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 2wwk_1_O DATA FIRST_RESID 8 DATA SEQUENCE QGSPPCFLRR PRPVRVVSGA EAELKCVVLG EPPPVVVWEK GGQQLAASER DATA SEQUENCE LSFPADGAEH GLLLTAALPT DAGVYVCRAR NAAGEAYAAA AVTVLEPPA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 8 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 8 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 9 G N 1.597 110.386 108.800 -0.018 0.000 2.559 9 G HA2 0.471 4.432 3.960 0.001 0.000 0.235 9 G HA3 0.471 4.432 3.960 0.001 0.000 0.235 9 G C 0.454 175.340 174.900 -0.025 0.000 1.266 9 G CA 0.895 45.981 45.100 -0.023 0.000 0.847 9 G HN 1.591 nan 8.290 nan 0.000 0.583 10 S N 2.294 117.975 115.700 -0.032 0.000 2.536 10 S HA 0.743 5.214 4.470 0.001 0.000 0.271 10 S C -2.919 171.651 174.600 -0.050 0.000 1.134 10 S CA -1.253 56.926 58.200 -0.035 0.000 0.897 10 S CB 3.219 66.401 63.200 -0.030 0.000 1.094 10 S HN 0.530 nan 8.310 nan 0.000 0.473 11 P HA 0.430 nan 4.420 nan 0.000 0.274 11 P C -2.849 174.388 177.300 -0.105 0.000 1.246 11 P CA -1.588 61.469 63.100 -0.072 0.000 0.795 11 P CB -0.955 30.712 31.700 -0.056 0.000 1.006 12 P HA 0.081 nan 4.420 nan 0.000 0.268 12 P C -0.476 176.668 177.300 -0.259 0.000 1.205 12 P CA 0.178 63.136 63.100 -0.237 0.000 0.771 12 P CB 0.121 31.623 31.700 -0.331 0.000 0.858 13 C N 1.124 120.254 119.300 -0.284 0.000 2.898 13 C HA 0.681 5.142 4.460 0.001 0.000 0.304 13 C C -0.880 173.926 174.990 -0.306 0.000 1.237 13 C CA -1.164 57.711 59.018 -0.239 0.000 1.529 13 C CB 0.354 28.047 27.740 -0.078 0.000 2.021 13 C HN 0.313 nan 8.230 nan 0.000 0.474 14 F N 1.737 121.676 119.950 -0.017 0.000 2.404 14 F HA 0.533 5.060 4.527 -0.000 0.000 0.345 14 F C 1.020 176.824 175.800 0.007 0.000 1.110 14 F CA -0.766 57.229 58.000 -0.008 0.000 1.130 14 F CB 1.081 40.076 39.000 -0.008 0.000 1.129 14 F HN 0.401 nan 8.300 nan 0.000 0.500 15 L N 1.807 123.147 121.223 0.195 0.000 2.298 15 L HA 0.205 4.546 4.340 0.001 0.000 0.209 15 L C 0.673 177.621 176.870 0.131 0.000 1.084 15 L CA 0.937 55.854 54.840 0.129 0.000 0.816 15 L CB -0.380 41.732 42.059 0.089 0.000 0.967 15 L HN 0.519 nan 8.230 nan 0.000 0.460 16 R N -0.368 120.234 120.500 0.170 0.000 2.604 16 R HA 0.542 4.882 4.340 0.001 0.000 0.281 16 R C -0.924 175.442 176.300 0.110 0.000 1.020 16 R CA -0.596 55.574 56.100 0.117 0.000 0.899 16 R CB 1.709 32.072 30.300 0.105 0.000 1.205 16 R HN -0.044 nan 8.270 nan 0.000 0.450 17 R N 2.911 123.404 120.500 -0.012 0.000 2.787 17 R HA 0.495 4.836 4.340 0.001 0.000 0.271 17 R C -2.330 173.938 176.300 -0.054 0.000 0.993 17 R CA -2.017 53.976 56.100 -0.178 0.000 0.993 17 R CB 1.682 31.806 30.300 -0.292 0.000 1.155 17 R HN 0.463 nan 8.270 nan 0.000 0.486 18 P HA 0.060 nan 4.420 nan 0.000 0.268 18 P C -1.030 176.294 177.300 0.041 0.000 1.205 18 P CA 0.106 63.263 63.100 0.095 0.000 0.771 18 P CB 0.732 32.578 31.700 0.244 0.000 0.858 19 R N 3.295 123.821 120.500 0.043 0.000 2.664 19 R HA 0.504 4.844 4.340 0.001 0.000 0.286 19 R C -2.013 174.299 176.300 0.021 0.000 0.967 19 R CA -2.169 53.944 56.100 0.022 0.000 0.933 19 R CB 0.586 30.894 30.300 0.014 0.000 1.146 19 R HN 0.405 nan 8.270 nan 0.000 0.468 20 P HA -0.021 nan 4.420 nan 0.000 0.268 20 P C -0.869 176.432 177.300 0.001 0.000 1.208 20 P CA -0.036 63.075 63.100 0.019 0.000 0.777 20 P CB 