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 1vkz_1_A DATA FIRST_RESID 4 DATA SEQUENCE VRVHILGSGG REHAIGWAFA KQGYEVHFYP GNAGTKRDGT NHPYEGEKTL DATA SEQUENCE KAIPEEDIVI PGSEEFLVEX XXXXRSNVFG PVKEVARLEG SKVYAKRFXK DATA SEQUENCE KYGIRTARFE VAETPEELRE KIKKFSPPYV IKADGLARGK GVLILDSKEE DATA SEQUENCE TIEKGSKLII GELIKGVKGP VVIDEFLAGN ELSAXAVVNG RNFVILPFVR DATA SEQUENCE DYKRLXDGDR GPNTGGXGSW GPVEIPSDTI KKIEELFDKT LWGVEKEGYA DATA SEQUENCE YRGFLYLGLX LHDGDPYILE YNVRLGDPET EVIVTLNPEG FVNAVLEGYR DATA SEQUENCE GGKXEPVEPR GFAVDVVLAA RGYPDAPEKG KEITLPEEGL IFFAGVAEKD DATA SEQUENCE GKLVTNGGRV LHCXGTGETK EEARRKAYEL AEKVHFEGKT YRRDIA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.209 176.094 0.191 0.000 1.182 4 V CA 0.000 62.399 62.300 0.165 0.000 1.235 4 V CB 0.000 31.873 31.823 0.083 0.000 1.184 5 R N 0.621 121.171 120.500 0.084 0.000 2.562 5 R HA 0.806 5.146 4.340 -0.001 0.000 0.298 5 R C -1.270 174.915 176.300 -0.193 0.000 0.961 5 R CA -0.588 55.502 56.100 -0.018 0.000 0.881 5 R CB 2.909 33.229 30.300 0.033 0.000 1.159 5 R HN 0.072 nan 8.270 nan 0.000 0.450 6 V N 3.234 122.932 119.914 -0.360 0.000 2.459 6 V HA 0.305 4.425 4.120 -0.001 0.000 0.295 6 V C -0.221 175.578 176.094 -0.491 0.000 1.029 6 V CA -0.750 61.247 62.300 -0.504 0.000 0.874 6 V CB 1.593 32.946 31.823 -0.784 0.000 0.985 6 V HN 0.688 nan 8.190 nan 0.000 0.438 7 H N 5.160 124.139 119.070 -0.152 0.000 2.646 7 H HA 0.534 5.090 4.556 -0.001 0.000 0.328 7 H C -0.843 174.488 175.328 0.003 0.000 0.998 7 H CA -0.337 55.741 56.048 0.051 0.000 1.225 7 H CB 2.045 31.811 29.762 0.006 0.000 1.457 7 H HN 0.478 nan 8.280 nan 0.000 0.505 8 I N 4.683 125.361 120.570 0.181 0.000 2.355 8 I HA 0.063 4.232 4.170 -0.001 0.000 0.288 8 I C -0.566 175.727 176.117 0.292 0.000 0.999 8 I CA -0.896 60.492 61.300 0.146 0.000 1.163 8 I CB 1.284 39.325 38.000 0.068 0.000 1.316 8 I HN 0.165 nan 8.210 nan 0.000 0.454 9 L N 6.327 127.626 121.223 0.127 0.000 2.281 9 L HA 0.787 5.127 4.340 -0.001 0.000 0.285 9 L C 0.687 177.571 176.870 0.022 0.000 1.074 9 L CA 0.057 54.905 54.840 0.014 0.000 0.817 9 L CB 0.048 41.964 42.059 -0.239 0.000 1.168 9 L HN 0.867 nan 8.230 nan 0.000 0.434 10 G N 2.135 110.970 108.800 0.059 0.000 2.347 10 G HA2 0.241 4.200 3.960 -0.001 0.000 0.341 10 G HA3 0.241 4.200 3.960 -0.001 0.000 0.341 10 G C -0.319 174.636 174.900 0.090 0.000 1.287 10 G CA -0.109 45.020 45.100 0.047 0.000 0.984 10 G HN 0.704 nan 8.290 nan 0.000 0.526 11 S N -1.371 114.360 115.700 0.052 0.000 2.911 11 S HA 0.598 5.067 4.470 -0.001 0.000 0.261 11 S C 0.942 175.554 174.600 0.020 0.000 1.021 11 S CA 0.919 59.135 58.200 0.027 0.000 1.222 11 S CB 0.682 63.895 63.200 0.021 0.000 1.171 11 S HN 1.900 nan 8.310 nan 0.000 0.669 12 G N 0.718 109.535 108.800 0.029 0.000 2.557 12 G HA2 0.541 4.501 3.960 -0.001 0.000 0.302 12 G HA3 0.541 4.501 3.960 -0.001 0.000 0.302 12 G C 0.903 175.804 174.900 0.003 0.000 1.311 12 G CA -0.250 44.867 45.100 0.027 0.000 1.030 12 G HN 0.296 nan 8.290 nan 0.000 0.509 13 G N -1.087 107.655 108.800 -0.097 0.000 2.448 13 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.218 13 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.218 13 G C 1.649 176.305 174.900 -0.406 0.000 1.135 13 G CA 0.917 45.834 45.100 -0.306 0.000 0.784 13 G HN 0.577 nan 8.290 nan 0.000 0.543 14 R N 0.420 120.734 120.500 -0.310 0.000 2.083 14 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 14 R C 2.365 178.568 176.300 -0.162 0.000 1.137 14 R CA 1.881 57.819 56.100 -0.270 0.000 0.951 14 R CB -0.196 29.999 30.300 -0.174 0.000 0.851 14 R HN 0.289 nan 8.270 nan 0.000 0.434 15 E N -0.766 119.417 120.200 -0.028 0.000 2.047 15 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 15 E C 1.841 178.609 176.600 0.280 0.000 0.987 15 E CA 1.604 58.083 56.400 0.131 0.000 0.799 15 E CB -0.340 29.458 29.700 0.164 0.000 0.752 15 E HN 0.530 nan 8.360 nan 0.000 0.449 16 H N -0.525 118.570 119.070 0.042 0.000 2.357 16 H HA -0.038 4.518 4.556 -0.001 0.000 0.301 16 H C 1.937 177.304 175.328 0.065 0.000 1.082 16 H CA 0.957 57.060 56.048 0.091 0.000 1.342 16 H CB 0.142 29.933 29.762 0.048 0.000 1.389 16 H HN 0.228 nan 8.280 nan 0.000 0.511 17 A N 1.302 123.839 122.820 -0.472 0.000 1.883 17 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 17 A C 2.500 180.023 177.584 -0.101 0.000 1.186 17 A CA 1.639 53.166 52.037 -0.850 0.000 0.624 17 A CB -0.830 17.374 19.000 -1.327 0.000 0.822 17 A HN 0.473 nan 8.150 nan 0.000 0.444 18 I N -0.343 120.216 120.570 -0.019 0.000 2.163 18 I HA -0.227 3.943 4.170 -0.001 0.000 0.243 18 I C 2.672 179.065 176.117 0.460 0.000 1.085 18 I CA 1.257 62.689 61.300 0.221 0.000 1.347 18 I CB -0.617 37.530 38.000 0.245 0.000 1.044 18 I HN 0.411 nan 8.210 nan 0.000 0.408 19 G N -0.269 108.814 108.800 0.472 0.000 2.443 19 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 19 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 19 G C 1.379 176.608 174.900 0.548 0.000 1.131 19 G CA 0.339 45.733 45.100 0.491 0.000 0.775 19 G HN 0.546 nan 8.290 nan 0.000 0.547 20 W N 1.680 123.182 121.300 0.338 0.000 2.379 20 W HA 0.132 4.792 4.660 -0.001 0.000 0.307 20 W C 2.613 179.255 176.519 0.204 0.000 1.200 20 W CA 2.028 59.536 57.345 0.272 0.000 1.297 20 W CB -0.251 29.345 29.460 0.227 0.000 1.140 20 W HN 0.208 nan 8.180 nan 0.000 0.507 21 A N 0.047 122.931 122.820 0.106 0.000 1.883 21 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 21 A C 1.916 179.388 177.584 -0.187 0.000 1.186 21 A CA 1.849 53.764 52.037 -0.202 0.000 0.624 21 A CB -1.495 17.497 19.000 -0.013 0.000 0.822 21 A HN 0.403 nan 8.150 nan 0.000 0.444 22 F N 0.051 120.031 119.950 0.050 0.000 2.134 22 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 22 F C 2.793 178.659 175.800 0.110 0.000 1.097 22 F CA 1.178 59.230 58.000 0.086 0.000 1.264 22 F CB -0.473 38.527 39.000 -0.000 0.000 1.001 22 F HN 0.258 nan 8.300 nan 0.000 0.479 23 A N -0.610 122.328 122.820 0.197 0.000 1.969 23 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 23 A C 2.165 179.731 177.584 -0.030 0.000 1.169 23 A CA 1.592 53.687 52.037 0.098 0.000 0.635 23 A CB -0.659 18.414 19.000 0.121 0.000 0.810 23 A HN 0.330 nan 8.150 nan 0.000 0.445 24 K N -0.590 119.699 120.400 -0.185 0.000 2.147 24 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 24 K C 1.391 177.895 176.600 -0.161 0.000 1.049 24 K CA 1.329 57.441 56.287 -0.291 0.000 0.936 24 K CB 0.011 32.132 32.500 -0.632 0.000 0.722 24 K HN 0.377 nan 8.250 nan 0.000 0.446 25 Q N -0.929 118.822 119.800 -0.082 0.000 2.365 25 Q HA 0.132 4.471 4.340 -0.001 0.000 0.203 25 Q C 0.855 176.783 176.000 -0.119 0.000 0.929 25 Q CA 0.849 56.626 55.803 -0.044 0.000 0.948 25 Q CB 1.145 29.932 28.738 0.081 0.000 1.043 25 Q HN 0.544 nan 8.270 nan 0.000 0.505 26 G N 0.125 108.869 108.800 -0.092 0.000 2.157 26 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.239 26 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.239 26 G C -0.290 174.487 174.900 -0.206 0.000 0.982 26 G CA -0.301 44.700 45.100 -0.165 0.000 0.650 26 G HN 0.300 nan 8.290 nan 0.000 0.527 27 Y N 0.701 121.016 120.300 0.025 0.000 2.301 27 Y HA 0.515 5.065 4.550 -0.001 0.000 0.328 27 Y C 1.002 176.877 175.900 -0.043 0.000 1.242 27 Y CA -0.328 57.784 58.100 0.019 0.000 1.323 27 Y CB 0.715 39.234 38.460 0.098 0.000 1.266 27 Y HN 0.162 nan 8.280 nan 0.000 0.527 28 E N 1.621 121.867 120.200 0.076 0.000 2.194 28 E HA 0.376 4.725 4.350 -0.001 0.000 0.284 28 E C -1.520 174.930 176.600 -0.250 0.000 1.035 28 E CA -0.335 56.016 56.400 -0.082 0.000 0.836 28 E CB 0.759 30.437 29.700 -0.037 0.000 1.070 28 E HN 0.367 nan 8.360 nan 0.000 0.401 29 V N 5.948 125.629 119.914 -0.390 0.000 2.448 29 V HA 0.249 4.369 4.120 -0.001 0.000 0.295 29 V C -0.492 175.135 176.094 -0.777 0.000 1.025 29 V CA -0.740 61.243 62.300 -0.528 0.000 0.859 29 V CB 1.539 33.130 31.823 -0.387 0.000 0.988 29 V HN 0.664 nan 8.190 nan 0.000 0.431 30 H N 4.730 123.521 119.070 -0.465 0.000 2.489 30 H HA 0.510 5.065 4.556 -0.001 0.000 0.343 30 H C -1.202 173.910 175.328 -0.361 0.000 1.086 30 H CA -0.306 55.580 56.048 -0.270 0.000 1.198 30 H CB 1.673 31.365 29.762 -0.116 0.000 1.490 30 H HN 0.452 nan 8.280 nan 0.000 0.504 31 F N 1.867 121.787 119.950 -0.049 0.000 2.450 31 F HA 0.328 4.855 4.527 -0.001 0.000 0.332 31 F C -0.497 175.176 175.800 -0.212 0.000 1.093 31 F CA -0.803 57.189 58.000 -0.013 0.000 1.003 31 F CB 1.232 40.230 39.000 -0.002 0.000 1.151 31 F HN 0.385 nan 8.300 nan 0.000 0.474 32 Y N 2.441 122.947 120.300 0.342 0.000 2.445 32 Y HA 0.298 4.847 4.550 -0.001 0.000 0.332 32 Y C -2.146 173.851 175.900 0.162 0.000 1.037 32 Y CA -2.053 56.211 58.100 0.273 0.000 1.296 32 Y CB 1.261 39.890 38.460 0.281 0.000 1.099 32 Y HN 0.314 nan 8.280 nan 0.000 0.496 33 P HA 0.177 nan 4.420 nan 0.000 0.262 33 P C 0.960 178.308 177.300 0.081 0.000 1.304 33 P CA 0.889 64.095 63.100 0.176 0.000 0.859 33 P CB 0.850 32.633 31.700 0.140 0.000 1.310 34 G N 1.680 110.533 108.800 0.090 0.000 2.578 34 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.275 34 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.275 34 G C -0.384 174.443 174.900 -0.122 0.000 1.271 34 G CA 0.363 45.417 45.100 -0.077 0.000 0.941 34 G HN 0.724 nan 8.290 nan 0.000 0.564 35 N N -3.104 115.453 118.700 -0.239 0.000 3.277 35 N HA 0.704 5.443 4.740 -0.001 0.000 0.278 35 N C 0.879 176.211 175.510 -0.297 0.000 1.544 35 N CA 0.668 53.596 53.050 -0.203 0.000 0.869 35 N CB 0.648 39.048 38.487 -0.146 0.000 1.584 35 N HN 1.548 nan 8.380 nan 0.000 0.564 36 A N -0.934 121.720 122.820 -0.277 0.000 2.121 36 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 36 A C 1.742 179.001 177.584 -0.542 0.000 1.154 36 A CA 1.647 53.483 52.037 -0.334 0.000 0.679 36 A CB -1.489 17.354 19.000 -0.262 0.000 0.795 36 A HN 0.773 nan 8.150 nan 0.000 0.458 37 G N -0.635 107.715 108.800 -0.750 0.000 2.494 37 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.216 37 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.216 37 G C 1.544 175.926 174.900 -0.863 0.000 1.140 37 G CA 1.473 45.857 45.100 -1.193 0.000 0.801 37 G HN 0.627 nan 8.290 nan 0.000 0.536 38 T N -0.933 113.093 114.554 -0.881 0.000 3.085 38 T HA 0.117 4.467 4.350 -0.001 0.000 0.263 38 T C 1.976 176.334 174.700 -0.569 0.000 1.127 38 T CA 0.624 62.080 62.100 -1.074 0.000 1.103 38 T CB -0.057 67.891 68.868 -1.533 0.000 0.921 38 T HN 0.239 nan 8.240 nan 0.000 0.510 39 K N 1.095 121.266 120.400 -0.382 0.000 2.281 39 K HA -0.028 4.292 4.320 -0.001 0.000 0.203 39 K C 2.501 179.055 176.600 -0.077 0.000 1.046 39 K CA 0.866 57.043 56.287 -0.183 0.000 0.938 39 K CB -0.135 32.252 32.500 -0.188 0.000 0.737 39 K HN 0.427 nan 8.250 nan 0.000 0.458 40 R N 0.555 121.015 120.500 -0.067 0.000 2.115 40 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 40 R C 0.890 177.291 176.300 0.168 0.000 1.111 40 R CA 1.174 57.317 56.100 0.071 0.000 0.976 40 R CB 0.072 30.472 30.300 0.166 0.000 0.870 40 R HN 0.214 nan 8.270 nan 0.000 0.445 41 D N -1.412 119.136 120.400 0.246 0.000 2.500 41 D HA 0.212 4.852 4.640 -0.001 0.000 0.217 41 D C 0.583 177.097 176.300 0.357 0.000 1.159 41 D CA 0.405 54.612 54.000 0.345 0.000 0.828 41 D CB 1.569 42.696 40.800 0.544 0.000 1.039 41 D HN 0.281 nan 8.370 nan 0.000 0.512 42 G N 0.150 109.171 108.800 0.369 0.000 2.427 42 G HA2 0.381 4.341 3.960 -0.001 0.000 0.306 42 G HA3 0.381 4.341 3.960 -0.001 0.000 0.306 42 G C -1.320 173.693 174.900 0.189 0.000 1.280 42 G CA -0.565 44.692 45.100 0.263 0.000 0.837 42 G HN -0.051 nan 8.290 nan 0.000 0.482 43 T N 0.366 114.974 114.554 0.091 0.000 2.794 43 T HA 0.579 4.928 4.350 -0.001 0.000 0.280 43 T C -0.521 174.168 174.700 -0.019 0.000 0.987 43 T CA -0.915 61.187 62.100 0.003 0.000 0.993 43 T CB 1.478 70.349 68.868 0.006 0.000 0.939 43 T HN 0.354 nan 8.240 nan 0.000 0.449 44 N N 2.694 121.293 118.700 -0.168 0.000 2.514 44 N HA 0.304 5.043 4.740 -0.001 0.000 0.277 44 N C -0.337 174.878 175.510 -0.492 0.000 1.126 44 N CA -0.300 52.642 53.050 -0.179 0.000 0.978 44 N CB 0.426 38.830 38.487 -0.139 0.000 1.106 44 N HN 0.656 nan 8.380 nan 0.000 0.461 45 H N 0.325 119.305 119.070 -0.150 0.000 2.768 45 H HA 0.374 4.929 4.556 -0.001 0.000 0.371 45 H C -2.438 172.925 175.328 0.058 0.000 1.151 45 H CA -1.643 54.361 56.048 -0.073 0.000 1.165 45 H CB 2.210 31.903 29.762 -0.115 0.000 1.722 45 H HN 0.351 nan 8.280 nan 0.000 0.543 46 P HA -0.047 nan 4.420 nan 0.000 0.268 46 P C -0.671 176.841 177.300 0.354 0.000 1.204 46 P CA 0.116 63.353 63.100 0.228 0.000 0.768 46 P CB 0.606 32.388 31.700 0.138 0.000 0.842 47 Y N 2.335 122.769 120.300 0.223 0.000 2.316 47 Y HA 0.208 4.757 4.550 -0.001 0.000 0.331 47 Y C 0.646 176.604 175.900 0.096 0.000 1.083 47 Y CA 0.073 58.288 58.100 0.191 0.000 1.206 47 Y CB 1.045 39.607 38.460 0.170 0.000 1.195 47 Y HN 0.422 nan 8.280 nan 0.000 0.497 48 E N 4.581 124.425 120.200 -0.592 0.000 3.729 48 E HA 0.309 4.659 4.350 -0.001 0.000 0.195 48 E C 0.581 176.831 176.600 -0.584 0.000 1.005 48 E CA 0.154 56.298 56.400 -0.425 0.000 1.356 48 E CB 0.263 29.855 29.700 -0.180 0.000 