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 2qov_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.159 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 F N 0.841 120.799 119.950 0.013 0.000 2.744 2 F HA -0.138 4.389 4.527 -0.000 0.000 0.377 2 F C 0.528 176.341 175.800 0.021 0.000 1.069 2 F CA 0.980 59.003 58.000 0.038 0.000 1.211 2 F CB -2.160 36.881 39.000 0.069 0.000 1.606 2 F HN 0.633 nan 8.300 nan 0.000 0.781 3 T N -0.293 114.349 114.554 0.147 0.000 2.769 3 T HA 0.590 4.940 4.350 -0.000 0.000 0.293 3 T C 0.313 175.073 174.700 0.099 0.000 0.931 3 T CA -0.397 61.752 62.100 0.083 0.000 1.139 3 T CB 0.790 69.682 68.868 0.039 0.000 0.881 3 T HN 0.384 nan 8.240 nan 0.000 0.532 4 I N 5.148 125.761 120.570 0.073 0.000 2.503 4 I HA 0.217 4.387 4.170 -0.000 0.000 0.277 4 I C 0.882 177.021 176.117 0.037 0.000 1.078 4 I CA -1.067 60.282 61.300 0.081 0.000 1.184 4 I CB 0.217 38.279 38.000 0.104 0.000 1.353 4 I HN 0.748 nan 8.210 nan 0.000 0.490 5 N N 5.285 124.007 118.700 0.037 0.000 2.260 5 N HA 0.515 5.255 4.740 -0.000 0.000 0.230 5 N C -0.144 175.374 175.510 0.014 0.000 1.323 5 N CA -0.105 52.955 53.050 0.017 0.000 0.897 5 N CB 1.455 39.953 38.487 0.018 0.000 1.146 5 N HN 0.584 nan 8.380 nan 0.000 0.460 6 A N -1.147 121.672 122.820 -0.001 0.000 2.396 6 A HA 0.468 4.788 4.320 -0.000 0.000 0.291 6 A C -1.863 175.713 177.584 -0.014 0.000 1.021 6 A CA -0.403 51.626 52.037 -0.014 0.000 0.563 6 A CB 0.197 19.188 19.000 -0.014 0.000 1.507 6 A HN 1.043 nan 8.150 nan 0.000 0.646 7 E N -0.656 119.533 120.200 -0.019 0.000 2.388 7 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 7 E C -1.134 175.461 176.600 -0.010 0.000 1.046 7 E CA -1.060 55.333 56.400 -0.012 0.000 0.825 7 E CB 1.067 30.761 29.700 -0.009 0.000 1.243 7 E HN 0.920 nan 8.360 nan 0.000 0.438 8 V N 1.515 121.428 119.914 -0.002 0.000 2.999 8 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 8 V C 0.767 176.863 176.094 0.003 0.000 1.084 8 V CA -0.146 62.157 62.300 0.004 0.000 1.155 8 V CB 0.227 32.056 31.823 0.008 0.000 0.975 8 V HN 0.555 nan 8.190 nan 0.000 0.490 9 R N 2.447 122.953 120.500 0.009 0.000 2.410 9 R HA 0.205 4.545 4.340 -0.000 0.000 0.288 9 R C 1.202 177.509 176.300 0.011 0.000 1.051 9 R CA -0.427 55.678 56.100 0.009 0.000 1.021 9 R CB 0.924 31.234 30.300 0.017 0.000 1.032 9 R HN 0.754 nan 8.270 nan 0.000 0.481 10 K N 1.487 121.892 120.400 0.009 0.000 2.076 10 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 10 K C -0.154 176.453 176.600 0.011 0.000 1.051 10 K CA 1.418 57.711 56.287 0.010 0.000 0.949 10 K CB 0.416 32.921 32.500 0.008 0.000 0.726 10 K HN 0.596 nan 8.250 nan 0.000 0.443 11 E N -0.924 119.283 120.200 0.013 0.000 2.780 11 E HA 0.283 4.633 4.350 -0.000 0.000 0.152 11 E C -0.831 175.779 176.600 0.017 0.000 0.820 11 E CA -0.758 55.650 56.400 0.013 0.000 0.902 11 E CB 0.289 29.996 29.700 0.011 0.000 2.035 11 E HN 0.231 nan 8.360 nan 0.000 0.384 12 Q N -1.575 118.234 119.800 0.015 0.000 2.890 12 Q HA 0.543 4.883 4.340 -0.000 0.000 0.332 12 Q C -0.261 175.745 176.000 0.010 0.000 0.784 12 Q CA -0.707 55.106 55.803 0.016 0.000 0.880 12 Q CB -0.320 28.429 28.738 0.018 0.000 1.367 12 Q HN 1.219 nan 8.270 nan 0.000 0.491 13 G N -0.033 108.770 