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 1iyb_1_A DATA FIRST_RESID -3 DATA SEQUENCE YVEFAQDFDF FYFVQQWPGS YcDTKQSccY PKTGKPASDF GIHGLWPNNN DATA SEQUENCE DGSYPSNcDS NSPYDQSQVS DLISRMQQNW PTLAcPSGTG SAFWSHEWEK DATA SEQUENCE HGTcAENVFD QHGYFKKALD LKNQINLLEI LQGAGIHPDG GFYSLNSIKN DATA SEQUENCE AIRSAIGYAP GIEcNVDESG NSQLYQIYIc VDGSGSNLIE cPIFPRGKcG DATA SEQUENCE SSIEFPTF 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.828 175.900 -0.119 0.000 1.272 -3 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 -3 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 -2 V N 2.691 122.572 119.914 -0.055 0.000 2.488 -2 V HA 0.231 4.351 4.120 -0.000 0.000 0.277 -2 V C 0.065 175.892 176.094 -0.445 0.000 1.046 -2 V CA -0.224 61.870 62.300 -0.343 0.000 0.986 -2 V CB 1.153 32.713 31.823 -0.439 0.000 0.989 -2 V HN 0.775 nan 8.190 nan 0.000 0.475 -1 E N 4.159 124.087 120.200 -0.454 0.000 2.174 -1 E HA 0.455 4.805 4.350 -0.000 0.000 0.282 -1 E C -1.408 174.947 176.600 -0.407 0.000 0.992 -1 E CA -0.533 55.714 56.400 -0.255 0.000 0.803 -1 E CB 0.809 30.443 29.700 -0.110 0.000 1.090 -1 E HN 0.534 nan 8.360 nan 0.000 0.396 0 F N 2.334 122.328 119.950 0.073 0.000 2.421 0 F HA 0.494 5.021 4.527 -0.000 0.000 0.337 0 F C 0.707 176.523 175.800 0.026 0.000 1.105 0 F CA -0.860 57.164 58.000 0.041 0.000 1.049 0 F CB 1.560 40.586 39.000 0.043 0.000 1.139 0 F HN 0.458 nan 8.300 nan 0.000 0.479 1 A N 2.684 125.611 122.820 0.178 0.000 2.304 1 A HA 0.342 4.662 4.320 -0.000 0.000 0.271 1 A C -0.161 177.466 177.584 0.072 0.000 1.091 1 A CA -0.667 51.419 52.037 0.082 0.000 0.812 1 A CB 0.317 19.340 19.000 0.037 0.000 1.056 1 A HN 0.798 nan 8.150 nan 0.000 0.489 2 Q N 0.228 120.029 119.800 0.002 0.000 2.330 2 Q HA 0.082 4.421 4.340 -0.000 0.000 0.279 2 Q C -0.270 175.716 176.000 -0.023 0.000 1.024 2 Q CA 0.432 56.213 55.803 -0.036 0.000 0.900 2 Q CB 0.513 29.116 28.738 -0.226 0.000 1.221 2 Q HN 0.789 nan 8.270 nan 0.000 0.396 3 D N 1.284 121.734 120.400 0.083 0.000 2.325 3 D HA 0.094 4.734 4.640 -0.000 0.000 0.225 3 D C -0.235 176.154 176.300 0.147 0.000 1.096 3 D CA -0.016 54.037 54.000 0.089 0.000 0.844 3 D CB -0.259 40.587 40.800 0.076 0.000 0.925 3 D HN 0.354 nan 8.370 nan 0.000 0.513 4 F N -2.424 117.446 119.950 -0.133 0.000 2.686 4 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 4 F C -0.262 175.416 175.800 -0.203 0.000 1.128 4 F CA -1.078 56.800 58.000 -0.203 0.000 0.946 4 F CB 1.074 39.894 39.000 -0.300 0.000 1.336 4 F HN -0.371 nan 8.300 nan 0.000 0.457 5 D N 0.602 120.833 120.400 -0.282 0.000 2.431 5 D HA 0.175 4.815 4.640 -0.000 0.000 0.235 5 D C -0.146 176.080 176.300 -0.125 0.000 0.980 5 D CA 1.575 55.432 54.000 -0.239 0.000 0.912 5 D CB 0.609 41.421 40.800 0.020 0.000 1.056 5 D HN 0.432 nan 8.370 nan 0.000 0.494 6 F N -1.384 118.525 119.950 -0.068 0.000 2.789 6 F HA 0.631 5.158 4.527 -0.000 0.000 0.319 6 F C -1.585 174.207 175.800 -0.013 0.000 1.168 6 F CA -1.580 56.408 58.000 -0.021 0.000 0.934 6 F CB 0.726 39.687 39.000 -0.065 0.000 1.375 6 F HN -0.383 nan 8.300 nan 0.000 0.480 7 F N 0.474 120.614 119.950 0.316 0.000 2.522 7 F HA 0.555 5.082 4.527 -0.000 0.000 0.324 7 F C -1.030 174.905 175.800 0.225 0.000 1.077 7 F CA -1.026 57.056 58.000 0.137 0.000 0.944 7 F CB 1.700 40.800 39.000 0.165 0.000 1.175 7 F HN 0.383 nan 8.300 nan 0.000 0.468 8 Y N 1.993 122.521 120.300 0.380 0.000 2.331 8 Y HA 0.337 4.887 4.550 -0.000 0.000 0.338 8 Y C -0.652 175.211 175.900 -0.062 0.000 0.976 8 Y CA -1.004 57.231 58.100 0.225 0.000 1.137 8 Y CB 1.285 39.866 38.460 0.201 0.000 1.172 8 Y HN 0.447 nan 8.280 nan 0.000 0.478 9 F N 5.428 125.330 119.950 -0.080 0.000 2.371 9 F HA 0.545 5.072 4.527 -0.000 0.000 0.363 9 F C -1.102 174.379 175.800 -0.532 0.000 1.122 9 F CA -1.184 56.604 58.000 -0.353 0.000 1.129 9 F CB 0.269 39.100 39.000 -0.282 0.000 1.173 9 F HN 0.091 nan 8.300 nan 0.000 0.489 10 V N 6.635 125.766 119.914 -1.306 0.000 2.398 10 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 10 V C -0.434 174.952 176.094 -1.180 0.000 1.026 10 V CA -0.679 60.773 62.300 -1.414 0.000 0.868 10 V CB 1.436 32.078 31.823 -1.968 0.000 0.982 10 V HN 0.679 nan 8.190 nan 0.000 0.443 11 Q N 3.552 122.840 119.800 -0.853 0.000 2.365 11 Q HA 0.570 4.910 4.340 -0.000 0.000 0.269 11 Q C -0.891 175.003 176.000 -0.176 0.000 1.061 11 Q CA -0.744 54.756 55.803 -0.504 0.000 0.816 11 Q CB 2.943 31.424 28.738 -0.428 0.000 1.325 11 Q HN 0.875 nan 8.270 nan 0.000 0.446 12 Q N 0.922 120.695 119.800 -0.044 0.000 2.306 12 Q HA 0.404 4.744 4.340 -0.000 0.000 0.265 12 Q C -1.207 174.850 176.000 0.095 0.000 1.022 12 Q CA -0.849 54.941 55.803 -0.020 0.000 0.853 12 Q CB 2.115 30.752 28.738 -0.168 0.000 1.327 12 Q HN 0.689 nan 8.270 nan 0.000 0.449 13 W N 5.483 126.694 121.300 -0.148 0.000 2.308 13 W HA 0.218 4.878 4.660 -0.000 0.000 0.311 13 W C -2.192 174.179 176.519 -0.246 0.000 1.088 13 W CA -2.658 54.418 57.345 -0.448 0.000 1.309 13 W CB 1.325 30.547 29.460 -0.396 0.000 1.229 13 W HN 0.697 nan 8.180 nan 0.000 0.427 14 P HA -0.190 nan 4.420 nan 0.000 0.218 14 P C 1.589 178.255 177.300 -1.057 0.000 1.148 14 P CA 2.334 64.693 63.100 -1.234 0.000 0.822 14 P CB -0.032 30.486 31.700 -1.971 0.000 0.784 15 G N -0.319 107.639 108.800 -1.402 0.000 2.448 15 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 15 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 15 G C 1.610 176.569 174.900 0.098 0.000 1.127 15 G CA 0.647 45.592 45.100 -0.258 0.000 0.766 15 G HN 0.275 nan 8.290 nan 0.000 0.552 16 S N -1.396 114.407 115.700 0.171 0.000 2.503 16 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 16 S C 1.627 176.294 174.600 0.111 0.000 0.999 16 S CA -0.229 58.124 58.200 0.255 0.000 0.914 16 S CB -0.077 63.397 63.200 0.456 0.000 0.782 16 S HN 0.516 nan 8.310 nan 0.000 0.520 17 Y N 0.576 120.889 120.300 0.022 0.000 2.420 17 Y HA 0.055 4.605 4.550 -0.000 0.000 0.292 17 Y C 1.775 177.653 175.900 -0.037 0.000 1.119 17 Y CA 0.588 58.687 58.100 -0.002 0.000 1.229 17 Y CB 0.010 38.491 38.460 0.036 0.000 1.026 17 Y HN 0.228 nan 8.280 nan 0.000 0.554 18 c N 1.155 119.826 118.600 0.118 0.000 2.791 18 c HA 0.124 4.694 4.570 -0.000 0.000 0.270 18 c C 0.965 175.086 174.090 0.052 0.000 1.257 18 c CA 0.540 56.936 56.329 0.113 0.000 1.699 18 c CB -0.998 41.689 42.510 0.295 0.000 1.904 18 c HN 0.663 nan 8.230 nan 0.000 0.603 19 D N 0.382 120.796 120.400 0.025 0.000 2.593 19 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 19 D C 0.631 176.915 176.300 -0.026 0.000 1.257 19 D CA 0.147 54.159 54.000 0.021 0.000 0.828 19 D CB -0.409 40.433 40.800 0.069 0.000 1.049 19 D HN 0.455 nan 8.370 nan 0.000 0.490 20 T N -2.695 111.808 114.554 -0.084 0.000 2.888 20 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 20 T C 1.132 175.780 174.700 -0.087 0.000 1.013 20 T CA -0.680 61.358 62.100 -0.104 0.000 0.938 20 T CB 1.629 70.389 68.868 -0.179 0.000 1.298 20 T HN -0.152 nan 8.240 nan 0.000 0.580 21 K N 0.039 120.390 120.400 -0.082 0.000 2.365 21 K HA 0.043 4.362 4.320 -0.000 0.000 0.199 21 K C 1.006 177.559 176.600 -0.079 0.000 1.045 21 K CA 0.703 56.951 56.287 -0.065 0.000 0.962 21 K CB -0.015 32.453 32.500 -0.052 0.000 0.759 21 K HN 0.555 nan 8.250 nan 0.000 0.469 22 Q N 0.914 120.647 119.800 -0.112 0.000 2.260 22 Q HA 0.127 4.466 4.340 -0.000 0.000 0.238 22 Q C -0.089 175.835 176.000 -0.125 0.000 