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 2ozz_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXDNKALL SHVDINNVVC AXPLPYTRLY EGLASGLKAQ FDGIPFYYAH DATA SEQUENCE XRGADIRVEC LLNGVYDXAV VSRLAAESYL SQNNLCIALE LGPHTYVGEH DATA SEQUENCE QLICRKGESG NVKRVGLDSR SADQKIXTDV FFGDSDVERV DLSYHESLQR DATA SEQUENCE IVKGDVDAVI WNVXAENELT XLGLEATPLT DDPRFLQATE AVVLTRVDDY DATA SEQUENCE PXQQLLRAVV DKHALLAHQQ RVVSGEQEPS Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N 2.382 121.075 118.700 -0.011 0.000 2.037 -1 N HA -0.074 4.666 4.740 0.000 0.000 0.196 -1 N C 0.946 176.441 175.510 -0.026 0.000 1.034 -1 N CA 1.662 54.699 53.050 -0.022 0.000 0.861 -1 N CB -0.919 37.555 38.487 -0.022 0.000 1.039 -1 N HN 0.669 nan 8.380 nan 0.000 0.427 3 N N 1.298 119.987 118.700 -0.019 0.000 2.142 3 N HA -0.089 4.651 4.740 0.000 0.000 0.186 3 N C 1.573 177.092 175.510 0.014 0.000 1.023 3 N CA 1.027 54.062 53.050 -0.025 0.000 0.852 3 N CB -0.017 38.436 38.487 -0.058 0.000 0.998 3 N HN 0.201 nan 8.380 nan 0.000 0.424 4 K N 0.872 121.285 120.400 0.022 0.000 2.026 4 K HA -0.021 4.299 4.320 0.000 0.000 0.208 4 K C 1.923 178.551 176.600 0.046 0.000 1.048 4 K CA 1.272 57.580 56.287 0.034 0.000 0.929 4 K CB -0.179 32.337 32.500 0.026 0.000 0.713 4 K HN 0.111 nan 8.250 nan 0.000 0.439 5 A N 1.118 123.971 122.820 0.055 0.000 1.958 5 A HA -0.203 4.117 4.320 0.000 0.000 0.221 5 A C 2.069 179.763 177.584 0.184 0.000 1.178 5 A CA 1.634 53.734 52.037 0.104 0.000 0.642 5 A CB -0.696 18.358 19.000 0.090 0.000 0.816 5 A HN 0.345 nan 8.150 nan 0.000 0.453 6 L N -1.637 119.658 121.223 0.121 0.000 2.093 6 L HA -0.122 4.218 4.340 0.000 0.000 0.208 6 L C 2.463 179.421 176.870 0.146 0.000 1.085 6 L CA 0.826 55.746 54.840 0.134 0.000 0.755 6 L CB -0.412 41.682 42.059 0.057 0.000 0.904 6 L HN 0.396 nan 8.230 nan 0.000 0.435 7 L N -0.618 120.664 121.223 0.097 0.000 2.141 7 L HA -0.185 4.155 4.340 0.000 0.000 0.209 7 L C 2.771 179.660 176.870 0.032 0.000 1.094 7 L CA 1.639 56.524 54.840 0.075 0.000 0.763 7 L CB -0.540 41.560 42.059 0.069 0.000 0.908 7 L HN 0.221 nan 8.230 nan 0.000 0.437 8 S N -0.975 114.716 115.700 -0.015 0.000 2.392 8 S HA -0.282 4.188 4.470 0.000 0.000 0.232 8 S C 1.597 176.009 174.600 -0.313 0.000 1.041 8 S CA 1.940 60.021 58.200 -0.199 0.000 1.026 8 S CB -0.447 62.548 63.200 -0.341 0.000 0.845 8 S HN 0.749 nan 8.310 nan 0.000 0.465 9 H N -0.357 118.727 119.070 0.023 0.000 2.594 9 H HA 0.412 4.968 4.556 -0.000 0.000 0.279 9 H C -0.036 175.309 175.328 0.028 0.000 1.042 9 H CA 0.272 56.333 56.048 0.022 0.000 1.177 9 H CB 0.619 30.391 29.762 0.017 0.000 1.524 9 H HN 0.333 nan 8.280 nan 0.000 0.537 10 V N -2.334 117.641 119.914 0.101 0.000 2.823 10 V HA 0.295 4.415 4.120 0.000 0.000 0.312 10 V C -0.016 176.108 176.094 0.051 0.000 1.072 10 V CA -1.143 61.206 62.300 0.082 0.000 0.937 10 V CB 2.423 34.301 31.823 0.092 0.000 1.013 10 V HN -0.045 nan 8.190 nan 0.000 0.430 11 D N 2.977 123.405 120.400 0.046 0.000 2.644 11 D HA 0.270 4.910 4.640 0.000 0.000 0.252 11 D C 0.015 176.335 176.300 0.032 0.000 1.254 11 D CA 0.790 54.809 54.000 0.032 0.000 0.884 11 D CB -0.394 40.423 40.800 0.029 0.000 1.034 11 D HN 0.594 nan 8.370 nan 0.000 0.473 12 I N 1.533 122.128 120.570 0.042 0.000 2.389 12 I HA 0.092 4.262 4.170 0.000 0.000 0.288 12 I C 1.110 177.255 176.117 0.046 0.000 0.999 12 I CA -0.792 60.536 61.300 0.046 0.000 1.129 12 I CB 1.541 39.582 38.000 0.068 0.000 1.288 12 I HN -0.183 nan 8.210 nan 0.000 0.444 13 N N 5.726 124.448 118.700 0.038 0.000 2.236 13 N HA -0.019 4.721 4.740 0.000 0.000 0.195 13 N C 0.065 175.614 175.510 0.065 0.000 1.048 13 N CA 0.577 53.653 53.050 0.044 0.000 0.927 13 N CB -0.604 37.903 38.487 0.033 0.000 1.112 13 N HN 0.497 nan 8.380 nan 0.000 0.482 14 N N -0.825 117.917 118.700 0.070 0.000 2.483 14 N HA 0.437 5.177 4.740 0.000 0.000 0.269 14 N C -1.210 174.319 175.510 0.031 0.000 1.209 14 N CA -0.673 52.435 53.050 0.097 0.000 0.969 14 N CB 1.821 40.397 38.487 0.148 0.000 1.173 14 N HN -0.008 nan 8.380 nan 0.000 0.475 15 V N 1.816 121.708 119.914 -0.037 0.000 2.409 15 V HA 0.313 4.433 4.120 0.000 0.000 0.291 15 V C -0.455 175.417 176.094 -0.370 0.000 1.020 15 V CA -0.676 61.530 62.300 -0.157 0.000 0.848 15 V CB 1.525 33.271 31.823 -0.128 0.000 0.990 15 V HN 0.344 nan 8.190 nan 0.000 0.430 16 V N 4.448 124.203 119.914 -0.266 0.000 2.384 16 V HA 0.365 4.485 4.120 0.000 0.000 0.287 16 V C -0.092 175.788 176.094 -0.356 0.000 1.020 16 V CA -0.490 61.633 62.300 -0.294 0.000 0.850 16 V CB 1.587 33.391 31.823 -0.031 0.000 0.987 16 V HN 0.983 nan 8.190 nan 0.000 0.436 17 C N 6.029 124.962 119.300 -0.612 0.000 2.298 17 C HA 0.864 5.324 4.460 0.000 0.000 0.323 17 C C 0.832 175.580 174.990 -0.404 0.000 1.284 17 C CA -0.287 58.453 59.018 -0.462 0.000 1.577 17 C CB -0.123 27.321 27.740 -0.494 0.000 2.249 17 C HN 1.056 nan 8.230 nan 0.000 0.497 21 L N 2.306 123.268 121.223 -0.435 0.000 2.490 21 L HA 0.249 4.589 4.340 0.000 0.000 0.274 21 L C -1.599 174.797 176.870 -0.790 0.000 1.201 21 L CA -0.853 53.553 54.840 -0.722 0.000 0.869 21 L CB 0.306 41.703 42.059 -1.104 0.000 1.123 21 L HN 0.256 nan 8.230 nan 0.000 0.484 22 P HA 0.027 nan 4.420 nan 0.000 0.218 22 P C -0.423 176.911 177.300 0.056 0.000 1.793 22 P CA -0.041 62.830 63.100 -0.381 0.000 0.941 22 P CB -0.031 31.305 31.700 -0.606 0.000 1.919 23 Y N 0.048 120.393 120.300 0.075 0.000 2.468 23 Y HA 0.143 4.693 4.550 0.000 0.000 0.268 23 Y C 1.496 177.396 175.900 0.002 0.000 1.177 23 Y CA -0.605 57.521 58.100 0.043 0.000 1.265 23 Y CB -0.500 37.985 38.460 0.042 0.000 1.103 23 Y HN 0.137 nan 8.280 nan 0.000 0.522 24 T N -4.375 110.250 114.554 0.119 0.000 2.907 24 T HA 0.425 4.775 4.350 0.000 0.000 0.292 24 T C 0.903 175.583 174.700 -0.033 0.000 1.043 24 T CA -0.922 61.139 62.100 -0.065 0.000 1.003 24 T CB 2.601 71.276 68.868 -0.323 0.000 1.084 24 T HN -0.086 nan 8.240 nan 0.000 0.483 25 R N 0.179 120.656 120.500 -0.040 0.000 2.105 25 R HA 0.008 4.348 4.340 0.000 0.000 0.239 25 R C 2.014 178.301 176.300 -0.022 0.000 1.135 25 R CA 1.309 57.404 56.100 -0.009 0.000 0.967 25 R CB -1.178 29.115 30.300 -0.013 0.000 0.861 25 R HN 0.652 nan 8.270 nan 0.000 0.442 26 L N -0.677 120.494 121.223 -0.086 0.000 2.012 26 L HA -0.190 4.150 4.340 0.000 0.000 0.210 26 L C 1.659 178.521 176.870 -0.014 0.000 1.073 26 L CA 1.800 56.591 54.840 -0.081 0.000 0.748 26 L CB -0.755 41.203 42.059 -0.169 0.000 0.891 26 L HN 0.219 nan 8.230 nan 0.000 0.431 27 Y N 0.438 120.660 120.300 -0.130 0.000 2.181 27 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 27 Y C 2.626 178.375 175.900 -0.252 0.000 1.146 27 Y CA 1.382 59.366 58.100 -0.193 0.000 1.164 27 Y CB -0.710 37.602 38.460 -0.247 0.000 0.982 27 Y HN 0.387 nan 8.280 nan 0.000 0.515 28 E N -0.927 119.244 120.200 -0.049 0.000 2.077 28 E HA -0.172 4.178 4.350 0.000 0.000 0.193 28 E C 2.510 179.119 176.600 0.015 0.000 0.989 28 E CA 1.019 57.339 56.400 -0.133 0.000 0.800 28 E CB -0.500 29.251 29.700 0.086 0.000 0.746 28 E HN 0.516 nan 8.360 nan 0.000 0.452 29 G N 1.333 110.177 108.800 0.073 0.000 2.408 29 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 29 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 29 G C 1.576 176.540 174.900 0.107 0.000 1.150 29 G CA 0.539 45.719 45.100 