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 1tzq_1_A DATA FIRST_RESID 5 DATA SEQUENCE AGAcIDGASL SFDILKTVLE ALGNVKRKIA VGVDNESGKT WTALNTYFRS DATA SEQUENCE GTSDIVLPHK VPHGcALLYN GQKDRGPVAT GAVGVLAYLM SDGNTLAVLF DATA SEQUENCE SVPYDYNWYS NWWNVRIYKG KRRADQRMYE ELYYNLSPFR GDNGWHTRNL DATA SEQUENCE GYGLKSRGFM NSSGHAILEI HVSKA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.636 177.584 0.087 0.000 1.274 5 A CA 0.000 52.076 52.037 0.065 0.000 0.836 5 A CB 0.000 19.035 19.000 0.058 0.000 0.831 6 G N 0.744 109.610 108.800 0.111 0.000 2.338 6 G HA2 0.625 4.741 3.960 0.261 0.000 0.298 6 G HA3 0.625 4.741 3.960 0.261 0.000 0.298 6 G C 0.178 175.142 174.900 0.107 0.000 1.140 6 G CA 0.395 45.576 45.100 0.134 0.000 0.860 6 G HN 1.246 nan 8.290 nan 0.000 0.470 7 A N 1.535 124.412 122.820 0.095 0.000 2.404 7 A HA 0.429 4.906 4.320 0.261 0.000 0.273 7 A C 0.213 177.831 177.584 0.058 0.000 1.144 7 A CA -0.285 51.791 52.037 0.065 0.000 0.806 7 A CB 0.232 19.262 19.000 0.051 0.000 1.080 7 A HN 0.864 nan 8.150 nan 0.000 0.509 8 c N 6.400 125.022 118.600 0.037 0.000 2.294 8 c HA 0.593 5.320 4.570 0.261 0.000 0.319 8 c C 0.373 174.457 174.090 -0.011 0.000 1.164 8 c CA -0.904 55.431 56.329 0.011 0.000 1.497 8 c CB -2.058 40.457 42.510 0.007 0.000 2.061 8 c HN 0.743 nan 8.230 nan 0.000 0.438 9 I N 1.869 122.427 120.570 -0.019 0.000 3.078 9 I HA 0.564 4.891 4.170 0.261 0.000 0.318 9 I C -0.056 176.031 176.117 -0.050 0.000 1.016 9 I CA -0.269 61.016 61.300 -0.027 0.000 1.130 9 I CB 0.478 38.466 38.000 -0.019 0.000 1.397 9 I HN 0.305 nan 8.210 nan 0.000 0.570 10 D N 2.809 123.180 120.400 -0.048 0.000 2.458 10 D HA 0.114 4.911 4.640 0.261 0.000 0.243 10 D C 1.210 177.468 176.300 -0.070 0.000 1.146 10 D CA 0.470 54.432 54.000 -0.064 0.000 0.877 10 D CB 1.584 42.353 40.800 -0.051 0.000 1.176 10 D HN 0.822 nan 8.370 nan 0.000 0.461 11 G N 2.373 111.113 108.800 -0.100 0.000 2.476 11 G HA2 -0.300 3.816 3.960 0.261 0.000 0.218 11 G HA3 -0.300 3.816 3.960 0.261 0.000 0.218 11 G C 1.391 176.272 174.900 -0.033 0.000 1.164 11 G CA 1.031 46.078 45.100 -0.088 0.000 0.768 11 G HN 0.574 nan 8.290 nan 0.000 0.560 12 A N 0.122 122.913 122.820 -0.049 0.000 2.172 12 A HA 0.179 4.656 4.320 0.261 0.000 0.216 12 A C 2.455 180.017 177.584 -0.036 0.000 1.154 12 A CA 1.896 53.908 52.037 -0.042 0.000 0.701 12 A CB -0.191 18.775 19.000 -0.056 0.000 0.789 12 A HN 0.293 nan 8.150 nan 0.000 0.465 13 S N -0.914 114.767 115.700 -0.033 0.000 2.548 13 S HA 0.157 4.784 4.470 0.261 0.000 0.215 13 S C 0.419 175.004 174.600 -0.024 0.000 0.976 13 S CA -0.446 57.735 58.200 -0.032 0.000 0.908 13 S CB -0.290 62.891 63.200 -0.030 0.000 0.781 13 S HN 0.463 nan 8.310 nan 0.000 0.519 14 L N 3.619 124.836 121.223 -0.009 0.000 2.534 14 L HA 0.338 4.835 4.340 0.261 0.000 0.271 14 L C 0.154 177.015 176.870 -0.015 0.000 1.178 14 L CA 0.201 55.038 54.840 -0.006 0.000 0.907 14 L CB -0.117 41.933 42.059 -0.015 0.000 1.164 14 L HN 0.191 nan 8.230 nan 0.000 0.482 15 S N 3.517 119.197 115.700 -0.034 0.000 2.671 15 S HA 0.495 5.122 4.470 0.261 0.000 0.277 15 S C 0.714 175.309 174.600 -0.009 0.000 1.165 15 S CA -0.731 57.401 58.200 -0.114 0.000 0.822 15 S CB 0.412 63.547 63.200 -0.109 0.000 1.150 15 S HN 0.327 nan 8.310 nan 0.000 0.479 16 F N 1.431 121.375 119.950 -0.011 0.000 2.171 16 F HA 0.020 4.704 4.527 0.261 0.000 0.300 16 F C 2.241 178.030 175.800 -0.018 0.000 1.090 16 F CA 1.103 59.081 58.000 -0.038 0.000 1.293 16 F CB -0.939 38.008 39.000 -0.089 0.000 1.013 16 F HN 0.606 nan 8.300 nan 0.000 0.486 17 D N 0.109 120.608 120.400 0.165 0.000 2.178 17 D HA -0.133 4.664 4.640 0.261 0.000 0.202 17 D C 2.485 178.820 176.300 0.059 0.000 0.974 17 D CA 0.878 54.933 54.000 0.091 0.000 0.841 17 D CB -0.025 40.807 40.800 0.054 0.000 0.953 17 D HN 0.111 nan 8.370 nan 0.000 0.478 18 I N 1.102 121.701 120.570 0.048 0.000 2.179 18 I HA -0.216 4.111 4.170 0.261 0.000 0.242 18 I C 2.606 178.744 176.117 0.035 0.000 1.088 18 I CA 0.797 62.114 61.300 0.029 0.000 1.357 18 I CB -1.117 36.893 38.000 0.017 0.000 1.051 18 I HN 0.060 nan 8.210 nan 0.000 0.409 19 L N 0.175 121.433 121.223 0.059 0.000 2.046 19 L HA -0.213 4.283 4.340 0.261 0.000 0.208 19 L C 2.540 179.429 176.870 0.032 0.000 1.077 19 L CA 1.348 56.217 54.840 0.048 0.000 0.747 19 L CB -0.600 41.508 42.059 0.082 0.000 0.896 19 L HN 0.194 nan 8.230 nan 0.000 0.432 20 K N -0.479 119.951 120.400 0.049 0.000 2.097 20 K HA -0.130 4.347 4.320 0.261 0.000 0.206 20 K C 2.063 178.668 176.600 0.008 0.000 1.049 20 K CA 1.788 58.092 56.287 0.029 0.000 0.933 20 K CB -0.161 32.365 32.500 0.043 0.000 0.717 20 K HN 0.250 nan 8.250 nan 0.000 0.442 21 T N 0.552 115.113 114.554 0.013 0.000 2.821 21 T HA -0.096 4.411 4.350 0.261 0.000 0.267 21 T C 1.878 176.571 174.700 -0.012 0.000 1.046 21 T CA 0.999 63.099 62.100 0.001 0.000 1.139 21 T CB -0.103 68.768 68.868 0.006 0.000 0.871 21 T HN -0.054 nan 8.240 nan 0.000 0.454 22 V N 1.460 121.368 119.914 -0.011 0.000 2.407 22 V HA -0.100 4.177 4.120 0.261 0.000 0.248 22 V C 2.455 178.520 176.094 -0.048 0.000 1.055 22 V CA 1.307 63.592 62.300 -0.025 0.000 1.049 22 V CB -0.596 31.214 31.823 -0.021 0.000 0.662 22 V HN 0.454 nan 8.190 nan 0.000 0.455 23 L N -0.331 120.860 121.223 -0.053 0.000 2.046 23 L HA -0.220 4.277 4.340 0.261 0.000 0.208 23 L C 2.599 179.405 176.870 -0.106 0.000 1.077 23 L CA 1.837 56.623 54.840 -0.091 0.000 0.747 23 L CB -0.561 41.445 42.059 -0.089 0.000 0.896 23 L HN 0.418 nan 8.230 nan 0.000 0.432 24 E N -0.001 120.156 120.200 -0.071 0.000 2.153 24 E HA -0.219 4.288 4.350 0.261 0.000 0.194 24 E C 2.191 178.758 176.600 -0.055 0.000 0.988 24 E CA 1.131 57.494 56.400 -0.060 0.000 0.811 24 E CB -0.187 29.494 29.700 -0.031 0.000 0.746 24 E HN 0.505 nan 8.360 nan 0.000 0.466 25 A N 1.053 123.844 122.820 -0.048 0.000 2.015 25 A HA -0.054 4.423 4.320 0.261 0.000 0.219 25 A C 1.216 178.770 177.584 -0.051 0.000 1.163 25 A CA 0.595 52.608 52.037 -0.041 0.000 0.646 25 A CB -0.370 18.611 19.000 -0.032 0.000 0.806 25 A HN 0.069 nan 8.150 nan 0.000 0.448 26 L N -0.729 120.452 121.223 -0.070 0.000 2.466 26 L