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 2cuw_1_A 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 0.000 177.084 177.300 -0.360 0.000 1.155 2 P CA 0.000 62.949 63.100 -0.252 0.000 0.800 2 P CB 0.000 31.419 31.700 -0.468 0.000 0.726 3 R N 0.423 120.662 120.500 -0.436 0.000 2.297 3 R HA 0.620 4.964 4.340 0.006 0.000 0.308 3 R C -0.859 175.076 176.300 -0.608 0.000 1.029 3 R CA -0.341 55.543 56.100 -0.361 0.000 0.929 3 R CB 0.647 30.819 30.300 -0.213 0.000 1.046 3 R HN 0.432 nan 8.270 nan 0.000 0.461 4 Y N 0.305 120.343 120.300 -0.438 0.000 2.562 4 Y HA 0.286 4.838 4.550 0.004 0.000 0.343 4 Y C 0.035 175.683 175.900 -0.420 0.000 1.025 4 Y CA -0.882 56.940 58.100 -0.464 0.000 1.082 4 Y CB 2.042 40.114 38.460 -0.647 0.000 1.264 4 Y HN 0.384 nan 8.280 nan 0.000 0.478 5 Q N 1.567 121.350 119.800 -0.028 0.000 2.310 5 Q HA 0.779 5.123 4.340 0.006 0.000 0.270 5 Q C -1.692 174.392 176.000 0.140 0.000 1.025 5 Q CA -0.874 54.964 55.803 0.057 0.000 0.772 5 Q CB 1.592 30.352 28.738 0.038 0.000 1.253 5 Q HN 0.827 nan 8.270 nan 0.000 0.450 6 A N 2.943 125.919 122.820 0.260 0.000 2.292 6 A HA 0.608 4.932 4.320 0.006 0.000 0.319 6 A C -0.566 177.105 177.584 0.144 0.000 1.206 6 A CA -0.451 51.728 52.037 0.237 0.000 0.835 6 A CB 1.394 20.594 19.000 0.333 0.000 1.164 6 A HN 0.673 nan 8.150 nan 0.000 0.505 7 T N 3.864 118.482 114.554 0.106 0.000 2.853 7 T HA 0.449 4.802 4.350 0.006 0.000 0.317 7 T C -0.320 174.426 174.700 0.077 0.000 1.059 7 T CA 0.110 62.257 62.100 0.078 0.000 0.954 7 T CB -0.366 68.539 68.868 0.063 0.000 0.994 7 T HN 0.447 nan 8.240 nan 0.000 0.479 8 L N 4.302 125.565 121.223 0.068 0.000 2.295 8 L HA 0.557 4.900 4.340 0.006 0.000 0.285 8 L C -0.309 176.604 176.870 0.071 0.000 1.035 8 L CA -0.851 54.033 54.840 0.073 0.000 0.806 8 L CB 1.205 43.281 42.059 0.028 0.000 1.214 8 L HN 0.371 nan 8.230 nan 0.000 0.426 9 L N 5.224 126.503 121.223 0.094 0.000 2.296 9 L HA 0.538 4.882 4.340 0.006 0.000 0.286 9 L C -0.473 176.454 176.870 0.094 0.000 1.023 9 L CA -0.440 54.444 54.840 0.073 0.000 0.812 9 L CB 1.882 43.974 42.059 0.056 0.000 1.223 9 L HN 0.512 nan 8.230 nan 0.000 0.421 10 I N 3.300 123.912 120.570 0.070 0.000 2.390 10 I HA 0.322 4.496 4.170 0.006 0.000 0.283 10 I C -0.220 175.925 176.117 0.046 0.000 1.016 10 I CA -0.282 61.063 61.300 0.075 0.000 1.151 10 I CB 1.265 39.300 38.000 0.059 0.000 1.293 10 I HN 0.668 nan 8.210 nan 0.000 0.458 11 E N 5.807 126.031 120.200 0.039 0.000 2.320 11 E HA 0.588 4.942 4.350 0.006 0.000 0.264 11 E C -0.990 175.619 176.600 0.015 0.000 0.923 11 E CA -1.089 55.324 