0.134 0.000 0.776 29 G HN 0.155 nan 8.290 nan 0.000 0.542 30 L N 1.319 122.582 121.223 0.066 0.000 2.017 30 L HA 0.167 4.507 4.340 0.000 0.000 0.208 30 L C 3.041 179.921 176.870 0.018 0.000 1.073 30 L CA 2.326 57.205 54.840 0.064 0.000 0.745 30 L CB -0.703 41.429 42.059 0.122 0.000 0.894 30 L HN 0.207 nan 8.230 nan 0.000 0.432 31 A N -1.341 121.418 122.820 -0.101 0.000 1.883 31 A HA -0.245 4.075 4.320 0.000 0.000 0.217 31 A C 2.536 180.194 177.584 0.123 0.000 1.186 31 A CA 2.135 54.031 52.037 -0.234 0.000 0.624 31 A CB -1.266 17.289 19.000 -0.741 0.000 0.822 31 A HN 0.566 nan 8.150 nan 0.000 0.444 32 S N -0.858 114.935 115.700 0.155 0.000 2.368 32 S HA -0.005 4.465 4.470 0.000 0.000 0.224 32 S C 2.044 176.489 174.600 -0.258 0.000 1.029 32 S CA 1.651 59.978 58.200 0.213 0.000 0.988 32 S CB -0.679 62.787 63.200 0.442 0.000 0.838 32 S HN 0.697 nan 8.310 nan 0.000 0.462 33 G N 1.489 110.058 108.800 -0.385 0.000 2.418 33 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 33 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 33 G C 1.393 176.129 174.900 -0.274 0.000 1.158 33 G CA 1.084 45.806 45.100 -0.629 0.000 0.771 33 G HN 0.504 nan 8.290 nan 0.000 0.545 34 L N 0.754 121.939 121.223 -0.063 0.000 2.027 34 L HA 0.130 4.470 4.340 0.000 0.000 0.206 34 L C 2.617 179.420 176.870 -0.112 0.000 1.074 34 L CA 2.440 57.288 54.840 0.013 0.000 0.745 34 L CB -0.571 41.587 42.059 0.165 0.000 0.898 34 L HN 0.227 nan 8.230 nan 0.000 0.433 35 K N -0.484 119.847 120.400 -0.116 0.000 2.103 35 K HA -0.177 4.143 4.320 0.000 0.000 0.207 35 K C 1.949 178.437 176.600 -0.187 0.000 1.048 35 K CA 1.311 57.388 56.287 -0.350 0.000 0.930 35 K CB -0.259 32.281 32.500 0.066 0.000 0.716 35 K HN 0.461 nan 8.250 nan 0.000 0.444 36 A N 1.035 123.778 122.820 -0.129 0.000 2.024 36 A HA -0.175 4.145 4.320 0.000 0.000 0.220 36 A C 1.872 179.402 177.584 -0.090 0.000 1.164 36 A CA 1.307 53.293 52.037 -0.084 0.000 0.643 36 A CB -0.347 18.585 19.000 -0.114 0.000 0.806 36 A HN 0.391 nan 8.150 nan 0.000 0.451 37 Q N -1.566 118.161 119.800 -0.123 0.000 2.436 37 Q HA 0.025 4.365 4.340 0.000 0.000 0.209 37 Q C 0.476 176.262 176.000 -0.357 0.000 0.965 37 Q CA 0.788 56.472 55.803 -0.198 0.000 0.910 37 Q CB -0.299 28.317 28.738 -0.203 0.000 0.980 37 Q HN 0.789 nan 8.270 nan 0.000 0.491 38 F N 0.779 120.544 119.950 -0.308 0.000 2.639 38 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 38 F C 0.491 176.194 175.800 -0.162 0.000 1.109 38 F CA -0.743 57.089 58.000 -0.281 0.000 1.335 38 F CB 0.519 39.195 39.000 -0.539 0.000 1.014 38 F HN -0.170 nan 8.300 nan 0.000 0.537 39 D N 0.989 121.374 120.400 -0.025 0.000 2.662 39 D HA 0.071 4.711 4.640 0.000 0.000 0.233 39 D C 1.265 177.566 176.300 0.001 0.000 1.129 39 D CA 1.935 55.931 54.000 -0.007 0.000 0.851 39 D CB 0.714 41.504 40.800 -0.016 0.000 1.152 39 D HN 0.623 nan 8.370 nan 0.000 0.507 40 G N 2.915 111.727 108.800 0.020 0.000 2.176 40 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 40 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 40 G C 0.314 175.242 174.900 0.046 0.000 0.986 40 G CA -0.191 44.924 45.100 0.025 0.000 0.643 40 G HN 0.542 nan 8.290 nan 0.000 0.522 41 I N 1.138 121.754 120.570 0.077 0.000 2.499 41 I HA 0.355 4.525 4.170 0.000 0.000 0.288 41 I C -2.449 173.719 176.117 0.086 0.000 1.048 41 I CA -2.570 58.803 61.300 0.122 0.000 1.062 41 I CB 2.522 40.666 38.000 0.240 0.000 1.238 41 I HN -0.199 nan 8.210 nan 0.000 0.426 42 P HA 0.092 nan 4.420 nan 0.000 0.264 42 P C -1.123 176.060 177.300 -0.195 0.000 1.229 42 P CA 0.386 63.435 63.100 -0.085 0.000 0.780 42 P CB -0.099 31.643 31.700 0.071 0.000 0.808 43 F N 5.068 124.616 119.950 -0.670 0.000 2.547 43 F HA 0.563 5.090 4.527 -0.000 0.000 0.316 43 F C -1.381 173.887 175.800 -0.886 0.000 1.121 43 F CA -0.694 56.921 58.000 -0.643 0.000 0.911 43 F CB 1.309 39.993 39.000 -0.527 0.000 1.179 43 F HN 0.207 nan 8.300 nan 0.000 0.443 44 Y N 4.214 124.021 120.300 -0.821 0.000 2.524 44 Y HA 0.464 5.014 4.550 -0.000 0.000 0.347 44 Y C -1.398 174.024 175.900 -0.797 0.000 1.005 44 Y CA -1.186 56.586 58.100 -0.546 0.000 1.025 44 Y CB 1.437 39.734 38.460 -0.270 0.000 1.275 44 Y HN 0.416 nan 8.280 nan 0.000 0.460 45 Y N 1.151 121.351 120.300 -0.167 0.000 2.323 45 Y HA 0.641 5.191 4.550 0.000 0.000 0.331 45 Y C 0.144 175.800 175.900 -0.407 0.000 1.092 45 Y CA -1.069 56.802 58.100 -0.382 0.000 1.150 45 Y CB 1.474 39.664 38.460 -0.450 0.000 1.200 45 Y HN 0.653 nan 8.280 nan 0.000 0.472 46 A N 4.606 127.241 122.820 -0.307 0.000 2.258 46 A HA 0.478 4.798 4.320 0.000 0.000 0.316 46 A C -0.570 176.786 177.584 -0.381 0.000 1.279 46 A CA -0.606 51.267 52.037 -0.272 0.000 0.876 46 A CB -0.063 18.783 19.000 -0.256 0.000 1.170 46 A HN 0.821 nan 8.150 nan 0.000 0.520 50 G N 2.055 110.902 108.800 0.079 0.000 3.439 50 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 50 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 50 G C 0.498 175.460 174.900 0.102 0.000 1.075 50 G CA -0.127 45.037 45.100 0.107 0.000 0.926 50 G HN 0.967 nan 8.290 nan 0.000 0.485 51 A N 2.066 124.979 122.820 0.154 0.000 1.908 51 A HA -0.033 4.287 4.320 0.000 0.000 0.218 51 A C 2.111 179.756 177.584 0.102 0.000 1.181 51 A CA 2.655 54.796 52.037 0.174 0.000 0.627 51 A CB -0.347 18.838 19.000 0.308 0.000 0.818 51 A HN 0.759 nan 8.150 nan 0.000 0.445 52 D N -0.593 119.899 120.400 0.153 0.000 2.092 52 D HA -0.146 4.494 4.640 0.000 0.000 0.193 52 D C 1.706 177.993 176.300 -0.022 0.000 0.994 52 D CA 1.419 55.465 54.000 0.076 0.000 0.828 52 D CB -0.331 40.553 40.800 0.139 0.000 0.963 52 D HN 0.376 nan 8.370 nan 0.000 0.450 53 I N 0.783 121.367 120.570 0.023 0.000 2.315 53 I HA -0.160 4.010 4.170 0.000 0.000 0.248 53 I C 2.020 178.156 176.117 0.031 0.000 1.117 53 I CA 1.186 62.500 61.300 0.023 0.000 1.404 53 I CB -0.064 37.963 38.000 0.046 0.000 1.071 53 I HN -0.090 nan 8.210 nan 0.000 0.419 54 R N -0.474 120.039 120.500 0.021 0.000 2.091 54 R HA -0.137 4.203 4.340 0.000 0.000 0.238 54 R C 2.204 178.500 176.300 -0.006 0.000 1.136 54 R CA 1.841 57.958 56.100 0.028 0.000 0.959 54 R CB -0.703 29.567 30.300 -0.049 0.000 0.856 54 R HN 0.291 nan 8.270 nan 0.000 0.437 55 V N 0.976 120.802 119.914 -0.146 0.000 2.358 55 V HA -0.207 3.913 4.120 0.000 0.000 0.246 55 V C 2.268 178.268 176.094 -0.157 0.000 1.047 55 V CA 1.675 63.822 62.300 -0.255 0.000 1.035 55 V CB -0.486 30.922 31.823 -0.691 0.000 0.658 55 V HN 0.362 nan 8.190 nan 0.000 0.452 56 E N -0.514 119.613 120.200 -0.121 0.000 2.058 56 E HA -0.266 4.084 4.350 0.000 0.000 0.194 56 E C 2.292 178.865 176.600 -0.045 0.000 0.997 56 E CA 2.024 58.384 56.400 -0.067 0.000 0.801 56 E CB -0.172 29.504 29.700 -0.040 0.000 0.746 56 E HN 0.660 nan 8.360 nan 0.000 0.450 57 C N 0.320 119.615 119.300 -0.010 0.000 2.413 57 C HA -0.149 4.311 4.460 0.000 0.000 0.276 57 C C 2.647 177.604 174.990 -0.055 0.000 1.248 57 C CA 0.616 59.608 59.018 -0.043 0.000 1.742 57 C CB -0.987 26.769 27.740 0.027 0.000 2.017 57 C HN 0.518 nan 8.230 nan 0.000 0.481 58 L N 0.552 121.805 121.223 0.050 0.000 2.027 58 L HA -0.066 4.274 4.340 0.000 0.000 0.206 58 L C 2.286 179.139 176.870 -0.029 0.000 1.074 58 L CA 1.838 56.703 54.840 0.042 0.000 0.745 58 L CB -0.679 41.402 42.059 0.036 0.000 0.898 58 L HN 0.283 