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 2puk_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HKKTAFDLQG MEGEVAAVLT EWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.295 176.300 -0.008 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.000 1 M CB 0.000 32.589 32.600 -0.018 0.000 0.000 2 N N -0.591 118.100 118.700 -0.015 0.000 2.242 2 N HA 0.654 5.393 4.740 -0.000 0.000 0.292 2 N C -1.646 173.851 175.510 -0.021 0.000 1.125 2 N CA -0.718 52.323 53.050 -0.015 0.000 0.783 2 N CB 2.799 41.278 38.487 -0.014 0.000 1.558 2 N HN 0.215 nan 8.380 nan 0.000 0.472 3 V N 1.695 121.598 119.914 -0.019 0.000 2.475 3 V HA 0.305 4.424 4.120 -0.000 0.000 0.292 3 V C 1.392 177.470 176.094 -0.027 0.000 1.003 3 V CA 1.416 63.702 62.300 -0.024 0.000 1.120 3 V CB -0.277 31.535 31.823 -0.018 0.000 0.937 3 V HN 1.109 nan 8.190 nan 0.000 0.476 4 G N 4.046 112.824 108.800 -0.036 0.000 2.255 4 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.196 4 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.196 4 G C -0.197 174.679 174.900 -0.040 0.000 0.998 4 G CA -0.252 44.827 45.100 -0.036 0.000 0.656 4 G HN 0.678 nan 8.290 nan 0.000 0.490 5 D N 1.959 122.333 120.400 -0.042 0.000 2.382 5 D HA 0.379 5.018 4.640 -0.000 0.000 0.259 5 D C 0.865 177.130 176.300 -0.058 0.000 1.224 5 D CA -0.003 53.971 54.000 -0.043 0.000 0.894 5 D CB 0.486 41.263 40.800 -0.040 0.000 1.127 5 D HN 0.053 nan 8.370 nan 0.000 0.487 6 R N 2.428 122.898 120.500 -0.049 0.000 2.435 6 R HA 0.108 4.448 4.340 -0.000 0.000 0.325 6 R C -0.209 176.056 176.300 -0.059 0.000 1.149 6 R CA -0.147 55.921 56.100 -0.054 0.000 0.995 6 R CB -0.618 29.663 30.300 -0.033 0.000 1.008 6 R HN 0.305 nan 8.270 nan 0.000 0.470 7 V N 0.391 120.252 119.914 -0.088 0.000 2.966 7 V HA 0.652 4.772 4.120 -0.000 0.000 0.317 7 V C 0.285 176.330 176.094 -0.083 0.000 1.070 7 V CA -1.113 61.131 62.300 -0.093 0.000 1.008 7 V CB 2.426 34.174 31.823 -0.125 0.000 1.070 7 V HN 0.612 nan 8.190 nan 0.000 0.457 8 R N 1.344 121.797 120.500 -0.079 0.000 2.538 8 R HA 0.557 4.897 4.340 -0.000 0.000 0.292 8 R C -1.589 174.654 176.300 -0.095 0.000 1.008 8 R CA -0.621 55.455 56.100 -0.041 0.000 0.896 8 R CB 2.205 32.495 30.300 -0.017 0.000 1.187 8 R HN 0.772 nan 8.270 nan 0.000 0.440 9 V N 4.527 124.387 119.914 -0.090 0.000 2.434 9 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 9 V C 1.429 177.473 176.094 -0.083 0.000 1.005 9 V CA 0.679 62.878 62.300 -0.168 0.000 1.089 9 V CB 0.587 32.354 31.823 -0.092 0.000 0.978 9 V HN 0.950 nan 8.190 nan 0.000 0.474 10 T N 0.189 114.691 114.554 -0.087 0.000 3.040 10 T HA 0.213 4.562 4.350 -0.000 0.000 0.250 10 T C 0.653 175.335 174.700 -0.030 0.000 1.058 10 T CA -0.006 62.065 62.100 -0.047 0.000 0.988 10 T CB 0.302 69.144 68.868 -0.043 0.000 0.993 10 T HN 0.524 nan 8.240 nan 0.000 0.519 11 S N 0.894 116.582 115.700 -0.021 