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 1mt3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQEcIENYAK VNGIYIYYKL cKAPEEKAKL XTXHGGPGXS HDYLLSLRDX DATA SEQUENCE TKEGITVLFY DQFGCGRSEE PDQSKFTIDY GVEEAEALRS KLFGNEKVFL DATA SEQUENCE XGSSYGGALA LAYAVKYQDH LKGLIVSGGL SSVPLTVKEX NRLIDELPAK DATA SEQUENCE YRDAIKKYGS SGSYENPEYQ EAVNYFYHQH LLRSEDWPPE VLKSLEYAER DATA SEQUENCE RNVYRIXNGP NEFTITGTIK DWDITDKISA IKIPTLITVG EYDEVTPNVA DATA SEQUENCE RVIHEKIAGS ELHVFRDCSH LTXWEDREGY NKLLSDFILK HL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.316 176.300 0.026 0.000 2.045 2 D CA 0.000 54.017 54.000 0.028 0.000 0.868 2 D CB 0.000 40.821 40.800 0.035 0.000 0.688 3 Q N 0.411 120.230 119.800 0.031 0.000 2.084 3 Q HA 0.206 6.616 4.340 3.450 0.000 0.230 3 Q C -0.904 175.113 176.000 0.029 0.000 0.806 3 Q CA -0.162 55.657 55.803 0.027 0.000 1.083 3 Q CB 1.762 30.515 28.738 0.025 0.000 1.208 3 Q HN 0.400 nan 8.270 nan 0.000 0.462 4 E N 0.849 121.069 120.200 0.033 0.000 7.068 4 E HA -0.145 6.275 4.350 3.450 0.000 0.216 4 E C -0.904 175.719 176.600 0.038 0.000 1.080 4 E CA -0.107 56.312 56.400 0.032 0.000 1.549 4 E CB -0.479 29.234 29.700 0.022 0.000 0.929 4 E HN 0.464 nan 8.360 nan 0.000 0.281 5 c N 3.836 122.467 118.600 0.052 0.000 2.702 5 c HA 0.265 6.905 4.570 3.450 0.000 0.411 5 c C 1.290 175.398 174.090 0.029 0.000 1.286 5 c CA -0.092 56.276 56.329 0.065 0.000 1.979 5 c CB -0.504 42.064 42.510 0.097 0.000 2.728 5 c HN 0.540 nan 8.230 nan 0.000 0.652 6 I N 1.479 122.054 120.570 0.008 0.000 2.359 6 I HA 0.557 6.797 4.170 3.450 0.000 0.294 6 I C -0.405 175.631 176.117 -0.135 0.000 0.987 6 I CA -0.090 61.185 61.300 -0.043 0.000 1.225 6 I CB 0.939 38.917 38.000 -0.037 0.000 1.366 6 I HN 0.679 nan 8.210 nan 0.000 0.466 7 E N 6.399 126.511 120.200 -0.148 0.000 2.207 7 E HA 0.488 6.908 4.350 3.450 0.000 0.270 7 E C -1.072 175.338 176.600 -0.316 0.000 0.927 7 E CA -0.796 55.451 56.400 -0.255 0.000 0.799 7 E CB 1.860 31.568 29.700 0.013 0.000 1.172 7 E HN 0.706 nan 8.360 nan 0.000 0.404 8 N N 1.457 119.831 118.700 -0.544 0.000 2.823 8 N HA 0.157 6.967 4.740 3.450 0.000 0.251 8 N C -1.622 173.778 175.510 -0.183 0.000 1.392 8 N CA -0.484 52.329 53.050 -0.394 0.000 0.864 8 N CB 1.325 39.493 38.487 -0.532 0.000 1.481 8 N HN 0.473 nan 8.380 nan 0.000 0.508 9 Y N 0.889 121.196 120.300 0.012 0.000 2.330 9 Y HA 0.528 7.148 4.550 3.450 0.000 0.336 9 Y C 0.735 176.751 175.900 0.195 0.000 1.036 9 Y CA -0.695 57.520 58.100 0.191 0.000 1.125 9 Y CB 1.721 40.358 38.460 0.294 0.000 1.194 9 Y HN 0.734 nan 8.280 nan 0.000 0.469 10 A N 3.923 126.966 122.820 0.370 0.000 3.699 10 A HA 0.635 7.025 4.320 3.450 0.000 0.167 10 A C -0.666 176.752 177.584 -0.275 0.000 1.780 10 A CA -0.196 51.907 52.037 0.109 0.000 1.483 10 A CB 0.393 19.419 19.000 0.043 0.000 1.720 10 A HN 0.633 nan 8.150 nan 0.000 0.671 11 K N -1.069 119.140 120.400 -0.317 0.000 1.998 11 K HA 0.167 6.557 4.320 3.450 0.000 0.363 11 K C -0.709 175.740 176.600 -0.251 0.000 1.836 11 K CA 0.563 56.564 56.287 -0.477 0.000 1.028 11 K CB -0.919 31.219 32.500 -0.604 0.000 1.377 11 K HN 1.201 nan 8.250 nan 0.000 0.425 12 V N 0.312 120.122 119.914 -0.173 0.000 3.882 12 V HA 0.515 6.705 4.120 3.450 0.000 0.271 12 V C 0.396 176.433 176.094 -0.096 0.000 1.026 12 V CA 0.053 62.267 62.300 -0.143 0.000 0.841 12 V CB 0.149 31.896 31.823 -0.128 0.000 1.206 12 V HN 0.767 nan 8.190 nan 0.000 0.404 13 N N 0.330 118.987 118.700 -0.071 0.000 2.394 13 N HA 0.346 7.156 4.740 3.450 0.000 0.277 13 N C 0.980 176.514 175.510 0.040 0.000 1.346 13 N CA 0.560 53.599 53.050 -0.018 0.000 0.910 13 N CB 0.232 38.716 38.487 -0.004 0.000 1.201 13 N HN 1.622 nan 8.380 nan 0.000 0.488 14 G N 1.885 110.695 108.800 0.017 0.000 2.412 14 G HA2 -0.355 5.675 3.960 3.450 0.000 0.252 14 G HA3 -0.355 5.675 3.960 3.450 0.000 0.252 14 G C 0.212 175.154 174.900 0.071 0.000 1.038 14 G CA 0.938 46.066 45.100 0.047 0.000 0.628 14 G HN 0.908 nan 8.290 nan 0.000 0.531 15 I N -3.838 116.777 120.570 0.074 0.000 3.108 15 I HA 0.793 7.033 4.170 3.450 0.000 0.312 15 I C -0.421 175.719 176.117 0.039 0.000 1.095 15 I CA -2.040 59.340 61.300 0.134 0.000 1.000 15 I CB 1.447 39.562 38.000 0.192 0.000 1.229 15 I HN -0.112 nan 8.210 nan 0.000 0.454 16 Y N 3.800 124.060 120.300 -0.066 0.000 2.452 16 Y HA 0.485 7.105 4.550 3.450 0.000 0.348 16 Y C -0.117 175.740 175.900 -0.071 0.000 0.985 16 Y CA -0.464 57.505 58.100 -0.219 0.000 1.214 16 Y CB 0.703 38.806 38.460 -0.594 0.000 1.136 16 Y HN 0.228 nan 8.280 nan 0.000 0.523 17 I N 4.635 125.280 120.570 0.126 0.000 2.404 17 I HA 0.116 6.356 4.170 3.450 0.000 0.293 17 I C -0.440 175.991 176.117 0.523 0.000 0.992 17 I CA -1.534 59.957 61.300 0.318 0.000 1.149 17 I CB 1.063 39.211 38.000 0.247 0.000 1.315 17 I HN 0.477 nan 8.210 nan 0.000 0.446 18 Y N 8.585 129.167 120.300 0.469 0.000 2.304 18 Y HA 0.449 7.069 4.550 3.449 0.000 0.328 18 Y C -0.976 175.141 175.900 0.363 0.000 1.123 18 Y CA -0.385 57.950 58.100 0.392 0.000 1.218 18 Y CB 0.730 39.312 38.460 0.203 0.000 1.207 18 Y HN 0.457 nan 8.280 nan 0.000 0.495 19 Y N 3.440 123.375 120.300 -0.607 0.000 2.441 19 Y HA 0.512 7.131 4.550 3.449 0.000 0.334 19 Y C -1.724 173.795 175.900 -0.636 0.000 1.061 19 Y CA -1.751 56.062 58.100 -0.479 0.000 1.032 19 Y CB 1.093 39.437 38.460 -0.195 0.000 1.266 19 Y HN 0.600 nan 8.280 nan 0.000 0.441 20 K N 4.471 124.625 120.400 -0.410 0.000 2.339 20 K HA 0.606 6.996 4.320 3.450 0.000 0.264 20 K C -2.038 174.631 176.600 0.115 0.000 0.986 20 K CA -0.899 55.250 56.287 -0.230 0.000 0.866 20 K CB 1.088 33.491 32.500 -0.161 0.000 1.103 20 K HN 0.806 nan 8.250 nan 0.000 0.441 21 L N 6.687 127.958 121.223 0.079 0.000 2.301 21 L HA 0.389 6.800 4.340 3.450 0.000 0.278 21 L C -1.411 175.535 176.870 0.127 0.000 1.022 21 L CA -0.423 54.507 54.840 0.151 0.000 0.854 21 L CB 0.528 42.706 42.059 0.198 0.000 1.226 21 L HN 0.707 nan 8.230 nan 0.000 0.429 22 c N 4.861 123.556 118.600 0.157 0.000 2.281 22 c HA 0.463 7.104 4.570 3.450 0.000 0.336 22 c C 0.740 174.873 174.090 0.071 0.000 1.217 22 c CA -0.946 55.461 56.329 0.130 0.000 1.730 22 c CB -0.630 42.001 42.510 0.203 0.000 2.338 22 c HN 0.728 nan 8.230 nan 0.000 0.521 23 K N 1.841 122.273 120.400 0.053 0.000 2.240 23 K HA 0.661 7.051 4.320 3.450 0.000 0.237 23 K C 1.031 177.637 176.600 0.010 0.000 1.027 23 K CA -0.295 56.007 56.287 0.026 0.000 0.937 23 K CB 0.793 33.312 32.500 0.032 0.000 1.171 23 K HN 0.755 nan 8.250 nan 0.000 0.479 24 A N 1.333 124.148 122.820 -0.008 0.000 4.056 24 A HA -0.197 6.193 4.320 3.450 0.000 1.023 24 A C -2.030 175.549 177.584 -0.009 0.000 1.871 24 A CA 0.497 52.524 52.037 -0.017 0.000 3.439 24 A CB -2.034 16.956 19.000 -0.016 0.000 1.720 24 A HN 0.511 nan 8.150 nan 0.000 1.044 25 P HA 0.316 nan 4.420 nan 0.000 0.272 25 P C -0.671 176.614 177.300 -0.025 0.000 1.230 25 P CA 0.284 63.376 63.100 -0.014 0.000 0.788 25 P CB 0.293 31.987 31.700 -0.010 0.000 0.949 26 E N -0.576 119.608 120.200 -0.026 0.000 2.313 26 E HA -0.194 6.226 4.350 3.450 0.000 0.190 26 E C -0.453 176.117 176.600 -0.049 0.000 1.406 26 E CA 0.533 56.911 56.400 -0.035 0.000 0.668 26 E CB -1.324 28.355 29.700 -0.035 0.000 1.135 26 E HN 0.549 nan 8.360 nan 0.000 0.375 27 E N 1.532 121.702 120.200 -0.049 0.000 2.383 27 E HA -0.043 6.377 4.350 3.450 0.000 0.257 27 E C 0.957 177.507 176.600 -0.083 0.000 1.079 27 E CA 0.257 56.616 56.400 -0.068 0.000 0.934 27 E CB 0.642 30.305 29.700 -0.060 0.000 0.978 27 E HN 0.117 nan 8.360 nan 0.000 0.462 28 K N 1.581 121.915 120.400 -0.109 0.000 2.313 28 K HA 0.282 6.672 4.320 3.450 0.000 0.197 28 K C 0.124 176.627 176.600 -0.163 0.000 1.061 28 K CA 0.335 56.546 56.287 -0.126 0.000 0.980 28 K CB 0.783 33.201 32.500 -0.138 0.000 0.888 28 K HN 0.464 nan 8.250 nan 0.000 0.502 29 A N 0.362 123.062 122.820 -0.200 0.000 2.567 29 A HA 0.657 7.047 4.320 3.450 0.000 0.291 29 A C -1.714 175.722 177.584 -0.247 0.000 1.048 29 A CA -0.903 50.988 52.037 -0.243 0.000 0.661 29 A CB 0.922 19.685 19.000 -0.396 0.000 1.288 29 A HN -0.031 nan 8.150 nan 0.000 0.424 30 K N -0.076 120.175 120.400 -0.248 0.000 2.203 30 K HA 0.835 7.225 4.320 3.450 0.000 0.251 30 K C -0.656 175.836 176.600 -0.181 0.000 0.944 30 K CA -0.433 55.696 56.287 -0.264 0.000 0.829 30 K CB 1.913 34.139 32.500 -0.457 0.000 1.125 30 K HN 0.703 nan 8.250 nan 0.000 0.430 36 G N -1.176 107.957 108.800 0.555 0.000 2.630 36 G HA2 0.575 6.605 3.960 3.450 0.000 0.223 36 G HA3 0.575 6.605 3.960 3.450 0.000 0.223 36 G C 0.545 175.693 174.900 0.414 0.000 1.434 36 G CA 0.024 45.401 45.100 0.462 0.000 1.057 36 G HN 1.443 nan 8.290 nan 0.000 0.570 37 G N -0.818 108.157 108.800 0.292 0.000 1.920 37 G HA2 -0.048 5.982 3.960 3.450 0.000 0.210 37 G HA3 -0.048 5.982 3.960 3.450 0.000 0.210 37 G C -2.698 172.195 174.900 -0.013 0.000 1.302 37 G CA 0.011 45.241 45.100 0.216 0.000 1.333 37 G HN 0.803 nan 8.290 nan 0.000 0.452 38 P HA 0.495 nan 4.420 nan 0.000 0.268 38 P C 0.571 177.744 177.300 -0.211 0.000 1.205 38 P CA 1.785 64.391 63.100 -0.824 0.000 0.771 38 P CB 0.917 31.723 31.700 -1.489 0.000 0.858 42 H N 0.718 119.508 119.070 -0.467 0.000 2.491 42 H HA -0.024 6.602 4.556 3.450 0.000 0.290 42 H C 0.807 176.046 175.328 -0.148 0.000 1.050 42 H CA 1.651 57.619 56.048 -0.134 0.000 1.309 42 H CB -0.698 29.120 29.762 0.093 0.000 1.392 42 H HN 0.672 nan 8.280 nan 0.000 0.554 43 D N 1.661 121.461 120.400 -1.002 