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 2dgb_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRYQATLLIE LKKGILDPQG RAVEGVLKDL GHPVEEVRVG KVLEIVFPAE DATA SEQUENCE NLLEAEEKAK AXGALLANPV XEVYALEALK ELP 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 0.000 177.130 177.300 -0.283 0.000 1.155 2 P CA 0.000 63.004 63.100 -0.160 0.000 0.800 2 P CB 0.000 31.525 31.700 -0.292 0.000 0.726 3 R N -0.177 120.040 120.500 -0.472 0.000 2.474 3 R HA 0.722 5.046 4.340 -0.027 0.000 0.295 3 R C -1.023 174.799 176.300 -0.797 0.000 0.980 3 R CA -0.510 55.323 56.100 -0.445 0.000 0.934 3 R CB 0.934 31.080 30.300 -0.257 0.000 1.101 3 R HN 0.400 nan 8.270 nan 0.000 0.469 4 Y N 0.096 120.153 120.300 -0.405 0.000 2.545 4 Y HA 0.262 4.796 4.550 -0.026 0.000 0.348 4 Y C -0.198 175.526 175.900 -0.294 0.000 1.002 4 Y CA -0.905 56.959 58.100 -0.393 0.000 1.039 4 Y CB 2.313 40.429 38.460 -0.574 0.000 1.271 4 Y HN 0.407 nan 8.280 nan 0.000 0.467 5 Q N 1.826 121.659 119.800 0.055 0.000 2.333 5 Q HA 0.820 5.144 4.340 -0.027 0.000 0.268 5 Q C -1.604 174.517 176.000 0.201 0.000 1.007 5 Q CA -0.881 54.996 55.803 0.123 0.000 0.810 5 Q CB 1.526 30.305 28.738 0.067 0.000 1.264 5 Q HN 0.824 nan 8.270 nan 0.000 0.452 6 A N 3.103 126.096 122.820 0.289 0.000 2.318 6 A HA 0.597 4.901 4.320 -0.027 0.000 0.324 6 A C -0.663 177.003 177.584 0.137 0.000 1.170 6 A CA -0.513 51.666 52.037 0.236 0.000 0.810 6 A CB 1.531 20.707 19.000 0.293 0.000 1.198 6 A HN 0.678 nan 8.150 nan 0.000 0.484 7 T N 3.781 118.397 114.554 0.104 0.000 2.753 7 T HA 0.507 4.841 4.350 -0.027 0.000 0.297 7 T C -0.323 174.421 174.700 0.074 0.000 0.981 7 T CA 0.128 62.274 62.100 0.075 0.000 0.956 7 T CB -0.215 68.691 68.868 0.063 0.000 0.936 7 T HN 0.446 nan 8.240 nan 0.000 0.463 8 L N 4.157 125.416 121.223 0.061 0.000 2.329 8 L HA 0.591 4.915 4.340 -0.027 0.000 0.279 8 L C -0.434 176.481 176.870 0.074 0.000 1.014 8 L CA -0.973 53.912 54.840 0.076 0.000 0.814 8 L CB 1.554 43.631 42.059 0.029 0.000 1.257 8 L HN 0.380 nan 8.230 nan 0.000 0.424 9 L N 4.956 126.239 121.223 0.099 0.000 2.298 9 L HA 0.530 4.854 4.340 -0.027 0.000 0.284 9 L C -0.533 176.394 176.870 0.095 0.000 1.013 9 L CA -0.346 54.538 54.840 0.073 0.000 0.824 9 L CB 1.584 43.675 42.059 0.052 0.000 1.221 9 L HN 0.503 nan 8.230 nan 0.000 0.418 10 I N 3.549 124.163 120.570 0.072 0.000 2.359 10 I HA 0.317 4.471 4.170 -0.027 0.000 0.284 10 I C -0.123 176.022 176.117 0.047 0.000 1.018 10 I CA -0.290 61.056 61.300 0.078 0.000 1.173 10 I CB 1.201 39.237 38.000 0.059 0.000 1.326 10 I HN 0.665 nan 8.210 nan 0.000 0.462 11 E N 5.827 126.052 120.200 