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 2b4j_1_B DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACWWAGIK QEFGIPYNPQ SQGVIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNKK RXXXXXXXSA GERIVDIIAT DATA SEQUENCE DI 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.549 174.600 -0.085 0.000 1.055 57 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 57 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 58 P HA 0.223 nan 4.420 nan 0.000 0.226 58 P C 1.118 178.537 177.300 0.199 0.000 1.153 58 P CA 1.337 64.492 63.100 0.091 0.000 0.777 58 P CB -0.349 31.404 31.700 0.087 0.000 0.794 59 G N -1.012 107.869 108.800 0.134 0.000 3.337 59 G HA2 0.178 4.115 3.960 -0.038 0.000 0.246 59 G HA3 0.178 4.115 3.960 -0.038 0.000 0.246 59 G C 0.152 175.213 174.900 0.270 0.000 1.131 59 G CA -0.055 45.188 45.100 0.238 0.000 0.773 59 G HN 0.076 nan 8.290 nan 0.000 0.544 60 I N 0.680 121.296 120.570 0.077 0.000 2.331 60 I HA 0.476 4.623 4.170 -0.038 0.000 0.292 60 I C -0.986 175.112 176.117 -0.033 0.000 0.998 60 I CA -1.605 59.732 61.300 0.062 0.000 1.267 60 I CB 0.526 38.536 38.000 0.016 0.000 1.386 60 I HN 0.033 nan 8.210 nan 0.000 0.476 61 W N 4.390 125.713 121.300 0.039 0.000 2.844 61 W HA 0.550 5.189 4.660 -0.035 0.000 0.340 61 W C 0.002 176.562 176.519 0.069 0.000 1.093 61 W CA -0.476 56.907 57.345 0.063 0.000 1.212 61 W CB 1.285 30.804 29.460 0.098 0.000 1.422 61 W HN 0.386 nan 8.180 nan 0.000 0.515 62 Q N 1.790 121.747 119.800 0.261 0.000 2.312 62 Q HA 0.646 4.963 4.340 -0.038 0.000 0.263 62 Q C -1.466 174.614 176.000 0.134 0.000 0.995 62 Q CA -0.860 55.034 55.803 0.152 0.000 0.853 62 Q CB 1.615 30.381 28.738 0.046 0.000 1.300 62 Q HN 0.386 nan 8.270 nan 0.000 0.448 63 L N 3.329 124.560 121.223 0.013 0.000 2.354 63 L HA 0.592 4.909 4.340 -0.038 0.000 0.269 63 L C -0.676 176.108 176.870 -0.142 0.000 1.005 63 L CA -0.210 54.627 54.840 -0.006 0.000 0.819 63 L CB 1.888 43.973 42.059 0.044 0.000 1.311 63 L HN 0.736 nan 8.230 nan 0.000 0.423 64 D N 0.651 121.068 120.400 0.028 0.000 2.639 64 D HA 0.265 4.882 4.640 -0.038 0.000 0.271 64 D C -1.664 174.736 176.300 0.168 0.000 1.254 64 D CA -0.376 53.696 54.000 0.119 0.000 0.810 64 D CB 1.687 42.508 40.800 0.036 0.000 1.351 64 D HN 0.425 nan 8.370 nan 0.000 0.427 65 C N 0.495 119.898 119.300 0.172 0.000 2.355 65 C HA 0.793 5.230 4.460 -0.038 0.000 0.332 65 C C 0.508 175.399 174.990 -0.164 0.000 1.255 65 C CA -0.161 58.824 59.018 -0.055 0.000 1.792 65 C CB 0.815 28.489 27.740 -0.110 0.000 2.300 65 C HN 0.604 nan 8.230 nan 0.000 0.515 66 T N 0.888 115.280 114.554 -0.270 0.000 2.927 66 T HA 0.630 4.957 4.350 -0.038 0.000 0.286 66 T C -1.367 173.013 174.700 -0.534 0.000 1.040 66 T CA -0.325 61.614 62.100 -0.268 0.000 1.010 66 T CB 0.812 69.637 68.868 -0.073 0.000 1.177 66 T HN 0.811 nan 8.240 nan 0.000 0.546 67 H N 0.272 119.351 119.070 0.015 0.000 2.717 67 H HA 0.781 5.313 4.556 -0.040 0.000 0.366 67 H C -0.928 174.407 175.328 0.013 0.000 1.132 67 H CA -0.742 55.313 56.048 0.012 0.000 1.180 67 H CB 1.574 31.343 29.762 0.012 0.000 1.678 67 H HN 0.333 nan 8.280 nan 0.000 0.537 68 L N 1.512 122.809 121.223 0.122 0.000 2.549 68 L HA 0.209 4.526 4.340 -0.038 0.000 0.259 68 L C -0.470 176.440 176.870 0.067 0.000 0.934 68 L CA -0.454 54.431 54.840 0.075 0.000 0.865 68 L CB 1.852 43.939 42.059 0.046 0.000 1.352 68 L HN 0.963 nan 8.230 nan 0.000 0.410 69 E N 2.483 122.715 120.200 0.053 0.000 2.586 69 E HA -0.267 4.060 4.350 -0.038 0.000 0.259 69 E C 0.925 177.553 176.600 0.047 0.000 1.107 69 E CA 0.761 57.187 56.400 0.043 0.000 0.754 69 E CB -1.093 28.631 29.700 0.040 0.000 1.335 69 E HN 1.164 nan 8.360 nan 0.000 0.411 70 G N -0.133 108.699 108.800 0.054 0.000 2.162 70 G HA2 -0.377 3.560 3.960 -0.038 0.000 0.260 70 G HA3 -0.377 3.560 3.960 -0.038 0.000 0.260 70 G C 0.185 175.127 174.900 0.070 0.000 0.976 70 G CA 1.048 46.178 45.100 0.050 0.000 0.655 70 G HN 0.286 nan 8.290 nan 0.000 0.533 71 K N -0.560 119.890 120.400 0.083 0.000 2.166 71 K HA 0.691 4.988 4.320 -0.038 0.000 0.245 71 K C -0.017 176.639 176.600 0.094 0.000 0.967 71 K CA -0.906 55.428 56.287 0.077 0.000 0.863 71 K CB 2.505 35.037 32.500 0.054 0.000 1.107 71 K HN 0.018 nan 8.250 nan 0.000 0.436 72 V N 3.130 123.076 119.914 0.053 0.000 2.427 72 V HA 0.369 4.466 4.120 -0.038 0.000 0.286 72 V C -0.264 175.776 176.094 -0.090 0.000 1.034 72 V CA -0.633 61.644 62.300 -0.038 0.000 0.893 72 V CB 0.876 32.692 31.823 -0.012 0.000 0.982 72 V HN 0.561 nan 8.190 nan 0.000 0.452 73 I N 5.648 126.119 120.570 -0.165 0.000 2.382 73 I HA 0.347 4.494 4.170 -0.038 0.000 0.286 73 I C -0.701 175.310 176.117 -0.176 0.000 1.002 73 I CA -0.676 60.549 61.300 -0.124 0.000 1.135 73 I CB 1.770 39.722 38.000 -0.080 0.000 1.288 73 I HN 0.403 nan 8.210 nan 0.000 0.448 74 L N 8.931 130.025 121.223 -0.215 0.000 2.276 74 L HA 0.529 4.846 4.340 -0.038 0.000 0.286 74 L C -0.597 176.076 176.870 -0.329 0.000 1.061 74 L CA -0.066 54.576 54.840 -0.331 0.000 0.807 74 L CB 1.260 42.971 42.059 -0.581 0.000 1.177 74 L HN 0.306 nan 8.230 nan 0.000 0.429 75 V N 5.064 124.874 119.914 -0.174 0.000 2.495 75 V HA 0.831 4.928 4.120 -0.038 0.000 0.298 75 V C 0.072 176.209 176.094 0.071 0.000 1.031 75 V CA -0.512 61.767 62.300 -0.034 0.000 0.871 75 V CB 1.279 33.089 31.823 -0.021 0.000 0.988 75 V HN 0.984 nan 8.190 nan 0.000 0.432 76 A N 4.556 127.532 122.820 0.259 0.000 2.318 76 A HA 0.877 5.174 4.320 -0.038 0.000 0.324 76 A C -0.843 176.990 177.584 0.415 0.000 1.170 76 A CA -0.536 51.751 52.037 0.416 0.000 0.810 76 A CB 1.462 20.825 19.000 0.605 0.000 1.198 76 A HN 0.698 nan 8.150 nan 0.000 0.484 77 V N 3.370 123.498 119.914 0.357 0.000 2.448 77 V HA 0.268 4.365 4.120 -0.038 0.000 0.295 77 V C 0.076 176.168 176.094 -0.003 0.000 1.025 77 V CA -0.599 61.797 62.300 0.159 0.000 0.859 77 V CB 1.559 33.395 31.823 0.022 0.000 0.988 77 V HN 0.958 nan 8.190 nan 0.000 0.431 78 H N 4.105 122.864 119.070 -0.519 0.000 2.934 78 H HA 0.209 4.742 4.556 -0.039 0.000 0.273 78 H C 0.739 175.754 175.328 -0.522 0.000 1.121 78 H CA -0.234 55.145 56.048 -1.115 0.000 1.451 78 H CB 1.616 30.505 29.762 -1.454 0.000 1.469 78 H HN 0.535 nan 8.280 nan 0.000 0.476 79 V N 5.297 124.802 119.914 -0.680 0.000 2.282 79 V HA -0.332 3.765 4.120 -0.038 0.000 0.249 79 V C 2.669 178.512 176.094 -0.418 0.000 1.057 79 V CA 2.134 64.184 62.300 -0.417 0.000 1.032 79 V CB -1.012 30.629 31.823 -0.303 0.000 0.645 79 V HN 0.864 nan 8.190 nan 0.000 0.447 80 A N 0.328 122.768 122.820 -0.633 0.000 1.972 80 A HA -0.187 4.110 4.320 -0.038 0.000 0.219 80 A C 2.406 179.860 177.584 -0.217 0.000 1.169 80 A CA 2.451 54.253 52.037 -0.392 0.000 0.635 80 A CB -0.438 18.328 19.000 -0.389 0.000 0.810 80 A HN 0.723 nan 8.150 nan 0.000 0.446 81 S N -3.568 112.033 115.700 -0.165 0.000 2.524 81 S HA 0.417 4.864 4.470 -0.038 0.000 0.222 81 S C 1.481 176.077 174.600 -0.008 0.000 1.040 81 S CA 1.138 59.327 58.200 -0.018 0.000 0.915 81 S CB 0.083 63.333 63.200 0.082 0.000 0.831 81 S HN 1.894 nan 8.310 nan 0.000 0.492 82 G N 0.896 109.679 108.800 -0.029 0.000 2.162 82 G HA2 -0.345 3.592 3.960 -0.038 0.000 0.260 82 G HA3 -0.345 3.592 3.960 -0.038 0.000 0.260 82 G C -0.072 174.927 174.900 0.165 0.000 0.976 82 G CA 0.356 45.483 45.100 0.045 0.000 0.655 82 G HN 0.840 nan 8.290 nan 0.000 0.533 83 Y N 1.731 122.016 120.300 -0.024 0.000 2.597 83 Y HA 0.478 5.004 4.550 -0.039 0.000 0.336 83 Y C 0.786 176.717 175.900 0.051 0.000 1.216 83 Y CA 0.130 58.226 58.100 -0.007 0.000 1.463 83 Y CB 0.326 38.668 38.460 -0.196 0.000 1.303 83 Y HN 0.611 nan 8.280 nan 0.000 0.576 84 I N 2.108 122.368 120.570 -0.517 0.000 2.892 84 I HA 0.682 4.829 4.170 -0.038 0.000 0.306 84 I C -1.435 174.413 176.117 -0.448 0.000 1.078 84 I CA -1.077 60.029 61.300 -0.323 0.000 1.032 84 I CB 2.617 40.502 38.000 -0.192 0.000 1.229 84 I HN 0.611 nan 8.210 nan 0.000 0.435 85 E N 2.487 122.696 120.200 0.015 0.000 2.317 85 E HA 0.821 5.148 4.350 -0.038 0.000 0.270 85 E C -1.317 175.450 176.600 0.279 0.000 0.885 85 E CA -1.233 55.262 56.400 0.157 0.000 0.760 85 E CB 2.584 32.447 29.700 0.271 0.000 1.227 85 E HN 0.895 nan 8.360 nan 0.000 0.434 86 A N 2.123 125.103 122.820 0.267 0.000 2.604 86 A HA 0.656 4.952 4.320 -0.038 0.000 0.295 86 A C -1.458 176.266 177.584 0.232 0.000 1.067 86 A CA -0.558 51.603 52.037 0.206 0.000 0.683 86 A CB 2.104 21.147 19.000 0.071 0.000 1.281 86 A HN 0.605 nan 8.150 nan 0.000 0.407 87 E N 0.655 120.949 120.200 0.157 0.000 2.363 87 E HA 0.465 4.792 4.350 -0.038 0.000 0.281 87 E C -1.535 175.093 176.600 0.048 0.000 0.953 87 E CA -0.643 55.846 56.400 0.148 0.000 0.778 87 E CB 2.207 32.077 29.700 0.283 0.000 1.220 87 E HN 0.543 nan 8.360 nan 0.000 0.431 88 V N 5.107 125.051 119.914 0.050 0.000 2.529 88 V HA 0.128 4.225 4.120 -0.038 0.000 0.292 88 V C 0.471 176.588 176.094 0.038 0.000 1.028 88 V CA 0.377 62.693 62.300 0.027 0.000 1.074 88 V CB -0.272 31.574 31.823 0.038 0.000 0.958 88 V HN 0.426 nan 8.190 nan 0.000 0.481 89 I N 4.229 124.806 120.570 0.011 0.000 2.562 89 I HA 0.545 4.692 4.170 -0.038 0.000 0.301 89 I C -1.540 174.586 176.117 0.016 0.000 1.003 89 I CA -2.358 58.957 61.300 0.024 0.000 1.127 89 I CB 1.994 39.994 38.000 -0.001 0.000 1.304 89 I HN 0.325 nan 8.210 nan 0.000 0.446 90 P HA 0.083 nan 4.420 nan 0.000 0.226 90 P C 0.192 177.497 177.300 0.008 0.000 1.153 90 P CA 0.790 63.897 63.100 0.012 0.000 0.777 90 P CB 0.303 32.007 31.700 0.006 0.000 0.794 91 A N -0.479 122.342 122.820 0.001 0.000 2.589 91 A HA 0.356 4.653 4.320 -0.038 0.000 0.296 91 A C -0.954 176.618 177.584 -0.020 0.000 1.062 91 A CA -0.607 51.428 52.037 -0.003 0.000 0.686 91 A CB 0.782 19.778 19.000 -0.007 0.000 1.282 91 A HN -0.086 nan 8.150 nan 0.000 0.404 92 E N 1.626 121.814 120.200 -0.019 0.000 1.979 92 E HA 0.367 4.694 4.350 -0.038 0.000 0.285 92 E C 0.099 176.647 176.600 -0.085 0.000 1.188 92 E CA 0.236 56.602 56.400 -0.056 0.000 1.214 92 E CB -0.073 29.625 29.700 -0.003 0.000 1.210 92 E HN 0.715 nan 8.360 nan 0.000 0.477 93 T N -1.976 112.525 114.554 -0.088 0.000 