585 178.689 176.117 -0.022 0.000 1.119 43 I CA 2.577 63.838 61.300 -0.065 0.000 1.384 43 I CB -0.656 37.413 38.000 0.115 0.000 1.062 43 I HN 0.857 nan 8.210 nan 0.000 0.426 44 A N -0.560 122.249 122.820 -0.019 0.000 1.834 44 A HA -0.286 4.034 4.320 0.000 0.000 0.216 44 A C 2.128 179.699 177.584 -0.022 0.000 1.203 44 A CA 2.512 54.542 52.037 -0.012 0.000 0.621 44 A CB -0.844 18.147 19.000 -0.015 0.000 0.841 44 A HN 0.563 nan 8.150 nan 0.000 0.446 45 D N -4.245 116.134 120.400 -0.036 0.000 2.401 45 D HA 0.177 4.817 4.640 0.000 0.000 0.269 45 D C 0.875 177.148 176.300 -0.045 0.000 1.117 45 D CA 0.466 54.446 54.000 -0.033 0.000 0.829 45 D CB 0.220 41.004 40.800 -0.025 0.000 1.350 45 D HN 0.355 nan 8.370 nan 0.000 0.529 46 K N -0.437 119.924 120.400 -0.065 0.000 10.031 46 K HA -0.332 3.988 4.320 0.000 0.000 0.514 46 K C 0.650 177.216 176.600 -0.056 0.000 0.374 46 K CA 1.984 58.225 56.287 -0.076 0.000 1.951 46 K CB -1.110 31.346 32.500 -0.074 0.000 0.736 46 K HN -0.008 nan 8.250 nan 0.000 1.121 47 K N 1.971 122.346 120.400 -0.043 0.000 2.668 47 K HA 0.064 4.384 4.320 0.000 0.000 0.204 47 K C 1.397 177.979 176.600 -0.030 0.000 1.016 47 K CA 0.868 57.134 56.287 -0.034 0.000 1.131 47 K CB -0.233 32.250 32.500 -0.028 0.000 0.891 47 K HN 0.554 nan 8.250 nan 0.000 0.499 48 L N -3.725 117.478 121.223 -0.033 0.000 2.693 48 L HA 0.231 4.571 4.340 0.000 0.000 0.235 48 L C 1.139 177.993 176.870 -0.027 0.000 1.127 48 L CA 0.010 54.834 54.840 -0.027 0.000 0.914 48 L CB 0.067 42.111 42.059 -0.026 0.000 1.193 48 L HN 0.045 nan 8.230 nan 0.000 0.502 49 L N 1.342 122.545 121.223 -0.034 0.000 2.253 49 L HA 0.008 4.348 4.340 0.000 0.000 0.205 49 L C 2.160 179.013 176.870 -0.028 0.000 1.078 49 L CA 1.485 56.306 54.840 -0.032 0.000 0.805 49 L CB -0.481 41.553 42.059 -0.042 0.000 0.963 49 L HN 0.473 nan 8.230 nan 0.000 0.459 50 D N -0.551 119.831 120.400 -0.029 0.000 2.203 50 D HA -0.279 4.361 4.640 0.000 0.000 0.199 50 D C 1.373 177.659 176.300 -0.023 0.000 0.997 50 D CA 1.580 55.564 54.000 -0.027 0.000 0.863 50 D CB -0.619 40.165 40.800 -0.026 0.000 0.928 50 D HN 0.505 nan 8.370 nan 0.000 0.458 51 N N 1.276 119.964 118.700 -0.020 0.000 2.080 51 N HA -0.043 4.697 4.740 0.000 0.000 0.189 51 N C 2.095 177.598 175.510 -0.011 0.000 1.036 51 N CA 1.034 54.076 53.050 -0.014 0.000 0.846 51 N CB -0.219 38.262 38.487 -0.010 0.000 1.015 51 N HN 0.170 nan 8.380 nan 0.000 0.423 52 A N 0.856 123.669 122.820 -0.011 0.000 2.139 52 A HA -0.056 4.264 4.320 0.000 0.000 0.221 52 A C 2.106 179.681 177.584 -0.015 0.000 1.159 52 A CA 1.747 53.779 52.037 -0.008 0.000 0.662 52 A CB -0.505 18.488 19.000 -0.012 0.000 0.796 52 A HN 0.419 nan 8.150 nan 0.000 0.463 53 A N -0.669 122.138 122.820 -0.021 0.000 1.919 53 A HA 0.468 4.788 4.320 0.000 0.000 0.211 53 A C 2.466 180.033 177.584 -0.030 0.000 1.310 53 A CA 1.248 53.269 52.037 -0.027 0.000 0.651 53 A CB -1.170 17.813 19.000 -0.028 0.000 0.996 53 A HN 0.992 nan 8.150 nan 0.000 0.479 54 A N 0.687 123.491 122.820 -0.027 0.000 1.917 54 A HA -0.243 4.077 4.320 0.000 0.000 0.219 54 A C 1.621 179.186 177.584 -0.031 0.000 1.182 54 A CA 2.301 54.320 52.037 -0.030 0.000 0.633 54 A CB -0.859 18.125 19.000 -0.028 0.000 0.819 54 A HN 0.470 nan 8.150 nan 0.000 0.448 55 D N -0.449 119.939 120.400 -0.019 0.000 2.178 55 D HA -0.099 4.541 4.640 0.000 0.000 0.201 55 D C 1.790 178.082 176.300 -0.013 0.000 0.980 55 D CA 0.451 54.447 54.000 -0.007 0.000 0.842 55 D CB -0.184 40.627 40.800 0.018 0.000 0.948 55 D HN 0.266 nan 8.370 nan 0.000 0.472 56 L N 0.694 121.903 121.223 -0.023 0.000 1.988 56 L HA -0.010 4.330 4.340 0.000 0.000 0.207 56 L C 2.190 179.017 176.870 -0.072 0.000 1.071 56 L CA 1.447 56.261 54.840 -0.043 0.000 0.744 56 L CB -1.148 40.883 42.059 -0.047 0.000 0.893 56 L HN 0.008 nan 8.230 nan 0.000 0.433 57 A N -0.501 122.281 122.820 -0.063 0.000 2.125 57 A HA -0.098 4.222 4.320 0.000 0.000 0.219 57 A C 2.214 179.756 177.584 -0.071 0.000 1.156 57 A CA 1.352 53.349 52.037 -0.066 0.000 0.671 57 A CB -0.580 18.389 19.000 -0.051 0.000 0.794 57 A HN 0.481 nan 8.150 nan 0.000 0.459 58 A N -0.944 121.833 122.820 -0.072 0.000 2.239 58 A HA 0.257 4.577 4.320 0.000 0.000 0.209 58 A C 1.635 179.141 177.584 -0.130 0.000 1.171 58 A CA 1.243 53.227 52.037 -0.089 0.000 0.768 58 A CB -0.413 18.538 19.000 -0.081 0.000 0.790 58 A HN 0.557 nan 8.150 nan 0.000 0.478 59 I N -1.755 118.741 120.570 -0.123 0.000 4.398 59 I HA 0.055 4.225 4.170 0.000 0.000 0.310 59 I C 0.545 176.577 176.117 -0.142 0.000 1.232 59 I CA 0.518 61.737 61.300 -0.134 0.000 1.312 59 I CB 0.463 38.404 38.000 -0.098 0.000 1.347 59 I HN 0.214 nan 8.210 nan 0.000 0.454 60 S N 1.275 116.876 115.700 -0.166 0.000 2.438 60 S