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 1a5o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 5.931 126.491 120.570 -0.017 0.000 2.500 2 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 2 I C -2.250 173.855 176.117 -0.019 0.000 1.063 2 I CA -1.686 59.602 61.300 -0.021 0.000 1.062 2 I CB 2.492 40.474 38.000 -0.029 0.000 1.223 2 I HN 0.430 nan 8.210 nan 0.000 0.435 3 P HA 0.053 nan 4.420 nan 0.000 0.261 3 P C 0.862 178.150 177.300 -0.020 0.000 1.183 3 P CA 0.729 63.821 63.100 -0.013 0.000 0.761 3 P CB 0.494 32.186 31.700 -0.013 0.000 0.785 4 G N 1.956 110.756 108.800 -0.000 0.000 2.168 4 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 4 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 4 G C 0.171 175.063 174.900 -0.012 0.000 0.997 4 G CA 0.328 45.432 45.100 0.008 0.000 0.708 4 G HN 0.717 nan 8.290 nan 0.000 0.520 5 E N -0.223 119.974 120.200 -0.006 0.000 2.398 5 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 5 E C -0.345 176.347 176.600 0.154 0.000 1.046 5 E CA -0.616 55.777 56.400 -0.012 0.000 0.908 5 E CB 0.725 30.424 29.700 -0.002 0.000 0.963 5 E HN 0.229 nan 8.360 nan 0.000 0.431 6 Y N 0.626 120.952 120.300 0.044 0.000 2.335 6 Y HA 0.203 4.753 4.550 -0.000 0.000 0.323 6 Y C 0.009 175.984 175.900 0.125 0.000 1.224 6 Y CA -0.867 57.273 58.100 0.066 0.000 1.241 6 Y CB 1.071 39.560 38.460 0.048 0.000 1.235 6 Y HN 0.670 nan 8.280 nan 0.000 0.492 7 H N 1.667 120.833 119.070 0.161 0.000 2.448 7 H HA 0.451 5.007 4.556 -0.000 0.000 0.237 7 H C -1.490 173.864 175.328 0.044 0.000 1.391 7 H CA -0.473 55.624 56.048 0.082 0.000 1.477 7 H CB 0.318 30.111 29.762 0.052 0.000 1.520 7 H HN 0.392 nan 8.280 nan 0.000 0.502 8 V N 4.722 124.695 119.914 0.097 0.000 2.572 8 V HA -0.026 4.094 4.120 -0.000 0.000 0.291 8 V C 0.513 176.560 176.094 -0.078 0.000 1.039 8 V CA -0.075 62.212 62.300 -0.021 0.000 1.055 8 V CB 0.645 32.490 31.823 0.037 0.000 0.969 8 V HN 0.645 nan 8.190 nan 0.000 0.482 9 K N 7.170 127.490 120.400 -0.133 0.000 2.185 9 K HA 0.493 4.813 4.320 -0.000 0.000 0.271 9 K C -2.288 174.282 176.600 -0.051 0.000 1.013 9 K CA -1.254 54.957 56.287 -0.125 0.000 0.943 9 K CB 0.607 33.026 32.500 -0.136 0.000 0.998 9 K HN 0.508 nan 8.250 nan 0.000 0.468 10 P HA 0.303 nan 4.420 nan 0.000 0.275 10 P C -0.087 177.206 177.300 -0.012 0.000 1.228 10 P CA -0.048 63.048 63.100 -0.007 0.000 0.786 10 P CB 1.196 32.900 31.700 0.006 0.000 0.927 11 G N 1.037 109.834 108.800 -0.006 0.000 2.339 11 G HA2 0.188 4.148 3.960 -0.000 0.000 0.275 11 G HA3 0.188 4.148 3.960 -0.000 0.000 0.275 11 G C -2.023 172.874 174.900 -0.005 0.000 1.323 11 G CA -0.682 44.413 45.100 -0.008 0.000 0.927 11 G HN 0.599 nan 8.290 nan 0.000 0.486 12 Q N -1.063 118.733 119.800 -0.006 0.000 2.501 12 Q HA 0.653 4.993 4.340 -0.000 0.000 0.288 12 Q C -1.049 174.948 176.000 -0.005 0.000 1.051 12 Q CA -1.010 54.790 55.803 -0.004 0.000 0.788 12 Q CB 2.676 31.413 28.738 -0.003 0.000 1.469 12 Q HN 0.496 nan 8.270 nan 0.000 0.416 13 I N 1.081 121.650 120.570 -0.003 0.000 2.441 13 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 13 I C -0.500 175.617 176.117 0.001 0.000 0.994 13 I CA -0.648 60.651 61.300 -0.002 0.000 1.144 13 I CB 1.521 39.521 38.000 0.000 0.000 1.314 13 I HN 0.648 nan 8.210 nan 0.000 0.445 14 A N 7.746 130.567 122.820 0.001 0.000 2.252 14 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 14 A C -0.307 177.281 177.584 0.006 0.000 1.285 14 A CA -0.473 51.565 52.037 0.002 