0.040 0.000 2.263 11 E HA 0.561 4.895 4.350 -0.027 0.000 0.264 11 E C -0.863 175.748 176.600 0.018 0.000 0.923 11 E CA -1.082 55.332 56.400 0.023 0.000 0.802 11 E CB 2.619 32.328 29.700 0.014 0.000 1.228 11 E HN 0.405 nan 8.360 nan 0.000 0.417 12 L N 1.872 123.102 121.223 0.012 0.000 2.453 12 L HA 0.117 4.441 4.340 -0.027 0.000 0.272 12 L C 0.704 177.577 176.870 0.004 0.000 1.182 12 L CA 0.072 54.918 54.840 0.009 0.000 0.858 12 L CB 0.018 42.081 42.059 0.006 0.000 1.120 12 L HN 0.399 nan 8.230 nan 0.000 0.474 13 K N 2.351 122.753 120.400 0.004 0.000 2.319 13 K HA 0.038 4.342 4.320 -0.027 0.000 0.265 13 K C -0.108 176.491 176.600 -0.002 0.000 1.000 13 K CA -0.566 55.720 56.287 -0.001 0.000 0.943 13 K CB 0.612 33.112 32.500 -0.000 0.000 0.950 13 K HN 0.256 nan 8.250 nan 0.000 0.485 14 K N 1.129 121.526 120.400 -0.005 0.000 2.436 14 K HA 0.080 4.384 4.320 -0.027 0.000 0.275 14 K C 0.816 177.414 176.600 -0.003 0.000 0.999 14 K CA 1.415 57.700 56.287 -0.004 0.000 0.980 14 K CB 0.560 33.056 32.500 -0.006 0.000 0.919 14 K HN 0.836 nan 8.250 nan 0.000 0.484 15 G N 1.955 110.754 108.800 -0.002 0.000 2.279 15 G HA2 -0.219 3.725 3.960 -0.027 0.000 0.223 15 G HA3 -0.219 3.725 3.960 -0.027 0.000 0.223 15 G C 0.116 175.016 174.900 0.000 0.000 1.015 15 G CA -0.254 44.845 45.100 -0.001 0.000 0.621 15 G HN 0.432 nan 8.290 nan 0.000 0.506 16 I N 2.546 123.117 120.570 0.001 0.000 2.634 16 I HA 0.276 4.430 4.170 -0.027 0.000 0.284 16 I C 1.496 177.614 176.117 0.002 0.000 1.124 16 I CA -0.453 60.848 61.300 0.002 0.000 1.417 16 I CB 0.571 38.573 38.000 0.003 0.000 1.396 16 I HN 0.131 nan 8.210 nan 0.000 0.571 17 L N 5.446 126.670 121.223 0.002 0.000 2.485 17 L HA 0.029 4.353 4.340 -0.027 0.000 0.275 17 L C 0.441 177.313 176.870 0.003 0.000 1.207 17 L CA 0.500 55.341 54.840 0.002 0.000 0.855 17 L CB 0.051 42.111 42.059 0.002 0.000 1.114 17 L HN 0.538 nan 8.230 nan 0.000 0.485 18 D N 3.602 124.004 120.400 0.003 0.000 2.443 18 D HA 0.261 4.885 4.640 -0.027 0.000 0.281 18 D C -1.860 174.442 176.300 0.004 0.000 1.210 18 D CA -1.780 52.222 54.000 0.004 0.000 0.875 18 D CB 1.314 42.116 40.800 0.004 0.000 1.125 18 D HN 0.114 nan 8.370 nan 0.000 0.503 19 P HA -0.155 nan 4.420 nan 0.000 0.216 19 P C 1.370 178.673 177.300 0.004 0.000 1.153 19 P CA 1.278 64.380 63.100 0.004 0.000 0.858 19 P CB 0.452 32.154 31.700 0.003 0.000 0.789 20 Q N -0.999 118.803 119.800 0.004 0.000 2.061 20 Q HA -0.120 4.205 4.340 -0.027 0.000 0.204 20 Q C 2.438 178.440 176.000 0.004 0.000 0.984 20 Q CA 1.727 57.533 55.803 0.004 0.000 0.846 20 Q CB -1.170 27.570 28.738 0.004 0.000 0.902 20 Q