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 3mxe_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.987 120.796 119.800 0.014 0.000 2.322 2 Q HA 0.696 5.035 4.340 -0.002 0.000 0.265 2 Q C -1.241 174.768 176.000 0.015 0.000 0.985 2 Q CA -0.626 55.184 55.803 0.011 0.000 0.849 2 Q CB 1.031 29.779 28.738 0.016 0.000 1.274 2 Q HN 0.426 nan 8.270 nan 0.000 0.449 3 I N 4.151 124.724 120.570 0.005 0.000 2.354 3 I HA 0.247 4.416 4.170 -0.002 0.000 0.286 3 I C 0.443 176.556 176.117 -0.007 0.000 1.007 3 I CA -0.649 60.656 61.300 0.008 0.000 1.167 3 I CB 1.675 39.675 38.000 -0.000 0.000 1.320 3 I HN 0.686 nan 8.210 nan 0.000 0.458 4 T N 3.531 118.089 114.554 0.007 0.000 2.788 4 T HA 0.441 4.790 4.350 -0.002 0.000 0.287 4 T C 0.472 175.124 174.700 -0.080 0.000 1.007 4 T CA -0.519 61.545 62.100 -0.059 0.000 1.005 4 T CB 1.250 70.104 68.868 -0.023 0.000 1.012 4 T HN 0.472 nan 8.240 nan 0.000 0.530 5 L N -0.159 120.928 121.223 -0.227 0.000 3.066 5 L HA 0.329 4.668 4.340 -0.002 0.000 0.265 5 L C 1.203 177.995 176.870 -0.131 0.000 1.232 5 L CA -0.584 54.160 54.840 -0.160 0.000 1.031 5 L CB -0.239 41.711 42.059 -0.182 0.000 1.379 5 L HN 0.776 nan 8.230 nan 0.000 0.563 6 W N 1.825 123.118 121.300 -0.011 0.000 2.342 6 W HA -0.140 4.519 4.660 -0.001 0.000 0.297 6 W C 1.376 177.888 176.519 -0.011 0.000 1.213 6 W CA 0.570 57.908 57.345 -0.011 0.000 1.251 6 W CB 0.160 29.616 29.460 -0.008 0.000 1.136 6 W HN 0.139 nan 8.180 nan 0.000 0.526 7 K N -0.238 120.295 120.400 0.222 0.000 2.395 7 K HA 0.556 4.875 4.320 -0.002 0.000 0.245 7 K C -0.381 176.257 176.600 0.063 0.000 1.017 7 K CA -1.045 55.315 56.287 0.121 0.000 0.852 7 K CB 0.967 33.529 32.500 0.103 0.000 1.311 7 K HN -0.271 nan 8.250 nan 0.000 0.452 8 R N 1.321 121.845 120.500 0.040 0.000 2.538 8 R HA 0.048 4.387 4.340 -0.002 0.000 0.282 8 R C -1.887 174.423 176.300 0.017 0.000 1.009 8 R CA -1.147 54.964 56.100 0.019 0.000 1.063 8 R CB -0.002 30.305 30.300 0.013 0.000 0.945 8 R HN 0.471 nan 8.270 nan 0.000 0.414 9 P HA 0.030 nan 4.420 nan 0.000 0.230 9 P C -0.686 176.615 177.300 0.002 0.000 1.791 9 P CA 0.253 63.354 63.100 0.003 0.000 1.020 9 P CB 0.054 31.748 31.700 -0.009 0.000 1.977 10 L N 2.323 123.550 121.223 0.007 0.000 2.305 10 L HA 0.404 4.744 4.340 -0.002 0.000 0.281 10 L C 0.869 177.743 176.870 0.008 0.000 1.085 10 L CA -0.643 54.200 54.840 0.006 0.000 0.813 10 L CB 1.337 43.401 42.059 0.007 0.000 1.157 10 L HN 0.080 nan 8.230 nan 0.000 0.436 11 V N -0.584 119.333 119.914 0.005 0.000 3.130 11 V HA 0.566 4.685 4.120 -0.002 0.000 0.310 11 V C -0.080 176.019 176.094 0.008 0.000 1.158 11 V CA -0.723 61.582 62.300 0.009 0.000 1.029 11 V CB 1.845 33.673 31.823 0.007 0.000 1.057 11 V HN 0.616 nan 8.190 nan 0.000 0.436 12 T N 4.610 119.171 114.554 0.013 0.000 2.832 12 T HA 0.625 4.974 4.350 -0.002 0.000 0.296 