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 3dex_1_E DATA FIRST_RESID 11 DATA SEQUENCE HTHRVQIEYC TQCRWLPRAA WLAQELLTTF ETELTELALK PGTGGVFVVR DATA SEQUENCE VDDEVVWDRR EQGFPEPTAV KRLVRDRVA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.289 175.328 -0.065 0.000 0.993 11 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 11 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 12 T N 0.141 114.688 114.554 -0.011 0.000 3.310 12 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 12 T C -0.610 173.903 174.700 -0.312 0.000 0.842 12 T CA -0.018 61.970 62.100 -0.187 0.000 0.815 12 T CB 0.248 68.934 68.868 -0.303 0.000 1.247 12 T HN 0.606 nan 8.240 nan 0.000 0.697 13 H N 1.743 120.808 119.070 -0.009 0.000 2.463 13 H HA 0.629 5.185 4.556 -0.000 0.000 0.332 13 H C -0.153 175.142 175.328 -0.056 0.000 1.127 13 H CA -0.398 55.626 56.048 -0.041 0.000 1.238 13 H CB 1.577 31.298 29.762 -0.067 0.000 1.478 13 H HN 0.258 nan 8.280 nan 0.000 0.499 14 R N 2.238 122.775 120.500 0.061 0.000 2.494 14 R HA 0.483 4.823 4.340 -0.000 0.000 0.305 14 R C -1.537 174.755 176.300 -0.012 0.000 0.959 14 R CA -0.687 55.416 56.100 0.005 0.000 0.864 14 R CB 1.196 31.494 30.300 -0.004 0.000 1.159 14 R HN 0.322 nan 8.270 nan 0.000 0.446 15 V N 3.941 123.833 119.914 -0.037 0.000 2.581 15 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 15 V C -0.515 175.550 176.094 -0.049 0.000 1.041 15 V CA -0.661 61.605 62.300 -0.058 0.000 0.907 15 V CB 1.776 33.549 31.823 -0.084 0.000 0.994 15 V HN 0.781 nan 8.190 nan 0.000 0.442 16 Q N 3.324 123.093 119.800 -0.052 0.000 2.359 16 Q HA 0.672 5.012 4.340 -0.000 0.000 0.274 16 Q C -1.946 174.012 176.000 -0.069 0.000 1.074 16 Q CA -0.643 55.133 55.803 -0.046 0.000 0.810 16 Q CB 2.413 31.132 28.738 -0.031 0.000 1.342 16 Q HN 0.747 nan 8.270 nan 0.000 0.427 17 I N 3.013 123.539 120.570 -0.074 0.000 2.410 17 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 17 I C -0.698 175.366 176.117 -0.088 0.000 1.009 17 I CA -0.489 60.724 61.300 -0.146 0.000 1.111 17 I CB 1.946 39.839 38.000 -0.179 0.000 1.262 17 I HN 0.626 nan 8.210 nan 0.000 0.443 18 E N 7.420 127.526 120.200 -0.156 0.000 2.109 18 E HA 0.308 4.658 4.350 -0.000 0.000 0.278 18 E C -1.641 174.874 176.600 -0.143 0.000 0.954 18 E CA -0.662 55.682 56.400 -0.094 0.000 0.779 18 E CB 0.973 30.624 29.700 -0.082 0.000 1.093 18 E HN 0.472 nan 8.360 nan 0.000 0.401 19 Y N 1.556 121.780 120.300 -0.128 0.000 2.409 19 Y HA 0.408 4.958 4.550 -0.000 0.000 0.339 19 Y C -0.292 175.746 175.900 0.230 0.000 1.033 19 Y CA -2.217 55.941 58.100 0.097 0.000 1.094 19 Y CB 0.337 38.924 38.460 0.212 0.000 1.210 19 Y HN 0.415 nan 8.280 nan 0.000 0.456 20 C N 4.370 123.885 119.300 0.358 0.000 2.657 20 C HA 0.129 4.589 4.460 -0.000 0.000 0.404 