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 2x7l_1_I DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPSS VSEPVGGTVT IKcQASQSIS SWLSWYQQKP GQPPKLLIYD DATA SEQUENCE ASNLASGVPS RFMGSGSGTE YTLTISGVQR EDAATYYcLG GYPAASYRTA DATA SEQUENCE FGGGTELEII RTVAAPSVFI FPPSDEQLKS GTASVVcLLN NFYPREAKVQ DATA SEQUENCE WKVDNALQSG NSQESVTEQD SKDSTYSLSS TLTLSKADYE KHKVYAcEVT DATA SEQUENCE HQGLSSPVTK SFNRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.437 56.400 0.062 0.000 0.976 1 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2 L N 2.595 123.843 121.223 0.042 0.000 2.439 2 L HA 0.569 4.909 4.340 0.000 0.000 0.269 2 L C -0.674 176.161 176.870 -0.057 0.000 1.179 2 L CA -0.236 54.551 54.840 -0.089 0.000 0.828 2 L CB 1.410 43.366 42.059 -0.171 0.000 1.106 2 L HN 0.114 nan 8.230 nan 0.000 0.467 3 V N 5.572 125.443 119.914 -0.071 0.000 2.789 3 V HA 0.469 4.589 4.120 0.000 0.000 0.311 3 V C -0.180 175.899 176.094 -0.025 0.000 1.073 3 V CA -0.793 61.491 62.300 -0.026 0.000 0.921 3 V CB 2.222 34.044 31.823 -0.001 0.000 1.009 3 V HN 0.711 nan 8.190 nan 0.000 0.426 4 M N 2.744 122.345 119.600 0.003 0.000 2.227 4 M HA 0.443 4.923 4.480 0.000 0.000 0.335 4 M C -0.243 176.089 176.300 0.053 0.000 1.053 4 M CA -0.337 54.972 55.300 0.016 0.000 0.973 4 M CB 1.284 33.881 32.600 -0.004 0.000 1.623 4 M HN 0.526 nan 8.290 nan 0.000 0.434 5 T N 2.868 117.461 114.554 0.066 0.000 3.042 5 T HA 0.317 4.667 4.350 0.000 0.000 0.356 5 T C -0.029 174.734 174.700 0.105 0.000 1.233 5 T CA -0.349 61.797 62.100 0.078 0.000 1.038 5 T CB 0.247 69.153 68.868 0.064 0.000 1.089 5 T HN 0.561 nan 8.240 nan 0.000 0.531 6 Q N 3.062 122.929 119.800 0.112 0.000 2.294 6 Q HA 0.461 4.801 4.340 0.000 0.000 0.257 6 Q C -0.304 175.765 176.000 0.116 0.000 0.955 6 Q CA -0.378 55.510 55.803 0.143 0.000 0.936 6 Q CB 0.463 29.288 28.738 0.144 0.000 1.188 6 Q HN 0.651 nan 8.270 nan 0.000 0.420 7 T N 2.568 117.197 114.554 0.126 0.000 2.921 7 T HA 0.660 5.010 4.350 0.000 0.000 0.297 7 T C -2.731 172.016 174.700 0.079 0.000 1.013 7 T CA -1.791 60.361 62.100 0.087 0.000 0.990 7 T CB 1.735 70.646 68.868 0.071 0.000 1.023 7 T HN 0.413 nan 8.240 nan 0.000 0.447 8 P HA 0.419 nan 4.420 nan 0.000 0.297 8 P C 0.621 177.946 177.300 0.041 0.000 1.307 8 P CA -0.577 62.547 63.100 0.040 0.000 0.773 8 P CB 0.891 32.605 31.700 0.024 0.000 1.265 9 S N -1.425 114.295 115.700 0.033 0.000 2.371 9 S HA 0.017 4.487 4.470 0.000 0.000 0.224 9 S C 1.142 175.758 174.600 0.026 0.000 1.029 9 S CA 0.915 59.132 58.200 0.028 0.000 0.978 9 S CB -0.286 62.929 63.200 0.027 0.000 0.833 9 S HN 0.661 nan 8.310 nan 0.000 0.466 10 S N -0.483 115.234 115.700 0.028 0.000 2.595 10 S HA 0.713 5.183 4.470 0.000 0.000 0.281 10 S C -1.574 173.042 174.600 0.027 0.000 1.117 10 S CA -0.598 57.621 58.200 0.033 0.000 0.873 10 S CB 2.037 65.257 63.200 0.034 0.000 1.108 10 S HN 0.152 nan 8.310 nan 0.000 0.477 11 V N 2.450 122.383 119.914 0.032 0.000 2.852 11 V HA 0.721 4.841 4.120 0.000 0.000 0.300 11 V C -1.382 174.731 176.094 0.033 0.000 1.205 11 V CA -0.262 62.049 62.300 0.018 0.000 0.940 11 V CB 2.019 33.835 31.823 -0.010 0.000 1.047 11 V HN 0.985 nan 8.190 nan 0.000 0.429 12 S N 4.899 120.619 115.700 0.034 0.000 2.501 12 S HA 0.913 5.383 4.470 0.000 0.000 0.301 12 S C -0.901 173.717 174.600 0.030 0.000 1.096 12 S CA -0.635 57.599 58.200 0.056 0.000 1.063 12 S CB 1.823 65.069 63.200 0.077 0.000 1.042 12 S HN 0.924 nan 8.310 nan 0.000 0.494 13 E N 1.791 122.007 120.200 0.027 0.000 2.381 13 E HA 0.423 4.773 4.350 0.000 0.000 0.286 13 E C -3.015 173.577 176.600 -0.013 0.000 0.960 13 E CA -1.601 54.797 56.400 -0.004 0.000 0.793 13 E CB 1.771 31.451 29.700 -0.034 0.000 1.225 13 E HN 0.292 nan 8.360 nan 0.000 0.420 14 P HA 0.111 nan 4.420 nan 0.000 0.274 14 P C -0.272 176.997 177.300 -0.051 0.000 1.256 14 P CA -0.448 62.629 63.100 -0.039 0.000 0.795 14 P CB 0.574 32.256 31.700 -0.030 0.000 1.038 15 V N 0.774 120.653 119.914 -0.059 0.000 2.585 15 V HA 0.299 4.419 4.120 0.000 0.000 0.296 15 V C 1.778 177.841 176.094 -0.052 0.000 1.035 15 V CA 1.970 64.236 62.300 -0.057 0.000 1.084 15 V CB -0.449 31.340 31.823 -0.056 0.000 0.953 15 V HN 1.100 nan 8.190 nan 0.000 0.483 16 G N 3.932 112.698 108.800 -0.058 0.000 2.345 16 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 16 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 16 G C 0.733 175.593 174.900 -0.067 0.000 1.058 16 G CA 0.065 45.130 45.100 -0.058 0.000 0.632 16 G HN 1.437 nan 8.290 nan 0.000 0.508 17 G N 0.660 109.422 108.800 -0.064 0.000 2.562 17 G HA2 0.498 4.458 3.960 0.000 0.000 0.233 17 G HA3 0.498 4.458 3.960 0.000 0.000 0.233 17 G C 0.454 175.299 174.900 -0.092 0.000 1.266 17 G CA 1.604 46.664 45.100 -0.067 0.000 0.852 17 G HN 1.602 nan 8.290 nan 0.000 0.581 18 T N -1.217 113.280 114.554 -0.095 0.000 2.823 18 T HA 0.586 4.936 4.350 0.000 0.000 0.279 18 T C -0.271 174.349 174.700 -0.132 0.000 0.998 18 T CA -0.772 61.253 62.100 -0.125 0.000 0.994 18 T CB 1.531 70.326 68.868 -0.121 0.000 0.960 18 T HN 0.491 nan 8.240 nan 0.000 0.448 19 V N 3.704 123.511 119.914 -0.179 0.000 2.667 19 V HA 0.765 4.885 4.120 0.000 0.000 0.308 19 V C 0.383 176.352 176.094 -0.207 0.000 1.048 19 V CA -0.962 61.227 62.300 -0.185 0.000 0.928 19 V CB 1.835 33.530 31.823 -0.214 0.000 1.004 19 V HN 1.165 nan 8.190 nan 0.000 0.444 20 T N 1.213 115.665 114.554 -0.170 0.000 2.930 20 T HA 0.756 5.106 4.350 0.000 0.000 0.313 20 T C -0.916 173.702 174.700 -0.137 0.000 1.019 20 T CA -0.346 61.657 62.100 -0.163 0.000 1.004 20 T CB 0.652 69.453 68.868 -0.111 0.000 0.987 20 T HN 0.288 nan 8.240 nan 0.000 0.456 21 I N 2.608 123.059 120.570 -0.198 0.000 2.377 21 I HA 0.538 4.708 4.170 0.000 0.000 0.293 21 I C 0.172 176.314 176.117 0.041 0.000 0.987 21 I CA -0.741 60.510 61.300 -0.082 0.000 1.185 21 I CB 1.561 39.529 38.000 -0.053 0.000 1.341 21 I HN 0.458 nan 8.210 nan 0.000 0.455 22 K N 5.438 125.947 120.400 0.181 0.000 2.221 22 K HA 0.589 4.909 4.320 0.000 0.000 0.258 22 K C -1.805 175.005 176.600 0.349 0.000 0.944 22 K CA -0.334 56.106 56.287 0.256 0.000 0.823 22 K CB 1.744 34.325 32.500 0.135 0.000 1.113 22 K HN 0.727 nan 8.250 nan 0.000 0.431 23 c N 3.365 122.213 118.600 0.413 0.000 2.369 23 c HA 0.318 4.888 4.570 0.000 0.000 0.322 23 c C -0.488 173.763 174.090 0.269 0.000 1.258 23 c CA -0.632 55.872 56.329 0.291 0.000 1.487 23 c CB 1.077 43.682 42.510 0.157 0.000 2.165 23 c HN 0.800 nan 8.230 nan 0.000 0.483 24 Q N 2.662 122.566 119.800 0.173 0.000 2.431 24 Q HA 0.607 4.947 4.340 0.000 0.000 0.249 24 Q C -0.164 175.902 176.000 0.110 0.000 1.025 24 Q CA -0.033 55.853 55.803 0.138 0.000 0.835 24 Q CB 0.995 29.786 28.738 0.090 0.000 1.207 24 Q HN 0.859 nan 8.270 nan 0.000 0.490 25 A N 2.816 125.729 122.820 0.154 0.000 2.511 25 A HA 0.217 4.537 4.320 0.000 0.000 0.242 25 A C 0.954 178.551 177.584 0.021 0.000 1.069 25 A CA 0.550 52.639 52.037 0.087 0.000 0.763 25 A CB 0.425 19.542 19.000 0.195 0.000 1.001 25 A HN 0.856 nan 8.150 nan 0.000 0.498 26 S N 1.182 116.855 115.700 -0.044 0.000 2.528 26 S HA 0.134 4.604 4.470 0.000 0.000 0.219 26 S C 0.757 175.308 174.600 -0.082 0.000 0.985 26 S CA 1.076 59.245 58.200 -0.051 0.000 0.914 26 S CB -0.196 62.971 63.200 -0.054 0.000 0.776 26 S HN 0.817 nan 8.310 nan 0.000 0.526 27 Q N -0.739 118.969 119.800 -0.152 0.000 2.893 27 Q HA 0.441 4.781 4.340 0.000 0.000 0.331 27 Q C 1.102 177.059 176.000 -0.071 0.000 0.893 27 Q CA 0.108 55.817 55.803 -0.158 0.000 0.783 27 Q CB 1.153 29.649 28.738 -0.404 0.000 1.440 27 Q HN 0.210 