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 2wdj_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 V N 2.788 122.697 119.914 -0.008 0.000 2.070 3 V HA -0.423 3.697 4.120 -0.000 0.000 0.100 3 V C 1.618 177.693 176.094 -0.030 0.000 0.533 3 V CA 2.502 64.793 62.300 -0.014 0.000 1.406 3 V CB -1.127 30.684 31.823 -0.020 0.000 1.610 3 V HN 0.746 nan 8.190 nan 0.000 0.921 4 K N -0.307 120.070 120.400 -0.038 0.000 2.426 4 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 4 K C 0.819 177.369 176.600 -0.083 0.000 1.028 4 K CA 0.066 56.304 56.287 -0.082 0.000 1.047 4 K CB 0.114 32.561 32.500 -0.089 0.000 0.821 4 K HN 0.443 nan 8.250 nan 0.000 0.513 5 M N 3.490 123.099 119.600 0.014 0.000 2.219 5 M HA -0.070 4.410 4.480 -0.000 0.000 0.340 5 M C -0.006 176.445 176.300 0.252 0.000 1.135 5 M CA 1.249 56.623 55.300 0.123 0.000 0.976 5 M CB -0.851 31.806 32.600 0.095 0.000 1.713 5 M HN 0.482 nan 8.290 nan 0.000 0.457 6 H N -0.359 118.772 119.070 0.102 0.000 3.043 6 H HA 0.330 4.886 4.556 -0.000 0.000 0.317 6 H C 0.249 175.614 175.328 0.062 0.000 1.321 6 H CA -0.441 55.685 56.048 0.130 0.000 1.243 6 H CB -0.528 29.396 29.762 0.270 0.000 1.924 6 H HN 0.407 nan 8.280 nan 0.000 0.527 7 V N 0.308 120.225 119.914 0.006 0.000 2.345 7 V HA -0.422 3.698 4.120 -0.000 0.000 0.235 7 V C 0.981 176.970 176.094 -0.175 0.000 0.972 7 V CA 2.075 64.321 62.300 -0.089 0.000 1.087 7 V CB -1.627 30.156 31.823 -0.067 0.000 0.765 7 V HN 0.823 nan 8.190 nan 0.000 0.522 8 K N 2.155 122.405 120.400 -0.249 0.000 2.332 8 K HA 0.554 4.874 4.320 -0.000 0.000 0.246 8 K C 0.092 176.558 176.600 -0.223 0.000 1.066 8 K CA 0.198 56.364 56.287 -0.201 0.000 0.898 8 K CB 0.047 32.445 32.500 -0.170 0.000 1.192 8 K HN 0.966 nan 8.250 nan 0.000 0.509 9 K N -2.976 117.342 120.400 -0.137 0.000 2.522 9 K HA 0.368 4.688 4.320 -0.000 0.000 0.270 9 K C -0.187 176.377 176.600 -0.060 0.000 0.926 9 K CA -0.905 55.327 56.287 -0.091 0.000 0.730 9 K CB 0.064 32.531 32.500 -0.055 0.000 1.418 9 K HN 0.464 nan 8.250 nan 0.000 0.337 10 G N 1.319 110.097 108.800 -0.036 0.000 2.909 10 G HA2 0.234 4.194 3.960 -0.000 0.000 0.269 10 G HA3 0.234 4.194 3.960 -0.000 0.000 0.269 10 G C -0.647 174.238 174.900 -0.026 0.000 0.726 10 G CA 0.848 45.932 45.100 -0.028 0.000 2.082 10 G HN 0.645 nan 8.290 nan 0.000 0.588 11 D N -1.156 119.225 120.400 -0.032 0.000 3.603 11 D HA 0.427 5.067 4.640 -0.000 0.000 0.280 11 D C -0.360 175.924 176.300 -0.026 0.000 1.435 11 D CA -0.435 53.550 54.000 -0.025 0.000 1.005 11 D CB 0.467 41.252 40.800 -0.025 0.000 1.321 11 D HN -0.101 nan 8.370 nan 0.000 0.639 12 T N -0.025 114.515 114.554 -0.023 0.000 2.779 12 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 12 T C -0.291 174.396 174.700 -0.022 0.000 0.987 12 T CA -0.454 61.634 62.100 -0.020 0.000 0.966 12 T CB 1.144 70.004 68.868 -0.013 0.000 0.933 12 T HN 0.593 nan 8.240 nan 0.000 0.442 13 V N 1.720 121.621 119.914 -0.023 0.000 3.156 13 V HA 0.938 5.058 4.120 -0.000 0.000 0.310 13 V C -1.323 174.763 176.094 -0.012 0.000 1.234 13 V CA -1.211 61.075 62.300 -0.023 0.000 1.065 13 V CB 1.818 33.620 31.823 -0.036 0.000 1.088 13 V HN 0.698 nan 8.190 nan 0.000 0.451 14 L N 0.544 121.762 121.223 -0.009 0.000 2.301 14 L HA 0.942 5.282 4.340 -0.000 0.000 0.264 14 L C -0.637 176.238 176.870 0.007 0.000 1.016 14 L CA -0.389 54.453 54.840 0.003 0.000 0.821 14 L CB 2.127 44.188 42.059 0.004 0.000 1.346 14 L HN 0.669 