2.916 93 T HA 0.468 4.795 4.350 -0.038 0.000 0.292 93 T C 1.204 175.854 174.700 -0.083 0.000 1.064 93 T CA -0.468 61.590 62.100 -0.070 0.000 1.011 93 T CB 1.619 70.466 68.868 -0.036 0.000 1.152 93 T HN 0.109 nan 8.240 nan 0.000 0.510 94 G N -0.104 108.664 108.800 -0.054 0.000 2.422 94 G HA2 -0.182 3.755 3.960 -0.038 0.000 0.218 94 G HA3 -0.182 3.755 3.960 -0.038 0.000 0.218 94 G C 1.336 176.244 174.900 0.014 0.000 1.146 94 G CA 0.902 45.987 45.100 -0.024 0.000 0.769 94 G HN 0.691 nan 8.290 nan 0.000 0.547 95 Q N 0.572 120.379 119.800 0.011 0.000 2.050 95 Q HA -0.083 4.234 4.340 -0.038 0.000 0.202 95 Q C 2.410 178.448 176.000 0.063 0.000 0.980 95 Q CA 1.492 57.311 55.803 0.027 0.000 0.840 95 Q CB -0.289 28.446 28.738 -0.005 0.000 0.898 95 Q HN 0.405 nan 8.270 nan 0.000 0.424 96 E N -0.801 119.425 120.200 0.044 0.000 2.106 96 E HA -0.088 4.239 4.350 -0.038 0.000 0.192 96 E C 1.965 178.646 176.600 0.135 0.000 0.984 96 E CA 1.527 57.985 56.400 0.097 0.000 0.806 96 E CB -0.275 29.448 29.700 0.038 0.000 0.750 96 E HN 0.418 nan 8.360 nan 0.000 0.458 97 T N 1.257 115.839 114.554 0.047 0.000 2.737 97 T HA -0.072 4.255 4.350 -0.038 0.000 0.265 97 T C 1.987 176.794 174.700 0.177 0.000 1.038 97 T CA 1.400 63.530 62.100 0.051 0.000 1.144 97 T CB -0.215 68.591 68.868 -0.104 0.000 0.866 97 T HN 0.252 nan 8.240 nan 0.000 0.434 98 A N 0.790 123.703 122.820 0.155 0.000 1.908 98 A HA -0.148 4.149 4.320 -0.038 0.000 0.218 98 A C 2.132 179.836 177.584 0.200 0.000 1.181 98 A CA 1.720 53.858 52.037 0.169 0.000 0.627 98 A CB -1.065 18.016 19.000 0.134 0.000 0.818 98 A HN 0.560 nan 8.150 nan 0.000 0.445 99 Y N -0.867 119.481 120.300 0.079 0.000 2.200 99 Y HA -0.175 4.369 4.550 -0.010 0.000 0.290 99 Y C 2.005 177.963 175.900 0.097 0.000 1.137 99 Y CA 1.484 59.618 58.100 0.056 0.000 1.163 99 Y CB -0.740 37.746 38.460 0.043 0.000 0.988 99 Y HN 0.355 nan 8.280 nan 0.000 0.518 100 F N -0.158 119.758 119.950 -0.058 0.000 2.134 100 F HA -0.243 4.258 4.527 -0.044 0.000 0.299 100 F C 2.080 177.819 175.800 -0.101 0.000 1.097 100 F CA 1.709 59.639 58.000 -0.116 0.000 1.264 100 F CB -0.484 38.512 39.000 -0.005 0.000 1.001 100 F HN 0.058 nan 8.300 nan 0.000 0.479 101 L N -0.170 121.185 121.223 0.220 0.000 2.046 101 L HA -0.248 4.069 4.340 -0.038 0.000 0.208 101 L C 2.427 179.266 176.870 -0.052 0.000 1.077 101 L CA 1.138 56.030 54.840 0.086 0.000 0.747 101 L CB -0.577 41.573 42.059 0.151 0.000 0.896 101 L HN 0.249 nan 8.230 nan 0.000 0.432 102 L N -0.602 120.595 121.223 -0.043 0.000 2.046 102 L HA -0.260 4.057 4.340 -0.038 0.000 0.208 102 L C 2.639 179.412 176.870 -0.161 0.000 1.077 102 L CA 1.411 56.209 54.840 -0.069 0.000 0.747 102 L CB -0.448 41.568 42.059 -0.072 0.000 0.896 102 L HN 0.231 nan 8.230 nan 0.000 0.432 103 K N -0.269 119.956 120.400 -0.291 0.000 2.026 103 K HA -0.218 4.079 4.320 -0.038 0.000 0.208 103 K C 2.051 178.465 176.600 -0.310 0.000 1.048 103 K CA 1.228 57.312 56.287 -0.339 0.000 0.929 103 K CB -0.351 31.862 32.500 -0.478 0.000 0.713 103 K HN 0.086 nan 8.250 nan 0.000 0.439 104 L N 1.231 122.226 121.223 -0.380 0.000 2.042 104 L HA -0.175 4.142 4.340 -0.038 0.000 0.210 104 L C 2.220 178.954 176.870 -0.228 0.000 1.076 104 L CA 1.864 56.498 54.840 -0.343 0.000 0.749 104 L CB -0.567 41.216 42.059 -0.460 0.000 0.893 104 L HN 0.139 nan 8.230 nan 0.000 0.432 105 A N -0.947 121.767 122.820 -0.178 0.000 2.015 105 A HA -0.004 4.293 4.320 -0.038 0.000 0.219 105 A C 2.237 179.779 177.584 -0.071 0.000 1.163 105 A CA 1.255 53.232 52.037 -0.100 0.000 0.646 105 A CB -1.299 17.683 19.000 -0.030 0.000 0.806 105 A HN 0.531 nan 8.150 nan 0.000 0.448 106 G N -0.969 107.772 108.800 -0.099 0.000 2.572 106 G HA2 -0.064 3.873 3.960 -0.038 0.000 0.216 106 G HA3 -0.064 3.873 3.960 -0.038 0.000 0.216 106 G C 1.605 176.403 174.900 -0.171 0.000 1.133 106 G CA 0.796 45.838 45.100 -0.096 0.000 0.791 106 G HN 0.559 nan 8.290 nan 0.000 0.538 107 R N -1.614 118.735 120.500 -0.251 0.000 2.146 107 R HA 0.223 4.540 4.340 -0.038 0.000 0.206 107 R C -0.119 175.787 176.300 -0.656 0.000 1.049 107 R CA -0.028 55.774 56.100 -0.497 0.000 1.029 107 R CB 0.219 30.189 30.300 -0.550 0.000 0.949 107 R HN 0.341 nan 8.270 nan 0.000 0.471 108 W N 0.238 121.480 121.300 -0.097 0.000 2.962 108 W HA 0.414 5.050 4.660 -0.040 0.000 0.341 108 W C -2.275 174.241 176.519 -0.006 0.000 1.155 108 W CA -2.518 54.812 57.345 -0.024 0.000 1.165 108 W CB 1.478 30.982 29.460 0.074 0.000 1.435 108 W HN -0.145 nan 8.180 nan 0.000 0.546 109 P HA 0.118 nan 4.420 nan 0.000 0.247 109 P C -0.595 176.863 177.300 0.264 0.000 1.756 109 P CA 0.124 63.351 63.100 0.212 0.000 1.117 109 P CB 0.065 31.866 31.700 0.169 0.000 1.869 110 V N 4.559 124.577 119.914 0.174 0.000 2.408 110 V HA 0.122 4.219 4.120 -0.038 0.000 0.267 110 V C 1.353 177.513 176.094 0.110 0.000 1.047 110 V CA 0.301 62.690 62.300 0.149 0.000 0.937 110 V CB 0.802 32.552 31.823 -0.120 0.000 0.999 110 V HN 0.274 nan 8.190 nan 0.000 0.472 111 K N 2.016 122.507 120.400 0.151 0.000 2.287 111 K HA 