0.000 2.149 43 D HA -0.237 6.473 4.640 3.450 0.000 0.194 43 D C 1.961 178.147 176.300 -0.190 0.000 1.001 43 D CA 1.895 55.488 54.000 -0.678 0.000 0.849 43 D CB -0.653 39.922 40.800 -0.375 0.000 0.939 43 D HN 0.725 nan 8.370 nan 0.000 0.449 44 Y N 0.181 120.431 120.300 -0.083 0.000 2.616 44 Y HA 0.128 6.743 4.550 3.442 0.000 0.296 44 Y C 1.782 177.921 175.900 0.399 0.000 1.154 44 Y CA 0.292 58.468 58.100 0.126 0.000 1.325 44 Y CB -0.477 37.998 38.460 0.025 0.000 1.007 44 Y HN -0.095 nan 8.280 nan 0.000 0.542 45 L N 0.290 121.400 121.223 -0.188 0.000 2.607 45 L HA 0.135 6.546 4.340 3.450 0.000 0.228 45 L C 1.685 178.623 176.870 0.114 0.000 1.123 45 L CA -0.048 54.749 54.840 -0.072 0.000 0.890 45 L CB -0.042 41.983 42.059 -0.056 0.000 1.103 45 L HN 0.333 nan 8.230 nan 0.000 0.468 46 L N 0.047 121.266 121.223 -0.007 0.000 2.261 46 L HA -0.209 6.201 4.340 3.450 0.000 0.216 46 L C 2.728 179.595 176.870 -0.005 0.000 1.114 46 L CA 1.461 56.214 54.840 -0.145 0.000 0.777 46 L CB -0.418 41.569 42.059 -0.121 0.000 0.910 46 L HN 0.446 nan 8.230 nan 0.000 0.440 47 S N -0.271 115.294 115.700 -0.225 0.000 2.442 47 S HA -0.153 6.387 4.470 3.450 0.000 0.236 47 S C 1.642 176.130 174.600 -0.187 0.000 1.007 47 S CA 0.706 58.614 58.200 -0.485 0.000 0.965 47 S CB -0.436 61.904 63.200 -1.434 0.000 0.773 47 S HN 0.276 nan 8.310 nan 0.000 0.504 48 L N 1.504 122.715 121.223 -0.020 0.000 2.622 48 L HA 0.269 6.679 4.340 3.450 0.000 0.233 48 L C 2.469 179.434 176.870 0.158 0.000 1.156 48 L CA 0.700 55.597 54.840 0.094 0.000 0.866 48 L CB -0.904 41.241 42.059 0.145 0.000 0.980 48 L HN 0.340 nan 8.230 nan 0.000 0.448 49 R N -0.138 120.489 120.500 0.211 0.000 2.120 49 R HA -0.095 6.315 4.340 3.450 0.000 0.234 49 R C 0.354 176.712 176.300 0.096 0.000 1.123 49 R CA 0.584 56.814 56.100 0.216 0.000 0.975 49 R CB -0.030 30.379 30.300 0.182 0.000 0.866 49 R HN 0.325 nan 8.270 nan 0.000 0.446 53 K N 1.280 121.675 120.400 -0.009 0.000 2.525 53 K HA 0.216 6.606 4.320 3.450 0.000 0.192 53 K C 0.865 177.450 176.600 -0.024 0.000 1.029 53 K CA 0.590 56.870 56.287 -0.012 0.000 1.029 53 K CB 0.125 32.623 32.500 -0.003 0.000 0.814 53 K HN 0.236 nan 8.250 nan 0.000 0.503 54 E N 0.487 120.665 120.200 -0.036 0.000 2.538 54 E HA 0.088 6.508 4.350 3.450 0.000 0.207 54 E C 0.692 177.251 176.600 -0.068 0.000 1.002 54 E CA 0.365 56.735 56.400 -0.051 0.000 0.952 54 E CB 1.095 30.760 29.700 -0.057 0.000 1.031 54 E HN 0.551 nan 8.360 nan 0.000 0.476 55 G N 1.779 110.541 108.800 -0.063 0.000 2.132 55 G HA2 -0.271 5.759 3.960 3.450 0.000 0.234 55 G HA3 -0.271 5.759 3.960 3.450 0.000 0.234 55 G C 0.160 174.997 174.900 -0.106 0.000 0.989 55 G CA 0.133 45.187 45.100 -0.077 0.000 0.676 55 G HN 0.230 nan 8.290 nan 0.000 0.522 56 I N 1.241 121.748 120.570 -0.106 0.000 2.362 56 I HA 0.419 6.659 4.170 3.450 0.000 0.289 56 I C 0.443 176.496 176.117 -0.107 0.000 0.994 56 I CA -0.641 60.576 61.300 -0.138 0.000 1.158 56 I CB 2.044 39.951 38.000 -0.155 0.000 1.315 56 I HN -0.024 nan 8.210 nan 0.000 0.451 57 T N 6.242 120.722 114.554 -0.122 0.000 2.780 57 T HA 0.375 6.795 4.350 3.450 0.000 0.294 57 T C -0.156 174.469 174.700 -0.124 0.000 0.949 57 T CA -0.429 61.615 62.100 -0.094 0.000 1.074 57 T CB 0.643 69.456 68.868 -0.092 0.000 0.910 57 T HN 0.395 nan 8.240 nan 0.000 0.501 58 V N 4.279 124.119 119.914 -0.123 0.000 2.328 58 V HA 0.621 6.811 4.120 3.450 0.000 0.278 58 V C -0.244 175.638 176.094 -0.353 0.000 1.021 58 V CA -1.174 60.959 62.300 -0.278 0.000 0.838 58 V CB 0.820 32.431 31.823 -0.354 0.000 0.999 58 V HN 0.664 nan 8.190 nan 0.000 0.447 59 L N 6.260 127.313 121.223 -0.283 0.000 2.260 59 L HA 0.684 7.094 4.340 3.450 0.000 0.289 59 L C -0.762 175.984 176.870 -0.207 0.000 1.057 59 L CA 0.280 55.051 54.840 -0.115 0.000 0.811 59 L CB 0.266 42.369 42.059 0.073 0.000 1.184 59 L HN 0.576 nan 8.230 nan 0.000 0.429 60 F N 5.490 125.526 119.950 0.143 0.000 2.440 60 F HA 0.712 7.306 4.527 3.445 0.000 0.328 60 F C -0.407 175.517 175.800 0.208 0.000 1.070 60 F CA -0.158 57.937 58.000 0.159 0.000 1.011 60 F CB 1.514 40.559 39.000 0.075 0.000 1.226 60 F HN 0.549 nan 8.300 nan 0.000 0.491 61 Y N -1.371 119.065 120.300 0.227 0.000 2.661 61 Y HA 0.380 7.000 4.550 3.450 0.000 0.339 61 Y C -2.301 173.791 175.900 0.319 0.000 1.186 61 Y CA -1.913 56.283 58.100 0.160 0.000 1.137 61 Y CB 0.500 39.038 38.460 0.130 0.000 1.354 61 Y HN 0.461 nan 8.280 nan 0.000 0.469 62 D N 3.711 124.265 120.400 0.257 0.000 2.274 62 D HA 0.250 6.960 4.640 3.450 0.000 0.239 62 D C -0.451 175.951 176.300 0.171 0.000 1.104 62 D CA -0.199 53.883 54.000 0.137 0.000 0.840 62 D CB 1.849 42.709 40.800 0.099 0.000 1.100 62 D HN 0.685 nan 8.370 nan 0.000 0.477 63 Q N 0.662 120.543 119.800 0.136 0.000 2.584 63 Q HA 0.184 6.594 4.340 3.450 0.000 0.218 63 Q C 0.234 176.284 176.000 0.083 0.000 1.079 63 Q CA -0.540 55.270 55.803 0.011 0.000 1.008 63 Q CB 0.340 28.904 28.738 -0.291 0.000 1.267 63 Q HN 0.485 nan 8.270 nan 0.000 0.586 64 F N -0.693 119.362 119.950 0.176 0.000 2.635 64 F HA 0.179 6.778 4.527 3.452 0.000 0.379 64 F C 1.320 177.124 175.800 0.007 0.000 1.094 64 F CA 0.198 58.288 58.000 0.150 0.000 1.300 64 F CB -0.353 38.804 39.000 0.262 0.000 1.035 64 F HN 0.707 nan 8.300 nan 0.000 0.581 65 G N 1.632 110.549 108.800 0.194 0.000 2.196 65 G HA2 -0.322 5.708 3.960 3.450 0.000 0.268 65 G HA3 -0.322 5.708 3.960 3.450 0.000 0.268 65 G C -0.028 174.865 174.900 -0.013 0.000 0.975 65 G CA 0.141 45.280 45.100 0.065 0.000 0.648 65 G HN 1.014 nan 8.290 nan 0.000 0.538 66 C N -0.473 118.805 119.300 -0.037 0.000 2.399 66 C HA 0.858 7.388 4.460 3.450 0.000 0.348 66 C C 2.081 176.967 174.990 -0.175 0.000 1.183 66 C CA 0.180 59.148 59.018 -0.084 0.000 2.023 66 C CB 0.841 28.549 27.740 -0.054 0.000 2.361 66 C HN 1.793 nan 8.230 nan 0.000 0.521 67 G N 2.355 110.891 108.800 -0.440 0.000 2.699 67 G HA2 -0.348 5.682 3.960 3.450 0.000 0.351 67 G HA3 -0.348 5.682 3.960 3.450 0.000 0.351 67 G C 0.940 175.527 174.900 -0.522 0.000 1.191 67 G CA 1.452 45.885 45.100 -1.111 0.000 0.953 67 G HN 0.810 nan 8.290 nan 0.000 0.557 68 R N 0.656 120.960 120.500 -0.328 0.000 2.290 68 R HA 0.414 6.824 4.340 3.450 0.000 0.197 68 R C 1.237 177.657 176.300 0.201 0.000 0.913 68 R CA 0.497 56.547 56.100 -0.084 0.000 1.040 68 R CB 0.317 30.408 30.300 -0.348 0.000 0.992 68 R HN 0.302 nan 8.270 nan 0.000 0.500 69 S N 1.538 117.363 115.700 0.208 0.000 2.593 69 S HA 0.025 6.566 4.470 3.450 0.000 0.269 69 S C 0.057 174.792 174.600 0.225 0.000 1.334 69 S CA -0.530 57.850 58.200 0.299 0.000 1.015 69 S CB 0.804 64.176 63.200 0.287 0.000 0.912 69 S HN 0.264 nan 8.310 nan 0.000 0.541 70 E N 1.294 121.625 120.200 0.218 0.000 2.266 70 E HA 0.294 6.714 4.350 3.450 0.000 0.277 70 E C -0.550 176.183 176.600 0.221 0.000 1.018 70 E CA -0.847 55.663 56.400 0.183 0.000 0.840 70 E CB 0.604 30.386 29.700 0.136 0.000 1.082 70 E HN 0.675 nan 8.360 nan 0.000 0.395 71 E N 3.191 123.525 120.200 0.224 0.000 2.319 71 E HA 0.378 6.798 4.350 3.450 0.000 0.268 71 E C -2.072 174.694 176.600 0.277 0.000 1.050 71 E CA -1.863 54.718 56.400 0.301 0.000 0.878 71 E CB 0.684 30.609 29.700 0.376 0.000 1.066 71 E HN 0.407 nan 8.360 nan 0.000 0.406 72 P HA 0.097 nan 4.420 nan 0.000 0.332 72 P C -0.789 176.582 177.300 0.118 0.000 1.298 72 P CA -0.444 62.735 63.100 0.132 0.000 0.755 72 P CB 0.311 31.977 31.700 -0.056 0.000 1.465 73 D N -0.770 119.613 120.400 -0.028 0.000 2.424 73 D HA -0.047 6.663 4.640 3.450 0.000 0.244 73 D C 1.495 177.685 176.300 -0.182 0.000 1.134 73 D CA 0.232 54.179 54.000 -0.089 0.000 0.881 73 D CB 0.570 41.309 40.800 -0.102 0.000 1.191 73 D HN 0.116 nan 8.370 nan 0.000 0.445 74 Q N 1.987 121.565 119.800 -0.371 0.000 2.173 74 Q HA -0.228 6.183 4.340 3.450 0.000 0.208 74 Q C 1.906 177.649 176.000 -0.427 0.000 0.989 74 Q CA 1.832 57.168 55.803 -0.779 0.000 0.872 74 Q CB -0.558 27.838 28.738 -0.570 0.000 0.909 74 Q HN 0.738 nan 8.270 nan 0.000 0.420 75 S N 0.251 115.814 115.700 -0.228 0.000 2.500 75 S HA -0.092 6.448 4.470 3.450 0.000 0.239 75 S C 1.394 175.928 174.600 -0.110 0.000 0.989 75 S CA 0.835 58.958 58.200 -0.129 0.000 0.951 75 S CB -0.031 63.110 63.200 -0.098 0.000 0.759 75 S HN 0.289 nan 8.310 nan 0.000 0.523 76 K N 0.194 120.489 120.400 -0.174 0.000 2.372 76 K HA 0.255 6.645 4.320 3.450 0.000 0.200 76 K C -0.557 175.912 176.600 -0.219 0.000 1.022 76 K CA -0.235 55.829 56.287 -0.372 0.000 1.125 76 K CB 0.040 31.996 32.500 -0.906 0.000 0.855 76 K HN 0.477 nan 8.250 nan 0.000 0.524 77 F N 2.891 122.733 119.950 -0.179 0.000 2.679 77 F HA -0.004 6.594 4.527 3.452 0.000 0.351 77 F C 0.841 176.748 175.800 0.178 0.000 1.279 77 F CA -0.272 57.806 58.000 0.131 0.000 1.227 77 F CB -0.017 39.091 39.000 0.179 0.000 1.623 77 F HN -0.025 nan 8.300 nan 0.000 0.666 78 T N -2.110 112.654 114.554 0.349 0.000 2.864 78 T HA 0.441 6.861 4.350 3.450 0.000 0.299 78 T C 0.805 175.749 174.700 0.406 0.000 1.166 78 T CA -0.790 61.501 62.100 0.319 0.000 1.007 78 T CB 1.614 70.619 68.868 0.227 0.000 1.219 78 T HN 0.230 nan 8.240 nan 0.000 0.506 79 I N 0.480 121.230 120.570 0.300 0.000 2.353 79 I HA -0.069 6.171 4.170 3.450 0.000 0.248 79 I C 1.795 178.072 176.117 0.266 0.000 1.119 79 I CA 1.040 62.484 61.300 0.239 0.000 1.417 79 I CB -0.224 37.769 38.000 -0.012 0.000 1.078 79 I HN 0.685 nan 8.210 nan 0.000 0.421 80 D N 0.282 120.847 120.400 0.275 0.000 2.144 80 D HA -0.234 