0.000 2.671 11 S HA 0.623 5.093 4.470 -0.000 0.000 0.299 11 S C -0.475 174.131 174.600 0.010 0.000 1.116 11 S CA -0.768 57.433 58.200 0.002 0.000 0.912 11 S CB 1.820 65.034 63.200 0.023 0.000 1.130 11 S HN 0.255 nan 8.310 nan 0.000 0.501 12 S N 1.277 116.979 115.700 0.003 0.000 2.443 12 S HA 0.377 4.847 4.470 -0.000 0.000 0.284 12 S C -0.827 173.785 174.600 0.019 0.000 1.206 12 S CA -0.307 57.885 58.200 -0.013 0.000 1.074 12 S CB -0.684 62.501 63.200 -0.025 0.000 0.963 12 S HN 0.440 nan 8.310 nan 0.000 0.501 13 V N 6.840 126.764 119.914 0.016 0.000 2.482 13 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 13 V C -0.555 175.513 176.094 -0.044 0.000 1.026 13 V CA -0.778 61.555 62.300 0.054 0.000 0.856 13 V CB 1.962 33.929 31.823 0.240 0.000 1.001 13 V HN 0.700 nan 8.190 nan 0.000 0.424 14 V N 6.191 126.063 119.914 -0.070 0.000 2.333 14 V HA 0.618 4.738 4.120 -0.000 0.000 0.274 14 V C 0.057 176.036 176.094 -0.192 0.000 1.028 14 V CA -0.507 61.692 62.300 -0.169 0.000 0.851 14 V CB 1.331 33.057 31.823 -0.163 0.000 1.000 14 V HN 0.704 nan 8.190 nan 0.000 0.456 15 V N 2.140 121.937 119.914 -0.196 0.000 3.046 15 V HA 0.620 4.740 4.120 -0.000 0.000 0.316 15 V C -0.334 175.653 176.094 -0.178 0.000 1.104 15 V CA -0.509 61.765 62.300 -0.044 0.000 1.006 15 V CB 1.878 33.921 31.823 0.366 0.000 1.058 15 V HN 0.590 nan 8.190 nan 0.000 0.440 16 Y N -0.447 120.051 120.300 0.330 0.000 2.467 16 Y HA 0.200 4.750 4.550 -0.000 0.000 0.259 16 Y C 2.154 178.264 175.900 0.350 0.000 1.084 16 Y CA 0.577 58.840 58.100 0.272 0.000 1.275 16 Y CB 0.034 38.587 38.460 0.156 0.000 1.208 16 Y HN 0.908 nan 8.280 nan 0.000 0.511 17 H N -1.217 118.060 119.070 0.344 0.000 2.547 17 H HA 0.041 4.597 4.556 -0.000 0.000 0.266 17 H C 0.139 175.652 175.328 0.309 0.000 0.988 17 H CA 0.237 56.463 56.048 0.297 0.000 1.147 17 H CB -1.177 28.749 29.762 0.273 0.000 1.365 17 H HN 0.279 nan 8.280 nan 0.000 0.589 18 H N 3.533 122.623 119.070 0.033 0.000 2.928 18 H HA -0.006 4.550 4.556 -0.000 0.000 0.338 18 H C -1.315 173.870 175.328 -0.238 0.000 1.047 18 H CA -0.988 54.874 56.048 -0.309 0.000 1.435 18 H CB 1.644 31.238 29.762 -0.279 0.000 1.428 18 H HN 0.176 nan 8.280 nan 0.000 0.590 19 P HA -0.103 nan 4.420 nan 0.000 0.219 19 P C 0.717 177.783 177.300 -0.390 0.000 1.150 19 P CA 1.080 63.925 63.100 -0.425 0.000 0.814 19 P CB 0.369 31.814 31.700 -0.424 0.000 0.787 20 E N -0.950 118.936 120.200 -0.524 0.000 2.371 20 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 20 E C 0.242 176.331 176.600 -0.851 0.000 1.012 20 E CA 0.754 56.770 56.400 -0.639 0.000 0.860 20 E CB -0.059 29.161 29.700 -0.800 0.000 0.811 20 E HN 0.584 nan 8.360 nan 0.000 0.502 21 H N 0.293 119.327 119.070 -0.060 0.000 2.712 21 H HA 0.283 4.839 4.556 -0.000 0.000 0.226 21 H C -0.551 174.791 175.328 0.023 0.000 1.422 21 H CA -0.303 55.694 56.048 -0.085 0.000 1.270 21 