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 2pu9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HKKTAFDLQG MEGEVAAVLT EWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLIE 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 0.000 176.292 176.300 -0.013 0.000 0.000 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.000 1 M CB 0.000 32.591 32.600 -0.015 0.000 0.000 2 N N -0.487 118.201 118.700 -0.020 0.000 2.240 2 N HA 0.671 5.408 4.740 -0.005 0.000 0.302 2 N C -1.603 173.890 175.510 -0.029 0.000 1.106 2 N CA -0.434 52.603 53.050 -0.021 0.000 0.778 2 N CB 2.314 40.789 38.487 -0.020 0.000 1.431 2 N HN 0.433 nan 8.380 nan 0.000 0.479 3 V N 2.313 122.210 119.914 -0.028 0.000 2.599 3 V HA 0.309 4.426 4.120 -0.005 0.000 0.300 3 V C 1.499 177.570 176.094 -0.038 0.000 1.034 3 V CA 1.740 64.019 62.300 -0.035 0.000 1.115 3 V CB 0.256 32.061 31.823 -0.031 0.000 0.934 3 V HN 1.040 nan 8.190 nan 0.000 0.485 4 G N 3.801 112.572 108.800 -0.048 0.000 2.238 4 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.217 4 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.217 4 G C -0.033 174.837 174.900 -0.050 0.000 0.996 4 G CA -0.066 45.007 45.100 -0.046 0.000 0.632 4 G HN 0.652 nan 8.290 nan 0.000 0.503 5 D N 0.708 121.076 120.400 -0.052 0.000 2.443 5 D HA 0.443 5.079 4.640 -0.005 0.000 0.239 5 D C 0.822 177.079 176.300 -0.071 0.000 1.136 5 D CA 0.180 54.148 54.000 -0.054 0.000 0.879 5 D CB 0.838 41.608 40.800 -0.051 0.000 1.195 5 D HN 0.335 nan 8.370 nan 0.000 0.443 6 R N 1.347 121.809 120.500 -0.062 0.000 2.297 6 R HA 0.477 4.814 4.340 -0.005 0.000 0.308 6 R C -0.947 175.308 176.300 -0.076 0.000 1.029 6 R CA -0.566 55.491 56.100 -0.071 0.000 0.929 6 R CB 0.564 30.836 30.300 -0.046 0.000 1.046 6 R HN 0.266 nan 8.270 nan 0.000 0.461 7 V N 0.892 120.743 119.914 -0.104 0.000 3.078 7 V HA 0.716 4.833 4.120 -0.005 0.000 0.311 7 V C -0.882 175.158 176.094 -0.089 0.000 1.138 7 V CA -1.150 61.086 62.300 -0.106 0.000 1.007 7 V CB 2.137 33.869 31.823 -0.151 0.000 1.045 7 V HN 0.782 nan 8.190 nan 0.000 0.432 8 R N 1.256 121.710 120.500 -0.076 0.000 2.599 8 R HA 0.746 5.083 4.340 -0.005 0.000 0.295 8 R C -1.469 174.780 176.300 -0.085 0.000 0.963 8 R CA -0.668 55.407 56.100 -0.041 0.000 0.883 8 R CB 2.265 32.552 30.300 -0.022 0.000 1.171 8 R HN 0.773 nan 8.270 nan 0.000 0.450 9 V N 4.167 124.040 119.914 -0.068 0.000 2.415 9 V HA 0.057 4.174 4.120 -0.005 0.000 0.267 9 V C 1.133 177.196 176.094 -0.052 0.000 1.042 9 V CA 0.288 62.518 62.300 -0.116 0.000 1.000 9 V CB 