108.800 0.004 0.000 2.758 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 13 G C 0.156 175.057 174.900 0.001 0.000 1.389 13 G CA 0.246 45.345 45.100 -0.001 0.000 0.845 13 G HN 0.917 nan 8.290 nan 0.000 0.572 14 K N 0.193 120.592 120.400 -0.002 0.000 2.001 14 K HA -0.149 4.171 4.320 -0.000 0.000 0.223 14 K C 2.820 179.425 176.600 0.009 0.000 1.055 14 K CA 3.230 59.518 56.287 0.002 0.000 0.965 14 K CB -1.009 31.491 32.500 -0.000 0.000 0.730 14 K HN 1.185 nan 8.250 nan 0.000 0.449 15 G N 0.084 108.889 108.800 0.008 0.000 2.777 15 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 15 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 15 G C 1.538 176.446 174.900 0.014 0.000 1.295 15 G CA 1.917 47.024 45.100 0.011 0.000 0.800 15 G HN 0.589 nan 8.290 nan 0.000 0.637 16 A N 0.380 123.208 122.820 0.013 0.000 1.863 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 16 A C 2.715 180.311 177.584 0.020 0.000 1.233 16 A CA 3.386 55.431 52.037 0.015 0.000 0.655 16 A CB -1.261 17.747 19.000 0.013 0.000 0.839 16 A HN 0.519 nan 8.150 nan 0.000 0.454 17 S N -0.680 115.033 115.700 0.022 0.000 2.378 17 S HA -0.312 4.158 4.470 -0.000 0.000 0.229 17 S C 2.039 176.661 174.600 0.037 0.000 1.052 17 S CA 2.033 60.252 58.200 0.031 0.000 1.084 17 S CB -0.480 62.740 63.200 0.033 0.000 0.950 17 S HN 0.575 nan 8.310 nan 0.000 0.440 18 R N 1.272 121.791 120.500 0.032 0.000 2.119 18 R HA -0.048 4.292 4.340 -0.000 0.000 0.246 18 R C 2.425 178.745 176.300 0.032 0.000 1.146 18 R CA 1.509 57.630 56.100 0.035 0.000 0.962 18 R CB -0.273 30.045 30.300 0.029 0.000 0.863 18 R HN 0.393 nan 8.270 nan 0.000 0.442 19 R N -0.155 120.361 120.500 0.026 0.000 2.073 19 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 19 R C 2.274 178.589 176.300 0.026 0.000 1.134 19 R CA 1.786 57.900 56.100 0.023 0.000 0.952 19 R CB -0.565 29.746 30.300 0.019 0.000 0.850 19 R HN 0.271 nan 8.270 nan 0.000 0.433 20 L N 0.237 121.477 121.223 0.029 0.000 2.187 20 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 20 L C 2.419 179.316 176.870 0.045 0.000 1.100 20 L CA 1.263 56.122 54.840 0.032 0.000 0.765 20 L CB -0.504 41.571 42.059 0.027 0.000 0.904 20 L HN 0.129 nan 8.230 nan 0.000 0.437 21 R N 0.349 120.878 120.500 0.048 0.000 2.189 21 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 21 R C 2.415 178.726 176.300 0.019 0.000 1.074 21 R CA 1.008 57.135 56.100 0.046 0.000 0.991 21 R CB -0.294 30.032 30.300 0.044 0.000 0.883 21 R HN 0.372 nan 8.270 nan 0.000 0.457 22 A N 1.102 123.934 122.820 0.021 0.000 2.014 22 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 22 A C 1.726 179.322 177.584 0.021 0.000 1.163 22 A CA 1.306 53.350 52.037 0.013 0.000 0.652 22 A CB 0.021 19.030 19.000 0.014 0.000 0.808 22 A HN 0.280 nan 8.150 nan 0.000 0.449 23 A N 0.061 122.900 122.820 0.033 0.000 3.012 23 A HA 0.434 4.754 4.320 -0.000 0.000 0.295 23 A C 0.385 178.010 177.584 0.069 0.000 1.338 23 A CA 0.017 52.079 52.037 0.041 0.000 0.981 23 A CB -1.154 17.866 19.000 0.034 0.000 1.091 23 A HN 0.604 nan 8.150 nan 0.000 0.602 24 N N -0.115 118.635 118.700 0.084 0.000 2.686 24 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 24 N C -0.004 175.641 175.510 0.226 0.000 1.082 24 N CA 1.583 54.733 