20 C C 1.896 176.868 174.990 -0.030 0.000 1.369 20 C CA 1.059 60.087 59.018 0.016 0.000 1.665 20 C CB -0.974 26.671 27.740 -0.159 0.000 2.453 20 C HN 1.165 nan 8.230 nan 0.000 0.599 21 T N 2.859 117.317 114.554 -0.160 0.000 2.777 21 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 21 T C 1.827 176.507 174.700 -0.034 0.000 1.040 21 T CA 1.853 63.921 62.100 -0.054 0.000 1.141 21 T CB -0.162 68.638 68.868 -0.113 0.000 0.868 21 T HN 0.897 nan 8.240 nan 0.000 0.444 22 Q N 0.387 120.124 119.800 -0.106 0.000 2.170 22 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 22 Q C 2.565 178.457 176.000 -0.180 0.000 0.976 22 Q CA 1.166 56.900 55.803 -0.115 0.000 0.858 22 Q CB -1.037 27.630 28.738 -0.118 0.000 0.907 22 Q HN 0.647 nan 8.270 nan 0.000 0.433 23 C N 1.013 120.102 119.300 -0.352 0.000 2.546 23 C HA 0.154 4.614 4.460 -0.000 0.000 0.275 23 C C 0.615 175.362 174.990 -0.406 0.000 1.393 23 C CA -0.556 58.095 59.018 -0.611 0.000 1.703 23 C CB -1.049 25.776 27.740 -1.525 0.000 1.710 23 C HN 0.427 nan 8.230 nan 0.000 0.581 24 R N -0.628 119.814 120.500 -0.097 0.000 3.336 24 R HA -0.177 4.162 4.340 -0.000 0.000 0.260 24 R C -0.381 176.117 176.300 0.330 0.000 1.032 24 R CA 0.643 56.808 56.100 0.108 0.000 0.693 24 R CB -2.021 28.332 30.300 0.087 0.000 1.134 24 R HN 0.632 nan 8.270 nan 0.000 0.433 25 W N -0.029 121.439 121.300 0.278 0.000 3.239 25 W HA 0.148 4.807 4.660 -0.000 0.000 0.368 25 W C 1.715 178.391 176.519 0.262 0.000 1.154 25 W CA -0.755 56.782 57.345 0.321 0.000 1.860 25 W CB -0.435 29.294 29.460 0.450 0.000 1.094 25 W HN 0.203 nan 8.180 nan 0.000 0.643 26 L N 3.148 124.575 121.223 0.341 0.000 1.994 26 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 26 L C -0.092 176.753 176.870 -0.040 0.000 1.071 26 L CA 2.381 57.143 54.840 -0.130 0.000 0.745 26 L CB -1.710 40.368 42.059 0.031 0.000 0.892 26 L HN -0.269 nan 8.230 nan 0.000 0.431 27 P HA -0.259 nan 4.420 nan 0.000 0.216 27 P C 1.338 178.741 177.300 0.171 0.000 1.153 27 P CA 2.185 65.349 63.100 0.107 0.000 0.858 27 P CB -0.355 31.410 31.700 0.108 0.000 0.789 28 R N -0.119 120.515 120.500 0.222 0.000 2.148 28 R HA 0.147 4.487 4.340 -0.000 0.000 0.223 28 R C 2.272 178.801 176.300 0.382 0.000 1.088 28 R CA 1.147 57.439 56.100 0.321 0.000 0.985 28 R CB -1.224 29.189 30.300 0.187 0.000 0.880 28 R HN 0.018 nan 8.270 nan 0.000 0.451 29 A N 1.863 124.847 122.820 0.273 0.000 1.873 29 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 29 A C 2.534 180.124 177.584 0.009 0.000 1.186 29 A CA 1.331 53.454 52.037 0.144 0.000 0.616 29 A CB -0.705 18.160 19.000 -0.224 0.000 0.823 29 A HN 0.485 nan 8.150 nan 0.000 0.442 30 A N -1.223 121.590 122.820 -0.013 0.000 1.933 30 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 30 A C 1.974 179.597 