0.948 22 Q CA -0.509 55.221 55.803 -0.121 0.000 0.895 22 Q CB 1.477 30.119 28.738 -0.160 0.000 1.218 22 Q HN 0.072 nan 8.270 nan 0.000 0.470 23 S N -0.188 115.451 115.700 -0.102 0.000 2.610 23 S HA 0.542 5.012 4.470 -0.000 0.000 0.273 23 S C -0.068 174.484 174.600 -0.079 0.000 1.274 23 S CA -0.922 57.226 58.200 -0.086 0.000 1.023 23 S CB 0.912 64.071 63.200 -0.069 0.000 0.962 23 S HN 0.775 nan 8.310 nan 0.000 0.523 24 c N 0.988 119.559 118.600 -0.047 0.000 2.802 24 c HA 0.892 5.462 4.570 -0.000 0.000 0.307 24 c C -0.552 173.522 174.090 -0.027 0.000 1.222 24 c CA -0.694 55.663 56.329 0.047 0.000 1.580 24 c CB 0.367 42.969 42.510 0.153 0.000 2.119 24 c HN 0.996 nan 8.230 nan 0.000 0.479 25 c N 3.043 121.647 118.600 0.006 0.000 2.547 25 c HA 0.684 5.254 4.570 -0.000 0.000 0.313 25 c C -0.833 173.296 174.090 0.066 0.000 1.191 25 c CA -0.405 55.887 56.329 -0.062 0.000 1.474 25 c CB 0.724 43.209 42.510 -0.041 0.000 2.081 25 c HN 0.889 nan 8.230 nan 0.000 0.476 26 Y N 2.229 122.548 120.300 0.032 0.000 2.379 26 Y HA 0.298 4.848 4.550 -0.000 0.000 0.337 26 Y C -1.642 174.265 175.900 0.011 0.000 1.238 26 Y CA -2.134 55.990 58.100 0.039 0.000 1.405 26 Y CB -0.328 38.157 38.460 0.041 0.000 1.310 26 Y HN 0.462 nan 8.280 nan 0.000 0.569 27 P HA 0.047 nan 4.420 nan 0.000 0.270 27 P C 0.380 177.732 177.300 0.086 0.000 1.227 27 P CA -0.063 63.089 63.100 0.086 0.000 0.788 27 P CB 0.715 32.460 31.700 0.074 0.000 0.926 28 K N 0.062 120.491 120.400 0.048 0.000 2.152 28 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 28 K C 1.579 178.210 176.600 0.051 0.000 1.048 28 K CA 2.085 58.398 56.287 0.043 0.000 0.933 28 K CB -0.856 31.658 32.500 0.024 0.000 0.721 28 K HN 0.634 nan 8.250 nan 0.000 0.447 29 T N -1.958 112.629 114.554 0.054 0.000 3.118 29 T HA 0.204 4.554 4.350 -0.000 0.000 0.260 29 T C 0.892 175.618 174.700 0.044 0.000 1.139 29 T CA 0.237 62.366 62.100 0.048 0.000 1.085 29 T CB 0.144 69.044 68.868 0.053 0.000 0.934 29 T HN 0.383 nan 8.240 nan 0.000 0.518 30 G N 0.925 109.762 108.800 0.061 0.000 2.384 30 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.668 30 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.668 30 G C -1.042 173.826 174.900 -0.053 0.000 1.280 30 G CA -0.744 44.382 45.100 0.043 0.000 0.992 30 G HN 0.458 nan 8.290 nan 0.000 0.512 31 K N 1.015 121.267 120.400 -0.248 0.000 2.453 31 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 31 K C -1.747 174.668 176.600 -0.308 0.000 1.045 31 K CA -0.588 55.272 56.287 -0.713 0.000 1.059 31 K CB 0.072 32.095 32.500 -0.795 0.000 0.901 31 K HN 0.249 nan 8.250 nan 0.000 0.475 32 P HA 0.006 nan 4.420 nan 0.000 0.272 32 P C -1.138 176.188 177.300 0.044 0.000 1.240 32 P CA -0.336 62.758 63.100 -0.011 0.000 0.791 32 P CB 0.671 32.374 31.700 0.006 0.000 0.978 33 A N 1.217 124.059 122.820 0.037 0.000 2.466 33 A HA 0.125 4.444 4.320 -0.000 0.000 0.238 33 A C 0.601 178.237 177.584 0.086 0.000 1.074 33 A CA 0.175 52.244 52.037 0.053 0.000 0.774 33 A CB -0.460 18.573 19.000 0.055 0.000 1.015 33 A HN 0.448 nan 8.150 nan 0.000 0.498 34 S N 2.210 117.987 115.700 0.128 0.000 4.175 34 S HA 0.192 4.662 4.470 -0.000 0.000 0.193 34 S C -0.495 174.224 174.600 0.197 0.000 1.373 34 S CA -0.111 58.190 58.200 0.168 0.000 0.908 34 S CB -0.906 62.432 63.200 0.230 0.000 1.547 34 S HN 0.661 nan 8.310 nan 0.000 0.440 35 D N 0.195 120.649 120.400 0.089 0.000 2.559 35 D HA 0.362 5.002 4.640 -0.000 0.000 0.250 35 D C -0.246 176.174 176.300 0.199 0.000 1.135 35 D CA -0.686 53.492 54.000 0.297 0.000 0.955 35 D CB 0.650 41.584 40.800 0.222 0.000 1.442 35 D HN 0.119 nan 8.370 nan 0.000 0.471 36 F N 0.666 120.807 119.950 0.318 0.000 2.496 36 F HA 0.418 4.945 4.527 -0.000 0.000 0.344 36 F C 1.485 177.286 175.800 0.002 0.000 1.155 36 F CA 0.607 58.724 58.000 0.196 0.000 1.302 36 F CB 0.734 39.821 39.000 0.145 0.000 1.159 36 F HN 0.208 nan 8.300 nan 0.000 0.595 37 G N 2.106 110.954 108.800 0.081 0.000 2.498 37 G HA2 0.616 4.576 3.960 -0.000 0.000 0.312 37 G HA3 0.616 4.576 3.960 -0.000 0.000 0.312 37 G C -0.984 173.836 174.900 -0.134 0.000 1.230 37 G CA -0.939 44.156 45.100 -0.008 0.000 0.968 37 G HN 0.560 nan 8.290 nan 0.000 0.481 38 I N 0.521 120.915 120.570 -0.293 0.000 2.648 38 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 38 I C 1.286 177.009 176.117 -0.657 0.000 1.153 38 I CA 0.072 60.941 61.300 -0.718 0.000 1.426 38 I CB 1.115 38.359 38.000 -1.260 0.000 1.381 38 I HN 0.860 nan 8.210 nan 0.000 0.571 39 H N 4.459 123.134 119.070 -0.659 0.000 2.368 39 H HA 0.353 4.909 4.556 -0.000 0.000 0.311 39 H C 0.724 175.933 175.328 -0.197 0.000 1.042 39 H CA 0.409 56.348 56.048 -0.181 0.000 1.377 39 H CB 0.886 30.543 29.762 -0.177 0.000 1.473 39 H HN 0.701 nan 8.280 nan 0.000 0.593 40 G N 0.255 108.791 108.800 -0.441 0.000 2.356 40 G HA2 0.322 4.282 3.960 -0.000 0.000 0.294 40 G HA3 0.322 4.282 3.960 -0.000 0.000 0.294 40 G C -2.350 172.222 174.900 -0.546 0.000 1.423 40 G CA -0.705 44.258 45.100 -0.228 0.000 0.806 40 G HN 0.210 nan 8.290 nan 0.000 0.527 41 L N 0.770 121.933 121.223 -0.101 0.000 2.295 41 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 41 L C -1.373 175.706 176.870 0.349 0.000 1.018 41 L CA -1.208 53.609 54.840 -0.038 0.000 0.841 41 L CB 0.502 42.389 42.059 -0.286 0.000 1.218 41 L HN 0.494 nan 8.230 nan 0.000 0.424 42 W N 6.432 127.730 121.300 -0.003 0.000 2.294 42 W HA 0.474 5.134 4.660 -0.000 0.000 0.314 42 W C -2.346 174.140 176.519 -0.054 0.000 1.044 42 W CA -3.326 53.925 57.345 -0.157 0.000 1.284 42 W CB 0.634 29.828 29.460 -0.443 0.000 1.231 42 W HN 0.409 nan 8.180 nan 0.000 0.419 43 P HA 0.047 nan 4.420 nan 0.000 0.268 43 P C -0.117 177.041 177.300 -0.237 0.000 1.204 43 P CA 0.488 63.290 63.100 -0.496 0.000 0.768 43 P CB 0.707 31.874 31.700 -0.889 0.000 0.842 44 N N 1.488 119.916 118.700 -0.454 0.000 2.525 44 N HA 0.372 5.111 4.740 -0.000 0.000 0.270 44 N C -1.262 173.891 175.510 -0.595 0.000 1.321 44 N CA -0.761 51.981 53.050 -0.513 0.000 0.797 44 N CB 1.451 39.368 38.487 -0.949 0.000 1.529 44 N HN 0.259 nan 8.380 nan 0.000 0.491 45 N N -0.103 118.440 118.700 -0.261 0.000 2.430 45 N HA 0.318 5.058 4.740 -0.000 0.000 0.298 45 N C 0.112 175.690 175.510 0.113 0.000 1.130 45 N CA -0.775 52.226 53.050 -0.081 0.000 0.894 45 N CB 0.891 39.380 38.487 0.004 0.000 1.209 45 N HN 0.474 nan 8.380 nan 0.000 0.503 46 N N 0.990 119.808 118.700 0.197 0.000 2.272 46 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 46 N C 0.556 176.164 175.510 0.164 0.000 1.014 46 N CA 1.103 54.301 53.050 0.248 0.000 0.870 46 N CB -0.255 38.309 38.487 0.128 0.000 0.975 46 N HN 0.671 nan 8.380 nan 0.000 0.433 47 D N -1.213 119.256 120.400 0.116 0.000 2.349 47 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 47 D C 1.287 177.660 176.300 0.122 0.000 1.029 47 D CA 0.686 54.743 54.000 0.095 0.000 0.879 47 D CB -0.212 40.624 40.800 0.059 0.000 0.906 47 D HN 0.255 nan 8.370 nan 0.000 0.528 48 G N -0.016 108.889 108.800 0.175 0.000 2.279 48 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.223 48 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.223 48 G C 0.540 175.583 174.900 0.238 0.000 1.015 48 G CA 0.319 45.555 45.100 0.226 0.000 0.621 48 G HN 0.843 nan 8.290 nan 0.000 0.506 49 S N 0.196 115.978 115.700 0.137 0.000 2.617 49 S HA 0.717 5.187 4.470 -0.000 0.000 0.259 49 S C -0.200 174.479 174.600 