HA 0.488 4.958 4.470 0.000 0.000 0.316 60 S C 0.997 175.546 174.600 -0.086 0.000 1.084 60 S CA -0.149 57.956 58.200 -0.159 0.000 1.107 60 S CB 1.437 64.520 63.200 -0.194 0.000 0.981 60 S HN 0.316 nan 8.310 nan 0.000 0.466 61 G N 2.893 111.662 108.800 -0.052 0.000 2.491 61 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 61 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 61 G C 0.869 175.747 174.900 -0.037 0.000 1.180 61 G CA 0.730 45.810 45.100 -0.033 0.000 0.774 61 G HN 0.911 nan 8.290 nan 0.000 0.562 62 Q N 0.339 120.115 119.800 -0.041 0.000 2.726 62 Q HA 0.051 4.391 4.340 0.000 0.000 0.242 62 Q C -0.073 175.902 176.000 -0.043 0.000 1.130 62 Q CA -0.019 55.761 55.803 -0.039 0.000 1.031 62 Q CB 0.374 29.087 28.738 -0.043 0.000 1.326 62 Q HN 0.304 nan 8.270 nan 0.000 0.572 63 K N 1.229 121.607 120.400 -0.037 0.000 2.316 63 K HA 0.223 4.543 4.320 0.000 0.000 0.289 63 K C -2.257 174.319 176.600 -0.041 0.000 1.070 63 K CA -1.709 54.556 56.287 -0.036 0.000 0.928 63 K CB 0.307 32.790 32.500 -0.028 0.000 1.039 63 K HN 0.272 nan 8.250 nan 0.000 0.480 64 P HA -0.071 nan 4.420 nan 0.000 0.258 64 P C -0.906 176.372 177.300 -0.036 0.000 1.214 64 P CA -0.179 62.894 63.100 -0.045 0.000 0.872 64 P CB 0.218 31.892 31.700 -0.045 0.000 0.890 65 L N 5.429 126.631 121.223 -0.036 0.000 2.410 65 L HA 0.252 4.592 4.340 0.000 0.000 0.273 65 L C -0.079 176.776 176.870 -0.024 0.000 1.152 65 L CA -0.220 54.603 54.840 -0.028 0.000 0.855 65 L CB 0.149 42.192 42.059 -0.027 0.000 1.129 65 L HN 0.242 nan 8.230 nan 0.000 0.463 66 I N 4.504 125.061 120.570 -0.020 0.000 2.392 66 I HA 0.478 4.648 4.170 0.000 0.000 0.295 66 I C 0.307 176.419 176.117 -0.009 0.000 0.985 66 I CA 0.134 61.424 61.300 -0.017 0.000 1.221 66 I CB 1.528 39.516 38.000 -0.020 0.000 1.366 66 I HN 0.834 nan 8.210 nan 0.000 0.467 67 T N 3.465 118.017 114.554 -0.003 0.000 2.874 67 T HA 0.528 4.878 4.350 0.000 0.000 0.281 67 T C 0.531 175.242 174.700 0.018 0.000 0.994 67 T CA -0.431 61.674 62.100 0.008 0.000 1.015 67 T CB 1.694 70.569 68.868 0.012 0.000 1.028 67 T HN 0.633 nan 8.240 nan 0.000 0.523 68 K N 0.595 121.013 120.400 0.030 0.000 3.533 68 K HA 0.838 5.158 4.320 0.000 0.000 0.215 68 K C 0.782 177.431 176.600 0.081 0.000 1.143 68 K CA 0.424 56.741 56.287 0.050 0.000 1.479 68 K CB -0.395 32.131 32.500 0.042 0.000 2.075 68 K HN 0.910 nan 8.250 nan 0.000 0.476 69 A N -1.256 121.607 122.820 0.071 0.000 5.810 69 A HA 0.693 5.013 4.320 0.000 0.000 0.151 69 A C -0.289 177.323 177.584 0.046 0.000 0.903 69 A CA 0.389 52.471 52.037 0.075 0.000 1.207 69 A CB 0.669 19.730 19.000 0.102 0.000 2.339 69 A HN 0.238 nan 8.150 nan 0.000 1.102 70 R N -2.033 118.488 120.500 0.036 0.000 5.383 70 R HA 0.061 4.401 4.340 0.000 0.000 0.041 70 R C 1.490 177.796 176.300 0.009 0.000 0.786 70 R CA 0.496 56.609 56.100 0.021 0.000 1.796 70 R CB -0.794 29.518 30.300 0.019 0.000 1.039 70 R HN 0.563 nan 8.270 nan 0.000 0.437 71 K N 1.422 121.824 120.400 0.004 0.000 2.228 71 K HA -0.179 4.141 4.320 0.000 0.000 0.205 71 K C 0.904 177.489 176.600 -0.025 0.000 1.045 71 K CA 2.442 58.723 56.287 -0.011 0.000 0.931 71 K CB -0.139 32.353 32.500 -0.013 0.000 0.727 71 K HN 0.390 nan 8.250 nan 0.000 0.458 72 S N -1.603 114.081 115.700 -0.028 0.000 1.694 72 S HA -0.213 4.257 4.470 0.000 0.000 0.236 72 S C 0.359 174.903 174.600 -0.093 0.000 0.821 72 S CA 1.422 59.587 58.200 -0.058 0.000 1.530 72 S CB -1.640 61.537 63.200 -0.039 0.000 1.703 72 S HN 0.176 nan 8.310 nan 0.000 0.517 73 V N 3.122 122.988 119.914 -0.080 0.000 3.032 73 V HA 0.536 4.656 4.120 0.000 0.000 0.307 73 V C 0.736 176.746 176.094 -0.141 0.000 1.097 73 V CA 0.780 63.017 62.300 -0.104 0.000 1.191 73 V CB 0.372 32.144 31.823 -0.085 0.000 0.964 73 V HN 1.658 nan 8.190 nan 0.000 0.494 74 A N 2.338 125.029 122.820 -0.216 0.000 2.517 74 A HA 0.596 4.916 4.320 0.000 0.000 0.296 74 A C 0.698 177.937 177.584 -0.575 0.000 0.983 74 A CA -0.098 51.693 52.037 -0.410 0.000 0.634 74 A CB 0.072 18.856 19.000 -0.360 0.000 1.341 74 A HN 1.205 nan 8.150 nan 0.000 0.438 75 G N -0.674 107.548 108.800 -0.962 0.000 2.708 75 G HA2 0.327 4.287 3.960 0.000 0.000 0.210 75 G HA3 0.327 4.287 3.960 0.000 0.000 0.210 75 G C 0.412 174.980 174.900 -0.553 0.000 1.141 75 G CA 1.632 46.314 45.100 -0.697 0.000 0.788 75 G HN 0.594 nan 8.290 nan 0.000 0.531 76 F N -0.975 118.948 119.950 -0.046 0.000 3.084 76 F HA 0.726 5.253 4.527 0.000 0.000 0.232 76 F C 1.282 177.031 175.800 -0.085 0.000 1.511 76 F CA -1.010 56.965 58.000 -0.043 0.000 0.942 76 F CB -0.057 38.925 39.000 -0.030 0.000 1.935 76 F HN -0.243 nan 8.300 nan 0.000 0.403 77 K N -0.019 120.462 120.400 0.135 0.000 3.257 77 K HA 0.478 4.798 4.320 0.000 0.000 0.185 77 