6.477 4.640 3.450 0.000 0.199 80 D C 1.899 178.323 176.300 0.208 0.000 0.984 80 D CA 1.376 55.518 54.000 0.237 0.000 0.834 80 D CB -0.278 40.651 40.800 0.216 0.000 0.955 80 D HN 0.353 nan 8.370 nan 0.000 0.465 81 Y N 1.383 121.734 120.300 0.086 0.000 2.220 81 Y HA -0.026 6.594 4.550 3.450 0.000 0.291 81 Y C 2.348 178.290 175.900 0.070 0.000 1.129 81 Y CA 1.824 59.917 58.100 -0.011 0.000 1.161 81 Y CB -0.462 37.869 38.460 -0.216 0.000 0.997 81 Y HN -0.051 nan 8.280 nan 0.000 0.522 82 G N -0.464 108.517 108.800 0.303 0.000 2.450 82 G HA2 -0.231 5.800 3.960 3.450 0.000 0.220 82 G HA3 -0.231 5.800 3.960 3.450 0.000 0.220 82 G C 1.670 176.663 174.900 0.154 0.000 1.130 82 G CA 1.338 46.682 45.100 0.407 0.000 0.760 82 G HN 0.369 nan 8.290 nan 0.000 0.557 83 V N 0.760 120.757 119.914 0.138 0.000 2.270 83 V HA -0.120 6.070 4.120 3.450 0.000 0.245 83 V C 2.796 178.899 176.094 0.015 0.000 1.043 83 V CA 1.964 64.356 62.300 0.153 0.000 1.014 83 V CB -0.336 31.601 31.823 0.190 0.000 0.645 83 V HN 0.292 nan 8.190 nan 0.000 0.447 84 E N -0.034 120.119 120.200 -0.078 0.000 2.160 84 E HA -0.264 6.156 4.350 3.450 0.000 0.195 84 E C 2.140 178.575 176.600 -0.275 0.000 0.991 84 E CA 1.379 57.666 56.400 -0.189 0.000 0.810 84 E CB -0.263 29.338 29.700 -0.165 0.000 0.742 84 E HN 0.762 nan 8.360 nan 0.000 0.466 85 E N 0.482 120.480 120.200 -0.337 0.000 2.106 85 E HA -0.132 6.288 4.350 3.450 0.000 0.192 85 E C 1.931 178.417 176.600 -0.189 0.000 0.984 85 E CA 0.961 57.190 56.400 -0.286 0.000 0.806 85 E CB 0.047 29.632 29.700 -0.193 0.000 0.750 85 E HN 0.182 nan 8.360 nan 0.000 0.458 86 A N 0.978 123.727 122.820 -0.117 0.000 1.872 86 A HA -0.174 6.216 4.320 3.450 0.000 0.214 86 A C 2.073 179.528 177.584 -0.215 0.000 1.187 86 A CA 1.551 53.475 52.037 -0.188 0.000 0.614 86 A CB -0.535 18.392 19.000 -0.121 0.000 0.826 86 A HN 0.267 nan 8.150 nan 0.000 0.442 87 E N 0.701 120.821 120.200 -0.134 0.000 2.038 87 E HA -0.120 6.300 4.350 3.450 0.000 0.195 87 E C 2.063 178.468 176.600 -0.325 0.000 1.000 87 E CA 1.868 58.095 56.400 -0.287 0.000 0.803 87 E CB -0.686 28.495 29.700 -0.865 0.000 0.750 87 E HN 0.426 nan 8.360 nan 0.000 0.448 88 A N 0.632 123.272 122.820 -0.299 0.000 1.892 88 A HA -0.196 6.194 4.320 3.450 0.000 0.218 88 A C 2.312 179.727 177.584 -0.282 0.000 1.188 88 A CA 1.840 53.723 52.037 -0.256 0.000 0.631 88 A CB -0.993 17.873 19.000 -0.223 0.000 0.822 88 A HN 0.387 nan 8.150 nan 0.000 0.447 89 L N -0.270 120.753 121.223 -0.333 0.000 1.994 89 L HA -0.155 6.256 4.340 3.450 0.000 0.208 89 L C 2.509 179.105 176.870 -0.457 0.000 1.071 89 L CA 2.455 57.032 54.840 -0.439 0.000 0.745 89 L CB -0.653 41.069 42.059 -0.562 0.000 0.892 89 L HN 0.489 nan 8.230 nan 0.000 0.431 90 R N -0.948 119.346 120.500 -0.344 0.000 2.103 90 R HA -0.232 6.178 4.340 3.450 0.000 0.234 90 R C 2.497 178.697 176.300 -0.166 0.000 1.132 90 R CA 2.142 58.135 56.100 -0.177 0.000 0.925 90 R CB -0.830 29.451 30.300 -0.032 0.000 0.842 90 R HN 0.533 nan 8.270 nan 0.000 0.430 91 S N 0.123 115.722 115.700 -0.168 0.000 2.365 91 S HA -0.201 6.339 4.470 3.450 0.000 0.225 91 S C 1.892 176.406 174.600 -0.145 0.000 1.039 91 S CA 1.974 60.102 58.200 -0.120 0.000 1.033 91 S CB -0.193 62.918 63.200 -0.147 0.000 0.887 91 S HN 0.279 nan 8.310 nan 0.000 0.447 92 K N 0.034 120.302 120.400 -0.219 0.000 2.288 92 K HA 0.197 6.588 4.320 3.450 0.000 0.201 92 K C 1.618 178.037 176.600 -0.302 0.000 1.048 92 K CA 0.584 56.737 56.287 -0.224 0.000 0.956 92 K CB -0.235 32.126 32.500 -0.233 0.000 0.746 92 K HN 0.372 nan 8.250 nan 0.000 0.461 93 L N -1.269 119.667 121.223 -0.478 0.000 2.515 93 L HA 0.268 6.679 4.340 3.450 0.000 0.223 93 L C 0.214 176.634 176.870 -0.749 0.000 1.079 93 L CA 0.939 55.331 54.840 -0.748 0.000 0.857 93 L CB 0.309 41.635 42.059 -1.222 0.000 1.050 93 L HN 0.027 nan 8.230 nan 0.000 0.476 94 F N -1.377 118.515 119.950 -0.096 0.000 2.825 94 F HA 0.557 7.154 4.527 3.451 0.000 0.322 94 F C 1.572 177.358 175.800 -0.023 0.000 1.127 94 F CA -0.195 57.773 58.000 -0.052 0.000 1.164 94 F CB -0.459 38.512 39.000 -0.048 0.000 1.101 94 F HN 0.028 nan 8.300 nan 0.000 0.529 95 G N 1.880 110.732 108.800 0.087 0.000 2.646 95 G HA2 -0.380 5.650 3.960 3.450 0.000 0.324 95 G HA3 -0.380 5.650 3.960 3.450 0.000 0.324 95 G C 0.935 175.908 174.900 0.122 0.000 1.195 95 G CA 0.816 45.961 45.100 0.075 0.000 0.976 95 G HN 0.316 nan 8.290 nan 0.000 0.546 96 N N 1.984 120.758 118.700 0.123 0.000 2.234 96 N HA 0.172 6.983 4.740 3.450 0.000 0.227 96 N C 0.466 176.052 175.510 0.126 0.000 1.151 96 N CA 0.205 53.342 53.050 0.144 0.000 0.865 96 N CB 0.964 39.505 38.487 0.089 0.000 1.066 96 N HN 0.704 nan 8.380 nan 0.000 0.515 97 E N 1.220 121.497 120.200 0.128 0.000 2.408 97 E HA 0.057 6.477 4.350 3.450 0.000 0.259 97 E C -0.010 176.641 176.600 0.086 0.000 1.110 97 E CA 0.079 56.524 56.400 0.075 0.000 0.929 97 E CB 0.780 30.498 29.700 0.030 0.000 0.971 97 E HN -0.110 nan 8.360 nan 0.000 0.438 98 K N 0.996 121.423 120.400 0.046 0.000 2.087 98 K HA 0.512 6.902 4.320 3.450 0.000 0.255 98 K C -0.628 176.001 176.600 0.050 0.000 0.988 98 K CA -0.612 55.715 56.287 0.067 0.000 0.915 98 K CB 1.792 34.325 32.500 0.055 0.000 1.043 98 K HN 0.222 nan 8.250 nan 0.000 0.457 99 V N 1.624 121.595 119.914 0.094 0.000 3.204 99 V HA 0.377 6.567 4.120 3.450 0.000 0.298 99 V C -1.420 174.799 176.094 0.209 0.000 1.328 99 V CA -0.920 61.438 62.300 0.096 0.000 1.035 99 V CB 2.200 33.995 31.823 -0.048 0.000 1.095 99 V HN 0.624 nan 8.190 nan 0.000 0.442 100 F N 3.388 123.293 119.950 -0.076 0.000 2.404 100 F HA 0.537 7.130 4.527 3.444 0.000 0.345 100 F C 0.288 176.061 175.800 -0.046 0.000 1.110 100 F CA -0.246 57.733 58.000 -0.036 0.000 1.130 100 F CB 1.241 40.220 39.000 -0.035 0.000 1.129 100 F HN 0.216 nan 8.300 nan 0.000 0.500 104 S N 1.837 117.553 115.700 0.027 0.000 2.438 104 S HA 0.717 7.257 4.470 3.450 0.000 0.316 104 S C 0.955 175.619 174.600 0.107 0.000 1.084 104 S CA 1.030 59.270 58.200 0.066 0.000 1.107 104 S CB 0.951 64.224 63.200 0.122 0.000 0.981 104 S HN 2.278 nan 8.310 nan 0.000 0.466 105 S N 3.889 119.643 115.700 0.089 0.000 4.114 105 S HA -0.352 6.188 4.470 3.450 0.000 0.618 105 S C 0.878 175.570 174.600 0.153 0.000 1.937 105 S CA 1.555 59.877 58.200 0.202 0.000 4.228 105 S CB -2.000 61.400 63.200 0.333 0.000 0.216 105 S HN 1.446 nan 8.310 nan 0.000 0.528 106 Y N 2.254 122.599 120.300 0.076 0.000 2.241 106 Y HA -0.010 6.609 4.550 3.450 0.000 0.286 106 Y C 2.264 178.119 175.900 -0.076 0.000 1.166 106 Y CA 2.551 60.625 58.100 -0.044 0.000 1.203 106 Y CB -1.083 37.336 38.460 -0.068 0.000 0.977 106 Y HN 0.511 nan 8.280 nan 0.000 0.529 107 G N -0.276 108.422 108.800 -0.170 0.000 2.432 107 G HA2 -0.236 5.794 3.960 3.450 0.000 0.219 107 G HA3 -0.236 5.794 3.960 3.450 0.000 0.219 107 G C 1.796 176.567 174.900 -0.215 0.000 1.135 107 G CA 0.708 45.650 45.100 -0.263 0.000 0.767 107 G HN 0.624 nan 8.290 nan 0.000 0.550 108 G N 0.959 109.695 108.800 -0.107 0.000 2.402 108 G HA2 0.096 6.126 3.960 3.450 0.000 0.216 108 G HA3 0.096 6.126 3.960 3.450 0.000 0.216 108 G C 2.019 176.895 174.900 -0.041 0.000 1.162 108 G CA 1.380 46.461 45.100 -0.033 0.000 0.777 108 G HN 0.588 nan 8.290 nan 0.000 0.539 109 A N 0.346 123.088 122.820 -0.131 0.000 1.930 109 A HA 0.102 6.492 4.320 3.450 0.000 0.217 109 A C 2.334 179.802 177.584 -0.192 0.000 1.175 109 A CA 1.553 53.515 52.037 -0.125 0.000 0.627 109 A CB -0.400 18.321 19.000 -0.465 0.000 0.815 109 A HN 0.395 nan 8.150 nan 0.000 0.443 110 L N -0.347 120.612 121.223 -0.439 0.000 2.056 110 L HA -0.023 6.387 4.340 3.450 0.000 0.207 110 L C 2.683 179.532 176.870 -0.036 0.000 1.078 110 L CA 1.993 56.647 54.840 -0.310 0.000 0.749 110 L CB -0.635 41.128 42.059 -0.493 0.000 0.901 110 L HN 0.338 nan 8.230 nan 0.000 0.433 111 A N -0.580 122.212 122.820 -0.047 0.000 1.902 111 A HA -0.167 6.223 4.320 3.450 0.000 0.217 111 A C 2.247 179.922 177.584 0.152 0.000 1.181 111 A CA 1.952 54.015 52.037 0.043 0.000 0.623 111 A CB -0.861 18.139 19.000 0.001 0.000 0.818 111 A HN 0.477 nan 8.150 nan 0.000 0.443 112 L N -0.785 120.522 121.223 0.140 0.000 2.017 112 L HA -0.206 6.204 4.340 3.450 0.000 0.208 112 L C 3.131 180.131 176.870 0.217 0.000 1.073 112 L CA 1.187 56.133 54.840 0.177 0.000 0.745 112 L CB -0.577 41.605 42.059 0.205 0.000 0.894 112 L HN 0.433 nan 8.230 nan 0.000 0.432 113 A N -0.857 122.132 122.820 0.282 0.000 1.902 113 A HA -0.289 6.101 4.320 3.450 0.000 0.217 113 A C 2.172 179.902 177.584 0.243 0.000 1.181 113 A CA 1.666 53.880 52.037 0.295 0.000 0.623 113 A CB -0.902 18.332 19.000 0.390 0.000 0.818 113 A HN 0.485 nan 8.150 nan 0.000 0.443 114 Y N 0.569 120.948 120.300 0.131 0.000 2.049 114 Y HA -0.143 6.478 4.550 3.451 0.000 0.277 114 Y C 2.723 178.727 175.900 0.174 0.000 1.143 114 Y CA 1.830 60.013 58.100 0.140 0.000 1.115 114 Y CB -0.733 37.767 38.460 0.066 0.000 0.975 114 Y HN 0.307 nan 8.280 nan 0.000 0.487 115 A N -0.191 122.825 122.820 0.328 0.000 1.927 115 A HA -0.255 6.135 4.320 3.450 0.000 0.220 115 A C 2.279 179.897 177.584 0.057 0.000 1.185 115 A CA 2.501 54.654 52.037 0.192 0.000 0.639 115 A CB -1.550 17.559 19.000 0.180 0.000 0.820 115 A HN 0.426 nan 8.150 nan 0.000 0.451 116 V N -0.268 119.685 119.914 0.065 0.000 2.469 116 V HA -0.263 5.927 4.120 3.450 0.000 0.251 116 V C 2.448 178.517 176.094 -0.042 0.000 1.064 116 V CA 2.502 64.813 62.300 0.018 0.000 1.066 116 V