0.131 0.000 1.301 49 S CA 0.551 58.784 58.200 0.055 0.000 0.984 49 S CB 1.175 64.355 63.200 -0.035 0.000 0.954 49 S HN 1.911 nan 8.310 nan 0.000 0.572 50 Y N -2.641 117.665 120.300 0.009 0.000 2.558 50 Y HA 0.744 5.293 4.550 -0.000 0.000 0.333 50 Y C -3.185 172.691 175.900 -0.040 0.000 1.125 50 Y CA -2.438 55.650 58.100 -0.020 0.000 1.039 50 Y CB 0.277 38.750 38.460 0.021 0.000 1.331 50 Y HN 0.594 nan 8.280 nan 0.000 0.456 51 P HA 0.499 nan 4.420 nan 0.000 0.281 51 P C -0.994 176.320 177.300 0.024 0.000 1.249 51 P CA -0.414 62.679 63.100 -0.012 0.000 0.810 51 P CB 1.886 33.576 31.700 -0.017 0.000 1.008 52 S N -0.543 115.109 115.700 -0.079 0.000 2.537 52 S HA 0.383 4.852 4.470 -0.000 0.000 0.270 52 S C -0.724 173.766 174.600 -0.184 0.000 1.142 52 S CA -0.948 57.161 58.200 -0.152 0.000 0.870 52 S CB 0.392 63.527 63.200 -0.108 0.000 1.112 52 S HN 0.505 nan 8.310 nan 0.000 0.466 53 N N -0.032 118.517 118.700 -0.253 0.000 2.671 53 N HA -0.157 4.583 4.740 -0.000 0.000 0.261 53 N C 0.362 175.770 175.510 -0.171 0.000 1.053 53 N CA 0.662 53.585 53.050 -0.212 0.000 0.732 53 N CB -1.951 36.447 38.487 -0.148 0.000 0.887 53 N HN 0.690 nan 8.380 nan 0.000 0.546 54 c N -0.670 117.809 118.600 -0.200 0.000 2.539 54 c HA 0.067 4.636 4.570 -0.000 0.000 0.268 54 c C 0.985 174.995 174.090 -0.133 0.000 1.395 54 c CA 0.149 56.383 56.329 -0.158 0.000 1.757 54 c CB -0.627 41.784 42.510 -0.164 0.000 1.851 54 c HN 0.608 nan 8.230 nan 0.000 0.545 55 D N -0.551 119.770 120.400 -0.132 0.000 2.319 55 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 55 D C 0.839 177.120 176.300 -0.032 0.000 1.353 55 D CA 0.149 54.104 54.000 -0.074 0.000 0.992 55 D CB 0.982 41.751 40.800 -0.051 0.000 1.368 55 D HN 0.207 nan 8.370 nan 0.000 0.564 56 S N 2.365 118.051 115.700 -0.023 0.000 2.469 56 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 56 S C 1.012 175.634 174.600 0.035 0.000 0.998 56 S CA 0.511 58.714 58.200 0.005 0.000 0.957 56 S CB 0.027 63.225 63.200 -0.003 0.000 0.764 56 S HN 0.378 nan 8.310 nan 0.000 0.514 57 N N 1.191 119.912 118.700 0.036 0.000 2.276 57 N HA 0.158 4.898 4.740 -0.000 0.000 0.212 57 N C -0.220 175.343 175.510 0.089 0.000 1.127 57 N CA 0.184 53.265 53.050 0.051 0.000 0.834 57 N CB 0.854 39.359 38.487 0.031 0.000 1.014 57 N HN 0.393 nan 8.380 nan 0.000 0.491 58 S N 1.873 117.655 115.700 0.137 0.000 2.139 58 S HA 0.264 4.733 4.470 -0.000 0.000 0.183 58 S C -2.672 172.152 174.600 0.374 0.000 1.473 58 S CA -1.327 57.021 58.200 0.248 0.000 1.263 58 S CB 0.293 63.685 63.200 0.321 0.000 1.170 58 S HN 0.005 nan 8.310 nan 0.000 0.430 59 P HA 0.077 nan 4.420 nan 0.000 0.272 59 P C -0.418 177.064 177.300 0.302 0.000 1.223 59 P CA -0.355 62.913 63.100 0.280 0.000 0.784 59 P CB 0.350 32.148 31.700 0.163 0.000 0.923 60 Y N 1.788 122.240 120.300 0.254 0.000 2.712 60 Y HA 0.078 4.628 4.550 -0.000 0.000 0.333 60 Y C 0.097 175.988 175.900 -0.016 0.000 1.225 60 Y CA 0.530 58.687 58.100 0.096 0.000 1.499 60 Y CB -0.045 38.540 38.460 0.208 0.000 1.288 60 Y HN 0.270 nan 8.280 nan 0.000 0.575 61 D N 5.484 125.451 120.400 -0.722 0.000 2.375 61 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 61 D C 0.494 176.297 176.300 -0.828 0.000 1.235 61 D CA -0.335 53.310 54.000 -0.592 0.000 0.924 61 D CB 0.979 41.584 40.800 -0.324 0.000 1.143 61 D HN 0.829 nan 8.370 nan 0.000 0.529 62 Q N 1.688 120.923 119.800 -0.942 0.000 2.234 62 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 62 Q C 1.456 177.249 176.000 -0.345 0.000 0.980 62 Q CA 1.918 57.330 55.803 -0.651 0.000 0.869 62 Q CB 0.241 28.825 28.738 -0.255 0.000 0.912 62 Q HN 0.478 nan 8.270 nan 0.000 0.436 63 S N -0.487 115.053 115.700 -0.267 0.000 2.419 63 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 63 S C 1.577 176.081 174.600 -0.160 0.000 1.016 63 S CA 1.150 59.249 58.200 -0.169 0.000 0.974 63 S CB -0.208 62.915 63.200 -0.129 0.000 0.786 63 S HN 0.515 nan 8.310 nan 0.000 0.492 64 Q N 0.677 120.353 119.800 -0.207 0.000 2.435 64 Q HA 0.090 4.430 4.340 -0.000 0.000 0.207 64 Q C 1.298 177.261 176.000 -0.062 0.000 0.956 64 Q CA 1.150 56.867 55.803 -0.144 0.000 0.917 64 Q CB -0.004 28.628 28.738 -0.177 0.000 0.997 64 Q HN 0.764 nan 8.270 nan 0.000 0.497 65 V N -3.378 116.450 119.914 -0.144 0.000 3.078 65 V HA 0.174 4.294 4.120 -0.000 0.000 0.344 65 V C 1.560 177.571 176.094 -0.139 0.000 1.409 65 V CA 0.279 62.508 62.300 -0.119 0.000 1.146 65 V CB 0.231 31.845 31.823 -0.349 0.000 1.126 65 V HN 0.155 nan 8.190 nan 0.000 0.513 66 S N 1.797 117.437 115.700 -0.100 0.000 2.402 66 S HA -0.296 4.173 4.470 -0.000 0.000 0.233 66 S C 1.564 176.129 174.600 -0.058 0.000 1.030 66 S CA 1.916 60.066 58.200 -0.083 0.000 1.003 66 S CB -0.729 62.433 63.200 -0.063 0.000 0.813 66 S HN 0.859 nan 8.310 nan 0.000 0.477 67 D N 1.329 121.717 120.400 -0.019 0.000 2.363 67 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 67 D C 1.552 177.839 176.300 -0.021 0.000 0.994 67 D CA 0.434 54.435 54.000 0.002 0.000 0.890 67 D CB -0.227 40.602 40.800 0.050 0.000 0.906 67 D HN 0.501 nan 8.370 nan 0.000 0.530 68 L N -0.169 121.005 121.223 -0.082 0.000 2.731 68 L HA 0.115 4.455 4.340 -0.000 0.000 0.240 68 L C 2.155 178.902 176.870 -0.204 0.000 1.120 68 L CA -0.336 54.417 54.840 -0.145 0.000 0.913 68 L CB 0.215 42.141 42.059 -0.222 0.000 1.213 68 L HN -0.144 nan 8.230 nan 0.000 0.515 69 I N 0.882 121.330 120.570 -0.203 0.000 2.151 69 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 69 I C 2.828 178.873 176.117 -0.121 0.000 1.080 69 I CA 2.140 63.306 61.300 -0.222 0.000 1.339 69 I CB -1.124 36.813 38.000 -0.106 0.000 1.039 69 I HN 0.375 nan 8.210 nan 0.000 0.409 70 S N 1.096 116.763 115.700 -0.055 0.000 2.383 70 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 70 S C 2.109 176.706 174.600 -0.006 0.000 1.030 70 S CA 0.977 59.173 58.200 -0.008 0.000 1.002 70 S CB -0.532 62.668 63.200 -0.000 0.000 0.829 70 S HN 0.433 nan 8.310 nan 0.000 0.467 71 R N 0.446 120.924 120.500 -0.037 0.000 2.115 71 R HA 0.217 4.557 4.340 -0.000 0.000 0.226 71 R C 2.488 178.785 176.300 -0.004 0.000 1.100 71 R CA 1.515 57.605 56.100 -0.017 0.000 0.980 71 R CB -0.407 29.873 30.300 -0.033 0.000 0.875 71 R HN 0.454 nan 8.270 nan 0.000 0.445 72 M N 0.224 119.760 119.600 -0.107 0.000 2.254 72 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 72 M C 2.067 178.431 176.300 0.108 0.000 1.066 72 M CA 1.596 56.795 55.300 -0.168 0.000 1.123 72 M CB -0.001 32.083 32.600 -0.861 0.000 1.388 72 M HN 0.118 nan 8.290 nan 0.000 0.425 73 Q N -0.217 119.665 119.800 0.136 0.000 2.124 73 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 73 Q C 2.152 178.296 176.000 0.239 0.000 0.977 73 Q CA 1.041 57.032 55.803 0.312 0.000 0.850 73 Q CB 0.049 28.921 28.738 0.223 0.000 0.901 73 Q HN 0.468 nan 8.270 nan 0.000 0.429 74 Q N -0.099 119.795 119.800 0.157 0.000 2.163 74 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 74 Q C 0.938 177.023 176.000 0.143 0.000 0.954 74 Q CA 1.126 57.005 55.803 0.126 0.000 0.851 74 Q CB 0.080 28.867 28.738 0.082 0.000 0.928 74 Q HN 0.396 nan 8.270 nan 0.000 0.459 75 N N -1.453 117.347 118.700 0.167 0.000 2.282 75 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 75 N C -0.166 175.490 175.510 0.243 0.000 1.099 75 N CA -0.015 53.131 53.050 0.160 0.000 0.878 75 N CB 0.558 39.108 38.487 0.105 0.000 0.993 75 N HN 0.123 nan 8.380 nan 0.000 