nan 8.230 nan 0.000 0.433 59 L N 0.022 121.217 121.223 -0.047 0.000 2.083 59 L HA -0.195 4.145 4.340 0.000 0.000 0.209 59 L C 1.894 178.731 176.870 -0.055 0.000 1.083 59 L CA 1.065 55.873 54.840 -0.052 0.000 0.752 59 L CB -0.707 41.319 42.059 -0.055 0.000 0.899 59 L HN 0.389 nan 8.230 nan 0.000 0.433 60 N N 0.069 118.729 118.700 -0.066 0.000 2.515 60 N HA -0.017 4.723 4.740 0.000 0.000 0.185 60 N C 1.354 176.809 175.510 -0.091 0.000 1.109 60 N CA 1.052 54.057 53.050 -0.075 0.000 0.903 60 N CB 0.401 38.838 38.487 -0.084 0.000 0.969 60 N HN 0.424 nan 8.380 nan 0.000 0.450 61 G N -0.763 107.979 108.800 -0.096 0.000 2.141 61 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 61 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 61 G C 0.909 175.718 174.900 -0.151 0.000 0.984 61 G CA 0.322 45.364 45.100 -0.097 0.000 0.660 61 G HN 0.207 nan 8.290 nan 0.000 0.525 62 V N -0.698 119.066 119.914 -0.249 0.000 2.379 62 V HA 0.154 4.274 4.120 0.000 0.000 0.245 62 V C 1.230 177.008 176.094 -0.527 0.000 1.044 62 V CA 1.690 63.711 62.300 -0.466 0.000 1.036 62 V CB -0.387 31.012 31.823 -0.706 0.000 0.664 62 V HN 0.416 nan 8.190 nan 0.000 0.453 63 Y N -0.557 119.696 120.300 -0.078 0.000 2.549 63 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 63 Y C 0.399 176.248 175.900 -0.086 0.000 1.053 63 Y CA -2.054 55.989 58.100 -0.094 0.000 1.105 63 Y CB 0.531 38.930 38.460 -0.101 0.000 1.258 63 Y HN 0.053 nan 8.280 nan 0.000 0.478 67 V N 2.820 122.711 119.914 -0.039 0.000 2.406 67 V HA 0.630 4.750 4.120 0.000 0.000 0.272 67 V C 0.468 176.533 176.094 -0.048 0.000 1.043 67 V CA 0.235 62.518 62.300 -0.029 0.000 0.915 67 V CB 0.829 32.669 31.823 0.029 0.000 0.988 67 V HN 1.619 nan 8.190 nan 0.000 0.466 68 V N 1.953 121.769 119.914 -0.163 0.000 3.182 68 V HA 0.813 4.933 4.120 0.000 0.000 0.308 68 V C -0.009 175.725 176.094 -0.600 0.000 1.240 68 V CA -0.664 61.519 62.300 -0.195 0.000 1.063 68 V CB 1.902 33.775 31.823 0.083 0.000 1.076 68 V HN 0.821 nan 8.190 nan 0.000 0.446 69 S N 0.409 115.821 115.700 -0.481 0.000 2.593 69 S HA 0.314 4.784 4.470 0.000 0.000 0.269 69 S C 0.934 175.436 174.600 -0.163 0.000 1.334 69 S CA 0.546 58.529 58.200 -0.361 0.000 1.015 69 S CB 1.105 64.320 63.200 0.026 0.000 0.912 69 S HN 1.161 nan 8.310 nan 0.000 0.541 70 R N 0.775 121.200 120.500 -0.125 0.000 2.105 70 R HA -0.066 4.274 4.340 0.000 0.000 0.239 70 R C 2.014 178.273 176.300 -0.067 0.000 1.135 70 R CA 1.862 57.916 56.100 -0.077 0.000 0.967 70 R CB -1.188 29.076 30.300 -0.060 0.000 0.861 70 R HN 0.735 nan 8.270 nan 0.000 0.442 71 L N 0.189 121.374 121.223 -0.063 0.000 1.994 71 L HA 0.033 4.373 4.340 0.000 0.000 0.208 71 L C 2.185 178.976 176.870 -0.131 0.000 1.071 71 L CA 2.329 57.118 54.840 -0.085 0.000 0.745 71 L CB -1.128 40.890 42.059 -0.069 0.000 0.892 71 L HN 0.259 nan 8.230 nan 0.000 0.431 72 A N -0.337 122.402 122.820 -0.134 0.000 1.908 72 A HA -0.175 4.145 4.320 0.000 0.000 0.218 72 A C 2.453 179.817 177.584 -0.368 0.000 1.181 72 A CA 2.180 54.031 52.037 -0.310 0.000 0.627 72 A CB -1.307 17.605 19.000 -0.147 0.000 0.818 72 A HN 0.631 nan 8.150 nan 0.000 0.445 73 A N -0.710 122.072 122.820 -0.064 0.000 1.930 73 A HA -0.125 4.195 4.320 0.000 0.000 0.217 73 A C 1.936 179.526 177.584 0.010 0.000 1.175 73 A CA 1.646 53.732 52.037 0.082 0.000 0.627 73 A CB -0.403 18.628 19.000 0.053 0.000 0.815 73 A HN 0.456 nan 8.150 nan 0.000 0.443 74 E N 0.368 120.535 120.200 -0.055 0.000 2.110 74 E HA -0.110 4.240 4.350 0.000 0.000 0.193 74 E C 2.349 178.909 176.600 -0.067 0.000 0.988 74 E CA 1.393 57.763 56.400 -0.050 0.000 0.804 74 E CB -0.458 29.204 29.700 -0.062 0.000 0.745 74 E HN 0.572 nan 8.360 nan 0.000 0.458 75 S N 0.465 116.077 115.700 -0.146 0.000 2.355 75 S HA -0.130 4.340 4.470 0.000 0.000 0.222 75 S C 1.882 176.429 174.600 -0.089 0.000 1.031 75 S CA 0.872 58.976 58.200 -0.160 0.000 0.993 75 S CB -0.426 62.613 63.200 -0.269 0.000 0.859 75 S HN 0.256 nan 8.310 nan 0.000 0.453 76 Y N 1.545 121.844 120.300 -0.002 0.000 2.102 76 Y HA -0.125 4.425 4.550 0.000 0.000 0.280 76 Y C 2.094 177.993 175.900 -0.003 0.000 1.178 76 Y CA 0.386 58.486 58.100 0.000 0.000 1.146 76 Y CB -1.034 37.426 38.460 0.000 0.000 0.968 76 Y HN 0.137 nan 8.280 nan 0.000 0.504 77 L N -0.158 121.147 121.223 0.137 0.000 2.265 77 L HA -0.194 4.146 4.340 0.000 0.000 0.215 77 L C 2.427 179.324 176.870 0.046 0.000 1.117 77 L CA 1.868 56.752 54.840 0.073 0.000 0.782 77 L CB -0.918 41.169 42.059 0.046 0.000 0.914 77 L HN 0.312 nan 8.230 nan 0.000 0.441 78 S N -2.183 113.538 115.700 0.035 0.000 2.436 78 S HA -0.103 4.367 4.470 0.000 0.000 0.228 78 S C 1.738 176.358 174.600 0.033 0.000 1.014 78 S CA 0.431 58.645 58.200 0.022 0.000 0.950 78 S CB -0.106 63.097 63.200 0.006 0.000 0.784 78 S HN 0.439 nan 8.310 nan 0.000 0.504 79 Q N 0.981 120.815 119.800 0.057 0.000 2.392 79 Q HA 0.379 4.719 4.340 0.000 0.000 0.219 79 Q C -0.168 175.865 176.000 0.056 0.000 0.895 79 Q CA 0.421 56.261 55.803 0.061 0.000 0.929 79 Q CB 0.154 28.946 28.738 0.089 0.000 1.077 79 Q HN 0.588 nan 8.270 nan 0.000 0.532 80 N N 1.091 119.828 118.700 0.061 0.000 2.284 80 N HA 0.218 4.958 4.740 0.000 0.000 0.289 80 N C -0.983 174.544 175.510 0.027 0.000 1.179 80 N CA -0.563 52.510 53.050 0.037 0.000 0.774 80 N CB 1.100 39.606 38.487 0.031 0.000 1.548 80 N HN -0.083 nan 8.380 nan 0.000 0.473 81 N N 1.510 120.215 118.700 0.008 0.000 2.402 81 N HA 0.320 5.060 4.740 0.000 0.000 0.259 81 N C -0.565 174.938 175.510 -0.010 0.000 1.167 81 N CA 0.242 53.292 53.050 -0.001 0.000 0.949 81 N CB 0.466 38.947 38.487 -0.011 0.000 1.212 81 N HN 0.406 nan 8.380 nan 0.000 0.493 82 L N 0.332 121.554 121.223 -0.001 0.000 2.409 82 L HA 0.533 4.873 4.340 0.000 0.000 0.255 82 L C -0.761 176.109 176.870 -0.000 0.000 1.027 82 L CA -0.981 53.857 54.840 -0.004 0.000 0.834 82 L CB 2.567 44.637 42.059 0.018 0.000 1.426 82 L HN 0.361 nan 8.230 nan 0.000 0.411 83 C N 2.094 121.392 119.300 -0.003 0.000 2.369 83 C HA 0.585 5.045 4.460 0.000 0.000 0.322 83 C C -0.038 174.962 174.990 0.017 0.000 1.258 83 C CA -0.599 58.423 59.018 0.006 0.000 1.487 83 C CB 0.111 27.849 27.740 -0.004 0.000 2.165 83 C HN 0.606 nan 8.230 nan 0.000 0.483 84 I N 6.436 127.020 120.570 0.022 0.000 2.329 84 I HA 0.220 4.390 4.170 0.000 0.000 0.295 84 I C 1.263 177.395 176.117 0.026 0.000 1.109 84 I CA 0.176 61.489 61.300 0.022 0.000 1.297 84 I CB 0.958 38.968 38.000 0.016 0.000 1.433 84 I HN 0.915 nan 8.210 nan 0.000 0.509 85 A N 7.546 130.386 122.820 0.032 0.000 2.095 85 A HA 0.325 4.645 4.320 0.000 0.000 0.212 85 A C 0.629 178.240 177.584 0.046 0.000 1.162 85 A CA 0.586 52.650 52.037 0.044 0.000 0.753 85 A CB 0.457 19.490 19.000 0.056 0.000 0.840 85 A HN 0.597 nan 8.150 nan 0.000 0.468 86 L N 0.066 121.313 121.223 0.040 0.000 2.526 86 L HA 0.432 4.772 4.340 0.000 0.000 0.263 86 L C -1.867 175.017 176.870 0.022 0.000 0.943 86 L CA -0.310 54.554 54.840 0.039 0.000 0.859 86 L CB 2.350 44.445 42.059 0.060 0.000 1.313 86 L HN 0.240 nan 8.230 nan 0.000 0.406 87 E N 4.019 124.230 120.200 0.018 0.000 2.234 87 E HA 0.366 4.716 4.350 0.000 0.000 0.266 87 E C -0.133 176.475 176.600 0.014 0.000 0.877 87 E CA -0.450 55.953 56.400 0.005 0.000 0.758 87 E CB 2.619 32.320 29.700 0.001 0.000 1.170 87 E HN 0.553 nan 