53.050 0.166 0.000 0.725 24 N CB -1.310 37.290 38.487 0.188 0.000 1.009 24 N HN 0.663 nan 8.380 nan 0.000 0.545 25 K N 0.740 121.227 120.400 0.145 0.000 3.045 25 K HA 0.138 4.457 4.320 -0.000 0.000 0.214 25 K C -0.325 176.307 176.600 0.053 0.000 1.213 25 K CA -0.717 55.618 56.287 0.081 0.000 1.111 25 K CB -0.131 32.385 32.500 0.026 0.000 1.454 25 K HN 0.377 nan 8.250 nan 0.000 0.498 26 F N 1.158 121.133 119.950 0.042 0.000 2.590 26 F HA 0.157 4.684 4.527 -0.000 0.000 0.389 26 F C -1.969 173.871 175.800 0.066 0.000 1.049 26 F CA -2.070 55.951 58.000 0.036 0.000 1.199 26 F CB -0.228 38.786 39.000 0.024 0.000 1.058 26 F HN 0.157 nan 8.300 nan 0.000 0.556 27 P HA 0.504 nan 4.420 nan 0.000 0.275 27 P C -0.839 176.450 177.300 -0.018 0.000 1.270 27 P CA -0.093 62.980 63.100 -0.046 0.000 0.791 27 P CB 1.483 33.230 31.700 0.078 0.000 1.089 28 A N -0.824 122.001 122.820 0.009 0.000 2.410 28 A HA 0.666 4.986 4.320 -0.000 0.000 0.300 28 A C -1.449 176.159 177.584 0.040 0.000 1.077 28 A CA -0.411 51.568 52.037 -0.097 0.000 0.610 28 A CB 0.172 19.055 19.000 -0.195 0.000 1.371 28 A HN 0.479 nan 8.150 nan 0.000 0.510 29 I N -2.461 118.112 120.570 0.005 0.000 3.279 29 I HA 0.902 5.072 4.170 -0.000 0.000 0.315 29 I C -0.794 175.357 176.117 0.056 0.000 1.187 29 I CA -1.044 60.325 61.300 0.115 0.000 0.953 29 I CB 1.636 39.794 38.000 0.264 0.000 1.279 29 I HN 0.628 nan 8.210 nan 0.000 0.465 30 I N 1.803 122.410 120.570 0.062 0.000 2.752 30 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 30 I C -1.593 174.525 176.117 0.002 0.000 1.219 30 I CA -0.536 60.728 61.300 -0.060 0.000 1.030 30 I CB 2.442 40.456 38.000 0.024 0.000 1.259 30 I HN 0.824 nan 8.210 nan 0.000 0.423 31 Y N 2.720 123.073 120.300 0.089 0.000 2.702 31 Y HA 0.867 5.417 4.550 -0.000 0.000 0.336 31 Y C -0.579 175.351 175.900 0.050 0.000 1.203 31 Y CA -1.460 56.675 58.100 0.059 0.000 1.072 31 Y CB 1.076 39.569 38.460 0.055 0.000 1.327 31 Y HN 0.859 nan 8.280 nan 0.000 0.456 32 G N -0.159 108.819 108.800 0.297 0.000 2.307 32 G HA2 0.604 4.564 3.960 -0.000 0.000 0.348 32 G HA3 0.604 4.564 3.960 -0.000 0.000 0.348 32 G C -0.121 174.843 174.900 0.107 0.000 1.603 32 G CA 0.299 45.514 45.100 0.193 0.000 0.961 32 G HN 2.557 nan 8.290 nan 0.000 0.686 33 G N 1.055 109.903 108.800 0.081 0.000 2.564 33 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.273 33 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.273 33 G C 1.212 176.140 174.900 0.046 0.000 1.242 33 G CA 1.256 46.387 45.100 0.052 0.000 0.951 33 G HN 1.858 nan 8.290 nan 0.000 0.564 34 K N 0.746 121.166 120.400 0.034 0.000 2.288 34 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 34 K C 0.522 177.143 176.600 0.034 0.000 1.048 34 K CA 1.039 57.344 56.287 0.029 0.000 0.956 34 K CB 0.081 32.593 32.500 0.021 0.000 0.746 34 K HN 0.401 nan 8.250 nan 0.000 0.461 35 E N 2.139 122.363 120.200 0.041 0.000 2.220 35 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 35 E C 0.008 176.647 176.600 0.065 0.000 1.099 35 E CA 0.007 56.434 56.400 0.045 0.000 0.907 35 E CB 0.719 30.443 29.700 0.040 0.000 1.022 35 E HN 0.301 nan 8.360 nan 0.000 0.428 36 A N 5.827 128.681 122.820 0.056 0.000 2.455 36 A HA 0.213 4.533 4.320 -0.000 0.000 0.244 36 A C -1.786 175.855 177.584 0.095 0.000 1.099 36 A CA -0.789 51.286 52.037 0.064 0.000 0.786 36 A CB -0.530 18.497 19.000 0.044 0.000 1.051 36 A HN 0.360 nan 8.150 nan 0.000 0.508 37 P HA 0.293 nan 4.420 nan 0.000 0.272 37 P C -0.880 176.492 177.300 0.121 0.000 1.243 37 P CA 0.092 63.290 63.100 0.165 0.000 0.803 37 P CB 0.238 32.021 31.700 0.138 0.000 0.974 38 L N -0.331 120.972 121.223 0.133 0.000 2.543 38 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 38 L C -1.409 175.517 176.870 0.095 0.000 0.945 38 L CA -0.894 54.000 54.840 0.090 0.000 0.869 38 L CB 1.349 43.448 42.059 0.067 0.000 1.294 38 L HN 0.369 nan 8.230 nan 0.000 0.405 39 A N 6.864 129.728 122.820 0.072 0.000 2.444 39 A HA 0.675 4.995 4.320 -0.000 0.000 0.332 39 A C -0.141 177.470 177.584 0.044 0.000 1.430 39 A CA -0.517 51.561 52.037 0.068 0.000 0.975 39 A CB -0.543 18.491 19.000 0.057 0.000 1.147 39 A HN 0.696 nan 8.150 nan 0.000 0.524 40 I N -0.652 119.943 120.570 0.042 0.000 3.217 40 I HA 0.886 5.056 4.170 -0.000 0.000 0.308 40 I C -0.357 175.744 176.117 -0.027 0.000 1.091 40 I CA -1.168 60.139 61.300 0.012 0.000 1.013 40 I CB 1.454 39.466 38.000 0.020 0.000 1.250 40 I HN 0.710 nan 8.210 nan 0.000 0.496 41 E N 2.060 122.220 120.200 -0.067 0.000 2.343 41 E HA 0.712 5.062 4.350 -0.000 0.000 0.278 41 E C -1.573 174.910 176.600 -0.194 0.000 0.910 41 E CA -0.913 55.393 56.400 -0.157 0.000 0.757 41 E CB 2.417 32.054 29.700 -0.104 0.000 1.218 41 E HN 0.651 nan 8.360 nan 0.000 0.435 42 L N -0.132 120.850 121.223 -0.402 0.000 2.211 42 L HA 0.657 4.997 4.340 -0.000 0.000 0.259 42 L C -0.307 176.441 176.870 -0.203 0.000 1.031 42 L CA -1.373 53.295 54.840 -0.287 0.000 0.877 42 L CB 0.967 42.873 42.059 -0.255 0.000 1.457 42 L HN 0.558 nan 8.230 nan 0.000 0.466 43 D N -1.131 119.302 120.400 0.055 0.000 2.198 43 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 43 D C 0.336 176.928 176.300 0.487 0.000 1.079 43 D CA -0.097 54.024 54.000 0.201 0.000 0.854 43 D CB 1.560 42.432 40.800 0.121 0.000 1.148 43 D HN 0.605 nan 8.370 nan 0.000 0.456 44 H N 3.354 122.683 119.070 0.431 0.000 2.253 44 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 44 H C 0.635 175.998 175.328 0.058 0.000 1.064 44 H CA 2.268 58.475 56.048 0.266 0.000 1.264 44 H CB 0.017 29.865 29.762 0.144 0.000 1.371 44 H HN 0.486 nan 8.280 nan 0.000 0.493 45 D N -0.508 119.863 120.400 -0.049 0.000 2.362 45 D HA -0.126 4.514 4.640 -0.000 0.000 0.215 45 D C 1.608 177.834 176.300 -0.122 0.000 0.978 45 D CA 1.153 55.067 54.000 -0.144 0.000 0.921 45 D CB 0.124 40.907 40.800 -0.029 0.000 0.895 45 D HN 0.250 nan 8.370 nan 0.000 0.494 46 K N -0.735 119.638 120.400 -0.046 0.000 2.218 46 K HA 0.147 4.467 4.320 -0.000 0.000 0.214 46 K C 1.944 178.506 176.600 -0.064 0.000 1.033 46 K CA 0.072 56.342 56.287 -0.028 0.000 0.949 46 K CB -0.604 31.917 32.500 0.035 0.000 0.993 46 K HN -0.122 nan 8.250 nan 0.000 0.464 47 V N 1.848 121.783 119.914 0.034 0.000 2.453 47 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 47 V C 2.289 178.209 176.094 -0.290 0.000 1.068 47 V CA 1.916 64.211 62.300 -0.008 0.000 1.070 47 V CB -0.540 31.520 31.823 0.394 0.000 0.664 47 V HN 0.339 nan 8.190 nan 0.000 0.461 48 M N 1.755 121.146 119.600 -0.347 0.000 