56.400 0.022 0.000 0.796 11 E CB 2.593 32.301 29.700 0.014 0.000 1.262 11 E HN 0.391 nan 8.360 nan 0.000 0.428 12 L N 1.910 123.139 121.223 0.010 0.000 2.380 12 L HA 0.227 4.570 4.340 0.006 0.000 0.273 12 L C 0.542 177.413 176.870 0.000 0.000 1.138 12 L CA -0.200 54.644 54.840 0.006 0.000 0.832 12 L CB 0.052 42.114 42.059 0.005 0.000 1.124 12 L HN 0.290 nan 8.230 nan 0.000 0.454 13 K N 1.940 122.339 120.400 -0.001 0.000 2.149 13 K HA 0.154 4.478 4.320 0.006 0.000 0.245 13 K C -0.227 176.370 176.600 -0.006 0.000 1.024 13 K CA -0.789 55.494 56.287 -0.007 0.000 0.899 13 K CB 0.408 32.904 32.500 -0.008 0.000 1.038 13 K HN 0.242 nan 8.250 nan 0.000 0.496 14 K N 0.269 120.664 120.400 -0.008 0.000 2.448 14 K HA 0.069 4.392 4.320 0.006 0.000 0.278 14 K C 0.947 177.545 176.600 -0.004 0.000 1.009 14 K CA 1.233 57.516 56.287 -0.006 0.000 0.995 14 K CB 0.238 32.733 32.500 -0.008 0.000 0.917 14 K HN 0.834 nan 8.250 nan 0.000 0.481 15 G N 1.657 110.456 108.800 -0.003 0.000 2.284 15 G HA2 -0.270 3.694 3.960 0.006 0.000 0.230 15 G HA3 -0.270 3.694 3.960 0.006 0.000 0.230 15 G C 0.033 174.933 174.900 -0.000 0.000 1.021 15 G CA -0.184 44.915 45.100 -0.002 0.000 0.619 15 G HN 0.441 nan 8.290 nan 0.000 0.510 16 I N 2.786 123.356 120.570 -0.000 0.000 2.598 16 I HA 0.288 4.461 4.170 0.006 0.000 0.284 16 I C 1.302 177.420 176.117 0.002 0.000 1.140 16 I CA -0.121 61.179 61.300 0.001 0.000 1.420 16 I CB 0.705 38.706 38.000 0.002 0.000 1.387 16 I HN 0.208 nan 8.210 nan 0.000 0.553 17 L N 6.060 127.284 121.223 0.002 0.000 2.540 17 L HA 0.022 4.365 4.340 0.006 0.000 0.276 17 L C 0.427 177.299 176.870 0.003 0.000 1.212 17 L CA 0.404 55.246 54.840 0.003 0.000 0.893 17 L CB -0.029 42.032 42.059 0.003 0.000 1.138 17 L HN 0.582 nan 8.230 nan 0.000 0.491 18 D N 5.591 125.993 120.400 0.004 0.000 2.551 18 D HA 0.189 4.833 4.640 0.006 0.000 0.294 18 D C -1.423 174.879 176.300 0.005 0.000 1.201 18 D CA -1.973 52.029 54.000 0.004 0.000 0.941 18 D CB 1.032 41.835 40.800 0.004 0.000 0.995 18 D HN 0.193 nan 8.370 nan 0.000 0.502 19 P HA -0.252 nan 4.420 nan 0.000 0.216 19 P C 1.326 178.629 177.300 0.005 0.000 1.157 19 P CA 1.298 64.401 63.100 0.005 0.000 0.880 19 P CB 0.537 32.239 31.700 0.004 0.000 0.791 20 Q N -0.495 119.308 119.800 0.005 0.000 2.061 20 Q HA -0.122 4.222 4.340 0.006 0.000 0.204 20 Q C 2.641 178.645 176.000 0.006 0.000 0.984 20 Q CA 1.865 57.672 55.803 0.006 0.000 0.846 20 Q CB -1.101 27.641 28.738 0.006 0.000 0.902 20 Q HN 0.327 nan 8.270 nan 0.000 0.421 21 G N 0.844 109.647 108.800 0.006 0.000 2.446 21 G HA2 -0.301 3.663 3.960 0.006 