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 2wzp_1_J DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cTASRRTGSN WCMGWFRQLA GKEPELVVAL DATA SEQUENCE NFDYDMTYYA DSVKGRFTVS RDSGKNTVYL QMNSLKPEDT AIYYcAARSG DATA SEQUENCE GFSSNRELYD GWGQGTQVTV SS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.143 176.094 0.082 0.000 1.182 2 V CA 0.000 62.340 62.300 0.067 0.000 1.235 2 V CB 0.000 31.878 31.823 0.092 0.000 1.184 3 Q N 1.121 120.960 119.800 0.065 0.000 2.306 3 Q HA 0.752 5.092 4.340 -0.000 0.000 0.241 3 Q C -1.078 174.967 176.000 0.076 0.000 0.948 3 Q CA -0.241 55.603 55.803 0.070 0.000 0.886 3 Q CB 2.111 30.882 28.738 0.055 0.000 1.227 3 Q HN 0.475 nan 8.270 nan 0.000 0.457 4 L N 1.593 122.863 121.223 0.079 0.000 2.381 4 L HA 0.378 4.718 4.340 -0.000 0.000 0.268 4 L C -0.812 176.105 176.870 0.078 0.000 0.997 4 L CA -0.447 54.437 54.840 0.073 0.000 0.818 4 L CB 2.098 44.192 42.059 0.059 0.000 1.310 4 L HN 0.489 nan 8.230 nan 0.000 0.416 5 Q N 1.311 121.160 119.800 0.082 0.000 2.316 5 Q HA 0.496 4.836 4.340 -0.000 0.000 0.264 5 Q C -0.978 175.092 176.000 0.116 0.000 0.987 5 Q CA -0.351 55.506 55.803 0.091 0.000 0.852 5 Q CB 1.937 30.727 28.738 0.087 0.000 1.287 5 Q HN 0.420 nan 8.270 nan 0.000 0.448 6 E N 1.059 121.330 120.200 0.119 0.000 3.406 6 E HA 0.239 4.589 4.350 -0.000 0.000 0.210 6 E C -1.028 175.646 176.600 0.124 0.000 1.167 6 E CA -0.205 56.284 56.400 0.148 0.000 1.132 6 E CB 1.080 30.867 29.700 0.144 0.000 1.309 6 E HN 0.416 nan 8.360 nan 0.000 0.424 7 S N 1.205 116.985 115.700 0.133 0.000 2.576 7 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 7 S C 0.604 175.262 174.600 0.096 0.000 1.339 7 S CA 0.078 58.344 58.200 0.110 0.000 1.039 7 S CB 1.057 64.332 63.200 0.126 0.000 0.902 7 S HN 0.709 nan 8.310 nan 0.000 0.516 8 G N 0.567 109.402 108.800 0.057 0.000 2.728 8 G HA2 0.407 4.367 3.960 -0.000 0.000 0.686 8 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 8 G C 0.008 174.906 174.900 -0.003 0.000 1.337 8 G CA -0.340 44.773 45.100 0.023 0.000 0.861 8 G HN 1.774 nan 8.290 nan 0.000 0.597 9 G N -0.634 108.151 108.800 -0.024 0.000 2.653 9 G HA2 0.687 4.647 3.960 -0.000 0.000 0.656 9 G HA3 0.687 4.647 3.960 -0.000 0.000 0.656 9 G C 0.682 175.569 174.900 -0.022 0.000 1.419 9 G CA 0.921 45.999 45.100 -0.037 0.000 0.862 9 G HN 2.918 nan 8.290 nan 0.000 0.639 10 G N -0.244 108.541 108.800 -0.025 0.000 2.609 10 G HA2 0.674 4.634 3.960 -0.000 0.000 0.082 10 G HA3 0.674 4.634 3.960 -0.000 0.000 0.082 10 G C -0.667 174.224 174.900 -0.015 0.000 1.075 10 G CA 0.359 45.450 45.100 -0.015 0.000 1.172 10 G HN 2.033 nan 8.290 nan 0.000 0.532 11 L N -0.911 120.302 121.223 -0.016 0.000 2.307 11 L HA 0.983 5.323 4.340 -0.000 0.000 0.284 11 L C -0.428 176.427 176.870 -0.025 0.000 1.023 11 L CA -1.140 53.691 54.840 -0.016 0.000 0.810 11 L CB 1.796 43.848 42.059 -0.010 0.000 1.231 11 L HN 0.585 nan 8.230 nan 0.000 0.423 12 V N 1.733 121.631 119.914 -0.026 0.000 3.167 12 V HA 0.340 4.460 4.120 -0.000 0.000 0.293 12 V C -1.097 174.978 176.094 -0.030 0.000 1.379 12 V CA -0.554 61.725 62.300 -0.035 0.000 1.019 12 V CB 2.877 34.668 31.823 -0.052 0.000 1.115 12 V HN 1.014 nan 8.190 nan 0.000 0.442 13 Q N 3.143 122.923 119.800 -0.032 0.000 2.354 13 Q HA 0.718 5.058 4.340 -0.000 0.000 0.244 13 Q C 0.009 175.989 176.000 -0.033 0.000 0.969 13 Q CA 0.156 55.942 55.803 -0.028 0.000 0.885 13 Q CB 0.576 29.298 28.738 -0.027 0.000 1.241 13 Q HN 1.106 nan 8.270 nan 0.000 0.461 14 A N 1.135 123.940 122.820 -0.024 0.000 2.491 14 A HA 0.495 4.815 4.320 -0.000 0.000 0.261 14 A C 1.214 178.778 177.584 -0.033 0.000 1.101 14 A CA 0.294 52.317 52.037 -0.024 0.000 0.772 14 A CB -1.100 17.892 19.000 -0.012 0.000 1.043 14 A HN 1.530 nan 8.150 nan 0.000 0.501 15 G N 1.629 110.402 108.800 -0.045 0.000 2.176 15 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.232 15 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.232 15 G C 0.834 175.693 174.900 -0.068 0.000 0.986 15 G CA 0.383 45.451 45.100 -0.053 0.000 0.643 15 G HN 1.701 nan 8.290 nan 0.000 0.522 16 G N -0.439 108.317 108.800 -0.073 0.000 2.531 16 G HA2 0.656 4.616 3.960 -0.000 0.000 0.253 16 G HA3 0.656 4.616 3.960 -0.000 0.000 0.253 16 G C -0.061 174.769 174.900 -0.116 0.000 1.439 16 G CA 0.583 45.633 45.100 -0.083 0.000 1.056 