HN 0.274 nan 8.270 nan 0.000 0.421 21 G N 0.852 109.655 108.800 0.004 0.000 2.446 21 G HA2 -0.310 3.635 3.960 -0.027 0.000 0.217 21 G HA3 -0.310 3.635 3.960 -0.027 0.000 0.217 21 G C 1.431 176.334 174.900 0.005 0.000 1.168 21 G CA 0.911 46.014 45.100 0.004 0.000 0.771 21 G HN 0.135 nan 8.290 nan 0.000 0.551 22 R N 0.750 121.253 120.500 0.005 0.000 2.091 22 R HA 0.055 4.379 4.340 -0.027 0.000 0.238 22 R C 2.954 179.258 176.300 0.006 0.000 1.136 22 R CA 1.514 57.617 56.100 0.006 0.000 0.959 22 R CB -0.801 29.502 30.300 0.005 0.000 0.856 22 R HN 0.340 nan 8.270 nan 0.000 0.437 23 A N -0.247 122.576 122.820 0.006 0.000 1.902 23 A HA -0.123 4.181 4.320 -0.027 0.000 0.217 23 A C 2.286 179.875 177.584 0.007 0.000 1.181 23 A CA 1.731 53.772 52.037 0.006 0.000 0.623 23 A CB -0.655 18.348 19.000 0.005 0.000 0.818 23 A HN 0.135 nan 8.150 nan 0.000 0.443 24 V N 0.021 119.939 119.914 0.007 0.000 2.343 24 V HA -0.272 3.832 4.120 -0.027 0.000 0.247 24 V C 2.371 178.471 176.094 0.011 0.000 1.051 24 V CA 2.266 64.570 62.300 0.007 0.000 1.036 24 V CB -0.919 30.906 31.823 0.004 0.000 0.654 24 V HN 0.640 nan 8.190 nan 0.000 0.451 25 E N 0.407 120.614 120.200 0.011 0.000 2.085 25 E HA -0.191 4.143 4.350 -0.027 0.000 0.194 25 E C 2.323 178.934 176.600 0.018 0.000 0.994 25 E CA 1.422 57.831 56.400 0.015 0.000 0.801 25 E CB -0.524 29.183 29.700 0.012 0.000 0.743 25 E HN 0.652 nan 8.360 nan 0.000 0.453 26 G N 0.539 109.347 108.800 0.014 0.000 2.404 26 G HA2 -0.217 3.727 3.960 -0.027 0.000 0.215 26 G HA3 -0.217 3.727 3.960 -0.027 0.000 0.215 26 G C 1.736 176.646 174.900 0.018 0.000 1.174 26 G CA 0.640 45.749 45.100 0.014 0.000 0.780 26 G HN 0.127 nan 8.290 nan 0.000 0.537 27 V N 0.964 120.888 119.914 0.018 0.000 2.343 27 V HA -0.121 3.983 4.120 -0.027 0.000 0.247 27 V C 2.925 179.039 176.094 0.033 0.000 1.051 27 V CA 1.373 63.686 62.300 0.021 0.000 1.036 27 V CB -0.415 31.417 31.823 0.016 0.000 0.654 27 V HN 0.338 nan 8.190 nan 0.000 0.451 28 L N -0.151 121.094 121.223 0.036 0.000 2.042 28 L HA -0.259 4.065 4.340 -0.027 0.000 0.210 28 L C 2.610 179.527 176.870 0.078 0.000 1.076 28 L CA 2.085 56.961 54.840 0.061 0.000 0.749 28 L CB -0.609 41.481 42.059 0.052 0.000 0.893 28 L HN 0.355 nan 8.230 nan 0.000 0.432 29 K N 0.144 120.573 120.400 0.048 0.000 2.026 29 K HA -0.213 4.091 4.320 -0.027 0.000 0.208 29 K C 1.628 178.245 176.600 0.028 0.000 1.048 29 K CA 1.878 58.186 56.287 0.035 0.000 0.929 29 K CB -0.040 32.473 32.500 0.022 0.000 0.713 29 K HN 0.255 nan 8.250 nan 0.000 0.439 30 D N 0.845 121.261 120.400 0.028 0.000 2.221 30 D HA -0.149 4.475 4.640 -0.027 0.000 