2.073 48 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 48 M C 1.917 177.992 176.300 -0.375 0.000 1.070 48 M CA 1.886 56.915 55.300 -0.452 0.000 1.103 48 M CB -1.166 31.033 32.600 -0.669 0.000 1.321 48 M HN 0.404 nan 8.290 nan 0.000 0.405 49 N N -0.044 118.476 118.700 -0.300 0.000 2.192 49 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 49 N C 1.747 177.087 175.510 -0.283 0.000 1.013 49 N CA 2.018 54.931 53.050 -0.229 0.000 0.863 49 N CB -0.576 37.819 38.487 -0.153 0.000 0.990 49 N HN 0.551 nan 8.380 nan 0.000 0.430 50 M N 0.705 120.041 119.600 -0.441 0.000 2.175 50 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 50 M C 2.090 177.813 176.300 -0.961 0.000 1.063 50 M CA 1.340 56.240 55.300 -0.666 0.000 1.119 50 M CB -0.450 31.595 32.600 -0.925 0.000 1.377 50 M HN 0.117 nan 8.290 nan 0.000 0.415 51 Q N 1.003 120.174 119.800 -1.048 0.000 2.515 51 Q HA -0.074 4.266 4.340 -0.000 0.000 0.215 51 Q C 1.559 177.471 176.000 -0.146 0.000 0.983 51 Q CA 1.731 57.166 55.803 -0.612 0.000 0.905 51 Q CB -0.537 28.087 28.738 -0.190 0.000 0.961 51 Q HN 0.442 nan 8.270 nan 0.000 0.503 52 A N 0.576 123.287 122.820 -0.182 0.000 1.898 52 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 52 A C 1.156 178.742 177.584 0.003 0.000 1.183 52 A CA 0.507 52.515 52.037 -0.049 0.000 0.622 52 A CB -0.113 18.847 19.000 -0.067 0.000 0.824 52 A HN 0.120 nan 8.150 nan 0.000 0.444 53 K N 1.344 121.729 120.400 -0.025 0.000 2.378 53 K HA 0.359 4.679 4.320 -0.000 0.000 0.288 53 K C 1.202 177.853 176.600 0.085 0.000 1.057 53 K CA 0.446 56.773 56.287 0.066 0.000 0.971 53 K CB 0.747 33.340 32.500 0.157 0.000 0.975 53 K HN 0.240 nan 8.250 nan 0.000 0.475 54 A N 4.916 127.812 122.820 0.127 0.000 1.958 54 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 54 A C 1.697 179.366 177.584 0.142 0.000 1.178 54 A CA 1.930 54.066 52.037 0.163 0.000 0.642 54 A CB -0.293 18.787 19.000 0.134 0.000 0.816 54 A HN 0.812 nan 8.150 nan 0.000 0.453 55 E N -1.244 119.047 120.200 0.153 0.000 2.209 55 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 55 E C 1.455 177.979 176.600 -0.128 0.000 0.993 55 E CA 0.933 57.435 56.400 0.170 0.000 0.819 55 E CB -0.483 29.502 29.700 0.475 0.000 0.745 55 E HN 0.702 nan 8.360 nan 0.000 0.477 56 F N -0.627 118.976 119.950 -0.579 0.000 2.192 56 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 56 F C 1.236 176.659 175.800 -0.628 0.000 1.079 56 F CA 1.522 58.945 58.000 -0.962 0.000 1.303 56 F CB -0.087 38.338 39.000 -0.957 0.000 1.024 56 F HN 0.116 nan 8.300 nan 0.000 0.494 57 Y N -1.853 118.323 120.300 -0.207 0.000 2.524 57 Y HA 0.066 4.616 4.550 -0.000 0.000 0.270 57 Y C 2.427 178.253 175.900 -0.122 0.000 1.094 57 Y CA 0.434 58.410 58.100 -0.208 0.000 1.276 57 Y CB -0.347 38.077 38.460 -0.060 0.000 1.130 57 Y HN -0.111 nan 8.280 nan 0.000 0.536 58 S N -0.146 115.600 115.700 0.078 0.000 2.311 58 S HA -0.108 4.362 4.470 -0.000 0.000 0.209 58 S C 0.855 175.478 174.600 0.038 0.000 1.029 58 S CA 0.342 58.582 58.200 0.066 0.000 0.968 58 S CB -0.277 62.974 63.200 0.087 0.000 0.946 58 S HN 0.322 nan 8.310 nan 0.000 0.450 59 E N 1.637 121.874 120.200 0.063 0.000 2.392 59 E HA 0.188 4.538 4.350 -0.000 0.000 0.256 59 E C -0.391 176.234 176.600 