0.841 32.635 31.823 -0.048 0.000 1.015 9 V HN 0.997 nan 8.190 nan 0.000 0.478 10 T N -0.002 114.524 114.554 -0.047 0.000 3.092 10 T HA 0.259 4.606 4.350 -0.005 0.000 0.258 10 T C 0.557 175.255 174.700 -0.003 0.000 1.031 10 T CA -0.204 61.883 62.100 -0.023 0.000 0.925 10 T CB 0.211 69.064 68.868 -0.023 0.000 1.036 10 T HN 0.467 nan 8.240 nan 0.000 0.544 11 S N 0.960 116.670 115.700 0.017 0.000 2.599 11 S HA 0.630 5.097 4.470 -0.005 0.000 0.294 11 S C -0.449 174.175 174.600 0.039 0.000 1.094 11 S CA -0.734 57.487 58.200 0.034 0.000 0.931 11 S CB 1.932 65.168 63.200 0.061 0.000 1.093 11 S HN 0.322 nan 8.310 nan 0.000 0.488 12 S N 1.420 117.134 115.700 0.024 0.000 2.488 12 S HA 0.372 4.839 4.470 -0.005 0.000 0.278 12 S C -0.771 173.850 174.600 0.035 0.000 1.259 12 S CA -0.293 57.911 58.200 0.006 0.000 1.061 12 S CB -0.437 62.759 63.200 -0.007 0.000 0.910 12 S HN 0.463 nan 8.310 nan 0.000 0.491 13 V N 6.994 126.926 119.914 0.030 0.000 2.445 13 V HA 0.297 4.414 4.120 -0.005 0.000 0.283 13 V C -0.456 175.624 176.094 -0.023 0.000 1.014 13 V CA -0.781 61.554 62.300 0.059 0.000 0.852 13 V CB 1.625 33.571 31.823 0.205 0.000 1.021 13 V HN 0.718 nan 8.190 nan 0.000 0.435 14 V N 6.201 126.095 119.914 -0.033 0.000 2.406 14 V HA 0.518 4.635 4.120 -0.005 0.000 0.272 14 V C 0.219 176.272 176.094 -0.068 0.000 1.043 14 V CA -0.258 61.979 62.300 -0.105 0.000 0.915 14 V CB 1.547 33.314 31.823 -0.093 0.000 0.988 14 V HN 0.708 nan 8.190 nan 0.000 0.466 15 V N 3.028 122.882 119.914 -0.101 0.000 3.046 15 V HA 0.611 4.728 4.120 -0.005 0.000 0.316 15 V C -0.533 175.506 176.094 -0.092 0.000 1.104 15 V CA -0.535 61.825 62.300 0.100 0.000 1.006 15 V CB 2.002 34.065 31.823 0.399 0.000 1.058 15 V HN 0.620 nan 8.190 nan 0.000 0.440 16 Y N 0.572 121.069 120.300 0.328 0.000 2.588 16 Y HA 0.341 4.888 4.550 -0.004 0.000 0.247 16 Y C 1.547 177.635 175.900 0.313 0.000 1.157 16 Y CA 0.134 58.388 58.100 0.256 0.000 1.215 16 Y CB 0.185 38.740 38.460 0.160 0.000 1.245 16 Y HN 0.930 nan 8.280 nan 0.000 0.534 17 H N -2.545 116.718 119.070 0.322 0.000 2.542 17 H HA 0.182 4.735 4.556 -0.005 0.000 0.283 17 H C -0.105 175.413 175.328 0.316 0.000 1.059 17 H CA -0.179 56.045 56.048 0.294 0.000 1.162 17 H CB -0.603 29.328 29.762 0.282 0.000 1.539 17 H HN 0.219 nan 8.280 nan 0.000 0.543 18 H N 4.361 123.358 119.070 -0.121 0.000 2.803 18 H HA 0.050 4.603 4.556 -0.005 0.000 0.330 18 H C -1.404 173.794 175.328 -0.217 0.000 1.057 18 H CA -1.360 54.427 56.048 -0.436 0.000 1.458 18 H CB 1.840 31.231 29.762 -0.618 0.000 1.470 