0.481 76 W N 3.273 124.679 121.300 0.176 0.000 1.380 76 W HA 0.381 5.041 4.660 -0.000 0.000 0.298 76 W C -2.962 173.862 176.519 0.507 0.000 0.837 76 W CA -2.139 55.389 57.345 0.304 0.000 2.343 76 W CB 0.174 29.796 29.460 0.270 0.000 2.070 76 W HN -0.109 nan 8.180 nan 0.000 0.500 77 P HA 0.089 nan 4.420 nan 0.000 0.274 77 P C -0.057 177.458 177.300 0.358 0.000 1.231 77 P CA 0.364 63.698 63.100 0.389 0.000 0.790 77 P CB 1.863 33.676 31.700 0.189 0.000 0.951 78 T N 1.576 116.222 114.554 0.153 0.000 2.829 78 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 78 T C 0.675 175.278 174.700 -0.161 0.000 0.990 78 T CA -0.621 61.417 62.100 -0.103 0.000 1.028 78 T CB -0.167 68.593 68.868 -0.179 0.000 0.951 78 T HN 0.252 nan 8.240 nan 0.000 0.460 79 L N 3.386 124.408 121.223 -0.335 0.000 3.014 79 L HA 0.467 4.807 4.340 -0.000 0.000 0.263 79 L C 1.115 177.966 176.870 -0.032 0.000 1.207 79 L CA -0.565 54.177 54.840 -0.164 0.000 1.017 79 L CB -0.015 41.879 42.059 -0.275 0.000 1.360 79 L HN 0.656 nan 8.230 nan 0.000 0.560 80 A N -0.339 122.404 122.820 -0.128 0.000 2.304 80 A HA 0.482 4.801 4.320 -0.000 0.000 0.271 80 A C -0.200 177.366 177.584 -0.031 0.000 1.091 80 A CA -0.228 51.788 52.037 -0.036 0.000 0.812 80 A CB 0.506 19.431 19.000 -0.126 0.000 1.056 80 A HN 0.270 nan 8.150 nan 0.000 0.489 81 c N 2.148 120.736 118.600 -0.020 0.000 2.366 81 c HA 0.698 5.268 4.570 -0.000 0.000 0.345 81 c C -1.285 172.782 174.090 -0.037 0.000 1.209 81 c CA -0.624 55.686 56.329 -0.031 0.000 2.050 81 c CB 0.473 42.963 42.510 -0.033 0.000 2.359 81 c HN 0.878 nan 8.230 nan 0.000 0.527 82 P HA 0.246 nan 4.420 nan 0.000 0.276 82 P C -0.593 176.687 177.300 -0.033 0.000 1.261 82 P CA -0.182 62.898 63.100 -0.033 0.000 0.800 82 P CB 0.414 32.097 31.700 -0.028 0.000 1.066 83 S N -0.460 115.226 115.700 -0.023 0.000 2.702 83 S HA 0.310 4.780 4.470 -0.000 0.000 0.314 83 S C 0.742 175.328 174.600 -0.024 0.000 1.244 83 S CA 0.410 58.605 58.200 -0.009 0.000 1.058 83 S CB -0.411 62.795 63.200 0.010 0.000 0.783 83 S HN 0.777 nan 8.310 nan 0.000 0.503 84 G N 1.384 110.160 108.800 -0.040 0.000 0.000 84 G HA2 0.527 4.486 3.960 -0.000 0.000 0.000 84 G HA3 0.527 4.486 3.960 -0.000 0.000 0.000 84 G C 0.864 175.715 174.900 -0.082 0.000 0.000 84 G CA -0.141 44.916 45.100 -0.072 0.000 0.000 84 G HN 0.610 nan 8.290 nan 0.000 0.000 85 T N -4.205 110.274 114.554 -0.125 0.000 3.035 85 T HA 0.368 4.718 4.350 -0.000 0.000 0.259 85 T C 1.735 176.239 174.700 -0.326 0.000 1.078 85 T CA 1.334 63.357 62.100 -0.129 0.000 1.132 85 T CB 0.204 69.020 68.868 -0.087 0.000 0.900 85 T HN 2.129 nan 8.240 nan 0.000 0.480 86 G N 0.191 108.658 108.800 -0.556 0.000 2.316 86 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.203 86 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.203 86 G C 1.285 175.170 174.900 -1.692 0.000 0.999 86 G CA 0.479 44.865 45.100 -1.190 0.000 0.649 86 G HN 0.451 nan 8.290 nan 0.000 0.489 87 S N 0.948 116.069 115.700 -0.965 0.000 2.374 87 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 87 S C 2.735 177.164 174.600 -0.285 0.000 1.037 87 S CA 2.299 60.267 58.200 -0.388 0.000 1.024 87 S CB -0.388 62.801 63.200 -0.018 0.000 0.861 87 S HN 1.441 nan 8.310 nan 0.000 0.456 88 A N 0.815 123.503 122.820 -0.220 0.000 1.930 88 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 88 A C 1.880 179.465 177.584 0.001 0.000 1.175 88 A CA 1.202 53.190 52.037 -0.081 0.000 0.627 88 A CB -0.684 18.281 19.000 -0.058 0.000 0.815 88 A HN 0.483 nan 8.150 nan 0.000 0.443 89 F N -0.200 119.566 119.950 -0.306 0.000 2.113 89 F HA -0.096 4.430 4.527 -0.000 0.000 0.297 89 F C 1.999 177.776 175.800 -0.039 0.000 1.103 89 F CA 0.628 58.534 58.000 -0.157 0.000 1.248 89 F CB -0.731 38.113 39.000 -0.260 0.000 0.999 89 F HN 0.420 nan 8.300 nan 0.000 0.475 90 W N 0.006 121.142 121.300 -0.273 0.000 2.358 90 W HA -0.119 4.540 4.660 -0.000 0.000 0.303 90 W C 2.938 179.172 176.519 -0.475 0.000 1.208 90 W CA 1.287 58.300 57.345 -0.552 0.000 1.274 90 W CB -1.935 27.090 29.460 -0.724 0.000 1.138 90 W HN 0.128 nan 8.180 nan 0.000 0.515 91 S N -0.560 114.835 115.700 -0.508 0.000 2.368 91 S HA -0.272 4.197 4.470 -0.000 0.000 0.225 91 S C 1.860 176.491 174.600 0.051 0.000 1.030 91 S CA 1.995 59.907 58.200 -0.481 0.000 0.999 91 S CB -0.562 62.513 63.200 -0.209 0.000 0.844 91 S HN 0.357 nan 8.310 nan 0.000 0.459 92 H N 1.151 120.252 119.070 0.051 0.000 2.352 92 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 92 H C 2.122 177.548 175.328 0.163 0.000 1.097 92 H CA 2.199 58.324 56.048 0.129 0.000 1.311 92 H CB -0.242 29.646 29.762 0.211 0.000 1.377 92 H HN 0.338 nan 8.280 nan 0.000 0.504 93 E N -0.022 120.284 120.200 0.176 0.000 2.106 93 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 93 E C 2.226 178.896 176.600 0.116 0.000 0.984 93 E CA 0.869 57.419 56.400 0.250 0.000 0.806 93 E CB -0.658 29.352 29.700 0.516 0.000 0.750 93 E HN 0.701 nan 8.360 nan 0.000 0.458 94 W N 2.049 123.351 121.300 0.004 0.000 2.379 94 W HA -0.146 4.514 4.660 -0.000 0.000 0.307 94 W C 1.487 177.925 176.519 -0.136 0.000 1.200 94 W CA 1.300 58.569 57.345 -0.128 0.000 1.297 94 W CB 0.016 29.595 29.460 0.199 0.000 1.140 94 W HN 0.062 nan 8.180 nan 0.000 0.507 95 E N 0.384 120.446 120.200 -0.229 0.000 2.106 95 E HA -0.253 4.096 4.350 -0.000 0.000 0.192 95 E C 2.146 178.492 176.600 -0.423 0.000 0.984 95 E CA 1.390 57.604 56.400 -0.311 0.000 0.806 95 E CB -0.320 29.367 29.700 -0.021 0.000 0.750 95 E HN 0.247 nan 8.360 nan 0.000 0.458 96 K N -0.205 119.906 120.400 -0.482 0.000 2.137 96 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 96 K C 1.802 177.976 176.600 -0.709 0.000 1.052 96 K CA 1.006 56.923 56.287 -0.618 0.000 0.961 96 K CB 0.263 32.245 32.500 -0.864 0.000 0.741 96 K HN 0.163 nan 8.250 nan 0.000 0.452 97 H N -1.793 117.040 119.070 -0.395 0.000 2.426 97 H HA 0.154 4.709 4.556 -0.000 0.000 0.286 97 H C 2.006 177.034 175.328 -0.499 0.000 0.990 97 H CA 0.866 56.721 56.048 -0.320 0.000 1.237 97 H CB -0.207 29.510 29.762 -0.074 0.000 1.466 97 H HN 0.321 nan 8.280 nan 0.000 0.525 98 G N 1.311 109.647 108.800 -0.772 0.000 2.469 98 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 98 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 98 G C 1.867 175.940 174.900 -1.378 0.000 1.150 98 G CA 2.271 46.501 45.100 -1.451 0.000 0.763 98 G HN 0.524 nan 8.290 nan 0.000 0.561 99 T N -1.728 111.944 114.554 -1.470 0.000 2.897 99 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 99 T C 2.066 176.506 174.700 -0.433 0.000 1.084 99 T CA 1.403 62.972 62.100 -0.885 0.000 1.123 99 T CB -0.793 67.698 68.868 -0.628 0.000 0.865 99 T HN 0.234 nan 8.240 nan 0.000 0.496 100 c N 1.413 119.773 118.600 -0.401 0.000 2.576 100 c HA 0.679 5.249 4.570 -0.000 0.000 0.267 100 c C 2.313 176.252 174.090 -0.252 0.000 1.364 100 c CA -0.161 56.013 56.329 -0.257 0.000 1.723 100 c CB -1.677 40.689 42.510 -0.241 0.000 1.778 100 c HN 0.758 nan 8.230 nan 0.000 0.572 101 A N -0.387 122.304 122.820 -0.215 0.000 2.605 101 A HA 0.245 4.565 4.320 -0.000 0.000 0.292 101 A C 1.345 179.036 177.584 0.179 0.000 1.055 101 A CA -0.147 51.871 52.037 -0.032 0.000 0.969 101 A CB -0.231 18.789 19.000 0.032 0.000 1.236 101 A HN 0.480 nan 8.150 nan 0.000 0.534 102 E N 0.888 121.149 120.200 0.102 0.000 2.219 102 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 102 E C 