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 2qpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVXQSRIIHL SVEKPWAEVY DFAANPGNXP RWAAGLAGGL EADGEDWIAK DATA SEQUENCE GGPLGEVRVN FAPHNEFGVI DHVVTLPDGL KVYNALRVTP NGSGTEVSFT DATA SEQUENCE LLRLEGXTDE DFEQDASAIT ADLEXLKSLL EA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 6 S N 2.257 117.973 115.700 0.027 0.000 2.579 6 S HA 0.833 5.303 4.470 0.000 0.000 0.272 6 S C -1.405 173.353 174.600 0.262 0.000 1.141 6 S CA -0.907 57.401 58.200 0.180 0.000 0.843 6 S CB 2.516 65.791 63.200 0.125 0.000 1.122 6 S HN 0.700 nan 8.310 nan 0.000 0.468 7 R N 0.918 121.645 120.500 0.378 0.000 2.621 7 R HA 0.593 4.933 4.340 0.000 0.000 0.284 7 R C -1.547 174.887 176.300 0.223 0.000 0.998 7 R CA -0.766 55.511 56.100 0.296 0.000 0.895 7 R CB 1.286 31.801 30.300 0.359 0.000 1.195 7 R HN 0.825 nan 8.270 nan 0.000 0.450 8 I N 6.090 126.774 120.570 0.191 0.000 2.291 8 I HA 0.240 4.410 4.170 0.000 0.000 0.290 8 I C -0.211 176.064 176.117 0.264 0.000 1.050 8 I CA -0.625 60.793 61.300 0.197 0.000 1.245 8 I CB 1.170 39.249 38.000 0.131 0.000 1.405 8 I HN 0.481 nan 8.210 nan 0.000 0.478 9 I N 7.188 127.912 120.570 0.256 0.000 2.395 9 I HA 0.239 4.409 4.170 0.000 0.000 0.289 9 I C -0.011 176.263 176.117 0.261 0.000 1.023 9 I CA 0.114 61.529 61.300 0.191 0.000 1.350 9 I CB 0.541 38.600 38.000 0.099 0.000 1.409 9 I HN 0.627 nan 8.210 nan 0.000 0.507 10 H N 5.121 124.239 119.070 0.079 0.000 3.042 10 H HA 0.858 5.414 4.556 0.000 0.000 0.346 10 H C -1.588 173.767 175.328 0.046 0.000 1.294 10 H CA -1.261 54.831 56.048 0.072 0.000 1.141 10 H CB 1.152 30.955 29.762 0.069 0.000 1.872 10 H HN 0.357 nan 8.280 nan 0.000 0.541 11 L N -1.321 119.953 121.223 0.086 0.000 2.600 11 L HA 0.766 5.107 4.340 0.000 0.000 0.257 11 L C -1.048 175.872 176.870 0.083 0.000 1.048 11 L CA -0.975 53.878 54.840 0.021 0.000 0.869 11 L CB 1.529 43.572 42.059 -0.025 0.000 1.482 11 L HN 0.668 nan 8.230 nan 0.000 0.408 12 S N 0.039 115.771 115.700 0.053 0.000 2.541 12 S HA 0.867 5.337 4.470 0.000 0.000 0.283 12 S C -0.423 174.190 174.600 0.021 0.000 1.196 12 S CA -0.610 57.620 58.200 0.051 0.000 1.062 12 S CB 1.633 64.860 63.200 0.044 0.000 1.009 12 S HN 0.507 nan 8.310 nan 0.000 0.502 13 V N 2.509 122.436 119.914 0.022 0.000 2.604 13 V HA 0.342 4.462 4.120 0.000 0.000 0.305 13 V C 0.137 176.234 176.094 0.005 0.000 1.043 13 V CA -0.751 61.547 62.300 -0.003 0.000 0.888 13 V CB 1.815 33.626 31.823 -0.020 0.000 0.995 13 V HN 0.896 nan 8.190 nan 0.000 0.429 14 E N 3.752 123.945 120.200 -0.010 0.000 2.325 14 E HA 0.280 4.631 4.350 0.000 0.000 0.295 14 E C -0.548 176.046 176.600 -0.010 0.000 1.461 14 E CA -0.279 56.118 56.400 -0.005 0.000 1.698 14 E CB 0.283 29.978 29.700 -0.009 0.000 1.496 14 E HN 0.318 nan 8.360 nan 0.000 0.474 15 K N 0.784 121.183 120.400 -0.000 0.000 2.508 15 K HA 0.413 4.733 4.320 0.000 0.000 0.260 15 K C -2.846 173.775 176.600 0.035 0.000 0.949 15 K CA -2.623 53.662 56.287 -0.003 0.000 0.834 15 K CB 1.663 34.141 32.500 -0.037 0.000 1.365 15 K HN -0.078 nan 8.250 nan 0.000 0.437 16 P HA -0.033 nan 4.420 nan 0.000 0.266 16 P C 0.519 177.892 177.300 0.122 0.000 1.195 16 P CA -0.039 63.115 63.100 0.091 0.000 0.768 16 P CB 0.337 32.073 31.700 0.060 0.000 0.838 17 W N 5.519 126.827 121.300 0.012 0.000 2.305 17 W HA -0.325 4.336 4.660 0.001 0.000 0.308 17 W C 1.818 178.370 176.519 0.055 0.000 1.226 17 W CA 2.563 59.922 57.345 0.024 0.000 1.253 17 W CB -1.075 28.387 29.460 0.003 0.000 1.146 17 W HN 0.424 nan 8.180 nan 0.000 0.507 18 A N 0.114 122.627 122.820 -0.513 0.000 1.898 18 A HA -0.241 4.079 4.320 0.000 0.000 0.216 18 A C 2.096 179.518 177.584 -0.270 0.000 1.181 18 A CA 1.872 53.489 52.037 -0.700 0.000 0.620 18 A CB -1.130 17.576 19.000 -0.490 0.000 0.819 18 A HN 0.580 nan 8.150 nan 0.000 0.442 19 E N -0.134 119.986 120.200 -0.134 0.000 2.150 19 E HA -0.105 4.245 4.350 0.000 0.000 0.193 19 E C 1.770 178.354 176.600 -0.026 0.000 0.985 19 E CA 1.275 57.640 56.400 -0.058 0.000 0.814 19 E CB -0.046 29.630 29.700 -0.041 0.000 0.752 19 E HN 0.358 nan 8.360 nan 0.000 0.466 20 V N 