nan 8.270 nan 0.000 0.508 28 S N 0.483 116.211 115.700 0.046 0.000 2.490 28 S HA -0.244 4.226 4.470 0.000 0.000 0.243 28 S C 0.568 175.270 174.600 0.171 0.000 1.052 28 S CA 1.513 59.800 58.200 0.146 0.000 1.254 28 S CB -0.846 62.496 63.200 0.238 0.000 1.191 28 S HN 0.658 nan 8.310 nan 0.000 0.422 29 I N 1.430 122.165 120.570 0.275 0.000 8.240 29 I HA -0.225 3.945 4.170 0.000 0.000 0.126 29 I C 0.930 177.168 176.117 0.203 0.000 1.791 29 I CA 0.088 61.577 61.300 0.314 0.000 2.143 29 I CB -1.487 36.611 38.000 0.164 0.000 3.682 29 I HN 0.469 nan 8.210 nan 0.000 0.201 30 S N 3.340 119.034 115.700 -0.010 0.000 2.303 30 S HA 0.019 4.489 4.470 0.000 0.000 0.170 30 S C 1.237 175.848 174.600 0.017 0.000 1.226 30 S CA 0.822 58.965 58.200 -0.095 0.000 1.750 30 S CB 0.022 63.008 63.200 -0.357 0.000 0.714 30 S HN 0.730 nan 8.310 nan 0.000 0.383 31 S N 0.276 115.918 115.700 -0.096 0.000 2.614 31 S HA 0.185 4.655 4.470 0.000 0.000 0.230 31 S C -0.059 174.649 174.600 0.181 0.000 0.952 31 S CA -0.362 57.865 58.200 0.045 0.000 0.949 31 S CB -0.381 62.822 63.200 0.005 0.000 0.786 31 S HN 0.465 nan 8.310 nan 0.000 0.478 32 W N 2.162 123.481 121.300 0.031 0.000 2.785 32 W HA 0.290 4.950 4.660 -0.000 0.000 0.396 32 W C -0.017 176.442 176.519 -0.101 0.000 0.946 32 W CA -0.460 56.898 57.345 0.022 0.000 2.096 32 W CB -0.163 29.343 29.460 0.076 0.000 0.812 32 W HN 0.213 nan 8.180 nan 0.000 0.674 33 L N 0.920 122.197 121.223 0.089 0.000 2.455 33 L HA 0.499 4.839 4.340 0.000 0.000 0.264 33 L C -0.387 176.421 176.870 -0.103 0.000 0.968 33 L CA -0.305 54.433 54.840 -0.170 0.000 0.827 33 L CB 1.760 43.495 42.059 -0.540 0.000 1.317 33 L HN -0.210 nan 8.230 nan 0.000 0.407 34 S N 1.580 117.153 115.700 -0.211 0.000 2.546 34 S HA 0.668 5.138 4.470 0.000 0.000 0.274 34 S C -1.709 172.608 174.600 -0.472 0.000 1.121 34 S CA -0.695 57.374 58.200 -0.218 0.000 0.887 34 S CB 1.068 64.209 63.200 -0.099 0.000 1.094 34 S HN 0.553 nan 8.310 nan 0.000 0.474 35 W N 1.185 122.276 121.300 -0.347 0.000 2.529 35 W HA 0.668 5.328 4.660 0.000 0.000 0.321 35 W C -1.253 174.975 176.519 -0.485 0.000 1.047 35 W CA -0.515 56.695 57.345 -0.226 0.000 1.216 35 W CB 1.118 30.580 29.460 0.004 0.000 1.357 35 W HN 0.658 nan 8.180 nan 0.000 0.489 36 Y N 1.293 121.867 120.300 0.457 0.000 2.425 36 Y HA 0.319 4.869 4.550 -0.000 0.000 0.344 36 Y C -0.042 175.970 175.900 0.186 0.000 0.969 36 Y CA -1.434 56.828 58.100 0.270 0.000 1.052 36 Y CB 1.833 40.414 38.460 0.201 0.000 1.215 36 Y HN 0.300 nan 8.280 nan 0.000 0.451 37 Q N 3.378 123.222 119.800 0.073 0.000 2.271 37 Q HA 0.324 4.664 4.340 0.000 0.000 0.258 37 Q C -1.277 174.636 176.000 -0.145 0.000 0.936 37 Q CA -0.731 54.843 55.803 -0.381 0.000 0.909 37 Q CB 1.575 30.056 28.738 -0.429 0.000 1.253 37 Q HN 0.817 nan 8.270 nan 0.000 0.440 38 Q N 4.251 123.964 119.800 -0.145 0.000 2.397 38 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 38 Q C -1.368 174.610 176.000 -0.036 0.000 1.002 38 Q CA -0.436 55.349 55.803 -0.030 0.000 0.716 38 Q CB 1.237 30.012 28.738 0.062 0.000 1.258 38 Q HN 0.556 nan 8.270 nan 0.000 0.477 39 K N 3.687 124.064 120.400 -0.040 0.000 2.258 39 K HA 0.303 4.623 4.320 0.000 0.000 0.264 39 K C -2.221 174.378 176.600 -0.003 0.000 1.007 39 K CA -1.440 54.837 56.287 -0.017 0.000 0.941 39 K CB 0.501 32.991 32.500 -0.016 0.000 0.966 39 K HN 0.446 nan 8.250 nan 0.000 0.480 40 P HA -0.038 nan 4.420 nan 0.000 0.268 40 P C -0.022 177.278 177.300 0.000 0.000 1.205 40 P CA 0.226 63.334 63.100 0.013 0.000 0.771 40 P CB 0.452 32.167 31.700 0.024 0.000 0.858 41 G N 1.616 110.413 108.800 -0.005 0.000 2.372 41 G HA2 -0.238 3.722 3.960 0.000 0.000 0.297 41 G HA3 -0.238 3.722 3.960 0.000 0.000 0.297 41 G C -0.272 174.616 174.900 -0.020 0.000 1.005 41 G CA 0.106 45.198 45.100 -0.014 0.000 1.173 41 G HN 0.770 nan 8.290 nan 0.000 0.511 42 Q N -0.630 119.152 119.800 -0.029 0.000 2.479 42 Q HA 0.395 4.735 4.340 0.000 0.000 0.276 42 Q C -2.755 173.214 176.000 -0.051 0.000 0.989 42 Q CA -1.599 54.184 55.803 -0.033 0.000 0.864 42 Q CB 2.933 31.656 28.738 -0.025 0.000 1.444 42 Q HN 0.244 nan 8.270 nan 0.000 0.388 43 P HA 0.304 nan 4.420 nan 0.000 0.279 43 P C -2.596 174.661 177.300 -0.071 0.000 1.239 43 P CA -1.229 61.825 63.100 -0.078 0.000 0.789 43 P CB -0.011 31.648 31.700 -0.068 0.000 0.933 44 P HA 0.066 nan 4.420 nan 0.000 0.267 44 P C -0.062 177.253 177.300 0.024 0.000 1.201 44 P CA 0.403 63.469 63.100 -0.056 0.000 0.775 44 P CB 0.356 31.956 31.700 -0.167 0.000 0.854 45 K N 2.362 122.822 120.400 0.101 0.000 2.292 45 K HA 0.357 4.677 4.320 0.000 0.000 0.257 45 K C -0.784 175.973 176.600 0.261 0.000 0.940 45 K CA -1.019 55.340 56.287 0.120 0.000 0.811 45 K CB 1.114 33.626 32.500 0.021 0.000 1.120 45 K HN 0.403 nan 8.250 nan 0.000 0.428 46 L N 5.578 126.977 121.223 0.293 0.000 2.410 46 L HA 0.129 4.469 4.340 0.000 0.000 0.273 46 L C 0.469 177.358 176.870 0.031 0.000 1.152 46 L CA 0.255 55.206 54.840 0.184 0.000 0.855 46 L CB 0.407 42.606 42.059 0.233 0.000 1.129 46 L HN 0.738 nan 8.230 nan 0.000 0.463 47 L N 5.299 126.496 121.223 -0.043 0.000 2.453 47 L HA 0.320 4.660 4.340 0.000 0.000 0.190 47 L C -0.065 176.827 176.870 0.038 0.000 1.093 47 L CA -0.160 54.640 54.840 -0.067 0.000 0.834 47 L CB -0.028 41.947 42.059 -0.140 0.000 1.090 47 L HN 0.417 nan 8.230 nan 0.000 0.489 48 I N 0.398 121.014 120.570 0.077 0.000 2.465 48 I HA 0.303 4.473 4.170 0.000 0.000 0.291 48 I C -0.911 175.261 176.117 0.091 0.000 1.014 48 I CA -0.671 60.681 61.300 0.086 0.000 1.093 48 I CB 1.473 39.591 38.000 0.196 0.000 1.267 48 I HN 0.080 nan 8.210 nan 0.000 0.431 49 Y N 2.212 122.550 120.300 0.063 0.000 2.630 49 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 49 Y C 0.178 176.136 175.900 0.097 0.000 1.051 49 Y CA -1.371 56.762 58.100 0.054 0.000 1.121 49 Y CB 0.627 39.123 38.460 0.060 0.000 1.299 49 Y HN 0.560 nan 8.280 nan 0.000 0.498 50 D N 1.181 121.740 120.400 0.264 0.000 2.692 50 D HA -0.303 4.338 4.640 0.000 0.000 0.233 50 D C 1.292 177.637 176.300 0.074 0.000 1.172 50 D CA 1.590 55.704 54.000 0.191 0.000 0.636 50 D CB -1.062 39.899 40.800 0.268 0.000 1.028 50 D HN 1.316 nan 8.370 nan 0.000 0.419 51 A N -1.036 121.843 122.820 0.100 0.000 4.488 51 A HA -0.412 3.908 4.320 0.000 0.000 0.251 51 A C 1.770 179.455 177.584 0.169 0.000 0.621 51 A CA 3.162 55.307 52.037 0.181 0.000 1.120 51 A CB -1.744 17.419 19.000 0.271 0.000 1.151 51 A HN 1.209 nan 8.150 nan 0.000 0.664 52 S N -1.271 114.443 115.700 0.022 0.000 2.817 52 S HA 0.264 4.734 4.470 0.000 0.000 0.262 52 S C -0.165 174.365 174.600 -0.117 0.000 1.051 52 S CA 0.177 58.370 58.200 -0.012 0.000 1.185 52 S CB -0.277 62.928 63.200 0.009 0.000 1.152 52 S HN 0.840 nan 8.310 nan 0.000 0.653 53 N N 2.820 121.327 118.700 -0.321 0.000 2.362 53 N HA 0.533 5.273 4.740 0.000 0.000 0.298 53 N C -0.970 174.262 175.510 -0.463 0.000 1.048 53 N CA -0.758 52.031 53.050 -0.434 0.000 0.858 53 N CB 2.161 40.273 38.487 -0.625 0.000 1.218 53 N HN 0.249 nan 8.380 nan 0.000 0.488 54 L N -0.589 120.560 121.223 -0.123 0.000 2.326 54 L HA 0.684 5.024 4.340 0.000 0.000 0.278 54 L C 0.663 177.662 176.870 0.214 0.000 1.092 54 L CA -0.788 54.072 54.840 0.034 0.000 0.810 54 L CB 0.172 42.274 42.059 0.071 0.000 1.153 54 L HN 0.600 nan 8.230 nan 0.000 0.439 55 A N 2.501 125.483 122.820 0.271 0.000 2.429 55 A HA 0.437 4.757 4.320 0.000 0.000 0.242 55 A C 0.726 178.398 177.584 0.146 0.000 1.088 55 A CA -0.171 52.024 52.037 0.264 0.000 0.784 55 A CB -0.252 18.849 19.000 0.169 0.000 1.038 55 A HN 