8.360 nan 0.000 0.415 88 L N 2.040 123.270 121.223 0.011 0.000 2.693 88 L HA 0.351 4.691 4.340 0.000 0.000 0.235 88 L C 0.796 177.682 176.870 0.026 0.000 1.127 88 L CA 0.147 55.003 54.840 0.026 0.000 0.914 88 L CB 0.152 42.234 42.059 0.039 0.000 1.193 88 L HN 0.808 nan 8.230 nan 0.000 0.502 89 G N 1.189 109.994 108.800 0.009 0.000 2.746 89 G HA2 -0.157 3.804 3.960 0.000 0.000 0.685 89 G HA3 -0.157 3.804 3.960 0.000 0.000 0.685 89 G C -2.862 172.024 174.900 -0.023 0.000 1.350 89 G CA -1.050 44.050 45.100 0.001 0.000 0.837 89 G HN -0.058 nan 8.290 nan 0.000 0.564 90 P HA 0.180 nan 4.420 nan 0.000 0.269 90 P C 0.209 177.385 177.300 -0.208 0.000 1.209 90 P CA 0.919 63.866 63.100 -0.254 0.000 0.776 90 P CB 0.141 31.603 31.700 -0.396 0.000 0.876 91 H N -0.599 118.502 119.070 0.051 0.000 3.022 91 H HA -0.098 4.459 4.556 0.000 0.000 0.258 91 H C 0.809 176.160 175.328 0.039 0.000 1.212 91 H CA 1.412 57.477 56.048 0.029 0.000 1.126 91 H CB -2.741 27.026 29.762 0.008 0.000 1.267 91 H HN 0.578 nan 8.280 nan 0.000 0.345 92 T N -4.319 110.312 114.554 0.128 0.000 3.023 92 T HA 0.135 4.485 4.350 0.000 0.000 0.253 92 T C 1.379 176.208 174.700 0.215 0.000 1.038 92 T CA 0.571 62.753 62.100 0.137 0.000 0.962 92 T CB 0.215 69.148 68.868 0.109 0.000 1.018 92 T HN 0.309 nan 8.240 nan 0.000 0.521 93 Y N 1.974 122.297 120.300 0.038 0.000 2.817 93 Y HA 0.564 5.114 4.550 0.000 0.000 0.257 93 Y C 0.353 176.219 175.900 -0.057 0.000 1.055 93 Y CA 0.136 58.284 58.100 0.080 0.000 1.319 93 Y CB 0.859 39.388 38.460 0.114 0.000 1.481 93 Y HN 0.171 nan 8.280 nan 0.000 0.471 94 V N -1.484 118.396 119.914 -0.057 0.000 3.181 94 V HA 0.904 5.024 4.120 0.000 0.000 0.308 94 V C 0.213 176.212 176.094 -0.158 0.000 1.214 94 V CA -0.773 61.365 62.300 -0.269 0.000 1.053 94 V CB 0.930 32.582 31.823 -0.285 0.000 1.069 94 V HN 0.350 nan 8.190 nan 0.000 0.441 95 G N 0.279 108.918 108.800 -0.268 0.000 2.616 95 G HA2 0.461 4.421 3.960 0.000 0.000 0.268 95 G HA3 0.461 4.421 3.960 0.000 0.000 0.268 95 G C -0.139 174.592 174.900 -0.282 0.000 1.213 95 G CA -0.499 44.470 45.100 -0.218 0.000 0.926 95 G HN 0.865 nan 8.290 nan 0.000 0.523 96 E N 0.065 120.168 120.200 -0.162 0.000 2.422 96 E HA 0.068 4.418 4.350 0.000 0.000 0.260 96 E C -0.113 176.286 176.600 -0.335 0.000 1.108 96 E CA 0.472 56.802 56.400 -0.117 0.000 0.943 96 E CB 0.466 30.149 29.700 -0.029 0.000 0.961 96 E HN 0.480 nan 8.360 nan 0.000 0.443 97 H N 0.604 119.619 119.070 -0.091 0.000 2.567 97 H HA 0.389 4.945 4.556 0.000 0.000 0.345 97 H C 0.084 175.320 175.328 -0.154 0.000 1.169 97 H CA -0.528 55.444 56.048 -0.127 0.000 1.227 97 H CB 1.660 31.380 29.762 -0.069 0.000 1.607 97 H HN 0.353 nan 8.280 nan 0.000 0.534 98 Q N 0.657 120.443 119.800 -0.024 0.000 2.544 98 Q HA 0.283 4.623 4.340 0.000 0.000 0.291 98 Q C -1.203 174.718 176.000 -0.131 0.000 1.068 98 Q CA -1.216 54.520 55.803 -0.113 0.000 0.785 98 Q CB 3.105 31.793 28.738 -0.083 0.000 1.481 98 Q HN 0.254 nan 8.270 nan 0.000 0.430 99 L N 1.981 123.071 121.223 -0.222 0.000 2.261 99 L HA 0.385 4.725 4.340 0.000 0.000 0.289 99 L C -1.406 175.431 176.870 -0.055 0.000 1.059 99 L CA 0.005 54.721 54.840 -0.207 0.000 0.816 99 L CB 0.371 42.195 42.059 -0.392 0.000 1.191 99 L HN 0.424 nan 8.230 nan 0.000 0.431 100 I N 5.913 126.492 120.570 0.016 0.000 2.336 100 I HA 0.462 4.632 4.170 0.000 0.000 0.292 100 I C 0.104 176.251 176.117 0.050 0.000 0.991 100 I CA 0.052 61.377 61.300 0.043 0.000 1.227 100 I CB 0.949 38.995 38.000 0.077 0.000 1.366 100 I HN 0.786 nan 8.210 nan 0.000 0.466 101 C N 3.108 122.435 119.300 0.045 0.000 3.340 101 C HA 0.697 5.157 4.460 0.000 0.000 0.333 101 C C -0.094 174.918 174.990 0.036 0.000 1.464 101 C CA -1.482 57.565 59.018 0.048 0.000 1.337 101 C CB 1.451 29.232 27.740 0.069 0.000 1.740 101 C HN 0.711 nan 8.230 nan 0.000 0.450 102 R N 0.967 121.487 120.500 0.033 0.000 2.643 102 R HA 0.243 4.583 4.340 0.000 0.000 0.270 102 R C 0.267 176.583 176.300 0.027 0.000 1.061 102 R CA -0.204 55.912 56.100 0.026 0.000 1.107 102 R CB 0.484 30.797 30.300 0.022 0.000 0.999 102 R HN 0.665 nan 8.270 nan 0.000 0.460 103 K N 1.888 122.301 120.400 0.022 0.000 2.440 103 K HA -0.135 4.185 4.320 0.000 0.000 0.275 103 K C 0.489 177.102 176.600 0.022 0.000 1.082 103 K CA 1.356 57.655 56.287 0.020 0.000 1.135 103 K CB -0.035 32.474 32.500 0.016 0.000 0.864 103 K HN 0.887 nan 8.250 nan 0.000 0.479 104 G N 4.069 112.884 108.800 0.025 0.000 2.168 104 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 104 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 104 G C 0.291 175.211 174.900 0.033 0.000 0.997 104 G CA 0.636 45.752 45.100 0.027 0.000 0.708 104 G HN 0.795 nan 8.290 nan 0.000 0.520 105 E N 0.007 120.231 120.200 0.040 0.000 2.499 105 E HA 0.130 4.480 4.350 0.000 0.000 0.199 105 E C 2.148 178.789 176.600 0.068 0.000 1.016 105 E CA 0.508 56.936 56.400 0.046 0.000 0.933 105 E CB 0.252 29.976 29.700 0.039 0.000 1.050 105 E HN 0.623 nan 8.360 nan 0.000 0.462 106 S N -0.177 115.569 115.700 0.076 0.000 2.419 106 S HA -0.100 4.370 4.470 0.000 0.000 0.233 106 S C 1.940 176.616 174.600 0.127 0.000 1.016 106 S CA 1.095 59.363 58.200 0.113 0.000 0.974 106 S CB -0.256 63.005 63.200 0.102 0.000 0.786 106 S HN 0.278 nan 8.310 nan 0.000 0.492 107 G N 0.673 109.525 108.800 0.087 0.000 2.920 107 G HA2 0.059 4.019 3.960 0.000 0.000 0.208 107 G HA3 0.059 4.019 3.960 0.000 0.000 0.208 107 G C 0.911 175.855 174.900 0.074 0.000 1.159 107 G CA -0.050 45.096 45.100 0.076 0.000 0.784 107 G HN 0.518 nan 8.290 nan 0.000 0.535 108 N N 0.319 119.065 118.700 0.077 0.000 2.416 108 N HA 0.176 4.916 4.740 0.000 0.000 0.267 108 N C -0.480 175.068 175.510 0.063 0.000 1.294 108 N CA -0.190 52.896 53.050 0.059 0.000 0.891 108 N CB 0.905 39.417 38.487 0.042 0.000 1.238 108 N HN -0.094 nan 8.380 nan 0.000 0.508 109 V N 1.119 121.092 119.914 0.098 0.000 2.461 109 V HA 0.295 4.415 4.120 0.000 0.000 0.275 109 V C 1.147 177.254 176.094 0.022 0.000 1.047 109 V CA -0.013 62.337 62.300 0.085 0.000 0.955 109 V CB 1.857 33.798 31.823 0.196 0.000 0.988 109 V HN 0.114 nan 8.190 nan 0.000 0.471 110 K N 3.237 123.618 120.400 -0.031 0.000 2.550 110 K HA 0.328 4.648 4.320 0.000 0.000 0.205 110 K C 0.462 177.001 176.600 -0.100 0.000 1.429 110 K CA -0.031 56.224 56.287 -0.054 0.000 0.997 110 K CB 1.052 33.537 32.500 -0.025 0.000 1.328 110 K HN 0.475 nan 8.250 nan 0.000 0.546 111 R N 1.093 121.531 120.500 -0.103 0.000 2.534 111 R HA 0.331 4.671 4.340 0.000 0.000 0.301 111 R C -0.867 175.340 176.300 -0.156 0.000 0.961 111 R CA -0.527 55.500 56.100 -0.122 0.000 0.871 111 R CB 2.348 32.603 30.300 -0.076 0.000 1.170 111 R HN -0.134 nan 8.270 nan 0.000 0.446 112 V N -0.155 119.640 119.914 -0.198 0.000 2.487 112 V HA 0.772 4.892 4.120 0.000 0.000 0.298 112 V C 0.287 176.312 176.094 -0.115 0.000 1.028 112 V CA -0.812 61.374 62.300 -0.190 0.000 0.860 112 V CB 1.651 33.260 31.823 -0.356 0.000 0.991 112 V HN 0.780 nan 8.190 nan 0.000 0.427 113 G N 4.103 112.850 108.800 -0.087 0.000 2.483 113 G HA2 0.565 4.525 3.960 0.000 0.000 0.248 113 G HA3 0.565 4.525 3.960 0.000 0.000 0.248 113 G C -0.869 173.972 174.900 -0.097 0.000 1.248 113 G CA -0.523 44.515 45.100 -0.104 0.000 0.838 113 G HN 1.043 nan 8.290 nan 0.000 0.566 114 L N 2.056 123.202 