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 2hd3_1_J DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQXXXXXT SPVDLCVIGI VDEVVSGGQV IFHKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.577 176.600 -0.038 0.000 0.988 2 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 3 L N 2.137 123.328 121.223 -0.054 0.000 2.326 3 L HA 0.873 5.213 4.340 -0.000 0.000 0.278 3 L C -0.902 175.886 176.870 -0.138 0.000 1.092 3 L CA 0.408 55.203 54.840 -0.075 0.000 0.810 3 L CB 1.129 43.144 42.059 -0.073 0.000 1.153 3 L HN 0.799 nan 8.230 nan 0.000 0.439 4 A N 3.887 126.612 122.820 -0.158 0.000 2.610 4 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 4 A C -1.724 175.715 177.584 -0.242 0.000 1.086 4 A CA -0.585 51.327 52.037 -0.208 0.000 0.677 4 A CB 1.312 20.238 19.000 -0.123 0.000 1.278 4 A HN 0.491 nan 8.150 nan 0.000 0.414 5 V N 0.675 120.422 119.914 -0.277 0.000 2.513 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 5 V C -0.030 176.012 176.094 -0.085 0.000 1.035 5 V CA -0.675 61.491 62.300 -0.223 0.000 0.889 5 V CB 1.695 33.313 31.823 -0.342 0.000 0.988 5 V HN 0.709 nan 8.190 nan 0.000 0.440 6 V N 4.279 124.190 119.914 -0.005 0.000 2.555 6 V HA 0.204 4.324 4.120 -0.000 0.000 0.286 6 V C 1.271 177.369 176.094 0.007 0.000 1.044 6 V CA 0.753 63.058 62.300 0.007 0.000 1.026 6 V CB 1.242 33.086 31.823 0.036 0.000 0.981 6 V HN 1.137 nan 8.190 nan 0.000 0.480 7 T N 0.434 114.985 114.554 -0.005 0.000 3.003 7 T HA 0.557 4.907 4.350 -0.000 0.000 0.261 7 T C 0.600 175.303 174.700 0.005 0.000 1.003 7 T CA 0.380 62.478 62.100 -0.002 0.000 0.917 7 T CB 0.698 69.555 68.868 -0.017 0.000 1.084 7 T HN 1.116 nan 8.240 nan 0.000 0.522 8 G N 0.877 109.681 108.800 0.007 0.000 2.325 8 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 8 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 8 G C -2.349 172.557 174.900 0.010 0.000 1.274 8 G CA -0.792 44.314 45.100 0.009 0.000 0.857 8 G HN 0.441 nan 8.290 nan 0.000 0.499 9 Q N -0.653 119.153 119.800 0.010 0.000 2.456 9 Q HA 0.721 5.061 4.340 -0.000 0.000 0.284 9 Q C -1.412 174.593 176.000 0.009 0.000 1.061 9 Q CA -0.808 55.002 55.803 0.011 0.000 0.799 9 Q CB 2.414 31.161 28.738 0.015 0.000 1.445 9 Q HN 0.676 nan 8.270 nan 0.000 0.411 10 I N 0.600 121.176 120.570 0.010 0.000 2.569 10 I HA 0.519 4.689 4.170 -0.000 0.000 0.296 10 I C -0.689 175.436 176.117 0.014 0.000 1.028 10 I CA -1.388 59.917 61.300 0.009 0.000 1.082 10 I CB 2.444 40.447 38.000 0.006 0.000 1.264 10 I HN 0.304 nan 8.210 nan 0.000 0.429 11 V N 4.549 124.471 119.914 0.014 0.000 2.350 11 V HA 0.253 4.373 4.120 -0.000 0.000 0.285 11 V C -0.631 175.474 176.094 0.019 0.000 1.014 11 V CA -0.415 61.896 62.300 0.019 0.000 0.831 11 V CB 1.298 33.131 31.823 0.017 0.000 1.000 11 V HN 0.794 nan 8.190 nan 0.000 0.433 12 C N 4.309 123.623 119.300 0.024 0.000 2.250 12 