0.884 nan 8.150 nan 0.000 0.501 56 S N -0.605 115.156 115.700 0.102 0.000 2.576 56 S HA 0.464 4.934 4.470 0.000 0.000 0.276 56 S C 1.487 176.117 174.600 0.049 0.000 1.339 56 S CA 0.780 59.022 58.200 0.070 0.000 1.039 56 S CB 0.799 64.029 63.200 0.050 0.000 0.902 56 S HN 2.137 nan 8.310 nan 0.000 0.516 57 G N 1.431 110.258 108.800 0.045 0.000 2.417 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 57 G C 0.181 175.102 174.900 0.036 0.000 1.103 57 G CA 0.009 45.130 45.100 0.035 0.000 0.647 57 G HN 0.857 nan 8.290 nan 0.000 0.512 58 V N 4.379 124.309 119.914 0.027 0.000 2.557 58 V HA 0.365 4.485 4.120 0.000 0.000 0.301 58 V C -0.816 175.333 176.094 0.092 0.000 1.026 58 V CA -0.285 62.017 62.300 0.003 0.000 1.137 58 V CB 0.550 32.337 31.823 -0.060 0.000 0.917 58 V HN 0.465 nan 8.190 nan 0.000 0.484 59 P HA 0.176 nan 4.420 nan 0.000 0.277 59 P C 0.963 178.412 177.300 0.249 0.000 1.240 59 P CA -0.255 62.969 63.100 0.207 0.000 0.798 59 P CB 1.077 32.912 31.700 0.225 0.000 0.979 60 S N 3.431 119.211 115.700 0.133 0.000 2.400 60 S HA -0.300 4.170 4.470 0.000 0.000 0.234 60 S C 1.684 176.315 174.600 0.052 0.000 1.049 60 S CA 1.574 59.824 58.200 0.083 0.000 1.039 60 S CB -1.117 62.108 63.200 0.042 0.000 0.856 60 S HN 0.680 nan 8.310 nan 0.000 0.465 61 R N 0.434 120.939 120.500 0.009 0.000 2.303 61 R HA 0.038 4.378 4.340 0.000 0.000 0.225 61 R C -0.367 175.756 176.300 -0.294 0.000 1.114 61 R CA 0.654 56.661 56.100 -0.155 0.000 1.007 61 R CB -0.730 29.432 30.300 -0.230 0.000 0.861 61 R HN 0.438 nan 8.270 nan 0.000 0.471 62 F N 1.521 121.451 119.950 -0.033 0.000 2.411 62 F HA 0.412 4.939 4.527 0.000 0.000 0.355 62 F C 0.124 175.880 175.800 -0.073 0.000 1.117 62 F CA -0.665 57.304 58.000 -0.052 0.000 1.139 62 F CB 1.446 40.444 39.000 -0.004 0.000 1.120 62 F HN -0.116 nan 8.300 nan 0.000 0.493 63 M N 2.612 122.211 119.600 -0.003 0.000 2.327 63 M HA 0.563 5.043 4.480 0.000 0.000 0.298 63 M C -0.130 176.109 176.300 -0.102 0.000 1.065 63 M CA -0.279 54.993 55.300 -0.046 0.000 0.916 63 M CB 2.428 34.982 32.600 -0.076 0.000 1.630 63 M HN 0.638 nan 8.290 nan 0.000 0.442 64 G N 0.777 109.547 108.800 -0.049 0.000 2.448 64 G HA2 0.842 4.802 3.960 0.000 0.000 0.324 64 G HA3 0.842 4.802 3.960 0.000 0.000 0.324 64 G C -1.197 173.732 174.900 0.049 0.000 1.203 64 G CA -0.394 44.699 45.100 -0.012 0.000 0.954 64 G HN 0.789 nan 8.290 nan 0.000 0.480 65 S N -0.490 115.286 115.700 0.127 0.000 2.636 65 S HA 0.897 5.367 4.470 0.000 0.000 0.266 65 S C -0.577 174.148 174.600 0.208 0.000 1.147 65 S CA 0.064 58.336 58.200 0.121 0.000 0.815 65 S CB 1.531 64.752 63.200 0.035 0.000 1.119 65 S HN 2.316 nan 8.310 nan 0.000 0.470 66 G N 0.067 108.913 108.800 0.077 0.000 2.473 66 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 66 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 66 G C -1.437 173.325 174.900 -0.229 0.000 1.575 66 G CA -0.458 44.552 45.100 -0.151 0.000 0.846 66 G HN 0.975 nan 8.290 nan 0.000 0.585 67 S N 0.666 116.165 115.700 -0.335 0.000 2.269 67 S HA 0.535 5.005 4.470 0.000 0.000 0.194 67 S C 1.297 175.747 174.600 -0.250 0.000 1.547 67 S CA 0.678 58.749 58.200 -0.216 0.000 1.186 67 S CB 0.616 63.740 63.200 -0.126 0.000 1.069 67 S HN 2.333 nan 8.310 nan 0.000 0.473 68 G N 2.735 111.397 108.800 -0.229 0.000 3.246 68 G HA2 -0.368 3.592 3.960 0.000 0.000 0.227 68 G HA3 -0.368 3.592 3.960 0.000 0.000 0.227 68 G C 0.960 175.791 174.900 -0.113 0.000 1.291 68 G CA 1.386 46.413 45.100 -0.121 0.000 0.900 68 G HN 0.623 nan 8.290 nan 0.000 0.538 69 T N 0.806 115.252 114.554 -0.180 0.000 3.087 69 T HA 0.332 4.682 4.350 0.000 0.000 0.283 69 T C -0.138 174.510 174.700 -0.087 0.000 0.956 69 T CA 0.706 62.781 62.100 -0.040 0.000 0.894 69 T CB 0.150 69.027 68.868 0.015 0.000 1.160 69 T HN 0.465 nan 8.240 nan 0.000 0.532 70 E N 1.268 121.273 120.200 -0.326 0.000 2.165 70 E HA 0.372 4.722 4.350 0.000 0.000 0.266 70 E C -1.679 174.690 176.600 -0.386 0.000 0.889 70 E CA -0.506 55.782 56.400 -0.186 0.000 0.756 70 E CB 1.800 31.440 29.700 -0.099 0.000 1.131 70 E HN 0.391 nan 8.360 nan 0.000 0.411 71 Y N 0.389 120.786 120.300 0.162 0.000 2.409 71 Y HA 0.318 4.868 4.550 -0.000 0.000 0.343 71 Y C 0.465 176.587 175.900 0.370 0.000 0.973 71 Y CA -0.872 57.388 58.100 0.266 0.000 1.064 71 Y CB 2.263 40.897 38.460 0.290 0.000 1.207 71 Y HN 0.299 nan 8.280 nan 0.000 0.452 72 T N 1.502 116.282 114.554 0.376 0.000 2.841 72 T HA 0.559 4.909 4.350 0.000 0.000 0.285 72 T C -1.444 173.112 174.700 -0.239 0.000 0.991 72 T CA -0.776 61.386 62.100 0.103 0.000 0.966 72 T CB 1.114 69.986 68.868 0.006 0.000 0.962 72 T HN 0.447 nan 8.240 nan 0.000 0.438 73 L N 3.716 124.467 121.223 -0.786 0.000 2.275 73 L HA 0.668 5.008 4.340 0.000 0.000 0.288 73 L C -0.261 176.290 176.870 -0.533 0.000 1.046 73 L CA 0.180 54.401 54.840 -1.032 0.000 0.805 73 L CB 1.332 42.308 42.059 -1.807 0.000 1.193 73 L HN 0.917 nan 8.230 nan 0.000 0.426 74 T N 6.706 121.036 114.554 -0.374 0.000 3.064 74 T HA 0.457 4.807 4.350 0.000 0.000 0.367 74 T C -0.158 174.361 174.700 -0.302 0.000 1.202 74 T CA -0.160 61.773 62.100 -0.279 0.000 1.133 74 T CB -0.251 68.501 68.868 -0.193 0.000 1.074 74 T HN 0.375 nan 8.240 nan 0.000 0.519 75 I N 2.802 123.140 120.570 -0.387 0.000 2.421 75 I HA 0.222 4.392 4.170 0.000 0.000 0.291 75 I C 1.512 177.409 176.117 -0.368 0.000 1.089 75 I CA -0.154 60.822 61.300 -0.540 0.000 1.354 75 I CB 0.570 38.159 38.000 -0.686 0.000 1.413 75 I HN 0.572 nan 8.210 nan 0.000 0.513 76 S N 5.311 120.818 115.700 -0.322 0.000 2.240 76 S HA 0.112 4.582 4.470 0.000 0.000 0.154 76 S C 1.378 175.862 174.600 -0.193 0.000 1.332 76 S CA 0.301 58.375 58.200 -0.211 0.000 2.219 76 S CB -0.896 62.209 63.200 -0.159 0.000 0.433 76 S HN 0.735 nan 8.310 nan 0.000 0.355 77 G N 2.716 111.422 108.800 -0.156 0.000 2.726 77 G HA2 0.397 4.357 3.960 0.000 0.000 0.283 77 G HA3 0.397 4.357 3.960 0.000 0.000 0.283 77 G C 0.258 175.076 174.900 -0.136 0.000 0.689 77 G CA 0.057 45.084 45.100 -0.122 0.000 2.087 77 G HN 1.159 nan 8.290 nan 0.000 0.546 78 V N 0.801 120.626 119.914 -0.148 0.000 2.814 78 V HA 0.231 4.351 4.120 0.000 0.000 0.307 78 V C -0.008 176.039 176.094 -0.078 0.000 1.089 78 V CA -0.173 62.047 62.300 -0.134 0.000 1.212 78 V CB 0.572 32.317 31.823 -0.129 0.000 0.912 78 V HN 0.628 nan 8.190 nan 0.000 0.497 79 Q N 3.063 122.835 119.800 -0.047 0.000 2.359 79 Q HA 0.476 4.816 4.340 0.000 0.000 0.275 79 Q C 0.758 176.756 176.000 -0.003 0.000 1.082 79 Q CA -1.000 54.792 55.803 -0.019 0.000 0.849 79 Q CB 2.273 31.012 28.738 0.002 0.000 1.377 79 Q HN 0.767 nan 8.270 nan 0.000 0.452 80 R N 0.944 121.436 120.500 -0.013 0.000 2.103 80 R HA -0.228 4.112 4.340 0.000 0.000 0.242 80 R C 2.003 178.306 176.300 0.004 0.000 1.142 80 R CA 2.270 58.356 56.100 -0.022 0.000 0.960 80 R CB 0.073 30.349 30.300 -0.041 0.000 0.858 80 R HN 0.670 nan 8.270 nan 0.000 0.439 81 E N 0.680 120.898 120.200 0.029 0.000 2.049 81 E HA -0.245 4.105 4.350 0.000 0.000 0.198 81 E C 1.062 177.723 176.600 0.102 0.000 1.007 81 E CA 1.550 57.983 56.400 0.054 0.000 0.809 81 E CB -0.666 29.074 29.700 0.066 0.000 0.749 81 E HN 0.381 nan 8.360 nan 0.000 0.450 82 D N 2.075 122.569 120.400 0.156 0.000 2.362 82 D HA -0.086 4.554 4.640 0.000 0.000 0.215 82 D C 0.475 176.946 176.300 0.285 0.000 0.978 82 D CA 1.207 55.375 54.000 0.280 0.000 0.921 82 D CB -0.460 40.491 40.800 0.252 0.000 0.895 82 D HN 0.313 nan 8.370 nan 0.000 0.494 83 A N 0.486 123.401 122.820 0.158 0.000 2.496 83 A HA 0.451 4.771 4.320 0.000 0.000 0.278 83 A C 