0.204 30 D C 1.611 177.930 176.300 0.030 0.000 0.982 30 D CA 0.954 54.967 54.000 0.022 0.000 0.857 30 D CB 0.008 40.820 40.800 0.020 0.000 0.934 30 D HN 0.307 nan 8.370 nan 0.000 0.475 31 L N -0.519 120.737 121.223 0.055 0.000 2.612 31 L HA 0.191 4.515 4.340 -0.027 0.000 0.230 31 L C 1.334 178.253 176.870 0.081 0.000 1.140 31 L CA 0.201 55.094 54.840 0.088 0.000 0.896 31 L CB -0.064 42.073 42.059 0.130 0.000 1.065 31 L HN 0.066 nan 8.230 nan 0.000 0.447 32 G N 0.046 108.852 108.800 0.010 0.000 2.137 32 G HA2 -0.305 3.639 3.960 -0.027 0.000 0.237 32 G HA3 -0.305 3.639 3.960 -0.027 0.000 0.237 32 G C -0.021 174.720 174.900 -0.263 0.000 1.002 32 G CA -0.058 44.977 45.100 -0.108 0.000 0.702 32 G HN 0.597 nan 8.290 nan 0.000 0.515 33 H N 0.425 119.496 119.070 0.002 0.000 2.439 33 H HA 0.345 4.885 4.556 -0.026 0.000 0.230 33 H C -2.267 173.062 175.328 0.002 0.000 1.420 33 H CA -1.012 55.037 56.048 0.002 0.000 1.305 33 H CB 1.268 31.031 29.762 0.002 0.000 1.667 33 H HN 0.287 nan 8.280 nan 0.000 0.515 34 P HA 0.008 nan 4.420 nan 0.000 0.268 34 P C -0.030 177.300 177.300 0.050 0.000 1.205 34 P CA 0.113 63.240 63.100 0.046 0.000 0.771 34 P CB 1.750 33.461 31.700 0.018 0.000 0.858 35 V N -0.217 119.721 119.914 0.040 0.000 3.158 35 V HA 0.402 4.506 4.120 -0.027 0.000 0.311 35 V C 1.294 177.400 176.094 0.020 0.000 1.181 35 V CA -0.597 61.722 62.300 0.032 0.000 1.054 35 V CB 1.796 33.637 31.823 0.031 0.000 1.085 35 V HN 0.587 nan 8.190 nan 0.000 0.446 36 E N 0.186 120.396 120.200 0.016 0.000 2.086 36 E HA 0.144 4.478 4.350 -0.027 0.000 0.190 36 E C 0.549 177.155 176.600 0.010 0.000 0.975 36 E CA 0.942 57.349 56.400 0.011 0.000 0.813 36 E CB 0.400 30.106 29.700 0.009 0.000 0.768 36 E HN 0.828 nan 8.360 nan 0.000 0.457 37 E N -0.597 119.609 120.200 0.010 0.000 2.380 37 E HA 0.317 4.651 4.350 -0.027 0.000 0.281 37 E C -1.962 174.642 176.600 0.007 0.000 0.999 37 E CA -0.624 55.780 56.400 0.007 0.000 0.800 37 E CB 2.262 31.965 29.700 0.005 0.000 1.228 37 E HN -0.046 nan 8.360 nan 0.000 0.436 38 V N 3.486 123.404 119.914 0.006 0.000 2.577 38 V HA 0.538 4.643 4.120 -0.027 0.000 0.303 38 V C -0.681 175.415 176.094 0.003 0.000 1.042 38 V CA -0.714 61.589 62.300 0.004 0.000 0.872 38 V CB 1.790 33.616 31.823 0.004 0.000 0.998 38 V HN 0.583 nan 8.190 nan 0.000 0.423 39 R N 3.443 123.945 120.500 0.003 0.000 2.360 39 R HA 0.663 4.987 4.340 -0.027 0.000 0.318 39 R C -1.254 175.048 176.300 0.004 0.000 0.950 39 R CA -0.651 55.451 56.100 0.003 0.000 0.837 39 R CB 2.244 32.546 30.300 0.002 0.000 1.165 39 R HN 0.488 nan 8.270 nan 0.000 0.458 40 V N 2.785 122.701 