1.571 178.293 176.600 0.204 0.000 0.998 102 E CA 1.743 58.267 56.400 0.205 0.000 0.818 102 E CB -0.196 29.590 29.700 0.142 0.000 0.741 102 E HN 0.965 nan 8.360 nan 0.000 0.477 103 N N -0.771 118.030 118.700 0.168 0.000 2.459 103 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 103 N C 1.393 176.967 175.510 0.106 0.000 1.046 103 N CA 0.647 53.779 53.050 0.137 0.000 0.904 103 N CB 0.292 38.857 38.487 0.130 0.000 0.964 103 N HN -0.073 nan 8.380 nan 0.000 0.444 104 V N -1.135 118.846 119.914 0.112 0.000 2.788 104 V HA 0.295 4.415 4.120 -0.000 0.000 0.241 104 V C -0.192 175.762 176.094 -0.234 0.000 1.083 104 V CA 0.521 62.761 62.300 -0.100 0.000 1.103 104 V CB -0.210 31.553 31.823 -0.100 0.000 0.800 104 V HN 0.145 nan 8.190 nan 0.000 0.476 105 F N 0.821 120.949 119.950 0.296 0.000 2.556 105 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 105 F C -0.145 175.854 175.800 0.333 0.000 1.106 105 F CA -1.322 56.850 58.000 0.287 0.000 0.911 105 F CB 1.652 40.851 39.000 0.331 0.000 1.190 105 F HN 0.128 nan 8.300 nan 0.000 0.448 106 D N 0.523 121.196 120.400 0.455 0.000 2.478 106 D HA 0.139 4.778 4.640 -0.000 0.000 0.274 106 D C 0.765 177.185 176.300 0.200 0.000 1.234 106 D CA -0.315 53.870 54.000 0.309 0.000 1.069 106 D CB 0.365 41.269 40.800 0.174 0.000 1.113 106 D HN 0.601 nan 8.370 nan 0.000 0.571 107 Q N -1.496 118.190 119.800 -0.191 0.000 2.061 107 Q HA -0.244 4.095 4.340 -0.000 0.000 0.204 107 Q C 1.963 178.049 176.000 0.143 0.000 0.984 107 Q CA 1.775 57.366 55.803 -0.353 0.000 0.846 107 Q CB -0.457 27.900 28.738 -0.634 0.000 0.902 107 Q HN 0.624 nan 8.270 nan 0.000 0.421 108 H N -0.302 118.787 119.070 0.032 0.000 2.353 108 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 108 H C 1.993 177.377 175.328 0.093 0.000 1.090 108 H CA 1.881 57.966 56.048 0.062 0.000 1.327 108 H CB -0.356 29.408 29.762 0.003 0.000 1.383 108 H HN 0.298 nan 8.280 nan 0.000 0.508 109 G N -1.066 107.861 108.800 0.211 0.000 2.408 109 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 109 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 109 G C 1.596 176.353 174.900 -0.239 0.000 1.150 109 G CA 0.840 46.009 45.100 0.115 0.000 0.776 109 G HN 0.542 nan 8.290 nan 0.000 0.542 110 Y N 0.717 120.919 120.300 -0.164 0.000 2.109 110 Y HA -0.023 4.527 4.550 -0.000 0.000 0.285 110 Y C 2.399 178.073 175.900 -0.376 0.000 1.131 110 Y CA 1.539 59.447 58.100 -0.319 0.000 1.121 110 Y CB -0.386 38.130 38.460 0.093 0.000 0.987 110 Y HN 0.162 nan 8.280 nan 0.000 0.495 111 F N 0.782 120.693 119.950 -0.065 0.000 2.186 111 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 111 F C 2.566 178.205 175.800 -0.268 0.000 1.090 111 F CA 1.895 59.817 58.000 -0.129 0.000 1.307 111 F CB -0.464 38.458 39.000 -0.130 0.000 1.019 111 F HN 0.004 nan 8.300 nan 0.000 0.489 112 K N 0.815 121.084 120.400 -0.219 0.000 2.057 112 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 112 K C 2.223 178.626 176.600 -0.328 0.000 1.049 112 K CA 1.527 57.649 56.287 -0.276 0.000 0.931 112 K CB -0.095 32.225 32.500 -0.300 0.000 0.714 112 K HN -0.027 nan 8.250 nan 0.000 0.440 113 K N 0.863 120.958 120.400 -0.509 0.000 2.057 113 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 113 K C 1.793 178.026 176.600 -0.612 0.000 1.049 113 K CA 1.616 57.532 56.287 -0.619 0.000 0.931 113 K CB -0.522 31.354 32.500 -1.041 0.000 0.714 113 K HN 0.268 nan 8.250 nan 0.000 0.440 114 A N 0.617 123.071 122.820 -0.609 0.000 1.902 114 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 114 A C 2.241 179.602 177.584 -0.371 0.000 1.181 114 A CA 1.652 53.371 52.037 -0.530 0.000 0.623 114 A CB -0.698 18.059 19.000 -0.405 0.000 0.818 114 A HN 0.329 nan 8.150 nan 0.000 0.443 115 L N -0.655 120.437 121.223 -0.219 0.000 2.093 115 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 115 L C 2.040 178.798 176.870 -0.187 0.000 1.085 115 L CA 1.380 56.142 54.840 -0.131 0.000 0.755 115 L CB -0.593 41.420 42.059 -0.076 0.000 0.904 115 L HN 0.293 nan 8.230 nan 0.000 0.435 116 D N 0.045 120.295 120.400 -0.250 0.000 2.144 116 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 116 D C 2.387 178.506 176.300 -0.302 0.000 0.978 116 D CA 1.065 54.926 54.000 -0.232 0.000 0.833 116 D CB -0.111 40.557 40.800 -0.219 0.000 0.961 116 D HN 0.229 nan 8.370 nan 0.000 0.470 117 L N 0.339 121.253 121.223 -0.515 0.000 2.083 117 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 117 L C 2.298 178.882 176.870 -0.478 0.000 1.083 117 L CA 0.905 55.312 54.840 -0.723 0.000 0.752 117 L CB -0.224 40.906 42.059 -1.547 0.000 0.899 117 L HN -0.044 nan 8.230 nan 0.000 0.433 118 K N 0.852 121.078 120.400 -0.290 0.000 2.026 118 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 118 K C 1.805 178.397 176.600 -0.014 0.000 1.048 118 K CA 1.902 58.214 56.287 0.042 0.000 0.929 118 K CB -0.322 32.216 32.500 0.064 0.000 0.713 118 K HN 0.150 nan 8.250 nan 0.000 0.439 119 N N 0.055 118.717 118.700 -0.064 0.000 2.244 119 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 119 N C 1.769 177.249 175.510 -0.050 0.000 1.016 119 N CA 1.239 54.263 53.050 -0.043 0.000 0.866 119 N CB -0.042 38.414 38.487 -0.051 0.000 0.980 119 N HN 0.424 nan 8.380 nan 0.000 0.430 120 Q N -0.419 119.328 119.800 -0.089 0.000 2.172 120 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 120 Q C -0.221 175.746 176.000 -0.055 0.000 0.964 120 Q CA 0.819 56.572 55.803 -0.083 0.000 0.855 120 Q CB 0.223 28.882 28.738 -0.132 0.000 0.918 120 Q HN 0.437 nan 8.270 nan 0.000 0.444 121 I N 2.326 122.870 120.570 -0.044 0.000 2.557 121 I HA 0.177 4.347 4.170 -0.000 0.000 0.277 121 I C -0.632 175.475 176.117 -0.017 0.000 1.106 121 I CA -0.575 60.714 61.300 -0.019 0.000 1.180 121 I CB 0.735 38.744 38.000 0.016 0.000 1.392 121 I HN -0.005 nan 8.210 nan 0.000 0.506 122 N N 5.750 124.440 118.700 -0.017 0.000 2.555 122 N HA 0.208 4.948 4.740 -0.000 0.000 0.244 122 N C 0.865 176.356 175.510 -0.033 0.000 1.114 122 N CA 0.051 53.103 53.050 0.005 0.000 0.963 122 N CB 0.897 39.401 38.487 0.028 0.000 1.276 122 N HN 0.575 nan 8.380 nan 0.000 0.510 123 L N 2.520 123.672 121.223 -0.119 0.000 2.046 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 123 L C 2.093 178.925 176.870 -0.063 0.000 1.077 123 L CA 0.738 55.408 54.840 -0.283 0.000 0.747 123 L CB -0.285 41.229 42.059 -0.909 0.000 0.896 123 L HN 0.434 nan 8.230 nan 0.000 0.432 124 L N 0.008 121.358 121.223 0.211 0.000 2.017 124 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 124 L C 2.434 179.387 176.870 0.137 0.000 1.073 124 L CA 1.829 56.851 54.840 0.303 0.000 0.745 124 L CB -0.453 41.830 42.059 0.373 0.000 0.894 124 L HN 0.207 nan 8.230 nan 0.000 0.432 125 E N -0.528 119.730 120.200 0.096 0.000 2.106 125 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 125 E C 2.275 178.883 176.600 0.014 0.000 0.984 125 E CA 1.503 57.938 56.400 0.057 0.000 0.806 125 E CB -0.173 29.557 29.700 0.050 0.000 0.750 125 E HN 0.575 nan 8.360 nan 0.000 0.458 126 I N 0.947 121.507 120.570 -0.016 0.000 2.179 126 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 126 I C 2.333 178.405 176.117 -0.075 0.000 1.088 126 I CA 1.034 62.304 61.300 -0.049 0.000 1.357 126 I CB -0.164 37.789 38.000 -0.079 0.000 1.051 126 I HN 0.108 nan 8.210 nan 0.000 0.409 127 L N -0.122 121.048 121.223 -0.089 0.000 2.027 127 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 127 