177.584 0.065 0.000 1.175 30 A CA 1.704 53.739 52.037 -0.002 0.000 0.628 30 A CB -0.926 18.080 19.000 0.009 0.000 0.814 30 A HN 0.932 nan 8.150 nan 0.000 0.444 31 W N 0.465 121.756 121.300 -0.016 0.000 2.354 31 W HA -0.153 4.507 4.660 -0.000 0.000 0.315 31 W C 1.747 178.258 176.519 -0.012 0.000 1.206 31 W CA 1.659 58.999 57.345 -0.007 0.000 1.290 31 W CB -0.632 28.832 29.460 0.007 0.000 1.152 31 W HN 0.233 nan 8.180 nan 0.000 0.489 32 L N 0.881 121.775 121.223 -0.548 0.000 2.079 32 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 32 L C 2.543 179.148 176.870 -0.442 0.000 1.081 32 L CA 1.926 56.293 54.840 -0.789 0.000 0.752 32 L CB -1.111 40.707 42.059 -0.402 0.000 0.896 32 L HN 0.203 nan 8.230 nan 0.000 0.433 33 A N -0.870 121.804 122.820 -0.243 0.000 1.908 33 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 33 A C 2.168 179.661 177.584 -0.152 0.000 1.181 33 A CA 1.961 53.904 52.037 -0.157 0.000 0.627 33 A CB -0.567 18.374 19.000 -0.099 0.000 0.818 33 A HN 0.567 nan 8.150 nan 0.000 0.445 34 Q N -0.909 118.793 119.800 -0.163 0.000 2.079 34 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 34 Q C 1.975 177.875 176.000 -0.167 0.000 0.974 34 Q CA 1.365 57.096 55.803 -0.119 0.000 0.840 34 Q CB -0.070 28.635 28.738 -0.056 0.000 0.898 34 Q HN 0.649 nan 8.270 nan 0.000 0.430 35 E N 0.413 120.424 120.200 -0.316 0.000 2.031 35 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 35 E C 2.137 178.618 176.600 -0.199 0.000 0.994 35 E CA 1.053 57.268 56.400 -0.308 0.000 0.800 35 E CB -0.226 29.144 29.700 -0.549 0.000 0.752 35 E HN 0.425 nan 8.360 nan 0.000 0.447 36 L N 0.433 121.557 121.223 -0.165 0.000 2.093 36 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 36 L C 2.660 179.571 176.870 0.067 0.000 1.085 36 L CA 0.680 55.536 54.840 0.026 0.000 0.755 36 L CB -0.378 41.690 42.059 0.016 0.000 0.904 36 L HN 0.083 nan 8.230 nan 0.000 0.435 37 L N -0.816 120.394 121.223 -0.021 0.000 2.201 37 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 37 L C 2.679 179.527 176.870 -0.036 0.000 1.105 37 L CA 1.339 56.169 54.840 -0.016 0.000 0.775 37 L CB -0.389 41.647 42.059 -0.039 0.000 0.913 37 L HN 0.293 nan 8.230 nan 0.000 0.440 38 T N -2.015 112.495 114.554 -0.073 0.000 2.942 38 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 38 T C 1.755 176.366 174.700 -0.149 0.000 1.062 38 T CA 1.683 63.731 62.100 -0.086 0.000 1.139 38 T CB 0.063 68.883 68.868 -0.080 0.000 0.883 38 T HN 0.246 nan 8.240 nan 0.000 0.468 39 T N 0.491 114.894 114.554 -0.252 0.000 2.978 39 T HA 0.206 4.556 4.350 -0.000 0.000 0.262 39 T C 0.461 174.750 174.700 -0.686 0.000 1.063 39 T CA 0.635 62.419 62.100 -0.526 0.000 1.140 39 T CB -0.146 68.247 68.868 -0.792 0.000 0.886 39 T HN 0.449 nan 8.240 nan 0.000 0.470 40 