CB -0.606 31.239 31.823 0.036 0.000 0.667 116 V HN 0.710 nan 8.190 nan 0.000 0.461 117 K N -1.245 119.113 120.400 -0.070 0.000 2.262 117 K HA 0.052 6.442 4.320 3.450 0.000 0.200 117 K C 0.842 177.191 176.600 -0.418 0.000 1.058 117 K CA 0.407 56.563 56.287 -0.218 0.000 0.974 117 K CB 0.331 32.731 32.500 -0.168 0.000 0.910 117 K HN 0.484 nan 8.250 nan 0.000 0.484 118 Y N 1.807 121.908 120.300 -0.331 0.000 2.722 118 Y HA 0.141 6.761 4.550 3.449 0.000 0.314 118 Y C 0.980 176.793 175.900 -0.147 0.000 1.008 118 Y CA -0.548 57.373 58.100 -0.297 0.000 1.294 118 Y CB 0.723 38.776 38.460 -0.678 0.000 1.231 118 Y HN 0.160 nan 8.280 nan 0.000 0.558 119 Q N -1.470 118.338 119.800 0.014 0.000 2.436 119 Q HA -0.126 6.284 4.340 3.450 0.000 0.209 119 Q C 0.364 176.391 176.000 0.045 0.000 0.965 119 Q CA 1.641 57.479 55.803 0.059 0.000 0.910 119 Q CB -0.077 28.670 28.738 0.015 0.000 0.980 119 Q HN 0.353 nan 8.270 nan 0.000 0.491 120 D N 1.236 121.644 120.400 0.014 0.000 2.117 120 D HA -0.152 6.558 4.640 3.450 0.000 0.197 120 D C 1.264 177.516 176.300 -0.079 0.000 0.987 120 D CA 1.180 55.139 54.000 -0.068 0.000 0.829 120 D CB -0.141 40.571 40.800 -0.146 0.000 0.961 120 D HN 0.440 nan 8.370 nan 0.000 0.460 121 H N -0.579 118.549 119.070 0.097 0.000 2.547 121 H HA 0.219 6.845 4.556 3.449 0.000 0.274 121 H C 0.101 175.515 175.328 0.143 0.000 1.024 121 H CA 0.168 56.299 56.048 0.137 0.000 1.155 121 H CB 0.281 30.169 29.762 0.210 0.000 1.344 121 H HN 0.144 nan 8.280 nan 0.000 0.598 122 L N 0.377 121.711 121.223 0.184 0.000 2.346 122 L HA 0.223 6.633 4.340 3.450 0.000 0.274 122 L C 1.194 178.053 176.870 -0.018 0.000 1.007 122 L CA -0.408 54.499 54.840 0.110 0.000 0.818 122 L CB 2.629 44.768 42.059 0.134 0.000 1.284 122 L HN -0.124 nan 8.230 nan 0.000 0.424 123 K N 1.002 121.346 120.400 -0.094 0.000 2.214 123 K HA 0.276 6.667 4.320 3.450 0.000 0.201 123 K C 0.471 176.638 176.600 -0.721 0.000 1.049 123 K CA 0.339 56.510 56.287 -0.192 0.000 0.978 123 K CB 0.830 33.447 32.500 0.196 0.000 0.842 123 K HN 0.792 nan 8.250 nan 0.000 0.474 124 G N 0.622 108.674 108.800 -1.247 0.000 2.692 124 G HA2 0.510 6.540 3.960 3.450 0.000 0.291 124 G HA3 0.510 6.540 3.960 3.450 0.000 0.291 124 G C -2.296 172.288 174.900 -0.526 0.000 1.423 124 G CA -0.586 43.747 45.100 -1.278 0.000 0.843 124 G HN 0.006 nan 8.290 nan 0.000 0.486 125 L N 0.426 121.575 121.223 -0.123 0.000 2.410 125 L HA 0.827 7.237 4.340 3.450 0.000 0.270 125 L C -1.108 175.790 176.870 0.046 0.000 0.983 125 L CA -0.842 53.999 54.840 0.001 0.000 0.822 125 L CB 1.683 43.743 42.059 0.003 0.000 1.285 125 L HN 0.472 nan 8.230 nan 0.000 0.409 126 I N 5.483 126.074 120.570 0.035 0.000 2.447 126 I HA 0.496 6.736 4.170 3.450 0.000 0.287 126 I C -1.077 175.043 176.117 0.006 0.000 1.023 126 I CA -0.855 60.433 61.300 -0.019 0.000 1.083 126 I CB 2.122 40.140 38.000 0.030 0.000 1.245 126 I HN 0.237 nan 8.210 nan 0.000 0.434 127 V N 4.794 124.707 119.914 -0.001 0.000 2.376 127 V HA 0.373 6.563 4.120 3.450 0.000 0.287 127 V C -0.233 175.900 176.094 0.064 0.000 1.015 127 V CA -0.338 61.983 62.300 0.036 0.000 0.834 127 V CB 1.676 33.525 31.823 0.042 0.000 1.001 127 V HN 0.746 nan 8.190 nan 0.000 0.428 128 S N 3.182 118.930 115.700 0.080 0.000 2.530 128 S HA 0.611 7.152 4.470 3.450 0.000 0.322 128 S C 0.890 175.510 174.600 0.033 0.000 1.085 128 S CA 0.107 58.366 58.200 0.098 0.000 1.096 128 S CB 1.342 64.634 63.200 0.153 0.000 0.988 128 S HN 1.458 nan 8.310 nan 0.000 0.466 129 G N 2.776 111.616 108.800 0.068 0.000 2.225 129 G HA2 -0.187 5.843 3.960 3.450 0.000 0.267 129 G HA3 -0.187 5.843 3.960 3.450 0.000 0.267 129 G C 0.426 175.435 174.900 0.181 0.000 1.024 129 G CA 0.010 45.173 45.100 0.106 0.000 0.784 129 G HN 1.017 nan 8.290 nan 0.000 0.507 130 G N -0.978 107.901 108.800 0.133 0.000 2.543 130 G HA2 0.929 6.959 3.960 3.450 0.000 0.290 130 G HA3 0.929 6.959 3.960 3.450 0.000 0.290 130 G C -0.137 174.856 174.900 0.155 0.000 1.310 130 G CA -0.315 44.863 45.100 0.131 0.000 1.025 130 G HN 1.537 nan 8.290 nan 0.000 0.502 131 L N -3.262 118.065 121.223 0.174 0.000 2.518 131 L HA 0.635 7.045 4.340 3.450 0.000 0.257 131 L C 0.521 177.589 176.870 0.331 0.000 0.980 131 L CA -0.585 54.388 54.840 0.221 0.000 0.837 131 L CB 2.010 44.209 42.059 0.233 0.000 1.410 131 L HN 0.501 nan 8.230 nan 0.000 0.410 132 S N -1.080 114.779 115.700 0.265 0.000 2.524 132 S HA 0.305 6.845 4.470 3.450 0.000 0.215 132 S C 0.519 175.169 174.600 0.083 0.000 0.986 132 S CA 0.320 58.641 58.200 0.202 0.000 0.911 132 S CB 0.146 63.386 63.200 0.066 0.000 0.805 132 S HN 0.785 nan 8.310 nan 0.000 0.501 133 S N -0.126 115.709 115.700 0.225 0.000 2.614 133 S HA 0.517 7.057 4.470 3.450 0.000 0.275 133 S C 0.445 175.214 174.600 0.281 0.000 1.161 133 S CA -0.595 57.712 58.200 0.178 0.000 0.969 133 S CB 1.623 64.861 63.200 0.063 0.000 1.059 133 S HN 0.023 nan 8.310 nan 0.000 0.482 134 V N 6.327 126.452 119.914 0.352 0.000 2.453 134 V HA 0.044 6.235 4.120 3.450 0.000 0.247 134 V C -1.180 175.015 176.094 0.168 0.000 1.048 134 V CA 1.262 63.722 62.300 0.267 0.000 1.049 134 V CB -1.085 30.907 31.823 0.282 0.000 0.672 134 V HN 0.635 nan 8.190 nan 0.000 0.457 135 P HA -0.141 nan 4.420 nan 0.000 0.217 135 P C 1.911 179.265 177.300 0.089 0.000 1.150 135 P CA 1.120 64.279 63.100 0.098 0.000 0.832 135 P CB -0.014 31.731 31.700 0.075 0.000 0.787 136 L N -0.835 120.442 121.223 0.091 0.000 2.017 136 L HA -0.125 6.286 4.340 3.450 0.000 0.208 136 L C 1.989 178.914 176.870 0.091 0.000 1.073 136 L CA 2.227 57.115 54.840 0.081 0.000 0.745 136 L CB -1.666 40.439 42.059 0.076 0.000 0.894 136 L HN -0.063 nan 8.230 nan 0.000 0.432 137 T N -0.844 113.777 114.554 0.113 0.000 2.652 137 T HA -0.201 6.219 4.350 3.450 0.000 0.267 137 T C 1.972 176.735 174.700 0.105 0.000 1.039 137 T CA 1.876 64.044 62.100 0.114 0.000 1.153 137 T CB -0.549 68.398 68.868 0.132 0.000 0.863 137 T HN 0.217 nan 8.240 nan 0.000 0.428 138 V N 2.672 122.648 119.914 0.103 0.000 2.282 138 V HA -0.286 5.904 4.120 3.450 0.000 0.249 138 V C 2.529 178.678 176.094 0.092 0.000 1.057 138 V CA 2.310 64.669 62.300 0.099 0.000 1.032 138 V CB -0.738 31.140 31.823 0.091 0.000 0.645 138 V HN 0.662 nan 8.190 nan 0.000 0.447 139 K N 0.282 120.730 120.400 0.081 0.000 2.097 139 K HA -0.137 6.253 4.320 3.450 0.000 0.206 139 K C 1.155 177.797 176.600 0.070 0.000 1.049 139 K CA 1.220 57.549 56.287 0.070 0.000 0.933 139 K CB -0.205 32.331 32.500 0.060 0.000 0.717 139 K HN 0.415 nan 8.250 nan 0.000 0.442 143 R N 2.007 122.549 120.500 0.070 0.000 2.066 143 R HA 0.127 6.537 4.340 3.450 0.000 0.232 143 R C 1.796 178.138 176.300 0.070 0.000 1.131 143 R CA 1.049 57.185 56.100 0.061 0.000 0.955 143 R CB -0.112 30.217 30.300 0.048 0.000 0.851 143 R HN 0.139 nan 8.270 nan 0.000 0.432 144 L N 0.680 121.941 121.223 0.064 0.000 2.079 144 L HA -0.198 6.212 4.340 3.450 0.000 0.210 144 L C 2.369 179.346 176.870 0.179 0.000 1.081 144 L CA 0.775 55.638 54.840 0.038 0.000 0.752 144 L CB -0.437 41.504 42.059 -0.196 0.000 0.896 144 L HN 0.280 nan 8.230 nan 0.000 0.433 145 I N -0.015 120.676 120.570 0.203 0.000 2.315 145 I HA -0.236 6.004 4.170 3.450 0.000 0.248 145 I C 1.985 178.170 176.117 0.114 0.000 1.117 145 I CA 1.437 62.823 61.300 0.143 0.000 1.404 145 I CB -0.940 37.035 38.000 -0.041 0.000 1.071 145 I HN 0.268 nan 8.210 nan 0.000 0.419 146 D N 0.643 121.099 120.400 0.093 0.000 2.312 146 D HA -0.117 6.593 4.640 3.450 0.000 0.211 146 D C 1.707 178.061 176.300 0.091 0.000 0.964 146 D CA 0.663 54.710 54.000 0.079 0.000 0.877 146 D CB 0.062 40.899 40.800 0.062 0.000 0.924 146 D HN 0.497 nan 8.370 nan 0.000 0.515 147 E N -0.168 120.101 120.200 0.116 0.000 2.479 147 E HA 0.022 6.443 4.350 3.450 0.000 0.193 147 E C 0.323 177.022 176.600 0.164 0.000 1.049 147 E CA -0.361 56.114 56.400 0.125 0.000 0.870 147 E CB 0.560 30.337 29.700 0.130 0.000 0.944 147 E HN 0.071 nan 8.360 nan 0.000 0.492 148 L N 2.431 123.769 121.223 0.192 0.000 2.452 148 L HA 0.134 6.544 4.340 3.450 0.000 0.267 148 L C -2.010 174.953 176.870 0.155 0.000 1.188 148 L CA -2.011 52.981 54.840 0.254 0.000 0.821 148 L CB 0.053 42.286 42.059 0.290 0.000 1.102 148 L HN -0.110 nan 8.230 nan 0.000 0.470 149 P HA -0.010 nan 4.420 nan 0.000 0.266 149 P C 0.031 177.276 177.300 -0.091 0.000 1.195 149 P CA 0.085 63.164 63.100 -0.034 0.000 0.768 149 P CB 0.479 32.076 31.700 -0.172 0.000 0.838 150 A N 4.245 127.014 122.820 -0.085 0.000 1.929 150 A HA -0.300 6.090 4.320 3.450 0.000 0.221 150 A C 2.214 179.725 177.584 -0.121 0.000 1.211 150 A CA 2.359 54.350 52.037 -0.077 0.000 0.657 150 A CB -1.294 17.664 19.000 -0.070 0.000 0.827 150 A HN 0.651 nan 8.150 nan 0.000 0.462 151 K N -1.259 118.990 120.400 -0.252 0.000 1.988 151 K HA -0.232 6.158 4.320 3.450 0.000 0.221 151 K C 1.929 178.411 176.600 -0.196 0.000 1.053 151 K CA 2.329 58.427 56.287 -0.314 0.000 0.959 151 K CB -0.500 31.639 32.500 -0.601 0.000 0.728 151 K HN 0.662 nan 8.250 nan 0.000 0.447 152 Y N 0.180 120.437 120.300 -0.072 0.000 2.207 152 Y HA -0.249 6.371 4.550 3.451 0.000 0.287 152 Y C 2.731 178.627 175.900 -0.007 0.000 1.156 152 Y CA 1.369 59.442 58.100 -0.045 0.000 1.182 152 Y CB -0.253 38.150 38.460 -0.095 0.000 0.979 152 Y HN 0.251 nan 8.280 nan 0.000 0.521 153 R N 0.851 121.422 120.500 0.119 0.000 2.070 153 R HA -0.176 6.235 4.340 3.450 0.000 0.233 153 R C 1.520 177.858 176.300 0.062 0.000 1.137 153 R