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 3b93_1_A DATA FIRST_RESID 55 DATA SEQUENCE KEPcMAKFGP LPSKWQMASS EPPcVNKVSD WKLEILQNGL YLIYGQVAPN DATA SEQUENCE ANYNDVAPFE VRLYKNKDMI QTLTNKSKIQ NVGGTYELHV GDTIDLIFNS DATA SEQUENCE EHQVLKNNTY WGIILLANPQ FIS 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 55 K HA 0.000 nan 4.320 nan 0.000 0.191 55 K C 0.000 176.601 176.600 0.001 0.000 0.988 55 K CA 0.000 56.287 56.287 0.000 0.000 0.838 55 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 56 E N 1.191 121.394 120.200 0.005 0.000 6.621 56 E HA -0.243 4.076 4.350 -0.051 0.000 0.170 56 E C -2.394 174.210 176.600 0.008 0.000 1.500 56 E CA 0.720 57.124 56.400 0.007 0.000 2.608 56 E CB -0.515 29.184 29.700 -0.001 0.000 1.864 56 E HN 0.515 nan 8.360 nan 0.000 0.419 57 P HA -0.075 nan 4.420 nan 0.000 0.267 57 P C -0.379 176.939 177.300 0.030 0.000 1.201 57 P CA -0.076 63.030 63.100 0.011 0.000 0.775 57 P CB 0.356 32.064 31.700 0.013 0.000 0.854 58 c N 5.105 123.724 118.600 0.031 0.000 2.648 58 c HA 0.485 5.025 4.570 -0.051 0.000 0.415 58 c C 0.263 174.419 174.090 0.110 0.000 1.366 58 c CA 0.110 56.475 56.329 0.060 0.000 1.756 58 c CB -2.472 40.074 42.510 0.059 0.000 2.549 58 c HN 0.584 nan 8.230 nan 0.000 0.597 59 M N 5.727 125.396 119.600 0.116 0.000 2.721 59 M HA 0.814 5.263 4.480 -0.051 0.000 0.271 59 M C -1.356 175.025 176.300 0.135 0.000 1.259 59 M CA -0.585 54.813 55.300 0.162 0.000 0.835 59 M CB 1.877 34.592 32.600 0.191 0.000 1.689 59 M HN 0.665 nan 8.290 nan 0.000 0.470 60 A N 1.455 124.374 122.820 0.165 0.000 2.572 60 A HA 0.849 5.138 4.320 -0.051 0.000 0.295 60 A C -1.799 175.898 177.584 0.188 0.000 1.072 60 A CA -0.737 51.397 52.037 0.161 0.000 0.691 60 A CB 2.241 21.280 19.000 0.064 0.000 1.291 60 A HN 0.877 nan 8.150 nan 0.000 0.404 61 K N 1.147 121.654 120.400 0.179 0.000 2.482 61 K HA 0.567 4.857 4.320 -0.051 0.000 0.251 61 K C -2.107 174.262 176.600 -0.384 0.000 0.936 61 K CA -0.443 55.800 56.287 -0.073 0.000 0.791 61 K CB 1.523 33.995 32.500 -0.047 0.000 1.213 61 K HN 0.601 nan 8.250 nan 0.000 0.428 62 F N 3.464 122.749 119.950 -1.109 0.000 2.415 62 F HA 0.507 5.002 4.527 -0.053 0.000 0.348 62 F C 0.603 175.981 175.800 -0.704 0.000 1.119 62 F CA 1.267 58.435 58.000 -1.387 0.000 1.069 62 F CB 1.248 38.850 39.000 -2.330 0.000 1.124 62 F HN 0.875 nan 8.300 nan 0.000 0.472 63 G N 5.614 113.670 108.800 -1.240 0.000 2.693 63 G HA2 -0.182 3.747 3.960 -0.051 0.000 0.226 63 G HA3 -0.182 3.747 3.960 -0.051 0.000 0.226 63 G C -3.010 171.695 174.900 -0.324 0.000 1.354 63 G CA -0.832 43.862 45.100 -0.676 0.000 0.873 63 G HN 0.585 nan 8.290 nan 0.000 0.562 64 P HA 0.377 nan 4.420 nan 0.000 0.272 64 P C 0.701 177.939 177.300 -0.105 0.000 1.230 64 P CA -0.339 62.789 63.100 0.047 0.000 0.788 64 P CB 0.353 32.133 31.700 0.133 0.000 0.949 65 L N 3.110 124.320 121.223 -0.021 0.000 2.514 65 L HA -0.002 4.308 4.340 -0.051 0.000 0.280 65 L C -0.638 176.197 176.870 -0.057 0.000 1.223 65 L CA -0.931 53.868 54.840 -0.068 0.000 0.864 65 L CB -0.201 41.883 42.059 0.040 0.000 1.118 65 L HN 0.362 nan 8.230 nan 0.000 0.494 66 P HA -0.002 nan 4.420 nan 0.000 0.245 66 P C 0.300 177.471 177.300 -0.215 0.000 1.212 66 P CA 0.113 63.142 63.100 -0.119 0.000 0.774 66 P CB 0.357 32.010 31.700 -0.079 0.000 0.999 67 S N 0.702 116.234 115.700 -0.281 0.000 2.562 67 S HA 0.140 4.579 4.470 -0.051 0.000 0.281 67 S C 0.936 175.106 174.600 -0.717 0.000 1.333 67 S CA -0.126 57.839 58.200 -0.392 0.000 1.052 67 S CB 0.818 63.796 63.200 -0.370 0.000 0.884 67 S HN 0.031 nan 8.310 nan 0.000 0.506 68 K N 1.098 121.062 120.400 -0.728 0.000 3.169 68 K HA 0.280 4.570 4.320 -0.051 0.000 0.251 68 K C -0.245 175.646 176.600 -1.181 0.000 0.992 68 K CA -0.472 55.115 56.287 -1.166 0.000 1.643 68 K CB -0.189 32.080 32.500 -0.385 0.000 2.979 68 K HN 0.602 nan 8.250 nan 0.000 0.905 69 W N 2.520 123.592 121.300 -0.381 0.000 2.345 69 W HA 0.167 4.798 4.660 -0.048 0.000 0.308 69 W C -0.065 176.348 176.519 -0.178 0.000 1.273 69 W CA -0.079 57.174 57.345 -0.153 0.000 1.243 69 W CB 0.645 30.111 29.460 0.011 0.000 1.260 69 W HN 0.204 nan 8.180 nan 0.000 0.509 70 Q N 2.984 122.850 119.800 0.110 0.000 2.342 70 Q HA 0.678 4.987 4.340 -0.051 0.000 0.267 70 Q C -0.773 175.294 176.000 0.112 