nan 8.230 nan 0.000 0.429 15 V N 1.785 121.713 119.914 0.023 0.000 2.975 15 V HA 0.873 4.992 4.120 -0.000 0.000 0.318 15 V C 0.428 176.544 176.094 0.036 0.000 1.077 15 V CA 0.250 62.572 62.300 0.036 0.000 1.000 15 V CB 1.475 33.340 31.823 0.069 0.000 1.066 15 V HN 0.996 nan 8.190 nan 0.000 0.452 16 A N 0.421 123.265 122.820 0.040 0.000 2.709 16 A HA 0.218 4.538 4.320 -0.000 0.000 0.212 16 A C 1.571 179.176 177.584 0.034 0.000 1.280 16 A CA 0.652 52.708 52.037 0.031 0.000 1.034 16 A CB -0.264 18.748 19.000 0.019 0.000 1.255 16 A HN 0.928 nan 8.150 nan 0.000 0.547 17 S N 0.167 115.899 115.700 0.053 0.000 2.502 17 S HA 0.268 4.738 4.470 -0.000 0.000 0.219 17 S C 1.550 176.181 174.600 0.051 0.000 1.064 17 S CA 2.252 60.487 58.200 0.059 0.000 1.173 17 S CB -0.668 62.592 63.200 0.099 0.000 1.118 17 S HN 1.666 nan 8.310 nan 0.000 0.406 18 G N 0.747 109.589 108.800 0.071 0.000 3.791 18 G HA2 0.154 4.114 3.960 -0.000 0.000 0.117 18 G HA3 0.154 4.114 3.960 -0.000 0.000 0.117 18 G C 0.705 175.600 174.900 -0.008 0.000 1.177 18 G CA 0.222 45.341 45.100 0.031 0.000 1.242 18 G HN 0.497 nan 8.290 nan 0.000 0.502 19 K N -0.148 120.241 120.400 -0.019 0.000 2.585 19 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 19 K C 0.205 176.409 176.600 -0.660 0.000 1.037 19 K CA 0.932 57.066 56.287 -0.255 0.000 0.964 19 K CB -0.176 32.196 32.500 -0.213 0.000 0.787 19 K HN 0.486 nan 8.250 nan 0.000 0.488 20 Y N -0.581 119.723 120.300 0.007 0.000 2.830 20 Y HA 0.194 4.744 4.550 -0.000 0.000 0.255 20 Y C -0.454 175.448 175.900 0.004 0.000 1.130 20 Y CA -1.033 57.070 58.100 0.006 0.000 1.217 20 Y CB 0.478 38.942 38.460 0.007 0.000 1.296 20 Y HN -0.168 nan 8.280 nan 0.000 0.571 21 K N 1.127 121.562 120.400 0.058 0.000 2.511 21 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 21 K C 1.354 177.972 176.600 0.030 0.000 1.008 21 K CA 1.526 57.837 56.287 0.040 0.000 1.050 21 K CB 0.062 32.568 32.500 0.011 0.000 0.889 21 K HN 0.525 nan 8.250 nan 0.000 0.484 22 G N 3.420 112.239 108.800 0.033 0.000 2.267 22 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 22 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 22 G C 0.320 175.240 174.900 0.033 0.000 0.998 22 G CA 0.474 45.588 45.100 0.024 0.000 0.620 22 G HN 0.649 nan 8.290 nan 0.000 0.529 23 R N -0.369 120.164 120.500 0.055 0.000 2.801 23 R HA 0.565 4.905 4.340 -0.000 0.000 0.273 23 R C -0.204 176.124 176.300 0.047 0.000 1.080 23 R CA 0.347 56.485 56.100 0.063 0.000 1.197 23 R CB 0.876 31.246 30.300 0.116 0.000 1.109 23 R HN 0.204 nan 8.270 nan 0.000 0.535 24 V N -0.609 119.328 119.914 0.038 0.000 3.012 24 V HA 0.704 4.824 4.120 -0.000 0.000 0.307 24 V C -0.121 175.983 176.094 0.016 0.000 1.166 24 V CA -0.608 61.705 62.300 0.021 0.000 0.974 24 V CB 2.308 34.140 31.823 0.014 0.000 1.040 24 V HN 1.023 nan 8.190 nan 0.000 0.428 25 G N 1.898 110.700 108.800 0.004 0.000 2.576 25 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 25 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 25 G C -1.100 173.794 174.900 -0.011 0.000 1.442 25 G CA -0.512 44.587 45.100 -0.002 0.000 0.792 25 G HN 0.701 nan 8.290 nan 0.000 0.491 26 K N -0.642 119.751 120.400 -0.012 0.000 3.063 26 K HA 0.444 4.764 4.320 -0.000 0.000 0.353 26 K C 0.917 177.502 176.600 -0.024 0.000 1.008 26 K CA -0.263 56.014 56.287 -0.016 0.000 1.228 26 K CB -0.159 32.334 32.500 -0.013 0.000 1.165 26 K HN 0.279 nan 8.250 nan 0.000 0.495 27 V