HA 0.413 4.909 4.340 0.261 0.000 0.257 26 L C 1.370 178.196 176.870 -0.073 0.000 1.189 26 L CA -0.487 54.307 54.840 -0.076 0.000 0.813 26 L CB 0.272 42.273 42.059 -0.097 0.000 1.118 26 L HN 0.324 nan 8.230 nan 0.000 0.471 27 G N -0.005 108.759 108.800 -0.061 0.000 2.732 27 G HA2 -0.110 4.007 3.960 0.261 0.000 0.244 27 G HA3 -0.110 4.007 3.960 0.261 0.000 0.244 27 G C 0.033 174.899 174.900 -0.056 0.000 1.226 27 G CA -0.300 44.772 45.100 -0.047 0.000 0.860 27 G HN 0.696 nan 8.290 nan 0.000 0.583 28 N N 0.048 118.730 118.700 -0.030 0.000 2.968 28 N HA 0.245 5.142 4.740 0.261 0.000 0.271 28 N C 0.095 175.624 175.510 0.032 0.000 1.174 28 N CA -0.340 52.704 53.050 -0.010 0.000 1.096 28 N CB 0.104 38.599 38.487 0.014 0.000 1.403 28 N HN 0.415 nan 8.380 nan 0.000 0.522 29 V N -0.049 119.886 119.914 0.035 0.000 2.850 29 V HA 0.445 4.721 4.120 0.261 0.000 0.315 29 V C 1.279 177.501 176.094 0.213 0.000 1.064 29 V CA -0.856 61.497 62.300 0.088 0.000 0.979 29 V CB 1.919 33.771 31.823 0.049 0.000 1.039 29 V HN 0.233 nan 8.190 nan 0.000 0.452 30 K N 0.337 120.865 120.400 0.213 0.000 2.147 30 K HA 0.057 4.534 4.320 0.261 0.000 0.205 30 K C 0.191 176.960 176.600 0.282 0.000 1.049 30 K CA 1.036 57.472 56.287 0.248 0.000 0.936 30 K CB -0.000 32.645 32.500 0.241 0.000 0.722 30 K HN 0.505 nan 8.250 nan 0.000 0.446 31 R N 1.413 122.067 120.500 0.257 0.000 2.476 31 R HA 0.281 4.778 4.340 0.261 0.000 0.305 31 R C -0.550 175.861 176.300 0.185 0.000 0.965 31 R CA -0.407 55.841 56.100 0.247 0.000 0.867 31 R CB 1.667 32.103 30.300 0.227 0.000 1.176 31 R HN 0.198 nan 8.270 nan 0.000 0.447 32 K N 1.619 122.127 120.400 0.181 0.000 2.579 32 K HA 0.573 5.050 4.320 0.261 0.000 0.284 32 K C -1.231 175.407 176.600 0.062 0.000 0.990 32 K CA -0.897 55.437 56.287 0.078 0.000 0.880 32 K CB 2.230 34.717 32.500 -0.022 0.000 1.488 32 K HN 0.426 nan 8.250 nan 0.000 0.425 33 I N 0.213 120.772 120.570 -0.019 0.000 2.722 33 I HA 0.611 4.938 4.170 0.261 0.000 0.295 33 I C -1.713 174.313 176.117 -0.151 0.000 1.161 33 I CA -0.734 60.523 61.300 -0.070 0.000 1.032 33 I CB 2.337 40.279 38.000 -0.097 0.000 1.244 33 I HN 0.958 nan 8.210 nan 0.000 0.421 34 A N 6.976 129.727 122.820 -0.114 0.000 2.303 34 A HA 0.753 5.230 4.320 0.261 0.000 0.320 34 A C -1.353 176.173 177.584 -0.096 0.000 1.192 34 A CA -0.449 51.526 52.037 -0.103 0.000 0.821 34 A CB 1.295 20.264 19.000 -0.052 0.000 1.188 34 A HN 0.420 nan 8.150 nan 0.000 0.492 35 V N 1.762 121.622 119.914 -0.090 0.000 2.495 35 V HA 0.767 5.044 4.120 0.261 0.000 0.298 35 V C 0.619 176.723 176.094 0.016 0.000 1.031 35 V CA -0.159 62.113 62.300 -0.046 0.000 0.871 35 V CB 1.897 33.701 31.823 -0.031 0.000 0.988 35 V HN 1.143 nan 8.190 nan 0.000 0.432 36 G N 2.952 111.751 108.800 -0.002 0.000 2.626 36 G HA2 0.614 4.731 3.960 0.261 0.000 0.304 36 G HA3 0.614 4.731 3.960 0.261 0.000 0.304 36 G C -1.280 173.596 174.900 -0.039 0.000 1.385 36 G CA -0.425 44.669 45.100 -0.010 0.000 0.957 36 G HN 0.558 nan 8.290 nan 0.000 0.504 37 V N 2.587 122.494 119.914 -0.010 0.000 2.376 37 V HA 0.264 4.541 4.120 0.261 0.000 0.287 37 V C -0.754 175.315 176.094 -0.042 0.000 1.015 37 V CA -0.902 61.406 62.300 0.013 0.000 0.834 37 V CB 1.509 33.420 31.823 0.147 0.000 1.001 37 V HN 0.784 nan 8.190 nan 0.000 0.428 38 D N 4.143 124.468 120.400 -0.124 0.000 2.339 38 D HA 0.103 4.900 4.640 0.261 0.000 0.241 38 D C 0.043 176.278 176.300 -0.109 0.000 1.183 38 D CA -0.036 53.884 54.000 -0.133 0.000 0.859 38 D CB 0.792 41.518 40.800 -0.124 0.000 1.067 38 D HN 0.501 nan 8.370 nan 0.000 0.484 39 N N 3.703 122.180 118.700 -0.372 0.000 2.469 39 N HA 0.075 4.972 4.740 0.261 0.000 0.239 39 N C -0.678 174.616 175.510 -0.360 0.000 1.053 39 N CA -0.132 52.532 53.050 -0.645 0.000 0.937 39 N CB 0.536 38.141 38.487 -1.469 0.000 1.163 39 N HN 0.322 nan 8.380 nan 0.000 0.509 40 E N 1.220 121.365 120.200 -0.092 0.000 2.789 40 E HA 0.037 4.544 4.350 0.261 0.000 0.208 40 E C 0.682 177.402 176.600 0.201 0.000 0.988 40 E CA 0.044 56.459 56.400 0.025 0.000 1.092 40 E CB -0.003 29.724 29.700 0.044 0.000 1.066 40 E HN 0.655 nan 8.360 nan 0.000 0.465 41 S N -0.452 115.363 115.700 0.190 0.000 2.561 41 S HA 0.098 4.725 4.470 0.261 0.000 0.225 41 S C 1.671 176.382 174.600 0.186 0.000 0.977 41 S CA 0.681 59.029 58.200 0.248 0.000 0.926 41 S CB -0.039 63.410 63.200 0.414 0.000 0.769 41 S HN 0.332 nan 8.310 nan 0.000 0.533 42 G N 1.420 110.327 108.800 0.178 0.000 2.179 42 G HA2 -0.281 3.836 3.960 0.261 0.000 0.260 42 G HA3 -0.281 3.836 3.960 0.261 0.000 0.260 42 G C -0.116 174.786 174.900 0.003 0.000 0.977 42 G CA 0.470 45.543 45.100 -0.046 0.000 0.641 42 G HN 0.932 nan 8.290 nan 0.000 0.533 43 K N -0.175 120.281 120.400 0.093 0.000 2.469 43 K HA 0.694 5.171 4.320 0.261 0.000 0.254 43 K C -0.617 176.031 176.600 0.079 0.000 0.939 43 K CA -0.779 55.573 56.287 0.108 0.000 0.812 43 K CB 1.620 34.219 32.500 0.165 0.000 1.301 43 K HN -0.002 nan 8.250 nan 0.000 0.433 44 T N 1.512 116.116 114.554 0.082 0.000 2.907 44 T HA 0.206 4.713 4.350 0.261 0.000 0.298 44 T C -0.770 174.100 174.700 0.284 0.000 1.017 44 T CA -0.161 61.973 62.100 0.057 0.000 1.118 44 T CB 0.120 69.020 68.868 0.053 0.000 0.948 44 T HN 0.337 nan 8.240 nan 0.000 0.531 45 W N 1.370 122.698 121.300 0.047 0.000 2.606 45 W HA 0.505 5.206 4.660 0.069 0.000 0.332 45 W C -0.122 176.490 176.519 0.156 0.000 1.052 45 W CA -1.057 56.355 57.345 0.112 0.000 1.223 45 W CB 0.610 30.111 29.460 0.069 0.000 1.383 45 W HN 0.415 nan 8.180 nan 0.000 0.524 46 T N 1.906 116.672 114.554 0.354 0.000 2.812 46 T HA 0.579 5.086 4.350 0.261 0.000 0.282 46 T C 0.087 174.753 174.700 -0.056 0.000 0.990 46 T CA -0.553 61.581 62.100 0.056 0.000 0.960 46 T CB 1.480 70.313 68.868 -0.058 0.000 0.948 46 T HN 0.492 nan 8.240 nan 0.000 0.438 47 A N 2.999 125.630 122.820 -0.315 0.000 2.565 47 A HA 0.339 4.816 4.320 0.261 0.000 0.237 47 A C 0.806 178.169 177.584 -0.369 0.000 1.053 47 A CA -0.066 51.526 52.037 -0.742 0.000 0.755 47 A CB -0.044 18.653 19.000 -0.506 0.000 0.980 47 A HN 0.769 nan 8.150 nan 0.000 0.506 48 L N 1.747 122.741 121.223 -0.383 0.000 2.546 