0.840 32.553 31.700 0.022 0.000 0.875 21 V N 2.703 122.612 119.914 -0.008 0.000 2.888 21 V HA 0.483 4.604 4.120 0.001 0.000 0.309 21 V C -0.634 175.451 176.094 -0.015 0.000 1.114 21 V CA -0.986 61.301 62.300 -0.022 0.000 0.940 21 V CB 2.234 34.026 31.823 -0.050 0.000 1.021 21 V HN 0.605 nan 8.190 nan 0.000 0.426 22 R N 5.072 125.564 120.500 -0.013 0.000 2.360 22 R HA 0.785 5.126 4.340 0.001 0.000 0.318 22 R C -1.330 174.961 176.300 -0.015 0.000 0.950 22 R CA -0.291 55.804 56.100 -0.008 0.000 0.837 22 R CB 1.654 31.952 30.300 -0.003 0.000 1.165 22 R HN 0.783 nan 8.270 nan 0.000 0.458 23 V N 1.122 121.026 119.914 -0.016 0.000 3.102 23 V HA 0.600 4.721 4.120 0.001 0.000 0.312 23 V C -0.463 175.622 176.094 -0.014 0.000 1.135 23 V CA -0.978 61.309 62.300 -0.021 0.000 1.022 23 V CB 1.957 33.760 31.823 -0.033 0.000 1.056 23 V HN 0.370 nan 8.190 nan 0.000 0.436 24 V N 2.012 121.916 119.914 -0.015 0.000 2.649 24 V HA 0.324 4.445 4.120 0.001 0.000 0.292 24 V C 1.053 177.139 176.094 -0.013 0.000 1.055 24 V CA 0.399 62.692 62.300 -0.012 0.000 1.023 24 V CB 1.398 33.214 31.823 -0.012 0.000 0.992 24 V HN 1.163 nan 8.190 nan 0.000 0.480 25 S N 3.416 119.111 115.700 -0.009 0.000 2.593 25 S HA 0.303 4.774 4.470 0.001 0.000 0.300 25 S C 1.337 175.929 174.600 -0.013 0.000 1.267 25 S CA 0.914 59.109 58.200 -0.009 0.000 1.065 25 S CB -0.274 62.923 63.200 -0.005 0.000 0.807 25 S HN 1.825 nan 8.310 nan 0.000 0.499 26 G N 2.829 111.619 108.800 -0.016 0.000 2.234 26 G HA2 -0.126 3.835 3.960 0.001 0.000 0.235 26 G HA3 -0.126 3.835 3.960 0.001 0.000 0.235 26 G C 0.269 175.153 174.900 -0.026 0.000 0.997 26 G CA 0.100 45.188 45.100 -0.019 0.000 0.623 26 G HN 1.426 nan 8.290 nan 0.000 0.514 27 A N 0.205 123.009 122.820 -0.028 0.000 2.271 27 A HA 0.713 5.034 4.320 0.001 0.000 0.288 27 A C 0.369 177.925 177.584 -0.047 0.000 1.094 27 A CA -0.029 51.988 52.037 -0.034 0.000 0.828 27 A CB 0.450 19.431 19.000 -0.031 0.000 1.091 27 A HN 0.450 nan 8.150 nan 0.000 0.493 28 E N -0.418 119.750 120.200 -0.053 0.000 2.398 28 E HA 0.386 4.737 4.350 0.001 0.000 0.263 28 E C -0.126 176.424 176.600 -0.083 0.000 1.046 28 E CA 0.351 56.708 56.400 -0.072 0.000 0.908 28 E CB 0.783 30.440 29.700 -0.071 0.000 0.963 28 E HN 0.715 nan 8.360 nan 0.000 0.431 29 A N 3.134 125.885 122.820 -0.114 0.000 2.374 29 A HA 0.424 4.744 4.320 0.001 0.000 0.305 29 A C -0.875 176.596 177.584 -0.188 0.000 1.053 29 A CA -0.560 51.394 52.037 -0.138 0.000 0.726 29 A CB 1.429 20.340 19.000 -0.148 0.000 1.229 29 A HN 0.649 nan 8.150 nan 0.000 0.431 30 E N 2.097 122.195 120.200 -0.171 0.000 2.234 30 E HA 0.665 5.016 4.350 0.001 0.000 0.266 30 E C -1.644 174.844 176.600 -0.187 0.000 0.877 30 E CA -0.479 55.806 56.400 -0.191 0.000 0.758 30 E CB 1.403 31.027 29.700 -0.127 0.000 1.170 30 E HN 0.659 nan 8.360 nan 0.000 0.415 31 L N 3.490 124.556 121.223 -0.260 0.000 2.334 31 L HA 0.613 4.953 4.340 0.001 0.000 0.276 31 L C -0.331 176.520 176.870 -0.033 0.000 1.014 31 L CA -0.827 53.915 54.840 -0.163 0.000 0.815 31 L CB 1.732 43.626 42.059 -0.275 0.000 1.268 31 L HN 0.407 nan 8.230 nan 0.000 0.428 32 K N 1.694 122.181 120.400 0.144 0.000 2.426 32 K HA 0.724 5.045 4.320 0.001 0.000 0.251 32 K C -1.295 175.495 176.600 0.316 0.000 0.941 32 K CA -0.658 55.770 56.287 0.234 0.000 0.808 32 K CB 2.598 