0.000 0.217 21 G HA3 -0.301 3.663 3.960 0.006 0.000 0.217 21 G C 1.438 176.342 174.900 0.007 0.000 1.168 21 G CA 0.892 45.996 45.100 0.006 0.000 0.771 21 G HN 0.133 nan 8.290 nan 0.000 0.551 22 R N 0.793 121.297 120.500 0.006 0.000 2.083 22 R HA 0.044 4.388 4.340 0.006 0.000 0.237 22 R C 2.980 179.285 176.300 0.008 0.000 1.137 22 R CA 1.566 57.670 56.100 0.007 0.000 0.951 22 R CB -0.879 29.424 30.300 0.006 0.000 0.851 22 R HN 0.335 nan 8.270 nan 0.000 0.434 23 A N -0.157 122.668 122.820 0.007 0.000 1.883 23 A HA -0.156 4.167 4.320 0.006 0.000 0.217 23 A C 2.325 179.915 177.584 0.010 0.000 1.186 23 A CA 1.926 53.968 52.037 0.008 0.000 0.624 23 A CB -0.835 18.170 19.000 0.007 0.000 0.822 23 A HN 0.138 nan 8.150 nan 0.000 0.444 24 V N 0.360 120.280 119.914 0.010 0.000 2.343 24 V HA -0.305 3.818 4.120 0.006 0.000 0.247 24 V C 2.411 178.514 176.094 0.016 0.000 1.051 24 V CA 2.377 64.683 62.300 0.012 0.000 1.036 24 V CB -1.035 30.793 31.823 0.008 0.000 0.654 24 V HN 0.686 nan 8.190 nan 0.000 0.451 25 E N 0.605 120.814 120.200 0.014 0.000 2.038 25 E HA -0.185 4.169 4.350 0.006 0.000 0.195 25 E C 2.385 178.997 176.600 0.020 0.000 1.000 25 E CA 1.377 57.787 56.400 0.017 0.000 0.803 25 E CB -0.686 29.022 29.700 0.013 0.000 0.750 25 E HN 0.622 nan 8.360 nan 0.000 0.448 26 G N 1.290 110.099 108.800 0.015 0.000 2.476 26 G HA2 -0.289 3.674 3.960 0.006 0.000 0.218 26 G HA3 -0.289 3.674 3.960 0.006 0.000 0.218 26 G C 1.784 176.695 174.900 0.018 0.000 1.164 26 G CA 1.220 46.329 45.100 0.014 0.000 0.768 26 G HN 0.145 nan 8.290 nan 0.000 0.560 27 V N 0.896 120.822 119.914 0.020 0.000 2.270 27 V HA -0.092 4.031 4.120 0.006 0.000 0.245 27 V C 2.909 179.026 176.094 0.038 0.000 1.043 27 V CA 1.448 63.763 62.300 0.025 0.000 1.014 27 V CB -0.567 31.269 31.823 0.023 0.000 0.645 27 V HN 0.346 nan 8.190 nan 0.000 0.447 28 L N -0.479 120.772 121.223 0.046 0.000 2.089 28 L HA -0.283 4.061 4.340 0.006 0.000 0.213 28 L C 2.605 179.525 176.870 0.084 0.000 1.079 28 L CA 1.713 56.601 54.840 0.080 0.000 0.758 28 L CB -0.521 41.579 42.059 0.069 0.000 0.891 28 L HN 0.291 nan 8.230 nan 0.000 0.433 29 K N -0.173 120.255 120.400 0.048 0.000 2.062 29 K HA -0.109 4.214 4.320 0.006 0.000 0.205 29 K C 1.636 178.243 176.600 0.012 0.000 1.051 29 K CA 1.063 57.367 56.287 0.028 0.000 0.941 29 K CB -0.213 32.298 32.500 0.019 0.000 0.719 29 K HN 0.228 nan 8.250 nan 0.000 0.440 30 D N 0.152 120.561 120.400 0.015 0.000 2.350 30 D HA -0.089 4.554 4.640 0.006 0.000 0.216 30 D C 0.892 177.194 176.300 0.003 0.000 0.968 30 D CA 0.844 54.848 54.000 0.006 0.000 0.894 30 