0.000 1.038 70 Q CA -1.004 54.829 55.803 0.050 0.000 0.832 70 Q CB 2.442 31.151 28.738 -0.049 0.000 1.323 70 Q HN 0.351 nan 8.270 nan 0.000 0.448 71 M N 1.426 121.066 119.600 0.066 0.000 2.393 71 M HA 0.756 5.205 4.480 -0.051 0.000 0.316 71 M C -1.454 174.868 176.300 0.038 0.000 1.087 71 M CA -0.183 55.150 55.300 0.054 0.000 0.937 71 M CB 2.414 35.030 32.600 0.027 0.000 1.668 71 M HN 0.773 nan 8.290 nan 0.000 0.438 72 A N 1.362 124.210 122.820 0.046 0.000 2.413 72 A HA 0.793 5.083 4.320 -0.051 0.000 0.307 72 A C 0.187 177.792 177.584 0.035 0.000 1.087 72 A CA -0.568 51.490 52.037 0.035 0.000 0.750 72 A CB 1.131 20.154 19.000 0.037 0.000 1.296 72 A HN 0.854 nan 8.150 nan 0.000 0.423 73 S N 0.187 115.901 115.700 0.023 0.000 3.641 73 S HA -0.148 4.291 4.470 -0.051 0.000 0.346 73 S C 1.073 175.684 174.600 0.018 0.000 1.074 73 S CA 0.977 59.188 58.200 0.019 0.000 1.026 73 S CB -1.474 61.737 63.200 0.020 0.000 0.908 73 S HN 1.078 nan 8.310 nan 0.000 0.479 74 S N 0.136 115.845 115.700 0.015 0.000 2.660 74 S HA 0.034 4.473 4.470 -0.051 0.000 0.228 74 S C 0.448 175.051 174.600 0.006 0.000 0.966 74 S CA 0.330 58.536 58.200 0.010 0.000 0.940 74 S CB 0.036 63.237 63.200 0.003 0.000 0.773 74 S HN 0.629 nan 8.310 nan 0.000 0.535 75 E N 2.973 123.177 120.200 0.006 0.000 2.186 75 E HA 0.338 4.657 4.350 -0.051 0.000 0.255 75 E C -2.526 174.076 176.600 0.003 0.000 0.881 75 E CA -2.359 54.043 56.400 0.003 0.000 0.752 75 E CB 0.704 30.405 29.700 0.001 0.000 1.176 75 E HN 0.051 nan 8.360 nan 0.000 0.421 76 P HA 0.405 nan 4.420 nan 0.000 0.284 76 P C -2.565 174.741 177.300 0.011 0.000 1.253 76 P CA -1.566 61.537 63.100 0.005 0.000 0.800 76 P CB 0.631 32.335 31.700 0.006 0.000 0.961 77 P HA -0.030 nan 4.420 nan 0.000 0.265 77 P C 0.827 178.144 177.300 0.029 0.000 1.193 77 P CA -0.171 62.934 63.100 0.009 0.000 0.765 77 P CB 0.445 32.140 31.700 -0.008 0.000 0.823 78 c N 1.763 120.395 118.600 0.052 0.000 3.065 78 c HA 0.433 4.973 4.570 -0.051 0.000 0.285 78 c C 0.807 174.944 174.090 0.078 0.000 1.257 78 c CA -0.214 56.182 56.329 0.113 0.000 1.691 78 c CB -0.844 41.785 42.510 0.199 0.000 2.089 78 c HN 0.499 nan 8.230 nan 0.000 0.630 79 V N -0.632 119.279 119.914 -0.005 0.000 3.114 79 V HA 0.752 4.842 4.120 -0.051 0.000 0.308 79 V C -1.678 174.325 176.094 -0.151 0.000 1.168 79 V CA -0.585 61.653 62.300 -0.103 0.000 1.015 79 V CB 1.853 33.584 31.823 -0.154 0.000 1.050 79 V HN 0.297 nan 8.190 nan 0.000 0.433 80 N N 1.420 119.992 118.700 -0.213 0.000 2.260 80 N HA 0.440 5.149 4.740 -0.051 0.000 0.293 80 N C -0.881 174.417 175.510 -0.355 0.000 1.058 80 N CA -0.678 52.240 53.050 -0.219 0.000 0.824 80 N CB 2.405 40.810 38.487 -0.135 0.000 1.551 80 N HN 1.064 nan 8.380 nan 0.000 0.475 81 K N 1.626 121.782 120.400 -0.406 0.000 2.298 81 K HA 0.317 4.606 4.320 -0.051 0.000 0.280 81 K C 0.210 176.649 176.600 -0.268 0.000 1.032 81 K CA -0.618 55.313 56.287 -0.593 0.000 0.958 81 K CB 1.571 33.734 32.500 -0.562 0.000 0.978 81 K HN 0.324 nan 8.250 nan 0.000 0.472 82 V N 1.183 120.988 119.914 -0.181 0.000 2.806 82 V HA 0.094 4.184 4.120 -0.051 0.000 0.239 82 V C 0.228 176.346 176.094 0.041 0.000 1.113 82 V CA 1.639 63.912 62.300 -0.045 0.000 1.137 82 V CB 0.220 32.022 31.823 -0.035 0.000 0.865 82 V HN 1.070 nan 8.190 nan 0.000 0.482 83 S N -0.875 114.902 115.700 0.128 0.000 2.724 83 S HA 0.436 4.875 4.470 -0.051 0.000 0.278 83 S C -1.630 173.073 174.600 0.171 0.000 1.190 83 S CA -0.618 57.665 58.200 0.137 0.000 0.860 83 S CB 0.949 64.194 63.200 0.074 0.000 1.206 83 S HN 0.241 nan 8.310 nan 0.000 0.507 84 D N 0.493 120.884 120.400 -0.016 0.000 2.458 84 D HA 0.276 4.885 4.640 -0.051 0.000 0.243 84 D C -0.174 175.788 176.300 -0.564 0.000 1.146 84 D CA 1.095 54.769 54.000 -0.544 0.000 0.877 84 D CB -0.357 40.237 40.800 -0.342 0.000 1.176 84 D HN 0.719 nan 8.370 nan 0.000 0.461 85 W N -0.216 120.310 121.300 -1.291 0.000 2.303 85 W HA -0.269 4.364 4.660 -0.045 0.000 0.267 85 W C 0.577 177.275 176.519 0.298 0.000 1.054 85 W CA 0.286 57.343 57.345 -0.481 0.000 0.501 85 W CB -1.738 27.587 29.460 -0.226 0.000 2.076 85 W HN 0.324 nan 8.180 nan 0.000 1.317 86 K N 0.688 121.442 120.400 0.590 0.000 2.482 86 K HA 0.693 4.983 4.320 -0.051 0.000 0.251 86 K C -1.415 175.426 176.600 0.403 0.000 