35.175 32.500 0.127 0.000 1.265 32 K HN 0.789 nan 8.250 nan 0.000 0.432 33 C N -1.115 118.405 119.300 0.366 0.000 3.090 33 C HA 0.838 5.299 4.460 0.001 0.000 0.305 33 C C -1.010 174.154 174.990 0.290 0.000 1.292 33 C CA -0.721 58.482 59.018 0.308 0.000 1.482 33 C CB 0.938 28.872 27.740 0.323 0.000 1.897 33 C HN 0.503 nan 8.230 nan 0.000 0.469 34 V N 2.517 122.591 119.914 0.268 0.000 2.525 34 V HA 0.738 4.858 4.120 0.001 0.000 0.299 34 V C -0.141 176.070 176.094 0.195 0.000 1.034 34 V CA -0.227 62.200 62.300 0.211 0.000 0.863 34 V CB 1.412 33.319 31.823 0.140 0.000 0.999 34 V HN 1.234 nan 8.190 nan 0.000 0.423 35 V N 3.859 123.849 119.914 0.127 0.000 2.656 35 V HA 0.756 4.877 4.120 0.001 0.000 0.307 35 V C -0.754 175.321 176.094 -0.033 0.000 1.051 35 V CA -0.596 61.677 62.300 -0.046 0.000 0.893 35 V CB 1.839 33.537 31.823 -0.210 0.000 0.999 35 V HN 0.649 nan 8.190 nan 0.000 0.426 36 L N 3.274 124.448 121.223 -0.081 0.000 2.298 36 L HA 1.085 5.425 4.340 0.001 0.000 0.268 36 L C 0.606 177.418 176.870 -0.097 0.000 1.010 36 L CA -0.235 54.570 54.840 -0.059 0.000 0.812 36 L CB 2.158 44.198 42.059 -0.031 0.000 1.331 36 L HN 1.220 nan 8.230 nan 0.000 0.450 37 G N 0.819 109.579 108.800 -0.067 0.000 2.333 37 G HA2 0.291 4.251 3.960 0.001 0.000 0.330 37 G HA3 0.291 4.251 3.960 0.001 0.000 0.330 37 G C -2.107 172.763 174.900 -0.051 0.000 1.465 37 G CA -0.672 44.384 45.100 -0.073 0.000 0.996 37 G HN 0.532 nan 8.290 nan 0.000 0.655 38 E N 0.606 120.778 120.200 -0.047 0.000 2.265 38 E HA 0.697 5.047 4.350 0.001 0.000 0.262 38 E C -2.556 174.022 176.600 -0.036 0.000 0.889 38 E CA -1.788 54.591 56.400 -0.034 0.000 0.789 38 E CB 2.442 32.126 29.700 -0.026 0.000 1.221 38 E HN 0.352 nan 8.360 nan 0.000 0.414 39 P HA 0.213 nan 4.420 nan 0.000 0.271 39 P C -2.548 174.730 177.300 -0.035 0.000 1.244 39 P CA -1.316 61.767 63.100 -0.029 0.000 0.793 39 P CB -0.181 31.503 31.700 -0.026 0.000 0.984 40 P HA 0.064 nan 4.420 nan 0.000 0.260 40 P C -2.256 175.022 177.300 -0.037 0.000 1.172 40 P CA -0.247 62.844 63.100 -0.014 0.000 0.760 40 P CB -1.101 30.609 31.700 0.016 0.000 0.773 41 P HA 0.036 nan 4.420 nan 0.000 0.271 41 P C -0.458 176.748 177.300 -0.158 0.000 1.218 41 P CA 0.082 63.096 63.100 -0.143 0.000 0.780 41 P CB 0.465 32.029 31.700 -0.227 0.000 0.901 42 V N 3.638 123.447 119.914 -0.175 0.000 2.498 42 V HA 0.170 4.291 4.120 0.001 0.000 0.279 42 V C 0.241 176.151 176.094 -0.307 0.000 1.048 42 V CA -0.231 61.959 62.300 -0.184 0.000 0.967 42 V CB 1.450 33.198 31.823 -0.124 0.000 0.988 42 V HN 0.213 nan 8.190 nan 0.000 0.473 43 V N 6.264 125.941 119.914 -0.395 0.000 2.417 43 V HA 0.617 4.738 4.120 0.001 0.000 0.291 43 V C -0.084 175.803 176.094 -0.345 0.000 1.024 43 V CA -0.439 61.575 62.300 -0.477 0.000 0.861 43 V CB 1.754 33.158 31.823 -0.699 0.000 0.985 43 V HN 0.757 nan 8.190 nan 0.000 0.436 44 V N 1.334 121.017 119.914 -0.385 0.000 3.074 44 V HA 0.824 4.944 4.120 0.001 0.000 0.314 44 V C -1.604 174.282 176.094 -0.348 0.000 1.117 44 V CA -0.958 61.173 62.300 -0.281 0.000 1.014 44 V CB 2.307 34.021 31.823 -0.182 0.000 1.057 44 V HN 0.793 nan 8.190 nan 0.000 0.438 45 W N -0.151 121.094 121.300 -0.091 0.000 2.819 45 W HA 0.799 5.462 4.660 0.004 0.000 0.337 45 W C -0.337 176.234 176.519 0.086 0.000 1.077 45 W CA -0.179 57.209 