16 G HN 1.029 nan 8.290 nan 0.000 0.555 17 S N -1.354 114.276 115.700 -0.117 0.000 2.549 17 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 17 S C -1.293 173.224 174.600 -0.139 0.000 1.109 17 S CA -0.337 57.774 58.200 -0.149 0.000 0.905 17 S CB 1.923 65.041 63.200 -0.136 0.000 1.081 17 S HN 0.640 nan 8.310 nan 0.000 0.477 18 L N 2.151 123.271 121.223 -0.172 0.000 2.600 18 L HA 0.857 5.197 4.340 -0.000 0.000 0.257 18 L C -1.713 175.054 176.870 -0.171 0.000 1.048 18 L CA -0.531 54.217 54.840 -0.152 0.000 0.869 18 L CB 1.963 43.936 42.059 -0.145 0.000 1.482 18 L HN 0.863 nan 8.230 nan 0.000 0.408 19 R N 1.510 121.925 120.500 -0.142 0.000 2.867 19 R HA 0.901 5.241 4.340 -0.000 0.000 0.268 19 R C -1.999 174.218 176.300 -0.137 0.000 1.014 19 R CA -0.732 55.287 56.100 -0.134 0.000 0.946 19 R CB 1.237 31.479 30.300 -0.098 0.000 1.208 19 R HN 0.539 nan 8.270 nan 0.000 0.477 20 L N 0.446 121.579 121.223 -0.150 0.000 2.431 20 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 20 L C -0.877 176.038 176.870 0.075 0.000 0.978 20 L CA -0.781 53.956 54.840 -0.172 0.000 0.822 20 L CB 2.692 44.407 42.059 -0.574 0.000 1.310 20 L HN 0.854 nan 8.230 nan 0.000 0.409 21 S N 1.517 117.353 115.700 0.226 0.000 2.526 21 S HA 0.709 5.179 4.470 -0.000 0.000 0.293 21 S C -1.468 173.360 174.600 0.380 0.000 1.092 21 S CA -0.425 58.011 58.200 0.393 0.000 0.980 21 S CB 1.625 65.061 63.200 0.393 0.000 1.048 21 S HN 0.691 nan 8.310 nan 0.000 0.483 22 c N 3.640 122.435 118.600 0.325 0.000 2.642 22 c HA 0.779 5.349 4.570 -0.000 0.000 0.344 22 c C -0.854 173.282 174.090 0.078 0.000 1.110 22 c CA -0.118 56.336 56.329 0.209 0.000 1.298 22 c CB 0.572 43.193 42.510 0.186 0.000 1.827 22 c HN 0.908 nan 8.230 nan 0.000 0.467 23 T N 4.524 119.125 114.554 0.079 0.000 2.841 23 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 23 T C -0.193 174.553 174.700 0.077 0.000 0.991 23 T CA -0.191 61.953 62.100 0.074 0.000 0.966 23 T CB 1.564 70.479 68.868 0.078 0.000 0.962 23 T HN 1.077 nan 8.240 nan 0.000 0.438 24 A N 1.873 124.752 122.820 0.097 0.000 2.301 24 A HA 0.620 4.940 4.320 -0.000 0.000 0.312 24 A C 1.460 179.083 177.584 0.065 0.000 1.182 24 A CA -0.465 51.639 52.037 0.111 0.000 0.826 24 A CB 0.561 19.699 19.000 0.231 0.000 1.134 24 A HN 0.919 nan 8.150 nan 0.000 0.501 25 S N 2.013 117.741 115.700 0.046 0.000 2.368 25 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 25 S C 0.850 175.429 174.600 -0.035 0.000 1.030 25 S CA 1.217 59.425 58.200 0.013 0.000 0.999 25 S CB -0.348 62.863 63.200 0.019 0.000 0.844 25 S HN 0.992 nan 8.310 nan 0.000 0.459 26 R N 0.418 120.873 120.500 -0.076 0.000 2.734 26 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 26 R C -1.413 174.626 176.300 -0.435 0.000 1.021 26 R CA -1.371 54.611 56.100 -0.196 0.000 0.893 26 R CB 1.026 31.238 30.300 -0.148 0.000 1.244 26 R HN 0.294 nan 8.270 nan 0.000 0.464 27 R N -0.121 119.948 120.500 -0.718 0.000 2.387 27 R HA 0.281 4.621 4.340 -0.000 0.000 0.314 27 R C -0.049 175.792 176.300 -0.765 0.000 0.958 27 R CA -0.484 54.737 56.100 -1.466 0.000 0.846 27 R CB 1.688 30.844 30.300 -1.906 0.000 1.147 27 R HN 0.890 nan 8.270 nan 0.000 0.447 28 T N -0.605 113.623 114.554 -0.542 0.000 3.072 28 T HA 0.204 4.554 4.350 -0.000 0.000 0.266 28 T C 0.943 175.597 174.700 -0.077 0.000 1.127 28 T CA 0.572 62.596 62.100 -0.127 0.000 1.107 28 T CB -0.021 68.896 68.868 0.082 0.000 0.910 28 T HN 0.884 nan 8.240 nan 0.000 0.513 29 G N 0.930 109.669 108.800 -0.102 0.000 2.368 29 G HA2 0.367 4.327 3.960 -0.000 0.000 0.269 29 G HA3 0.367 4.327 3.960 -0.000 0.000 0.269 29 G C -0.671 174.245 174.900 0.026 0.000 1.291 29 G CA -0.396 44.682 45.100 -0.037 0.000 0.903 29 G HN 0.752 nan 8.290 nan 0.000 0.483 30 S N -0.076 115.652 115.700 0.046 0.000 2.600 30 S HA 0.411 4.881 4.470 -0.000 0.000 0.265 30 S C 0.671 175.341 174.600 0.118 0.000 1.325 30 S CA 0.732 58.981 58.200 0.082 0.000 1.002 30 S CB 0.780 64.016 63.200 0.060 0.000 0.921 30 S HN 1.444 nan 8.310 nan 0.000 0.554 31 N N 0.601 119.388 118.700 0.145 0.000 2.714 31 N HA -0.145 4.595 4.740 -0.000 0.000 0.253 31 N C -0.943 174.615 175.510 0.080 0.000 1.024 31 N CA 0.744 53.845 53.050 0.085 0.000 0.726 31 N CB -0.979 37.481 38.487 -0.045 0.000 0.908 31 N HN 0.848 nan 8.380 nan 0.000 0.542 32 W N 1.290 122.560 