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 1o66_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAKNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGLT PQSVFAXXXX DATA SEQUENCE XXXXXXXKAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.201 58.200 0.001 0.000 1.107 0 S CB 0.000 63.201 63.200 0.002 0.000 0.593 1 L N 1.937 123.168 121.223 0.013 0.000 2.416 1 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 1 L C -0.369 176.517 176.870 0.026 0.000 1.161 1 L CA -0.651 54.204 54.840 0.027 0.000 0.845 1 L CB -0.020 42.060 42.059 0.036 0.000 1.119 1 L HN 0.479 nan 8.230 nan 0.000 0.464 2 I N 2.638 123.229 120.570 0.035 0.000 2.337 2 I HA 0.178 4.347 4.170 -0.000 0.000 0.291 2 I C 0.698 176.846 176.117 0.052 0.000 1.046 2 I CA 0.152 61.470 61.300 0.030 0.000 1.324 2 I CB 0.601 38.611 38.000 0.017 0.000 1.409 2 I HN 0.678 nan 8.210 nan 0.000 0.494 3 T N 2.368 116.942 114.554 0.032 0.000 2.927 3 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 3 T C 1.253 175.964 174.700 0.019 0.000 1.040 3 T CA -0.703 61.415 62.100 0.030 0.000 1.010 3 T CB 1.863 70.737 68.868 0.009 0.000 1.177 3 T HN 0.149 nan 8.240 nan 0.000 0.546 4 V N 1.461 121.384 119.914 0.014 0.000 2.392 4 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 4 V C 2.777 178.873 176.094 0.003 0.000 1.059 4 V CA 2.345 64.650 62.300 0.008 0.000 1.051 4 V CB -1.294 30.532 31.823 0.005 0.000 0.658 4 V HN 0.998 nan 8.190 nan 0.000 0.455 5 N N -0.155 118.545 118.700 0.001 0.000 2.120 5 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 5 N C 1.784 177.293 175.510 -0.001 0.000 1.024 5 N CA 1.841 54.890 53.050 -0.001 0.000 0.852 5 N CB -0.007 38.478 38.487 -0.003 0.000 1.003 5 N HN 0.510 nan 8.380 nan 0.000 0.424 6 T N 1.782 116.337 114.554 0.001 0.000 2.684 6 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 6 T C 1.962 176.661 174.700 -0.003 0.000 1.036 6 T CA 1.037 63.136 62.100 -0.000 0.000 1.148 6 T CB -0.260 68.610 68.868 0.003 0.000 0.863 6 T HN 0.215 nan 8.240 nan 0.000 0.436 7 L N 0.697 121.919 121.223 -0.001 0.000 2.083 7 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 7 L C 2.886 179.753 176.870 -0.006 0.000 1.083 7 L CA 1.359 56.196 54.840 -0.005 0.000 0.752 7 L CB -0.708 41.349 42.059 -0.004 0.000 0.899 7 L HN 0.327 nan 8.230 nan 0.000 0.433 8 Q N 0.138 119.936 119.800 -0.004 0.000 2.119 8 Q HA -0.082 4.257 4.340 -0.000 0.000 0.201 8 Q C 0.793 176.790 176.000 -0.005 0.000 0.972 8 Q CA 0.912 56.713 55.803 -0.004 0.000 0.847 8 Q CB -0.016 28.721 28.738 -0.002 0.000 0.903 8 Q HN 0.471 nan 8.270 nan 0.000 0.433 12 A N 1.483 124.299 122.820 -0.007 0.000 1.908 12 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 12 A C 2.095 179.675 177.584 -0.006 0.000 1.181 12 A CA 2.158 54.192 52.037 -0.005 0.000 0.627 12 A CB -0.579 18.418 19.000 -0.005 0.000 0.818 12 A HN 0.456 nan 8.150 nan 0.000 0.445 13 A N -2.161 120.655 122.820 -0.007 0.000 2.218 13 A HA 0.417 4.736 4.320 -0.000 0.000 0.209 13 A C 1.804 179.383 177.584 -0.008 0.000 1.168 13 A CA 1.198 53.231 52.037 -0.007 0.000 0.804 13 A CB -0.806 18.189 19.000 -0.007 0.000 0.834 13 A HN 1.922 nan 8.150 nan 0.000 0.482 14 G N -0.448 108.346 108.800 -0.010 0.000 2.143 14 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 14 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 14 G C -0.025 174.867 174.900 -0.014 0.000 0.991 14 G CA 0.394 45.487 45.100 -0.011 0.000 0.689 14 G HN 0.745 nan 8.290 nan 0.000 0.522 15 E N 0.998 121.189 120.200 -0.015 0.000 2.105 15 E HA 0.349 4.699 4.350 -0.000 0.000 0.285 15 E C 0.343 176.929 176.600 -0.024 0.000 1.055 15 E CA -0.808 55.581 56.400 -0.019 0.000 0.843 15 E CB 0.325 30.014 29.700 -0.018 0.000 1.067 15 E HN 0.043 nan 8.360 nan 0.000 0.398 16 K N 4.007 124.390 120.400 -0.029 0.000 2.448 16 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 16 K C 0.126 176.699 176.600 -0.044 0.000 1.009 16 K CA 0.147 56.412 56.287 -0.035 0.000 0.995 16 K CB 0.325 32.801 32.500 -0.040 0.000 0.917 16 K HN 0.527 nan 8.250 nan 0.000 0.481 17 I N 2.196 122.743 120.570 -0.037 0.000 2.365 17 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 17 I C 0.705 176.797 176.117 -0.041 0.000 1.004 17 I CA -0.393 60.886 61.300 -0.035 0.000 1.311 17 I CB 1.435 39.422 38.000 -0.022 0.000 1.401 17 I HN 0.566 nan 8.210 nan 0.000 0.491 21 T N -0.387 114.044 114.554 -0.205 0.000 2.899 21 T HA 0.780 5.129 4.350 -0.000 0.000 0.295 21 T C -0.205 174.167 174.700 -0.545 0.000 1.033 21 T CA -0.142 61.762 62.100 -0.327 0.000 1.084 21 T CB 1.783 70.486 68.868 -0.275 0.000 0.979 21 T HN 0.833 nan 8.240 nan 0.000 0.532 22 A N 1.828 124.225 122.820 -0.706 0.000 2.459 22 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 22 A C -0.771 176.464 177.584 -0.582 0.000 1.039 22 A CA -1.013 50.677 52.037 -0.578 0.000 0.698 22 A CB 0.821 19.681 19.000 -0.234 0.000 1.261 22 A HN 0.952 nan 8.150 nan 0.000 0.405 23 Y N 0.311 120.633 120.300 0.037 0.000 2.540 23 Y HA 0.330 4.879 4.550 -0.000 0.000 0.257 23 Y C 0.538 176.547 175.900 0.182 0.000 1.090 23 Y CA -0.186 57.944 58.100 0.049 0.000 1.242 23 Y CB 0.906 39.304 38.460 -0.102 0.000 1.325 23 Y HN 0.641 nan 8.280 nan 0.000 0.544 24 E N -0.007 120.347 120.200 0.255 0.000 2.343 24 E HA 0.239 4.589 4.350 -0.000 0.000 0.270 24 E C 0.202 176.878 176.600 0.127 0.000 0.895 24 E CA 0.120 56.654 56.400 0.224 0.000 0.767 24 E CB 2.001 31.898 29.700 0.328 0.000 1.248 24 E HN 0.067 nan 8.360 nan 0.000 0.440 25 S N 0.458 116.193 115.700 0.058 0.000 2.356 25 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 25 S C 1.775 176.372 174.600 -0.004 0.000 1.032 25 S CA 1.553 59.759 58.200 0.009 0.000 1.005 25 S CB -0.177 63.012 63.200 -0.018 0.000 0.867 25 S HN 0.341 nan 8.310 nan 0.000 0.449 26 S N 1.509 117.193 115.700 -0.027 0.000 2.348 26 S HA 0.048 4.517 4.470 -0.000 0.000 0.221 26 S C 1.492 175.993 174.600 -0.165 0.000 1.033 26 S CA 1.548 59.666 58.200 -0.136 0.000 1.010 26 S CB -0.691 62.363 63.200 -0.244 0.000 0.891 26 S HN 0.588 nan 8.310 nan 0.000 0.442 27 F N 1.706 121.631 119.950 -0.041 0.000 2.234 27 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 27 F C 2.512 178.264 175.800 -0.081 0.000 1.087 27 F CA 0.688 58.647 58.000 -0.068 0.000 1.340 27 F CB -0.480 38.473 39.000 -0.078 0.000 1.031 27 F HN 0.180 nan 8.300 nan 0.000 0.500 28 A N 0.142 123.020 122.820 0.096 0.000 1.877 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 28 A C 2.403 179.980 177.584 -0.012 0.000 1.186 28 A CA 1.749 53.794 52.037 0.013 0.000 0.620 28 A CB -1.271 17.723 19.000 -0.010 0.000 0.822 28 A HN 0.308 nan 8.150 nan 0.000 0.443 29 A N -0.380 122.426 122.820 -0.022 0.000 1.902 29 A HA 0.121 4.440 4.320 -0.000 0.000 0.217 29 A C 1.496 179.057 177.584 -0.038 0.000 1.181 29 A CA 1.114 53.129 52.037 -0.037 0.000 0.623 29 A CB -0.747 18.224 19.000 -0.048 0.000 0.818 29 A HN 0.648 nan 8.150 nan 0.000 0.443 33 D N 1.015 121.398 120.400 -0.027 0.000 2.219 33 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 33 D C 1.660 177.945 176.300 -0.026 0.000 0.970 33 D CA 1.594 55.578 54.000 -0.026 0.000 0.851 33 D CB 0.083 40.866 