K C -0.787 175.579 176.600 -0.391 0.000 1.120 77 K CA 0.203 56.434 56.287 -0.092 0.000 1.419 77 K CB -0.375 32.134 32.500 0.015 0.000 1.952 77 K HN 0.386 nan 8.250 nan 0.000 0.477 78 I N 0.777 120.606 120.570 -1.234 0.000 8.714 78 I HA -0.245 3.925 4.170 0.000 0.000 0.126 78 I C -1.178 174.585 176.117 -0.590 0.000 1.854 78 I CA 1.166 61.597 61.300 -1.449 0.000 2.050 78 I CB -0.542 37.154 38.000 -0.506 0.000 3.870 78 I HN 0.488 nan 8.210 nan 0.000 0.173 79 R N 4.269 124.589 120.500 -0.300 0.000 2.531 79 R HA 0.535 4.875 4.340 0.000 0.000 0.293 79 R C 0.372 176.718 176.300 0.078 0.000 1.124 79 R CA -0.875 55.210 56.100 -0.025 0.000 0.945 79 R CB 1.650 31.981 30.300 0.053 0.000 1.195 79 R HN 0.554 nan 8.270 nan 0.000 0.433 80 Q N 1.440 121.263 119.800 0.038 0.000 2.568 80 Q HA -0.360 3.980 4.340 0.000 0.000 0.445 80 Q C 1.417 177.469 176.000 0.087 0.000 0.761 80 Q CA 2.797 58.630 55.803 0.050 0.000 1.001 80 Q CB -1.529 27.233 28.738 0.040 0.000 1.716 80 Q HN 0.833 nan 8.270 nan 0.000 1.044 81 G N -1.253 107.604 108.800 0.094 0.000 2.771 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.214 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.214 81 G C -0.051 174.948 174.900 0.165 0.000 1.331 81 G CA 0.850 46.008 45.100 0.095 0.000 0.812 81 G HN 0.909 nan 8.290 nan 0.000 0.628 82 Y N 1.593 121.901 120.300 0.012 0.000 2.929 82 Y HA -0.144 4.406 4.550 0.000 0.000 0.184 82 Y C -1.802 174.104 175.900 0.011 0.000 1.541 82 Y CA -0.366 57.743 58.100 0.015 0.000 0.948 82 Y CB -1.096 37.380 38.460 0.026 0.000 1.494 82 Y HN 0.177 nan 8.280 nan 0.000 0.342 83 P HA 0.049 nan 4.420 nan 0.000 0.269 83 P C 0.488 177.776 177.300 -0.019 0.000 1.211 83 P CA 0.740 63.819 63.100 -0.036 0.000 0.781 83 P CB 0.861 32.511 31.700 -0.083 0.000 0.877 84 I N -0.373 120.203 120.570 0.011 0.000 3.231 84 I HA 0.448 4.618 4.170 0.000 0.000 0.271 84 I C 0.490 176.607 176.117 -0.001 0.000 1.035 84 I CA 0.636 61.950 61.300 0.025 0.000 1.757 84 I CB 0.134 38.178 38.000 0.074 0.000 1.803 84 I HN 0.429 nan 8.210 nan 0.000 0.392 85 G N -0.316 108.487 108.800 0.004 0.000 3.042 85 G HA2 0.533 4.493 3.960 0.000 0.000 0.278 85 G HA3 0.533 4.493 3.960 0.000 0.000 0.278 85 G C -1.420 173.474 174.900 -0.010 0.000 1.371 85 G CA -0.014 45.083 45.100 -0.005 0.000 1.009 85 G HN 0.647 nan 8.290 nan 0.000 0.523 86 C N 0.395 119.686 119.300 -0.014 0.000 2.814 86 C HA 0.563 5.023 4.460 0.000 0.000 0.269 86 C C 1.132 176.107 174.990 -0.025 0.000 1.090 86 C CA -1.359 57.647 59.018 -0.021 0.000 1.492 86 C CB -0.176 27.548 27.740 -0.026 0.000 1.825 86 C HN 1.009 nan 8.230 nan 0.000 0.442 87 K N 2.097 122.483 120.400 -0.022 0.000 1.972 87 K HA -0.040 4.280 4.320 0.000 0.000 0.227 87 K C 0.525 177.099 176.600 -0.045 0.000 1.046 87 K CA 1.737 58.007 56.287 -0.027 0.000 1.013 87 K CB -0.919 31.567 32.500 -0.022 0.000 0.741 87 K HN 1.209 nan 8.250 nan 0.000 0.446 88 V N 1.456 121.342 119.914 -0.048 0.000 5.534 88 V HA -0.213 3.907 4.120 0.000 0.000 0.325 88 V C 0.248 176.293 176.094 -0.081 0.000 0.622 88 V CA 0.562 62.823 62.300 -0.064 0.000 1.198 88 V CB -3.023 28.754 31.823 -0.076 0.000 1.407 88 V HN 0.824 nan 8.190 nan 0.000 0.477 89 T N 2.057 116.570 114.554 -0.069 0.000 2.667 89 T HA 0.640 4.990 4.350 0.000 0.000 0.305 89 T C -0.049 174.597 174.700 -0.090 0.000 1.022 89 T CA -0.659 61.396 62.100 -0.075 0.000 0.995 89 T CB 1.348 70.178 68.868 -0.064 0.000 1.026 89 T HN 0.414 nan 8.240 nan 0.000 0.527 90 L N 1.206 122.375 121.223 -0.090 0.000 2.342 90 L HA 0.573 4.913 4.340 0.000 0.000 0.271 90 L C 0.165 176.976 176.870 -0.099 0.000 1.008 90 L CA -0.800 53.989 54.840 -0.086 0.000 0.818 90 L CB 1.922 43.950 42.059 -0.053 0.000 1.296 90 L HN 0.811 nan 8.230 nan 0.000 0.427 91 R N 1.018 121.468 120.500 -0.084 0.000 2.778 91 R HA 0.479 4.819 4.340 0.000 0.000 0.277 91 R C 0.943 177.180 176.300 -0.106 0.000 0.977 91 R CA -0.226 55.816 56.100 -0.097 0.000 0.950 91 R CB 0.184 30.448 30.300 -0.061 0.000 1.165 91 R HN 0.733 nan 8.270 nan 0.000 0.474 92 G N 1.816 110.524 108.800 -0.153 0.000 3.135 92 G HA2 -0.439 3.521 3.960 0.000 0.000 0.315 92 G HA3 -0.439 3.521 3.960 0.000 0.000 0.315 92 G C 1.120 176.016 174.900 -0.007 0.000 1.187 92 G CA 1.507 46.516 45.100 -0.151 0.000 1.089 92 G HN 0.666 nan 8.290 nan 0.000 0.972 93 E N 0.134 120.366 120.200 0.052 0.000 2.002 93 E HA -0.142 4.208 4.350 0.000 0.000 0.205 93 E C 2.716 179.390 176.600 0.123 0.000 1.020 93 E CA 1.399 57.866 56.400 0.112 0.000 0.856 93 E CB -0.480 29.267 29.700 0.079 0.000 0.788 93 E HN 0.248 nan 8.360 nan 0.000 0.477 94 R N 0.411 120.959 120.500 0.080 0.000 2.139 94 R HA -0.107 4.233 4.340 0.000 0.000 0.243 94 R C 2.377 178.766 176.300 0.149 0.000 1.145 