H CB 0.011 29.626 29.762 -0.246 0.000 1.891 21 H HN -0.138 nan 8.280 nan 0.000 0.518 22 K N 1.314 121.758 120.400 0.075 0.000 2.448 22 K HA -0.001 4.318 4.320 -0.000 0.000 0.278 22 K C 0.629 177.318 176.600 0.148 0.000 1.009 22 K CA 0.134 56.485 56.287 0.107 0.000 0.995 22 K CB 0.733 33.262 32.500 0.048 0.000 0.917 22 K HN 0.298 nan 8.250 nan 0.000 0.481 23 K N 0.247 120.768 120.400 0.203 0.000 3.048 23 K HA -0.207 4.113 4.320 -0.000 0.000 0.274 23 K C -0.939 175.827 176.600 0.277 0.000 1.098 23 K CA 1.290 57.705 56.287 0.214 0.000 0.807 23 K CB -1.462 31.106 32.500 0.113 0.000 1.217 23 K HN 0.724 nan 8.250 nan 0.000 0.477 24 T N -1.002 113.749 114.554 0.327 0.000 2.909 24 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 24 T C -0.487 174.322 174.700 0.182 0.000 1.073 24 T CA -0.476 61.795 62.100 0.286 0.000 0.999 24 T CB 1.937 70.904 68.868 0.165 0.000 1.098 24 T HN 0.192 nan 8.240 nan 0.000 0.477 25 A N 2.236 125.107 122.820 0.085 0.000 2.476 25 A HA 0.540 4.860 4.320 -0.000 0.000 0.275 25 A C -0.692 176.834 177.584 -0.097 0.000 1.133 25 A CA -0.031 51.874 52.037 -0.220 0.000 0.797 25 A CB -0.882 18.068 19.000 -0.083 0.000 1.081 25 A HN 0.717 nan 8.150 nan 0.000 0.510 26 F N 2.919 122.669 119.950 -0.333 0.000 2.518 26 F HA 0.402 4.928 4.527 -0.000 0.000 0.323 26 F C -0.624 175.011 175.800 -0.275 0.000 1.129 26 F CA -1.292 56.504 58.000 -0.339 0.000 0.920 26 F CB 1.674 40.395 39.000 -0.464 0.000 1.160 26 F HN 0.538 nan 8.300 nan 0.000 0.440 27 D N 6.138 125.941 120.400 -0.995 0.000 2.277 27 D HA 0.199 4.838 4.640 -0.000 0.000 0.249 27 D C 0.949 176.600 176.300 -1.082 0.000 1.134 27 D CA 0.031 53.569 54.000 -0.770 0.000 0.863 27 D CB 1.348 41.877 40.800 -0.451 0.000 1.143 27 D HN 0.772 nan 8.370 nan 0.000 0.458 28 L N 2.650 123.529 121.223 -0.573 0.000 2.179 28 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 28 L C 1.512 178.252 176.870 -0.218 0.000 1.096 28 L CA 0.283 54.904 54.840 -0.366 0.000 0.779 28 L CB -0.305 41.749 42.059 -0.008 0.000 0.922 28 L HN 0.489 nan 8.230 nan 0.000 0.443 29 Q N 1.236 120.939 119.800 -0.162 0.000 2.955 29 Q HA -0.086 4.254 4.340 -0.000 0.000 0.361 29 Q C 0.778 176.731 176.000 -0.078 0.000 1.060 29 Q CA 0.968 56.717 55.803 -0.089 0.000 1.177 29 Q CB -0.047 28.637 28.738 -0.089 0.000 0.991 29 Q HN 0.467 nan 8.270 nan 0.000 0.414 30 G N 3.397 112.179 108.800 -0.029 0.000 2.141 30 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.164 30 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.164 30 G C -0.202 174.722 174.900 0.039 0.000 1.009 30 G CA -0.039 45.060 45.100 -0.002 0.000 0.677 30 G HN 0.544 nan 8.290 nan 0.000 0.508 31 M N 0.151 119.796 119.600 0.075 0.000 2.644 31 M HA 0.627 5.107 4.480 -0.000 0.000 0.316 31 M C -0.043 176.456 176.300 0.332 0.000 1.200 31 M CA -0.521 54.887 55.300 0.180 0.000 0.944 31 M CB 1.809 34.449 32.600 