1.138 48 E HN 1.071 nan 8.360 nan 0.000 0.450 49 G N 1.740 109.865 108.800 -1.126 0.000 2.566 49 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.280 49 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.280 49 G C 0.803 175.470 174.900 -0.388 0.000 1.225 49 G CA 0.313 45.045 45.100 -0.613 0.000 0.966 49 G HN 0.415 nan 8.290 nan 0.000 0.560 50 E N 0.182 120.270 120.200 -0.186 0.000 2.219 50 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 50 E C 2.434 178.945 176.600 -0.147 0.000 0.998 50 E CA 1.276 57.598 56.400 -0.129 0.000 0.818 50 E CB -0.113 29.537 29.700 -0.083 0.000 0.741 50 E HN 0.462 nan 8.360 nan 0.000 0.477 51 K N 0.261 120.559 120.400 -0.170 0.000 2.057 51 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 51 K C 2.041 178.544 176.600 -0.161 0.000 1.050 51 K CA 1.355 57.557 56.287 -0.142 0.000 0.935 51 K CB 0.029 32.455 32.500 -0.123 0.000 0.715 51 K HN 0.014 nan 8.250 nan 0.000 0.439 52 T N 1.743 116.157 114.554 -0.234 0.000 2.708 52 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 52 T C 1.801 176.352 174.700 -0.247 0.000 1.037 52 T CA 1.263 63.225 62.100 -0.230 0.000 1.146 52 T CB -0.032 68.645 68.868 -0.317 0.000 0.865 52 T HN 0.154 nan 8.240 nan 0.000 0.435 53 L N -0.027 121.068 121.223 -0.212 0.000 2.209 53 L HA 0.126 4.465 4.340 -0.001 0.000 0.207 53 L C 2.543 179.314 176.870 -0.166 0.000 1.094 53 L CA 0.892 55.616 54.840 -0.193 0.000 0.790 53 L CB -0.281 41.712 42.059 -0.111 0.000 0.932 53 L HN 0.092 nan 8.230 nan 0.000 0.447 54 K N 0.318 120.638 120.400 -0.133 0.000 2.209 54 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 54 K C 2.076 178.610 176.600 -0.111 0.000 1.048 54 K CA 1.232 57.456 56.287 -0.105 0.000 0.940 54 K CB -0.117 32.332 32.500 -0.085 0.000 0.729 54 K HN 0.289 nan 8.250 nan 0.000 0.451 55 A N 0.948 123.688 122.820 -0.134 0.000 2.067 55 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 55 A C 0.954 178.441 177.584 -0.161 0.000 1.156 55 A CA 0.267 52.229 52.037 -0.126 0.000 0.683 55 A CB -0.136 18.794 19.000 -0.117 0.000 0.808 55 A HN 0.111 nan 8.150 nan 0.000 0.455 56 I N 2.367 122.799 120.570 -0.231 0.000 2.416 56 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 56 I C -1.850 174.161 176.117 -0.178 0.000 1.051 56 I CA -2.024 59.094 61.300 -0.304 0.000 1.375 56 I CB 1.073 38.749 38.000 -0.540 0.000 1.407 56 I HN 0.157 nan 8.210 nan 0.000 0.516 57 P HA 0.166 nan 4.420 nan 0.000 0.289 57 P C -0.605 176.681 177.300 -0.024 0.000 1.299 57 P CA -0.481 62.589 63.100 -0.050 0.000 0.766 57 P CB 0.590 32.278 31.700 -0.019 0.000 1.226 58 E N -0.038 120.168 120.200 0.010 0.000 2.384 58 E HA 0.219 4.568 4.350 -0.001 0.000 0.266 58 E C -0.067 176.578 176.600 0.075 0.000 1.012 58 E CA 0.691 57.125 56.400 0.057 0.000 0.901 58 E CB -0.011 29.726 29.700 0.062 0.000 0.967 58 E HN 0.529 nan 8.360 nan 0.000 0.435 59 E N 1.748 122.015 120.200 0.111 0.000 6.015 59 E HA -0.074 4.276 4.350 -0.001 0.000 0.552 59 E C -1.648 174.880 176.600 -0.119 0.000 1.237 59 E CA -0.617 55.797 56.400 0.023 0.000 3.037 59 E CB -0.472 29.258 29.700 0.051 0.000 0.783 59 E HN 0.347 nan 8.360 nan 0.000 0.263 60 D N 2.021 122.208 120.400 -0.355 0.000 2.308 60 D HA 0.354 4.993 4.640 -0.001 0.000 0.251 60 D C -0.280 175.840 176.300 -0.300 0.000 1.127 60 D CA -0.078 53.519 54.000 -0.671 0.000 0.876 60 D CB 0.676 40.925 40.800 -0.918 0.000 1.176 60 D HN 0.364 nan 8.370 nan 0.000 0.446 61 I N 3.883 124.315 120.570 -0.230 0.000 2.362 61 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 61 I C -0.098 175.997 176.117 -0.037 0.000 0.994 61 I CA -0.853 60.391 61.300 -0.094 0.000 1.158 61 I CB 1.325 39.269 38.000 -0.093 0.000 1.315 61 I HN 0.032 nan 8.210 nan 0.000 0.451 62 V N 7.256 127.168 119.914 -0.003 0.000 2.311 62 V HA 0.305 4.424 4.120 -0.001 0.000 0.275 62 V C 0.038 176.185 176.094 0.089 0.000 1.022 62 V CA -0.658 61.715 62.300 0.122 0.000 0.830 62 V CB 1.738 33.670 31.823 0.181 0.000 1.012 62 V HN 0.563 nan 8.190 nan 0.000 0.452 63 I N 8.962 129.575 120.570 0.071 0.000 2.365 63 I HA 0.696 4.866 4.170 -0.001 0.000 0.291 63 I C -2.535 173.598 176.117 0.026 0.000 1.004 63 I CA -2.210 59.088 61.300 -0.003 0.000 1.311 63 I CB 1.741 39.697 38.000 -0.073 0.000 1.401 63 I HN 0.402 nan 8.210 nan 0.000 0.491 64 P HA 0.673 nan 4.420 nan 0.000 0.278 64 P C -0.570 176.697 177.300 -0.055 0.000 1.488 64 P CA -0.311 62.769 63.100 -0.034 0.000 1.100 64 P CB 1.479 33.156 31.700 -0.038 0.000 1.172 65 G N 1.423 110.179 108.800 -0.073 0.000 2.513 65 G HA2 0.222 4.181 3.960 -0.001 0.000 0.182 65 G HA3 0.222 4.181 3.960 -0.001 0.000 0.182 65 G C 0.039 174.895 174.900 -0.073 0.000 1.190 65 G CA 0.041 45.109 45.100 -0.053 0.000 0.987 65 G HN 0.309 nan 8.290 nan 0.000 0.479 66 S N -0.538 115.161 115.700 -0.001 0.000 2.539 66 S HA 0.232 4.702 4.470 -0.001 0.000 0.221 66 S C 1.355 175.934 174.600 -0.036 0.000 0.987 66 S CA 1.092 59.342 58.200 0.085 0.000 0.929 66 S CB 0.734 64.151 63.200 0.363 0.000 0.832 66 S HN 0.538 nan 8.310 nan 0.000 0.492 67 E N 2.047 122.192 120.200 -0.092 0.000 2.164 67 E HA -0.246 4.103 4.350 -0.001 0.000 0.206 67 E C 1.553 178.034 176.600 -0.199 0.000 1.032 67 E CA 1.918 58.252 56.400 -0.110 0.000 0.832 67 E CB -0.270 29.328 29.700 -0.169 0.000 0.742 67 E HN 0.700 nan 8.360 nan 0.000 0.460 68 E N -0.838 119.115 120.200 -0.413 0.000 2.515 68 E HA -0.129 4.220 4.350 -0.001 0.000 0.201 68 E C 0.173 176.332 176.600 -0.736 0.000 1.071 68 E CA 0.195 56.255 56.400 -0.567 0.000 0.880 68 E CB -0.018 29.321 29.700 -0.601 0.000 0.828 68 E HN 0.326 nan 8.360 nan 0.000 0.540 69 F N -0.405 119.507 119.950 -0.064 0.000 2.777 69 F HA 0.147 4.673 4.527 -0.001 0.000 0.291 69 F C 0.992 176.759 175.800 -0.055 0.000 1.187 69 F CA -0.182 57.775 58.000 -0.071 0.000 1.406 69 F CB 0.373 39.334 39.000 -0.064 0.000 0.982 69 F HN 0.033 nan 8.300 nan 0.000 0.509 70 L N -1.107 120.104 121.223 -0.019 0.000 2.481 70 L HA 0.078 4.417 4.340 -0.001 0.000 0.253 70 L C 2.026 178.862 176.870 -0.056 0.000 1.071 70 L CA 0.728 55.556 54.840 -0.020 0.000 1.189 70 L CB -0.701 41.368 42.059 0.016 0.000 2.356 70 L HN -0.048 nan 8.230 nan 0.000 0.545 71 V N -0.168 119.704 119.914 -0.071 0.000 2.218 71 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 71 V C 1.531 177.584 176.094 -0.068 0.000 1.057 71 V CA 1.894 64.160 62.300 -0.057 0.000 1.022 71 V CB -1.207 30.575 31.823 -0.069 0.000 0.645 71 V HN 0.520 nan 8.190 nan 0.000 0.451 79 S N 0.465 116.167 115.700 0.005 0.000 2.500 79 S HA -0.143 4.327 4.470 -0.001 0.000 0.239 79 S C 1.291 175.952 174.600 0.102 0.000 0.989 79 S CA 1.143 59.357 58.200 0.023 0.000 0.951 79 S CB -0.016 63.181 63.200 -0.006 0.000 0.759 79 S HN 0.492 nan 8.310 nan 0.000 0.523 80 N N 1.289 120.052 118.700 0.104 0.000 2.223 80 N HA 0.005 4.745 4.740 -0.001 0.000 0.185 80 N C -0.036 175.580 175.510 0.177 0.000 1.016 80 N CA 0.585 53.729 53.050 0.157 0.000 0.863 80 N CB -0.350 38.147 38.487 0.016 0.000 0.983 80 N HN 0.330 nan 8.380 nan 0.000 0.429 81 V N 1.565 121.550 119.914 0.119 0.000 2.406 81 V HA 0.114 4.233 4.120 -0.001 0.000 0.272 81 V C -0.319 175.876 176.094 0.167 0.000 1.043 81 V CA -0.613 61.733 62.300 0.076 0.000 0.915 81 V CB 0.729 32.546 31.823 -0.010 0.000 0.988 81 V HN 0.064 nan 8.190 nan 0.000 0.466 82 F N 5.361 125.309 119.950 -0.004 0.000 2.541 82 F HA 0.697 5.223 4.527 -0.001 0.000 0.351 82 F C 0.663 176.423 175.800 -0.066 0.000 1.209 82 F CA -0.540 57.463 58.000 0.006 0.000 1.277 82 F CB -0.170 38.815 39.000 -0.026 0.000 1.632 82 F HN 0.557 nan 8.300 nan 0.000 0.619 83 G N 4.313 112.922 108.800 -0.317 0.000 2.579 83 G HA2 0.380 4.340 3.960 -0.001 0.000 0.292 83 G HA3 0.380 4.340 3.960 -0.001 0.000 0.292 83 G C -3.464 171.193 174.900 -0.405 0.000 1.484 83 G CA -1.131 43.722 45.100 -0.412 0.000 0.813 83 G HN 0.052 nan 8.290 nan 0.000 0.515 84 P HA 0.386 nan 4.420 nan 0.000 0.274 84 P C 0.880 177.964 177.300 -0.361 0.000 1.237 84 P CA -0.208 62.554 63.100 -0.563 0.000 0.793 84 P CB 1.370 32.541 31.700 -0.882 0.000 0.977 85 V N 0.196 119.941 119.914 -0.282 0.000 3.287 85 V HA 0.019 4.138 4.120 -0.001 0.000 0.306 85 V C 1.777 177.722 176.094 -0.249 0.000 1.103 85 V CA 0.033 62.201 62.300 -0.221 0.000 1.159 85 V CB -0.589 31.136 31.823 -0.163 0.000 1.036 85 V HN 0.487 nan 8.190 nan 0.000 0.487 86 K N 0.821 121.108 120.400 -0.190 0.000 2.059 86 K HA -0.247 4.073 4.320 -0.001 0.000 0.212 86 K C 1.999 178.481 176.600 -0.196 0.000 1.050 86 K CA 2.564 58.770 56.287 -0.135 0.000 0.927 86 K CB -0.166 32.285 32.500 -0.082 0.000 0.714 86 K HN 0.883 nan 8.250 nan 0.000 0.447 87 E N 0.200 120.200 120.200 -0.333 0.000 2.153 87 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 87 E C 1.929 178.229 176.600 -0.499 0.000 0.988 87 E CA 0.987 57.089 56.400 -0.498 0.000 0.811 87 E CB 0.000 29.189 29.700 -0.852 0.000 0.746 87 E HN 0.052 nan 8.360 nan 0.000 0.466 88 V N 0.393 120.049 119.914 -0.430 0.000 2.535 88 V HA -0.059 4.061 4.120 -0.001 0.000 0.246 88 V C 2.057 178.027 176.094 -0.207 0.000 1.045 88 V CA 1.385 63.499 62.300 -0.309 0.000 1.058 88 V CB -0.451 31.203 31.823 -0.283 0.000 0.689 88 V HN 0.315 nan 8.190 nan 0.000 0.461 89 A N 0.102 122.814 122.820 -0.180 0.000 2.172 89 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 89 A C 2.236 179.926 177.584 0.176 0.000 1.154 89 A CA 0.923 52.947 52.037 -0.022 0.000 0.701 89 A CB -0.523 18.381 19.000 -0.162 0.000 0.789 89 A HN 0.509 nan 8.150 nan 0.000 0.465 90 R N -0.401 120.079 120.500 -0.033 0.000 2.211 90 R HA -0.113 4.226 4.340 -0.001 0.000 0.240 90 R C 1.607 177.931 176.300 0.040 0.000 1.144 90 R CA 1.192 57.213 56.100 -0.132 0.000 0.992 90 R CB -0.581 29.378 30.300 -0.568 0.000 0.869 90 R HN 0.531 nan 8.270 nan 0.000 0.462 91 L N 0.292 121.556 121.223 0.069 0.000 2.079 91 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 91 L C 2.543 179.551 176.870 0.229 0.000 1.081 91 L CA 1.545 56.468 54.840 0.137 0.000 0.752 91 L CB -0.329 41.642 42.059 -0.147 0.000 0.896 91 L HN 0.320 nan 8.230 nan 0.000 0.433 92 E N -0.386 119.944 120.200 0.217 0.000 2.166 92 E HA -0.076 4.274 4.350 -0.001 0.000 0.192 92 E C 2.142 178.818 176.600 0.127 0.000 0.967 92 E CA 0.683 57.222 56.400 0.232 0.000 0.840 92 E CB 0.063 29.940 29.700 0.295 0.000 0.795 92 E HN 0.380 nan 8.360 nan 0.000 0.470 93 G N 0.127 108.959 108.800 0.053 0.000 2.448 93 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 93 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 93 G C 0.708 175.485 174.900 -0.205 0.000 1.135 93 G CA 0.546 45.440 45.100 -0.343 0.000 0.784 93 G HN 0.195 nan 8.290 nan 0.000 0.543 94 S N -0.462 115.203 115.700 -0.058 0.000 2.718 94 S HA 0.392 4.862 4.470 -0.001 0.000 0.294 94 S C 0.971 175.618 174.600 0.078 0.000 1.157 94 S CA -0.665 57.537 58.200 0.002 0.000 1.121 94 S CB 0.958 64.177 63.200 0.032 0.000 1.015 94 S HN 0.243 nan 8.310 nan 0.000 0.479 95 K N 2.516 122.937 120.400 0.035 0.000 2.209 95 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 95 K C 1.670 178.273 176.600 0.005 0.000 1.048 95 K CA 1.220 57.523 56.287 0.026 0.000 0.940 95 K CB -0.072 32.428 32.500 -0.000 0.000 0.729 95 K HN 0.519 nan 8.250 nan 0.000 0.451 96 V N 0.448 120.380 119.914 0.030 0.000 2.307 96 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 96 V C 2.002 178.133 176.094 0.060 0.000 1.045 96 V CA 1.634 63.951 62.300 0.028 0.000 1.024 96 V CB -0.612 31.253 31.823 0.071 0.000 0.651 96 V HN 0.275 nan 8.190 nan 0.000 0.449 97 Y N 1.683 121.992 120.300 0.015 0.000 2.151 97 Y HA -0.290 4.259 4.550 -0.001 0.000 0.284 97 Y C 2.373 178.329 175.900 0.093 0.000 1.166 97 Y CA 1.720 59.852 58.100 0.052 0.000 1.163 97 Y CB -0.523 37.954 38.460 0.029 0.000 0.974 97 Y HN 0.150 nan 8.280 nan 0.000 0.511 98 A N 0.470 123.357 122.820 0.112 0.000 1.902 98 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 98 A C 2.219 179.824 177.584 0.036 0.000 1.181 98 A CA 1.773 53.885 52.037 0.125 0.000 0.623 98 A CB -0.481 18.648 19.000 0.214 0.000 0.818 98 A HN 0.345 nan 8.150 nan 0.000 0.443 99 K N -0.231 120.071 120.400 -0.162 0.000 2.097 99 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 99 K C 2.102 178.528 176.600 -0.290 0.000 1.050 99 K CA 1.340 57.360 56.287 -0.446 0.000 0.938 99 K CB -0.317 31.531 32.500 -1.086 0.000 0.718 99 K HN 0.493 nan 8.250 nan 0.000 0.442 100 R N -0.522 119.893 120.500 -0.142 0.000 2.090 100 R HA -0.014 4.326 4.340 -0.001 0.000 0.228 100 R C 1.332 177.611 176.300 -0.036 0.000 1.110 100 R CA 0.203 56.300 56.100 -0.005 0.000 0.973 100 R CB -0.252 30.062 30.300 0.023 0.000 0.869 100 R HN 0.061 nan 8.270 nan 0.000 0.440 104 K N 0.212 120.497 120.400 -0.193 0.000 2.009 104 K HA -0.103 4.216 4.320 -0.001 0.000 0.210 104 K C 1.008 177.280 176.600 -0.547 0.000 1.049 104 K CA 2.017 58.044 56.287 -0.432 0.000 0.929 104 K CB -0.107 31.997 32.500 -0.660 0.000 0.714 104 K HN 0.125 nan 8.250 nan 0.000 0.440 105 Y N -0.109 120.024 120.300 -0.278 0.000 2.495 105 Y HA 0.215 4.765 4.550 -0.001 0.000 0.293 105 Y C 0.899 176.749 175.900 -0.083 0.000 1.186 105 Y CA 0.251 58.221 58.100 -0.216 0.000 1.266 