F N 1.215 121.134 119.950 -0.051 0.000 2.855 40 F HA 0.288 4.815 4.527 -0.000 0.000 0.317 40 F C 1.507 177.282 175.800 -0.041 0.000 1.169 40 F CA -0.800 57.177 58.000 -0.039 0.000 1.299 40 F CB 0.005 38.974 39.000 -0.052 0.000 0.962 40 F HN 0.154 nan 8.300 nan 0.000 0.506 41 E N -0.600 119.639 120.200 0.065 0.000 2.160 41 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 41 E C 2.090 178.744 176.600 0.090 0.000 0.991 41 E CA 1.935 58.354 56.400 0.031 0.000 0.810 41 E CB -0.584 29.132 29.700 0.027 0.000 0.742 41 E HN 0.267 nan 8.360 nan 0.000 0.466 42 T N -1.462 113.182 114.554 0.151 0.000 3.088 42 T HA 0.027 4.377 4.350 -0.000 0.000 0.259 42 T C 1.029 175.901 174.700 0.286 0.000 1.122 42 T CA 0.960 63.201 62.100 0.236 0.000 1.095 42 T CB -0.042 68.909 68.868 0.138 0.000 0.930 42 T HN 0.169 nan 8.240 nan 0.000 0.508 43 E N 0.090 120.422 120.200 0.221 0.000 2.473 43 E HA 0.400 4.750 4.350 -0.000 0.000 0.204 43 E C -0.132 176.561 176.600 0.155 0.000 0.994 43 E CA 0.017 56.554 56.400 0.229 0.000 0.945 43 E CB 0.539 30.386 29.700 0.244 0.000 0.990 43 E HN 0.475 nan 8.360 nan 0.000 0.493 44 L N 0.691 121.911 121.223 -0.006 0.000 2.295 44 L HA 0.303 4.643 4.340 -0.000 0.000 0.285 44 L C 1.344 177.984 176.870 -0.383 0.000 1.035 44 L CA -0.242 54.531 54.840 -0.112 0.000 0.806 44 L CB 1.684 43.694 42.059 -0.082 0.000 1.214 44 L HN 0.006 nan 8.230 nan 0.000 0.426 45 T N 1.533 115.984 114.554 -0.173 0.000 2.942 45 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 45 T C 0.316 174.940 174.700 -0.126 0.000 1.062 45 T CA 0.963 62.992 62.100 -0.119 0.000 1.139 45 T CB 0.138 69.008 68.868 0.004 0.000 0.883 45 T HN 0.808 nan 8.240 nan 0.000 0.468 46 E N -0.851 119.286 120.200 -0.105 0.000 2.389 46 E HA 0.393 4.743 4.350 -0.000 0.000 0.281 46 E C -1.954 174.612 176.600 -0.057 0.000 1.111 46 E CA -0.958 55.398 56.400 -0.073 0.000 0.869 46 E CB 0.366 30.045 29.700 -0.035 0.000 1.259 46 E HN 0.190 nan 8.360 nan 0.000 0.434 47 L N 1.433 122.627 121.223 -0.048 0.000 2.381 47 L HA 0.883 5.222 4.340 -0.000 0.000 0.274 47 L C -1.374 175.477 176.870 -0.032 0.000 0.988 47 L CA -0.529 54.285 54.840 -0.045 0.000 0.824 47 L CB 1.553 43.581 42.059 -0.052 0.000 1.263 47 L HN 0.860 nan 8.230 nan 0.000 0.410 48 A N 5.627 128.432 122.820 -0.025 0.000 2.340 48 A HA 0.786 5.106 4.320 -0.000 0.000 0.331 48 A C -1.258 176.329 177.584 0.004 0.000 1.140 48 A CA -0.605 51.427 52.037 -0.008 0.000 0.801 48 A CB 1.270 20.268 19.000 -0.002 0.000 1.234 48 A HN 0.707 nan 8.150 nan 0.000 0.469 49 L N 1.915 123.161 121.223 0.038 0.000 2.287 49 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 49 L C 0.208 177.184 176.870 0.177 0.000 1.022 49 L CA -0.299 54.607 54.840 0.109 0.000 0.814 49 L CB 1.540 43.646 42.059 0.079 0.000 