0.041 0.000 1.145 59 E CA -0.358 56.095 56.400 0.089 0.000 0.929 59 E CB 0.625 30.444 29.700 0.198 0.000 0.998 59 E HN 0.027 nan 8.360 nan 0.000 0.442 60 V N 2.347 122.292 119.914 0.052 0.000 3.432 60 V HA 0.109 4.229 4.120 -0.000 0.000 0.304 60 V C 0.455 176.576 176.094 0.044 0.000 1.107 60 V CA 0.170 62.474 62.300 0.007 0.000 1.153 60 V CB 0.088 31.914 31.823 0.005 0.000 1.072 60 V HN 0.478 nan 8.190 nan 0.000 0.485 61 L N 0.943 122.137 121.223 -0.049 0.000 2.422 61 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 61 L C -0.162 176.664 176.870 -0.074 0.000 0.984 61 L CA -0.624 54.204 54.840 -0.020 0.000 0.819 61 L CB 2.286 44.227 42.059 -0.195 0.000 1.330 61 L HN 0.757 nan 8.230 nan 0.000 0.410 62 T N -0.251 114.306 114.554 0.004 0.000 2.891 62 T HA 0.621 4.971 4.350 -0.000 0.000 0.315 62 T C -0.276 174.383 174.700 -0.069 0.000 1.054 62 T CA -0.473 61.602 62.100 -0.041 0.000 0.958 62 T CB -0.329 68.537 68.868 -0.003 0.000 1.008 62 T HN 0.216 nan 8.240 nan 0.000 0.521 63 I N 3.298 123.772 120.570 -0.160 0.000 2.519 63 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 63 I C 0.093 176.157 176.117 -0.088 0.000 1.047 63 I CA -0.671 60.533 61.300 -0.160 0.000 1.381 63 I CB 1.361 39.181 38.000 -0.300 0.000 1.417 63 I HN 0.408 nan 8.210 nan 0.000 0.540 64 V N 6.806 126.690 119.914 -0.049 0.000 2.350 64 V HA 0.671 4.791 4.120 -0.000 0.000 0.285 64 V C -0.166 175.913 176.094 -0.025 0.000 1.014 64 V CA -0.620 61.662 62.300 -0.031 0.000 0.831 64 V CB 1.212 33.026 31.823 -0.013 0.000 1.000 64 V HN 0.605 nan 8.190 nan 0.000 0.433 65 V N 0.655 120.553 119.914 -0.027 0.000 3.114 65 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 65 V C 0.362 176.449 176.094 -0.013 0.000 1.168 65 V CA -0.206 62.083 62.300 -0.018 0.000 1.015 65 V CB 1.907 33.719 31.823 -0.019 0.000 1.050 65 V HN 0.702 nan 8.190 nan 0.000 0.433 66 D N 2.340 122.735 120.400 -0.008 0.000 4.356 66 D HA -0.238 4.402 4.640 -0.000 0.000 0.223 66 D C 1.124 177.421 176.300 -0.005 0.000 1.133 66 D CA 3.587 57.584 54.000 -0.005 0.000 2.270 66 D CB -1.375 39.422 40.800 -0.004 0.000 1.185 66 D HN 1.881 nan 8.370 nan 0.000 0.408 67 G N -0.108 108.688 108.800 -0.008 0.000 4.452 67 G HA2 0.048 4.008 3.960 -0.000 0.000 0.157 67 G HA3 0.048 4.008 3.960 -0.000 0.000 0.157 67 G C 0.762 175.656 174.900 -0.009 0.000 0.823 67 G CA 0.852 45.948 45.100 -0.007 0.000 0.808 67 G HN 0.600 nan 8.290 nan 0.000 0.443 68 K N 0.558 120.951 120.400 -0.012 0.000 3.862 68 K HA 0.682 5.002 4.320 -0.000 0.000 0.243 68 K C 0.055 176.642 176.600 -0.021 0.000 1.020 68 K CA 0.163 56.441 56.287 -0.015 0.000 1.799 68 K CB 0.018 32.510 32.500 -0.014 0.000 2.987 68 K HN 0.305 nan 8.250 nan 0.000 0.818 69 E N -0.361 119.822 120.200 -0.027 0.000 2.442 69 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 69 E C 0.421 176.991 176.600 -0.049 0.000 1.082 69 E CA -0.647 55.730 56.400 -0.040 0.000 0.861 69 E CB 0.608 30.286 29.700 -0.037 0.000 1.462 69 E HN 0.465 nan 8.360 nan 0.000 0.458 70 I N -3.025 117.501 120.570 -0.072 0.000 5.007 70 I HA 0.300 4.470 4.170 -0.000 0.000 0.323 70 I C -0.493 175.565 176.117 -0.099 0.000 1.195 70 I CA -0.040 61.211 61.300 -0.081 0.000 1.407 70 I CB -0.911 37.030 38.000 -0.099 0.000 1.544 