18 H HN 0.144 nan 8.280 nan 0.000 0.560 19 P HA -0.146 nan 4.420 nan 0.000 0.219 19 P C 0.427 177.634 177.300 -0.155 0.000 1.146 19 P CA 1.162 64.130 63.100 -0.219 0.000 0.808 19 P CB 0.522 32.083 31.700 -0.232 0.000 0.779 20 E N -1.225 118.916 120.200 -0.098 0.000 2.476 20 E HA 0.043 4.389 4.350 -0.005 0.000 0.196 20 E C 0.405 176.566 176.600 -0.732 0.000 1.029 20 E CA 0.231 56.425 56.400 -0.342 0.000 0.896 20 E CB -0.113 29.352 29.700 -0.391 0.000 1.012 20 E HN 0.582 nan 8.360 nan 0.000 0.475 21 H N 0.125 119.087 119.070 -0.181 0.000 2.924 21 H HA 0.214 4.767 4.556 -0.006 0.000 0.229 21 H C -0.324 174.956 175.328 -0.079 0.000 1.345 21 H CA -0.319 55.585 56.048 -0.240 0.000 1.044 21 H CB 0.355 29.804 29.762 -0.522 0.000 2.221 21 H HN -0.115 nan 8.280 nan 0.000 0.574 22 K N 1.871 122.286 120.400 0.024 0.000 2.491 22 K HA -0.084 4.233 4.320 -0.005 0.000 0.279 22 K C 0.595 177.264 176.600 0.115 0.000 1.026 22 K CA 0.451 56.781 56.287 0.072 0.000 1.070 22 K CB 0.588 33.109 32.500 0.035 0.000 0.887 22 K HN 0.357 nan 8.250 nan 0.000 0.481 23 K N -0.234 120.277 120.400 0.186 0.000 3.193 23 K HA -0.195 4.121 4.320 -0.005 0.000 0.294 23 K C -0.528 176.252 176.600 0.299 0.000 1.185 23 K CA 1.118 57.546 56.287 0.236 0.000 0.866 23 K CB -1.557 31.025 32.500 0.136 0.000 1.227 23 K HN 0.613 nan 8.250 nan 0.000 0.467 24 T N 0.352 115.049 114.554 0.239 0.000 2.863 24 T HA 0.561 4.908 4.350 -0.005 0.000 0.285 24 T C -0.202 174.473 174.700 -0.042 0.000 1.009 24 T CA -0.290 61.908 62.100 0.163 0.000 0.989 24 T CB 1.752 70.679 68.868 0.099 0.000 1.004 24 T HN 0.290 nan 8.240 nan 0.000 0.455 25 A N 2.687 125.407 122.820 -0.167 0.000 2.548 25 A HA 0.496 4.812 4.320 -0.005 0.000 0.247 25 A C -0.640 176.826 177.584 -0.196 0.000 1.067 25 A CA 0.172 51.913 52.037 -0.493 0.000 0.757 25 A CB -0.588 18.277 19.000 -0.225 0.000 0.996 25 A HN 0.705 nan 8.150 nan 0.000 0.504 26 F N 2.855 122.530 119.950 -0.458 0.000 2.617 26 F HA 0.349 4.872 4.527 -0.006 0.000 0.325 26 F C -0.873 174.721 175.800 -0.343 0.000 1.179 26 F CA -1.415 56.311 58.000 -0.456 0.000 0.965 26 F CB 1.642 40.245 39.000 -0.662 0.000 1.232 26 F HN 0.569 nan 8.300 nan 0.000 0.461 27 D N 6.096 126.100 120.400 -0.660 0.000 2.317 27 D HA 0.206 4.842 4.640 -0.005 0.000 0.252 27 D C 0.970 176.756 176.300 -0.858 0.000 1.174 27 D CA 0.071 53.736 54.000 -0.558 0.000 0.866 27 D CB 1.195 41.802 40.800 -0.322 0.000 1.127 27 D HN 0.766 nan 8.370 nan 0.000 0.467 28 L N 2.667 123.549 121.223 -0.568 0.000 2.552 28 L HA 0.024 4.360 4.340 -0.005 