L C 2.603 179.363 176.870 -0.182 0.000 1.074 127 L CA 1.409 56.163 54.840 -0.143 0.000 0.745 127 L CB -0.611 41.368 42.059 -0.134 0.000 0.898 127 L HN 0.301 nan 8.230 nan 0.000 0.433 128 Q N -0.295 119.435 119.800 -0.117 0.000 2.224 128 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 128 Q C 2.207 178.154 176.000 -0.088 0.000 0.970 128 Q CA 1.148 56.843 55.803 -0.180 0.000 0.865 128 Q CB -0.264 28.534 28.738 0.100 0.000 0.922 128 Q HN 0.613 nan 8.270 nan 0.000 0.445 129 G N 0.518 109.293 108.800 -0.042 0.000 2.509 129 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.218 129 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.218 129 G C 1.111 175.993 174.900 -0.031 0.000 1.124 129 G CA 0.713 45.806 45.100 -0.012 0.000 0.776 129 G HN 0.363 nan 8.290 nan 0.000 0.547 130 A N -0.611 122.160 122.820 -0.082 0.000 2.465 130 A HA 0.539 4.859 4.320 -0.000 0.000 0.255 130 A C 1.715 179.247 177.584 -0.086 0.000 1.274 130 A CA 0.966 52.960 52.037 -0.071 0.000 0.920 130 A CB -0.221 18.730 19.000 -0.082 0.000 1.033 130 A HN 1.441 nan 8.150 nan 0.000 0.516 131 G N -0.326 108.381 108.800 -0.155 0.000 2.136 131 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.242 131 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.242 131 G C -0.002 174.707 174.900 -0.319 0.000 0.989 131 G CA 0.345 45.361 45.100 -0.138 0.000 0.682 131 G HN 0.529 nan 8.290 nan 0.000 0.522 132 I N 1.754 121.986 120.570 -0.562 0.000 2.337 132 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 132 I C 0.230 175.976 176.117 -0.618 0.000 1.041 132 I CA -0.838 60.053 61.300 -0.682 0.000 1.199 132 I CB 0.569 38.193 38.000 -0.627 0.000 1.370 132 I HN 0.139 nan 8.210 nan 0.000 0.470 133 H N 6.081 125.092 119.070 -0.098 0.000 2.573 133 H HA 0.379 4.934 4.556 -0.000 0.000 0.351 133 H C -2.281 172.825 175.328 -0.369 0.000 1.163 133 H CA -2.372 53.610 56.048 -0.111 0.000 1.205 133 H CB 1.112 30.860 29.762 -0.023 0.000 1.605 133 H HN 0.307 nan 8.280 nan 0.000 0.525 134 P HA 0.045 nan 4.420 nan 0.000 0.225 134 P C -0.743 176.380 177.300 -0.295 0.000 1.813 134 P CA -0.196 62.185 63.100 -1.197 0.000 1.013 134 P CB -0.272 30.594 31.700 -1.390 0.000 1.961 135 D N -0.357 120.001 120.400 -0.068 0.000 2.501 135 D HA 0.212 4.852 4.640 -0.000 0.000 0.224 135 D C 1.416 177.761 176.300 0.074 0.000 1.202 135 D CA -0.562 53.462 54.000 0.039 0.000 0.829 135 D CB -0.360 40.492 40.800 0.086 0.000 1.023 135 D HN 0.283 nan 8.370 nan 0.000 0.499 136 G N -0.671 108.171 108.800 0.070 0.000 2.179 136 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 136 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 136 G C 0.719 175.656 174.900 0.062 0.000 0.977 136 G CA -0.007 45.133 45.100 0.068 0.000 0.641 136 G HN 0.804 nan 8.290 nan 0.000 0.533 137 G N -0.840 108.029 108.800 0.115 0.000 2.616 137 G HA2 0.564 4.524 3.960 -0.000 0.000 0.268 137 G HA3 0.564 4.524 3.960 -0.000 0.000 0.268 137 G C -0.457 174.367 174.900 -0.127 0.000 1.213 137 G CA -0.639 44.491 45.100 0.050 0.000 0.926 137 G HN 0.256 nan 8.290 nan 0.000 0.523 138 F N -0.743 119.015 119.950 -0.320 0.000 2.450 138 F HA 0.597 5.123 4.527 -0.000 0.000 0.332 138 F C -0.464 175.013 175.800 -0.540 0.000 1.093 138 F CA -0.380 57.482 58.000 -0.230 0.000 1.003 138 F CB 2.005 40.945 39.000 -0.101 0.000 1.151 138 F HN 0.266 nan 8.300 nan 0.000 0.474 139 Y N -0.505 119.886 120.300 0.152 0.000 2.545 139 Y HA 0.447 4.997 4.550 -0.000 0.000 0.348 139 Y C -0.030 175.904 175.900 0.057 0.000 1.002 139 Y CA -1.517 56.631 58.100 0.080 0.000 1.039 139 Y CB 1.796 40.266 38.460 0.017 0.000 1.271 139 Y HN 0.532 nan 8.280 nan 0.000 0.467 140 S N 1.450 117.256 115.700 0.176 0.000 2.576 140 S HA 0.130 4.600 4.470 -0.000 0.000 0.276 140 S C 0.831 175.468 174.600 0.062 0.000 1.339 140 S CA -0.663 57.596 58.200 0.097 0.000 1.039 140 S CB 0.978 64.215 63.200 0.061 0.000 0.902 140 S HN 0.770 nan 8.310 nan 0.000 0.516 141 L N 2.375 123.615 121.223 0.029 0.000 2.042 141 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 141 L C 2.035 178.881 176.870 -0.041 0.000 1.076 141 L CA 1.861 56.692 54.840 -0.016 0.000 0.749 141 L CB -1.172 40.873 42.059 -0.023 0.000 0.893 141 L HN 0.774 nan 8.230 nan 0.000 0.432 142 N N -0.486 118.198 118.700 -0.027 0.000 2.223 142 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 142 N C 2.007 177.496 175.510 -0.036 0.000 1.016 142 N CA 1.502 54.529 53.050 -0.038 0.000 0.863 142 N CB -0.286 38.187 38.487 -0.024 0.000 0.983 142 N HN 0.645 nan 8.380 nan 0.000 0.429 143 S N 0.771 116.463 115.700 -0.014 0.000 2.383 143 S HA -0.016 4.453 4.470 -0.000 0.000 0.227 143 S C 2.104 176.667 174.600 -0.061 0.000 1.026 143 S CA 0.518 58.710 58.200 -0.014 0.000 0.981 143 S CB -0.509 62.714 63.200 0.039 0.000 0.818 143 S HN 0.225 nan 8.310 nan 0.000 0.472 144 I N 1.648 122.166 120.570 -0.087 0.000 2.202 144 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 144 I C 2.754 178.786 176.117 -0.142 0.000 1.091 144 I CA 1.310 62.515 61.300 -0.158 0.000 1.368 144 I CB -0.272 37.611 38.000 -0.196 0.000 1.058 144 I HN 0.268 nan 8.210 nan 0.000 0.410 145 K N 0.681 121.010 120.400 -0.118 0.000 2.026 145 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 145 K C 1.870 178.420 176.600 -0.083 0.000 1.048 145 K CA 1.502 57.722 56.287 -0.111 0.000 0.929 145 K CB -0.243 32.185 32.500 -0.119 0.000 0.713 145 K HN 0.280 nan 8.250 nan 0.000 0.439 146 N N 0.763 119.421 118.700 -0.070 0.000 2.270 146 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 146 N C 1.643 177.120 175.510 -0.055 0.000 1.016 146 N CA 1.087 54.105 53.050 -0.053 0.000 0.870 146 N CB -0.211 38.252 38.487 -0.041 0.000 0.979 146 N HN 0.178 nan 8.380 nan 0.000 0.431 147 A N 1.167 123.944 122.820 -0.071 0.000 1.902 147 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 147 A C 2.279 179.819 177.584 -0.074 0.000 1.181 147 A CA 0.846 52.839 52.037 -0.075 0.000 0.623 147 A CB -0.548 18.390 19.000 -0.103 0.000 0.818 147 A HN 0.186 nan 8.150 nan 0.000 0.443 148 I N -1.232 119.286 120.570 -0.087 0.000 2.286 148 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 148 I C 2.681 178.779 176.117 -0.032 0.000 1.104 148 I CA 1.435 62.690 61.300 -0.074 0.000 1.397 148 I CB -0.297 37.643 38.000 -0.099 0.000 1.072 148 I HN 0.349 nan 8.210 nan 0.000 0.417 149 R N 0.815 121.298 120.500 -0.028 0.000 2.081 149 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 149 R C 2.364 178.648 176.300 -0.028 0.000 1.131 149 R CA 1.902 57.994 56.100 -0.013 0.000 0.960 149 R CB -0.102 30.185 30.300 -0.022 0.000 0.856 149 R HN 0.207 nan 8.270 nan 0.000 0.436 150 S N 0.140 115.819 115.700 -0.034 0.000 2.399 150 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 150 S C 1.807 176.391 174.600 -0.026 0.000 1.022 150 S CA 1.085 59.265 58.200 -0.034 0.000 0.983 150 S CB -0.002 63.179 63.200 -0.032 0.000 0.803 150 S HN 0.562 nan 8.310 nan 0.000 0.480 151 A N 1.752 124.558 122.820 -0.022 0.000 1.855 151 A HA 0.136 4.456 4.320 -0.000 0.000 0.213 151 A C 2.069 179.657 177.584 0.006 0.000 1.195 151 A CA 1.131 53.160 52.037 -0.014 0.000 0.610 151 A CB -0.493 18.492 19.000 -0.024 0.000 0.837 151 A HN 0.616 nan 8.150 nan 0.000 0.444 152 I N -4.979 115.609 120.570 0.030 0.000 3.783 152 I HA 0.465 4.635 4.170 -0.000 0.000 0.310 152 I C 1.274 177.482 176.117 0.150 0.000 1.274 152 I CA 0.835 62.190 61.300 0.091 0.000 