12 T C 0.052 174.759 174.700 0.013 0.000 0.968 12 T CA 0.159 62.266 62.100 0.011 0.000 1.107 12 T CB 0.241 69.116 68.868 0.012 0.000 0.916 12 T HN 0.923 nan 8.240 nan 0.000 0.517 13 I N 0.532 121.106 120.570 0.007 0.000 2.740 13 I HA 0.794 4.963 4.170 -0.002 0.000 0.303 13 I C -0.439 175.679 176.117 0.002 0.000 1.044 13 I CA -1.458 59.846 61.300 0.007 0.000 1.064 13 I CB 2.208 40.210 38.000 0.003 0.000 1.249 13 I HN 0.415 nan 8.210 nan 0.000 0.433 14 R N 4.707 125.209 120.500 0.002 0.000 2.534 14 R HA 0.701 5.040 4.340 -0.002 0.000 0.301 14 R C -1.744 174.551 176.300 -0.010 0.000 0.961 14 R CA -0.731 55.367 56.100 -0.004 0.000 0.871 14 R CB 2.114 32.413 30.300 -0.001 0.000 1.170 14 R HN 0.918 nan 8.270 nan 0.000 0.446 15 I N 5.679 126.238 120.570 -0.020 0.000 2.493 15 I HA 0.396 4.565 4.170 -0.002 0.000 0.279 15 I C 0.423 176.519 176.117 -0.034 0.000 1.045 15 I CA 0.391 61.673 61.300 -0.030 0.000 1.106 15 I CB 0.996 38.969 38.000 -0.044 0.000 1.216 15 I HN 0.971 nan 8.210 nan 0.000 0.459 16 G N 5.127 113.912 108.800 -0.026 0.000 2.622 16 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.307 16 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.307 16 G C 0.819 175.707 174.900 -0.020 0.000 1.226 16 G CA 0.320 45.406 45.100 -0.023 0.000 0.997 16 G HN 1.158 nan 8.290 nan 0.000 0.551 17 G N -0.050 108.738 108.800 -0.021 0.000 3.181 17 G HA2 0.428 4.387 3.960 -0.002 0.000 0.219 17 G HA3 0.428 4.387 3.960 -0.002 0.000 0.219 17 G C 0.488 175.378 174.900 -0.018 0.000 1.182 17 G CA 0.813 45.903 45.100 -0.017 0.000 0.791 17 G HN 0.564 nan 8.290 nan 0.000 0.537 18 Q N 0.308 120.095 119.800 -0.023 0.000 2.331 18 Q HA 0.498 4.837 4.340 -0.002 0.000 0.267 18 Q C -1.201 174.788 176.000 -0.018 0.000 1.006 18 Q CA -0.557 55.232 55.803 -0.023 0.000 0.818 18 Q CB 2.586 31.305 28.738 -0.032 0.000 1.276 18 Q HN 0.039 nan 8.270 nan 0.000 0.450 19 L N 1.977 123.192 121.223 -0.013 0.000 2.307 19 L HA 0.693 5.032 4.340 -0.002 0.000 0.284 19 L C 0.278 177.142 176.870 -0.010 0.000 1.023 19 L CA 0.007 54.842 54.840 -0.009 0.000 0.810 19 L CB 1.386 43.441 42.059 -0.005 0.000 1.231 19 L HN 0.656 nan 8.230 nan 0.000 0.423 20 K N 1.421 121.815 120.400 -0.009 0.000 2.512 20 K HA 0.814 5.133 4.320 -0.002 0.000 0.263 20 K C -0.900 175.697 176.600 -0.005 0.000 0.966 20 K CA -0.854 55.428 56.287 -0.009 0.000 0.851 20 K CB 1.502 33.993 32.500 -0.014 0.000 1.395 20 K HN 0.455 nan 8.250 nan 0.000 0.440 21 E N 0.346 120.543 120.200 -0.005 0.000 2.197 21 E HA 0.697 5.046 4.350 -0.002 0.000 0.281 21 E C -0.779 175.819 176.600 -0.004 0.000 0.995 21 E CA -0.579 55.820 56.400 -0.002 0.000 0.808 21 E CB 1.684 31.384 29.700 -0.001 0.000 1.093 21 E HN 0.864 nan 8.360 nan 0.000 0.394 22 A N 3.376 126.195 122.820 -0.003 0.000 2.515 22 A HA 0.562 4.881 4.320 -0.002 0.000 0.298 22 A C -0.815 