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 1zhv_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRIKLKILN GSYGIARLSA SEAIPAWADG GGFVSITRTD DELSIVCLID DATA SEQUENCE RIPQDVRVDP GWSCFKFQGP FAFDETGIVL SVISPLSTNG IGIFVVSTFD DATA SEQUENCE GDHLLVRSND LEKTADLLAN AGHSLLLEHH HHHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 P HA 0.482 nan 4.420 nan 0.000 0.271 3 P C -0.591 176.768 177.300 0.098 0.000 1.216 3 P CA 0.009 63.156 63.100 0.078 0.000 0.776 3 P CB 0.409 32.175 31.700 0.110 0.000 0.881 4 R N 2.815 123.363 120.500 0.080 0.000 2.198 4 R HA 0.402 4.742 4.340 -0.000 0.000 0.339 4 R C -0.252 176.174 176.300 0.211 0.000 1.020 4 R CA -0.607 55.545 56.100 0.086 0.000 0.864 4 R CB 0.676 30.981 30.300 0.008 0.000 1.105 4 R HN 0.398 nan 8.270 nan 0.000 0.463 5 I N 2.829 123.653 120.570 0.423 0.000 2.498 5 I HA 0.265 4.435 4.170 -0.000 0.000 0.301 5 I C 0.236 176.368 176.117 0.025 0.000 0.984 5 I CA -0.934 60.444 61.300 0.130 0.000 1.204 5 I CB 1.668 39.565 38.000 -0.173 0.000 1.362 5 I HN 0.383 nan 8.210 nan 0.000 0.471 6 K N 5.441 125.841 120.400 -0.000 0.000 2.234 6 K HA 0.593 4.912 4.320 -0.000 0.000 0.277 6 K C -1.186 175.365 176.600 -0.083 0.000 1.038 6 K CA -0.464 55.810 56.287 -0.023 0.000 0.888 6 K CB 1.208 33.709 32.500 0.001 0.000 1.091 6 K HN 0.264 nan 8.250 nan 0.000 0.467 7 L N 3.041 124.203 121.223 -0.102 0.000 2.341 7 L HA 0.413 4.753 4.340 -0.000 0.000 0.278 7 L C -0.338 176.595 176.870 0.106 0.000 1.005 7 L CA -0.370 54.418 54.840 -0.086 0.000 0.818 7 L CB 1.507 43.401 42.059 -0.274 0.000 1.259 7 L HN 0.443 nan 8.230 nan 0.000 0.418 8 K N 4.000 124.484 120.400 0.139 0.000 2.307 8 K HA 0.504 4.824 4.320 -0.000 0.000 0.263 8 K C -0.647 175.996 176.600 0.071 0.000 0.973 8 K CA -0.601 55.757 56.287 0.118 0.000 0.846 8 K CB 1.356 33.894 32.500 0.063 0.000 1.100 8 K HN 0.615 nan 8.250 nan 0.000 0.438 9 I N 4.496 125.031 120.570 -0.058 0.000 2.696 9 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 9 I C -0.904 175.020 176.117 -0.321 0.000 1.129 9 I CA -0.543 60.439 61.300 -0.529 0.000 1.410 9 I CB 0.527 38.154 38.000 -0.621 0.000 1.399 9 I HN 0.578 nan 8.210 nan 0.000 0.579 10 L N 6.348 127.352 121.223 -0.366 0.000 2.334 10 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 10 L C -0.050 176.713 176.870 -0.178 0.000 1.020 10 L CA -0.315 54.450 54.840 -0.125 0.000 0.812 10 L CB 1.170 43.233 42.059 0.007 0.000 1.264 10 L HN 0.574 nan 8.230 nan 0.000 0.439 11 N N 0.698 119.411 118.700 0.023 0.000 2.467 11 N HA 0.603 5.343 4.740 -0.000 0.000 0.262 11 N C -0.138 175.476 175.510 0.173 0.000 1.234 11 N CA 1.063 54.196 53.050 0.138 0.000 0.952 11 N CB 0.900 39.574 38.487 0.311 0.000 1.158 11 N HN 0.862 nan 8.380 nan 0.000 0.463 12 G N 0.047 108.955 108.800 0.180 0.000 2.663 12 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 12 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 12 G C -0.943 173.984 174.900 0.045 0.000 1.246 12 G CA -0.278 44.857 45.100 0.058 0.000 0.795 12 G HN 0.710 nan 8.290 nan 0.000 0.627 13 S N 0.082 115.747 115.700 -0.058 0.000 2.442 13 S HA 0.786 5.256 4.470 -0.000 0.000 0.297 13 S C -0.359 174.155 174.600 -0.144 0.000 1.131 13 S CA -0.518 57.687 58.200 0.009 0.000 1.092 13 S CB 0.497 63.714 63.200 0.029 0.000 0.998 13 S HN 0.633 nan 8.310 nan 0.000 0.478 14 Y N 1.858 122.230 120.300 0.120 0.000 2.534 14 Y HA 0.724 5.274 4.550 -0.001 0.000 0.329 14 Y C 0.986 176.974 175.900 0.147 0.000 1.154 14 Y CA -0.317 57.853 58.100 0.117 0.000 1.192 14 Y CB 2.040 40.561 38.460 0.102 0.000 1.275 14 Y HN 0.823 nan 8.280 nan 0.000 0.491 15 G N 1.174 110.096 108.800 0.203 0.000 2.660 15 G HA2 0.610 4.570 3.960 -0.000 0.000 0.294 15 G HA3 0.610 4.570 3.960 -0.000 0.000 0.294 15 G C -1.963 172.905 174.900 -0.052 0.000 1.369 15 G CA -0.749 44.418 45.100 0.113 0.000 0.912 15 G HN 0.345 nan 8.290 nan 0.000 0.479 16 I N 1.645 122.121 120.570 -0.156 0.000 2.359 16 I HA 0.494 4.663 4.170 -0.000 0.000 0.284 16 I C 0.622 176.728 176.117 -0.018 0.000 1.018 16 I CA -1.082 60.094 61.300 -0.206 0.000 1.173 16 I CB 0.579 38.327 38.000 -0.420 0.000 1.326 16 I HN 0.557 nan 8.210 nan 0.000 0.462 17 A N 7.328 130.186 122.820 0.064 0.000 2.304 17 A HA 0.698 5.018 4.320 -0.000 0.000 0.301 17 A C 0.143 177.800 177.584 0.123 0.000 1.132 17 A CA -0.643 51.469 52.037 0.124 0.000 0.819 17 A CB 1.042 20.197 19.000 0.258 0.000 1.094 17 A HN 0.730 nan 8.150 nan 0.000 0.492 18 R N 2.040 122.607 120.500 0.112 0.000 2.439 18 R HA 0.589 4.929 4.340 -0.000 0.000 0.310 18 R C -1.758 174.603 176.300 0.101 0.000 0.955 18 R CA -0.464 55.693 56.100 0.095 0.000 0.853 18 R CB 0.645 30.990 30.300 0.075 0.000 1.171 18 R HN 0.631 nan 8.270 nan 0.000 