1.294 152 I CB 0.320 38.386 38.000 0.109 0.000 1.051 152 I HN 0.437 nan 8.210 nan 0.000 0.435 153 G N 0.798 109.616 108.800 0.029 0.000 2.157 153 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 153 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 153 G C -0.315 174.316 174.900 -0.448 0.000 0.979 153 G CA 0.243 45.241 45.100 -0.170 0.000 0.650 153 G HN 0.508 nan 8.290 nan 0.000 0.529 154 Y N -0.207 120.096 120.300 0.006 0.000 2.524 154 Y HA 0.698 5.248 4.550 -0.000 0.000 0.347 154 Y C 0.381 176.305 175.900 0.040 0.000 1.005 154 Y CA -0.680 57.436 58.100 0.026 0.000 1.025 154 Y CB 1.883 40.362 38.460 0.033 0.000 1.275 154 Y HN 0.498 nan 8.280 nan 0.000 0.460 155 A N 4.713 127.660 122.820 0.211 0.000 2.362 155 A HA 0.549 4.868 4.320 -0.000 0.000 0.276 155 A C -2.467 175.258 177.584 0.235 0.000 1.153 155 A CA -1.339 50.796 52.037 0.164 0.000 0.813 155 A CB -0.363 18.735 19.000 0.163 0.000 1.081 155 A HN 0.418 nan 8.150 nan 0.000 0.507 156 P HA 0.434 nan 4.420 nan 0.000 0.280 156 P C 0.016 177.295 177.300 -0.034 0.000 1.272 156 P CA -0.196 62.969 63.100 0.109 0.000 0.819 156 P CB 1.489 33.190 31.700 0.002 0.000 1.122 157 G N 1.189 110.040 108.800 0.085 0.000 2.356 157 G HA2 0.559 4.519 3.960 -0.000 0.000 0.322 157 G HA3 0.559 4.519 3.960 -0.000 0.000 0.322 157 G C -0.684 174.141 174.900 -0.125 0.000 1.125 157 G CA -0.469 44.541 45.100 -0.151 0.000 0.885 157 G HN 0.329 nan 8.290 nan 0.000 0.467 158 I N 1.409 121.858 120.570 -0.202 0.000 2.406 158 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 158 I C -0.113 175.960 176.117 -0.074 0.000 0.999 158 I CA -0.845 60.394 61.300 -0.103 0.000 1.124 158 I CB 1.671 39.601 38.000 -0.116 0.000 1.289 158 I HN 0.543 nan 8.210 nan 0.000 0.441 159 E N 4.986 125.208 120.200 0.037 0.000 2.199 159 E HA 0.542 4.892 4.350 -0.000 0.000 0.269 159 E C -1.543 175.179 176.600 0.203 0.000 0.899 159 E CA -0.344 56.120 56.400 0.108 0.000 0.772 159 E CB 2.123 31.954 29.700 0.218 0.000 1.155 159 E HN 0.653 nan 8.360 nan 0.000 0.408 160 c N 3.059 121.776 118.600 0.195 0.000 2.667 160 c HA 0.596 5.166 4.570 -0.000 0.000 0.323 160 c C -0.062 174.145 174.090 0.195 0.000 1.214 160 c CA -0.636 55.816 56.329 0.205 0.000 1.721 160 c CB 0.716 43.294 42.510 0.113 0.000 2.275 160 c HN 0.979 nan 8.230 nan 0.000 0.491 161 N N -0.834 117.931 118.700 0.108 0.000 3.229 161 N HA 0.808 5.548 4.740 -0.000 0.000 0.315 161 N C -1.917 173.578 175.510 -0.026 0.000 1.520 161 N CA -0.667 52.361 53.050 -0.035 0.000 0.769 161 N CB 1.349 39.631 38.487 -0.343 0.000 1.766 161 N HN 0.331 nan 8.380 nan 0.000 0.618 162 V N 0.850 120.730 119.914 -0.057 0.000 2.628 162 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 162 V C -0.490 175.581 176.094 -0.039 0.000 1.045 162 V CA -0.701 61.587 62.300 -0.020 0.000 0.905 162 V CB 1.277 33.097 31.823 -0.004 0.000 0.997 162 V HN 0.923 nan 8.190 nan 0.000 0.436 163 D N 2.220 122.619 120.400 -0.002 0.000 2.469 163 D HA 0.166 4.806 4.640 -0.000 0.000 0.278 163 D C 0.844 177.142 176.300 -0.002 0.000 1.231 163 D CA -0.399 53.600 54.000 -0.002 0.000 1.075 163 D CB 0.705 41.526 40.800 0.035 0.000 1.121 163 D HN 0.531 nan 8.370 nan 0.000 0.571 164 E N -0.736 119.465 120.200 0.002 0.000 2.106 164 E HA -0.077 4.272 4.350 -0.000 0.000 0.192 164 E C 1.810 178.420 176.600 0.016 0.000 0.984 164 E CA 0.960 57.360 56.400 0.000 0.000 0.806 164 E CB -0.108 29.591 29.700 -0.001 0.000 0.750 164 E HN 0.310 nan 8.360 nan 0.000 0.458 165 S N -0.477 115.244 115.700 0.034 0.000 2.603 165 S HA 0.046 4.516 4.470 -0.000 0.000 0.229 165 S C 1.378 176.009 174.600 0.051 0.000 0.972 165 S CA 0.614 58.841 58.200 0.046 0.000 0.935 165 S CB 0.259 63.500 63.200 0.068 0.000 0.769 165 S HN 0.551 nan 8.310 nan 0.000 0.536 166 G N 1.845 110.672 108.800 0.045 0.000 2.179 166 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 166 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 166 G C -0.156 174.788 174.900 0.074 0.000 0.977 166 G CA -0.234 44.893 45.100 0.046 0.000 0.641 166 G HN 0.564 nan 8.290 nan 0.000 0.533 167 N N 0.699 119.462 118.700 0.106 0.000 2.530 167 N HA 0.402 5.141 4.740 -0.000 0.000 0.273 167 N C 0.214 175.800 175.510 0.125 0.000 1.173 167 N CA 0.384 53.536 53.050 0.170 0.000 0.967 167 N CB 0.909 39.555 38.487 0.265 0.000 1.109 167 N HN 0.192 nan 8.380 nan 0.000 0.453 168 S N 1.310 117.099 115.700 0.149 0.000 2.548 168 S HA 0.079 4.549 4.470 -0.000 0.000 0.277 168 S C -0.571 174.075 174.600 0.077 0.000 1.315 168 S CA -0.515 57.748 58.200 0.105 0.000 1.050 168 S CB 0.262 63.530 63.200 0.113 0.000 0.918 168 S HN 0.539 nan 8.310 nan 0.000 0.497 169 Q N 3.285 123.124 119.800 0.065 0.000 2.421 169 Q HA 0.545 4.884 4.340 -0.000 0.000 0.280 169 Q C -1.273 174.794 176.000 0.111 0.000 1.085 169 Q CA -1.200 54.638 55.803 0.059 0.000 0.807 169 Q CB 1.086 29.872 28.738 0.079 0.000 1.405 169 Q HN 0.515 nan 8.270 nan 0.000 0.419 170 L N 2.692 123.962 121.223 0.079 0.000 2.500 170 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 170 L C -0.553 176.473 176.870 0.261 0.000 1.149 170 L CA 0.595 55.471 54.840 0.060 0.000 0.897 170 L CB -0.093 41.838 42.059 -0.213 0.000 1.178 170 L HN 0.797 nan 8.230 nan 0.000 0.473 171 Y N 4.284 124.672 120.300 0.146 0.000 2.569 171 Y HA 0.363 4.913 4.550 -0.000 0.000 0.278 171 Y C 0.246 176.305 175.900 0.265 0.000 1.130 171 Y CA 0.341 58.573 58.100 0.220 0.000 1.280 171 Y CB 0.379 38.950 38.460 0.185 0.000 1.379 171 Y HN 0.647 nan 8.280 nan 0.000 0.508 172 Q N 0.630 120.443 119.800 0.022 0.000 2.423 172 Q HA 0.561 4.901 4.340 -0.000 0.000 0.278 172 Q C -1.597 174.436 176.000 0.056 0.000 1.097 172 Q CA -0.838 54.915 55.803 -0.084 0.000 0.809 172 Q CB 3.298 31.868 28.738 -0.280 0.000 1.391 172 Q HN 0.173 nan 8.270 nan 0.000 0.428 173 I N 1.770 122.300 120.570 -0.066 0.000 2.466 173 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 173 I C -1.412 174.630 176.117 -0.126 0.000 1.026 173 I CA -0.878 60.383 61.300 -0.065 0.000 1.078 173 I CB 1.160 39.003 38.000 -0.261 0.000 1.249 173 I HN 0.496 nan 8.210 nan 0.000 0.429 174 Y N 6.249 126.422 120.300 -0.211 0.000 2.341 174 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 174 Y C -0.027 175.880 175.900 0.011 0.000 1.014 174 Y CA -0.976 57.023 58.100 -0.169 0.000 1.111 174 Y CB 1.333 39.670 38.460 -0.204 0.000 1.194 174 Y HN 0.205 nan 8.280 nan 0.000 0.462 175 I N 2.825 123.507 120.570 0.186 0.000 2.498 175 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 175 I C -0.528 175.742 176.117 0.256 0.000 1.032 175 I CA -0.919 60.501 61.300 0.201 0.000 1.073 175 I CB 1.367 39.450 38.000 0.139 0.000 1.251 175 I HN 0.577 nan 8.210 nan 0.000 0.426 176 c N 5.597 124.312 118.600 0.191 0.000 2.401 176 c HA 0.698 5.268 4.570 -0.000 0.000 0.365 176 c C 0.538 174.661 174.090 0.056 0.000 1.250 176 c CA -0.430 55.995 56.329 0.160 0.000 2.131 176 c CB 1.262 43.750 42.510 -0.036 0.000 2.445 176 c HN 0.500 nan 8.230 nan 0.000 0.550 177 V N 3.763 123.793 119.914 0.192 0.000 2.680 177 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 177 V C -0.030 176.255 176.094 0.320 0.000 1.052 177 V CA -0.596 61.799 62.300 0.159 0.000 0.908 177 V CB 1.882 33.778 31.823 0.121 0.000 1.001 177 V HN 0.951 nan 8.190 nan 0.000 0.431 178 D N 2.868 123.390 120.400 0.203 0.000 2.378 178 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 178 D C 1.397 177.912 