0.000 0.900 14 A CB 0.400 19.400 19.000 0.001 0.000 1.157 14 A HN 0.686 nan 8.150 nan 0.000 0.536 15 L N 1.774 123.002 121.223 0.009 0.000 2.379 15 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 15 L C 0.378 177.257 176.870 0.014 0.000 1.084 15 L CA -0.696 54.153 54.840 0.016 0.000 0.802 15 L CB 0.524 42.596 42.059 0.020 0.000 1.175 15 L HN 0.935 nan 8.230 nan 0.000 0.448 16 N N -0.430 118.283 118.700 0.021 0.000 2.707 16 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 16 N C -0.194 175.322 175.510 0.010 0.000 0.998 16 N CA 0.723 53.783 53.050 0.018 0.000 0.751 16 N CB -1.190 37.303 38.487 0.010 0.000 0.920 16 N HN 0.859 nan 8.380 nan 0.000 0.539 17 T N -3.009 111.551 114.554 0.010 0.000 2.918 17 T HA 0.449 4.799 4.350 -0.000 0.000 0.302 17 T C 1.476 176.179 174.700 0.006 0.000 1.045 17 T CA 0.004 62.108 62.100 0.007 0.000 1.114 17 T CB 1.698 70.569 68.868 0.005 0.000 0.965 17 T HN 0.857 nan 8.240 nan 0.000 0.540 18 G N 1.870 110.673 108.800 0.006 0.000 2.147 18 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.244 18 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.244 18 G C 0.005 174.909 174.900 0.005 0.000 1.005 18 G CA 0.105 45.208 45.100 0.005 0.000 0.713 18 G HN 0.970 nan 8.290 nan 0.000 0.515 19 R N -0.327 120.177 120.500 0.006 0.000 2.686 19 R HA 0.709 5.049 4.340 -0.000 0.000 0.286 19 R C 0.518 176.827 176.300 0.015 0.000 0.969 19 R CA -0.243 55.858 56.100 0.002 0.000 0.898 19 R CB 1.636 31.932 30.300 -0.006 0.000 1.183 19 R HN 0.614 nan 8.270 nan 0.000 0.456 20 A N 1.622 124.453 122.820 0.018 0.000 2.540 20 A HA 0.286 4.606 4.320 -0.000 0.000 0.239 20 A C 0.152 177.828 177.584 0.154 0.000 1.061 20 A CA 0.393 52.474 52.037 0.072 0.000 0.758 20 A CB -0.030 19.016 19.000 0.078 0.000 0.991 20 A HN 0.753 nan 8.150 nan 0.000 0.502 21 T N -1.480 113.172 114.554 0.163 0.000 2.883 21 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 21 T C -0.463 174.262 174.700 0.041 0.000 1.117 21 T CA -0.196 61.994 62.100 0.150 0.000 1.006 21 T CB 0.958 69.853 68.868 0.045 0.000 1.191 21 T HN 2.028 nan 8.240 nan 0.000 0.508 22 C N 0.208 119.451 119.300 -0.095 0.000 3.171 22 C HA 0.824 5.284 4.460 -0.000 0.000 0.336 22 C C -0.827 174.049 174.990 -0.190 0.000 1.198 22 C CA -1.146 57.766 59.018 -0.177 0.000 1.319 22 C CB 1.046 28.596 27.740 -0.316 0.000 1.682 22 C HN 1.192 nan 8.230 nan 0.000 0.497 23 R N 1.575 121.991 120.500 -0.140 0.000 2.486 23 R HA 0.867 5.207 4.340 -0.000 0.000 0.286 23 R C -1.145 175.083 176.300 -0.120 0.000 0.999 23 R CA -0.584 55.440 56.100 -0.127 0.000 0.993 23 R CB 1.901 32.152 30.300 -0.082 0.000 1.084 23 R HN 0.662 nan 8.270 nan 0.000 0.487 24 V N 2.429 122.271 119.914 -0.120 0.000 2.808 24 V HA 0.228 4.348 4.120 -0.000 0.000 0.308 24 V C -0.420 175.656 176.094 -0.031 0.000 1.099 24 V CA -0.914 61.346 62.300 -0.068 0.000 0.920 24 V CB 2.571 34.341 31.823 -0.089 0.000 1.014 24 V HN 0.454 nan 8.190 nan 0.000 0.425 25 V N 5.071 125.001 119.914 0.027 0.000 2.432 25 V HA 0.509 4.629 4.120 -0.000 0.000 0.275 25 V C -0.191 175.959 176.094 0.093 0.000 1.043 25 V CA -0.242 62.089 62.300 0.053 0.000 0.925 25 V CB 1.648 33.504 31.823 0.055 0.000 0.985 25 V HN 0.610 nan 8.190 nan 0.000 0.466 26 V N 4.513 124.486 119.914 0.098 0.000 2.604 26 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 26 V C -0.323 175.844 176.094 0.121 0.000 1.043 26 V CA -0.694 61.651 62.300 0.075 0.000 0.888 26 V CB 1.968 33.738 31.823 -0.088 0.000 0.995 