40.800 -0.029 0.000 0.943 33 D HN 0.211 nan 8.370 nan 0.000 0.488 34 A N -0.910 121.893 122.820 -0.028 0.000 2.238 34 A HA 0.454 4.774 4.320 -0.000 0.000 0.208 34 A C 1.818 179.384 177.584 -0.030 0.000 1.177 34 A CA 0.834 52.853 52.037 -0.030 0.000 0.804 34 A CB -0.410 18.570 19.000 -0.034 0.000 0.823 34 A HN 0.474 nan 8.150 nan 0.000 0.482 35 G N -1.817 106.967 108.800 -0.027 0.000 2.163 35 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.213 35 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.213 35 G C 0.127 175.011 174.900 -0.025 0.000 0.991 35 G CA -0.042 45.041 45.100 -0.028 0.000 0.653 35 G HN 0.687 nan 8.290 nan 0.000 0.518 36 V N 1.374 121.278 119.914 -0.017 0.000 2.521 36 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 36 V C 0.942 177.025 176.094 -0.017 0.000 1.034 36 V CA 0.319 62.616 62.300 -0.004 0.000 1.045 36 V CB 1.129 32.952 31.823 -0.001 0.000 0.974 36 V HN 0.479 nan 8.190 nan 0.000 0.480 40 L N 4.765 125.928 121.223 -0.101 0.000 2.259 40 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 40 L C -0.278 176.548 176.870 -0.075 0.000 1.051 40 L CA -0.012 54.785 54.840 -0.072 0.000 0.824 40 L CB 1.452 43.481 42.059 -0.051 0.000 1.206 40 L HN 0.335 nan 8.230 nan 0.000 0.429 41 V N 6.360 126.261 119.914 -0.022 0.000 2.287 41 V HA 0.431 4.551 4.120 -0.000 0.000 0.246 41 V C 1.119 177.288 176.094 0.124 0.000 1.165 41 V CA 0.030 62.366 62.300 0.060 0.000 1.088 41 V CB -0.358 31.508 31.823 0.071 0.000 1.242 41 V HN 0.885 nan 8.190 nan 0.000 0.497 42 G N 2.607 111.531 108.800 0.208 0.000 2.437 42 G HA2 0.392 4.352 3.960 -0.000 0.000 0.319 42 G HA3 0.392 4.352 3.960 -0.000 0.000 0.319 42 G C 0.622 175.613 174.900 0.152 0.000 1.158 42 G CA -0.288 44.919 45.100 0.177 0.000 0.899 42 G HN 0.695 nan 8.290 nan 0.000 0.502 43 D N -0.737 119.722 120.400 0.098 0.000 2.392 43 D HA -0.142 4.498 4.640 -0.000 0.000 0.228 43 D C 2.029 178.329 176.300 0.000 0.000 1.003 43 D CA 0.868 54.901 54.000 0.055 0.000 0.917 43 D CB -0.258 40.597 40.800 0.092 0.000 0.890 43 D HN 0.282 nan 8.370 nan 0.000 0.532 44 S N 0.411 116.126 115.700 0.025 0.000 2.507 44 S HA -0.155 4.314 4.470 -0.000 0.000 0.235 44 S C 1.980 176.445 174.600 -0.226 0.000 0.988 44 S CA 0.684 58.871 58.200 -0.021 0.000 0.944 44 S CB -0.863 62.394 63.200 0.096 0.000 0.762 44 S HN 0.449 nan 8.310 nan 0.000 0.526 45 L N 0.730 121.699 121.223 -0.425 0.000 2.362 45 L HA 0.336 4.676 4.340 -0.000 0.000 0.219 45 L C 1.359 177.990 176.870 -0.399 0.000 1.134 45 L CA 0.570 54.927 54.840 -0.806 0.000 0.807 45 L CB -1.727 39.745 42.059 -0.978 0.000 0.927 45 L HN 0.210 nan 8.230 nan 0.000 0.447 49 V N 0.723 120.418 119.914 -0.366 0.000 2.581 49 V HA -0.064 4.056 4.120 -0.000 0.000 0.240 49 V C 2.200 178.243 176.094 -0.084 0.000 1.054 49 V CA 1.914 64.079 62.300 -0.225 0.000 1.076 49 V CB -0.424 31.203 31.823 -0.326 0.000 0.748 49 V HN 0.576 nan 8.190 nan 0.000 0.474 50 Q N 0.334 120.080 119.800 -0.091 0.000 2.389 50 Q HA 0.193 4.533 4.340 -0.000 0.000 0.204 50 Q C 1.640 177.634 176.000 -0.011 0.000 0.944 50 Q CA 0.737 56.525 55.803 -0.025 0.000 0.908 50 Q CB 0.288 29.016 28.738 -0.018 0.000 1.002 50 Q HN 0.729 nan 8.270 nan 0.000 0.493 51 G N 1.826 110.616 108.800 -0.018 0.000 2.143 51 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 51 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 51 G C -0.027 174.874 174.900 0.001 0.000 0.991 51 G CA 0.189 45.294 45.100 0.009 0.000 0.689 51 G HN 0.205 nan 8.290 nan 0.000 0.522 52 R N -0.619 119.874 120.500 -0.013 0.000 2.580 52 R HA 0.524 4.864 4.340 -0.000 0.000 0.267 52 R C 1.406 177.696 176.300 -0.016 0.000 1.125 52 R CA -0.101 55.995 56.100 -0.006 0.000 1.188 52 R CB 0.488 30.788 30.300 -0.000 0.000 1.155 52 R HN 0.165 nan 8.270 nan 0.000 0.586 53 K N 0.144 120.545 120.400 0.000 0.000 2.400 53 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 53 K C 0.460 177.041 176.600 -0.031 0.000 1.033 53 K CA 0.480 56.761 56.287 -0.009 0.000 1.021 53 K CB 0.367 32.884 32.500 0.027 0.000 0.808 53 K HN 0.601 nan 8.250 nan 0.000 0.505 54 S N -1.380 114.312 115.700 -0.013 0.000 2.688 54 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 54 S C 0.591 175.174 174.600 -0.028 0.000 1.175 54 S CA -0.552 57.616 58.200 -0.053 0.000 0.818 54 S CB 1.393 64.568 63.200 -0.041 0.000 1.157 54 S HN 0.062 nan 8.310 nan 0.000 0.482 55 T N -0.835 113.695 114.554 -0.040 0.000 3.081 55 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 55 T C 1.501 176.224 174.700 0.039 0.000 1.100 55 T CA 0.220 62.320 62.100 -0.001 0.000 1.038 55 T CB -0.569 68.306 68.868 0.012 0.000 0.962 55 T HN 0.357 nan 8.240 nan 0.000 0.516 56 L N 1.602 122.821 121.223 -0.006 0.000 2.079 56 L HA 0.118 4.457 4.340 -0.000 0.000 0.210 56 L C -0.546 176.397 176.870 0.121 0.000 1.081 56 L CA 1.491 56.308 54.840 -0.038 0.000 0.752 56 L CB -1.395 40.487 42.059 -0.294 0.000 0.896 56 L HN 0.250 nan 8.230 nan 0.000 0.433 57 P HA -0.021 nan 4.420 nan 0.000 0.237 57 P C 0.172 177.535 177.300 0.105 0.000 1.178 57 P CA 0.354 63.511 63.100 0.096 0.000 0.766 57 P CB 0.097 31.832 31.700 0.058 0.000 0.876 58 V N 0.953 120.933 119.914 0.110 0.000 2.673 58 V HA 0.064 4.183 4.120 -0.000 0.000 0.303 58 V C 1.034 177.208 176.094 0.134 0.000 1.046 58 V CA 0.293 62.658 62.300 0.107 0.000 1.126 58 V CB 0.340 32.221 31.823 0.095 0.000 0.934 58 V HN 0.199 nan 8.190 nan 0.000 0.487 59 S N 4.496 120.265 115.700 0.115 0.000 2.722 59 S HA 0.494 4.963 4.470 -0.000 0.000 0.292 59 S C 0.582 175.249 174.600 0.111 0.000 1.135 59 S CA -0.719 57.546 58.200 0.109 0.000 1.003 59 S CB 1.557 64.806 63.200 0.082 0.000 1.067 59 S HN 0.500 nan 8.310 nan 0.000 0.546 60 L N 0.947 122.228 121.223 0.097 0.000 2.083 60 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 60 L C 2.677 179.600 176.870 0.088 0.000 1.083 60 L CA 1.721 56.613 54.840 0.088 0.000 0.752 60 L CB -0.871 41.230 42.059 0.071 0.000 0.899 60 L HN 0.924 nan 8.230 nan 0.000 0.433 61 R N -0.316 120.231 120.500 0.078 0.000 2.081 61 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 61 R C 0.493 176.862 176.300 0.115 0.000 1.131 61 R CA 0.998 57.143 56.100 0.075 0.000 0.960 61 R CB -0.233 30.092 30.300 0.042 0.000 0.856 61 R HN 0.409 nan 8.270 nan 0.000 0.436 65 Y N 2.057 122.360 120.300 0.006 0.000 2.114 65 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 65 Y C 2.596 178.440 175.900 -0.093 0.000 1.143 65 Y CA 2.369 60.426 58.100 -0.072 0.000 1.135 65 Y CB -0.593 37.776 38.460 -0.151 0.000 0.980 65 Y HN 0.451 nan 8.280 nan 0.000 0.499 66 H N -1.092 117.957 119.070 -0.034 0.000 2.423 66 H HA -0.093 4.462 4.556 -0.000 0.000 0.297 66 H C 2.091 177.373 175.328 -0.077 0.000 1.075 66 H CA 1.746 57.730 56.048 -0.107 0.000 1.342 66 H CB -0.420 29.396 29.762 0.090 0.000 1.395 66 H HN 0.379 nan 8.280 nan 0.000 0.530 67 T N 0.833 115.431 114.554 0.073 0.000 2.708 67 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 67 T C 1.875 176.559 174.700 -0.026 0.000 1.037 67 T CA 1.223 63.341 62.100 0.029 0.000 1.146 67 T CB -0.038 68.852 68.868 0.037 0.000 0.865 67 T HN 0.497 nan 8.240 nan 0.000 0.435 68 E N 0.206 