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 1gnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKcVSYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLNVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVLAXXXXXX XXXVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIcSTLP GNKYGAKSGT XMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.483 177.584 -0.169 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 K N 0.060 120.187 120.400 -0.456 0.000 2.578 2 K HA 0.642 4.962 4.320 -0.001 0.000 0.269 2 K C -1.187 175.044 176.600 -0.614 0.000 0.941 2 K CA -0.212 55.473 56.287 -1.003 0.000 0.847 2 K CB 2.029 34.217 32.500 -0.520 0.000 1.397 2 K HN 1.793 nan 8.250 nan 0.000 0.422 3 c N 0.199 118.390 118.600 -0.683 0.000 3.090 3 c HA 0.892 5.462 4.570 -0.001 0.000 0.305 3 c C -1.196 172.830 174.090 -0.108 0.000 1.292 3 c CA -0.752 55.444 56.329 -0.222 0.000 1.482 3 c CB 1.040 43.503 42.510 -0.079 0.000 1.897 3 c HN 0.575 nan 8.230 nan 0.000 0.469 4 V N 1.822 121.715 119.914 -0.035 0.000 2.789 4 V HA 0.693 4.812 4.120 -0.001 0.000 0.311 4 V C 0.217 176.320 176.094 0.016 0.000 1.073 4 V CA 0.211 62.507 62.300 -0.005 0.000 0.921 4 V CB 2.111 33.938 31.823 0.005 0.000 1.009 4 V HN 1.408 nan 8.190 nan 0.000 0.426 5 S N 4.356 120.051 115.700 -0.009 0.000 2.537 5 S HA 0.075 4.544 4.470 -0.001 0.000 0.286 5 S C 0.882 175.470 174.600 -0.021 0.000 1.299 5 S CA 0.613 58.792 58.200 -0.034 0.000 1.067 5 S CB 0.158 63.349 63.200 -0.015 0.000 0.864 5 S HN 0.935 nan 8.310 nan 0.000 0.494 6 Y N 3.229 123.583 120.300 0.090 0.000 2.483 6 Y HA 0.158 4.707 4.550 -0.002 0.000 0.291 6 Y C 2.007 177.945 175.900 0.063 0.000 1.143 6 Y CA 0.745 58.882 58.100 0.062 0.000 1.289 6 Y CB -1.070 37.416 38.460 0.044 0.000 0.983 6 Y HN 0.617 nan 8.280 nan 0.000 0.556 7 G N 0.827 109.412 108.800 -0.357 0.000 2.470 7 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.220 7 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.220 7 G C 1.533 176.457 174.900 0.041 0.000 1.121 7 G CA 1.132 46.088 45.100 -0.240 0.000 0.766 7 G HN 0.400 nan 8.290 nan 0.000 0.553 8 V N 1.050 121.018 119.914 0.090 0.000 2.261 8 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 8 V C 3.057 179.174 176.094 0.037 0.000 1.047 8 V CA 2.314 64.663 62.300 0.082 0.000 1.015 8 V CB -0.772 31.094 31.823 0.072 0.000 0.642 8 V HN 0.368 nan 8.190 nan 0.000 0.446 9 S N -1.072 114.657 115.700 0.048 0.000 2.356 9 S HA -0.279 4.191 4.470 -0.001 0.000 0.223 9 S C 2.034 176.660 174.600 0.044 0.000 1.032 9 S CA 1.703 59.927 58.200 0.040 0.000 1.005 9 S CB -0.367 62.869 63.200 0.060 0.000 0.867 9 S HN 0.630 nan 8.310 nan 0.000 0.449 10 Q N 0.545 120.387 119.800 0.071 0.000 2.181 10 Q HA -0.130 4.209 4.340 -0.001 0.000 0.205 10 Q C 1.930 177.950 176.000 0.034 0.000 0.980 10 Q CA 1.381 57.222 55.803 0.064 0.000 0.862 10 Q CB -0.257 28.548 28.738 0.111 0.000 0.905 10 Q HN 0.809 nan 8.270 nan 0.000 0.429 11 I N -3.355 117.230 120.570 0.026 0.000 3.793 11 I HA 0.109 4.279 4.170 -0.001 0.000 0.315 11 I C -0.101 176.027 176.117 0.018 0.000 1.275 11 I CA 0.204 61.519 61.300 0.026 0.000 1.214 11 I CB 0.213 38.240 38.000 0.045 0.000 1.018 11 I HN -0.007 nan 8.210 nan 0.000 0.439 12 K N 0.411 120.814 120.400 0.004 0.000 3.291 12 K HA -0.213 4.107 4.320 -0.001 0.000 0.290 12 K C 1.230 177.799 176.600 -0.051 0.000 1.235 12 K CA 0.412 56.691 56.287 -0.014 0.000 0.848 12 K CB -1.926 30.575 32.500 0.002 0.000 1.295 12 K HN 0.615 nan 8.250 nan 0.000 0.497 13 A N 0.581 123.346 122.820 -0.092 0.000 1.933 13 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 13 A C -0.603 176.692 177.584 -0.482 0.000 1.175 13 A CA 1.456 53.356 52.037 -0.228 0.000 0.628 13 A CB -0.712 18.155 19.000 -0.221 0.000 0.814 13 A HN 0.276 nan 8.150 nan 0.000 0.444 14 P HA -0.099 nan 4.420 nan 0.000 0.219 14 P C 1.579 178.809 177.300 -0.117 0.000 1.146 14 P CA 1.631 64.570 63.100 -0.267 0.000 0.808 14 P CB -0.079 31.568 31.700 -0.089 0.000 0.779 15 A N -0.580 122.195 122.820 -0.075 0.000 1.933 15 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 15 A C 2.155 179.755 177.584 0.026 0.000 1.175 15 A CA 1.350 53.380 52.037 -0.011 0.000 0.628 15 A CB -1.498 17.502 19.000 0.000 0.000 0.814 15 A HN 0.140 nan 8.150 nan 0.000 0.444 16 L N -1.743 119.491 121.223 0.019 0.000 2.131 16 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 16 L C 2.465 179.448 176.870 0.188 0.000 1.087 16 L CA 1.146 56.064 54.840 0.130 0.000 0.767 16 L CB -0.859 41.279 42.059 0.131 0.000 0.917 16 L HN 0.542 nan 8.230 nan 0.000 0.441 17 H N -0.353 118.750 119.070 0.055 0.000 2.319 17 H HA -0.176 4.379 4.556 -0.001 0.000 0.299 17 H C 2.568 177.889 175.328 -0.012 0.000 1.092 17 H CA 1.416 57.475 56.048 0.018 0.000 1.302 17 H CB 0.003 29.774 29.762 0.015 0.000 1.373 17 H HN 0.402 nan 8.280 nan 0.000 0.497 18 S N 0.725 116.491 115.700 0.109 0.000 2.423 18 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 18 S C 1.882 176.483 174.600 0.002 0.000 1.014 18 S CA 1.056 59.280 58.200 0.041 0.000 0.965 18 S CB -0.069 63.151 63.200 0.034 0.000 0.785 18 S HN 0.444 nan 8.310 nan 0.000 0.495 19 Q N 0.530 120.335 119.800 0.008 0.000 2.451 19 Q HA 0.288 4.627 4.340 -0.001 0.000 0.206 19 Q C 1.093 176.916 176.000 -0.295 0.000 0.947 19 Q CA 0.368 56.140 55.803 -0.051 0.000 0.937 19 Q CB 0.065 28.875 28.738 0.119 0.000 1.025 19 Q HN 0.831 nan 8.270 nan 0.000 0.511 20 G N 0.092 108.724 108.800 -0.280 0.000 2.130 20 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 20 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 20 G C -0.815 173.809 174.900 -0.460 0.000 0.999 20 G CA -0.475 44.403 45.100 -0.371 0.000 0.686 20 G HN 0.238 nan 8.290 nan 0.000 0.515 21 Y N 0.919 121.227 120.300 0.014 0.000 2.402 21 Y HA 0.557 5.106 4.550 -0.002 0.000 0.332 21 Y C 1.193 177.132 175.900 0.065 0.000 0.960 21 Y CA -0.474 57.632 58.100 0.009 0.000 1.228 21 Y CB 1.678 40.122 38.460 -0.026 0.000 1.120 21 Y HN 0.297 nan 8.280 nan 0.000 0.491 22 T N -2.107 112.519 114.554 0.120 0.000 3.231 22 T HA 0.417 4.766 4.350 -0.001 0.000 0.292 22 T C 1.198 175.915 174.700 0.029 0.000 1.001 22 T CA 0.050 62.168 62.100 0.030 0.000 0.920 22 T CB 0.063 68.857 68.868 -0.123 0.000 1.140 22 T HN 0.945 nan 8.240 nan 0.000 0.525 23 G N 1.240 110.082 108.800 0.072 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.242 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.242 23 G C 0.154 175.080 174.900 0.044 0.000 0.982 23 G CA 0.017 45.151 45.100 0.057 0.000 0.662 23 G HN 0.858 nan 8.290 nan 0.000 0.527 24 S N 0.148 115.870 115.700 0.037 0.000 2.546 24 S HA 0.329 4.798 4.470 -0.001 0.000 0.290 24 S C 1.417 176.039 174.600 0.037 0.000 1.290 24 S CA 1.194 59.410 58.200 0.027 0.000 1.069 24 S CB -0.315 62.892 63.200 0.012 0.000 0.846 24 S HN 1.049 nan 8.310 nan 0.000 0.495 25 N N 0.664 119.388 118.700 0.039 0.000 2.878 25 N HA -0.158 4.581 4.740 -0.001 0.000 0.247 25 N C -0.868 174.680 175.510 0.063 0.000 1.021 25 N CA 0.636 53.715 53.050 0.049 0.000 0.873 25 N CB -1.292 37.217 38.487 0.038 0.000 1.128 25 N HN 0.285 nan 8.380 nan 0.000 0.571 26 V N 0.932 120.889 119.914 0.072 0.000 2.472 26 V HA 0.264 4.383 4.120 -0.001 0.000 0.290 26 V C 0.417 176.586 176.094 0.124 0.000 1.037 26 V CA -0.436 61.914 62.300 0.083 0.000 0.908 26 V CB 1.802 33.668 31.823 0.073 0.000 0.985 26 V HN 0.040 nan 8.190 nan 0.000 0.454 27 K N 3.900 124.384 120.400 0.140 0.000 2.281 27 K HA 0.615 4.934 4.320 -0.001 0.000 0.272 27 K C -1.221 175.483 176.600 0.174 0.000 1.048 27 K CA -0.414 55.995 56.287 0.205 0.000 0.898 27 K CB 1.605 34.171 32.500 0.110 0.000 1.128 27 K HN 0.462 nan 8.250 nan 0.000 0.460 28 V N 2.025 122.096 119.914 0.262 0.000 2.444 28 V HA 0.442 4.561 4.120 -0.001 0.000 0.294 28 V C -0.207 176.061 176.094 0.291 0.000 1.022 28 V CA -1.121 61.304 62.300 0.208 0.000 0.850 28 V CB 1.480 33.391 31.823 0.146 0.000 0.992 28 V HN 0.818 nan 8.190 nan 0.000 0.426 29 A N 4.649 127.611 122.820 0.237 0.000 2.260 29 A HA 0.723 5.042 4.320 -0.001 0.000 0.308 29 A C -0.360 177.342 177.584 0.198 0.000 1.254 29 A CA -0.415 51.789 52.037 0.280 0.000 0.874 29 A CB 0.803 19.986 19.000 0.306 0.000 1.153 29 A HN 0.723 nan 8.150 nan 0.000 0.527 30 V N 5.082 125.102 119.914 0.176 0.000 2.334 30 V HA 0.215 4.334 4.120 -0.001 0.000 0.267 30 V C -0.087 176.078 176.094 0.118 0.000 1.040 30 V CA 0.075 62.450 62.300 0.124 0.000 0.866 30 V CB 0.546 32.424 31.823 0.092 0.000 1.019 30 V HN 0.714 nan 8.190 nan 0.000 0.468 31 I N 5.306 125.950 120.570 0.123 0.000 2.310 31 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 31 I C 0.135 176.328 176.117 0.126 0.000 1.073 31 I CA 0.364 61.738 61.300 0.123 0.000 1.216 31 I CB 0.433 38.512 38.000 0.132 0.000 1.415 31 I HN 0.618 nan 8.210 nan 0.000 0.480 32 D N 2.180 122.651 120.400 0.119 0.000 3.557 32 D HA 0.124 4.764 4.640 -0.001 0.000 0.331 32 D C 0.703 177.066 176.300 0.104 0.000 1.442 32 D CA -0.103 53.981 54.000 0.140 0.000 0.971 32 D CB 1.381 42.285 40.800 0.174 0.000 1.423 32 D HN 0.252 nan 8.370 nan 0.000 0.604 33 S N -0.155 115.611 115.700 0.110 0.000 2.650 33 S HA 0.432 4.901 4.470 -0.001 0.000 0.219 33 S C 0.917 175.531 174.600 0.023 0.000 0.960 33 S CA 1.123 