D CB 0.211 41.017 40.800 0.010 0.000 0.909 30 D HN 0.216 nan 8.370 nan 0.000 0.520 31 L N -0.683 120.549 121.223 0.015 0.000 2.700 31 L HA 0.265 4.608 4.340 0.006 0.000 0.234 31 L C 1.257 178.081 176.870 -0.076 0.000 1.156 31 L CA -0.029 54.820 54.840 0.014 0.000 0.946 31 L CB 0.288 42.400 42.059 0.088 0.000 1.216 31 L HN -0.009 nan 8.230 nan 0.000 0.493 32 G N 0.146 108.883 108.800 -0.105 0.000 2.147 32 G HA2 -0.263 3.700 3.960 0.006 0.000 0.244 32 G HA3 -0.263 3.700 3.960 0.006 0.000 0.244 32 G C 0.187 174.865 174.900 -0.370 0.000 1.005 32 G CA -0.186 44.782 45.100 -0.219 0.000 0.713 32 G HN 0.507 nan 8.290 nan 0.000 0.515 33 H N -0.198 118.873 119.070 0.002 0.000 2.551 33 H HA 0.270 4.830 4.556 0.007 0.000 0.238 33 H C -2.516 172.814 175.328 0.002 0.000 1.345 33 H CA -1.496 54.553 56.048 0.002 0.000 1.105 33 H CB 0.818 30.581 29.762 0.002 0.000 1.805 33 H HN 0.253 nan 8.280 nan 0.000 0.553 34 P HA -0.082 nan 4.420 nan 0.000 0.264 34 P C 0.068 177.399 177.300 0.052 0.000 1.183 34 P CA 0.339 63.468 63.100 0.048 0.000 0.763 34 P CB 0.937 32.651 31.700 0.022 0.000 0.807 35 V N 0.143 120.081 119.914 0.039 0.000 3.102 35 V HA 0.409 4.532 4.120 0.006 0.000 0.312 35 V C 0.865 176.971 176.094 0.020 0.000 1.135 35 V CA -0.560 61.758 62.300 0.030 0.000 1.022 35 V CB 2.215 34.054 31.823 0.027 0.000 1.056 35 V HN 0.406 nan 8.190 nan 0.000 0.436 36 E N 0.610 120.819 120.200 0.015 0.000 2.086 36 E HA 0.158 4.511 4.350 0.006 0.000 0.190 36 E C 0.448 177.054 176.600 0.009 0.000 0.975 36 E CA 1.113 57.520 56.400 0.011 0.000 0.813 36 E CB 0.464 30.169 29.700 0.009 0.000 0.768 36 E HN 0.818 nan 8.360 nan 0.000 0.457 37 E N -0.038 120.167 120.200 0.009 0.000 2.363 37 E HA 0.315 4.668 4.350 0.006 0.000 0.281 37 E C -1.935 174.669 176.600 0.006 0.000 0.953 37 E CA -0.435 55.969 56.400 0.007 0.000 0.778 37 E CB 2.256 31.959 29.700 0.005 0.000 1.220 37 E HN -0.159 nan 8.360 nan 0.000 0.431 38 V N 3.901 123.819 119.914 0.006 0.000 2.525 38 V HA 0.533 4.657 4.120 0.006 0.000 0.299 38 V C -0.605 175.491 176.094 0.004 0.000 1.034 38 V CA -0.695 61.608 62.300 0.005 0.000 0.863 38 V CB 1.746 33.573 31.823 0.006 0.000 0.999 38 V HN 0.589 nan 8.190 nan 0.000 0.423 39 R N 3.361 123.863 120.500 0.004 0.000 2.393 39 R HA 0.710 5.054 4.340 0.006 0.000 0.315 39 R C -1.307 174.996 176.300 0.005 0.000 0.952 39 R CA -0.678 55.425 56.100 0.004 0.000 0.842 39 R CB 2.402 32.704 30.300 0.003 0.000 1.163 39 R HN 0.488 nan 8.270 nan 0.000 0.450 40 V N 2.655 122.572 119.914 0.006 0.000 2.394 40 V HA 0.612 4.735 4.120 0.006 0.000 0.282 40 V C 0.597 176.696 