0.000 0.227 28 L C 1.451 178.175 176.870 -0.244 0.000 1.146 28 L CA 0.111 54.671 54.840 -0.466 0.000 0.858 28 L CB -0.287 41.715 42.059 -0.094 0.000 0.969 28 L HN 0.425 nan 8.230 nan 0.000 0.451 29 Q N 0.711 120.402 119.800 -0.182 0.000 2.283 29 Q HA 0.089 4.426 4.340 -0.005 0.000 0.301 29 Q C 1.185 177.119 176.000 -0.110 0.000 1.063 29 Q CA 1.174 56.917 55.803 -0.099 0.000 0.952 29 Q CB 0.379 29.067 28.738 -0.082 0.000 1.166 29 Q HN 0.379 nan 8.270 nan 0.000 0.381 30 G N 2.928 111.693 108.800 -0.058 0.000 2.234 30 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.235 30 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.235 30 G C 0.139 175.035 174.900 -0.007 0.000 0.997 30 G CA 0.127 45.204 45.100 -0.039 0.000 0.623 30 G HN 0.580 nan 8.290 nan 0.000 0.514 31 M N 0.986 120.584 119.600 -0.004 0.000 2.241 31 M HA 0.486 4.963 4.480 -0.005 0.000 0.335 31 M C 0.273 176.709 176.300 0.227 0.000 1.122 31 M CA 0.405 55.758 55.300 0.089 0.000 1.164 31 M CB 0.777 33.366 32.600 -0.017 0.000 1.459 31 M HN 0.210 nan 8.290 nan 0.000 0.461 32 E N 0.362 120.729 120.200 0.278 0.000 2.199 32 E HA 0.662 5.009 4.350 -0.005 0.000 0.269 32 E C -0.396 176.330 176.600 0.208 0.000 0.899 32 E CA -0.572 55.945 56.400 0.196 0.000 0.772 32 E CB 2.196 31.952 29.700 0.094 0.000 1.155 32 E HN 0.833 nan 8.360 nan 0.000 0.408 33 G N 1.551 110.289 108.800 -0.102 0.000 2.870 33 G HA2 0.382 4.339 3.960 -0.005 0.000 0.299 33 G HA3 0.382 4.339 3.960 -0.005 0.000 0.299 33 G C -1.398 173.308 174.900 -0.323 0.000 1.324 33 G CA -0.485 44.343 45.100 -0.455 0.000 0.808 33 G HN 0.446 nan 8.290 nan 0.000 0.535 34 E N -0.417 119.576 120.200 -0.345 0.000 2.222 34 E HA 0.502 4.848 4.350 -0.005 0.000 0.267 34 E C -0.786 175.688 176.600 -0.210 0.000 0.884 34 E CA -0.644 55.632 56.400 -0.208 0.000 0.764 34 E CB 2.412 32.032 29.700 -0.134 0.000 1.169 34 E HN 0.213 nan 8.360 nan 0.000 0.413 35 V N 3.880 123.704 119.914 -0.150 0.000 2.485 35 V HA 0.052 4.168 4.120 -0.005 0.000 0.287 35 V C 0.970 177.008 176.094 -0.093 0.000 1.022 35 V CA 1.040 63.271 62.300 -0.115 0.000 1.067 35 V CB 0.770 32.547 31.823 -0.077 0.000 0.967 35 V HN 0.881 nan 8.190 nan 0.000 0.479 36 A N 4.232 126.998 122.820 -0.091 0.000 2.063 36 A HA 0.761 5.078 4.320 -0.005 0.000 0.211 36 A C 0.906 178.461 177.584 -0.048 0.000 1.177 36 A CA 0.833 52.827 52.037 -0.071 0.000 0.759 36 A CB 0.221 19.172 19.000 -0.082 0.000 0.857 36 A HN 1.366 nan 8.150 nan 0.000 0.468 37 A N -1.821 120.974 122.820 -0.042 0.000 2.583 37 A HA 0.537 4.854 4.320 -0.005 