0.552 120.451 119.914 -0.025 0.000 2.379 20 V HA -0.220 3.900 4.120 0.000 0.000 0.245 20 V C 2.095 178.206 176.094 0.029 0.000 1.044 20 V CA 1.785 64.089 62.300 0.007 0.000 1.036 20 V CB -0.736 31.104 31.823 0.028 0.000 0.664 20 V HN 0.388 nan 8.190 nan 0.000 0.453 21 Y N 1.622 121.833 120.300 -0.150 0.000 2.145 21 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 21 Y C 2.308 178.135 175.900 -0.121 0.000 1.145 21 Y CA 1.968 59.971 58.100 -0.161 0.000 1.148 21 Y CB -0.399 37.870 38.460 -0.319 0.000 0.981 21 Y HN 0.304 nan 8.280 nan 0.000 0.507 22 D N -0.234 120.091 120.400 -0.124 0.000 2.106 22 D HA -0.249 4.391 4.640 0.000 0.000 0.191 22 D C 2.002 178.229 176.300 -0.121 0.000 0.997 22 D CA 1.850 55.770 54.000 -0.133 0.000 0.834 22 D CB -0.819 39.964 40.800 -0.029 0.000 0.956 22 D HN 0.440 nan 8.370 nan 0.000 0.448 23 F N 0.953 120.800 119.950 -0.172 0.000 2.128 23 F HA -0.024 4.503 4.527 -0.001 0.000 0.295 23 F C 2.148 177.852 175.800 -0.160 0.000 1.100 23 F CA 1.541 59.454 58.000 -0.146 0.000 1.260 23 F CB -0.128 38.792 39.000 -0.134 0.000 1.009 23 F HN -0.057 nan 8.300 nan 0.000 0.476 24 A N -0.191 122.550 122.820 -0.133 0.000 2.016 24 A HA 0.206 4.526 4.320 0.000 0.000 0.217 24 A C 2.151 179.621 177.584 -0.191 0.000 1.162 24 A CA 1.031 52.965 52.037 -0.172 0.000 0.662 24 A CB -1.199 17.707 19.000 -0.155 0.000 0.812 24 A HN 0.424 nan 8.150 nan 0.000 0.450 25 A N -0.279 122.295 122.820 -0.410 0.000 2.123 25 A HA 0.053 4.373 4.320 0.000 0.000 0.214 25 A C 1.070 178.371 177.584 -0.471 0.000 1.152 25 A CA 0.218 51.937 52.037 -0.530 0.000 0.728 25 A CB -0.366 17.941 19.000 -1.155 0.000 0.814 25 A HN 0.402 nan 8.150 nan 0.000 0.464 26 N N 0.865 119.315 118.700 -0.416 0.000 2.399 26 N HA 0.160 4.900 4.740 0.000 0.000 0.259 26 N C -2.068 173.094 175.510 -0.580 0.000 1.160 26 N CA -1.866 50.947 53.050 -0.395 0.000 0.946 26 N CB 1.101 39.393 38.487 -0.326 0.000 1.156 26 N HN -0.002 nan 8.380 nan 0.000 0.489 27 P HA -0.011 nan 4.420 nan 0.000 0.220 27 P C 1.087 177.799 177.300 -0.979 0.000 1.148 27 P CA 0.791 63.103 63.100 -1.314 0.000 0.803 27 P CB 0.122 30.414 31.700 -2.345 0.000 0.782 28 G N -1.555 106.798 108.800 -0.744 0.000 2.559 28 G HA2 -0.121 3.840 3.960 0.000 0.000 0.216 28 G HA3 -0.121 3.840 3.960 0.000 0.000 0.216 28 G C 0.889 175.618 174.900 -0.285 0.000 1.126 28 G CA 0.213 45.086 45.100 -0.378 0.000 0.778 28 G HN 0.271 nan 8.290 nan 0.000 0.543 32 R N -0.165 120.301 120.500 -0.057 0.000 2.200 32 R HA 0.123 4.463 4.340 0.000 0.000 0.208 32 R C 1.218 177.653 176.300 0.225 0.000 1.033 32 R CA 1.617 57.793 56.100 0.126 0.000 1.000 32 R CB -0.050 30.410 30.300 0.267 0.000 0.906 32 R HN 0.492 nan 8.270 nan 0.000 0.462 33 W N -1.766 119.553 121.300 0.031 0.000 2.782 33 W HA 0.452 5.111 4.660 -0.001 0.000 0.268 33 W C -0.355 176.161 176.519 -0.005 0.000 1.043 33 W CA -0.326 57.039 57.345 0.034 0.000 1.387 33 W CB 0.138 29.652 29.460 0.089 0.000 0.904 33 W HN -0.189 nan 8.180 nan 0.000 0.625 34 A N 2.038 124.487 122.820 -0.619 0.000 2.391 34 A HA 0.615 4.935 4.320 0.000 0.000 0.316 34 A C 1.420 178.840 177.584 -0.273 0.000 1.381 34 A CA 0.436 52.157 52.037 -0.528 0.000 0.998 34 A CB 0.582 19.096 19.000 -0.810 0.000 1.147 34 A HN 0.290 nan 8.150 nan 0.000 0.545 35 A N 2.772 125.502 122.820 -0.151 0.000 1.986 35 A HA -0.011 4.309 4.320 0.000 0.000 0.220 35 A C 2.136 179.660 177.584 -0.099 0.000 1.171 35 A CA 2.120 54.100 52.037 -0.096 0.000 0.640 35 A CB -0.774 18.191 19.000 -0.060 0.000 0.811 35 A HN 1.247 nan 8.150 nan 0.000 0.451 36 G N -0.931 107.797 108.800 -0.119 0.000 2.498 36 G HA2 0.017 3.977 3.960 0.000 0.000 0.219 36 G HA3 0.017 3.977 3.960 0.000 0.000 0.219 36 G C 1.197 176.037 174.900 -0.101 0.000 1.119 36 G CA 0.923 45.964 45.100 -0.098 0.000 0.766 36 G HN 0.478 nan 8.290 nan 0.000 0.552 37 L N 0.015 121.154 121.223 -0.140 0.000 2.766 37 L HA 0.324 4.664 4.340 0.000 0.000 0.242 37 L C 2.752 179.557 176.870 -0.109 0.000 1.136 37 L CA 0.234 54.995 54.840 -0.132 0.000 0.933 37 L CB 0.332 42.273 42.059 -0.196 0.000 1.241 37 L HN 0.175 nan 8.230 nan 0.000 0.522 38 A N 0.855 