176.766 177.584 -0.005 0.000 1.059 22 A CA -0.727 51.307 52.037 -0.005 0.000 0.698 22 A CB 0.956 19.952 19.000 -0.006 0.000 1.289 22 A HN 0.538 nan 8.150 nan 0.000 0.404 23 L N 1.873 123.091 121.223 -0.007 0.000 2.367 23 L HA 0.254 4.593 4.340 -0.002 0.000 0.275 23 L C -0.390 176.474 176.870 -0.011 0.000 1.129 23 L CA -0.247 54.588 54.840 -0.009 0.000 0.839 23 L CB 0.761 42.813 42.059 -0.011 0.000 1.133 23 L HN 0.586 nan 8.230 nan 0.000 0.453 24 L N 3.957 125.172 121.223 -0.013 0.000 2.407 24 L HA 0.155 4.494 4.340 -0.002 0.000 0.282 24 L C -0.250 176.609 176.870 -0.018 0.000 1.110 24 L CA 0.087 54.917 54.840 -0.017 0.000 0.863 24 L CB 0.120 42.166 42.059 -0.021 0.000 1.207 24 L HN 0.522 nan 8.230 nan 0.000 0.454 25 D N 1.853 122.242 120.400 -0.017 0.000 2.446 25 D HA 0.097 4.736 4.640 -0.002 0.000 0.251 25 D C 1.228 177.518 176.300 -0.017 0.000 1.137 25 D CA -0.384 53.605 54.000 -0.019 0.000 0.890 25 D CB 1.451 42.240 40.800 -0.018 0.000 1.071 25 D HN 0.546 nan 8.370 nan 0.000 0.528 26 T N -0.217 114.326 114.554 -0.018 0.000 3.007 26 T HA 0.007 4.356 4.350 -0.002 0.000 0.270 26 T C 1.645 176.336 174.700 -0.015 0.000 1.107 26 T CA 0.727 62.819 62.100 -0.014 0.000 1.118 26 T CB 0.041 68.903 68.868 -0.011 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.491 109.279 108.800 -0.020 0.000 2.985 27 G HA2 0.514 4.473 3.960 -0.002 0.000 0.209 27 G HA3 0.514 4.473 3.960 -0.002 0.000 0.209 27 G C 0.381 175.267 174.900 -0.023 0.000 1.165 27 G CA -0.000 45.086 45.100 -0.023 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.436 123.245 122.820 -0.019 0.000 2.258 28 A HA 0.534 4.853 4.320 -0.002 0.000 0.316 28 A C 0.659 178.237 177.584 -0.011 0.000 1.279 28 A CA -0.500 51.526 52.037 -0.018 0.000 0.876 28 A CB 0.888 19.878 19.000 -0.017 0.000 1.170 28 A HN 0.035 nan 8.150 nan 0.000 0.520 29 D N 1.009 121.404 120.400 -0.009 0.000 2.117 29 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 29 D C -0.005 176.298 176.300 0.005 0.000 0.987 29 D CA 1.668 55.667 54.000 -0.000 0.000 0.829 29 D CB 0.233 41.035 40.800 0.003 0.000 0.961 29 D HN 0.609 nan 8.370 nan 0.000 0.460 30 D N -0.746 119.657 120.400 0.005 0.000 2.374 30 D HA 0.260 4.899 4.640 -0.002 0.000 0.239 30 D C -0.385 175.921 176.300 0.010 0.000 0.991 30 D CA -0.342 53.666 54.000 0.014 0.000 0.960 30 D CB 1.516 42.328 40.800 0.021 0.000 1.284 30 D HN -0.264 nan 8.370 nan 0.000 0.512 31 T N 0.543 115.107 114.554 0.018 0.000 2.771 31 T HA 0.415 4.764 4.350 -0.002 0.000 0.291 31 T C -0.078 174.633 174.700 0.019 0.000 0.954 31 T CA -0.440 61.669 62.100 0.015 0.000 1.045 31 T CB 0.661 69.539 68.868 0.017 0.000 0.917 31 T HN 0.028 nan 8.240 nan 0.000 0.484 32 V N 5.758 125.677 119.914 0.009 0.000 2.407 32 V HA 0.483 4.602 4.120 -0.002 0.000 0.291 32 V C -0.256 175.838 176.094 0.000 0.000 1.018 32 V CA -0.836 