N 2.314 122.214 119.914 -0.024 0.000 2.872 27 V HA -0.132 3.988 4.120 -0.000 0.000 0.302 27 V C 0.989 177.062 176.094 -0.036 0.000 1.166 27 V CA 0.893 63.175 62.300 -0.029 0.000 1.298 27 V CB 0.316 32.125 31.823 -0.023 0.000 0.894 27 V HN 0.800 nan 8.190 nan 0.000 0.509 28 K N 1.497 121.871 120.400 -0.044 0.000 2.438 28 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 28 K C 0.057 176.630 176.600 -0.045 0.000 1.033 28 K CA -0.412 55.844 56.287 -0.052 0.000 1.089 28 K CB 0.304 32.763 32.500 -0.068 0.000 0.857 28 K HN 0.629 nan 8.250 nan 0.000 0.522 29 E N 1.537 121.717 120.200 -0.034 0.000 2.024 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.163 29 E C -0.172 176.415 176.600 -0.021 0.000 1.490 29 E CA 0.456 56.842 56.400 -0.024 0.000 0.586 29 E CB -1.690 27.997 29.700 -0.020 0.000 1.041 29 E HN 0.172 nan 8.360 nan 0.000 0.296 30 V N 2.152 122.055 119.914 -0.018 0.000 3.209 30 V HA -0.157 3.963 4.120 -0.000 0.000 0.305 30 V C 1.756 177.865 176.094 0.025 0.000 1.127 30 V CA -0.013 62.289 62.300 0.004 0.000 1.235 30 V CB 0.354 32.193 31.823 0.026 0.000 0.987 30 V HN 0.404 nan 8.190 nan 0.000 0.499 31 L N 3.493 124.739 121.223 0.038 0.000 2.121 31 L HA 0.162 4.502 4.340 -0.000 0.000 0.200 31 L C -0.290 176.598 176.870 0.030 0.000 1.132 31 L CA 1.588 56.441 54.840 0.023 0.000 0.782 31 L CB -2.343 39.720 42.059 0.007 0.000 0.940 31 L HN 0.638 nan 8.230 nan 0.000 0.458 32 P HA 0.195 nan 4.420 nan 0.000 0.288 32 P C 0.633 177.933 177.300 -0.001 0.000 1.682 32 P CA 0.002 63.105 63.100 0.005 0.000 1.270 32 P CB 0.409 32.013 31.700 -0.160 0.000 1.596 33 K N 0.946 121.344 120.400 -0.004 0.000 2.044 33 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 33 K C 1.921 178.523 176.600 0.003 0.000 1.049 33 K CA 1.419 57.701 56.287 -0.008 0.000 0.927 33 K CB -0.112 32.383 32.500 -0.009 0.000 0.713 33 K HN 0.125 nan 8.250 nan 0.000 0.443 34 K N -0.334 120.072 120.400 0.010 0.000 2.404 34 K HA -0.067 4.253 4.320 -0.000 0.000 0.194 34 K C -0.624 176.003 176.600 0.046 0.000 1.023 34 K CA -0.120 56.173 56.287 0.010 0.000 1.094 34 K CB 0.194 32.689 32.500 -0.009 0.000 0.841 34 K HN 0.130 nan 8.250 nan 0.000 0.523 35 Y N -1.113 119.113 120.300 -0.123 0.000 3.477 35 Y HA -0.363 4.187 4.550 -0.000 0.000 0.216 35 Y C -0.763 175.035 175.900 -0.170 0.000 1.296 35 Y CA 0.306 58.319 58.100 -0.145 0.000 1.535 35 Y CB -1.549 36.792 38.460 -0.197 0.000 1.482 35 Y HN 0.195 nan 8.280 nan 0.000 0.597 36 A N -0.670 122.051 122.820 -0.164 0.000 2.470 36 A HA 0.989 5.309 4.320 -0.000 0.000 0.271 36 A C 0.106 177.612 177.584 -0.130 0.000 1.269 36 A CA -0.013 51.916 52.037 -0.180 0.000 0.828 36 A CB 1.309 20.247 19.000 -0.103 0.000 1.374 36 A HN 1.055 nan 8.150 nan 0.000 0.454 37 V N -4.239 115.612 119.914 -0.104 0.000 4.537 37 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 37 V C 0.030 176.081 176.094 -0.073 0.000 1.541 37 V CA -0.490 61.758 62.300 -0.086 0.000 0.869 37 V CB 0.342 32.101 31.823 -0.107 0.000 1.211 37 V HN 0.785 nan 8.190 nan 0.000 0.463 38 I N -2.313 118.213 120.570 -0.073 0.000 2.766 38 I HA 0.476 4.646 4.170 -0.000 0.000 0.297 38 I C 1.249 177.317 176.117 -0.082 0.000 0.797 38 I CA 1.181 62.437 61.300 -0.074 0.000 2.632 38 I CB 0.801 38.767 38.000 -0.056 0.000 1.637 38 I HN 0.741 nan 8.210 nan 0.000 0.485 39 V N 1.121 120.997 119.914 -0.064 0.000 0.682 39 V HA -0.302 3.818 4.120 -0.000 0.000 0.092 39 V C 0.499 176.561 176.094 -0.053 0.000 0.914 39 V CA 1.584 63.850 62.300 -0.056 0.000 3.125 39 V CB -1.011 30.775 31.823 -0.061 0.000 0.269 39 V HN 0.639 nan 8.190 nan 0.000 0.221 40 E N -0.247 119.912 120.200 -0.067 0.000 2.436 40 E HA 0.235 4.585 4.350 -0.000 0.000 0.167 40 E C 0.842 177.386 176.600 -0.092 0.000 0.898 40 E CA 0.871 57.239 56.400 -0.055 0.000 1.354 40 E CB 0.402 30.093 29.700 -0.014 0.000 1.442 40 E HN 0.850 nan 8.360 nan 0.000 0.671 41 G N 1.648 110.331 108.800 -0.196 0.000 2.609 41 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.167 41 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.167 41 G C 0.627 174.999 174.900 -0.880 0.000 1.668 41 G CA 0.487 45.280 45.100 -0.511 0.000 0.886 41 G HN 0.009 nan 8.290 nan 0.000 0.378 42 V N 1.168 120.309 119.914 -1.288 0.000 2.814 42 V HA 0.071 4.191 4.120 -0.000 0.000 0.307 42 V C 0.597 176.545 176.094 -0.243 0.000 1.089 42 V CA 1.221 63.091 62.300 -0.717 0.000 1.212 42 V CB 0.855 32.445 31.823 -0.388 0.000 0.912 42 V HN 0.645 nan 8.190 nan 0.000 0.497 43 N N 0.883 119.548 118.700 -0.058 0.000 1.952 43 N HA 0.304 5.044 4.740 -0.000 0.000 0.228 43 N C 0.008 175.534 175.510 0.026 0.000 1.398 43 N CA -0.389 52.655 53.050 -0.011 0.000 0.817 43 N CB 0.060 38.556 38.487 0.016 0.000 1.101 43 N HN 0.662 nan 8.380 nan 0.000 0.498 44 I N 1.302 121.904 120.570 0.053 0.000 3.107 44 I HA -0.278 3.892 4.170 -0.000 0.000 0.280 44 I C 0.211 176.358 176.117 0.049 0.000 0.972 44 I CA 0.498 61.835 61.300 0.060 0.000 2.258 44 I CB -0.106 37.926 38.000 0.054 0.000 0.922 44 I HN -0.216 nan 8.210 nan 0.000 0.390 45 V N 6.915 126.869 119.914 0.066 0.000 2.775 45 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 45 V C 0.803 176.926 176.094 0.049 0.000 1.062 45 V CA -0.081 62.266 62.300 0.079 0.000 1.063 45 V CB 1.305 33.208 31.823 0.133 0.000 0.994 45 V HN 0.714 nan 8.190 nan 0.000 0.483 46 K N 2.040 122.442 120.400 0.004 0.000 4.493 46 K HA 0.479 4.799 4.320 -0.000 0.000 0.206 46 K C -0.162 176.351 176.600 -0.144 0.000 1.105 46 K CA -0.468 55.778 56.287 -0.069 0.000 1.928 46 K CB 0.213 32.641 32.500 -0.120 0.000 2.779 46 K HN 0.649 nan 8.250 nan 0.000 0.614 47 K N -1.291 118.879 120.400 -0.382 0.000 2.541 47 K HA 0.232 4.552 4.320 -0.000 0.000 0.151 47 K C -0.715 175.504 176.600 -0.636 0.000 1.459 47 K CA -0.010 55.907 56.287 -0.616 0.000 1.096 47 K CB -0.428 31.969 32.500 -0.171 0.000 1.331 47 K HN 0.353 nan 8.250 nan 0.000 0.480 48 A N 1.370 123.883 122.820 -0.511 0.000 2.515 48 A HA 0.199 4.519 4.320 -0.000 0.000 0.276 48 A C 0.957 178.376 177.584 -0.275 0.000 1.104 48 A CA 0.315 52.161 52.037 -0.317 0.000 0.822 48 A CB -0.478 18.388 19.000 -0.223 0.000 1.016 48 A HN 0.181 nan 8.150 nan 0.000 0.530 49 V N 3.814 123.625 119.914 -0.171 0.000 3.649 49 V HA 0.133 4.253 4.120 -0.000 0.000 0.275 49 V C 0.895 176.944 176.094 -0.074 0.000 1.281 49 V CA 0.603 62.853 62.300 -0.083 0.000 1.143 49 V CB -1.852 29.949 31.823 -0.037 0.000 0.892 49 V HN 1.007 nan 8.190 nan 0.000 0.441 50 R N -1.671 118.770 120.500 -0.098 0.000 0.961 50 R HA -0.131 4.209 4.340 -0.000 0.000 0.431 50 R C 0.747 176.993 176.300 -0.091 0.000 1.361 50 R CA 0.251 56.292 56.100 -0.098 0.000 1.076 50 R CB -0.551 29.681 30.300 -0.114 0.000 3.235 50 R HN 0.052 nan 8.270 nan 0.000 0.516 51 V N 0.780 120.641 119.914 -0.087 0.000 2.592 51 V HA -0.295 3.824 4.120 -0.000 0.000 0.262 51 V C 0.925 176.977 176.094 -0.070 0.000 1.108 51 V CA 2.308 