1.217 49 L HN 0.755 nan 8.230 nan 0.000 0.420 50 K N 5.513 126.012 120.400 0.166 0.000 2.394 50 K HA 0.483 4.803 4.320 -0.000 0.000 0.260 50 K C -2.608 173.923 176.600 -0.115 0.000 0.967 50 K CA -1.763 54.554 56.287 0.050 0.000 0.855 50 K CB 1.745 34.239 32.500 -0.009 0.000 1.101 50 K HN 0.135 nan 8.250 nan 0.000 0.433 51 P HA 0.044 nan 4.420 nan 0.000 0.264 51 P C -0.537 176.526 177.300 -0.394 0.000 1.193 51 P CA 0.007 62.761 63.100 -0.576 0.000 0.763 51 P CB 1.133 32.685 31.700 -0.246 0.000 0.810 52 G N 1.601 110.127 108.800 -0.457 0.000 2.735 52 G HA2 0.455 4.415 3.960 -0.000 0.000 0.301 52 G HA3 0.455 4.415 3.960 -0.000 0.000 0.301 52 G C 0.407 175.214 174.900 -0.155 0.000 1.279 52 G CA -0.372 44.596 45.100 -0.220 0.000 1.019 52 G HN 0.324 nan 8.290 nan 0.000 0.497 53 T N -0.120 114.382 114.554 -0.088 0.000 3.407 53 T HA 0.328 4.678 4.350 -0.000 0.000 0.204 53 T C 1.040 175.696 174.700 -0.072 0.000 0.879 53 T CA 0.998 63.057 62.100 -0.068 0.000 2.438 53 T CB -0.540 68.305 68.868 -0.039 0.000 1.594 53 T HN 0.814 nan 8.240 nan 0.000 0.353 54 G N -1.265 107.507 108.800 -0.046 0.000 2.544 54 G HA2 0.475 4.435 3.960 -0.000 0.000 0.313 54 G HA3 0.475 4.435 3.960 -0.000 0.000 0.313 54 G C 0.767 175.655 174.900 -0.021 0.000 1.316 54 G CA -0.019 45.043 45.100 -0.064 0.000 0.944 54 G HN 1.010 nan 8.290 nan 0.000 0.489 55 G N 0.447 109.195 108.800 -0.086 0.000 2.196 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.268 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.268 55 G C 0.553 175.672 174.900 0.365 0.000 0.975 55 G CA 0.573 45.712 45.100 0.066 0.000 0.648 55 G HN 1.295 nan 8.290 nan 0.000 0.538 56 V N 0.085 120.162 119.914 0.272 0.000 2.555 56 V HA 0.572 4.692 4.120 -0.000 0.000 0.286 56 V C 0.030 176.434 176.094 0.518 0.000 1.044 56 V CA 0.388 62.875 62.300 0.311 0.000 1.026 56 V CB 1.197 33.098 31.823 0.130 0.000 0.981 56 V HN 0.406 nan 8.190 nan 0.000 0.480 57 F N 5.606 125.740 119.950 0.307 0.000 3.361 57 F HA 0.570 5.097 4.527 -0.000 0.000 0.390 57 F C -0.731 175.179 175.800 0.183 0.000 1.251 57 F CA -0.483 57.669 58.000 0.254 0.000 1.260 57 F CB 1.401 40.480 39.000 0.133 0.000 1.847 57 F HN 0.381 nan 8.300 nan 0.000 0.673 58 V N 5.615 125.495 119.914 -0.058 0.000 2.823 58 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 58 V C -1.814 174.245 176.094 -0.057 0.000 1.072 58 V CA -0.526 61.809 62.300 0.058 0.000 0.937 58 V CB 2.282 34.147 31.823 0.069 0.000 1.013 58 V HN 0.289 nan 8.190 nan 0.000 0.430 59 V N 6.645 126.598 119.914 0.065 0.000 2.417 59 V HA 0.649 4.769 4.120 -0.000 0.000 0.291 59 V C 0.062 176.168 176.094 0.021 0.000 1.024 59 V CA -0.601 61.701 62.300 0.004 0.000 0.861 59 V CB 1.612 33.449 31.823 0.024 0.000 0.985 59 V HN 0.952 nan 8.190 nan 0.000 0.436 60 