0.515 178.181 177.584 0.137 0.000 1.137 83 A CA 0.586 52.705 52.037 0.136 0.000 0.805 83 A CB -0.160 18.871 19.000 0.052 0.000 1.077 83 A HN 0.263 nan 8.150 nan 0.000 0.513 84 A N 1.919 124.858 122.820 0.198 0.000 2.456 84 A HA 0.710 5.030 4.320 0.000 0.000 0.294 84 A C -0.144 177.521 177.584 0.135 0.000 1.057 84 A CA 0.150 52.241 52.037 0.090 0.000 0.623 84 A CB -0.079 18.881 19.000 -0.066 0.000 1.338 84 A HN 1.808 nan 8.150 nan 0.000 0.464 85 T N -0.658 113.912 114.554 0.027 0.000 2.909 85 T HA 0.694 5.044 4.350 0.000 0.000 0.286 85 T C -1.199 173.463 174.700 -0.063 0.000 1.002 85 T CA 0.020 62.146 62.100 0.044 0.000 1.074 85 T CB 0.279 69.140 68.868 -0.011 0.000 0.984 85 T HN 0.594 nan 8.240 nan 0.000 0.495 86 Y N 2.027 122.301 120.300 -0.044 0.000 2.425 86 Y HA 0.596 5.146 4.550 0.000 0.000 0.344 86 Y C -0.731 175.194 175.900 0.042 0.000 0.969 86 Y CA -0.887 57.295 58.100 0.136 0.000 1.052 86 Y CB 1.809 40.396 38.460 0.211 0.000 1.215 86 Y HN 0.673 nan 8.280 nan 0.000 0.451 87 Y N 1.131 121.703 120.300 0.453 0.000 2.536 87 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 87 Y C -0.202 175.915 175.900 0.362 0.000 1.000 87 Y CA -1.306 57.015 58.100 0.369 0.000 1.051 87 Y CB 1.774 40.368 38.460 0.223 0.000 1.259 87 Y HN 0.737 nan 8.280 nan 0.000 0.468 88 c N 2.017 120.748 118.600 0.217 0.000 2.456 88 c HA 0.886 5.456 4.570 0.000 0.000 0.325 88 c C -1.135 172.926 174.090 -0.048 0.000 1.217 88 c CA -1.033 55.069 56.329 -0.378 0.000 1.687 88 c CB 0.632 42.377 42.510 -1.275 0.000 2.270 88 c HN 0.821 nan 8.230 nan 0.000 0.499 89 L N 3.524 124.654 121.223 -0.156 0.000 2.349 89 L HA 0.840 5.180 4.340 0.000 0.000 0.278 89 L C 0.081 176.777 176.870 -0.290 0.000 0.996 89 L CA 0.110 54.803 54.840 -0.243 0.000 0.825 89 L CB 1.324 43.293 42.059 -0.151 0.000 1.243 89 L HN 1.161 nan 8.230 nan 0.000 0.412 90 G N 2.564 111.188 108.800 -0.295 0.000 2.461 90 G HA2 0.708 4.668 3.960 0.000 0.000 0.323 90 G HA3 0.708 4.668 3.960 0.000 0.000 0.323 90 G C -0.253 174.554 174.900 -0.155 0.000 1.229 90 G CA -0.134 44.829 45.100 -0.229 0.000 0.941 90 G HN 1.275 nan 8.290 nan 0.000 0.477 91 G N -0.086 108.689 108.800 -0.042 0.000 2.526 91 G HA2 0.197 4.157 3.960 0.000 0.000 0.250 91 G HA3 0.197 4.157 3.960 0.000 0.000 0.250 91 G C -1.510 173.161 174.900 -0.382 0.000 1.289 91 G CA -0.464 44.632 45.100 -0.008 0.000 0.947 91 G HN 1.272 nan 8.290 nan 0.000 0.517 92 Y N 0.794 120.714 120.300 -0.633 0.000 2.462 92 Y HA 0.616 5.166 4.550 0.000 0.000 0.346 92 Y C -1.655 174.001 175.900 -0.408 0.000 0.976 92 Y CA -1.757 55.860 58.100 -0.804 0.000 1.044 92 Y CB 2.465 40.233 38.460 -1.153 0.000 1.230 92 Y HN 0.303 nan 8.280 nan 0.000 0.455 93 P HA -0.111 nan 4.420 nan 0.000 0.216 93 P C 0.336 177.499 177.300 -0.228 0.000 1.150 93 P CA 1.863 64.720 63.100 -0.405 0.000 0.837 93 P CB 0.073 31.498 31.700 -0.459 0.000 0.786 94 A N -0.822 121.911 122.820 -0.145 0.000 2.190 94 A HA 0.396 4.716 4.320 0.000 0.000 0.226 94 A C 1.016 178.575 177.584 -0.042 0.000 1.402 94 A CA 0.565 52.598 52.037 -0.006 0.000 1.288 94 A CB -1.904 17.191 19.000 0.157 0.000 0.833 94 A HN 0.301 nan 8.150 nan 0.000 0.564 95 A N -0.402 122.356 122.820 -0.103 0.000 5.920 95 A HA -0.247 4.073 4.320 0.000 0.000 0.295 95 A C 1.929 179.298 177.584 -0.359 0.000 1.933 95 A CA 1.684 53.626 52.037 -0.157 0.000 0.728 95 A CB -1.872 17.071 19.000 -0.096 0.000 1.235 95 A HN 1.923 nan 8.150 nan 0.000 0.386 96 S N -1.304 114.126 115.700 -0.450 0.000 2.481 96 S HA 0.018 4.488 4.470 0.000 0.000 0.231 96 S C 1.165 175.708 174.600 -0.095 0.000 0.996 96 S CA 1.851 59.924 58.200 -0.211 0.000 0.942 96 S CB -0.558 62.556 63.200 -0.144 0.000 0.768 96 S HN 1.678 nan 8.310 nan 0.000 0.520 97 Y N -0.737 119.573 120.300 0.018 0.000 2.531 97 Y HA 0.693 5.243 4.550 0.000 0.000 0.249 97 Y C 1.041 176.926 175.900 -0.024 0.000 1.168 97 Y CA -0.501 57.602 58.100 0.005 0.000 1.226 97 Y CB -0.664 37.809 38.460 0.022 0.000 1.177 97 Y HN 0.411 nan 8.280 nan 0.000 0.527 98 R N 0.392 120.948 120.500 0.093 0.000 3.840 98 R HA -0.241 4.099 4.340 0.000 0.000 0.475 98 R C -0.133 176.204 176.300 0.061 0.000 0.241 98 R CA 1.500 57.609 56.100 0.017 0.000 1.492 98 R CB -2.280 28.010 30.300 -0.016 0.000 1.021 98 R HN 0.677 nan 8.270 nan 0.000 0.556 99 T N -0.463 114.047 114.554 -0.073 0.000 2.841 99 T HA 0.833 5.183 4.350 0.000 0.000 0.283 99 T C -0.429 174.162 174.700 -0.182 0.000 1.000 99 T CA 0.636 62.641 62.100 -0.158 0.000 0.977 99 T CB 1.079 69.772 68.868 -0.293 0.000 0.979 99 T HN 2.111 nan 8.240 nan 0.000 0.446 100 A N 3.725 126.419 122.820 -0.210 0.000 2.469 100 A HA 0.853 5.173 4.320 0.000 0.000 0.299 100 A C -1.378 176.048 177.584 -0.264 0.000 1.098 100 A CA -0.738 51.192 52.037 -0.178 0.000 0.737 100 A CB 1.101 20.062 19.000 -0.064 0.000 1.312 100 A HN 0.783 nan 8.150 nan 0.000 0.414 101 F N 0.484 120.417 119.950 -0.028 0.000 2.397 101 F HA 0.472 4.999 4.527 0.000 0.000 0.331 101 F C 1.735 177.566 175.800 0.052 0.000 1.090 101 F CA 0.588 58.592 58.000 0.006 0.000 1.065 101 F CB 2.051 41.047 39.000 -0.007 0.000 1.184 101 F HN 0.759 nan 8.300 nan 0.000 0.499 102 G N 1.018 110.043 108.800 0.375 0.000 2.446 102 G HA2 0.124 4.084 3.960 0.000 0.000 0.217 102 G HA3 0.124 4.084 3.960 0.000 0.000 0.217 102 G C 1.284 176.326 174.900 0.237 0.000 1.168 102 G CA 0.778 46.020 45.100 0.238 0.000 0.771 102 G HN 1.329 nan 8.290 nan 0.000 0.551 103 G N -2.045 106.963 108.800 0.346 0.000 2.168 103 G HA2 0.394 4.354 3.960 0.000 0.000 0.197 103 G HA3 0.394 4.354 3.960 0.000 0.000 0.197 103 G C 0.882 175.825 174.900 0.073 0.000 0.997 103 G CA 0.506 45.750 45.100 0.241 0.000 0.658 103 G HN 2.222 nan 8.290 nan 0.000 0.513 104 G N -2.043 106.632 108.800 -0.208 0.000 2.712 104 G HA2 0.470 4.430 3.960 0.000 0.000 0.686 104 G HA3 0.470 4.430 3.960 0.000 0.000 0.686 104 G C -0.222 174.574 174.900 -0.174 0.000 1.321 104 G CA 0.800 45.565 45.100 -0.559 0.000 0.813 104 G HN 2.264 nan 8.290 nan 0.000 0.599 105 T N 0.905 115.377 114.554 -0.137 0.000 3.509 105 T HA 0.446 4.796 4.350 0.000 0.000 0.330 105 T C -0.330 174.410 174.700 0.066 0.000 0.851 105 T CA -0.136 61.970 62.100 0.011 0.000 1.057 105 T CB 0.371 69.282 68.868 0.071 0.000 1.023 105 T HN 0.655 nan 8.240 nan 0.000 0.470 106 E N 2.832 123.063 120.200 0.052 0.000 2.299 106 E HA 0.257 4.607 4.350 0.000 0.000 0.272 106 E C -0.319 176.352 176.600 0.118 0.000 1.043 106 E CA -0.482 55.975 56.400 0.095 0.000 0.895 106 E CB 1.038 30.783 29.700 0.074 0.000 1.011 106 E HN 0.419 nan 8.360 nan 0.000 0.432 107 L N 3.499 124.827 121.223 0.176 0.000 2.265 107 L HA 0.218 4.558 4.340 0.000 0.000 0.289 107 L C -0.374 176.576 176.870 0.133 0.000 1.033 107 L CA -0.158 54.762 54.840 0.134 0.000 0.814 107 L CB 1.219 43.356 42.059 0.129 0.000 1.203 107 L HN 0.433 nan 8.230 nan 0.000 0.423 108 E N 4.613 124.882 120.200 0.116 0.000 2.115 108 E HA 0.323 4.673 4.350 0.000 0.000 0.282 108 E C -0.756 175.911 176.600 0.112 0.000 0.987 108 E CA -0.700 55.792 56.400 0.153 0.000 0.797 108 E CB 0.833 30.645 29.700 0.187 0.000 1.086 108 E HN 0.673 nan 8.360 nan 0.000 0.397 109 I N 5.159 125.775 120.570 0.077 0.000 2.575 109 I HA 0.134 4.304 4.170 0.000 0.000 0.285 109 I C -0.049 176.049 176.117 -0.031 0.000 1.085 109 I CA 0.133 61.436 61.300 0.004 0.000 1.403 109 I CB 0.924 38.902 38.000 -0.036 0.000 1.409 109 I HN 0.547 nan 8.210 nan 0.000 0.557 110 I N 7.006 127.537 120.570 -0.064 0.000 2.339 110 I HA 0.450 4.620 4.170 0.000 0.000 0.290 110 I C 0.063 176.027 176.117 -0.254 0.000 0.994 