0.449 19 L N 1.110 122.387 121.223 0.091 0.000 2.271 19 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 19 L C 0.241 177.140 176.870 0.049 0.000 1.013 19 L CA -0.384 54.505 54.840 0.082 0.000 0.820 19 L CB 1.653 43.759 42.059 0.079 0.000 1.352 19 L HN 0.526 nan 8.230 nan 0.000 0.443 20 S N -0.007 115.717 115.700 0.040 0.000 2.549 20 S HA 0.247 4.716 4.470 -0.000 0.000 0.286 20 S C 1.323 175.931 174.600 0.014 0.000 1.314 20 S CA 0.071 58.287 58.200 0.026 0.000 1.062 20 S CB 0.769 63.982 63.200 0.023 0.000 0.865 20 S HN 0.700 nan 8.310 nan 0.000 0.498 21 A N 4.319 127.145 122.820 0.011 0.000 2.032 21 A HA -0.054 4.266 4.320 -0.000 0.000 0.221 21 A C 2.141 179.723 177.584 -0.004 0.000 1.165 21 A CA 2.127 54.166 52.037 0.004 0.000 0.645 21 A CB -0.600 18.403 19.000 0.004 0.000 0.807 21 A HN 0.774 nan 8.150 nan 0.000 0.453 22 S N -1.201 114.497 115.700 -0.003 0.000 2.540 22 S HA 0.132 4.602 4.470 -0.000 0.000 0.218 22 S C 0.535 175.128 174.600 -0.012 0.000 0.977 22 S CA -0.397 57.798 58.200 -0.008 0.000 0.918 22 S CB 0.063 63.260 63.200 -0.005 0.000 0.806 22 S HN 0.718 nan 8.310 nan 0.000 0.496 23 E N 1.727 121.921 120.200 -0.011 0.000 2.398 23 E HA 0.396 4.745 4.350 -0.000 0.000 0.263 23 E C 0.179 176.756 176.600 -0.038 0.000 1.046 23 E CA -0.363 56.027 56.400 -0.016 0.000 0.908 23 E CB 0.586 30.284 29.700 -0.004 0.000 0.963 23 E HN 0.338 nan 8.360 nan 0.000 0.431 24 A N 4.240 127.034 122.820 -0.044 0.000 2.366 24 A HA 0.196 4.516 4.320 -0.000 0.000 0.249 24 A C 0.176 177.695 177.584 -0.108 0.000 1.084 24 A CA -0.326 51.672 52.037 -0.066 0.000 0.794 24 A CB 0.192 19.157 19.000 -0.057 0.000 1.034 24 A HN 0.695 nan 8.150 nan 0.000 0.491 25 I N 3.021 123.512 120.570 -0.132 0.000 2.587 25 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 25 I C -1.413 174.540 176.117 -0.273 0.000 1.134 25 I CA -0.971 60.204 61.300 -0.207 0.000 1.410 25 I CB 0.361 38.251 38.000 -0.184 0.000 1.392 25 I HN 0.548 nan 8.210 nan 0.000 0.545 26 P HA 0.064 nan 4.420 nan 0.000 0.272 26 P C 0.255 177.240 177.300 -0.526 0.000 1.223 26 P CA -0.351 62.413 63.100 -0.560 0.000 0.784 26 P CB 1.102 32.157 31.700 -1.074 0.000 0.923 27 A N 2.783 125.432 122.820 -0.285 0.000 2.067 27 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 27 A C 1.799 179.339 177.584 -0.073 0.000 1.158 27 A CA 0.871 52.829 52.037 -0.131 0.000 0.661 27 A CB -1.258 17.733 19.000 -0.015 0.000 0.801 27 A HN 0.837 nan 8.150 nan 0.000 0.452 28 W N -1.770 119.521 121.300 -0.014 0.000 3.047 28 W HA 0.411 5.071 4.660 0.000 0.000 0.250 28 W C 1.547 178.055 176.519 -0.018 0.000 1.314 28 W CA 0.397 57.733 57.345 -0.015 0.000 1.540 28 W CB -0.733 28.718 29.460 -0.014 0.000 1.127 28 W HN 0.330 nan 8.180 nan 0.000 0.679 29 A N 1.355 123.941 122.820 -0.391 0.000 1.841 29 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 29 A C 0.869 178.407 177.584 -0.077 0.000 1.195 29 A CA 1.580 53.427 52.037 -0.317 0.000 0.611 29 A CB -0.950 17.720 19.000 -0.550 0.000 0.835 29 A HN 0.097 nan 8.150 nan 0.000 0.443 30 D N -0.855 119.482 120.400 -0.104 0.000 2.308 30 D HA 0.503 5.142 4.640 -0.000 0.000 0.251 30 D C 0.227 176.523 176.300 -0.007 0.000 1.127 30 D CA 1.204 55.169 54.000 -0.059 0.000 0.876 30 D CB 1.103 41.856 40.800 -0.078 0.000 1.176 30 D HN 0.390 nan 8.370 nan 0.000 0.446 31 G N 1.462 110.268 108.800 0.011 0.000 2.510 31 G HA2 0.501 4.461 3.960 -0.000 0.000 0.277 31 G HA3 0.501 4.461 3.960 -0.000 0.000 0.277 31 G C -0.189 174.734 174.900 0.037 0.000 1.223 31 G CA -0.154 44.965 45.100 0.031 0.000 0.887 31 G HN 0.581 nan 8.290 nan 0.000 0.485 32 G N -1.235 107.595 108.800 0.051 0.000 2.572 32 G HA2 0.689 4.649 3.960 -0.000 0.000 0.261 32 G HA3 0.689 4.649 3.960 -0.000 0.000 0.261 32 G C 0.839 175.802 174.900 0.104 0.000 1.197 32 G CA 1.039 46.179 45.100 0.067 0.000 0.870 32 G HN 2.202 nan 8.290 nan 0.000 0.548 33 G N -0.673 108.214 108.800 0.145 0.000 2.632 33 G HA2 0.077 4.037 3.960 -0.000 0.000 0.224 33 G HA3 0.077 4.037 3.960 -0.000 0.000 0.224 33 G C -0.250 174.819 174.900 0.282 0.000 1.341 33 G CA -0.047 45.207 45.100 0.257 0.000 0.880 33 G HN 1.408 nan 8.290 nan 0.000 0.566 34 F N 0.580 120.685 119.950 0.257 0.000 2.427 34 F HA 0.608 5.135 4.527 -0.000 0.000 0.352 34 F C 0.430 176.297 175.800 0.112 0.000 1.100 34 F CA -0.383 57.640 58.000 0.038 0.000 1.191 34 F CB 1.222 40.070 39.000 -0.253 0.000 1.128 34 F HN 0.430 nan 8.300 nan 0.000 0.533 35 V N 5.091 124.588 119.914 -0.694 0.000 2.577 35 V HA 0.427 4.546 4.120 -0.000 0.000 0.303 35 V C -0.835 174.832 176.094 -0.712 0.000 1.042 35 V CA -0.737 61.276 62.300 -0.478 0.000 0.872 35 V CB 1.673 33.366 31.823 -0.217 0.000 0.998 35 V HN 0.772 nan 8.190 nan 