94 R CA 1.422 57.587 56.100 0.108 0.000 0.976 94 R CB -0.683 29.645 30.300 0.047 0.000 0.866 94 R HN 0.347 nan 8.270 nan 0.000 0.449 95 M N -1.532 118.092 119.600 0.039 0.000 2.115 95 M HA -0.267 4.213 4.480 0.000 0.000 0.258 95 M C 1.136 177.450 176.300 0.025 0.000 1.071 95 M CA 1.838 57.094 55.300 -0.073 0.000 1.100 95 M CB -0.269 32.124 32.600 -0.345 0.000 1.292 95 M HN 0.240 nan 8.290 nan 0.000 0.415 96 W N 0.227 121.573 121.300 0.077 0.000 2.905 96 W HA 0.002 4.662 4.660 0.000 0.000 0.251 96 W C 2.281 178.871 176.519 0.117 0.000 1.305 96 W CA 0.546 57.972 57.345 0.134 0.000 1.465 96 W CB -0.514 28.997 29.460 0.084 0.000 1.122 96 W HN 0.448 nan 8.180 nan 0.000 0.659 97 E N 0.298 120.682 120.200 0.308 0.000 2.030 97 E HA -0.151 4.199 4.350 0.000 0.000 0.189 97 E C 2.020 178.743 176.600 0.205 0.000 0.974 97 E CA 0.820 57.345 56.400 0.208 0.000 0.807 97 E CB -0.793 29.010 29.700 0.171 0.000 0.771 97 E HN 0.135 nan 8.360 nan 0.000 0.451 98 F N 1.396 121.414 119.950 0.113 0.000 2.134 98 F HA -0.184 4.343 4.527 0.000 0.000 0.299 98 F C 2.106 178.006 175.800 0.167 0.000 1.097 98 F CA 1.136 59.202 58.000 0.110 0.000 1.264 98 F CB -0.766 38.288 39.000 0.089 0.000 1.001 98 F HN 0.050 nan 8.300 nan 0.000 0.479 99 F N 1.697 121.523 119.950 -0.207 0.000 2.236 99 F HA -0.181 4.346 4.527 0.000 0.000 0.302 99 F C 2.082 177.706 175.800 -0.294 0.000 1.073 99 F CA 1.855 59.665 58.000 -0.317 0.000 1.336 99 F CB -0.849 38.086 39.000 -0.108 0.000 1.040 99 F HN 0.067 nan 8.300 nan 0.000 0.507 100 E N 0.361 120.451 120.200 -0.183 0.000 2.006 100 E HA -0.142 4.208 4.350 0.000 0.000 0.192 100 E C 2.391 178.831 176.600 -0.267 0.000 0.993 100 E CA 1.504 57.748 56.400 -0.259 0.000 0.808 100 E CB -0.357 29.281 29.700 -0.104 0.000 0.764 100 E HN 0.301 nan 8.360 nan 0.000 0.449 101 R N -0.267 120.130 120.500 -0.171 0.000 2.211 101 R HA -0.092 4.248 4.340 0.000 0.000 0.240 101 R C 0.555 176.724 176.300 -0.218 0.000 1.144 101 R CA 0.185 56.221 56.100 -0.106 0.000 0.992 101 R CB -0.288 30.047 30.300 0.058 0.000 0.869 101 R HN 0.141 nan 8.270 nan 0.000 0.462 102 L N 1.244 122.202 121.223 -0.441 0.000 2.371 102 L HA 0.019 4.359 4.340 0.000 0.000 0.272 102 L C 1.275 177.879 176.870 -0.443 0.000 1.124 102 L CA 0.685 55.233 54.840 -0.486 0.000 0.816 102 L CB 0.677 42.400 42.059 -0.561 0.000 1.129 102 L HN 0.292 nan 8.230 nan 0.000 0.448 103 I N 1.221 121.537 120.570 -0.424 0.000 4.172 103 I HA -0.498 3.672 4.170 0.000 0.000 0.099 103 I C 1.597 177.498 176.117 -0.359 0.000 0.511 103 I CA 1.716 62.749 61.300 -0.444 0.000 1.179 103 I CB -0.965 36.761 38.000 -0.457 0.000 1.046 103 I HN 0.704 nan 8.210 nan 0.000 0.184 104 T N 0.473 114.831 114.554 -0.328 0.000 2.857 104 T HA 0.113 4.463 4.350 0.000 0.000 0.266 104 T C 1.534 176.120 174.700 -0.190 0.000 1.048 104 T CA 1.997 63.953 62.100 -0.241 0.000 1.139 104 T CB 0.054 68.789 68.868 -0.222 0.000 0.874 104 T HN 0.532 nan 8.240 nan 0.000 0.455 105 I N -0.980 119.479 120.570 -0.184 0.000 4.922 105 I HA 0.304 4.474 4.170 0.000 0.000 0.331 105 I C 2.296 178.314 176.117 -0.164 0.000 1.260 105 I CA 0.095 61.320 61.300 -0.125 0.000 1.366 105 I CB -0.175 37.811 38.000 -0.024 0.000 1.386 105 I HN 0.048 nan 8.210 nan 0.000 0.483 106 A N 1.749 124.431 122.820 -0.230 0.000 1.844 106 A HA -0.166 4.154 4.320 0.000 0.000 0.214 106 A C 2.271 179.603 177.584 -0.419 0.000 1.217 106 A CA 2.410 54.225 52.037 -0.370 0.000 0.644 106 A CB -1.092 17.681 19.000 -0.379 0.000 0.850 106 A HN 0.092 nan 8.150 nan 0.000 0.456 107 V N 0.927 120.547 119.914 -0.490 0.000 2.324 107 V HA -0.189 3.931 4.120 0.000 0.000 0.250 107 V C -0.183 175.576 176.094 -0.557 0.000 1.060 107 V CA 2.608 64.508 62.300 -0.666 0.000 1.042 107 V CB -1.710 29.532 31.823 -0.967 0.000 0.650 107 V HN 0.411 nan 8.190 nan 0.000 0.450 108 P HA -0.142 nan 4.420 nan 0.000 0.217 108 P C 1.143 178.328 177.300 -0.191 0.000 1.148 108 P CA 1.055 63.999 63.100 -0.260 0.000 0.828 108 P CB -0.109 31.469 31.700 -0.202 0.000 0.783 109 R N 0.629 121.004 120.500 -0.207 0.000 3.385 109 R HA 0.090 4.430 4.340 0.000 0.000 0.236 109 R C 0.778 176.990 176.300 -0.147 0.000 1.663 109 R CA -0.449 55.556 56.100 -0.158 0.000 1.444 109 R CB -1.941 28.261 30.300 -0.163 0.000 1.218 109 R HN 0.402 nan 8.270 nan 0.000 0.575 110 I N -1.189 119.306 120.570 -0.125 0.000 3.185 110 I HA -0.201 3.969 4.170 0.000 0.000 0.300 110 I C 0.345 176.454 176.117 -0.014 0.000 1.245 110 I CA 0.441 61.717 61.300 -0.040 0.000 1.413 110 I CB 0.624 38.663 38.000 0.066 0.000 1.324 110 I HN -0.027 nan 8.210 nan 0.000 0.588 111 R N 1.175 121.689 120.500 0.023 0.000 2.437 111 R HA 0.254 4.594 4.340 0.000 0.000 0.257 111 R C -0.196 176.121 176.300 0.029 0.000 