119.914 0.004 0.000 2.407 40 V HA 0.563 4.667 4.120 -0.027 0.000 0.278 40 V C 0.700 176.799 176.094 0.007 0.000 1.037 40 V CA -0.230 62.072 62.300 0.005 0.000 0.900 40 V CB 1.391 33.217 31.823 0.004 0.000 0.983 40 V HN 0.996 nan 8.190 nan 0.000 0.459 41 G N 4.291 113.097 108.800 0.009 0.000 3.176 41 G HA2 0.683 4.627 3.960 -0.027 0.000 0.272 41 G HA3 0.683 4.627 3.960 -0.027 0.000 0.272 41 G C -1.270 173.638 174.900 0.013 0.000 1.349 41 G CA -0.864 44.243 45.100 0.013 0.000 0.953 41 G HN 0.547 nan 8.290 nan 0.000 0.559 42 K N -0.722 119.689 120.400 0.018 0.000 2.324 42 K HA 0.608 4.912 4.320 -0.027 0.000 0.253 42 K C -1.487 175.127 176.600 0.022 0.000 0.932 42 K CA -0.734 55.563 56.287 0.017 0.000 0.799 42 K CB 2.829 35.337 32.500 0.014 0.000 1.154 42 K HN 0.290 nan 8.250 nan 0.000 0.425 43 V N 4.698 124.624 119.914 0.019 0.000 2.448 43 V HA 0.462 4.566 4.120 -0.027 0.000 0.295 43 V C -1.657 174.450 176.094 0.021 0.000 1.025 43 V CA -0.861 61.453 62.300 0.024 0.000 0.859 43 V CB 1.137 32.974 31.823 0.023 0.000 0.988 43 V HN 0.516 nan 8.190 nan 0.000 0.431 44 L N 6.416 127.653 121.223 0.023 0.000 2.333 44 L HA 0.644 4.968 4.340 -0.027 0.000 0.280 44 L C -0.143 176.746 176.870 0.032 0.000 1.004 44 L CA -0.173 54.678 54.840 0.019 0.000 0.820 44 L CB 1.975 44.035 42.059 0.003 0.000 1.247 44 L HN 0.555 nan 8.230 nan 0.000 0.416 45 E N 4.967 125.190 120.200 0.037 0.000 2.055 45 E HA 0.441 4.775 4.350 -0.027 0.000 0.274 45 E C -0.720 175.921 176.600 0.069 0.000 0.949 45 E CA -0.090 56.343 56.400 0.055 0.000 0.775 45 E CB 1.686 31.413 29.700 0.045 0.000 1.097 45 E HN 0.410 nan 8.360 nan 0.000 0.404 46 I N 2.606 123.239 120.570 0.105 0.000 2.362 46 I HA 0.255 4.409 4.170 -0.027 0.000 0.289 46 I C -0.178 176.110 176.117 0.285 0.000 0.994 46 I CA -1.067 60.321 61.300 0.147 0.000 1.158 46 I CB 1.725 39.774 38.000 0.082 0.000 1.315 46 I HN 0.024 nan 8.210 nan 0.000 0.451 47 V N 7.630 127.682 119.914 0.230 0.000 2.394 47 V HA 0.547 4.651 4.120 -0.027 0.000 0.282 47 V C -0.407 175.864 176.094 0.295 0.000 1.031 47 V CA -0.424 61.993 62.300 0.194 0.000 0.881 47 V CB 0.946 32.815 31.823 0.076 0.000 0.982 47 V HN 0.636 nan 8.190 nan 0.000 0.451 48 F N 4.584 124.572 119.950 0.064 0.000 2.713 48 F HA 0.874 5.387 4.527 -0.024 0.000 0.311 48 F C -3.155 172.714 175.800 0.114 0.000 1.141 48 F CA -2.408 55.631 58.000 0.064 0.000 0.939 48 F CB 1.700 40.728 39.000 0.047 0.000 1.325 48 F HN 0.306 nan 8.300 nan 0.000 0.453 49 P HA 0.622 nan 4.420 nan 0.000 0.286 49 P C -1.449 175.924 177.300 0.122 0.000 1.261 49 P CA -0.248 62.880 63.100 0.047 0.000 0.821 49 P CB 1.928 