0.000 0.423 36 S N 5.484 120.911 115.700 -0.455 0.000 2.779 36 S HA 0.690 5.159 4.470 -0.000 0.000 0.293 36 S C -0.946 173.588 174.600 -0.111 0.000 1.150 36 S CA -0.387 57.639 58.200 -0.289 0.000 1.057 36 S CB 0.512 63.625 63.200 -0.145 0.000 1.021 36 S HN 0.563 nan 8.310 nan 0.000 0.485 37 I N 4.475 124.979 120.570 -0.110 0.000 2.328 37 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 37 I C -0.220 175.866 176.117 -0.052 0.000 1.012 37 I CA -0.214 61.038 61.300 -0.081 0.000 1.195 37 I CB 1.868 39.800 38.000 -0.115 0.000 1.350 37 I HN 0.419 nan 8.210 nan 0.000 0.464 38 T N 6.099 120.641 114.554 -0.021 0.000 2.809 38 T HA 0.411 4.761 4.350 -0.000 0.000 0.284 38 T C -0.357 174.336 174.700 -0.013 0.000 0.992 38 T CA -0.637 61.455 62.100 -0.013 0.000 0.957 38 T CB 1.524 70.395 68.868 0.006 0.000 0.942 38 T HN 0.463 nan 8.240 nan 0.000 0.439 39 R N 2.445 122.932 120.500 -0.021 0.000 2.393 39 R HA 0.662 5.001 4.340 -0.000 0.000 0.310 39 R C 0.053 176.344 176.300 -0.014 0.000 0.968 39 R CA -0.390 55.699 56.100 -0.018 0.000 0.867 39 R CB 0.921 31.206 30.300 -0.026 0.000 1.124 39 R HN 0.839 nan 8.270 nan 0.000 0.450 40 T N -1.379 113.170 114.554 -0.009 0.000 2.773 40 T HA 0.148 4.498 4.350 -0.000 0.000 0.278 40 T C 0.749 175.445 174.700 -0.006 0.000 1.011 40 T CA -0.593 61.502 62.100 -0.009 0.000 1.014 40 T CB 1.209 70.073 68.868 -0.007 0.000 1.293 40 T HN 0.610 nan 8.240 nan 0.000 0.554 41 D N -0.625 119.772 120.400 -0.006 0.000 2.371 41 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 41 D C 0.364 176.664 176.300 -0.000 0.000 0.986 41 D CA 0.620 54.618 54.000 -0.004 0.000 0.899 41 D CB -0.167 40.630 40.800 -0.004 0.000 0.902 41 D HN 0.525 nan 8.370 nan 0.000 0.530 42 D N -0.467 119.934 120.400 0.002 0.000 2.502 42 D HA 0.101 4.741 4.640 -0.000 0.000 0.232 42 D C 0.479 176.786 176.300 0.012 0.000 1.137 42 D CA 0.058 54.062 54.000 0.007 0.000 0.827 42 D CB 1.172 41.977 40.800 0.008 0.000 1.141 42 D HN 0.621 nan 8.370 nan 0.000 0.517 43 E N -0.103 120.104 120.200 0.011 0.000 2.437 43 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 43 E C -1.684 174.924 176.600 0.012 0.000 1.044 43 E CA -0.979 55.431 56.400 0.017 0.000 0.826 43 E CB 1.773 31.489 29.700 0.027 0.000 1.358 43 E HN -0.109 nan 8.360 nan 0.000 0.459 44 L N 1.656 122.889 121.223 0.017 0.000 2.388 44 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 44 L C -1.257 175.628 176.870 0.025 0.000 0.995 44 L CA -0.178 54.665 54.840 0.005 0.000 0.864 44 L CB 1.554 43.607 42.059 -0.010 0.000 1.216 44 L HN 0.587 nan 8.230 nan 0.000 0.430 45 S N 5.691 121.410 115.700 0.031 0.000 2.489 45 S HA 0.784 5.254 4.470 -0.000 0.000 0.291 45 S C -0.513 174.117 174.600 0.050 0.000 1.151 45 S CA -0.502 57.734 58.200 0.061 0.000 1.082 45 S CB 0.491 63.744 63.200 0.088 0.000 1.019 45 S HN 0.543 nan 8.310 nan 0.000 0.492 46 I N 4.693 125.307 120.570 0.073 0.000 2.478 46 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 46 I C -1.019 175.150 176.117 0.087 0.000 1.042 46 I CA -0.861 60.477 61.300 0.064 0.000 1.067 46 I CB 2.137 40.174 38.000 0.062 0.000 1.233 46 I HN 0.298 nan 8.210 nan 0.000 0.431 47 V N 5.846 125.792 119.914 0.054 0.000 2.398 47 V HA 0.607 4.727 4.120 -0.000 0.000 0.286 47 V C -0.007 176.190 176.094 0.172 0.000 1.026 47 V CA -0.320 62.017 62.300 0.063 0.000 0.868 47 V CB 1.216 33.066 31.823 0.045 0.000 0.982 47 V HN 1.023 nan 8.190 nan 0.000 0.443 48 C N 3.340 122.814 119.300 0.290 0.000 3.249 48 C HA 0.599 5.058 4.460 -0.000 0.000 0.350 48 C C -0.657 174.435 174.990 0.170 0.000 1.431 48 C CA -1.343 57.871 59.018 0.326 0.000 1.209 48 C CB 0.633 28.509 27.740 0.228 0.000 1.546 48 C HN 0.723 nan 8.230 nan 0.000 0.450 49 L N 2.120 123.282 121.223 -0.101 0.000 2.559 49 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 49 L C 1.728 178.502 176.870 -0.160 0.000 1.205 49 L CA 0.089 54.695 54.840 -0.390 0.000 0.907 49 L CB 0.360 42.238 42.059 -0.302 0.000 1.153 49 L HN 0.687 nan 8.230 nan 0.000 0.490 50 I N 1.684 122.158 120.570 -0.160 0.000 2.315 50 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 50 I C 1.700 177.749 176.117 -0.114 0.000 1.125 50 I CA 1.075 62.319 61.300 -0.092 0.000 1.392 50 I CB -0.293 37.674 38.000 -0.054 0.000 1.065 50 I HN 0.738 nan 8.210 nan 0.000 0.424 51 D N 0.938 121.271 120.400 -0.112 0.000 2.190 51 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 51 D C 2.119 178.356 176.300 -0.105 0.000 0.992 51 D CA 1.212 55.153 54.000 -0.098 0.000 0.854 51 D CB -0.251 40.500 40.800 -0.082 0.000 0.936 51 D HN 0.457 nan 8.370 nan 0.000 0.462 52 R N -0.032 120.413 120.500 -0.090 0.000 2.297 52 R HA 0.201 4.541 4.340 -0.000 0.000 0.197 52 R C 0.692 176.789 176.300 -0.340 0.000 0.943 52 R CA -0.030 56.026 56.100 -0.073 0.000 1.038 52 R CB 0.569 30.937 30.300 0.114 0.000 0.957 52 R HN 0.182 nan 8.270 nan 0.000 0.484 53 I N 3.287 123.602 120.570 -0.427 0.000 2.379 53 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 53 I C -2.051 173.686 176.117 -0.634 0.000 1.063 53 I CA -2.069 58.756 61.300 -0.793 0.000 1.351 53 I CB 0.771 38.508 38.000 -0.439 0.000 1.410 53 I HN -0.268 nan 8.210 nan 0.000 0.505 54 P HA 0.042 nan 4.420 nan 0.000 0.271 54 P C 0.158 177.296 177.300 -0.271 0.000 1.233 54 P CA -0.374 62.456 63.100 -0.450 0.000 0.789 54 P CB 0.514 31.951 31.700 -0.438 0.000 0.951 55 Q N 1.003 120.704 119.800 -0.166 0.000 2.472 55 Q HA -0.076 4.263 4.340 -0.000 0.000 0.208 55 Q C 0.683 176.640 176.000 -0.071 0.000 0.958 55 Q CA 1.044 56.785 55.803 -0.104 0.000 0.932 55 Q CB -0.295 28.398 28.738 -0.075 0.000 1.007 55 Q HN 0.595 nan 8.270 nan 0.000 0.508 56 D N -0.852 119.507 120.400 -0.069 0.000 2.342 56 D HA 0.037 4.676 4.640 -0.000 0.000 0.221 56 D C 0.070 176.365 176.300 -0.009 0.000 1.101 56 D CA -0.129 53.855 54.000 -0.027 0.000 0.837 56 D CB 0.250 41.045 40.800 -0.008 0.000 0.938 56 D HN -0.174 nan 8.370 nan 0.000 0.508 57 V N 0.838 120.731 119.914 -0.035 0.000 2.555 57 V HA 0.322 4.441 4.120 -0.000 0.000 0.302 57 V C 0.546 176.643 176.094 0.004 0.000 1.038 57 V CA -1.049 61.255 62.300 0.006 0.000 0.887 57 V CB 2.052 33.882 31.823 0.012 0.000 0.991 57 V HN -0.030 nan 8.190 nan 0.000 0.434 58 R N 2.019 122.541 120.500 0.037 0.000 2.570 58 R HA 0.500 4.839 4.340 -0.000 0.000 0.277 58 R C -0.679 175.648 176.300 0.044 0.000 1.039 58 R CA 0.078 56.201 56.100 0.038 0.000 1.065 58 R CB 1.119 31.449 30.300 0.049 0.000 0.964 58 R HN 0.466 nan 8.270 nan 0.000 0.428 59 V N 2.243 122.181 119.914 0.041 0.000 3.048 59 V HA 0.147 4.267 4.120 -0.000 0.000 0.303 59 V C -1.624 174.520 176.094 0.083 0.000 1.214 59 V CA -0.796 61.534 62.300 0.050 0.000 0.984 59 V CB 2.468 34.300 31.823 0.016 0.000 1.054 59 V HN 0.747 nan 8.190 nan 0.000 0.430 60 D N 6.768 127.238 120.400 0.117 0.000 2.477 60 D HA 0.482 5.122 4.640 -0.000 0.000 0.239 60 D C -2.586 173.910 176.300 0.328 0.000 1.102 60 D CA -1.582 52.553 54.000 0.226 0.000 0.901 60 D CB 1.958 42.917 40.800 0.264 0.000 1.026 60 D HN 0.448 nan 8.370 nan 0.000 0.515 61 P HA 0.376 nan 4.420 nan 0.000 0.287 61 P C 0.224 177.676 177.300 0.254 0.000 1.296 61 P CA -0.191 63.068 63.100 0.264 0.000 0.811 61 P CB 0.958 32.727 31.700 0.114 0.000 1.211 62 G N -1.064 107.854 108.800 0.196 0.000 2.370 62 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.268 62 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.268 62 G C -1.080 173.769 174.900 -0.085 0.000 1.122 62 G CA -0.561 44.556 45.100 0.029 0.000 0.963 62 G HN 0.327 nan 8.290 nan 0.000 0.500 63 W N -0.273 121.061 121.300 0.058 0.000 2.781 63 W HA 0.761 5.421 4.660 0.001 0.000 0.345 63 W C 0.350 176.937 176.519 0.113 0.000 1.085 63 W CA -0.757 56.628 57.345 0.067 0.000 1.198 63 W CB 1.987 31.462 29.460 0.025 0.000 1.423 63 W HN 0.249 nan 8.180 nan 0.000 0.532 64 S N 1.083 116.964 115.700 0.303 0.000 2.503 64 S HA 0.571 5.041 4.470 -0.000 0.000 0.301 64 S C -1.209 173.433 174.600 0.069 0.000 1.087 64 S CA -0.645 57.644 58.200 0.148 0.000 1.042 64 S CB 1.669 64.888 63.200 0.033 0.000 1.043 64 S HN 0.531 nan 8.310 nan 0.000 0.489 65 C N 3.338 122.544 119.300 -0.156 0.000 2.456 65 C HA 0.840 5.299 4.460 -0.000 0.000 0.325 65 C C -1.421 173.358 174.990 -0.352 0.000 1.217 65 C CA -0.726 58.130 59.018 -0.271 0.000 1.687 65 C CB -0.518 26.828 27.740 -0.656 0.000 2.270 65 C HN 0.778 nan 8.230 nan 0.000 0.499 66 F N 3.374 123.265 119.950 -0.098 0.000 2.551 66 F HA 0.531 5.058 4.527 -0.001 0.000 0.316 66 F C 0.075 175.799 175.800 -0.127 0.000 1.089 66 F CA -0.565 57.386 58.000 -0.081 0.000 0.915 66 F CB 1.525 40.479 39.000 -0.076 0.000 1.186 66 F HN 0.476 nan 8.300 nan 0.000 0.456 67 K N 2.650 123.043 120.400 -0.012 0.000 2.206 67 K HA 0.481 4.801 4.320 -0.000 0.000 0.264 67 K C -1.386 175.241 176.600 0.046 0.000 0.967 67 K CA -0.556 55.532 56.287 -0.332 0.000 0.844 67 K CB 0.761 33.068 32.500 -0.321 0.000 1.099 67 K HN 0.405 nan 8.250 nan 0.000 0.441 68 F N 3.342 123.206 119.950 -0.144 0.000 2.472 68 F HA 0.153 4.680 4.527 -0.000 0.000 0.364 68 F C 0.904 176.810 175.800 0.176 0.000 1.090 68 F CA 0.056 58.109 58.000 0.088 0.000 1.188 68 F CB 0.934 40.027 39.000 0.155 0.000 1.105 68 F HN 0.455 nan 8.300 nan 0.000 0.536 69 Q N 1.391 121.316 119.800 0.208 0.000 2.212 69 Q HA 0.577 4.917 4.340 -0.000 0.000 0.238 69 Q C 0.629 176.476 176.000 -0.255 0.000 0.955 69 Q CA -0.301 55.510 55.803 0.014 0.000 0.906 69 Q CB 1.445 30.181 28.738 -0.002 0.000 1.215 69 Q HN 0.922 nan 8.270 nan 0.000 0.478 70 G N 1.297 109.949 108.800 -0.248 0.000 2.791 70 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 70 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 70 G C -2.485 172.042 174.900 -0.623 0.000 1.380 70 G CA -1.121 43.786 45.100 -0.322 0.000 0.904 70 G HN 0.447 nan 8.290 nan 0.000 0.563 71 P HA 0.365 nan 4.420 nan 0.000 0.268 71 P C -0.219 176.807 177.300 -0.455 0.000 1.208 71 P CA 0.128 63.031 63.100 -0.328 0.000 0.777 71 P CB 0.146 31.770 31.700 -0.128 0.000 0.875 72 F N 0.799 120.769 119.950 0.033 0.000 2.389 72 F HA 0.443 4.970 4.527 -0.001 0.000 0.327 72 F C 0.536 176.346 175.800 0.017 0.000 1.204 72 F CA -0.765 57.253 58.000 0.030 0.000 1.209 72 F CB -0.120 38.895 39.000 0.026 0.000 1.460 72 F HN 0.162 nan 8.300 nan 0.000 0.537 73 A N 2.289 125.195 122.820 0.143 0.000 2.415 73 A HA 0.712 5.031 4.320 -0.000 0.000 0.309 73 A C -0.265 177.380 177.584 0.101 0.000 1.356 73 A CA -0.062 52.033 52.037 0.096 0.000 0.998 73 A CB -0.982 18.051 19.000 0.054 0.000 1.145 73 A HN 0.482 nan 8.150 nan 0.000 0.545 74 F N -0.723 119.283 119.950 0.095 0.000 2.661 74 F HA 0.777 5.303 4.527 -0.000 0.000 0.347 74 F C 0.213 176.038 175.800 0.042 0.000 1.086 74 F CA -0.658 57.386 58.000 0.073 0.000 1.016 74 F CB 0.856 39.902 39.000 0.076 0.000 1.368 74 F HN 0.741 nan 8.300 nan 0.000 0.505 75 D N -0.395 120.023 120.400 0.031 0.000 2.513 75 D HA 0.648 5.288 4.640 -0.000 0.000 0.295 75 D C 0.070 176.377 176.300 0.011 0.000 1.202 75 D CA 0.706 54.717 54.000 0.019 0.000 0.849 75 D CB -0.132 40.678 40.800 0.018 0.000 1.116 75 D HN 2.415 nan 8.370 nan 0.000 0.502 76 E N -0.978 119.225 120.200 0.004 0.000 2.389 76 E HA 0.160 4.510 4.350 -0.000 0.000 0.243 76 E C 0.496 177.095 176.600 -0.002 0.000 1.154 76 E CA 1.632 58.030 56.400 -0.004 0.000 0.723 76 E CB -2.701 26.997 29.700 -0.004 0.000 1.261 76 E HN 2.118 nan 8.360 nan 0.000 0.390 77 T N -0.877 113.678 114.554 0.002 0.000 2.888 77 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 77 T C 0.832 175.531 174.700 -0.001 0.000 1.017 77 T CA 0.001 62.105 62.100 0.008 0.000 1.022 77 T CB 1.622 70.504 68.868 0.024 0.000 1.013 77 T HN 1.505 nan 8.240 nan 0.000 0.465 78 G N 1.961 110.763 108.800 0.003 0.000 2.621 78 G HA2 0.454 4.414 3.960 -0.000 0.000 0.306 78 G HA3 0.454 4.414 3.960 -0.000 0.000 0.306 78 G C 1.005 175.914 174.900 0.015 0.000 0.893 78 G CA -0.334 44.763 45.100 -0.004 0.000 1.486 78 G HN 0.796 nan 8.290 nan 0.000 0.477 79 I N 2.186 122.751 120.570 -0.008 0.000 2.142 79 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 79 I C 2.589 178.772 176.117 0.111 0.000 1.078 79 I CA 0.843 62.162 61.300 0.032 0.000 1.343 79 I CB -0.074 37.871 38.000 -0.092 0.000 1.046 79 I HN 0.312 nan 8.210 nan 0.000 0.405 80 V N 0.682 120.610 119.914 0.024 0.000 2.358 80 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 80 V C 2.392 178.529 176.094 0.072 0.000 1.047 80 V CA 1.629 63.964 62.300 0.058 0.000 1.035 80 V CB -0.559 31.200 31.823 -0.107 0.000 0.658 80 V HN 0.368 nan 8.190 nan 0.000 0.452 81 L N 1.344 122.584 121.223 0.029 0.000 2.013 81 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 81 L C 2.729 179.633 176.870 0.057 0.000 1.073 81 L CA 2.677 57.535 54.840 0.031 0.000 0.753 81 L CB -0.850 41.218 42.059 0.015 0.000 0.890 81 L HN 0.514 nan 8.230 nan 0.000 0.432 82 S N -1.987 113.762 115.700 0.081 0.000 2.419 82 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 82 S C 1.790 176.498 174.600 0.181 0.000 1.019 82 S CA 1.444 59.729 58.200 0.142 0.000 0.982 82 S CB -0.966 62.355 63.200 0.201 0.000 0.789 82 S HN 0.288 nan 8.310 nan 0.000 0.490 83 V N 2.488 122.411 119.914 0.016 0.000 2.426 83 V HA 0.100 4.220 4.120 -0.000 0.000 0.242 83 V C 2.415 178.488 176.094 -0.034 0.000 1.036 83 V CA 1.273 63.476 62.300 -0.160 0.000 1.044 83 V CB -0.535 31.098 31.823 -0.317 0.000 0.688 83 V HN 0.737 nan 8.190 nan 0.000 0.462 84 I N -1.888 118.701 120.570 0.030 0.000 2.761 84 I HA -0.045 4.124 4.170 -0.000 0.000 0.261 84 I C 2.434 178.568 176.117 0.029 0.000 1.198 84 I CA 1.499 62.819 61.300 0.033 0.000 1.482 84 I CB -0.442 37.586 38.000 0.046 0.000 1.100 84 I HN 0.215 nan 8.210 nan 0.000 0.445 85 S N 2.483 118.204 115.700 0.034 0.000 2.353 85 S HA -0.046 4.424 4.470 -0.000 0.000 0.222 85 S C 0.083 174.698 174.600 0.024 0.000 1.035 85 S CA 2.058 60.276 58.200 0.029 0.000 1.025 85 S CB -1.252 61.967 63.200 0.032 0.000 0.902 85 S HN 0.432 nan 8.310 nan 0.000 0.440 86 P HA -0.026 nan 4.420 nan 0.000 0.222 86 P C 1.371 178.676 177.300 0.009 0.000 1.147 86 P CA 0.891 64.002 63.100 0.018 0.000 0.790 86 P CB -0.136 31.581 31.700 0.028 0.000 0.780 87 L N -0.696 