57.345 0.072 0.000 1.226 45 W CB 1.818 31.422 29.460 0.240 0.000 1.419 45 W HN 0.667 nan 8.180 nan 0.000 0.502 46 E N 2.028 122.419 120.200 0.317 0.000 2.288 46 E HA 0.571 4.922 4.350 0.001 0.000 0.268 46 E C -1.196 175.472 176.600 0.113 0.000 0.885 46 E CA -1.357 55.149 56.400 0.177 0.000 0.767 46 E CB 2.982 32.754 29.700 0.119 0.000 1.220 46 E HN 0.253 nan 8.360 nan 0.000 0.427 47 K N 0.452 120.855 120.400 0.005 0.000 2.525 47 K HA 0.431 4.752 4.320 0.001 0.000 0.254 47 K C -0.050 176.501 176.600 -0.082 0.000 0.934 47 K CA -0.146 56.053 56.287 -0.145 0.000 0.802 47 K CB 1.619 33.871 32.500 -0.414 0.000 1.295 47 K HN 0.662 nan 8.250 nan 0.000 0.433 48 G N 2.163 110.916 108.800 -0.078 0.000 2.283 48 G HA2 -0.214 3.746 3.960 0.001 0.000 0.280 48 G HA3 -0.214 3.746 3.960 0.001 0.000 0.280 48 G C 0.729 175.619 174.900 -0.017 0.000 1.029 48 G CA 0.749 45.823 45.100 -0.044 0.000 0.840 48 G HN 1.571 nan 8.290 nan 0.000 0.505 49 G N -1.872 106.925 108.800 -0.004 0.000 2.143 49 G HA2 -0.102 3.859 3.960 0.001 0.000 0.249 49 G HA3 -0.102 3.859 3.960 0.001 0.000 0.249 49 G C 0.025 174.936 174.900 0.018 0.000 0.981 49 G CA 1.256 46.362 45.100 0.009 0.000 0.665 49 G HN 1.654 nan 8.290 nan 0.000 0.528 50 Q N -0.439 119.375 119.800 0.023 0.000 2.315 50 Q HA 0.538 4.879 4.340 0.001 0.000 0.273 50 Q C -0.202 175.830 176.000 0.053 0.000 1.053 50 Q CA -0.727 55.095 55.803 0.032 0.000 0.817 50 Q CB 1.261 30.014 28.738 0.025 0.000 1.326 50 Q HN 0.350 nan 8.270 nan 0.000 0.423 51 Q N 3.398 123.231 119.800 0.055 0.000 2.311 51 Q HA 0.231 4.572 4.340 0.001 0.000 0.272 51 Q C -1.007 175.052 176.000 0.100 0.000 1.012 51 Q CA -0.056 55.788 55.803 0.070 0.000 0.891 51 Q CB 0.598 29.356 28.738 0.033 0.000 1.201 51 Q HN 0.611 nan 8.270 nan 0.000 0.391 52 L N 2.888 124.211 121.223 0.166 0.000 2.371 52 L HA 0.490 4.831 4.340 0.001 0.000 0.272 52 L C -0.057 176.968 176.870 0.258 0.000 1.124 52 L CA -0.574 54.416 54.840 0.250 0.000 0.816 52 L CB 1.084 43.394 42.059 0.418 0.000 1.129 52 L HN 0.685 nan 8.230 nan 0.000 0.448 53 A N 2.394 125.376 122.820 0.270 0.000 2.337 53 A HA 0.787 5.108 4.320 0.001 0.000 0.329 53 A C -0.042 177.774 177.584 0.387 0.000 1.146 53 A CA -0.580 51.622 52.037 0.275 0.000 0.800 53 A CB 1.309 20.400 19.000 0.151 0.000 1.220 53 A HN 0.780 nan 8.150 nan 0.000 0.472 54 A N 1.537 124.649 122.820 0.486 0.000 2.498 54 A HA 0.561 4.881 4.320 0.001 0.000 0.239 54 A C 0.794 178.447 177.584 0.116 0.000 1.068 54 A CA 0.735 52.949 52.037 0.294 0.000 0.766 54 A CB -0.372 18.825 19.000 0.328 0.000 1.003 54 A HN 2.324 nan 8.150 nan 0.000 0.497 55 S N 0.601 116.313 115.700 0.020 0.000 2.757 55 S HA 0.392 4.863 4.470 0.001 0.000 0.285 55 S C 0.349 174.932 174.600 -0.028 0.000 1.196 55 S CA -0.142 58.063 58.200 0.008 0.000 0.856 55 S CB 0.406 63.613 63.200 0.011 0.000 1.212 55 S HN 0.602 nan 8.310 nan 0.000 0.516 56 E N 0.656 120.843 120.200 -0.021 0.000 2.265 56 E HA -0.106 4.245 4.350 0.001 0.000 0.196 56 E C 1.845 178.413 176.600 -0.053 0.000 0.996 56 E CA 1.191 57.572 56.400 -0.032 0.000 0.832 56 E CB -0.182 29.506 29.700 -0.020 0.000 0.756 56 E HN 0.594 nan 8.360 nan 0.000 0.491 57 R N -0.078 120.388 120.500 -0.058 0.000 2.365 57 R HA 0.201 4.541 4.340 0.001 0.000 0.223 57 R C 0.059 176.287 176.300 -0.119 0.000 0.899 57 R CA -0.126 