59.362 58.200 0.064 0.000 0.925 33 S CB -0.425 62.824 63.200 0.081 0.000 0.775 33 S HN 0.936 nan 8.310 nan 0.000 0.525 34 G N 0.338 109.142 108.800 0.007 0.000 2.566 34 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.599 34 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.599 34 G C -1.101 173.811 174.900 0.019 0.000 1.292 34 G CA -0.521 44.560 45.100 -0.030 0.000 0.922 34 G HN 0.652 nan 8.290 nan 0.000 0.514 35 I N 0.004 120.595 120.570 0.034 0.000 2.534 35 I HA 0.300 4.469 4.170 -0.001 0.000 0.288 35 I C -0.956 175.214 176.117 0.088 0.000 1.077 35 I CA -0.746 60.590 61.300 0.060 0.000 1.051 35 I CB 2.192 40.234 38.000 0.071 0.000 1.234 35 I HN 0.549 nan 8.210 nan 0.000 0.425 36 D N 3.975 124.409 120.400 0.058 0.000 2.416 36 D HA 0.046 4.686 4.640 -0.001 0.000 0.240 36 D C 1.339 177.677 176.300 0.063 0.000 1.250 36 D CA 0.099 54.138 54.000 0.065 0.000 0.967 36 D CB 0.862 41.694 40.800 0.054 0.000 1.059 36 D HN 0.578 nan 8.370 nan 0.000 0.512 37 S N 1.771 117.514 115.700 0.072 0.000 2.419 37 S HA -0.253 4.216 4.470 -0.001 0.000 0.235 37 S C 1.980 176.576 174.600 -0.008 0.000 1.019 37 S CA 1.060 59.262 58.200 0.002 0.000 0.982 37 S CB -0.540 62.597 63.200 -0.104 0.000 0.789 37 S HN 0.439 nan 8.310 nan 0.000 0.490 38 S N 1.115 116.820 115.700 0.009 0.000 2.465 38 S HA -0.180 4.289 4.470 -0.001 0.000 0.241 38 S C 0.877 175.483 174.600 0.011 0.000 1.000 38 S CA 0.275 58.473 58.200 -0.003 0.000 0.964 38 S CB -1.087 62.109 63.200 -0.006 0.000 0.763 38 S HN 0.706 nan 8.310 nan 0.000 0.512 39 H N 3.638 122.674 119.070 -0.056 0.000 2.929 39 H HA 0.171 4.726 4.556 -0.001 0.000 0.317 39 H C -1.607 173.688 175.328 -0.055 0.000 1.031 39 H CA -1.321 54.684 56.048 -0.072 0.000 1.466 39 H CB 1.345 31.044 29.762 -0.106 0.000 1.482 39 H HN 0.160 nan 8.280 nan 0.000 0.561 40 P HA -0.155 nan 4.420 nan 0.000 0.216 40 P C 0.832 178.220 177.300 0.145 0.000 1.150 40 P CA 1.151 64.292 63.100 0.069 0.000 0.843 40 P CB 0.472 32.173 31.700 0.001 0.000 0.787 41 D N -0.953 119.637 120.400 0.315 0.000 2.347 41 D HA 0.061 4.700 4.640 -0.001 0.000 0.215 41 D C 0.700 177.020 176.300 0.034 0.000 0.976 41 D CA 0.545 54.647 54.000 0.169 0.000 0.884 41 D CB -0.081 40.836 40.800 0.194 0.000 0.915 41 D HN 0.239 nan 8.370 nan 0.000 0.526 42 L N 0.661 121.900 121.223 0.026 0.000 2.322 42 L HA 0.358 4.697 4.340 -0.001 0.000 0.281 42 L C 0.158 177.007 176.870 -0.034 0.000 1.014 42 L CA -0.580 54.239 54.840 -0.034 0.000 0.815 42 L CB 1.957 43.971 42.059 -0.076 0.000 1.247 42 L HN -0.234 nan 8.230 nan 0.000 0.421 43 N N 2.286 120.953 118.700 -0.056 0.000 2.407 43 N HA 0.529 5.268 4.740 -0.001 0.000 0.277 43 N C -1.596 173.849 175.510 -0.108 0.000 0.995 43 N CA -0.479 52.522 53.050 -0.081 0.000 0.903 43 N CB 1.974 40.418 38.487 -0.072 0.000 1.218 43 N HN 0.302 nan 8.380 nan 0.000 0.487 44 V N 2.962 122.786 119.914 -0.150 0.000 2.384 44 V HA 0.385 4.504 4.120 -0.001 0.000 0.287 44 V C 1.061 176.987 176.094 -0.279 0.000 1.020 44 V CA -0.511 61.680 62.300 -0.182 0.000 0.850 44 V CB 1.025 32.789 31.823 -0.099 0.000 0.987 44 V HN 0.866 nan 8.190 nan 0.000 0.436 45 A N 3.485 126.071 122.820 -0.389 0.000 2.067 45 A HA 0.616 4.935 4.320 -0.001 0.000 0.217 45 A C 1.139 178.509 177.584 -0.358 0.000 1.156 45 A CA 1.204 52.959 52.037 -0.471 0.000 0.683 45 A CB -0.119 18.430 19.000 -0.753 0.000 0.808 45 A HN 1.409 nan 8.150 nan 0.000 0.455 46 G N -3.916 104.753 108.800 -0.219 0.000 2.323 46 G HA2 0.588 4.547 3.960 -0.001 0.000 0.291 46 G HA3 0.588 4.547 3.960 -0.001 0.000 0.291 46 G C -0.274 174.961 174.900 0.558 0.000 1.278 46 G CA 0.072 45.346 45.100 0.290 0.000 0.860 46 G HN 1.694 nan 8.290 nan 0.000 0.504 47 G N -1.963 107.147 108.800 0.517 0.000 2.343 47 G HA2 0.746 4.705 3.960 -0.001 0.000 0.289 47 G HA3 0.746 4.705 3.960 -0.001 0.000 0.289 47 G C -1.001 173.631 174.900 -0.448 0.000 1.295 47 G CA 1.010 46.081 45.100 -0.048 0.000 0.869 47 G HN 2.517 nan 8.290 nan 0.000 0.522 48 A N -1.128 121.178 122.820 -0.856 0.000 2.594 48 A HA 0.914 5.233 4.320 -0.001 0.000 0.296 48 A C -0.534 176.473 177.584 -0.962 0.000 1.061 48 A CA 0.548 52.010 52.037 -0.958 0.000 0.689 48 A CB 1.407 19.583 19.000 -1.374 0.000 1.280 48 A HN 2.104 nan 8.150 nan 0.000 0.406 49 S N 0.064 115.214 115.700 -0.917 0.000 2.501 49 S HA 0.770 5.240 4.470 -0.001 0.000 0.301 49 S C -0.826 173.153 174.600 -1.035 0.000 1.096 49 S CA -0.339 57.403 58.200 -0.765 0.000 1.063 49 S CB 0.278 63.174 63.200 -0.507 0.000 1.042 49 S HN 0.655 nan 8.310 nan 0.000 0.494 50 F N 2.726 122.501 119.950 -0.293 0.000 2.683 50 F HA 0.347 4.874 4.527 -0.001 0.000 0.306 50 F C -0.042 175.372 175.800 -0.644 0.000 1.102 50 F CA -0.328 57.485 58.000 -0.311 0.000 1.244 50 F CB 0.769 39.699 39.000 -0.117 0.000 1.029 50 F HN 0.269 nan 8.300 nan 0.000 0.545 51 V N 2.864 122.408 119.914 -0.616 0.000 2.318 51 V HA 0.182 4.302 4.120 -0.001 0.000 0.271 51 V C -1.448 174.266 176.094 -0.634 0.000 1.030 51 V CA -1.401 60.338 62.300 -0.935 0.000 0.844 51 V CB 1.114 32.575 31.823 -0.604 0.000 1.015 51 V HN -0.047 nan 8.190 nan 0.000 0.460 52 P HA -0.161 nan 4.420 nan 0.000 0.217 52 P C 1.660 178.826 177.300 -0.223 0.000 1.148 52 P CA 1.664 64.568 63.100 -0.327 0.000 0.828 52 P CB 0.184 31.758 31.700 -0.209 0.000 0.783 53 S N -2.025 113.542 115.700 -0.221 0.000 2.496 53 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 53 S C 0.674 175.194 174.600 -0.133 0.000 0.996 53 S CA 0.212 58.334 58.200 -0.129 0.000 0.927 53 S CB -0.522 62.637 63.200 -0.068 0.000 0.774 53 S HN 0.150 nan 8.310 nan 0.000 0.524 54 E N 1.522 121.608 120.200 -0.189 0.000 2.460 54 E HA 0.198 4.547 4.350 -0.001 0.000 0.249 54 E C 0.218 176.689 176.600 -0.215 0.000 0.962 54 E CA -0.070 56.231 56.400 -0.164 0.000 0.787 54 E CB 1.449 31.064 29.700 -0.141 0.000 1.341 54 E HN 0.455 nan 8.360 nan 0.000 0.407 55 T N -0.024 114.413 114.554 -0.194 0.000 2.962 55 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 55 T C 0.807 175.360 174.700 -0.245 0.000 1.088 55 T CA 0.512 62.483 62.100 -0.215 0.000 1.127 55 T CB 0.012 68.784 68.868 -0.160 0.000 0.883 55 T HN 0.083 nan 8.240 nan 0.000 0.493 56 N N 2.413 120.983 118.700 -0.218 0.000 2.437 56 N HA 0.329 5.069 4.740 -0.001 0.000 0.259 56 N C -1.938 173.376 175.510 -0.326 0.000 0.983 56 N CA -2.676 50.229 53.050 -0.242 0.000 0.937 56 N CB 2.170 40.586 38.487 -0.117 0.000 1.122 56 N HN 0.008 nan 8.380 nan 0.000 0.499 57 P HA 0.003 nan 4.420 nan 0.000 0.225 57 P C 0.509 177.534 177.300 -0.457 0.000 1.156 57 P CA 0.893 63.629 63.100 -0.606 0.000 0.787 57 P CB -0.038 31.126 31.700 -0.894 0.000 0.802 58 F N -0.391 119.509 119.950 -0.084 0.000 2.773 58 F HA 0.217 4.743 4.527 -0.002 0.000 0.304 58 F C 1.389 177.161 175.800 -0.048 0.000 1.129 58 F CA -0.264 57.699 58.000 -0.061 0.000 1.378 58 F CB -0.095 38.870 39.000 -0.058 0.000 1.095 58 F HN -0.057 nan 8.300 nan 0.000 0.565 59 Q N 1.441 121.253 119.800 0.020 0.000 2.330 59 Q HA 0.210 4.549 4.340 -0.001 0.000 0.269 59 Q C -1.706 174.287 176.000 -0.012 0.000 1.022 59 Q CA -0.695 55.112 55.803 0.006 0.000 0.796 59 Q CB 1.709 30.437 28.738 -0.016 0.000 1.271 59 Q HN 0.049 nan 8.270 nan 0.000 0.450 60 D N 2.916 123.322 120.400 0.010 0.000 2.461 60 D HA 0.221 4.860 4.640 -0.001 0.000 0.240 60 D C -0.130 176.178 176.300 0.015 0.000 1.094 60 D CA -0.368 53.640 54.000 0.014 0.000 0.868 60 D CB 0.868 41.686 40.800 0.032 0.000 1.062 60 D HN 0.528 nan 8.370 nan 0.000 0.530 61 N N 3.049 121.753 118.700 0.006 0.000 2.463 61 N HA -0.082 4.657 4.740 -0.001 0.000 0.181 61 N C 0.962 176.481 175.510 0.015 0.000 1.078 61 N CA 0.106 53.160 53.050 0.006 0.000 0.902 61 N CB 0.279 38.763 38.487 -0.005 0.000 0.970 61 N HN 0.494 nan 8.380 nan 0.000 0.451 62 N N 0.782 119.498 118.700 0.027 0.000 2.414 62 N HA -0.100 4.639 4.740 -0.001 0.000 0.189 62 N C 0.749 176.291 175.510 0.052 0.000 1.039 62 N CA 1.858 54.930 53.050 0.037 0.000 0.889 62 N CB 0.470 38.982 38.487 0.041 0.000 1.085 62 N HN 0.156 nan 8.380 nan 0.000 0.442 63 S N -1.956 113.785 115.700 0.069 0.000 1.538 63 S HA -0.173 4.296 4.470 -0.001 0.000 0.249 63 S C 1.225 175.891 174.600 0.109 0.000 0.938 63 S CA 0.677 58.922 58.200 0.074 0.000 1.162 63 S CB -2.080 61.153 63.200 0.056 0.000 1.368 63 S HN 0.550 nan 8.310 nan 0.000 0.522 64 H N 2.108 121.192 119.070 0.022 0.000 2.265 64 H HA -0.051 4.504 4.556 -0.002 0.000 0.295 64 H C 2.344 177.707 175.328 0.058 0.000 1.084 64 H CA 2.777 58.843 56.048 0.030 0.000 1.261 64 H CB -1.014 28.756 29.762 0.013 0.000 1.360 64 H HN 0.666 nan 8.280 nan 0.000 0.487 65 G N -0.731 108.169 108.800 0.167 0.000 2.442 65 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.219 65 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.219 65 G C 1.787 176.711 174.900 0.040 0.000 1.141 65 G CA 1.415 46.573 45.100 0.098 0.000 0.763 65 G HN 0.446 nan 8.290 nan 0.000 0.554 66 T N -0.420 114.158 114.554 0.039 0.000 2.737 66 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 66 T C 2.029 176.712 174.700 -0.029 0.000 1.038 66 T CA 1.122 63.221 62.100 -0.001 0.000 1.144 66 T CB -0.393 68.480 68.868 0.009 0.000 0.866 66 T HN 0.380 nan 8.240 nan 0.000 0.434 67 H N 0.743 119.761 119.070 -0.087 0.000 2.353 67 H HA -0.045 4.511 4.556 -0.002 0.000 0.300 67 H C 2.225 177.479 175.328 -0.123 0.000 1.090 67 H CA 1.430 57.416 56.048 -0.104 0.000 1.327 67 H CB -0.225 29.480 29.762 -0.096 0.000 1.383 67 H HN 0.159 nan 8.280 nan 0.000 0.508 68 V N 1.094 120.992 119.914 -0.027 0.000 2.307 68 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 68 V C 3.037 179.083 176.094 -0.080 0.000 1.045 68 V CA 1.508 63.769 62.300 -0.066 0.000 1.024 68 V CB -1.188 30.584 31.823 -0.084 0.000 0.651 68 V HN 0.527 nan 8.190 nan 0.000 0.449 69 A N 0.708 123.491 122.820 -0.061 0.000 1.940 69 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 69 A C 2.410 179.934 177.584 -0.100 0.000 1.176 69 A CA 2.011 54.014 52.037 -0.056 0.000 0.631 69 A CB -1.242 17.741 19.000 -0.029 0.000 0.814 69 A HN 0.544 nan 8.150 nan 0.000 0.446 70 G N -1.297 107.409 108.800 -0.156 0.000 2.432 70 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.219 70 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.219 70 G C 1.529 176.318 174.900 -0.186 0.000 1.135 70 G CA 1.624 46.609 45.100 -0.192 0.000 0.767 70 G HN 0.450 nan 8.290 nan 0.000 0.550 71 T N 0.807 115.227 114.554 -0.224 0.000 2.737 71 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 71 T C 2.566 177.131 174.700 -0.225 0.000 1.038 71 T CA 1.086 63.018 62.100 -0.280 0.000 1.144 71 T CB -0.265 68.388 68.868 -0.358 0.000 0.866 71 T HN 0.056 nan 8.240 nan 0.000 0.434 72 V N 1.779 121.605 119.914 -0.147 0.000 2.255 72 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 72 V C 2.517 178.580 176.094 -0.052 0.000 1.051 72 V CA 1.657 63.912 62.300 -0.076 0.000 1.018 72 V CB -0.721 31.085 31.823 -0.029 0.000 0.641 72 V HN 0.430 nan 8.190 nan 0.000 0.445 73 L N -0.389 120.797 121.223 -0.062 0.000 2.141 73 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 73 L C 1.708 178.550 176.870 -0.047 0.000 1.094 73 L CA 0.717 55.526 54.840 -0.052 0.000 0.763 73 L CB -0.628 41.397 42.059 -0.056 0.000 0.908 73 L HN 0.377 nan 8.230 nan 0.000 0.437 85 A N 0.783 123.656 122.820 0.089 0.000 2.893 85 A HA 0.737 5.056 4.320 -0.001 0.000 0.333 85 A C -1.982 175.585 177.584 -0.027 0.000 1.152 85 A CA -1.001 51.065 52.037 0.049 0.000 0.782 85 A CB 0.769 19.809 19.000 0.066 0.000 1.108 85 A HN 0.282 nan 8.150 nan 0.000 0.469 86 P HA -0.136 nan 4.420 nan 0.000 0.218 86 P C 1.266 178.519 177.300 -0.079 0.000 1.146 86 P CA 1.641 64.672 63.100 -0.115 0.000 0.813 86 P CB 0.343 31.919 31.700 -0.207 0.000 0.778 87 S N -1.568 114.093 115.700 -0.064 0.000 2.575 87 S HA 0.292 4.761 4.470 -0.001 0.000 0.215 87 S C 1.023 175.618 174.600 -0.009 0.000 0.966 87 S CA -0.156 58.022 58.200 -0.036 0.000 0.911 87 S CB -0.340 62.838 63.200 -0.036 0.000 0.780 87 S HN 0.145 nan 8.310 nan 0.000 0.514 88 A N 1.891 124.713 122.820 0.004 0.000 2.462 88 A HA 0.446 4.765 4.320 -0.001 0.000 0.243 88 A C 0.346 177.948 177.584 0.030 0.000 1.076 88 A CA -0.170 51.887 52.037 0.034 0.000 0.773 88 A CB 0.162 19.189 19.000 0.045 0.000 1.010 88 A HN 0.238 nan 8.150 nan 0.000 0.493 89 S N 1.270 117.011 115.700 0.068 0.000 2.416 89 S HA 0.383 4.852 4.470 -0.001 0.000 0.287 89 S C -0.342 174.310 174.600 0.086 0.000 1.139 89 S CA -0.226 58.000 58.200 0.043 0.000 1.058 89 S CB 0.180 63.459 63.200 0.131 0.000 0.967 89 S HN 0.564 nan 8.310 nan 0.000 0.495 90 L N 4.625 125.810 121.223 -0.062 0.000 2.307 90 L HA 0.536 4.875 4.340 -0.001 0.000 0.282 90 L C -1.518 175.273 176.870 -0.132 0.000 1.051 90 L CA -0.331 54.514 54.840 0.010 0.000 0.804 90 L CB 0.577 42.634 42.059 -0.003 0.000 1.197 90 L HN 0.556 nan 8.230 nan 0.000 0.431 91 Y N 3.639 124.027 120.300 0.148 0.000 2.331 91 Y HA 0.630 5.179 4.550 -0.001 0.000 0.334 91 Y C 0.275 176.249 175.900 0.124 0.000 0.960 91 Y CA -0.896 57.321 58.100 0.196 0.000 1.130 91 Y CB 1.767 40.428 38.460 0.335 0.000 1.164 91 Y HN 0.657 nan 8.280 nan 0.000 0.458 92 A N 3.568 126.506 122.820 0.198 0.000 2.376 92 A HA 0.549 4.868 4.320 -0.001 0.000 0.298 92 A C -0.713 176.794 177.584 -0.128 0.000 1.271 92 A CA -0.435 51.633 52.037 0.051 0.000 0.926 92 A CB -0.368 18.674 19.000 0.071 0.000 1.141 92 A HN 0.547 nan 8.150 nan 0.000 0.539 93 V N 4.640 124.510 119.914 -0.074 0.000 2.257 93 V HA 0.206 4.325 4.120 -0.001 0.000 0.269 93 V C 0.415 176.479 176.094 -0.050 0.000 1.040 93 V CA -0.519 61.708 62.300 -0.122 0.000 0.813 93 V CB 0.688 32.511 31.823 0.001 0.000 1.065 93 V HN 0.854 nan 8.190 nan 0.000 0.457 94 K N 3.547 123.858 120.400 -0.148 0.000 2.285 94 K HA 0.407 4.726 4.320 -0.001 0.000 0.286 94 K C 0.536 177.137 176.600 0.002 0.000 1.072 94 K CA -0.086 56.143 56.287 -0.097 0.000 0.913 94 K CB 1.368 33.747 32.500 -0.201 0.000 1.067 94 K HN 0.582 nan 8.250 nan 0.000 0.479 95 V N 2.706 122.679 119.914 0.098 0.000 3.411 95 V HA 0.318 4.437 4.120 -0.001 0.000 0.287 95 V C -0.320 175.962 176.094 0.313 0.000 1.543 95 V CA -0.351 62.094 62.300 0.242 0.000 1.028 95 V CB 0.014 31.996 31.823 0.264 0.000 0.840 95 V HN 0.487 nan 8.190 nan 0.000 0.435 96 L N 1.383 122.720 121.223 0.189 0.000 2.381 96 L HA 0.916 5.255 4.340 -0.001 0.000 0.268 96 L C 0.763 177.699 176.870 0.110 0.000 0.997 96 L CA -0.286 54.666 54.840 0.187 0.000 0.818 96 L CB 1.695 43.814 42.059 0.100 0.000 1.310 96 L HN 0.203 nan 8.230 nan 0.000 0.416 97 G N 0.258 109.140 108.800 0.137 0.000 2.525 97 G HA2 0.432 4.391 3.960 -0.001 0.000 0.287 97 G HA3 0.432 4.391 3.960 -0.001 0.000 0.287 97 G C 0.949 175.871 174.900 0.037 0.000 1.350 97 G CA 0.146 45.284 45.100 0.064 0.000 1.039 97 G HN 0.789 nan 8.290 nan 0.000 0.513 98 A N -0.120 122.711 122.820 0.019 0.000 1.986 98 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 98 A C 1.930 179.521 177.584 0.012 0.000 1.171 98 A CA 2.425 54.469 52.037 0.012 0.000 0.640 98 A CB -0.519 18.484 19.000 0.005 0.000 0.811 98 A HN 0.667 nan 8.150 nan 0.000 0.451 99 D N -2.043 118.367 120.400 0.016 0.000 2.363 99 D HA 0.193 4.833 4.640 -0.001 0.000 0.220 99 D C 1.269 177.564 176.300 -0.008 0.000 0.994 99 D CA 1.147 55.152 54.000 0.007 0.000 0.890 99 D CB -0.734 40.073 40.800 0.013 0.000 0.906 99 D HN 0.924 nan 8.370 nan 0.000 0.530 100 G N 0.174 108.968 108.800 -0.010 0.000 2.176 100 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 100 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 100 G C 0.324 175.200 174.900 -0.039 0.000 0.979 100 G CA 0.579 45.646 45.100 -0.054 0.000 0.641 100 G HN 0.884 nan 8.290 nan 0.000 0.530 101 S N -0.507 115.197 115.700 0.006 0.000 2.617 101 S HA 0.887 5.356 4.470 -0.001 0.000 0.283 101 S C 0.208 174.862 174.600 0.091 0.000 1.189 101 S CA 0.525 58.734 58.200 0.016 0.000 1.036 101 S CB 2.476 65.671 63.200 -0.008 0.000 1.014 101 S HN 1.947 nan 8.310 nan 0.000 0.522 102 G N 0.997 109.817 108.800 0.033 0.000 2.673 102 G HA2 0.477 4.437 3.960 -0.001 0.000 0.292 102 G HA3 0.477 4.437 3.960 -0.001 0.000 0.292 102 G C -1.776 172.953 174.900 -0.285 0.000 1.450 102 G CA -0.801 44.312 45.100 0.022 0.000 0.837 102 G HN 0.612 nan 8.290 nan 0.000 0.505 103 Q N 0.274 119.600 119.800 -0.790 0.000 2.293 103 Q HA 0.213 4.552 4.340 -0.001 0.000 0.251 103 Q C 0.581 176.393 176.000 -0.314 0.000 0.930 103 Q CA -0.663 54.656 55.803 -0.808 0.000 0.893 103 Q CB 1.117 28.999 28.738 -1.427 0.000 1.215 103 Q HN 0.604 nan 8.270 nan 0.000 0.425 104 Y N 0.983 121.118 120.300 -0.274 0.000 2.193 104 Y HA -0.265 4.284 4.550 -0.001 0.000 0.285 104 Y C 2.405 178.248 175.900 -0.095 0.000 1.166 104 Y CA 1.582 59.601 58.100 -0.135 0.000 1.181 104 Y CB -0.896 37.507 38.460 -0.095 0.000 0.976 104 Y HN 0.659 nan 8.280 nan 0.000 0.520 105 S N -1.099 114.603 115.700 0.004 0.000 2.382 105 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 105 S C 1.812 176.503 174.600 0.152 0.000 1.027 105 S CA 1.170 59.393 58.200 0.037 0.000 0.991 105 S CB -0.875 62.334 63.200 0.016 0.000 0.823 105 S HN 0.443 nan 8.310 nan 0.000 0.469 106 W N 1.675 123.003 121.300 0.046 0.000 2.388 106 W HA 0.245 4.903 4.660 -0.002 0.000 0.294 106 W C 2.175 178.696 176.519 0.004 0.000 1.212 106 W CA -0.626 56.750 57.345 0.052 0.000 1.271 106 W CB -1.351 28.171 29.460 0.104 0.000 1.126 106 W HN 0.341 nan 8.180 nan 0.000 0.535 107 I N 0.205 120.910 120.570 0.224 0.000 2.179 107 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 107 I C 2.299 178.428 176.117 0.021 0.000 1.088 107 I CA 1.452 62.823 61.300 0.117 0.000 1.357 107 I CB -0.782 37.276 38.000 0.096 0.000 1.051 107 I HN -0.210 nan 8.210 nan 0.000 0.409 108 I N 0.971 121.537 120.570 -0.007 0.000 2.163 108 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 108 I C 2.162 178.207 176.117 -0.120 0.000 1.085 108 I CA 1.473 62.742 61.300 -0.052 0.000 1.347 108 I CB -0.636 37.340 38.000 -0.041 0.000 1.044 108 I HN 0.290 nan 8.210 nan 0.000 0.408 109 N N 1.043 119.620 118.700 -0.204 0.000 2.223 109 N HA -0.115 4.625 4.740 -0.001 0.000 0.185 109 N C 1.876 176.883 175.510 -0.838 0.000 1.016 109 N CA 1.521 54.251 53.050 -0.533 0.000 0.863 109 N CB -0.721 37.380 38.487 -0.643 0.000 0.983 109 N HN 0.474 nan 8.380 nan 0.000 0.429 110 G N 0.696 109.202 108.800 -0.490 0.000 2.403 110 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.216 110 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.216 110 G C 1.663 176.610 174.900 0.079 