120.532 121.223 0.008 0.000 2.084 87 L HA -0.028 4.312 4.340 -0.000 0.000 0.202 87 L C 2.671 179.552 176.870 0.018 0.000 1.074 87 L CA 1.265 56.108 54.840 0.006 0.000 0.757 87 L CB -1.251 40.810 42.059 0.004 0.000 0.918 87 L HN -0.079 nan 8.230 nan 0.000 0.444 88 S N -0.212 115.503 115.700 0.025 0.000 2.382 88 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 88 S C 1.978 176.590 174.600 0.020 0.000 1.027 88 S CA 1.878 60.094 58.200 0.028 0.000 0.991 88 S CB -0.427 62.791 63.200 0.029 0.000 0.823 88 S HN 0.628 nan 8.310 nan 0.000 0.469 89 T N -0.186 114.377 114.554 0.015 0.000 3.072 89 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 89 T C 0.846 175.551 174.700 0.008 0.000 1.127 89 T CA 0.630 62.736 62.100 0.011 0.000 1.107 89 T CB -0.149 68.724 68.868 0.008 0.000 0.910 89 T HN 0.181 nan 8.240 nan 0.000 0.513 90 N N 0.894 119.599 118.700 0.008 0.000 2.401 90 N HA 0.300 5.040 4.740 -0.000 0.000 0.264 90 N C 1.078 176.591 175.510 0.005 0.000 1.238 90 N CA 0.445 53.498 53.050 0.004 0.000 0.889 90 N CB 0.847 39.335 38.487 0.000 0.000 1.196 90 N HN 0.609 nan 8.380 nan 0.000 0.511 91 G N 1.108 109.914 108.800 0.010 0.000 2.153 91 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 91 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 91 G C 0.034 174.941 174.900 0.012 0.000 0.994 91 G CA -0.066 45.040 45.100 0.011 0.000 0.698 91 G HN 0.389 nan 8.290 nan 0.000 0.521 92 I N 1.597 122.177 120.570 0.017 0.000 2.312 92 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 92 I C 1.247 177.396 176.117 0.054 0.000 1.008 92 I CA -0.462 60.850 61.300 0.021 0.000 1.226 92 I CB 1.388 39.396 38.000 0.014 0.000 1.371 92 I HN 0.122 nan 8.210 nan 0.000 0.468 93 G N 6.744 115.585 108.800 0.068 0.000 2.441 93 G HA2 0.478 4.438 3.960 -0.000 0.000 0.243 93 G HA3 0.478 4.438 3.960 -0.000 0.000 0.243 93 G C -0.496 174.542 174.900 0.231 0.000 1.281 93 G CA -0.182 45.006 45.100 0.146 0.000 0.854 93 G HN 0.621 nan 8.290 nan 0.000 0.560 94 I N -1.067 119.656 120.570 0.255 0.000 2.740 94 I HA 0.846 5.016 4.170 -0.000 0.000 0.303 94 I C -1.329 174.985 176.117 0.329 0.000 1.044 94 I CA -1.747 59.726 61.300 0.289 0.000 1.064 94 I CB 2.399 40.495 38.000 0.160 0.000 1.249 94 I HN 0.310 nan 8.210 nan 0.000 0.433 95 F N 5.124 125.170 119.950 0.159 0.000 2.612 95 F HA 0.760 5.286 4.527 -0.000 0.000 0.332 95 F C -1.387 174.422 175.800 0.014 0.000 1.167 95 F CA -0.642 57.367 58.000 0.014 0.000 0.970 95 F CB 1.642 40.523 39.000 -0.198 0.000 1.234 95 F HN 0.382 nan 8.300 nan 0.000 0.453 96 V N 6.287 126.132 119.914 -0.115 0.000 2.513 96 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 96 V C -0.780 175.268 176.094 -0.077 0.000 1.035 96 V CA -0.837 61.437 62.300 -0.043 0.000 0.889 96 V CB 1.766 33.536 31.823 -0.088 0.000 0.988 96 V HN 0.486 nan 8.190 nan 0.000 0.440 97 V N 3.685 123.630 119.914 0.051 0.000 2.357 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 97 V C 0.189 176.322 176.094 0.064 0.000 1.015 97 V CA -0.297 62.069 62.300 0.109 0.000 0.827 97 V CB 1.587 33.632 31.823 0.369 0.000 1.018 97 V HN 0.907 nan 8.190 nan 0.000 0.432 98 S N 3.436 119.120 115.700 -0.027 0.000 2.592 98 S HA 0.687 5.157 4.470 -0.000 0.000 0.271 98 S C 0.471 175.088 174.600 0.027 0.000 1.326 98 S CA -0.329 57.834 58.200 -0.062 0.000 1.024 98 S CB 1.399 64.531 63.200 -0.113 0.000 0.921 98 S HN 0.969 nan 8.310 nan 0.000 0.527 99 T N -1.010 113.575 114.554 0.053 0.000 2.838 99 T HA 0.497 4.846 4.350 -0.000 0.000 0.292 99 T C 0.589 175.370 174.700 0.134 0.000 1.113 99 T CA -0.803 61.371 62.100 0.123 0.000 1.008 99 T CB 0.405 69.391 68.868 0.197 0.000 1.259 99 T HN 0.304 nan 8.240 nan 0.000 0.520 100 F N 1.432 121.405 119.950 0.038 0.000 2.065 100 F HA -0.117 4.409 4.527 -0.000 0.000 0.298 100 F C 1.770 177.610 175.800 0.066 0.000 1.112 100 F CA 2.220 60.242 58.000 0.037 0.000 1.212 100 F CB -0.431 38.590 39.000 0.034 0.000 0.975 100 F HN 0.607 nan 8.300 nan 0.000 0.476 101 D N -0.389 120.234 120.400 0.373 0.000 2.144 101 D HA 0.116 4.756 4.640 -0.000 0.000 0.200 101 D C 1.566 178.021 176.300 0.257 0.000 0.978 101 D CA 1.587 55.769 54.000 0.303 0.000 0.833 101 D CB -0.221 40.771 40.800 0.319 0.000 0.961 101 D HN 0.511 nan 8.370 nan 0.000 0.470 102 G N -1.104 107.806 108.800 0.182 0.000 2.927 102 G HA2 0.273 4.233 3.960 -0.000 0.000 0.111 102 G HA3 0.273 4.233 3.960 -0.000 0.000 0.111 102 G C -1.667 173.165 174.900 -0.114 0.000 1.198 102 G CA -0.429 44.707 45.100 0.060 0.000 1.382 102 G HN 0.170 nan 8.290 nan 0.000 0.663 103 D N -0.821 119.466 120.400 -0.189 0.000 2.609 103 D HA 0.619 5.259 4.640 -0.000 0.000 0.239 103 D C -1.351 174.826 176.300 -0.206 0.000 1.229 103 D CA -0.578 53.199 