110 I CA -0.675 60.558 61.300 -0.110 0.000 1.191 110 I CB 0.778 38.821 38.000 0.071 0.000 1.343 110 I HN 0.634 nan 8.210 nan 0.000 0.458 111 R N 2.713 122.872 120.500 -0.569 0.000 2.950 111 R HA 0.631 4.971 4.340 0.000 0.000 0.253 111 R C -0.034 176.142 176.300 -0.208 0.000 1.168 111 R CA -0.761 55.100 56.100 -0.397 0.000 1.014 111 R CB 0.830 30.860 30.300 -0.449 0.000 1.228 111 R HN 0.518 nan 8.270 nan 0.000 0.487 112 T N -0.989 113.526 114.554 -0.065 0.000 2.724 112 T HA 0.065 4.415 4.350 0.000 0.000 0.324 112 T C 0.393 175.206 174.700 0.189 0.000 1.071 112 T CA -0.566 61.568 62.100 0.057 0.000 1.061 112 T CB 0.737 69.627 68.868 0.037 0.000 0.990 112 T HN 0.370 nan 8.240 nan 0.000 0.543 113 V N 1.379 121.411 119.914 0.198 0.000 2.924 113 V HA 0.603 4.723 4.120 0.000 0.000 0.305 113 V C 0.397 176.636 176.094 0.241 0.000 1.073 113 V CA 0.348 62.799 62.300 0.251 0.000 1.098 113 V CB 0.548 32.455 31.823 0.139 0.000 1.000 113 V HN 1.355 nan 8.190 nan 0.000 0.484 114 A N 4.963 127.980 122.820 0.327 0.000 2.488 114 A HA 0.856 5.176 4.320 0.000 0.000 0.298 114 A C -0.437 177.361 177.584 0.357 0.000 1.044 114 A CA -0.158 52.052 52.037 0.289 0.000 0.693 114 A CB 1.555 20.715 19.000 0.267 0.000 1.272 114 A HN 1.672 nan 8.150 nan 0.000 0.402 115 A N 3.644 126.606 122.820 0.237 0.000 2.320 115 A HA 0.717 5.037 4.320 0.000 0.000 0.287 115 A C -2.398 175.239 177.584 0.089 0.000 1.181 115 A CA -1.506 50.645 52.037 0.190 0.000 0.831 115 A CB -0.256 18.812 19.000 0.113 0.000 1.102 115 A HN 0.545 nan 8.150 nan 0.000 0.513 116 P HA 0.113 nan 4.420 nan 0.000 0.270 116 P C -0.431 176.787 177.300 -0.138 0.000 1.242 116 P CA 0.110 63.100 63.100 -0.184 0.000 0.768 116 P CB 0.663 31.960 31.700 -0.673 0.000 0.820 117 S N 2.620 118.291 115.700 -0.049 0.000 2.443 117 S HA 0.169 4.639 4.470 0.000 0.000 0.284 117 S C 0.554 174.967 174.600 -0.312 0.000 1.206 117 S CA -0.472 57.631 58.200 -0.161 0.000 1.074 117 S CB -0.070 63.136 63.200 0.011 0.000 0.963 117 S HN 0.221 nan 8.310 nan 0.000 0.501 118 V N 5.409 125.048 119.914 -0.458 0.000 2.432 118 V HA 0.472 4.592 4.120 0.000 0.000 0.275 118 V C -0.427 175.299 176.094 -0.614 0.000 1.043 118 V CA -0.365 61.701 62.300 -0.390 0.000 0.925 118 V CB 0.124 31.785 31.823 -0.272 0.000 0.985 118 V HN 0.691 nan 8.190 nan 0.000 0.466 119 F N 4.789 124.654 119.950 -0.142 0.000 2.551 119 F HA 0.720 5.247 4.527 0.000 0.000 0.316 119 F C -0.253 175.298 175.800 -0.415 0.000 1.089 119 F CA -0.803 57.027 58.000 -0.283 0.000 0.915 119 F CB 2.015 40.860 39.000 -0.258 0.000 1.186 119 F HN 0.339 nan 8.300 nan 0.000 0.456 120 I N 2.360 122.694 120.570 -0.394 0.000 2.569 120 I HA 0.654 4.824 4.170 0.000 0.000 0.296 120 I C -1.830 173.906 176.117 -0.634 0.000 1.028 120 I CA -0.820 60.304 61.300 -0.293 0.000 1.082 120 I CB 1.182 39.211 38.000 0.049 0.000 1.264 120 I HN 0.354 nan 8.210 nan 0.000 0.429 121 F N 7.613 127.639 119.950 0.127 0.000 2.507 121 F HA 0.636 5.163 4.527 0.000 0.000 0.328 121 F C -2.365 173.338 175.800 -0.163 0.000 1.136 121 F CA -2.062 55.926 58.000 -0.020 0.000 0.930 121 F CB 1.483 40.484 39.000 0.002 0.000 1.166 121 F HN 0.268 nan 8.300 nan 0.000 0.436 122 P HA 0.374 nan 4.420 nan 0.000 0.284 122 P C -2.745 174.414 177.300 -0.235 0.000 1.258 122 P CA -2.160 60.634 63.100 -0.509 0.000 0.824 122 P CB 0.468 31.590 31.700 -0.963 0.000 1.038 123 P HA 0.074 nan 4.420 nan 0.000 0.267 123 P C 0.121 177.324 177.300 -0.160 0.000 1.209 123 P CA 0.163 63.099 63.100 -0.273 0.000 0.763 123 P CB -0.023 31.353 31.700 -0.540 0.000 0.816 124 S N 1.449 117.080 115.700 -0.115 0.000 2.584 124 S HA 0.037 4.507 4.470 0.000 0.000 0.270 124 S C 0.675 175.248 174.600 -0.045 0.000 1.346 124 S CA -0.251 57.910 58.200 -0.065 0.000 1.018 124 S CB 0.369 63.532 63.200 -0.061 0.000 0.899 124 S HN 0.400 nan 8.310 nan 0.000 0.542 125 D N 1.509 121.900 120.400 -0.014 0.000 2.106 125 D HA -0.227 4.413 4.640 0.000 0.000 0.191 125 D C 2.005 178.300 176.300 -0.008 0.000 0.997 125 D CA 1.564 55.566 54.000 0.004 0.000 0.834 125 D CB -0.243 40.564 40.800 0.011 0.000 0.956 125 D HN 0.832 nan 8.370 nan 0.000 0.448 126 E N 1.141 121.329 120.200 -0.020 0.000 2.110 126 E HA -0.299 4.051 4.350 0.000 0.000 0.193 126 E C 2.054 178.634 176.600 -0.033 0.000 0.988 126 E CA 1.063 57.449 56.400 -0.023 0.000 0.804 126 E CB -0.531 29.153 29.700 -0.026 0.000 0.745 126 E HN 0.458 nan 8.360 nan 0.000 0.458 127 Q N -0.151 119.618 119.800 -0.051 0.000 2.123 127 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 127 Q C 2.193 178.152 176.000 -0.069 0.000 0.966 127 Q CA 0.481 56.242 55.803 -0.070 0.000 0.845 127 Q CB 0.163 28.840 28.738 -0.102 0.000 0.907 127 Q HN 0.220 nan 8.270 nan 0.000 0.439 128 L N 0.709 121.898 121.223 -0.057 0.000 2.027 128 L HA -0.087 4.253 4.340 0.000 0.000 0.206 128 L C 0.870 177.739 176.870 -0.002 0.000 1.074 128 L CA 1.611 56.436 54.840 -0.026 0.000 0.745 128 L CB -0.620 41.455 42.059 0.026 0.000 0.898 128 L HN -0.013 nan 8.230 nan 0.000 0.433 129 K N -0.000 120.400 120.400 0.000 0.000 2.449 129 K HA 0.034 4.354 4.320 0.000 0.000 0.237 129 K C 0.835 177.431 176.600 -0.006 0.000 1.265 129 K CA 0.469 56.758 56.287 0.004 0.000 1.193 129 K CB -0.218 32.285 32.500 0.006 0.000 1.515 129 K HN 0.399 nan 8.250 nan 0.000 0.259 130 S N -2.023 113.672 115.700 -0.008 0.000 3.299 130 S HA 0.176 4.646 4.470 0.000 0.000 0.213 130 S C 1.218 175.811 174.600 -0.011 0.000 0.997 130 S CA 0.062 58.254 58.200 -0.014 0.000 1.189 130 S CB 0.173 63.358 63.200 -0.025 0.000 1.106 130 S HN 0.451 nan 8.310 nan 0.000 0.403 131 G N 1.186 109.979 108.800 -0.011 0.000 2.234 131 G HA2 0.105 4.065 3.960 0.000 0.000 0.153 131 G HA3 0.105 4.065 3.960 0.000 0.000 0.153 131 G C 0.003 174.893 174.900 -0.017 0.000 1.013 131 G CA 0.415 45.512 45.100 -0.005 0.000 0.712 131 G HN 1.632 nan 8.290 nan 0.000 0.491 132 T N -1.825 112.703 114.554 -0.043 0.000 2.912 132 T HA 0.866 5.216 4.350 0.000 0.000 0.299 132 T C -0.473 174.148 174.700 -0.132 0.000 1.052 132 T CA 0.114 62.171 62.100 -0.071 0.000 0.996 132 T CB 2.425 71.252 68.868 -0.068 0.000 1.070 132 T HN 1.700 nan 8.240 nan 0.000 0.465 133 A N 1.708 124.416 122.820 -0.188 0.000 2.330 133 A HA 0.769 5.089 4.320 0.000 0.000 0.313 133 A C -0.204 177.192 177.584 -0.313 0.000 1.124 133 A CA -0.814 51.013 52.037 -0.349 0.000 0.774 133 A CB 1.342 19.988 19.000 -0.591 0.000 1.198 133 A HN 0.777 nan 8.150 nan 0.000 0.465 134 S N 1.316 116.837 115.700 -0.298 0.000 2.640 134 S HA 0.523 4.993 4.470 0.000 0.000 0.320 134 S C -0.274 174.182 174.600 -0.240 0.000 1.097 134 S CA -0.501 57.555 58.200 -0.241 0.000 1.092 134 S CB 1.123 64.230 63.200 -0.155 0.000 0.988 134 S HN 0.840 nan 8.310 nan 0.000 0.470 135 V N 2.470 122.203 119.914 -0.302 0.000 2.439 135 V HA 0.658 4.778 4.120 0.000 0.000 0.282 135 V C -0.043 176.035 176.094 -0.026 0.000 1.039 135 V CA -0.765 61.403 62.300 -0.219 0.000 0.913 135 V CB 1.227 32.836 31.823 -0.356 0.000 0.983 135 V HN 0.513 nan 8.190 nan 0.000 0.460 136 V N 3.919 123.980 119.914 0.245 0.000 2.448 136 V HA 0.396 4.516 4.120 0.000 0.000 0.295 136 V C -0.324 176.091 176.094 0.535 0.000 1.025 136 V CA -0.311 62.237 62.300 0.413 0.000 0.859 136 V CB 1.801 33.805 31.823 0.303 0.000 0.988 136 V HN 1.112 nan 8.190 nan 0.000 0.431 137 c N 7.172 126.072 118.600 0.500 0.000 2.298 137 c HA 0.625 5.195 4.570 0.000 0.000 0.323 137 c C -0.469 173.736 174.090 0.192 0.000 1.284 137 c CA -0.696 55.765 56.329 0.221 0.000 1.577 137 c CB 0.375 42.817 42.510 -0.112 0.000 2.249 137 c HN 0.819 