121.223 -0.128 0.000 2.639 114 L HA 0.219 4.559 4.340 0.000 0.000 0.264 114 L C -1.512 175.264 176.870 -0.157 0.000 0.948 114 L CA -0.867 53.916 54.840 -0.095 0.000 0.912 114 L CB 2.263 44.301 42.059 -0.034 0.000 1.294 114 L HN 0.485 nan 8.230 nan 0.000 0.412 115 D N 1.960 122.230 120.400 -0.217 0.000 2.317 115 D HA 0.150 4.790 4.640 0.000 0.000 0.252 115 D C 0.895 177.167 176.300 -0.047 0.000 1.174 115 D CA 0.217 54.072 54.000 -0.242 0.000 0.866 115 D CB 2.004 42.487 40.800 -0.528 0.000 1.127 115 D HN 0.448 nan 8.370 nan 0.000 0.467 116 S N 3.220 118.898 115.700 -0.036 0.000 2.419 116 S HA -0.133 4.337 4.470 0.000 0.000 0.235 116 S C 1.671 176.307 174.600 0.060 0.000 1.019 116 S CA 0.908 59.118 58.200 0.016 0.000 0.982 116 S CB 0.126 63.330 63.200 0.005 0.000 0.789 116 S HN 0.516 nan 8.310 nan 0.000 0.490 117 R N 0.397 120.944 120.500 0.079 0.000 2.240 117 R HA 0.154 4.494 4.340 0.000 0.000 0.203 117 R C 0.762 177.170 176.300 0.179 0.000 1.011 117 R CA 0.250 56.426 56.100 0.126 0.000 1.007 117 R CB -0.071 30.314 30.300 0.142 0.000 0.911 117 R HN 0.100 nan 8.270 nan 0.000 0.468 118 S N 0.630 116.451 115.700 0.201 0.000 2.415 118 S HA 0.369 4.839 4.470 0.000 0.000 0.313 118 S C 1.008 175.725 174.600 0.195 0.000 1.067 118 S CA -0.444 57.910 58.200 0.257 0.000 1.099 118 S CB 1.142 64.563 63.200 0.369 0.000 0.991 118 S HN 0.334 nan 8.310 nan 0.000 0.491 119 A N 4.334 127.266 122.820 0.185 0.000 1.908 119 A HA -0.107 4.213 4.320 0.000 0.000 0.218 119 A C 1.903 179.544 177.584 0.095 0.000 1.181 119 A CA 1.759 53.879 52.037 0.138 0.000 0.627 119 A CB -0.487 18.619 19.000 0.176 0.000 0.818 119 A HN 0.793 nan 8.150 nan 0.000 0.445 120 D N -1.125 119.353 120.400 0.129 0.000 2.123 120 D HA -0.146 4.494 4.640 0.000 0.000 0.200 120 D C 2.095 178.441 176.300 0.078 0.000 0.976 120 D CA 1.374 55.424 54.000 0.083 0.000 0.831 120 D CB -0.313 40.553 40.800 0.110 0.000 0.974 120 D HN 0.646 nan 8.370 nan 0.000 0.469 121 Q N 0.833 120.727 119.800 0.157 0.000 2.135 121 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 121 Q C 1.911 177.998 176.000 0.145 0.000 0.981 121 Q CA 1.260 57.174 55.803 0.185 0.000 0.856 121 Q CB 0.196 29.108 28.738 0.291 0.000 0.902 121 Q HN 0.198 nan 8.270 nan 0.000 0.425 122 K N 0.071 120.541 120.400 0.117 0.000 2.001 122 K HA -0.061 4.259 4.320 0.000 0.000 0.208 122 K C 1.248 177.899 176.600 0.085 0.000 1.048 122 K CA 0.676 57.019 56.287 0.093 0.000 0.932 122 K CB -0.161 32.380 32.500 0.069 0.000 0.715 122 K HN 0.196 nan 8.250 nan 0.000 0.437 126 D N 1.932 122.479 120.400 0.245 0.000 2.104 126 D HA -0.040 4.600 4.640 0.000 0.000 0.194 126 D C 2.133 178.529 176.300 0.161 0.000 0.994 126 D CA 1.107 55.217 54.000 0.183 0.000 0.830 126 D CB -0.424 40.434 40.800 0.096 0.000 0.959 126 D HN 0.262 nan 8.370 nan 0.000 0.452 127 V N 0.621 120.610 119.914 0.124 0.000 2.261 127 V HA -0.232 3.888 4.120 0.000 0.000 0.246 127 V C 2.161 178.363 176.094 0.180 0.000 1.047 127 V CA 1.436 63.774 62.300 0.063 0.000 1.015 127 V CB -0.579 31.156 31.823 -0.146 0.000 0.642 127 V HN 0.095 nan 8.190 nan 0.000 0.446 128 F N 0.254 120.300 119.950 0.161 0.000 2.113 128 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 128 F C 1.861 177.504 175.800 -0.262 0.000 1.103 128 F CA 1.597 59.588 58.000 -0.015 0.000 1.248 128 F CB -0.229 38.642 39.000 -0.214 0.000 0.999 128 F HN 0.152 nan 8.300 nan 0.000 0.475 129 F N 0.948 121.012 119.950 0.191 0.000 2.811 129 F HA 0.283 4.810 4.527 -0.000 0.000 0.301 129 F C 1.779 177.576 175.800 -0.004 0.000 1.151 129 F CA 0.383 58.413 58.000 0.049 0.000 1.412 129 F CB -0.955 38.130 39.000 0.141 0.000 1.113 129 F HN 0.205 nan 8.300 nan 0.000 0.579 130 G N 0.436 109.295 108.800 0.098 0.000 2.627 130 G HA2 -0.389 3.571 3.960 0.000 0.000 0.312 130 G HA3 -0.389 3.571 3.960 0.000 0.000 0.312 130 G C 0.543 175.478 174.900 0.058 0.000 1.299 130 G CA 0.512 45.636 45.100 0.041 0.000 0.989 130 G HN 0.300 nan 8.290 nan 0.000 0.547 131 D N 0.999 121.417 120.400 0.030 0.000 2.676 131 D HA 0.360 5.000 4.640 0.000 0.000 0.239 131 D C 0.504 176.826 176.300 0.036 0.000 1.213 131 D CA 0.723 54.741 54.000 0.030 0.000 0.835 131 D CB -0.372 40.436 40.800 0.013 0.000 1.009 131 D HN 0.345 nan 8.370 nan 0.000 0.479 132 S N 0.021 115.759 115.700 0.064 0.000 2.508 132 S HA 0.131 4.601 4.470 0.000 0.000 0.284 132 S C -0.233 174.400 174.600 0.055 0.000 1.192 132 S CA -0.724 57.517 58.200 0.069 0.000 1.070 132 S CB 1.122 64.392 63.200 0.117 0.000 1.004 132 S HN -0.039 nan 8.310 nan 0.000 0.493 133 D N 2.977 123.396 120.400 0.031 0.000 2.542 133 D HA 0.200 4.840 4.640 0.000 0.000 0.242 133 D C -0.742 175.553 176.300 -0.009 0.000 1.207 133 D CA 0.505 54.511 54.000 0.011 0.000 1.172 133 D CB -0.215 40.589 40.800 0.006 0.000 1.126 133 D HN 0.162 nan 8.370 nan 0.000 0.500 134 V N 2.198 122.093 119.914 -0.032 0.000 2.487 134 V HA 0.193 4.313 4.120 0.000 0.000 0.298 134 V C 0.305 176.328 176.094 -0.117 0.000 1.028 134 V CA -1.006 61.226 62.300 -0.113 0.000 0.860 134 V CB 1.904 33.572 31.823 -0.259 0.000 0.991 134 V HN 0.228 nan 8.190 nan 0.000 0.427 135 E N 3.774 123.908 120.200 -0.110 0.000 2.316 135 E HA 0.397 4.747 4.350 0.000 0.000 0.275 135 E C -0.583 175.948 176.600 -0.114 0.000 1.029 135 E CA -0.441 55.906 56.400 -0.088 0.000 0.871 135 E CB 0.861 30.521 29.700 -0.066 0.000 1.022 135 E HN 0.419 nan 8.360 nan 0.000 0.418 136 R N 1.675 122.125 120.500 -0.083 0.000 2.265 136 R HA 0.325 4.665 4.340 0.000 0.000 0.319 136 R C -1.011 175.251 176.300 -0.064 0.000 1.006 136 R CA -0.396 55.658 56.100 -0.077 0.000 0.880 136 R CB 1.090 31.363 30.300 -0.044 0.000 1.077 136 R HN 0.257 nan 8.270 nan 0.000 0.454 137 V N 2.612 122.482 119.914 -0.073 0.000 2.448 137 V HA 0.155 4.275 4.120 0.000 0.000 0.295 137 V C -0.278 175.770 176.094 -0.077 0.000 1.025 137 V CA -0.901 61.358 62.300 -0.067 0.000 0.859 137 V CB 1.778 33.559 31.823 -0.070 0.000 0.988 137 V HN 0.647 nan 8.190 nan 0.000 0.431 138 D N 5.229 125.588 120.400 -0.068 0.000 2.348 138 D HA 0.369 5.009 4.640 0.000 0.000 0.259 138 D C -0.742 175.494 176.300 -0.107 0.000 1.296 138 D CA 0.552 54.503 54.000 -0.081 0.000 0.931 138 D CB 0.152 40.918 40.800 -0.057 0.000 1.067 138 D HN 0.408 nan 8.370 nan 0.000 0.503 139 L N 1.951 123.076 121.223 -0.162 0.000 2.445 139 L HA 0.232 4.572 4.340 0.000 0.000 0.262 139 L C 0.319 176.968 176.870 -0.369 0.000 0.974 139 L CA -1.090 53.630 54.840 -0.202 0.000 0.822 139 L CB 2.118 44.072 42.059 -0.174 0.000 1.339 139 L HN 0.204 nan 8.230 nan 0.000 0.409 140 S N 0.344 115.819 115.700 -0.376 0.000 2.549 140 S HA 0.094 4.564 4.470 0.000 0.000 0.283 140 S C 1.131 175.313 174.600 -0.696 0.000 1.320 140 S CA -0.272 57.503 58.200 -0.708 0.000 1.058 140 S CB 0.231 63.349 63.200 -0.137 0.000 0.882 140 S HN 0.538 nan 8.310 nan 0.000 0.498 141 Y N 1.675 121.612 120.300 -0.606 0.000 2.248 141 Y HA -0.351 4.199 4.550 0.000 0.000 0.274 141 Y C 2.482 177.981 175.900 -0.668 0.000 1.277 141 Y CA 2.304 59.821 58.100 -0.971 0.000 1.140 141 Y CB -1.713 35.557 38.460 -1.983 0.000 0.934 141 Y HN 0.802 nan 8.280 nan 0.000 0.529 142 H N -0.086 118.947 119.070 -0.062 0.000 2.307 142 H HA -0.049 4.507 4.556 0.000 0.000 0.303 142 H C 1.920 177.214 175.328 -0.056 0.000 1.073 142 H CA 1.380 57.420 56.048 -0.014 0.000 1.338 142 H CB -0.469 29.324 29.762 0.051 0.000 1.389 142 H HN 0.507 nan 8.280 nan 0.000 0.503 143 E N 1.210 121.436 120.200 0.044 0.000 2.118 143 E HA -0.123 4.227 4.350 0.000 0.000 0.195 143 E C 2.451 179.014 176.600 -0.062 0.000 0.992 143 E CA 1.340 57.726 56.400 -0.023 0.000 0.804 143 E CB 0.056 29.724 29.700 -0.055 0.000 0.741 143 E HN 0.285 nan 8.360 nan 0.000 0.458 144 S N 1.081 116.708 115.700 -0.121 0.000 2.343 144 S HA -0.167 4.303 4.470 0.000 0.000 0.219 144 S C 1.939 176.497 174.600 -0.070 0.000 1.033 144 S CA 0.776 58.905 58.200 -0.117 0.000 1.014 144 S CB -0.380 62.714 63.200 -0.176 0.000 0.915 144 S HN 0.104 nan 8.310 nan 0.000 0.435 145 L N 2.009 123.191 121.223 -0.069 0.000 1.978 145 L HA -0.228 4.112 4.340 0.000 0.000 0.218 145 L C 2.523 179.391 176.870 -0.003 0.000 1.075 145 L CA 1.869 56.697 54.840 -0.020 0.000 0.767 145 L CB -0.814 41.245 42.059 0.000 0.000 0.890 145 L HN 0.334 nan 8.230 nan 0.000 0.434 146 Q N -1.385 118.417 119.800 0.003 0.000 2.135 146 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 146 Q C 2.417 178.414 176.000 -0.004 0.000 0.981 146 Q CA 1.899 57.707 55.803 0.007 0.000 0.856 146 Q CB -0.175 28.571 28.738 0.013 0.000 0.902 146 Q HN 0.378 nan 8.270 nan 0.000 0.425 147 R N 0.531 121.021 120.500 -0.017 0.000 2.119 147 R HA 0.008 4.348 4.340 0.000 0.000 0.222 147 R C 2.022 178.312 176.300 -0.016 0.000 1.088 147 R CA 0.618 56.706 56.100 -0.020 0.000 0.984 147 R CB -0.061 30.220 30.300 -0.033 0.000 0.884 147 R HN 0.194 nan 8.270 nan 0.000 0.447 148 I N -0.421 120.140 120.570 -0.015 0.000 2.163 148 I HA -0.291 3.879 4.170 0.000 0.000 0.243 148 I C 1.968 178.085 176.117 0.002 0.000 1.085 148 I CA 1.147 62.443 61.300 -0.006 0.000 1.347 148 I CB -0.320 37.680 38.000 -0.000 0.000 1.044 148 I HN -0.020 nan 8.210 nan 0.000 0.408 149 V N 1.043 120.959 119.914 0.004 0.000 2.287 149 V HA -0.360 3.760 4.120 0.000 0.000 0.248 149 V C 2.562 178.658 176.094 0.003 0.000 1.053 149 V CA 2.286 64.590 62.300 0.007 0.000 1.027 149 V CB -0.738 31.091 31.823 0.010 0.000 0.646 149 V HN 0.425 nan 8.190 nan 0.000 0.447 150 K N -0.241 120.159 120.400 -0.000 0.000 2.044 150 K HA -0.157 4.163 4.320 0.000 0.000 0.210 150 K C 1.507 178.106 176.600 -0.002 0.000 1.049 150 K CA 2.016 58.301 56.287 -0.002 0.000 0.927 150 K CB -0.281 32.216 32.500 -0.006 0.000 0.713 150 K HN 0.606 nan 8.250 nan 0.000 0.443 151 G N -0.796 108.002 108.800 -0.004 0.000 2.227 151 G HA2 -0.189 3.771 3.960 0.000 0.000 0.168 151 G HA3 -0.189 3.771 3.960 0.000 0.000 0.168 151 G C 0.326 175.221 174.900 -0.007 0.000 1.006 151 G CA 0.383 45.482 45.100 -0.003 0.000 0.684 151 G HN 0.429 nan 8.290 nan 0.000 0.489 152 D N -0.262 120.131 120.400 -0.012 0.000 2.110 152 D HA 0.259 4.899 4.640 0.000 0.000 0.202 152 D C 1.287 177.572 176.300 -0.024 0.000 0.975 152 D CA 1.326 55.316 54.000 -0.018 0.000 0.839 152 D CB 0.380 41.168 40.800 -0.020 0.000 0.996 152 D HN 0.307 nan 8.370 nan 0.000 0.464 153 V N 1.319 121.217 119.914 -0.027 0.000 2.532 153 V HA 0.135 4.255 4.120 0.000 0.000 0.295 153 V C 0.275 176.355 176.094 -0.025 0.000 1.041 153 V CA -0.319 61.959 62.300 -0.037 0.000 0.926 153 V CB 1.881 33.675 31.823 -0.048 0.000 0.992 153 V HN 0.077 nan 8.190 nan 0.000 0.457 154 D N 2.026 122.410 120.400 -0.027 0.000 2.338 154 D HA 0.382 5.022 4.640 0.000 0.000 0.208 154 D C 0.460 176.773 176.300 0.021 0.000 0.997 154 D CA 0.944 54.943 54.000 -0.002 0.000 0.880 154 D CB 1.201 42.001 40.800 0.001 0.000 0.980 154 D HN 0.654 nan 8.370 nan 0.000 0.509 155 A N 0.015 122.842 122.820 0.012 0.000 2.601 155 A HA 0.587 4.907 4.320 0.000 0.000 0.291 155 A C -1.795 175.814 177.584 0.041 0.000 1.075 155 A CA -0.592 51.480 52.037 0.058 0.000 0.671 155 A CB 1.995 21.089 19.000 0.156 0.000 1.277 155 A HN -0.052 nan 8.150 nan 0.000 0.417 156 V N 1.512 121.470 119.914 0.073 0.000 2.932 156 V HA 0.586 4.706 4.120 0.000 0.000 0.307 156 V C -1.430 174.748 176.094 0.140 0.000 1.147 156 V CA -0.575 61.773 62.300 0.079 0.000 0.951 156 V CB 1.777 33.599 31.823 -0.001 0.000 1.031 156 V HN 0.838 nan 8.190 nan 0.000 0.426 157 I N 6.898 127.575 120.570 0.180 0.000 2.352 157 I HA 0.415 4.585 4.170 0.000 0.000 0.290 157 I C -0.376 176.001 176.117 0.433 0.000 1.036 157 I CA 0.114 61.518 61.300 0.174 0.000 1.336 157 I CB 0.679 38.734 38.000 0.091 0.000 1.407 157 I HN 0.655 nan 8.210 nan 0.000 0.497 158 W N 6.072 127.422 121.300 0.084 0.000 2.988 158 W HA 0.224 4.884 4.660 -0.000 0.000 0.355 158 W C -1.041 175.512 176.519 0.057 0.000 1.233 158 W CA -1.051 56.364 57.345 0.117 0.000 1.176 158 W CB 1.793 31.282 29.460 0.049 0.000 1.477 158 W HN 0.525 nan 8.180 nan 0.000 0.582 159 N N 2.150 120.246 118.700 -1.006 0.000 2.406 159 N HA 0.212 4.952 4.740 0.000 0.000 0.265 159 N C -0.105 175.109 175.510 -0.493 0.000 1.203 159 N CA -0.026 52.490 53.050 -0.891 0.000 0.945 159 N CB 0.775 38.584 38.487 -1.129 0.000 1.165 159 N HN 0.349 nan 8.380 nan 0.000 0.485 163 E N 2.131 122.320 120.200 -0.019 0.000 2.233 163 E HA -0.320 4.030 4.350 0.000 0.000 0.210 163 E C 1.354 177.950 176.600 -0.006 0.000 1.046 163 E CA 2.197 58.590 56.400 -0.013 0.000 0.844 163 E CB 0.060 29.750 29.700 -0.016 0.000 0.741 163 E HN 0.768 nan 8.360 nan 0.000 0.465 164 N N -0.407 118.289 118.700 -0.006 0.000 2.333 164 N HA -0.113 4.627 4.740 0.000 0.000 0.183 164 N C 1.645 177.156 175.510 0.002 0.000 1.030 164 N CA 0.825 53.873 53.050 -0.003 0.000 0.867 164 N CB 0.082 38.566 38.487 -0.005 0.000 1.027 164 N HN 0.020 nan 8.380 nan 0.000 0.435 165 E N 0.942 121.145 120.200 0.004 0.000 2.097 165 E HA -0.134 4.216 4.350 0.000 0.000 0.196 165 E C 1.930 178.539 176.600 0.015 0.000 1.000 165 E CA 0.827 57.233 56.400 0.011 0.000 0.804 165 E CB -0.241 29.468 29.700 0.016 0.000 0.740 165 E HN 0.236 nan 8.360 nan 0.000 0.454 166 L N 0.518 121.750 121.223 0.015 0.000 1.989 166 L HA -0.106 4.234 4.340 0.000 0.000 0.211 166 L C 1.269 178.148 176.870 0.014 0.000 1.071 166 L CA 1.483 56.334 54.840 0.018 0.000 0.749 166 L CB -1.227 40.842 42.059 0.016 0.000 0.890 166 L HN 0.095 nan 8.230 nan 0.000 0.431 170 G N 1.536 110.344 108.800 0.013 0.000 2.147 170 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 170 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 170 G C -0.011 174.899 174.900 0.016 0.000 1.005 170 G CA 0.649 45.757 45.100 0.013 0.000 0.713 170 G HN 0.210 nan 8.290 nan 0.000 0.515 171 L N -0.578 120.656 121.223 0.017 0.000 2.365 171 L HA 0.847 5.187 4.340 0.000 0.000 0.267 171 L C 0.510 177.392 176.870 0.018 0.000 1.033 171 L CA -1.046 53.807 54.840 0.021 0.000 0.802 171 L CB 1.430 43.505 42.059 0.026 0.000 1.267 171 L HN 0.505 nan 8.230 nan 0.000 0.457 172 E N 0.093 120.305 120.200 0.020 0.000 2.340 172 E HA 0.762 5.112 4.350 0.000 0.000 0.273 172 E C -1.588 175.019 176.600 0.012 0.000 0.891 172 E CA -1.107 55.302 56.400 0.015 0.000 0.757 172 E CB 2.191 31.900 29.700 0.015 0.000 1.231 172 E HN 0.548 nan 8.360 nan 0.000 0.439 173 A N 1.949 124.770 122.820 0.002 0.000 2.304 173 A HA 0.555 4.875 4.320 0.000 0.000 0.314 173 A C -0.620 176.947 177.584 -0.027 0.000 1.187 173 A CA -0.693 51.337 52.037 -0.012 0.000 0.810 173 A CB 1.176 20.168 19.000 -0.015 0.000 1.183 173 A HN 0.538 nan 8.150 nan 0.000 0.487 174 T N 5.340 