54.000 -0.373 0.000 0.808 103 D CB 1.968 42.111 40.800 -1.095 0.000 1.448 103 D HN 0.382 nan 8.370 nan 0.000 0.433 104 H N 0.095 119.084 119.070 -0.136 0.000 2.690 104 H HA 0.670 5.226 4.556 -0.000 0.000 0.368 104 H C -1.332 173.999 175.328 0.004 0.000 1.150 104 H CA -0.908 55.117 56.048 -0.037 0.000 1.174 104 H CB 2.611 32.179 29.762 -0.324 0.000 1.684 104 H HN 0.256 nan 8.280 nan 0.000 0.538 105 L N 3.019 124.384 121.223 0.237 0.000 2.410 105 L HA 0.443 4.783 4.340 -0.000 0.000 0.270 105 L C -1.911 175.103 176.870 0.241 0.000 0.983 105 L CA -0.514 54.486 54.840 0.266 0.000 0.822 105 L CB 1.437 43.712 42.059 0.359 0.000 1.285 105 L HN 0.376 nan 8.230 nan 0.000 0.409 106 L N 5.562 126.948 121.223 0.270 0.000 2.362 106 L HA 0.891 5.231 4.340 -0.000 0.000 0.271 106 L C -0.551 176.651 176.870 0.553 0.000 1.002 106 L CA -0.640 54.392 54.840 0.321 0.000 0.818 106 L CB 2.153 44.282 42.059 0.117 0.000 1.298 106 L HN 0.551 nan 8.230 nan 0.000 0.420 107 V N -0.731 119.510 119.914 0.545 0.000 3.078 107 V HA 0.650 4.769 4.120 -0.000 0.000 0.311 107 V C -0.241 175.896 176.094 0.071 0.000 1.138 107 V CA -1.268 61.251 62.300 0.366 0.000 1.007 107 V CB 1.849 33.791 31.823 0.199 0.000 1.045 107 V HN 0.653 nan 8.190 nan 0.000 0.432 108 R N 1.242 121.460 120.500 -0.471 0.000 2.623 108 R HA 0.250 4.590 4.340 -0.000 0.000 0.271 108 R C 1.335 177.485 176.300 -0.251 0.000 1.043 108 R CA 0.417 56.092 56.100 -0.708 0.000 1.083 108 R CB 0.711 30.574 30.300 -0.729 0.000 0.974 108 R HN 0.902 nan 8.270 nan 0.000 0.436 109 S N 2.091 117.680 115.700 -0.186 0.000 2.400 109 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 109 S C 1.434 175.996 174.600 -0.062 0.000 1.025 109 S CA 1.738 59.901 58.200 -0.062 0.000 0.993 109 S CB -0.237 62.945 63.200 -0.030 0.000 0.808 109 S HN 0.709 nan 8.310 nan 0.000 0.478 110 N N 1.394 120.033 118.700 -0.103 0.000 2.512 110 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 110 N C 0.287 175.762 175.510 -0.058 0.000 1.073 110 N CA 0.845 53.851 53.050 -0.073 0.000 0.911 110 N CB -0.341 38.095 38.487 -0.085 0.000 0.964 110 N HN 0.235 nan 8.380 nan 0.000 0.447 111 D N -0.418 119.943 120.400 -0.065 0.000 2.363 111 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 111 D C 1.498 177.802 176.300 0.007 0.000 1.093 111 D CA -0.246 53.732 54.000 -0.036 0.000 0.837 111 D CB 0.227 40.996 40.800 -0.053 0.000 0.948 111 D HN 0.112 nan 8.370 nan 0.000 0.507 112 L N 1.436 122.677 121.223 0.029 0.000 2.012 112 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 112 L C 2.016 178.928 176.870 0.070 0.000 1.073 112 L CA 1.857 56.749 54.840 0.088 0.000 0.748 112 L CB -0.237 41.871 42.059 0.080 0.000 0.891 112 L HN -0.107 nan 8.230 nan 0.000 0.431 113 E N -0.183 120.038 120.200 0.035 0.000 2.072 113 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 113 E C 2.186 178.793 176.600 0.013 0.000 0.985 113 E CA 1.222 57.637 56.400 0.025 0.000 0.801 113 E CB -0.201 29.505 29.700 0.011 0.000 0.750 113 E HN 0.559 nan 8.360 nan 0.000 0.452 114 K N 0.202 120.605 120.400 0.003 0.000 2.097 114 K HA -0.041 4.278 4.320 -0.000 0.000 0.205 114 K C 2.284 178.877 176.600 -0.013 0.000 1.050 114 K CA 1.356 57.640 56.287 -0.005 0.000 0.938 114 K CB -0.162 32.333 32.500 -0.009 0.000 0.718 114 K HN 0.015 nan 8.250 nan 0.000 0.442 115 T N 1.180 115.726 114.554 -0.013 0.000 2.708 115 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 115 T C 2.005 176.660 174.700 -0.076 0.000 1.037 115 T CA 1.469 63.540 62.100 -0.048 0.000 1.146 115 T CB -0.248 68.590 68.868 -0.050 0.000 0.865 115 T HN 0.335 nan 8.240 nan 0.000 0.435 116 A N 1.846 124.645 122.820 -0.035 0.000 1.902 116 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 116 A C 2.124 179.694 177.584 -0.025 0.000 1.181 116 A CA 1.740 53.759 52.037 -0.030 0.000 0.623 116 A CB -0.613 18.407 19.000 0.033 0.000 0.818 116 A HN 0.352 nan 8.150 nan 0.000 0.443 117 D N 0.093 120.485 120.400 -0.014 0.000 2.097 117 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 117 D C 1.981 178.269 176.300 -0.019 0.000 0.989 117 D CA 1.093 55.085 54.000 -0.013 0.000 0.827 117 D CB -0.348 40.446 40.800 -0.009 0.000 0.966 117 D HN 0.454 nan 8.370 nan 0.000 0.456 118 L N 0.267 121.476 121.223 -0.022 0.000 2.056 118 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 118 L C 2.569 179.432 176.870 -0.012 0.000 1.078 118 L CA 0.628 55.456 54.840 -0.019 0.000 0.749 118 L CB -0.313 41.734 42.059 -0.019 0.000 0.901 118 L HN 0.027 nan 8.230 nan 0.000 0.433 119 L N -0.587 120.622 121.223 -0.022 0.000 2.093 119 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 119 L C 2.871 179.759 176.870 0.029 0.000 1.085 119 L CA 0.982 55.839 54.840 0.029 