0.000 0.292 37 A C -1.667 175.917 177.584 0.000 0.000 1.045 37 A CA -0.283 51.744 52.037 -0.017 0.000 0.672 37 A CB 0.529 19.527 19.000 -0.004 0.000 1.283 37 A HN 0.545 nan 8.150 nan 0.000 0.419 38 V N 2.191 122.115 119.914 0.016 0.000 2.349 38 V HA 0.335 4.452 4.120 -0.005 0.000 0.284 38 V C -0.299 175.826 176.094 0.051 0.000 1.014 38 V CA -0.266 62.054 62.300 0.034 0.000 0.826 38 V CB 1.253 33.090 31.823 0.023 0.000 1.009 38 V HN 0.702 nan 8.190 nan 0.000 0.431 39 L N 5.531 126.800 121.223 0.077 0.000 2.485 39 L HA 0.251 4.588 4.340 -0.005 0.000 0.279 39 L C 1.337 178.254 176.870 0.078 0.000 1.124 39 L CA 0.380 55.276 54.840 0.094 0.000 0.888 39 L CB 0.415 42.548 42.059 0.124 0.000 1.217 39 L HN 0.918 nan 8.230 nan 0.000 0.464 40 T N -1.226 113.371 114.554 0.072 0.000 3.115 40 T HA 0.271 4.617 4.350 -0.005 0.000 0.256 40 T C 0.483 175.226 174.700 0.071 0.000 0.970 40 T CA -0.286 61.849 62.100 0.059 0.000 1.010 40 T CB 0.653 69.545 68.868 0.040 0.000 1.151 40 T HN 0.491 nan 8.240 nan 0.000 0.479 41 E N -0.612 119.638 120.200 0.084 0.000 2.449 41 E HA 0.410 4.757 4.350 -0.005 0.000 0.278 41 E C -1.998 174.704 176.600 0.170 0.000 0.992 41 E CA -1.015 55.450 56.400 0.109 0.000 0.807 41 E CB 2.093 31.829 29.700 0.061 0.000 1.350 41 E HN 0.320 nan 8.360 nan 0.000 0.462 42 W N 2.552 123.857 121.300 0.008 0.000 2.393 42 W HA 0.212 4.871 4.660 -0.002 0.000 0.315 42 W C -0.826 175.696 176.519 0.005 0.000 1.009 42 W CA -0.447 56.903 57.345 0.007 0.000 1.313 42 W CB 0.958 30.422 29.460 0.007 0.000 1.269 42 W HN 0.741 nan 8.180 nan 0.000 0.420 43 Q N 4.014 123.564 119.800 -0.416 0.000 2.439 43 Q HA -0.232 4.105 4.340 -0.005 0.000 0.325 43 Q C 1.159 177.111 176.000 -0.081 0.000 1.372 43 Q CA 1.439 57.062 55.803 -0.301 0.000 0.909 43 Q CB -1.373 27.129 28.738 -0.394 0.000 1.167 43 Q HN 1.039 nan 8.270 nan 0.000 0.418 44 G N -0.342 108.433 108.800 -0.042 0.000 2.205 44 G HA2 -0.354 3.602 3.960 -0.005 0.000 0.261 44 G HA3 -0.354 3.602 3.960 -0.005 0.000 0.261 44 G C 0.029 174.954 174.900 0.041 0.000 0.980 44 G CA 0.320 45.421 45.100 0.001 0.000 0.632 44 G HN 0.364 nan 8.290 nan 0.000 0.533 45 R N 1.119 121.671 120.500 0.088 0.000 2.229 45 R HA 0.423 4.760 4.340 -0.005 0.000 0.332 45 R C -2.711 173.656 176.300 0.111 0.000 0.989 45 R CA -1.880 54.284 56.100 0.107 0.000 0.842 45 R CB 1.271 31.663 30.300 0.153 0.000 1.119 45 R HN 0.099 nan 8.270 nan 0.000 0.456 46 P HA -0.050 nan 4.420 nan 0.000 0.265 46 P C -0.653 176.689 177.300 0.070 0.000 1.193 46 P CA 0.165 63.304 63.100 0.066 