26 V HN 0.933 nan 8.190 nan 0.000 0.429 27 E N 3.021 123.295 120.200 0.124 0.000 2.218 27 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 27 E C -0.988 175.717 176.600 0.176 0.000 0.879 27 E CA -0.744 55.757 56.400 0.168 0.000 0.762 27 E CB 1.402 31.243 29.700 0.234 0.000 1.166 27 E HN 0.688 nan 8.360 nan 0.000 0.415 28 N N 2.689 121.456 118.700 0.112 0.000 2.401 28 N HA 0.045 4.784 4.740 -0.000 0.000 0.255 28 N C -0.442 175.130 175.510 0.104 0.000 1.110 28 N CA 0.317 53.416 53.050 0.082 0.000 0.949 28 N CB 0.502 39.046 38.487 0.096 0.000 1.110 28 N HN 0.521 nan 8.380 nan 0.000 0.490 29 H N 0.812 119.877 119.070 -0.008 0.000 2.586 29 H HA 0.340 4.896 4.556 -0.000 0.000 0.273 29 H C 0.991 176.318 175.328 -0.002 0.000 0.997 29 H CA 0.105 56.152 56.048 -0.002 0.000 1.177 29 H CB 0.349 30.106 29.762 -0.008 0.000 1.471 29 H HN 0.567 nan 8.280 nan 0.000 0.538 30 G N -0.084 108.770 108.800 0.090 0.000 2.547 30 G HA2 0.087 4.047 3.960 -0.000 0.000 0.291 30 G HA3 0.087 4.047 3.960 -0.000 0.000 0.291 30 G C 0.411 175.330 174.900 0.032 0.000 1.211 30 G CA -0.216 44.914 45.100 0.051 0.000 0.950 30 G HN 0.368 nan 8.290 nan 0.000 0.504 31 D N -1.369 119.046 120.400 0.025 0.000 2.350 31 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 31 D C 0.863 177.174 176.300 0.019 0.000 1.031 31 D CA 0.114 54.124 54.000 0.017 0.000 0.861 31 D CB 0.452 41.260 40.800 0.014 0.000 0.926 31 D HN 0.241 nan 8.370 nan 0.000 0.520 32 R N 0.767 121.281 120.500 0.023 0.000 2.803 32 R HA 0.495 4.835 4.340 -0.000 0.000 0.276 32 R C -2.506 173.816 176.300 0.036 0.000 0.978 32 R CA -1.895 54.219 56.100 0.025 0.000 0.939 32 R CB 1.915 32.227 30.300 0.021 0.000 1.179 32 R HN -0.016 nan 8.270 nan 0.000 0.472 33 P HA 0.147 nan 4.420 nan 0.000 0.272 33 P C -0.697 176.642 177.300 0.066 0.000 1.230 33 P CA 0.177 63.313 63.100 0.061 0.000 0.788 33 P CB 0.949 32.678 31.700 0.048 0.000 0.949 34 I N 0.801 121.438 120.570 0.110 0.000 2.647 34 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 34 I C -0.105 176.121 176.117 0.182 0.000 1.078 34 I CA -0.742 60.620 61.300 0.103 0.000 1.048 34 I CB 2.569 40.601 38.000 0.054 0.000 1.239 34 I HN 0.311 nan 8.210 nan 0.000 0.421 35 Q N 4.438 124.306 119.800 0.114 0.000 2.292 35 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 35 Q C -1.854 174.199 176.000 0.088 0.000 1.024 35 Q CA -0.574 55.302 55.803 0.122 0.000 0.768 35 Q CB 2.554 31.330 28.738 0.063 0.000 1.250 35 Q HN 0.514 nan 8.270 nan 0.000 0.447 36 V N 2.582 122.594 119.914 0.163 0.000 2.532 36 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 36 V C 0.688 176.874 176.094 0.154 0.000 1.041 36 V CA -0.495 61.877 62.300 0.120 0.000 0.926 36 V CB 1.537 33.518 31.823 0.264 0.000 0.992 36 V HN 0.863 nan 8.190 nan 0.000 0.457 37 G N 1.599 110.497 108.800 0.163 0.000 2.504 37 G HA2 0.391 4.351 3.960 -0.000 0.000 0.288 37 G HA3 0.391 4.351 3.960 -0.000 0.000 0.288 37 G C 1.074 176.140 174.900 0.276 0.000 1.182 37 G CA 0.288 45.522 45.100 0.223 0.000 0.894 37 G HN 0.920 nan 8.290 nan 0.000 0.521 38 S N -0.498 115.362 115.700 0.266 0.000 2.382 38 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 38 S C 1.501 176.227 174.600 0.210 0.000 1.027 38 S CA 1.558 59.902 58.200 0.239 0.000 0.991 38 S CB -0.302 63.067 63.200 0.283 0.000 0.823 38 S HN 0.601 nan 8.310 nan 0.000 0.469 39 H N -0.880 118.362 119.070 0.286 0.000 2.542 39 H HA 0.409 4.965 4.556 -0.000 0.000 0.283 39 H C -0.534 175.098 175.328 0.507 