105 Y CB 0.532 38.713 38.460 -0.465 0.000 1.101 105 Y HN 0.308 nan 8.280 nan 0.000 0.517 106 G N 1.281 110.087 108.800 0.010 0.000 2.295 106 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.287 106 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.287 106 G C -0.162 174.758 174.900 0.034 0.000 1.055 106 G CA -0.010 45.107 45.100 0.029 0.000 0.922 106 G HN 0.385 nan 8.290 nan 0.000 0.503 107 I N -0.024 120.566 120.570 0.033 0.000 2.331 107 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 107 I C 1.107 177.223 176.117 -0.001 0.000 0.998 107 I CA -0.838 60.480 61.300 0.030 0.000 1.267 107 I CB 1.231 39.284 38.000 0.089 0.000 1.386 107 I HN 0.188 nan 8.210 nan 0.000 0.476 108 R N 4.831 125.288 120.500 -0.072 0.000 2.404 108 R HA 0.258 4.598 4.340 -0.001 0.000 0.315 108 R C -0.424 175.838 176.300 -0.062 0.000 1.032 108 R CA 0.508 56.519 56.100 -0.147 0.000 0.992 108 R CB 0.513 30.577 30.300 -0.393 0.000 0.959 108 R HN 0.737 nan 8.270 nan 0.000 0.428 109 T N 1.970 116.606 114.554 0.137 0.000 2.792 109 T HA 0.541 4.891 4.350 -0.001 0.000 0.303 109 T C -1.146 173.773 174.700 0.364 0.000 1.310 109 T CA -0.256 61.995 62.100 0.252 0.000 1.007 109 T CB 1.312 70.231 68.868 0.084 0.000 1.335 109 T HN 0.716 nan 8.240 nan 0.000 0.504 110 A N 2.232 125.200 122.820 0.247 0.000 2.445 110 A HA 0.548 4.867 4.320 -0.001 0.000 0.242 110 A C 0.573 178.333 177.584 0.295 0.000 1.075 110 A CA -0.134 52.002 52.037 0.165 0.000 0.777 110 A CB -0.004 19.030 19.000 0.057 0.000 1.013 110 A HN 0.885 nan 8.150 nan 0.000 0.493 111 R N -0.092 120.558 120.500 0.250 0.000 2.679 111 R HA 0.385 4.725 4.340 -0.001 0.000 0.268 111 R C -0.753 175.803 176.300 0.426 0.000 1.044 111 R CA 0.695 56.945 56.100 0.250 0.000 1.105 111 R CB 0.097 30.449 30.300 0.086 0.000 0.989 111 R HN 0.771 nan 8.270 nan 0.000 0.447 112 F N -0.426 119.671 119.950 0.246 0.000 2.693 112 F HA 0.521 5.047 4.527 -0.001 0.000 0.309 112 F C -1.510 174.466 175.800 0.292 0.000 1.129 112 F CA -1.142 57.042 58.000 0.307 0.000 0.948 112 F CB 1.350 40.440 39.000 0.150 0.000 1.315 112 F HN 0.299 nan 8.300 nan 0.000 0.447 113 E N 1.047 121.461 120.200 0.357 0.000 2.378 113 E HA 0.649 4.998 4.350 -0.001 0.000 0.265 113 E C -1.486 175.294 176.600 0.301 0.000 0.932 113 E CA -1.047 55.470 56.400 0.195 0.000 0.795 113 E CB 2.921 32.749 29.700 0.215 0.000 1.296 113 E HN 0.532 nan 8.360 nan 0.000 0.438 114 V N 0.807 120.853 119.914 0.220 0.000 2.384 114 V HA 0.556 4.676 4.120 -0.001 0.000 0.287 114 V C -0.369 175.787 176.094 0.103 0.000 1.020 114 V CA -0.766 61.639 62.300 0.176 0.000 0.850 114 V CB 1.248 33.179 31.823 0.180 0.000 0.987 114 V HN 0.705 nan 8.190 nan 0.000 0.436 115 A N 3.211 126.074 122.820 0.072 0.000 2.256 115 A HA 0.604 4.924 4.320 -0.001 0.000 0.317 115 A C 0.530 178.133 177.584 0.032 0.000 1.318 115 A CA -0.407 51.655 52.037 0.042 0.000 0.894 115 A CB 0.612 19.624 19.000 0.021 0.000 1.165 115 A HN 0.913 nan 8.150 nan 0.000 0.525 116 E N 0.907 121.125 120.200 0.031 0.000 2.340 116 E HA 0.026 4.375 4.350 -0.001 0.000 0.194 116 E C 0.745 177.352 176.600 0.013 0.000 0.996 116 E CA 1.090 57.504 56.400 0.024 0.000 0.869 116 E CB 0.445 30.162 29.700 0.028 0.000 0.835 116 E HN 0.821 nan 8.360 nan 0.000 0.493 117 T N -3.709 110.851 114.554 0.010 0.000 2.906 117 T HA 0.286 4.636 4.350 -0.001 0.000 0.295 117 T C -2.468 172.230 174.700 -0.002 0.000 1.075 117 T CA -2.208 59.894 62.100 0.003 0.000 1.005 117 T CB 1.868 70.738 68.868 0.004 0.000 1.136 117 T HN -0.350 nan 8.240 nan 0.000 0.498 118 P HA -0.101 nan 4.420 nan 0.000 0.217 118 P C 1.400 178.692 177.300 -0.014 0.000 1.148 118 P CA 0.980 64.071 63.100 -0.015 0.000 0.828 118 P CB 0.154 31.844 31.700 -0.016 0.000 0.783 119 E N 0.266 120.462 120.200 -0.008 0.000 2.058 119 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 119 E C 1.759 178.358 176.600 -0.001 0.000 0.997 119 E CA 1.348 57.745 56.400 -0.005 0.000 0.801 119 E CB -0.215 29.484 29.700 -0.001 0.000 0.746 119 E HN 0.319 nan 8.360 nan 0.000 0.450 120 E N 0.275 120.477 120.200 0.004 0.000 2.110 120 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 120 E C 2.169 178.776 176.600 0.011 0.000 0.988 120 E CA 0.718 57.125 56.400 0.012 0.000 0.804 120 E CB -0.123 29.589 29.700 0.020 0.000 0.745 120 E HN 0.181 nan 8.360 nan 0.000 0.458 121 L N 1.541 122.762 121.223 -0.004 0.000 2.042 121 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 121 L C 2.077 178.927 176.870 -0.033 0.000 1.076 121 L CA 1.748 56.574 54.840 -0.023 0.000 0.749 121 L CB -0.233 41.802 42.059 -0.040 0.000 0.893 121 L HN -0.058 nan 8.230 nan 0.000 0.432 122 R N -0.758 119.725 120.500 -0.028 0.000 2.073 122 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 122 R C 2.263 178.558 176.300 -0.010 0.000 1.134 122 R CA 1.432 57.514 56.100 -0.030 0.000 0.952 122 R CB -0.481 29.805 30.300 -0.023 0.000 0.850 122 R HN 0.495 nan 8.270 nan 0.000 0.433 123 E N 1.639 121.842 120.200 0.004 0.000 2.015 123 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 123 E C 1.506 178.130 176.600 0.040 0.000 0.991 123 E CA 1.474 57.884 56.400 0.017 0.000 0.802 123 E CB 0.110 29.820 29.700 0.016 0.000 0.759 123 E HN 0.217 nan 8.360 nan 0.000 0.447 124 K N 0.084 120.518 120.400 0.056 0.000 2.365 124 K HA -0.075 4.245 4.320 -0.001 0.000 0.199 124 K C 2.082 178.807 176.600 0.209 0.000 1.045 124 K CA 0.412 56.769 56.287 0.117 0.000 0.962 124 K CB -0.056 32.516 32.500 0.120 0.000 0.759 124 K HN 0.115 nan 8.250 nan 0.000 0.469 125 I N 2.000 122.637 120.570 0.111 0.000 2.493 125 I HA -0.196 3.973 4.170 -0.001 0.000 0.254 125 I C 1.460 177.710 176.117 0.222 0.000 1.160 125 I CA 1.425 62.788 61.300 0.105 0.000 1.445 125 I CB 0.017 37.924 38.000 -0.156 0.000 1.086 125 I HN -0.017 nan 8.210 nan 0.000 0.433 126 K N 0.109 120.592 120.400 0.137 0.000 2.360 126 K HA -0.134 4.186 4.320 -0.001 0.000 0.201 126 K C 1.685 178.353 176.600 0.114 0.000 1.046 126 K CA 0.819 57.177 56.287 0.118 0.000 0.945 126 K CB -0.078 32.456 32.500 0.057 0.000 0.750 126 K HN 0.300 nan 8.250 nan 0.000 0.464 127 K N -0.067 120.391 120.400 0.098 0.000 2.555 127 K HA 0.003 4.322 4.320 -0.001 0.000 0.193 127 K C -0.168 176.240 176.600 -0.320 0.000 1.032 127 K CA 0.529 56.732 56.287 -0.140 0.000 1.004 127 K CB 0.128 32.450 32.500 -0.296 0.000 0.804 127 K HN -0.026 nan 8.250 nan 0.000 0.496 128 F N -0.632 119.402 119.950 0.140 0.000 2.631 128 F HA 0.247 4.773 4.527 -0.001 0.000 0.328 128 F C 0.275 176.173 175.800 0.164 0.000 1.067 128 F CA -1.145 56.957 58.000 0.171 0.000 0.969 128 F CB 1.642 40.808 39.000 0.278 0.000 1.332 128 F HN -0.294 nan 8.300 nan 0.000 0.490 129 S N 0.338 116.139 115.700 0.168 0.000 2.568 129 S HA 0.440 4.909 4.470 -0.001 0.000 0.302 129 S C -2.306 171.987 174.600 -0.511 0.000 1.082 129 S CA -1.501 56.650 58.200 -0.081 0.000 1.009 129 S CB 1.854 65.036 63.200 -0.031 0.000 1.069 129 S HN 0.293 nan 8.310 nan 0.000 0.500 130 P HA -0.173 nan 4.420 nan 0.000 0.230 130 P C -2.050 174.723 177.300 -0.878 0.000 1.124 130 P CA 1.799 64.486 63.100 -0.687 0.000 0.985 130 P CB -1.788 29.756 31.700 -0.260 0.000 0.774 131 P HA 0.003 nan 4.420 nan 0.000 0.268 131 P C -0.780 176.229 177.300 -0.485 0.000 1.485 131 P CA 0.414 63.168 63.100 -0.578 0.000 1.102 131 P CB -0.726 30.531 31.700 -0.739 0.000 1.501 132 Y N 1.631 121.831 120.300 -0.167 0.000 2.310 132 Y HA 0.342 4.891 4.550 -0.001 0.000 0.326 132 Y C 0.904 176.733 175.900 -0.119 0.000 1.151 132 Y CA -0.696 57.333 58.100 -0.118 0.000 1.195 132 Y CB 1.320 39.716 38.460 -0.107 0.000 1.210 132 Y HN 0.075 nan 8.280 nan 0.000 0.483 133 V N 5.367 125.314 119.914 0.055 0.000 2.407 133 V HA 0.381 4.501 4.120 -0.001 0.000 0.291 133 V C -0.519 175.552 176.094 -0.038 0.000 1.018 133 V CA -0.759 61.558 62.300 0.029 0.000 0.842 133 V CB 1.308 33.185 31.823 0.090 0.000 0.996 133 V HN 0.529 nan 8.190 nan 0.000 0.426 134 I N 4.680 125.233 120.570 -0.028 0.000 2.474 134 I HA 0.574 4.743 4.170 -0.001 0.000 0.294 134 I C -0.144 175.960 176.117 -0.022 0.000 1.005 134 I CA -0.664 60.608 61.300 -0.046 0.000 1.113 134 I CB 2.099 40.068 38.000 -0.052 0.000 1.289 134 I HN 0.606 nan 8.210 nan 0.000 0.436 135 K N 4.564 124.953 120.400 -0.019 0.000 2.507 135 K HA 0.644 4.964 4.320 -0.001 0.000 0.252 135 K C -0.518 176.075 176.600 -0.011 0.000 0.943 135 K CA -0.711 55.570 56.287 -0.010 0.000 0.808 135 K CB 2.630 35.126 32.500 -0.007 0.000 1.142 135 K HN 0.688 nan 8.250 nan 0.000 0.426 136 A N 2.032 124.845 122.820 -0.012 0.000 2.546 136 A HA -0.060 4.260 4.320 -0.001 0.000 0.243 136 A C 0.985 178.559 177.584 -0.016 0.000 1.063 136 A CA 0.128 52.156 52.037 -0.015 0.000 0.757 136 A CB 0.047 19.036 19.000 -0.019 0.000 0.991 136 A HN 0.904 nan 8.150 nan 0.000 0.503 137 D N 2.472 122.864 120.400 -0.014 0.000 2.106 137 D HA -0.049 4.590 4.640 -0.001 0.000 0.191 137 D C 1.185 177.462 176.300 -0.038 0.000 0.997 137 D CA 2.024 56.016 54.000 -0.014 0.000 0.834 137 D CB -0.237 40.559 40.800 -0.006 0.000 0.956 137 D HN 0.691 nan 8.370 nan 0.000 0.448 138 G N -0.874 107.892 108.800 -0.056 0.000 2.557 138 G HA2 0.473 4.432 3.960 -0.001 0.000 0.292 138 G HA3 0.473 4.432 3.960 -0.001 0.000 0.292 138 G C -0.406 174.439 174.900 -0.092 0.000 1.237 138 G CA -0.727 44.315 45.100 -0.098 0.000 0.978 138 G HN 0.259 nan 8.290 nan 0.000 0.498 139 L N 0.081 121.223 121.223 -0.136 0.000 2.490 139 L HA 0.338 4.677 4.340 -0.001 0.000 0.274 139 L C 1.123 177.962 176.870 -0.050 0.000 1.201 139 L CA 0.027 54.812 54.840 -0.092 0.000 0.869 139 L CB 1.127 43.115 42.059 -0.120 0.000 1.123 139 L HN 0.582 nan 8.230 nan 0.000 0.484 140 A N 2.609 125.414 122.820 -0.024 0.000 2.609 140 A HA 0.505 4.824 4.320 -0.001 0.000 0.286 140 A C 1.125 178.708 177.584 -0.001 0.000 1.138 140 A CA 0.223 52.252 52.037 -0.014 0.000 0.960 140 A CB 0.191 19.183 19.000 -0.013 0.000 1.208 140 A HN 0.867 nan 8.150 nan 0.000 0.541 141 R N -0.041 120.463 120.500 0.007 0.000 3.264 141 R HA 0.024 4.364 4.340 -0.001 0.000 0.251 141 R C 1.720 178.030 176.300 0.016 0.000 0.971 141 R CA 1.401 57.513 56.100 0.020 0.000 0.658 141 R CB -2.879 27.436 30.300 0.024 0.000 1.095 141 R HN 2.410 nan 8.270 nan 0.000 0.443 142 G N -0.582 108.225 108.800 0.012 0.000 2.422 142 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.301 142 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.301 142 G C 0.664 175.569 174.900 0.009 0.000 0.981 142 G CA 0.950 46.056 45.100 0.012 0.000 0.994 142 G HN 1.001 nan 8.290 nan 0.000 0.514 143 K N -0.731 119.671 120.400 0.003 0.000 2.506 143 K HA 0.297 4.617 4.320 -0.001 0.000 0.204 143 K C 1.612 178.209 176.600 -0.004 0.000 1.045 143 K CA 0.345 56.630 56.287 -0.003 0.000 1.074 143 K CB 1.158 33.654 32.500 -0.008 0.000 0.842 143 K HN 0.276 nan 8.250 nan 0.000 0.514 144 G N 0.770 109.569 108.800 -0.003 0.000 3.735 144 G HA2 0.147 4.107 3.960 -0.001 0.000 0.283 144 G HA3 0.147 4.107 3.960 -0.001 0.000 0.283 144 G C -0.116 174.782 174.900 -0.003 0.000 1.007 144 G CA -0.014 45.083 45.100 -0.006 0.000 0.821 144 G HN -0.029 nan 8.290 nan 0.000 0.505 145 V N 2.428 122.345 119.914 0.004 0.000 2.333 145 V HA 0.397 4.517 4.120 -0.001 0.000 0.274 145 V C 0.000 176.101 176.094 0.010 0.000 1.028 145 V CA -0.511 61.795 62.300 0.010 0.000 0.851 145 V CB 1.110 32.945 31.823 0.021 0.000 1.000 145 V HN 0.157 nan 8.190 nan 0.000 0.456 146 L N 6.226 127.450 121.223 0.003 0.000 2.325 146 L HA 0.606 4.945 4.340 -0.001 0.000 0.279 146 L C -0.412 176.461 176.870 0.006 0.000 1.054 146 L CA -0.378 54.462 54.840 -0.000 0.000 0.804 146 L CB 1.548 43.601 42.059 -0.011 0.000 1.200 146 L HN 0.467 nan 8.230 nan 0.000 0.436 147 I N 4.578 125.147 120.570 -0.003 0.000 2.466 147 I HA 0.365 4.535 4.170 -0.001 0.000 0.279 147 I C -0.789 175.293 176.117 -0.059 0.000 1.033 147 I CA -0.096 61.185 61.300 -0.031 0.000 1.123 147 I CB 1.270 39.255 38.000 -0.026 0.000 1.237 147 I HN 0.370 nan 8.210 nan 0.000 0.460 148 L N 5.245 126.447 121.223 -0.034 0.000 2.365 148 L HA 0.464 4.803 4.340 -0.001 0.000 0.273 148 L C 0.624 177.491 176.870 -0.005 0.000 1.000 148 L CA -0.693 54.142 54.840 -0.007 0.000 0.819 148 L CB 2.015 44.094 42.059 0.033 0.000 1.284 148 L HN 0.437 nan 8.230 nan 0.000 0.418 149 D N 0.489 120.865 120.400 -0.040 0.000 2.117 149 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 149 D C 1.013 177.333 176.300 0.033 0.000 0.982 149 D CA 1.194 55.154 54.000 -0.066 0.000 0.828 149 D CB 0.281 41.042 40.800 -0.064 0.000 0.967 149 D HN 0.554 nan 8.370 nan 0.000 0.464 150 S N -0.337 115.421 115.700 0.096 0.000 2.565 150 S HA 0.271 4.741 4.470 -0.001 0.000 0.290 150 S C 0.819 175.535 174.600 0.192 0.000 1.150 150 S CA -0.836 57.450 58.200 0.144 0.000 1.058 150 S CB 3.088 66.324 63.200 0.060 0.000 1.032 150 S HN -0.028 nan 8.310 nan 0.000 0.510 151 K N 1.629 122.142 120.400 0.188 0.000 2.026 151 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 151 K C 1.525 178.056 176.600 -0.114 0.000 1.048 151 K CA 1.919 58.142 56.287 -0.107 0.000 0.929 151 K CB -0.341 32.132 32.500 -0.045 0.000 0.713 151 K HN 0.782 nan 8.250 nan 0.000 0.439 152 