0.067 0.000 1.691 31 M HN 0.189 nan 8.290 nan 0.000 0.471 32 E N 0.114 120.547 120.200 0.389 0.000 2.312 32 E HA 0.826 5.175 4.350 -0.000 0.000 0.267 32 E C -0.636 176.068 176.600 0.172 0.000 0.894 32 E CA -0.872 55.669 56.400 0.235 0.000 0.773 32 E CB 2.741 32.511 29.700 0.117 0.000 1.241 32 E HN 0.857 nan 8.360 nan 0.000 0.432 33 G N 1.119 109.859 108.800 -0.099 0.000 2.441 33 G HA2 0.242 4.202 3.960 -0.000 0.000 0.294 33 G HA3 0.242 4.202 3.960 -0.000 0.000 0.294 33 G C -1.456 173.299 174.900 -0.243 0.000 1.393 33 G CA -0.815 44.122 45.100 -0.273 0.000 0.796 33 G HN 0.394 nan 8.290 nan 0.000 0.494 34 E N -0.910 119.159 120.200 -0.219 0.000 2.283 34 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 34 E C -0.189 176.308 176.600 -0.172 0.000 1.031 34 E CA -0.573 55.735 56.400 -0.153 0.000 0.868 34 E CB 2.247 31.889 29.700 -0.098 0.000 1.094 34 E HN 0.230 nan 8.360 nan 0.000 0.401 35 V N 3.358 123.201 119.914 -0.117 0.000 2.415 35 V HA 0.043 4.163 4.120 -0.000 0.000 0.267 35 V C 0.891 176.938 176.094 -0.078 0.000 1.042 35 V CA 0.486 62.729 62.300 -0.094 0.000 1.000 35 V CB 0.490 32.276 31.823 -0.062 0.000 1.015 35 V HN 0.889 nan 8.190 nan 0.000 0.478 36 A N 4.609 127.376 122.820 -0.089 0.000 1.930 36 A HA 0.583 4.902 4.320 -0.000 0.000 0.215 36 A C 1.098 178.656 177.584 -0.043 0.000 1.176 36 A CA 1.229 53.226 52.037 -0.068 0.000 0.632 36 A CB 0.074 19.025 19.000 -0.081 0.000 0.819 36 A HN 1.204 nan 8.150 nan 0.000 0.445 37 A N -2.267 120.527 122.820 -0.043 0.000 2.601 37 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 37 A C -1.530 176.050 177.584 -0.005 0.000 1.075 37 A CA -0.282 51.746 52.037 -0.015 0.000 0.671 37 A CB 0.846 19.848 19.000 0.003 0.000 1.277 37 A HN 0.532 nan 8.150 nan 0.000 0.417 38 V N 1.665 121.588 119.914 0.015 0.000 2.357 38 V HA 0.295 4.414 4.120 -0.000 0.000 0.281 38 V C -0.531 175.593 176.094 0.049 0.000 1.015 38 V CA -0.079 62.240 62.300 0.031 0.000 0.827 38 V CB 0.944 32.782 31.823 0.024 0.000 1.018 38 V HN 0.657 nan 8.190 nan 0.000 0.432 39 L N 5.151 126.416 121.223 0.070 0.000 2.536 39 L HA 0.205 4.544 4.340 -0.000 0.000 0.282 39 L C 1.481 178.398 176.870 0.077 0.000 1.174 39 L CA 0.355 55.247 54.840 0.088 0.000 0.989 39 L CB 0.018 42.146 42.059 0.115 0.000 1.311 39 L HN 0.870 nan 8.230 nan 0.000 0.455 40 T N -2.572 112.023 114.554 0.070 0.000 2.964 40 T HA 0.240 4.590 4.350 -0.000 0.000 0.249 40 T C 0.575 175.318 174.700 0.072 0.000 1.000 40 T CA -0.252 61.885 62.100 0.061 0.000 0.992 40 T CB 0.602 69.496 68.868 0.044 0.000 1.087 40 T HN 0.290 nan 8.240 nan 0.000 0.489 41 E N 0.373 120.624 120.200 0.085 0.000 2.293 41 E HA 0.275 4.625 4.350 -0.000 0.000 0.270 41 E C -1.738 174.969 176.600 0.177 0.000 0.879 41 E CA -0.674 55.786 56.400 0.100 0.000 0.756 41 E CB 2.332 32.058 29.700 0.043 0.000 1.208 41 E HN 0.459 nan 8.360 nan 0.000 0.428 42 W N 