0.000 1.059 39 H CA -0.831 55.444 56.048 0.378 0.000 1.162 39 H CB -0.225 29.728 29.762 0.318 0.000 1.539 39 H HN 0.521 nan 8.280 nan 0.000 0.543 40 Y N 1.664 122.204 120.300 0.400 0.000 2.359 40 Y HA 0.046 4.596 4.550 -0.000 0.000 0.330 40 Y C 0.659 176.647 175.900 0.148 0.000 1.143 40 Y CA -0.494 57.825 58.100 0.365 0.000 1.318 40 Y CB 0.238 38.883 38.460 0.309 0.000 1.234 40 Y HN 0.279 nan 8.280 nan 0.000 0.522 41 H N 7.217 125.853 119.070 -0.723 0.000 3.145 41 H HA -0.087 4.469 4.556 -0.000 0.000 0.263 41 H C 0.430 175.662 175.328 -0.159 0.000 1.057 41 H CA 0.135 55.829 56.048 -0.590 0.000 1.477 41 H CB 0.244 29.317 29.762 -1.149 0.000 1.529 41 H HN 0.945 nan 8.280 nan 0.000 0.508 42 F N 4.521 124.336 119.950 -0.225 0.000 2.126 42 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 42 F C 2.468 178.230 175.800 -0.062 0.000 1.096 42 F CA 1.640 59.593 58.000 -0.080 0.000 1.255 42 F CB -0.436 38.501 39.000 -0.105 0.000 0.997 42 F HN 0.745 nan 8.300 nan 0.000 0.479 43 A N -0.754 121.882 122.820 -0.307 0.000 2.272 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.213 43 A C 1.458 178.902 177.584 -0.233 0.000 1.183 43 A CA 1.609 53.490 52.037 -0.260 0.000 0.719 43 A CB -0.745 18.049 19.000 -0.342 0.000 0.771 43 A HN 0.588 nan 8.150 nan 0.000 0.484 44 E N -0.238 119.847 120.200 -0.191 0.000 2.812 44 E HA 0.194 4.543 4.350 -0.000 0.000 0.211 44 E C 0.097 176.842 176.600 0.241 0.000 0.986 44 E CA -0.192 56.233 56.400 0.041 0.000 1.119 44 E CB 0.638 30.413 29.700 0.125 0.000 1.046 44 E HN 0.513 nan 8.360 nan 0.000 0.474 45 V N -0.886 119.088 119.914 0.100 0.000 3.546 45 V HA 0.136 4.256 4.120 -0.000 0.000 0.296 45 V C 0.746 176.804 176.094 -0.061 0.000 1.082 45 V CA -1.099 61.166 62.300 -0.058 0.000 1.086 45 V CB 0.503 32.055 31.823 -0.451 0.000 1.174 45 V HN 0.129 nan 8.190 nan 0.000 0.464 46 N N 1.875 120.504 118.700 -0.118 0.000 2.294 46 N HA 0.020 4.760 4.740 -0.000 0.000 0.263 46 N C -1.645 173.824 175.510 -0.068 0.000 1.281 46 N CA -0.721 52.286 53.050 -0.071 0.000 0.846 46 N CB 0.914 39.350 38.487 -0.084 0.000 1.061 46 N HN 0.504 nan 8.380 nan 0.000 0.478 47 P HA -0.113 nan 4.420 nan 0.000 0.222 47 P C 0.518 177.776 177.300 -0.069 0.000 1.142 47 P CA 1.225 64.287 63.100 -0.064 0.000 0.788 47 P CB 0.134 31.807 31.700 -0.044 0.000 0.767 48 A N -1.249 121.543 122.820 -0.047 0.000 2.119 48 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 48 A C 1.002 178.576 177.584 -0.017 0.000 1.152 48 A CA 0.424 52.449 52.037 -0.020 0.000 0.708 48 A CB -0.868 18.136 19.000 0.006 0.000 0.805 48 A HN 0.141 nan 8.150 nan 0.000 0.460 49 L N 0.962 122.154 121.223 -0.052 0.000 2.315 49 L HA 0.205 4.545 4.340 -0.000 0.000 0.283 49 L C 0.363 177.281 176.870 0.080 0.000 1.089 49 L CA -0.191 54.630 54.840 -0.031 0.000 0.833 49 L CB 0.802 42.761 42.059 -0.167 0.000 1.170 49 L HN 0.195 nan 8.230 nan 0.000 0.442 50 K N 5.439 125.880 120.400 0.069 0.000 2.211 50 K HA 0.590 4.910 4.320 -0.000 0.000 0.275 50 K C -1.030 175.695 176.600 0.208 0.000 1.024 50 K CA -0.342 55.935 56.287 -0.017 0.000 0.887 50 K CB 0.802 33.165 32.500 -0.228 0.000 1.084 50 K HN 0.433 nan 8.250 nan 0.000 0.463 51 F N -0.095 119.800 119.950 -0.091 0.000 2.900 51 F HA 0.187 4.714 4.527 -0.000 0.000 0.321 51 F C -1.315 174.455 175.800 -0.050 0.000 1.160 51 F CA -1.468 56.505 58.000 -0.045 0.000 0.890 51 F CB 0.432 39.431 39.000 -0.002 0.000 1.334 51 F HN 0.306 nan 8.300 nan 0.000 0.459 52 D N 1.768 122.210 120.400 