176.094 0.009 0.000 1.031 40 V CA -0.314 61.990 62.300 0.007 0.000 0.881 40 V CB 1.477 33.303 31.823 0.006 0.000 0.982 40 V HN 1.008 nan 8.190 nan 0.000 0.451 41 G N 4.186 112.992 108.800 0.011 0.000 3.086 41 G HA2 0.677 4.641 3.960 0.006 0.000 0.282 41 G HA3 0.677 4.641 3.960 0.006 0.000 0.282 41 G C -1.305 173.604 174.900 0.016 0.000 1.343 41 G CA -0.840 44.269 45.100 0.015 0.000 0.895 41 G HN 0.536 nan 8.290 nan 0.000 0.557 42 K N -0.873 119.539 120.400 0.020 0.000 2.259 42 K HA 0.631 4.955 4.320 0.006 0.000 0.252 42 K C -1.310 175.305 176.600 0.025 0.000 0.936 42 K CA -0.740 55.558 56.287 0.019 0.000 0.810 42 K CB 2.680 35.190 32.500 0.017 0.000 1.143 42 K HN 0.343 nan 8.250 nan 0.000 0.427 43 V N 4.287 124.214 119.914 0.022 0.000 2.604 43 V HA 0.565 4.689 4.120 0.006 0.000 0.305 43 V C -1.805 174.304 176.094 0.024 0.000 1.043 43 V CA -0.811 61.506 62.300 0.027 0.000 0.888 43 V CB 1.246 33.085 31.823 0.026 0.000 0.995 43 V HN 0.561 nan 8.190 nan 0.000 0.429 44 L N 6.159 127.399 121.223 0.028 0.000 2.376 44 L HA 0.622 4.966 4.340 0.006 0.000 0.275 44 L C -0.297 176.596 176.870 0.038 0.000 0.987 44 L CA -0.213 54.642 54.840 0.025 0.000 0.828 44 L CB 2.036 44.102 42.059 0.011 0.000 1.249 44 L HN 0.556 nan 8.230 nan 0.000 0.409 45 E N 4.428 124.653 120.200 0.042 0.000 2.081 45 E HA 0.439 4.793 4.350 0.006 0.000 0.281 45 E C -0.903 175.743 176.600 0.076 0.000 0.986 45 E CA -0.384 56.051 56.400 0.059 0.000 0.796 45 E CB 1.664 31.392 29.700 0.046 0.000 1.085 45 E HN 0.260 nan 8.360 nan 0.000 0.398 46 I N 2.603 123.244 120.570 0.119 0.000 2.389 46 I HA 0.172 4.345 4.170 0.006 0.000 0.288 46 I C -0.170 176.126 176.117 0.298 0.000 0.999 46 I CA -0.859 60.542 61.300 0.168 0.000 1.129 46 I CB 1.757 39.831 38.000 0.124 0.000 1.288 46 I HN 0.076 nan 8.210 nan 0.000 0.444 47 V N 7.558 127.614 119.914 0.235 0.000 2.394 47 V HA 0.640 4.764 4.120 0.006 0.000 0.282 47 V C -0.443 175.832 176.094 0.301 0.000 1.031 47 V CA -0.454 61.958 62.300 0.186 0.000 0.881 47 V CB 0.843 32.710 31.823 0.074 0.000 0.982 47 V HN 0.629 nan 8.190 nan 0.000 0.451 48 F N 4.665 124.657 119.950 0.070 0.000 2.693 48 F HA 0.867 5.397 4.527 0.005 0.000 0.309 48 F C -3.146 172.728 175.800 0.125 0.000 1.129 48 F CA -2.430 55.613 58.000 0.070 0.000 0.948 48 F CB 1.744 40.775 39.000 0.051 0.000 1.315 48 F HN 0.301 nan 8.300 nan 0.000 0.447 49 P HA 0.657 nan 4.420 nan 0.000 0.284 49 P C -1.403 176.034 177.300 0.227 0.000 1.258 49 P CA -0.260 62.910 63.100 0.115 0.000 0.824 49 P CB 2.041 33.798 31.700 0.095 0.000 1.038 50 A N 1.232 124.197 122.820 0.242 0.000 