E N 0.793 120.971 120.200 -0.036 0.000 2.058 152 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 152 E C 1.918 178.493 176.600 -0.042 0.000 0.997 152 E CA 1.817 58.196 56.400 -0.036 0.000 0.801 152 E CB -0.099 29.593 29.700 -0.014 0.000 0.746 152 E HN 0.467 nan 8.360 nan 0.000 0.450 153 E N -0.014 120.171 120.200 -0.026 0.000 2.150 153 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 153 E C 1.544 178.119 176.600 -0.041 0.000 0.985 153 E CA 1.458 57.844 56.400 -0.024 0.000 0.814 153 E CB 0.081 29.777 29.700 -0.007 0.000 0.752 153 E HN 0.198 nan 8.360 nan 0.000 0.466 154 T N 0.939 115.453 114.554 -0.066 0.000 2.737 154 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 154 T C 1.859 176.483 174.700 -0.126 0.000 1.038 154 T CA 1.250 63.283 62.100 -0.112 0.000 1.144 154 T CB -0.126 68.599 68.868 -0.240 0.000 0.866 154 T HN 0.173 nan 8.240 nan 0.000 0.434 155 I N 1.424 121.913 120.570 -0.134 0.000 2.252 155 I HA -0.098 4.072 4.170 -0.001 0.000 0.245 155 I C 3.239 179.316 176.117 -0.067 0.000 1.102 155 I CA 1.597 62.834 61.300 -0.105 0.000 1.385 155 I CB -0.641 37.300 38.000 -0.098 0.000 1.064 155 I HN 0.336 nan 8.210 nan 0.000 0.414 156 E N 1.631 121.798 120.200 -0.054 0.000 2.031 156 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 156 E C 2.130 178.709 176.600 -0.034 0.000 0.994 156 E CA 1.769 58.146 56.400 -0.037 0.000 0.800 156 E CB -0.610 29.072 29.700 -0.029 0.000 0.752 156 E HN 0.522 nan 8.360 nan 0.000 0.447 157 K N -0.739 119.639 120.400 -0.036 0.000 2.076 157 K HA 0.065 4.385 4.320 -0.001 0.000 0.204 157 K C 2.596 179.176 176.600 -0.034 0.000 1.051 157 K CA 0.652 56.920 56.287 -0.031 0.000 0.949 157 K CB -0.095 32.389 32.500 -0.027 0.000 0.726 157 K HN 0.345 nan 8.250 nan 0.000 0.443 158 G N 0.706 109.478 108.800 -0.046 0.000 2.422 158 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 158 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 158 G C 1.472 176.349 174.900 -0.039 0.000 1.140 158 G CA 0.758 45.830 45.100 -0.047 0.000 0.775 158 G HN 0.163 nan 8.290 nan 0.000 0.545 159 S N 0.552 116.229 115.700 -0.039 0.000 2.356 159 S HA -0.063 4.406 4.470 -0.001 0.000 0.223 159 S C 2.195 176.781 174.600 -0.023 0.000 1.032 159 S CA 1.292 59.474 58.200 -0.030 0.000 1.005 159 S CB -0.187 62.995 63.200 -0.030 0.000 0.867 159 S HN 0.403 nan 8.310 nan 0.000 0.449 160 K N 0.592 120.978 120.400 -0.023 0.000 2.097 160 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 160 K C 2.058 178.647 176.600 -0.018 0.000 1.049 160 K CA 0.837 57.113 56.287 -0.018 0.000 0.933 160 K CB -0.316 32.173 32.500 -0.018 0.000 0.717 160 K HN 0.158 nan 8.250 nan 0.000 0.442 161 L N 1.429 122.640 121.223 -0.020 0.000 2.083 161 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 161 L C 1.811 178.671 176.870 -0.017 0.000 1.083 161 L CA 1.460 56.289 54.840 -0.019 0.000 0.752 161 L CB -0.178 41.868 42.059 -0.021 0.000 0.899 161 L HN 0.117 nan 8.230 nan 0.000 0.433 162 I N -0.708 119.851 120.570 -0.017 0.000 2.202 162 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 162 I C 1.956 178.066 176.117 -0.011 0.000 1.091 162 I CA 1.521 62.813 61.300 -0.013 0.000 1.368 162 I CB -0.178 37.815 38.000 -0.012 0.000 1.058 162 I HN 0.147 nan 8.210 nan 0.000 0.410 163 I N 0.418 120.980 120.570 -0.012 0.000 3.684 163 I HA 0.091 4.260 4.170 -0.001 0.000 0.304 163 I C 1.526 177.636 176.117 -0.010 0.000 1.278 163 I CA 0.566 61.860 61.300 -0.010 0.000 1.272 163 I CB -0.372 37.623 38.000 -0.010 0.000 1.029 163 I HN 0.452 nan 8.210 nan 0.000 0.458 164 G N 1.216 110.009 108.800 -0.012 0.000 2.143 164 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.249 164 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.249 164 G C 0.611 175.505 174.900 -0.010 0.000 0.981 164 G CA 0.229 45.322 45.100 -0.011 0.000 0.665 164 G HN 0.524 nan 8.290 nan 0.000 0.528 165 E N -1.005 119.189 120.200 -0.011 0.000 2.474 165 E HA 0.240 4.590 4.350 -0.001 0.000 0.194 165 E C 2.276 178.870 176.600 -0.011 0.000 1.041 165 E CA 0.313 56.707 56.400 -0.010 0.000 0.874 165 E CB 0.241 29.935 29.700 -0.010 0.000 0.914 165 E HN 0.444 nan 8.360 nan 0.000 0.498 166 L N 0.583 121.799 121.223 -0.013 0.000 2.056 166 L HA 0.139 4.478 4.340 -0.001 0.000 0.202 166 L C 0.596 177.459 176.870 -0.012 0.000 1.086 166 L CA 1.402 56.234 54.840 -0.013 0.000 0.758 166 L CB 0.275 42.325 42.059 -0.016 0.000 0.912 166 L HN -0.102 nan 8.230 nan 0.000 0.446 167 I N 0.945 121.508 120.570 -0.012 0.000 2.354 167 I HA 0.204 4.373 4.170 -0.001 0.000 0.286 167 I C -0.234 175.877 176.117 -0.010 0.000 1.007 167 I CA -0.894 60.400 61.300 -0.011 0.000 1.167 167 I CB 1.229 39.222 38.000 -0.012 0.000 1.320 167 I HN 0.012 nan 8.210 nan 0.000 0.458 168 K N 5.019 125.414 120.400 -0.007 0.000 2.504 168 K HA 0.131 4.451 4.320 -0.001 0.000 0.278 168 K C 1.049 177.646 176.600 -0.006 0.000 1.025 168 K CA 1.375 57.658 56.287 -0.005 0.000 1.093 168 K CB -0.060 32.438 32.500 -0.002 0.000 0.873 168 K HN 0.859 nan 8.250 nan 0.000 0.483 169 G N 1.904 110.699 108.800 -0.008 0.000 2.143 169 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 169 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 169 G C -0.487 174.403 174.900 -0.017 0.000 0.991 169 G CA 0.092 45.186 45.100 -0.010 0.000 0.689 169 G HN 0.539 nan 8.290 nan 0.000 0.522 170 V N -0.096 119.807 119.914 -0.017 0.000 2.638 170 V HA 0.869 4.988 4.120 -0.001 0.000 0.306 170 V C 0.004 176.086 176.094 -0.019 0.000 1.052 170 V CA -0.223 62.063 62.300 -0.022 0.000 0.885 170 V CB 2.083 33.893 31.823 -0.022 0.000 0.999 170 V HN 0.640 nan 8.190 nan 0.000 0.424 171 K N 3.035 123.422 120.400 -0.022 0.000 2.610 171 K HA 0.654 4.974 4.320 -0.001 0.000 0.267 171 K C -0.480 176.109 176.600 -0.018 0.000 0.943 171 K CA 0.364 56.641 56.287 -0.017 0.000 0.862 171 K CB 2.024 34.515 32.500 -0.015 0.000 1.376 171 K HN 1.524 nan 8.250 nan 0.000 0.412 172 G N 2.199 110.991 108.800 -0.012 0.000 2.343 172 G HA2 0.008 3.967 3.960 -0.001 0.000 0.562 172 G HA3 0.008 3.967 3.960 -0.001 0.000 0.562 172 G C -3.108 171.790 174.900 -0.003 0.000 1.269 172 G CA -0.915 44.180 45.100 -0.008 0.000 1.011 172 G HN 0.456 nan 8.290 nan 0.000 0.498 173 P HA 0.424 nan 4.420 nan 0.000 0.270 173 P C 0.220 177.527 177.300 0.012 0.000 1.227 173 P CA 0.149 63.259 63.100 0.016 0.000 0.788 173 P CB 0.904 32.623 31.700 0.031 0.000 0.926 174 V N -1.233 118.691 119.914 0.016 0.000 2.823 174 V HA 0.560 4.679 4.120 -0.001 0.000 0.312 174 V C -0.470 175.643 176.094 0.032 0.000 1.072 174 V CA -1.033 61.273 62.300 0.010 0.000 0.937 174 V CB 1.960 33.778 31.823 -0.009 0.000 1.013 174 V HN 0.175 nan 8.190 nan 0.000 0.430 175 V N 4.581 124.511 119.914 0.027 0.000 2.546 175 V HA 0.442 4.561 4.120 -0.001 0.000 0.284 175 V C 0.190 176.289 176.094 0.009 0.000 1.050 175 V CA -0.196 62.139 62.300 0.058 0.000 0.981 175 V CB 1.116 32.953 31.823 0.023 0.000 0.990 175 V HN 0.760 nan 8.190 nan 0.000 0.474 176 I N 3.676 124.250 120.570 0.007 0.000 2.330 176 I HA 0.422 4.592 4.170 -0.001 0.000 0.289 176 I C -0.548 175.447 176.117 -0.204 0.000 1.001 176 I CA -0.259 60.901 61.300 -0.234 0.000 1.193 176 I CB 1.352 39.113 38.000 -0.399 0.000 1.345 176 I HN 0.488 nan 8.210 nan 0.000 0.461 177 D N 5.260 125.552 120.400 -0.181 0.000 2.256 177 D HA 0.125 4.764 4.640 -0.001 0.000 0.246 177 D C -0.318 176.028 176.300 0.076 0.000 1.042 177 D CA -0.465 53.563 54.000 0.048 0.000 0.841 177 D CB 1.731 42.567 40.800 0.059 0.000 1.223 177 D HN 0.504 nan 8.370 nan 0.000 0.470 178 E N 3.330 123.753 120.200 0.371 0.000 2.415 178 E HA -0.026 4.323 4.350 -0.001 0.000 0.260 178 E C -0.669 176.026 176.600 0.159 0.000 1.016 178 E CA -0.318 56.316 56.400 0.391 0.000 0.924 178 E CB 0.310 30.191 29.700 0.300 0.000 0.961 178 E HN 0.255 nan 8.360 nan 0.000 0.459 179 F N 5.345 125.293 119.950 -0.002 0.000 2.529 179 F HA 0.188 4.714 4.527 -0.001 0.000 0.365 179 F C -0.694 174.992 175.800 -0.190 0.000 1.102 179 F CA -0.148 57.796 58.000 -0.093 0.000 1.271 179 F CB 0.429 39.374 39.000 -0.092 0.000 1.120 179 F HN 0.408 nan 8.300 nan 0.000 0.579 180 L N 7.002 127.609 121.223 -1.028 0.000 2.294 180 L HA 0.491 4.830 4.340 -0.001 0.000 0.283 180 L C 0.173 176.342 176.870 -1.168 0.000 1.015 180 L CA -1.071 53.119 54.840 -1.083 0.000 0.831 180 L CB 1.086 42.570 42.059 -0.958 0.000 1.217 180 L HN 0.821 nan 8.230 nan 0.000 0.420 181 A N 2.893 125.280 122.820 -0.722 0.000 2.561 181 A HA 0.591 4.910 4.320 -0.001 0.000 0.234 181 A C 0.696 178.177 177.584 -0.172 0.000 1.055 181 A CA 0.962 52.820 52.037 -0.298 0.000 0.756 181 A CB 0.044 19.041 19.000 -0.005 0.000 0.986 181 A HN 0.934 nan 8.150 nan 0.000 0.505 182 G N 1.464 110.201 108.800 -0.105 0.000 2.343 182 G HA2 0.328 4.287 3.960 -0.001 0.000 0.289 182 G HA3 0.328 4.287 3.960 -0.001 0.000 0.289 182 G C -1.614 173.271 174.900 -0.025 0.000 1.295 182 G CA -0.949 44.138 45.100 -0.021 0.000 0.869 182 G HN 0.789 nan 8.290 nan 0.000 0.522 183 N N 1.099 119.796 118.700 -0.004 0.000 2.419 183 N HA 0.373 5.112 4.740 -0.001 0.000 0.277 183 N C -0.312 175.191 175.510 -0.013 0.000 1.006 183 N CA -0.380 52.668 53.050 -0.005 0.000 0.923 183 N CB 2.399 40.888 38.487 0.002 0.000 1.140 183 N HN 0.723 nan 8.380 nan 0.000 0.488 184 E N 1.293 121.483 120.200 -0.015 0.000 2.373 184 E HA 0.425 4.775 4.350 -0.001 0.000 0.263 184 E C -1.092 175.502 176.600 -0.010 0.000 1.073 184 E CA -0.476 55.916 56.400 -0.013 0.000 0.894 184 E CB 0.679 30.377 29.700 -0.003 0.000 1.008 184 E HN 0.365 nan 8.360 nan 0.000 0.420 185 L N 2.127 123.346 121.223 -0.006 0.000 2.591 185 L HA 0.314 4.654 4.340 -0.001 0.000 0.257 185 L C -1.464 175.398 176.870 -0.013 0.000 0.935 185 L CA -0.278 54.563 54.840 0.001 0.000 0.873 185 L CB 2.025 44.084 42.059 -0.002 0.000 1.397 185 L HN 0.557 nan 8.230 nan 0.000 0.414 186 S N 3.054 118.749 115.700 -0.009 0.000 2.537 186 S HA 1.036 5.506 4.470 -0.001 0.000 0.301 186 S C -0.439 174.115 174.600 -0.077 0.000 1.092 186 S CA 0.124 58.211 58.200 -0.188 0.000 1.048 186 S CB 1.845 64.914 63.200 -0.219 0.000 1.053 186 S HN 1.361 nan 8.310 nan 0.000 0.501 190 V N 1.132 121.122 119.914 0.127 0.000 2.498 190 V HA 0.586 4.705 4.120 -0.001 0.000 0.279 190 V C -0.023 176.116 176.094 0.076 0.000 1.048 190 V CA -0.345 62.020 62.300 0.110 0.000 0.967 190 V CB 1.134 33.023 31.823 0.110 0.000 0.988 190 V HN 0.794 nan 8.190 nan 0.000 0.473 191 V N 3.714 123.671 119.914 0.071 0.000 2.760 191 V HA 0.552 4.671 4.120 -0.001 0.000 0.309 191 V C -0.647 175.553 176.094 0.176 0.000 1.077 191 V CA -0.674 61.693 62.300 0.112 0.000 0.910 191 V CB 2.221 34.069 31.823 0.041 0.000 1.008 191 V HN 0.933 nan 8.190 nan 0.000 0.424 192 N N 2.775 121.577 118.700 0.170 0.000 2.581 192 N HA 0.578 5.317 4.740 -0.001 0.000 0.279 192 N C 0.349 175.939 175.510 0.135 0.000 1.124 192 N CA 0.866 54.011 53.050 0.157 0.000 0.833 192 N CB 1.621 40.179 38.487 0.119 0.000 1.338 192 N HN 1.051 nan 8.380 nan 0.000 0.533 193 G N 3.484 112.373 108.800 0.148 0.000 2.620 193 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.315 193 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.315 193 G C 0.732 175.728 174.900 0.159 0.000 1.179 193 G CA 0.359 45.542 45.100 0.139 0.000 0.971 193 G HN 0.560 nan 8.290 nan 0.000 0.544 194 R N 1.623 122.216 120.500 0.155 0.000 2.290 194 R HA 0.131 4.471 4.340 -0.001 0.000 0.197 194 R C 0.369 176.805 176.300 0.226 0.000 0.913 194 R CA 0.062 56.281 56.100 0.198 0.000 1.040 194 R CB -0.232 30.175 30.300 0.178 0.000 0.992 194 R HN 0.521 nan 8.270 nan 0.000 0.500 195 N N 1.611 120.399 118.700 0.146 0.000 2.514 195 N HA 0.200 4.940 4.740 -0.001 0.000 0.277 195 N C -0.317 175.284 175.510 0.151 0.000 1.126 195 N CA 0.122 53.210 53.050 0.064 0.000 0.978 195 N CB 0.794 39.286 38.487 0.009 0.000 1.106 195 N HN -0.063 nan 8.380 nan 0.000 0.461 196 F N -1.681 118.232 119.950 -0.062 0.000 2.654 196 F HA 0.627 5.153 4.527 -0.001 0.000 0.308 196 F C -0.810 174.905 175.800 -0.141 0.000 1.108 196 F CA -1.439 56.482 58.000 -0.132 0.000 0.957 196 F CB 0.738 39.585 39.000 -0.255 0.000 1.309 196 F HN 0.161 nan 8.300 nan 0.000 0.446 197 V N 1.118 121.020 119.914 -0.019 0.000 2.540 197 V HA 0.674 4.794 4.120 -0.001 0.000 0.302 197 V C -0.625 175.457 176.094 -0.020 0.000 1.035 197 V CA -0.910 61.350 62.300 -0.067 0.000 0.873 197 V CB 1.471 33.262 31.823 -0.052 0.000 0.992 197 V HN 0.893 nan 8.190 nan 0.000 0.428 198 I N 5.400 125.955 120.570 -0.025 0.000 2.441 198 I HA 0.311 4.481 4.170 -0.001 0.000 0.287 198 I C 0.247 176.311 176.117 -0.088 0.000 1.049 198 I CA -0.198 61.050 61.300 -0.087 0.000 1.381 198 I CB 1.224 39.230 38.000 0.009 0.000 1.409 198 I HN 0.545 nan 8.210 nan 0.000 0.523 199 L N 7.422 128.564 121.223 -0.134 0.000 2.456 199 L HA 0.356 4.696 4.340 -0.001 0.000 0.257 199 L C -2.072 174.656 176.870 -0.236 0.000 1.162 199 L CA -1.806 52.979 54.840 -0.092 0.000 0.808 199 L CB 0.074 42.138 42.059 0.008 0.000 1.136 199 L HN 0.310 nan 8.230 nan 0.000 0.466 200 P HA -0.055 nan 4.420 nan 0.000 0.262 200 P C -0.891 176.318 177.300 -0.153 0.000 1.182 200 P CA 0.315 63.384 63.100 -0.053 0.000 0.761 200 P CB 0.104 31.811 31.700 0.011 0.000 0.795 201 F N 2.355 122.306 119.950 0.001 0.000 2.443 201 F HA 0.281 4.807 4.527 -0.001 0.000 0.353 201 F C 1.113 176.848 175.800 -0.108 0.000 1.101 201 F CA 0.073 58.050 58.000 -0.038 0.000 1.226 201 F CB 0.359 39.337 39.000 -0.037 0.000 1.140 201 F HN 0.084 nan 8.300 nan 0.000 0.557 202 V N 1.305 121.218 119.914 -0.003 0.000 3.040 202 V HA 0.701 4.821 4.120 -0.001 0.000 0.312 202 V C -0.888 175.061 176.094 -0.243 0.000 1.115 202 V CA -1.309 60.894 62.300 -0.162 0.000 0.998 202 V CB 2.041 33.820 31.823 -0.073 0.000 1.042 202 V HN 0.790 nan 8.190 nan 0.000 0.433 203 R N 1.553 121.759 120.500 -0.490 0.000 2.387 203 R HA 0.609 4.948 4.340 -0.001 0.000 0.314 203 R C -0.971 175.226 176.300 -0.171 0.000 0.958 203 R CA -0.236 55.625 56.100 -0.399 0.000 0.846 203 R CB 1.250 31.189 30.300 -0.601 0.000 1.147 203 R HN 1.066 nan 8.270 nan 0.000 0.447 204 D N 1.680 122.029 120.400 -0.084 0.000 2.326 204 D HA 0.208 4.848 4.640 -0.001 0.000 0.248 204 D C -1.240 175.031 176.300 -0.047 0.000 1.001 204 D CA -0.467 53.580 54.000 0.078 0.000 0.961 204 D CB 0.843 41.710 40.800 0.112 0.000 1.183 204 D HN 0.379 nan 8.370 nan 0.000 0.502 205 Y N 0.095 120.465 120.300 0.118 0.000 2.526 205 Y HA 0.292 4.842 4.550 -0.001 0.000 0.328 205 Y C 0.981 176.951 175.900 0.118 0.000 0.995 205 Y CA -0.802 57.375 58.100 0.128 0.000 1.304 205 Y CB 1.715 40.267 38.460 0.154 0.000 1.096 205 Y HN 0.250 nan 8.280 nan 0.000 0.499 206 K N 1.068 121.573 120.400 0.175 0.000 2.116 206 K HA 0.107 4.426 4.320 -0.001 0.000 0.203 206 K C 0.759 177.440 176.600 0.136 0.000 1.052 206 K CA 0.557 56.929 56.287 0.142 0.000 0.952 206 K CB 0.237 32.793 32.500 0.094 0.000 0.729 206 K HN 0.440 nan 8.250 nan 0.000 0.446 207 R N 1.270 121.852 120.500 0.137 0.000 2.582 207 R HA 0.089 4.429 4.340 -0.001 0.000 0.271 207 R C 0.664 177.045 176.300 0.135 0.000 1.078 207 R CA -0.452 55.715 56.100 0.112 0.000 1.127 207 R CB 0.130 30.490 30.300 0.100 0.000 1.038 207 R HN -0.003 nan 8.270 nan 0.000 0.500 211 G N 1.398 110.253 108.800 0.092 0.000 2.221 211 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.265 211 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.265 211 G C 0.027 174.977 174.900 0.083 0.000 1.041 211 G CA 0.242 45.390 45.100 0.080 0.000 0.807 211 G HN 0.817 nan 8.290 nan 0.000 0.502 212 D N -0.967 119.501 120.400 0.113 0.000 2.720 212 D HA -0.175 4.465 4.640 -0.001 0.000 0.229 212 D C 1.078 177.420 176.300 0.070 0.000 1.198 212 D CA 1.707 55.769 54.000 0.103 0.000 0.639 212 D CB -0.184 40.673 40.800 0.095 0.000 1.003 212 D HN 0.798 nan 8.370 nan 0.000 0.411 213 R N -0.391 120.146 120.500 0.063 0.000 2.797 213 R HA 0.693 5.033 4.340 -0.001 0.000 0.251 213 R C 1.024 177.348 176.300 0.040 0.000 1.107 213 R CA -0.175 55.951 56.100 0.042 0.000 1.084 213 R CB 1.241 31.560 30.300 0.032 0.000 1.205 213 R HN 0.200 nan 8.270 nan 0.000 0.515 214 G N 0.859 109.674 108.800 0.025 0.000 2.725 214 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 214 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 214 G C -2.584 172.322 174.900 0.010 0.000 1.357 214 G CA -0.943 44.167 45.100 0.017 0.000 0.866 214 G HN 0.487 nan 8.290 nan 0.000 0.548 215 P HA 0.211 nan 4.420 nan 0.000 0.274 215 P C -0.187 177.103 177.300 -0.016 0.000 1.237 215 P CA -0.513 62.572 63.100 -0.024 0.000 0.793 215 P CB 0.514 32.178 31.700 -0.060 0.000 0.977 216 N N 0.263 118.954 118.700 -0.015 0.000 2.479 216 N HA 0.161 4.901 4.740 -0.001 0.000 0.257 216 N C 0.578 176.063 175.510 -0.040 0.000 1.232 216 N CA 0.572 53.621 53.050 -0.000 0.000 0.920 216 N CB 0.564 39.056 38.487 0.009 0.000 1.105 216 N HN 0.551 nan 8.380 nan 0.000 0.444 217 T N -3.240 111.317 114.554 0.005 0.000 2.831 217 T HA 0.502 4.852 4.350 -0.001 0.000 0.287 217 T C 1.039 175.801 174.700 0.103 0.000 1.070 217 T CA -0.722 61.378 62.100 0.000 0.000 1.010 217 T CB 1.162 70.107 68.868 0.128 0.000 1.264 217 T HN 0.306 nan 8.240 nan 0.000 0.532 218 G N -1.224 107.692 108.800 0.194 0.000 2.920 218 G HA2 0.519 4.479 3.960 -0.001 0.000 0.208 218 G HA3 0.519 4.479 3.960 -0.001 0.000 0.208 218 G C 0.803 175.806 174.900 0.171 0.000 1.159 218 G CA 0.162 45.363 45.100 0.167 0.000 0.784 218 G HN 1.522 nan 8.290 nan 0.000 0.535 222 S N -0.892 114.975 115.700 0.278 0.000 2.611 222 S HA 0.861 5.331 4.470 -0.001 0.000 0.268 222 S C -1.345 173.496 174.600 0.401 0.000 1.156 222 S CA -0.606 57.807 58.200 0.356 0.000 0.817 222 S CB 1.817 65.135 63.200 0.196 0.000 1.122 222 S HN 2.092 nan 8.310 nan 0.000 0.466 223 W N 0.147 121.598 121.300 0.252 0.000 3.042 223 W HA 0.828 5.488 4.660 -0.001 0.000 0.342 223 W C -0.588 176.062 176.519 0.218 0.000 1.240 223 W CA -0.822 56.650 57.345 0.211 0.000 1.166 223 W CB 0.973 30.564 29.460 0.219 0.000 1.469 223 W HN 1.369 nan 8.180 nan 0.000 0.579 224 G N 0.818 109.943 108.800 0.542 0.000 2.559 224 G HA2 0.633 4.592 3.960 -0.001 0.000 0.291 224 G HA3 0.633 4.592 3.960 -0.001 0.000 0.291 224 G C -3.450 171.769 174.900 0.531 0.000 1.424 224 G CA -1.116 44.170 45.100 0.311 0.000 0.786 224 G HN 0.236 nan 8.290 nan 0.000 0.485 225 P HA 0.503 nan 4.420 nan 0.000 0.286 225 P C -0.249 177.203 177.300 0.254 0.000 1.261 225 P CA -0.466 62.727 63.100 0.155 0.000 0.821 225 P CB 2.006 33.733 31.700 0.046 0.000 1.013 226 V N 2.339 122.274 119.914 0.036 0.000 2.607 226 V HA 0.164 4.283 4.120 -0.001 0.000 0.289 226 V C 0.825 176.991 176.094 0.120 0.000 1.053 226 V CA -0.272 62.047 62.300 0.032 0.000 0.996 226 V CB 0.645 32.382 31.823 -0.143 0.000 0.995 226 V HN 0.596 nan 8.190 nan 0.000 0.476 227 E N 4.298 124.578 120.200 0.134 0.000 2.115 227 E HA 0.364 4.713 4.350 -0.001 0.000 0.282 227 E C -1.189 175.396 176.600 -0.025 0.000 0.987 227 E CA -0.597 55.850 56.400 0.078 0.000 0.797 227 E CB 0.707 30.483 29.700 0.127 0.000 1.086 227 E HN 0.437 nan 8.360 nan 0.000 0.397 228 I N 5.885 126.378 120.570 -0.129 0.000 2.412 228 I HA 0.337 4.507 4.170 -0.001 0.000 0.296 228 I C -2.051 173.989 176.117 -0.127 0.000 0.987 228 I CA -2.941 58.224 61.300 -0.225 0.000 1.180 228 I CB 0.780 38.433 38.000 -0.578 0.000 1.340 228 I HN 0.489 nan 8.210 nan 0.000 0.455 229 P HA 0.064 nan 4.420 nan 0.000 0.267 229 P C 0.970 178.243 177.300 -0.046 0.000 1.200 229 P CA 0.019 63.091 63.100 -0.047 0.000 0.772 229 P CB 0.547 32.226 31.700 -0.036 0.000 0.855 230 S N 1.359 117.049 115.700 -0.016 0.000 2.382 230 S HA -0.240 4.230 4.470 -0.001 0.000 0.228 230 S C 1.264 175.866 174.600 0.003 0.000 1.027 230 S CA 1.726 59.926 58.200 0.001 0.000 0.991 230 S CB -1.148 62.059 63.200 0.012 0.000 0.823 230 S HN 0.578 nan 8.310 nan 0.000 0.469 231 D N 1.573 121.970 120.400 -0.004 0.000 2.117 231 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 231 D C 1.787 178.082 176.300 -0.007 0.000 0.987 231 D CA 1.733 55.732 54.000 -0.002 0.000 0.829 231 D CB -1.356 39.441 40.800 -0.005 0.000 0.961 231 D HN 0.401 nan 8.370 nan 0.000 0.460 232 T N 0.475 115.013 114.554 -0.027 0.000 2.746 232 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 232 T C 2.054 176.737 174.700 -0.030 0.000 1.039 232 T CA 0.960 63.034 62.100 -0.043 0.000 1.142 232 T CB -0.375 68.444 68.868 -0.081 0.000 0.866 232 T HN 0.187 nan 8.240 nan 0.000 0.444 233 I N 0.748 121.299 120.570 -0.031 0.000 2.226 233 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 233 I C 2.597 178.780 176.117 0.109 0.000 1.100 233 I CA 1.305 62.633 61.300 0.046 0.000 1.374 233 I CB -0.290 37.745 38.000 0.058 0.000 1.057 233 I HN 0.175 nan 8.210 nan 0.000 0.413 234 K N 1.415 121.859 120.400 0.074 0.000 2.097 234 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 234 K C 2.058 178.710 176.600 0.086 0.000 1.049 234 K CA 1.462 57.800 56.287 0.086 0.000 0.933 234 K CB 0.058 32.590 32.500 0.054 0.000 0.717 234 K HN 0.180 nan 8.250 nan 0.000 0.442 235 K N 0.198 120.628 120.400 0.050 0.000 2.097 235 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 235 K C 2.038 178.662 176.600 0.040 0.000 1.050 235 K CA 1.379 57.681 56.287 0.026 0.000 0.938 235 K CB -0.080 32.412 32.500 -0.013 0.000 0.718 235 K HN 0.187 nan 8.250 nan 0.000 0.442 236 I N 1.340 121.957 120.570 0.078 0.000 2.252 236 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 236 I C 2.101 178.358 176.117 0.234 0.000 1.102 236 I CA 1.327 62.698 61.300 0.117 0.000 1.385 236 I CB -0.179 37.951 38.000 0.216 0.000 1.064 236 I HN 0.224 nan 8.210 nan 0.000 0.414 237 E N 0.436 120.829 120.200 0.322 0.000 2.085 237 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 237 E C 2.034 178.836 176.600 0.336 0.000 0.994 237 E CA 1.378 58.050 56.400 0.453 0.000 0.801 237 E CB -0.105 29.819 29.700 0.373 0.000 0.743 237 E HN 0.474 nan 8.360 nan 0.000 0.453 238 E N 0.782 121.096 120.200 0.191 0.000 2.150 238 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 238 E C 2.117 178.762 176.600 0.075 0.000 0.985 238 E CA 0.465 56.941 56.400 0.126 0.000 0.814 238 E CB 0.058 29.801 29.700 0.072 0.000 0.752 238 E HN 0.203 nan 8.360 nan 0.000 0.466 239 L N -0.104 121.124 121.223 0.009 0.000 2.046 239 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 239 L C 2.276 179.072 176.870 -0.125 0.000 1.077 239 L CA 0.980 55.770 54.840 -0.083 0.000 0.747 239 L CB -0.409 41.533 42.059 -0.194 0.000 0.896 239 L HN 0.194 nan 8.230 nan 0.000 0.432 240 F N 0.354 120.210 119.950 -0.158 0.000 2.102 240 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 240 F C 2.442 178.034 175.800 -0.347 0.000 1.105 240 F CA 1.487 59.218 58.000 -0.448 0.000 1.239 240 F CB -0.542 37.797 39.000 -1.102 0.000 0.991 240 F HN 0.116 nan 8.300 nan 0.000 0.474 241 D N 0.073 120.518 120.400 0.074 0.000 2.104 241 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 241 D C 2.194 178.605 176.300 0.186 0.000 0.994 241 D CA 1.266 55.388 54.000 0.203 0.000 0.830 241 D CB -0.212 40.742 40.800 0.256 0.000 0.959 241 D HN 0.235 nan 8.370 nan 0.000 0.452 242 K N -0.294 120.197 120.400 0.152 0.000 2.155 242 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 242 K C 2.082 178.775 176.600 0.155 0.000 1.052 242 K CA 0.861 57.264 56.287 0.193 0.000 0.948 242 K CB 0.084 32.673 32.500 0.148 0.000 0.728 242 K HN 0.041 nan 8.250 nan 0.000 0.448 243 T N 1.838 116.470 114.554 0.129 0.000 2.737 243 T HA -0.077 4.273 4.350 -0.001 0.000 0.265 243 T C 1.790 176.546 174.700 0.094 0.000 1.038 243 T CA 0.992 63.191 62.100 0.165 0.000 1.144 243 T CB -0.089 68.821 68.868 0.071 0.000 0.866 243 T HN 0.106 nan 8.240 nan 0.000 0.434 244 L N -0.084 121.171 121.223 0.053 0.000 2.093 244 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 244 L C 2.532 179.476 176.870 0.123 0.000 1.085 244 L CA 1.109 55.987 54.840 0.063 0.000 0.755 244 L CB -0.556 41.554 42.059 0.085 0.000 0.904 244 L HN 0.505 nan 8.230 nan 0.000 0.435 245 W N 1.569 122.858 121.300 -0.018 0.000 2.335 245 W HA -0.185 4.475 4.660 -0.000 0.000 0.311 245 W C 1.962 178.352 176.519 -0.216 0.000 1.213 245 W CA 1.515 58.826 57.345 -0.058 0.000 1.274 245 W CB -0.336 29.109 29.460 -0.025 0.000 1.148 245 W HN 0.180 nan 8.180 nan 0.000 0.498 246 G N 1.126 109.491 108.800 -0.725 0.000 2.440 246 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 246 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 246 G C 1.450 175.953 174.900 -0.661 0.000 1.154 246 G CA 1.860 45.996 45.100 -1.607 0.000 0.767 246 G HN 0.249 nan 8.290 nan 0.000 0.552 247 V N 0.549 120.398 119.914 -0.108 0.000 2.287 247 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 247 V C 2.647 178.721 176.094 -0.034 0.000 1.053 247 V CA 2.230 64.542 62.300 0.021 0.000 1.027 247 V CB -0.522 31.345 31.823 0.073 0.000 0.646 247 V HN 0.448 nan 8.190 nan 0.000 0.447 248 E N -0.054 120.070 120.200 -0.127 0.000 2.051 248 E HA -0.274 4.075 4.350 -0.001 0.000 0.192 248 E C 2.278 178.708 176.600 -0.283 0.000 0.991 248 E CA 1.409 57.739 56.400 -0.117 0.000 0.799 248 E CB -0.118 29.592 29.700 0.017 0.000 0.748 248 E HN 0.480 nan 8.360 nan 0.000 0.449 249 K N 0.831 120.830 120.400 -0.668 0.000 2.209 249 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 249 K C 1.681 178.169 176.600 -0.187 0.000 1.048 249 K CA 0.993 56.919 56.287 -0.601 0.000 0.940 249 K CB 0.226 32.138 32.500 -0.981 0.000 0.729 249 K HN -0.065 nan 8.250 nan 0.000 0.451 250 E N -0.806 119.350 120.200 -0.073 0.000 2.478 250 E HA -0.010 4.340 4.350 -0.001 0.000 0.198 250 E C 1.024 177.594 176.600 -0.051 0.000 1.046 250 E CA 0.954 57.435 56.400 0.136 0.000 0.870 250 E CB 0.472 30.401 29.700 0.383 0.000 0.818 250 E HN 0.549 nan 8.360 nan 0.000 0.527 251 G N -0.130 108.540 108.800 -0.215 0.000 2.184 251 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.206 251 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.206 251 G C -0.180 174.335 174.900 -0.640 0.000 0.995 251 G CA -0.108 44.715 45.100 -0.462 0.000 0.651 251 G HN 0.173 nan 8.290 nan 0.000 0.511 252 Y N 0.179 120.465 120.300 -0.023 0.000 2.621 252 Y HA 0.791 5.341 4.550 -0.001 0.000 0.334 252 Y C 0.450 176.343 175.900 -0.012 0.000 1.074 252 Y CA -0.585 57.500 58.100 -0.025 0.000 1.149 252 Y CB 2.005 