0.936 86 K CA -0.930 55.661 56.287 0.506 0.000 0.791 86 K CB 1.577 34.207 32.500 0.216 0.000 1.213 86 K HN -0.026 nan 8.250 nan 0.000 0.428 87 L N 1.866 123.261 121.223 0.286 0.000 2.350 87 L HA 0.539 4.848 4.340 -0.051 0.000 0.260 87 L C -1.285 175.546 176.870 -0.064 0.000 1.015 87 L CA -0.315 54.464 54.840 -0.102 0.000 0.821 87 L CB 2.161 44.030 42.059 -0.318 0.000 1.370 87 L HN 0.790 nan 8.230 nan 0.000 0.416 88 E N 1.840 121.950 120.200 -0.150 0.000 2.195 88 E HA 0.452 4.771 4.350 -0.051 0.000 0.271 88 E C -1.245 175.272 176.600 -0.139 0.000 0.923 88 E CA -0.881 55.451 56.400 -0.114 0.000 0.790 88 E CB 1.515 31.156 29.700 -0.097 0.000 1.155 88 E HN 0.501 nan 8.360 nan 0.000 0.402 89 I N 4.900 125.393 120.570 -0.127 0.000 2.416 89 I HA 0.015 4.154 4.170 -0.051 0.000 0.288 89 I C 0.852 176.937 176.117 -0.053 0.000 1.051 89 I CA 0.422 61.634 61.300 -0.147 0.000 1.375 89 I CB 0.978 38.855 38.000 -0.206 0.000 1.407 89 I HN 0.689 nan 8.210 nan 0.000 0.516 90 L N 4.467 125.679 121.223 -0.017 0.000 2.463 90 L HA 0.216 4.526 4.340 -0.051 0.000 0.219 90 L C 0.517 177.421 176.870 0.057 0.000 1.088 90 L CA 0.397 55.245 54.840 0.013 0.000 0.849 90 L CB -0.023 42.037 42.059 0.002 0.000 1.012 90 L HN 0.545 nan 8.230 nan 0.000 0.468 91 Q N 0.611 120.478 119.800 0.112 0.000 2.304 91 Q HA 0.283 4.592 4.340 -0.051 0.000 0.270 91 Q C -1.005 175.120 176.000 0.208 0.000 1.035 91 Q CA -0.311 55.579 55.803 0.146 0.000 0.781 91 Q CB 2.243 31.072 28.738 0.151 0.000 1.261 91 Q HN 0.251 nan 8.270 nan 0.000 0.444 92 N N 0.456 119.243 118.700 0.145 0.000 2.353 92 N HA 0.280 4.990 4.740 -0.051 0.000 0.248 92 N C 0.096 175.652 175.510 0.078 0.000 1.240 92 N CA 0.772 53.896 53.050 0.122 0.000 0.862 92 N CB 0.486 39.058 38.487 0.141 0.000 1.086 92 N HN 0.706 nan 8.380 nan 0.000 0.453 93 G N 0.550 109.379 108.800 0.048 0.000 2.338 93 G HA2 0.212 4.141 3.960 -0.051 0.000 0.295 93 G HA3 0.212 4.141 3.960 -0.051 0.000 0.295 93 G C -1.878 172.965 174.900 -0.095 0.000 1.461 93 G CA -0.853 44.174 45.100 -0.122 0.000 0.817 93 G HN 0.405 nan 8.290 nan 0.000 0.556 94 L N 1.258 122.341 121.223 -0.235 0.000 2.255 94 L HA 0.632 4.942 4.340 -0.051 0.000 0.289 94 L C -1.136 175.624 176.870 -0.184 0.000 1.046 94 L CA -0.536 54.237 54.840 -0.112 0.000 0.816 94 L CB 0.251 42.240 42.059 -0.117 0.000 1.197 94 L HN 0.579 nan 8.230 nan 0.000 0.427 95 Y N 4.355 124.692 120.300 0.061 0.000 2.524 95 Y HA 0.442 4.962 4.550 -0.051 0.000 0.344 95 Y C -0.149 175.848 175.900 0.161 0.000 1.012 95 Y CA -0.980 57.188 58.100 0.113 0.000 1.068 95 Y CB 1.997 40.540 38.460 0.139 0.000 1.249 95 Y HN 0.396 nan 8.280 nan 0.000 0.468 96 L N 4.466 125.897 121.223 0.346 0.000 2.313 96 L HA 0.613 4.922 4.340 -0.051 0.000 0.283 96 L C -1.171 175.957 176.870 0.429 0.000 1.013 96 L CA -1.111 53.918 54.840 0.315 0.000 0.816 96 L CB 0.390 42.578 42.059 0.214 0.000 1.236 96 L HN 0.544 nan 8.230 nan 0.000 0.419 97 I N 6.484 127.314 120.570 0.434 0.000 2.392 97 I HA 0.441 4.581 4.170 -0.051 0.000 0.295 97 I C -0.696 175.689 176.117 0.445 0.000 0.985 97 I CA -0.697 60.867 61.300 0.439 0.000 1.221 97 I CB 1.401 39.585 38.000 0.306 0.000 1.366 97 I HN 0.755 nan 8.210 nan 0.000 0.467 98 Y N 3.537 124.049 120.300 0.354 0.000 2.677 98 Y HA 0.973 5.492 4.550 -0.052 0.000 0.334 98 Y C -0.254 175.839 175.900 0.321 0.000 1.154 98 Y CA -0.879 57.387 58.100 0.277 0.000 1.070 98 Y CB 1.783 40.391 38.460 0.247 0.000 1.294 98 Y HN 0.715 nan 8.280 nan 0.000 0.475 99 G N 0.431 109.396 108.800 0.275 0.000 2.320 99 G HA2 0.386 4.315 3.960 -0.051 0.000 0.297 99 G HA3 0.386 4.315 3.960 -0.051 0.000 0.297 99 G C -2.514 172.291 174.900 -0.159 0.000 1.344 99 G CA -1.003 44.109 45.100 0.020 0.000 0.851 99 G HN 0.885 nan 8.290 nan 0.000 0.567 100 Q N -0.255 119.234 119.800 -0.517 0.000 2.263 100 Q HA 0.594 4.904 4.340 -0.051 0.000 0.266 100 Q C -1.575 174.284 176.000 -0.235 0.000 1.002 100 Q CA -0.673 54.880 55.803 -0.415 0.000 0.790 100 Q CB 2.495 30.836 28.738 -0.662 0.000 1.272 100 Q HN 0.536 nan 8.270 nan 0.000 0.435 101 V N 2.699 122.561 119.914 -0.087 0.000 2.370 101 V HA 0.625 4.714 4.120 -0.051 0.000 0.279 101 V C -0.233 175.855 176.094 -0.010 0.000 1.029 101 V CA -0.410 61.872 62.300 -0.030 0.000 0.870 101 V CB 1.278 33.108 31.823 