61.468 62.300 0.008 0.000 0.842 32 V CB 1.151 32.974 31.823 0.000 0.000 0.996 32 V HN 0.730 nan 8.190 nan 0.000 0.426 33 L N 3.596 124.819 121.223 0.000 0.000 2.330 33 L HA 0.591 4.930 4.340 -0.002 0.000 0.271 33 L C 0.708 177.568 176.870 -0.017 0.000 1.013 33 L CA -0.807 54.026 54.840 -0.013 0.000 0.816 33 L CB 2.039 44.084 42.059 -0.023 0.000 1.287 33 L HN 0.828 nan 8.230 nan 0.000 0.435 34 E N 0.601 120.788 120.200 -0.021 0.000 2.458 34 E HA -0.087 4.262 4.350 -0.002 0.000 0.264 34 E C -0.380 176.200 176.600 -0.033 0.000 1.097 34 E CA -0.582 55.804 56.400 -0.024 0.000 0.973 34 E CB 0.515 30.201 29.700 -0.023 0.000 0.963 34 E HN 0.427 nan 8.360 nan 0.000 0.451 35 E N 2.145 122.325 120.200 -0.033 0.000 2.694 35 E HA -0.031 4.318 4.350 -0.002 0.000 0.250 35 E C -0.550 176.019 176.600 -0.051 0.000 0.963 35 E CA 0.809 57.184 56.400 -0.042 0.000 0.949 35 E CB 0.039 29.717 29.700 -0.037 0.000 0.911 35 E HN 0.519 nan 8.360 nan 0.000 0.500 36 M N 2.461 122.018 119.600 -0.071 0.000 2.520 36 M HA 0.431 4.910 4.480 -0.002 0.000 0.280 36 M C -0.900 175.332 176.300 -0.114 0.000 1.232 36 M CA -1.067 54.181 55.300 -0.087 0.000 0.892 36 M CB 1.637 34.176 32.600 -0.101 0.000 1.728 36 M HN 0.140 nan 8.290 nan 0.000 0.475 37 N N 2.353 120.996 118.700 -0.094 0.000 3.229 37 N HA 0.454 5.193 4.740 -0.002 0.000 0.275 37 N C -1.472 173.972 175.510 -0.109 0.000 1.225 37 N CA -0.230 52.776 53.050 -0.074 0.000 1.119 37 N CB -0.041 38.431 38.487 -0.026 0.000 1.392 37 N HN 0.708 nan 8.380 nan 0.000 0.520 38 L N 1.881 122.941 121.223 -0.272 0.000 2.439 38 L HA 0.382 4.721 4.340 -0.002 0.000 0.269 38 L C -1.432 175.373 176.870 -0.108 0.000 1.179 38 L CA -1.581 53.051 54.840 -0.345 0.000 0.828 38 L CB 0.143 41.710 42.059 -0.821 0.000 1.106 38 L HN 0.304 nan 8.230 nan 0.000 0.467 39 P HA 0.326 nan 4.420 nan 0.000 0.274 39 P C 0.077 177.501 177.300 0.206 0.000 1.231 39 P CA 0.186 63.342 63.100 0.093 0.000 0.790 39 P CB 1.136 32.866 31.700 0.050 0.000 0.951 40 G N -1.151 107.793 108.800 0.240 0.000 2.631 40 G HA2 0.267 4.226 3.960 -0.002 0.000 0.504 40 G HA3 0.267 4.226 3.960 -0.002 0.000 0.504 40 G C -0.384 174.699 174.900 0.304 0.000 1.306 40 G CA -0.269 44.973 45.100 0.237 0.000 0.897 40 G HN 0.673 nan 8.290 nan 0.000 0.520 41 K N -0.259 120.244 120.400 0.173 0.000 2.258 41 K HA 0.662 4.982 4.320 -0.002 0.000 0.264 41 K C 0.493 177.142 176.600 0.081 0.000 1.007 41 K CA 1.000 57.310 56.287 0.038 0.000 0.941 41 K CB 0.407 32.890 32.500 -0.029 0.000 0.966 41 K HN 1.980 nan 8.250 nan 0.000 0.480 42 W N -2.709 118.467 121.300 -0.207 0.000 2.988 42 W HA 0.726 5.386 4.660 -0.000 0.000 0.355 42 W C -0.596 175.785 176.519 -0.231 0.000 1.233 42 W CA -0.486 56.624 57.345 -0.392 0.000 1.176 42 W CB 0.469 29.363 29.460 -0.943 0.000 1.477 42 W HN 0.901 nan 8.180 nan 0.000 0.582 43 K N 1.243 