121.300 -0.050 0.000 2.605 32 W HA 0.234 4.894 4.660 -0.000 0.000 0.327 32 W C -0.407 176.038 176.519 -0.124 0.000 1.332 32 W CA -0.277 56.983 57.345 -0.142 0.000 1.403 32 W CB 0.323 29.654 29.460 -0.215 0.000 1.452 32 W HN 0.164 nan 8.180 nan 0.000 0.503 33 C N 8.217 127.127 119.300 -0.650 0.000 2.281 33 C HA 0.516 4.976 4.460 -0.000 0.000 0.325 33 C C 0.426 174.981 174.990 -0.725 0.000 1.282 33 C CA -0.496 58.253 59.018 -0.448 0.000 1.640 33 C CB 0.562 28.202 27.740 -0.167 0.000 2.288 33 C HN 0.582 nan 8.230 nan 0.000 0.507 34 M N 3.016 122.333 119.600 -0.472 0.000 2.321 34 M HA 0.633 5.113 4.480 -0.000 0.000 0.315 34 M C 0.376 176.491 176.300 -0.307 0.000 1.052 34 M CA 0.216 55.239 55.300 -0.462 0.000 0.936 34 M CB 2.031 34.412 32.600 -0.364 0.000 1.639 34 M HN 0.975 nan 8.290 nan 0.000 0.433 35 G N 2.572 111.070 108.800 -0.504 0.000 2.578 35 G HA2 0.571 4.531 3.960 -0.000 0.000 0.302 35 G HA3 0.571 4.531 3.960 -0.000 0.000 0.302 35 G C -2.507 171.925 174.900 -0.780 0.000 1.243 35 G CA -0.496 44.275 45.100 -0.548 0.000 0.843 35 G HN 0.667 nan 8.290 nan 0.000 0.486 36 W N -0.355 120.915 121.300 -0.050 0.000 2.998 36 W HA 0.606 5.266 4.660 -0.000 0.000 0.335 36 W C -1.732 174.759 176.519 -0.047 0.000 1.110 36 W CA -0.924 56.418 57.345 -0.005 0.000 1.230 36 W CB 2.176 31.688 29.460 0.088 0.000 1.405 36 W HN 0.260 nan 8.180 nan 0.000 0.493 37 F N 3.089 123.055 119.950 0.026 0.000 2.420 37 F HA 0.406 4.933 4.527 -0.000 0.000 0.342 37 F C 0.873 176.699 175.800 0.043 0.000 1.113 37 F CA -0.629 57.349 58.000 -0.036 0.000 1.059 37 F CB 1.092 39.954 39.000 -0.229 0.000 1.128 37 F HN 0.011 nan 8.300 nan 0.000 0.475 38 R N 4.222 124.745 120.500 0.039 0.000 2.407 38 R HA 0.392 4.732 4.340 -0.000 0.000 0.303 38 R C -1.383 174.864 176.300 -0.089 0.000 0.981 38 R CA -0.500 55.424 56.100 -0.293 0.000 0.905 38 R CB 1.593 31.683 30.300 -0.351 0.000 1.099 38 R HN 0.847 nan 8.270 nan 0.000 0.459 39 Q N 4.905 124.632 119.800 -0.122 0.000 2.490 39 Q HA 0.269 4.609 4.340 -0.000 0.000 0.255 39 Q C -1.269 174.714 176.000 -0.029 0.000 0.997 39 Q CA -0.852 54.966 55.803 0.025 0.000 0.709 39 Q CB 0.875 29.736 28.738 0.206 0.000 1.255 39 Q HN 0.546 nan 8.270 nan 0.000 0.486 40 L N 1.032 122.239 121.223 -0.026 0.000 2.334 40 L HA 0.795 5.135 4.340 -0.000 0.000 0.277 40 L C 0.686 177.565 176.870 0.014 0.000 1.075 40 L CA -0.346 54.489 54.840 -0.008 0.000 0.804 40 L CB 0.650 42.707 42.059 -0.002 0.000 1.174 40 L HN 0.569 nan 8.230 nan 0.000 0.438 41 A N 2.058 124.889 122.820 0.018 0.000 2.500 41 A HA 0.096 4.416 4.320 -0.000 0.000 0.296 41 A C 1.609 179.207 177.584 0.024 0.000 1.469 41 A CA 1.252 53.302 52.037 0.021 0.000 0.793 41 A CB -2.102 16.910 19.000 0.019 0.000 1.042 41 A HN 2.553 nan 8.150 nan 0.000 0.409 42 G N -1.888 106.930 108.800 0.030 0.000 2.166 42 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 42 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 42 G C 0.346 175.264 174.900 0.030 0.000 0.986 42 G CA 1.321 46.440 45.100 0.033 0.000 0.683 42 G HN 1.041 nan 8.290 nan 0.000 0.527 43 K N -0.123 120.294 120.400 0.029 0.000 2.273 43 K HA 0.422 4.742 4.320 -0.000 0.000 0.240 43 K C 0.515 177.136 176.600 0.035 0.000 1.056 43 K CA -0.564 55.739 56.287 0.027 0.000 0.910 43 K CB 0.389 32.903 32.500 0.024 0.000 1.196 43 K HN 0.174 nan 8.250 nan 0.000 0.509 44 E N 2.321 122.542 120.200 0.035 0.000 2.344 44 E HA 0.054 4.404 4.350 -0.000 0.000 0.270 44 E C -2.245 174.402 176.600 0.078 0.000 1.021 44 E CA -1.528 54.898 56.400 0.044 0.000 0.887 44 E CB 0.431 30.155 29.700 0.039 0.000 0.997 44 E HN 0.154 nan 8.360 nan 0.000 0.429 45 P HA 0.036 nan 4.420 nan 0.000 0.268 45 P C -0.853 176.635 177.300 0.314 0.000 1.205 45 P CA 0.163 63.389 63.100 0.210 0.000 0.771 45 P CB 0.761 32.590 31.700 0.216 0.000 0.858 46 E N 2.076 122.429 120.200 0.254 0.000 2.308 46 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 46 E C -1.266 175.126 176.600 -0.347 0.000 0.890 46 E CA -1.095 55.333 56.400 0.046 0.000 0.754 46 E CB 2.036 31.742 29.700 0.010 0.000 1.207 46 E HN 0.271 nan 8.360 nan 0.000 0.426 47 L N 4.925 125.616 121.223 -0.888 0.000 2.410 47 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 47 L C 0.096 176.793 176.870 -0.288 0.000 1.144 47 L CA 0.590 54.838 54.840 -0.986 0.000 0.863 47 L CB 