0.010 0.000 0.984 101 V HN 0.813 nan 8.190 nan 0.000 0.451 102 A N 8.153 130.969 122.820 -0.006 0.000 2.444 102 A HA 0.731 5.021 4.320 -0.051 0.000 0.332 102 A C -2.609 174.983 177.584 0.013 0.000 1.430 102 A CA -1.609 50.436 52.037 0.014 0.000 0.975 102 A CB 0.220 19.240 19.000 0.033 0.000 1.147 102 A HN 0.617 nan 8.150 nan 0.000 0.524 103 P HA 0.026 nan 4.420 nan 0.000 0.271 103 P C -0.172 177.140 177.300 0.020 0.000 1.218 103 P CA -0.275 62.869 63.100 0.074 0.000 0.780 103 P CB 0.451 32.169 31.700 0.029 0.000 0.901 104 N N 1.856 120.586 118.700 0.050 0.000 2.402 104 N HA 0.120 4.830 4.740 -0.051 0.000 0.259 104 N C 0.859 176.382 175.510 0.022 0.000 1.167 104 N CA -0.240 52.844 53.050 0.057 0.000 0.949 104 N CB 0.175 38.737 38.487 0.125 0.000 1.212 104 N HN 0.326 nan 8.380 nan 0.000 0.493 105 A N 3.584 126.392 122.820 -0.021 0.000 2.168 105 A HA -0.100 4.189 4.320 -0.051 0.000 0.215 105 A C 1.640 179.208 177.584 -0.027 0.000 1.152 105 A CA 0.735 52.734 52.037 -0.063 0.000 0.716 105 A CB -0.177 18.790 19.000 -0.056 0.000 0.794 105 A HN 0.740 nan 8.150 nan 0.000 0.465 106 N N -1.403 117.306 118.700 0.015 0.000 2.270 106 N HA 0.052 4.761 4.740 -0.051 0.000 0.198 106 N C -0.149 175.386 175.510 0.042 0.000 1.117 106 N CA -0.462 52.596 53.050 0.014 0.000 0.845 106 N CB -0.379 38.113 38.487 0.008 0.000 0.980 106 N HN 0.511 nan 8.380 nan 0.000 0.486 107 Y N 1.543 121.831 120.300 -0.020 0.000 2.544 107 Y HA 0.050 4.557 4.550 -0.072 0.000 0.330 107 Y C 0.568 176.482 175.900 0.023 0.000 1.136 107 Y CA 0.606 58.724 58.100 0.031 0.000 1.417 107 Y CB 0.150 38.661 38.460 0.086 0.000 1.229 107 Y HN 0.322 nan 8.280 nan 0.000 0.532 108 N N 2.008 120.269 118.700 -0.730 0.000 2.361 108 N HA 0.092 4.802 4.740 -0.051 0.000 0.253 108 N C -1.373 173.783 175.510 -0.589 0.000 1.413 108 N CA -0.600 52.063 53.050 -0.645 0.000 0.821 108 N CB 0.172 38.508 38.487 -0.252 0.000 1.380 108 N HN 0.421 nan 8.380 nan 0.000 0.493 109 D N 0.317 120.212 120.400 -0.841 0.000 2.278 109 D HA -0.045 4.565 4.640 -0.051 0.000 0.240 109 D C 1.756 177.961 176.300 -0.158 0.000 1.347 109 D CA -0.192 53.599 54.000 -0.347 0.000 0.945 109 D CB 0.774 41.517 40.800 -0.094 0.000 1.175 109 D HN -0.086 nan 8.370 nan 0.000 0.519 110 V N 0.280 120.193 119.914 -0.002 0.000 2.220 110 V HA -0.207 3.883 4.120 -0.051 0.000 0.246 110 V C 1.265 177.429 176.094 0.118 0.000 1.049 110 V CA 2.057 64.386 62.300 0.049 0.000 1.003 110 V CB -0.849 31.002 31.823 0.046 0.000 0.634 110 V HN 0.672 nan 8.190 nan 0.000 0.444 111 A N 2.270 125.199 122.820 0.181 0.000 2.540 111 A HA 0.323 4.612 4.320 -0.051 0.000 0.239 111 A C -1.915 175.813 177.584 0.240 0.000 1.061 111 A CA -0.724 51.416 52.037 0.172 0.000 0.758 111 A CB -0.643 18.443 19.000 0.143 0.000 0.991 111 A HN 0.401 nan 8.150 nan 0.000 0.502 112 P HA 0.116 nan 4.420 nan 0.000 0.271 112 P C -0.414 176.986 177.300 0.167 0.000 1.218 112 P CA -0.095 63.112 63.100 0.178 0.000 0.780 112 P CB 0.283 32.044 31.700 0.101 0.000 0.901 113 F N 2.235 122.239 119.950 0.091 0.000 2.506 113 F HA 0.240 4.779 4.527 0.020 0.000 0.371 113 F C 0.536 176.313 175.800 -0.037 0.000 1.078 113 F CA 0.607 58.593 58.000 -0.023 0.000 1.195 113 F CB 0.262 39.272 39.000 0.016 0.000 1.099 113 F HN 0.362 nan 8.300 nan 0.000 0.548 114 E N 4.306 124.011 120.200 -0.825 0.000 2.400 114 E HA 0.512 4.832 4.350 -0.051 0.000 0.285 114 E C -2.109 174.100 176.600 -0.651 0.000 1.005 114 E CA -0.779 55.264 56.400 -0.594 0.000 0.816 114 E CB 1.930 31.489 29.700 -0.234 0.000 1.220 114 E HN 0.424 nan 8.360 nan 0.000 0.426 115 V N 3.314 122.940 119.914 -0.479 0.000 2.638 115 V HA 0.644 4.733 4.120 -0.051 0.000 0.306 115 V C -0.639 175.313 176.094 -0.237 0.000 1.052 115 V CA -0.650 61.466 62.300 -0.306 0.000 0.885 115 V CB 1.903 33.609 31.823 -0.195 0.000 0.999 115 V HN 0.636 nan 8.190 nan 0.000 0.424 116 R N 3.203 123.552 120.500 -0.252 0.000 2.744 116 R HA 0.671 4.980 4.340 -0.051 0.000 0.279 116 R C -1.404 174.696 176.300 -0.333 0.000 0.977 116 R CA -0.532 55.391 56.100 -0.294 0.000 0.906 116 R CB 2.301 32.411 30.300 -0.316 0.000 1.197 116 R HN 0.590 nan 8.270 nan 0.000 0.463 117 L N 2.744 123.716 121.223 -0.418 0.000 2.325 117 L HA 0.554 4.863 4.340 -0.051 0.000 0.278 117 L C -1.256 175.299 176.870 -0.525 0.000 1.023 117 L CA -0.711 53.880 54.840 -0.415 0.000 0.811 117 L CB 1.065 42.886 42.059 -0.397 0.000 1.249 117 L HN 0.636 nan 8.230 nan 0.000 0.431 118 Y N 2.722 122.824 120.300 -0.331 0.000 2.485 118 Y HA 0.360 4.879 4.550 -0.052 0.000 0.345 118 Y C -0.234 175.495 175.900 -0.285 0.000 0.998 118 Y CA -0.709 57.233 58.100 -0.262 0.000 1.059 118 Y CB 1.976 40.310 38.460 -0.210 0.000 1.234 118 Y HN 0.361 nan 8.280 nan 0.000 0.461 119 K N 3.477 123.818 120.400 -0.098 0.000 2.449 119 K HA 0.402 4.692 4.320 -0.051 0.000 0.257 119 K C -0.355 176.231 176.600 -0.023 0.000 0.989 119 K CA -0.023 56.188 56.287 -0.127 0.000 0.916 119 K CB 0.202 32.574 32.500 -0.213 0.000 1.136 119 K HN 1.021 nan 8.250 nan 0.000 0.439 120 N N 2.670 121.359 118.700 -0.018 0.000 1.241 120 N HA -0.323 4.387 4.740 -0.051 0.000 0.135 120 N C -0.184 175.336 175.510 0.017 0.000 0.723 120 N CA 1.909 54.952 53.050 -0.011 0.000 0.950 120 N CB -0.537 37.945 38.487 -0.008 0.000 1.215 120 N HN 0.627 nan 8.380 nan 0.000 0.520 121 K N 0.936 121.354 120.400 0.029 0.000 2.372 121 K HA 0.163 4.452 4.320 -0.051 0.000 0.200 121 K C -1.099 175.598 176.600 0.162 0.000 1.022 121 K CA 0.093 56.404 56.287 0.041 0.000 1.125 121 K CB 0.340 32.834 32.500 -0.011 0.000 0.855 121 K HN 0.300 nan 8.250 nan 0.000 0.524 122 D N 1.754 122.238 120.400 0.139 0.000 2.232 122 D HA 0.045 4.655 4.640 -0.051 0.000 0.242 122 D C -0.080 176.179 176.300 -0.068 0.000 1.093 122 D CA -0.120 53.920 54.000 0.066 0.000 0.845 122 D CB 1.170 41.971 40.800 0.001 0.000 1.124 122 D HN -0.041 nan 8.370 nan 0.000 0.467 123 M N 3.648 123.089 119.600 -0.264 0.000 2.268 123 M HA 0.058 4.507 4.480 -0.051 0.000 0.349 123 M C 0.605 176.693 176.300 -0.353 0.000 1.485 123 M CA 0.244 55.160 55.300 -0.639 0.000 1.094 123 M CB 0.169 32.476 32.600 -0.487 0.000 1.843 123 M HN 0.492 nan 8.290 nan 0.000 0.460 124 I N 1.500 121.849 120.570 -0.369 0.000 4.181 124 I HA 0.334 4.473 4.170 -0.051 0.000 0.331 124 I C 0.152 176.178 176.117 -0.152 0.000 1.312 124 I CA -0.204 60.974 61.300 -0.203 0.000 1.146 124 I CB 0.359 38.222 38.000 -0.228 0.000 1.074 124 I HN 0.701 nan 8.210 nan 0.000 0.402 125 Q N 1.198 120.857 119.800 -0.236 0.000 2.352 125 Q HA 0.381 4.690 4.340 -0.051 0.000 0.270 125 Q C -1.355 174.522 176.000 -0.206 0.000 1.006 125 Q CA -0.422 55.283 55.803 -0.163 0.000 0.880 125 Q CB 2.790 31.462 28.738 -0.110 0.000 1.392 125 Q HN 0.225 nan 8.270 nan 0.000 0.401 126 T N 3.206 117.675 114.554 -0.142 0.000 2.893 126 T HA 0.697 5.017 4.350 -0.051 0.000 0.293 126 T C -1.485 173.168 174.700 -0.078 0.000 1.027 126 T CA -0.452 61.565 62.100 -0.139 0.000 0.988 126 T CB 0.831 69.626 68.868 -0.122 0.000 1.043 126 T HN 0.503 nan 8.240 nan 0.000 0.461 127 L N 4.756 125.935 121.223 -0.072 0.000 2.404 127 L HA 0.467 4.776 4.340 -0.051 0.000 0.272 127 L C 0.869 177.781 176.870 0.069 0.000 0.980 127 L CA -0.774 54.072 54.840 0.010 0.000 0.836 127 L CB 2.287 44.361 42.059 0.025 0.000 1.238 127 L HN 0.974 nan 8.230 nan 0.000 0.408 128 T N -2.097 112.557 114.554 0.166 0.000 3.043 128 T HA 0.077 4.397 4.350 -0.051 0.000 0.272 128 T C 0.379 175.290 174.700 0.351 0.000 0.990 128 T CA -0.308 61.981 62.100 0.316 0.000 0.897 128 T CB -0.137 68.829 68.868 0.163 0.000 1.111 128 T HN 0.482 nan 8.240 nan 0.000 0.529 129 N N 2.095 120.922 118.700 0.212 0.000 2.420 129 N HA 0.217 4.927 4.740 -0.051 0.000 0.249 129 N C 1.097 176.535 175.510 -0.120 0.000 1.033 129 N CA -0.566 52.502 53.050 0.030 0.000 0.944 129 N CB 0.701 39.203 38.487 0.025 0.000 1.113 129 N HN 0.367 nan 8.380 nan 0.000 0.502 130 K N 1.682 121.800 120.400 -0.470 0.000 2.444 130 K HA 0.026 4.315 4.320 -0.051 0.000 0.193 130 K C 0.785 177.201 176.600 -0.307 0.000 1.024 130 K CA 0.412 56.250 56.287 -0.749 0.000 1.077 130 K CB 0.249 31.956 32.500 -1.322 0.000 0.833 130 K HN 0.449 nan 8.250 nan 0.000 0.517 131 S N 0.551 116.147 115.700 -0.174 0.000 2.503 131 S HA 0.026 4.466 4.470 -0.051 0.000 0.215 131 S C 0.288 174.855 174.600 -0.055 0.000 1.003 131 S CA -0.470 57.671 58.200 -0.099 0.000 0.910 131 S CB -0.267 62.888 63.200 -0.075 0.000 0.790 131 S HN 0.473 nan 8.310 nan 0.000 0.514 132 K N 0.319 120.695 120.400 -0.041 0.000 2.443 132 K HA 0.588 4.877 4.320 -0.051 0.000 0.251 132 K C -1.218 