48 L HA 0.342 4.839 4.340 0.261 0.000 0.185 48 L C 0.912 177.700 176.870 -0.137 0.000 1.247 48 L CA 1.898 56.631 54.840 -0.178 0.000 0.848 48 L CB -0.452 41.524 42.059 -0.138 0.000 1.133 48 L HN 1.027 nan 8.230 nan 0.000 0.504 49 N N -2.378 116.240 118.700 -0.136 0.000 3.339 49 N HA 0.233 5.129 4.740 0.261 0.000 0.275 49 N C -1.286 174.197 175.510 -0.044 0.000 1.514 49 N CA 0.152 53.163 53.050 -0.064 0.000 0.879 49 N CB 1.037 39.517 38.487 -0.010 0.000 1.557 49 N HN 0.134 nan 8.380 nan 0.000 0.524 50 T N -3.385 111.190 114.554 0.036 0.000 2.916 50 T HA 0.629 5.136 4.350 0.261 0.000 0.292 50 T C -1.485 173.304 174.700 0.148 0.000 1.055 50 T CA -0.630 61.515 62.100 0.076 0.000 1.009 50 T CB 1.763 70.735 68.868 0.173 0.000 1.118 50 T HN 0.604 nan 8.240 nan 0.000 0.497 51 Y N 1.030 121.296 120.300 -0.056 0.000 2.361 51 Y HA 0.652 5.358 4.550 0.260 0.000 0.328 51 Y C -2.361 173.416 175.900 -0.205 0.000 1.044 51 Y CA -2.018 56.054 58.100 -0.046 0.000 1.085 51 Y CB 1.338 39.759 38.460 -0.066 0.000 1.194 51 Y HN 0.733 nan 8.280 nan 0.000 0.438 52 F N 6.643 126.126 119.950 -0.778 0.000 2.402 52 F HA 0.506 5.191 4.527 0.263 0.000 0.355 52 F C 1.221 176.441 175.800 -0.967 0.000 1.123 52 F CA -0.507 57.105 58.000 -0.647 0.000 1.021 52 F CB 1.620 40.452 39.000 -0.279 0.000 1.160 52 F HN 0.626 nan 8.300 nan 0.000 0.451 53 R N 0.946 120.996 120.500 -0.749 0.000 2.080 53 R HA 0.144 4.641 4.340 0.261 0.000 0.222 53 R C -0.198 175.932 176.300 -0.283 0.000 1.107 53 R CA 0.851 56.611 56.100 -0.566 0.000 0.980 53 R CB 0.307 30.181 30.300 -0.709 0.000 0.879 53 R HN 0.587 nan 8.270 nan 0.000 0.439 54 S N -1.425 114.169 115.700 -0.177 0.000 2.569 54 S HA 0.620 5.246 4.470 0.261 0.000 0.280 54 S C -0.663 173.979 174.600 0.071 0.000 1.111 54 S CA -0.293 57.868 58.200 -0.065 0.000 0.887 54 S CB 2.050 65.205 63.200 -0.076 0.000 1.095 54 S HN 0.666 nan 8.310 nan 0.000 0.476 55 G N 0.957 109.763 108.800 0.009 0.000 2.741 55 G HA2 0.078 4.195 3.960 0.261 0.000 0.222 55 G HA3 0.078 4.195 3.960 0.261 0.000 0.222 55 G C -0.225 174.533 174.900 -0.236 0.000 1.364 55 G CA 0.062 45.153 45.100 -0.015 0.000 0.866 55 G HN 1.078 nan 8.290 nan 0.000 0.555 56 T N -2.088 112.197 114.554 -0.449 0.000 2.645 56 T HA 0.749 5.256 4.350 0.261 0.000 0.300 56 T C -0.796 173.436 174.700 -0.779 0.000 1.210 56 T CA 0.949 62.509 62.100 -0.900 0.000 1.034 56 T CB 1.397 69.995 68.868 -0.450 0.000 1.537 56 T HN 2.105 nan 8.240 nan 0.000 0.492 57 S N -0.463 114.874 115.700 -0.605 0.000 2.546 57 S HA 0.458 5.085 4.470 0.261 0.000 0.274 57 S C -0.590 173.914 174.600 -0.159 0.000 1.121 57 S CA -0.328 57.698 58.200 -0.290 0.000 0.887 57 S CB 1.855 64.978 63.200 -0.130 0.000 1.094 57 S HN 0.830 nan 8.310 nan 0.000 0.474 58 D N 2.145 122.480 120.400 -0.108 0.000 2.349 58 D HA 0.297 5.094 4.640 0.261 0.000 0.214 58 D C 0.715 177.011 176.300 -0.007 0.000 1.063 58 D CA 0.243 54.207 54.000 -0.059 0.000 0.847 58 D CB 0.091 40.855 40.800 -0.060 0.000 0.933 58 D HN 0.636 nan 8.370 nan 0.000 0.513 59 I N -2.578 118.010 120.570 0.031 0.000 3.445 59 I HA 0.619 4.946 4.170 0.261 0.000 0.303 59 I C -0.424 175.834 176.117 0.235 0.000 1.129 59 I CA -1.270 60.095 61.300 0.108 0.000 0.989 59 I CB 1.648 39.714 38.000 0.111 0.000 1.314 59 I HN -0.212 nan 8.210 nan 0.000 0.488 60 V N -0.024 120.037 119.914 0.246 0.000 3.113 60 V HA 0.570 4.847 4.120 0.261 0.000 0.316 60 V C -0.215 176.016 176.094 0.229 0.000 1.125 60 V CA -1.074 61.370 62.300 0.241 0.000 1.026 60 V CB 1.638 33.536 31.823 0.125 0.000 1.080 60 V HN 0.776 nan 8.190 nan 0.000 0.444 61 L N 2.622 123.871 121.223 0.043 0.000 2.456 61 L HA 0.356 4.853 4.340 0.261 0.000 0.272 61 L C -1.973 174.969 176.870 0.120 0.000 1.189 61 L CA -1.355 53.460 54.840 -0.042 0.000 0.846 61 L CB 0.805 42.733 42.059 -0.219 0.000 1.111 61 L HN 0.533 nan 8.230 nan 0.000 0.475 62 P HA -0.001 nan 4.420 nan 0.000 0.271 62 P C 0.058 177.522 177.300 0.273 0.000 1.226 62 P CA 0.017 63.256 63.100 0.231 0.000 0.765 62 P CB 0.669 32.502 31.700 0.221 0.000 0.835 63 H N 3.543 122.683 119.070 0.117 0.000 2.353 63 H HA -0.080 4.639 4.556 0.270 0.000 0.298 63 H C 0.491 175.917 175.328 0.163 0.000 1.103 63 H CA 1.767 57.870 56.048 0.092 0.000 1.293 63 H CB 0.383 30.180 29.762 0.058 0.000 1.372 63 H HN 0.275 nan 8.280 nan 0.000 0.501 64 K N -0.080 120.392 120.400 0.120 0.000 2.443 64 K HA 0.436 4.912 4.320 0.261 0.000 0.252 64 K C -1.864 174.796 176.600 0.100 0.000 0.933 64 K CA -0.777 55.546 56.287 0.060 0.000 0.792 64 K CB 1.907 34.427 32.500 0.032 0.000 1.185 64 K HN -0.025 nan 8.250 nan 0.000 0.425 65 V N 5.836 125.800 119.914 0.084 0.000 2.340 65 V HA 0.315 4.591 4.120 0.261 0.000 0.277 65 V C -2.398 173.566 176.094 -0.217 0.000 1.017 65 V CA -1.855 60.394 62.300 -0.085 0.000 0.820 65 V CB 0.975 32.689 31.823 -0.181 0.000 1.028 65 V HN 0.762 nan 8.190 nan 0.000 0.436 66 P HA 0.145 nan 4.420 nan 0.000 0.274 66 P C -0.211 176.940 177.300 -0.248 0.000 1.256 66 P CA -0.309 62.703 63.100 -0.147 0.000 0.795 66 P CB 0.385 32.044 31.700 -0.068 0.000 1.038 67 H N 0.966 119.894 119.070 -0.238 0.000 2.928 67 H HA 0.125 4.815 4.556 0.224 0.000 0.338 67 H C 1.133 176.359 175.328 -0.170 0.000 1.047 67 H CA 1.584 57.494 56.048 -0.230 0.000 1.435 67 H CB -0.419 29.263 29.762 -0.133 0.000 1.428 67 H HN 0.782 nan 8.280 nan 0.000 0.590 68 G N 2.987 111.276 108.800 -0.851 0.000 2.175 68 G HA2 -0.253 3.863 3.960 0.261 0.000 0.244 68 G HA3 -0.253 3.863 3.960 0.261 0.000 0.244 68 G C 0.103 174.813 174.900 -0.317 0.000 0.982 68 G CA 0.124 44.873 45.100 -0.585 0.000 0.641 68 G HN 0.836 nan 8.290 nan 0.000 0.527 69 c N 1.161 119.572 118.600 -0.314 0.000 2.456 69 c HA 0.889 5.615 4.570 0.261 0.000 0.325 69 c C 0.565 174.507 174.090 -0.245 0.000 1.217 69 c CA 0.338 56.532 56.329 -0.224 0.000 1.687 69 c CB 0.836 43.237 42.510 -0.181 0.000 2.270 69 c HN 1.380 nan 8.230 nan 0.000 0.499 70 A N 5.381 128.106 122.820 -0.158 0.000 2.287 70 A HA 0.681 5.158 4.320 0.261 0.000 0.317 70 A C -0.479 177.063 177.584 -0.071 0.000 1.220 70 A CA -0.508 51.451 52.037 -0.130 0.000 0.835 70 A CB 0.446 19.388 