CA 2.235 58.381 56.100 0.077 0.000 0.945 153 R CB -0.308 30.027 30.300 0.058 0.000 0.845 153 R HN 0.175 nan 8.270 nan 0.000 0.430 154 D N 0.437 120.855 120.400 0.031 0.000 2.144 154 D HA -0.116 6.594 4.640 3.450 0.000 0.199 154 D C 1.740 178.052 176.300 0.020 0.000 0.984 154 D CA 1.610 55.615 54.000 0.008 0.000 0.834 154 D CB -0.288 40.498 40.800 -0.023 0.000 0.955 154 D HN 0.452 nan 8.370 nan 0.000 0.465 155 A N 0.177 123.053 122.820 0.093 0.000 2.019 155 A HA -0.103 6.287 4.320 3.450 0.000 0.219 155 A C 2.266 180.053 177.584 0.337 0.000 1.164 155 A CA 0.775 52.941 52.037 0.215 0.000 0.644 155 A CB -0.525 18.685 19.000 0.350 0.000 0.805 155 A HN 0.224 nan 8.150 nan 0.000 0.449 156 I N -0.268 120.464 120.570 0.270 0.000 2.480 156 I HA -0.171 6.069 4.170 3.450 0.000 0.251 156 I C 2.220 178.520 176.117 0.306 0.000 1.124 156 I CA 1.490 63.022 61.300 0.387 0.000 1.444 156 I CB -0.094 38.027 38.000 0.202 0.000 1.098 156 I HN 0.440 nan 8.210 nan 0.000 0.428 157 K N 0.956 121.445 120.400 0.148 0.000 2.487 157 K HA 0.022 6.412 4.320 3.450 0.000 0.192 157 K C 1.365 177.971 176.600 0.009 0.000 1.027 157 K CA 0.580 56.919 56.287 0.086 0.000 1.054 157 K CB 0.207 32.736 32.500 0.049 0.000 0.824 157 K HN 0.259 nan 8.250 nan 0.000 0.510 158 K N -0.065 120.301 120.400 -0.056 0.000 2.313 158 K HA 0.107 6.497 4.320 3.450 0.000 0.215 158 K C 1.371 177.824 176.600 -0.245 0.000 1.109 158 K CA 0.311 56.451 56.287 -0.245 0.000 0.895 158 K CB -0.073 32.113 32.500 -0.523 0.000 1.234 158 K HN 0.057 nan 8.250 nan 0.000 0.463 159 Y N 0.742 121.087 120.300 0.075 0.000 2.516 159 Y HA -0.005 6.615 4.550 3.450 0.000 0.291 159 Y C 2.220 177.985 175.900 -0.224 0.000 1.131 159 Y CA 0.521 58.592 58.100 -0.048 0.000 1.281 159 Y CB -0.031 38.447 38.460 0.031 0.000 1.013 159 Y HN 0.216 nan 8.280 nan 0.000 0.554 160 G N -0.991 107.868 108.800 0.097 0.000 2.464 160 G HA2 -0.156 5.874 3.960 3.450 0.000 0.217 160 G HA3 -0.156 5.874 3.960 3.450 0.000 0.217 160 G C 1.613 176.524 174.900 0.019 0.000 1.138 160 G CA 0.832 45.996 45.100 0.106 0.000 0.793 160 G HN 0.282 nan 8.290 nan 0.000 0.539 161 S N 0.365 116.067 115.700 0.005 0.000 2.562 161 S HA 0.018 6.558 4.470 3.450 0.000 0.221 161 S C 2.084 176.644 174.600 -0.067 0.000 0.975 161 S CA 0.927 59.120 58.200 -0.011 0.000 0.918 161 S CB 0.147 63.344 63.200 -0.005 0.000 0.772 161 S HN 0.539 nan 8.310 nan 0.000 0.531 162 S N -0.266 115.356 115.700 -0.129 0.000 2.629 162 S HA 0.473 7.013 4.470 3.450 0.000 0.236 162 S C 1.248 175.695 174.600 -0.255 0.000 1.010 162 S CA 0.323 58.442 58.200 -0.135 0.000 0.981 162 S CB 0.336 63.493 63.200 -0.072 0.000 0.919 162 S HN 0.571 nan 8.310 nan 0.000 0.514 163 G N 1.447 109.953 108.800 -0.490 0.000 2.155 163 G HA2 -0.279 5.752 3.960 3.450 0.000 0.257 163 G HA3 -0.279 5.752 3.960 3.450 0.000 0.257 163 G C 0.329 174.696 174.900 -0.889 0.000 0.983 163 G CA 0.278 44.861 45.100 -0.861 0.000 0.676 163 G HN 0.698 nan 8.290 nan 0.000 0.528 164 S N 0.425 115.748 115.700 -0.629 0.000 3.456 164 S HA 0.314 6.854 4.470 3.450 0.000 0.229 164 S C 1.281 175.586 174.600 -0.492 0.000 1.416 164 S CA -0.175 57.792 58.200 -0.389 0.000 1.197 164 S CB -0.463 62.662 63.200 -0.124 0.000 1.201 164 S HN 0.518 nan 8.310 nan 0.000 0.479 165 Y N 1.434 121.513 120.300 -0.369 0.000 2.497 165 Y HA -0.124 6.497 4.550 3.451 0.000 0.292 165 Y C 2.570 178.408 175.900 -0.103 0.000 1.137 165 Y CA 0.504 58.320 58.100 -0.473 0.000 1.285 165 Y CB -0.040 38.270 38.460 -0.249 0.000 0.991 165 Y HN 0.462 nan 8.280 nan 0.000 0.556 166 E N 1.100 121.304 120.200 0.006 0.000 2.299 166 E HA -0.108 6.312 4.350 3.450 0.000 0.193 166 E C -0.001 176.592 176.600 -0.012 0.000 0.998 166 E CA 0.162 56.575 56.400 0.023 0.000 0.851 166 E CB -0.797 28.898 29.700 -0.009 0.000 0.795 166 E HN 0.374 nan 8.360 nan 0.000 0.492 167 N N 3.422 122.069 118.700 -0.087 0.000 2.293 167 N HA -0.068 6.743 4.740 3.450 0.000 0.253 167 N C -1.372 174.087 175.510 -0.086 0.000 1.248 167 N CA -0.376 52.559 53.050 -0.192 0.000 0.845 167 N CB 0.987 39.165 38.487 -0.514 0.000 1.073 167 N HN -0.131 nan 8.380 nan 0.000 0.464 168 P HA -0.157 nan 4.420 nan 0.000 0.216 168 P C 0.125 177.419 177.300 -0.009 0.000 1.153 168 P CA 1.497 64.572 63.100 -0.041 0.000 0.848 168 P CB 0.114 31.785 31.700 -0.048 0.000 0.787 169 E N -1.765 118.402 120.200 -0.054 0.000 2.401 169 E HA -0.177 6.243 4.350 3.450 0.000 0.199 169 E C 1.823 178.541 176.600 0.196 0.000 1.023 169 E CA 0.584 57.029 56.400 0.076 0.000 0.859 169 E CB -0.450 29.326 29.700 0.126 0.000 0.780 169 E HN 0.365 nan 8.360 nan 0.000 0.523 170 Y N 0.569 120.884 120.300 0.025 0.000 2.389 170 Y HA -0.019 6.602 4.550 3.451 0.000 0.292 170 Y C 2.217 178.186 175.900 0.115 0.000 1.117 170 Y CA 0.906 59.098 58.100 0.154 0.000 1.195 170 Y CB 0.330 38.879 38.460 0.148 0.000 1.076 170 Y HN -0.142 nan 8.280 nan 0.000 0.548 171 Q N 0.696 120.559 119.800 0.104 0.000 2.172 171 Q HA -0.166 6.244 4.340 3.450 0.000 0.200 171 Q C 2.112 178.060 176.000 -0.085 0.000 0.964 171 Q CA 1.711 57.509 55.803 -0.009 0.000 0.855 171 Q CB -0.083 28.667 28.738 0.020 0.000 0.918 171 Q HN 0.608 nan 8.270 nan 0.000 0.444 172 E N -1.145 119.030 120.200 -0.042 0.000 2.204 172 E HA -0.147 6.273 4.350 3.450 0.000 0.194 172 E C 1.445 177.921 176.600 -0.206 0.000 0.989 172 E CA 0.838 57.198 56.400 -0.067 0.000 0.824 172 E CB -0.004 29.717 29.700 0.036 0.000 0.756 172 E HN 0.419 nan 8.360 nan 0.000 0.477 173 A N 0.113 122.841 122.820 -0.154 0.000 2.016 173 A HA -0.022 6.368 4.320 3.450 0.000 0.217 173 A C 2.222 179.729 177.584 -0.128 0.000 1.162 173 A CA 0.608 52.526 52.037 -0.199 0.000 0.662 173 A CB -0.073 18.922 19.000 -0.008 0.000 0.812 173 A HN 0.189 nan 8.150 nan 0.000 0.450 174 V N 0.756 120.572 119.914 -0.164 0.000 2.548 174 V HA -0.235 5.955 4.120 3.450 0.000 0.249 174 V C 2.036 178.007 176.094 -0.204 0.000 1.055 174 V CA 2.121 64.340 62.300 -0.135 0.000 1.065 174 V CB -1.080 30.526 31.823 -0.362 0.000 0.681 174 V HN 0.628 nan 8.190 nan 0.000 0.462 175 N N -0.987 117.624 118.700 -0.149 0.000 2.216 175 N HA -0.169 6.641 4.740 3.450 0.000 0.183 175 N C 1.889 177.512 175.510 0.188 0.000 1.017 175 N CA 1.167 54.216 53.050 -0.000 0.000 0.861 175 N CB -0.220 38.260 38.487 -0.012 0.000 0.986 175 N HN 0.519 nan 8.380 nan 0.000 0.428 176 Y N 0.758 121.002 120.300 -0.094 0.000 2.145 176 Y HA -0.211 6.412 4.550 3.455 0.000 0.286 176 Y C 2.074 178.034 175.900 0.100 0.000 1.145 176 Y CA 1.389 59.419 58.100 -0.116 0.000 1.148 176 Y CB -0.480 37.653 38.460 -0.545 0.000 0.981 176 Y HN 0.013 nan 8.280 nan 0.000 0.507 177 F N -0.716 119.311 119.950 0.127 0.000 2.069 177 F HA -0.304 6.296 4.527 3.454 0.000 0.298 177 F C 1.989 177.979 175.800 0.316 0.000 1.113 177 F CA 1.791 59.931 58.000 0.234 0.000 1.214 177 F CB -0.921 38.234 39.000 0.258 0.000 0.978 177 F HN 0.057 nan 8.300 nan 0.000 0.474 178 Y N -0.006 120.531 120.300 0.395 0.000 2.165 178 Y HA -0.248 6.375 4.550 3.455 0.000 0.286 178 Y C 2.631 178.568 175.900 0.061 0.000 1.155 178 Y CA 1.653 59.903 58.100 0.250 0.000 1.164 178 Y CB -1.375 37.230 38.460 0.243 0.000 0.978 178 Y HN 0.222 nan 8.280 nan 0.000 0.513 179 H N -0.975 118.259 119.070 0.272 0.000 2.547 179 H HA 0.020 6.645 4.556 3.449 0.000 0.274 179 H C 1.389 176.635 175.328 -0.137 0.000 1.024 179 H CA 0.756 56.882 56.048 0.128 0.000 1.155 179 H CB 0.445 30.203 29.762 -0.008 0.000 1.344 179 H HN 0.378 nan 8.280 nan 0.000 0.598 180 Q N -0.969 118.701 119.800 -0.217 0.000 2.471 180 Q HA 0.042 6.452 4.340 3.450 0.000 0.259 180 Q C 1.059 176.648 176.000 -0.685 0.000 0.850 180 Q CA 0.520 55.983 55.803 -0.567 0.000 0.981 180 Q CB 0.897 29.133 28.738 -0.836 0.000 1.180 180 Q HN 0.385 nan 8.270 nan 0.000 0.571 181 H N -1.217 117.721 119.070 -0.219 0.000 3.058 181 H HA 0.232 6.856 4.556 3.446 0.000 0.266 181 H C 0.770 176.037 175.328 -0.102 0.000 1.135 181 H CA 0.165 56.090 56.048 -0.205 0.000 1.174 181 H CB 1.323 30.774 29.762 -0.519 0.000 1.581 181 H HN 0.165 nan 8.280 nan 0.000 0.553 182 L N -0.117 121.094 121.223 -0.020 0.000 2.347 182 L HA 0.393 6.803 4.340 3.450 0.000 0.196 182 L C 0.008 176.769 176.870 -0.182 0.000 1.072 182 L CA 1.024 55.785 54.840 -0.131 0.000 0.817 182 L CB 1.000 42.843 42.059 -0.360 0.000 1.029 182 L HN 0.021 nan 8.230 nan 0.000 0.478 183 L N 0.215 121.311 121.223 -0.212 0.000 2.562 183 L HA 0.387 6.798 4.340 3.450 0.000 0.266 183 L C -0.561 176.330 176.870 0.036 0.000 0.949 183 L CA -0.427 54.259 54.840 -0.258 0.000 0.879 183 L CB 1.744 43.288 42.059 -0.858 0.000 1.278 183 L HN 0.089 nan 8.230 nan 0.000 0.404 184 R N 2.127 122.650 120.500 0.038 0.000 2.893 184 R HA 0.220 6.630 4.340 3.450 0.000 0.317 184 R C -0.067 176.309 176.300 0.127 0.000 1.239 184 R CA -0.085 56.059 56.100 0.074 0.000 1.128 184 R CB 0.731 31.007 30.300 -0.040 0.000 1.377 184 R HN 0.378 nan 8.270 nan 0.000 0.583 185 S N -0.471 115.374 115.700 0.242 0.000 2.578 185 S HA 0.175 6.715 4.470 3.450 0.000 0.301 185 S C 0.946 175.710 174.600 0.273 0.000 1.091 185 S CA -0.696 57.636 58.200 0.221 0.000 1.032 185 S CB 1.846 65.160 63.200 0.189 0.000 1.064 185 S HN 0.296 nan 8.310 nan 0.000 0.508 186 E N 1.375 121.659 120.200 0.140 0.000 2.001 186 E HA -0.094 6.326 4.350 3.450 0.000 0.195 186 E C -0.237 176.409 176.600 0.076 0.000 1.002 186 E CA 1.310 57.747 56.400 0.061 0.000 0.819 186 E CB 0.097 29.813 29.700 0.027 0.000 0.769 186 E HN 0.612 