175.386 176.600 0.005 0.000 0.972 132 K CA -1.018 55.263 56.287 -0.011 0.000 0.833 132 K CB 1.280 33.779 32.500 -0.003 0.000 1.317 132 K HN 0.092 nan 8.250 nan 0.000 0.441 133 I N 2.427 123.004 120.570 0.012 0.000 2.396 133 I HA 0.059 4.198 4.170 -0.051 0.000 0.289 133 I C -0.370 175.759 176.117 0.019 0.000 1.056 133 I CA -0.140 61.171 61.300 0.018 0.000 1.365 133 I CB 0.945 38.960 38.000 0.025 0.000 1.407 133 I HN 0.495 nan 8.210 nan 0.000 0.509 134 Q N 5.062 124.872 119.800 0.017 0.000 2.337 134 Q HA 0.361 4.671 4.340 -0.051 0.000 0.270 134 Q C -0.877 175.128 176.000 0.008 0.000 1.043 134 Q CA -1.044 54.771 55.803 0.019 0.000 0.794 134 Q CB 1.963 30.717 28.738 0.028 0.000 1.281 134 Q HN 0.475 nan 8.270 nan 0.000 0.446 135 N N 0.855 119.569 118.700 0.023 0.000 2.407 135 N HA 0.170 4.879 4.740 -0.051 0.000 0.250 135 N C -0.619 174.911 175.510 0.034 0.000 1.236 135 N CA 0.037 53.109 53.050 0.037 0.000 0.879 135 N CB 0.706 39.234 38.487 0.069 0.000 1.088 135 N HN 0.412 nan 8.380 nan 0.000 0.450 136 V N -1.639 118.301 119.914 0.044 0.000 3.046 136 V HA 1.043 5.133 4.120 -0.051 0.000 0.316 136 V C 0.751 176.901 176.094 0.092 0.000 1.104 136 V CA -0.095 62.224 62.300 0.033 0.000 1.006 136 V CB 1.209 33.016 31.823 -0.027 0.000 1.058 136 V HN 0.898 nan 8.190 nan 0.000 0.440 137 G N 0.022 108.873 108.800 0.086 0.000 2.384 137 G HA2 0.553 4.483 3.960 -0.051 0.000 0.204 137 G HA3 0.553 4.483 3.960 -0.051 0.000 0.204 137 G C 0.108 175.155 174.900 0.245 0.000 1.237 137 G CA -0.130 45.079 45.100 0.181 0.000 1.060 137 G HN 2.912 nan 8.290 nan 0.000 0.514 138 G N -2.923 106.045 108.800 0.279 0.000 2.359 138 G HA2 0.606 4.536 3.960 -0.051 0.000 0.293 138 G HA3 0.606 4.536 3.960 -0.051 0.000 0.293 138 G C -0.862 174.046 174.900 0.014 0.000 1.300 138 G CA 0.684 45.829 45.100 0.076 0.000 0.888 138 G HN 1.572 nan 8.290 nan 0.000 0.541 139 T N 0.677 115.051 114.554 -0.300 0.000 2.794 139 T HA 0.702 5.021 4.350 -0.051 0.000 0.280 139 T C -1.385 173.034 174.700 -0.467 0.000 0.987 139 T CA 0.085 62.082 62.100 -0.172 0.000 0.993 139 T CB 0.826 69.647 68.868 -0.078 0.000 0.939 139 T HN 0.417 nan 8.240 nan 0.000 0.449 140 Y N 0.708 121.069 120.300 0.101 0.000 2.492 140 Y HA 0.339 4.858 4.550 -0.052 0.000 0.346 140 Y C 0.407 176.367 175.900 0.100 0.000 0.997 140 Y CA -1.198 56.952 58.100 0.083 0.000 1.025 140 Y CB 1.531 40.028 38.460 0.061 0.000 1.263 140 Y HN 0.543 nan 8.280 nan 0.000 0.454 141 E N 3.693 124.012 120.200 0.198 0.000 2.299 141 E HA 0.385 4.704 4.350 -0.051 0.000 0.272 141 E C -1.084 175.517 176.600 0.002 0.000 1.043 141 E CA 0.008 56.462 56.400 0.090 0.000 0.895 141 E CB 0.682 30.427 29.700 0.075 0.000 1.011 141 E HN 0.411 nan 8.360 nan 0.000 0.432 142 L N 2.978 124.148 121.223 -0.089 0.000 2.388 142 L HA 0.508 4.817 4.340 -0.051 0.000 0.264 142 L C -0.621 176.046 176.870 -0.338 0.000 0.998 142 L CA -0.850 53.911 54.840 -0.132 0.000 0.817 142 L CB 1.857 43.887 42.059 -0.048 0.000 1.338 142 L HN 0.611 nan 8.230 nan 0.000 0.414 143 H N -0.714 118.399 119.070 0.070 0.000 2.797 143 H HA 0.434 4.959 4.556 -0.051 0.000 0.372 143 H C -0.706 174.640 175.328 0.030 0.000 1.168 143 H CA -0.779 55.307 56.048 0.064 0.000 1.163 143 H CB 2.180 31.973 29.762 0.052 0.000 1.778 143 H HN 0.193 nan 8.280 nan 0.000 0.551 144 V N 1.626 121.645 119.914 0.175 0.000 2.720 144 V HA 0.088 4.177 4.120 -0.051 0.000 0.307 144 V C 1.502 177.632 176.094 0.060 0.000 1.071 144 V CA 1.699 64.050 62.300 0.085 0.000 1.199 144 V CB 0.231 32.097 31.823 0.071 0.000 0.900 144 V HN 1.194 nan 8.190 nan 0.000 0.494 145 G N 3.081 111.892 108.800 0.019 0.000 2.212 145 G HA2 -0.226 3.704 3.960 -0.051 0.000 0.266 145 G HA3 -0.226 3.704 3.960 -0.051 0.000 0.266 145 G C 0.007 174.905 174.900 -0.003 0.000 0.978 145 G CA 0.208 45.310 45.100 0.003 0.000 0.632 145 G HN 0.729 nan 8.290 nan 0.000 0.537 146 D N 1.670 122.072 120.400 0.004 0.000 2.443 146 D HA 0.465 5.074 4.640 -0.051 0.000 0.239 146 D C 1.133 177.404 176.300 -0.049 0.000 1.136 146 D CA 1.319 55.309 54.000 -0.016 0.000 0.879 146 D CB 1.100 41.888 40.800 -0.021 0.000 1.195 146 D HN 0.554 nan 8.370 nan 0.000 0.443 147 T N -1.171 113.356 114.554 -0.045 0.000 2.940 147 T HA 0.733 5.053 4.350 -0.051 0.000 0.288 147 T C -0.102 174.564 174.700 -0.057 0.000 1.033 147 T CA -0.856 61.219 62.100 -0.042 0.000 1.033 147 T CB 1.137 69.988 68.868 -0.028 0.000 1.079 147 T HN 0.125 nan 8.240 nan 0.000 0.496 148 I N 1.891 122.447 120.570 -0.024 0.000 2.498 148 I HA 0.604 4.744 4.170 -0.051 0.000 0.290 148 I C -0.812 175.298 176.117 -0.011 0.000 1.032 148 I CA -0.231 61.001 61.300 -0.112 0.000 1.073 148 I CB 2.090 39.959 38.000 -0.217 0.000 1.251 148 I HN 0.760 nan 8.210 nan 0.000 0.426 149 D N 4.944 125.272 120.400 -0.120 0.000 2.661 149 D HA 0.554 5.164 4.640 -0.051 0.000 0.228 149 D C -1.848 174.338 176.300 -0.190 0.000 1.183 149 D CA -0.492 53.496 54.000 -0.021 0.000 0.844 149 D CB 2.508 43.292 40.800 -0.027 0.000 1.555 149 D HN 0.332 nan 8.370 nan 0.000 0.453 150 L N 3.501 124.618 121.223 -0.176 0.000 2.343 150 L HA 0.631 4.941 4.340 -0.051 0.000 0.278 150 L C -1.447 174.989 176.870 -0.724 0.000 0.996 150 L CA -0.334 54.267 54.840 -0.398 0.000 0.831 150 L CB 1.013 42.877 42.059 -0.326 0.000 1.232 150 L HN 0.419 nan 8.230 nan 0.000 0.413 151 I N 5.525 125.677 120.570 -0.696 0.000 2.466 151 I HA 0.381 4.521 4.170 -0.051 0.000 0.289 151 I C -1.072 174.575 176.117 -0.783 0.000 1.026 151 I CA -0.442 60.403 61.300 -0.759 0.000 1.078 151 I CB 1.508 39.325 38.000 -0.305 0.000 1.249 151 I HN 0.471 nan 8.210 nan 0.000 0.429 152 F N 4.646 124.429 119.950 -0.278 0.000 2.420 152 F HA 0.360 4.858 4.527 -0.049 0.000 0.342 152 F C 1.378 177.015 175.800 -0.272 0.000 1.113 152 F CA -0.730 57.074 58.000 -0.326 0.000 1.059 152 F CB 0.525 39.316 39.000 -0.349 0.000 1.128 152 F HN 0.399 nan 8.300 nan 0.000 0.475 153 N N 0.716 119.314 118.700 -0.170 0.000 2.205 153 N HA -0.143 4.566 4.740 -0.051 0.000 0.186 153 N C 0.181 175.633 175.510 -0.097 0.000 1.015 153 N CA 1.175 54.137 53.050 -0.147 0.000 0.862 153 N CB 0.040 38.417 38.487 -0.183 0.000 0.986 153 N HN 0.660 nan 8.380 nan 0.000 0.429 154 S N -1.772 113.857 115.700 -0.117 0.000 2.556 154 S HA 0.371 4.810 4.470 -0.051 0.000 0.271 154 S C 0.164 174.694 174.600 -0.116 0.000 1.135 154 S CA -0.812 57.339 58.200 -0.082 0.000 0.858 154 S CB 1.837 65.028 63.200 -0.015 0.000 1.114 154 S HN -0.148 nan 8.310 nan 0.000 0.468 155 E N 0.738 120.843 120.200 -0.158 0.000 2.347 155 E HA -0.031 4.289 4.350 -0.051 0.000 0.196 155 E C 0.500 176.984 176.600 -0.193 0.000 1.008 155 E CA 0.921 57.217 56.400 -0.173 0.000 0.852 155 E CB -0.309 29.311 29.700 -0.134 0.000 0.783 155 E HN 0.697 nan 8.360 nan 0.000 0.505 156 H N -0.049 119.021 119.070 0.001 0.000 2.517 156 H HA 0.217 4.741 4.556 -0.054 0.000 0.282 156 H C 1.340 176.668 175.328 -0.001 0.000 1.023 156 H CA 0.020 56.090 56.048 0.038 0.000 1.169 156 H CB 0.228 30.082 29.762 0.154 0.000 1.454 156 H HN 0.250 nan 8.280 nan 0.000 0.556 157 Q N 0.599 120.309 119.800 -0.151 0.000 2.311 157 Q HA 0.029 4.339 4.340 -0.051 0.000 0.203 157 Q C 0.698 176.696 176.000 -0.003 0.000 0.954 157 Q CA 0.574 56.224 55.803 -0.256 0.000 0.885 157 Q CB 0.657 29.116 28.738 -0.466 0.000 0.963 157 Q HN 0.264 nan 8.270 nan 0.000 0.471 158 V N -2.286 117.520 119.914 -0.181 0.000 2.815 158 V HA 0.446 4.535 4.120 -0.051 0.000 0.314 158 V C -0.453 175.551 176.094 -0.150 0.000 1.064 158 V CA -1.113 61.051 62.300 -0.227 0.000 0.952 158 V CB 1.597 33.060 31.823 -0.600 0.000 1.020 158 V HN 0.006 nan 8.190 nan 0.000 0.439 159 L N 3.274 124.451 121.223 -0.077 0.000 2.295 159 L HA 0.430 4.739 4.340 -0.051 0.000 0.288 159 L C 1.162 178.026 176.870 -0.010 0.000 1.079 159 L CA -0.243 54.584 54.840 -0.022 0.000 0.830 159 L CB 0.820 42.887 42.059 0.013 0.000 1.200 159 L HN 0.811 nan 8.230 nan 0.000 0.438 160 K N 1.219 121.634 120.400 0.025 0.000 2.432 160 K HA -0.011 4.278 4.320 -0.051 0.000 0.196 160 K C 1.097 177.816 176.600 0.198 0.000 1.038 160 K CA 0.400 56.783 56.287 0.160 0.000 0.986 160 K CB 0.161 32.820 32.500 0.266 0.000 0.782 160 K HN 0.492 nan 8.250 nan 0.000 0.485 161 N N 0.637 119.408 118.700 0.118 0.000 2.515 161 N HA -0.081 4.628 4.740 -0.051 0.000 0.185 161 N C 0.384 175.965 175.510 0.118 0.000 1.109 161 N CA 0.756 53.864 53.050 0.096 0.000 0.903 161 N CB 0.175 38.696 38.487 0.058 0.000 0.969 161 N HN 0.266 nan 8.380 nan 0.000 0.450 162 N N -0.529 118.259 118.700 0.146 0.000 2.240 162 N HA 0.085 4.794 4.740 -0.051 0.000 0.240 162 N C -0.974 