33.673 31.700 0.076 0.000 1.013 50 A N 1.168 124.073 122.820 0.141 0.000 2.604 50 A HA 0.271 4.575 4.320 -0.027 0.000 0.295 50 A C 0.813 178.493 177.584 0.160 0.000 1.067 50 A CA -0.487 51.618 52.037 0.113 0.000 0.683 50 A CB 0.936 19.875 19.000 -0.102 0.000 1.281 50 A HN 0.550 nan 8.150 nan 0.000 0.407 51 E N 0.162 120.411 120.200 0.081 0.000 2.152 51 E HA -0.120 4.214 4.350 -0.027 0.000 0.192 51 E C 0.322 176.978 176.600 0.093 0.000 0.983 51 E CA 1.611 58.057 56.400 0.077 0.000 0.818 51 E CB -0.040 29.685 29.700 0.042 0.000 0.758 51 E HN 0.749 nan 8.360 nan 0.000 0.467 52 N N -2.257 116.467 118.700 0.039 0.000 3.020 52 N HA 0.011 4.735 4.740 -0.027 0.000 0.248 52 N C 0.080 175.471 175.510 -0.197 0.000 1.480 52 N CA -0.688 52.383 53.050 0.035 0.000 0.874 52 N CB 0.212 38.711 38.487 0.020 0.000 1.433 52 N HN -0.192 nan 8.380 nan 0.000 0.530 53 L N 0.266 121.417 121.223 -0.119 0.000 2.042 53 L HA 0.043 4.367 4.340 -0.027 0.000 0.210 53 L C 1.531 178.274 176.870 -0.212 0.000 1.076 53 L CA 1.710 56.405 54.840 -0.241 0.000 0.749 53 L CB -1.152 40.902 42.059 -0.009 0.000 0.893 53 L HN 0.735 nan 8.230 nan 0.000 0.432 54 L N -0.743 120.415 121.223 -0.107 0.000 2.093 54 L HA -0.222 4.102 4.340 -0.027 0.000 0.208 54 L C 2.511 179.334 176.870 -0.077 0.000 1.085 54 L CA 1.308 56.107 54.840 -0.068 0.000 0.755 54 L CB -0.444 41.595 42.059 -0.033 0.000 0.904 54 L HN 0.361 nan 8.230 nan 0.000 0.435 55 E N 0.356 120.498 120.200 -0.096 0.000 2.106 55 E HA -0.205 4.129 4.350 -0.027 0.000 0.192 55 E C 2.224 178.786 176.600 -0.063 0.000 0.984 55 E CA 0.996 57.359 56.400 -0.062 0.000 0.806 55 E CB 0.093 29.768 29.700 -0.041 0.000 0.750 55 E HN 0.450 nan 8.360 nan 0.000 0.458 56 A N 1.417 124.105 122.820 -0.221 0.000 1.877 56 A HA -0.258 4.046 4.320 -0.027 0.000 0.216 56 A C 2.051 179.673 177.584 0.063 0.000 1.186 56 A CA 1.787 53.726 52.037 -0.162 0.000 0.620 56 A CB -0.629 17.822 19.000 -0.914 0.000 0.822 56 A HN 0.445 nan 8.150 nan 0.000 0.443 57 E N -0.209 119.969 120.200 -0.037 0.000 2.085 57 E HA -0.267 4.067 4.350 -0.027 0.000 0.194 57 E C 2.016 178.629 176.600 0.021 0.000 0.994 57 E CA 1.442 57.853 56.400 0.018 0.000 0.801 57 E CB -0.208 29.491 29.700 -0.001 0.000 0.743 57 E HN 0.754 nan 8.360 nan 0.000 0.453 58 E N 0.517 120.719 120.200 0.004 0.000 2.031 58 E HA -0.243 4.091 4.350 -0.027 0.000 0.193 58 E C 1.965 178.551 176.600 -0.024 0.000 0.994 58 E CA 1.520 57.919 56.400 -0.002 0.000 0.800 58 E CB 0.062 29.759 29.700 -0.005 0.000 0.752 58 E HN 0.173 nan 8.360 nan 0.000 0.447 59 K N 0.200 120.589 120.400 -0.018 0.000 2.148 59 K HA -0.081 4.223 