2.610 50 A HA 0.377 4.701 4.320 0.006 0.000 0.291 50 A C 0.824 178.534 177.584 0.209 0.000 1.086 50 A CA -0.437 51.728 52.037 0.213 0.000 0.677 50 A CB 0.704 19.746 19.000 0.069 0.000 1.278 50 A HN 0.393 nan 8.150 nan 0.000 0.414 51 E N 0.285 120.556 120.200 0.118 0.000 2.072 51 E HA -0.077 4.276 4.350 0.006 0.000 0.191 51 E C 0.157 176.826 176.600 0.115 0.000 0.985 51 E CA 1.986 58.443 56.400 0.095 0.000 0.801 51 E CB -0.134 29.598 29.700 0.054 0.000 0.750 51 E HN 0.747 nan 8.360 nan 0.000 0.452 52 N N -2.235 116.512 118.700 0.078 0.000 3.020 52 N HA 0.025 4.768 4.740 0.006 0.000 0.248 52 N C 0.115 175.557 175.510 -0.113 0.000 1.480 52 N CA -0.566 52.533 53.050 0.082 0.000 0.874 52 N CB 0.478 38.992 38.487 0.046 0.000 1.433 52 N HN -0.147 nan 8.380 nan 0.000 0.530 53 L N 0.012 121.200 121.223 -0.058 0.000 2.127 53 L HA 0.090 4.433 4.340 0.006 0.000 0.211 53 L C 1.280 178.041 176.870 -0.182 0.000 1.089 53 L CA 1.675 56.392 54.840 -0.204 0.000 0.757 53 L CB -0.893 41.173 42.059 0.011 0.000 0.899 53 L HN 0.718 nan 8.230 nan 0.000 0.434 54 L N -0.645 120.526 121.223 -0.088 0.000 2.056 54 L HA -0.169 4.175 4.340 0.006 0.000 0.207 54 L C 2.543 179.375 176.870 -0.063 0.000 1.078 54 L CA 1.889 56.696 54.840 -0.055 0.000 0.749 54 L CB -0.888 41.157 42.059 -0.023 0.000 0.901 54 L HN 0.405 nan 8.230 nan 0.000 0.433 55 E N 0.003 120.160 120.200 -0.071 0.000 2.150 55 E HA -0.201 4.153 4.350 0.006 0.000 0.193 55 E C 2.193 178.766 176.600 -0.045 0.000 0.985 55 E CA 0.933 57.307 56.400 -0.043 0.000 0.814 55 E CB 0.036 29.725 29.700 -0.018 0.000 0.752 55 E HN 0.439 nan 8.360 nan 0.000 0.466 56 A N 1.357 124.074 122.820 -0.172 0.000 1.873 56 A HA -0.234 4.090 4.320 0.006 0.000 0.215 56 A C 2.100 179.716 177.584 0.052 0.000 1.186 56 A CA 1.623 53.586 52.037 -0.122 0.000 0.616 56 A CB -0.622 17.853 19.000 -0.875 0.000 0.823 56 A HN 0.440 nan 8.150 nan 0.000 0.442 57 E N -0.166 120.011 120.200 -0.040 0.000 2.058 57 E HA -0.255 4.098 4.350 0.006 0.000 0.194 57 E C 1.922 178.528 176.600 0.011 0.000 0.997 57 E CA 1.531 57.938 56.400 0.013 0.000 0.801 57 E CB -0.151 29.549 29.700 -0.000 0.000 0.746 57 E HN 0.739 nan 8.360 nan 0.000 0.450 58 E N 0.382 120.578 120.200 -0.007 0.000 2.033 58 E HA -0.236 4.118 4.350 0.006 0.000 0.199 58 E C 2.159 178.729 176.600 -0.050 0.000 1.011 58 E CA 1.752 58.142 56.400 -0.016 0.000 0.815 58 E CB 0.003 29.694 29.700 -0.015 0.000 0.755 58 E HN 0.168 nan 8.360 nan 0.000 0.451 59 K N 0.279 120.643 120.400 -0.060 0.000 2.063 59 K HA -0.149 4.175 4.320 0.006 0.000 0.208 59 K C 2.186 178.613 176.600 -0.288 