64.564 62.300 -0.073 0.000 1.121 51 V CB -0.772 31.010 31.823 -0.068 0.000 0.689 51 V HN 0.877 nan 8.190 nan 0.000 0.479 52 S N -3.710 111.938 115.700 -0.086 0.000 2.288 52 S HA 0.232 4.702 4.470 -0.000 0.000 0.214 52 S C -2.612 171.922 174.600 -0.110 0.000 0.720 52 S CA -1.007 57.146 58.200 -0.079 0.000 0.934 52 S CB 0.431 63.590 63.200 -0.069 0.000 1.349 52 S HN 0.134 nan 8.310 nan 0.000 0.382 53 P HA -0.156 nan 4.420 nan 0.000 0.067 53 P C -0.258 176.947 177.300 -0.159 0.000 0.748 53 P CA 0.806 63.841 63.100 -0.109 0.000 0.984 53 P CB -0.333 31.339 31.700 -0.047 0.000 1.664 54 K N 3.685 123.909 120.400 -0.293 0.000 2.336 54 K HA 0.017 4.337 4.320 -0.000 0.000 0.290 54 K C -0.306 175.908 176.600 -0.643 0.000 1.067 54 K CA -0.419 55.641 56.287 -0.377 0.000 0.962 54 K CB -0.399 31.829 32.500 -0.453 0.000 1.008 54 K HN 0.296 nan 8.250 nan 0.000 0.467 55 Y N 0.323 120.624 120.300 0.001 0.000 2.569 55 Y HA -0.278 4.272 4.550 -0.000 0.000 0.035 55 Y C -2.615 173.288 175.900 0.005 0.000 1.759 55 Y CA -0.864 57.238 58.100 0.003 0.000 1.373 55 Y CB -2.366 36.095 38.460 0.002 0.000 2.021 55 Y HN 0.814 nan 8.280 nan 0.000 0.264 56 P HA -0.264 nan 4.420 nan 0.000 0.299 56 P C 0.488 177.832 177.300 0.074 0.000 1.970 56 P CA 1.506 64.677 63.100 0.118 0.000 1.766 56 P CB 0.301 32.085 31.700 0.141 0.000 0.237 57 Q N -0.739 119.103 119.800 0.070 0.000 3.001 57 Q HA 0.215 4.555 4.340 -0.000 0.000 0.190 57 Q C 1.738 177.759 176.000 0.035 0.000 1.201 57 Q CA 1.112 56.945 55.803 0.051 0.000 1.308 57 Q CB -0.560 28.227 28.738 0.082 0.000 1.467 57 Q HN 0.735 nan 8.270 nan 0.000 0.706 58 G N -2.003 106.808 108.800 0.018 0.000 2.759 58 G HA2 0.445 4.405 3.960 -0.000 0.000 0.197 58 G HA3 0.445 4.405 3.960 -0.000 0.000 0.197 58 G C 0.182 175.080 174.900 -0.005 0.000 1.067 58 G CA 0.452 45.541 45.100 -0.018 0.000 0.742 58 G HN 0.893 nan 8.290 nan 0.000 0.651 59 G N -1.009 107.804 108.800 0.022 0.000 2.619 59 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 59 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 59 G C -0.326 174.571 174.900 -0.005 0.000 1.256 59 G CA -0.360 44.813 45.100 0.121 0.000 0.826 59 G HN 0.397 nan 8.290 nan 0.000 0.619 60 F N 0.182 120.141 119.950 0.015 0.000 2.724 60 F HA 0.363 4.890 4.527 -0.000 0.000 0.310 60 F C 2.176 177.984 175.800 0.014 0.000 1.107 60 F CA -0.662 57.346 58.000 0.013 0.000 1.218 60 F CB 0.386 39.393 39.000 0.012 0.000 1.042 60 F HN 0.363 nan 8.300 nan 0.000 0.540 61 I N -0.364 120.299 120.570 0.155 0.000 2.439 61 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 61 I C 0.957 177.111 176.117 0.061 0.000 1.139 61 I CA 0.847 62.206 61.300 0.097 0.000 1.438 61 I CB -0.667 37.376 38.000 0.072 0.000 1.085 61 I HN 0.105 nan 8.210 nan 0.000 0.427 62 E N 0.686 120.907 120.200 0.035 0.000 4.788 62 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 62 E C 0.164 176.769 176.600 0.008 0.000 1.477 62 E CA 0.941 57.346 56.400 0.009 0.000 2.443 62 E CB -0.522 29.186 29.700 0.014 0.000 2.075 62 E HN 0.282 nan 8.360 nan 0.000 0.466 63 K N -0.183 120.216 120.400 -0.003 0.000 2.305 63 K HA 0.427 4.747 4.320 -0.000 0.000 0.268 63 K C -0.942 175.645 176.600 -0.023 0.000 1.034 63 K CA -0.957 55.324 56.287 -0.009 0.000 0.879 63 K CB 0.850 33.342 32.500 -0.013 0.000 1.506 63 K HN 0.306 nan 8.250 nan 0.000 0.425 64 E N 0.844 121.022 120.200 -0.035 0.000 2.413 64 E HA 0.159 4.509 4.350 -0.000 0.000 0.263 64 E