1.304 42.746 42.059 -1.028 0.000 1.140 47 L HN 0.549 nan 8.230 nan 0.000 0.463 48 V N 5.177 124.987 119.914 -0.173 0.000 3.090 48 V HA 0.335 4.455 4.120 -0.000 0.000 0.237 48 V C -0.015 176.006 176.094 -0.121 0.000 1.209 48 V CA 0.390 62.632 62.300 -0.097 0.000 1.209 48 V CB 1.177 32.952 31.823 -0.080 0.000 0.971 48 V HN 0.507 nan 8.190 nan 0.000 0.477 49 V N 1.102 120.995 119.914 -0.035 0.000 2.623 49 V HA 0.910 5.030 4.120 -0.000 0.000 0.304 49 V C -0.550 175.541 176.094 -0.005 0.000 1.054 49 V CA 0.155 62.432 62.300 -0.037 0.000 0.882 49 V CB 1.315 33.225 31.823 0.145 0.000 1.002 49 V HN 0.455 nan 8.190 nan 0.000 0.424 50 A N 4.626 127.360 122.820 -0.142 0.000 2.574 50 A HA 0.928 5.248 4.320 -0.000 0.000 0.297 50 A C -1.894 175.689 177.584 -0.001 0.000 1.062 50 A CA -0.534 51.466 52.037 -0.062 0.000 0.686 50 A CB 1.915 20.896 19.000 -0.030 0.000 1.285 50 A HN 1.079 nan 8.150 nan 0.000 0.403 51 L N 1.257 122.600 121.223 0.200 0.000 2.376 51 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 51 L C -0.585 176.525 176.870 0.401 0.000 0.987 51 L CA -0.267 54.738 54.840 0.274 0.000 0.828 51 L CB 1.606 43.750 42.059 0.141 0.000 1.249 51 L HN 0.727 nan 8.230 nan 0.000 0.409 52 N N 3.628 122.547 118.700 0.366 0.000 2.415 52 N HA 0.175 4.915 4.740 -0.000 0.000 0.250 52 N C 0.496 176.208 175.510 0.336 0.000 1.127 52 N CA -0.138 53.032 53.050 0.199 0.000 0.945 52 N CB 0.383 38.837 38.487 -0.056 0.000 1.196 52 N HN 0.593 nan 8.380 nan 0.000 0.499 53 F N 1.470 121.492 119.950 0.120 0.000 2.095 53 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 53 F C 1.949 177.842 175.800 0.155 0.000 1.104 53 F CA 1.193 59.295 58.000 0.170 0.000 1.232 53 F CB -0.095 39.084 39.000 0.299 0.000 0.987 53 F HN 0.578 nan 8.300 nan 0.000 0.475 54 D N -1.958 118.665 120.400 0.372 0.000 2.264 54 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 54 D C 1.545 177.893 176.300 0.081 0.000 0.966 54 D CA 1.296 55.425 54.000 0.214 0.000 0.864 54 D CB -0.165 40.776 40.800 0.235 0.000 0.933 54 D HN 0.349 nan 8.370 nan 0.000 0.499 55 Y N 0.006 120.349 120.300 0.073 0.000 2.430 55 Y HA 0.053 4.603 4.550 -0.000 0.000 0.248 55 Y C 0.281 176.215 175.900 0.057 0.000 1.108 55 Y CA -0.330 57.798 58.100 0.047 0.000 1.264 55 Y CB 0.685 39.156 38.460 0.019 0.000 1.172 55 Y HN -0.229 nan 8.280 nan 0.000 0.520 56 D N 0.347 120.858 120.400 0.186 0.000 2.772 56 D HA -0.238 4.402 4.640 -0.000 0.000 0.233 56 D C -0.583 175.809 176.300 0.153 0.000 1.143 56 D CA 0.748 54.819 54.000 0.118 0.000 0.700 56 D CB -1.061 39.778 40.800 0.065 0.000 1.076 56 D HN 0.196 nan 8.370 nan 0.000 0.430 57 M N 0.363 120.090 119.600 0.211 0.000 2.294 57 M HA 0.380 4.860 4.480 -0.000 0.000 0.335 57 M C 0.222 176.703 176.300 0.302 0.000 1.079 57 M CA -0.268 55.173 55.300 0.237 0.000 0.982 57 M CB 1.929 34.673 32.600 0.241 0.000 1.651 57 M HN 0.137 nan 8.290 nan 0.000 0.437 58 T N 0.594 115.268 114.554 0.198 0.000 2.929 58 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 58 T C -1.255 173.370 174.700 -0.125 0.000 1.014 58 T CA -0.613 61.490 62.100 0.006 0.000 1.051 58 T CB 1.309 70.108 68.868 -0.115 0.000 1.028 58 T HN 0.583 nan 8.240 nan 0.000 0.485 59 Y N 1.442 121.340 120.300 -0.669 0.000 2.391 59 Y HA 0.609 5.159 4.550 -0.000 0.000 0.341 59 Y C -2.173 173.309 175.900 -0.697 0.000 0.965 59 Y CA -1.626 56.041 58.100 -0.723 0.000 1.067 59 Y CB 1.500 39.205 38.460 -1.259 0.000 1.199 59 Y HN 0.761 nan 8.280 nan 0.000 0.450 60 Y N 4.040 123.743 120.300 -0.996 0.000 2.406 60 Y HA 0.724 5.274 4.550 -0.000 0.000 0.340 60 Y C 0.069 175.336 175.900 -1.055 0.000 0.975 60 Y CA -1.087 56.535 58.100 -0.796 0.000 1.056 60 Y CB 1.863 40.110 38.460 -0.355 0.000 1.210 60 Y HN 0.851 nan 8.280 nan 0.000 0.448 61 A N 1.728 124.173 122.820 -0.625 0.000 2.425 61 A HA 0.151 4.471 4.320 -0.000 0.000 0.249 61 A C 0.667 178.142 177.584 -0.181 0.000 1.084 61 A CA -0.258 51.572 52.037 -0.345 0.000 0.781 61 A CB 0.121 19.032 19.000 -0.149 0.000 1.019 61 A HN 0.950 nan 8.150 nan 0.000 0.490 62 D N 1.210 121.549 120.400 -0.102 0.000 2.191 62 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 62 D C 2.246 178.519 176.300 -0.045 0.000 1.003 62 D CA 2.393 56.359 54.000 -0.056 0.000 0.867 62 D CB -0.078 40.710 40.800 -0.020 0.000 0.926 62 D HN 0.689 nan 8.370 nan 