0.000 1.154 110 G CA 0.130 45.167 45.100 -0.105 0.000 0.784 110 G HN 0.230 nan 8.290 nan 0.000 0.538 111 I N 0.518 121.099 120.570 0.018 0.000 2.163 111 I HA -0.107 4.063 4.170 -0.001 0.000 0.240 111 I C 2.735 178.871 176.117 0.031 0.000 1.081 111 I CA 0.987 62.311 61.300 0.040 0.000 1.353 111 I CB -0.087 37.913 38.000 0.001 0.000 1.054 111 I HN 0.069 nan 8.210 nan 0.000 0.407 112 E N -0.100 120.089 120.200 -0.019 0.000 2.085 112 E HA -0.288 4.062 4.350 -0.001 0.000 0.194 112 E C 1.833 178.448 176.600 0.025 0.000 0.994 112 E CA 1.469 57.855 56.400 -0.023 0.000 0.801 112 E CB -0.404 29.262 29.700 -0.057 0.000 0.743 112 E HN 0.596 nan 8.360 nan 0.000 0.453 113 W N 1.598 122.845 121.300 -0.088 0.000 2.335 113 W HA -0.220 4.440 4.660 0.001 0.000 0.311 113 W C 2.483 179.014 176.519 0.019 0.000 1.213 113 W CA 2.564 59.930 57.345 0.035 0.000 1.274 113 W CB -0.361 29.241 29.460 0.237 0.000 1.148 113 W HN 0.067 nan 8.180 nan 0.000 0.498 114 A N 0.130 123.087 122.820 0.228 0.000 1.940 114 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 114 A C 1.944 179.455 177.584 -0.123 0.000 1.176 114 A CA 2.087 54.154 52.037 0.051 0.000 0.631 114 A CB -0.971 18.152 19.000 0.206 0.000 0.814 114 A HN 0.410 nan 8.150 nan 0.000 0.446 115 I N -0.381 120.137 120.570 -0.086 0.000 2.163 115 I HA -0.228 3.941 4.170 -0.001 0.000 0.240 115 I C 2.955 178.976 176.117 -0.160 0.000 1.081 115 I CA 1.131 62.372 61.300 -0.098 0.000 1.353 115 I CB -0.368 37.596 38.000 -0.060 0.000 1.054 115 I HN 0.313 nan 8.210 nan 0.000 0.407 116 A N 0.485 123.187 122.820 -0.196 0.000 1.972 116 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 116 A C 1.829 179.216 177.584 -0.328 0.000 1.169 116 A CA 1.605 53.507 52.037 -0.226 0.000 0.635 116 A CB -0.588 18.287 19.000 -0.209 0.000 0.810 116 A HN 0.462 nan 8.150 nan 0.000 0.446 117 N N 0.187 118.570 118.700 -0.528 0.000 2.314 117 N HA -0.002 4.737 4.740 -0.001 0.000 0.200 117 N C -0.616 174.633 175.510 -0.435 0.000 1.135 117 N CA 0.440 53.113 53.050 -0.627 0.000 0.835 117 N CB -0.284 37.447 38.487 -1.260 0.000 0.989 117 N HN 0.583 nan 8.380 nan 0.000 0.478 118 N N 0.193 118.720 118.700 -0.289 0.000 2.740 118 N HA -0.156 4.583 4.740 -0.001 0.000 0.248 118 N C -0.641 174.769 175.510 -0.167 0.000 1.062 118 N CA 0.333 53.274 53.050 -0.182 0.000 0.704 118 N CB -0.647 37.763 38.487 -0.129 0.000 0.968 118 N HN 0.170 nan 8.380 nan 0.000 0.547 119 M N 0.607 120.096 119.600 -0.184 0.000 2.239 119 M HA 0.034 4.513 4.480 -0.001 0.000 0.348 119 M C 1.323 177.604 176.300 -0.033 0.000 1.239 119 M CA 0.621 55.854 55.300 -0.113 0.000 1.114 119 M CB 0.372 32.930 32.600 -0.070 0.000 1.641 119 M HN 0.137 nan 8.290 nan 0.000 0.453 120 D N 1.557 121.961 120.400 0.007 0.000 2.162 120 D HA 0.062 4.701 4.640 -0.001 0.000 0.205 120 D C 0.135 176.466 176.300 0.051 0.000 0.964 120 D CA 1.145 55.165 54.000 0.033 0.000 0.847 120 D CB 0.569 41.399 40.800 0.050 0.000 0.988 120 D HN 0.309 nan 8.370 nan 0.000 0.480 121 V N 1.240 121.194 119.914 0.066 0.000 2.709 121 V HA 0.392 4.511 4.120 -0.001 0.000 0.308 121 V C -0.392 175.756 176.094 0.090 0.000 1.062 121 V CA -0.732 61.614 62.300 0.077 0.000 0.901 121 V CB 2.757 34.631 31.823 0.084 0.000 1.003 121 V HN -0.102 nan 8.190 nan 0.000 0.425 122 I N 3.349 123.971 120.570 0.085 0.000 2.474 122 I HA 0.478 4.647 4.170 -0.001 0.000 0.294 122 I C -0.435 175.738 176.117 0.093 0.000 1.005 122 I CA -0.385 60.974 61.300 0.098 0.000 1.113 122 I CB 2.032 40.087 38.000 0.091 0.000 1.289 122 I HN 0.685 nan 8.210 nan 0.000 0.436 123 N N 6.468 125.229 118.700 0.101 0.000 2.354 123 N HA 0.600 5.340 4.740 -0.001 0.000 0.287 123 N C -1.396 174.173 175.510 0.099 0.000 1.016 123 N CA -0.484 52.621 53.050 0.091 0.000 0.871 123 N CB 1.262 39.798 38.487 0.081 0.000 1.299 123 N HN 0.494 nan 8.380 nan 0.000 0.482 124 M N 2.400 122.058 119.600 0.095 0.000 1.987 124 M HA 0.246 4.725 4.480 -0.001 0.000 0.298 124 M C -0.704 175.662 176.300 0.111 0.000 0.892 124 M CA -0.413 54.948 55.300 0.103 0.000 0.885 124 M CB 1.501 34.156 32.600 0.092 0.000 1.469 124 M HN 0.405 nan 8.290 nan 0.000 0.389 125 S N 4.553 120.338 115.700 0.141 0.000 3.700 125 S HA 0.516 4.985 4.470 -0.001 0.000 0.192 125 S C -0.582 174.157 174.600 0.232 0.000 1.430 125 S CA -0.595 57.713 58.200 0.180 0.000 0.999 125 S CB -0.763 62.540 63.200 0.171 0.000 1.411 125 S HN 0.574 nan 8.310 nan 0.000 0.491 126 L N -2.065 119.242 121.223 0.140 0.000 2.622 126 L HA 1.070 5.409 4.340 -0.001 0.000 0.258 126 L C -0.539 176.386 176.870 0.091 0.000 0.996 126 L CA -0.644 54.256 54.840 0.100 0.000 0.858 126 L CB 1.143 43.263 42.059 0.100 0.000 1.449 126 L HN 0.188 nan 8.230 nan 0.000 0.411 127 G N -1.159 107.698 108.800 0.094 0.000 2.387 127 G HA2 0.686 4.645 3.960 -0.001 0.000 0.294 127 G HA3 0.686 4.645 3.960 -0.001 0.000 0.294 127 G C -1.428 173.557 174.900 0.142 0.000 1.509 127 G CA -0.088 45.079 45.100 0.111 0.000 0.806 127 G HN 1.166 nan 8.290 nan 0.000 0.546 128 G N -0.755 108.166 108.800 0.202 0.000 2.672 128 G HA2 0.727 4.687 3.960 -0.001 0.000 0.292 128 G HA3 0.727 4.687 3.960 -0.001 0.000 0.292 128 G C -1.968 173.071 174.900 0.231 0.000 1.375 128 G CA -1.051 44.173 45.100 0.207 0.000 0.890 128 G HN 0.410 nan 8.290 nan 0.000 0.476 129 P HA 0.053 nan 4.420 nan 0.000 0.225 129 P C 0.830 178.292 177.300 0.269 0.000 1.156 129 P CA 0.697 63.901 63.100 0.173 0.000 0.787 129 P CB 0.316 32.063 31.700 0.079 0.000 0.802 130 S N -1.530 114.282 115.700 0.188 0.000 2.566 130 S HA 0.762 5.231 4.470 -0.001 0.000 0.298 130 S C 0.143 174.563 174.600 -0.300 0.000 1.083 130 S CA -0.563 57.617 58.200 -0.035 0.000 0.978 130 S CB 2.055 65.233 63.200 -0.037 0.000 1.073 130 S HN 0.107 nan 8.310 nan 0.000 0.491 131 G N 0.541 108.773 108.800 -0.947 0.000 2.667 131 G HA2 0.725 4.685 3.960 -0.001 0.000 0.310 131 G HA3 0.725 4.685 3.960 -0.001 0.000 0.310 131 G C -0.655 174.134 174.900 -0.186 0.000 1.259 131 G CA -0.652 43.985 45.100 -0.772 0.000 1.019 131 G HN 1.416 nan 8.290 nan 0.000 0.496 132 S N -2.023 113.657 115.700 -0.035 0.000 2.627 132 S HA 0.646 5.115 4.470 -0.001 0.000 0.283 132 S C 0.975 175.568 174.600 -0.013 0.000 1.127 132 S CA 0.130 58.336 58.200 0.009 0.000 0.863 132 S CB 1.619 64.862 63.200 0.072 0.000 1.121 132 S HN 1.355 nan 8.310 nan 0.000 0.479 133 A N 1.158 123.963 122.820 -0.025 0.000 1.933 133 A HA 0.246 4.565 4.320 -0.001 0.000 0.218 133 A C 2.236 179.770 177.584 -0.085 0.000 1.175 133 A CA 1.762 53.767 52.037 -0.053 0.000 0.628 133 A CB -1.514 17.466 19.000 -0.034 0.000 0.814 133 A HN 1.381 nan 8.150 nan 0.000 0.444 134 A N -0.526 122.257 122.820 -0.062 0.000 1.877 134 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 134 A C 2.129 179.652 177.584 -0.100 0.000 1.186 134 A CA 1.693 53.692 52.037 -0.064 0.000 0.620 134 A CB -0.609 18.372 19.000 -0.032 0.000 0.822 134 A HN 0.607 nan 8.150 nan 0.000 0.443 135 L N -0.176 120.976 121.223 -0.118 0.000 2.056 135 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 135 L C 2.304 179.013 176.870 -0.269 0.000 1.078 135 L CA 2.456 57.199 54.840 -0.162 0.000 0.749 135 L CB -0.439 41.499 42.059 -0.201 0.000 0.901 135 L HN 0.417 nan 8.230 nan 0.000 0.433 136 K N -0.969 119.147 120.400 -0.475 0.000 2.148 136 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 136 K C 1.944 178.308 176.600 -0.394 0.000 1.050 136 K CA 1.002 56.785 56.287 -0.840 0.000 0.942 136 K CB -0.091 31.836 32.500 -0.955 0.000 0.724 136 K HN 0.438 nan 8.250 nan 0.000 0.446 137 A N 1.012 123.689 122.820 -0.239 0.000 1.930 137 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 137 A C 2.249 179.757 177.584 -0.126 0.000 1.175 137 A CA 1.701 53.648 52.037 -0.151 0.000 0.627 137 A CB -0.538 18.399 19.000 -0.105 0.000 0.815 137 A HN 0.429 nan 8.150 nan 0.000 0.443 138 A N 0.036 122.781 122.820 -0.126 0.000 1.873 138 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 138 A C 2.344 179.880 177.584 -0.080 0.000 1.186 138 A CA 2.139 54.122 52.037 -0.089 0.000 0.616 138 A CB -1.260 17.693 19.000 -0.078 0.000 0.823 138 A HN 1.123 nan 8.150 nan 0.000 0.442 139 V N -1.562 118.293 119.914 -0.099 0.000 2.407 139 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 139 V C 1.723 177.780 176.094 -0.061 0.000 1.055 139 V CA 2.502 64.764 62.300 -0.063 0.000 1.049 139 V CB -1.003 30.805 31.823 -0.025 0.000 0.662 139 V HN 0.377 nan 8.190 nan 0.000 0.455 140 D N 0.377 120.717 120.400 -0.099 0.000 2.149 140 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 140 D C 2.125 178.392 176.300 -0.056 0.000 0.972 140 D CA 1.642 55.596 54.000 -0.076 0.000 0.835 140 D CB -0.283 40.456 40.800 -0.103 0.000 0.966 140 D HN 0.545 nan 8.370 nan 0.000 0.476 141 K N 0.612 120.975 120.400 -0.061 0.000 2.097 141 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 141 K C 1.951 178.529 176.600 -0.036 0.000 1.050 141 K CA 1.069 57.328 56.287 -0.046 0.000 0.938 141 K CB 0.005 32.475 32.500 -0.050 0.000 0.718 141 K HN 0.026 nan 8.250 nan 0.000 0.442 142 A N 0.640 123.441 122.820 -0.032 0.000 1.933 142 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 142 A C 2.174 179.752 177.584 -0.011 0.000 1.175 142 A CA 1.511 53.537 52.037 -0.018 0.000 0.628 142 A CB -0.463 18.534 19.000 -0.006 0.000 0.814 142 A HN 0.168 nan 8.150 nan 0.000 0.444 143 V N -0.247 119.660 119.914 -0.012 0.000 2.323 143 V HA -0.192 3.928 4.120 -0.001 0.000 0.244 143 V C 3.031 179.117 176.094 -0.013 0.000 1.041 143 V CA 1.740 64.035 62.300 -0.007 0.000 1.025 143 V CB -1.296 30.524 31.823 -0.004 0.000 0.656 143 V HN 0.587 nan 8.190 nan 0.000 0.451 144 A N 0.115 122.924 122.820 -0.020 0.000 1.978 144 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 144 A C 2.285 179.858 177.584 -0.019 0.000 1.170 144 A CA 2.204 54.229 52.037 -0.020 0.000 0.636 144 A CB -0.573 18.412 19.000 -0.026 0.000 0.810 144 A HN 0.549 nan 8.150 nan 0.000 0.448 145 S N -1.595 114.093 115.700 -0.020 0.000 2.603 145 S HA 0.365 4.834 4.470 -0.001 0.000 0.220 145 S C 1.350 175.942 174.600 -0.015 0.000 0.967 145 S CA 0.771 58.958 58.200 -0.021 0.000 0.920 145 S CB 0.060 63.242 63.200 -0.030 0.000 0.773 145 S HN 1.666 nan 8.310 nan 0.000 0.529 146 G N 0.911 109.707 108.800 -0.007 0.000 2.157 146 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 146 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 146 G C 0.032 174.939 174.900 0.012 0.000 0.982 146 G CA -0.081 45.021 45.100 0.004 0.000 0.650 146 G HN 0.421 nan 8.290 nan 0.000 0.527 147 V N 0.870 120.789 119.914 0.009 0.000 2.546 147 V HA 0.551 4.670 4.120 -0.001 0.000 0.284 147 V C 0.985 177.096 176.094 0.029 0.000 1.050 147 V CA -0.785 61.525 62.300 0.018 0.000 0.981 147 V CB 1.877 33.707 31.823 0.012 0.000 0.990 147 V HN 0.214 nan 8.190 nan 0.000 0.474 148 V N 5.512 125.451 119.914 0.043 0.000 2.408 148 V HA 0.281 4.400 4.120 -0.001 0.000 0.267 148 V C -0.018 176.108 176.094 0.053 0.000 1.047 148 V CA -0.180 62.151 62.300 0.051 0.000 0.937 148 V CB 1.335 33.197 31.823 0.065 0.000 0.999 148 V HN 0.641 nan 8.190 nan 0.000 0.472 149 V N 6.234 126.177 119.914 0.049 0.000 2.409 149 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 149 V C -0.222 175.907 176.094 0.058 0.000 1.020 149 V CA -0.549 61.784 62.300 0.054 0.000 0.848 149 V CB 1.796 33.648 31.823 0.048 0.000 0.990 149 V HN 0.566 nan 8.190 nan 0.000 0.430 150 V N 3.358 123.311 119.914 0.065 0.000 2.735 150 V HA 0.979 5.098 4.120 -0.001 0.000 0.310 150 V C 0.098 176.233 176.094 0.068 0.000 1.061 150 V CA -0.358 61.980 62.300 0.065 0.000 0.913 150 V CB 1.839 33.703 31.823 0.069 0.000 1.005 150 V HN 1.088 nan 8.190 nan 0.000 0.428 151 A N 2.709 125.567 122.820 0.062 0.000 2.587 151 A HA 0.949 5.268 4.320 -0.001 0.000 0.293 151 A C -0.302 177.316 177.584 0.057 0.000 1.087 151 A CA -0.276 51.799 52.037 0.064 0.000 0.692 151 A CB 1.599 20.634 19.000 0.058 0.000 1.291 151 A HN 1.558 nan 8.150 nan 0.000 0.407 152 A N 0.296 123.156 122.820 0.066 0.000 2.477 152 A HA 0.532 4.851 4.320 -0.001 0.000 0.246 152 A C 1.312 178.916 177.584 0.034 0.000 1.078 152 A CA 0.418 52.495 52.037 0.067 0.000 0.770 152 A CB -0.004 19.050 19.000 0.089 0.000 1.011 152 A HN 2.177 nan 8.150 nan 0.000 0.494 153 A N 2.198 125.032 122.820 0.023 0.000 1.968 153 A HA 0.462 4.782 4.320 -0.001 0.000 0.217 153 A C 1.458 179.026 177.584 -0.027 0.000 1.169 153 A CA 1.664 53.687 52.037 -0.024 0.000 0.638 153 A CB -0.768 18.204 19.000 -0.045 0.000 0.812 153 A HN 2.804 nan 8.150 nan 0.000 0.446 154 G N -1.622 107.192 108.800 0.023 0.000 2.423 154 G HA2 0.067 4.027 3.960 -0.001 0.000 0.684 154 G HA3 0.067 4.027 3.960 -0.001 0.000 0.684 154 G C -0.918 174.037 174.900 0.092 0.000 1.309 154 G CA -0.224 44.899 45.100 0.039 0.000 0.950 154 G HN 0.259 nan 8.290 nan 0.000 0.587 155 N N 0.486 119.240 118.700 0.090 0.000 2.538 155 N HA 0.219 4.958 4.740 -0.001 0.000 0.291 155 N C 0.718 176.299 175.510 0.118 0.000 1.323 155 N CA -0.255 52.887 53.050 0.153 0.000 0.934 155 N CB 1.140 39.636 38.487 0.014 0.000 1.255 155 N HN 0.520 nan 8.380 nan 0.000 0.509 156 E N 0.185 120.431 120.200 0.077 0.000 2.489 156 E HA 0.124 4.473 4.350 -0.001 0.000 0.193 156 E C 1.398 178.027 176.600 0.050 0.000 1.057 156 E CA -0.053 56.376 56.400 0.047 0.000 0.866 156 E CB 0.124 29.832 29.700 0.013 0.000 0.916 156 E HN 0.454 nan 8.360 nan 0.000 0.500 157 G N 1.615 110.456 108.800 0.067 0.000 2.574 157 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.286 157 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.286 157 G C 0.354 175.275 174.900 0.035 0.000 1.212 157 G CA 0.765 45.898 45.100 0.055 0.000 0.979 157 G HN 0.417 nan 8.290 nan 0.000 0.557 158 T N -3.462 111.128 114.554 0.061 0.000 2.932 158 T HA 0.706 5.055 4.350 -0.001 0.000 0.289 158 T C -0.026 174.720 174.700 0.077 0.000 1.039 158 T CA 0.625 62.777 62.100 0.088 0.000 1.024 158 T CB 2.122 71.092 68.868 0.169 0.000 1.090 158 T HN 1.968 nan 8.240 nan 0.000 0.496 159 S N 1.082 116.835 115.700 0.088 0.000 2.440 159 S HA 0.561 5.030 4.470 -0.001 0.000 0.142 159 S C 0.926 175.576 174.600 0.082 0.000 1.578 159 S CA 0.423 58.664 58.200 0.068 0.000 1.260 159 S CB -0.870 62.357 63.200 0.046 0.000 1.407 159 S HN 1.932 nan 8.310 nan 0.000 0.392 160 G N 3.100 111.952 108.800 0.087 0.000 2.602 160 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.310 160 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.310 160 G C 1.096 176.042 174.900 0.077 0.000 1.183 160 G CA 1.037 46.179 45.100 0.069 0.000 0.979 160 G HN 1.785 nan 8.290 nan 0.000 0.545 161 S N -0.317 115.400 115.700 0.027 0.000 2.540 161 S HA 0.558 5.027 4.470 -0.001 0.000 0.218 161 S C 0.950 175.609 174.600 0.100 0.000 0.977 161 S CA 1.115 59.285 58.200 -0.050 0.000 0.918 161 S CB 0.333 63.461 63.200 -0.120 0.000 0.806 161 S HN 0.993 nan 8.310 nan 0.000 0.496 162 S N 3.216 119.003 115.700 0.144 0.000 2.565 162 S HA 0.469 4.938 4.470 -0.001 0.000 0.274 162 S C 0.288 174.978 174.600 0.150 0.000 1.309 162 S CA -0.537 57.738 58.200 0.125 0.000 1.043 162 S CB 1.096 64.335 63.200 0.065 0.000 0.939 162 S HN 0.692 nan 8.310 nan 0.000 0.504 163 S N 1.281 117.014 115.700 0.056 0.000 2.548 163 S HA 0.270 4.739 4.470 -0.001 0.000 0.277 163 S C 0.906 175.446 174.600 -0.100 0.000 1.315 163 S CA -0.390 57.749 58.200 -0.101 0.000 1.050 163 S CB 0.853 63.968 63.200 -0.142 0.000 0.918 163 S HN 0.827 nan 8.310 nan 0.000 0.497 164 T N -1.473 112.984 114.554 -0.162 0.000 3.084 164 T HA 0.228 4.577 4.350 -0.001 0.000 0.270 164 T C 0.204 174.821 174.700 -0.139 0.000 1.008 164 T CA -0.368 61.665 62.100 -0.112 0.000 0.900 164 T CB -0.392 68.433 68.868 -0.071 0.000 1.084 164 T HN 0.433 nan 8.240 nan 0.000 0.538 165 V N 2.265 122.058 119.914 -0.202 0.000 2.599 165 V HA 0.538 4.657 4.120 -0.001 0.000 0.300 165 V C 1.352 177.288 176.094 -0.263 0.000 1.034 165 V CA -0.046 62.122 62.300 -0.220 0.000 1.115 165 V CB 0.433 32.105 31.823 -0.252 0.000 0.934 165 V HN 0.617 nan 8.190 nan 0.000 0.485 166 G N 3.006 111.690 108.800 -0.194 0.000 2.511 166 G HA2 0.537 4.496 3.960 -0.001 0.000 0.316 166 G HA3 0.537 4.496 3.960 -0.001 0.000 0.316 166 G C -1.261 173.477 174.900 -0.271 0.000 1.210 166 G CA -0.588 44.409 45.100 -0.172 0.000 0.969 166 G HN 0.520 nan 8.290 nan 0.000 0.492 167 Y N 0.142 120.371 120.300 -0.118 0.000 2.299 167 Y HA 0.303 4.852 4.550 -0.002 0.000 0.326 167 Y C -0.999 174.848 175.900 -0.089 0.000 1.164 167 Y CA -1.768 56.216 58.100 -0.194 0.000 1.234 167 Y CB 2.083 40.408 38.460 -0.225 0.000 1.219 167 Y HN 0.330 nan 8.280 nan 0.000 0.497 168 P HA 0.020 nan 4.420 nan 0.000 0.249 168 P C 1.255 178.581 177.300 0.043 0.000 1.229 168 P CA 0.754 63.948 63.100 0.156 0.000 0.788 168 P CB 0.179 32.020 31.700 0.235 0.000 1.072 169 G N 1.702 110.472 108.800 -0.050 0.000 2.513 169 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 169 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 169 G C 1.679 176.489 174.900 -0.150 0.000 1.160 169 G CA 0.732 45.787 45.100 -0.076 0.000 0.767 169 G HN 0.279 nan 8.290 nan 0.000 0.571 170 K N -0.631 119.554 120.400 -0.358 0.000 2.152 170 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 170 K C 0.125 176.540 176.600 -0.309 0.000 1.048 170 K CA 0.199 56.199 56.287 -0.480 0.000 0.933 170 K CB -0.217 31.761 32.500 -0.870 0.000 0.721 170 K HN 0.343 nan 8.250 nan 0.000 0.447 171 Y N 1.277 121.541 120.300 -0.060 0.000 2.620 171 Y HA -0.007 4.542 4.550 -0.002 0.000 0.330 171 Y C -1.471 174.421 175.900 -0.013 0.000 1.186 171 Y CA -2.349 55.755 58.100 0.007 0.000 1.467 171 Y CB 0.018 38.510 38.460 0.053 0.000 1.262 171 Y HN 0.149 nan 8.280 nan 0.000 0.550 172 P HA -0.216 nan 4.420 nan 0.000 0.217 172 P C 1.395 178.733 177.300 0.063 0.000 1.148 172 P CA 2.163 65.306 63.100 0.072 0.000 0.828 172 P CB 0.038 31.772 31.700 0.057 0.000 0.783 173 S N -1.694 114.052 115.700 0.076 0.000 2.447 173 S HA -0.012 4.457 4.470 -0.001 0.000 0.233 173 S C 0.864 175.495 174.600 0.052 0.000 1.006 173 S CA 0.318 58.545 58.200 0.046 0.000 0.957 173 S CB -1.104 62.109 63.200 0.022 0.000 0.773 173 S HN -0.065 nan 8.310 nan 0.000 0.507 174 V N 2.547 122.507 119.914 0.078 0.000 2.394 174 V HA 0.416 4.536 4.120 -0.001 0.000 0.282 174 V C -0.078 176.044 176.094 0.047 0.000 1.031 174 V CA -0.970 61.373 62.300 0.072 0.000 0.881 174 V CB 1.110 32.998 31.823 0.107 0.000 0.982 174 V HN 0.354 nan 8.190 nan 0.000 0.451 175 I N 4.353 124.947 120.570 0.041 0.000 2.505 175 I HA 0.363 4.532 4.170 -0.001 0.000 0.287 175 