120.372 120.200 -0.057 0.000 2.085 68 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 68 E C 2.526 179.058 176.600 -0.113 0.000 0.994 68 E CA 1.212 57.569 56.400 -0.072 0.000 0.801 68 E CB -0.325 29.335 29.700 -0.066 0.000 0.743 68 E HN 0.466 nan 8.360 nan 0.000 0.453 69 C N 0.354 119.529 119.300 -0.209 0.000 2.413 69 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 69 C C 2.768 177.711 174.990 -0.079 0.000 1.228 69 C CA 0.431 59.335 59.018 -0.189 0.000 1.731 69 C CB -0.745 26.823 27.740 -0.287 0.000 2.042 69 C HN 0.266 nan 8.230 nan 0.000 0.468 70 V N 1.363 121.250 119.914 -0.045 0.000 2.343 70 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 70 V C 2.684 178.750 176.094 -0.047 0.000 1.051 70 V CA 2.160 64.442 62.300 -0.029 0.000 1.036 70 V CB -1.224 30.585 31.823 -0.024 0.000 0.654 70 V HN 0.614 nan 8.190 nan 0.000 0.451 71 A N -0.267 122.523 122.820 -0.050 0.000 2.019 71 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 71 A C 2.333 179.898 177.584 -0.031 0.000 1.164 71 A CA 1.420 53.430 52.037 -0.044 0.000 0.644 71 A CB -0.449 18.537 19.000 -0.024 0.000 0.805 71 A HN 0.507 nan 8.150 nan 0.000 0.449 72 R N -1.119 119.360 120.500 -0.034 0.000 2.236 72 R HA -0.033 4.307 4.340 -0.000 0.000 0.208 72 R C 2.057 178.341 176.300 -0.027 0.000 1.036 72 R CA 0.883 56.966 56.100 -0.027 0.000 1.001 72 R CB -0.162 30.119 30.300 -0.032 0.000 0.896 72 R HN 0.529 nan 8.270 nan 0.000 0.464 73 G N 0.589 109.370 108.800 -0.031 0.000 2.608 73 G HA2 0.144 4.104 3.960 -0.000 0.000 0.210 73 G HA3 0.144 4.104 3.960 -0.000 0.000 0.210 73 G C 0.448 175.328 174.900 -0.033 0.000 1.139 73 G CA 0.214 45.296 45.100 -0.031 0.000 0.812 73 G HN 0.303 nan 8.290 nan 0.000 0.529 74 A N -0.150 122.646 122.820 -0.041 0.000 2.386 74 A HA 0.575 4.895 4.320 -0.000 0.000 0.248 74 A C 1.025 178.588 177.584 -0.035 0.000 1.082 74 A CA 0.246 52.254 52.037 -0.049 0.000 0.789 74 A CB 0.963 19.914 19.000 -0.082 0.000 1.025 74 A HN 0.153 nan 8.150 nan 0.000 0.490 75 K N 0.832 121.214 120.400 -0.029 0.000 2.524 75 K HA 0.112 4.432 4.320 -0.000 0.000 0.210 75 K C 1.357 177.957 176.600 0.001 0.000 1.340 75 K CA 0.911 57.192 56.287 -0.011 0.000 0.880 75 K CB -0.465 32.028 32.500 -0.011 0.000 1.616 75 K HN 0.769 nan 8.250 nan 0.000 0.457 76 N N 0.618 119.313 118.700 -0.007 0.000 2.454 76 N HA 0.335 5.075 4.740 -0.000 0.000 0.177 76 N C 0.679 176.187 175.510 -0.003 0.000 1.049 76 N CA 0.587 53.639 53.050 0.004 0.000 0.887 76 N CB 0.069 38.555 38.487 -0.001 0.000 1.095 76 N HN 0.425 nan 8.380 nan 0.000 0.446 80 V N 4.253 124.126 119.914 -0.069 0.000 2.417 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 80 V C 0.013 176.093 176.094 -0.025 0.000 1.024 80 V CA -0.408 61.871 62.300 -0.035 0.000 0.861 80 V CB 1.859 33.661 31.823 -0.035 0.000 0.985 80 V HN 0.730 nan 8.190 nan 0.000 0.436 81 S N 2.987 118.678 115.700 -0.014 0.000 2.473 81 S HA 0.408 4.878 4.470 -0.000 0.000 0.307 81 S C -0.613 173.979 174.600 -0.014 0.000 1.094 81 S CA -0.687 57.513 58.200 0.001 0.000 1.070 81 S CB 1.338 64.544 63.200 0.010 0.000 1.019 81 S HN 0.752 nan 8.310 nan 0.000 0.480 82 D N 2.133 122.537 120.400 0.006 0.000 2.389 82 D HA 0.182 4.821 4.640 -0.000 0.000 0.247 82 D C -0.258 176.011 176.300 -0.052 0.000 1.128 82 D CA 0.082 54.072 54.000 -0.017 0.000 0.884 82 D CB 0.694 41.518 40.800 0.039 0.000 1.194 82 D HN 0.387 nan 8.370 nan 0.000 0.441 83 L N 5.460 126.573 121.223 -0.184 0.000 2.313 83 L HA 0.242 4.582 4.340 -0.000 0.000 0.282 83 L C -1.780 175.055 176.870 -0.058 0.000 1.092 83 L CA -1.527 53.172 54.840 -0.235 0.000 0.831 83 L CB 1.001 42.643 42.059 -0.694 0.000 1.159 83 L HN 0.144 nan 8.230 nan 0.000 0.442 84 P HA -0.010 nan 4.420 nan 0.000 0.274 84 P C -0.471 177.062 177.300 0.387 0.000 1.237 84 P CA -0.520 62.724 63.100 0.239 0.000 0.793 84 P CB 0.702 32.511 31.700 0.182 0.000 0.977 85 F N 1.729 121.826 119.950 0.245 0.000 2.623 85 F HA 0.244 4.770 4.527 -0.000 0.000 0.383 85 F C 1.561 177.437 175.800 0.126 0.000 1.077 85 F CA 2.220 60.337 58.000 0.194 0.000 1.268 85 F CB -0.400 38.682 39.000 0.137 0.000 1.053 85 F HN 0.755 nan 8.300 nan 0.000 0.571 86 G N 3.297 111.647 108.800 -0.750 0.000 2.241 86 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.244 86 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.244 86 G C 0.893 175.681 174.900 -0.187 0.000 0.998 86 G CA 0.163 44.954 45.100 -0.515 0.000 0.621 86 G HN 1.447 nan 8.290 nan 0.000 0.519 87 A N -0.407 122.409 122.820 -0.007 0.000 2.178 87 A HA 0.589 4.909 4.320 -0.000 0.000 0.211 87 A C 1.537 179.227 177.584 0.176 0.000 1.157 87 A CA 1.955 54.052 52.037 0.100 0.000 0.780 87 A CB -0.226 18.866 19.000 0.154 0.000 0.828 87 A HN 1.662 nan 8.150 nan 0.000 0.476 88 Y N -3.598 116.677 120.300 -0.041 0.000 2.515 88 Y HA 0.389 4.939 4.550 -0.000 0.000 0.267 88 Y C 1.244 177.144 175.900 -0.001 0.000 1.058 88 Y CA -0.014 58.081 58.100 -0.008 0.000 1.231 88 Y CB -0.188 38.277 38.460 0.009 0.000 1.350 88 Y HN 0.131 nan 8.280 nan 0.000 0.554 89 Q N 1.107 120.568 119.800 -0.566 0.000 2.451 89 Q HA 0.024 4.363 4.340 -0.000 0.000 0.206 89 Q C 1.897 177.822 176.000 -0.126 0.000 0.947 89 Q CA 0.877 56.465 55.803 -0.358 0.000 0.937 89 Q CB 0.100 28.598 28.738 -0.400 0.000 1.025 89 Q HN 0.683 nan 8.270 nan 0.000 0.511 90 Q N 0.403 120.135 119.800 -0.114 0.000 2.119 90 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 90 Q C -0.042 175.939 176.000 -0.032 0.000 0.972 90 Q CA 1.193 56.957 55.803 -0.065 0.000 0.847 90 Q CB 0.437 29.143 28.738 -0.055 0.000 0.903 90 Q HN 0.370 nan 8.270 nan 0.000 0.433 91 S N -2.401 113.286 115.700 -0.022 0.000 2.615 91 S HA 0.163 4.633 4.470 -0.000 0.000 0.268 91 S C -0.057 174.519 174.600 -0.040 0.000 1.146 91 S CA -0.528 57.650 58.200 -0.037 0.000 0.818 91 S CB 0.770 63.937 63.200 -0.054 0.000 1.111 91 S HN 0.327 nan 8.310 nan 0.000 0.465 92 K N 0.262 120.578 120.400 -0.141 0.000 2.211 92 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 92 K C 1.022 177.517 176.600 -0.175 0.000 1.050 92 K CA 1.669 57.834 56.287 -0.204 0.000 0.945 92 K CB -0.351 31.845 32.500 -0.506 0.000 0.732 92 K HN 0.519 nan 8.250 nan 0.000 0.451 93 E N 1.519 121.597 120.200 -0.204 0.000 2.072 93 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 93 E C 2.151 178.863 176.600 0.187 0.000 0.985 93 E CA 1.216 57.640 56.400 0.040 0.000 0.801 93 E CB -0.112 29.589 29.700 0.002 0.000 0.750 93 E HN 0.444 nan 8.360 nan 0.000 0.452 94 Q N 0.194 120.056 119.800 0.103 0.000 2.079 94 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 94 Q C 2.084 178.181 176.000 0.162 0.000 0.974 94 Q CA 1.489 57.360 55.803 0.114 0.000 0.840 94 Q CB -0.151 28.623 28.738 0.060 0.000 0.898 94 Q HN 0.289 nan 8.270 nan 0.000 0.430 95 A N 0.474 123.409 122.820 0.193 0.000 1.908 95 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 95 A C 1.836 179.553 177.584 0.221 0.000 1.181 95 A CA 1.393 53.574 52.037 0.240 0.000 0.627 95 A CB -0.997 18.166 19.000 0.272 0.000 0.818 95 A HN 0.618 nan 8.150 nan 0.000 0.445 96 F N 0.980 121.049 119.950 0.199 0.000 2.134 96 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 