55.931 56.100 -0.072 0.000 1.059 57 R CB 0.363 30.635 30.300 -0.046 0.000 1.086 57 R HN -0.058 nan 8.270 nan 0.000 0.522 58 L N 1.510 122.637 121.223 -0.160 0.000 2.482 58 L HA 0.430 4.771 4.340 0.001 0.000 0.269 58 L C -1.130 175.465 176.870 -0.459 0.000 0.967 58 L CA -0.409 54.251 54.840 -0.300 0.000 0.851 58 L CB 2.246 44.162 42.059 -0.238 0.000 1.242 58 L HN 0.316 nan 8.230 nan 0.000 0.404 59 S N 2.676 118.033 115.700 -0.573 0.000 2.677 59 S HA 0.787 5.257 4.470 0.001 0.000 0.304 59 S C -0.787 173.320 174.600 -0.822 0.000 1.108 59 S CA -0.531 57.334 58.200 -0.560 0.000 0.944 59 S CB 1.585 64.647 63.200 -0.231 0.000 1.127 59 S HN 0.306 nan 8.310 nan 0.000 0.511 60 F N 1.547 121.487 119.950 -0.016 0.000 2.622 60 F HA 0.416 4.948 4.527 0.008 0.000 0.338 60 F C -2.367 173.464 175.800 0.051 0.000 1.334 60 F CA -1.907 56.106 58.000 0.022 0.000 1.179 60 F CB 0.760 39.826 39.000 0.110 0.000 1.471 60 F HN 0.345 nan 8.300 nan 0.000 0.576 61 P HA 0.430 nan 4.420 nan 0.000 0.268 61 P C -0.702 176.659 177.300 0.101 0.000 1.205 61 P CA 0.050 63.196 63.100 0.075 0.000 0.771 61 P CB 1.748 33.456 31.700 0.014 0.000 0.858 62 A N 1.716 124.561 122.820 0.042 0.000 2.515 62 A HA 0.587 4.908 4.320 0.001 0.000 0.298 62 A C -1.380 176.146 177.584 -0.098 0.000 1.059 62 A CA -0.399 51.595 52.037 -0.072 0.000 0.698 62 A CB 1.628 20.560 19.000 -0.113 0.000 1.289 62 A HN 0.473 nan 8.150 nan 0.000 0.404 63 D N 0.655 120.962 120.400 -0.155 0.000 2.328 63 D HA 0.491 5.132 4.640 0.001 0.000 0.243 63 D C 0.866 177.097 176.300 -0.115 0.000 1.324 63 D CA 1.200 55.144 54.000 -0.095 0.000 0.966 63 D CB 0.535 41.306 40.800 -0.048 0.000 1.324 63 D HN 1.579 nan 8.370 nan 0.000 0.549 64 G N 2.990 111.723 108.800 -0.111 0.000 2.629 64 G HA2 -0.343 3.617 3.960 0.001 0.000 0.313 64 G HA3 -0.343 3.617 3.960 0.001 0.000 0.313 64 G C 1.299 176.130 174.900 -0.115 0.000 1.217 64 G CA 0.943 45.996 45.100 -0.077 0.000 0.994 64 G HN 1.173 nan 8.290 nan 0.000 0.549 65 A N 0.720 123.523 122.820 -0.030 0.000 2.119 65 A HA 0.337 4.657 4.320 0.001 0.000 0.217 65 A C 1.121 178.751 177.584 0.076 0.000 1.153 65 A CA 1.844 53.913 52.037 0.053 0.000 0.692 65 A CB -0.337 18.694 19.000 0.051 0.000 0.799 65 A HN 0.719 nan 8.150 nan 0.000 0.458 66 E N 0.930 121.098 120.200 -0.053 0.000 2.229 66 E HA 0.408 4.758 4.350 0.001 0.000 0.283 66 E C -1.013 175.498 176.600 -0.149 0.000 1.030 66 E CA -0.268 56.132 56.400 0.000 0.000 0.836 66 E CB 0.663 30.366 29.700 0.005 0.000 1.068 66 E HN 0.484 nan 8.360 nan 0.000 0.401 67 H N 1.488 120.664 119.070 0.176 0.000 2.759 67 H HA 0.457 5.016 4.556 0.005 0.000 0.354 67 H C -0.260 175.292 175.328 0.372 0.000 1.074 67 H CA -0.783 55.419 56.048 0.257 0.000 1.226 67 H CB 2.229 32.149 29.762 0.263 0.000 1.648 67 H HN 0.732 nan 8.280 nan 0.000 0.529 68 G N 1.553 110.601 108.800 0.413 0.000 2.714 68 G HA2 0.555 4.515 3.960 0.001 0.000 0.292 68 G HA3 0.555 4.515 3.960 0.001 0.000 0.292 68 G C -1.498 173.419 174.900 0.028 0.000 1.308 68 G CA -0.779 44.467 45.100 0.243 0.000 0.964 68 G HN 0.478 nan 8.290 nan 0.000 0.484 69 L N 0.232 121.212 121.223 -0.404 0.000 2.381 69 L HA 0.808 5.148 4.340 0.001 0.000 0.274 69 L C -1.725 174.851 176.870 -0.489 0.000 0.988 69 L CA -1.018 53.419 54.840 -0.672 0.000 0.824 69 L CB 1.893 43.180 42.059 -1.287 