C -0.792 175.768 176.600 -0.067 0.000 1.015 64 E CA 0.188 56.550 56.400 -0.063 0.000 0.916 64 E CB 0.613 30.273 29.700 -0.068 0.000 0.947 64 E HN 0.500 nan 8.360 nan 0.000 0.440 65 A N 5.198 127.960 122.820 -0.095 0.000 2.322 65 A HA 0.409 4.728 4.320 -0.000 0.000 0.327 65 A C -1.751 175.779 177.584 -0.090 0.000 1.394 65 A CA -1.521 50.469 52.037 -0.078 0.000 0.921 65 A CB 0.344 19.305 19.000 -0.065 0.000 1.153 65 A HN 0.447 nan 8.150 nan 0.000 0.523 66 P HA -0.283 nan 4.420 nan 0.000 0.226 66 P C 0.431 177.691 177.300 -0.065 0.000 0.981 66 P CA 2.662 65.725 63.100 -0.062 0.000 1.055 66 P CB -0.798 30.876 31.700 -0.044 0.000 0.721 67 L N -6.396 114.802 121.223 -0.041 0.000 0.722 67 L HA -0.189 4.151 4.340 -0.000 0.000 0.359 67 L C 0.083 176.963 176.870 0.015 0.000 1.004 67 L CA 0.396 55.233 54.840 -0.005 0.000 1.220 67 L CB -2.138 39.899 42.059 -0.036 0.000 0.106 67 L HN 0.300 nan 8.230 nan 0.000 0.138 68 H N 3.060 122.126 119.070 -0.007 0.000 3.152 68 H HA 0.120 4.676 4.556 -0.000 0.000 0.328 68 H C 1.160 176.440 175.328 -0.080 0.000 1.032 68 H CA 1.385 57.432 56.048 -0.000 0.000 1.337 68 H CB 0.939 30.732 29.762 0.052 0.000 1.256 68 H HN 1.001 nan 8.280 nan 0.000 0.599 69 A N 3.363 126.093 122.820 -0.150 0.000 2.307 69 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 69 A C 1.926 179.479 177.584 -0.051 0.000 1.228 69 A CA 0.710 52.578 52.037 -0.283 0.000 0.857 69 A CB 0.128 18.639 19.000 -0.815 0.000 0.897 69 A HN 0.557 nan 8.150 nan 0.000 0.495 70 S N -0.854 115.063 115.700 0.362 0.000 2.526 70 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 70 S C 1.499 176.144 174.600 0.074 0.000 1.017 70 S CA 0.015 58.342 58.200 0.212 0.000 0.930 70 S CB -0.118 63.195 63.200 0.188 0.000 0.856 70 S HN 0.471 nan 8.310 nan 0.000 0.497 71 K N 1.579 122.028 120.400 0.081 0.000 2.366 71 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 71 K C 0.853 177.470 176.600 0.028 0.000 1.044 71 K CA 0.494 56.806 56.287 0.041 0.000 0.973 71 K CB -0.035 32.504 32.500 0.065 0.000 0.767 71 K HN 0.480 nan 8.250 nan 0.000 0.475 72 V N -0.535 119.387 119.914 0.012 0.000 2.834 72 V HA 0.488 4.608 4.120 -0.000 0.000 0.313 72 V C 0.049 176.137 176.094 -0.011 0.000 1.060 72 V CA -1.135 61.160 62.300 -0.007 0.000 0.989 72 V CB 1.779 33.581 31.823 -0.035 0.000 1.041 72 V HN 0.002 nan 8.190 nan 0.000 0.459 73 R N 1.807 122.300 120.500 -0.011 0.000 2.888 73 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 73 R C -2.804 173.485 176.300 -0.018 0.000 1.020 73 R CA -1.912 54.182 56.100 -0.010 0.000 0.963 73 R CB 2.691 32.991 30.300 -0.000 0.000 1.197 73 R HN 0.588 nan 8.270 nan 0.000 0.481 74 P HA 0.336 nan 4.420 nan 0.000 0.277 74 P C -0.644 176.649 177.300 -0.012 0.000 1.271 74 P CA -0.219 62.869 63.100 -0.019 0.000 0.795 74 P CB 1.311 33.001 31.700 -0.016 0.000 1.101 75 I N -1.034 119.529 120.570 -0.011 0.000 2.735 75 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 75 I C -2.093 174.020 176.117 -0.006 0.000 1.452 75 I CA -0.353 60.943 61.300 -0.007 0.000 1.061 75 I CB 1.113 39.109 38.000 -0.006 0.000 1.383 75 I HN 0.574 nan 8.210 nan 0.000 0.425 76 C N 7.451 126.749 119.300 -0.004 0.000 3.247 76 C HA 0.489 4.949 4.460 -0.000 0.000 0.375 76 C C -2.539 172.450 174.990 -0.002 0.000 1.102 76 C CA -0.440 58.577 59.018 -0.003 0.000 1.227 76 C CB 1.838 29.576 27.740 -0.003 0.000 1.586 76 C HN 0.776 nan 8.230 nan 0.000 0.544 77 P HA -0.065 nan 