19.000 -0.097 0.000 1.180 70 A HN 1.147 nan 8.150 nan 0.000 0.500 71 L N 0.794 121.985 121.223 -0.054 0.000 2.417 71 L HA 0.778 5.275 4.340 0.261 0.000 0.268 71 L C -0.750 176.159 176.870 0.065 0.000 1.158 71 L CA -0.369 54.487 54.840 0.026 0.000 0.819 71 L CB 0.179 42.266 42.059 0.047 0.000 1.112 71 L HN 0.384 nan 8.230 nan 0.000 0.458 72 L N 3.899 125.186 121.223 0.106 0.000 2.356 72 L HA 0.589 5.086 4.340 0.261 0.000 0.277 72 L C -0.719 176.281 176.870 0.217 0.000 0.996 72 L CA -0.037 54.871 54.840 0.113 0.000 0.822 72 L CB 1.274 43.373 42.059 0.068 0.000 1.256 72 L HN 0.689 nan 8.230 nan 0.000 0.413 73 Y N 4.036 124.355 120.300 0.031 0.000 2.638 73 Y HA 0.678 5.387 4.550 0.265 0.000 0.339 73 Y C -0.821 175.070 175.900 -0.016 0.000 1.084 73 Y CA -1.319 56.807 58.100 0.043 0.000 1.068 73 Y CB 2.063 40.577 38.460 0.089 0.000 1.294 73 Y HN 0.759 nan 8.280 nan 0.000 0.480 74 N N 0.693 118.940 118.700 -0.756 0.000 2.823 74 N HA 0.689 5.586 4.740 0.261 0.000 0.251 74 N C -1.532 173.607 175.510 -0.618 0.000 1.392 74 N CA -0.827 51.905 53.050 -0.530 0.000 0.864 74 N CB 2.146 40.466 38.487 -0.278 0.000 1.481 74 N HN 0.937 nan 8.380 nan 0.000 0.508 75 G N -0.565 108.054 108.800 -0.302 0.000 2.684 75 G HA2 0.578 4.694 3.960 0.261 0.000 0.290 75 G HA3 0.578 4.694 3.960 0.261 0.000 0.290 75 G C -2.078 172.819 174.900 -0.005 0.000 1.425 75 G CA -0.633 44.438 45.100 -0.049 0.000 0.822 75 G HN 0.834 nan 8.290 nan 0.000 0.482 76 Q N -0.736 119.083 119.800 0.031 0.000 2.522 76 Q HA 0.403 4.900 4.340 0.261 0.000 0.285 76 Q C -1.148 174.872 176.000 0.034 0.000 0.982 76 Q CA -1.136 54.684 55.803 0.029 0.000 0.805 76 Q CB 1.975 30.696 28.738 -0.029 0.000 1.457 76 Q HN 0.759 nan 8.270 nan 0.000 0.394 77 K N 0.976 121.408 120.400 0.053 0.000 2.219 77 K HA 0.226 4.703 4.320 0.261 0.000 0.258 77 K C -0.697 175.892 176.600 -0.020 0.000 1.008 77 K CA -0.422 55.884 56.287 0.032 0.000 0.928 77 K CB 0.579 33.116 32.500 0.061 0.000 0.983 77 K HN 0.454 nan 8.250 nan 0.000 0.484 78 D N 2.139 122.511 120.400 -0.047 0.000 2.382 78 D HA 0.008 4.805 4.640 0.261 0.000 0.245 78 D C 0.051 176.318 176.300 -0.056 0.000 1.120 78 D CA 0.077 54.039 54.000 -0.064 0.000 0.890 78 D CB 0.813 41.568 40.800 -0.074 0.000 1.201 78 D HN 0.508 nan 8.370 nan 0.000 0.433 79 R N 0.383 120.854 120.500 -0.049 0.000 2.543 79 R HA 0.541 5.038 4.340 0.261 0.000 0.277 79 R C 0.413 176.682 176.300 -0.050 0.000 1.074 79 R CA -0.661 55.415 56.100 -0.040 0.000 1.076 79 R CB 0.696 30.978 30.300 -0.030 0.000 0.993 79 R HN 0.499 nan 8.270 nan 0.000 0.459 80 G N 2.379 111.147 108.800 -0.052 0.000 2.317 80 G HA2 -0.036 4.081 3.960 0.261 0.000 0.445 80 G HA3 -0.036 4.081 3.960 0.261 0.000 0.445 80 G C -2.313 172.534 174.900 -0.088 0.000 1.486 80 G CA -0.725 44.339 45.100 -0.060 0.000 0.991 80 G HN 0.446 nan 8.290 nan 0.000 0.660 81 P HA 0.054 nan 4.420 nan 0.000 0.231 81 P C 1.247 178.443 177.300 -0.173 0.000 1.158 81 P CA 0.479 63.520 63.100 -0.098 0.000 0.763 81 P CB 0.203 31.869 31.700 -0.055 0.000 0.805 82 V N 1.247 121.059 119.914 -0.171 0.000 2.763 82 V HA 0.173 4.449 4.120 0.261 0.000 0.306 82 V C 0.730 176.595 176.094 -0.381 0.000 1.059 82 V CA -0.041 62.139 62.300 -0.200 0.000 1.138 82 V CB 0.238 31.980 31.823 -0.135 0.000 0.940 82 V HN 0.217 nan 8.190 nan 0.000 0.489 83 A N 5.633 128.222 122.820 -0.384 0.000 3.037 83 A HA 0.544 5.021 4.320 0.261 0.000 0.272 83 A C 0.514 177.912 177.584 -0.311 0.000 1.723 83 A CA 0.237 51.917 52.037 -0.595 0.000 1.413 83 A CB -0.921 17.938 19.000 -0.235 0.000 1.112 83 A HN 1.089 nan 8.150 nan 0.000 0.606 84 T N -1.579 112.785 114.554 -0.317 0.000 2.908 84 T HA 0.772 5.279 4.350 0.261 0.000 0.290 84 T C 0.412 175.111 174.700 -0.001 0.000 1.034 84 T CA -0.106 61.932 62.100 -0.103 0.000 1.010 84 T CB 1.946 70.758 68.868 -0.093 0.000 1.068 84 T HN 0.548 nan 8.240 nan 0.000 0.481 85 G N -0.065 108.757 108.800 0.038 0.000 2.857 85 G HA2 0.683 4.800 3.960 0.261 0.000 0.217 85 G HA3 0.683 4.800 3.960 0.261 0.000 0.217 85 G C -0.868 174.094 174.900 0.104 0.000 1.357 85 G CA -0.828 44.329 45.100 0.094 0.000 1.033 85 G HN 1.162 nan 8.290 nan 0.000 0.571 86 A N -0.334 122.590 122.820 0.174 0.000 2.431 86 A HA 0.629 5.106 4.320 0.261 0.000 0.318 86 A C -1.003 176.756 177.584 0.292 0.000 1.330 86 A CA -0.376 51.836 52.037 0.293 0.000 0.804 86 A CB 0.886 20.103 19.000 0.362 0.000 1.135 86 A HN 0.778 nan 8.150 nan 0.000 0.483 87 V N 1.858 121.821 119.914 0.082 0.000 2.483 87 V HA 0.904 5.181 4.120 0.261 0.000 0.297 87 V C 0.528 176.279 176.094 -0.571 0.000 1.027 87 V CA 0.227 62.388 62.300 -0.232 0.000 0.855 87 V CB 1.360 33.053 31.823 -0.216 0.000 0.995 87 V HN 1.274 nan 8.190 nan 0.000 0.424 88 G N 2.756 110.876 108.800 -1.133 0.000 2.550 88 G HA2 0.663 4.779 3.960 0.261 0.000 0.293 88 G HA3 0.663 4.779 3.960 0.261 0.000 0.293 88 G C -2.104 172.291 174.900 -0.840 0.000 1.402 88 G CA -0.487 43.935 45.100 -1.130 0.000 0.784 88 G HN 0.548 nan 8.290 nan 0.000 0.482 89 V N 0.156 119.854 119.914 -0.360 0.000 2.760 89 V HA 0.692 4.969 4.120 0.261 0.000 0.309 89 V C -0.623 175.493 176.094 0.038 0.000 1.077 89 V CA -0.673 61.608 62.300 -0.032 0.000 0.910 89 V CB 1.507 33.392 31.823 0.105 0.000 1.008 89 V HN 1.052 nan 8.190 nan 0.000 0.424 90 L N 2.482 123.786 121.223 0.135 0.000 2.342 90 L HA 1.121 5.618 4.340 0.261 0.000 0.271 90 L C -0.257 176.674 176.870 0.100 0.000 1.008 90 L CA -0.626 54.272 54.840 0.098 0.000 0.818 90 L CB 1.909 44.044 42.059 0.128 0.000 1.296 90 L HN 0.710 nan 8.230 nan 0.000 0.427 91 A N 1.696 124.528 122.820 0.020 0.000 2.414 91 A HA 0.840 5.317 4.320 0.261 0.000 0.306 91 A C -1.779 175.763 177.584 -0.069 0.000 1.054 91 A CA -0.420 51.625 52.037 0.013 0.000 0.724 91 A CB 1.088 20.066 19.000 -0.038 0.000 1.267 91 A HN 0.684 nan 8.150 nan 0.000 0.418 92 Y N 0.480 120.714 120.300 -0.109 0.000 2.442 92 Y HA 0.529 5.240 4.550 0.268 0.000 0.344 92 Y C -0.405 175.410 175.900 -0.141 0.000 0.976 92 Y CA -0.529 57.503 58.100 -0.114 0.000 1.040 92 Y CB 2.244 40.604 38.460 -0.167 0.000 1.228 92 Y HN 0.685 nan 8.280 nan 0.000 0.451 93 L N 4.549 