0.070 0.000 2.455 52 D HA 0.197 4.837 4.640 -0.000 0.000 0.234 52 D C 1.163 177.375 176.300 -0.147 0.000 1.224 52 D CA 0.029 53.993 54.000 -0.060 0.000 0.999 52 D CB 0.521 41.336 40.800 0.025 0.000 1.072 52 D HN 0.486 nan 8.370 nan 0.000 0.514 53 R N 2.436 122.653 120.500 -0.472 0.000 2.127 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 53 R C 1.803 178.021 176.300 -0.136 0.000 1.134 53 R CA 0.753 56.582 56.100 -0.451 0.000 0.975 53 R CB -0.513 29.501 30.300 -0.476 0.000 0.865 53 R HN 0.581 nan 8.270 nan 0.000 0.447 54 Q N 0.799 120.538 119.800 -0.101 0.000 2.124 54 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 54 Q C 2.105 178.109 176.000 0.006 0.000 0.977 54 Q CA 1.902 57.684 55.803 -0.035 0.000 0.850 54 Q CB 0.077 28.793 28.738 -0.038 0.000 0.901 54 Q HN 0.267 nan 8.270 nan 0.000 0.429 55 Q N -0.231 119.568 119.800 -0.002 0.000 2.123 55 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 55 Q C 1.412 177.372 176.000 -0.068 0.000 0.966 55 Q CA 1.526 57.310 55.803 -0.032 0.000 0.845 55 Q CB -0.266 28.438 28.738 -0.056 0.000 0.907 55 Q HN 0.370 nan 8.270 nan 0.000 0.439 56 A N 0.048 122.893 122.820 0.041 0.000 2.252 56 A HA 0.455 4.775 4.320 -0.000 0.000 0.207 56 A C 0.855 178.558 177.584 0.199 0.000 1.194 56 A CA 0.444 52.541 52.037 0.101 0.000 0.809 56 A CB -0.829 18.410 19.000 0.398 0.000 0.814 56 A HN 0.439 nan 8.150 nan 0.000 0.482 57 A N -0.267 122.676 122.820 0.205 0.000 2.505 57 A HA 0.445 4.765 4.320 -0.000 0.000 0.271 57 A C 1.554 179.356 177.584 0.364 0.000 1.112 57 A CA 0.574 52.769 52.037 0.262 0.000 0.781 57 A CB -1.014 18.094 19.000 0.180 0.000 1.059 57 A HN 1.909 nan 8.150 nan 0.000 0.508 58 G N 1.195 110.257 108.800 0.437 0.000 2.157 58 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 58 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 58 G C -0.090 174.668 174.900 -0.237 0.000 0.979 58 G CA 0.545 45.755 45.100 0.183 0.000 0.650 58 G HN 0.738 nan 8.290 nan 0.000 0.529 59 Y N 0.244 120.402 120.300 -0.237 0.000 2.534 59 Y HA 0.807 5.357 4.550 -0.000 0.000 0.329 59 Y C 0.924 176.445 175.900 -0.631 0.000 1.154 59 Y CA -0.465 57.384 58.100 -0.418 0.000 1.192 59 Y CB 1.311 39.644 38.460 -0.211 0.000 1.275 59 Y HN 0.507 nan 8.280 nan 0.000 0.491 60 R N 0.005 120.277 120.500 -0.380 0.000 2.817 60 R HA 0.653 4.993 4.340 -0.000 0.000 0.268 60 R C -2.018 174.169 176.300 -0.189 0.000 1.027 60 R CA -1.057 54.873 56.100 -0.283 0.000 0.928 60 R CB 0.938 31.030 30.300 -0.347 0.000 1.228 60 R HN 0.564 nan 8.270 nan 0.000 0.469 61 L N 1.772 122.911 121.223 -0.141 0.000 2.499 61 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 61 L C 0.449 177.245 176.870 -0.122 0.000 1.195 61 L CA -0.226 54.508 54.840 -0.177 0.000 0.882 61 L CB 0.306 42.309 42.059 -0.093 0.000 1.133 61 L HN 0.637 nan 8.230 nan 0.000 0.483 62 N N 5.874 124.503 118.700 -0.118 0.000 3.178 62 N HA 0.202 4.942 4.740 -0.000 0.000 0.300 62 N C -0.788 174.692 175.510 -0.049 0.000 1.242 62 N CA -0.096 52.910 53.050 -0.073 0.000 1.192 62 N CB -0.325 38.125 38.487 -0.062 0.000 1.463 62 N HN 0.491 nan 8.380 nan 0.000 0.539 63 I N -2.155 118.398 120.570 -0.029 0.000 2.934 63 I HA 0.687 4.857 4.170 -0.000 0.000 0.306 63 I C -2.458 173.682 176.117 0.037 0.000 1.110 63 I CA -2.617 58.682 61.300 -0.000 0.000 1.019 63 I CB 2.014 40.016 38.000 0.003 0.000 1.227 63 I HN -0.075 nan 8.210 nan 0.000 0.434 64 P HA 0.049 nan 4.420 nan 0.000 0.265 64 P C -0.090 177.276 177.300 0.109 0.000 