4.000 125.305 121.300 0.009 0.000 2.318 42 W HA 0.178 4.838 4.660 -0.000 0.000 0.315 42 W C -0.536 175.987 176.519 0.007 0.000 1.033 42 W CA -0.576 56.774 57.345 0.009 0.000 1.275 42 W CB 0.776 30.241 29.460 0.009 0.000 1.250 42 W HN 0.670 nan 8.180 nan 0.000 0.421 43 Q N 4.201 123.645 119.800 -0.594 0.000 2.439 43 Q HA -0.217 4.122 4.340 -0.000 0.000 0.325 43 Q C 1.119 176.977 176.000 -0.238 0.000 1.372 43 Q CA 1.279 56.751 55.803 -0.552 0.000 0.909 43 Q CB -1.542 26.686 28.738 -0.850 0.000 1.167 43 Q HN 1.053 nan 8.270 nan 0.000 0.418 44 G N -0.030 108.693 108.800 -0.129 0.000 2.203 44 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 44 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 44 G C -0.043 174.851 174.900 -0.011 0.000 1.012 44 G CA 0.719 45.786 45.100 -0.055 0.000 0.749 44 G HN 0.375 nan 8.290 nan 0.000 0.512 45 R N 0.240 120.756 120.500 0.026 0.000 2.637 45 R HA 0.451 4.790 4.340 -0.000 0.000 0.291 45 R C -2.659 173.700 176.300 0.099 0.000 0.963 45 R CA -2.074 54.073 56.100 0.078 0.000 0.901 45 R CB 2.153 32.536 30.300 0.138 0.000 1.160 45 R HN 0.087 nan 8.270 nan 0.000 0.457 46 P HA 0.124 nan 4.420 nan 0.000 0.271 46 P C -0.631 176.714 177.300 0.076 0.000 1.226 46 P CA -0.061 63.079 63.100 0.066 0.000 0.765 46 P CB 0.653 32.380 31.700 0.045 0.000 0.835 47 I N 2.847 123.462 120.570 0.076 0.000 2.603 47 I HA 0.168 4.338 4.170 -0.000 0.000 0.300 47 I C 1.239 177.383 176.117 0.045 0.000 1.017 47 I CA -0.129 61.211 61.300 0.066 0.000 1.098 47 I CB 1.788 39.843 38.000 0.091 0.000 1.279 47 I HN 0.332 nan 8.210 nan 0.000 0.437 48 S N 3.802 119.519 115.700 0.029 0.000 2.575 48 S HA 0.483 4.952 4.470 -0.000 0.000 0.237 48 S C 0.624 175.233 174.600 0.016 0.000 0.975 48 S CA -0.289 57.923 58.200 0.020 0.000 0.960 48 S CB -0.110 63.097 63.200 0.011 0.000 0.822 48 S HN 0.681 nan 8.310 nan 0.000 0.472 49 A N 3.145 125.978 122.820 0.021 0.000 2.565 49 A HA 0.236 4.556 4.320 -0.000 0.000 0.237 49 A C 1.216 178.815 177.584 0.025 0.000 1.053 49 A CA 0.175 52.223 52.037 0.018 0.000 0.755 49 A CB -0.039 18.984 19.000 0.038 0.000 0.980 49 A HN 0.674 nan 8.150 nan 0.000 0.506 50 N N 1.589 120.297 118.700 0.014 0.000 2.230 50 N HA 0.112 4.852 4.740 -0.000 0.000 0.202 50 N C -0.434 175.100 175.510 0.039 0.000 1.119 50 N CA 0.263 53.327 53.050 0.023 0.000 0.851 50 N CB 0.024 38.518 38.487 0.011 0.000 0.990 50 N HN 0.516 nan 8.380 nan 0.000 0.497 51 L N 0.731 121.986 121.223 0.053 0.000 2.725 51 L HA 0.380 4.719 4.340 -0.000 0.000 0.270 51 L C -1.809 175.155 176.870 0.156 0.000 1.422 51 L CA -1.066 53.831 54.840 0.095 0.000 0.770 51 L CB 1.818 43.914 42.059 0.062 0.000 1.081 51 L HN -0.151 nan 8.230 nan 0.000 0.527 52 P HA -0.069 nan 4.420 nan 0.000 0.221 52 P C 0.710 178.075 177.300 0.108 0.000 1.150 52 P CA 0.750 63.923 63.100 0.121 0.000 0.800 52 P CB 0.465 32.215 31.700 0.083 0.000 0.787 