0.000 1.048 59 K CA 1.125 57.311 56.287 -0.168 0.000 0.928 59 K CB -0.196 32.200 32.500 -0.174 0.000 0.713 59 K HN 0.088 nan 8.250 nan 0.000 0.442 60 A N 1.964 124.656 122.820 -0.214 0.000 1.883 60 A HA -0.248 4.076 4.320 0.006 0.000 0.217 60 A C 1.938 179.395 177.584 -0.211 0.000 1.186 60 A CA 1.793 53.710 52.037 -0.201 0.000 0.624 60 A CB -0.399 18.628 19.000 0.046 0.000 0.822 60 A HN 0.210 nan 8.150 nan 0.000 0.444 61 K N -0.138 120.184 120.400 -0.129 0.000 2.057 61 K HA 0.036 4.360 4.320 0.006 0.000 0.207 61 K C 1.367 177.779 176.600 -0.312 0.000 1.049 61 K CA 0.601 56.795 56.287 -0.155 0.000 0.931 61 K CB -0.497 32.036 32.500 0.055 0.000 0.714 61 K HN 0.538 nan 8.250 nan 0.000 0.440 65 A N 0.589 122.978 122.820 -0.719 0.000 2.019 65 A HA 0.289 4.613 4.320 0.006 0.000 0.219 65 A C 2.226 179.757 177.584 -0.088 0.000 1.164 65 A CA 1.581 53.519 52.037 -0.165 0.000 0.644 65 A CB -0.310 18.666 19.000 -0.041 0.000 0.805 65 A HN 0.498 nan 8.150 nan 0.000 0.449 66 L N -1.018 120.118 121.223 -0.145 0.000 2.179 66 L HA 0.023 4.367 4.340 0.006 0.000 0.208 66 L C 2.090 178.919 176.870 -0.068 0.000 1.096 66 L CA 0.846 55.632 54.840 -0.091 0.000 0.779 66 L CB -0.088 41.908 42.059 -0.106 0.000 0.922 66 L HN 0.391 nan 8.230 nan 0.000 0.443 67 L N -0.173 120.997 121.223 -0.088 0.000 2.341 67 L HA 0.132 4.475 4.340 0.006 0.000 0.214 67 L C 1.140 178.006 176.870 -0.007 0.000 1.115 67 L CA -0.082 54.729 54.840 -0.050 0.000 0.820 67 L CB -0.299 41.722 42.059 -0.064 0.000 0.944 67 L HN 0.127 nan 8.230 nan 0.000 0.452 68 A N 0.904 123.737 122.820 0.022 0.000 2.320 68 A HA 0.148 4.471 4.320 0.006 0.000 0.287 68 A C 0.123 177.736 177.584 0.049 0.000 1.181 68 A CA -0.364 51.715 52.037 0.070 0.000 0.831 68 A CB -0.002 19.101 19.000 0.172 0.000 1.102 68 A HN 0.257 nan 8.150 nan 0.000 0.513 69 N N 3.761 122.482 118.700 0.036 0.000 2.416 69 N HA 0.077 4.820 4.740 0.006 0.000 0.265 69 N C -1.761 173.765 175.510 0.028 0.000 1.195 69 N CA -1.332 51.732 53.050 0.024 0.000 0.943 69 N CB 0.992 39.489 38.487 0.017 0.000 1.115 69 N HN 0.224 nan 8.380 nan 0.000 0.481 70 P HA -0.194 nan 4.420 nan 0.000 0.218 70 P C 0.531 177.840 177.300 0.015 0.000 1.154 70 P CA 1.007 64.121 63.100 0.024 0.000 0.872 70 P CB 0.280 31.991 31.700 0.018 0.000 0.790 74 V N -1.558 118.368 119.914 0.020 0.000 3.007 74 V HA 0.793 4.917 4.120 0.006 0.000 0.311 74 V C -1.148 174.964 176.094 0.031 0.000 1.120 74 V CA -0.871 61.420 62.300 -0.016 0.000 0.980 74 V CB 1.031 32.808 31.823 -0.076 0.000 1.033 74 V HN 0.795 nan 8.190 nan 0.000 0.429 75 Y N 1.401 121.697 120.300 -0.006 0.000 2.602 75 Y HA 1.014 5.565 4.550 0.001 0.000 0.330 75 Y C -0.244 175.654 175.900 -0.003 0.000 1.114 75 Y CA -1.117 56.979 58.100 -0.006 0.000 1.182 75 Y CB 1.837 40.291 38.460 -0.010 0.000 1.305 75 Y HN 1.278 nan 8.280 nan 0.000 0.502 76 A N 2.151 125.102 122.820 0.218 0.000 2.491 76 A HA 0.503 4.826 4.320 0.006 0.000 0.293 76 A C -2.228 175.479 177.584 0.206 0.000 1.047 76 A CA -0.656 51.437 52.037 0.094 0.000 0.735 76 A CB 1.146 20.150 19.000 0.007 0.000 1.281 76 A HN 0.854 nan 8.150 nan 0.000 0.398 77 L N 2.250 123.598 121.223 0.208 0.000 2.401 77 L HA 0.392 4.735 4.340 0.006 0.000 0.283 77 L C 1.183 178.111 176.870 0.095 0.000 1.151 77 L CA 0.372 55.307 54.840 0.158 0.000 0.942 77 L CB 0.132 42.285 42.059 0.156 0.000 1.283 77 L HN 0.899 nan 8.230 nan 0.000 0.442 78 E N 3.460 123.709 120.200 0.081 0.000 2.106 78 E HA 0.140 4.494 4.350 0.006 0.000 0.192 78 E C 0.064 176.695 176.600 0.052 0.000 0.984 78 E CA 1.113 57.546 56.400 0.056 0.000 0.806 78 E CB 0.305 30.034 29.700 0.049 0.000 0.750 78 E HN 0.696 nan 8.360 nan 0.000 0.458 79 A N -0.668 122.190 122.820 0.063 0.000 2.604 79 A HA 0.620 4.944 4.320 0.006 0.000 0.295 79 A C -2.007 175.623 177.584 0.077 0.000 1.067 79 A CA -0.678 51.395 52.037 0.060 0.000 0.683 79 A CB 1.317 20.347 19.000 0.050 0.000 1.281 79 A HN 0.120 nan 8.150 nan 0.000 0.407 80 L N 1.478 122.746 121.223 0.075 0.000 2.562 80 L HA 0.752 5.096 4.340 0.006 0.000 0.266 80 L C -0.812 176.115 176.870 0.095 0.000 0.949 80 L CA -0.102 54.793 54.840 0.092 0.000 0.879 80 L CB 1.683 43.791 42.059 0.082 0.000 1.278 80 L HN 0.908 nan 8.230 nan 0.000 0.404 81 K N 2.594 123.062 120.400 0.113 0.000 2.532 81 K HA 0.554 4.878 4.320 0.006 0.000 0.265 81 K C -1.233 175.426 176.600 0.098 0.000 0.948 81 K CA -0.852 55.496 56.287 0.103 0.000 0.842 81 K CB 2.062 34.589 32.500 0.044 0.000 1.392 81 K HN 0.516 nan 8.250 nan 0.000 0.436 82 E N 2.515 122.730 120.200 0.026 0.000 2.354 82 E HA 0.173 4.527 4.350 0.006 0.000 0.269 82 E C -0.849 175.624 176.600 -0.211 0.000 1.036 82 E CA -0.543 55.690 56.400 -0.278 0.000 0.876 82 E CB 0.716 30.238 29.700 -0.297 0.000 1.009 82 E HN 0.433 nan 8.360 nan 0.000 0.416 83 L N 4.844 125.900 121.223 -0.279 0.000 2.344 83 L HA 0.442 4.786 4.340 0.006 0.000 0.272 83 L C -1.788 174.986 176.870 -0.161 0.000 1.035 83 L CA -2.134 52.605 54.840 -0.169 0.000 0.807 83 L CB 0.915 42.886 42.059 -0.146 0.000 1.237 83 L HN 0.582 nan 8.230 nan 0.000 0.442 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.046 63.100 -0.089 0.000 0.800 84 P CB 0.000 31.664 31.700 -0.061 0.000 0.726