I C 0.790 176.923 176.117 0.027 0.000 1.104 175 I CA 0.596 61.915 61.300 0.032 0.000 1.387 175 I CB 0.625 38.648 38.000 0.039 0.000 1.404 175 I HN 0.701 nan 8.210 nan 0.000 0.528 176 A N 7.220 130.044 122.820 0.007 0.000 2.249 176 A HA 0.683 5.002 4.320 -0.001 0.000 0.314 176 A C -0.412 177.172 177.584 -0.001 0.000 1.290 176 A CA -0.512 51.519 52.037 -0.010 0.000 0.893 176 A CB 0.557 19.526 19.000 -0.052 0.000 1.165 176 A HN 0.476 nan 8.150 nan 0.000 0.530 177 V N 2.775 122.699 119.914 0.017 0.000 2.370 177 V HA 0.664 4.783 4.120 -0.001 0.000 0.283 177 V C 0.948 177.060 176.094 0.030 0.000 1.023 177 V CA -0.188 62.132 62.300 0.033 0.000 0.857 177 V CB 1.139 32.999 31.823 0.061 0.000 0.985 177 V HN 1.017 nan 8.190 nan 0.000 0.443 178 G N 2.767 111.576 108.800 0.014 0.000 2.488 178 G HA2 0.706 4.665 3.960 -0.001 0.000 0.318 178 G HA3 0.706 4.665 3.960 -0.001 0.000 0.318 178 G C -0.512 174.400 174.900 0.020 0.000 1.188 178 G CA -0.341 44.757 45.100 -0.003 0.000 0.944 178 G HN 1.121 nan 8.290 nan 0.000 0.495 179 A N -0.383 122.436 122.820 -0.001 0.000 2.318 179 A HA 0.717 5.036 4.320 -0.001 0.000 0.324 179 A C -0.031 177.508 177.584 -0.075 0.000 1.170 179 A CA -0.470 51.569 52.037 0.004 0.000 0.810 179 A CB 1.309 20.391 19.000 0.138 0.000 1.198 179 A HN 1.854 nan 8.150 nan 0.000 0.484 180 V N 0.409 120.323 119.914 0.001 0.000 3.019 180 V HA 0.834 4.953 4.120 -0.001 0.000 0.317 180 V C -0.303 175.833 176.094 0.071 0.000 1.094 180 V CA -0.698 61.620 62.300 0.030 0.000 1.000 180 V CB 1.698 33.577 31.823 0.094 0.000 1.060 180 V HN 0.942 nan 8.190 nan 0.000 0.443 181 D N 1.285 121.727 120.400 0.070 0.000 2.539 181 D HA 0.279 4.918 4.640 -0.001 0.000 0.276 181 D C 1.461 177.825 176.300 0.106 0.000 1.206 181 D CA 0.163 54.228 54.000 0.108 0.000 1.081 181 D CB 0.666 41.484 40.800 0.031 0.000 1.142 181 D HN 0.802 nan 8.370 nan 0.000 0.595 182 S N -1.234 114.426 115.700 -0.067 0.000 2.440 182 S HA -0.182 4.287 4.470 -0.001 0.000 0.238 182 S C 1.510 176.067 174.600 -0.071 0.000 1.010 182 S CA 1.180 59.261 58.200 -0.198 0.000 0.972 182 S CB -0.917 61.882 63.200 -0.669 0.000 0.774 182 S HN 0.582 nan 8.310 nan 0.000 0.501 183 S N 1.020 116.695 115.700 -0.042 0.000 2.614 183 S HA 0.264 4.733 4.470 -0.001 0.000 0.230 183 S C 0.404 175.008 174.600 0.008 0.000 0.952 183 S CA -0.128 58.060 58.200 -0.020 0.000 0.949 183 S CB -0.621 62.560 63.200 -0.031 0.000 0.786 183 S HN 0.461 nan 8.310 nan 0.000 0.478 184 N N 0.216 118.937 118.700 0.035 0.000 2.828 184 N HA -0.166 4.574 4.740 -0.001 0.000 0.248 184 N C -0.312 175.261 175.510 0.105 0.000 1.044 184 N CA 1.287 54.371 53.050 0.057 0.000 0.851 184 N CB -1.311 37.190 38.487 0.022 0.000 1.136 184 N HN 0.643 nan 8.380 nan 0.000 0.572 185 Q N 0.996 120.853 119.800 0.096 0.000 2.259 185 Q HA 0.333 4.672 4.340 -0.001 0.000 0.249 185 Q C 0.237 176.307 176.000 0.116 0.000 0.914 185 Q CA -0.387 55.498 55.803 0.138 0.000 0.904 185 Q CB 0.827 29.601 28.738 0.059 0.000 1.213 185 Q HN 0.204 nan 8.270 nan 0.000 0.428 186 R N 1.848 122.417 120.500 0.114 0.000 2.570 186 R HA 0.350 4.689 4.340 -0.001 0.000 0.277 186 R C -0.848 175.331 176.300 -0.201 0.000 1.039 186 R CA 0.179 56.175 56.100 -0.174 0.000 1.065 186 R CB 0.346 30.357 30.300 -0.481 0.000 0.964 186 R HN 0.742 nan 8.270 nan 0.000 0.428 187 A N 2.666 125.285 122.820 -0.334 0.000 2.388 187 A HA 0.110 4.429 4.320 -0.001 0.000 0.257 187 A C 1.391 178.648 177.584 -0.544 0.000 1.095 187 A CA 0.197 51.911 52.037 -0.538 0.000 0.791 187 A CB 0.783 19.167 19.000 -1.028 0.000 1.029 187 A HN 1.013 nan 8.150 nan 0.000 0.489 188 S N 1.971 117.456 115.700 -0.358 0.000 2.392 188 S HA -0.274 4.195 4.470 -0.001 0.000 0.232 188 S C 1.471 176.005 174.600 -0.110 0.000 1.041 188 S CA 2.224 60.324 58.200 -0.167 0.000 1.026 188 S CB -0.921 62.244 63.200 -0.058 0.000 0.845 188 S HN 1.310 nan 8.310 nan 0.000 0.465 189 F N 1.916 121.868 119.950 0.005 0.000 2.456 189 F HA 0.433 4.960 4.527 -0.000 0.000 0.298 189 F C 1.158 176.952 175.800 -0.010 0.000 1.104 189 F CA -0.221 57.781 58.000 0.003 0.000 1.435 189 F CB -1.278 37.728 39.000 0.010 0.000 1.078 189 F HN 0.144 nan 8.300 nan 0.000 0.546 190 S N 1.445 117.020 115.700 -0.209 0.000 2.544 190 S HA 0.101 4.570 4.470 -0.001 0.000 0.290 190 S C 0.516 175.088 174.600 -0.047 0.000 1.276 190 S CA -0.360 57.797 58.200 -0.072 0.000 1.075 190 S CB -0.184 62.871 63.200 -0.242 0.000 0.849 190 S HN 0.396 nan 8.310 nan 0.000 0.494 191 S N 2.839 118.529 115.700 -0.017 0.000 2.568 191 S HA 0.329 4.798 4.470 -0.001 0.000 0.282 191 S C 0.074 174.559 174.600 -0.191 0.000 1.338 191 S CA -0.355 57.796 58.200 -0.081 0.000 1.045 191 S CB 0.584 63.742 63.200 -0.070 0.000 0.873 191 S HN 0.780 nan 8.310 nan 0.000 0.516 192 V N -0.240 119.497 119.914 -0.296 0.000 3.046 192 V HA 1.104 5.223 4.120 -0.001 0.000 0.316 192 V C 0.211 175.827 176.094 -0.798 0.000 1.104 192 V CA -0.058 61.888 62.300 -0.591 0.000 1.006 192 V CB 1.199 32.632 31.823 -0.650 0.000 1.058 192 V HN 1.215 nan 8.190 nan 0.000 0.440 193 G N 1.595 109.657 108.800 -1.230 0.000 2.359 193 G HA2 0.276 4.235 3.960 -0.001 0.000 0.314 193 G HA3 0.276 4.235 3.960 -0.001 0.000 0.314 193 G C -2.646 171.949 174.900 -0.507 0.000 1.364 193 G CA 0.059 44.572 45.100 -0.978 0.000 0.978 193 G HN 0.666 nan 8.290 nan 0.000 0.615 194 P HA -0.004 nan 4.420 nan 0.000 0.222 194 P C 0.878 178.129 177.300 -0.082 0.000 1.147 194 P CA 1.363 64.430 63.100 -0.056 0.000 0.790 194 P CB 0.222 31.943 31.700 0.034 0.000 0.780 195 E N -0.510 119.614 120.200 -0.128 0.000 2.435 195 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 195 E C 0.740 177.272 176.600 -0.113 0.000 1.029 195 E CA -0.154 56.176 56.400 -0.117 0.000 0.865 195 E CB -0.673 28.932 29.700 -0.158 0.000 0.833 195 E HN 0.154 nan 8.360 nan 0.000 0.510 196 L N 1.690 122.832 121.223 -0.136 0.000 2.477 196 L HA 0.003 4.343 4.340 -0.001 0.000 0.272 196 L C 0.362 177.199 176.870 -0.056 0.000 1.157 196 L CA 0.707 55.478 54.840 -0.114 0.000 0.889 196 L CB 0.533 42.492 42.059 -0.168 0.000 1.158 196 L HN -0.038 nan 8.230 nan 0.000 0.473 197 D N 3.611 123.993 120.400 -0.030 0.000 2.566 197 D HA 0.119 4.758 4.640 -0.001 0.000 0.253 197 D C 0.079 176.390 176.300 0.018 0.000 0.992 197 D CA 1.217 55.215 54.000 -0.003 0.000 0.940 197 D CB 0.484 41.287 40.800 0.004 0.000 1.095 197 D HN 0.407 nan 8.370 nan 0.000 0.480 198 V N -1.905 118.024 119.914 0.024 0.000 3.159 198 V HA 0.625 4.744 4.120 -0.001 0.000 0.308 198 V C -1.058 175.063 176.094 0.046 0.000 1.190 198 V CA -1.036 61.290 62.300 0.043 0.000 1.037 198 V CB 2.693 34.543 31.823 0.045 0.000 1.060 198 V HN -0.155 nan 8.190 nan 0.000 0.437 199 M N 2.010 121.648 119.600 0.063 0.000 2.456 199 M HA 0.933 5.412 4.480 -0.001 0.000 0.324 199 M C -0.179 176.149 176.300 0.047 0.000 1.124 199 M CA -0.466 54.873 55.300 0.065 0.000 0.959 199 M CB 1.461 34.133 32.600 0.121 0.000 1.692 199 M HN 1.298 nan 8.290 nan 0.000 0.444 200 A N 3.370 126.204 122.820 0.024 0.000 2.594 200 A HA 0.954 5.273 4.320 -0.001 0.000 0.291 200 A C -2.866 174.664 177.584 -0.091 0.000 1.105 200 A CA -1.501 50.512 52.037 -0.040 0.000 0.694 200 A CB 1.567 20.566 19.000 -0.001 0.000 1.291 200 A HN 0.514 nan 8.150 nan 0.000 0.410 201 P HA 0.373 nan 4.420 nan 0.000 0.276 201 P C 0.511 177.714 177.300 -0.160 0.000 1.243 201 P CA 0.483 63.453 63.100 -0.217 0.000 0.768 201 P CB 1.008 32.487 31.700 -0.367 0.000 0.856 202 G N 1.908 110.745 108.800 0.062 0.000 4.765 202 G HA2 0.264 4.224 3.960 -0.001 0.000 0.276 202 G HA3 0.264 4.224 3.960 -0.001 0.000 0.276 202 G C -0.740 174.343 174.900 0.305 0.000 0.986 202 G CA 0.022 45.235 45.100 0.189 0.000 0.755 202 G HN 0.380 nan 8.290 nan 0.000 0.391 203 V N 1.224 121.320 119.914 0.303 0.000 2.409 203 V HA 0.464 4.583 4.120 -0.001 0.000 0.291 203 V C 0.508 176.812 176.094 0.351 0.000 1.020 203 V CA -0.439 62.061 62.300 0.333 0.000 0.848 203 V CB 1.139 33.115 31.823 0.256 0.000 0.990 203 V HN 0.451 nan 8.190 nan 0.000 0.430 204 S N 4.713 120.573 115.700 0.267 0.000 3.608 204 S HA -0.128 4.341 4.470 -0.001 0.000 0.382 204 S C -0.027 174.753 174.600 0.299 0.000 0.945 204 S CA 0.076 58.424 58.200 0.246 0.000 1.256 204 S CB -1.178 62.146 63.200 0.207 0.000 0.913 204 S HN 0.519 nan 8.310 nan 0.000 0.518 205 I N 1.165 121.879 120.570 0.240 0.000 2.352 205 I HA 0.192 4.362 4.170 -0.001 0.000 0.290 205 I C 1.033 177.323 176.117 0.289 0.000 1.036 205 I CA -0.737 60.681 61.300 0.196 0.000 1.336 205 I CB 0.684 38.789 38.000 0.176 0.000 1.407 205 I HN 0.583 nan 8.210 nan 0.000 0.497 206 c N 6.452 125.165 118.600 0.188 0.000 2.285 206 c HA 0.675 5.244 4.570 -0.001 0.000 0.335 206 c C 0.670 174.778 174.090 0.031 0.000 1.267 206 c CA 0.191 56.630 56.329 0.183 0.000 1.762 206 c CB 0.003 42.606 42.510 0.156 0.000 2.365 206 c HN 0.950 nan 8.230 nan 0.000 0.527 207 S N 2.630 118.286 115.700 -0.074 0.000 2.776 207 S HA 0.718 5.187 4.470 -0.001 0.000 0.292 207 S C -0.290 174.255 174.600 -0.092 0.000 1.187 207 S CA -0.015 57.993 58.200 -0.318 0.000 0.834 207 S CB 1.513 64.119 63.200 -0.990 0.000 1.199 207 S HN 0.966 nan 8.310 nan 0.000 0.514 208 T N 1.237 115.668 114.554 -0.205 0.000 2.930 208 T HA 0.577 4.926 4.350 -0.001 0.000 