0.221 4.518 4.320 -0.038 0.000 0.199 111 K C 0.402 177.023 176.600 0.035 0.000 1.061 111 K CA 0.530 56.860 56.287 0.072 0.000 0.976 111 K CB 0.571 33.113 32.500 0.070 0.000 0.898 111 K HN 0.697 nan 8.250 nan 0.000 0.492 112 T N 0.923 115.508 114.554 0.053 0.000 2.921 112 T HA 0.437 4.764 4.350 -0.038 0.000 0.297 112 T C -1.331 173.339 174.700 -0.051 0.000 1.013 112 T CA -0.922 61.142 62.100 -0.061 0.000 0.990 112 T CB 1.986 70.763 68.868 -0.151 0.000 1.023 112 T HN -0.044 nan 8.240 nan 0.000 0.447 113 V N 0.719 120.551 119.914 -0.137 0.000 2.409 113 V HA 0.585 4.682 4.120 -0.038 0.000 0.291 113 V C -0.563 175.371 176.094 -0.266 0.000 1.020 113 V CA -0.799 61.445 62.300 -0.093 0.000 0.848 113 V CB 1.069 32.879 31.823 -0.022 0.000 0.990 113 V HN 0.878 nan 8.190 nan 0.000 0.430 114 H N 4.124 123.144 119.070 -0.083 0.000 2.517 114 H HA 0.665 5.198 4.556 -0.038 0.000 0.317 114 H C 0.380 175.565 175.328 -0.238 0.000 1.080 114 H CA 0.358 56.311 56.048 -0.158 0.000 1.301 114 H CB 1.999 31.695 29.762 -0.110 0.000 1.425 114 H HN 1.009 nan 8.280 nan 0.000 0.471 115 T N -0.156 114.273 114.554 -0.208 0.000 2.887 115 T HA 0.317 4.644 4.350 -0.038 0.000 0.292 115 T C 0.010 174.618 174.700 -0.154 0.000 1.087 115 T CA -1.127 60.708 62.100 -0.442 0.000 1.009 115 T CB 2.018 70.397 68.868 -0.815 0.000 1.203 115 T HN 0.489 nan 8.240 nan 0.000 0.518 116 D N 0.603 120.921 120.400 -0.136 0.000 2.425 116 D HA 0.234 4.851 4.640 -0.038 0.000 0.274 116 D C 0.289 176.774 176.300 0.309 0.000 1.242 116 D CA -0.716 53.361 54.000 0.129 0.000 1.060 116 D CB -0.046 40.851 40.800 0.161 0.000 1.112 116 D HN 0.539 nan 8.370 nan 0.000 0.561 117 N N -1.739 117.129 118.700 0.280 0.000 2.276 117 N HA 0.255 4.972 4.740 -0.038 0.000 0.212 117 N C 0.219 175.862 175.510 0.223 0.000 1.127 117 N CA -0.111 53.076 53.050 0.228 0.000 0.834 117 N CB 0.549 39.090 38.487 0.090 0.000 1.014 117 N HN 0.529 nan 8.380 nan 0.000 0.491 118 G N -0.468 108.534 108.800 0.337 0.000 2.368 118 G HA2 -0.111 3.826 3.960 -0.038 0.000 0.233 118 G HA3 -0.111 3.826 3.960 -0.038 0.000 0.233 118 G C 1.086 176.093 174.900 0.179 0.000 1.267 118 G CA -0.198 45.061 45.100 0.266 0.000 0.873 118 G HN 0.190 nan 8.290 nan 0.000 0.539 119 S N 1.457 117.202 115.700 0.074 0.000 2.380 119 S HA -0.236 4.211 4.470 -0.038 0.000 0.229 119 S C 2.425 177.022 174.600 -0.004 0.000 1.043 119 S CA 1.984 60.202 58.200 0.029 0.000 1.038 119 S CB -0.325 62.878 63.200 0.005 0.000 0.872 119 S HN 0.845 nan 8.310 nan 0.000 0.456 120 N N 0.234 118.867 118.700 -0.111 0.000 2.244 120 N HA -0.085 4.632 4.740 -0.038 0.000 0.183 120 N C 1.307 176.683 175.510 -0.223 0.000 1.016 120 N CA 1.203 54.112 53.050 -0.235 0.000 0.866 120 N CB -0.941 37.286 38.487 -0.433 0.000 0.980 120 N HN 0.484 nan 8.380 nan 0.000 0.430 121 F N 1.555 121.587 119.950 0.135 0.000 2.416 121 F HA 0.094 4.601 4.527 -0.035 0.000 0.296 121 F C 2.509 178.502 175.800 0.322 0.000 1.099 121 F CA 1.225 59.351 58.000 0.210 0.000 1.427 121 F CB -0.699 38.447 39.000 0.243 0.000 1.079 121 F HN 0.176 nan 8.300 nan 0.000 0.536 122 T N -3.610 111.166 114.554 0.370 0.000 3.100 122 T HA 0.057 4.384 4.350 -0.038 0.000 0.253 122 T C 1.064 175.855 174.700 0.151 0.000 1.118 122 T CA 0.212 62.441 62.100 0.215 0.000 1.058 122 T CB -0.520 68.330 68.868 -0.031 0.000 0.953 122 T HN 0.061 nan 8.240 nan 0.000 0.515 123 S N 1.435 117.215 115.700 0.133 0.000 2.571 123 S HA -0.010 4.437 4.470 -0.038 0.000 0.298 123 S C 1.463 176.129 174.600 0.111 0.000 1.280 123 S CA 0.295 58.548 58.200 0.089 0.000 1.052 123 S CB 0.166 63.403 63.200 0.063 0.000 0.799 123 S HN 0.503 nan 8.310 nan 0.000 0.501 124 T N 3.575 118.175 114.554 0.077 0.000 2.833 124 T HA -0.119 4.208 4.350 -0.038 0.000 0.269 124 T C 2.108 176.864 174.700 0.092 0.000 1.054 124 T CA 1.830 63.976 62.100 0.077 0.000 1.135 124 T CB -0.671 68.223 68.868 0.044 0.000 0.869 124 T HN 0.901 nan 8.240 nan 0.000 0.466 125 T N 1.111 115.714 114.554 0.082 0.000 2.867 125 T HA -0.063 4.264 4.350 -0.038 0.000 0.268 125 T C 2.022 176.797 174.700 0.125 0.000 1.057 125 T CA 0.948 63.102 62.100 0.090 0.000 1.136 125 T CB -0.552 68.353 68.868 0.062 0.000 0.874 125 T HN 0.193 nan 8.240 nan 0.000 0.466 126 V N 1.514 121.511 119.914 0.138 0.000 2.358 126 V HA -0.106 3.991 4.120 -0.038 0.000 0.246 126 V C 2.753 178.968 176.094 0.202 0.000 1.047 126 V CA 1.975 64.382 62.300 0.177 0.000 1.035 126 V CB -0.541 31.408 31.823 0.210 0.000 0.658 126 V HN 0.534 nan 8.190 nan 0.000 0.452 127 K N 0.375 120.898 120.400 0.204 0.000 2.103 127 K HA -0.183 4.114 4.320 -0.038 0.000 0.207 127 K C 2.293 179.045 176.600 0.252 0.000 1.048 127 K CA 1.567 57.984 56.287 0.217 0.000 0.930 127 K CB -0.434 32.178 32.500 0.187 0.000 0.716 127 K HN 0.490 nan 8.250 nan 0.000 0.444 128 A N 1.576 124.535 122.820 0.231 0.000 1.902 128 A HA -0.104 4.193 4.320 -0.038 0.000 0.217 128 A C 2.404 180.232 177.584 0.408 0.000 1.181 128 A CA 1.787 54.011 52.037 0.312 0.000 0.623 128 A CB -0.672 18.454 19.000 0.210 0.000 0.818 128 A HN 