0.000 0.450 63 S N -0.420 115.254 115.700 -0.042 0.000 2.419 63 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 63 S C 1.884 176.475 174.600 -0.015 0.000 1.016 63 S CA 1.185 59.370 58.200 -0.024 0.000 0.974 63 S CB -0.376 62.812 63.200 -0.021 0.000 0.786 63 S HN 0.308 nan 8.310 nan 0.000 0.492 64 V N -2.771 117.112 119.914 -0.051 0.000 3.528 64 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 64 V C 0.208 176.323 176.094 0.034 0.000 1.404 64 V CA -0.805 61.497 62.300 0.004 0.000 1.065 64 V CB -0.705 30.926 31.823 -0.320 0.000 0.904 64 V HN 0.153 nan 8.190 nan 0.000 0.435 65 K N 1.868 122.234 120.400 -0.056 0.000 2.511 65 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 65 K C 1.384 177.912 176.600 -0.120 0.000 1.008 65 K CA 1.079 57.288 56.287 -0.130 0.000 1.050 65 K CB 0.320 32.761 32.500 -0.099 0.000 0.889 65 K HN 0.717 nan 8.250 nan 0.000 0.484 66 G N 2.353 111.027 108.800 -0.209 0.000 2.189 66 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 66 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 66 G C 0.944 175.767 174.900 -0.129 0.000 0.975 66 G CA 0.726 45.728 45.100 -0.163 0.000 0.644 66 G HN 0.698 nan 8.290 nan 0.000 0.537 67 R N -1.308 119.143 120.500 -0.082 0.000 2.142 67 R HA 0.408 4.748 4.340 -0.000 0.000 0.204 67 R C 0.127 176.296 176.300 -0.218 0.000 1.059 67 R CA 0.198 56.241 56.100 -0.095 0.000 1.055 67 R CB 0.214 30.541 30.300 0.045 0.000 0.976 67 R HN 0.266 nan 8.270 nan 0.000 0.483 68 F N 0.118 119.956 119.950 -0.188 0.000 2.458 68 F HA 0.365 4.892 4.527 -0.000 0.000 0.330 68 F C -0.240 175.465 175.800 -0.158 0.000 1.082 68 F CA -0.287 57.634 58.000 -0.132 0.000 0.995 68 F CB 2.293 41.267 39.000 -0.043 0.000 1.170 68 F HN -0.272 nan 8.300 nan 0.000 0.478 69 T N 2.348 116.992 114.554 0.151 0.000 2.949 69 T HA 0.354 4.704 4.350 -0.000 0.000 0.300 69 T C -1.191 173.694 174.700 0.309 0.000 0.988 69 T CA -0.524 61.694 62.100 0.196 0.000 0.993 69 T CB 1.558 70.457 68.868 0.051 0.000 0.984 69 T HN 0.420 nan 8.240 nan 0.000 0.442 70 V N 4.511 124.689 119.914 0.440 0.000 2.407 70 V HA 0.765 4.885 4.120 -0.000 0.000 0.278 70 V C -0.099 176.143 176.094 0.247 0.000 1.037 70 V CA -0.089 62.410 62.300 0.332 0.000 0.900 70 V CB 1.063 33.055 31.823 0.281 0.000 0.983 70 V HN 1.075 nan 8.190 nan 0.000 0.459 71 S N 6.914 122.765 115.700 0.251 0.000 2.599 71 S HA 0.732 5.202 4.470 -0.000 0.000 0.294 71 S C -0.675 174.015 174.600 0.150 0.000 1.094 71 S CA -0.949 57.373 58.200 0.202 0.000 0.931 71 S CB 2.063 65.408 63.200 0.241 0.000 1.093 71 S HN 0.864 nan 8.310 nan 0.000 0.488 72 R N 0.408 120.940 120.500 0.054 0.000 2.637 72 R HA 0.382 4.722 4.340 -0.000 0.000 0.291 72 R C -1.689 174.643 176.300 0.053 0.000 0.963 72 R CA -0.453 55.601 56.100 -0.076 0.000 0.901 72 R CB 1.317 31.450 30.300 -0.278 0.000 1.160 72 R HN 0.835 nan 8.270 nan 0.000 0.457 73 D N 2.527 122.957 120.400 0.050 0.000 2.454 73 D HA 0.114 4.754 4.640 -0.000 0.000 0.225 73 D C 0.139 176.491 176.300 0.087 0.000 1.081 73 D CA 0.360 54.459 54.000 0.164 0.000 0.864 73 D CB 1.167 42.150 40.800 0.306 0.000 1.040 73 D HN 0.693 nan 8.370 nan 0.000 0.517 74 S N 2.820 118.561 115.700 0.067 0.000 4.110 74 S HA -0.279 4.191 4.470 -0.000 0.000 0.573 74 S C 1.131 175.759 174.600 0.046 0.000 1.936 74 S CA 1.699 59.929 58.200 0.051 0.000 4.227 74 S CB -1.237 61.999 63.200 0.059 0.000 0.327 74 S HN 0.694 nan 8.310 nan 0.000 0.532 75 G N 0.131 108.968 108.800 0.062 0.000 3.993 75 G HA2 0.397 4.357 3.960 -0.000 0.000 0.294 75 G HA3 0.397 4.357 3.960 -0.000 0.000 0.294 75 G C 0.585 175.541 174.900 0.094 0.000 1.043 75 G CA 0.149 45.297 45.100 0.080 0.000 0.839 75 G HN 0.479 nan 8.290 nan 0.000 0.516 76 K N 0.792 121.252 120.400 0.100 0.000 2.432 76 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 76 K C 0.535 177.214 176.600 0.131 0.000 1.038 76 K CA -0.123 56.222 56.287 0.097 0.000 0.986 76 K CB -0.041 32.514 32.500 0.091 0.000 0.782 76 K HN 0.240 nan 8.250 nan 0.000 0.485 77 N N 0.787 119.629 118.700 0.236 0.000 2.738 77 N HA -0.122 4.618 4.740 -0.000 0.000 0.249 77 N C -1.286 174.397 175.510 0.288 0.000 1.047 77 N CA 1.014 54.299 53.050 0.393 0.000 0.707 77 N CB -1.424 37.182 38.487 0.199 0.000 0.937 77 N HN 0.083 nan 8.380 nan 0.000 0.545 78 T N -0.419 114.248 114.554 0.188 0.000 2.824 78 