nan 8.230 nan 0.000 0.497 138 L N 6.186 127.529 121.223 0.199 0.000 2.334 138 L HA 0.719 5.059 4.340 0.000 0.000 0.276 138 L C -1.414 175.543 176.870 0.145 0.000 1.014 138 L CA -0.458 54.526 54.840 0.239 0.000 0.815 138 L CB 1.732 44.043 42.059 0.421 0.000 1.268 138 L HN 0.667 nan 8.230 nan 0.000 0.428 139 L N 4.649 125.928 121.223 0.093 0.000 2.470 139 L HA 0.365 4.705 4.340 0.000 0.000 0.253 139 L C -0.149 176.797 176.870 0.126 0.000 1.163 139 L CA -0.105 54.698 54.840 -0.062 0.000 0.932 139 L CB 1.026 42.842 42.059 -0.404 0.000 1.213 139 L HN 0.604 nan 8.230 nan 0.000 0.485 140 N N 1.619 120.467 118.700 0.247 0.000 2.508 140 N HA 0.165 4.905 4.740 0.000 0.000 0.264 140 N C -0.101 175.603 175.510 0.324 0.000 1.216 140 N CA -0.066 53.165 53.050 0.301 0.000 0.943 140 N CB 0.469 39.152 38.487 0.326 0.000 1.113 140 N HN 0.369 nan 8.380 nan 0.000 0.447 141 N N 1.613 120.508 118.700 0.324 0.000 2.631 141 N HA -0.240 4.500 4.740 0.000 0.000 0.303 141 N C -1.619 174.101 175.510 0.351 0.000 1.241 141 N CA 1.170 54.381 53.050 0.268 0.000 0.725 141 N CB -1.131 37.455 38.487 0.165 0.000 0.989 141 N HN 0.493 nan 8.380 nan 0.000 0.548 142 F N 0.009 120.025 119.950 0.110 0.000 2.628 142 F HA 0.678 5.205 4.527 0.000 0.000 0.309 142 F C -1.444 174.517 175.800 0.268 0.000 1.108 142 F CA -1.429 56.626 58.000 0.092 0.000 0.971 142 F CB 1.131 40.016 39.000 -0.190 0.000 1.279 142 F HN 0.134 nan 8.300 nan 0.000 0.441 143 Y N 4.780 125.202 120.300 0.203 0.000 2.406 143 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 143 Y C -2.728 173.389 175.900 0.362 0.000 0.975 143 Y CA -2.229 55.986 58.100 0.193 0.000 1.056 143 Y CB 2.713 41.253 38.460 0.134 0.000 1.210 143 Y HN 0.556 nan 8.280 nan 0.000 0.448 144 P HA 0.165 nan 4.420 nan 0.000 0.297 144 P C -0.084 176.990 177.300 -0.376 0.000 1.303 144 P CA -0.045 62.509 63.100 -0.910 0.000 0.753 144 P CB 1.128 32.434 31.700 -0.657 0.000 1.281 145 R N -0.914 119.249 120.500 -0.562 0.000 2.240 145 R HA 0.000 4.340 4.340 0.000 0.000 0.203 145 R C 0.093 176.302 176.300 -0.152 0.000 1.011 145 R CA 0.487 56.181 56.100 -0.677 0.000 1.007 145 R CB -0.071 29.640 30.300 -0.982 0.000 0.911 145 R HN 0.471 nan 8.270 nan 0.000 0.468 146 E N 0.333 120.501 120.200 -0.053 0.000 2.290 146 E HA 0.360 4.710 4.350 0.000 0.000 0.277 146 E C -0.935 175.779 176.600 0.190 0.000 1.035 146 E CA 0.200 56.618 56.400 0.030 0.000 0.873 146 E CB 1.606 31.287 29.700 -0.033 0.000 1.029 146 E HN 0.322 nan 8.360 nan 0.000 0.419 147 A N 3.126 126.019 122.820 0.122 0.000 2.583 147 A HA 0.623 4.943 4.320 0.000 0.000 0.292 147 A C -1.381 176.209 177.584 0.010 0.000 1.045 147 A CA -0.885 51.205 52.037 0.088 0.000 0.672 147 A CB 1.388 20.412 19.000 0.040 0.000 1.283 147 A HN 0.412 nan 8.150 nan 0.000 0.419 148 K N 0.536 120.919 120.400 -0.029 0.000 2.422 148 K HA 0.716 5.036 4.320 0.000 0.000 0.251 148 K C -1.845 174.697 176.600 -0.097 0.000 0.933 148 K CA -0.534 55.725 56.287 -0.046 0.000 0.798 148 K CB 2.369 34.850 32.500 -0.032 0.000 1.238 148 K HN 0.560 nan 8.250 nan 0.000 0.428 149 V N 4.239 124.084 119.914 -0.115 0.000 2.444 149 V HA 0.312 4.432 4.120 0.000 0.000 0.294 149 V C -0.725 175.241 176.094 -0.215 0.000 1.022 149 V CA -0.805 61.365 62.300 -0.216 0.000 0.850 149 V CB 1.667 33.332 31.823 -0.265 0.000 0.992 149 V HN 0.718 nan 8.190 nan 0.000 0.426 150 Q N 3.308 122.959 119.800 -0.248 0.000 2.293 150 Q HA 0.378 4.718 4.340 0.000 0.000 0.261 150 Q C -1.396 174.478 176.000 -0.210 0.000 0.960 150 Q CA -0.331 55.383 55.803 -0.147 0.000 0.882 150 Q CB 2.729 31.418 28.738 -0.080 0.000 1.275 150 Q HN 0.734 nan 8.270 nan 0.000 0.445 151 W N 2.517 123.825 121.300 0.012 0.000 2.294 151 W HA 0.340 5.000 4.660 0.000 0.000 0.314 151 W C 0.141 176.672 176.519 0.021 0.000 1.044 151 W CA -0.530 56.831 57.345 0.027 0.000 1.284 151 W CB 1.171 30.652 29.460 0.035 0.000 1.231 151 W HN 0.202 nan 8.180 nan 0.000 0.419 152 K N 2.920 123.490 120.400 0.283 0.000 2.367 152 K HA 0.397 4.717 4.320 0.000 0.000 0.263 152 K C -0.803 175.882 176.600 0.143 0.000 1.000 152 K CA -0.634 55.742 56.287 0.149 0.000 0.891 152 K CB 1.533 34.067 32.500 0.057 0.000 1.117 152 K HN 0.149 nan 8.250 nan 0.000 0.443 153 V N 4.742 124.696 119.914 0.066 0.000 2.304 153 V HA 0.033 4.153 4.120 0.000 0.000 0.262 153 V C -0.426 175.553 176.094 -0.192 0.000 1.061 153 V CA -0.388 61.867 62.300 -0.074 0.000 0.872 153 V CB 0.512 32.276 31.823 -0.098 0.000 1.077 153 V HN 0.872 nan 8.190 nan 0.000 0.480 154 D N 4.546 124.825 120.400 -0.202 0.000 2.705 154 D HA -0.199 4.441 4.640 0.000 0.000 0.240 154 D C 0.728 176.994 176.300 -0.058 0.000 1.137 154 D CA 1.033 54.963 54.000 -0.117 0.000 0.677 154 D CB -1.138 39.652 40.800 -0.015 0.000 1.049 154 D HN 0.871 nan 8.370 nan 0.000 0.427 155 N N -2.689 115.982 118.700 -0.049 0.000 2.753 155 N HA -0.227 4.513 4.740 0.000 0.000 0.251 155 N C -0.221 175.281 175.510 -0.013 0.000 1.097 155 N CA 1.396 54.431 53.050 -0.025 0.000 0.786 155 N CB -1.040 37.432 38.487 -0.025 0.000 1.137 155 N HN 0.644 nan 8.380 nan 0.000 0.566 156 A N 0.177 122.987 122.820 -0.017 0.000 2.287 156 A HA 0.655 4.975 4.320 0.000 0.000 0.317 156 A C 0.303 177.893 177.584 0.010 0.000 1.220 156 A CA -0.595 51.437 52.037 -0.009 0.000 0.835 156 A CB 0.701 19.686 19.000 -0.024 0.000 1.180 156 A HN 0.228 nan 8.150 nan 0.000 0.500 157 L N 2.232 123.471 121.223 0.026 0.000 2.485 157 L HA 0.133 4.473 4.340 0.000 0.000 0.275 157 L C 0.342 177.251 176.870 0.065 0.000 1.207 157 L CA 0.084 54.957 54.840 0.055 0.000 0.855 157 L CB 0.443 42.528 42.059 0.043 0.000 1.114 157 L HN 0.637 nan 8.230 nan 0.000 0.485 158 Q N 1.032 120.902 119.800 0.116 0.000 2.345 158 Q HA 0.420 4.760 4.340 0.000 0.000 0.268 158 Q C 0.040 176.117 176.000 0.128 0.000 1.054 158 Q CA -0.207 55.662 55.803 0.110 0.000 0.835 158 Q CB 2.285 31.091 28.738 0.113 0.000 1.339 158 Q HN 0.811 nan 8.270 nan 0.000 0.447 159 S N -0.481 115.270 115.700 0.085 0.000 3.889 159 S HA 0.149 4.619 4.470 0.000 0.000 0.185 159 S C 1.508 176.147 174.600 0.065 0.000 0.937 159 S CA 0.486 58.734 58.200 0.080 0.000 0.985 159 S CB -0.696 62.538 63.200 0.056 0.000 1.299 159 S HN 0.627 nan 8.310 nan 0.000 0.673 160 G N 3.667 112.491 108.800 0.039 0.000 2.450 160 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 160 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 160 G C 1.258 176.167 174.900 0.015 0.000 1.130 160 G CA 1.185 46.301 45.100 0.027 0.000 0.760 160 G HN 0.741 nan 8.290 nan 0.000 0.557 161 N N 0.157 118.857 118.700 -0.000 0.000 2.515 161 N HA 0.022 4.762 4.740 0.000 0.000 0.191 161 N C 0.535 176.009 175.510 -0.060 0.000 1.182 161 N CA 0.434 53.462 53.050 -0.038 0.000 0.879 161 N CB 0.141 38.592 38.487 -0.061 0.000 0.984 161 N HN 0.207 nan 8.380 nan 0.000 0.453 162 S N -0.390 115.315 115.700 0.009 0.000 2.638 162 S HA 0.455 4.925 4.470 0.000 0.000 0.298 162 S C -1.056 173.595 174.600 0.085 0.000 1.111 162 S CA -0.525 57.717 58.200 0.070 0.000 1.027 162 S CB 1.588 64.939 63.200 0.251 0.000 1.064 162 S HN 0.323 nan 8.310 nan 0.000 0.525 163 Q N 1.235 121.105 119.800 0.116 0.000 2.327 163 Q HA 0.341 4.681 4.340 0.000 0.000 0.265 163 Q C -1.790 174.285 176.000 0.124 0.000 0.993 163 Q CA -0.479 55.381 55.803 0.095 0.000 0.885 163 Q CB 2.007 30.779 28.738 0.055 0.000 1.379 163 Q HN 0.734 nan 8.270 nan 0.000 0.408 164 E N 0.582 120.844 120.200 0.104 0.000 2.263 164 E HA 0.685 5.035 4.350 0.000 0.000 0.264 164 E C -1.325 175.327 176.600 0.086 0.000 0.923 164 E CA -0.694 55.768 56.400 0.104 0.000 