0.000 1.263 69 L HN 0.450 nan 8.230 nan 0.000 0.410 70 L N 5.841 126.794 121.223 -0.450 0.000 2.404 70 L HA 0.540 4.881 4.340 0.001 0.000 0.272 70 L C -1.457 175.226 176.870 -0.312 0.000 0.980 70 L CA -0.136 54.512 54.840 -0.320 0.000 0.836 70 L CB 1.682 43.605 42.059 -0.227 0.000 1.238 70 L HN 0.574 nan 8.230 nan 0.000 0.408 71 L N 4.602 125.669 121.223 -0.260 0.000 2.265 71 L HA 0.356 4.697 4.340 0.001 0.000 0.288 71 L C 1.523 178.308 176.870 -0.141 0.000 1.058 71 L CA -0.016 54.709 54.840 -0.191 0.000 0.809 71 L CB 1.555 43.517 42.059 -0.162 0.000 1.179 71 L HN 0.840 nan 8.230 nan 0.000 0.429 72 T N -0.229 114.254 114.554 -0.118 0.000 2.904 72 T HA 0.060 4.410 4.350 0.001 0.000 0.267 72 T C 0.691 175.350 174.700 -0.069 0.000 1.059 72 T CA 0.663 62.709 62.100 -0.090 0.000 1.137 72 T CB 0.134 68.955 68.868 -0.078 0.000 0.879 72 T HN 0.580 nan 8.240 nan 0.000 0.467 73 A N 0.672 123.455 122.820 -0.062 0.000 2.684 73 A HA 0.780 5.101 4.320 0.001 0.000 0.289 73 A C -0.032 177.528 177.584 -0.040 0.000 1.139 73 A CA -0.507 51.502 52.037 -0.046 0.000 0.793 73 A CB 0.484 19.463 19.000 -0.035 0.000 1.334 73 A HN 0.735 nan 8.150 nan 0.000 0.408 74 A N 2.560 125.354 122.820 -0.042 0.000 2.488 74 A HA 0.584 4.905 4.320 0.001 0.000 0.249 74 A C 0.047 177.623 177.584 -0.013 0.000 1.083 74 A CA 0.364 52.382 52.037 -0.030 0.000 0.768 74 A CB -0.127 18.852 19.000 -0.036 0.000 1.017 74 A HN 0.860 nan 8.150 nan 0.000 0.496 75 L N 3.380 124.603 121.223 -0.001 0.000 2.332 75 L HA 0.374 4.715 4.340 0.001 0.000 0.269 75 L C -1.498 175.381 176.870 0.015 0.000 1.016 75 L CA -2.053 52.790 54.840 0.005 0.000 0.809 75 L CB 1.677 43.740 42.059 0.006 0.000 1.280 75 L HN 0.425 nan 8.230 nan 0.000 0.447 76 P HA -0.154 nan 4.420 nan 0.000 0.217 76 P C 1.228 178.543 177.300 0.025 0.000 1.148 76 P CA 1.295 64.405 63.100 0.017 0.000 0.828 76 P CB -0.002 31.705 31.700 0.011 0.000 0.783 77 T N -4.818 109.750 114.554 0.023 0.000 3.085 77 T HA -0.045 4.305 4.350 0.001 0.000 0.263 77 T C 1.192 175.916 174.700 0.041 0.000 1.127 77 T CA 0.739 62.853 62.100 0.025 0.000 1.103 77 T CB -0.659 68.220 68.868 0.018 0.000 0.921 77 T HN 0.050 nan 8.240 nan 0.000 0.510 78 D N 1.921 122.358 120.400 0.061 0.000 2.347 78 D HA 0.249 4.889 4.640 0.001 0.000 0.213 78 D C 1.105 177.512 176.300 0.179 0.000 0.985 78 D CA 0.247 54.321 54.000 0.123 0.000 0.879 78 D CB -0.184 40.679 40.800 0.104 0.000 0.919 78 D HN 0.619 nan 8.370 nan 0.000 0.526 79 A N 0.374 123.260 122.820 0.110 0.000 2.483 79 A HA 0.514 4.834 4.320 0.001 0.000 0.238 79 A C 1.023 178.673 177.584 0.111 0.000 1.070 79 A CA 0.821 52.929 52.037 0.119 0.000 0.770 79 A CB 0.333 19.371 19.000 0.065 0.000 1.008 79 A HN 0.297 nan 8.150 nan 0.000 0.497 80 G N -0.838 108.048 108.800 0.144 0.000 2.325 80 G HA2 0.353 4.314 3.960 0.001 0.000 0.285 80 G HA3 0.353 4.314 3.960 0.001 0.000 0.285 80 G C -1.092 173.882 174.900 0.124 0.000 1.303 80 G CA -0.304 44.838 45.100 0.070 0.000 0.970 80 G HN 1.330 nan 8.290 nan 0.000 0.490 81 V N 0.945 120.877 119.914 0.030 0.000 2.432 81 V HA 0.547 4.667 4.120 0.001 0.000 0.275 81 V C -0.643 175.458 176.094 0.011 0.000 1.043 81 V CA -0.208 62.144 62.300 0.086 0.000 0.925 81 V CB 0.611 32.464 31.823 0.051 0.000 0.985 81 V HN 0.537 nan 8.190 nan 0.000 0.466 82 Y N 3.192 123.571 