0.333 nan 8.150 nan 0.000 0.443 129 A N -0.993 121.995 122.820 0.280 0.000 1.902 129 A HA -0.185 4.112 4.320 -0.038 0.000 0.217 129 A C 2.313 180.063 177.584 0.276 0.000 1.181 129 A CA 1.737 53.928 52.037 0.256 0.000 0.623 129 A CB -1.274 17.831 19.000 0.175 0.000 0.818 129 A HN 0.596 nan 8.150 nan 0.000 0.443 130 C N -2.800 116.647 119.300 0.244 0.000 2.446 130 C HA -0.110 4.326 4.460 -0.038 0.000 0.277 130 C C 2.351 177.459 174.990 0.196 0.000 1.275 130 C CA 0.604 59.733 59.018 0.185 0.000 1.727 130 C CB -1.542 26.291 27.740 0.154 0.000 2.010 130 C HN 0.884 nan 8.230 nan 0.000 0.486 131 W N 0.072 121.446 121.300 0.123 0.000 2.355 131 W HA -0.180 4.455 4.660 -0.041 0.000 0.309 131 W C 2.462 179.050 176.519 0.114 0.000 1.206 131 W CA 1.618 59.023 57.345 0.100 0.000 1.284 131 W CB -0.819 28.704 29.460 0.105 0.000 1.145 131 W HN 0.507 nan 8.180 nan 0.000 0.502 132 W N 1.084 122.279 121.300 -0.175 0.000 2.338 132 W HA -0.166 4.477 4.660 -0.028 0.000 0.304 132 W C 2.235 178.519 176.519 -0.392 0.000 1.212 132 W CA 3.290 60.338 57.345 -0.496 0.000 1.264 132 W CB -0.600 28.813 29.460 -0.077 0.000 1.142 132 W HN -0.031 nan 8.180 nan 0.000 0.512 133 A N -0.297 122.569 122.820 0.076 0.000 2.251 133 A HA 0.369 4.666 4.320 -0.038 0.000 0.209 133 A C 1.576 179.059 177.584 -0.168 0.000 1.187 133 A CA 0.914 52.948 52.037 -0.004 0.000 0.823 133 A CB -1.081 18.022 19.000 0.173 0.000 0.846 133 A HN 0.870 nan 8.150 nan 0.000 0.486 134 G N -0.494 108.166 108.800 -0.233 0.000 2.182 134 G HA2 -0.212 3.725 3.960 -0.038 0.000 0.248 134 G HA3 -0.212 3.725 3.960 -0.038 0.000 0.248 134 G C -0.072 174.786 174.900 -0.070 0.000 1.042 134 G CA 0.336 45.326 45.100 -0.182 0.000 0.775 134 G HN 0.489 nan 8.290 nan 0.000 0.501 135 I N 0.158 120.715 120.570 -0.022 0.000 2.359 135 I HA 0.332 4.479 4.170 -0.038 0.000 0.294 135 I C 0.643 176.765 176.117 0.009 0.000 0.987 135 I CA -0.867 60.434 61.300 0.001 0.000 1.225 135 I CB 1.661 39.671 38.000 0.016 0.000 1.366 135 I HN 0.147 nan 8.210 nan 0.000 0.466 136 K N 6.878 127.270 120.400 -0.014 0.000 2.297 136 K HA 0.211 4.508 4.320 -0.038 0.000 0.286 136 K C -0.462 176.079 176.600 -0.098 0.000 1.053 136 K CA -0.383 55.885 56.287 -0.031 0.000 0.940 136 K CB 0.939 33.418 32.500 -0.035 0.000 1.019 136 K HN 0.570 nan 8.250 nan 0.000 0.475 137 Q N 3.401 123.131 119.800 -0.117 0.000 2.257 137 Q HA 0.143 4.460 4.340 -0.038 0.000 0.255 137 Q C -1.214 174.547 176.000 -0.398 0.000 0.920 137 Q CA -0.410 55.222 55.803 -0.284 0.000 0.927 137 Q CB 1.234 29.797 28.738 -0.291 0.000 1.229 137 Q HN 0.622 nan 8.270 nan 0.000 0.433 138 E N 3.143 123.055 120.200 -0.479 0.000 2.187 138 E HA 0.321 4.648 4.350 -0.038 0.000 0.268 138 E C -1.227 175.124 176.600 -0.414 0.000 0.896 138 E CA -0.512 55.688 56.400 -0.333 0.000 0.766 138 E CB 1.229 30.824 29.700 -0.175 0.000 1.142 138 E HN 0.452 nan 8.360 nan 0.000 0.408 139 F N -0.138 119.850 119.950 0.063 0.000 2.403 139 F HA 0.379 4.882 4.527 -0.040 0.000 0.326 139 F C 1.471 177.312 175.800 0.068 0.000 1.081 139 F CA -0.753 57.283 58.000 0.061 0.000 1.041 139 F CB 1.089 40.129 39.000 0.066 0.000 1.234 139 F HN 0.526 nan 8.300 nan 0.000 0.503 140 G N 2.467 111.410 108.800 0.238 0.000 3.316 140 G HA2 0.423 4.360 3.960 -0.038 0.000 0.255 140 G HA3 0.423 4.360 3.960 -0.038 0.000 0.255 140 G C -0.459 174.535 174.900 0.156 0.000 0.880 140 G CA -0.039 45.141 45.100 0.134 0.000 1.956 140 G HN 0.437 nan 8.290 nan 0.000 0.634 141 I N 2.146 122.812 120.570 0.160 0.000 2.410 141 I HA 0.286 4.433 4.170 -0.038 0.000 0.286 141 I C -1.813 174.365 176.117 0.102 0.000 1.009 141 I CA -1.937 59.443 61.300 0.133 0.000 1.111 141 I CB 2.274 40.349 38.000 0.124 0.000 1.262 141 I HN 0.153 nan 8.210 nan 0.000 0.443 142 P HA 0.104 nan 4.420 nan 0.000 0.276 142 P C -0.826 176.546 177.300 0.120 0.000 1.244 142 P CA -0.349 62.813 63.100 0.104 0.000 0.801 142 P CB 0.624 32.374 31.700 0.083 0.000 1.006 143 Y N 1.775 122.092 120.300 0.028 0.000 2.810 143 Y HA -0.046 4.481 4.550 -0.039 0.000 0.332 143 Y C 0.543 176.448 175.900 0.008 0.000 1.243 143 Y CA 0.554 58.667 58.100 0.021 0.000 1.537 143 Y CB 0.036 38.508 38.460 0.020 0.000 1.265 143 Y HN 0.316 nan 8.280 nan 0.000 0.572 144 N N 8.516 126.885 118.700 -0.552 0.000 2.564 144 N HA 0.231 4.948 4.740 -0.038 0.000 0.248 144 N C -2.288 172.852 175.510 -0.617 0.000 0.986 144 N CA -1.900 50.902 53.050 -0.412 0.000 0.921 144 N CB 1.729 40.057 38.487 -0.265 0.000 1.136 144 N HN 0.415 nan 8.380 nan 0.000 0.509 145 P HA -0.140 nan 4.420 nan 0.000 0.216 145 P C 1.074 178.271 177.300 -0.173 0.000 1.150 145 P CA 1.352 64.316 63.100 -0.227 0.000 0.837 145 P CB 0.531 32.239 31.700 0.012 0.000 0.786 146 Q N -0.778 118.931 119.800 -0.151 0.000 1.993 146 Q HA -0.153 4.163 4.340 -0.038 0.000 0.202 146 Q C 2.451 178.364 176.000 -0.145 0.000 0.984 146 Q CA 1.895 57.627 55.803 -0.118 0.000 0.837 146 Q CB -0.916 27.760 28.738 -0.104 0.000 0.902 146 Q HN 0.167 nan 8.270 nan 0.000 0.423 147 S N 0.263 115.846 115.700 -0.195 0.000 2.383 