0.802 164 E CB 2.392 32.147 29.700 0.091 0.000 1.228 164 E HN 0.258 nan 8.360 nan 0.000 0.417 165 S N 1.195 116.951 115.700 0.094 0.000 2.614 165 S HA 0.397 4.867 4.470 0.000 0.000 0.275 165 S C -1.711 172.954 174.600 0.109 0.000 1.161 165 S CA -0.644 57.609 58.200 0.088 0.000 0.969 165 S CB 1.546 64.793 63.200 0.078 0.000 1.059 165 S HN 0.262 nan 8.310 nan 0.000 0.482 166 V N 5.024 125.004 119.914 0.110 0.000 2.628 166 V HA 0.780 4.900 4.120 0.000 0.000 0.306 166 V C 0.632 176.816 176.094 0.150 0.000 1.045 166 V CA -0.051 62.337 62.300 0.147 0.000 0.905 166 V CB 1.872 33.773 31.823 0.129 0.000 0.997 166 V HN 1.112 nan 8.190 nan 0.000 0.436 167 T N 3.373 118.035 114.554 0.180 0.000 2.732 167 T HA 0.395 4.745 4.350 0.000 0.000 0.287 167 T C 0.167 174.976 174.700 0.181 0.000 0.993 167 T CA -0.370 61.815 62.100 0.143 0.000 0.966 167 T CB 0.777 69.710 68.868 0.107 0.000 1.047 167 T HN 0.702 nan 8.240 nan 0.000 0.527 168 E N 0.160 120.417 120.200 0.096 0.000 2.280 168 E HA 0.183 4.533 4.350 0.000 0.000 0.261 168 E C -0.020 176.497 176.600 -0.137 0.000 1.088 168 E CA -0.543 55.899 56.400 0.071 0.000 0.915 168 E CB 0.925 30.653 29.700 0.046 0.000 1.141 168 E HN 0.696 nan 8.360 nan 0.000 0.433 169 Q N 1.244 120.863 119.800 -0.301 0.000 2.337 169 Q HA -0.043 4.297 4.340 0.000 0.000 0.270 169 Q C -0.265 175.553 176.000 -0.303 0.000 1.002 169 Q CA -0.116 55.316 55.803 -0.618 0.000 0.888 169 Q CB 0.658 29.104 28.738 -0.488 0.000 1.222 169 Q HN 0.311 nan 8.270 nan 0.000 0.400 170 D N 0.893 121.116 120.400 -0.294 0.000 2.443 170 D HA -0.064 4.576 4.640 0.000 0.000 0.239 170 D C 0.517 176.750 176.300 -0.112 0.000 1.136 170 D CA 0.366 54.274 54.000 -0.154 0.000 0.879 170 D CB 0.994 41.718 40.800 -0.126 0.000 1.195 170 D HN 0.647 nan 8.370 nan 0.000 0.443 171 S N 2.193 117.854 115.700 -0.066 0.000 2.562 171 S HA -0.060 4.410 4.470 0.000 0.000 0.221 171 S C 1.019 175.600 174.600 -0.032 0.000 0.975 171 S CA 0.425 58.603 58.200 -0.037 0.000 0.918 171 S CB 0.012 63.202 63.200 -0.018 0.000 0.772 171 S HN 0.645 nan 8.310 nan 0.000 0.531 172 K N -0.786 119.589 120.400 -0.042 0.000 2.562 172 K HA 0.362 4.682 4.320 0.000 0.000 0.218 172 K C -0.277 176.298 176.600 -0.042 0.000 1.374 172 K CA -0.065 56.202 56.287 -0.033 0.000 0.996 172 K CB 0.545 33.034 32.500 -0.019 0.000 1.127 172 K HN 0.047 nan 8.250 nan 0.000 0.603 173 D N 0.727 121.092 120.400 -0.057 0.000 2.556 173 D HA 0.108 4.748 4.640 0.000 0.000 0.237 173 D C -0.374 175.871 176.300 -0.093 0.000 1.296 173 D CA -0.100 53.866 54.000 -0.057 0.000 0.807 173 D CB 1.021 41.805 40.800 -0.028 0.000 1.084 173 D HN -0.006 nan 8.370 nan 0.000 0.510 174 S N 0.957 116.577 115.700 -0.132 0.000 3.205 174 S HA -0.209 4.261 4.470 0.000 0.000 0.399 174 S C 0.963 175.438 174.600 -0.209 0.000 1.028 174 S CA 1.238 59.320 58.200 -0.196 0.000 1.112 174 S CB -1.254 61.813 63.200 -0.221 0.000 0.878 174 S HN 0.581 nan 8.310 nan 0.000 0.487 175 T N -1.486 112.965 114.554 -0.172 0.000 2.729 175 T HA 0.644 4.994 4.350 0.000 0.000 0.298 175 T C 0.140 174.617 174.700 -0.370 0.000 1.013 175 T CA -0.311 61.721 62.100 -0.113 0.000 0.957 175 T CB 0.569 69.428 68.868 -0.014 0.000 1.130 175 T HN 0.264 nan 8.240 nan 0.000 0.526 176 Y N -1.585 118.565 120.300 -0.251 0.000 2.889 176 Y HA 0.613 5.163 4.550 0.000 0.000 0.317 176 Y C -0.299 175.548 175.900 -0.088 0.000 1.414 176 Y CA -1.030 56.872 58.100 -0.330 0.000 1.091 176 Y CB 2.190 40.214 38.460 -0.726 0.000 1.358 176 Y HN 0.782 nan 8.280 nan 0.000 0.487 177 S N 1.017 116.926 115.700 0.348 0.000 2.582 177 S HA 0.445 4.915 4.470 0.000 0.000 0.287 177 S C -1.940 172.915 174.600 0.425 0.000 1.146 177 S CA -0.587 57.905 58.200 0.486 0.000 0.941 177 S CB 1.473 64.834 63.200 0.268 0.000 1.115 177 S HN 0.537 nan 8.310 nan 0.000 0.458 178 L N 2.165 123.614 121.223 0.378 0.000 2.313 178 L HA 0.927 5.267 4.340 0.000 0.000 0.268 178 L C -0.419 176.544 176.870 0.156 0.000 1.010 178 L CA -0.149 54.824 54.840 0.222 0.000 0.814 178 L CB 1.980 44.136 42.059 0.162 0.000 1.304 178 L HN 0.677 nan 8.230 nan 0.000 0.441 179 S N 1.623 117.407 115.700 0.139 0.000 2.776 179 S HA 0.489 4.959 4.470 0.000 0.000 0.284 179 S C -1.107 173.590 174.600 0.163 0.000 1.160 179 S CA -0.470 57.820 58.200 0.151 0.000 1.051 179 S CB 1.268 64.548 63.200 0.134 0.000 1.037 179 S HN 0.636 nan 8.310 nan 0.000 0.485 180 S N 3.158 118.987 115.700 0.215 0.000 2.462 180 S HA 0.723 5.193 4.470 0.000 0.000 0.294 180 S C -0.646 174.216 174.600 0.437 0.000 1.144 180 S CA -0.267 58.126 58.200 0.322 0.000 1.088 180 S CB 0.935 64.319 63.200 0.307 0.000 1.009 180 S HN 0.780 nan 8.310 nan 0.000 0.484 181 T N 5.216 119.954 114.554 0.307 0.000 2.864 181 T HA 0.373 4.723 4.350 0.000 0.000 0.299 181 T C -0.946 173.703 174.700 -0.085 0.000 1.011 181 T CA -0.396 61.772 62.100 0.112 0.000 0.975 181 T CB 0.836 69.736 68.868 0.053 0.000 0.962 181 T HN 0.444 nan 8.240 nan 0.000 0.448 182 L N 4.350 125.297 121.223 -0.460 0.000 2.257 182 L HA 0.557 4.897 4.340 0.000 0.000 0.290 182 L C -0.223 176.387 176.870 -0.432 0.000 1.044 182 L CA 0.280 54.701 54.840 -0.699 0.000 0.810 182 L CB 0.781 41.929 42.059 -1.519 0.000 1.193 182 L HN 0.614 nan 8.230 nan 0.000 0.425 183 T N 6.067 120.460 114.554 -0.269 0.000 2.809 183 T HA 0.692 5.042 4.350 0.000 0.000 0.284 183 T C -0.578 174.037 174.700 -0.141 0.000 0.992 183 T CA -0.462 61.523 62.100 -0.191 0.000 0.957 183 T CB 1.136 69.926 68.868 -0.129 0.000 0.942 183 T HN 0.457 nan 8.240 nan 0.000 0.439 184 L N 1.792 122.938 121.223 -0.129 0.000 2.540 184 L HA 0.562 4.902 4.340 0.000 0.000 0.256 184 L C 0.338 177.181 176.870 -0.044 0.000 1.001 184 L CA -1.042 53.759 54.840 -0.065 0.000 0.843 184 L CB 2.434 44.473 42.059 -0.033 0.000 1.436 184 L HN 0.814 nan 8.230 nan 0.000 0.410 185 S N 0.260 115.958 115.700 -0.003 0.000 2.572 185 S HA 0.010 4.480 4.470 0.000 0.000 0.267 185 S C 0.917 175.552 174.600 0.057 0.000 1.361 185 S CA 0.061 58.270 58.200 0.014 0.000 1.009 185 S CB 0.830 64.044 63.200 0.025 0.000 0.888 185 S HN 0.781 nan 8.310 nan 0.000 0.553 186 K N 0.961 121.396 120.400 0.059 0.000 2.152 186 K HA -0.162 4.158 4.320 0.000 0.000 0.206 186 K C 2.210 178.908 176.600 0.163 0.000 1.048 186 K CA 1.325 57.683 56.287 0.119 0.000 0.933 186 K CB -0.887 31.658 32.500 0.076 0.000 0.721 186 K HN 0.757 nan 8.250 nan 0.000 0.447 187 A N 1.637 124.522 122.820 0.109 0.000 1.851 187 A HA -0.224 4.096 4.320 0.000 0.000 0.216 187 A C 1.603 179.264 177.584 0.128 0.000 1.195 187 A CA 2.252 54.346 52.037 0.096 0.000 0.622 187 A CB -0.827 18.212 19.000 0.066 0.000 0.831 187 A HN 0.471 nan 8.150 nan 0.000 0.444 188 D N -2.456 118.033 120.400 0.148 0.000 2.264 188 D HA -0.098 4.542 4.640 0.000 0.000 0.208 188 D C 1.543 178.031 176.300 0.314 0.000 0.966 188 D CA 1.075 55.195 54.000 0.200 0.000 0.864 188 D CB -0.168 40.722 40.800 0.150 0.000 0.933 188 D HN 0.597 nan 8.370 nan 0.000 0.499 189 Y N 1.494 121.885 120.300 0.153 0.000 2.286 189 Y HA -0.079 4.471 4.550 0.000 0.000 0.293 189 Y C 1.793 177.843 175.900 0.251 0.000 1.124 189 Y CA 0.984 59.209 58.100 0.207 0.000 1.178 189 Y CB 0.217 38.726 38.460 0.081 0.000 1.010 189 Y HN -0.177 nan 8.280 nan 0.000 0.536 190 E N 0.560 120.825 120.200 0.107 0.000 2.106 190 E HA -0.151 4.199 4.350 0.000 0.000 0.192 190 E C 1.922 178.493 176.600 -0.047 0.000 0.984 190 E CA 1.028 57.422 56.400 -0.010 0.000 0.806 190 E CB -0.303 29.417 29.700 0.034 0.000 0.750 190 E HN 0.469 nan 8.360 nan 0.000 0.458 191 K N -0.003 120.395 120.400 -0.004 0.000 2.360 