120.300 0.131 0.000 2.360 82 Y HA 0.619 5.169 4.550 0.001 0.000 0.337 82 Y C 0.105 176.153 175.900 0.248 0.000 1.039 82 Y CA -0.729 57.500 58.100 0.215 0.000 1.109 82 Y CB 2.029 40.641 38.460 0.253 0.000 1.201 82 Y HN 0.342 nan 8.280 nan 0.000 0.458 83 V N 2.930 123.063 119.914 0.364 0.000 2.495 83 V HA 0.290 4.411 4.120 0.001 0.000 0.298 83 V C -0.619 175.561 176.094 0.145 0.000 1.031 83 V CA -1.048 61.392 62.300 0.233 0.000 0.871 83 V CB 1.667 33.602 31.823 0.186 0.000 0.988 83 V HN 0.938 nan 8.190 nan 0.000 0.432 84 C N 7.053 126.290 119.300 -0.105 0.000 2.273 84 C HA 0.678 5.139 4.460 0.001 0.000 0.328 84 C C 0.180 174.976 174.990 -0.323 0.000 1.275 84 C CA -0.561 58.090 59.018 -0.611 0.000 1.704 84 C CB -0.202 27.019 27.740 -0.865 0.000 2.326 84 C HN 1.003 nan 8.230 nan 0.000 0.517 85 R N 4.914 125.140 120.500 -0.456 0.000 2.409 85 R HA 0.668 5.009 4.340 0.001 0.000 0.313 85 R C -0.807 175.181 176.300 -0.521 0.000 0.953 85 R CA -0.147 55.612 56.100 -0.569 0.000 0.849 85 R CB 1.174 31.148 30.300 -0.544 0.000 1.171 85 R HN 0.870 nan 8.270 nan 0.000 0.458 86 A N 4.665 127.172 122.820 -0.521 0.000 2.318 86 A HA 0.616 4.936 4.320 0.001 0.000 0.324 86 A C -0.812 176.529 177.584 -0.404 0.000 1.170 86 A CA -0.746 51.005 52.037 -0.476 0.000 0.810 86 A CB 1.091 19.746 19.000 -0.575 0.000 1.198 86 A HN 0.831 nan 8.150 nan 0.000 0.484 87 R N 1.685 122.000 120.500 -0.308 0.000 2.621 87 R HA 0.550 4.890 4.340 0.001 0.000 0.284 87 R C -1.071 175.129 176.300 -0.167 0.000 0.998 87 R CA -0.392 55.574 56.100 -0.223 0.000 0.895 87 R CB 1.391 31.574 30.300 -0.194 0.000 1.195 87 R HN 0.999 nan 8.270 nan 0.000 0.450 88 N N 1.995 120.617 118.700 -0.129 0.000 3.204 88 N HA 0.304 5.045 4.740 0.001 0.000 0.285 88 N C 0.072 175.540 175.510 -0.070 0.000 1.536 88 N CA -0.291 52.703 53.050 -0.093 0.000 0.832 88 N CB 0.526 38.961 38.487 -0.087 0.000 1.645 88 N HN 0.421 nan 8.380 nan 0.000 0.586 89 A N -0.357 122.432 122.820 -0.053 0.000 1.986 89 A HA 0.004 4.325 4.320 0.001 0.000 0.220 89 A C 1.958 179.520 177.584 -0.037 0.000 1.171 89 A CA 2.628 54.641 52.037 -0.040 0.000 0.640 89 A CB -1.455 17.526 19.000 -0.032 0.000 0.811 89 A HN 0.921 nan 8.150 nan 0.000 0.451 90 A N -1.943 120.852 122.820 -0.043 0.000 2.021 90 A HA 0.480 4.801 4.320 0.001 0.000 0.216 90 A C 1.291 178.853 177.584 -0.038 0.000 1.163 90 A CA 1.593 53.607 52.037 -0.037 0.000 0.676 90 A CB -0.401 18.575 19.000 -0.039 0.000 0.818 90 A HN 1.638 nan 8.150 nan 0.000 0.453 91 G N -1.550 107.219 108.800 -0.051 0.000 2.321 91 G HA2 0.484 4.445 3.960 0.001 0.000 0.296 91 G HA3 0.484 4.445 3.960 0.001 0.000 0.296 91 G C -1.851 173.004 174.900 -0.077 0.000 1.287 91 G CA -0.646 44.426 45.100 -0.046 0.000 0.846 91 G HN 0.166 nan 8.290 nan 0.000 0.508 92 E N -1.008 119.157 120.200 -0.059 0.000 2.367 92 E HA 0.657 5.008 4.350 0.001 0.000 0.273 92 E C -0.640 175.904 176.600 -0.093 0.000 0.903 92 E CA -0.938 55.389 56.400 -0.122 0.000 0.764 92 E CB 2.615 32.275 29.700 -0.067 0.000 1.252 92 E HN 0.914 nan 8.360 nan 0.000 0.446 93 A N 2.032 124.705 122.820 -0.244 0.000 2.414 93 A HA 0.726 5.046 4.320 0.001 0.000 0.306 93 A C -1.802 175.760 177.584 -0.037 0.000 1.054 93 A CA -0.510 51.469 52.037 -0.096 0.000 0.724 93 A CB 0.800 19.570 19.000 -0.382 0.000 1.267 93 A HN 0.583 nan 8.150 