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 78 T C 0.089 174.688 174.700 -0.168 0.000 0.993 78 T CA -0.703 61.383 62.100 -0.023 0.000 0.967 78 T CB 1.835 70.637 68.868 -0.110 0.000 0.960 78 T HN 0.159 nan 8.240 nan 0.000 0.441 79 V N 1.264 121.080 119.914 -0.162 0.000 2.555 79 V HA 0.762 4.882 4.120 -0.000 0.000 0.302 79 V C -1.604 174.516 176.094 0.044 0.000 1.038 79 V CA -1.117 61.133 62.300 -0.083 0.000 0.887 79 V CB 0.830 32.666 31.823 0.022 0.000 0.991 79 V HN 0.766 nan 8.190 nan 0.000 0.434 80 Y N 3.420 123.962 120.300 0.404 0.000 2.393 80 Y HA 0.687 5.237 4.550 -0.000 0.000 0.341 80 Y C -0.173 175.862 175.900 0.225 0.000 0.988 80 Y CA -1.280 56.999 58.100 0.297 0.000 1.078 80 Y CB 2.110 40.655 38.460 0.142 0.000 1.203 80 Y HN 0.616 nan 8.280 nan 0.000 0.453 81 L N 3.580 124.855 121.223 0.087 0.000 2.301 81 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 81 L C -0.803 176.027 176.870 -0.068 0.000 1.022 81 L CA -0.847 53.940 54.840 -0.089 0.000 0.854 81 L CB 1.144 42.835 42.059 -0.614 0.000 1.226 81 L HN 0.647 nan 8.230 nan 0.000 0.429 82 Q N 4.945 124.743 119.800 -0.004 0.000 2.389 82 Q HA 0.311 4.651 4.340 -0.000 0.000 0.244 82 Q C -0.798 175.073 176.000 -0.215 0.000 1.056 82 Q CA 0.251 55.998 55.803 -0.093 0.000 0.908 82 Q CB 0.774 29.476 28.738 -0.060 0.000 1.273 82 Q HN 0.506 nan 8.270 nan 0.000 0.471 83 M N 3.626 123.015 119.600 -0.351 0.000 2.151 83 M HA 0.399 4.879 4.480 -0.000 0.000 0.349 83 M C -0.563 175.413 176.300 -0.540 0.000 1.284 83 M CA -0.422 54.444 55.300 -0.723 0.000 1.173 83 M CB 0.525 32.749 32.600 -0.626 0.000 1.469 83 M HN 0.302 nan 8.290 nan 0.000 0.439 84 N N 0.585 118.966 118.700 -0.530 0.000 2.432 84 N HA 0.424 5.164 4.740 -0.000 0.000 0.292 84 N C -0.149 175.172 175.510 -0.314 0.000 1.193 84 N CA -0.606 52.246 53.050 -0.329 0.000 0.878 84 N CB 1.677 40.026 38.487 -0.230 0.000 1.252 84 N HN 0.608 nan 8.380 nan 0.000 0.520 85 S N -0.440 115.141 115.700 -0.198 0.000 3.559 85 S HA -0.184 4.286 4.470 -0.000 0.000 0.369 85 S C 0.221 174.741 174.600 -0.133 0.000 0.987 85 S CA 0.151 58.267 58.200 -0.141 0.000 1.187 85 S CB -1.761 61.370 63.200 -0.115 0.000 0.914 85 S HN 0.398 nan 8.310 nan 0.000 0.480 86 L N 0.778 121.914 121.223 -0.146 0.000 2.499 86 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 86 L C 0.958 177.809 176.870 -0.031 0.000 1.234 86 L CA 0.707 55.487 54.840 -0.099 0.000 0.839 86 L CB 0.303 42.297 42.059 -0.107 0.000 1.104 86 L HN 0.175 nan 8.230 nan 0.000 0.500 87 K N 2.430 122.840 120.400 0.017 0.000 2.395 87 K HA 0.369 4.689 4.320 -0.000 0.000 0.247 87 K C -1.994 174.630 176.600 0.040 0.000 0.973 87 K CA -1.764 54.541 56.287 0.029 0.000 0.828 87 K CB 1.632 34.161 32.500 0.047 0.000 1.272 87 K HN 0.092 nan 8.250 nan 0.000 0.439 88 P HA -0.106 nan 4.420 nan 0.000 0.221 88 P C 0.368 177.696 177.300 0.047 0.000 1.150 88 P CA 1.224 64.344 63.100 0.033 0.000 0.800 88 P CB 0.345 32.059 31.700 0.022 0.000 0.787 89 E N -0.157 120.073 120.200 0.051 0.000 2.153 89 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 89 E C 1.321 177.972 176.600 0.085 0.000 0.988 89 E CA 1.079 57.513 56.400 0.056 0.000 0.811 89 E CB -0.926 28.804 29.700 0.049 0.000 0.746 89 E HN 0.292 nan 8.360 nan 0.000 0.466 90 D N 0.477 120.948 120.400 0.120 0.000 2.378 90 D HA -0.061 4.579 4.640 -0.000 0.000 0.222 90 D C -0.015 176.422 176.300 0.229 0.000 0.980 90 D CA 0.735 54.855 54.000 0.201 0.000 0.907 90 D CB -0.420 40.517 40.800 0.228 0.000 0.899 90 D HN 0.041 nan 8.370 nan 0.000 0.527 91 T N 1.401 116.037 114.554 0.138 0.000 2.771 91 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 91 T C 0.210 174.970 174.700 0.100 0.000 0.919 91 T CA -0.053 62.117 62.100 0.116 0.000 1.163 91 T CB 0.256 69.164 68.868 0.067 0.000 0.876 91 T HN 0.126 nan 8.240 nan 0.000 0.545 92 A N 3.450 126.348 122.820 0.129 0.000 2.599 92 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 92 A C -1.248 176.301 177.584 -0.059 0.000 1.101 92 A CA -0.918 51.101 52.037 -0.030 0.000 0.674 92 A CB 0.998 19.860 19.000 -0.230 0.000 1.277 92 A HN 0.697 nan 8.150 nan 0.000 0.419 93 I N 0.950 121.423 120.570 -0.162 0.000 2.291 93 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 93 I C -1.503 174.385 176.117 -0.380 0.000 1.064 93 I CA -0.124 61.043 61.300 -0.221 0.000 1.269 