123.618 122.820 -0.096 0.000 2.042 38 A HA -0.213 4.107 4.320 0.000 0.000 0.222 38 A C 2.303 179.862 177.584 -0.043 0.000 1.167 38 A CA 2.012 54.010 52.037 -0.064 0.000 0.649 38 A CB -0.919 18.053 19.000 -0.047 0.000 0.809 38 A HN 0.459 nan 8.150 nan 0.000 0.457 39 G N -1.429 107.348 108.800 -0.038 0.000 2.443 39 G HA2 0.372 4.332 3.960 0.000 0.000 0.219 39 G HA3 0.372 4.332 3.960 0.000 0.000 0.219 39 G C 0.867 175.757 174.900 -0.016 0.000 1.131 39 G CA 0.901 45.988 45.100 -0.022 0.000 0.775 39 G HN 1.769 nan 8.290 nan 0.000 0.547 40 G N -1.746 107.039 108.800 -0.024 0.000 2.335 40 G HA2 0.367 4.327 3.960 0.000 0.000 0.592 40 G HA3 0.367 4.327 3.960 0.000 0.000 0.592 40 G C -2.015 172.889 174.900 0.008 0.000 1.442 40 G CA -0.546 44.549 45.100 -0.009 0.000 0.976 40 G HN 0.815 nan 8.290 nan 0.000 0.652 41 L N 0.371 121.616 121.223 0.037 0.000 2.439 41 L HA 0.836 5.176 4.340 0.000 0.000 0.270 41 L C -0.661 176.373 176.870 0.273 0.000 0.972 41 L CA -0.691 54.221 54.840 0.119 0.000 0.836 41 L CB 1.942 44.012 42.059 0.018 0.000 1.255 41 L HN 0.639 nan 8.230 nan 0.000 0.404 42 E N 3.067 123.442 120.200 0.292 0.000 2.195 42 E HA 0.767 5.117 4.350 0.000 0.000 0.271 42 E C -0.540 176.143 176.600 0.138 0.000 0.923 42 E CA -0.510 56.020 56.400 0.218 0.000 0.790 42 E CB 1.808 31.557 29.700 0.081 0.000 1.155 42 E HN 0.713 nan 8.360 nan 0.000 0.402 43 A N 2.426 125.103 122.820 -0.238 0.000 2.440 43 A HA 0.398 4.718 4.320 0.000 0.000 0.251 43 A C -0.439 176.887 177.584 -0.431 0.000 1.089 43 A CA 0.023 51.533 52.037 -0.877 0.000 0.779 43 A CB 0.240 18.601 19.000 -1.064 0.000 1.022 43 A HN 0.529 nan 8.150 nan 0.000 0.492 44 D N 1.282 121.427 120.400 -0.425 0.000 2.411 44 D HA 0.412 5.052 4.640 0.000 0.000 0.239 44 D C 0.307 176.501 176.300 -0.177 0.000 1.307 44 D CA 0.885 54.759 54.000 -0.209 0.000 0.930 44 D CB 0.054 40.790 40.800 -0.106 0.000 1.395 44 D HN 1.347 nan 8.370 nan 0.000 0.536 45 G N 3.157 111.858 108.800 -0.164 0.000 2.367 45 G HA2 -0.252 3.708 3.960 0.000 0.000 0.295 45 G HA3 -0.252 3.708 3.960 0.000 0.000 0.295 45 G C 0.773 175.613 174.900 -0.100 0.000 1.019 45 G CA 1.037 46.072 45.100 -0.110 0.000 1.224 45 G HN 0.569 nan 8.290 nan 0.000 0.510 46 E N -1.572 118.546 120.200 -0.137 0.000 4.562 46 E HA -0.211 4.139 4.350 0.000 0.000 0.293 46 E C 0.962 177.513 176.600 -0.081 0.000 0.724 46 E CA 2.613 58.962 56.400 -0.084 0.000 1.636 46 E CB -1.104 28.592 29.700 -0.008 0.000 1.797 46 E HN 1.005 nan 8.360 nan 0.000 0.420 47 D N -1.572 118.760 120.400 -0.114 0.000 2.666 47 D HA 0.509 5.149 4.640 0.000 0.000 0.252 47 D C -0.296 175.861 176.300 -0.238 0.000 1.143 47 D CA -0.604 53.395 54.000 -0.002 0.000 1.096 47 D CB 0.408 41.290 40.800 0.137 0.000 1.260 47 D HN 0.035 nan 8.370 nan 0.000 0.633 48 W N -0.351 121.017 121.300 0.113 0.000 2.936 48 W HA 0.623 5.282 4.660 -0.001 0.000 0.338 48 W C -0.549 176.003 176.519 0.055 0.000 1.121 48 W CA -0.859 56.545 57.345 0.099 0.000 1.209 48 W CB 1.793 31.367 29.460 0.189 0.000 1.420 48 W HN 0.230 nan 8.180 nan 0.000 0.516 49 I N 2.313 123.040 120.570 0.261 0.000 2.545 49 I HA 0.728 4.898 4.170 0.000 0.000 0.292 49 I C -0.763 175.429 176.117 0.126 0.000 1.040 49 I CA -0.894 60.491 61.300 0.141 0.000 1.068 49 I CB 1.388 39.431 38.000 0.071 0.000 1.251 49 I HN 0.549 nan 8.210 nan 0.000 0.424 50 A N 7.895 130.762 122.820 0.079 0.000 2.273 50 A HA 0.514 4.834 4.320 0.000 0.000 0.320 50 A C -0.683 176.918 177.584 0.027 0.000 1.358 50 A CA -0.644 51.420 52.037 0.045 0.000 0.910 50 A CB 0.382 19.392 19.000 0.017 0.000 1.159 50 A HN 0.574 nan 8.150 nan 0.000 0.526 51 K N 1.724 122.139 120.400 0.025 0.000 2.227 51 K HA 0.608 4.928 4.320 0.000 0.000 0.280 51 K C 0.311 176.916 176.600 0.008 0.000 1.041 51 K CA 0.582 56.879 56.287 0.017 0.000 0.905 51 K CB 1.469 33.980 32.500 0.018 0.000 1.068 51 K HN 1.414 nan 8.250 nan 0.000 0.470 52 G N 1.021 109.824 108.800 0.005 0.000 2.440 52 G HA2 0.270 4.230 3.960 0.000 0.000 0.684 52 G HA3 0.270 4.230 3.960 0.000 0.000 0.684 52 G C 0.027 174.926 174.900 -0.001 0.000 1.309 52 G CA -0.014 45.088 45.100 0.002 0.000 0.931 52 G HN 