nan 8.360 nan 0.000 0.454 187 D N -0.251 120.212 120.400 0.104 0.000 2.441 187 D HA 0.038 6.748 4.640 3.450 0.000 0.221 187 D C -1.225 175.198 176.300 0.204 0.000 1.156 187 D CA -0.382 53.677 54.000 0.097 0.000 0.896 187 D CB 0.045 40.875 40.800 0.050 0.000 1.028 187 D HN 0.061 nan 8.370 nan 0.000 0.509 188 W N 5.734 127.006 121.300 -0.046 0.000 2.397 188 W HA 0.163 6.899 4.660 3.460 0.000 0.327 188 W C -1.478 174.926 176.519 -0.191 0.000 1.421 188 W CA -2.204 55.073 57.345 -0.113 0.000 1.288 188 W CB -0.431 28.974 29.460 -0.091 0.000 1.312 188 W HN 0.328 nan 8.180 nan 0.000 0.559 189 P HA -0.032 nan 4.420 nan 0.000 0.271 189 P C -2.037 175.107 177.300 -0.259 0.000 1.233 189 P CA -0.475 62.449 63.100 -0.293 0.000 0.795 189 P CB 0.696 31.969 31.700 -0.712 0.000 0.936 190 P HA -0.092 nan 4.420 nan 0.000 0.217 190 P C 1.286 178.472 177.300 -0.190 0.000 1.151 190 P CA 1.441 64.450 63.100 -0.151 0.000 0.828 190 P CB -0.026 31.613 31.700 -0.103 0.000 0.788 191 E N -0.768 119.261 120.200 -0.285 0.000 2.204 191 E HA -0.104 6.316 4.350 3.450 0.000 0.195 191 E C 1.893 178.359 176.600 -0.225 0.000 0.990 191 E CA 0.779 57.036 56.400 -0.237 0.000 0.821 191 E CB -0.941 28.633 29.700 -0.210 0.000 0.750 191 E HN 0.045 nan 8.360 nan 0.000 0.477 192 V N 0.634 120.318 119.914 -0.383 0.000 2.379 192 V HA -0.197 5.993 4.120 3.450 0.000 0.245 192 V C 2.067 178.067 176.094 -0.157 0.000 1.044 192 V CA 1.333 63.441 62.300 -0.321 0.000 1.036 192 V CB -0.381 31.120 31.823 -0.537 0.000 0.664 192 V HN 0.273 nan 8.190 nan 0.000 0.453 193 L N -0.187 120.980 121.223 -0.094 0.000 2.083 193 L HA -0.188 6.222 4.340 3.450 0.000 0.209 193 L C 2.518 179.350 176.870 -0.064 0.000 1.083 193 L CA 1.709 56.533 54.840 -0.026 0.000 0.752 193 L CB -0.700 41.351 42.059 -0.013 0.000 0.899 193 L HN 0.297 nan 8.230 nan 0.000 0.433 194 K N 0.156 120.509 120.400 -0.078 0.000 2.057 194 K HA -0.137 6.253 4.320 3.450 0.000 0.207 194 K C 2.303 178.915 176.600 0.020 0.000 1.049 194 K CA 1.575 57.816 56.287 -0.077 0.000 0.931 194 K CB 0.054 32.527 32.500 -0.045 0.000 0.714 194 K HN 0.107 nan 8.250 nan 0.000 0.440 195 S N 1.086 116.819 115.700 0.054 0.000 2.383 195 S HA -0.062 6.478 4.470 3.450 0.000 0.227 195 S C 1.806 176.419 174.600 0.021 0.000 1.026 195 S CA 0.935 59.200 58.200 0.108 0.000 0.981 195 S CB -0.153 63.152 63.200 0.174 0.000 0.818 195 S HN 0.238 nan 8.310 nan 0.000 0.472 196 L N 0.997 122.188 121.223 -0.054 0.000 2.017 196 L HA -0.130 6.280 4.340 3.450 0.000 0.208 196 L C 2.704 179.522 176.870 -0.086 0.000 1.073 196 L CA 1.438 56.225 54.840 -0.088 0.000 0.745 196 L CB -0.552 41.489 42.059 -0.030 0.000 0.894 196 L HN 0.269 nan 8.230 nan 0.000 0.432 197 E N -0.047 120.100 120.200 -0.088 0.000 2.058 197 E HA -0.263 6.158 4.350 3.450 0.000 0.194 197 E C 2.087 178.606 176.600 -0.135 0.000 0.997 197 E CA 1.728 58.044 56.400 -0.140 0.000 0.801 197 E CB -0.347 29.224 29.700 -0.215 0.000 0.746 197 E HN 0.348 nan 8.360 nan 0.000 0.450 198 Y N 0.176 120.425 120.300 -0.085 0.000 2.207 198 Y HA -0.099 6.520 4.550 3.449 0.000 0.287 198 Y C 2.289 178.142 175.900 -0.079 0.000 1.156 198 Y CA 1.193 59.248 58.100 -0.076 0.000 1.182 198 Y CB -0.870 37.538 38.460 -0.087 0.000 0.979 198 Y HN 0.205 nan 8.280 nan 0.000 0.521 199 A N -0.260 122.581 122.820 0.036 0.000 1.902 199 A HA -0.246 6.144 4.320 3.450 0.000 0.217 199 A C 2.218 179.758 177.584 -0.073 0.000 1.181 199 A CA 1.919 53.908 52.037 -0.081 0.000 0.623 199 A CB -0.668 18.127 19.000 -0.341 0.000 0.818 199 A HN 0.522 nan 8.150 nan 0.000 0.443 200 E N -0.994 119.150 120.200 -0.093 0.000 2.216 200 E HA -0.152 6.268 4.350 3.450 0.000 0.192 200 E C 2.088 178.688 176.600 0.000 0.000 0.988 200 E CA 0.344 56.713 56.400 -0.052 0.000 0.834 200 E CB 0.018 29.676 29.700 -0.069 0.000 0.772 200 E HN 0.326 nan 8.360 nan 0.000 0.479 201 R N 0.655 121.159 120.500 0.006 0.000 2.062 201 R HA 0.039 6.449 4.340 3.450 0.000 0.229 201 R C 1.219 177.565 176.300 0.076 0.000 1.128 201 R CA 0.791 56.906 56.100 0.026 0.000 0.960 201 R CB -0.448 29.851 30.300 -0.002 0.000 0.855 201 R HN 0.092 nan 8.270 nan 0.000 0.432 202 R N 0.855 121.422 120.500 0.111 0.000 2.584 202 R HA 0.182 6.592 4.340 3.450 0.000 0.253 202 R C 1.008 177.386 176.300 0.129 0.000 1.251 202 R CA -0.399 55.775 56.100 0.125 0.000 1.129 202 R CB 0.005 30.379 30.300 0.123 0.000 1.239 202 R HN 0.127 nan 8.270 nan 0.000 0.595 203 N N -0.264 118.536 118.700 0.167 0.000 2.220 203 N HA 0.018 6.828 4.740 3.450 0.000 0.195 203 N C 1.534 177.203 175.510 0.265 0.000 1.123 203 N CA 0.145 53.322 53.050 0.212 0.000 0.874 203 N CB 0.396 39.030 38.487 0.245 0.000 0.995 203 N HN 0.094 nan 8.380 nan 0.000 0.498 204 V N 0.922 120.931 119.914 0.158 0.000 2.255 204 V HA -0.270 5.920 4.120 3.450 0.000 0.247 204 V C 2.062 178.182 176.094 0.043 0.000 1.051 204 V CA 1.582 63.883 62.300 0.002 0.000 1.018 204 V CB -0.702 30.959 31.823 -0.271 0.000 0.641 204 V HN 0.232 nan 8.190 nan 0.000 0.445 205 Y N 1.054 121.316 120.300 -0.063 0.000 2.097 205 Y HA -0.296 6.323 4.550 3.448 0.000 0.282 205 Y C 2.879 178.754 175.900 -0.042 0.000 1.152 205 Y CA 2.475 60.527 58.100 -0.080 0.000 1.136 205 Y CB -0.306 38.118 38.460 -0.060 0.000 0.975 205 Y HN 0.054 nan 8.280 nan 0.000 0.498 206 R N 0.495 121.100 120.500 0.175 0.000 2.103 206 R HA -0.154 6.256 4.340 3.450 0.000 0.242 206 R C 0.705 177.017 176.300 0.020 0.000 1.142 206 R CA 1.519 57.670 56.100 0.084 0.000 0.960 206 R CB -0.566 29.803 30.300 0.114 0.000 0.858 206 R HN 0.368 nan 8.270 nan 0.000 0.439 210 G N 0.425 108.961 108.800 -0.440 0.000 2.325 210 G HA2 0.076 6.106 3.960 3.450 0.000 0.285 210 G HA3 0.076 6.106 3.960 3.450 0.000 0.285 210 G C -2.580 172.166 174.900 -0.257 0.000 1.303 210 G CA 0.009 44.939 45.100 -0.283 0.000 0.970 210 G HN 0.140 nan 8.290 nan 0.000 0.490 211 P HA 0.044 nan 4.420 nan 0.000 0.215 211 P C 0.548 177.794 177.300 -0.091 0.000 1.153 211 P CA 2.077 64.990 63.100 -0.311 0.000 0.853 211 P CB -0.054 31.065 31.700 -0.968 0.000 0.788 212 N N -4.539 114.064 118.700 -0.162 0.000 3.179 212 N HA 0.098 6.908 4.740 3.450 0.000 0.250 212 N C 0.396 175.845 175.510 -0.101 0.000 1.507 212 N CA -0.675 52.358 53.050 -0.028 0.000 0.883 212 N CB -0.037 38.262 38.487 -0.313 0.000 1.435 212 N HN -0.394 nan 8.380 nan 0.000 0.532 213 E N -0.184 120.052 120.200 0.060 0.000 2.114 213 E HA -0.159 6.261 4.350 3.450 0.000 0.199 213 E C 0.837 177.418 176.600 -0.032 0.000 1.008 213 E CA 1.829 58.247 56.400 0.030 0.000 0.810 213 E CB -0.460 29.274 29.700 0.056 0.000 0.739 213 E HN 0.717 nan 8.360 nan 0.000 0.456 214 F N -1.061 118.839 119.950 -0.085 0.000 2.641 214 F HA 0.370 6.966 4.527 3.448 0.000 0.302 214 F C 0.298 176.055 175.800 -0.071 0.000 1.098 214 F CA -0.323 57.585 58.000 -0.152 0.000 1.318 214 F CB 0.089 38.833 39.000 -0.428 0.000 1.035 214 F HN -0.333 nan 8.300 nan 0.000 0.551 215 T N 2.792 117.199 114.554 -0.244 0.000 3.427 215 T HA 0.294 6.714 4.350 3.450 0.000 0.306 215 T C -0.223 174.388 174.700 -0.148 0.000 1.733 215 T CA -0.228 61.784 62.100 -0.147 0.000 1.599 215 T CB 0.075 68.769 68.868 -0.289 0.000 0.964 215 T HN 0.358 nan 8.240 nan 0.000 0.701 216 I N 2.657 123.181 120.570 -0.075 0.000 2.243 216 I HA 0.214 6.454 4.170 3.450 0.000 0.297 216 I C 1.207 177.298 176.117 -0.044 0.000 1.161 216 I CA 0.116 61.363 61.300 -0.089 0.000 1.298 216 I CB 0.088 38.056 38.000 -0.053 0.000 1.475 216 I HN 0.374 nan 8.210 nan 0.000 0.561 217 T N 1.795 116.311 114.554 -0.063 0.000 3.092 217 T HA 0.394 6.814 4.350 3.450 0.000 0.258 217 T C 0.957 175.645 174.700 -0.021 0.000 1.031 217 T CA 0.027 62.116 62.100 -0.018 0.000 0.925 217 T CB -0.087 68.781 68.868 -0.001 0.000 1.036 217 T HN 0.538 nan 8.240 nan 0.000 0.544 218 G N 1.728 110.494 108.800 -0.056 0.000 2.570 218 G HA2 0.315 6.345 3.960 3.450 0.000 0.276 218 G HA3 0.315 6.345 3.960 3.450 0.000 0.276 218 G C 1.249 176.152 174.900 0.005 0.000 1.346 218 G CA 0.235 45.310 45.100 -0.042 0.000 1.034 218 G HN 0.349 nan 8.290 nan 0.000 0.512 219 T N -1.755 112.815 114.554 0.027 0.000 3.007 219 T HA -0.140 6.280 4.350 3.450 0.000 0.270 219 T C 2.072 176.827 174.700 0.091 0.000 1.107 219 T CA 1.462 63.601 62.100 0.065 0.000 1.118 219 T CB -0.390 68.532 68.868 0.091 0.000 0.889 219 T HN 0.596 nan 8.240 nan 0.000 0.506 220 I N -0.619 119.992 120.570 0.069 0.000 3.793 220 I HA 0.245 6.486 4.170 3.450 0.000 0.315 220 I C 2.105 178.318 176.117 0.159 0.000 1.275 220 I CA -0.313 61.060 61.300 0.122 0.000 1.214 220 I CB -0.458 37.566 38.000 0.040 0.000 1.018 220 I HN 0.128 nan 8.210 nan 0.000 0.439 221 K N 1.026 121.488 120.400 0.103 0.000 2.173 221 K HA -0.212 6.178 4.320 3.450 0.000 0.207 221 K C 0.540 177.223 176.600 0.139 0.000 1.046 221 K CA 2.105 58.452 56.287 0.101 0.000 0.929 221 K CB -0.456 32.083 32.500 0.066 0.000 0.720 221 K HN 0.387 nan 8.250 nan 0.000 0.453 222 D N -0.634 119.862 120.400 0.159 0.000 2.398 222 D HA 0.015 6.725 4.640 3.450 0.000 0.210 222 D C -0.329 176.089 176.300 0.197 0.000 1.094 222 D CA -0.249 53.839 54.000 0.146 0.000 0.839 222 D CB -0.142 40.719 40.800 0.102 0.000 0.963 222 D HN 0.267 nan 8.370 nan 0.000 0.506 223 W N 2.632 123.972 121.300 0.066 0.000 2.295 223 W HA 0.127 6.855 4.660 3.448 0.000 0.335 223 W C -0.184 176.374 176.519 0.066 0.000 1.351 223 W CA 0.700 58.090 57.345 0.075 0.000 1.273 223 W CB 0.493 30.014 29.460 0.101 0.000 1.214 223 W HN -0.242 