C HA 0.292 4.752 4.460 -0.000 0.000 0.319 12 C C 1.909 176.917 174.990 0.030 0.000 1.124 12 C CA -0.296 58.735 59.018 0.022 0.000 1.527 12 C CB 0.156 27.907 27.740 0.018 0.000 2.001 12 C HN 0.989 nan 8.230 nan 0.000 0.435 13 T N 1.651 116.221 114.554 0.027 0.000 2.643 13 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 13 T C 0.937 175.658 174.700 0.034 0.000 1.045 13 T CA 1.372 63.492 62.100 0.035 0.000 1.155 13 T CB 0.048 68.932 68.868 0.027 0.000 0.863 13 T HN 0.483 nan 8.240 nan 0.000 0.420 14 V N 4.456 124.382 119.914 0.020 0.000 2.372 14 V HA 0.385 4.505 4.120 -0.000 0.000 0.261 14 V C 0.233 176.325 176.094 -0.004 0.000 1.055 14 V CA -0.387 61.918 62.300 0.008 0.000 0.930 14 V CB -0.255 31.568 31.823 0.001 0.000 1.031 14 V HN 0.450 nan 8.190 nan 0.000 0.479 15 R N 2.592 123.084 120.500 -0.013 0.000 2.855 15 R HA 0.533 4.873 4.340 -0.000 0.000 0.266 15 R C -0.370 175.885 176.300 -0.075 0.000 1.034 15 R CA -0.999 55.093 56.100 -0.014 0.000 0.944 15 R CB 1.151 31.462 30.300 0.019 0.000 1.219 15 R HN 0.574 nan 8.270 nan 0.000 0.474 16 H N 1.608 120.590 119.070 -0.146 0.000 2.929 16 H HA 0.004 4.560 4.556 0.000 0.000 0.317 16 H C 0.544 175.772 175.328 -0.166 0.000 1.031 16 H CA 0.578 56.494 56.048 -0.220 0.000 1.466 16 H CB 0.728 30.416 29.762 -0.123 0.000 1.482 16 H HN 0.672 nan 8.280 nan 0.000 0.561 17 H N 3.383 122.348 119.070 -0.174 0.000 2.431 17 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 17 H C 1.923 177.295 175.328 0.073 0.000 1.115 17 H CA 1.338 57.340 56.048 -0.075 0.000 1.277 17 H CB -0.559 29.111 29.762 -0.152 0.000 1.372 17 H HN 0.773 nan 8.280 nan 0.000 0.516 18 G N 0.056 109.151 108.800 0.492 0.000 2.882 18 G HA2 0.016 3.976 3.960 -0.000 0.000 0.206 18 G HA3 0.016 3.976 3.960 -0.000 0.000 0.206 18 G C 1.578 176.546 174.900 0.114 0.000 1.155 18 G CA -0.055 45.222 45.100 0.295 0.000 0.800 18 G HN 0.322 nan 8.290 nan 0.000 0.524 19 L N -1.053 120.228 121.223 0.096 0.000 2.513 19 L HA 0.374 4.714 4.340 -0.000 0.000 0.222 19 L C 2.104 178.952 176.870 -0.035 0.000 1.096 19 L CA 0.356 55.207 54.840 0.019 0.000 0.857 19 L CB -0.102 41.972 42.059 0.026 0.000 1.026 19 L HN 0.358 nan 8.230 nan 0.000 0.469 20 A N 0.673 123.434 122.820 -0.099 0.000 5.382 20 A HA -0.333 3.987 4.320 -0.000 0.000 0.307 20 A C 0.481 177.803 177.584 -0.435 0.000 1.937 20 A CA 1.582 53.442 52.037 -0.294 0.000 0.715 20 A CB -1.190 17.719 19.000 -0.151 0.000 1.293 20 A HN 0.478 nan 8.150 nan 0.000 0.374 21 H N 0.974 120.064 119.070 0.034 0.000 2.587 21 H HA 0.333 4.889 4.556 -0.000 0.000 0.245 21 H C -0.993 174.348 175.328 0.022 0.000 1.238 21 H CA -0.046 56.019 56.048 0.027 0.000 0.963 21 H CB -0.226 29.550 29.762 0.023 0.000 1.904 21 H HN 0.576 nan 8.280 nan 0.000 0.584 22 D N 1.142 121.592 120.400 0.084 0.000 2.283 22 D HA 0.100 4.740 4.640 -0.000 0.000 0.248 22 D C 