0.907 nan 8.290 nan 0.000 0.612 53 G N 0.380 109.179 108.800 -0.001 0.000 2.545 53 G HA2 0.180 4.140 3.960 0.000 0.000 0.240 53 G HA3 0.180 4.140 3.960 0.000 0.000 0.240 53 G C -0.124 174.775 174.900 -0.002 0.000 1.172 53 G CA 0.953 46.051 45.100 -0.003 0.000 0.949 53 G HN 1.638 nan 8.290 nan 0.000 0.574 54 P HA 0.146 nan 4.420 nan 0.000 0.208 54 P C 1.099 178.399 177.300 0.001 0.000 1.200 54 P CA 1.764 64.864 63.100 -0.001 0.000 0.924 54 P CB -0.521 31.177 31.700 -0.003 0.000 0.774 55 L N -1.713 119.510 121.223 0.001 0.000 2.283 55 L HA 0.664 5.004 4.340 0.000 0.000 0.287 55 L C 1.391 178.263 176.870 0.003 0.000 1.073 55 L CA -0.150 54.692 54.840 0.003 0.000 0.822 55 L CB -0.011 42.050 42.059 0.004 0.000 1.186 55 L HN -0.023 nan 8.230 nan 0.000 0.436 56 G N 1.328 110.130 108.800 0.004 0.000 2.625 56 G HA2 -0.031 3.929 3.960 0.000 0.000 0.214 56 G HA3 -0.031 3.929 3.960 0.000 0.000 0.214 56 G C 0.462 175.367 174.900 0.008 0.000 1.132 56 G CA 0.302 45.404 45.100 0.005 0.000 0.782 56 G HN 0.602 nan 8.290 nan 0.000 0.538 57 E N 0.026 120.232 120.200 0.009 0.000 2.542 57 E HA 0.304 4.654 4.350 0.000 0.000 0.298 57 E C -0.992 175.617 176.600 0.016 0.000 0.980 57 E CA -0.395 56.013 56.400 0.013 0.000 0.792 57 E CB 1.432 31.140 29.700 0.013 0.000 1.463 57 E HN 0.113 nan 8.360 nan 0.000 0.389 58 V N 0.695 120.620 119.914 0.018 0.000 2.680 58 V HA 0.707 4.827 4.120 0.000 0.000 0.309 58 V C 0.000 176.115 176.094 0.035 0.000 1.052 58 V CA -1.113 61.200 62.300 0.022 0.000 0.908 58 V CB 2.436 34.267 31.823 0.013 0.000 1.001 58 V HN 0.431 nan 8.190 nan 0.000 0.431 59 R N 2.252 122.775 120.500 0.038 0.000 2.532 59 R HA 0.845 5.185 4.340 0.000 0.000 0.295 59 R C -1.552 174.775 176.300 0.047 0.000 0.968 59 R CA -0.511 55.624 56.100 0.058 0.000 0.916 59 R CB 2.050 32.381 30.300 0.051 0.000 1.124 59 R HN 0.779 nan 8.270 nan 0.000 0.463 60 V N 4.084 124.042 119.914 0.074 0.000 2.588 60 V HA 0.349 4.469 4.120 0.000 0.000 0.304 60 V C -0.538 175.569 176.094 0.022 0.000 1.042 60 V CA -0.976 61.299 62.300 -0.041 0.000 0.877 60 V CB 1.673 33.358 31.823 -0.231 0.000 0.996 60 V HN 0.802 nan 8.190 nan 0.000 0.425 61 N N 3.531 122.197 118.700 -0.057 0.000 2.446 61 N HA 0.506 5.246 4.740 0.000 0.000 0.265 61 N C -1.525 173.977 175.510 -0.013 0.000 0.975 61 N CA -0.342 52.755 53.050 0.077 0.000 0.928 61 N CB 1.190 39.739 38.487 0.102 0.000 1.160 61 N HN 0.461 nan 8.380 nan 0.000 0.495 62 F N 1.574 121.666 119.950 0.236 0.000 2.397 62 F HA 0.478 5.005 4.527 0.000 0.000 0.331 62 F C 1.221 177.142 175.800 0.202 0.000 1.090 62 F CA -0.737 57.389 58.000 0.210 0.000 1.065 62 F CB 1.134 40.226 39.000 0.154 0.000 1.184 62 F HN 0.406 nan 8.300 nan 0.000 0.499 63 A N 3.344 126.387 122.820 0.372 0.000 2.520 63 A HA 0.356 4.676 4.320 0.000 0.000 0.235 63 A C -2.144 175.620 177.584 0.299 0.000 1.065 63 A CA -0.983 51.226 52.037 0.286 0.000 0.764 63 A CB -0.785 18.366 19.000 0.253 0.000 1.002 63 A HN 0.485 nan 8.150 nan 0.000 0.502 64 P HA 0.230 nan 4.420 nan 0.000 0.276 64 P C -0.625 176.861 177.300 0.310 0.000 1.252 64 P CA -0.249 63.021 63.100 0.283 0.000 0.802 64 P CB 0.272 32.102 31.700 0.218 0.000 1.035 65 H N 0.870 120.056 119.070 0.193 0.000 2.928 65 H HA 0.226 4.782 4.556 -0.000 0.000 0.338 65 H C 0.748 176.206 175.328 0.216 0.000 1.047 65 H CA 1.257 57.444 56.048 0.233 0.000 1.435 65 H CB -0.227 29.640 29.762 0.175 0.000 1.428 65 H HN 0.537 nan 8.280 nan 0.000 0.590 66 N N 0.037 118.890 118.700 0.255 0.000 2.825 66 N HA 0.209 4.949 4.740 0.000 0.000 0.253 66 N C -0.752 174.715 175.510 -0.071 0.000 1.426 66 N CA -0.883 52.255 53.050 0.147 0.000 0.851 66 N CB 1.258 39.897 38.487 0.252 0.000 1.470 66 N HN 0.424 nan 8.380 nan 0.000 0.517 67 E N -0.858 119.225 120.200 -0.196 0.000 2.437 67 E HA 0.287 4.637 4.350 0.000 0.000 0.195 67 E C -0.715 175.616 176.600 -0.448 0.000 1.029 67 E CA -0.077 56.119 56.400 -0.341 0.000 0.948 67 E CB -0.050 29.449 29.700 -0.335 0.000 1.082 67 E HN 0.493 nan 8.360 nan 0.000 0.456 68 F N -0.594 119.367 119.950 0.018 0.000 2.661 68 F HA 0.302 4.829 4.527 0.000 0.000 0.306 68 F C 1.580 177.421 