93 I CB -0.085 37.782 38.000 -0.223 0.000 1.418 93 I HN 0.411 nan 8.210 nan 0.000 0.485 94 Y N 7.677 127.865 120.300 -0.186 0.000 2.518 94 Y HA 0.343 4.893 4.550 -0.000 0.000 0.344 94 Y C -0.634 175.239 175.900 -0.045 0.000 0.982 94 Y CA -0.107 57.959 58.100 -0.056 0.000 1.234 94 Y CB 0.097 38.508 38.460 -0.082 0.000 1.114 94 Y HN 0.433 nan 8.280 nan 0.000 0.515 95 Y N 1.208 121.603 120.300 0.158 0.000 2.299 95 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 95 Y C 0.445 176.330 175.900 -0.026 0.000 1.164 95 Y CA -0.856 57.231 58.100 -0.022 0.000 1.234 95 Y CB 0.814 39.085 38.460 -0.314 0.000 1.219 95 Y HN 0.478 nan 8.280 nan 0.000 0.497 96 c N 3.707 122.310 118.600 0.005 0.000 2.347 96 c HA 0.834 5.404 4.570 -0.000 0.000 0.353 96 c C 0.144 173.949 174.090 -0.474 0.000 1.273 96 c CA -0.481 55.678 56.329 -0.283 0.000 1.861 96 c CB -1.779 40.631 42.510 -0.166 0.000 2.420 96 c HN 0.832 nan 8.230 nan 0.000 0.542 97 A N 4.825 127.328 122.820 -0.529 0.000 2.342 97 A HA 0.925 5.245 4.320 -0.000 0.000 0.323 97 A C -0.489 176.949 177.584 -0.243 0.000 1.125 97 A CA -0.151 51.622 52.037 -0.439 0.000 0.785 97 A CB 1.194 19.812 19.000 -0.637 0.000 1.221 97 A HN 1.768 nan 8.150 nan 0.000 0.463 98 A N 2.337 125.123 122.820 -0.056 0.000 2.486 98 A HA 0.926 5.246 4.320 -0.000 0.000 0.300 98 A C -0.353 177.114 177.584 -0.195 0.000 1.048 98 A CA -0.565 51.293 52.037 -0.298 0.000 0.696 98 A CB 1.294 20.071 19.000 -0.372 0.000 1.278 98 A HN 1.618 nan 8.150 nan 0.000 0.405 99 R N -0.204 119.947 120.500 -0.582 0.000 2.733 99 R HA 0.742 5.082 4.340 -0.000 0.000 0.272 99 R C -1.304 174.870 176.300 -0.208 0.000 1.029 99 R CA -0.391 55.526 56.100 -0.307 0.000 0.888 99 R CB 1.145 31.162 30.300 -0.472 0.000 1.251 99 R HN 0.785 nan 8.270 nan 0.000 0.464 100 S N -0.431 115.299 115.700 0.050 0.000 2.433 100 S HA 0.619 5.089 4.470 -0.000 0.000 0.310 100 S C 0.436 175.008 174.600 -0.047 0.000 1.097 100 S CA 0.484 58.749 58.200 0.110 0.000 1.103 100 S CB 0.920 64.219 63.200 0.163 0.000 0.992 100 S HN 1.244 nan 8.310 nan 0.000 0.469 101 G N 2.665 111.415 108.800 -0.083 0.000 2.200 101 G HA2 0.339 4.299 3.960 -0.000 0.000 0.145 101 G HA3 0.339 4.299 3.960 -0.000 0.000 0.145 101 G C 0.945 175.723 174.900 -0.203 0.000 1.021 101 G CA 0.126 45.150 45.100 -0.126 0.000 0.720 101 G HN 1.947 nan 8.290 nan 0.000 0.494 102 G N -0.856 107.781 108.800 -0.273 0.000 2.698 102 G HA2 0.166 4.126 3.960 -0.000 0.000 0.225 102 G HA3 0.166 4.126 3.960 -0.000 0.000 0.225 102 G C -0.027 174.668 174.900 -0.342 0.000 1.345 102 G CA -0.342 44.496 45.100 -0.437 0.000 0.871 102 G HN 1.163 nan 8.290 nan 0.000 0.540 103 F N 0.607 120.462 119.950 -0.158 0.000 2.471 103 F HA 0.563 5.090 4.527 -0.000 0.000 0.353 103 F C 1.126 176.847 175.800 -0.132 0.000 1.113 103 F CA 0.629 58.541 58.000 -0.147 0.000 1.262 103 F CB 1.535 40.389 39.000 -0.244 0.000 1.146 103 F HN 0.566 nan 8.300 nan 0.000 0.578 104 S N 0.502 116.311 115.700 0.180 0.000 2.537 104 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 104 S C 0.171 174.958 174.600 0.310 0.000 1.142 104 S CA -0.719 57.576 58.200 0.157 0.000 0.870 104 S CB 1.704 64.940 63.200 0.059 0.000 1.112 104 S HN 0.566 nan 8.310 nan 0.000 0.466 105 S N 2.186 118.000 115.700 0.190 0.000 2.436 105 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 105 S C 0.825 175.653 174.600 0.380 0.000 1.014 105 S CA 0.185 58.507 58.200 0.202 0.000 0.950 105 S CB -0.281 62.977 63.200 0.096 0.000 0.784 105 S HN 0.704 nan 8.310 nan 0.000 0.504 106 N N 2.112 121.004 118.700 0.321 0.000 2.475 106 N HA 0.072 4.812 4.740 -0.000 0.000 0.267 106 N C 1.046 176.776 175.510 0.367 0.000 1.169 106 N CA -0.063 53.142 53.050 0.259 0.000 0.947 106 N CB 0.607 39.175 38.487 0.135 0.000 1.061 106 N HN 0.229 nan 8.380 nan 0.000 0.466 107 R N 3.265 123.858 120.500 0.154 0.000 2.070 107 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 107 R C 0.706 177.025 176.300 0.031 0.000 1.137 107 R CA 1.651 57.712 56.100 -0.065 0.000 0.945 107 R CB 0.023 30.081 30.300 -0.403 0.000 0.845 107 R HN 0.525 nan 8.270 nan 0.000 0.430 108 E N 0.673 120.856 120.200 -0.028 0.000 2.118 108 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 108 E C 1.768 178.389 176.600 0.034 0.000 0.992 108 E CA 0.968 57.348 56.400 -0.033 0.000 0.804 108 E CB -0.183 29.486 29.700 -0.050 0.000 0.741 108 E HN 0.230 nan 8.360 nan 0.000 0.458 109 L N -0.208 121.056 121.223 0.068 0.000 2.456 109 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 109 L C -0.040 176.768 176.870 -0.104 0.000 1.148 109 L CA 0.896 55.720 54.840 -0.026 0.000 0.825 109 L CB -0.455 41.561 42.059 -0.072 0.000 0.937 109 L HN 0.123 nan 8.230 nan 0.000 0.450 110 Y N -0.457 119.875 120.300 0.054 0.000 2.365 110 Y HA 0.061 4.611 4.550 -0.000 0.000 0.340 110 Y C 1.396 177.342 175.900 0.078 0.000 1.016 110 Y CA -0.332 57.814 58.100 0.077 0.000 1.196 110 Y CB 0.334 38.880 38.460 0.143 0.000 1.167 110 Y HN 0.105 nan 8.280 nan 0.000 0.509 111 D N 1.628 122.117 120.400 0.148 0.000 2.178 111 D HA 0.014 4.654 4.640 -0.000 0.000 0.202 111 D C 0.871 177.278 176.300 0.178 0.000 0.974 111 D CA 1.143 55.228 54.000 0.141 0.000 0.841 111 D CB 0.267 41.156 40.800 0.148 0.000 0.953 111 D HN 0.653 nan 8.370 nan 0.000 0.478 112 G N -0.540 108.388 108.800 0.213 0.000 2.609 112 G HA2 0.388 4.348 3.960 -0.000 0.000 0.308 112 G HA3 0.388 4.348 3.960 -0.000 0.000 0.308 112 G C -1.748 173.280 174.900 0.213 0.000 1.369 112 G CA -0.640 44.577 45.100 0.194 0.000 0.958 112 G HN 0.006 nan 8.290 nan 0.000 0.499 113 W N 3.286 124.594 121.300 0.013 0.000 2.683 113 W HA 0.600 5.260 4.660 -0.000 0.000 0.329 113 W C 0.058 176.597 176.519 0.033 0.000 1.037 113 W CA -0.795 56.537 57.345 -0.021 0.000 1.232 113 W CB 2.184 31.596 29.460 -0.080 0.000 1.390 113 W HN 0.784 nan 8.180 nan 0.000 0.465 114 G N 2.408 111.180 108.800 -0.047 0.000 2.543 114 G HA2 0.184 4.144 3.960 -0.000 0.000 0.290 114 G HA3 0.184 4.144 3.960 -0.000 0.000 0.290 114 G C 0.290 175.346 174.900 0.261 0.000 1.310 114 G CA -0.110 45.046 45.100 0.092 0.000 1.025 114 G HN 0.596 nan 8.290 nan 0.000 0.502 115 Q N -0.606 119.320 119.800 0.211 0.000 2.020 115 Q HA 0.328 4.668 4.340 -0.000 0.000 0.198 115 Q C 1.115 177.253 176.000 0.232 0.000 0.974 115 Q CA 1.215 57.154 55.803 0.226 0.000 0.829 115 Q CB 0.061 28.880 28.738 0.134 0.000 0.894 115 Q HN 1.090 nan 8.270 nan 0.000 0.433 116 G N 0.305 109.137 108.800 0.054 0.000 3.400 116 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.679 116 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.679 116 G C -0.767 174.022 174.900 -0.186 0.000 1.239 116 G CA -0.666 44.258 45.100 -0.293 0.000 1.049 116 G HN 0.008 nan 8.290 nan 0.000 0.539 117 T N 2.302 116.792 114.554 -0.106 0.000 2.799 117 T HA 0.515 4.865 4.350 -0.000 0.000 0.286 117 T C 0.448 175.124 174.700 -0.039 0.000 0.973 117 T CA -0.195 61.882 62.100 -0.037 0.000 1.035 117 T CB 1.669 70.545 68.868 0.014 0.000 0.932 117 T HN 0.792 nan 8.240 nan 0.000 0.469 118 Q N 2.816 122.600 119.800 -0.026 0.000 2.288 118 Q HA 0.389 4.729 4.340 -0.000 0.000 0.258 118 Q C -1.106 174.916 176.000 0.037 0.000 0.957 118 Q CA -0.214 55.589 55.803 0.000 0.000 0.919 118 Q CB 0.577 29.311 28.738 -0.007 0.000 1.185 118 Q HN 0.465 nan 8.270 nan 0.000 0.408 119 V N 4.707 124.678 119.914 0.095 0.000 2.370 119 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 119 V C -0.532 175.607 176.094 0.076 0.000 1.023 119 V CA -0.487 61.868 62.300 0.093 0.000 0.857 119 V CB 1.755 33.676 31.823 0.164 0.000 0.985 119 V HN 0.913 nan 8.190 nan 0.000 0.443 120 T N 4.463 119.039 114.554 0.037 0.000 2.977 120 T HA 0.327 4.677 4.350 -0.000 0.000 0.346 120 T C -0.290 174.420 174.700 0.017 0.000 1.140 120 T CA -0.353 61.765 62.100 0.028 0.000 1.040 120 T CB 1.012 69.891 68.868 0.017 0.000 1.046 120 T HN 0.288 nan 8.240 nan 0.000 0.494 121 V N 3.986 123.915 119.914 0.025 0.000 2.322 121 V HA 0.286 4.406 4.120 -0.000 0.000 0.258 121 V C 1.082 177.181 176.094 0.008 0.000 1.074 121 V CA -0.807 61.500 62.300 0.012 0.000 0.909 121 V CB -0.112 31.724 31.823 0.022 0.000 1.090 121 V HN 0.997 nan 8.190 nan 0.000 0.486 122 S N 4.095 119.795 115.700 -0.000 0.000 2.579 122 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 122 S C 0.159 174.757 174.600 -0.002 0.000 1.345 122 S CA -0.057 58.142 58.200 -0.001 0.000 1.031 122 S CB 1.493 64.690 63.200 -0.005 0.000 0.892 122 S HN 0.713 nan 8.310 nan 0.000 0.529 123 S N 0.000 115.699 115.700 -0.001 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 123 S CB 0.000 63.201 63.200 0.002 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517