0.588 176.920 176.300 0.052 0.000 1.072 22 D CA -0.297 53.739 54.000 0.059 0.000 0.929 22 D CB 2.274 43.093 40.800 0.031 0.000 1.182 22 D HN 0.121 nan 8.370 nan 0.000 0.433 23 K N 1.097 121.522 120.400 0.042 0.000 2.237 23 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 23 K C -0.582 176.033 176.600 0.024 0.000 1.015 23 K CA -0.400 55.907 56.287 0.034 0.000 0.949 23 K CB 0.517 33.035 32.500 0.030 0.000 0.976 23 K HN 0.311 nan 8.250 nan 0.000 0.472 24 L N 5.824 127.060 121.223 0.021 0.000 2.277 24 L HA 0.274 4.613 4.340 -0.000 0.000 0.284 24 L C -0.541 176.335 176.870 0.010 0.000 1.028 24 L CA -0.817 54.031 54.840 0.013 0.000 0.835 24 L CB 0.702 42.768 42.059 0.012 0.000 1.215 24 L HN 0.510 nan 8.230 nan 0.000 0.425 31 D N 2.484 122.760 120.400 -0.206 0.000 2.387 31 D HA 0.444 5.084 4.640 -0.000 0.000 0.251 31 D C -1.982 174.239 176.300 -0.132 0.000 1.141 31 D CA -2.145 51.778 54.000 -0.130 0.000 0.987 31 D CB 0.587 41.344 40.800 -0.073 0.000 1.116 31 D HN 0.519 nan 8.370 nan 0.000 0.491 32 P HA -0.149 nan 4.420 nan 0.000 0.229 32 P C 0.576 177.984 177.300 0.180 0.000 1.150 32 P CA 1.091 64.242 63.100 0.084 0.000 0.765 32 P CB 0.289 32.041 31.700 0.088 0.000 0.783 33 Q N -1.271 118.582 119.800 0.089 0.000 2.384 33 Q HA 0.299 4.639 4.340 -0.000 0.000 0.207 33 Q C 1.511 177.603 176.000 0.154 0.000 0.904 33 Q CA 0.885 56.777 55.803 0.148 0.000 0.933 33 Q CB -0.299 28.486 28.738 0.078 0.000 1.077 33 Q HN 0.286 nan 8.270 nan 0.000 0.522 34 G N 0.265 108.997 108.800 -0.113 0.000 2.141 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 34 G C -0.303 174.455 174.900 -0.237 0.000 0.984 34 G CA -0.313 44.562 45.100 -0.375 0.000 0.660 34 G HN 0.233 nan 8.290 nan 0.000 0.525 35 N N 2.310 120.918 118.700 -0.154 0.000 2.422 35 N HA 0.372 5.112 4.740 -0.000 0.000 0.264 35 N C -2.420 173.007 175.510 -0.138 0.000 1.063 35 N CA -0.917 52.069 53.050 -0.107 0.000 0.959 35 N CB 1.916 40.369 38.487 -0.056 0.000 1.087 35 N HN 0.235 nan 8.380 nan 0.000 0.483 36 P HA 0.177 nan 4.420 nan 0.000 0.271 36 P C -0.478 176.771 177.300 -0.086 0.000 1.218 36 P CA -0.118 62.910 63.100 -0.120 0.000 0.780 36 P CB 1.189 32.829 31.700 -0.101 0.000 0.901 37 D N 0.711 121.060 120.400 -0.084 0.000 2.369 37 D HA 0.195 4.835 4.640 -0.000 0.000 0.211 37 D C 1.567 177.836 176.300 -0.052 0.000 1.077 37 D CA 0.878 54.841 54.000 -0.063 0.000 0.842 37 D CB -0.080 40.682 40.800 -0.063 0.000 0.947 37 D HN 0.663 nan 8.370 nan 0.000 0.509 38 G N 0.213 108.980 108.800 -0.055 0.000 2.176 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 38 G C 0.116 174.990 174.900 -0.043 0.000 0.986 38 G CA -0.377 44.696 45.100 -0.045 0.000 0.643 38 G HN 0.159 nan 8.290 nan 0.000 0.522 39 Q N 0.337 120.106 119.800 -0.050 0.000 2.322 39 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 39 Q C -0.002 175.968 176.000 -0.051 0.000 0.960 39 Q CA -0.269 55.506 55.803 -0.046 0.000 0.934 39 Q CB 1.335 30.046 28.738 -0.047 0.000 1.200 39 Q HN 0.382 nan 8.270 nan 0.000 0.435 40 C N 1.880 121.155 119.300 -0.042 0.000 2.562 40 C HA 0.982 5.442 4.460 -0.000 0.000 0.332 40 C C -0.547 174.422 174.990 -0.035 0.000 1.201 40 C CA 0.028 59.022 59.018 -0.041 0.000 1.803 40 C CB 1.098 28.817 27.740 -0.036 0.000 2.328 40 C HN 0.936 nan 8.230 nan 0.000 0.500 41 A N 2.636 125.436 122.820 -0.034 0.000 2.540 41 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 41 A C -1.704 175.865 177.584 -0.025 0.000 1.083 41 A CA -0.335 51.685 52.037 -0.028 0.000 0.650 41 A CB 0.435 19.417 19.000 -0.030 0.000 1.292 41 A HN 0.912 nan 8.150 nan 0.000 0.435 42 V N -0.016 119.886 119.914 -0.021 0.000 2.630 42 V HA 0.850 4.970 4.120 -0.000 0.000 0.305 42 V C 0.500 176.584 176.094 -0.017 0.000 1.046 42 V CA 0.200 62.490 62.300 -0.016 0.000 0.934 42 V CB 1.285 33.100 31.823 -0.013 0.000 1.003 42 V HN 1.868 nan 8.190 nan 0.000 0.451 43 A N 3.798 126.610 122.820 -0.012 0.000 2.539 43 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 43 A C -1.121 176.461 177.584 -0.005 0.000 1.073 43 A CA -0.647 51.384 52.037 -0.011 0.000 0.700 43 A CB 1.405 20.398 19.000 -0.012 0.000 1.296 43 A HN 0.571 nan 8.150 nan 0.000 0.405 44 I N 1.912 122.479 120.570 -0.005 0.000 2.416 44 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 44 I C -0.148 175.973 176.117 0.007 0.000 1.051 44 I CA 0.140 61.441 61.300 0.002 0.000 1.375 44 I CB 0.788 38.786 38.000 -0.002 0.000 1.407 44 I HN 0.761 nan 8.210 nan 0.000 0.516 45 D N 5.738 126.145 120.400 0.013 0.000 2.280 45 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 45 D C 0.152 176.463 176.300 0.020 0.000 1.129 45 D CA 0.050 54.060 54.000 0.017 0.000 0.848 45 D CB 0.470 41.282 40.800 0.020 0.000 1.107 45 D HN 0.509 nan 8.370 nan 0.000 0.471 46 N N 3.523 122.234 118.700 0.018 0.000 2.517 46 N HA 0.210 4.950 4.740 -0.000 0.000 0.285 46 N C 0.231 175.753 175.510 0.019 0.000 1.528 46 N CA 0.043 53.104 53.050 0.019 0.000 0.892 46 N CB 0.447 38.943 38.487 0.015 0.000 1.356 46 N HN 0.582 nan 8.380 nan 0.000 0.495 47 I N -5.976 114.607 120.570 0.021 0.000 4.887 47 I HA 0.434 4.604 4.170 -0.000 0.000 0.349 47 I C 0.754 176.885 176.117 0.023 0.000 1.266 47 I CA -0.258 61.055 61.300 0.021 0.000 1.376 47 I CB 0.842 38.855 38.000 0.023 0.000 1.556 47 I HN -0.037 nan 8.210 nan 0.000 0.530 48 G N 2.587 111.402 108.800 0.024 0.000 2.204 48 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.244 48 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.244 48 G C 0.322 175.239 174.900 0.029 0.000 1.062 48 G CA -0.011 45.104 45.100 0.025 0.000 0.798 48 G HN 0.954 nan 8.290 nan 0.000 0.496 49 A N -0.499 122.341 122.820 0.033 0.000 2.445 49 A HA 0.758 5.078 4.320 -0.000 0.000 0.242 49 A C 1.113 178.722 