175.800 0.067 0.000 1.094 68 F CA -0.076 57.948 58.000 0.040 0.000 1.254 68 F CB 1.021 40.032 39.000 0.018 0.000 1.040 68 F HN 0.101 nan 8.300 nan 0.000 0.562 69 G N 0.917 109.790 108.800 0.122 0.000 2.168 69 G HA2 -0.274 3.687 3.960 0.000 0.000 0.257 69 G HA3 -0.274 3.687 3.960 0.000 0.000 0.257 69 G C 0.027 175.071 174.900 0.240 0.000 0.997 69 G CA 0.235 45.434 45.100 0.165 0.000 0.708 69 G HN 0.167 nan 8.290 nan 0.000 0.520 70 V N 1.015 121.065 119.914 0.227 0.000 2.432 70 V HA 0.502 4.622 4.120 0.000 0.000 0.271 70 V C 1.081 177.368 176.094 0.323 0.000 1.046 70 V CA 0.163 62.615 62.300 0.254 0.000 0.945 70 V CB 1.332 33.283 31.823 0.213 0.000 0.992 70 V HN 0.323 nan 8.190 nan 0.000 0.471 71 I N 2.708 123.453 120.570 0.291 0.000 3.326 71 I HA 0.258 4.428 4.170 0.000 0.000 0.336 71 I C -0.158 176.162 176.117 0.338 0.000 1.543 71 I CA -0.482 61.014 61.300 0.327 0.000 1.013 71 I CB 0.361 38.555 38.000 0.322 0.000 1.468 71 I HN 0.467 nan 8.210 nan 0.000 0.515 72 D N 3.527 124.040 120.400 0.188 0.000 2.478 72 D HA 0.073 4.713 4.640 0.000 0.000 0.234 72 D C 0.236 176.583 176.300 0.078 0.000 1.154 72 D CA 1.069 55.067 54.000 -0.003 0.000 0.874 72 D CB 0.440 41.285 40.800 0.075 0.000 1.198 72 D HN 0.401 nan 8.370 nan 0.000 0.455 73 H N -2.104 116.881 119.070 -0.142 0.000 3.012 73 H HA 0.569 5.126 4.556 0.001 0.000 0.367 73 H C -1.428 173.792 175.328 -0.179 0.000 1.211 73 H CA -1.091 54.809 56.048 -0.246 0.000 1.139 73 H CB 0.257 29.632 29.762 -0.644 0.000 1.838 73 H HN 0.053 nan 8.280 nan 0.000 0.550 74 V N 2.328 122.234 119.914 -0.014 0.000 2.398 74 V HA 0.218 4.338 4.120 0.000 0.000 0.286 74 V C 0.197 176.300 176.094 0.015 0.000 1.026 74 V CA -0.846 61.468 62.300 0.025 0.000 0.868 74 V CB 1.390 33.262 31.823 0.082 0.000 0.982 74 V HN 0.543 nan 8.190 nan 0.000 0.443 75 V N 3.920 123.854 119.914 0.033 0.000 2.407 75 V HA 0.343 4.463 4.120 0.000 0.000 0.278 75 V C 0.477 176.591 176.094 0.033 0.000 1.037 75 V CA -0.272 62.047 62.300 0.032 0.000 0.900 75 V CB 1.574 33.428 31.823 0.052 0.000 0.983 75 V HN 0.921 nan 8.190 nan 0.000 0.459 76 T N 6.792 121.363 114.554 0.029 0.000 2.738 76 T HA 0.492 4.842 4.350 0.000 0.000 0.298 76 T C -0.082 174.634 174.700 0.027 0.000 0.962 76 T CA -0.361 61.757 62.100 0.030 0.000 0.972 76 T CB 0.610 69.496 68.868 0.030 0.000 0.928 76 T HN 0.233 nan 8.240 nan 0.000 0.474 77 L N 5.989 127.228 121.223 0.027 0.000 2.473 77 L HA 0.257 4.597 4.340 0.000 0.000 0.268 77 L C -1.105 175.777 176.870 0.020 0.000 1.215 77 L CA -1.743 53.111 54.840 0.023 0.000 0.823 77 L CB 0.052 42.126 42.059 0.025 0.000 1.099 77 L HN 0.349 nan 8.230 nan 0.000 0.483 78 P HA -0.171 nan 4.420 nan 0.000 0.218 78 P C 0.539 177.847 177.300 0.014 0.000 1.146 78 P CA 1.258 64.367 63.100 0.015 0.000 0.813 78 P CB 0.039 31.746 31.700 0.012 0.000 0.778 79 D N -2.323 118.086 120.400 0.015 0.000 2.340 79 D HA 0.076 4.716 4.640 0.000 0.000 0.220 79 D C 1.464 177.773 176.300 0.015 0.000 1.039 79 D CA 0.739 54.748 54.000 0.014 0.000 0.866 79 D CB -0.677 40.132 40.800 0.015 0.000 0.913 79 D HN 0.253 nan 8.370 nan 0.000 0.523 80 G N 0.064 108.874 108.800 0.017 0.000 2.213 80 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 80 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 80 G C -0.043 174.869 174.900 0.020 0.000 0.992 80 G CA 0.013 45.123 45.100 0.017 0.000 0.632 80 G HN 0.461 nan 8.290 nan 0.000 0.511 81 L N 1.987 123.223 121.223 0.022 0.000 2.462 81 L HA 0.560 4.900 4.340 0.000 0.000 0.272 81 L C 0.427 177.315 176.870 0.031 0.000 1.166 81 L CA 0.125 54.981 54.840 0.026 0.000 0.880 81 L CB 0.387 42.463 42.059 0.028 0.000 1.142 81 L HN 0.169 nan 8.230 nan 0.000 0.473 82 K N 4.685 125.105 120.400 0.034 0.000 2.213 82 K HA 0.504 4.824 4.320 0.000 0.000 0.270 82 K C -1.253 175.380 176.600 0.055 0.000 1.002 82 K CA -0.722 55.591 56.287 0.042 0.000 0.868 82 K CB 1.733 34.257 32.500 0.040 0.000 1.093 82 K HN 0.416 nan 8.250 nan 0.000 0.454 83 V N 4.248 124.197 119.914 0.059 0.000 2.384 83 V HA 0.146 4.266 4.120 0.000 0.000 0.287 83 V C -0.930 175.201 176.094 0.062 0.000 1.020 83 V CA -0.951 61.387 