53 V N 2.583 122.566 119.914 0.114 0.000 2.387 53 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 53 V C 0.628 176.753 176.094 0.052 0.000 1.054 53 V CA -0.461 61.893 62.300 0.089 0.000 0.967 53 V CB 0.012 31.907 31.823 0.120 0.000 1.036 53 V HN -0.054 nan 8.190 nan 0.000 0.481 54 L N 8.031 129.208 121.223 -0.076 0.000 2.281 54 L HA 0.490 4.829 4.340 -0.000 0.000 0.285 54 L C -0.179 176.617 176.870 -0.123 0.000 1.074 54 L CA 0.479 55.173 54.840 -0.242 0.000 0.817 54 L CB 1.259 43.128 42.059 -0.316 0.000 1.168 54 L HN 0.393 nan 8.230 nan 0.000 0.434 55 V N 5.506 125.374 119.914 -0.077 0.000 2.417 55 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 55 V C -0.002 175.895 176.094 -0.328 0.000 1.024 55 V CA -0.873 61.318 62.300 -0.181 0.000 0.861 55 V CB 1.444 33.189 31.823 -0.129 0.000 0.985 55 V HN 0.712 nan 8.190 nan 0.000 0.436 56 K N 3.350 123.533 120.400 -0.362 0.000 2.156 56 K HA 0.683 5.003 4.320 -0.000 0.000 0.271 56 K C -1.241 175.138 176.600 -0.368 0.000 0.995 56 K CA -0.284 55.855 56.287 -0.246 0.000 0.890 56 K CB 0.915 33.350 32.500 -0.108 0.000 1.073 56 K HN 0.465 nan 8.250 nan 0.000 0.454 57 F N 0.705 120.722 119.950 0.112 0.000 2.780 57 F HA 0.345 4.872 4.527 -0.000 0.000 0.394 57 F C 0.749 176.653 175.800 0.173 0.000 1.244 57 F CA -0.882 57.238 58.000 0.201 0.000 1.133 57 F CB 0.417 39.666 39.000 0.415 0.000 1.528 57 F HN 0.453 nan 8.300 nan 0.000 0.496 58 E N -0.159 120.286 120.200 0.409 0.000 2.416 58 E HA 0.104 4.454 4.350 -0.000 0.000 0.254 58 E C -0.666 176.051 176.600 0.194 0.000 1.241 58 E CA -0.038 56.497 56.400 0.225 0.000 0.969 58 E CB 0.043 29.840 29.700 0.162 0.000 0.999 58 E HN 0.442 nan 8.360 nan 0.000 0.481 59 Q N 0.138 119.994 119.800 0.093 0.000 2.481 59 Q HA -0.283 4.057 4.340 -0.000 0.000 0.272 59 Q C -0.924 175.119 176.000 0.072 0.000 1.157 59 Q CA 0.804 56.627 55.803 0.034 0.000 0.935 59 Q CB -1.663 27.035 28.738 -0.067 0.000 1.338 59 Q HN 0.504 nan 8.270 nan 0.000 0.494 60 R N -1.675 118.892 120.500 0.112 0.000 3.205 60 R HA -0.196 4.143 4.340 -0.000 0.000 0.249 60 R C -0.916 175.498 176.300 0.190 0.000 0.937 60 R CA 0.977 57.147 56.100 0.116 0.000 0.641 60 R CB -2.056 28.286 30.300 0.070 0.000 1.114 60 R HN 0.330 nan 8.270 nan 0.000 0.451 61 F N 1.394 121.389 119.950 0.076 0.000 2.477 61 F HA 0.450 4.977 4.527 -0.001 0.000 0.335 61 F C -0.281 175.672 175.800 0.256 0.000 1.130 61 F CA -1.057 57.002 58.000 0.097 0.000 0.948 61 F CB 1.118 40.138 39.000 0.032 0.000 1.154 61 F HN -0.075 nan 8.300 nan 0.000 0.439 62 K N 5.115 125.261 120.400 -0.423 0.000 2.207 62 K HA 0.903 5.223 4.320 -0.000 0.000 0.255 62 K C -1.300 175.061 176.600 -0.397 0.000 0.941 62 K CA -1.143 54.964 56.287 -0.301 0.000 0.825 62 K CB 2.062 34.515 32.500 -0.079 0.000 1.119 62 K HN 0.656 nan 8.250 nan 0.000 0.430 63 A N 2.193 124.910 122.820 -0.172 0.000 2.488 63 A HA 