125.792 121.223 0.034 0.000 2.276 93 L HA 0.508 5.004 4.340 0.261 0.000 0.286 93 L C -0.699 176.213 176.870 0.071 0.000 1.061 93 L CA 0.041 54.888 54.840 0.013 0.000 0.807 93 L CB 0.411 42.469 42.059 -0.001 0.000 1.177 93 L HN 0.661 nan 8.230 nan 0.000 0.429 94 M N 2.279 121.893 119.600 0.023 0.000 2.368 94 M HA 0.237 4.874 4.480 0.261 0.000 0.311 94 M C 1.542 177.905 176.300 0.104 0.000 1.168 94 M CA -0.135 55.233 55.300 0.112 0.000 1.044 94 M CB 1.751 34.374 32.600 0.039 0.000 1.506 94 M HN 0.778 nan 8.290 nan 0.000 0.475 95 S N -0.306 115.481 115.700 0.145 0.000 2.419 95 S HA -0.158 4.469 4.470 0.261 0.000 0.233 95 S C 1.042 175.671 174.600 0.048 0.000 1.016 95 S CA 1.461 59.713 58.200 0.088 0.000 0.974 95 S CB -0.594 62.660 63.200 0.090 0.000 0.786 95 S HN 0.839 nan 8.310 nan 0.000 0.492 96 D N 0.760 121.181 120.400 0.035 0.000 2.363 96 D HA 0.189 4.986 4.640 0.261 0.000 0.226 96 D C 1.446 177.728 176.300 -0.030 0.000 1.020 96 D CA 0.697 54.695 54.000 -0.003 0.000 0.892 96 D CB -0.828 39.957 40.800 -0.026 0.000 0.900 96 D HN 0.626 nan 8.370 nan 0.000 0.531 97 G N -0.273 108.516 108.800 -0.019 0.000 2.176 97 G HA2 -0.274 3.843 3.960 0.261 0.000 0.253 97 G HA3 -0.274 3.843 3.960 0.261 0.000 0.253 97 G C 0.222 175.090 174.900 -0.054 0.000 0.979 97 G CA -0.001 45.083 45.100 -0.027 0.000 0.641 97 G HN 0.419 nan 8.290 nan 0.000 0.530 98 N N 0.318 118.959 118.700 -0.098 0.000 2.447 98 N HA 0.597 5.494 4.740 0.261 0.000 0.271 98 N C -0.225 175.238 175.510 -0.078 0.000 1.226 98 N CA 0.391 53.364 53.050 -0.128 0.000 0.980 98 N CB 0.791 39.099 38.487 -0.299 0.000 1.206 98 N HN 0.129 nan 8.380 nan 0.000 0.558 99 T N 1.252 115.788 114.554 -0.030 0.000 2.792 99 T HA 0.265 4.772 4.350 0.261 0.000 0.280 99 T C -0.266 174.445 174.700 0.018 0.000 0.990 99 T CA -0.598 61.499 62.100 -0.005 0.000 0.960 99 T CB 0.958 69.837 68.868 0.019 0.000 0.939 99 T HN 0.154 nan 8.240 nan 0.000 0.439 100 L N 3.967 125.132 121.223 -0.096 0.000 2.255 100 L HA 0.737 5.234 4.340 0.261 0.000 0.289 100 L C -0.341 176.522 176.870 -0.012 0.000 1.046 100 L CA -0.417 54.340 54.840 -0.139 0.000 0.816 100 L CB -0.007 41.736 42.059 -0.526 0.000 1.197 100 L HN 0.791 nan 8.230 nan 0.000 0.427 101 A N 5.492 128.379 122.820 0.113 0.000 2.337 101 A HA 0.748 5.225 4.320 0.261 0.000 0.329 101 A C -1.044 176.650 177.584 0.182 0.000 1.146 101 A CA -0.498 51.636 52.037 0.161 0.000 0.800 101 A CB 1.731 20.879 19.000 0.247 0.000 1.220 101 A HN 0.494 nan 8.150 nan 0.000 0.472 102 V N 2.882 122.917 119.914 0.203 0.000 2.531 102 V HA 0.474 4.750 4.120 0.261 0.000 0.301 102 V C -0.715 175.556 176.094 0.295 0.000 1.034 102 V CA -0.453 62.009 62.300 0.270 0.000 0.865 102 V CB 1.423 33.418 31.823 0.286 0.000 0.995 102 V HN 0.888 nan 8.190 nan 0.000 0.424 103 L N 6.549 127.960 121.223 0.314 0.000 2.317 103 L HA 0.883 5.380 4.340 0.261 0.000 0.281 103 L C -0.963 176.151 176.870 0.407 0.000 1.024 103 L CA -0.013 54.981 54.840 0.256 0.000 0.810 103 L CB 1.394 43.575 42.059 0.204 0.000 1.240 103 L HN 0.612 nan 8.230 nan 0.000 0.427 104 F N 1.931 122.044 119.950 0.272 0.000 2.569 104 F HA 0.793 5.475 4.527 0.258 0.000 0.312 104 F C -0.692 175.275 175.800 0.279 0.000 1.109 104 F CA -0.876 57.293 58.000 0.282 0.000 0.919 104 F CB 1.643 40.766 39.000 0.205 0.000 1.211 104 F HN 0.471 nan 8.300 nan 0.000 0.446 105 S N 2.927 118.891 115.700 0.440 0.000 2.779 105 S HA 0.673 5.300 4.470 0.261 0.000 0.293 105 S C -1.753 173.077 174.600 0.382 0.000 1.150 105 S CA -0.468 57.955 58.200 0.370 0.000 1.057 105 S CB 1.214 64.730 63.200 0.525 0.000 1.021 105 S HN 0.669 nan 8.310 nan 0.000 0.485 106 V N 8.094 128.202 119.914 0.324 0.000 2.266 106 V HA 0.471 4.748 4.120 0.261 0.000 0.271 106 V C -2.031 174.148 176.094 0.141 0.000 1.032 106 V CA -1.639 60.822 62.300 0.268 0.000 0.806 106 V CB 1.078 33.075 31.823 0.290 0.000 1.052 106 V HN 0.699 nan 8.190 nan 0.000 0.449 107 P HA 0.095 nan 4.420 nan 0.000 0.274 107 P C -0.022 177.142 177.300 -0.226 0.000 1.237 107 P CA -0.136 62.902 63.100 -0.104 0.000 0.793 107 P CB 1.679 33.345 31.700 -0.057 0.000 0.977 108 Y N 0.870 121.058 120.300 -0.187 0.000 2.176 108 Y HA 0.009 4.716 4.550 0.261 0.000 0.291 108 Y C 0.967 176.723 175.900 -0.239 0.000 1.122 108 Y CA 1.296 59.297 58.100 -0.166 0.000 1.128 108 Y CB -0.197 38.212 38.460 -0.085 0.000 1.005 108 Y HN 0.252 nan 8.280 nan 0.000 0.509 109 D N -0.177 120.109 120.400 -0.190 0.000 2.380 109 D HA 0.002 4.799 4.640 0.261 0.000 0.230 109 D C -0.295 175.906 176.300 -0.166 0.000 1.154 109 D CA -0.140 53.715 54.000 -0.241 0.000 0.859 109 D CB 0.253 40.909 40.800 -0.240 0.000 1.045 109 D HN 0.269 nan 8.370 nan 0.000 0.495 110 Y N 2.320 122.599 120.300 -0.035 0.000 2.578 110 Y HA 0.009 4.715 4.550 0.261 0.000 0.297 110 Y C 1.855 177.788 175.900 0.054 0.000 1.176 110 Y CA 0.173 58.292 58.100 0.033 0.000 1.315 110 Y CB 0.029 38.474 38.460 -0.026 0.000 1.031 110 Y HN 0.400 nan 8.280 nan 0.000 0.524 111 N N -1.643 117.135 118.700 0.130 0.000 2.368 111 N HA -0.118 4.779 4.740 0.261 0.000 0.176 111 N C 1.076 176.780 175.510 0.322 0.000 1.021 111 N CA 0.937 54.095 53.050 0.180 0.000 0.888 111 N CB -0.228 38.338 38.487 0.131 0.000 0.995 111 N HN 0.365 nan 8.380 nan 0.000 0.437 112 W N -0.003 121.237 121.300 -0.100 0.000 2.812 112 W HA 0.260 5.076 4.660 0.261 0.000 0.263 112 W C 0.142 176.302 176.519 -0.599 0.000 1.284 112 W CA -0.210 56.904 57.345 -0.384 0.000 1.430 112 W CB -0.297 28.816 29.460 -0.579 0.000 1.088 112 W HN -0.099 nan 8.180 nan 0.000 0.623 113 Y N -1.430 119.088 120.300 0.363 0.000 2.644 113 Y HA 0.571 5.278 4.550 0.262 0.000 0.338 113 Y C 0.294 176.372 175.900 0.296 0.000 1.119 113 Y CA -1.602 56.709 58.100 0.351 0.000 1.060 113 Y CB 1.137 39.786 38.460 0.315 0.000 1.294 113 Y HN -0.534 nan 8.280 nan 0.000 0.472 114 S N 0.106 116.103 115.700 0.495 0.000 2.671 114 S HA 0.420 5.047 4.470 0.261 0.000 0.299 114 S C -1.248 173.411 174.600 0.098 0.000 1.116 114 S CA -1.057 57.255 58.200 0.186 0.000 0.912 114 S CB 1.187 64.231 63.200 -0.260 0.000 1.130 114 S HN 0.506 nan 8.310 nan 0.000 0.501 115 N N 0.644 