0.927 111 R CA 0.469 56.577 56.100 0.014 0.000 1.078 111 R CB 0.086 30.392 30.300 0.010 0.000 1.161 111 R HN 0.908 nan 8.270 nan 0.000 0.529 112 D N -1.922 118.512 120.400 0.057 0.000 4.435 112 D HA -0.132 4.508 4.640 0.000 0.000 0.099 112 D C -0.873 175.466 176.300 0.065 0.000 0.397 112 D CA -0.294 53.733 54.000 0.045 0.000 0.575 112 D CB -1.065 39.745 40.800 0.017 0.000 1.641 112 D HN 0.048 nan 8.370 nan 0.000 0.017 113 F N 1.919 121.841 119.950 -0.046 0.000 2.594 113 F HA 0.184 4.711 4.527 0.000 0.000 0.384 113 F C 0.970 176.747 175.800 -0.038 0.000 1.060 113 F CA 0.981 58.951 58.000 -0.050 0.000 1.278 113 F CB 0.589 39.544 39.000 -0.076 0.000 0.977 113 F HN 0.015 nan 8.300 nan 0.000 0.576 114 R N 3.360 123.346 120.500 -0.857 0.000 2.522 114 R HA 0.413 4.753 4.340 0.000 0.000 0.373 114 R C -0.874 174.978 176.300 -0.746 0.000 1.062 114 R CA 0.247 55.998 56.100 -0.582 0.000 1.167 114 R CB 0.497 30.640 30.300 -0.262 0.000 1.378 114 R HN 1.133 nan 8.270 nan 0.000 0.662 115 G N 0.825 108.709 108.800 -1.527 0.000 2.931 115 G HA2 0.046 4.006 3.960 0.000 0.000 0.675 115 G HA3 0.046 4.006 3.960 0.000 0.000 0.675 115 G C -1.652 172.913 174.900 -0.557 0.000 1.339 115 G CA -0.595 44.072 45.100 -0.722 0.000 0.866 115 G HN 0.156 nan 8.290 nan 0.000 0.616 116 L N 1.064 122.351 121.223 0.107 0.000 2.855 116 L HA 0.912 5.252 4.340 0.000 0.000 0.204 116 L C 1.214 178.227 176.870 0.240 0.000 1.206 116 L CA -0.183 54.849 54.840 0.319 0.000 0.942 116 L CB 1.305 43.569 42.059 0.340 0.000 1.832 116 L HN 0.870 nan 8.230 nan 0.000 0.522 117 S N -1.356 114.523 115.700 0.298 0.000 2.617 117 S HA 0.653 5.123 4.470 0.000 0.000 0.283 117 S C 0.391 175.221 174.600 0.383 0.000 1.189 117 S CA -0.040 58.314 58.200 0.257 0.000 1.036 117 S CB 1.274 64.591 63.200 0.194 0.000 1.014 117 S HN 0.711 nan 8.310 nan 0.000 0.522 118 A N 3.140 126.081 122.820 0.202 0.000 2.390 118 A HA 0.396 4.716 4.320 0.000 0.000 0.232 118 A C 0.603 178.036 177.584 -0.252 0.000 1.233 118 A CA -0.085 52.024 52.037 0.121 0.000 0.907 118 A CB 0.084 19.108 19.000 0.040 0.000 0.967 118 A HN 0.757 nan 8.150 nan 0.000 0.512 119 K N 0.089 120.306 120.400 -0.305 0.000 3.012 119 K HA 0.103 4.423 4.320 0.000 0.000 0.207 119 K C 0.696 177.074 176.600 -0.370 0.000 1.130 119 K CA 0.583 56.503 56.287 -0.612 0.000 1.021 119 K CB 0.694 33.154 32.500 -0.068 0.000 0.736 119 K HN 0.294 nan 8.250 nan 0.000 0.448 120 S N 0.161 115.653 115.700 -0.347 0.000 2.603 120 S HA 0.051 4.521 4.470 0.000 0.000 0.220 120 S C 1.007 175.564 174.600 -0.070 0.000 0.967 120 S CA -0.516 57.660 58.200 -0.040 0.000 0.920 120 S CB -0.634 62.692 63.200 0.210 0.000 0.773 120 S HN 0.410 nan 8.310 nan 0.000 0.529 121 F N 2.047 121.713 119.950 -0.473 0.000 2.407 121 F HA 0.546 5.073 4.527 0.000 0.000 0.181 121 F C 1.005 176.677 175.800 -0.214 0.000 0.769 121 F CA -0.555 57.156 58.000 -0.482 0.000 1.031 121 F CB -0.181 38.290 39.000 -0.882 0.000 2.270 121 F HN 0.266 nan 8.300 nan 0.000 0.702 122 D N -1.152 119.226 120.400 -0.035 0.000 4.846 122 D HA 0.182 4.822 4.640 0.000 0.000 0.335 122 D C 0.950 177.001 176.300 -0.416 0.000 1.773 122 D CA 0.243 54.149 54.000 -0.155 0.000 0.986 122 D CB 0.528 41.290 40.800 -0.064 0.000 1.526 122 D HN 0.516 nan 8.370 nan 0.000 0.688 123 G N -0.357 108.294 108.800 -0.249 0.000 2.570 123 G HA2 -0.065 3.895 3.960 0.000 0.000 0.209 123 G HA3 -0.065 3.895 3.960 0.000 0.000 0.209 123 G C 1.568 176.336 174.900 -0.220 0.000 1.168 123 G CA 0.351 45.306 45.100 -0.241 0.000 0.831 123 G HN 0.299 nan 8.290 nan 0.000 0.564 124 R N 0.578 120.990 120.500 -0.147 0.000 2.328 124 R HA 0.201 4.541 4.340 0.000 0.000 0.207 124 R C 1.052 177.286 176.300 -0.109 0.000 1.056 124 R CA 0.562 56.599 56.100 -0.106 0.000 1.016 124 R CB -0.570 29.691 30.300 -0.067 0.000 0.872 124 R HN 0.515 nan 8.270 nan 0.000 0.471 125 G N 0.786 109.482 108.800 -0.173 0.000 2.799 125 G HA2 -0.241 3.719 3.960 0.000 0.000 0.271 125 G HA3 -0.241 3.719 3.960 0.000 0.000 0.271 125 G C -1.149 173.776 174.900 0.041 0.000 1.067 125 G CA -0.020 45.014 45.100 -0.110 0.000 1.251 125 G HN 0.443 nan 8.290 nan 0.000 0.560 126 N N 0.152 118.893 118.700 0.069 0.000 2.722 126 N HA 0.324 5.064 4.740 0.000 0.000 0.242 126 N C -0.222 175.399 175.510 0.186 0.000 1.398 126 N CA -0.755 52.372 53.050 0.128 0.000 0.755 126 N CB 0.509 39.026 38.487 0.050 0.000 1.268 126 N HN 0.435 nan 8.380 nan 0.000 0.522 127 Y N 1.377 121.781 120.300 0.174 0.000 2.993 127 Y HA 0.049 4.599 4.550 0.000 0.000 0.340 127 Y C 0.945 176.912 175.900 0.113 0.000 1.273 127 Y CA 0.506 58.698 58.100 0.153 0.000 1.545 127 Y CB 0.345 38.833 38.460 0.048 0.000 1.275 127 Y HN 0.411 nan 8.280 nan 0.000 0.617 128 S N 2.386 118.232 