96 F C 2.492 178.367 175.800 0.126 0.000 1.097 96 F CA 1.167 59.287 58.000 0.201 0.000 1.264 96 F CB -0.490 38.711 39.000 0.334 0.000 1.001 96 F HN 0.247 nan 8.300 nan 0.000 0.479 97 A N 0.518 123.385 122.820 0.079 0.000 1.902 97 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 97 A C 2.430 179.956 177.584 -0.096 0.000 1.181 97 A CA 1.956 53.974 52.037 -0.030 0.000 0.623 97 A CB -1.607 17.454 19.000 0.101 0.000 0.818 97 A HN 0.523 nan 8.150 nan 0.000 0.443 98 A N -0.224 122.583 122.820 -0.021 0.000 1.877 98 A HA 0.180 4.499 4.320 -0.000 0.000 0.216 98 A C 2.515 180.055 177.584 -0.073 0.000 1.186 98 A CA 2.091 54.120 52.037 -0.012 0.000 0.620 98 A CB -1.038 17.995 19.000 0.057 0.000 0.822 98 A HN 1.079 nan 8.150 nan 0.000 0.443 99 A N -0.168 122.583 122.820 -0.116 0.000 1.933 99 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 99 A C 2.474 179.930 177.584 -0.215 0.000 1.175 99 A CA 2.004 53.953 52.037 -0.146 0.000 0.628 99 A CB -0.948 17.978 19.000 -0.124 0.000 0.814 99 A HN 1.054 nan 8.150 nan 0.000 0.444 100 A N -0.159 122.430 122.820 -0.385 0.000 1.933 100 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 100 A C 1.919 179.401 177.584 -0.170 0.000 1.175 100 A CA 1.591 53.406 52.037 -0.370 0.000 0.628 100 A CB -0.476 18.188 19.000 -0.560 0.000 0.814 100 A HN 0.644 nan 8.150 nan 0.000 0.444 101 E N -0.241 119.886 120.200 -0.123 0.000 2.072 101 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 101 E C 0.516 177.097 176.600 -0.032 0.000 0.985 101 E CA 0.193 56.561 56.400 -0.053 0.000 0.801 101 E CB -0.249 29.437 29.700 -0.024 0.000 0.750 101 E HN 0.583 nan 8.360 nan 0.000 0.452 105 A N -0.301 122.526 122.820 0.012 0.000 2.206 105 A HA 0.460 4.780 4.320 -0.000 0.000 0.211 105 A C 1.891 179.488 177.584 0.021 0.000 1.158 105 A CA 1.616 53.664 52.037 0.018 0.000 0.761 105 A CB -0.518 18.496 19.000 0.023 0.000 0.801 105 A HN 2.272 nan 8.150 nan 0.000 0.473 106 G N -2.660 106.162 108.800 0.037 0.000 2.227 106 G HA2 0.229 4.189 3.960 -0.000 0.000 0.168 106 G HA3 0.229 4.189 3.960 -0.000 0.000 0.168 106 G C 0.388 175.347 174.900 0.098 0.000 1.006 106 G CA 0.019 45.156 45.100 0.062 0.000 0.684 106 G HN 1.341 nan 8.290 nan 0.000 0.489 107 A N 0.410 123.275 122.820 0.076 0.000 2.386 107 A HA 0.701 5.021 4.320 -0.000 0.000 0.248 107 A C 0.305 178.028 177.584 0.232 0.000 1.082 107 A CA 0.240 52.324 52.037 0.078 0.000 0.789 107 A CB 0.207 19.226 19.000 0.032 0.000 1.025 107 A HN 0.561 nan 8.150 nan 0.000 0.490 111 K N 2.718 123.064 120.400 -0.090 0.000 2.221 111 K HA 0.906 5.226 4.320 -0.000 0.000 0.258 111 K C -1.157 175.337 176.600 -0.176 0.000 0.944 111 K CA -0.813 55.419 56.287 -0.093 0.000 0.823 111 K CB 1.792 34.270 32.500 -0.037 0.000 1.113 111 K HN 1.064 nan 8.250 nan 0.000 0.431 112 L N -0.226 120.891 121.223 -0.177 0.000 2.371 112 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 112 L C -1.116 175.711 176.870 -0.070 0.000 1.006 112 L CA -0.632 54.047 54.840 -0.269 0.000 0.818 112 L CB 1.923 43.811 42.059 -0.285 0.000 1.354 112 L HN 0.567 nan 8.230 nan 0.000 0.415 113 E N 0.536 120.771 120.200 0.058 0.000 2.183 113 E HA 0.796 5.146 4.350 -0.000 0.000 0.271 113 E C -0.389 176.220 176.600 0.016 0.000 0.919 113 E CA -0.745 55.671 56.400 0.026 0.000 0.781 113 E CB 1.959 31.661 29.700 0.003 0.000 1.140 113 E HN 1.118 nan 8.360 nan 0.000 0.402 114 G N 1.014 109.787 108.800 -0.045 0.000 2.329 114 G HA2 0.297 4.257 3.960 -0.000 0.000 0.308 114 G HA3 0.297 4.257 3.960 -0.000 0.000 0.308 114 G C -0.229 174.614 174.900 -0.096 0.000 1.587 114 G CA -0.540 44.451 45.100 -0.182 0.000 0.978 114 G HN 0.615 nan 8.290 nan 0.000 0.685 115 G N -1.012 107.762 108.800 -0.044 0.000 2.783 115 G HA2 0.518 4.478 3.960 -0.000 0.000 0.182 115 G HA3 0.518 4.478 3.960 -0.000 0.000 0.182 115 G C 1.583 176.396 174.900 -0.144 0.000 1.516 115 G CA 0.755 45.904 45.100 0.082 0.000 1.079 115 G HN 1.367 nan 8.290 nan 0.000 0.573 116 V N 1.112 121.014 119.914 -0.019 0.000 2.370 116 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 116 V C 1.835 177.896 176.094 -0.054 0.000 1.068 116 V CA 1.799 64.046 62.300 -0.088 0.000 1.061 116 V CB -1.168 30.673 31.823 0.030 0.000 0.656 116 V HN 0.598 nan 8.190 nan 0.000 0.455 120 E N 0.614 120.808 120.200 -0.010 0.000 2.153 120 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 120 E C 1.623 178.274 176.600 0.085 0.000 0.988 120 E CA 1.863 58.284 56.400 0.035 0.000 0.811 120 E CB -0.043 29.667 29.700 0.018 0.000 0.746 120 E HN 0.527 nan 8.360 nan 0.000 0.466 121 T N -0.171 114.430 114.554 0.078 0.000 2.812 121 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 121 T C 1.815 176.631 174.700 0.193 0.000 1.042 121 T CA 1.506 63.689 62.100 0.137 0.000 1.140 121 T CB -0.356 68.581 68.868 0.115 0.000 0.870 121 T HN 0.217 nan 8.240 nan 0.000 0.445 122 T N 1.678 116.328 114.554 0.161 0.000 2.684 122 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 122 T C 1.903 176.692 174.700 0.148 0.000 1.036 122 T CA 1.401 63.598 62.100 0.161 0.000 1.148 122 T CB -0.255 68.756 68.868 0.239 0.000 0.863 122 T HN 0.503 nan 8.240 nan 0.000 0.436 123 E N -0.225 120.059 120.200 0.141 0.000 2.051 123 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 123 E C 1.980 178.672 176.600 0.153 0.000 0.991 123 E CA 0.982 57.454 56.400 0.121 0.000 0.799 123 E CB -0.229 29.533 29.700 0.102 0.000 0.748 123 E HN 0.471 nan 8.360 nan 0.000 0.449 124 F N 1.300 121.273 119.950 0.039 0.000 2.095 124 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 124 F C 1.982 177.821 175.800 0.064 0.000 1.104 124 F CA 1.429 59.448 58.000 0.031 0.000 1.232 124 F CB -0.124 38.901 39.000 0.041 0.000 0.987 124 F HN 0.013 nan 8.300 nan 0.000 0.475 125 L N -0.531 120.833 121.223 0.235 0.000 2.044 125 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 125 L C 1.802 178.724 176.870 0.087 0.000 1.075 125 L CA 0.675 55.634 54.840 0.198 0.000 0.747 125 L CB -1.076 41.111 42.059 0.213 0.000 0.903 125 L HN 0.202 nan 8.230 nan 0.000 0.435 129 G N 1.273 110.082 108.800 0.016 0.000 2.143 129 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 129 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 129 G C 0.059 174.979 174.900 0.033 0.000 0.981 129 G CA 0.112 45.225 45.100 0.022 0.000 0.665 129 G HN 0.236 nan 8.290 nan 0.000 0.528 130 I N 1.661 122.264 120.570 0.054 0.000 2.330 130 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 130 I C -2.179 173.956 176.117 0.030 0.000 1.025 130 I CA -2.238 59.087 61.300 0.040 0.000 1.197 130 I CB 1.661 39.693 38.000 0.055 0.000 1.358 130 I HN -0.154 nan 8.210 nan 0.000 0.467 131 P HA 0.090 nan 4.420 nan 0.000 0.268 131 P C -0.726 176.578 177.300 0.007 0.000 1.205 131 P CA -0.021 63.087 63.100 0.013 0.000 0.771 131 P CB 0.855 32.562 31.700 0.013 0.000 0.858 132 V N 3.410 123.325 119.914 0.002 0.000 2.540 132 V HA 0.284 4.403 4.120 -0.000 0.000 0.302 132 V C -0.221 175.848 176.094 -0.041 0.000 1.035 132 V CA -0.515 61.774 62.300 -0.018 0.000 0.873 132 V CB 2.091 33.911 31.823 -0.004 0.000 0.992 132 V HN 0.673 nan 8.190 nan 0.000 0.428 133 C N 5.662 124.924 