0.000 0.765 46 P CB 0.484 32.210 31.700 0.044 0.000 0.823 47 I N -0.624 119.990 120.570 0.073 0.000 3.067 47 I HA 0.603 4.770 4.170 -0.005 0.000 0.312 47 I C 0.473 176.615 176.117 0.042 0.000 1.073 47 I CA -0.793 60.543 61.300 0.059 0.000 1.016 47 I CB 1.574 39.623 38.000 0.082 0.000 1.227 47 I HN 0.189 nan 8.210 nan 0.000 0.456 48 S N 0.505 116.220 115.700 0.026 0.000 2.664 48 S HA 0.681 5.148 4.470 -0.005 0.000 0.245 48 S C 0.604 175.212 174.600 0.014 0.000 1.019 48 S CA -0.159 58.052 58.200 0.019 0.000 0.996 48 S CB -0.543 62.662 63.200 0.008 0.000 0.878 48 S HN 1.047 nan 8.310 nan 0.000 0.493 49 A N 3.069 125.902 122.820 0.022 0.000 2.584 49 A HA 0.220 4.537 4.320 -0.005 0.000 0.239 49 A C 1.306 178.903 177.584 0.022 0.000 1.043 49 A CA 0.207 52.252 52.037 0.014 0.000 0.756 49 A CB -0.057 18.968 19.000 0.041 0.000 0.963 49 A HN 0.688 nan 8.150 nan 0.000 0.511 50 N N 1.938 120.641 118.700 0.006 0.000 2.336 50 N HA 0.050 4.787 4.740 -0.005 0.000 0.189 50 N C -0.289 175.242 175.510 0.034 0.000 1.113 50 N CA 0.454 53.514 53.050 0.017 0.000 0.858 50 N CB -0.018 38.472 38.487 0.004 0.000 0.970 50 N HN 0.522 nan 8.380 nan 0.000 0.471 51 L N 1.392 122.641 121.223 0.043 0.000 2.594 51 L HA 0.382 4.719 4.340 -0.005 0.000 0.245 51 L C -1.668 175.296 176.870 0.157 0.000 1.460 51 L CA -1.226 53.666 54.840 0.088 0.000 0.865 51 L CB 1.882 43.967 42.059 0.044 0.000 1.131 51 L HN -0.119 nan 8.230 nan 0.000 0.506 52 P HA -0.082 nan 4.420 nan 0.000 0.223 52 P C 0.569 177.951 177.300 0.137 0.000 1.151 52 P CA 0.763 63.945 63.100 0.136 0.000 0.787 52 P CB 0.475 32.231 31.700 0.092 0.000 0.788 53 V N 2.425 122.432 119.914 0.155 0.000 2.372 53 V HA 0.111 4.227 4.120 -0.005 0.000 0.261 53 V C 0.517 176.694 176.094 0.139 0.000 1.055 53 V CA -0.647 61.733 62.300 0.133 0.000 0.930 53 V CB 0.471 32.379 31.823 0.142 0.000 1.031 53 V HN -0.061 nan 8.190 nan 0.000 0.479 54 L N 7.710 128.934 121.223 0.002 0.000 2.265 54 L HA 0.554 4.891 4.340 -0.005 0.000 0.288 54 L C -0.230 176.601 176.870 -0.065 0.000 1.058 54 L CA 0.451 55.201 54.840 -0.150 0.000 0.809 54 L CB 1.316 43.219 42.059 -0.260 0.000 1.179 54 L HN 0.417 nan 8.230 nan 0.000 0.429 55 V N 5.424 125.342 119.914 0.007 0.000 2.495 55 V HA 0.467 4.584 4.120 -0.005 0.000 0.298 55 V C -0.123 175.797 176.094 -0.290 0.000 1.031 55 V CA -0.894 61.314 62.300 -0.153 0.000 0.871 55 V CB 1.620 33.337 31.823 -0.178 0.000 0.988 55 V HN 0.739 nan 8.190 nan 0.000 0.432 56 K N 3.486 123.653 120.400 -0.390 0.000 2.159 56 K HA 0.657 4.974 4.320 -0.005 