1.193 64 P CA 0.063 63.202 63.100 0.065 0.000 0.765 64 P CB 0.516 32.243 31.700 0.045 0.000 0.823 65 A N 3.036 125.948 122.820 0.154 0.000 2.584 65 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 65 A C 1.620 179.283 177.584 0.131 0.000 1.043 65 A CA 0.991 53.157 52.037 0.214 0.000 0.756 65 A CB -1.344 17.758 19.000 0.169 0.000 0.963 65 A HN 0.942 nan 8.150 nan 0.000 0.511 66 G N 1.478 110.367 108.800 0.148 0.000 2.299 66 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 66 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 66 G C 0.810 175.770 174.900 0.100 0.000 1.027 66 G CA 0.984 46.145 45.100 0.102 0.000 0.619 66 G HN 2.150 nan 8.290 nan 0.000 0.513 67 T N -0.987 113.625 114.554 0.097 0.000 2.732 67 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 67 T C 0.294 175.044 174.700 0.084 0.000 0.993 67 T CA 0.844 62.987 62.100 0.072 0.000 0.966 67 T CB 1.939 70.837 68.868 0.050 0.000 1.047 67 T HN 1.991 nan 8.240 nan 0.000 0.527 68 A N -0.116 122.738 122.820 0.057 0.000 2.566 68 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 68 A C -1.104 176.490 177.584 0.017 0.000 1.112 68 A CA -0.877 51.197 52.037 0.061 0.000 0.707 68 A CB 1.723 20.762 19.000 0.065 0.000 1.302 68 A HN 0.855 nan 8.150 nan 0.000 0.409 69 V N 1.152 121.078 119.914 0.020 0.000 2.495 69 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 69 V C 0.195 176.202 176.094 -0.145 0.000 1.031 69 V CA -0.558 61.682 62.300 -0.100 0.000 0.871 69 V CB 1.540 33.291 31.823 -0.120 0.000 0.988 69 V HN 0.967 nan 8.190 nan 0.000 0.432 70 R N 3.465 123.807 120.500 -0.263 0.000 2.540 70 R HA 0.660 5.000 4.340 -0.000 0.000 0.287 70 R C -1.781 174.243 176.300 -0.459 0.000 0.980 70 R CA -0.396 55.591 56.100 -0.189 0.000 0.966 70 R CB 1.131 31.377 30.300 -0.090 0.000 1.106 70 R HN 0.512 nan 8.270 nan 0.000 0.480 71 F N 2.428 122.380 119.950 0.003 0.000 2.577 71 F HA 0.297 4.824 4.527 -0.000 0.000 0.344 71 F C -0.030 175.771 175.800 0.001 0.000 1.145 71 F CA -0.867 57.135 58.000 0.004 0.000 0.996 71 F CB 1.593 40.599 39.000 0.009 0.000 1.248 71 F HN 0.352 nan 8.300 nan 0.000 0.447 72 E N 3.131 123.400 120.200 0.115 0.000 2.392 72 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 72 E C -2.390 174.261 176.600 0.085 0.000 1.108 72 E CA -1.915 54.529 56.400 0.074 0.000 0.916 72 E CB 0.421 30.139 29.700 0.031 0.000 0.989 72 E HN 0.194 nan 8.360 nan 0.000 0.432 73 P HA 0.010 nan 4.420 nan 0.000 0.264 73 P C 0.568 177.879 177.300 0.018 0.000 1.193 73 P CA 1.079 64.201 63.100 0.037 0.000 0.763 73 P CB 0.358 32.071 31.700 0.022 0.000 0.810 74 G N 1.600 110.398 108.800 -0.002 0.000 2.179 74 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 74 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 74 G C 0.297 175.193 174.900 -0.005 0.000 0.977 74 G CA -0.067 45.007 45.100 -0.043 0.000 0.641 74 G HN 0.637 nan 8.290 nan 0.000 0.533 75 Q N 0.380 120.214 119.800 0.056 0.000 2.373 75 Q HA 0.550 4.890 4.340 -0.000 0.000 0.255 75 Q C 0.041 176.126 176.000 0.141 0.000 0.980 75 Q CA 0.128 55.988 55.803 0.095 0.000 0.882 75 Q CB 0.424 29.238 28.738 0.127 0.000 1.249 75 Q HN 0.371 nan 8.270 nan 0.000 0.438 76 K N 2.656 123.126 120.400 0.117 0.000 2.482 76 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 76 K C -1.632 175.038 176.600 0.115 0.000 0.936 76 K CA -0.688 55.676 56.287 0.129 0.000 0.791 76 K CB 1.164 33.710 32.500 0.077 0.000 1.213 76 K HN 0.792 nan 8.250 nan 0.000 0.428 77 R N 1.130 121.722 