70 I HN 0.589 nan 8.210 nan 0.000 0.505 71 K N 3.058 123.380 120.400 -0.130 0.000 6.088 71 K HA -0.056 4.264 4.320 -0.000 0.000 0.624 71 K C -0.328 176.185 176.600 -0.145 0.000 1.685 71 K CA 0.892 57.102 56.287 -0.129 0.000 1.516 71 K CB -0.834 31.624 32.500 -0.071 0.000 1.815 71 K HN 0.577 nan 8.250 nan 0.000 0.319 72 V N -1.451 118.327 119.914 -0.227 0.000 3.156 72 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 72 V C -0.251 175.748 176.094 -0.159 0.000 1.234 72 V CA -1.237 60.952 62.300 -0.186 0.000 1.065 72 V CB 2.117 33.810 31.823 -0.217 0.000 1.088 72 V HN 0.414 nan 8.190 nan 0.000 0.451 73 K N 1.062 121.427 120.400 -0.057 0.000 2.154 73 K HA 0.679 4.999 4.320 -0.000 0.000 0.264 73 K C -0.057 176.607 176.600 0.108 0.000 1.008 73 K CA 0.132 56.413 56.287 -0.011 0.000 0.937 73 K CB 1.699 34.203 32.500 0.008 0.000 1.002 73 K HN 1.092 nan 8.250 nan 0.000 0.469 74 A N 3.695 126.542 122.820 0.045 0.000 2.527 74 A HA 0.067 4.387 4.320 -0.000 0.000 0.313 74 A C 0.692 178.289 177.584 0.022 0.000 1.410 74 A CA -0.359 51.715 52.037 0.062 0.000 1.060 74 A CB 0.223 19.058 19.000 -0.276 0.000 1.137 74 A HN 0.607 nan 8.150 nan 0.000 0.542 75 Q N 0.840 120.626 119.800 -0.023 0.000 2.388 75 Q HA -0.021 4.319 4.340 -0.000 0.000 0.607 75 Q C 0.188 176.157 176.000 -0.051 0.000 1.050 75 Q CA 0.549 56.333 55.803 -0.031 0.000 0.662 75 Q CB -0.075 28.643 28.738 -0.034 0.000 4.101 75 Q HN 0.875 nan 8.270 nan 0.000 0.292 76 D N -0.352 120.018 120.400 -0.051 0.000 2.329 76 D HA 0.294 4.934 4.640 -0.000 0.000 0.246 76 D C -1.210 175.052 176.300 -0.063 0.000 1.111 76 D CA -0.311 53.658 54.000 -0.051 0.000 0.941 76 D CB 1.030 41.828 40.800 -0.002 0.000 1.169 76 D HN 0.100 nan 8.370 nan 0.000 0.441 77 V N 2.411 122.299 119.914 -0.043 0.000 2.638 77 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 77 V C -1.471 174.635 176.094 0.020 0.000 1.052 77 V CA -0.546 61.757 62.300 0.004 0.000 0.885 77 V CB 1.694 33.567 31.823 0.084 0.000 0.999 77 V HN 0.597 nan 8.190 nan 0.000 0.424 78 Q N 6.764 126.599 119.800 0.059 0.000 2.466 78 Q HA 0.424 4.764 4.340 -0.000 0.000 0.242 78 Q C -0.158 175.877 176.000 0.058 0.000 1.046 78 Q CA -0.487 55.359 55.803 0.072 0.000 0.841 78 Q CB 1.240 30.058 28.738 0.133 0.000 1.193 78 Q HN 0.832 nan 8.270 nan 0.000 0.508 79 R N 0.214 120.736 120.500 0.037 0.000 2.543 79 R HA 0.357 4.697 4.340 -0.000 0.000 0.268 79 R C -0.299 176.036 176.300 0.059 0.000 1.067 79 R CA -0.790 55.337 56.100 0.045 0.000 1.142 79 R CB 0.662 30.985 30.300 0.039 0.000 1.110 79 R HN 0.440 nan 8.270 nan 0.000 0.549 80 H N 0.657 119.722 119.070 -0.010 0.000 2.790 80 H HA 0.086 4.642 4.556 -0.000 0.000 0.358 80 H C -1.596 173.766 175.328 0.057 0.000 1.103 80 H CA -1.004 55.046 56.048 0.003 0.000 1.426 80 H CB 1.207 30.930 29.762 -0.066 0.000 1.424 80 H HN 0.439 nan 8.280 nan 0.000 0.599 81 P HA -0.156 nan 4.420 nan 0.000 0.217 81 P C -0.292 177.206 177.300 0.331 0.000 1.148 81 P CA 1.953 65.102 63.100 0.081 0.000 0.828 81 P CB 0.083 31.784 31.700 0.003 0.000 0.783 82 Y N -5.696 114.736 120.300 0.221 0.000 2.580 82 Y HA 0.427 4.977 4.550 -0.000 0.000 0.290 82 Y C 0.238 176.226 175.900 0.148 0.000 0.981 82 Y CA -0.792 57.404 58.100 0.160 0.000 1.120 82 Y