4.320 -0.027 0.000 0.204 59 K C 2.109 178.552 176.600 -0.262 0.000 1.050 59 K CA 1.016 57.242 56.287 -0.101 0.000 0.942 59 K CB -0.118 32.374 32.500 -0.013 0.000 0.724 59 K HN 0.149 nan 8.250 nan 0.000 0.446 60 A N 1.964 124.667 122.820 -0.195 0.000 1.877 60 A HA -0.204 4.100 4.320 -0.027 0.000 0.216 60 A C 1.882 179.326 177.584 -0.233 0.000 1.186 60 A CA 1.571 53.458 52.037 -0.250 0.000 0.620 60 A CB -0.292 18.711 19.000 0.006 0.000 0.822 60 A HN 0.177 nan 8.150 nan 0.000 0.443 61 K N -0.103 120.225 120.400 -0.120 0.000 2.097 61 K HA 0.100 4.404 4.320 -0.027 0.000 0.205 61 K C 1.321 177.767 176.600 -0.256 0.000 1.050 61 K CA 0.524 56.743 56.287 -0.113 0.000 0.938 61 K CB -0.423 32.149 32.500 0.121 0.000 0.718 61 K HN 0.513 nan 8.250 nan 0.000 0.442 65 A N 0.711 123.166 122.820 -0.607 0.000 1.930 65 A HA 0.336 4.640 4.320 -0.027 0.000 0.217 65 A C 2.299 179.822 177.584 -0.102 0.000 1.175 65 A CA 1.458 53.405 52.037 -0.151 0.000 0.627 65 A CB -0.398 18.583 19.000 -0.031 0.000 0.815 65 A HN 0.375 nan 8.150 nan 0.000 0.443 66 L N -0.710 120.424 121.223 -0.148 0.000 2.056 66 L HA -0.128 4.196 4.340 -0.027 0.000 0.207 66 L C 2.453 179.273 176.870 -0.083 0.000 1.078 66 L CA 1.133 55.913 54.840 -0.100 0.000 0.749 66 L CB -0.287 41.703 42.059 -0.114 0.000 0.901 66 L HN 0.403 nan 8.230 nan 0.000 0.433 67 L N -0.626 120.531 121.223 -0.110 0.000 2.179 67 L HA 0.046 4.370 4.340 -0.027 0.000 0.208 67 L C 1.347 178.195 176.870 -0.038 0.000 1.096 67 L CA -0.093 54.703 54.840 -0.075 0.000 0.779 67 L CB -0.469 41.535 42.059 -0.092 0.000 0.922 67 L HN 0.117 nan 8.230 nan 0.000 0.443 68 A N 0.748 123.554 122.820 -0.023 0.000 2.440 68 A HA 0.046 4.350 4.320 -0.027 0.000 0.251 68 A C 0.147 177.745 177.584 0.024 0.000 1.089 68 A CA -0.174 51.881 52.037 0.029 0.000 0.779 68 A CB -0.271 18.793 19.000 0.106 0.000 1.022 68 A HN 0.400 nan 8.150 nan 0.000 0.492 69 N N 3.399 122.113 118.700 0.023 0.000 2.427 69 N HA 0.133 4.857 4.740 -0.027 0.000 0.269 69 N C -1.118 174.406 175.510 0.023 0.000 1.235 69 N CA -1.362 51.698 53.050 0.016 0.000 0.934 69 N CB 0.798 39.292 38.487 0.012 0.000 1.121 69 N HN 0.419 nan 8.380 nan 0.000 0.480 70 P HA -0.175 nan 4.420 nan 0.000 0.217 70 P C 0.219 177.529 177.300 0.017 0.000 1.148 70 P CA 0.933 64.047 63.100 0.023 0.000 0.834 70 P CB 0.294 32.004 31.700 0.016 0.000 0.783 74 V N -1.435 118.501 119.914 0.037 0.000 3.078 74 V HA 0.844 4.948 4.120 -0.027 0.000 0.311 74 V C -1.381 174.756 176.094 0.073 0.000 1.138 74 V CA -0.794 61.520 62.300 0.023 0.000 1.007 74 V CB 1.421 33.222 31.823 -0.037 0.000 1.045 74 V HN 0.785 nan 8.190 nan 