0.468 4.788 4.320 -0.000 0.000 0.298 63 A C -1.675 175.733 177.584 -0.294 0.000 1.044 63 A CA -0.845 51.133 52.037 -0.099 0.000 0.693 63 A CB 0.588 19.547 19.000 -0.069 0.000 1.272 63 A HN 0.770 nan 8.150 nan 0.000 0.402 64 H N 0.280 119.112 119.070 -0.397 0.000 2.487 64 H HA 0.731 5.287 4.556 -0.000 0.000 0.333 64 H C -0.963 174.010 175.328 -0.593 0.000 1.114 64 H CA 0.283 56.148 56.048 -0.305 0.000 1.310 64 H CB 0.776 30.442 29.762 -0.159 0.000 1.462 64 H HN 0.531 nan 8.280 nan 0.000 0.516 65 F N -0.319 119.712 119.950 0.136 0.000 2.629 65 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 65 F C 0.381 176.225 175.800 0.072 0.000 1.081 65 F CA -1.250 56.808 58.000 0.096 0.000 0.954 65 F CB 1.417 40.464 39.000 0.078 0.000 1.337 65 F HN 0.288 nan 8.300 nan 0.000 0.474 66 R N 1.217 121.875 120.500 0.264 0.000 2.707 66 R HA 0.203 4.543 4.340 -0.000 0.000 0.270 66 R C -1.844 174.542 176.300 0.143 0.000 1.083 66 R CA -1.242 54.953 56.100 0.159 0.000 1.182 66 R CB -0.014 30.356 30.300 0.116 0.000 1.084 66 R HN 0.276 nan 8.270 nan 0.000 0.528 67 P HA -0.154 nan 4.420 nan 0.000 0.217 67 P C 0.076 177.397 177.300 0.035 0.000 1.150 67 P CA 1.276 64.410 63.100 0.057 0.000 0.832 67 P CB 0.060 31.785 31.700 0.041 0.000 0.787 68 D N -1.049 119.374 120.400 0.039 0.000 2.325 68 D HA -0.046 4.594 4.640 -0.000 0.000 0.234 68 D C 0.940 177.255 176.300 0.024 0.000 1.122 68 D CA 0.244 54.258 54.000 0.023 0.000 0.850 68 D CB -0.816 39.998 40.800 0.023 0.000 0.921 68 D HN 0.227 nan 8.370 nan 0.000 0.513 69 E N -0.293 119.928 120.200 0.036 0.000 2.498 69 E HA 0.139 4.488 4.350 -0.000 0.000 0.203 69 E C 0.333 176.874 176.600 -0.098 0.000 1.013 69 E CA -0.093 56.324 56.400 0.028 0.000 0.927 69 E CB 1.223 31.021 29.700 0.164 0.000 1.012 69 E HN 0.315 nan 8.360 nan 0.000 0.482 70 V N -2.644 117.201 119.914 -0.115 0.000 3.141 70 V HA 0.723 4.842 4.120 -0.000 0.000 0.312 70 V C -0.350 175.686 176.094 -0.096 0.000 1.157 70 V CA -0.713 61.480 62.300 -0.178 0.000 1.041 70 V CB 2.111 33.775 31.823 -0.265 0.000 1.071 70 V HN -0.150 nan 8.190 nan 0.000 0.441 71 T N 1.411 115.911 114.554 -0.091 0.000 2.923 71 T HA 0.580 4.930 4.350 -0.000 0.000 0.311 71 T C -0.506 174.162 174.700 -0.053 0.000 1.183 71 T CA -0.528 61.538 62.100 -0.057 0.000 1.020 71 T CB 1.731 70.574 68.868 -0.042 0.000 1.165 71 T HN 0.801 nan 8.240 nan 0.000 0.482 72 L N 2.213 123.412 121.223 -0.040 0.000 2.473 72 L HA 0.424 4.763 4.340 -0.000 0.000 0.265 72 L C 1.119 177.973 176.870 -0.028 0.000 1.243 72 L CA -0.075 54.744 54.840 -0.034 0.000 0.822 72 L CB 0.118 42.161 42.059 -0.026 0.000 1.101 72 L HN 0.741 nan 8.230 nan 0.000 0.507 73 I N 0.000 120.556 120.570 -0.024 0.000 2.984 73 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 73 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 73 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494