4.420 nan 0.000 0.016 77 P C 0.237 177.537 177.300 -0.000 0.000 0.541 77 P CA 2.276 65.376 63.100 -0.001 0.000 1.033 77 P CB -0.575 31.124 31.700 -0.001 0.000 1.901 78 A N -1.742 121.078 122.820 -0.000 0.000 3.556 78 A HA 0.358 4.678 4.320 -0.000 0.000 0.054 78 A C -0.992 176.593 177.584 0.001 0.000 1.301 78 A CA 0.265 52.302 52.037 0.000 0.000 1.208 78 A CB -0.354 18.647 19.000 0.001 0.000 0.874 78 A HN 0.903 nan 8.150 nan 0.000 0.414 79 C N -2.607 116.694 119.300 0.001 0.000 3.213 79 C HA 0.738 5.198 4.460 -0.000 0.000 0.424 79 C C 1.186 176.177 174.990 0.001 0.000 0.995 79 C CA -0.103 58.915 59.018 0.001 0.000 1.109 79 C CB 0.502 28.244 27.740 0.002 0.000 1.526 79 C HN 3.222 nan 8.230 nan 0.000 0.616 80 G N 2.094 110.895 108.800 0.001 0.000 2.556 80 G HA2 0.075 4.035 3.960 -0.000 0.000 0.283 80 G HA3 0.075 4.035 3.960 -0.000 0.000 0.283 80 G C -0.117 174.784 174.900 0.001 0.000 1.177 80 G CA 0.874 45.975 45.100 0.002 0.000 0.978 80 G HN 2.069 nan 8.290 nan 0.000 0.554 81 K N -0.756 119.646 120.400 0.003 0.000 7.330 81 K HA -0.121 4.199 4.320 -0.000 0.000 0.618 81 K C -2.371 174.232 176.600 0.005 0.000 2.584 81 K CA 0.464 56.753 56.287 0.004 0.000 1.988 81 K CB -0.532 31.970 32.500 0.003 0.000 2.207 81 K HN 0.541 nan 8.250 nan 0.000 0.233 82 P HA -0.015 nan 4.420 nan 0.000 0.286 82 P C -0.168 177.137 177.300 0.008 0.000 1.278 82 P CA -0.117 62.989 63.100 0.010 0.000 0.785 82 P CB 0.420 32.128 31.700 0.012 0.000 1.269 83 T N -3.757 110.803 114.554 0.011 0.000 2.865 83 T HA 0.725 5.075 4.350 -0.000 0.000 0.294 83 T C -0.505 174.203 174.700 0.013 0.000 1.119 83 T CA -0.911 61.195 62.100 0.010 0.000 1.007 83 T CB 1.859 70.732 68.868 0.008 0.000 1.225 83 T HN 0.227 nan 8.240 nan 0.000 0.515 84 R N -0.425 120.083 120.500 0.012 0.000 2.947 84 R HA 0.820 5.160 4.340 -0.000 0.000 0.253 84 R C -1.475 174.835 176.300 0.016 0.000 1.208 84 R CA -1.027 55.081 56.100 0.015 0.000 1.012 84 R CB 2.063 32.371 30.300 0.014 0.000 1.267 84 R HN 0.555 nan 8.270 nan 0.000 0.473 85 V N 0.840 120.765 119.914 0.018 0.000 2.709 85 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 85 V C -0.446 175.661 176.094 0.023 0.000 1.062 85 V CA -0.891 61.421 62.300 0.020 0.000 0.901 85 V CB 2.031 33.866 31.823 0.021 0.000 1.003 85 V HN 0.590 nan 8.190 nan 0.000 0.425 86 R N 1.645 122.160 120.500 0.025 0.000 2.873 86 R HA 0.480 4.820 4.340 -0.000 0.000 0.264 86 R C 1.031 177.356 176.300 0.042 0.000 1.026 86 R CA -0.663 55.456 56.100 0.032 0.000 1.002 86 R CB 2.084 32.402 30.300 0.029 0.000 1.174 86 R HN 0.883 nan 8.270 nan 0.000 0.488 87 K N 0.980 121.416 120.400 0.060 0.000 2.044 87 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 87 K C 0.216 176.873 176.600 0.094 0.000 1.045 87 K CA 0.844 57.178 56.287 0.079 0.000 0.951 87 K CB 0.139 32.711 32.500 0.121 0.000 0.738 87 K HN 0.473 nan 8.250 nan 0.000 0.443 88 K N -1.974 118.496 120.400 0.115 0.000 3.587 88 K HA -0.211 4.109 4.320 -0.000 0.000 0.294 88 K C -0.231 176.507 176.600 0.230 0.000 1.279 88 K CA 1.013 57.371 56.287 0.120 0.000 1.004 88 K CB -1.950 30.596 32.500 0.077 0.000 1.276 88 K HN 0.397 nan 8.250 nan 0.000 0.459 89 F N -1.733 118.219 119.950 0.003 0.000 3.018 89 F HA -0.242 4.285 4.527 -0.000 0.000 0.287 89 F C 0.322 176.123 175.800 0.002 0.000 0.813 89 F CA 1.625 59.627 58.000 0.002 0.000 1.209 89 F CB -1.028 37.973 39.000 0.002 0.000 1.321 89 F HN 0.271 nan 8.300 nan 0.000 0.477 90 