147 S HA -0.242 4.205 4.470 -0.038 0.000 0.229 147 S C 1.931 176.417 174.600 -0.190 0.000 1.030 147 S CA 1.670 59.742 58.200 -0.213 0.000 1.002 147 S CB -0.078 62.962 63.200 -0.266 0.000 0.829 147 S HN 0.246 nan 8.310 nan 0.000 0.467 148 Q N 0.582 120.245 119.800 -0.229 0.000 2.230 148 Q HA 0.143 4.460 4.340 -0.038 0.000 0.202 148 Q C 1.937 177.901 176.000 -0.061 0.000 0.963 148 Q CA 1.599 57.317 55.803 -0.143 0.000 0.866 148 Q CB -1.035 27.598 28.738 -0.175 0.000 0.931 148 Q HN 0.536 nan 8.270 nan 0.000 0.452 149 G N -0.474 108.286 108.800 -0.068 0.000 2.418 149 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.217 149 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.217 149 G C 1.388 176.263 174.900 -0.041 0.000 1.158 149 G CA 1.022 46.101 45.100 -0.036 0.000 0.771 149 G HN 0.298 nan 8.290 nan 0.000 0.545 150 V N 0.717 120.592 119.914 -0.065 0.000 2.287 150 V HA -0.162 3.935 4.120 -0.038 0.000 0.248 150 V C 2.580 178.642 176.094 -0.054 0.000 1.053 150 V CA 1.769 64.030 62.300 -0.066 0.000 1.027 150 V CB -0.380 31.388 31.823 -0.092 0.000 0.646 150 V HN 0.376 nan 8.190 nan 0.000 0.447 151 I N -0.434 120.104 120.570 -0.053 0.000 2.286 151 I HA -0.120 4.027 4.170 -0.038 0.000 0.245 151 I C 2.520 178.625 176.117 -0.019 0.000 1.104 151 I CA 1.308 62.587 61.300 -0.036 0.000 1.397 151 I CB -0.261 37.719 38.000 -0.033 0.000 1.072 151 I HN 0.221 nan 8.210 nan 0.000 0.417 152 E N 0.007 120.204 120.200 -0.006 0.000 2.130 152 E HA -0.247 4.080 4.350 -0.038 0.000 0.196 152 E C 2.313 178.911 176.600 -0.003 0.000 0.998 152 E CA 1.498 57.903 56.400 0.009 0.000 0.806 152 E CB -0.563 29.150 29.700 0.023 0.000 0.738 152 E HN 0.442 nan 8.360 nan 0.000 0.459 153 S N 0.022 115.714 115.700 -0.013 0.000 2.368 153 S HA -0.137 4.310 4.470 -0.038 0.000 0.224 153 S C 1.857 176.442 174.600 -0.026 0.000 1.029 153 S CA 1.206 59.397 58.200 -0.015 0.000 0.988 153 S CB -0.042 63.147 63.200 -0.018 0.000 0.838 153 S HN 0.078 nan 8.310 nan 0.000 0.462 154 M N 2.388 121.961 119.600 -0.045 0.000 2.132 154 M HA 0.025 4.482 4.480 -0.038 0.000 0.263 154 M C 1.456 177.709 176.300 -0.079 0.000 1.065 154 M CA 1.439 56.689 55.300 -0.083 0.000 1.122 154 M CB -0.974 31.568 32.600 -0.096 0.000 1.365 154 M HN 0.228 nan 8.290 nan 0.000 0.411 155 N N 0.133 118.805 118.700 -0.045 0.000 2.120 155 N HA -0.148 4.569 4.740 -0.038 0.000 0.188 155 N C 1.637 177.135 175.510 -0.018 0.000 1.024 155 N CA 1.319 54.350 53.050 -0.030 0.000 0.852 155 N CB -0.339 38.143 38.487 -0.009 0.000 1.003 155 N HN 0.448 nan 8.380 nan 0.000 0.424 156 K N 0.432 120.826 120.400 -0.010 0.000 2.062 156 K HA -0.094 4.203 4.320 -0.038 0.000 0.205 156 K C 1.839 178.438 176.600 -0.002 0.000 1.051 156 K CA 0.821 57.108 56.287 0.000 0.000 0.941 156 K CB 0.004 32.508 32.500 0.006 0.000 0.719 156 K HN 0.028 nan 8.250 nan 0.000 0.440 157 E N 1.352 121.544 120.200 -0.013 0.000 2.077 157 E HA -0.181 4.146 4.350 -0.038 0.000 0.193 157 E C 1.787 178.379 176.600 -0.013 0.000 0.989 157 E CA 0.890 57.287 56.400 -0.006 0.000 0.800 157 E CB -0.214 29.480 29.700 -0.009 0.000 0.746 157 E HN 0.099 nan 8.360 nan 0.000 0.452 158 L N 0.956 122.148 121.223 -0.051 0.000 2.017 158 L HA -0.133 4.184 4.340 -0.038 0.000 0.208 158 L C 1.917 178.784 176.870 -0.005 0.000 1.073 158 L CA 1.979 56.791 54.840 -0.046 0.000 0.745 158 L CB -0.426 41.590 42.059 -0.071 0.000 0.894 158 L HN 0.021 nan 8.230 nan 0.000 0.432 159 K N -0.487 119.912 120.400 -0.002 0.000 2.097 159 K HA -0.237 4.060 4.320 -0.038 0.000 0.206 159 K C 2.172 178.783 176.600 0.019 0.000 1.049 159 K CA 1.652 57.946 56.287 0.012 0.000 0.933 159 K CB -0.218 32.290 32.500 0.014 0.000 0.717 159 K HN 0.341 nan 8.250 nan 0.000 0.442 160 K N 1.470 121.882 120.400 0.019 0.000 2.026 160 K HA -0.133 4.164 4.320 -0.038 0.000 0.208 160 K C 2.000 178.619 176.600 0.032 0.000 1.048 160 K CA 1.250 57.552 56.287 0.025 0.000 0.929 160 K CB -0.054 32.462 32.500 0.026 0.000 0.713 160 K HN 0.050 nan 8.250 nan 0.000 0.439 161 I N 1.025 121.619 120.570 0.039 0.000 2.179 161 I HA -0.280 3.867 4.170 -0.038 0.000 0.242 161 I C 2.323 178.468 176.117 0.047 0.000 1.088 161 I CA 1.150 62.481 61.300 0.053 0.000 1.357 161 I CB -0.293 37.752 38.000 0.076 0.000 1.051 161 I HN 0.169 nan 8.210 nan 0.000 0.409 162 I N 1.082 121.676 120.570 0.039 0.000 2.194 162 I HA -0.264 3.883 4.170 -0.038 0.000 0.246 162 I C 2.651 178.787 176.117 0.031 0.000 1.093 162 I CA 1.774 63.096 61.300 0.036 0.000 1.355 162 I CB -0.819 37.200 38.000 0.031 0.000 1.046 162 I HN 0.291 nan 8.210 nan 0.000 0.413 163 G N -0.395 108.421 108.800 0.028 0.000 2.422 163 G HA2 -0.239 3.698 3.960 -0.038 0.000 0.218 163 G HA3 -0.239 3.698 3.960 -0.038 0.000 0.218 163 G C 1.579 176.493 174.900 0.023 0.000 1.146 163 G CA 0.376 45.490 45.100 0.023 0.000 0.769 163 G HN 0.402 nan 8.290 nan 0.000 0.547 164 Q N -0.437 119.380 119.800 0.028 0.000 2.172 164 Q HA -0.004 4.313 4.340 -0.038 0.000 0.200 164 Q C 2.623 178.639 176.000 0.027 0.000 0.964 164 Q CA 1.484 57.304 55.803 0.029 