62.300 0.064 0.000 0.850 83 V CB 0.806 32.661 31.823 0.054 0.000 0.987 83 V HN 0.616 nan 8.190 nan 0.000 0.436 84 Y N 5.564 125.828 120.300 -0.061 0.000 2.350 84 Y HA 0.491 5.041 4.550 0.000 0.000 0.340 84 Y C 0.110 175.884 175.900 -0.209 0.000 1.006 84 Y CA -0.573 57.455 58.100 -0.121 0.000 1.166 84 Y CB 0.851 39.255 38.460 -0.093 0.000 1.168 84 Y HN 0.619 nan 8.280 nan 0.000 0.502 85 N N 5.588 123.684 118.700 -1.007 0.000 2.511 85 N HA 0.394 5.134 4.740 0.000 0.000 0.249 85 N C -1.007 173.670 175.510 -1.389 0.000 0.971 85 N CA -0.364 51.980 53.050 -1.177 0.000 0.938 85 N CB 1.584 39.440 38.487 -1.051 0.000 1.131 85 N HN 0.760 nan 8.380 nan 0.000 0.505 86 A N 2.256 124.339 122.820 -1.229 0.000 2.454 86 A HA 0.456 4.776 4.320 0.000 0.000 0.260 86 A C -0.251 177.010 177.584 -0.538 0.000 1.106 86 A CA -0.019 51.593 52.037 -0.708 0.000 0.780 86 A CB 0.004 18.804 19.000 -0.333 0.000 1.044 86 A HN 0.579 nan 8.150 nan 0.000 0.498 87 L N 2.700 123.774 121.223 -0.250 0.000 2.505 87 L HA 0.744 5.084 4.340 0.000 0.000 0.266 87 L C -0.552 176.383 176.870 0.109 0.000 0.954 87 L CA -0.152 54.678 54.840 -0.016 0.000 0.852 87 L CB 1.711 43.866 42.059 0.161 0.000 1.282 87 L HN 0.868 nan 8.230 nan 0.000 0.403 88 R N 3.227 123.811 120.500 0.140 0.000 2.707 88 R HA 0.851 5.191 4.340 0.000 0.000 0.272 88 R C -2.079 174.332 176.300 0.184 0.000 1.011 88 R CA -0.716 55.482 56.100 0.163 0.000 0.893 88 R CB 2.480 32.846 30.300 0.110 0.000 1.233 88 R HN 0.481 nan 8.270 nan 0.000 0.464 89 V N 2.562 122.618 119.914 0.237 0.000 2.483 89 V HA 0.493 4.613 4.120 0.000 0.000 0.297 89 V C -0.524 175.746 176.094 0.294 0.000 1.027 89 V CA -0.385 62.083 62.300 0.281 0.000 0.855 89 V CB 1.946 33.974 31.823 0.342 0.000 0.995 89 V HN 0.975 nan 8.190 nan 0.000 0.424 90 T N 3.711 118.356 114.554 0.151 0.000 2.906 90 T HA 0.704 5.054 4.350 0.000 0.000 0.295 90 T C -3.174 171.474 174.700 -0.087 0.000 1.075 90 T CA -2.525 59.526 62.100 -0.081 0.000 1.005 90 T CB 2.355 71.169 68.868 -0.090 0.000 1.136 90 T HN 0.331 nan 8.240 nan 0.000 0.498 91 P HA 0.285 nan 4.420 nan 0.000 0.271 91 P C -0.734 176.535 177.300 -0.052 0.000 1.216 91 P CA -0.209 62.822 63.100 -0.115 0.000 0.771 91 P CB 0.224 31.794 31.700 -0.217 0.000 0.864 92 N N 2.515 121.218 118.700 0.005 0.000 2.746 92 N HA 0.321 5.061 4.740 0.000 0.000 0.250 92 N C 0.832 176.349 175.510 0.011 0.000 1.146 92 N CA 0.291 53.345 53.050 0.006 0.000 0.828 92 N CB 0.006 38.509 38.487 0.027 0.000 1.158 92 N HN 0.627 nan 8.380 nan 0.000 0.519 93 G N 2.139 110.938 108.800 -0.002 0.000 2.629 93 G HA2 -0.363 3.597 3.960 0.000 0.000 0.313 93 G HA3 -0.363 3.597 3.960 0.000 0.000 0.313 93 G C 0.850 175.761 174.900 0.018 0.000 1.217 93 G CA 0.630 45.732 45.100 0.004 0.000 0.994 93 G HN 0.662 nan 8.290 nan 0.000 0.549 94 S N 1.174 116.889 115.700 0.024 0.000 2.593 94 S HA 0.443 4.913 4.470 0.000 0.000 0.217 94 S C 1.243 175.872 174.600 0.048 0.000 0.966 94 S CA 1.239 59.460 58.200 0.036 0.000 0.914 94 S CB -0.683 62.533 63.200 0.025 0.000 0.776 94 S HN 1.544 nan 8.310 nan 0.000 0.523 95 G N -0.381 108.447 108.800 0.047 0.000 3.122 95 G HA2 0.607 4.567 3.960 0.000 0.000 0.180 95 G HA3 0.607 4.567 3.960 0.000 0.000 0.180 95 G C -1.165 173.784 174.900 0.083 0.000 1.279 95 G CA -0.373 44.761 45.100 0.057 0.000 0.987 95 G HN 0.312 nan 8.290 nan 0.000 0.589 96 T N -0.119 114.484 114.554 0.082 0.000 2.933 96 T HA 0.512 4.863 4.350 0.000 0.000 0.305 96 T C -1.414 173.338 174.700 0.088 0.000 1.092 96 T CA -0.410 61.757 62.100 0.112 0.000 1.008 96 T CB 2.325 71.284 68.868 0.150 0.000 1.102 96 T HN 0.403 nan 8.240 nan 0.000 0.469 97 E N 1.782 122.036 120.200 0.090 0.000 2.134 97 E HA 0.542 4.892 4.350 0.000 0.000 0.278 97 E C -1.057 175.612 176.600 0.116 0.000 0.959 97 E CA -0.519 55.940 56.400 0.098 0.000 0.783 97 E CB 0.862 30.603 29.700 0.068 0.000 1.095 97 E HN 0.380 nan 8.360 nan 0.000 0.399 98 V N 3.940 123.930 119.914 0.126 0.000 2.427 98 V HA 0.597 4.717 4.120 0.000 0.000 0.286 98 V C -0.206 175.996 176.094 0.182 0.000 1.034 98 V CA -0.595 61.785 62.300 0.133 0.000 0.893 98 V CB 1.234 33.106 