0.306 208 T C -0.212 174.387 174.700 -0.168 0.000 1.045 208 T CA -0.205 61.677 62.100 -0.363 0.000 1.134 208 T CB -0.266 68.185 68.868 -0.694 0.000 0.961 208 T HN 0.460 nan 8.240 nan 0.000 0.545 209 L N 2.703 123.858 121.223 -0.114 0.000 2.350 209 L HA 0.531 4.870 4.340 -0.001 0.000 0.260 209 L C -2.535 174.372 176.870 0.062 0.000 1.015 209 L CA -3.154 51.698 54.840 0.020 0.000 0.821 209 L CB 2.469 44.565 42.059 0.063 0.000 1.370 209 L HN 0.405 nan 8.230 nan 0.000 0.416 210 P HA 0.059 nan 4.420 nan 0.000 0.265 210 P C 0.248 177.557 177.300 0.015 0.000 1.187 210 P CA 0.586 63.715 63.100 0.049 0.000 0.766 210 P CB 0.433 32.152 31.700 0.032 0.000 0.820 211 G N 3.042 111.836 108.800 -0.011 0.000 2.353 211 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.294 211 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.294 211 G C 0.412 175.230 174.900 -0.136 0.000 1.077 211 G CA 0.142 45.203 45.100 -0.064 0.000 1.098 211 G HN 0.787 nan 8.290 nan 0.000 0.511 212 N N -1.598 116.919 118.700 -0.306 0.000 2.714 212 N HA -0.197 4.542 4.740 -0.001 0.000 0.252 212 N C 0.416 175.690 175.510 -0.394 0.000 1.014 212 N CA 2.218 54.905 53.050 -0.606 0.000 0.735 212 N CB -0.623 37.594 38.487 -0.449 0.000 0.924 212 N HN 1.015 nan 8.380 nan 0.000 0.540 213 K N -0.254 119.990 120.400 -0.260 0.000 2.313 213 K HA 0.661 4.980 4.320 -0.001 0.000 0.235 213 K C -0.988 175.436 176.600 -0.294 0.000 1.035 213 K CA -0.590 55.616 56.287 -0.136 0.000 0.868 213 K CB 1.076 33.566 32.500 -0.017 0.000 1.232 213 K HN 0.127 nan 8.250 nan 0.000 0.459 214 Y N -1.353 119.033 120.300 0.142 0.000 2.519 214 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 214 Y C 0.017 175.984 175.900 0.110 0.000 1.089 214 Y CA -0.827 57.346 58.100 0.121 0.000 1.025 214 Y CB 2.839 41.357 38.460 0.096 0.000 1.318 214 Y HN 0.730 nan 8.280 nan 0.000 0.452 215 G N 0.246 109.220 108.800 0.289 0.000 2.466 215 G HA2 0.614 4.574 3.960 -0.001 0.000 0.291 215 G HA3 0.614 4.574 3.960 -0.001 0.000 0.291 215 G C -2.017 173.050 174.900 0.278 0.000 1.460 215 G CA -0.431 44.802 45.100 0.222 0.000 0.791 215 G HN 0.771 nan 8.290 nan 0.000 0.505 216 A N 0.273 123.208 122.820 0.192 0.000 2.309 216 A HA 0.832 5.151 4.320 -0.001 0.000 0.298 216 A C 0.047 177.653 177.584 0.037 0.000 1.165 216 A CA -0.268 51.876 52.037 0.178 0.000 0.821 216 A CB 0.756 19.845 19.000 0.148 0.000 1.102 216 A HN 0.595 nan 8.150 nan 0.000 0.500 217 K N 1.059 121.438 120.400 -0.036 0.000 2.469 217 K HA 0.652 4.971 4.320 -0.001 0.000 0.254 217 K C -1.136 175.442 176.600 -0.035 0.000 0.939 217 K CA -0.550 55.622 56.287 -0.191 0.000 0.812 217 K CB 2.473 34.641 32.500 -0.553 0.000 1.301 217 K HN 0.557 nan 8.250 nan 0.000 0.433 218 S N 0.098 115.766 115.700 -0.052 0.000 2.526 218 S HA 0.900 5.369 4.470 -0.001 0.000 0.293 218 S C -0.782 173.680 174.600 -0.230 0.000 1.092 218 S CA -0.573 57.623 58.200 -0.008 0.000 0.980 218 S CB 1.887 65.102 63.200 0.024 0.000 1.048 218 S HN 0.887 nan 8.310 nan 0.000 0.483 219 G N 1.242 109.950 108.800 -0.154 0.000 2.339 219 G HA2 0.351 4.310 3.960 -0.001 0.000 0.302 219 G HA3 0.351 4.310 3.960 -0.001 0.000 0.302 219 G C -0.425 174.564 174.900 0.148 0.000 1.425 219 G CA -0.268 44.657 45.100 -0.292 0.000 0.899 219 G HN 0.838 nan 8.290 nan 0.000 0.619 223 A N -0.374 122.574 122.820 0.215 0.000 1.854 223 A HA -0.025 4.295 4.320 -0.001 0.000 0.214 223 A C 2.104 179.825 177.584 0.229 0.000 1.192 223 A CA 2.297 54.460 52.037 0.210 0.000 0.611 223 A CB -1.018 18.061 19.000 0.132 0.000 0.832 223 A HN 0.437 nan 8.150 nan 0.000 0.442 224 S N 0.158 115.950 115.700 0.153 0.000 2.380 224 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 224 S C -0.034 174.628 174.600 0.104 0.000 1.050 224 S CA 2.076 60.346 58.200 0.116 0.000 1.100 224 S CB -0.943 62.314 63.200 0.095 0.000 0.984 224 S HN 0.498 nan 8.310 nan 0.000 0.434 225 P HA -0.088 nan 4.420 nan 0.000 0.220 225 P C 0.557 177.830 177.300 -0.046 0.000 1.148 225 P CA 1.454 64.549 63.100 -0.009 0.000 0.803 225 P CB -0.365 31.291 31.700 -0.075 0.000 0.782 226 H N -0.605 118.476 119.070 0.019 0.000 2.387 226 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 226 H C 1.969 177.317 175.328 0.033 0.000 1.090 226 H CA 1.388 57.446 56.048 0.016 0.000 1.332 226 H CB -0.784 28.981 29.762 0.005 0.000 1.386 226 H HN -0.054 nan 8.280 nan 0.000 0.516 227 V N 0.230 120.240 119.914 0.159 0.000 2.346 227 V HA -0.146 3.973 4.120 -0.001 0.000 0.244 227 V C 2.580 178.727 176.094 0.090 0.000 1.037 227 V CA 1.388 63.755 62.300 0.112 0.000 1.029 227 V CB -0.987 30.895 31.823 0.098 0.000 0.663 227 V HN 0.544 nan 8.190 nan 0.000 0.454 228 A N 0.924 123.790 122.820 0.077 0.000 1.940 228 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 228 A C 2.370 179.993 177.584 0.065 0.000 1.176 228 A CA 2.095 54.174 52.037 0.070 0.000 0.631 228 A CB -1.234 17.804 19.000 0.063 0.000 0.814 228 A HN 0.545 nan 8.150 nan 0.000 0.446 229 G N -0.862 107.967 108.800 0.050 0.000 2.422 229 G HA2 0.080 4.039 3.960 -0.001 0.000 0.218 229 G HA3 0.080 4.039 3.960 -0.001 0.000 0.218 229 G C 1.670 176.616 174.900 0.077 0.000 1.140 229 G CA 1.245 46.375 45.100 0.050 0.000 0.775 229 G HN 0.773 nan 8.290 nan 0.000 0.545 230 A N 1.245 124.116 122.820 0.085 0.000 1.898 230 A HA 0.304 4.624 4.320 -0.001 0.000 0.216 230 A C 2.805 180.441 177.584 0.088 0.000 1.181 230 A CA 2.083 54.173 52.037 0.088 0.000 0.620 230 A CB -0.743 18.311 19.000 0.091 0.000 0.819 230 A HN 0.704 nan 8.150 nan 0.000 0.442 231 A N -0.065 122.809 122.820 0.089 0.000 1.902 231 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 231 A C 2.497 180.133 177.584 0.088 0.000 1.181 231 A CA 2.153 54.247 52.037 0.095 0.000 0.623 231 A CB -0.985 18.070 19.000 0.092 0.000 0.818 231 A HN 1.035 nan 8.150 nan 0.000 0.443 232 A N -0.251 122.617 122.820 0.080 0.000 1.898 232 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 232 A C 2.167 179.792 177.584 0.068 0.000 1.181 232 A CA 1.414 53.495 52.037 0.074 0.000 0.620 232 A CB -0.604 18.440 19.000 0.073 0.000 0.819 232 A HN 0.470 nan 8.150 nan 0.000 0.442 233 L N -0.692 120.577 121.223 0.078 0.000 2.042 233 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 233 L C 2.505 179.386 176.870 0.018 0.000 1.076 233 L CA 1.471 56.358 54.840 0.079 0.000 0.749 233 L CB -0.654 41.470 42.059 0.109 0.000 0.893 233 L HN 0.378 nan 8.230 nan 0.000 0.432 234 I N -0.251 120.331 120.570 0.019 0.000 2.127 234 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 234 I C 2.431 178.497 176.117 -0.085 0.000 1.075 234 I CA 1.471 62.756 61.300 -0.026 0.000 1.334 234 I CB -0.322 37.730 38.000 0.088 0.000 1.040 234 I HN 0.158 nan 8.210 nan 0.000 0.405 235 L N 0.347 121.569 121.223 -0.001 0.000 2.131 235 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 235 L C 2.753 179.599 176.870 -0.040 0.000 1.092 235 L CA 1.585 56.426 54.840 0.002 0.000 0.759 235 L CB -0.682 41.414 42.059 0.061 0.000 0.903 235 L HN 0.406 nan 8.230 nan 0.000 0.435 236 S N -0.510 115.175 115.700 -0.025 0.000 2.402 236 S HA -0.238 4.231 4.470 -0.001 0.000 0.229 236 S C 2.008 176.574 174.600 -0.058 0.000 1.021 236 S CA 1.161 59.366 58.200 0.008 0.000 0.974 236 S CB -0.198 63.053 63.200 0.084 0.000 0.800 236 S HN 0.401 nan 8.310 nan 0.000 0.484 237 K N 0.366 120.567 120.400 -0.332 0.000 2.137 237 K HA 0.017 4.337 4.320 -0.001 0.000 0.202 237 K C 0.128 176.228 176.600 -0.833 0.000 1.052 237 K CA 0.718 56.475 56.287 -0.884 0.000 0.961 237 K CB 0.097 31.779 32.500 -1.363 0.000 0.741 237 K HN 0.455 nan 8.250 nan 0.000 0.452 238 H N 0.658 119.416 119.070 -0.519 0.000 2.423 238 H HA 0.162 4.717 4.556 -0.001 0.000 0.237 238 H C -2.112 173.020 175.328 -0.326 0.000 1.391 238 H CA -1.810 53.864 56.048 -0.624 0.000 1.453 238 H CB 1.581 30.400 29.762 -1.572 0.000 1.484 238 H HN 0.197 nan 8.280 nan 0.000 0.505 239 P HA -0.173 nan 4.420 nan 0.000 0.218 239 P C 1.189 178.529 177.300 0.067 0.000 1.148 239 P CA 1.109 64.211 63.100 0.003 0.000 0.822 239 P CB 0.403 32.102 31.700 -0.003 0.000 0.784 240 N N -1.869 116.890 118.700 0.099 0.000 2.457 240 N HA -0.109 4.630 4.740 -0.001 0.000 0.180 240 N C 0.244 175.911 175.510 0.261 0.000 1.050 240 N CA 0.232 53.375 53.050 0.154 0.000 0.906 240 N CB -0.704 37.873 38.487 0.149 0.000 0.968 240 N HN 0.059 nan 8.380 nan 0.000 0.445 241 W N 3.340 124.663 121.300 0.038 0.000 2.210 241 W HA 0.187 4.846 4.660 -0.002 0.000 0.330 241 W C 1.111 177.635 176.519 0.008 0.000 1.334 241 W CA -0.768 56.583 57.345 0.011 0.000 1.227 241 W CB 0.081 29.540 29.460 -0.001 0.000 1.178 241 W HN -0.057 nan 8.180 nan 0.000 0.560 242 T N 0.156 114.800 114.554 0.150 0.000 2.816 242 T HA 0.041 4.391 4.350 -0.001 0.000 0.282 242 T C 1.361 176.106 174.700 0.074 0.000 0.993 242 T CA -0.247 61.897 62.100 0.073 0.000 0.994 242 T CB 0.749 69.622 68.868 0.007 0.000 1.025 242 T HN 0.458 nan 8.240 nan 0.000 0.529 243 N N 0.602 119.333 118.700 0.052 0.000 2.149 243 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 243 N C 1.603 177.125 175.510 0.019 0.000 1.019 243 N CA 1.838 54.917 53.050 0.048 0.000 0.857 243 N CB -1.639 36.868 38.487 0.034 0.000 0.997 243 N HN 0.644 nan 8.380 nan 0.000 0.426 244 T N 1.114 115.658 114.554 -0.015 0.000 