176.300 0.359 0.000 1.180 178 D CA 0.411 54.539 54.000 0.214 0.000 0.895 178 D CB 1.750 42.611 40.800 0.101 0.000 1.192 178 D HN 0.615 nan 8.370 nan 0.000 0.438 179 G N 0.490 109.403 108.800 0.189 0.000 2.485 179 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 179 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 179 G C 1.465 176.473 174.900 0.179 0.000 1.115 179 G CA 1.247 46.368 45.100 0.035 0.000 0.751 179 G HN 0.629 nan 8.290 nan 0.000 0.567 180 S N -0.615 115.174 115.700 0.147 0.000 2.562 180 S HA 0.332 4.802 4.470 -0.000 0.000 0.221 180 S C 1.937 176.618 174.600 0.135 0.000 0.975 180 S CA 0.985 59.240 58.200 0.093 0.000 0.918 180 S CB -0.157 63.063 63.200 0.033 0.000 0.772 180 S HN 1.553 nan 8.310 nan 0.000 0.531 181 G N 0.637 109.634 108.800 0.328 0.000 2.153 181 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 181 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 181 G C 0.819 175.826 174.900 0.177 0.000 0.994 181 G CA 0.555 45.827 45.100 0.287 0.000 0.698 181 G HN 0.619 nan 8.290 nan 0.000 0.521 182 S N -0.216 115.550 115.700 0.110 0.000 2.439 182 S HA 0.195 4.664 4.470 -0.000 0.000 0.224 182 S C 0.842 175.453 174.600 0.018 0.000 1.029 182 S CA 1.103 59.339 58.200 0.061 0.000 0.946 182 S CB 0.087 63.314 63.200 0.045 0.000 0.797 182 S HN 1.191 nan 8.310 nan 0.000 0.504 183 N N -0.456 118.248 118.700 0.008 0.000 2.708 183 N HA 0.439 5.179 4.740 -0.000 0.000 0.257 183 N C -1.270 174.177 175.510 -0.105 0.000 1.373 183 N CA -0.869 52.155 53.050 -0.044 0.000 0.843 183 N CB 0.551 39.029 38.487 -0.016 0.000 1.503 183 N HN -0.094 nan 8.380 nan 0.000 0.504 184 L N 0.179 121.258 121.223 -0.240 0.000 2.464 184 L HA 0.505 4.844 4.340 -0.000 0.000 0.264 184 L C 0.228 176.770 176.870 -0.547 0.000 1.199 184 L CA -0.610 53.944 54.840 -0.478 0.000 0.818 184 L CB 0.044 41.594 42.059 -0.847 0.000 1.102 184 L HN 0.730 nan 8.230 nan 0.000 0.473 185 I N -2.661 117.623 120.570 -0.476 0.000 3.102 185 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 185 I C -0.810 175.287 176.117 -0.034 0.000 1.246 185 I CA -1.082 60.121 61.300 -0.161 0.000 0.979 185 I CB 2.164 40.122 38.000 -0.069 0.000 1.267 185 I HN 0.354 nan 8.210 nan 0.000 0.451 186 E N 1.696 121.991 120.200 0.158 0.000 2.373 186 E HA 0.178 4.528 4.350 -0.000 0.000 0.267 186 E C -0.864 175.646 176.600 -0.151 0.000 1.032 186 E CA -0.252 56.220 56.400 0.119 0.000 0.889 186 E CB 1.283 31.041 29.700 0.096 0.000 0.984 186 E HN 0.587 nan 8.360 nan 0.000 0.425 187 c N 4.614 123.056 118.600 -0.263 0.000 2.629 187 c HA 0.083 4.653 4.570 -0.000 0.000 0.410 187 c C -0.794 172.897 174.090 -0.664 0.000 1.339 187 c CA -1.056 54.888 56.329 -0.641 0.000 1.810 187 c CB -0.562 41.384 42.510 -0.941 0.000 2.549 187 c HN 0.603 nan 8.230 nan 0.000 0.589 188 P HA 0.082 nan 4.420 nan 0.000 0.223 188 P C 0.228 177.351 177.300 -0.294 0.000 1.151 188 P CA 1.088 63.936 63.100 -0.419 0.000 0.787 188 P CB 0.285 31.751 31.700 -0.389 0.000 0.788 189 I N -3.111 117.235 120.570 -0.373 0.000 2.882 189 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 189 I C -1.695 174.316 176.117 -0.176 0.000 1.462 189 I CA -1.176 60.035 61.300 -0.149 0.000 1.000 189 I CB 1.650 39.699 38.000 0.081 0.000 1.340 189 I HN -0.410 nan 8.210 nan 0.000 0.462 190 F N 5.044 125.085 119.950 0.153 0.000 2.532 190 F HA 0.688 5.215 4.527 -0.000 0.000 0.321 190 F C -2.054 173.767 175.800 0.035 0.000 1.089 190 F CA -1.679 56.373 58.000 0.087 0.000 0.926 190 F CB 1.120 40.117 39.000 -0.004 0.000 1.168 190 F HN 0.241 nan 8.300 nan 0.000 0.459 191 P HA 0.348 nan 4.420 nan 0.000 0.276 191 P C -0.842 176.465 177.300 0.012 0.000 1.261 191 P CA -0.817 62.309 63.100 0.045 0.000 0.800 191 P CB 0.573 32.218 31.700 -0.093 0.000 1.066 192 R N 0.348 120.871 120.500 0.038 0.000 2.404 192 R HA 0.156 4.496 4.340 -0.000 0.000 0.315 192 R C 1.543 177.842 176.300 -0.002 0.000 1.032 192 R CA 0.337 56.455 56.100 0.030 0.000 0.992 192 R CB -0.097 30.235 30.300 0.054 0.000 0.959 192 R HN 0.675 nan 8.270 nan 0.000 0.428 193 G N 2.354 111.138 108.800 -0.027 0.000 2.430 193 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 193 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 193 G C 0.190 175.106 174.900 0.026 0.000 1.146 193 G CA -0.047 45.034 45.100 -0.032 0.000 0.793 193 G HN 0.739 nan 8.290 nan 0.000 0.537 194 K N -1.406 119.011 120.400 0.030 0.000 3.192 194 K HA -0.159 4.161 4.320 -0.000 0.000 0.278 194 K C -0.391 176.237 176.600 0.047 0.000 1.164 194 K CA 0.283 56.598 56.287 0.046 0.000 0.816 194 K CB -2.501 30.038 32.500 0.066 0.000 1.256 194 K HN 0.365 nan 8.250 nan 0.000 0.497 195 c N 0.068 118.687 118.600 0.031 0.000 2.365 195 c HA 0.660 5.230 4.570 -0.000 0.000 0.349 195 c C 1.538 175.649 174.090 0.035 0.000 1.191 195 c CA -0.414 55.937 56.329 0.036 0.000 2.114 195 c CB 1.124 43.644 42.510 0.016 0.000 2.367 195 c HN 0.564 nan 8.230 nan 0.000 0.530 196 G N 0.749 109.581 108.800 0.053 0.000 2.522 196 G HA2 0.409 4.369 3.960 -0.000 0.000 0.304 196 G HA3 0.409 4.369 3.960 -0.000 0.000 0.304 196 G C 0.970 175.899 174.900 0.049 0.000 1.210 196 G CA 0.389 45.521 45.100 0.054 0.000 0.960 196 G HN 0.920 nan 8.290 nan 0.000 0.497 197 S N -1.100 114.626 115.700 0.043 0.000 2.399 197 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 197 S C 1.238 175.873 174.600 0.059 0.000 1.022 197 S CA 1.162 59.384 58.200 0.036 0.000 0.983 197 S CB -0.399 62.816 63.200 0.026 0.000 0.803 197 S HN 1.256 nan 8.310 nan 0.000 0.480 198 S N 1.557 117.313 115.700 0.094 0.000 2.532 198 S HA 0.770 5.240 4.470 -0.000 0.000 0.299 198 S C -0.553 174.189 174.600 0.238 0.000 1.105 198 S CA -1.093 57.200 58.200 0.156 0.000 1.018 198 S CB 1.489 64.780 63.200 0.152 0.000 1.021 198 S HN 0.674 nan 8.310 nan 0.000 0.483 199 I N -1.028 119.671 120.570 0.216 0.000 2.828 199 I HA 0.650 4.820 4.170 -0.000 0.000 0.302 199 I C -0.426 175.634 176.117 -0.094 0.000 1.101 199 I CA -0.989 60.388 61.300 0.129 0.000 1.031 199 I CB 1.977 40.014 38.000 0.061 0.000 1.231 199 I HN 0.792 nan 8.210 nan 0.000 0.427 200 E N 3.210 123.142 120.200 -0.447 0.000 2.343 200 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 200 E C -1.777 174.775 176.600 -0.081 0.000 1.047 200 E CA -0.521 55.453 56.400 -0.709 0.000 0.874 200 E CB 1.312 30.459 29.700 -0.922 0.000 1.033 200 E HN 0.568 nan 8.360 nan 0.000 0.409 201 F N 6.784 126.653 119.950 -0.135 0.000 2.453 201 F HA 0.379 4.906 4.527 -0.000 0.000 0.358 201 F C -2.422 173.360 175.800 -0.030 0.000 1.129 201 F CA -3.121 54.809 58.000 -0.116 0.000 1.200 201 F CB 0.707 39.622 39.000 -0.141 0.000 1.431 201 F HN 0.283 nan 8.300 nan 0.000 0.503 202 P HA 0.058 nan 4.420 nan 0.000 0.269 202 P C -0.005 177.474 177.300 0.298 0.000 1.209 202 P CA 0.156 63.392 63.100 0.226 0.000 0.776 202 P CB 0.842 32.704 31.700 0.269 0.000 0.876 203 T N 0.568 115.240 114.554 0.197 0.000 2.860 203 T HA 0.393 4.742 4.350 -0.000 0.000 0.299 203 T C -0.266 174.622 174.700 0.314 0.000 1.045 203 T CA -0.125 62.100 62.100 0.208 0.000 1.071 203 T CB 0.253 69.183 68.868 0.104 0.000 0.985 203 T HN 0.336 nan 8.240 nan 0.000 0.537 204 F N 0.000 120.000 119.950 0.083 0.000 2.286 204 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 204 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 204 F CB 0.000 38.790 39.000 -0.350 0.000 1.145 204 F HN 0.000 nan 8.300 nan 0.000 0.574