119.866 114.554 -0.046 0.000 2.749 174 T HA 0.502 4.852 4.350 0.000 0.000 0.287 174 T C -2.650 171.986 174.700 -0.105 0.000 0.970 174 T CA -1.013 61.052 62.100 -0.058 0.000 0.980 174 T CB 1.107 69.951 68.868 -0.041 0.000 0.924 174 T HN 0.414 nan 8.240 nan 0.000 0.456 175 P HA 0.138 nan 4.420 nan 0.000 0.268 175 P C -0.513 176.697 177.300 -0.150 0.000 1.208 175 P CA -0.317 62.721 63.100 -0.103 0.000 0.777 175 P CB 0.466 32.133 31.700 -0.055 0.000 0.875 176 L N 1.663 122.744 121.223 -0.237 0.000 2.305 176 L HA 0.240 4.580 4.340 0.000 0.000 0.281 176 L C 1.061 177.806 176.870 -0.207 0.000 1.085 176 L CA -0.519 54.060 54.840 -0.435 0.000 0.813 176 L CB 0.487 41.938 42.059 -1.013 0.000 1.157 176 L HN 0.394 nan 8.230 nan 0.000 0.436 177 T N -0.877 113.658 114.554 -0.030 0.000 2.972 177 T HA 0.009 4.359 4.350 0.000 0.000 0.245 177 T C 0.454 175.291 174.700 0.229 0.000 0.977 177 T CA -0.147 62.023 62.100 0.117 0.000 1.266 177 T CB -0.257 68.688 68.868 0.128 0.000 0.985 177 T HN 0.795 nan 8.240 nan 0.000 0.605 178 D N -0.152 120.360 120.400 0.187 0.000 3.429 178 D HA -0.187 4.454 4.640 0.000 0.000 0.200 178 D C 0.137 176.553 176.300 0.193 0.000 1.351 178 D CA 1.940 56.036 54.000 0.160 0.000 2.227 178 D CB -1.525 39.341 40.800 0.110 0.000 1.277 178 D HN 0.777 nan 8.370 nan 0.000 0.455 179 D N 2.586 123.146 120.400 0.266 0.000 2.586 179 D HA -0.039 4.601 4.640 0.000 0.000 0.234 179 D C -1.189 175.145 176.300 0.057 0.000 1.132 179 D CA -0.438 53.627 54.000 0.107 0.000 0.860 179 D CB 1.181 41.971 40.800 -0.018 0.000 1.159 179 D HN 0.122 nan 8.370 nan 0.000 0.490 180 P HA -0.140 nan 4.420 nan 0.000 0.221 180 P C 1.019 178.275 177.300 -0.073 0.000 1.145 180 P CA 0.938 64.028 63.100 -0.016 0.000 0.795 180 P CB 0.279 31.961 31.700 -0.030 0.000 0.775 181 R N -1.353 119.017 120.500 -0.216 0.000 2.148 181 R HA -0.024 4.316 4.340 0.000 0.000 0.227 181 R C 2.163 178.318 176.300 -0.242 0.000 1.103 181 R CA 1.010 56.943 56.100 -0.279 0.000 0.983 181 R CB -0.951 29.100 30.300 -0.415 0.000 0.874 181 R HN 0.190 nan 8.270 nan 0.000 0.451 182 F N 0.177 120.130 119.950 0.005 0.000 2.186 182 F HA -0.104 4.423 4.527 0.000 0.000 0.299 182 F C 1.978 177.794 175.800 0.028 0.000 1.090 182 F CA 0.892 58.898 58.000 0.010 0.000 1.307 182 F CB -0.387 38.630 39.000 0.028 0.000 1.019 182 F HN -0.031 nan 8.300 nan 0.000 0.489 183 L N -0.502 120.818 121.223 0.161 0.000 2.240 183 L HA -0.161 4.179 4.340 0.000 0.000 0.211 183 L C 2.283 179.155 176.870 0.005 0.000 1.106 183 L CA 0.970 55.848 54.840 0.063 0.000 0.793 183 L CB -0.521 41.544 42.059 0.011 0.000 0.927 183 L HN 0.224 nan 8.230 nan 0.000 0.446 184 Q N -0.437 119.361 119.800 -0.004 0.000 2.234 184 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 184 Q C 2.275 178.282 176.000 0.011 0.000 0.980 184 Q CA 1.404 57.192 55.803 -0.024 0.000 0.869 184 Q CB -0.138 28.568 28.738 -0.052 0.000 0.912 184 Q HN 0.540 nan 8.270 nan 0.000 0.436 185 A N 0.860 123.715 122.820 0.057 0.000 2.019 185 A HA -0.155 4.165 4.320 0.000 0.000 0.219 185 A C 2.183 179.905 177.584 0.230 0.000 1.164 185 A CA 1.745 53.859 52.037 0.129 0.000 0.644 185 A CB -0.616 18.450 19.000 0.109 0.000 0.805 185 A HN 0.493 nan 8.150 nan 0.000 0.449 186 T N -2.341 112.307 114.554 0.156 0.000 3.129 186 T HA 0.131 4.481 4.350 0.000 0.000 0.251 186 T C 0.463 175.235 174.700 0.120 0.000 1.117 186 T CA 0.426 62.609 62.100 0.139 0.000 1.034 186 T CB -0.178 68.707 68.868 0.027 0.000 0.968 186 T HN 0.554 nan 8.240 nan 0.000 0.526 187 E N 1.301 121.537 120.200 0.061 0.000 2.146 187 E HA 0.566 4.916 4.350 0.000 0.000 0.282 187 E C -0.520 176.037 176.600 -0.072 0.000 0.989 187 E CA -0.851 55.552 56.400 0.004 0.000 0.799 187 E CB 1.090 30.766 29.700 -0.040 0.000 1.088 187 E HN 0.415 nan 8.360 nan 0.000 0.397 188 A N 3.932 126.723 122.820 -0.048 0.000 2.401 188 A HA 0.464 4.784 4.320 0.000 0.000 0.259 188 A C -0.113 177.384 177.584 -0.146 0.000 1.103 188 A CA -0.355 51.559 52.037 -0.206 0.000 0.789 188 A CB 0.557 19.585 19.000 0.046 0.000 1.035 188 A HN 0.576 nan 8.150 nan 0.000 0.491 189 V N 0.547 120.342 119.914 -0.199 0.000 3.102 189 V HA 0.861 4.981 4.120 0.000 0.000 0.312 189 V C -0.670 175.389 176.094 -0.058 0.000 1.135 189 V CA -0.766 61.481 62.300 -0.088 0.000 1.022 189 V CB 1.699 33.481 31.823 -0.068 0.000 1.056 189 V HN 0.680 nan 8.190 nan 0.000 0.436 190 V N 3.348 123.260 119.914 -0.004 0.000 2.495 190 V HA 0.557 4.677 4.120 0.000 0.000 0.298 190 V C -0.191 175.914 176.094 0.020 0.000 1.031 190 V CA -0.428 61.884 62.300 0.021 0.000 0.871 190 V CB 1.370 33.234 31.823 0.069 0.000 0.988 190 V HN 0.823 nan 8.190 nan 0.000 0.432 191 L N 4.428 125.657 121.223 0.011 0.000 2.331 191 L HA 0.826 5.166 4.340 0.000 0.000 0.275 191 L C 0.367 177.242 176.870 0.009 0.000 1.022 191 L CA -0.193 54.652 54.840 0.010 0.000 0.812 191 L CB 2.291 44.350 42.059 -0.000 0.000 1.257 191 L HN 0.862 nan 8.230 nan 0.000 0.435 192 T N -1.267 113.290 114.554 0.005 0.000 2.887 192 T HA 0.525 4.875 4.350 0.000 0.000 0.292 192 T C -0.197 174.487 174.700 -0.027 0.000 1.087 192 T CA -1.142 60.955 62.100 -0.004 0.000 1.009 192 T CB 1.333 70.203 68.868 0.004 0.000 1.203 192 T HN 0.429 nan 8.240 nan 0.000 0.518 193 R N 0.494 120.969 120.500 -0.042 0.000 2.640 193 R HA 0.175 4.515 4.340 0.000 0.000 0.270 193 R C 1.425 177.662 176.300 -0.104 0.000 1.024 193 R CA -0.126 55.935 56.100 -0.066 0.000 1.085 193 R CB 0.328 30.585 30.300 -0.071 0.000 0.963 193 R HN 0.504 nan 8.270 nan 0.000 0.426 194 V N 1.968 121.820 119.914 -0.104 0.000 2.594 194 V HA -0.201 3.919 4.120 0.000 0.000 0.253 194 V C 0.773 176.696 176.094 -0.285 0.000 1.069 194 V CA 2.083 64.306 62.300 -0.128 0.000 1.082 194 V CB -0.165 31.616 31.823 -0.070 0.000 0.680 194 V HN 0.684 nan 8.190 nan 0.000 0.469 195 D N -0.711 119.493 120.400 -0.328 0.000 2.349 195 D HA 0.070 4.710 4.640 0.000 0.000 0.214 195 D C 0.652 176.545 176.300 -0.677 0.000 1.063 195 D CA 0.197 53.846 54.000 -0.586 0.000 0.847 195 D CB -0.022 40.610 40.800 -0.280 0.000 0.933 195 D HN 0.406 nan 8.370 nan 0.000 0.513 196 D N 0.204 120.369 120.400 -0.391 0.000 2.608 196 D HA -0.046 4.594 4.640 0.000 0.000 0.224 196 D C 0.725 176.938 176.300 -0.146 0.000 1.123 196 D CA -0.257 53.624 54.000 -0.199 0.000 1.030 196 D CB -0.327 40.419 40.800 -0.092 0.000 1.093 196 D HN 0.061 nan 8.370 nan 0.000 0.497 197 Y N 0.569 120.885 120.300 0.026 0.000 2.165 197 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 197 Y C -0.968 174.952 175.900 0.034 0.000 1.155 197 Y CA 0.403 58.518 58.100 0.027 0.000 1.164 197 Y CB -1.855 36.617 38.460 0.021 0.000 0.978 197 Y HN 0.327 nan 8.280 nan 0.000 0.513 201 Q N 0.817 120.681 119.800 0.107 0.000 2.230 201 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 201 Q C 1.952 177.984 176.000 0.054 0.000 0.963 201 Q CA 0.928 56.777 55.803 0.077 0.000 0.866 201 Q CB 0.172 28.956 28.738 0.077 0.000 0.931 201 Q HN 0.250 nan 8.270 nan 0.000 0.452 202 L N 0.295 121.562 121.223 0.075 0.000 2.027 202 L HA -0.094 4.246 4.340 0.000 0.000 0.206 202 L C 2.113 178.989 176.870 0.010 0.000 1.074 202 L CA 1.353 56.229 54.840 0.060 0.000 0.745 202 L CB -0.669 41.468 42.059 0.130 0.000 0.898 202 L HN 0.145 nan 8.230 nan 0.000 0.433 203 L N -0.820 120.454 121.223 0.085 0.000 