119.300 -0.063 0.000 2.239 133 C HA 0.813 5.273 4.460 -0.000 0.000 0.325 133 C C 0.751 175.667 174.990 -0.125 0.000 1.231 133 C CA -0.544 58.426 59.018 -0.079 0.000 1.652 133 C CB -0.544 27.157 27.740 -0.066 0.000 2.284 133 C HN 1.038 nan 8.230 nan 0.000 0.499 134 A N 5.284 127.991 122.820 -0.189 0.000 2.269 134 A HA 0.380 4.700 4.320 -0.000 0.000 0.302 134 A C -0.287 177.188 177.584 -0.181 0.000 1.266 134 A CA -0.117 51.700 52.037 -0.366 0.000 0.894 134 A CB -0.108 18.409 19.000 -0.806 0.000 1.147 134 A HN 1.030 nan 8.150 nan 0.000 0.537 135 H N 3.553 122.495 119.070 -0.213 0.000 2.705 135 H HA 0.573 5.129 4.556 -0.000 0.000 0.291 135 H C -0.117 175.172 175.328 -0.065 0.000 1.085 135 H CA -0.638 55.347 56.048 -0.105 0.000 1.357 135 H CB 0.329 30.056 29.762 -0.060 0.000 1.419 135 H HN 0.736 nan 8.280 nan 0.000 0.462 136 I N 1.755 122.471 120.570 0.245 0.000 3.170 136 I HA 0.804 4.974 4.170 -0.000 0.000 0.312 136 I C 0.619 176.844 176.117 0.180 0.000 1.085 136 I CA -0.292 61.108 61.300 0.167 0.000 0.999 136 I CB 1.976 40.051 38.000 0.124 0.000 1.233 136 I HN 0.817 nan 8.210 nan 0.000 0.467 137 G N 1.890 110.760 108.800 0.117 0.000 2.545 137 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.240 137 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.240 137 G C -0.782 174.164 174.900 0.076 0.000 1.172 137 G CA -0.095 45.057 45.100 0.087 0.000 0.949 137 G HN 0.824 nan 8.290 nan 0.000 0.574 138 L N 3.241 124.504 121.223 0.067 0.000 2.342 138 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 138 L C 0.983 177.870 176.870 0.027 0.000 1.095 138 L CA 1.026 55.894 54.840 0.046 0.000 0.843 138 L CB -0.514 41.571 42.059 0.043 0.000 1.201 138 L HN 1.073 nan 8.230 nan 0.000 0.445 139 T N 3.345 117.874 114.554 -0.041 0.000 2.743 139 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 139 T C -1.823 172.823 174.700 -0.090 0.000 0.972 139 T CA -1.808 60.184 62.100 -0.180 0.000 0.967 139 T CB 1.309 70.073 68.868 -0.174 0.000 0.926 139 T HN 0.373 nan 8.240 nan 0.000 0.459 140 P HA -0.111 nan 4.420 nan 0.000 0.218 140 P C 1.488 178.741 177.300 -0.078 0.000 1.146 140 P CA 0.991 64.052 63.100 -0.065 0.000 0.813 140 P CB 0.095 31.783 31.700 -0.020 0.000 0.778 141 Q N -0.840 118.952 119.800 -0.013 0.000 2.437 141 Q HA -0.048 4.292 4.340 -0.000 0.000 0.210 141 Q C 1.316 177.326 176.000 0.017 0.000 0.972 141 Q CA 1.351 57.180 55.803 0.044 0.000 0.903 141 Q CB -0.262 28.635 28.738 0.265 0.000 0.967 141 Q HN 0.321 nan 8.270 nan 0.000 0.486 142 S N -1.540 114.169 115.700 0.016 0.000 2.602 142 S HA 0.107 4.577 4.470 -0.000 0.000 0.240 142 S C 1.291 175.862 174.600 -0.047 0.000 0.992 142 S CA -0.347 57.873 58.200 0.033 0.000 0.971 142 S CB 0.636 63.887 63.200 0.085 0.000 0.855 142 S HN 0.140 nan 8.310 nan 0.000 0.481 143 V N 1.212 121.025 119.914 -0.169 0.000 2.380 143 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 143 V C 1.600 177.507 176.094 -0.311 0.000 1.063 143 V CA 1.984 64.110 62.300 -0.290 0.000 1.055 143 V CB -0.772 30.766 31.823 -0.475 0.000 0.657 143 V HN 0.703 nan 8.190 nan 0.000 0.455 144 F N 0.273 120.179 119.950 -0.072 0.000 2.558 144 F HA 0.286 4.812 4.527 -0.000 0.000 0.298 144 F C 1.428 177.202 175.800 -0.043 0.000 1.119 144 F CA 0.352 58.314 58.000 -0.064 0.000 1.451 144 F CB -0.351 38.596 39.000 -0.089 0.000 1.091 144 F HN 0.248 nan 8.300 nan 0.000 0.563 158 A N 1.270 124.104 122.820 0.023 0.000 1.877 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 158 A C 2.123 179.721 177.584 0.024 0.000 1.186 158 A CA 2.265 54.315 52.037 0.022 0.000 0.620 158 A CB -0.581 18.429 19.000 0.017 0.000 0.822 158 A HN 0.492 nan 8.150 nan 0.000 0.443 159 Q N -0.859 118.955 119.800 0.023 0.000 2.230 159 Q HA -0.003 4.336 4.340 -0.000 0.000 0.202 159 Q C 2.073 178.091 176.000 0.030 0.000 0.963 159 Q CA 1.084 56.901 55.803 0.024 0.000 0.866 159 Q CB -0.279 28.471 28.738 0.020 0.000 0.931 159 Q HN 0.635 nan 8.270 nan 0.000 0.452 160 A N 0.508 123.350 122.820 0.036 0.000 1.898 160 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 160 A C 1.925 179.542 177.584 0.056 0.000 1.181 160 A CA 1.129 53.195 52.037 0.048 0.000 0.620 160 A CB -0.651 18.381 19.000 0.052 0.000 0.819 160 A HN 0.468 nan 8.150 nan 0.000 0.442 161 L N -0.230 121.024 121.223 0.052 0.000 2.046 161 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 161 L C 2.291 179.192 176.870 0.051 0.000 1.077 161 L CA 1.580 56.454 54.840 0.056 0.000 0.747 161 L CB -0.365 41.721 42.059 0.045 0.000 0.896 161 L HN 0.399 nan 8.230 nan 0.000 0.432 162 L N -0.452 120.794 121.223 0.038 0.000 2.083 162 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 162 L C 2.238 179.127 176.870 0.033 0.000 1.083 162 L CA 1.031 55.890 54.840 0.032 0.000 0.752 162 L CB -0.748 41.325 42.059 0.024 0.000 0.899 162 L HN 0.377 nan 8.230 nan 0.000 0.433 163 N N -0.167 118.552 118.700 0.033 0.000 2.188 163 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 163 N C 1.432 176.954 175.510 0.021 0.000 1.018 163 N CA 1.164 54.229 53.050 0.025 0.000 0.858 163 N CB -0.293 38.210 38.487 0.027 0.000 0.989 163 N HN 0.294 nan 8.380 nan 0.000 0.426 164 D N 0.908 121.336 120.400 0.046 0.000 2.097 164 D HA -0.038 4.601 4.640 -0.000 0.000 0.197 164 D C 1.851 178.213 176.300 0.103 0.000 0.984 164 D CA 1.137 55.175 54.000 0.062 0.000 0.826 164 D CB -0.338 40.535 40.800 0.122 0.000 0.973 164 D HN 0.195 nan 8.370 nan 0.000 0.460 165 A N 1.123 124.003 122.820 0.101 0.000 1.877 165 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 165 A C 2.339 179.970 177.584 0.078 0.000 1.186 165 A CA 1.792 53.891 52.037 0.104 0.000 0.620 165 A CB -0.509 18.529 19.000 0.063 0.000 0.822 165 A HN 0.142 nan 8.150 nan 0.000 0.443 166 K N -0.589 119.836 120.400 0.042 0.000 2.057 166 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 166 K C 2.489 179.092 176.600 0.006 0.000 1.049 166 K CA 1.213 57.514 56.287 0.024 0.000 0.931 166 K CB -1.242 31.267 32.500 0.014 0.000 0.714 166 K HN 0.736 nan 8.250 nan 0.000 0.440 167 A N 0.818 123.617 122.820 -0.034 0.000 1.902 167 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 167 A C 2.157 179.668 177.584 -0.121 0.000 1.181 167 A CA 1.778 53.751 52.037 -0.106 0.000 0.623 167 A CB -0.754 18.130 19.000 -0.195 0.000 0.818 167 A HN 0.543 nan 8.150 nan 0.000 0.443 168 H N -0.971 118.097 119.070 -0.003 0.000 2.395 168 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 168 H C 1.951 177.280 175.328 0.001 0.000 1.070 168 H CA 1.728 57.773 56.048 -0.006 0.000 1.356 168 H CB -0.303 29.451 29.762 -0.013 0.000 1.401 168 H HN 0.591 nan 8.280 nan 0.000 0.524 169 D N 0.698 121.169 120.400 0.119 0.000 2.097 169 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 169 D C 1.475 177.803 176.300 0.045 0.000 0.989 169 D CA 1.148 55.188 54.000 0.067 0.000 0.827 169 D CB -0.088 40.740 40.800 0.046 0.000 0.966 169 D HN 0.161 nan 8.370 nan 0.000 0.456 170 D N -0.404 120.014 120.400 0.031 0.000 2.218 170 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 170 D C 1.679 177.993 176.300 0.023 0.000 0.976 170 D CA 1.132 55.144 54.000 0.019 0.000 0.853 170 D CB -0.344 