119.385 118.700 0.068 0.000 2.513 115 N HA 0.362 5.259 4.740 0.261 0.000 0.268 115 N C -1.359 174.072 175.510 -0.132 0.000 1.180 115 N CA 0.294 53.416 53.050 0.120 0.000 0.948 115 N CB 0.187 38.748 38.487 0.123 0.000 1.083 115 N HN 0.503 nan 8.380 nan 0.000 0.455 116 W N 1.691 123.109 121.300 0.197 0.000 3.031 116 W HA 0.623 5.439 4.660 0.259 0.000 0.337 116 W C -0.543 176.139 176.519 0.272 0.000 1.187 116 W CA -0.732 56.663 57.345 0.085 0.000 1.166 116 W CB 1.176 30.515 29.460 -0.201 0.000 1.437 116 W HN 0.372 nan 8.180 nan 0.000 0.551 117 W N 1.627 123.109 121.300 0.303 0.000 3.074 117 W HA 0.676 5.489 4.660 0.254 0.000 0.332 117 W C -1.808 174.859 176.519 0.246 0.000 1.253 117 W CA -0.914 56.588 57.345 0.262 0.000 1.180 117 W CB 1.448 31.049 29.460 0.235 0.000 1.445 117 W HN 0.416 nan 8.180 nan 0.000 0.573 118 N N 0.256 119.199 118.700 0.406 0.000 2.823 118 N HA 0.585 5.482 4.740 0.261 0.000 0.251 118 N C -2.186 173.534 175.510 0.350 0.000 1.392 118 N CA -0.367 52.775 53.050 0.153 0.000 0.864 118 N CB 2.619 41.077 38.487 -0.047 0.000 1.481 118 N HN 0.606 nan 8.380 nan 0.000 0.508 119 V N 1.006 121.083 119.914 0.272 0.000 2.851 119 V HA 0.796 5.073 4.120 0.261 0.000 0.307 119 V C -1.433 174.751 176.094 0.148 0.000 1.129 119 V CA -0.470 61.992 62.300 0.269 0.000 0.932 119 V CB 1.893 33.940 31.823 0.374 0.000 1.024 119 V HN 0.821 nan 8.190 nan 0.000 0.426 120 R N 4.771 125.336 120.500 0.108 0.000 2.680 120 R HA 0.629 5.126 4.340 0.261 0.000 0.269 120 R C -1.993 174.322 176.300 0.024 0.000 1.026 120 R CA -0.760 55.342 56.100 0.004 0.000 0.889 120 R CB 2.138 32.344 30.300 -0.155 0.000 1.241 120 R HN 0.796 nan 8.270 nan 0.000 0.463 121 I N 3.629 124.200 120.570 0.002 0.000 2.339 121 I HA 0.320 4.647 4.170 0.261 0.000 0.290 121 I C -0.934 175.208 176.117 0.041 0.000 0.994 121 I CA -0.684 60.662 61.300 0.077 0.000 1.191 121 I CB 1.152 39.255 38.000 0.171 0.000 1.343 121 I HN 0.495 nan 8.210 nan 0.000 0.458 122 Y N 5.170 125.499 120.300 0.048 0.000 2.376 122 Y HA 0.321 5.025 4.550 0.256 0.000 0.325 122 Y C 0.540 176.448 175.900 0.013 0.000 1.199 122 Y CA -0.593 57.537 58.100 0.050 0.000 1.206 122 Y CB 0.979 39.445 38.460 0.011 0.000 1.229 122 Y HN 0.359 nan 8.280 nan 0.000 0.480 123 K N 2.014 122.539 120.400 0.208 0.000 2.339 123 K HA 0.422 4.899 4.320 0.261 0.000 0.286 123 K C 0.292 176.931 176.600 0.065 0.000 1.050 123 K CA 0.824 57.169 56.287 0.097 0.000 0.956 123 K CB 0.053 32.636 32.500 0.139 0.000 0.990 123 K HN 0.957 nan 8.250 nan 0.000 0.475 124 G N 3.121 111.923 108.800 0.002 0.000 2.782 124 G HA2 -0.248 3.869 3.960 0.261 0.000 0.228 124 G HA3 -0.248 3.869 3.960 0.261 0.000 0.228 124 G C -0.905 173.991 174.900 -0.007 0.000 1.372 124 G CA -0.456 44.643 45.100 -0.002 0.000 0.862 124 G HN 0.656 nan 8.290 nan 0.000 0.547 125 K N 0.949 121.339 120.400 -0.017 0.000 2.285 125 K HA 0.414 4.891 4.320 0.261 0.000 0.286 125 K C -0.273 176.295 176.600 -0.053 0.000 1.072 125 K CA -0.334 55.934 56.287 -0.032 0.000 0.913 125 K CB 0.224 32.708 32.500 -0.027 0.000 1.067 125 K HN 0.482 nan 8.250 nan 0.000 0.479 126 R N 4.617 125.064 120.500 -0.087 0.000 2.500 126 R HA 0.255 4.752 4.340 0.261 0.000 0.299 126 R C -0.489 175.711 176.300 -0.167 0.000 1.038 126 R CA -0.720 55.285 56.100 -0.158 0.000 0.903 126 R CB 1.579 31.706 30.300 -0.288 0.000 1.177 126 R HN 0.670 nan 8.270 nan 0.000 0.455 127 R N 0.960 121.380 120.500 -0.134 0.000 2.539 127 R HA 0.340 4.837 4.340 0.261 0.000 0.275 127 R C 0.256 176.475 176.300 -0.134 0.000 1.077 127 R CA -0.254 55.781 56.100 -0.108 0.000 1.097 127 R CB 0.830 31.087 30.300 -0.071 0.000 1.018 127 R HN 0.561 nan 8.270 nan 0.000 0.483 128 A N 2.477 125.244 122.820 -0.087 0.000 2.477 128 A HA 0.202 4.679 4.320 0.261 0.000 0.246 128 A C -0.323 177.198 177.584 -0.105 0.000 1.078 128 A CA -0.052 51.942 52.037 -0.071 0.000 0.770 128 A CB 0.084 19.102 19.000 0.030 0.000 1.011 128 A HN 0.822 nan 8.150 nan 0.000 0.494 129 D N -0.198 120.025 120.400 -0.294 0.000 2.713 129 D HA 0.203 5.000 4.640 0.261 0.000 0.306 129 D C 0.441 176.123 176.300 -1.029 0.000 1.299 129 D CA -0.388 53.224 54.000 -0.646 0.000 0.823 129 D CB 0.221 40.820 40.800 -0.336 0.000 1.353 129 D HN 0.304 nan 8.370 nan 0.000 0.447 130 Q N -0.218 118.894 119.800 -1.146 0.000 2.135 130 Q HA -0.116 4.381 4.340 0.261 0.000 0.204 130 Q C 1.836 177.739 176.000 -0.162 0.000 0.981 130 Q CA 1.802 57.256 55.803 -0.581 0.000 0.856 130 Q CB 0.054 28.657 28.738 -0.226 0.000 0.902 130 Q HN 0.432 nan 8.270 nan 0.000 0.425 131 R N -0.438 119.954 120.500 -0.179 0.000 2.081 131 R HA -0.125 4.372 4.340 0.261 0.000 0.235 131 R C 2.318 178.576 176.300 -0.070 0.000 1.131 131 R CA 1.720 57.765 56.100 -0.091 0.000 0.960 131 R CB -0.310 29.931 30.300 -0.098 0.000 0.856 131 R HN 0.473 nan 8.270 nan 0.000 0.436 132 M N -0.351 119.179 119.600 -0.116 0.000 2.200 132 M HA -0.197 4.440 4.480 0.261 0.000 0.265 132 M C 2.028 178.339 176.300 0.018 0.000 1.066 132 M CA 1.483 56.743 55.300 -0.066 0.000 1.127 132 M CB -0.224 32.279 32.600 -0.163 0.000 1.379 132 M HN 0.106 nan 8.290 nan 0.000 0.420 133 Y N 1.389 121.633 120.300 -0.092 0.000 2.070 133 Y HA -0.271 4.435 4.550 0.260 0.000 0.280 133 Y C 1.850 177.763 175.900 0.022 0.000 1.148 133 Y CA 2.400 60.492 58.100 -0.014 0.000 1.125 133 Y CB -0.713 37.760 38.460 0.022 0.000 0.975 133 Y HN 0.325 nan 8.280 nan 0.000 0.492 134 E N 0.013 120.037 120.200 -0.294 0.000 2.085 134 E HA -0.265 4.242 4.350 0.261 0.000 0.194 134 E C 2.255 178.809 176.600 -0.077 0.000 0.994 134 E CA 1.526 57.802 56.400 -0.207 0.000 0.801 134 E CB -0.209 29.509 29.700 0.030 0.000 0.743 134 E HN 0.657 nan 8.360 nan 0.000 0.453 135 E N 0.458 120.629 120.200 -0.048 0.000 2.031 135 E HA -0.187 4.320 4.350 0.261 0.000 0.193 135 E C 2.138 178.703 176.600 -0.060 0.000 0.994 135 E CA 0.815 57.208 56.400 -0.012 0.000 0.800 135 E CB 0.006 29.738 29.700 0.053 0.000 0.752 135 E HN 0.200 nan 8.360 nan 0.000 0.447 136 L N -0.172 121.017 121.223 -0.058 0.000 2.131 136 L HA -0.185 4.312 4.340 0.261 0.000 0.210 136 L C 2.427 179.160 176.870 -0.228 0.000 1.092 136 L