nan 8.180 nan 0.000 0.563 224 D N 6.811 126.873 120.400 -0.562 0.000 2.369 224 D HA 0.049 6.759 4.640 3.450 0.000 0.212 224 D C -0.465 175.401 176.300 -0.723 0.000 1.326 224 D CA -0.433 53.232 54.000 -0.558 0.000 0.933 224 D CB 0.232 40.917 40.800 -0.191 0.000 1.516 224 D HN 0.550 nan 8.370 nan 0.000 0.557 225 I N 1.014 121.041 120.570 -0.904 0.000 3.654 225 I HA 0.271 6.512 4.170 3.450 0.000 0.337 225 I C 0.721 176.667 176.117 -0.284 0.000 1.568 225 I CA -0.489 60.485 61.300 -0.543 0.000 1.115 225 I CB 0.577 38.268 38.000 -0.516 0.000 1.300 225 I HN -0.013 nan 8.210 nan 0.000 0.471 226 T N 1.689 116.110 114.554 -0.221 0.000 2.759 226 T HA -0.167 6.253 4.350 3.450 0.000 0.269 226 T C 1.510 176.161 174.700 -0.082 0.000 1.042 226 T CA 2.266 64.302 62.100 -0.106 0.000 1.140 226 T CB -0.334 68.492 68.868 -0.069 0.000 0.864 226 T HN 0.692 nan 8.240 nan 0.000 0.455 227 D N 0.675 121.017 120.400 -0.096 0.000 2.371 227 D HA -0.054 6.656 4.640 3.450 0.000 0.221 227 D C 1.670 177.931 176.300 -0.064 0.000 0.986 227 D CA 0.583 54.540 54.000 -0.070 0.000 0.899 227 D CB 0.017 40.776 40.800 -0.069 0.000 0.902 227 D HN 0.295 nan 8.370 nan 0.000 0.530 228 K N 0.517 120.873 120.400 -0.074 0.000 2.335 228 K HA 0.139 6.530 4.320 3.450 0.000 0.195 228 K C 2.404 178.984 176.600 -0.033 0.000 1.058 228 K CA 0.071 56.326 56.287 -0.054 0.000 0.988 228 K CB 0.518 32.980 32.500 -0.062 0.000 0.880 228 K HN 0.271 nan 8.250 nan 0.000 0.513 229 I N 0.043 120.596 120.570 -0.028 0.000 2.567 229 I HA -0.173 6.067 4.170 3.450 0.000 0.257 229 I C 2.031 178.145 176.117 -0.005 0.000 1.184 229 I CA 1.322 62.621 61.300 -0.002 0.000 1.451 229 I CB -0.584 37.425 38.000 0.015 0.000 1.089 229 I HN -0.084 nan 8.210 nan 0.000 0.441 230 S N 1.741 117.431 115.700 -0.017 0.000 2.500 230 S HA 0.060 6.601 4.470 3.450 0.000 0.239 230 S C 2.022 176.610 174.600 -0.019 0.000 0.989 230 S CA 0.593 58.782 58.200 -0.019 0.000 0.951 230 S CB -0.426 62.758 63.200 -0.026 0.000 0.759 230 S HN 0.606 nan 8.310 nan 0.000 0.523 231 A N 1.122 123.931 122.820 -0.019 0.000 2.119 231 A HA 0.366 6.756 4.320 3.450 0.000 0.216 231 A C 0.947 178.521 177.584 -0.018 0.000 1.152 231 A CA 0.040 52.064 52.037 -0.022 0.000 0.708 231 A CB -0.535 18.449 19.000 -0.027 0.000 0.805 231 A HN 0.633 nan 8.150 nan 0.000 0.460 232 I N 0.067 120.632 120.570 -0.008 0.000 2.517 232 I HA 0.088 6.328 4.170 3.450 0.000 0.285 232 I C 0.891 177.003 176.117 -0.009 0.000 1.106 232 I CA 0.028 61.327 61.300 -0.002 0.000 1.402 232 I CB 1.100 39.110 38.000 0.016 0.000 1.399 232 I HN 0.007 nan 8.210 nan 0.000 0.535 233 K N 5.684 126.075 120.400 -0.016 0.000 2.374 233 K HA 0.310 6.700 4.320 3.450 0.000 0.202 233 K C 0.292 176.876 176.600 -0.026 0.000 1.040 233 K CA -0.126 56.150 56.287 -0.018 0.000 1.085 233 K CB 0.199 32.686 32.500 -0.021 0.000 0.873 233 K HN 0.605 nan 8.250 nan 0.000 0.539 234 I N -1.198 119.350 120.570 -0.037 0.000 2.945 234 I HA 0.348 6.588 4.170 3.450 0.000 0.292 234 I C -2.138 173.932 176.117 -0.078 0.000 1.093 234 I CA -2.409 58.847 61.300 -0.073 0.000 1.336 234 I CB 0.224 38.167 38.000 -0.095 0.000 1.435 234 I HN -0.206 nan 8.210 nan 0.000 0.593 235 P HA 0.160 nan 4.420 nan 0.000 0.268 235 P C -1.064 176.323 177.300 0.145 0.000 1.204 235 P CA 0.252 63.258 63.100 -0.158 0.000 0.768 235 P CB 0.642 31.844 31.700 -0.830 0.000 0.842 236 T N 3.125 117.811 114.554 0.219 0.000 2.952 236 T HA 0.488 6.908 4.350 3.450 0.000 0.305 236 T C -1.214 173.272 174.700 -0.356 0.000 1.064 236 T CA -0.403 61.707 62.100 0.017 0.000 1.008 236 T CB 0.972 69.841 68.868 0.001 0.000 1.078 236 T HN 0.123 nan 8.240 nan 0.000 0.459 237 L N 3.981 124.786 121.223 -0.696 0.000 2.325 237 L HA 0.734 7.145 4.340 3.450 0.000 0.281 237 L C -1.506 175.182 176.870 -0.304 0.000 1.004 237 L CA -0.559 53.843 54.840 -0.729 0.000 0.823 237 L CB 0.731 42.043 42.059 -1.245 0.000 1.236 237 L HN 0.642 nan 8.230 nan 0.000 0.415 238 I N 4.378 124.842 120.570 -0.176 0.000 2.378 238 I HA 0.559 6.800 4.170 3.450 0.000 0.291 238 I C 0.034 176.152 176.117 0.003 0.000 0.992 238 I CA -0.264 61.002 61.300 -0.057 0.000 1.154 238 I CB 2.007 39.994 38.000 -0.022 0.000 1.315 238 I HN 0.729 nan 8.210 nan 0.000 0.448 239 T N 3.150 117.767 114.554 0.106 0.000 2.908 239 T HA 0.853 7.273 4.350 3.450 0.000 0.290 239 T C -0.886 173.966 174.700 0.252 0.000 1.034 239 T CA -0.888 61.374 62.100 0.269 0.000 1.010 239 T CB 2.183 71.367 68.868 0.525 0.000 1.068 239 T HN 0.427 nan 8.240 nan 0.000 0.481 240 V N 0.542 120.647 119.914 0.319 0.000 3.098 240 V HA 0.755 6.945 4.120 3.450 0.000 0.294 240 V C 0.112 176.382 176.094 0.293 0.000 1.351 240 V CA -0.109 62.331 62.300 0.233 0.000 0.999 240 V CB 1.932 33.840 31.823 0.142 0.000 1.104 240 V HN 1.468 nan 8.190 nan 0.000 0.438 241 G N 2.163 111.098 108.800 0.224 0.000 2.476 241 G HA2 0.385 6.415 3.960 3.450 0.000 0.269 241 G HA3 0.385 6.415 3.960 3.450 0.000 0.269 241 G C 0.419 175.404 174.900 0.141 0.000 1.195 241 G CA 0.499 45.734 45.100 0.225 0.000 0.843 241 G HN 1.051 nan 8.290 nan 0.000 0.545 242 E N 0.254 120.508 120.200 0.090 0.000 2.058 242 E HA -0.178 6.242 4.350 3.450 0.000 0.194 242 E C 0.676 177.143 176.600 -0.222 0.000 0.997 242 E CA 1.257 57.582 56.400 -0.125 0.000 0.801 242 E CB -0.105 29.447 29.700 -0.247 0.000 0.746 242 E HN 0.646 nan 8.360 nan 0.000 0.450 243 Y N 0.850 121.209 120.300 0.099 0.000 2.532 243 Y HA 0.167 6.779 4.550 3.438 0.000 0.283 243 Y C 0.149 176.173 175.900 0.207 0.000 1.181 243 Y CA -0.525 57.658 58.100 0.139 0.000 1.256 243 Y CB 0.266 38.754 38.460 0.046 0.000 1.112 243 Y HN -0.085 nan 8.280 nan 0.000 0.521 244 D N 2.221 122.759 120.400 0.230 0.000 2.531 244 D HA -0.113 6.598 4.640 3.450 0.000 0.239 244 D C 1.153 177.534 176.300 0.135 0.000 1.144 244 D CA 0.445 54.570 54.000 0.209 0.000 0.869 244 D CB 0.883 41.800 40.800 0.195 0.000 1.160 244 D HN 0.648 nan 8.370 nan 0.000 0.484 245 E N 1.624 121.884 120.200 0.100 0.000 2.204 245 E HA -0.116 6.304 4.350 3.450 0.000 0.195 245 E C 0.493 177.122 176.600 0.047 0.000 0.990 245 E CA 0.539 56.947 56.400 0.012 0.000 0.821 245 E CB 0.114 29.878 29.700 0.105 0.000 0.750 245 E HN 0.112 nan 8.360 nan 0.000 0.477 246 V N 3.621 123.585 119.914 0.083 0.000 2.247 246 V HA 0.075 6.265 4.120 3.450 0.000 0.262 246 V C 0.419 176.588 176.094 0.124 0.000 1.096 246 V CA -0.207 62.164 62.300 0.118 0.000 0.895 246 V CB -0.094 31.837 31.823 0.181 0.000 1.141 246 V HN 0.363 nan 8.190 nan 0.000 0.478 247 T N 3.421 118.024 114.554 0.082 0.000 2.848 247 T HA 0.005 6.426 4.350 3.450 0.000 0.340 247 T C -0.779 173.962 174.700 0.069 0.000 1.091 247 T CA -0.238 61.899 62.100 0.062 0.000 1.123 247 T CB 0.568 69.458 68.868 0.036 0.000 1.042 247 T HN 0.459 nan 8.240 nan 0.000 0.544 248 P HA -0.076 nan 4.420 nan 0.000 0.220 248 P C 1.315 178.640 177.300 0.042 0.000 1.148 248 P CA 0.905 64.029 63.100 0.041 0.000 0.803 248 P CB -0.040 31.666 31.700 0.010 0.000 0.782 249 N N 0.006 118.729 118.700 0.038 0.000 2.149 249 N HA -0.085 6.725 4.740 3.450 0.000 0.188 249 N C 1.802 177.346 175.510 0.057 0.000 1.019 249 N CA 1.054 54.129 53.050 0.042 0.000 0.857 249 N CB -0.563 37.946 38.487 0.037 0.000 0.997 249 N HN 0.069 nan 8.380 nan 0.000 0.426 250 V N 1.518 121.473 119.914 0.068 0.000 2.515 250 V HA -0.130 6.060 4.120 3.450 0.000 0.250 250 V C 2.427 178.576 176.094 0.092 0.000 1.058 250 V CA 1.599 63.950 62.300 0.085 0.000 1.064 250 V CB -0.692 31.192 31.823 0.102 0.000 0.675 250 V HN 0.268 nan 8.190 nan 0.000 0.461 251 A N -0.051 122.822 122.820 0.087 0.000 1.929 251 A HA -0.177 6.213 4.320 3.450 0.000 0.216 251 A C 2.421 180.062 177.584 0.094 0.000 1.176 251 A CA 1.558 53.647 52.037 0.087 0.000 0.628 251 A CB -0.515 18.529 19.000 0.073 0.000 0.816 251 A HN 0.425 nan 8.150 nan 0.000 0.444 252 R N -0.026 120.526 120.500 0.086 0.000 2.091 252 R HA -0.117 6.293 4.340 3.450 0.000 0.238 252 R C 1.886 178.252 176.300 0.109 0.000 1.136 252 R CA 1.859 58.028 56.100 0.114 0.000 0.959 252 R CB -0.473 29.875 30.300 0.081 0.000 0.856 252 R HN 0.311 nan 8.270 nan 0.000 0.437 253 V N 1.491 121.451 119.914 0.077 0.000 2.392 253 V HA -0.279 5.911 4.120 3.450 0.000 0.249 253 V C 2.364 178.492 176.094 0.058 0.000 1.059 253 V CA 1.906 64.239 62.300 0.055 0.000 1.051 253 V CB -0.353 31.500 31.823 0.050 0.000 0.658 253 V HN 0.335 nan 8.190 nan 0.000 0.455 254 I N -0.838 119.782 120.570 0.084 0.000 2.202 254 I HA -0.256 5.984 4.170 3.450 0.000 0.242 254 I C 2.523 178.701 176.117 0.101 0.000 1.091 254 I CA 1.951 63.302 61.300 0.085 0.000 1.368 254 I CB -0.757 37.302 38.000 0.098 0.000 1.058 254 I HN 0.427 nan 8.210 nan 0.000 0.410 255 H N 1.729 120.807 119.070 0.014 0.000 2.289 255 H HA -0.221 6.412 4.556 3.462 0.000 0.296 255 H C 2.081 177.410 175.328 0.003 0.000 1.091 255 H CA 2.141 58.191 56.048 0.004 0.000 1.274 255 H CB 0.105 29.868 29.762 0.001 0.000 1.364 255 H HN 0.394 nan 8.280 nan 0.000 0.490 256 E N 0.193 120.325 120.200 -0.113 0.000 2.097 256 E HA -0.203 6.217 4.350 3.450 0.000 0.196 256 E C 2.291 178.821 176.600 -0.116 0.000 1.000 256 E CA 1.183 57.483 56.400 -0.167 0.000 0.804 256 E CB 0.019 29.679 29.700 -0.066 0.000 0.740 256 E HN 0.234 nan 8.360 nan 0.000 0.454 257 K N 0.416 120.783 120.400 -0.055 0.000 2.217 257 K HA 0.070 6.461 4.320 3.450 0.000 0.202 257 K C 0.600 177.180 176.600 -0.033 0.000 1.051 257 K CA 0.546 56.811 56.287 -0.037 0.000 0.952 257 