0.000 0.855 164 Q CB 0.031 28.790 28.738 0.035 0.000 0.918 164 Q HN 0.559 nan 8.270 nan 0.000 0.444 165 V N -2.872 117.060 119.914 0.031 0.000 3.621 165 V HA 0.204 4.301 4.120 -0.038 0.000 0.285 165 V C 1.738 177.843 176.094 0.019 0.000 1.346 165 V CA 0.091 62.407 62.300 0.027 0.000 1.104 165 V CB 0.169 32.014 31.823 0.035 0.000 0.913 165 V HN 0.034 nan 8.190 nan 0.000 0.432 166 R N 3.522 124.033 120.500 0.018 0.000 2.103 166 R HA -0.195 4.122 4.340 -0.038 0.000 0.242 166 R C 1.683 177.985 176.300 0.003 0.000 1.142 166 R CA 2.440 58.548 56.100 0.013 0.000 0.960 166 R CB -0.903 29.405 30.300 0.013 0.000 0.858 166 R HN 0.814 nan 8.270 nan 0.000 0.439 167 D N -0.691 119.710 120.400 0.001 0.000 2.363 167 D HA -0.106 4.511 4.640 -0.038 0.000 0.226 167 D C 0.808 177.102 176.300 -0.009 0.000 1.020 167 D CA 0.587 54.584 54.000 -0.006 0.000 0.892 167 D CB -0.193 40.604 40.800 -0.003 0.000 0.900 167 D HN 0.438 nan 8.370 nan 0.000 0.531 168 Q N -0.447 119.350 119.800 -0.005 0.000 2.356 168 Q HA 0.391 4.708 4.340 -0.038 0.000 0.205 168 Q C 0.151 176.146 176.000 -0.010 0.000 0.901 168 Q CA 0.249 56.047 55.803 -0.007 0.000 0.938 168 Q CB 0.834 29.570 28.738 -0.005 0.000 1.081 168 Q HN 0.348 nan 8.270 nan 0.000 0.517 169 A N 0.038 122.852 122.820 -0.010 0.000 2.498 169 A HA 0.342 4.639 4.320 -0.038 0.000 0.298 169 A C 0.001 177.557 177.584 -0.047 0.000 1.075 169 A CA -0.535 51.495 52.037 -0.011 0.000 0.714 169 A CB 1.625 20.635 19.000 0.016 0.000 1.299 169 A HN -0.016 nan 8.150 nan 0.000 0.407 170 E N 0.703 120.847 120.200 -0.093 0.000 2.028 170 E HA -0.062 4.265 4.350 -0.038 0.000 0.191 170 E C 0.101 176.515 176.600 -0.310 0.000 0.988 170 E CA 1.768 58.016 56.400 -0.254 0.000 0.799 170 E CB -0.275 29.185 29.700 -0.400 0.000 0.755 170 E HN 0.795 nan 8.360 nan 0.000 0.447 171 H N -0.585 118.491 119.070 0.011 0.000 2.463 171 H HA 0.201 4.738 4.556 -0.031 0.000 0.332 171 H C 0.646 175.984 175.328 0.017 0.000 1.127 171 H CA -0.359 55.697 56.048 0.014 0.000 1.238 171 H CB 1.668 31.439 29.762 0.015 0.000 1.478 171 H HN 0.062 nan 8.280 nan 0.000 0.499 172 L N 3.271 124.574 121.223 0.133 0.000 2.079 172 L HA -0.214 4.103 4.340 -0.038 0.000 0.210 172 L C 2.232 179.154 176.870 0.086 0.000 1.081 172 L CA 1.779 56.670 54.840 0.085 0.000 0.752 172 L CB -0.504 41.596 42.059 0.070 0.000 0.896 172 L HN 0.731 nan 8.230 nan 0.000 0.433 173 K N -2.162 118.298 120.400 0.100 0.000 2.152 173 K HA -0.164 4.133 4.320 -0.038 0.000 0.206 173 K C 1.622 178.267 176.600 0.076 0.000 1.048 173 K CA 1.933 58.265 56.287 0.075 0.000 0.933 173 K CB -0.853 31.680 32.500 0.055 0.000 0.721 173 K HN 0.340 nan 8.250 nan 0.000 0.447 174 T N 1.146 115.753 114.554 0.088 0.000 2.851 174 T HA 0.034 4.361 4.350 -0.038 0.000 0.262 174 T C 2.151 176.884 174.700 0.056 0.000 1.043 174 T CA 1.177 63.318 62.100 0.069 0.000 1.140 174 T CB -0.227 68.687 68.868 0.076 0.000 0.872 174 T HN 0.465 nan 8.240 nan 0.000 0.446 175 A N 1.081 123.935 122.820 0.056 0.000 1.972 175 A HA -0.021 4.276 4.320 -0.038 0.000 0.219 175 A C 2.539 180.156 177.584 0.055 0.000 1.169 175 A CA 1.080 53.145 52.037 0.046 0.000 0.635 175 A CB -0.980 18.044 19.000 0.040 0.000 0.810 175 A HN 0.343 nan 8.150 nan 0.000 0.446 176 V N -0.007 119.943 119.914 0.059 0.000 2.295 176 V HA -0.256 3.841 4.120 -0.038 0.000 0.246 176 V C 2.734 178.876 176.094 0.080 0.000 1.049 176 V CA 2.057 64.394 62.300 0.062 0.000 1.024 176 V CB -0.680 31.177 31.823 0.057 0.000 0.648 176 V HN 0.541 nan 8.190 nan 0.000 0.447 177 Q N -0.845 119.006 119.800 0.084 0.000 2.119 177 Q HA -0.105 4.212 4.340 -0.038 0.000 0.201 177 Q C 2.183 178.257 176.000 0.125 0.000 0.972 177 Q CA 1.595 57.462 55.803 0.106 0.000 0.847 177 Q CB -0.467 28.324 28.738 0.088 0.000 0.903 177 Q HN 0.599 nan 8.270 nan 0.000 0.433 178 M N -0.055 119.593 119.600 0.081 0.000 2.080 178 M HA -0.169 4.288 4.480 -0.038 0.000 0.260 178 M C 2.229 178.622 176.300 0.155 0.000 1.068 178 M CA 1.765 57.111 55.300 0.076 0.000 1.109 178 M CB -0.430 32.188 32.600 0.029 0.000 1.342 178 M HN 0.184 nan 8.290 nan 0.000 0.405 179 A N -0.314 122.579 122.820 0.122 0.000 1.930 179 A HA -0.079 4.218 4.320 -0.038 0.000 0.217 179 A C 2.228 179.905 177.584 0.156 0.000 1.175 179 A CA 1.414 53.525 52.037 0.124 0.000 0.627 179 A CB -0.908 18.139 19.000 0.078 0.000 0.815 179 A HN 0.301 nan 8.150 nan 0.000 0.443 180 V N -1.184 118.818 119.914 0.146 0.000 2.343 180 V HA -0.245 3.852 4.120 -0.038 0.000 0.247 180 V C 2.244 178.452 176.094 0.191 0.000 1.051 180 V CA 2.121 64.504 62.300 0.139 0.000 1.036 180 V CB -0.954 30.935 31.823 0.109 0.000 0.654 180 V HN 0.635 nan 8.190 nan 0.000 0.451 181 F N 0.580 120.573 119.950 0.072 0.000 2.069 181 F HA -0.235 4.268 4.527 -0.039 0.000 0.298 181 F C 2.135 177.975 175.800 0.066 0.000 1.113 181 F CA 2.003 60.046 58.000 0.072 0.000 1.214 181 F CB -0.247 38.791 39.000 0.062 0.000 0.978 181 F HN 0.045 nan 8.300 nan 0.000 0.474 182 I N -0.394 120.384 120.570 0.347 0.000 2.163 182 I HA -0.372 3.775 4.170 -0.038 0.000 