CA 1.041 55.828 54.840 -0.089 0.000 0.759 136 L CB -0.385 41.680 42.059 0.011 0.000 0.903 136 L HN 0.255 nan 8.230 nan 0.000 0.435 137 Y N -0.977 119.025 120.300 -0.495 0.000 2.231 137 Y HA -0.199 4.507 4.550 0.261 0.000 0.294 137 Y C 2.069 177.464 175.900 -0.842 0.000 1.120 137 Y CA 1.533 59.163 58.100 -0.783 0.000 1.141 137 Y CB 0.022 37.734 38.460 -1.246 0.000 1.022 137 Y HN 0.008 nan 8.280 nan 0.000 0.523 138 Y N -1.509 118.687 120.300 -0.174 0.000 2.522 138 Y HA 0.097 4.804 4.550 0.262 0.000 0.277 138 Y C 1.846 177.620 175.900 -0.210 0.000 1.104 138 Y CA 0.477 58.463 58.100 -0.190 0.000 1.260 138 Y CB -0.178 38.220 38.460 -0.102 0.000 1.151 138 Y HN 0.047 nan 8.280 nan 0.000 0.539 139 N N -0.346 118.336 118.700 -0.029 0.000 2.388 139 N HA 0.146 5.043 4.740 0.261 0.000 0.176 139 N C 0.535 175.972 175.510 -0.122 0.000 1.062 139 N CA 0.593 53.605 53.050 -0.064 0.000 0.895 139 N CB 0.394 38.861 38.487 -0.033 0.000 1.018 139 N HN 0.257 nan 8.380 nan 0.000 0.456 140 L N 1.042 122.163 121.223 -0.169 0.000 3.034 140 L HA 0.269 4.766 4.340 0.261 0.000 0.245 140 L C -0.296 176.403 176.870 -0.285 0.000 1.295 140 L CA -0.251 54.472 54.840 -0.196 0.000 1.068 140 L CB -0.177 41.784 42.059 -0.163 0.000 1.426 140 L HN -0.156 nan 8.230 nan 0.000 0.531 141 S N 0.906 116.418 115.700 -0.315 0.000 3.386 141 S HA -0.098 4.529 4.470 0.261 0.000 0.403 141 S C -2.015 172.239 174.600 -0.577 0.000 0.893 141 S CA -0.253 57.707 58.200 -0.399 0.000 1.336 141 S CB -1.336 61.652 63.200 -0.353 0.000 0.925 141 S HN 0.367 nan 8.310 nan 0.000 0.589 142 P HA 0.431 nan 4.420 nan 0.000 0.274 142 P C -0.090 176.898 177.300 -0.520 0.000 1.246 142 P CA -0.412 62.357 63.100 -0.553 0.000 0.795 142 P CB 0.435 31.837 31.700 -0.498 0.000 1.006 143 F N -0.220 119.424 119.950 -0.511 0.000 2.397 143 F HA 0.446 5.127 4.527 0.258 0.000 0.331 143 F C 1.594 177.159 175.800 -0.392 0.000 1.090 143 F CA -0.507 57.077 58.000 -0.693 0.000 1.065 143 F CB 0.958 39.057 39.000 -1.502 0.000 1.184 143 F HN 0.148 nan 8.300 nan 0.000 0.499 144 R N 0.439 120.799 120.500 -0.234 0.000 2.459 144 R HA 0.499 4.996 4.340 0.261 0.000 0.281 144 R C 0.144 176.342 176.300 -0.170 0.000 1.050 144 R CA -0.522 55.245 56.100 -0.555 0.000 1.055 144 R CB 0.928 30.791 30.300 -0.728 0.000 1.045 144 R HN 0.885 nan 8.270 nan 0.000 0.495 145 G N 2.599 111.299 108.800 -0.167 0.000 2.605 145 G HA2 0.010 4.127 3.960 0.261 0.000 0.301 145 G HA3 0.010 4.127 3.960 0.261 0.000 0.301 145 G C -0.226 174.569 174.900 -0.174 0.000 0.881 145 G CA -0.363 44.694 45.100 -0.071 0.000 1.553 145 G HN 0.808 nan 8.290 nan 0.000 0.483 146 D N 0.623 120.938 120.400 -0.143 0.000 2.479 146 D HA 0.038 4.835 4.640 0.261 0.000 0.218 146 D C 0.851 177.045 176.300 -0.176 0.000 1.177 146 D CA -0.801 53.121 54.000 -0.130 0.000 0.830 146 D CB -0.031 40.756 40.800 -0.022 0.000 1.014 146 D HN 0.214 nan 8.370 nan 0.000 0.503 147 N N -0.629 117.831 118.700 -0.400 0.000 2.850 147 N HA -0.080 4.816 4.740 0.261 0.000 0.249 147 N C 0.222 175.609 175.510 -0.206 0.000 1.060 147 N CA 1.250 54.025 53.050 -0.457 0.000 0.825 147 N CB -1.395 37.022 38.487 -0.118 0.000 1.132 147 N HN 0.545 nan 8.380 nan 0.000 0.564 148 G N -1.587 107.070 108.800 -0.239 0.000 2.453 148 G HA2 0.561 4.678 3.960 0.261 0.000 0.323 148 G HA3 0.561 4.678 3.960 0.261 0.000 0.323 148 G C -0.870 173.917 174.900 -0.189 0.000 1.198 148 G CA -0.648 44.393 45.100 -0.098 0.000 0.959 148 G HN 0.143 nan 8.290 nan 0.000 0.482 149 W N -0.020 121.259 121.300 -0.035 0.000 2.365 149 W HA 0.574 5.387 4.660 0.254 0.000 0.316 149 W C -0.071 176.251 176.519 -0.328 0.000 1.164 149 W CA 0.089 57.457 57.345 0.037 0.000 1.204 149 W CB 1.273 30.799 29.460 0.109 0.000 1.213 149 W HN 0.471 nan 8.180 nan 0.000 0.539 150 H N 0.413 119.624 119.070 0.235 0.000 2.679 150 H HA 0.483 5.195 4.556 0.259 0.000 0.360 150 H C -0.492 174.848 175.328 0.020 0.000 1.105 150 H CA -0.873 55.137 56.048 -0.063 0.000 1.196 150 H CB 1.631 30.892 29.762 -0.836 0.000 1.636 150 H HN 0.080 nan 8.280 nan 0.000 0.531 151 T N 2.293 116.961 114.554 0.191 0.000 2.794 151 T HA 0.514 5.020 4.350 0.261 0.000 0.280 151 T C -0.308 174.549 174.700 0.261 0.000 0.987 151 T CA -0.875 61.357 62.100 0.221 0.000 0.993 151 T CB 1.048 70.023 68.868 0.178 0.000 0.939 151 T HN 0.447 nan 8.240 nan 0.000 0.449 152 R N 2.868 123.538 120.500 0.283 0.000 2.502 152 R HA 0.319 4.816 4.340 0.261 0.000 0.298 152 R C -0.818 175.601 176.300 0.199 0.000 1.018 152 R CA -0.617 55.657 56.100 0.290 0.000 0.899 152 R CB 0.500 31.049 30.300 0.415 0.000 1.181 152 R HN 0.497 nan 8.270 nan 0.000 0.444 153 N N 4.812 123.596 118.700 0.140 0.000 2.452 153 N HA 0.024 4.920 4.740 0.261 0.000 0.266 153 N C 0.098 175.656 175.510 0.079 0.000 1.209 153 N CA 0.252 53.360 53.050 0.098 0.000 0.929 153 N CB 0.712 39.235 38.487 0.060 0.000 1.063 153 N HN 0.812 nan 8.380 nan 0.000 0.472 154 L N 2.576 123.854 121.223 0.092 0.000 2.529 154 L HA 0.279 4.776 4.340 0.261 0.000 0.223 154 L C 1.318 178.204 176.870 0.027 0.000 1.113 154 L CA 0.277 55.169 54.840 0.086 0.000 0.861 154 L CB -0.658 41.490 42.059 0.148 0.000 1.012 154 L HN 0.814 nan 8.230 nan 0.000 0.461 155 G N -1.225 107.564 108.800 -0.019 0.000 2.746 155 G HA2 -0.275 3.842 3.960 0.261 0.000 0.685 155 G HA3 -0.275 3.842 3.960 0.261 0.000 0.685 155 G C -0.323 174.551 174.900 -0.044 0.000 1.350 155 G CA -0.370 44.618 45.100 -0.188 0.000 0.837 155 G HN 0.175 nan 8.290 nan 0.000 0.564 156 Y N -1.799 118.520 120.300 0.031 0.000 4.032 156 Y HA -0.070 4.634 4.550 0.257 0.000 0.230 156 Y C 2.317 178.248 175.900 0.051 0.000 1.202 156 Y CA 2.261 60.384 58.100 0.039 0.000 1.878 156 Y CB -1.662 36.822 38.460 0.041 0.000 1.586 156 Y HN 2.774 nan 8.280 nan 0.000 0.673 157 G N -0.797 108.088 108.800 0.141 0.000 2.153 157 G HA2 -0.275 3.842 3.960 0.261 0.000 0.252 157 G HA3 -0.275 3.842 3.960 0.261 0.000 0.252 157 G C -0.132 174.846 174.900 0.130 0.000 0.994 157 G CA 0.345 45.514 45.100 0.116 0.000 0.698 157 G HN 0.534 nan 8.290 nan 0.000 0.521 158 L N -0.527 120.787 121.223 0.151 0.000 2.354 158 L HA 0.776 5.273 4.340 0.261 