191 K HA -0.102 4.218 4.320 0.000 0.000 0.201 191 K C 0.007 176.308 176.600 -0.498 0.000 1.046 191 K CA 0.860 57.043 56.287 -0.173 0.000 0.940 191 K CB -0.074 32.371 32.500 -0.092 0.000 0.748 191 K HN 0.231 nan 8.250 nan 0.000 0.465 192 H N -1.740 117.260 119.070 -0.118 0.000 2.806 192 H HA 0.204 4.760 4.556 0.000 0.000 0.367 192 H C 0.187 175.273 175.328 -0.404 0.000 1.136 192 H CA -0.709 55.176 56.048 -0.272 0.000 1.178 192 H CB 2.067 31.616 29.762 -0.355 0.000 1.718 192 H HN -0.241 nan 8.280 nan 0.000 0.540 193 K N 1.208 121.437 120.400 -0.285 0.000 2.214 193 K HA 0.208 4.528 4.320 0.000 0.000 0.201 193 K C -0.383 176.004 176.600 -0.356 0.000 1.049 193 K CA 0.500 56.635 56.287 -0.254 0.000 0.978 193 K CB 0.762 33.174 32.500 -0.148 0.000 0.842 193 K HN 0.299 nan 8.250 nan 0.000 0.474 194 V N 2.786 122.443 119.914 -0.429 0.000 2.311 194 V HA 0.241 4.361 4.120 0.000 0.000 0.275 194 V C -1.174 174.581 176.094 -0.566 0.000 1.022 194 V CA -0.771 61.278 62.300 -0.420 0.000 0.830 194 V CB 0.444 32.135 31.823 -0.219 0.000 1.012 194 V HN 0.089 nan 8.190 nan 0.000 0.452 195 Y N 3.000 122.992 120.300 -0.513 0.000 2.326 195 Y HA 0.721 5.271 4.550 0.000 0.000 0.337 195 Y C 0.520 176.293 175.900 -0.212 0.000 1.023 195 Y CA -0.371 57.506 58.100 -0.373 0.000 1.143 195 Y CB 1.713 39.879 38.460 -0.489 0.000 1.183 195 Y HN 0.699 nan 8.280 nan 0.000 0.485 196 A N 2.060 124.970 122.820 0.151 0.000 2.374 196 A HA 0.689 5.009 4.320 0.000 0.000 0.317 196 A C -1.403 176.262 177.584 0.135 0.000 1.094 196 A CA -0.705 51.398 52.037 0.110 0.000 0.765 196 A CB 1.178 20.187 19.000 0.015 0.000 1.268 196 A HN 0.848 nan 8.150 nan 0.000 0.438 197 c N 2.010 120.572 118.600 -0.064 0.000 2.344 197 c HA 0.613 5.183 4.570 0.000 0.000 0.326 197 c C -0.269 173.644 174.090 -0.295 0.000 1.201 197 c CA -0.431 55.657 56.329 -0.402 0.000 1.410 197 c CB -0.275 41.861 42.510 -0.623 0.000 2.070 197 c HN 0.899 nan 8.230 nan 0.000 0.445 198 E N 4.268 124.302 120.200 -0.276 0.000 2.200 198 E HA 0.527 4.877 4.350 0.000 0.000 0.283 198 E C -1.206 175.265 176.600 -0.215 0.000 1.015 198 E CA -0.189 56.096 56.400 -0.191 0.000 0.819 198 E CB 1.460 31.086 29.700 -0.125 0.000 1.081 198 E HN 0.626 nan 8.360 nan 0.000 0.397 199 V N 4.056 123.863 119.914 -0.179 0.000 2.409 199 V HA 0.266 4.386 4.120 0.000 0.000 0.291 199 V C -0.056 175.970 176.094 -0.112 0.000 1.020 199 V CA -0.642 61.553 62.300 -0.175 0.000 0.848 199 V CB 1.710 33.407 31.823 -0.209 0.000 0.990 199 V HN 0.804 nan 8.190 nan 0.000 0.430 200 T N 1.118 115.621 114.554 -0.086 0.000 2.963 200 T HA 0.620 4.970 4.350 0.000 0.000 0.343 200 T C -0.756 173.957 174.700 0.022 0.000 1.146 200 T CA -0.564 61.513 62.100 -0.038 0.000 1.016 200 T CB 0.511 69.354 68.868 -0.042 0.000 1.046 200 T HN 0.716 nan 8.240 nan 0.000 0.496 201 H N 1.233 120.253 119.070 -0.085 0.000 2.747 201 H HA 0.423 4.979 4.556 0.000 0.000 0.371 201 H C 1.048 176.361 175.328 -0.026 0.000 1.161 201 H CA -0.761 55.254 56.048 -0.056 0.000 1.167 201 H CB 2.416 32.132 29.762 -0.077 0.000 1.732 201 H HN 0.544 nan 8.280 nan 0.000 0.544 202 Q N 2.131 121.557 119.800 -0.624 0.000 2.061 202 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 202 Q C 1.494 177.327 176.000 -0.279 0.000 0.984 202 Q CA 1.843 57.394 55.803 -0.421 0.000 0.846 202 Q CB -0.379 28.099 28.738 -0.434 0.000 0.902 202 Q HN 0.951 nan 8.270 nan 0.000 0.421 203 G N 0.080 108.693 108.800 -0.311 0.000 2.679 203 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 203 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 203 G C 0.410 175.358 174.900 0.080 0.000 1.137 203 G CA -0.136 44.981 45.100 0.029 0.000 0.787 203 G HN 0.179 nan 8.290 nan 0.000 0.534 204 L N 1.476 122.736 121.223 0.062 0.000 2.257 204 L HA 0.201 4.541 4.340 0.000 0.000 0.290 204 L C 1.306 178.175 176.870 -0.001 0.000 1.044 204 L CA -0.532 54.331 54.840 0.039 0.000 0.810 204 L CB 1.639 43.724 42.059 0.043 0.000 1.193 204 L HN 0.073 nan 8.230 nan 0.000 0.425 205 S N 1.491 117.189 115.700 -0.003 0.000 2.351 205 S HA -0.098 4.372 4.470 0.000 0.000 0.220 205 S C 0.716 175.305 174.600 -0.018 0.000 1.035 205 S CA 1.067 59.260 58.200 -0.011 0.000 1.031 205 S CB 0.091 63.286 63.200 -0.009 0.000 0.928 205 S HN 0.662 nan 8.310 nan 0.000 0.433 206 S N 1.218 116.906 115.700 -0.021 0.000 2.513 206 S HA 0.454 4.924 4.470 0.000 0.000 0.299 206 S C -2.875 171.704 174.600 -0.034 0.000 1.087 206 S CA -1.253 56.931 58.200 -0.027 0.000 1.012 206 S CB 1.578 64.763 63.200 -0.026 0.000 1.044 206 S HN -0.000 nan 8.310 nan 0.000 0.485 207 P HA 0.045 nan 4.420 nan 0.000 0.248 207 P C -0.625 176.636 177.300 -0.063 0.000 1.254 207 P CA 0.010 63.080 63.100 -0.050 0.000 1.252 207 P CB -0.436 31.234 31.700 -0.050 0.000 1.465 208 V N 3.648 123.519 119.914 -0.071 0.000 2.557 208 V HA -0.033 4.087 4.120 0.000 0.000 0.301 208 V C 0.961 176.991 176.094 -0.106 0.000 1.026 208 V CA 0.993 63.242 62.300 -0.085 0.000 1.137 208 V CB -0.115 31.652 31.823 -0.093 0.000 0.917 208 V HN 0.400 nan 8.190 nan 0.000 0.484 209 T N 6.505 121.003 114.554 -0.094 0.000 2.792 209 T HA 0.425 4.775 4.350 0.000 0.000 0.280 209 T C -0.301 174.346 174.700 -0.088 0.000 0.990 209 T CA -0.809 61.232 62.100 -0.098 0.000 0.960 209 T CB 1.188 70.009 68.868 -0.078 0.000 0.939 209 T HN 0.459 nan 8.240 nan 0.000 0.439 210 K N 2.503 122.845 120.400 -0.097 0.000 2.292 210 K HA 0.746 5.066 4.320 0.000 0.000 0.257 210 K C -0.256 176.344 176.600 -0.001 0.000 0.940 210 K CA -0.569 55.678 56.287 -0.067 0.000 0.811 210 K CB 2.015 34.446 32.500 -0.115 0.000 1.120 210 K HN 0.836 nan 8.250 nan 0.000 0.428 211 S N 1.346 117.077 115.700 0.052 0.000 2.705 211 S HA 0.817 5.287 4.470 0.000 0.000 0.280 211 S C -0.943 173.788 174.600 0.219 0.000 1.174 211 S CA -0.897 57.373 58.200 0.116 0.000 0.823 211 S CB 1.305 64.516 63.200 0.019 0.000 1.162 211 S HN 0.470 nan 8.310 nan 0.000 0.487 212 F N -0.818 119.203 119.950 0.118 0.000 2.645 212 F HA 0.762 5.289 4.527 0.000 0.000 0.310 212 F C -1.514 174.362 175.800 0.126 0.000 1.102 212 F CA -1.046 57.025 58.000 0.118 0.000 0.952 212 F CB 1.203 40.291 39.000 0.147 0.000 1.326 212 F HN 0.547 nan 8.300 nan 0.000 0.456 213 N N 1.580 120.410 118.700 0.217 0.000 2.372 213 N HA 0.288 5.028 4.740 0.000 0.000 0.291 213 N C -1.083 174.597 175.510 0.284 0.000 1.024 213 N CA -0.806 52.299 53.050 0.093 0.000 0.873 213 N CB 2.293 40.814 38.487 0.056 0.000 1.206 213 N HN 0.698 nan 8.380 nan 0.000 0.486 214 R N 0.891 121.515 120.500 0.206 0.000 2.507 214 R HA 0.087 4.427 4.340 0.000 0.000 0.341 214 R C 1.181 177.585 176.300 0.172 0.000 0.960 214 R CA 1.389 57.645 56.100 0.261 0.000 1.032 214 R CB -0.665 29.680 30.300 0.076 0.000 0.933 214 R HN 0.939 nan 8.270 nan 0.000 0.418 215 G N 3.113 112.037 108.800 0.206 0.000 2.579 215 G HA2 -0.318 3.642 3.960 0.000 0.000 0.222 215 G HA3 -0.318 3.642 3.960 0.000 0.000 0.222 215 G C -0.293 174.677 174.900 0.116 0.000 1.201 215 G CA 0.078 45.257 45.100 0.132 0.000 0.710 215 G HN 0.643 nan 8.290 nan 0.000 0.516 216 E N 1.940 122.209 120.200 0.115 0.000 2.493 216 E HA 0.387 4.737 4.350 0.000 0.000 0.255 216 E C 0.895 177.562 176.600 0.111 0.000 0.999 216 E CA 0.336 56.792 56.400 0.093 0.000 0.934 216 E CB 0.314 30.059 29.700 0.076 0.000 0.940 216 E HN 0.883 nan 8.360 nan 0.000 0.473 217 C N 0.000 119.350 119.300 0.084 0.000 2.653 217 C HA 0.000 4.460 4.460 0.000 0.000 0.325 217 C CA 0.000 59.066 59.018 0.081 0.000 1.963 217 C CB 0.000 27.782 27.740 0.070 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568