R N 2.741 123.229 120.500 -0.021 0.000 2.562 60 R HA 0.797 5.137 4.340 -0.000 0.000 0.298 60 R C -1.581 174.696 176.300 -0.039 0.000 0.961 60 R CA -0.606 55.483 56.100 -0.019 0.000 0.881 60 R CB 2.370 32.659 30.300 -0.019 0.000 1.159 60 R HN 0.531 nan 8.270 nan 0.000 0.450 61 V N 3.872 123.761 119.914 -0.043 0.000 2.407 61 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 61 V C -0.647 175.427 176.094 -0.033 0.000 1.018 61 V CA -0.675 61.586 62.300 -0.065 0.000 0.842 61 V CB 1.572 33.323 31.823 -0.120 0.000 0.996 61 V HN 0.885 nan 8.190 nan 0.000 0.426 62 D N 3.881 124.277 120.400 -0.006 0.000 2.705 62 D HA -0.188 4.452 4.640 -0.000 0.000 0.240 62 D C 0.746 177.049 176.300 0.005 0.000 1.137 62 D CA 1.319 55.331 54.000 0.020 0.000 0.677 62 D CB -0.697 40.137 40.800 0.057 0.000 1.049 62 D HN 0.973 nan 8.370 nan 0.000 0.427 63 D N -1.583 118.814 120.400 -0.004 0.000 2.837 63 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 63 D C 0.069 176.365 176.300 -0.007 0.000 1.033 63 D CA 1.446 55.442 54.000 -0.006 0.000 1.021 63 D CB -0.603 40.196 40.800 -0.003 0.000 1.101 63 D HN 0.559 nan 8.370 nan 0.000 0.431 64 E N 0.786 120.980 120.200 -0.009 0.000 2.146 64 E HA 0.362 4.712 4.350 -0.000 0.000 0.282 64 E C -0.098 176.497 176.600 -0.008 0.000 0.989 64 E CA -0.419 55.975 56.400 -0.010 0.000 0.799 64 E CB 2.588 32.279 29.700 -0.014 0.000 1.088 64 E HN -0.008 nan 8.360 nan 0.000 0.397 65 V N 5.235 125.148 119.914 -0.002 0.000 2.485 65 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 65 V C 0.439 176.544 176.094 0.018 0.000 1.022 65 V CA 0.546 62.853 62.300 0.011 0.000 1.067 65 V CB 0.805 32.634 31.823 0.010 0.000 0.967 65 V HN 0.636 nan 8.190 nan 0.000 0.479 66 V N 7.307 127.251 119.914 0.050 0.000 3.523 66 V HA 0.301 4.421 4.120 -0.000 0.000 0.255 66 V C 0.270 176.474 176.094 0.183 0.000 1.226 66 V CA 0.161 62.508 62.300 0.078 0.000 1.092 66 V CB 0.604 32.462 31.823 0.059 0.000 0.817 66 V HN 0.864 nan 8.190 nan 0.000 0.458 67 W N 0.715 122.002 121.300 -0.020 0.000 3.211 67 W HA 0.452 5.112 4.660 0.000 0.000 0.335 67 W C -2.402 174.133 176.519 0.026 0.000 1.113 67 W CA -0.631 56.715 57.345 0.001 0.000 1.235 67 W CB 1.933 31.394 29.460 0.002 0.000 1.365 67 W HN 0.002 nan 8.180 nan 0.000 0.476 68 D N 4.926 125.254 120.400 -0.120 0.000 2.593 68 D HA 0.242 4.881 4.640 -0.000 0.000 0.251 68 D C 1.038 177.343 176.300 0.008 0.000 1.140 68 D CA -0.268 53.756 54.000 0.041 0.000 0.855 68 D CB 2.145 42.930 40.800 -0.025 0.000 1.267 68 D HN 0.552 nan 8.370 nan 0.000 0.532 69 R N 2.755 123.417 120.500 0.270 0.000 2.097 69 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 69 R C 0.945 177.318 176.300 0.122 0.000 1.135 69 R CA 1.564 57.816 56.100 0.254 0.000 0.934 69 R CB 0.069 30.545 30.300 0.294 