0.000 0.266 56 K C -1.440 174.916 176.600 -0.406 0.000 0.975 56 K CA -0.309 55.822 56.287 -0.260 0.000 0.865 56 K CB 1.062 33.489 32.500 -0.122 0.000 1.087 56 K HN 0.449 nan 8.250 nan 0.000 0.446 57 F N 0.615 120.647 119.950 0.137 0.000 2.914 57 F HA 0.352 4.875 4.527 -0.006 0.000 0.379 57 F C 0.690 176.606 175.800 0.192 0.000 1.324 57 F CA -0.909 57.220 58.000 0.216 0.000 1.112 57 F CB 0.247 39.494 39.000 0.411 0.000 1.574 57 F HN 0.373 nan 8.300 nan 0.000 0.483 58 E N 0.490 120.953 120.200 0.437 0.000 2.409 58 E HA 0.036 4.383 4.350 -0.005 0.000 0.257 58 E C -0.214 176.531 176.600 0.242 0.000 1.150 58 E CA 0.132 56.689 56.400 0.262 0.000 0.942 58 E CB 0.347 30.173 29.700 0.210 0.000 0.979 58 E HN 0.497 nan 8.360 nan 0.000 0.447 59 Q N 0.597 120.487 119.800 0.149 0.000 2.481 59 Q HA -0.292 4.045 4.340 -0.005 0.000 0.258 59 Q C -0.319 175.758 176.000 0.127 0.000 0.961 59 Q CA 0.973 56.841 55.803 0.108 0.000 1.121 59 Q CB -1.056 27.723 28.738 0.070 0.000 1.503 59 Q HN 0.605 nan 8.270 nan 0.000 0.544 60 R N -2.504 118.083 120.500 0.144 0.000 4.000 60 R HA -0.220 4.117 4.340 -0.005 0.000 0.362 60 R C 0.044 176.442 176.300 0.162 0.000 1.183 60 R CA 1.141 57.313 56.100 0.121 0.000 1.011 60 R CB -2.213 28.134 30.300 0.078 0.000 1.501 60 R HN 0.352 nan 8.270 nan 0.000 0.553 61 F N 2.550 122.556 119.950 0.092 0.000 2.572 61 F HA 0.209 4.733 4.527 -0.006 0.000 0.370 61 F C 0.363 176.325 175.800 0.271 0.000 1.103 61 F CA 0.493 58.548 58.000 0.091 0.000 1.286 61 F CB 0.521 39.515 39.000 -0.010 0.000 1.105 61 F HN -0.123 nan 8.300 nan 0.000 0.583 62 K N 4.870 124.863 120.400 -0.679 0.000 2.426 62 K HA 0.850 5.167 4.320 -0.005 0.000 0.251 62 K C -1.441 174.858 176.600 -0.501 0.000 0.941 62 K CA -1.148 54.886 56.287 -0.422 0.000 0.808 62 K CB 2.122 34.521 32.500 -0.167 0.000 1.265 62 K HN 0.703 nan 8.250 nan 0.000 0.432 63 A N 1.562 124.303 122.820 -0.132 0.000 2.539 63 A HA 0.620 4.936 4.320 -0.005 0.000 0.296 63 A C -1.707 175.781 177.584 -0.159 0.000 1.073 63 A CA -0.761 51.267 52.037 -0.015 0.000 0.700 63 A CB 0.775 19.805 19.000 0.050 0.000 1.296 63 A HN 0.766 nan 8.150 nan 0.000 0.405 64 H N -0.444 118.433 119.070 -0.322 0.000 2.467 64 H HA 0.743 5.297 4.556 -0.005 0.000 0.331 64 H C -1.162 173.849 175.328 -0.528 0.000 1.120 64 H CA 0.201 56.109 56.048 -0.232 0.000 1.270 64 H CB 0.952 30.638 29.762 -0.128 0.000 1.466 64 H HN 0.498 nan 8.280 nan 0.000 0.504 65 F N -0.379 119.668 119.950 0.162 0.000 2.643 65 F HA 0.488 5.012 4.527 -0.004 0.000 0.314 65 F C 0.185 176.036 