177.584 0.042 0.000 1.075 49 A CA 1.000 53.062 52.037 0.041 0.000 0.777 49 A CB 0.756 19.782 19.000 0.043 0.000 1.013 49 A HN 1.901 nan 8.150 nan 0.000 0.493 50 G N -0.550 108.282 108.800 0.052 0.000 2.568 50 G HA2 0.511 4.471 3.960 -0.000 0.000 0.313 50 G HA3 0.511 4.471 3.960 -0.000 0.000 0.313 50 G C -0.094 174.843 174.900 0.062 0.000 1.227 50 G CA -0.033 45.098 45.100 0.051 0.000 0.979 50 G HN 0.869 nan 8.290 nan 0.000 0.486 51 T N -0.885 113.701 114.554 0.054 0.000 2.867 51 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 51 T C 1.593 176.343 174.700 0.085 0.000 0.989 51 T CA 1.986 64.121 62.100 0.058 0.000 1.159 51 T CB -0.097 68.797 68.868 0.044 0.000 0.928 51 T HN 2.077 nan 8.240 nan 0.000 0.538 52 G N 3.991 112.854 108.800 0.105 0.000 2.234 52 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 52 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 52 G C -0.018 175.045 174.900 0.272 0.000 0.997 52 G CA 0.074 45.273 45.100 0.164 0.000 0.623 52 G HN 0.730 nan 8.290 nan 0.000 0.514 53 E N 0.408 120.742 120.200 0.224 0.000 2.290 53 E HA 0.333 4.683 4.350 -0.000 0.000 0.277 53 E C -0.121 176.686 176.600 0.344 0.000 1.035 53 E CA -0.808 55.762 56.400 0.284 0.000 0.873 53 E CB 0.462 30.266 29.700 0.174 0.000 1.029 53 E HN 0.307 nan 8.360 nan 0.000 0.419 54 W N 3.459 124.740 121.300 -0.031 0.000 2.190 54 W HA 0.208 4.868 4.660 -0.000 0.000 0.330 54 W C 0.365 176.842 176.519 -0.070 0.000 1.299 54 W CA -0.464 56.783 57.345 -0.165 0.000 1.215 54 W CB -0.107 29.054 29.460 -0.499 0.000 1.147 54 W HN 0.240 nan 8.180 nan 0.000 0.563 55 V N 0.574 120.564 119.914 0.128 0.000 3.084 55 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 55 V C -1.534 174.584 176.094 0.040 0.000 1.311 55 V CA -1.386 60.962 62.300 0.080 0.000 1.062 55 V CB 1.859 33.712 31.823 0.051 0.000 1.113 55 V HN 0.115 nan 8.190 nan 0.000 0.468 56 L N 1.270 122.511 121.223 0.029 0.000 2.376 56 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 56 L C -0.671 176.201 176.870 0.003 0.000 0.987 56 L CA -0.188 54.660 54.840 0.014 0.000 0.828 56 L CB 1.166 43.239 42.059 0.023 0.000 1.249 56 L HN 0.639 nan 8.230 nan 0.000 0.409 57 L N 3.391 124.608 121.223 -0.009 0.000 2.352 57 L HA 0.806 5.146 4.340 -0.000 0.000 0.269 57 L C -0.093 176.771 176.870 -0.011 0.000 1.034 57 L CA -0.480 54.352 54.840 -0.012 0.000 0.806 57 L CB 1.952 43.997 42.059 -0.023 0.000 1.244 57 L HN 0.367 nan 8.230 nan 0.000 0.447 58 V N -0.046 119.861 119.914 -0.011 0.000 3.181 58 V HA 0.935 5.055 4.120 -0.000 0.000 0.308 58 V C -1.204 174.882 176.094 -0.014 0.000 1.214 58 V CA 0.014 62.307 62.300 -0.011 0.000 1.053 58 V CB 2.669 34.488 31.823 -0.007 0.000 1.069 58 V HN 0.984 nan 8.190 nan 0.000 0.441 59 S N 1.195 116.887 115.700 -0.014 0.000 2.611 59 S HA 0.939 5.409 4.470 -0.000 0.000 0.268 59 S C 0.044 174.635 174.600 -0.016 