2.746 244 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 244 T C 1.865 176.504 174.700 -0.101 0.000 1.039 244 T CA 1.366 63.436 62.100 -0.049 0.000 1.142 244 T CB -0.151 68.685 68.868 -0.052 0.000 0.866 244 T HN 0.395 nan 8.240 nan 0.000 0.444 245 Q N 0.039 119.743 119.800 -0.161 0.000 2.079 245 Q HA -0.059 4.281 4.340 -0.001 0.000 0.200 245 Q C 2.532 178.367 176.000 -0.275 0.000 0.974 245 Q CA 1.167 56.743 55.803 -0.377 0.000 0.840 245 Q CB -0.270 28.050 28.738 -0.698 0.000 0.898 245 Q HN 0.343 nan 8.270 nan 0.000 0.430 246 V N 0.944 120.876 119.914 0.030 0.000 2.295 246 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 246 V C 2.344 178.487 176.094 0.082 0.000 1.049 246 V CA 1.992 64.404 62.300 0.187 0.000 1.024 246 V CB -0.631 31.318 31.823 0.209 0.000 0.648 246 V HN 0.331 nan 8.190 nan 0.000 0.447 247 R N 0.106 120.625 120.500 0.031 0.000 2.083 247 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 247 R C 2.543 178.840 176.300 -0.005 0.000 1.137 247 R CA 2.089 58.200 56.100 0.018 0.000 0.951 247 R CB -0.392 29.914 30.300 0.011 0.000 0.851 247 R HN 0.539 nan 8.270 nan 0.000 0.434 248 S N -0.025 115.646 115.700 -0.049 0.000 2.359 248 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 248 S C 1.983 176.549 174.600 -0.057 0.000 1.035 248 S CA 1.617 59.773 58.200 -0.073 0.000 1.018 248 S CB -0.302 62.816 63.200 -0.136 0.000 0.876 248 S HN 0.345 nan 8.310 nan 0.000 0.448 249 S N 0.879 116.542 115.700 -0.061 0.000 2.383 249 S HA 0.084 4.553 4.470 -0.001 0.000 0.227 249 S C 1.755 176.391 174.600 0.059 0.000 1.026 249 S CA 0.726 58.935 58.200 0.014 0.000 0.981 249 S CB -0.355 62.918 63.200 0.121 0.000 0.818 249 S HN 0.364 nan 8.310 nan 0.000 0.472 250 L N 0.928 122.191 121.223 0.067 0.000 2.056 250 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 250 L C 2.543 179.440 176.870 0.044 0.000 1.078 250 L CA 1.265 56.144 54.840 0.065 0.000 0.749 250 L CB -0.434 41.669 42.059 0.073 0.000 0.901 250 L HN 0.350 nan 8.230 nan 0.000 0.433 251 E N -0.106 120.111 120.200 0.030 0.000 2.072 251 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 251 E C 1.613 178.222 176.600 0.015 0.000 0.982 251 E CA 0.922 57.334 56.400 0.021 0.000 0.803 251 E CB -0.065 29.641 29.700 0.011 0.000 0.755 251 E HN 0.470 nan 8.360 nan 0.000 0.453 252 N N 0.328 119.032 118.700 0.007 0.000 2.463 252 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 252 N C 1.423 176.940 175.510 0.011 0.000 1.078 252 N CA 1.163 54.214 53.050 0.002 0.000 0.902 252 N CB 0.220 38.697 38.487 -0.017 0.000 0.970 252 N HN 0.204 nan 8.380 nan 0.000 0.451 253 T N -2.668 111.900 114.554 0.023 0.000 3.134 253 T HA 0.082 4.431 4.350 -0.001 0.000 0.260 253 T C 0.721 175.438 174.700 0.029 0.000 1.027 253 T CA -0.478 61.639 62.100 0.029 0.000 0.913 253 T CB -0.559 68.334 68.868 0.043 0.000 1.046 253 T HN 0.110 nan 8.240 nan 0.000 0.553 254 T N 0.781 115.351 114.554 0.027 0.000 2.903 254 T HA 0.232 4.581 4.350 -0.001 0.000 0.314 254 T C 0.126 174.837 174.700 0.017 0.000 1.078 254 T CA -0.254 61.862 62.100 0.026 0.000 1.114 254 T CB 0.433 69.320 68.868 0.031 0.000 0.987 254 T HN 0.150 nan 8.240 nan 0.000 0.548 255 T N 4.099 118.661 114.554 0.014 0.000 2.723 255 T HA 0.208 4.557 4.350 -0.001 0.000 0.297 255 T C 0.453 175.147 174.700 -0.010 0.000 0.925 255 T CA -0.664 61.437 62.100 0.001 0.000 1.030 255 T CB 0.188 69.055 68.868 -0.001 0.000 0.905 255 T HN 0.441 nan 8.240 nan 0.000 0.502 256 K N 4.420 124.808 120.400 -0.019 0.000 2.412 256 K HA 0.245 4.564 4.320 -0.001 0.000 0.281 256 K C 0.362 176.907 176.600 -0.093 0.000 1.027 256 K CA 0.000 56.266 56.287 -0.035 0.000 0.989 256 K CB 1.046 33.532 32.500 -0.024 0.000 0.935 256 K HN 0.526 nan 8.250 nan 0.000 0.475 257 L N 0.788 121.915 121.223 -0.160 0.000 2.956 257 L HA 0.318 4.658 4.340 -0.001 0.000 0.188 257 L C 1.415 178.025 176.870 -0.433 0.000 1.348 257 L CA -0.018 54.595 54.840 -0.378 0.000 2.334 257 L CB -0.346 41.382 42.059 -0.553 0.000 2.247 257 L HN 0.729 nan 8.230 nan 0.000 1.007 258 G N -1.452 106.990 108.800 -0.597 0.000 3.039 258 G HA2 0.123 4.083 3.960 -0.001 0.000 0.159 258 G HA3 0.123 4.083 3.960 -0.001 0.000 0.159 258 G C -1.186 173.776 174.900 0.104 0.000 1.284 258 G CA -0.326 44.658 45.100 -0.194 0.000 0.996 258 G HN 0.269 nan 8.290 nan 0.000 0.592 259 D N 0.075 120.635 120.400 0.268 0.000 2.488 259 D HA -0.008 4.631 4.640 -0.001 0.000 0.238 259 D C 2.030 178.550 176.300 0.368 0.000 1.138 259 D CA 0.623 54.814 54.000 0.318 0.000 0.873 259 D CB 1.170 42.210 40.800 0.401 0.000 1.183 259 D HN 0.262 nan 8.370 nan 0.000 0.458 260 S N 3.610 119.454 115.700 0.239 0.000 2.420 260 S HA -0.259 4.210 4.470 -0.001 0.000 0.237 260 S C 1.938 176.619 174.600 0.135 0.000 1.023 260 S CA 0.682 58.985 58.200 0.172 0.000 0.991 260 S CB -0.481 62.785 63.200 0.111 0.000 0.792 260 S HN 0.660 nan 8.310 nan 0.000 0.488 261 F N 1.007 120.945 119.950 -0.021 0.000 2.234 261 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 261 F C 1.816 177.383 175.800 -0.390 0.000 1.087 261 F CA 1.146 58.997 58.000 -0.248 0.000 1.340 261 F CB -0.053 38.704 39.000 -0.405 0.000 1.031 261 F HN 0.152 nan 8.300 nan 0.000 0.500 262 Y N -2.719 117.624 120.300 0.072 0.000 2.389 262 Y HA 0.011 4.560 4.550 -0.002 0.000 0.292 262 Y C 1.198 176.890 175.900 -0.346 0.000 1.117 262 Y CA 0.997 59.010 58.100 -0.145 0.000 1.195 262 Y CB -0.455 37.970 38.460 -0.059 0.000 1.076 262 Y HN -0.015 nan 8.280 nan 0.000 0.548 263 Y N -0.908 119.461 120.300 0.114 0.000 2.453 263 Y HA 0.414 4.963 4.550 -0.001 0.000 0.247 263 Y C 1.606 177.518 175.900 0.021 0.000 1.124 263 Y CA -0.100 58.035 58.100 0.057 0.000 1.243 263 Y CB 0.452 38.956 38.460 0.073 0.000 1.213 263 Y HN 0.128 nan 8.280 nan 0.000 0.523 264 G N 1.172 110.047 108.800 0.126 0.000 2.566 264 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.280 264 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.280 264 G C 0.933 175.890 174.900 0.094 0.000 1.225 264 G CA 0.588 45.728 45.100 0.067 0.000 0.966 264 G HN 0.306 nan 8.290 nan 0.000 0.560 265 K N 1.472 121.910 120.400 0.064 0.000 2.365 265 K HA 0.384 4.703 4.320 -0.001 0.000 0.199 265 K C 1.482 178.117 176.600 0.058 0.000 1.045 265 K CA 1.506 57.825 56.287 0.054 0.000 0.962 265 K CB -0.257 32.265 32.500 0.036 0.000 0.759 265 K HN 1.831 nan 8.250 nan 0.000 0.469 266 G N 0.440 109.291 108.800 0.085 0.000 2.337 266 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.197 266 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.197 266 G C -1.833 173.116 174.900 0.081 0.000 1.238 266 G CA -0.701 44.450 45.100 0.084 0.000 1.119 266 G HN 0.069 nan 8.290 nan 0.000 0.514 267 L N 1.533 122.791 121.223 0.058 0.000 2.305 267 L HA 0.718 5.057 4.340 -0.001 0.000 0.281 267 L C 1.083 177.977 176.870 0.041 0.000 1.085 267 L CA -0.657 54.214 54.840 0.052 0.000 0.813 267 L CB 0.680 42.765 42.059 0.044 0.000 1.157 267 L HN 0.869 nan 8.230 nan 0.000 0.436 268 I N 2.081 122.677 120.570 0.043 0.000 2.752 268 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 268 I C -0.122 176.019 176.117 0.040 0.000 1.188 268 I CA 0.274 61.601 61.300 0.046 0.000 1.427 268 I CB 0.309 38.343 38.000 0.056 0.000 1.365 268 I HN 0.720 nan 8.210 nan 0.000 0.585 269 N N 5.270 123.995 118.700 0.042 0.000 2.648 269 N HA 0.151 4.890 4.740 -0.001 0.000 0.261 269 N C 0.067 175.604 175.510 0.045 0.000 1.138 269 N CA -0.541 52.532 53.050 0.037 0.000 0.804 269 N CB 1.702 40.207 38.487 0.030 0.000 1.237 269 N HN 0.684 nan 8.380 nan 0.000 0.532 270 V N 2.937 122.877 119.914 0.043 0.000 2.427 270 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 270 V C 2.078 178.197 176.094 0.042 0.000 1.051 270 V CA 2.214 64.542 62.300 0.048 0.000 1.048 270 V CB -0.226 31.627 31.823 0.051 0.000 0.666 270 V HN 0.749 nan 8.190 nan 0.000 0.456 271 E N -0.086 120.132 120.200 0.031 0.000 2.051 271 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 271 E C 2.176 178.801 176.600 0.041 0.000 0.991 271 E CA 1.560 57.978 56.400 0.030 0.000 0.799 271 E CB -0.304 29.409 29.700 0.021 0.000 0.748 271 E HN 0.654 nan 8.360 nan 0.000 0.449 272 A N 1.377 124.223 122.820 0.043 0.000 1.877 272 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 272 A C 2.450 180.077 177.584 0.072 0.000 1.186 272 A CA 2.020 54.088 52.037 0.051 0.000 0.620 272 A CB -0.905 18.119 19.000 0.040 0.000 0.822 272 A HN 0.430 nan 8.150 nan 0.000 0.443 273 A N -0.298 122.571 122.820 0.082 0.000 1.940 273 A HA 0.135 4.455 4.320 -0.001 0.000 0.219 273 A C 2.381 180.069 177.584 0.172 0.000 1.176 273 A CA 2.089 54.198 52.037 0.121 0.000 0.631 273 A CB -0.845 18.222 19.000 0.112 0.000 0.814 273 A HN 1.125 nan 8.150 nan 0.000 0.446 274 A N -2.094 120.790 122.820 0.107 0.000 2.119 274 A HA 0.277 4.596 4.320 -0.001 0.000 0.216 274 A C 0.863 178.520 177.584 0.121 0.000 1.152 274 A CA 1.040 53.118 52.037 0.068 0.000 0.708 274 A CB -0.254 18.737 19.000 -0.015 0.000 0.805 274 A HN 0.654 nan 8.150 nan 0.000 0.460 275 Q N 0.000 119.874 119.800 0.123 0.000 2.315 275 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 275 Q CA 0.000 55.879 55.803 0.126 0.000 1.022 275 Q CB 0.000 28.832 28.738 0.156 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481