31.823 0.082 0.000 0.982 98 V HN 0.772 nan 8.190 nan 0.000 0.452 99 S N 4.266 120.078 115.700 0.186 0.000 2.549 99 S HA 0.809 5.279 4.470 0.000 0.000 0.280 99 S C -1.234 173.512 174.600 0.243 0.000 1.109 99 S CA -0.643 57.688 58.200 0.217 0.000 0.905 99 S CB 2.017 65.295 63.200 0.130 0.000 1.081 99 S HN 0.592 nan 8.310 nan 0.000 0.477 100 F N 1.699 121.705 119.950 0.094 0.000 2.507 100 F HA 0.517 5.044 4.527 0.000 0.000 0.328 100 F C -0.401 175.419 175.800 0.033 0.000 1.136 100 F CA -0.254 57.780 58.000 0.056 0.000 0.930 100 F CB 1.948 40.994 39.000 0.076 0.000 1.166 100 F HN 0.667 nan 8.300 nan 0.000 0.436 101 T N 7.635 122.033 114.554 -0.260 0.000 2.739 101 T HA 0.267 4.617 4.350 0.000 0.000 0.298 101 T C -0.589 174.032 174.700 -0.132 0.000 0.929 101 T CA -0.199 61.828 62.100 -0.122 0.000 1.014 101 T CB 0.273 69.058 68.868 -0.137 0.000 0.914 101 T HN 0.437 nan 8.240 nan 0.000 0.509 102 L N 6.045 127.374 121.223 0.178 0.000 2.260 102 L HA 0.474 4.814 4.340 0.000 0.000 0.289 102 L C -0.757 176.281 176.870 0.280 0.000 1.057 102 L CA -0.283 54.715 54.840 0.263 0.000 0.811 102 L CB 0.188 42.370 42.059 0.204 0.000 1.184 102 L HN 0.545 nan 8.230 nan 0.000 0.429 103 L N 5.489 126.849 121.223 0.228 0.000 2.289 103 L HA 0.496 4.836 4.340 0.000 0.000 0.285 103 L C 0.469 177.533 176.870 0.325 0.000 1.049 103 L CA -0.641 54.338 54.840 0.230 0.000 0.804 103 L CB 1.147 43.283 42.059 0.129 0.000 1.195 103 L HN 0.604 nan 8.230 nan 0.000 0.428 104 R N 3.733 124.413 120.500 0.300 0.000 2.351 104 R HA 0.279 4.619 4.340 0.000 0.000 0.318 104 R C -0.524 175.853 176.300 0.128 0.000 1.055 104 R CA -0.366 55.868 56.100 0.222 0.000 0.968 104 R CB 0.287 30.480 30.300 -0.179 0.000 0.974 104 R HN 0.563 nan 8.270 nan 0.000 0.439 105 L N 2.965 124.277 121.223 0.149 0.000 2.452 105 L HA 0.106 4.446 4.340 0.000 0.000 0.267 105 L C 1.075 177.980 176.870 0.058 0.000 1.188 105 L CA 0.061 54.956 54.840 0.091 0.000 0.821 105 L CB 0.477 42.590 42.059 0.089 0.000 1.102 105 L HN 0.604 nan 8.230 nan 0.000 0.470 106 E N 1.502 121.725 120.200 0.039 0.000 2.502 106 E HA 0.164 4.514 4.350 0.000 0.000 0.261 106 E C 0.405 177.019 176.600 0.024 0.000 0.974 106 E CA 0.895 57.308 56.400 0.023 0.000 0.936 106 E CB 0.483 30.195 29.700 0.019 0.000 0.926 106 E HN 0.766 nan 8.360 nan 0.000 0.459 110 D N 0.507 120.940 120.400 0.055 0.000 2.116 110 D HA -0.119 4.521 4.640 0.000 0.000 0.193 110 D C 1.702 178.077 176.300 0.126 0.000 0.998 110 D CA 1.715 55.764 54.000 0.083 0.000 0.836 110 D CB -0.010 40.819 40.800 0.049 0.000 0.951 110 D HN 0.737 nan 8.370 nan 0.000 0.449 111 E N 0.253 120.504 120.200 0.084 0.000 2.110 111 E HA -0.172 4.178 4.350 0.000 0.000 0.193 111 E C 1.259 177.907 176.600 0.080 0.000 0.988 111 E CA 0.852 57.295 56.400 0.072 0.000 0.804 111 E CB 0.169 29.895 29.700 0.045 0.000 0.745 111 E HN 0.211 nan 8.360 nan 0.000 0.458 112 D N -0.127 120.331 120.400 0.095 0.000 2.117 112 D HA -0.151 4.489 4.640 0.000 0.000 0.198 112 D C 1.653 178.028 176.300 0.124 0.000 0.982 112 D CA 0.690 54.745 54.000 0.092 0.000 0.828 112 D CB -0.428 40.428 40.800 0.092 0.000 0.967 112 D HN 0.176 nan 8.370 nan 0.000 0.464 113 F N 1.922 121.883 119.950 0.017 0.000 2.134 113 F HA -0.146 4.382 4.527 0.001 0.000 0.299 113 F C 2.185 177.997 175.800 0.019 0.000 1.097 113 F CA 1.176 59.189 58.000 0.023 0.000 1.264 113 F CB 0.195 39.211 39.000 0.026 0.000 1.001 113 F HN -0.186 nan 8.300 nan 0.000 0.479 114 E N -0.002 120.264 120.200 0.110 0.000 2.107 114 E HA -0.170 4.181 4.350 0.000 0.000 0.191 114 E C 2.209 178.775 176.600 -0.057 0.000 0.982 114 E CA 0.816 57.226 56.400 0.016 0.000 0.809 114 E CB -0.427 29.315 29.700 0.071 0.000 0.756 114 E HN 0.543 nan 8.360 nan 0.000 0.459 115 Q N 0.711 120.490 119.800 -0.034 0.000 2.050 115 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 115 Q C 1.894 177.838 176.000 -0.094 0.000 0.980 115 Q CA 0.970 56.744 55.803 -0.048 0.000 0.840 115 Q CB -0.319 28.406 28.738 -0.021 0.000 0.898 115 Q HN 0.282 nan 8.270 nan 0.000 0.424 116 D N 0.439 120.765 120.400 -0.124 0.000 2.106 116 D HA -0.142 4.498 4.640 0.000 0.000 0.191 