0.000 0.846 69 R HN 0.306 nan 8.270 nan 0.000 0.431 70 R N 0.274 120.845 120.500 0.119 0.000 3.385 70 R HA 0.034 4.374 4.340 -0.000 0.000 0.236 70 R C 0.607 176.913 176.300 0.011 0.000 1.663 70 R CA 0.924 57.070 56.100 0.078 0.000 1.444 70 R CB -0.034 30.324 30.300 0.097 0.000 1.218 70 R HN 0.463 nan 8.270 nan 0.000 0.575 71 E N -0.230 119.940 120.200 -0.050 0.000 2.629 71 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 71 E C 0.752 177.230 176.600 -0.203 0.000 0.977 71 E CA 0.031 56.362 56.400 -0.115 0.000 1.663 71 E CB 0.353 29.970 29.700 -0.139 0.000 2.258 71 E HN 0.386 nan 8.360 nan 0.000 1.079 72 Q N 0.132 119.744 119.800 -0.313 0.000 2.103 72 Q HA 0.391 4.731 4.340 -0.000 0.000 0.219 72 Q C 0.566 176.498 176.000 -0.113 0.000 0.784 72 Q CA -0.088 55.443 55.803 -0.453 0.000 1.014 72 Q CB 2.215 30.200 28.738 -1.254 0.000 1.183 72 Q HN 0.286 nan 8.270 nan 0.000 0.469 73 G N 2.322 111.154 108.800 0.053 0.000 2.645 73 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.239 73 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.239 73 G C -0.523 174.611 174.900 0.389 0.000 1.331 73 G CA -0.443 44.785 45.100 0.214 0.000 0.890 73 G HN 0.291 nan 8.290 nan 0.000 0.572 74 F N 3.710 123.752 119.950 0.152 0.000 2.629 74 F HA 0.418 4.944 4.527 -0.000 0.000 0.377 74 F C -0.700 175.129 175.800 0.048 0.000 1.101 74 F CA -0.561 57.436 58.000 -0.006 0.000 1.301 74 F CB 0.667 39.611 39.000 -0.092 0.000 1.062 74 F HN 0.311 nan 8.300 nan 0.000 0.583 75 P HA -0.058 nan 4.420 nan 0.000 0.249 75 P C -0.552 176.262 177.300 -0.810 0.000 1.737 75 P CA 0.007 62.323 63.100 -1.308 0.000 1.128 75 P CB 0.146 31.139 31.700 -1.179 0.000 1.942 76 E N 4.989 125.000 120.200 -0.316 0.000 2.493 76 E HA -0.036 4.314 4.350 -0.000 0.000 0.255 76 E C -1.045 175.496 176.600 -0.099 0.000 0.999 76 E CA -1.528 54.906 56.400 0.056 0.000 0.934 76 E CB 0.803 30.592 29.700 0.148 0.000 0.940 76 E HN 0.258 nan 8.360 nan 0.000 0.473 77 P HA -0.265 nan 4.420 nan 0.000 0.218 77 P C 1.171 178.431 177.300 -0.067 0.000 1.165 77 P CA 1.872 64.932 63.100 -0.067 0.000 0.922 77 P CB -0.053 31.705 31.700 0.097 0.000 0.794 78 T N 0.359 114.914 114.554 0.003 0.000 2.622 78 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 78 T C 2.148 176.861 174.700 0.022 0.000 1.047 78 T CA 2.149 64.258 62.100 0.016 0.000 1.159 78 T CB -1.190 67.703 68.868 0.041 0.000 0.863 78 T HN 0.186 nan 8.240 nan 0.000 0.422 79 A N 0.876 123.718 122.820 0.035 0.000 1.884 79 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 79 A C 2.612 180.245 177.584 0.081 0.000 1.197 79 A CA 2.146 54.248 52.037 0.108 0.000 0.637 79 A CB -1.325 17.806 19.000 0.218 0.000 0.827 79 A HN 0.373 nan 8.150 nan 0.000 0.450 80 V N -0.290 119.527 119.914 -0.161 0.000 2.515 80 