174.683 175.510 0.245 0.000 1.277 162 N CA 0.070 53.232 53.050 0.187 0.000 0.873 162 N CB 0.685 39.245 38.487 0.121 0.000 1.222 162 N HN -0.134 nan 8.380 nan 0.000 0.507 163 T N 0.784 115.511 114.554 0.288 0.000 2.807 163 T HA 0.480 4.800 4.350 -0.051 0.000 0.279 163 T C -1.235 173.803 174.700 0.562 0.000 0.993 163 T CA -0.225 62.029 62.100 0.256 0.000 0.970 163 T CB 1.042 69.959 68.868 0.081 0.000 0.950 163 T HN 0.243 nan 8.240 nan 0.000 0.441 164 Y N -0.161 120.368 120.300 0.382 0.000 2.713 164 Y HA 0.796 5.317 4.550 -0.049 0.000 0.335 164 Y C -2.094 174.045 175.900 0.399 0.000 1.222 164 Y CA -1.897 56.447 58.100 0.407 0.000 1.061 164 Y CB 1.052 39.598 38.460 0.144 0.000 1.314 164 Y HN 0.815 nan 8.280 nan 0.000 0.453 165 W N 1.055 122.530 121.300 0.292 0.000 3.213 165 W HA 0.851 5.479 4.660 -0.053 0.000 0.318 165 W C -1.296 175.165 176.519 -0.097 0.000 1.248 165 W CA -1.178 56.175 57.345 0.012 0.000 1.187 165 W CB 1.477 30.967 29.460 0.050 0.000 1.403 165 W HN 1.144 nan 8.180 nan 0.000 0.556 166 G N 1.177 109.751 108.800 -0.377 0.000 2.827 166 G HA2 0.776 4.705 3.960 -0.051 0.000 0.296 166 G HA3 0.776 4.705 3.960 -0.051 0.000 0.296 166 G C -2.240 172.697 174.900 0.061 0.000 1.362 166 G CA -1.005 43.873 45.100 -0.369 0.000 0.809 166 G HN 0.855 nan 8.290 nan 0.000 0.522 167 I N -0.445 120.326 120.570 0.335 0.000 2.787 167 I HA 0.673 4.813 4.170 -0.051 0.000 0.294 167 I C -1.863 174.531 176.117 0.462 0.000 1.365 167 I CA -1.066 60.521 61.300 0.478 0.000 1.029 167 I CB 2.166 40.438 38.000 0.453 0.000 1.313 167 I HN 0.610 nan 8.210 nan 0.000 0.431 168 I N 7.164 128.004 120.570 0.451 0.000 2.582 168 I HA 0.400 4.539 4.170 -0.051 0.000 0.292 168 I C -1.610 174.655 176.117 0.248 0.000 1.066 168 I CA -0.983 60.504 61.300 0.312 0.000 1.053 168 I CB 2.023 40.152 38.000 0.216 0.000 1.241 168 I HN 0.616 nan 8.210 nan 0.000 0.421 169 L N 7.715 128.992 121.223 0.090 0.000 2.385 169 L HA 0.249 4.559 4.340 -0.051 0.000 0.281 169 L C 0.097 176.857 176.870 -0.183 0.000 1.106 169 L CA 0.376 55.046 54.840 -0.283 0.000 0.856 169 L CB 0.610 42.445 42.059 -0.374 0.000 1.186 169 L HN 0.724 nan 8.230 nan 0.000 0.453 170 L N 5.226 126.329 121.223 -0.200 0.000 2.209 170 L HA 0.400 4.710 4.340 -0.051 0.000 0.207 170 L C 0.793 177.577 176.870 -0.143 0.000 1.094 170 L CA 0.614 55.383 54.840 -0.118 0.000 0.790 170 L CB -0.425 41.593 42.059 -0.069 0.000 0.932 170 L HN 0.811 nan 8.230 nan 0.000 0.447 171 A N -0.244 122.449 122.820 -0.212 0.000 2.586 171 A HA 0.262 4.551 4.320 -0.051 0.000 0.296 171 A C -1.360 176.081 177.584 -0.240 0.000 1.040 171 A CA -0.596 51.327 52.037 -0.190 0.000 0.701 171 A CB 0.481 19.384 19.000 -0.162 0.000 1.277 171 A HN 0.117 nan 8.150 nan 0.000 0.413 172 N N 2.754 121.334 118.700 -0.200 0.000 2.707 172 N HA 0.442 5.151 4.740 -0.051 0.000 0.235 172 N C -2.497 172.875 175.510 -0.230 0.000 1.028 172 N CA -1.666 51.267 53.050 -0.196 0.000 0.906 172 N CB 1.067 39.478 38.487 -0.126 0.000 1.131 172 N HN 0.379 nan 8.380 nan 0.000 0.509 173 P HA 0.057 nan 4.420 nan 0.000 0.271 173 P C -0.399 176.700 177.300 -0.334 0.000 1.380 173 P CA -0.110 62.684 63.100 -0.511 0.000 0.992 173 P CB 0.458 31.421 31.700 -1.229 0.000 1.230 174 Q N 1.953 121.668 119.800 -0.141 0.000 2.070 174 Q HA -0.223 4.087 4.340 -0.051 0.000 0.330 174 Q C 0.430 176.472 176.000 0.070 0.000 1.077 174 Q CA 1.602 57.390 55.803 -0.027 0.000 1.037 174 Q CB -2.302 26.431 28.738 -0.009 0.000 1.365 174 Q HN 0.711 nan 8.270 nan 0.000 0.493 175 F N -2.407 117.563 119.950 0.033 0.000 2.334 175 F HA 0.318 4.814 4.527 -0.051 0.000 0.269 175 F C 0.345 176.184 175.800 0.065 0.000 0.879 175 F CA -1.117 56.907 58.000 0.040 0.000 1.102 175 F CB 0.226 39.244 39.000 0.029 0.000 1.032 175 F HN -0.021 nan 8.300 nan 0.000 0.782 176 I N 2.877 123.661 120.570 0.357 0.000 2.556 176 I HA 0.216 4.355 4.170 -0.051 0.000 0.284 176 I C 0.702 176.986 176.117 0.278 0.000 1.114 176 I CA -0.356 61.145 61.300 0.336 0.000 1.418 176 I CB 0.563 38.715 38.000 0.253 0.000 1.394 176 I HN 0.125 nan 8.210 nan 0.000 0.552 177 S N 0.000 115.885 115.700 0.309 0.000 2.498 177 S HA 0.000 4.439 4.470 -0.051 0.000 0.327 177 S CA 0.000 58.334 58.200 0.223 0.000 1.107 177 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517