0.000 0.432 75 Y N 0.883 121.177 120.300 -0.010 0.000 2.576 75 Y HA 0.999 5.546 4.550 -0.004 0.000 0.346 75 Y C -0.523 175.373 175.900 -0.008 0.000 1.018 75 Y CA -0.973 57.121 58.100 -0.010 0.000 1.050 75 Y CB 1.799 40.249 38.460 -0.016 0.000 1.280 75 Y HN 1.270 nan 8.280 nan 0.000 0.474 76 A N 3.228 126.105 122.820 0.095 0.000 2.455 76 A HA 0.628 4.932 4.320 -0.027 0.000 0.300 76 A C -2.321 175.382 177.584 0.198 0.000 1.040 76 A CA -0.714 51.315 52.037 -0.013 0.000 0.697 76 A CB 1.554 20.531 19.000 -0.038 0.000 1.265 76 A HN 0.934 nan 8.150 nan 0.000 0.407 77 L N 2.296 123.630 121.223 0.186 0.000 2.270 77 L HA 0.543 4.867 4.340 -0.027 0.000 0.286 77 L C 0.893 177.818 176.870 0.092 0.000 1.059 77 L CA 0.038 54.980 54.840 0.169 0.000 0.839 77 L CB 0.640 42.808 42.059 0.181 0.000 1.221 77 L HN 0.864 nan 8.230 nan 0.000 0.431 78 E N 3.870 124.116 120.200 0.077 0.000 2.472 78 E HA 0.511 4.845 4.350 -0.027 0.000 0.196 78 E C -0.126 176.505 176.600 0.052 0.000 1.033 78 E CA 0.466 56.897 56.400 0.052 0.000 0.886 78 E CB 0.468 30.193 29.700 0.042 0.000 0.944 78 E HN 0.518 nan 8.360 nan 0.000 0.492 79 A N 0.174 123.033 122.820 0.066 0.000 2.582 79 A HA 0.638 4.942 4.320 -0.027 0.000 0.297 79 A C -2.137 175.499 177.584 0.086 0.000 1.059 79 A CA -0.720 51.356 52.037 0.065 0.000 0.705 79 A CB 1.249 20.282 19.000 0.055 0.000 1.279 79 A HN 0.242 nan 8.150 nan 0.000 0.404 80 L N 1.779 123.054 121.223 0.086 0.000 2.543 80 L HA 0.821 5.145 4.340 -0.027 0.000 0.265 80 L C -0.900 176.037 176.870 0.112 0.000 0.945 80 L CA -0.114 54.794 54.840 0.114 0.000 0.869 80 L CB 1.847 43.970 42.059 0.106 0.000 1.294 80 L HN 0.958 nan 8.230 nan 0.000 0.405 81 K N 2.593 123.075 120.400 0.138 0.000 2.551 81 K HA 0.534 4.838 4.320 -0.027 0.000 0.269 81 K C -1.399 175.281 176.600 0.133 0.000 0.949 81 K CA -0.858 55.502 56.287 0.123 0.000 0.849 81 K CB 1.999 34.534 32.500 0.058 0.000 1.411 81 K HN 0.557 nan 8.250 nan 0.000 0.432 82 E N 2.566 122.802 120.200 0.060 0.000 2.343 82 E HA 0.243 4.577 4.350 -0.027 0.000 0.269 82 E C -0.864 175.599 176.600 -0.229 0.000 1.047 82 E CA -0.594 55.641 56.400 -0.275 0.000 0.874 82 E CB 0.775 30.312 29.700 -0.271 0.000 1.033 82 E HN 0.461 nan 8.360 nan 0.000 0.409 83 L N 3.744 124.773 121.223 -0.323 0.000 2.304 83 L HA 0.507 4.831 4.340 -0.027 0.000 0.268 83 L C -1.907 174.852 176.870 -0.185 0.000 1.010 83 L CA -2.233 52.492 54.840 -0.193 0.000 0.813 83 L CB 1.082 43.044 42.059 -0.162 0.000 1.315 83 L HN 0.558 nan 8.230 nan 0.000 0.445 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 84 P CB 0.000 31.660 31.700 -0.067 0.000 0.726