115.700 0.244 0.000 2.586 128 S HA 0.735 5.205 4.470 0.000 0.000 0.296 128 S C -1.370 173.320 174.600 0.149 0.000 1.120 128 S CA -1.196 57.108 58.200 0.172 0.000 0.927 128 S CB 0.990 64.259 63.200 0.115 0.000 1.114 128 S HN 0.555 nan 8.310 nan 0.000 0.453 129 M N 0.931 120.613 119.600 0.138 0.000 2.732 129 M HA 0.880 5.360 4.480 0.000 0.000 0.272 129 M C -0.283 176.067 176.300 0.083 0.000 1.203 129 M CA -0.606 54.760 55.300 0.109 0.000 0.841 129 M CB 0.248 32.926 32.600 0.130 0.000 1.685 129 M HN 0.898 nan 8.290 nan 0.000 0.492 130 G N -0.110 108.728 108.800 0.062 0.000 2.434 130 G HA2 0.614 4.574 3.960 0.000 0.000 0.330 130 G HA3 0.614 4.574 3.960 0.000 0.000 0.330 130 G C 0.282 175.199 174.900 0.028 0.000 1.155 130 G CA -0.558 44.567 45.100 0.042 0.000 0.917 130 G HN 1.476 nan 8.290 nan 0.000 0.493 131 V N -0.943 118.973 119.914 0.005 0.000 3.620 131 V HA 0.200 4.320 4.120 0.000 0.000 0.286 131 V C 1.669 177.760 176.094 -0.005 0.000 1.288 131 V CA 0.081 62.370 62.300 -0.018 0.000 1.178 131 V CB -0.773 31.004 31.823 -0.077 0.000 0.986 131 V HN 0.808 nan 8.190 nan 0.000 0.431 132 R N -0.502 120.004 120.500 0.009 0.000 4.021 132 R HA -0.211 4.129 4.340 0.000 0.000 0.448 132 R C 0.417 176.722 176.300 0.007 0.000 0.916 132 R CA 1.942 58.050 56.100 0.012 0.000 1.618 132 R CB -1.360 28.949 30.300 0.016 0.000 2.271 132 R HN 0.802 nan 8.270 nan 0.000 0.507 133 E N 0.673 120.873 120.200 -0.000 0.000 2.879 133 E HA -0.009 4.341 4.350 0.000 0.000 0.345 133 E C -1.090 175.504 176.600 -0.009 0.000 0.955 133 E CA -0.153 56.249 56.400 0.004 0.000 0.801 133 E CB 0.794 30.499 29.700 0.007 0.000 1.324 133 E HN 0.184 nan 8.360 nan 0.000 0.417 134 Q N 5.713 125.520 119.800 0.012 0.000 2.478 134 Q HA -0.062 4.278 4.340 0.000 0.000 0.323 134 Q C 1.236 177.238 176.000 0.002 0.000 1.087 134 Q CA 0.420 56.235 55.803 0.021 0.000 1.056 134 Q CB 0.101 28.910 28.738 0.119 0.000 1.018 134 Q HN 0.690 nan 8.270 nan 0.000 0.387 135 I N 2.641 123.126 120.570 -0.141 0.000 3.185 135 I HA -0.277 3.893 4.170 0.000 0.000 0.286 135 I C 0.646 176.792 176.117 0.049 0.000 1.323 135 I CA 0.116 61.335 61.300 -0.134 0.000 1.392 135 I CB -0.615 37.176 38.000 -0.348 0.000 1.063 135 I HN 0.675 nan 8.210 nan 0.000 0.525 136 I N -0.680 120.012 120.570 0.204 0.000 4.586 136 I HA -0.345 3.825 4.170 0.000 0.000 0.195 136 I C 1.123 177.484 176.117 0.408 0.000 1.533 136 I CA 0.854 62.324 61.300 0.282 0.000 1.320 136 I CB -3.099 35.005 38.000 0.172 0.000 2.386 136 I HN 0.647 nan 8.210 nan 0.000 0.279 137 F N 2.447 122.395 119.950 -0.004 0.000 2.682 137 F HA 0.168 4.695 4.527 0.000 0.000 0.328 137 F C -1.211 174.665 175.800 0.127 0.000 1.207 137 F CA -1.356 56.611 58.000 -0.055 0.000 1.379 137 F CB -1.159 37.813 39.000 -0.047 0.000 1.100 137 F HN -0.146 nan 8.300 nan 0.000 0.621 138 P HA -0.218 nan 4.420 nan 0.000 0.032 138 P C -0.585 176.616 177.300 -0.165 0.000 0.557 138 P CA 1.142 64.267 63.100 0.041 0.000 1.022 138 P CB -0.283 31.346 31.700 -0.119 0.000 1.821 139 E N 0.702 120.921 120.200 0.032 0.000 2.754 139 E HA 0.305 4.655 4.350 0.000 0.000 0.224 139 E C 0.368 176.932 176.600 -0.060 0.000 0.851 139 E CA -1.051 55.326 56.400 -0.039 0.000 1.047 139 E CB 0.773 30.515 29.700 0.070 0.000 1.584 139 E HN -0.010 nan 8.360 nan 0.000 0.429 140 I N 2.659 123.197 120.570 -0.052 0.000 2.553 140 I HA -0.018 4.152 4.170 0.000 0.000 0.295 140 I C -0.593 175.448 176.117 -0.125 0.000 1.128 140 I CA 0.427 61.678 61.300 -0.081 0.000 2.128 140 I CB -0.895 37.075 38.000 -0.051 0.000 1.543 140 I HN 0.371 nan 8.210 nan 0.000 0.970 141 D N 2.819 123.067 120.400 -0.253 0.000 4.844 141 D HA -0.217 4.423 4.640 0.000 0.000 0.239 141 D C 0.764 176.883 176.300 -0.302 0.000 1.115 141 D CA 0.608 54.345 54.000 -0.437 0.000 1.241 141 D CB -0.070 40.570 40.800 -0.266 0.000 0.748 141 D HN 0.534 nan 8.370 nan 0.000 0.368 142 Y N 0.879 121.183 120.300 0.007 0.000 2.425 142 Y HA -0.218 4.332 4.550 0.000 0.000 0.285 142 Y C 2.063 177.974 175.900 0.018 0.000 1.170 142 Y CA 1.353 59.467 58.100 0.024 0.000 1.304 142 Y CB -0.183 38.297 38.460 0.033 0.000 0.972 142 Y HN 0.319 nan 8.280 nan 0.000 0.558 143 D N -0.411 120.005 120.400 0.027 0.000 2.433 143 D HA 0.060 4.700 4.640 0.000 0.000 0.211 143 D C 0.663 176.956 176.300 -0.011 0.000 1.114 143 D CA 0.053 54.069 54.000 0.028 0.000 0.837 143 D CB 0.033 40.849 40.800 0.027 0.000 0.984 143 D HN 0.379 nan 8.370 nan 0.000 0.505 144 K N 1.240 121.615 120.400 -0.042 0.000 2.506 144 K HA 0.172 4.492 4.320 0.000 0.000 0.204 144 K C 0.895 177.478 176.600 -0.028 0.000 1.045 144 K CA -0.138 56.124 56.287 -0.041 0.000 1.074 144 K CB 1.997 34.456 32.500 -0.068 0.000 0.842 144 K HN 0.041 nan 8.250 nan 0.000 0.514 