K CB 0.272 32.763 32.500 -0.015 0.000 0.736 257 K HN 0.072 nan 8.250 nan 0.000 0.453 258 I N 1.581 122.136 120.570 -0.026 0.000 2.310 258 I HA 0.217 6.457 4.170 3.450 0.000 0.287 258 I C -0.294 175.810 176.117 -0.022 0.000 1.073 258 I CA -0.947 60.348 61.300 -0.008 0.000 1.216 258 I CB 1.045 39.059 38.000 0.024 0.000 1.415 258 I HN -0.059 nan 8.210 nan 0.000 0.480 259 A N 4.504 127.306 122.820 -0.030 0.000 2.540 259 A HA 0.418 6.808 4.320 3.450 0.000 0.239 259 A C 1.433 179.020 177.584 0.005 0.000 1.061 259 A CA 0.792 52.812 52.037 -0.029 0.000 0.758 259 A CB -0.145 18.841 19.000 -0.023 0.000 0.991 259 A HN 1.196 nan 8.150 nan 0.000 0.502 260 G N 1.306 110.119 108.800 0.021 0.000 2.179 260 G HA2 -0.208 5.822 3.960 3.450 0.000 0.260 260 G HA3 -0.208 5.822 3.960 3.450 0.000 0.260 260 G C 0.652 175.615 174.900 0.105 0.000 0.977 260 G CA 1.040 46.178 45.100 0.064 0.000 0.641 260 G HN 2.222 nan 8.290 nan 0.000 0.533 261 S N -0.008 115.759 115.700 0.111 0.000 2.592 261 S HA 0.602 7.142 4.470 3.450 0.000 0.271 261 S C -0.017 174.704 174.600 0.202 0.000 1.326 261 S CA 0.043 58.329 58.200 0.144 0.000 1.024 261 S CB 1.577 64.874 63.200 0.161 0.000 0.921 261 S HN 0.523 nan 8.310 nan 0.000 0.527 262 E N 0.584 120.808 120.200 0.040 0.000 2.191 262 E HA 0.575 6.995 4.350 3.450 0.000 0.274 262 E C -1.195 175.266 176.600 -0.232 0.000 0.948 262 E CA -0.943 55.426 56.400 -0.051 0.000 0.802 262 E CB 1.647 31.321 29.700 -0.044 0.000 1.137 262 E HN 0.494 nan 8.360 nan 0.000 0.397 263 L N 2.373 123.351 121.223 -0.408 0.000 2.356 263 L HA 0.346 6.756 4.340 3.450 0.000 0.277 263 L C -1.382 175.357 176.870 -0.219 0.000 0.996 263 L CA -0.441 54.159 54.840 -0.401 0.000 0.822 263 L CB 1.382 42.993 42.059 -0.748 0.000 1.256 263 L HN 0.589 nan 8.230 nan 0.000 0.413 264 H N 4.919 123.852 119.070 -0.228 0.000 2.589 264 H HA 0.524 7.108 4.556 3.379 0.000 0.335 264 H C -1.610 173.576 175.328 -0.237 0.000 1.019 264 H CA -0.508 55.370 56.048 -0.283 0.000 1.213 264 H CB 1.966 31.493 29.762 -0.392 0.000 1.472 264 H HN 0.484 nan 8.280 nan 0.000 0.508 265 V N 7.427 127.058 119.914 -0.471 0.000 2.318 265 V HA 0.147 6.337 4.120 3.450 0.000 0.271 265 V C -0.113 175.853 176.094 -0.214 0.000 1.030 265 V CA -0.554 61.633 62.300 -0.189 0.000 0.844 265 V CB 0.061 31.790 31.823 -0.157 0.000 1.015 265 V HN 0.501 nan 8.190 nan 0.000 0.460 266 F N 4.965 124.968 119.950 0.090 0.000 2.506 266 F HA 0.383 5.004 4.527 0.158 0.000 0.371 266 F C 1.230 177.076 175.800 0.078 0.000 1.078 266 F CA -0.312 57.777 58.000 0.148 0.000 1.195 266 F CB 0.360 39.477 39.000 0.195 0.000 1.099 266 F HN 0.350 nan 8.300 nan 0.000 0.548 267 R N 2.852 123.467 120.500 0.192 0.000 2.643 267 R HA 0.012 6.423 4.340 3.450 0.000 0.270 267 R C 0.544 176.980 176.300 0.226 0.000 1.061 267 R CA -0.028 56.157 56.100 0.142 0.000 1.107 267 R CB 0.071 30.423 30.300 0.087 0.000 0.999 267 R HN 0.768 nan 8.270 nan 0.000 0.460 268 D N -0.835 119.738 120.400 0.289 0.000 3.018 268 D HA -0.205 6.505 4.640 3.450 0.000 0.224 268 D C -0.285 176.181 176.300 0.277 0.000 1.185 268 D CA 1.036 55.244 54.000 0.346 0.000 0.858 268 D CB -1.279 39.642 40.800 0.201 0.000 1.112 268 D HN 0.423 nan 8.370 nan 0.000 0.415 269 C N -0.231 119.250 119.300 0.301 0.000 2.595 269 C HA 0.691 7.221 4.460 3.450 0.000 0.338 269 C C 1.414 176.549 174.990 0.241 0.000 1.219 269 C CA 0.106 59.246 59.018 0.204 0.000 1.811 269 C CB 2.044 29.881 27.740 0.161 0.000 2.313 269 C HN 0.487 nan 8.230 nan 0.000 0.499 270 S N 0.070 115.857 115.700 0.146 0.000 4.333 270 S HA 0.229 6.769 4.470 3.450 0.000 0.203 270 S C 1.025 175.708 174.600 0.138 0.000 1.107 270 S CA 0.173 58.477 58.200 0.172 0.000 1.753 270 S CB -0.243 63.033 63.200 0.126 0.000 1.009 270 S HN 0.809 nan 8.310 nan 0.000 0.779 271 H N 0.671 119.734 119.070 -0.012 0.000 2.329 271 H HA 0.425 7.055 4.556 3.457 0.000 0.306 271 H C 0.604 175.877 175.328 -0.091 0.000 1.062 271 H CA 1.216 57.239 56.048 -0.042 0.000 1.364 271 H CB -0.284 29.435 29.762 -0.071 0.000 1.409 271 H HN 0.300 nan 8.280 nan 0.000 0.519 272 L N 3.088 124.239 121.223 -0.120 0.000 2.480 272 L HA 0.144 6.554 4.340 3.450 0.000 0.243 272 L C 0.521 177.284 176.870 -0.178 0.000 1.315 272 L CA -0.322 54.429 54.840 -0.149 0.000 1.231 272 L CB -0.632 41.370 42.059 -0.095 0.000 1.444 272 L HN 0.382 nan 8.230 nan 0.000 0.409 276 E N 0.574 120.787 120.200 0.022 0.000 2.106 276 E HA -0.135 6.285 4.350 3.450 0.000 0.192 276 E C 0.449 177.054 176.600 0.008 0.000 0.984 276 E CA 1.354 57.763 56.400 0.016 0.000 0.806 276 E CB 0.184 29.875 29.700 -0.014 0.000 0.750 276 E HN -0.030 nan 8.360 nan 0.000 0.458 277 D N -0.538 119.828 120.400 -0.056 0.000 2.968 277 D HA 0.058 6.768 4.640 3.450 0.000 0.301 277 D C 0.548 176.829 176.300 -0.031 0.000 1.226 277 D CA -0.132 53.868 54.000 0.000 0.000 0.746 277 D CB 0.179 41.018 40.800 0.065 0.000 1.278 277 D HN -0.065 nan 8.370 nan 0.000 0.544 278 R N 0.594 121.061 120.500 -0.056 0.000 2.119 278 R HA -0.214 6.196 4.340 3.450 0.000 0.246 278 R C 1.239 177.536 176.300 -0.006 0.000 1.146 278 R CA 1.809 57.852 56.100 -0.096 0.000 0.962 278 R CB 0.395 30.627 30.300 -0.113 0.000 0.863 278 R HN 0.092 nan 8.270 nan 0.000 0.442 279 E N -1.148 119.065 120.200 0.022 0.000 2.072 279 E HA -0.017 6.403 4.350 3.450 0.000 0.190 279 E C 1.730 178.365 176.600 0.058 0.000 0.982 279 E CA 1.386 57.807 56.400 0.035 0.000 0.803 279 E CB -0.275 29.446 29.700 0.035 0.000 0.755 279 E HN 0.535 nan 8.360 nan 0.000 0.453 280 G N -0.874 107.988 108.800 0.102 0.000 2.448 280 G HA2 -0.257 5.773 3.960 3.450 0.000 0.218 280 G HA3 -0.257 5.773 3.960 3.450 0.000 0.218 280 G C 1.435 176.444 174.900 0.181 0.000 1.135 280 G CA 0.614 45.800 45.100 0.143 0.000 0.784 280 G HN 0.279 nan 8.290 nan 0.000 0.543 281 Y N 1.427 121.741 120.300 0.023 0.000 2.153 281 Y HA -0.023 6.537 4.550 3.350 0.000 0.289 281 Y C 2.568 178.444 175.900 -0.041 0.000 1.127 281 Y CA 1.976 60.034 58.100 -0.069 0.000 1.131 281 Y CB -0.387 37.884 38.460 -0.315 0.000 0.995 281 Y HN 0.243 nan 8.280 nan 0.000 0.505 282 N N -0.076 118.627 118.700 0.004 0.000 2.166 282 N HA -0.210 6.600 4.740 3.450 0.000 0.186 282 N C 1.923 177.381 175.510 -0.085 0.000 1.019 282 N CA 1.140 54.157 53.050 -0.055 0.000 0.856 282 N CB -0.170 38.317 38.487 0.000 0.000 0.993 282 N HN 0.299 nan 8.380 nan 0.000 0.426 283 K N 1.057 121.428 120.400 -0.048 0.000 2.025 283 K HA -0.134 6.256 4.320 3.450 0.000 0.207 283 K C 2.083 178.648 176.600 -0.059 0.000 1.049 283 K CA 0.846 57.110 56.287 -0.039 0.000 0.933 283 K CB -0.163 32.330 32.500 -0.012 0.000 0.714 283 K HN 0.042 nan 8.250 nan 0.000 0.438 284 L N 1.452 122.621 121.223 -0.091 0.000 2.012 284 L HA -0.191 6.219 4.340 3.450 0.000 0.210 284 L C 2.110 178.930 176.870 -0.084 0.000 1.073 284 L CA 1.462 56.231 54.840 -0.118 0.000 0.748 284 L CB -0.449 41.496 42.059 -0.189 0.000 0.891 284 L HN 0.166 nan 8.230 nan 0.000 0.431 285 L N -0.815 120.302 121.223 -0.177 0.000 2.027 285 L HA -0.172 6.238 4.340 3.450 0.000 0.206 285 L C 2.763 179.651 176.870 0.031 0.000 1.074 285 L CA 1.928 56.714 54.840 -0.089 0.000 0.745 285 L CB -1.076 40.837 42.059 -0.243 0.000 0.898 285 L HN 0.496 nan 8.230 nan 0.000 0.433 286 S N -1.491 114.188 115.700 -0.035 0.000 2.382 286 S HA -0.174 6.366 4.470 3.450 0.000 0.228 286 S C 1.686 176.275 174.600 -0.018 0.000 1.027 286 S CA 1.153 59.329 58.200 -0.040 0.000 0.991 286 S CB -0.546 62.620 63.200 -0.056 0.000 0.823 286 S HN 0.379 nan 8.310 nan 0.000 0.469 287 D N 1.063 121.470 120.400 0.011 0.000 2.097 287 D HA -0.018 6.692 4.640 3.450 0.000 0.195 287 D C 1.530 177.881 176.300 0.085 0.000 0.989 287 D CA 0.892 54.906 54.000 0.023 0.000 0.827 287 D CB -0.557 40.259 40.800 0.027 0.000 0.966 287 D HN 0.437 nan 8.370 nan 0.000 0.456 288 F N 1.353 121.318 119.950 0.024 0.000 2.095 288 F HA -0.151 6.452 4.527 3.459 0.000 0.298 288 F C 2.175 178.134 175.800 0.265 0.000 1.104 288 F CA 1.081 59.170 58.000 0.149 0.000 1.232 288 F CB -0.413 38.663 39.000 0.126 0.000 0.987 288 F HN -0.127 nan 8.300 nan 0.000 0.475 289 I N -0.580 120.036 120.570 0.076 0.000 2.142 289 I HA -0.315 5.925 4.170 3.450 0.000 0.240 289 I C 2.229 178.155 176.117 -0.318 0.000 1.078 289 I CA 0.906 62.083 61.300 -0.206 0.000 1.343 289 I CB -0.507 37.271 38.000 -0.371 0.000 1.046 289 I HN 0.131 nan 8.210 nan 0.000 0.405 290 L N 1.050 122.143 121.223 -0.216 0.000 2.046 290 L HA -0.218 6.192 4.340 3.450 0.000 0.208 290 L C 2.327 179.096 176.870 -0.168 0.000 1.077 290 L CA 1.873 56.599 54.840 -0.190 0.000 0.747 290 L CB -0.983 40.995 42.059 -0.135 0.000 0.896 290 L HN 0.335 nan 8.230 nan 0.000 0.432 291 K N -2.028 118.262 120.400 -0.184 0.000 2.555 291 K HA -0.094 6.296 4.320 3.450 0.000 0.193 291 K C 0.434 176.759 176.600 -0.459 0.000 1.032 291 K CA 1.091 57.208 56.287 -0.284 0.000 1.004 291 K CB -0.213 32.107 32.500 -0.300 0.000 0.804 291 K HN 0.363 nan 8.250 nan 0.000 0.496 292 H N 0.415 119.408 119.070 -0.129 0.000 2.562 292 H HA 0.203 6.827 4.556 3.446 0.000 0.249 292 H C -0.311 175.049 175.328 0.054 0.000 1.195 292 H CA -0.669 55.345 56.048 -0.056 0.000 0.938 292 H CB 0.383 30.060 29.762 -0.141 0.000 1.891 292 H HN 0.051 nan 8.280 nan 0.000 0.595 293 L N 0.000 121.239 121.223 0.026 0.000 2.949 293 L HA 0.000 6.410 4.340 3.450 0.000 0.249 293 L CA 0.000 54.840 54.840 0.001 0.000 0.813 293 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502