0.000 1.156 59 S CA 0.314 58.504 58.200 -0.017 0.000 0.817 59 S CB 0.966 64.155 63.200 -0.019 0.000 1.122 59 S HN 2.711 nan 8.310 nan 0.000 0.466 60 G N 1.664 110.453 108.800 -0.018 0.000 2.525 60 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 60 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 60 G C 0.974 175.865 174.900 -0.016 0.000 1.238 60 G CA 0.994 46.084 45.100 -0.017 0.000 0.926 60 G HN 2.199 nan 8.290 nan 0.000 0.574 61 S N -0.811 114.882 115.700 -0.013 0.000 2.419 61 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 61 S C 2.352 176.946 174.600 -0.009 0.000 1.019 61 S CA 2.429 60.622 58.200 -0.011 0.000 0.982 61 S CB -0.243 62.952 63.200 -0.008 0.000 0.789 61 S HN 1.682 nan 8.310 nan 0.000 0.490 62 S N 1.061 116.755 115.700 -0.009 0.000 2.470 62 S HA 0.316 4.786 4.470 -0.000 0.000 0.225 62 S C 1.980 176.575 174.600 -0.008 0.000 1.006 62 S CA 0.586 58.782 58.200 -0.007 0.000 0.934 62 S CB -0.615 62.581 63.200 -0.006 0.000 0.778 62 S HN 0.745 nan 8.310 nan 0.000 0.517 63 A N 0.926 123.739 122.820 -0.012 0.000 2.015 63 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 63 A C 1.318 178.894 177.584 -0.014 0.000 1.163 63 A CA 0.868 52.897 52.037 -0.014 0.000 0.646 63 A CB -0.169 18.819 19.000 -0.019 0.000 0.806 63 A HN 0.397 nan 8.150 nan 0.000 0.448 64 R N 0.840 121.332 120.500 -0.014 0.000 3.256 64 R HA 0.315 4.655 4.340 -0.000 0.000 0.263 64 R C 0.008 176.303 176.300 -0.007 0.000 1.388 64 R CA -0.201 55.892 56.100 -0.013 0.000 1.580 64 R CB 0.122 30.413 30.300 -0.016 0.000 1.255 64 R HN 0.752 nan 8.270 nan 0.000 0.640 72 S N 3.679 119.379 115.700 -0.000 0.000 2.422 72 S HA 0.419 4.889 4.470 -0.000 0.000 0.298 72 S C -1.823 172.720 174.600 -0.095 0.000 1.118 72 S CA -1.398 56.782 58.200 -0.033 0.000 1.083 72 S CB 1.074 64.262 63.200 -0.021 0.000 0.971 72 S HN 0.126 nan 8.310 nan 0.000 0.478 73 P HA 0.092 nan 4.420 nan 0.000 0.253 73 P C -0.037 177.176 177.300 -0.145 0.000 1.260 73 P CA -0.038 62.913 63.100 -0.249 0.000 0.800 73 P CB -0.057 31.325 31.700 -0.529 0.000 1.162 74 V N 1.817 121.674 119.914 -0.095 0.000 2.788 74 V HA -0.047 4.073 4.120 -0.000 0.000 0.307 74 V C 1.565 177.627 176.094 -0.053 0.000 1.069 74 V CA 1.103 63.366 62.300 -0.061 0.000 1.173 74 V CB 0.475 32.274 31.823 -0.039 0.000 0.925 74 V HN 0.156 nan 8.190 nan 0.000 0.492 75 D N 1.930 122.304 120.400 -0.045 0.000 2.403 75 D HA 0.114 4.754 4.640 -0.000 0.000 0.280 75 D C -0.215 176.068 176.300 -0.029 0.000 1.091 75 D CA 0.072 54.050 54.000 -0.038 0.000 0.884 75 D CB 0.837 41.613 40.800 -0.040 0.000 1.427 75 D HN 0.363 nan 8.370 nan 0.000 0.504 76 L N 1.611 122.818 121.223 -0.027 0.000 2.381 76 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 76 L C -1.521 175.339 176.870 -0.017 0.000 0.988 76 L CA -0.706 54.121 54.840 -0.022 0.000 0.824 76 L CB 1.645 43.690 42.059 -0.023 0.000 1.263 76 L HN 0.105 nan 8.230 nan 0.000 0.410 77 C N 5.381 124.673 119.300 -0.014 0.000 2.481 77 C HA 0.644 5.104 4.460 -0.000 0.000 0.324 77 C C -0.418 174.569 174.990 -0.004 0.000 1.170 77 C CA -0.798 58.215 59.018 -0.008 0.000 1.361 77 C CB 1.081 28.817 27.740 -0.007 0.000 1.977 77 C HN 0.786 nan 8.230 nan 0.000 0.459 78 V N 8.036 127.950 119.914 0.000 0.000 2.572 78 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 78 V C 0.822 176.922 176.094 0.010 0.000 1.039 78 V CA 0.893 63.196 62.300 0.006 0.000 1.055 78 V CB 0.946 32.776 31.823 0.011 0.000 0.969 78 V HN 0.922 nan 8.190 nan 0.000 0.482 79 I N 4.854 125.431 120.570 0.011 0.000 3.339 79 I HA 0.710 4.880 4.170 -0.000 0.000 0.285 79 I C 0.790 176.919 176.117 0.019 0.000 1.201 79 I CA 0.971 62.279 61.300 0.013 0.000 1.434 79 I CB -0.218 37.788 38.000 0.010 0.000 1.152 79 I HN 0.710 nan 8.210 nan 0.000 0.443 80 G N 0.997 109.812 108.800 0.025 0.000 2.667 80 G HA2 0.561 4.521 3.960 -0.000 0.000 0.294 80 G HA3 0.561 4.521 3.960 -0.000 0.000 0.294 80 G C -1.338 173.590 174.900 0.047 0.000 1.467 80 G CA -0.737 44.382 45.100 0.032 0.000 0.852 80 G HN 0.147 nan 8.290 nan 0.000 0.521 81 I N 0.839 121.440 120.570 0.052 0.000 2.529 81 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 81 I C 0.416 176.587 176.117 0.089 0.000 1.082 81 I CA -0.622 60.724 61.300 0.077 0.000 1.406 81 I CB 1.580 39.619 38.000 0.066 0.000 1.405 81 I HN 0.056 nan 8.210 nan 0.000 0.548 82 V N 6.614 126.613 119.914 0.142 0.000 2.427 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.268 82 V C 0.881 177.083 176.094 0.180 0.000 1.046 82 V CA -0.038 62.363 62.300 0.168 0.000 0.970 82 V CB 0.782 32.732 31.823 0.212 0.000 1.001 82 V HN 0.751 nan 8.190 nan 0.000 0.476 83 D N 3.803 124.241 120.400 0.062 0.000 2.123 83 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 83 D C 0.741 176.928 176.300 -0.188 0.000 0.976 83 D CA 1.137 55.089 54.000 -0.080 0.000 0.831 83 D CB 0.640 41.385 40.800 -0.092 0.000 0.974 83 D HN 0.899 nan 8.370 nan 0.000 0.469 84 E N -1.261 118.928 120.200 -0.019 0.000 2.417 84 E HA 0.433 4.783 4.350 -0.000 0.000 0.280 84 E C -1.646 175.046 176.600 0.154 0.000 1.112 84 E CA -0.829 55.566 56.400 -0.008 0.000 0.863 84 E CB 1.558 31.179 29.700 -0.132 0.000 1.346 84 E HN -0.217 nan 8.360 nan 0.000 0.443 85 V N 0.622 120.645 119.914 0.182 0.000 2.789 85 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 85 V C -1.037 175.127 176.094 0.117 0.000 1.073 85 V CA -0.898 61.505 62.300 0.171 0.000 0.921 85 V CB 1.690 33.655 31.823 0.238 0.000 1.009 85 V HN 0.561 nan 8.190 nan 0.000 0.426 86 V N 2.760 122.729 119.914 0.092 0.000 2.623 86 V HA 0.691 4.811 4.120 -0.000 0.000 0.304 86 V C 0.153 176.284 176.094 0.062 0.000 1.054 86 V CA 0.824 63.164 62.300 0.068 0.000 0.882 86 V CB 2.084 33.937 31.823 0.050 0.000 