175.800 0.085 0.000 1.096 65 F CA -1.148 56.920 58.000 0.115 0.000 0.953 65 F CB 1.489 40.547 39.000 0.098 0.000 1.345 65 F HN 0.251 nan 8.300 nan 0.000 0.468 66 R N 1.290 121.956 120.500 0.278 0.000 2.500 66 R HA 0.291 4.628 4.340 -0.005 0.000 0.275 66 R C -1.882 174.509 176.300 0.151 0.000 1.051 66 R CA -1.422 54.777 56.100 0.164 0.000 1.088 66 R CB 0.562 30.933 30.300 0.119 0.000 1.063 66 R HN 0.258 nan 8.270 nan 0.000 0.511 67 P HA -0.191 nan 4.420 nan 0.000 0.217 67 P C 0.135 177.463 177.300 0.046 0.000 1.148 67 P CA 1.371 64.509 63.100 0.062 0.000 0.828 67 P CB 0.118 31.844 31.700 0.045 0.000 0.783 68 D N -1.108 119.324 120.400 0.054 0.000 2.363 68 D HA -0.109 4.528 4.640 -0.005 0.000 0.226 68 D C 1.178 177.506 176.300 0.046 0.000 1.020 68 D CA 0.646 54.670 54.000 0.040 0.000 0.892 68 D CB -0.824 39.999 40.800 0.038 0.000 0.900 68 D HN 0.252 nan 8.370 nan 0.000 0.531 69 E N -0.165 120.079 120.200 0.074 0.000 2.472 69 E HA 0.116 4.463 4.350 -0.005 0.000 0.196 69 E C 0.314 176.909 176.600 -0.009 0.000 1.033 69 E CA 0.001 56.454 56.400 0.088 0.000 0.886 69 E CB 0.978 30.818 29.700 0.232 0.000 0.944 69 E HN 0.344 nan 8.360 nan 0.000 0.492 70 V N -2.126 117.753 119.914 -0.058 0.000 3.001 70 V HA 0.663 4.780 4.120 -0.005 0.000 0.314 70 V C -0.397 175.650 176.094 -0.079 0.000 1.099 70 V CA -0.757 61.459 62.300 -0.142 0.000 0.989 70 V CB 2.127 33.797 31.823 -0.254 0.000 1.040 70 V HN -0.180 nan 8.190 nan 0.000 0.434 71 T N 3.670 118.176 114.554 -0.081 0.000 2.921 71 T HA 0.543 4.889 4.350 -0.005 0.000 0.297 71 T C -0.672 173.996 174.700 -0.054 0.000 1.013 71 T CA -0.341 61.728 62.100 -0.052 0.000 0.990 71 T CB 1.495 70.341 68.868 -0.036 0.000 1.023 71 T HN 0.951 nan 8.240 nan 0.000 0.447 72 L N 3.484 124.681 121.223 -0.044 0.000 2.485 72 L HA 0.396 4.733 4.340 -0.005 0.000 0.275 72 L C -0.654 176.195 176.870 -0.034 0.000 1.207 72 L CA 0.433 55.248 54.840 -0.041 0.000 0.855 72 L CB 0.051 42.090 42.059 -0.032 0.000 1.114 72 L HN 0.619 nan 8.230 nan 0.000 0.485 73 I N 5.332 125.881 120.570 -0.034 0.000 2.437 73 I HA 0.220 4.387 4.170 -0.005 0.000 0.279 73 I C 0.085 176.189 176.117 -0.021 0.000 1.028 73 I CA -0.671 60.614 61.300 -0.025 0.000 1.142 73 I CB 0.595 38.580 38.000 -0.024 0.000 1.266 73 I HN 0.907 nan 8.210 nan 0.000 0.461 74 E N 0.000 120.190 120.200 -0.017 0.000 0.000 74 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 74 E CA 0.000 56.391 56.400 -0.015 0.000 0.000 74 E CB 0.000 29.693 29.700 -0.011 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000