116 D C 1.723 177.877 176.300 -0.244 0.000 0.997 116 D CA 1.598 55.493 54.000 -0.175 0.000 0.834 116 D CB 0.111 40.793 40.800 -0.198 0.000 0.956 116 D HN 0.211 nan 8.370 nan 0.000 0.448 117 A N 0.264 122.890 122.820 -0.324 0.000 1.930 117 A HA -0.142 4.178 4.320 0.000 0.000 0.217 117 A C 2.339 179.816 177.584 -0.178 0.000 1.175 117 A CA 2.358 54.219 52.037 -0.294 0.000 0.627 117 A CB -0.593 18.202 19.000 -0.341 0.000 0.815 117 A HN 0.376 nan 8.150 nan 0.000 0.443 118 S N -0.211 115.408 115.700 -0.134 0.000 2.436 118 S HA 0.187 4.657 4.470 0.000 0.000 0.228 118 S C 2.019 176.563 174.600 -0.093 0.000 1.014 118 S CA 1.081 59.226 58.200 -0.091 0.000 0.950 118 S CB -0.416 62.748 63.200 -0.061 0.000 0.784 118 S HN 0.783 nan 8.310 nan 0.000 0.504 119 A N 1.932 124.684 122.820 -0.113 0.000 1.898 119 A HA 0.164 4.484 4.320 0.000 0.000 0.216 119 A C 2.156 179.652 177.584 -0.147 0.000 1.181 119 A CA 1.300 53.269 52.037 -0.113 0.000 0.620 119 A CB -0.777 18.155 19.000 -0.113 0.000 0.819 119 A HN 0.558 nan 8.150 nan 0.000 0.442 120 I N -0.353 120.082 120.570 -0.225 0.000 2.226 120 I HA -0.213 3.957 4.170 0.000 0.000 0.245 120 I C 2.572 178.584 176.117 -0.175 0.000 1.100 120 I CA 1.702 62.808 61.300 -0.323 0.000 1.374 120 I CB -0.497 37.140 38.000 -0.605 0.000 1.057 120 I HN 0.236 nan 8.210 nan 0.000 0.413 121 T N 0.673 115.151 114.554 -0.128 0.000 2.720 121 T HA -0.218 4.132 4.350 0.000 0.000 0.268 121 T C 2.025 176.705 174.700 -0.034 0.000 1.037 121 T CA 1.589 63.649 62.100 -0.068 0.000 1.144 121 T CB -0.364 68.465 68.868 -0.066 0.000 0.864 121 T HN 0.493 nan 8.240 nan 0.000 0.444 122 A N 1.648 124.446 122.820 -0.037 0.000 1.930 122 A HA -0.111 4.209 4.320 0.000 0.000 0.217 122 A C 2.104 179.710 177.584 0.036 0.000 1.175 122 A CA 1.518 53.550 52.037 -0.008 0.000 0.627 122 A CB -0.507 18.482 19.000 -0.020 0.000 0.815 122 A HN 0.327 nan 8.150 nan 0.000 0.443 123 D N 0.218 120.643 120.400 0.042 0.000 2.117 123 D HA -0.103 4.537 4.640 0.000 0.000 0.197 123 D C 1.949 178.431 176.300 0.304 0.000 0.987 123 D CA 1.042 55.141 54.000 0.165 0.000 0.829 123 D CB -0.286 40.566 40.800 0.087 0.000 0.961 123 D HN 0.462 nan 8.370 nan 0.000 0.460 124 L N 0.655 121.976 121.223 0.164 0.000 2.109 124 L HA -0.045 4.295 4.340 0.000 0.000 0.207 124 L C 1.371 178.260 176.870 0.032 0.000 1.086 124 L CA 0.733 55.628 54.840 0.093 0.000 0.760 124 L CB -0.375 41.719 42.059 0.058 0.000 0.910 124 L HN 0.000 nan 8.230 nan 0.000 0.437 128 K N 0.280 120.607 120.400 -0.122 0.000 2.001 128 K HA -0.177 4.143 4.320 0.000 0.000 0.214 128 K C 1.843 178.384 176.600 -0.099 0.000 1.050 128 K CA 2.328 58.555 56.287 -0.100 0.000 0.934 128 K CB -0.390 32.075 32.500 -0.058 0.000 0.718 128 K HN 0.382 nan 8.250 nan 0.000 0.443 129 S N 0.530 116.190 115.700 -0.066 0.000 2.368 129 S HA -0.174 4.296 4.470 0.000 0.000 0.226 129 S C 1.836 176.379 174.600 -0.095 0.000 1.044 129 S CA 1.545 59.709 58.200 -0.059 0.000 1.062 129 S CB -0.346 62.839 63.200 -0.026 0.000 0.931 129 S HN 0.241 nan 8.310 nan 0.000 0.440 130 L N 1.115 122.267 121.223 -0.119 0.000 2.012 130 L HA -0.060 4.281 4.340 0.000 0.000 0.210 130 L C 2.183 178.864 176.870 -0.316 0.000 1.073 130 L CA 1.618 56.337 54.840 -0.201 0.000 0.748 130 L CB -1.104 40.822 42.059 -0.222 0.000 0.891 130 L HN 0.334 nan 8.230 nan 0.000 0.431 131 L N -1.230 119.786 121.223 -0.346 0.000 2.109 131 L HA -0.159 4.181 4.340 0.000 0.000 0.207 131 L C 2.126 178.874 176.870 -0.203 0.000 1.086 131 L CA 0.977 55.611 54.840 -0.343 0.000 0.760 131 L CB -0.363 41.518 42.059 -0.296 0.000 0.910 131 L HN 0.315 nan 8.230 nan 0.000 0.437 132 E N 0.068 120.180 120.200 -0.147 0.000 2.502 132 E HA 0.108 4.458 4.350 0.000 0.000 0.194 132 E C 0.735 177.285 176.600 -0.084 0.000 1.062 132 E CA -0.003 56.339 56.400 -0.097 0.000 0.867 132 E CB 0.254 29.911 29.700 -0.072 0.000 0.888 132 E HN 0.433 nan 8.360 nan 0.000 0.510 133 A N 0.000 122.760 122.820 -0.100 0.000 2.254 133 A HA 0.000 4.320 4.320 0.000 0.000 0.244 133 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 133 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486