40.459 40.800 0.006 0.000 0.939 170 D HN 0.324 nan 8.370 nan 0.000 0.481 171 A N -0.407 122.432 122.820 0.033 0.000 2.206 171 A HA 0.386 4.706 4.320 -0.000 0.000 0.211 171 A C 1.718 179.335 177.584 0.055 0.000 1.158 171 A CA 1.112 53.176 52.037 0.044 0.000 0.761 171 A CB -0.105 18.928 19.000 0.055 0.000 0.801 171 A HN 0.254 nan 8.150 nan 0.000 0.473 172 G N -1.960 106.871 108.800 0.051 0.000 2.131 172 G HA2 0.164 4.124 3.960 -0.000 0.000 0.201 172 G HA3 0.164 4.124 3.960 -0.000 0.000 0.201 172 G C 0.360 175.286 174.900 0.043 0.000 1.000 172 G CA 0.117 45.241 45.100 0.041 0.000 0.680 172 G HN 1.542 nan 8.290 nan 0.000 0.514 173 A N -0.063 122.793 122.820 0.059 0.000 2.531 173 A HA 0.687 5.007 4.320 -0.000 0.000 0.236 173 A C 1.716 179.311 177.584 0.018 0.000 1.062 173 A CA 1.176 53.236 52.037 0.039 0.000 0.760 173 A CB 0.411 19.435 19.000 0.040 0.000 0.995 173 A HN 1.830 nan 8.150 nan 0.000 0.501 174 A N 2.288 125.111 122.820 0.004 0.000 1.970 174 A HA 0.420 4.740 4.320 -0.000 0.000 0.216 174 A C 0.730 178.310 177.584 -0.007 0.000 1.170 174 A CA 1.483 53.520 52.037 0.001 0.000 0.645 174 A CB -0.052 18.948 19.000 0.000 0.000 0.816 174 A HN 1.055 nan 8.150 nan 0.000 0.447 175 V N -0.921 118.982 119.914 -0.019 0.000 3.012 175 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 175 V C -1.243 174.824 176.094 -0.045 0.000 1.166 175 V CA -0.649 61.634 62.300 -0.028 0.000 0.974 175 V CB 2.128 33.930 31.823 -0.035 0.000 1.040 175 V HN -0.036 nan 8.190 nan 0.000 0.428 176 V N 4.465 124.354 119.914 -0.041 0.000 2.444 176 V HA 0.549 4.669 4.120 -0.000 0.000 0.294 176 V C -0.233 175.823 176.094 -0.064 0.000 1.022 176 V CA -0.289 61.981 62.300 -0.051 0.000 0.850 176 V CB 1.619 33.434 31.823 -0.014 0.000 0.992 176 V HN 0.719 nan 8.190 nan 0.000 0.426 180 C N 2.504 121.672 119.300 -0.220 0.000 3.165 180 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 180 C C 0.013 174.970 174.990 -0.055 0.000 1.188 180 C CA 0.468 59.394 59.018 -0.152 0.000 2.448 180 C CB -2.614 25.090 27.740 -0.061 0.000 1.516 180 C HN 0.410 nan 8.230 nan 0.000 0.491 181 V N 2.712 122.589 119.914 -0.061 0.000 2.876 181 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 181 V C 0.195 176.276 176.094 -0.022 0.000 1.085 181 V CA -0.956 61.329 62.300 -0.025 0.000 0.945 181 V CB 1.853 33.664 31.823 -0.021 0.000 1.017 181 V HN 0.329 nan 8.190 nan 0.000 0.428 182 L N 2.894 124.113 121.223 -0.006 0.000 2.540 182 L HA 0.145 4.485 4.340 -0.000 0.000 0.276 182 L C 1.699 178.561 176.870 -0.012 0.000 1.212 182 L CA 1.309 56.147 54.840 -0.004 0.000 0.893 182 L CB 0.367 42.428 42.059 0.003 0.000 1.138 182 L HN 0.899 nan 8.230 nan 0.000 0.491 183 A N 3.560 126.370 122.820 -0.016 0.000 1.917 183 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 183 A C 2.007 179.581 177.584 -0.017 0.000 1.182 183 A CA 1.872 53.895 52.037 -0.023 0.000 0.633 183 A CB -0.660 18.325 19.000 -0.025 0.000 0.819 183 A HN 0.946 nan 8.150 nan 0.000 0.448 184 E N -0.203 119.992 120.200 -0.009 0.000 2.110 184 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 184 E C 1.893 178.490 176.600 -0.004 0.000 0.988 184 E CA 1.316 57.712 56.400 -0.006 0.000 0.804 184 E CB -0.492 29.207 29.700 -0.002 0.000 0.745 184 E HN 0.555 nan 8.360 nan 0.000 0.458 185 L N 0.158 121.379 121.223 -0.003 0.000 2.072 185 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 185 L C 2.544 179.412 176.870 -0.002 0.000 1.079 185 L CA 1.216 56.056 54.840 0.001 0.000 0.752 185 L CB -0.431 41.630 42.059 0.004 0.000 0.906 185 L HN 0.382 nan 8.230 nan 0.000 0.436 186 A N -0.074 122.740 122.820 -0.010 0.000 1.933 186 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 186 A C 2.328 179.904 177.584 -0.014 0.000 1.175 186 A CA 2.027 54.055 52.037 -0.015 0.000 0.628 186 A CB -0.471 18.511 19.000 -0.029 0.000 0.814 186 A HN 0.441 nan 8.150 nan 0.000 0.444 187 K N 0.015 120.407 120.400 -0.013 0.000 2.057 187 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 187 K C 1.969 178.565 176.600 -0.006 0.000 1.049 187 K CA 1.641 57.920 56.287 -0.012 0.000 0.931 187 K CB -0.184 32.309 32.500 -0.011 0.000 0.714 187 K HN 0.456 nan 8.250 nan 0.000 0.440 188 K N 0.289 120.687 120.400 -0.003 0.000 2.057 188 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 188 K C 2.074 178.676 176.600 0.003 0.000 1.049 188 K CA 1.531 57.819 56.287 0.001 0.000 0.931 188 K CB -0.151 32.352 32.500 0.004 0.000 0.714 188 K HN -0.002 nan 8.250 nan 0.000 0.440 189 V N 1.464 121.380 119.914 0.004 0.000 2.287 189 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 189 V C 2.199 178.296 176.094 0.004 0.000 1.053 189 V CA 2.189 64.494 62.300 0.008 0.000 1.027 189 V CB -0.730 31.099 31.823 0.010 0.000 0.646 189 V HN 0.406 nan 8.190 nan 0.000 0.447 190 T N -0.437 114.115 114.554 -0.002 0.000 2.759 190 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 190 T C 1.724 176.423 174.700 -0.003 0.000 1.042 190 T CA 1.655 63.752 62.100 -0.005 0.000 1.140 190 T CB -0.259 68.603 68.868 -0.011 0.000 0.864 190 T HN 0.605 nan 8.240 nan 0.000 0.455 191 E N 0.401 120.599 120.200 -0.002 0.000 2.358 191 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 191 E C 2.390 178.991 176.600 0.002 0.000 1.010 191 E CA 1.255 57.654 56.400 -0.001 0.000 0.856 191 E CB 0.050 29.750 29.700 -0.001 0.000 0.795 191 E HN 0.648 nan 8.360 nan 0.000 0.504 192 T N -1.962 112.594 114.554 0.004 0.000 3.023 192 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 192 T C 1.008 175.714 174.700 0.009 0.000 1.050 192 T CA 0.013 62.117 62.100 0.007 0.000 1.088 192 T CB -0.284 68.589 68.868 0.009 0.000 0.946 192 T HN 0.005 nan 8.240 nan 0.000 0.480 193 V N 1.713 121.633 119.914 0.010 0.000 2.785 193 V HA 0.631 4.751 4.120 -0.000 0.000 0.300 193 V C 1.549 177.649 176.094 0.009 0.000 1.062 193 V CA -0.127 62.181 62.300 0.013 0.000 1.029 193 V CB 1.201 33.035 31.823 0.019 0.000 1.024 193 V HN 0.388 nan 8.190 nan 0.000 0.477 194 S N 1.608 117.314 115.700 0.011 0.000 2.436 194 S HA -0.039 4.430 4.470 -0.000 0.000 0.228 194 S C 1.014 175.617 174.600 0.006 0.000 1.014 194 S CA 0.463 58.667 58.200 0.007 0.000 0.950 194 S CB -0.835 62.370 63.200 0.008 0.000 0.784 194 S HN 1.397 nan 8.310 nan 0.000 0.504 195 C N 1.318 120.622 119.300 0.007 0.000 2.443 195 C HA 0.747 5.207 4.460 -0.000 0.000 0.369 195 C C -2.743 172.246 174.990 -0.002 0.000 1.241 195 C CA -2.608 56.413 59.018 0.003 0.000 2.413 195 C CB 0.158 27.902 27.740 0.006 0.000 2.451 195 C HN 0.192 nan 8.230 nan 0.000 0.595 196 P HA 0.303 nan 4.420 nan 0.000 0.272 196 P C -0.026 177.264 177.300 -0.017 0.000 1.223 196 P CA 0.528 63.621 63.100 -0.011 0.000 0.784 196 P CB 0.567 32.259 31.700 -0.013 0.000 0.923 197 T N -0.028 114.514 114.554 -0.020 0.000 2.885 197 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 197 T C -0.438 174.241 174.700 -0.034 0.000 1.019 197 T CA -0.692 61.391 62.100 -0.028 0.000 1.010 197 T CB 0.683 69.537 68.868 -0.024 0.000 1.022 197 T HN 0.058 nan 8.240 nan 0.000 0.466 198 I N 1.466 122.007 120.570 -0.048 0.000 2.545 198 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 198 I C 0.559 