L N -4.747 116.510 121.223 0.056 0.000 5.779 90 L HA 0.389 4.729 4.340 -0.000 0.000 0.585 90 L C 0.018 176.897 176.870 0.014 0.000 0.604 90 L CA 0.168 55.013 54.840 0.009 0.000 2.463 90 L CB -0.478 41.604 42.059 0.038 0.000 1.850 90 L HN -0.073 nan 8.230 nan 0.000 0.564 91 E N 0.246 120.464 120.200 0.028 0.000 1.740 91 E HA 0.565 4.914 4.350 -0.000 0.000 0.141 91 E C -1.348 175.267 176.600 0.026 0.000 1.657 91 E CA -0.470 55.943 56.400 0.022 0.000 1.018 91 E CB 0.478 30.192 29.700 0.025 0.000 1.903 91 E HN 0.103 nan 8.360 nan 0.000 0.626 92 N N -0.645 118.069 118.700 0.024 0.000 2.431 92 N HA 0.599 5.339 4.740 -0.000 0.000 0.275 92 N C -1.464 174.059 175.510 0.021 0.000 1.091 92 N CA 0.077 53.141 53.050 0.024 0.000 0.922 92 N CB 2.051 40.549 38.487 0.019 0.000 1.666 92 N HN 0.539 nan 8.380 nan 0.000 0.484 93 G N 0.966 109.779 108.800 0.021 0.000 2.703 93 G HA2 0.473 4.432 3.960 -0.000 0.000 0.294 93 G HA3 0.473 4.432 3.960 -0.000 0.000 0.294 93 G C -1.595 173.314 174.900 0.016 0.000 1.451 93 G CA -0.873 44.237 45.100 0.017 0.000 0.869 93 G HN 0.628 nan 8.290 nan 0.000 0.516 94 K N 0.717 121.124 120.400 0.012 0.000 2.156 94 K HA 0.690 5.010 4.320 -0.000 0.000 0.271 94 K C -0.690 175.915 176.600 0.008 0.000 0.995 94 K CA -0.755 55.538 56.287 0.011 0.000 0.890 94 K CB 2.346 34.851 32.500 0.008 0.000 1.073 94 K HN 0.273 nan 8.250 nan 0.000 0.454 95 K N 3.487 123.893 120.400 0.009 0.000 2.324 95 K HA 0.336 4.656 4.320 -0.000 0.000 0.253 95 K C 0.244 176.848 176.600 0.006 0.000 0.932 95 K CA -0.766 55.526 56.287 0.007 0.000 0.799 95 K CB 1.426 33.931 32.500 0.008 0.000 1.154 95 K HN 0.607 nan 8.250 nan 0.000 0.425 96 I N 0.745 121.318 120.570 0.004 0.000 2.235 96 I HA 0.022 4.192 4.170 -0.000 0.000 0.165 96 I C 0.805 176.925 176.117 0.005 0.000 1.422 96 I CA -0.204 61.099 61.300 0.004 0.000 0.549 96 I CB -0.051 37.950 38.000 0.002 0.000 1.900 96 I HN 0.344 nan 8.210 nan 0.000 1.128 97 R N 0.928 121.430 120.500 0.004 0.000 2.565 97 R HA 0.383 4.723 4.340 -0.000 0.000 0.286 97 R C -1.066 175.236 176.300 0.003 0.000 1.256 97 R CA -0.527 55.576 56.100 0.005 0.000 1.238 97 R CB -0.826 29.477 30.300 0.005 0.000 1.153 97 R HN 0.457 nan 8.270 nan 0.000 0.553 98 V N 3.648 123.564 119.914 0.003 0.000 6.356 98 V HA -0.344 3.776 4.120 -0.000 0.000 0.325 98 V C 0.113 176.208 176.094 0.001 0.000 0.504 98 V CA 1.046 63.347 62.300 0.002 0.000 0.668 98 V CB -2.790 29.034 31.823 0.002 0.000 0.306 98 V HN 0.867 nan 8.190 nan 0.000 0.878 99 C N -1.379 117.922 119.300 0.002 0.000 3.864 99 C HA 0.979 5.439 4.460 -0.000 0.000 0.282 99 C C 0.499 175.490 174.990 0.001 0.000 5.315 99 C CA 0.587 59.606 59.018 0.001 0.000 1.515 99 C CB 0.917 28.657 27.740 0.001 0.000 5.914 99 C HN 2.258 nan 8.230 nan 0.000 0.455 100 A N -0.091 122.730 122.820 0.001 0.000 2.395 100 A HA 0.592 4.912 4.320 -0.000 0.000 0.296 100 A C -0.883 176.702 177.584 0.001 0.000 0.983 100 A CA 0.552 52.590 52.037 0.002 0.000 0.581 100 A CB -0.423 18.578 19.000 0.002 0.000 1.426 100 A HN 1.158 nan 8.150 nan 0.000 0.503 101 K N -2.184 118.218 120.400 0.002 0.000 1.421 101 K HA 0.031 4.351 4.320 -0.000 0.000 0.718 101 K C 0.017 176.616 176.600 -0.002 0.000 1.762 101 K CA 1.838 58.126 56.287 0.001 0.000 1.298 101 K CB -0.987 31.513 32.500 -0.000 0.000 2.292 101 K HN 2.807 nan 8.250 nan 0.000 0.525 102 C N 0.000 119.297 119.300 -0.005 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568