0.243 182 I C 2.686 178.845 176.117 0.070 0.000 1.085 182 I CA 1.798 63.221 61.300 0.205 0.000 1.347 182 I CB -0.856 37.266 38.000 0.203 0.000 1.044 182 I HN 0.321 nan 8.210 nan 0.000 0.408 183 H N 1.436 120.521 119.070 0.025 0.000 2.290 183 H HA -0.178 4.355 4.556 -0.038 0.000 0.298 183 H C 1.778 177.077 175.328 -0.049 0.000 1.087 183 H CA 1.994 58.034 56.048 -0.013 0.000 1.291 183 H CB 0.034 29.782 29.762 -0.022 0.000 1.369 183 H HN 0.298 nan 8.280 nan 0.000 0.492 184 N N 0.558 119.190 118.700 -0.113 0.000 2.396 184 N HA -0.079 4.638 4.740 -0.038 0.000 0.180 184 N C 1.569 176.966 175.510 -0.189 0.000 1.028 184 N CA 0.654 53.614 53.050 -0.150 0.000 0.893 184 N CB 0.017 38.489 38.487 -0.024 0.000 0.967 184 N HN 0.349 nan 8.380 nan 0.000 0.440 185 K N 0.770 121.016 120.400 -0.257 0.000 2.379 185 K HA 0.063 4.360 4.320 -0.038 0.000 0.194 185 K C 0.568 177.073 176.600 -0.159 0.000 1.031 185 K CA -0.004 56.129 56.287 -0.258 0.000 1.037 185 K CB 0.374 32.601 32.500 -0.455 0.000 0.824 185 K HN 0.145 nan 8.250 nan 0.000 0.516 186 K N 2.452 122.760 120.400 -0.154 0.000 2.383 186 K HA 0.021 4.318 4.320 -0.038 0.000 0.286 186 K C 0.158 176.698 176.600 -0.100 0.000 1.051 186 K CA -0.097 56.127 56.287 -0.105 0.000 0.974 186 K CB 0.580 33.020 32.500 -0.099 0.000 0.968 186 K HN -0.109 nan 8.250 nan 0.000 0.475 196 A N 2.225 124.989 122.820 -0.094 0.000 1.940 196 A HA 0.202 4.499 4.320 -0.038 0.000 0.219 196 A C 2.137 179.757 177.584 0.060 0.000 1.176 196 A CA 2.293 54.314 52.037 -0.028 0.000 0.631 196 A CB -1.677 17.289 19.000 -0.057 0.000 0.814 196 A HN 1.762 nan 8.150 nan 0.000 0.446 197 G N -0.414 108.436 108.800 0.085 0.000 2.442 197 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.219 197 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.219 197 G C 1.415 176.329 174.900 0.023 0.000 1.141 197 G CA 1.049 46.228 45.100 0.131 0.000 0.763 197 G HN 0.685 nan 8.290 nan 0.000 0.554 198 E N -0.014 120.183 120.200 -0.004 0.000 2.107 198 E HA -0.019 4.308 4.350 -0.038 0.000 0.191 198 E C 2.733 179.314 176.600 -0.031 0.000 0.982 198 E CA 0.299 56.690 56.400 -0.015 0.000 0.809 198 E CB -0.086 29.603 29.700 -0.019 0.000 0.756 198 E HN 0.308 nan 8.360 nan 0.000 0.459 199 R N 0.595 121.073 120.500 -0.038 0.000 2.081 199 R HA -0.073 4.244 4.340 -0.038 0.000 0.235 199 R C 2.496 178.750 176.300 -0.077 0.000 1.131 199 R CA 0.902 56.976 56.100 -0.044 0.000 0.960 199 R CB -0.315 29.965 30.300 -0.033 0.000 0.856 199 R HN 0.240 nan 8.270 nan 0.000 0.436 200 I N 1.064 121.540 120.570 -0.157 0.000 2.202 200 I HA -0.240 3.907 4.170 -0.038 0.000 0.242 200 I C 2.231 178.204 176.117 -0.239 0.000 1.091 200 I CA 1.350 62.435 61.300 -0.359 0.000 1.368 200 I CB 0.011 37.484 38.000 -0.879 0.000 1.058 200 I HN 0.034 nan 8.210 nan 0.000 0.410 201 V N -1.853 117.999 119.914 -0.103 0.000 2.515 201 V HA -0.253 3.844 4.120 -0.038 0.000 0.250 201 V C 2.039 178.131 176.094 -0.003 0.000 1.058 201 V CA 2.250 64.560 62.300 0.017 0.000 1.064 201 V CB -1.017 30.843 31.823 0.060 0.000 0.675 201 V HN 0.469 nan 8.190 nan 0.000 0.461 202 D N 0.346 120.733 120.400 -0.021 0.000 2.144 202 D HA -0.092 4.525 4.640 -0.038 0.000 0.200 202 D C 1.909 178.201 176.300 -0.013 0.000 0.978 202 D CA 1.677 55.668 54.000 -0.014 0.000 0.833 202 D CB -0.223 40.567 40.800 -0.017 0.000 0.961 202 D HN 0.543 nan 8.370 nan 0.000 0.470 203 I N 0.373 120.930 120.570 -0.023 0.000 2.202 203 I HA -0.204 3.943 4.170 -0.038 0.000 0.242 203 I C 1.861 177.982 176.117 0.006 0.000 1.091 203 I CA 0.446 61.743 61.300 -0.004 0.000 1.368 203 I CB -0.117 37.897 38.000 0.022 0.000 1.058 203 I HN 0.156 nan 8.210 nan 0.000 0.410 204 I N 1.002 121.569 120.570 -0.005 0.000 2.252 204 I HA -0.204 3.943 4.170 -0.038 0.000 0.245 204 I C 2.855 178.991 176.117 0.032 0.000 1.102 204 I CA 1.525 62.843 61.300 0.029 0.000 1.385 204 I CB -1.752 36.289 38.000 0.067 0.000 1.064 204 I HN 0.154 nan 8.210 nan 0.000 0.414 205 A N 0.612 123.446 122.820 0.023 0.000 1.877 205 A HA -0.258 4.039 4.320 -0.038 0.000 0.216 205 A C 2.533 180.123 177.584 0.010 0.000 1.186 205 A CA 2.715 54.761 52.037 0.016 0.000 0.620 205 A CB -1.148 17.859 19.000 0.011 0.000 0.822 205 A HN 0.473 nan 8.150 nan 0.000 0.443 206 T N -1.600 112.959 114.554 0.007 0.000 2.904 206 T HA -0.143 4.183 4.350 -0.038 0.000 0.267 206 T C 1.607 176.311 174.700 0.007 0.000 1.059 206 T CA 1.868 63.970 62.100 0.004 0.000 1.137 206 T CB -0.430 68.437 68.868 -0.000 0.000 0.879 206 T HN 0.405 nan 8.240 nan 0.000 0.467 207 D N 0.532 120.939 120.400 0.013 0.000 2.117 207 D HA 0.030 4.647 4.640 -0.038 0.000 0.197 207 D C 1.047 177.357 176.300 0.016 0.000 0.987 207 D CA 0.569 54.579 54.000 0.016 0.000 0.829 207 D CB -0.457 40.359 40.800 0.027 0.000 0.961 207 D HN 0.542 nan 8.370 nan 0.000 0.460 208 I N 0.000 120.581 120.570 0.018 0.000 2.984 208 I HA 0.000 4.147 4.170 -0.038 0.000 0.288 208 I CA 0.000 61.308 61.300 0.014 0.000 1.566 208 I CB 0.000 38.008 38.000 0.013 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494