2.012 203 L HA -0.268 4.072 4.340 0.000 0.000 0.210 203 L C 2.811 179.671 176.870 -0.016 0.000 1.073 203 L CA 1.529 56.409 54.840 0.068 0.000 0.748 203 L CB -0.360 41.796 42.059 0.161 0.000 0.891 203 L HN 0.283 nan 8.230 nan 0.000 0.431 204 R N -0.668 119.838 120.500 0.010 0.000 2.105 204 R HA -0.169 4.171 4.340 0.000 0.000 0.239 204 R C 2.337 178.614 176.300 -0.039 0.000 1.135 204 R CA 1.380 57.477 56.100 -0.005 0.000 0.967 204 R CB -0.404 29.905 30.300 0.016 0.000 0.861 204 R HN 0.395 nan 8.270 nan 0.000 0.442 205 A N 0.594 123.384 122.820 -0.051 0.000 1.855 205 A HA -0.129 4.191 4.320 0.000 0.000 0.215 205 A C 2.317 179.828 177.584 -0.122 0.000 1.191 205 A CA 1.774 53.769 52.037 -0.070 0.000 0.613 205 A CB -0.673 18.293 19.000 -0.056 0.000 0.829 205 A HN 0.262 nan 8.150 nan 0.000 0.442 206 V N -2.408 117.378 119.914 -0.214 0.000 2.535 206 V HA 0.105 4.225 4.120 0.000 0.000 0.246 206 V C 1.059 176.976 176.094 -0.296 0.000 1.045 206 V CA 0.615 62.718 62.300 -0.328 0.000 1.058 206 V CB -0.980 30.456 31.823 -0.645 0.000 0.689 206 V HN 0.099 nan 8.190 nan 0.000 0.461 207 V N 3.074 122.842 119.914 -0.243 0.000 2.530 207 V HA 0.343 4.463 4.120 0.000 0.000 0.282 207 V C -0.247 175.801 176.094 -0.077 0.000 1.048 207 V CA 0.069 62.276 62.300 -0.155 0.000 0.997 207 V CB 0.952 32.725 31.823 -0.083 0.000 0.987 207 V HN 0.606 nan 8.190 nan 0.000 0.477 208 D N 4.232 124.602 120.400 -0.051 0.000 2.427 208 D HA 0.184 4.824 4.640 0.000 0.000 0.226 208 D C 0.868 177.183 176.300 0.025 0.000 1.076 208 D CA -0.483 53.515 54.000 -0.003 0.000 0.849 208 D CB 1.403 42.207 40.800 0.008 0.000 1.052 208 D HN 0.579 nan 8.370 nan 0.000 0.515 209 K N 3.730 124.154 120.400 0.040 0.000 2.020 209 K HA -0.267 4.053 4.320 0.000 0.000 0.212 209 K C 1.782 178.428 176.600 0.076 0.000 1.050 209 K CA 1.151 57.469 56.287 0.052 0.000 0.929 209 K CB -0.252 32.281 32.500 0.055 0.000 0.714 209 K HN 0.556 nan 8.250 nan 0.000 0.443 210 H N 0.072 119.151 119.070 0.015 0.000 2.352 210 H HA -0.125 4.431 4.556 0.000 0.000 0.299 210 H C 1.790 177.137 175.328 0.032 0.000 1.097 210 H CA 1.835 57.897 56.048 0.023 0.000 1.311 210 H CB -0.036 29.737 29.762 0.017 0.000 1.377 210 H HN 0.415 nan 8.280 nan 0.000 0.504 211 A N 1.739 124.595 122.820 0.060 0.000 1.883 211 A HA -0.146 4.174 4.320 0.000 0.000 0.217 211 A C 2.796 180.378 177.584 -0.003 0.000 1.186 211 A CA 1.394 53.443 52.037 0.020 0.000 0.624 211 A CB -1.115 17.920 19.000 0.058 0.000 0.822 211 A HN 0.517 nan 8.150 nan 0.000 0.444 212 L N -0.940 120.280 121.223 -0.005 0.000 2.012 212 L HA -0.200 4.140 4.340 0.000 0.000 0.210 212 L C 2.319 179.190 176.870 0.001 0.000 1.073 212 L CA 1.443 56.275 54.840 -0.013 0.000 0.748 212 L CB -0.266 41.786 42.059 -0.011 0.000 0.891 212 L HN 0.296 nan 8.230 nan 0.000 0.431 213 L N 0.062 121.266 121.223 -0.032 0.000 2.046 213 L HA -0.166 4.174 4.340 0.000 0.000 0.208 213 L C 2.850 179.681 176.870 -0.065 0.000 1.077 213 L CA 2.040 56.855 54.840 -0.042 0.000 0.747 213 L CB -1.791 40.229 42.059 -0.064 0.000 0.896 213 L HN 0.337 nan 8.230 nan 0.000 0.432 214 A N -1.599 121.127 122.820 -0.157 0.000 1.898 214 A HA -0.262 4.058 4.320 0.000 0.000 0.216 214 A C 2.299 179.887 177.584 0.007 0.000 1.181 214 A CA 1.641 53.600 52.037 -0.131 0.000 0.620 214 A CB -0.890 17.985 19.000 -0.208 0.000 0.819 214 A HN 0.596 nan 8.150 nan 0.000 0.442 215 H N -0.788 118.250 119.070 -0.053 0.000 2.319 215 H HA -0.200 4.356 4.556 0.000 0.000 0.299 215 H C 2.278 177.609 175.328 0.005 0.000 1.092 215 H CA 1.898 57.939 56.048 -0.010 0.000 1.302 215 H CB -0.067 29.698 29.762 0.006 0.000 1.373 215 H HN 0.609 nan 8.280 nan 0.000 0.497 216 Q N -0.261 119.684 119.800 0.242 0.000 2.077 216 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 216 Q C 2.171 178.224 176.000 0.088 0.000 0.989 216 Q CA 1.947 57.846 55.803 0.160 0.000 0.853 216 Q CB 0.085 28.879 28.738 0.093 0.000 0.907 216 Q HN 0.574 nan 8.270 nan 0.000 0.418 217 Q N -0.073 119.753 119.800 0.043 0.000 2.230 217 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 217 Q C 1.968 177.967 176.000 -0.001 0.000 0.963 217 Q CA 1.059 56.870 55.803 0.013 0.000 0.866 217 Q CB -0.095 28.641 28.738 -0.003 0.000 0.931 217 Q HN 0.431 nan 8.270 nan 0.000 0.452 218 R N -0.179 120.312 120.500 -0.015 0.000 2.115 218 R HA -0.032 4.308 4.340 0.000 0.000 0.230 218 R C 2.288 178.564 176.300 -0.039 0.000 1.111 218 R CA 0.849 56.922 56.100 -0.045 0.000 0.976 218 R CB -0.132 30.111 30.300 -0.095 0.000 0.870 218 R HN 0.046 nan 8.270 nan 0.000 0.445 219 V N 0.358 120.266 119.914 -0.010 0.000 2.379 219 V HA -0.164 3.956 4.120 0.000 0.000 0.245 219 V C 2.238 178.348 176.094 0.026 0.000 1.044 219 V CA 1.354 63.669 62.300 0.027 0.000 1.036 219 V CB -0.092 31.796 31.823 0.109 0.000 0.664 219 V HN 0.097 nan 8.190 nan 0.000 0.453 220 V N 0.932 120.859 119.914 0.021 0.000 2.515 220 V HA -0.158 3.962 4.120 0.000 0.000 0.250 220 V C 2.504 178.593 176.094 -0.008 0.000 1.058 220 V CA 2.038 64.340 62.300 0.004 0.000 1.064 220 V CB -0.452 31.369 31.823 -0.003 0.000 0.675 220 V HN 0.756 nan 8.190 nan 0.000 0.461 221 S N -0.169 115.525 115.700 -0.010 0.000 2.561 221 S HA 0.190 4.660 4.470 0.000 0.000 0.225 221 S C 1.716 176.309 174.600 -0.013 0.000 0.977 221 S CA 0.763 58.954 58.200 -0.015 0.000 0.926 221 S CB 0.336 63.526 63.200 -0.016 0.000 0.769 221 S HN 1.098 nan 8.310 nan 0.000 0.533 222 G N 1.345 110.139 108.800 -0.009 0.000 2.179 222 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 222 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 222 G C 0.684 175.576 174.900 -0.013 0.000 0.977 222 G CA 0.388 45.484 45.100 -0.007 0.000 0.641 222 G HN 0.507 nan 8.290 nan 0.000 0.533 223 E N -0.250 119.938 120.200 -0.020 0.000 2.274 223 E HA -0.014 4.336 4.350 0.000 0.000 0.194 223 E C 1.221 177.800 176.600 -0.035 0.000 0.996 223 E CA 1.313 57.697 56.400 -0.026 0.000 0.840 223 E CB 0.235 29.918 29.700 -0.029 0.000 0.772 223 E HN 0.807 nan 8.360 nan 0.000 0.491 224 Q N 0.466 120.241 119.800 -0.042 0.000 2.359 224 Q HA 0.163 4.503 4.340 0.000 0.000 0.274 224 Q C -1.106 174.880 176.000 -0.024 0.000 1.074 224 Q CA -0.632 55.137 55.803 -0.057 0.000 0.810 224 Q CB 1.848 30.507 28.738 -0.132 0.000 1.342 224 Q HN -0.265 nan 8.270 nan 0.000 0.427 225 E N 3.043 123.239 120.200 -0.006 0.000 2.313 225 E HA 0.390 4.740 4.350 0.000 0.000 0.272 225 E C -2.302 174.339 176.600 0.068 0.000 1.038 225 E CA -1.836 54.582 56.400 0.030 0.000 0.863 225 E CB 0.929 30.642 29.700 0.021 0.000 1.060 225 E HN 0.505 nan 8.360 nan 0.000 0.402 226 P HA 0.166 nan 4.420 nan 0.000 0.277 226 P C -0.774 176.617 177.300 0.152 0.000 1.240 226 P CA -0.463 62.784 63.100 0.245 0.000 0.798 226 P CB 0.819 32.758 31.700 0.398 0.000 0.979 227 S N 1.905 117.735 115.700 0.218 0.000 2.789 227 S HA 0.677 5.147 4.470 0.000 0.000 0.286 227 S C -1.376 173.343 174.600 0.198 0.000 1.153 227 S CA -0.548 57.699 58.200 0.079 0.000 1.084 227 S CB -0.441 62.824 63.200 0.107 0.000 1.036 227 S HN 0.448 nan 8.310 nan 0.000 0.484 228 Y N 0.000 120.422 120.300 0.204 0.000 2.660 228 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 228 Y CA 0.000 58.292 58.100 0.320 0.000 1.940 228 Y CB 0.000 38.629 38.460 0.281 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758