40.444 38.460 -0.036 0.000 1.302 252 Y HN 0.551 nan 8.280 nan 0.000 0.501 253 A N 0.793 123.707 122.820 0.156 0.000 2.343 253 A HA 0.525 4.845 4.320 -0.001 0.000 0.308 253 A C -2.136 175.506 177.584 0.097 0.000 1.092 253 A CA -0.619 51.484 52.037 0.111 0.000 0.751 253 A CB 0.343 19.386 19.000 0.071 0.000 1.203 253 A HN 0.665 nan 8.150 nan 0.000 0.452 254 Y N 2.869 123.168 120.300 -0.002 0.000 2.336 254 Y HA 0.500 5.050 4.550 -0.001 0.000 0.335 254 Y C 0.424 176.284 175.900 -0.067 0.000 1.046 254 Y CA 0.204 58.271 58.100 -0.055 0.000 1.198 254 Y CB 0.587 39.009 38.460 -0.063 0.000 1.182 254 Y HN 0.634 nan 8.280 nan 0.000 0.502 255 R N 4.418 124.808 120.500 -0.184 0.000 2.561 255 R HA 0.690 5.030 4.340 -0.001 0.000 0.297 255 R C -0.149 175.795 176.300 -0.593 0.000 0.969 255 R CA -0.322 55.680 56.100 -0.163 0.000 0.879 255 R CB 1.767 32.017 30.300 -0.084 0.000 1.178 255 R HN 0.955 nan 8.270 nan 0.000 0.445 256 G N 2.243 110.460 108.800 -0.972 0.000 2.250 256 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.189 256 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.189 256 G C -1.546 172.802 174.900 -0.920 0.000 1.298 256 G CA -0.923 43.186 45.100 -1.651 0.000 1.246 256 G HN 0.304 nan 8.290 nan 0.000 0.513 257 F N 0.276 120.171 119.950 -0.091 0.000 2.508 257 F HA 0.813 5.340 4.527 -0.001 0.000 0.325 257 F C 0.066 176.012 175.800 0.244 0.000 1.090 257 F CA -0.850 57.216 58.000 0.110 0.000 0.945 257 F CB 2.066 41.141 39.000 0.125 0.000 1.156 257 F HN 0.476 nan 8.300 nan 0.000 0.463 258 L N 4.305 125.729 121.223 0.335 0.000 2.381 258 L HA 0.515 4.855 4.340 -0.001 0.000 0.274 258 L C -1.876 175.226 176.870 0.387 0.000 0.988 258 L CA -0.873 54.121 54.840 0.256 0.000 0.824 258 L CB 1.250 43.234 42.059 -0.125 0.000 1.263 258 L HN 0.551 nan 8.230 nan 0.000 0.410 259 Y N 5.534 125.976 120.300 0.236 0.000 2.352 259 Y HA 0.711 5.260 4.550 -0.001 0.000 0.339 259 Y C -1.558 174.446 175.900 0.173 0.000 0.992 259 Y CA -1.080 57.142 58.100 0.203 0.000 1.100 259 Y CB 1.341 39.891 38.460 0.150 0.000 1.192 259 Y HN 0.561 nan 8.280 nan 0.000 0.458 260 L N 6.611 127.710 121.223 -0.207 0.000 2.305 260 L HA 0.561 4.901 4.340 -0.001 0.000 0.284 260 L C 0.449 177.041 176.870 -0.464 0.000 1.013 260 L CA -1.056 53.641 54.840 -0.238 0.000 0.819 260 L CB 1.588 43.431 42.059 -0.360 0.000 1.227 260 L HN 0.946 nan 8.230 nan 0.000 0.417 261 G N 4.533 113.242 108.800 -0.153 0.000 2.320 261 G HA2 0.606 4.566 3.960 -0.001 0.000 0.300 261 G HA3 0.606 4.566 3.960 -0.001 0.000 0.300 261 G C -0.451 174.404 174.900 -0.075 0.000 1.126 261 G CA -0.244 44.824 45.100 -0.053 0.000 0.896 261 G HN 0.391 nan 8.290 nan 0.000 0.436 265 H N 3.160 122.284 119.070 0.090 0.000 2.840 265 H HA 0.331 4.887 4.556 -0.001 0.000 0.340 265 H C -0.551 174.836 175.328 0.100 0.000 1.004 265 H CA -0.259 55.802 56.048 0.021 0.000 1.288 265 H CB 1.468 31.135 29.762 -0.159 0.000 1.607 265 H HN 0.592 nan 8.280 nan 0.000 0.522 266 D N 4.482 124.655 120.400 -0.378 0.000 2.704 266 D HA -0.202 4.438 4.640 -0.001 0.000 0.232 266 D C 1.106 177.343 176.300 -0.104 0.000 1.183 266 D CA 1.868 55.694 54.000 -0.290 0.000 0.647 266 D CB -1.081 39.445 40.800 -0.456 0.000 1.013 266 D HN 1.171 nan 8.370 nan 0.000 0.415 267 G N -0.037 108.735 108.800 -0.047 0.000 2.234 267 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 267 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 267 G C -0.092 174.804 174.900 -0.006 0.000 0.987 267 G CA 0.605 45.691 45.100 -0.022 0.000 0.625 267 G HN 0.497 nan 8.290 nan 0.000 0.532 268 D N 1.139 121.557 120.400 0.030 0.000 2.481 268 D HA 0.581 5.221 4.640 -0.001 0.000 0.244 268 D C -2.472 173.849 176.300 0.036 0.000 1.057 268 D CA -1.400 52.592 54.000 -0.013 0.000 0.848 268 D CB 2.451 43.194 40.800 -0.096 0.000 1.388 268 D HN 0.082 nan 8.370 nan 0.000 0.475 269 P HA 0.213 nan 4.420 nan 0.000 0.287 269 P C -1.287 175.923 177.300 -0.150 0.000 1.281 269 P CA -0.311 62.777 63.100 -0.020 0.000 0.781 269 P CB 0.362 32.032 31.700 -0.049 0.000 0.903 270 Y N 1.884 122.163 120.300 -0.036 0.000 2.387 270 Y HA 0.400 4.950 4.550 -0.001 0.000 0.336 270 Y C 0.982 176.822 175.900 -0.101 0.000 1.067 270 Y CA -0.854 57.215 58.100 -0.052 0.000 1.114 270 Y CB 1.380 39.817 38.460 -0.037 0.000 1.208 270 Y HN 0.199 nan 8.280 nan 0.000 0.458 271 I N 4.704 125.265 120.570 -0.014 0.000 2.322 271 I HA 0.049 4.219 4.170 -0.001 0.000 0.292 271 I C 0.714 176.759 176.117 -0.120 0.000 1.060 271 I CA 0.244 61.455 61.300 -0.148 0.000 1.309 271 I CB 0.734 38.537 38.000 -0.328 0.000 1.415 271 I HN 0.706 nan 8.210 nan 0.000 0.492 272 L N 5.932 127.097 121.223 -0.096 0.000 2.270 272 L HA 0.075 4.414 4.340 -0.001 0.000 0.210 272 L C 0.706 177.525 176.870 -0.085 0.000 1.104 272 L CA 0.803 55.604 54.840 -0.065 0.000 0.804 272 L CB -0.189 41.856 42.059 -0.025 0.000 0.937 272 L HN 0.732 nan 8.230 nan 0.000 0.450 273 E N -2.397 117.726 120.200 -0.128 0.000 2.389 273 E HA 0.201 4.551 4.350 -0.001 0.000 0.281 273 E C -1.778 174.770 176.600 -0.086 0.000 1.111 273 E CA -0.833 55.508 56.400 -0.098 0.000 0.869 273 E CB 0.726 30.446 29.700 0.033 0.000 1.259 273 E HN -0.206 nan 8.360 nan 0.000 0.434 274 Y N 0.875 121.240 120.300 0.109 0.000 2.360 274 Y HA 0.516 5.066 4.550 -0.001 0.000 0.337 274 Y C -0.200 175.805 175.900 0.175 0.000 1.039 274 Y CA -0.728 57.455 58.100 0.138 0.000 1.109 274 Y CB 1.756 40.264 38.460 0.080 0.000 1.201 274 Y HN 0.448 nan 8.280 nan 0.000 0.458 275 N N 0.564 119.515 118.700 0.418 0.000 2.272 275 N HA 0.433 5.173 4.740 -0.001 0.000 0.305 275 N C -0.348 175.323 175.510 0.268 0.000 1.103 275 N CA -0.715 52.474 53.050 0.231 0.000 0.791 275 N CB 2.149 40.603 38.487 -0.056 0.000 1.356 275 N HN 0.371 nan 8.380 nan 0.000 0.486 276 V N -1.124 118.902 119.914 0.187 0.000 3.039 276 V HA 0.568 4.688 4.120 -0.001 0.000 0.369 276 V C -0.275 175.910 176.094 0.152 0.000 1.344 276 V CA -0.242 62.178 62.300 0.200 0.000 1.270 276 V CB -1.376 30.484 31.823 0.062 0.000 1.284 276 V HN 0.716 nan 8.190 nan 0.000 0.518 277 R N -0.937 119.661 120.500 0.163 0.000 2.741 277 R HA 0.697 5.037 4.340 -0.001 0.000 0.274 277 R C -1.251 175.105 176.300 0.093 0.000 1.029 277 R CA -1.019 55.165 56.100 0.140 0.000 0.880 277 R CB 0.533 30.850 30.300 0.028 0.000 1.264 277 R HN 0.101 nan 8.270 nan 0.000 0.465 278 L N 0.539 121.743 121.223 -0.033 0.000 2.439 278 L HA 0.645 4.984 4.340 -0.001 0.000 0.261 278 L C 1.133 177.967 176.870 -0.060 0.000 1.153 278 L CA -0.434 54.397 54.840 -0.015 0.000 0.808 278 L CB 1.049 43.004 42.059 -0.173 0.000 1.126 278 L HN 0.911 nan 8.230 nan 0.000 0.460 279 G N -0.332 108.466 108.800 -0.003 0.000 2.634 279 G HA2 0.224 4.183 3.960 -0.001 0.000 0.255 279 G HA3 0.224 4.183 3.960 -0.001 0.000 0.255 279 G C -1.114 173.756 174.900 -0.050 0.000 1.205 279 G CA -0.102 44.965 45.100 -0.056 0.000 0.884 279 G HN 0.609 nan 8.290 nan 0.000 0.549 280 D N -0.021 120.363 120.400 -0.027 0.000 2.575 280 D HA 0.348 4.988 4.640 -0.001 0.000 0.250 280 D C -2.198 174.147 176.300 0.076 0.000 1.279 280 D CA -1.613 52.380 54.000 -0.011 0.000 0.925 280 D CB 2.489 43.279 40.800 -0.016 0.000 1.261 280 D HN 0.086 nan 8.370 nan 0.000 0.567 281 P HA 0.282 nan 4.420 nan 0.000 0.262 281 P C 0.370 177.692 177.300 0.037 0.000 1.651 281 P CA -0.053 63.101 63.100 0.089 0.000 1.119 281 P CB 0.746 32.589 31.700 0.238 0.000 1.552 282 E N -0.356 119.862 120.200 0.029 0.000 2.106 282 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 282 E C 1.718 178.282 176.600 -0.060 0.000 0.984 282 E CA 1.639 58.049 56.400 0.017 0.000 0.806 282 E CB -0.837 28.900 29.700 0.062 0.000 0.750 282 E HN 0.168 nan 8.360 nan 0.000 0.458 283 T N 0.842 115.320 114.554 -0.127 0.000 2.684 283 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 283 T C 1.493 176.004 174.700 -0.316 0.000 1.036 283 T CA 1.579 63.527 62.100 -0.253 0.000 1.148 283 T CB -0.289 68.397 68.868 -0.303 0.000 0.863 283 T HN 0.138 nan 8.240 nan 0.000 0.436 284 E N 0.512 120.521 120.200 -0.317 0.000 2.086 284 E HA -0.123 4.226 4.350 -0.001 0.000 0.200 284 E C 2.285 178.833 176.600 -0.087 0.000 1.012 284 E CA 1.081 57.285 56.400 -0.327 0.000 0.812 284 E CB -0.617 28.993 29.700 -0.150 0.000 0.743 284 E HN 0.270 nan 8.360 nan 0.000 0.453 285 V N 0.457 120.354 119.914 -0.028 0.000 2.323 285 V HA -0.210 3.910 4.120 -0.001 0.000 0.244 285 V C 2.176 178.275 176.094 0.008 0.000 1.041 285 V CA 1.559 63.882 62.300 0.038 0.000 1.025 285 V CB -0.417 31.452 31.823 0.077 0.000 0.656 285 V HN 0.236 nan 8.190 nan 0.000 0.451 286 I N -0.172 120.367 120.570 -0.051 0.000 2.127 286 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 286 I C 2.413 178.482 176.117 -0.079 0.000 1.075 286 I CA 1.448 62.712 61.300 -0.060 0.000 1.334 286 I CB -0.484 37.460 38.000 -0.094 0.000 1.040 286 I HN 0.126 nan 8.210 nan 0.000 0.405 287 V N 0.391 120.182 119.914 -0.204 0.000 2.332 287 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 287 V C 2.407 178.575 176.094 0.123 0.000 1.055 287 V CA 2.527 64.729 62.300 -0.163 0.000 1.038 287 V CB -0.976 30.668 31.823 -0.297 0.000 0.651 287 V HN 0.492 nan 8.190 nan 0.000 0.450 288 T N 0.048 114.674 114.554 0.121 0.000 2.995 288 T HA -0.001 4.348 4.350 -0.001 0.000 0.269 288 T C 1.757 176.552 174.700 0.159 0.000 1.091 288 T CA 0.970 63.181 62.100 0.186 0.000 1.128 288 T CB -0.180 68.745 68.868 0.095 0.000 0.891 288 T HN 0.316 nan 8.240 nan 0.000 0.492 289 L N 0.492 121.778 121.223 0.106 0.000 2.313 289 L HA 0.160 4.500 4.340 -0.001 0.000 0.214 289 L C 0.912 177.832 176.870 0.084 0.000 1.119 289 L CA 0.562 55.451 54.840 0.083 0.000 0.809 289 L CB 0.081 42.172 42.059 0.054 0.000 0.933 289 L HN 0.183 nan 8.230 nan 0.000 0.449 290 N N -1.509 117.253 118.700 0.104 0.000 3.111 290 N HA 0.101 4.840 4.740 -0.001 0.000 0.200 290 N C -2.299 173.281 175.510 0.116 0.000 1.464 290 N CA -0.830 52.279 53.050 0.098 0.000 0.758 290 N CB 0.814 39.347 38.487 0.078 0.000 1.548 290 N HN -0.278 nan 8.380 nan 0.000 0.595 291 P HA -0.088 nan 4.420 nan 0.000 0.215 291 P C 0.972 178.277 177.300 0.009 0.000 1.153 291 P CA 1.190 64.331 63.100 0.068 0.000 0.853 291 P CB 0.561 32.227 31.700 -0.058 0.000 0.788 292 E N -0.678 119.515 120.200 -0.012 0.000 2.049 292 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 292 E C 2.285 178.877 176.600 -0.012 0.000 1.007 292 E CA 1.547 57.931 56.400 -0.027 0.000 0.809 292 E CB -0.948 28.744 29.700 -0.014 0.000 0.749 292 E HN 0.265 nan 8.360 nan 0.000 0.450 293 G N 0.403 109.222 108.800 0.031 0.000 2.403 293 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 293 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 293 G C 1.340 176.269 174.900 0.048 0.000 1.154 293 G CA 0.308 45.428 45.100 0.032 0.000 0.784 293 G HN 0.203 nan 8.290 nan 0.000 0.538 294 F N 1.498 121.426 119.950 -0.036 0.000 2.046 294 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 294 F C 2.714 178.464 175.800 -0.082 0.000 1.123 294 F CA 1.716 59.704 58.000 -0.020 0.000 1.199 294 F CB -0.529 38.465 39.000 -0.010 0.000 0.972 294 F HN -0.003 nan 8.300 nan 0.000 0.474 295 V N 1.212 121.010 119.914 -0.193 0.000 2.278 295 V HA -0.408 3.712 4.120 -0.001 0.000 0.251 295 V C 2.279 178.185 176.094 -0.313 0.000 1.062 295 V CA 2.371 64.358 62.300 -0.522 0.000 1.038 295 V CB -0.915 30.550 31.823 -0.597 0.000 0.646 295 V HN 0.411 nan 8.190 nan 0.000 0.447 296 N N 0.249 118.846 118.700 -0.171 0.000 2.120 296 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 296 N C 1.848 177.284 175.510 -0.123 0.000 1.024 296 N CA 1.741 54.729 53.050 -0.102 0.000 0.852 296 N CB -0.583 37.872 38.487 -0.053 0.000 1.003 296 N HN 0.512 nan 8.380 nan 0.000 0.424 297 A N 0.548 123.281 122.820 -0.145 0.000 1.930 297 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 297 A C 2.494 179.969 177.584 -0.181 0.000 1.175 297 A CA 1.136 53.096 52.037 -0.129 0.000 0.627 297 A CB -0.688 18.256 19.000 -0.094 0.000 0.815 297 A HN 0.107 nan 8.150 nan 0.000 0.443 298 V N 0.019 119.761 119.914 -0.286 0.000 2.343 298 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 298 V C 2.540 178.389 176.094 -0.409 0.000 1.051 298 V CA 1.908 64.001 62.300 -0.346 0.000 1.036 298 V CB -0.665 31.001 31.823 -0.262 0.000 0.654 298 V HN 0.562 nan 8.190 nan 0.000 0.451 299 L N -0.718 120.369 121.223 -0.227 0.000 2.072 299 L HA -0.083 4.257 4.340 -0.001 0.000 0.205 299 L C 2.752 179.550 176.870 -0.120 0.000 1.079 299 L CA 1.152 55.901 54.840 -0.152 0.000 0.752 299 L CB -0.572 41.446 42.059 -0.068 0.000 0.906 299 L HN 0.273 nan 8.230 nan 0.000 0.436 300 E N 0.331 120.463 120.200 -0.113 0.000 2.077 300 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 300 E C 2.135 178.675 176.600 -0.101 0.000 0.989 300 E CA 1.363 57.712 56.400 -0.085 0.000 0.800 300 E CB -0.471 29.189 29.700 -0.066 0.000 0.746 300 E HN 0.492 nan 8.360 nan 0.000 0.452 301 G N 0.101 108.820 108.800 -0.136 0.000 2.421 301 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 301 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 301 G C 1.617 176.431 174.900 -0.144 0.000 1.171 301 G CA 0.836 