0.000 0.755 119 L CB -0.700 41.312 42.059 -0.078 0.000 0.904 119 L HN 0.227 nan 8.230 nan 0.000 0.435 120 A N 0.466 123.280 122.820 -0.011 0.000 1.898 120 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 120 A C 1.991 179.550 177.584 -0.042 0.000 1.181 120 A CA 1.996 54.021 52.037 -0.020 0.000 0.620 120 A CB -0.818 18.173 19.000 -0.015 0.000 0.819 120 A HN 0.510 nan 8.150 nan 0.000 0.442 121 N N 0.069 118.747 118.700 -0.037 0.000 2.223 121 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 121 N C 1.596 177.063 175.510 -0.071 0.000 1.016 121 N CA 0.801 53.825 53.050 -0.044 0.000 0.863 121 N CB -0.194 38.275 38.487 -0.031 0.000 0.983 121 N HN 0.506 nan 8.380 nan 0.000 0.429 122 A N 0.309 123.075 122.820 -0.089 0.000 2.235 122 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 122 A C 1.611 178.995 177.584 -0.333 0.000 1.172 122 A CA 0.875 52.816 52.037 -0.161 0.000 0.786 122 A CB -0.245 18.697 19.000 -0.097 0.000 0.804 122 A HN 0.370 nan 8.150 nan 0.000 0.479 123 G N -1.653 106.992 108.800 -0.260 0.000 2.176 123 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.232 123 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.232 123 G C 0.104 174.840 174.900 -0.274 0.000 0.986 123 G CA 0.177 45.122 45.100 -0.258 0.000 0.643 123 G HN 0.650 nan 8.290 nan 0.000 0.522 124 H N 0.433 119.464 119.070 -0.066 0.000 2.547 124 H HA 0.618 5.174 4.556 -0.001 0.000 0.362 124 H C 0.283 175.568 175.328 -0.073 0.000 1.181 124 H CA 0.629 56.627 56.048 -0.084 0.000 1.376 124 H CB 1.583 31.262 29.762 -0.138 0.000 1.488 124 H HN 0.200 nan 8.280 nan 0.000 0.583 125 S N 1.535 117.278 115.700 0.072 0.000 2.489 125 S HA 0.511 4.981 4.470 -0.000 0.000 0.291 125 S C -0.598 174.008 174.600 0.010 0.000 1.151 125 S CA -0.831 57.384 58.200 0.026 0.000 1.082 125 S CB 0.082 63.294 63.200 0.021 0.000 1.019 125 S HN 0.397 nan 8.310 nan 0.000 0.492 126 L N 5.023 126.257 121.223 0.019 0.000 2.381 126 L HA 0.521 4.860 4.340 -0.000 0.000 0.274 126 L C -0.891 176.019 176.870 0.068 0.000 0.988 126 L CA -0.682 54.183 54.840 0.041 0.000 0.824 126 L CB 1.683 43.769 42.059 0.045 0.000 1.263 126 L HN 0.486 nan 8.230 nan 0.000 0.410 127 L N 5.255 126.530 121.223 0.088 0.000 2.264 127 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 127 L C 0.392 177.324 176.870 0.104 0.000 1.039 127 L CA -0.244 54.642 54.840 0.077 0.000 0.829 127 L CB 1.080 43.177 42.059 0.062 0.000 1.211 127 L HN 0.645 nan 8.230 nan 0.000 0.427 128 L N 2.819 124.103 121.223 0.101 0.000 2.848 128 L HA 0.266 4.605 4.340 -0.000 0.000 0.240 128 L C 0.384 177.345 176.870 0.152 0.000 1.232 128 L CA -0.025 54.891 54.840 0.126 0.000 1.031 128 L CB -0.090 42.043 42.059 0.123 0.000 1.338 128 L HN 0.607 nan 8.230 nan 0.000 0.509 129 E N 1.875 122.137 120.200 0.104 0.000 2.227 129 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 129 E C -0.667 175.988 176.600 0.091 0.000 1.015 129 E CA -0.339 56.084 56.400 0.039 0.000 0.823 129 E CB 1.063 30.751 29.700 -0.019 0.000 1.081 129 E HN 0.190 nan 8.360 nan 0.000 0.396 130 H N 0.371 119.341 119.070 -0.167 0.000 3.060 130 H HA 0.146 4.702 4.556 -0.000 0.000 0.330 130 H C -1.114 174.070 175.328 -0.240 0.000 1.305 130 H CA -0.844 55.100 56.048 -0.172 0.000 1.209 130 H CB 0.584 30.327 29.762 -0.032 0.000 1.913 130 H HN 0.540 nan 8.280 nan 0.000 0.534 131 H N 2.485 121.602 119.070 0.078 0.000 2.923 131 H HA 0.020 4.576 4.556 -0.000 0.000 0.251 131 H C 0.724 176.081 175.328 0.048 0.000 1.741 131 H CA 0.268 56.337 56.048 0.034 0.000 1.387 131 H CB -0.013 29.789 29.762 0.066 0.000 1.740 131 H HN 0.759 nan 8.280 nan 0.000 0.544 132 H N 1.464 120.502 119.070 -0.054 0.000 2.317 132 H HA -0.095 4.461 4.556 -0.000 0.000 0.304 132 H C 0.629 175.963 175.328 0.011 0.000 1.067 132 H CA 0.662 56.720 56.048 0.018 0.000 1.352 132 H CB 0.128 29.863 29.762 -0.046 0.000 1.398 132 H HN 0.539 nan 8.280 nan 0.000 0.510 133 H N 1.776 120.803 119.070 -0.073 0.000 3.152 133 H HA -0.072 4.484 4.556 -0.000 0.000 0.319 133 H C 0.699 175.827 175.328 -0.334 0.000 0.994 133 H CA 0.713 56.664 56.048 -0.160 0.000 1.370 133 H CB 0.031 29.709 29.762 -0.139 0.000 1.322 133 H HN 0.523 nan 8.280 nan 0.000 0.590 134 H N 3.483 122.071 119.070 -0.804 0.000 2.430 134 H HA 0.167 4.723 4.556 -0.001 0.000 0.359 134 H C -0.147 174.816 175.328 -0.609 0.000 1.672 134 H CA -0.248 55.413 56.048 -0.645 0.000 1.445 134 H CB 0.452 29.940 29.762 -0.457 0.000 1.642 134 H HN 0.653 nan 8.280 nan 0.000 0.593 135 H N 0.000 119.030 119.070 -0.067 0.000 2.539 135 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 135 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 135 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496