145 V N -2.179 117.731 119.914 -0.006 0.000 3.894 145 V HA 0.379 4.499 4.120 0.000 0.000 0.268 145 V C 0.220 176.321 176.094 0.010 0.000 0.956 145 V CA -0.354 61.951 62.300 0.008 0.000 0.843 145 V CB 0.658 32.506 31.823 0.041 0.000 1.198 145 V HN -0.060 nan 8.190 nan 0.000 0.393 146 D N -1.166 119.245 120.400 0.017 0.000 2.531 146 D HA 0.276 4.916 4.640 0.000 0.000 0.244 146 D C -0.428 175.883 176.300 0.019 0.000 1.090 146 D CA -0.707 53.301 54.000 0.013 0.000 0.989 146 D CB 1.912 42.716 40.800 0.005 0.000 1.433 146 D HN 0.815 nan 8.370 nan 0.000 0.492 147 R N 1.356 121.864 120.500 0.014 0.000 2.652 147 R HA -0.115 4.225 4.340 0.000 0.000 0.266 147 R C 1.046 177.358 176.300 0.020 0.000 0.866 147 R CA 0.727 56.836 56.100 0.015 0.000 1.107 147 R CB -0.875 29.430 30.300 0.008 0.000 0.884 147 R HN 0.394 nan 8.270 nan 0.000 0.421 148 V N 2.018 121.946 119.914 0.024 0.000 1.289 148 V HA -0.432 3.688 4.120 0.000 0.000 0.113 148 V C 1.288 177.403 176.094 0.035 0.000 0.793 148 V CA 2.092 64.409 62.300 0.028 0.000 2.768 148 V CB -0.866 30.969 31.823 0.020 0.000 0.473 148 V HN 1.089 nan 8.190 nan 0.000 0.255 149 R N 0.391 120.909 120.500 0.029 0.000 4.554 149 R HA 0.308 4.648 4.340 0.000 0.000 0.032 149 R C 0.803 177.118 176.300 0.026 0.000 0.812 149 R CA 1.766 57.886 56.100 0.033 0.000 2.528 149 R CB -1.342 28.991 30.300 0.056 0.000 0.891 149 R HN 2.925 nan 8.270 nan 0.000 0.493 150 G N 1.679 110.496 108.800 0.029 0.000 2.778 150 G HA2 0.118 4.078 3.960 0.000 0.000 0.686 150 G HA3 0.118 4.078 3.960 0.000 0.000 0.686 150 G C -0.716 174.197 174.900 0.022 0.000 1.309 150 G CA 0.057 45.168 45.100 0.019 0.000 0.904 150 G HN 1.064 nan 8.290 nan 0.000 0.593 151 L N -1.917 119.319 121.223 0.021 0.000 2.775 151 L HA 0.937 5.277 4.340 0.000 0.000 0.263 151 L C -1.270 175.616 176.870 0.026 0.000 1.017 151 L CA -1.313 53.541 54.840 0.023 0.000 0.891 151 L CB 1.733 43.811 42.059 0.032 0.000 1.482 151 L HN 0.409 nan 8.230 nan 0.000 0.410 152 D N 1.571 121.986 120.400 0.025 0.000 2.308 152 D HA 0.747 5.387 4.640 0.000 0.000 0.242 152 D C -0.728 175.596 176.300 0.040 0.000 1.059 152 D CA 0.290 54.311 54.000 0.034 0.000 0.830 152 D CB 2.299 43.117 40.800 0.029 0.000 1.161 152 D HN 0.612 nan 8.370 nan 0.000 0.494 153 I N 1.044 121.652 120.570 0.063 0.000 2.608 153 I HA 0.335 4.505 4.170 0.000 0.000 0.295 153 I C -0.199 175.970 176.117 0.088 0.000 1.049 153 I CA -0.471 60.878 61.300 0.081 0.000 1.063 153 I CB 2.396 40.483 38.000 0.144 0.000 1.248 153 I HN 0.087 nan 8.210 nan 0.000 0.424 154 T N 5.241 119.837 114.554 0.070 0.000 2.893 154 T HA 0.403 4.753 4.350 0.000 0.000 0.291 154 T C 0.668 175.396 174.700 0.047 0.000 1.028 154 T CA -0.323 61.817 62.100 0.067 0.000 0.995 154 T CB 2.333 71.225 68.868 0.041 0.000 1.051 154 T HN 0.248 nan 8.240 nan 0.000 0.470 155 I N 1.802 122.406 120.570 0.056 0.000 2.188 155 I HA -0.007 4.163 4.170 0.000 0.000 0.237 155 I C 1.395 177.484 176.117 -0.047 0.000 1.073 155 I CA 1.421 62.718 61.300 -0.005 0.000 1.359 155 I CB -0.539 37.487 38.000 0.043 0.000 1.083 155 I HN 0.973 nan 8.210 nan 0.000 0.412 156 T N 0.329 114.877 114.554 -0.011 0.000 4.141 156 T HA -0.185 4.165 4.350 0.000 0.000 0.352 156 T C 0.422 175.084 174.700 -0.063 0.000 0.756 156 T CA 0.773 62.853 62.100 -0.033 0.000 1.958 156 T CB -2.466 66.372 68.868 -0.050 0.000 1.848 156 T HN 0.528 nan 8.240 nan 0.000 0.872 157 T N 0.701 115.229 114.554 -0.043 0.000 2.788 157 T HA 0.431 4.781 4.350 0.000 0.000 0.287 157 T C 1.911 176.580 174.700 -0.051 0.000 1.007 157 T CA 0.403 62.465 62.100 -0.063 0.000 1.005 157 T CB 0.970 69.824 68.868 -0.023 0.000 1.012 157 T HN 0.656 nan 8.240 nan 0.000 0.530 158 T N 0.464 114.981 114.554 -0.062 0.000 3.113 158 T HA 0.268 4.618 4.350 0.000 0.000 0.263 158 T C 0.897 175.567 174.700 -0.050 0.000 1.143 158 T CA 0.297 62.364 62.100 -0.056 0.000 1.090 158 T CB -0.579 68.254 68.868 -0.058 0.000 0.922 158 T HN 0.818 nan 8.240 nan 0.000 0.521 159 A N 2.267 125.068 122.820 -0.033 0.000 2.566 159 A HA 0.260 4.580 4.320 0.000 0.000 0.245 159 A C 1.228 178.790 177.584 -0.037 0.000 1.056 159 A CA 0.011 52.031 52.037 -0.029 0.000 0.757 159 A CB 0.019 19.033 19.000 0.023 0.000 0.979 159 A HN 0.768 nan 8.150 nan 0.000 0.508 160 K N 1.177 121.547 120.400 -0.049 0.000 2.358 160 K HA 0.326 4.646 4.320 0.000 0.000 0.197 160 K C 0.138 176.709 176.600 -0.048 0.000 1.025 160 K CA 0.464 56.723 56.287 -0.045 0.000 1.104 160 K CB 0.389 32.865 32.500 -0.039 0.000 0.855 160 K HN 0.378 nan 8.250 nan 0.000 0.531 161 S N 1.767 117.436 115.700 -0.052 0.000 2.626 161 S HA 0.039 4.509 4.470 0.000 0.000 0.275 161 S C 0.078 174.639 174.600 -0.065 0.000 1.175 161 S CA -0.716 57.447 58.200 -0.062 