120.500 0.152 0.000 2.716 77 R HA 0.292 4.632 4.340 -0.000 0.000 0.271 77 R C -1.643 174.710 176.300 0.087 0.000 1.028 77 R CA -1.108 55.046 56.100 0.090 0.000 0.883 77 R CB 1.254 31.576 30.300 0.036 0.000 1.250 77 R HN 0.489 nan 8.270 nan 0.000 0.465 78 E N 1.902 122.118 120.200 0.027 0.000 2.156 78 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 78 E C -0.725 175.853 176.600 -0.036 0.000 0.965 78 E CA -0.951 55.448 56.400 -0.001 0.000 0.789 78 E CB 1.733 31.424 29.700 -0.015 0.000 1.098 78 E HN 0.504 nan 8.360 nan 0.000 0.397 79 V N 1.025 120.895 119.914 -0.073 0.000 2.919 79 V HA 0.582 4.702 4.120 -0.000 0.000 0.316 79 V C -0.509 175.471 176.094 -0.189 0.000 1.077 79 V CA -0.946 61.272 62.300 -0.137 0.000 0.977 79 V CB 1.747 33.461 31.823 -0.183 0.000 1.039 79 V HN 0.798 nan 8.190 nan 0.000 0.441 80 E N 1.810 121.899 120.200 -0.185 0.000 2.151 80 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 80 E C -1.653 174.820 176.600 -0.212 0.000 0.936 80 E CA -0.768 55.530 56.400 -0.171 0.000 0.777 80 E CB 1.638 31.274 29.700 -0.107 0.000 1.108 80 E HN 0.652 nan 8.360 nan 0.000 0.401 81 L N 3.652 124.745 121.223 -0.217 0.000 2.334 81 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 81 L C -0.519 176.382 176.870 0.052 0.000 1.018 81 L CA -0.884 53.857 54.840 -0.165 0.000 0.811 81 L CB 1.577 43.474 42.059 -0.270 0.000 1.271 81 L HN 0.419 nan 8.230 nan 0.000 0.443 82 V N 1.027 121.009 119.914 0.114 0.000 2.709 82 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 82 V C -0.355 175.690 176.094 -0.083 0.000 1.062 82 V CA -0.773 61.578 62.300 0.084 0.000 0.901 82 V CB 1.960 33.773 31.823 -0.017 0.000 1.003 82 V HN 0.938 nan 8.190 nan 0.000 0.425 83 A N 5.637 128.262 122.820 -0.325 0.000 2.477 83 A HA 0.569 4.889 4.320 -0.000 0.000 0.246 83 A C -0.264 177.180 177.584 -0.234 0.000 1.078 83 A CA -0.024 51.615 52.037 -0.664 0.000 0.770 83 A CB -0.121 18.501 19.000 -0.631 0.000 1.011 83 A HN 0.673 nan 8.150 nan 0.000 0.494 84 F N 0.677 120.480 119.950 -0.245 0.000 2.539 84 F HA 0.388 4.915 4.527 -0.000 0.000 0.340 84 F C 1.015 176.756 175.800 -0.099 0.000 1.185 84 F CA 0.616 58.546 58.000 -0.116 0.000 1.333 84 F CB 0.670 39.622 39.000 -0.080 0.000 1.152 84 F HN 0.786 nan 8.300 nan 0.000 0.602 85 A N 1.031 123.941 122.820 0.150 0.000 3.969 85 A HA 0.818 5.138 4.320 -0.000 0.000 0.168 85 A C 0.942 178.521 177.584 -0.009 0.000 0.806 85 A CA -0.028 52.035 52.037 0.045 0.000 0.871 85 A CB -0.285 18.732 19.000 0.028 0.000 1.498 85 A HN 1.412 nan 8.150 nan 0.000 0.779 86 G N -0.643 108.123 108.800 -0.057 0.000 2.622 86 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.307 86 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.307 86 G C 0.554 175.362 174.900 -0.153 0.000 1.226 86 G CA 1.311 46.310 45.100 -0.167 0.000 0.997 86 G HN 1.140 nan 8.290 nan 0.000 0.551 87 H N 1.379 120.446 119.070 -0.005 0.000 2.548 87 H HA 0.348 4.904 4.556 -0.000 0.000 0.265 87 H C 1.262 176.593 175.328 0.005 0.000 0.969 87 H CA 0.234 56.285 56.048 0.006 0.000 1.155 87 H CB 0.185 29.957 29.762 0.018 0.000 1.394 87 H HN 0.508 nan 8.280 nan 0.000 0.570 88 R N 0.177 120.727 120.500 0.084 0.000 3.264 88 R HA -0.147 4.193 4.340 -0.000 0.000 0.251 88 R C -1.018 175.308 176.300 0.044 0.000 0.971 88 R CA 0.307 56.441 56.100 0.056 0.000 0.658 88 R CB -1.550 28.788 30.300 0.063 0.000 1.095 88 R HN 0.337 nan 8.270 nan 0.000 0.443 89 A N 0.439 123.282 122.820 0.039 0.000 2.335 89 A HA 0.599 4.919 