CB 0.134 38.661 38.460 0.111 0.000 1.415 82 Y HN -0.391 nan 8.280 nan 0.000 0.588 83 K N 3.734 123.947 120.400 -0.311 0.000 2.258 83 K HA 0.326 4.646 4.320 -0.000 0.000 0.284 83 K C -2.677 173.788 176.600 -0.226 0.000 1.051 83 K CA -2.128 53.830 56.287 -0.547 0.000 0.923 83 K CB 0.941 32.782 32.500 -1.098 0.000 1.046 83 K HN -0.099 nan 8.250 nan 0.000 0.474 84 P HA -0.100 nan 4.420 nan 0.000 0.240 84 P C -1.499 175.789 177.300 -0.020 0.000 1.594 84 P CA 0.590 63.653 63.100 -0.062 0.000 1.184 84 P CB -0.271 31.394 31.700 -0.059 0.000 1.915 85 K N 0.360 120.764 120.400 0.007 0.000 2.660 85 K HA 0.397 4.717 4.320 -0.000 0.000 0.285 85 K C -1.183 175.436 176.600 0.031 0.000 0.997 85 K CA -1.029 55.320 56.287 0.103 0.000 0.861 85 K CB 0.668 33.130 32.500 -0.063 0.000 1.469 85 K HN -0.085 nan 8.250 nan 0.000 0.395 86 L N 0.482 121.718 121.223 0.022 0.000 2.569 86 L HA 0.398 4.738 4.340 -0.000 0.000 0.247 86 L C 0.752 177.543 176.870 -0.132 0.000 1.135 86 L CA -0.500 54.274 54.840 -0.110 0.000 0.812 86 L CB 0.682 42.570 42.059 -0.286 0.000 1.431 86 L HN 0.845 nan 8.230 nan 0.000 0.499 87 Q N -1.870 117.940 119.800 0.017 0.000 2.303 87 Q HA 0.155 4.495 4.340 -0.000 0.000 0.175 87 Q C -0.690 175.520 176.000 0.351 0.000 0.643 87 Q CA -0.268 55.631 55.803 0.160 0.000 0.871 87 Q CB 1.011 29.829 28.738 0.134 0.000 1.206 87 Q HN 0.607 nan 8.270 nan 0.000 0.424 88 H N 0.218 119.397 119.070 0.183 0.000 2.771 88 H HA 0.635 5.191 4.556 -0.000 0.000 0.361 88 H C -1.642 173.764 175.328 0.130 0.000 1.108 88 H CA -1.058 55.097 56.048 0.177 0.000 1.201 88 H CB 1.289 31.108 29.762 0.094 0.000 1.681 88 H HN 0.226 nan 8.280 nan 0.000 0.534 89 I N 0.576 120.808 120.570 -0.564 0.000 2.865 89 I HA 0.555 4.725 4.170 -0.000 0.000 0.302 89 I C -1.135 174.554 176.117 -0.713 0.000 1.140 89 I CA -0.827 60.192 61.300 -0.468 0.000 1.021 89 I CB 2.334 40.206 38.000 -0.214 0.000 1.233 89 I HN 0.452 nan 8.210 nan 0.000 0.427 90 D N 2.755 122.840 120.400 -0.525 0.000 2.385 90 D HA 0.723 5.363 4.640 -0.000 0.000 0.254 90 D C -1.263 174.635 176.300 -0.671 0.000 1.053 90 D CA 0.066 53.808 54.000 -0.430 0.000 0.992 90 D CB 1.301 42.037 40.800 -0.107 0.000 1.145 90 D HN 0.518 nan 8.370 nan 0.000 0.523 91 F N -0.572 119.161 119.950 -0.362 0.000 2.635 91 F HA 0.339 4.866 4.527 0.000 0.000 0.314 91 F C -1.050 174.441 175.800 -0.515 0.000 1.119 91 F CA -1.116 56.679 58.000 -0.343 0.000 1.000 91 F CB 1.811 40.660 39.000 -0.252 0.000 1.278 91 F HN -0.063 nan 8.300 nan 0.000 0.446 92 V N 3.753 123.629 119.914 -0.064 0.000 2.334 92 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 92 V C 0.198 176.265 176.094 -0.045 0.000 1.016 92 V CA -0.857 61.389 62.300 -0.091 0.000 0.832 92 V CB 1.298 33.128 31.823 0.012 0.000 0.999 92 V HN 0.632 nan 8.190 nan 0.000 0.439 93 R N 3.221 123.697 120.500 -0.040 0.000 2.549 93 R HA 0.266 4.606 4.340 -0.000 0.000 0.336 93 R C 0.268 176.561 176.300 -0.012 0.000 0.891 93 R CA 0.432 56.515 56.100 -0.028 0.000 1.102 93 R CB 0.280 30.582 30.300 0.003 0.000 0.899 93 R HN 0.859 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.801 122.820 -0.031 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 94 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486