176.634 176.117 -0.069 0.000 1.040 198 I CA -0.546 60.724 61.300 -0.050 0.000 1.068 198 I CB 1.612 39.579 38.000 -0.055 0.000 1.251 198 I HN 1.070 nan 8.210 nan 0.000 0.424 199 G N 5.138 113.904 108.800 -0.057 0.000 2.574 199 G HA2 0.803 4.763 3.960 -0.000 0.000 0.299 199 G HA3 0.803 4.763 3.960 -0.000 0.000 0.299 199 G C -1.675 173.177 174.900 -0.081 0.000 1.298 199 G CA -0.538 44.511 45.100 -0.084 0.000 0.952 199 G HN 0.529 nan 8.290 nan 0.000 0.477 200 I N 0.479 120.955 120.570 -0.156 0.000 2.563 200 I HA 0.504 4.674 4.170 -0.000 0.000 0.285 200 I C 0.667 176.484 176.117 -0.500 0.000 1.123 200 I CA 0.283 61.455 61.300 -0.214 0.000 1.059 200 I CB 1.242 39.145 38.000 -0.162 0.000 1.229 200 I HN 1.313 nan 8.210 nan 0.000 0.442 201 G N 4.940 113.415 108.800 -0.543 0.000 2.221 201 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.265 201 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.265 201 G C 0.385 175.114 174.900 -0.284 0.000 1.041 201 G CA 0.405 45.129 45.100 -0.626 0.000 0.807 201 G HN 1.282 nan 8.290 nan 0.000 0.502 202 A N -0.786 121.919 122.820 -0.192 0.000 2.609 202 A HA 0.784 5.103 4.320 -0.000 0.000 0.286 202 A C 1.668 179.200 177.584 -0.087 0.000 1.138 202 A CA 1.277 53.243 52.037 -0.118 0.000 0.960 202 A CB 0.149 19.084 19.000 -0.107 0.000 1.208 202 A HN 2.562 nan 8.150 nan 0.000 0.541 203 G N -1.575 107.167 108.800 -0.097 0.000 2.757 203 G HA2 0.280 4.239 3.960 -0.000 0.000 0.638 203 G HA3 0.280 4.239 3.960 -0.000 0.000 0.638 203 G C 0.643 175.481 174.900 -0.103 0.000 1.344 203 G CA -0.339 44.709 45.100 -0.087 0.000 0.855 203 G HN 1.494 nan 8.290 nan 0.000 0.537 204 A N -1.023 121.742 122.820 -0.092 0.000 2.308 204 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 204 A C 1.477 179.029 177.584 -0.053 0.000 1.216 204 A CA 1.378 53.364 52.037 -0.084 0.000 0.864 204 A CB 0.067 19.018 19.000 -0.082 0.000 0.902 204 A HN 0.591 nan 8.150 nan 0.000 0.499 205 D N -0.052 120.321 120.400 -0.044 0.000 2.336 205 D HA 0.061 4.700 4.640 -0.000 0.000 0.229 205 D C 0.242 176.524 176.300 -0.030 0.000 1.061 205 D CA 0.258 54.240 54.000 -0.031 0.000 0.875 205 D CB -0.152 40.633 40.800 -0.025 0.000 0.904 205 D HN 0.355 nan 8.370 nan 0.000 0.525 206 C N 0.720 119.998 119.300 -0.036 0.000 2.480 206 C HA 0.092 4.552 4.460 -0.000 0.000 0.358 206 C C 1.856 176.830 174.990 -0.028 0.000 1.309 206 C CA -0.727 58.271 59.018 -0.033 0.000 2.465 206 C CB 1.051 28.767 27.740 -0.040 0.000 2.379 206 C HN 0.296 nan 8.230 nan 0.000 0.642 207 D N -0.032 120.353 120.400 -0.025 0.000 2.363 207 D HA 0.204 4.844 4.640 -0.000 0.000 0.220 207 D C 0.720 177.007 176.300 -0.023 0.000 0.994 207 D CA 0.801 54.788 54.000 -0.022 0.000 0.890 207 D CB 0.195 40.983 40.800 -0.019 0.000 0.906 207 D HN 0.809 nan 8.370 nan 0.000 0.530 208 G N -0.550 108.237 108.800 -0.023 0.000 2.550 208 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 208 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 208 G C -1.639 173.261 174.900 0.000 0.000 1.402 208 G CA -0.607 44.483 45.100 -0.017 0.000 0.784 208 G HN -0.211 nan 8.290 nan 0.000 0.482 209 Q N -1.062 118.761 119.800 0.037 0.000 2.451 209 Q HA 0.756 5.095 4.340 -0.000 0.000 0.281 209 Q C -1.249 174.865 176.000 0.190 0.000 1.099 209 Q CA -0.932 54.941 55.803 0.116 0.000 0.806 209 Q CB 2.741 31.604 28.738 0.208 0.000 1.419 209 Q HN 0.868 nan 8.270 nan 0.000 0.427 210 V N 1.875 121.904 119.914 0.191 0.000 2.971 210 V HA 0.710 4.829 4.120 -0.000 0.000 0.309 210 V C -1.693 174.497 176.094 0.161 0.000 1.130 210 V CA -0.537 61.856 62.300 0.155 0.000 0.964 210 V CB 2.247 34.090 31.823 0.033 0.000 1.029 210 V HN 0.674 nan 8.190 nan 0.000 0.427 211 L N 4.760 126.014 121.223 0.052 0.000 2.469 211 L HA 0.619 4.959 4.340 -0.000 0.000 0.256 211 L C -0.421 176.437 176.870 -0.020 0.000 1.006 211 L CA -0.850 54.016 54.840 0.044 0.000 0.832 211 L CB 2.294 44.327 42.059 -0.043 0.000 1.421 211 L HN 0.460 nan 8.230 nan 0.000 0.410 218 G N 1.335 110.137 108.800 0.003 0.000 2.273 218 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 218 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 218 G C 0.681 175.565 174.900 -0.027 0.000 1.047 218 G CA 0.491 45.601 45.100 0.017 0.000 0.869 218 G HN 0.229 nan 8.290 nan 0.000 0.502 219 I N -0.939 119.561 120.570 -0.117 0.000 2.439 219 I HA 0.154 4.324 4.170 -0.000 0.000 0.251 219 I C 1.580 177.538 176.117 -0.265 0.000 1.139 219 I CA 0.448 61.597 61.300 -0.252 0.000 1.438 219 I CB -0.878 36.859 38.000 -0.439 0.000 1.085 219 I HN 0.249 nan 8.210 nan 0.000 0.427 220 F N 3.336 123.308 119.950 0.036 0.000 2.389 220 F HA 0.322 4.848 4.527 -0.000 0.000 0.337 220 F C -1.270 174.536 175.800 0.009 0.000 1.112 220 F CA -1.890 56.123 58.000 0.023 0.000 1.192 220 F CB -0.274 38.736 39.000 0.016 0.000 1.185 220 F HN -0.038 nan 8.300 nan 0.000 0.552 221 P HA 0.527 nan 4.420 nan 0.000 0.276 221 P C -0.112 177.243 177.300 0.092 0.000 1.252 221 P CA -0.095 63.069 63.100 0.107 0.000 0.802 221 P CB 1.316 33.065 31.700 0.081 0.000 1.035 222 G N -0.126 108.705 108.800 0.052 0.000 2.592 222 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.684 222 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.684 222 G C -0.872 174.040 174.900 0.019 0.000 1.291 222 G CA -0.551 44.566 45.100 0.028 0.000 0.891 222 G HN 0.828 nan 8.290 nan 0.000 0.544 223 K N 0.154 120.554 120.400 -0.001 0.000 2.401 223 K HA 0.445 4.764 4.320 -0.000 0.000 0.278 223 K C 0.750 177.339 176.600 -0.019 0.000 1.018 223 K CA 0.295 56.576 56.287 -0.011 0.000 0.981 223 K CB 0.073 32.560 32.500 -0.021 0.000 0.933 223 K HN 0.594 nan 8.250 nan 0.000 0.477 224 T N 2.689 117.233 114.554 -0.017 0.000 2.928 224 T HA 0.088 4.438 4.350 -0.000 0.000 0.305 224 T C 0.087 174.742 174.700 -0.075 0.000 1.035 224 T CA -0.149 61.937 62.100 -0.024 0.000 1.145 224 T CB 0.855 69.716 68.868 -0.013 0.000 0.963 224 T HN 0.681 nan 8.240 nan 0.000 0.545 225 A N 2.895 125.639 122.820 -0.125 0.000 2.498 225 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 225 A C 1.787 179.190 177.584 -0.301 0.000 1.068 225 A CA 0.162 52.034 52.037 -0.274 0.000 0.766 225 A CB -0.281 18.467 19.000 -0.420 0.000 1.003 225 A HN 1.065 nan 8.150 nan 0.000 0.497 226 K N 2.058 122.260 120.400 -0.331 0.000 2.032 226 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 226 K C 1.082 177.627 176.600 -0.092 0.000 1.054 226 K CA 2.404 58.580 56.287 -0.185 0.000 0.941 226 K CB -1.454 nan 32.500 nan 0.000 0.720 226 K HN 1.452 nan 8.250 nan 0.000 0.449 227 F N -0.336 119.658 119.950 0.074 0.000 2.693 227 F HA 0.514 5.041 4.527 -0.000 0.000 0.303 227 F C 0.062 175.991 175.800 0.215 0.000 1.143 227 F CA -1.348 56.710 58.000 0.096 0.000 1.389 227 F CB -0.750 38.285 39.000 0.058 0.000 1.060 227 F HN -0.107 nan 8.300 nan 0.000 0.535 228 V N 1.296 121.324 119.914 0.191 0.000 2.628 228 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 228 V C -0.415 175.825 176.094 0.244 0.000 1.045 228 V CA -1.205 61.275 62.300 0.301 0.000 0.905 228 V CB 2.087 33.978 31.823 0.113 0.000 0.997 228 V HN 0.262 nan 8.190 nan 0.000 0.436 229 K N 2.877 123.420 120.400 