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 80 V C 2.228 178.297 176.094 -0.041 0.000 1.058 80 V CA 2.536 64.722 62.300 -0.190 0.000 1.064 80 V CB -0.558 30.921 31.823 -0.573 0.000 0.675 80 V HN 0.593 nan 8.190 nan 0.000 0.461 81 K N -0.566 119.832 120.400 -0.003 0.000 2.148 81 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 81 K C 2.350 179.066 176.600 0.193 0.000 1.050 81 K CA 1.323 57.700 56.287 0.150 0.000 0.942 81 K CB -0.106 32.459 32.500 0.109 0.000 0.724 81 K HN 0.332 nan 8.250 nan 0.000 0.446 82 R N 0.422 120.990 120.500 0.114 0.000 2.073 82 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 82 R C 1.975 178.320 176.300 0.073 0.000 1.120 82 R CA 0.883 57.045 56.100 0.104 0.000 0.967 82 R CB -0.110 30.242 30.300 0.087 0.000 0.862 82 R HN -0.000 nan 8.270 nan 0.000 0.436 83 L N -0.511 120.758 121.223 0.077 0.000 2.141 83 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 83 L C 2.024 178.875 176.870 -0.032 0.000 1.094 83 L CA 1.235 56.108 54.840 0.054 0.000 0.763 83 L CB -0.351 41.791 42.059 0.137 0.000 0.908 83 L HN 0.016 nan 8.230 nan 0.000 0.437 84 V N -0.720 119.142 119.914 -0.086 0.000 2.488 84 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 84 V C 2.706 178.536 176.094 -0.439 0.000 1.046 84 V CA 1.258 63.381 62.300 -0.295 0.000 1.053 84 V CB -0.576 30.993 31.823 -0.424 0.000 0.679 84 V HN 0.443 nan 8.190 nan 0.000 0.458 85 R N 0.584 120.947 120.500 -0.230 0.000 2.075 85 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 85 R C 1.829 178.076 176.300 -0.087 0.000 1.126 85 R CA 1.904 57.951 56.100 -0.088 0.000 0.963 85 R CB -0.608 29.832 30.300 0.233 0.000 0.858 85 R HN 0.451 nan 8.270 nan 0.000 0.435 86 D N 0.671 121.038 120.400 -0.055 0.000 2.322 86 D HA -0.165 4.475 4.640 -0.000 0.000 0.210 86 D C 0.906 177.148 176.300 -0.096 0.000 0.983 86 D CA 0.955 54.926 54.000 -0.048 0.000 0.902 86 D CB -0.079 40.705 40.800 -0.026 0.000 0.905 86 D HN 0.231 nan 8.370 nan 0.000 0.483 87 R N 0.206 120.601 120.500 -0.175 0.000 2.586 87 R HA 0.224 4.564 4.340 -0.000 0.000 0.306 87 R C -0.272 175.798 176.300 -0.384 0.000 1.079 87 R CA -0.036 55.918 56.100 -0.243 0.000 1.083 87 R CB 1.074 31.216 30.300 -0.264 0.000 1.306 87 R HN -0.048 nan 8.270 nan 0.000 0.567 88 V N 0.647 120.412 119.914 -0.247 0.000 3.020 88 V HA 0.263 4.382 4.120 -0.000 0.000 0.275 88 V C -0.019 176.057 176.094 -0.029 0.000 0.868 88 V CA -0.192 61.999 62.300 -0.181 0.000 1.087 88 V CB 0.793 32.505 31.823 -0.185 0.000 0.954 88 V HN 0.536 nan 8.190 nan 0.000 0.495 89 A N 0.000 122.813 122.820 -0.011 0.000 2.254 89 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 89 A CA 0.000 52.048 52.037 0.018 0.000 0.836 89 A CB 0.000 19.024 19.000 0.040 0.000 0.831 89 A HN 0.000 nan 8.150 nan 0.000 0.486