0.000 0.982 161 S CB 1.143 64.328 63.200 -0.026 0.000 1.093 161 S HN 0.405 nan 8.310 nan 0.000 0.472 162 D N 3.687 123.981 120.400 -0.178 0.000 2.191 162 D HA -0.298 4.342 4.640 0.000 0.000 0.190 162 D C 1.314 177.654 176.300 0.067 0.000 1.007 162 D CA 1.938 55.773 54.000 -0.276 0.000 0.865 162 D CB -0.447 39.811 40.800 -0.903 0.000 0.929 162 D HN 0.839 nan 8.370 nan 0.000 0.447 163 E N 1.388 121.628 120.200 0.066 0.000 2.033 163 E HA -0.273 4.077 4.350 0.000 0.000 0.199 163 E C 2.044 178.797 176.600 0.256 0.000 1.011 163 E CA 1.641 58.158 56.400 0.196 0.000 0.815 163 E CB -0.092 29.719 29.700 0.185 0.000 0.755 163 E HN 0.468 nan 8.360 nan 0.000 0.451 164 E N -0.601 119.648 120.200 0.080 0.000 2.265 164 E HA -0.122 4.228 4.350 0.000 0.000 0.196 164 E C 1.900 178.498 176.600 -0.003 0.000 0.996 164 E CA 0.648 56.901 56.400 -0.245 0.000 0.832 164 E CB -0.155 29.325 29.700 -0.368 0.000 0.756 164 E HN 0.456 nan 8.360 nan 0.000 0.491 165 G N 0.771 109.660 108.800 0.148 0.000 2.650 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 165 G C 1.506 176.687 174.900 0.469 0.000 1.136 165 G CA -0.085 45.193 45.100 0.298 0.000 0.789 165 G HN 0.062 nan 8.290 nan 0.000 0.536 166 R N 0.310 121.049 120.500 0.400 0.000 2.075 166 R HA 0.208 4.548 4.340 0.000 0.000 0.226 166 R C 2.988 179.363 176.300 0.124 0.000 1.114 166 R CA 1.052 57.314 56.100 0.269 0.000 0.972 166 R CB -0.246 30.182 30.300 0.213 0.000 0.869 166 R HN 0.259 nan 8.270 nan 0.000 0.437 167 A N 1.358 124.320 122.820 0.237 0.000 1.908 167 A HA -0.086 4.234 4.320 0.000 0.000 0.218 167 A C 0.832 178.500 177.584 0.140 0.000 1.181 167 A CA 0.789 52.965 52.037 0.231 0.000 0.627 167 A CB -0.514 18.771 19.000 0.475 0.000 0.818 167 A HN 0.072 nan 8.150 nan 0.000 0.445 168 L N -0.040 121.267 121.223 0.141 0.000 2.506 168 L HA 0.035 4.375 4.340 0.000 0.000 0.281 168 L C 1.410 178.337 176.870 0.094 0.000 1.228 168 L CA 1.315 56.221 54.840 0.110 0.000 0.850 168 L CB 0.395 42.537 42.059 0.139 0.000 1.110 168 L HN 0.652 nan 8.230 nan 0.000 0.496 169 L N 1.125 122.481 121.223 0.223 0.000 3.737 169 L HA -0.397 3.943 4.340 0.000 0.000 0.370 169 L C 1.846 178.928 176.870 0.354 0.000 0.709 169 L CA 1.359 56.423 54.840 0.374 0.000 2.983 169 L CB -1.574 40.183 42.059 -0.504 0.000 0.704 169 L HN 0.717 nan 8.230 nan 0.000 0.728 170 A N -0.249 122.786 122.820 0.358 0.000 1.933 170 A HA 0.123 4.443 4.320 0.000 0.000 0.218 170 A C 2.292 179.982 177.584 0.176 0.000 1.175 170 A CA 2.430 54.708 52.037 0.401 0.000 0.628 170 A CB -0.554 18.547 19.000 0.169 0.000 0.814 170 A HN 0.696 nan 8.150 nan 0.000 0.444 171 A N -1.457 121.336 122.820 -0.045 0.000 2.125 171 A HA 0.292 4.612 4.320 0.000 0.000 0.219 171 A C 0.617 178.156 177.584 -0.075 0.000 1.156 171 A CA 0.540 52.489 52.037 -0.147 0.000 0.671 171 A CB -0.440 18.358 19.000 -0.337 0.000 0.794 171 A HN 0.361 nan 8.150 nan 0.000 0.459 172 F N -0.891 119.251 119.950 0.320 0.000 2.525 172 F HA 0.398 4.925 4.527 0.000 0.000 0.346 172 F C 0.494 176.382 175.800 0.146 0.000 1.072 172 F CA -1.577 56.546 58.000 0.204 0.000 1.033 172 F CB 0.175 39.285 39.000 0.182 0.000 1.324 172 F HN -0.046 nan 8.300 nan 0.000 0.491 173 D N 0.028 120.556 120.400 0.213 0.000 2.396 173 D HA -0.033 4.607 4.640 0.000 0.000 0.255 173 D C -0.337 175.998 176.300 0.058 0.000 1.224 173 D CA 0.224 54.275 54.000 0.084 0.000 0.894 173 D CB -1.000 39.766 40.800 -0.058 0.000 0.939 173 D HN 0.167 nan 8.370 nan 0.000 0.506 174 F N 2.193 122.149 119.950 0.010 0.000 2.571 174 F HA 0.048 4.575 4.527 0.000 0.000 0.384 174 F C -0.840 174.884 175.800 -0.127 0.000 1.058 174 F CA -1.988 55.901 58.000 -0.184 0.000 1.200 174 F CB 0.787 39.524 39.000 -0.438 0.000 1.077 174 F HN 0.016 nan 8.300 nan 0.000 0.558 175 P HA -0.245 nan 4.420 nan 0.000 0.215 175 P C 0.726 178.208 177.300 0.303 0.000 1.157 175 P CA 1.355 64.460 63.100 0.009 0.000 0.874 175 P CB 0.046 31.708 31.700 -0.063 0.000 0.790 176 F N -1.892 118.258 119.950 0.334 0.000 2.120 176 F HA -0.295 4.232 4.527 0.000 0.000 0.303 176 F C 1.320 177.243 175.800 0.205 0.000 0.129 176 F CA 0.874 59.091 58.000 0.362 0.000 0.873 176 F CB -1.076 38.107 39.000 0.305 0.000 3.943 176 F HN 0.094 nan 8.300 nan 0.000 0.241 177 R N 0.617 121.363 120.500 0.410 0.000 2.747 177 R HA 0.573 4.913 4.340 0.000 0.000 0.272 177 R C -1.487 174.881 176.300 0.113 0.000 1.032 177 R CA -0.836 55.377 56.100 0.188 0.000 0.896 177 R CB 1.764 32.143 30.300 0.132 0.000 1.253 177 R HN 0.528 nan 8.270 nan 0.000 0.461 178 K N 0.000 120.437 120.400 0.061 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.307 56.287 0.033 0.000 0.838 178 K CB 0.000 32.519 32.500 0.032 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543