nan 0.000 0.418 94 Y N 0.189 120.655 120.300 0.276 0.000 2.462 94 Y HA 0.691 5.234 4.550 -0.013 0.000 0.346 94 Y C 0.335 176.319 175.900 0.139 0.000 0.976 94 Y CA -0.299 57.932 58.100 0.219 0.000 1.044 94 Y CB 2.652 41.155 38.460 0.072 0.000 1.230 94 Y HN 1.025 nan 8.280 nan 0.000 0.455 95 A N 1.542 124.396 122.820 0.056 0.000 2.547 95 A HA 0.928 5.249 4.320 0.001 0.000 0.297 95 A C -1.639 175.894 177.584 -0.085 0.000 1.056 95 A CA -0.391 51.519 52.037 -0.213 0.000 0.688 95 A CB 1.151 19.660 19.000 -0.818 0.000 1.282 95 A HN 0.915 nan 8.150 nan 0.000 0.400 96 A N 0.276 123.084 122.820 -0.021 0.000 2.430 96 A HA 1.060 5.381 4.320 0.001 0.000 0.300 96 A C -0.219 177.416 177.584 0.084 0.000 1.124 96 A CA -0.164 51.919 52.037 0.077 0.000 0.766 96 A CB 1.600 20.650 19.000 0.083 0.000 1.328 96 A HN 2.671 nan 8.150 nan 0.000 0.424 97 A N -0.409 122.508 122.820 0.162 0.000 2.589 97 A HA 0.793 5.114 4.320 0.001 0.000 0.296 97 A C -0.460 177.231 177.584 0.179 0.000 1.062 97 A CA 0.115 52.233 52.037 0.135 0.000 0.686 97 A CB 1.003 20.073 19.000 0.117 0.000 1.282 97 A HN 2.404 nan 8.150 nan 0.000 0.404 98 A N 0.994 123.888 122.820 0.123 0.000 2.290 98 A HA 0.657 4.977 4.320 0.001 0.000 0.310 98 A C -0.457 177.193 177.584 0.110 0.000 1.202 98 A CA -0.396 51.722 52.037 0.135 0.000 0.837 98 A CB 0.579 19.629 19.000 0.084 0.000 1.139 98 A HN 1.335 nan 8.150 nan 0.000 0.509 99 V N 2.857 122.863 119.914 0.153 0.000 2.394 99 V HA 0.425 4.545 4.120 0.001 0.000 0.282 99 V C 0.296 176.438 176.094 0.080 0.000 1.031 99 V CA -0.167 62.180 62.300 0.078 0.000 0.881 99 V CB 1.469 33.320 31.823 0.046 0.000 0.982 99 V HN 0.941 nan 8.190 nan 0.000 0.451 100 T N 4.695 119.273 114.554 0.039 0.000 2.824 100 T HA 0.609 4.960 4.350 0.001 0.000 0.280 100 T C -0.421 174.290 174.700 0.018 0.000 0.995 100 T CA -0.370 61.749 62.100 0.031 0.000 1.009 100 T CB 1.614 70.494 68.868 0.021 0.000 0.955 100 T HN 0.353 nan 8.240 nan 0.000 0.452 101 V N 4.811 124.737 119.914 0.020 0.000 2.444 101 V HA 0.430 4.551 4.120 0.001 0.000 0.294 101 V C -0.389 175.709 176.094 0.008 0.000 1.022 101 V CA -0.850 61.456 62.300 0.010 0.000 0.850 101 V CB 1.442 33.274 31.823 0.014 0.000 0.992 101 V HN 0.732 nan 8.190 nan 0.000 0.426 102 L N 4.669 125.893 121.223 0.002 0.000 2.275 102 L HA 0.542 4.882 4.340 0.001 0.000 0.288 102 L C 0.260 177.130 176.870 0.000 0.000 1.046 102 L CA -0.399 54.442 54.840 0.002 0.000 0.805 102 L CB 1.331 43.390 42.059 0.000 0.000 1.193 102 L HN 0.637 nan 8.230 nan 0.000 0.426 103 E N 3.910 124.111 120.200 0.001 0.000 2.266 103 E HA 0.335 4.686 4.350 0.001 0.000 0.277 103 E C -2.180 174.419 176.600 -0.001 0.000 1.018 103 E CA -1.881 54.519 56.400 0.000 0.000 0.840 103 E CB 0.505 30.207 29.700 0.002 0.000 1.082 103 E HN 0.359 nan 8.360 nan 0.000 0.395 104 P HA 0.097 nan 4.420 nan 0.000 0.269 104 P C -2.357 174.943 177.300 -0.001 0.000 1.209 104 P CA -0.909 62.190 63.100 -0.002 0.000 0.776 104 P CB -0.429 31.269 31.700 -0.003 0.000 0.876 105 P HA 0.207 nan 4.420 nan 0.000 0.271 105 P C -1.201 176.098 177.300 -0.001 0.000 1.233 105 P CA 0.199 63.299 63.100 -0.000 0.000 0.789 105 P CB 0.165 31.865 31.700 -0.001 0.000 0.951 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.321 4.320 0.001 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486