1.002 86 V HN 1.021 nan 8.190 nan 0.000 0.424 87 S N 4.583 120.317 115.700 0.058 0.000 3.049 87 S HA 0.340 4.810 4.470 -0.000 0.000 0.182 87 S C 1.355 175.977 174.600 0.037 0.000 0.725 87 S CA 0.658 58.888 58.200 0.051 0.000 0.811 87 S CB 0.006 63.241 63.200 0.058 0.000 0.801 87 S HN 1.405 nan 8.310 nan 0.000 0.627 88 G N 0.027 108.847 108.800 0.034 0.000 3.353 88 G HA2 0.430 4.390 3.960 -0.000 0.000 0.247 88 G HA3 0.430 4.390 3.960 -0.000 0.000 0.247 88 G C 1.036 175.948 174.900 0.021 0.000 1.025 88 G CA 0.276 45.391 45.100 0.025 0.000 1.863 88 G HN 1.375 nan 8.290 nan 0.000 0.635 89 G N -0.188 108.625 108.800 0.022 0.000 2.228 89 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.270 89 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.270 89 G C 0.475 175.385 174.900 0.016 0.000 0.976 89 G CA 0.890 46.001 45.100 0.018 0.000 0.636 89 G HN 1.020 nan 8.290 nan 0.000 0.542 90 Q N -0.436 119.376 119.800 0.019 0.000 2.348 90 Q HA 0.745 5.085 4.340 -0.000 0.000 0.271 90 Q C -0.409 175.606 176.000 0.025 0.000 1.067 90 Q CA -1.211 54.601 55.803 0.015 0.000 0.839 90 Q CB 2.655 31.399 28.738 0.010 0.000 1.354 90 Q HN 0.211 nan 8.270 nan 0.000 0.447 91 V N 3.646 123.570 119.914 0.017 0.000 2.439 91 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 91 V C 1.166 177.278 176.094 0.030 0.000 1.040 91 V CA 0.044 62.361 62.300 0.029 0.000 1.002 91 V CB -0.143 31.692 31.823 0.021 0.000 1.000 91 V HN 0.889 nan 8.190 nan 0.000 0.477 92 I N 2.111 122.722 120.570 0.068 0.000 3.035 92 I HA 0.355 4.525 4.170 -0.000 0.000 0.271 92 I C 0.461 176.645 176.117 0.112 0.000 1.190 92 I CA 0.805 62.161 61.300 0.092 0.000 1.472 92 I CB 0.275 38.353 38.000 0.130 0.000 1.116 92 I HN 0.468 nan 8.210 nan 0.000 0.443 93 F N 1.659 121.552 119.950 -0.096 0.000 2.561 93 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 93 F C -0.851 174.830 175.800 -0.198 0.000 1.126 93 F CA -0.803 57.031 58.000 -0.277 0.000 0.918 93 F CB 1.356 39.946 39.000 -0.683 0.000 1.199 93 F HN -0.055 nan 8.300 nan 0.000 0.444 94 H N 3.603 121.879 119.070 -1.323 0.000 2.771 94 H HA 0.415 4.971 4.556 -0.000 0.000 0.367 94 H C 0.071 174.594 175.328 -1.341 0.000 1.172 94 H CA -0.674 54.773 56.048 -1.002 0.000 1.186 94 H CB 2.136 31.593 29.762 -0.508 0.000 1.790 94 H HN 0.687 nan 8.280 nan 0.000 0.556 95 K N 1.584 121.371 120.400 -1.021 0.000 2.367 95 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 95 K C -0.515 175.911 176.600 -0.289 0.000 1.027 95 K CA 0.392 56.336 56.287 -0.571 0.000 1.075 95 K CB 0.387 32.673 32.500 -0.358 0.000 0.845 95 K HN 0.465 nan 8.250 nan 0.000 0.529 96 L N 0.000 121.150 121.223 -0.122 0.000 2.949 96 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 96 L CA 0.000 54.868 54.840 0.046 0.000 0.813 96 L CB 0.000 42.092 42.059 0.055 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502