4.320 -0.000 0.000 0.304 89 A C -0.027 177.534 177.584 -0.038 0.000 1.118 89 A CA -0.536 51.520 52.037 0.032 0.000 0.757 89 A CB 1.565 20.698 19.000 0.222 0.000 1.188 89 A HN 0.069 nan 8.150 nan 0.000 0.460 90 V N 2.841 122.625 119.914 -0.217 0.000 2.370 90 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 90 V C -0.991 174.888 176.094 -0.360 0.000 1.029 90 V CA -0.006 62.182 62.300 -0.187 0.000 0.870 90 V CB 0.436 32.089 31.823 -0.283 0.000 0.984 90 V HN 0.700 nan 8.190 nan 0.000 0.451 91 F N 3.140 123.103 119.950 0.022 0.000 2.536 91 F HA 0.820 5.347 4.527 -0.000 0.000 0.322 91 F C 0.672 176.362 175.800 -0.183 0.000 1.144 91 F CA 0.496 58.470 58.000 -0.043 0.000 0.924 91 F CB 2.087 41.045 39.000 -0.071 0.000 1.181 91 F HN 0.849 nan 8.300 nan 0.000 0.438 92 G N 1.886 110.677 108.800 -0.014 0.000 2.384 92 G HA2 0.054 4.014 3.960 -0.000 0.000 0.200 92 G HA3 0.054 4.014 3.960 -0.000 0.000 0.200 92 G C -0.303 174.490 174.900 -0.180 0.000 1.205 92 G CA -0.275 44.675 45.100 -0.250 0.000 1.116 92 G HN 0.783 nan 8.290 nan 0.000 0.547 93 F N -1.223 118.736 119.950 0.014 0.000 2.183 93 F HA -0.259 4.268 4.527 -0.000 0.000 0.318 93 F C 2.211 178.063 175.800 0.087 0.000 1.438 93 F CA 2.020 60.023 58.000 0.005 0.000 0.912 93 F CB -1.128 37.791 39.000 -0.134 0.000 4.134 93 F HN 0.584 nan 8.300 nan 0.000 0.137 94 R N 1.564 122.259 120.500 0.325 0.000 2.310 94 R HA 0.386 4.726 4.340 -0.000 0.000 0.202 94 R C 1.097 177.481 176.300 0.140 0.000 0.933 94 R CA 0.616 56.835 56.100 0.197 0.000 1.054 94 R CB -0.171 30.235 30.300 0.176 0.000 0.985 94 R HN 0.961 nan 8.270 nan 0.000 0.489 95 G N 1.880 110.771 108.800 0.152 0.000 2.272 95 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 95 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 95 G C 0.319 175.262 174.900 0.072 0.000 1.067 95 G CA 0.335 45.492 45.100 0.095 0.000 0.902 95 G HN 0.471 nan 8.290 nan 0.000 0.500 96 E N -1.479 118.778 120.200 0.095 0.000 2.400 96 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 96 E C 2.291 178.912 176.600 0.035 0.000 1.012 96 E CA 0.806 57.245 56.400 0.064 0.000 0.875 96 E CB 0.533 30.280 29.700 0.078 0.000 0.859 96 E HN 0.687 nan 8.360 nan 0.000 0.498 97 V N -0.866 119.055 119.914 0.012 0.000 2.950 97 V HA 0.039 4.159 4.120 -0.000 0.000 0.231 97 V C 0.190 176.178 176.094 -0.176 0.000 1.205 97 V CA 0.092 62.354 62.300 -0.064 0.000 1.239 97 V CB 0.432 32.213 31.823 -0.069 0.000 1.050 97 V HN 0.149 nan 8.190 nan 0.000 0.498 98 M N 1.227 120.655 119.600 -0.287 0.000 2.212 98 M HA -0.080 4.400 4.480 -0.000 0.000 0.193 98 M C 0.307 176.110 176.300 -0.829 0.000 0.493 98 M CA 1.362 56.340 55.300 -0.536 0.000 0.427 98 M CB -2.844 29.667 32.600 -0.149 0.000 1.120 98 M HN 1.048 nan 8.290 nan 0.000 0.929 99 G N -0.325 107.844 108.800 -1.052 0.000 2.327 99 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 99 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 99 G C -3.360 171.332 174.900 -0.345 0.000 1.290 99 G CA -0.796 43.930 45.100 -0.623 0.000 0.857 99 G HN 0.144 nan 8.290 nan 0.000 0.520 100 P HA 0.534 nan 4.420 nan 0.000 0.271 100 P C -0.110 177.163 177.300 -0.046 0.000 1.218 100 P CA 0.452 63.523 63.100 -0.048 0.000 0.780 100 P CB 1.904 33.602 31.700 -0.002 0.000 0.901 101 L N 0.000 121.215 121.223 -0.013 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.847 54.840 0.011 0.000 0.813 101 L CB 0.000 42.065 42.059 0.009 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502