45.890 45.100 -0.076 0.000 0.775 301 G HN 0.304 nan 8.290 nan 0.000 0.543 302 Y N 2.215 122.127 120.300 -0.647 0.000 2.165 302 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 302 Y C 3.067 178.840 175.900 -0.212 0.000 1.155 302 Y CA 2.819 60.596 58.100 -0.537 0.000 1.164 302 Y CB -0.365 37.689 38.460 -0.677 0.000 0.978 302 Y HN 0.223 nan 8.280 nan 0.000 0.513 303 R N 0.339 120.719 120.500 -0.199 0.000 2.307 303 R HA 0.313 4.652 4.340 -0.001 0.000 0.199 303 R C 1.942 178.139 176.300 -0.172 0.000 1.000 303 R CA 1.193 57.176 56.100 -0.194 0.000 1.023 303 R CB -1.638 28.628 30.300 -0.057 0.000 0.908 303 R HN 0.903 nan 8.270 nan 0.000 0.473 304 G N -2.091 106.624 108.800 -0.141 0.000 2.157 304 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.248 304 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.248 304 G C 0.762 175.629 174.900 -0.055 0.000 0.979 304 G CA 0.474 45.522 45.100 -0.086 0.000 0.650 304 G HN 1.355 nan 8.290 nan 0.000 0.529 305 G N -0.544 108.223 108.800 -0.055 0.000 2.537 305 G HA2 0.608 4.568 3.960 -0.001 0.000 0.297 305 G HA3 0.608 4.568 3.960 -0.001 0.000 0.297 305 G C 0.362 175.239 174.900 -0.037 0.000 1.310 305 G CA -0.281 44.794 45.100 -0.041 0.000 1.027 305 G HN 0.445 nan 8.290 nan 0.000 0.505 309 P HA 0.045 nan 4.420 nan 0.000 0.265 309 P C -0.403 176.899 177.300 0.004 0.000 1.187 309 P CA -0.165 62.926 63.100 -0.016 0.000 0.766 309 P CB 0.374 32.068 31.700 -0.010 0.000 0.820 310 V N 4.115 124.041 119.914 0.019 0.000 2.304 310 V HA 0.088 4.208 4.120 -0.001 0.000 0.262 310 V C 0.523 176.642 176.094 0.041 0.000 1.061 310 V CA -0.307 62.018 62.300 0.042 0.000 0.872 310 V CB -0.038 31.831 31.823 0.078 0.000 1.077 310 V HN 0.469 nan 8.190 nan 0.000 0.480 311 E N 6.947 127.167 120.200 0.033 0.000 2.229 311 E HA 0.318 4.668 4.350 -0.001 0.000 0.283 311 E C -2.454 174.160 176.600 0.024 0.000 1.030 311 E CA -2.043 54.373 56.400 0.027 0.000 0.836 311 E CB 1.407 31.118 29.700 0.019 0.000 1.068 311 E HN 0.375 nan 8.360 nan 0.000 0.401 312 P HA 0.246 nan 4.420 nan 0.000 0.280 312 P C -0.620 176.661 177.300 -0.031 0.000 1.244 312 P CA -0.501 62.595 63.100 -0.006 0.000 0.784 312 P CB 0.700 32.382 31.700 -0.031 0.000 0.913 313 R N 2.056 122.548 120.500 -0.013 0.000 2.246 313 R HA 0.619 4.958 4.340 -0.001 0.000 0.332 313 R C 1.000 177.283 176.300 -0.028 0.000 0.974 313 R CA 0.495 56.586 56.100 -0.014 0.000 0.837 313 R CB 0.598 30.911 30.300 0.022 0.000 1.145 313 R HN 0.877 nan 8.270 nan 0.000 0.467 314 G N 2.018 110.767 108.800 -0.085 0.000 2.562 314 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.250 314 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.250 314 G C -0.882 173.878 174.900 -0.233 0.000 1.269 314 G CA -0.504 44.563 45.100 -0.055 0.000 0.919 314 G HN 0.387 nan 8.290 nan 0.000 0.574 315 F N 0.708 120.726 119.950 0.113 0.000 2.563 315 F HA 0.749 5.276 4.527 -0.001 0.000 0.316 315 F C 0.709 176.592 175.800 0.138 0.000 1.076 315 F CA 0.051 58.144 58.000 0.156 0.000 0.921 315 F CB 2.478 41.567 39.000 0.148 0.000 1.209 315 F HN 0.951 nan 8.300 nan 0.000 0.462 316 A N 1.977 125.009 122.820 0.353 0.000 2.365 316 A HA 0.874 5.193 4.320 -0.001 0.000 0.318 316 A C -1.580 176.180 177.584 0.292 0.000 1.091 316 A CA -0.719 51.463 52.037 0.241 0.000 0.763 316 A CB 1.432 20.531 19.000 0.165 0.000 1.248 316 A HN 0.538 nan 8.150 nan 0.000 0.442 317 V N 2.127 122.152 119.914 0.184 0.000 2.588 317 V HA 0.418 4.537 4.120 -0.001 0.000 0.304 317 V C -1.129 175.001 176.094 0.060 0.000 1.042 317 V CA -0.537 61.866 62.300 0.172 0.000 0.877 317 V CB 1.973 33.851 31.823 0.091 0.000 0.996 317 V HN 0.944 nan 8.190 nan 0.000 0.425 318 D N 3.613 124.061 120.400 0.080 0.000 2.414 318 D HA 0.416 5.056 4.640 -0.001 0.000 0.232 318 D C -0.842 175.413 176.300 -0.075 0.000 1.070 318 D CA -0.152 53.862 54.000 0.024 0.000 0.839 318 D CB 1.903 42.777 40.800 0.125 0.000 1.079 318 D HN 0.230 nan 8.370 nan 0.000 0.521 319 V N 4.756 124.533 119.914 -0.228 0.000 2.350 319 V HA 0.230 4.349 4.120 -0.001 0.000 0.276 319 V C 0.278 176.214 176.094 -0.263 0.000 1.028 319 V CA -0.816 61.284 62.300 -0.333 0.000 0.860 319 V CB 1.530 32.930 31.823 -0.705 0.000 0.990 319 V HN 0.377 nan 8.190 nan 0.000 0.453 320 V N 7.202 126.998 119.914 -0.197 0.000 2.455 320 V HA 0.292 4.412 4.120 -0.001 0.000 0.273 320 V C 0.154 176.141 176.094 -0.178 0.000 1.045 320 V CA -0.310 61.822 62.300 -0.280 0.000 0.976 320 V CB 1.027 32.699 31.823 -0.252 0.000 0.993 320 V HN 0.605 nan 8.190 nan 0.000 0.475 321 L N 5.225 126.335 121.223 -0.189 0.000 2.265 321 L HA 0.775 5.115 4.340 -0.001 0.000 0.288 321 L C 0.416 177.299 176.870 0.023 0.000 1.058 321 L CA -0.030 54.798 54.840 -0.020 0.000 0.809 321 L CB 0.975 43.063 42.059 0.048 0.000 1.179 321 L HN 0.735 nan 8.230 nan 0.000 0.429 322 A N 2.611 125.470 122.820 0.064 0.000 2.346 322 A HA 0.924 5.243 4.320 -0.001 0.000 0.313 322 A C -0.275 177.432 177.584 0.205 0.000 1.140 322 A CA -0.522 51.504 52.037 -0.017 0.000 0.826 322 A CB 1.422 20.289 19.000 -0.222 0.000 1.332 322 A HN 0.739 nan 8.150 nan 0.000 0.457 323 A N 0.179 123.091 122.820 0.155 0.000 2.322 323 A HA 0.570 4.889 4.320 -0.001 0.000 0.269 323 A C 0.658 178.367 177.584 0.208 0.000 1.094 323 A CA -0.454 51.736 52.037 0.254 0.000 0.807 323 A CB 0.077 19.165 19.000 0.148 0.000 1.047 323 A HN 0.926 nan 8.150 nan 0.000 0.487 324 R N 0.517 121.122 120.500 0.174 0.000 2.538 324 R HA 0.296 4.635 4.340 -0.001 0.000 0.282 324 R C 1.170 177.546 176.300 0.126 0.000 1.009 324 R CA 1.562 57.736 56.100 0.123 0.000 1.063 324 R CB -0.203 30.150 30.300 0.087 0.000 0.945 324 R HN 1.709 nan 8.270 nan 0.000 0.414 325 G N 2.856 111.726 108.800 0.116 0.000 2.232 325 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.226 325 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.226 325 G C -0.326 174.650 174.900 0.126 0.000 0.996 325 G CA 0.143 45.303 45.100 0.100 0.000 0.626 325 G HN 0.700 nan 8.290 nan 0.000 0.509 326 Y N 3.525 123.853 120.300 0.046 0.000 2.620 326 Y HA 0.449 4.998 4.550 -0.001 0.000 0.330 326 Y C -0.844 175.080 175.900 0.040 0.000 1.186 326 Y CA -0.679 57.448 58.100 0.045 0.000 1.467 326 Y CB 1.376 39.869 38.460 0.055 0.000 1.262 326 Y HN 0.073 nan 8.280 nan 0.000 0.550 327 P HA 0.063 nan 4.420 nan 0.000 0.238 327 P C 0.480 177.671 177.300 -0.182 0.000 1.183 327 P CA 0.692 63.385 63.100 -0.679 0.000 0.813 327 P CB 0.613 31.830 31.700 -0.804 0.000 0.944 328 D N 0.465 120.798 120.400 -0.111 0.000 2.310 328 D HA 0.116 4.755 4.640 -0.001 0.000 0.212 328 D C 0.682 176.981 176.300 -0.002 0.000 0.965 328 D CA 1.019 54.990 54.000 -0.048 0.000 0.879 328 D CB -0.107 40.670 40.800 -0.038 0.000 0.921 328 D HN 0.142 nan 8.370 nan 0.000 0.510 329 A N 0.361 123.197 122.820 0.026 0.000 2.881 329 A HA 0.274 4.593 4.320 -0.001 0.000 0.265 329 A C -2.781 174.848 177.584 0.076 0.000 1.297 329 A CA -0.969 51.095 52.037 0.046 0.000 0.989 329 A CB 0.219 19.238 19.000 0.031 0.000 1.421 329 A HN -0.152 nan 8.150 nan 0.000 0.688 330 P HA 0.294 nan 4.420 nan 0.000 0.271 330 P C -0.297 177.056 177.300 0.088 0.000 1.218 330 P CA 0.253 63.436 63.100 0.138 0.000 0.780 330 P CB 0.821 32.627 31.700 0.177 0.000 0.901 331 E N 2.620 122.871 120.200 0.085 0.000 2.249 331 E HA 0.344 4.694 4.350 -0.001 0.000 0.280 331 E C -0.596 176.030 176.600 0.043 0.000 1.016 331 E CA -0.892 55.545 56.400 0.061 0.000 0.830 331 E CB 1.170 30.909 29.700 0.064 0.000 1.081 331 E HN 0.299 nan 8.360 nan 0.000 0.395 332 K N 1.239 121.653 120.400 0.022 0.000 2.303 332 K HA 0.518 4.838 4.320 -0.001 0.000 0.233 332 K C 0.478 177.072 176.600 -0.010 0.000 1.046 332 K CA -0.745 55.538 56.287 -0.007 0.000 0.895 332 K CB 1.432 33.928 32.500 -0.007 0.000 1.220 332 K HN 0.843 nan 8.250 nan 0.000 0.470 333 G N 0.744 109.524 108.800 -0.034 0.000 2.162 333 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 333 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 333 G C -0.180 174.707 174.900 -0.022 0.000 0.976 333 G CA 0.199 45.283 45.100 -0.027 0.000 0.655 333 G HN 0.326 nan 8.290 nan 0.000 0.533 334 K N 0.760 121.144 120.400 -0.026 0.000 2.144 334 K HA 0.380 4.699 4.320 -0.001 0.000 0.270 334 K C 0.286 176.872 176.600 -0.023 0.000 1.005 334 K CA -0.549 55.741 56.287 0.005 0.000 0.932 334 K CB 1.532 34.078 32.500 0.076 0.000 1.021 334 K HN 0.491 nan 8.250 nan 0.000 0.462 335 E N 2.496 122.698 120.200 0.005 0.000 2.289 335 E HA 0.165 4.515 4.350 -0.001 0.000 0.278 335 E C -0.740 175.872 176.600 0.020 0.000 1.032 335 E CA -0.407 55.994 56.400 0.002 0.000 0.854 335 E CB 0.568 30.282 29.700 0.023 0.000 1.046 335 E HN 0.350 nan 8.360 nan 0.000 0.409 336 I N 3.818 124.396 120.570 0.013 0.000 2.312 336 I HA 0.152 4.322 4.170 -0.001 0.000 0.290 336 I C 0.046 176.221 176.117 0.096 0.000 1.008 336 I CA -0.351 60.989 61.300 0.068 0.000 1.226 336 I CB 1.824 39.826 38.000 0.003 0.000 1.371 336 I HN 0.382 nan 8.210 nan 0.000 0.468 337 T N 7.471 122.111 114.554 0.143 0.000 2.799 337 T HA 0.588 4.937 4.350 -0.001 0.000 0.286 337 T C -0.188 174.590 174.700 0.131 0.000 0.973 337 T CA -0.294 61.889 62.100 0.138 0.000 1.035 337 T CB 0.591 69.563 68.868 0.174 0.000 0.932 337 T HN 0.279 nan 8.240 nan 0.000 0.469 338 L N 5.357 126.640 121.223 0.101 0.000 2.342 338 L HA 0.548 4.888 4.340 -0.001 0.000 0.271 338 L C -1.683 175.223 176.870 0.059 0.000 1.008 338 L CA -2.187 52.706 54.840 0.088 0.000 0.818 338 L CB 1.968 44.099 42.059 0.121 0.000 1.296 338 L HN 0.461 nan 8.230 nan 0.000 0.427 339 P HA 0.176 nan 4.420 nan 0.000 0.274 339 P C 0.435 177.750 177.300 0.025 0.000 1.260 339 P CA -0.169 62.944 63.100 0.021 0.000 0.793 339 P CB 0.604 32.303 31.700 -0.002 0.000 1.048 340 E N 0.429 120.640 120.200 0.018 0.000 2.051 340 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 340 E C 1.073 177.685 176.600 0.019 0.000 0.991 340 E CA 1.730 58.142 56.400 0.019 0.000 0.799 340 E CB -0.450 29.259 29.700 0.014 0.000 0.748 340 E HN 0.828 nan 8.360 nan 0.000 0.449 341 E N -3.338 116.866 120.200 0.006 0.000 2.450 341 E HA 0.602 4.952 4.350 -0.001 0.000 0.272 341 E C 0.117 176.698 176.600 -0.032 0.000 0.967 341 E CA -0.886 55.512 56.400 -0.002 0.000 0.818 341 E CB 2.017 31.719 29.700 0.003 0.000 1.401 341 E HN 0.892 nan 8.360 nan 0.000 0.450 342 G N -0.034 108.734 108.800 -0.054 0.000 2.535 342 G HA2 0.148 4.108 3.960 -0.001 0.000 0.662 342 G HA3 0.148 4.108 3.960 -0.001 0.000 0.662 342 G C -1.752 173.039 174.900 -0.182 0.000 1.417 342 G CA -0.628 44.405 45.100 -0.111 0.000 0.866 342 G HN 0.444 nan 8.290 nan 0.000 0.647 343 L N 2.449 123.509 121.223 -0.271 0.000 2.342 343 L HA 0.722 5.062 4.340 -0.001 0.000 0.285 343 L C 0.237 176.722 176.870 -0.642 0.000 1.095 343 L CA -0.351 54.193 54.840 -0.493 0.000 0.843 343 L CB -0.090 41.632 42.059 -0.561 0.000 1.201 343 L HN 0.423 nan 8.230 nan 0.000 0.445 344 I N 4.790 124.951 120.570 -0.681 0.000 2.569 344 I HA 0.373 4.542 4.170 -0.001 0.000 0.296 344 I C -0.951 174.630 176.117 -0.894 0.000 1.028 344 I CA -0.605 60.253 61.300 -0.737 0.000 1.082 344 I CB 1.635 39.227 38.000 -0.680 0.000 1.264 344 I HN 0.300 nan 8.210 nan 0.000 0.429 345 F N 4.625 124.310 119.950 -0.441 0.000 2.458 345 F HA 0.526 5.053 4.527 -0.001 0.000 0.336 345 F C -0.296 175.415 175.800 -0.148 0.000 1.114 345 F CA -0.738 57.086 58.000 -0.293 0.000 0.987 345 F CB 1.105 39.886 39.000 -0.365 0.000 1.130 345 F HN 0.118 nan 8.300 nan 0.000 0.458 346 F N 1.301 121.541 119.950 0.484 0.000 2.422 346 F HA 0.682 5.209 4.527 -0.001 0.000 0.333 346 F C 0.687 176.572 175.800 0.142 0.000 1.095 346 F CA -0.199 57.926 58.000 0.208 0.000 1.038 346 F CB 1.520 40.541 39.000 0.036 0.000 1.156 346 F HN 0.600 nan 8.300 nan 0.000 0.483 347 A N 1.721 124.694 122.820 0.254 0.000 1.873 347 A HA 0.513 4.833 4.320 -0.001 0.000 0.188 347 A C 1.206 178.828 177.584 0.063 0.000 2.054 347 A CA 0.338 52.461 52.037 0.144 0.000 1.506 347 A CB -0.852 18.261 19.000 0.188 0.000 1.084 347 A HN 0.784 nan 8.150 nan 0.000 0.620 348 G N 1.355 110.164 108.800 0.015 0.000 3.102 348 G HA2 0.471 4.430 3.960 -0.001 0.000 0.264 348 G HA3 0.471 4.430 3.960 -0.001 0.000 0.264 348 G C -0.044 174.813 174.900 -0.071 0.000 0.788 348 G CA 0.700 45.777 45.100 -0.038 0.000 2.029 348 G HN 1.361 nan 8.290 nan 0.000 0.608 349 V N -1.553 118.338 119.914 -0.039 0.000 2.735 349 V HA 0.972 5.092 4.120 -0.001 0.000 0.310 349 V C -0.151 175.891 176.094 -0.087 0.000 1.061 349 V CA -0.938 61.322 62.300 -0.067 0.000 0.913 349 V CB 1.578 33.402 31.823 0.002 0.000 1.005 349 V HN 0.659 nan 8.190 nan 0.000 0.428 350 A N 3.052 125.814 122.820 -0.095 0.000 2.485 350 A HA 0.876 5.196 4.320 -0.001 0.000 0.292 350 A C -0.602 176.926 177.584 -0.094 0.000 1.147 350 A CA -0.915 51.068 52.037 -0.090 0.000 0.750 350 A CB 1.599 20.558 19.000 -0.068 0.000 1.331 350 A HN 0.932 nan 8.150 nan 0.000 0.419 351 E N 0.807 120.955 120.200 -0.088 0.000 2.175 351 E HA 0.526 4.875 4.350 -0.001 0.000 0.278 351 E C -0.983 175.583 176.600 -0.056 0.000 0.969 351 E CA -0.548 55.806 56.400 -0.078 0.000 0.796 351 E CB 1.686 31.336 29.700 -0.083 0.000 1.104 