0.239 0.000 2.316 229 K HA 0.411 4.730 4.320 -0.000 0.000 0.251 229 K C -0.564 175.961 176.600 -0.124 0.000 0.934 229 K CA -0.712 55.560 56.287 -0.024 0.000 0.802 229 K CB 1.441 33.790 32.500 -0.252 0.000 1.171 229 K HN 0.676 nan 8.250 nan 0.000 0.426 230 N N 4.544 123.150 118.700 -0.157 0.000 2.439 230 N HA 0.125 4.864 4.740 -0.000 0.000 0.243 230 N C -1.123 174.289 175.510 -0.163 0.000 1.088 230 N CA -0.035 52.970 53.050 -0.076 0.000 0.940 230 N CB -0.079 38.386 38.487 -0.037 0.000 1.180 230 N HN 0.371 nan 8.380 nan 0.000 0.505 234 G N 1.286 110.028 108.800 -0.096 0.000 2.175 234 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 234 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 234 G C -0.478 174.118 174.900 -0.507 0.000 0.982 234 G CA 0.518 45.439 45.100 -0.297 0.000 0.641 234 G HN 0.646 nan 8.290 nan 0.000 0.527 235 H N -0.480 118.602 119.070 0.020 0.000 2.865 235 H HA 0.593 5.148 4.556 -0.000 0.000 0.372 235 H C -0.358 174.980 175.328 0.017 0.000 1.173 235 H CA -0.334 55.728 56.048 0.024 0.000 1.147 235 H CB 1.680 31.465 29.762 0.039 0.000 1.805 235 H HN 0.141 nan 8.280 nan 0.000 0.553 236 D N 0.101 120.583 120.400 0.136 0.000 2.670 236 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 236 D C -0.684 175.652 176.300 0.060 0.000 1.286 236 D CA -0.464 53.580 54.000 0.074 0.000 0.830 236 D CB 0.045 40.870 40.800 0.041 0.000 1.065 236 D HN 0.418 nan 8.370 nan 0.000 0.486 237 S N -1.850 113.893 115.700 0.073 0.000 2.535 237 S HA 0.281 4.750 4.470 -0.000 0.000 0.272 237 S C 0.569 175.186 174.600 0.029 0.000 1.149 237 S CA -0.661 57.561 58.200 0.037 0.000 0.888 237 S CB 1.481 64.695 63.200 0.023 0.000 1.110 237 S HN -0.182 nan 8.310 nan 0.000 0.463 238 V N 2.272 122.199 119.914 0.021 0.000 2.490 238 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 238 V C 2.626 178.714 176.094 -0.009 0.000 1.061 238 V CA 2.186 64.502 62.300 0.026 0.000 1.064 238 V CB -1.118 30.754 31.823 0.081 0.000 0.670 238 V HN 0.895 nan 8.190 nan 0.000 0.461 239 Q N 0.470 120.259 119.800 -0.018 0.000 2.061 239 Q HA -0.157 4.182 4.340 -0.000 0.000 0.204 239 Q C 2.380 178.344 176.000 -0.059 0.000 0.984 239 Q CA 2.208 57.991 55.803 -0.033 0.000 0.846 239 Q CB -0.713 28.008 28.738 -0.028 0.000 0.902 239 Q HN 0.648 nan 8.270 nan 0.000 0.421 240 A N 0.386 123.169 122.820 -0.061 0.000 1.930 240 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 240 A C 2.249 179.623 177.584 -0.350 0.000 1.175 240 A CA 1.557 53.519 52.037 -0.126 0.000 0.627 240 A CB -0.960 18.036 19.000 -0.007 0.000 0.815 240 A HN 0.382 nan 8.150 nan 0.000 0.443 241 A N -0.436 122.213 122.820 -0.286 0.000 1.883 241 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 241 A C 2.219 179.695 177.584 -0.181 0.000 1.186 241 A CA 1.928 53.801 52.037 -0.273 0.000 0.624 241 A CB -0.928 18.039 19.000 -0.056 0.000 0.822 241 A HN 0.412 nan 8.150 nan 0.000 0.444 242 V N 0.008 119.840 119.914 -0.136 0.000 2.358 242 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 242 V C 2.573 178.607 176.094 -0.099 0.000 1.047 242 V CA 2.022 64.251 62.300 -0.118 0.000 1.035 242 V CB -0.854 30.923 31.823 -0.076 0.000 0.658 242 V HN 0.505 nan 8.190 nan 0.000 0.452 243 R N 0.343 120.781 120.500 -0.103 0.000 2.120 243 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 243 R C 2.418 178.664 176.300 -0.090 0.000 1.123 243 R CA 1.426 57.477 56.100 -0.083 0.000 0.975 243 R CB -0.567 29.696 30.300 -0.063 0.000 0.866 243 R HN 0.545 nan 8.270 nan 0.000 0.446 244 A N 0.643 123.393 122.820 -0.117 0.000 1.898 244 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 244 A C 1.983 179.532 177.584 -0.059 0.000 1.181 244 A CA 1.145 53.178 52.037 -0.006 0.000 0.620 244 A CB -0.685 18.342 19.000 0.045 0.000 0.819 244 A HN 0.450 nan 8.150 nan 0.000 0.442 245 Y N 0.881 120.848 120.300 -0.554 0.000 2.145 245 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 245 Y C 2.271 177.892 175.900 -0.465 0.000 1.145 245 Y CA 2.009 59.438 58.100 -1.118 0.000 1.148 245 Y CB -0.568 37.138 38.460 -1.256 0.000 0.981 245 Y HN 0.050 nan 8.280 nan 0.000 0.507 246 V N 0.846 120.521 119.914 -0.397 0.000 2.332 246 V HA -0.346 3.773 4.120 -0.000 0.000 0.248 246 V C 2.744 178.690 176.094 -0.247 0.000 1.055 246 V CA 1.942 64.034 62.300 -0.347 0.000 1.038 246 V CB -1.732 30.005 31.823 -0.144 0.000 0.651 246 V HN 0.595 nan 8.190 nan 0.000 0.450 247 A N -0.543 122.189 122.820 -0.146 0.000 1.902 247 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 247 A C 2.213 179.775 177.584 -0.036 0.000 1.181 247 A CA 1.824 53.824 52.037 -0.062 0.000 0.623 247 A CB -0.450 18.546 19.000 -0.008 0.000 0.818 247 A HN 0.613 nan 8.150 nan 0.000 0.443 248 E N -0.356 119.837 120.200 -0.012 0.000 2.106 248 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 248 E C 2.028 178.661 176.600 0.054 0.000 0.984 248 E CA 1.193 57.653 56.400 0.099 0.000 0.806 248 E CB -0.235 29.651 29.700 0.309 0.000 0.750 248 E HN 0.421 nan 8.360 nan 0.000 0.458 249 V N 1.939 121.785 119.914 -0.114 0.000 2.343 249 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 249 V C 2.229 178.281 176.094 -0.071 0.000 1.051 249 V CA 1.505 63.738 62.300 -0.111 0.000 1.036 249 V CB -0.364 31.253 31.823 -0.345 0.000 0.654 249 V HN 0.152 nan 8.190 nan 0.000 0.451 250 K N 0.690 121.037 120.400 -0.088 0.000 2.057 250 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 250 K C 2.097 178.685 176.600 -0.021 0.000 1.049 250 K CA 1.627 57.882 56.287 -0.053 0.000 0.931 250 K CB -0.697 31.771 32.500 -0.053 0.000 0.714 250 K HN 0.482 nan 8.250 nan 0.000 0.440 251 A N 1.091 123.909 122.820 -0.003 0.000 2.235 251 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 251 A C 0.356 177.954 177.584 0.023 0.000 1.172 251 A CA 0.522 52.568 52.037 0.015 0.000 0.786 251 A CB -0.318 18.701 19.000 0.032 0.000 0.804 251 A HN 0.396 nan 8.150 nan 0.000 0.479 252 K N -1.680 118.733 120.400 0.021 0.000 3.209 252 K HA -0.180 4.139 4.320 -0.000 0.000 0.289 252 K C 0.810 177.434 176.600 0.041 0.000 1.191 252 K CA 1.120 57.419 56.287 0.020 0.000 0.851 252 K CB -2.623 29.879 32.500 0.004 0.000 1.242 252 K HN 0.756 nan 8.250 nan 0.000 0.480 253 T N -2.058 112.548 114.554 0.086 0.000 3.065 253 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 253 T C 0.187 175.001 174.700 0.190 0.000 1.099 253 T CA 0.052 62.221 62.100 0.114 0.000 1.063 253 T CB -0.016 68.927 68.868 0.124 0.000 0.948 253 T HN 0.271 nan 8.240 nan 0.000 0.506 254 F N 3.363 123.360 119.950 0.078 0.000 2.547 254 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 254 F C -2.818 173.034 175.800 0.086 0.000 1.121 254 F CA -2.618 55.461 58.000 0.131 0.000 0.911 254 F CB 2.031 41.194 39.000 0.271 0.000 1.179 254 F HN -0.201 nan 8.300 nan 0.000 0.443 255 P HA 0.331 nan 4.420 nan 0.000 0.274 255 P C -1.121 175.988 177.300 -0.318 0.000 1.231 255 P CA -0.189 62.279 63.100 -1.054 0.000 0.790 255 P CB 1.422 32.649 31.700 -0.789 0.000 0.951 256 A N 0.000 122.732 122.820 -0.147 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 256 A CB 0.000 19.027 19.000 0.045 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486