0.000 0.264 158 L C 0.275 177.236 176.870 0.151 0.000 1.008 158 L CA -1.184 53.754 54.840 0.164 0.000 0.819 158 L CB 2.234 44.416 42.059 0.206 0.000 1.339 158 L HN 0.320 nan 8.230 nan 0.000 0.420 159 K N -0.016 120.481 120.400 0.162 0.000 2.444 159 K HA 0.804 5.281 4.320 0.261 0.000 0.252 159 K C -1.175 175.551 176.600 0.210 0.000 0.993 159 K CA -0.729 55.658 56.287 0.166 0.000 0.847 159 K CB 2.266 34.849 32.500 0.138 0.000 1.340 159 K HN 0.396 nan 8.250 nan 0.000 0.446 160 S N 0.161 116.004 115.700 0.237 0.000 2.568 160 S HA 0.522 5.149 4.470 0.261 0.000 0.293 160 S C -1.453 173.342 174.600 0.325 0.000 1.089 160 S CA -0.903 57.477 58.200 0.300 0.000 0.945 160 S CB 1.353 64.756 63.200 0.339 0.000 1.077 160 S HN 0.655 nan 8.310 nan 0.000 0.485 161 R N 2.136 122.871 120.500 0.391 0.000 2.512 161 R HA 0.546 5.042 4.340 0.261 0.000 0.291 161 R C -0.717 175.947 176.300 0.607 0.000 1.097 161 R CA -0.337 56.043 56.100 0.465 0.000 0.940 161 R CB 1.069 31.586 30.300 0.362 0.000 1.198 161 R HN 0.823 nan 8.270 nan 0.000 0.429 162 G N 2.415 111.539 108.800 0.539 0.000 2.680 162 G HA2 0.662 4.779 3.960 0.261 0.000 0.290 162 G HA3 0.662 4.779 3.960 0.261 0.000 0.290 162 G C -2.083 172.637 174.900 -0.300 0.000 1.355 162 G CA -0.527 44.589 45.100 0.027 0.000 0.903 162 G HN 0.407 nan 8.290 nan 0.000 0.474 163 F N -0.130 119.217 119.950 -1.005 0.000 2.613 163 F HA 0.857 5.539 4.527 0.259 0.000 0.310 163 F C -0.774 174.548 175.800 -0.797 0.000 1.085 163 F CA -1.223 56.185 58.000 -0.985 0.000 0.945 163 F CB 2.498 40.572 39.000 -1.544 0.000 1.298 163 F HN 0.589 nan 8.300 nan 0.000 0.455 164 M N 5.611 124.496 119.600 -1.193 0.000 2.325 164 M HA 0.264 4.901 4.480 0.261 0.000 0.285 164 M C -1.695 174.035 176.300 -0.951 0.000 1.119 164 M CA -0.647 54.174 55.300 -0.798 0.000 0.959 164 M CB 1.446 33.758 32.600 -0.480 0.000 1.737 164 M HN 0.813 nan 8.290 nan 0.000 0.486 165 N N 2.078 120.411 118.700 -0.612 0.000 2.322 165 N HA 0.276 5.173 4.740 0.261 0.000 0.270 165 N C 0.161 175.506 175.510 -0.276 0.000 1.286 165 N CA 0.074 52.857 53.050 -0.446 0.000 0.948 165 N CB 0.345 38.712 38.487 -0.200 0.000 1.164 165 N HN 0.669 nan 8.380 nan 0.000 0.551 166 S N -3.130 112.435 115.700 -0.226 0.000 2.539 166 S HA 0.152 4.779 4.470 0.261 0.000 0.221 166 S C 0.468 174.893 174.600 -0.292 0.000 0.987 166 S CA -0.424 57.640 58.200 -0.226 0.000 0.929 166 S CB -0.731 62.331 63.200 -0.230 0.000 0.832 166 S HN 0.770 nan 8.310 nan 0.000 0.492 167 S N 0.214 115.788 115.700 -0.210 0.000 2.722 167 S HA 0.734 5.361 4.470 0.261 0.000 0.292 167 S C 1.428 176.012 174.600 -0.027 0.000 1.135 167 S CA -0.209 57.855 58.200 -0.226 0.000 1.003 167 S CB 0.772 63.868 63.200 -0.173 0.000 1.067 167 S HN 0.200 nan 8.310 nan 0.000 0.546 168 G N -0.247 108.580 108.800 0.045 0.000 2.491 168 G HA2 -0.143 3.974 3.960 0.261 0.000 0.218 168 G HA3 -0.143 3.974 3.960 0.261 0.000 0.218 168 G C 0.547 175.584 174.900 0.228 0.000 1.180 168 G CA 0.453 45.686 45.100 0.222 0.000 0.774 168 G HN 0.911 nan 8.290 nan 0.000 0.562 169 H N 1.414 120.517 119.070 0.054 0.000 3.356 169 H HA 0.453 5.166 4.556 0.261 0.000 0.260 169 H C 0.584 175.916 175.328 0.008 0.000 1.570 169 H CA -0.582 55.483 56.048 0.028 0.000 1.547 169 H CB 0.060 29.829 29.762 0.011 0.000 1.774 169 H HN 0.366 nan 8.280 nan 0.000 0.542 170 A N 3.214 126.117 122.820 0.137 0.000 2.293 170 A HA 0.528 5.005 4.320 0.261 0.000 0.302 170 A C 0.067 177.657 177.584 0.011 0.000 1.119 170 A CA -0.672 51.399 52.037 0.057 0.000 0.823 170 A CB 0.309 19.356 19.000 0.077 0.000 1.097 170 A HN 0.688 nan 8.150 nan 0.000 0.491 171 I N -0.459 120.098 120.570 -0.022 0.000 2.545 171 I HA 0.750 5.076 4.170 0.261 0.000 0.292 171 I C -1.129 174.952 176.117 -0.059 0.000 1.040 171 I CA -0.922 60.365 61.300 -0.022 0.000 1.068 171 I CB 1.965 39.976 38.000 0.019 0.000 1.251 171 I HN 0.425 nan 8.210 nan 0.000 0.424 172 L N 4.712 125.887 121.223 -0.079 0.000 2.372 172 L HA 0.590 5.086 4.340 0.261 0.000 0.274 172 L C -0.849 175.943 176.870 -0.130 0.000 0.988 172 L CA -0.053 54.680 54.840 -0.178 0.000 0.833 172 L CB 1.457 43.410 42.059 -0.177 0.000 1.236 172 L HN 0.876 nan 8.230 nan 0.000 0.410 173 E N 5.629 125.750 120.200 -0.130 0.000 2.145 173 E HA 0.568 5.074 4.350 0.261 0.000 0.270 173 E C -1.425 175.083 176.600 -0.152 0.000 0.906 173 E CA -0.477 55.887 56.400 -0.061 0.000 0.761 173 E CB 1.151 30.952 29.700 0.169 0.000 1.116 173 E HN 0.692 nan 8.360 nan 0.000 0.408 174 I N 3.745 124.224 120.570 -0.151 0.000 2.608 174 I HA 0.337 4.664 4.170 0.261 0.000 0.295 174 I C -0.626 175.418 176.117 -0.122 0.000 1.049 174 I CA -0.909 60.362 61.300 -0.048 0.000 1.063 174 I CB 1.899 39.909 38.000 0.017 0.000 1.248 174 I HN 0.502 nan 8.210 nan 0.000 0.424 175 H N 5.029 124.236 119.070 0.229 0.000 2.658 175 H HA 0.417 5.125 4.556 0.254 0.000 0.337 175 H C -1.137 174.321 175.328 0.217 0.000 1.009 175 H CA -0.556 55.606 56.048 0.190 0.000 1.231 175 H CB 2.583 32.436 29.762 0.151 0.000 1.508 175 H HN 0.165 nan 8.280 nan 0.000 0.517 176 V N 3.841 123.950 119.914 0.325 0.000 2.328 176 V HA 0.254 4.531 4.120 0.261 0.000 0.278 176 V C 0.240 176.496 176.094 0.270 0.000 1.021 176 V CA -0.455 62.045 62.300 0.333 0.000 0.838 176 V CB 1.089 33.194 31.823 0.470 0.000 0.999 176 V HN 0.857 nan 8.190 nan 0.000 0.447 177 S N 4.428 120.262 115.700 0.223 0.000 2.671 177 S HA 0.652 5.279 4.470 0.261 0.000 0.299 177 S C -0.688 174.005 174.600 0.154 0.000 1.116 177 S CA -1.161 57.141 58.200 0.169 0.000 0.912 177 S CB 1.872 65.146 63.200 0.123 0.000 1.130 177 S HN 0.504 nan 8.310 nan 0.000 0.501 178 K N 0.866 121.341 120.400 0.126 0.000 2.382 178 K HA 0.496 4.973 4.320 0.261 0.000 0.275 178 K C 0.556 177.210 176.600 0.089 0.000 1.009 178 K CA -0.109 56.242 56.287 0.107 0.000 0.970 178 K CB 0.772 33.322 32.500 0.083 0.000 0.934 178 K HN 0.750 nan 8.250 nan 0.000 0.479 179 A N 0.000 122.872 122.820 0.086 0.000 2.254 179 A HA 0.000 4.477 4.320 0.261 0.000 0.244 179 A CA 0.000 52.079 52.037 0.070 0.000 0.836 179 A CB 0.000 19.042 19.000 0.069 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486