351 E HN 0.425 nan 8.360 nan 0.000 0.395 352 K N 2.605 122.978 120.400 -0.046 0.000 2.571 352 K HA 0.096 4.415 4.320 -0.001 0.000 0.252 352 K C -1.504 175.080 176.600 -0.026 0.000 0.956 352 K CA -0.502 55.765 56.287 -0.033 0.000 0.822 352 K CB 1.109 33.591 32.500 -0.030 0.000 1.286 352 K HN 0.418 nan 8.250 nan 0.000 0.439 353 D N 2.570 122.957 120.400 -0.021 0.000 2.723 353 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 353 D C 0.628 176.917 176.300 -0.017 0.000 1.138 353 D CA 2.058 56.049 54.000 -0.016 0.000 0.676 353 D CB -1.207 39.587 40.800 -0.010 0.000 1.069 353 D HN 1.065 nan 8.370 nan 0.000 0.430 354 G N -1.129 107.657 108.800 -0.023 0.000 2.155 354 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.257 354 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.257 354 G C 0.377 175.261 174.900 -0.026 0.000 0.983 354 G CA 0.965 46.050 45.100 -0.025 0.000 0.676 354 G HN 0.566 nan 8.290 nan 0.000 0.528 355 K N -1.311 119.072 120.400 -0.029 0.000 2.395 355 K HA 0.762 5.082 4.320 -0.001 0.000 0.245 355 K C -0.692 175.883 176.600 -0.043 0.000 1.017 355 K CA -1.191 55.080 56.287 -0.027 0.000 0.852 355 K CB 1.683 34.175 32.500 -0.014 0.000 1.311 355 K HN 0.052 nan 8.250 nan 0.000 0.452 356 L N 2.403 123.602 121.223 -0.040 0.000 2.292 356 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 356 L C -1.050 175.785 176.870 -0.058 0.000 1.065 356 L CA -0.281 54.525 54.840 -0.057 0.000 0.806 356 L CB 1.253 43.286 42.059 -0.042 0.000 1.175 356 L HN 0.440 nan 8.230 nan 0.000 0.431 357 V N 1.217 121.081 119.914 -0.083 0.000 2.962 357 V HA 0.758 4.877 4.120 -0.001 0.000 0.313 357 V C -0.016 175.985 176.094 -0.156 0.000 1.099 357 V CA -0.285 61.954 62.300 -0.100 0.000 0.971 357 V CB 1.594 33.377 31.823 -0.067 0.000 1.028 357 V HN 0.891 nan 8.190 nan 0.000 0.430 358 T N 0.586 115.007 114.554 -0.222 0.000 2.926 358 T HA 0.452 4.801 4.350 -0.001 0.000 0.307 358 T C 0.082 174.692 174.700 -0.149 0.000 1.059 358 T CA 0.408 62.339 62.100 -0.282 0.000 1.122 358 T CB 0.529 69.168 68.868 -0.382 0.000 0.972 358 T HN 1.284 nan 8.240 nan 0.000 0.545 359 N N 0.418 119.042 118.700 -0.126 0.000 2.658 359 N HA 0.432 5.172 4.740 -0.001 0.000 0.238 359 N C -0.522 174.959 175.510 -0.048 0.000 1.495 359 N CA 0.265 53.274 53.050 -0.068 0.000 0.883 359 N CB 0.398 38.849 38.487 -0.059 0.000 1.463 359 N HN 1.297 nan 8.380 nan 0.000 0.531 360 G N -1.532 107.240 108.800 -0.046 0.000 2.339 360 G HA2 0.334 4.293 3.960 -0.001 0.000 0.302 360 G HA3 0.334 4.293 3.960 -0.001 0.000 0.302 360 G C 0.594 175.470 174.900 -0.039 0.000 1.425 360 G CA -0.205 44.882 45.100 -0.021 0.000 0.899 360 G HN 0.270 nan 8.290 nan 0.000 0.619 361 G N -0.508 108.288 108.800 -0.007 0.000 2.433 361 G HA2 0.046 4.005 3.960 -0.001 0.000 0.216 361 G HA3 0.046 4.005 3.960 -0.001 0.000 0.216 361 G C 0.766 175.354 174.900 -0.521 0.000 1.186 361 G CA 0.642 45.698 45.100 -0.073 0.000 0.779 361 G HN 0.664 nan 8.290 nan 0.000 0.543 362 R N 0.082 120.284 120.500 -0.496 0.000 2.229 362 R HA 0.429 4.769 4.340 -0.001 0.000 0.328 362 R C 0.458 176.632 176.300 -0.210 0.000 1.009 362 R CA -0.528 55.313 56.100 -0.431 0.000 0.864 362 R CB 2.157 32.244 30.300 -0.355 0.000 1.085 362 R HN 0.100 nan 8.270 nan 0.000 0.453 363 V N 3.646 123.440 119.914 -0.200 0.000 2.484 363 V HA 0.131 4.251 4.120 -0.001 0.000 0.236 363 V C 0.686 176.718 176.094 -0.103 0.000 1.062 363 V CA 0.803 62.994 62.300 -0.182 0.000 1.081 363 V CB -0.027 31.574 31.823 -0.370 0.000 0.751 363 V HN 0.511 nan 8.190 nan 0.000 0.484 364 L N -0.434 120.701 121.223 -0.147 0.000 2.371 364 L HA 0.563 4.902 4.340 -0.001 0.000 0.262 364 L C -0.872 175.808 176.870 -0.317 0.000 1.006 364 L CA -0.552 54.188 54.840 -0.166 0.000 0.818 364 L CB 2.164 44.109 42.059 -0.191 0.000 1.354 364 L HN 0.247 nan 8.230 nan 0.000 0.415 365 H N 0.686 119.650 119.070 -0.177 0.000 2.595 365 H HA 0.322 4.878 4.556 -0.001 0.000 0.313 365 H C -0.805 174.362 175.328 -0.268 0.000 1.023 365 H CA -0.592 55.369 56.048 -0.144 0.000 1.218 365 H CB 1.657 31.419 29.762 0.000 0.000 1.403 365 H HN 0.583 nan 8.280 nan 0.000 0.477 369 T N -1.680 112.886 114.554 0.019 0.000 2.903 369 T HA 0.969 5.318 4.350 -0.001 0.000 0.299 369 T C 0.170 174.920 174.700 0.083 0.000 1.093 369 T CA -0.139 62.004 62.100 0.070 0.000 1.002 369 T CB 2.261 71.164 68.868 0.059 0.000 1.127 369 T HN 2.223 nan 8.240 nan 0.000 0.488 370 G N 0.247 109.129 108.800 0.136 0.000 2.441 370 G HA2 0.434 4.393 3.960 -0.001 0.000 0.294 370 G HA3 0.434 4.393 3.960 -0.001 0.000 0.294 370 G C -0.278 174.752 174.900 0.217 0.000 1.393 370 G CA -0.763 44.415 45.100 0.131 0.000 0.796 370 G HN 0.624 nan 8.290 nan 0.000 0.494 371 E N -0.848 119.462 120.200 0.182 0.000 2.285 371 E HA 0.059 4.409 4.350 -0.001 0.000 0.194 371 E C 1.197 178.011 176.600 0.356 0.000 0.997 371 E CA 1.305 57.848 56.400 0.238 0.000 0.845 371 E CB 0.193 29.976 29.700 0.138 0.000 0.782 371 E HN 0.574 nan 8.360 nan 0.000 0.491 372 T N -2.212 112.427 114.554 0.142 0.000 2.940 372 T HA 0.284 4.634 4.350 -0.001 0.000 0.288 372 T C 0.651 175.034 174.700 -0.529 0.000 1.045 372 T CA -0.939 61.031 62.100 -0.217 0.000 1.018 372 T CB 2.416 71.174 68.868 -0.183 0.000 1.151 372 T HN -0.164 nan 8.240 nan 0.000 0.529 373 K N 0.215 119.966 120.400 -1.082 0.000 2.097 373 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 373 K C 2.481 178.841 176.600 -0.401 0.000 1.049 373 K CA 1.811 57.608 56.287 -0.816 0.000 0.933 373 K CB -0.703 31.211 32.500 -0.977 0.000 0.717 373 K HN 0.787 nan 8.250 nan 0.000 0.442 374 E N 1.315 121.320 120.200 -0.325 0.000 2.152 374 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 374 E C 1.687 178.222 176.600 -0.110 0.000 0.983 374 E CA 1.370 57.655 56.400 -0.191 0.000 0.818 374 E CB -0.542 29.063 29.700 -0.159 0.000 0.758 374 E HN 0.674 nan 8.360 nan 0.000 0.467 375 E N -0.265 119.878 120.200 -0.094 0.000 2.028 375 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 375 E C 2.439 179.033 176.600 -0.009 0.000 0.988 375 E CA 1.018 57.398 56.400 -0.032 0.000 0.799 375 E CB -0.263 29.436 29.700 -0.001 0.000 0.755 375 E HN 0.456 nan 8.360 nan 0.000 0.447 376 A N 1.660 124.483 122.820 0.004 0.000 1.917 376 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 376 A C 2.235 179.826 177.584 0.012 0.000 1.182 376 A CA 1.882 53.940 52.037 0.036 0.000 0.633 376 A CB -0.708 18.357 19.000 0.107 0.000 0.819 376 A HN 0.261 nan 8.150 nan 0.000 0.448 377 R N -0.904 119.589 120.500 -0.011 0.000 2.070 377 R HA -0.187 4.152 4.340 -0.001 0.000 0.233 377 R C 2.703 179.081 176.300 0.130 0.000 1.137 377 R CA 2.019 58.151 56.100 0.053 0.000 0.945 377 R CB -0.381 29.922 30.300 0.006 0.000 0.845 377 R HN 0.510 nan 8.270 nan 0.000 0.430 378 R N 1.657 122.194 120.500 0.062 0.000 2.083 378 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 378 R C 2.198 178.529 176.300 0.052 0.000 1.137 378 R CA 1.941 58.081 56.100 0.066 0.000 0.951 378 R CB -1.074 29.234 30.300 0.014 0.000 0.851 378 R HN 0.381 nan 8.270 nan 0.000 0.434 379 K N -0.109 120.299 120.400 0.013 0.000 2.032 379 K HA -0.064 4.256 4.320 -0.001 0.000 0.209 379 K C 2.644 179.211 176.600 -0.054 0.000 1.048 379 K CA 1.349 57.626 56.287 -0.016 0.000 0.927 379 K CB -0.412 32.076 32.500 -0.019 0.000 0.712 379 K HN 0.458 nan 8.250 nan 0.000 0.441 380 A N 0.895 123.665 122.820 -0.083 0.000 1.873 380 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 380 A C 2.030 179.451 177.584 -0.271 0.000 1.193 380 A CA 1.596 53.510 52.037 -0.205 0.000 0.629 380 A CB -0.903 17.937 19.000 -0.268 0.000 0.826 380 A HN 0.298 nan 8.150 nan 0.000 0.447 381 Y N -0.067 120.169 120.300 -0.107 0.000 2.263 381 Y HA -0.105 4.444 4.550 -0.001 0.000 0.292 381 Y C 2.463 178.295 175.900 -0.113 0.000 1.130 381 Y CA 1.548 59.576 58.100 -0.121 0.000 1.179 381 Y CB -0.375 38.047 38.460 -0.063 0.000 0.998 381 Y HN 0.448 nan 8.280 nan 0.000 0.532 382 E N -0.410 119.824 120.200 0.057 0.000 2.097 382 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 382 E C 1.983 178.557 176.600 -0.042 0.000 1.000 382 E CA 1.425 57.830 56.400 0.007 0.000 0.804 382 E CB -0.350 29.350 29.700 -0.001 0.000 0.740 382 E HN 0.265 nan 8.360 nan 0.000 0.454 383 L N 0.629 121.799 121.223 -0.088 0.000 2.072 383 L HA -0.034 4.305 4.340 -0.001 0.000 0.205 383 L C 2.156 178.931 176.870 -0.158 0.000 1.079 383 L CA 1.929 56.696 54.840 -0.122 0.000 0.752 383 L CB -0.729 41.235 42.059 -0.158 0.000 0.906 383 L HN 0.037 nan 8.230 nan 0.000 0.436 384 A N -0.706 121.972 122.820 -0.236 0.000 1.972 384 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 384 A C 2.096 179.536 177.584 -0.239 0.000 1.169 384 A CA 1.768 53.600 52.037 -0.342 0.000 0.635 384 A CB -0.600 18.019 19.000 -0.635 0.000 0.810 384 A HN 0.620 nan 8.150 nan 0.000 0.446 385 E N -0.170 119.957 120.200 -0.121 0.000 2.204 385 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 385 E C 1.745 178.332 176.600 -0.022 0.000 0.989 385 E CA 1.116 57.500 56.400 -0.027 0.000 0.824 385 E CB -0.087 29.624 29.700 0.018 0.000 0.756 385 E HN 0.563 nan 8.360 nan 0.000 0.477 386 K N 0.409 120.787 120.400 -0.037 0.000 2.418 386 K HA 0.057 4.377 4.320 -0.001 0.000 0.195 386 K C -0.035 176.571 176.600 0.009 0.000 1.035 386 K CA 0.222 56.500 56.287 -0.016 0.000 1.003 386 K CB 0.631 33.117 32.500 -0.023 0.000 0.793 386 K HN -0.058 nan 8.250 nan 0.000 0.494 387 V N 1.599 121.511 119.914 -0.004 0.000 2.394 387 V HA 0.149 4.269 4.120 -0.001 0.000 0.282 387 V C -0.827 175.326 176.094 0.098 0.000 1.031 387 V CA -0.805 61.520 62.300 0.041 0.000 0.881 387 V CB 1.033 32.849 31.823 -0.012 0.000 0.982 387 V HN 0.211 nan 8.190 nan 0.000 0.451 388 H N 5.135 124.234 119.070 0.049 0.000 2.679 388 H HA 0.784 5.339 4.556 -0.001 0.000 0.360 388 H C -1.210 174.221 175.328 0.171 0.000 1.105 388 H CA -0.984 55.070 56.048 0.011 0.000 1.196 388 H CB 1.715 31.480 29.762 0.007 0.000 1.636 388 H HN 0.521 nan 8.280 nan 0.000 0.531 389 F N 0.715 120.313 119.950 -0.585 0.000 2.713 389 F HA 0.394 4.921 4.527 -0.001 0.000 0.311 389 F C -0.771 174.721 175.800 -0.513 0.000 1.141 389 F CA -1.288 56.314 58.000 -0.664 0.000 0.939 389 F CB 1.044 39.890 39.000 -0.257 0.000 1.325 389 F HN 0.568 nan 8.300 nan 0.000 0.453 390 E N 0.610 120.709 120.200 -0.168 0.000 2.373 390 E HA 0.437 4.787 4.350 -0.001 0.000 0.267 390 E C 0.985 177.589 176.600 0.007 0.000 1.032 390 E CA 0.779 57.149 56.400 -0.050 0.000 0.889 390 E CB 0.794 30.517 29.700 0.039 0.000 0.984 390 E HN 1.368 nan 8.360 nan 0.000 0.425 391 G N 4.004 112.791 108.800 -0.021 0.000 2.198 391 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.260 391 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.260 391 G C 0.132 174.979 174.900 -0.088 0.000 1.025 391 G CA 0.735 45.830 45.100 -0.009 0.000 0.769 391 G HN 0.583 nan 8.290 nan 0.000 0.507 392 K N 0.840 121.043 120.400 -0.329 0.000 2.419 392 K HA 0.336 4.656 4.320 -0.001 0.000 0.282 392 K C -0.392 176.118 176.600 -0.151 0.000 1.056 392 K CA 0.539 56.461 56.287 -0.608 0.000 1.035 392 K CB 0.138 32.140 32.500 -0.831 0.000 0.921 392 K HN 0.058 nan 8.250 nan 0.000 0.472 393 T N 5.838 120.382 114.554 -0.017 0.000 2.786 393 T HA 0.374 4.724 4.350 -0.001 0.000 0.283 393 T C -1.353 173.457 174.700 0.183 0.000 0.992 393 T CA -0.534 61.607 62.100 0.069 0.000 0.954 393 T CB 0.272 69.198 68.868 0.097 0.000 0.934 393 T HN 0.625 nan 8.240 nan 0.000 0.440 394 Y N 0.396 120.695 120.300 -0.002 0.000 2.638 394 Y HA 0.711 5.261 4.550 -0.001 0.000 0.335 394 Y C -1.083 174.847 175.900 0.050 0.000 1.155 394 Y CA -1.695 56.414 58.100 0.015 0.000 1.046 394 Y CB 1.273 39.729 38.460 -0.005 0.000 1.303 394 Y HN 0.313 nan 8.280 nan 0.000 0.460 395 R N 1.486 122.140 120.500 0.256 0.000 2.265 395 R HA 0.435 4.775 4.340 -0.001 0.000 0.319 395 R C -0.076 176.425 176.300 0.336 0.000 1.006 395 R CA -0.829 55.368 56.100 0.161 0.000 0.880 395 R CB 1.399 31.772 30.300 0.120 0.000 1.077 395 R HN 0.818 nan 8.270 nan 0.000 0.454 396 R N 0.876 121.450 120.500 0.123 0.000 2.310 396 R HA -0.026 4.313 4.340 -0.001 0.000 0.202 396 R C 0.724 176.955 176.300 -0.116 0.000 0.933 396 R CA 0.275 56.362 56.100 -0.021 0.000 1.054 396 R CB 0.044 30.247 30.300 -0.160 0.000 0.985 396 R HN 0.608 nan 8.270 nan 0.000 0.489 397 D N 0.768 121.177 120.400 0.014 0.000 2.218 397 D HA -0.056 4.584 4.640 -0.001 0.000 0.204 397 D C 0.069 176.367 176.300 -0.004 0.000 0.976 397 D CA 0.658 54.669 54.000 0.020 0.000 0.853 397 D CB 0.186 41.032 40.800 0.076 0.000 0.939 397 D HN 0.112 nan 8.370 nan 0.000 0.481 398 I N 0.909 121.479 120.570 -0.001 0.000 2.618 398 I HA 0.166 4.336 4.170 -0.001 0.000 0.284 398 I C 0.926 177.049 176.117 0.009 0.000 1.146 398 I CA -0.241 60.922 61.300 -0.230 0.000 1.425 398 I CB 0.346 38.229 38.000 -0.195 0.000 1.383 398 I HN 0.155 nan 8.210 nan 0.000 0.562 399 A N 0.000 122.865 122.820 0.075 0.000 2.254 399 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 399 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 399 A CB 0.000 18.774 19.000 -0.376 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486