121.730 120.400 0.146 0.000 2.464 43 K HA 0.734 5.053 4.320 -0.002 0.000 0.253 43 K C -3.167 173.620 176.600 0.312 0.000 0.933 43 K CA -1.540 54.788 56.287 0.068 0.000 0.801 43 K CB 1.309 33.808 32.500 -0.001 0.000 1.271 43 K HN 0.285 nan 8.250 nan 0.000 0.430 44 P HA 0.428 nan 4.420 nan 0.000 0.275 44 P C -0.955 176.422 177.300 0.128 0.000 1.228 44 P CA -0.296 62.958 63.100 0.257 0.000 0.786 44 P CB 0.903 32.740 31.700 0.229 0.000 0.927 45 K N 1.833 122.297 120.400 0.107 0.000 2.556 45 K HA 0.557 4.876 4.320 -0.002 0.000 0.274 45 K C -1.268 175.388 176.600 0.094 0.000 0.966 45 K CA -0.747 55.592 56.287 0.086 0.000 0.865 45 K CB 1.377 33.927 32.500 0.082 0.000 1.444 45 K HN 0.285 nan 8.250 nan 0.000 0.433 46 M N 4.506 124.174 119.600 0.114 0.000 2.436 46 M HA 0.480 4.959 4.480 -0.002 0.000 0.331 46 M C -0.231 176.237 176.300 0.280 0.000 1.135 46 M CA -0.775 54.642 55.300 0.194 0.000 0.987 46 M CB 0.869 33.556 32.600 0.145 0.000 1.687 46 M HN 0.609 nan 8.290 nan 0.000 0.445 47 I N -0.832 119.907 120.570 0.281 0.000 2.730 47 I HA 0.978 5.147 4.170 -0.002 0.000 0.298 47 I C -0.202 175.783 176.117 -0.221 0.000 1.089 47 I CA -0.834 60.535 61.300 0.115 0.000 1.041 47 I CB 2.415 40.428 38.000 0.022 0.000 1.235 47 I HN 0.647 nan 8.210 nan 0.000 0.423 48 G N 2.214 110.587 108.800 -0.712 0.000 2.448 48 G HA2 0.793 4.752 3.960 -0.002 0.000 0.324 48 G HA3 0.793 4.752 3.960 -0.002 0.000 0.324 48 G C -0.642 173.905 174.900 -0.589 0.000 1.203 48 G CA -0.538 43.720 45.100 -1.404 0.000 0.954 48 G HN 1.129 nan 8.290 nan 0.000 0.480 49 G N -0.247 108.285 108.800 -0.446 0.000 2.846 49 G HA2 0.479 4.439 3.960 -0.002 0.000 0.299 49 G HA3 0.479 4.439 3.960 -0.002 0.000 0.299 49 G C -0.667 174.135 174.900 -0.165 0.000 1.242 49 G CA -1.002 43.960 45.100 -0.231 0.000 0.800 49 G HN 0.707 nan 8.290 nan 0.000 0.538 50 I N 1.664 122.174 120.570 -0.100 0.000 2.741 50 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 50 I C 1.589 177.674 176.117 -0.053 0.000 1.192 50 I CA 2.097 63.359 61.300 -0.063 0.000 1.426 50 I CB 0.625 38.599 38.000 -0.044 0.000 1.367 50 I HN 1.178 nan 8.210 nan 0.000 0.563 51 G N 3.639 112.421 108.800 -0.031 0.000 2.241 51 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.244 51 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.244 51 G C 0.521 175.428 174.900 0.011 0.000 0.998 51 G CA -0.177 44.918 45.100 -0.009 0.000 0.621 51 G HN 1.533 nan 8.290 nan 0.000 0.519 52 G N -1.233 107.560 108.800 -0.013 0.000 2.295 52 G HA2 0.403 4.362 3.960 -0.002 0.000 0.195 52 G HA3 0.403 4.362 3.960 -0.002 0.000 0.195 52 G C -0.629 174.248 174.900 -0.038 0.000 1.269 52 G CA -0.095 45.045 45.100 0.066 0.000 1.170 52 G HN 1.080 nan 8.290 nan 0.000 0.511 53 F N 0.883 120.835 119.950 0.003 0.000 2.523 53 F HA 0.830 5.356 4.527 -0.001 0.000 0.329 53 F C 0.911 176.713 175.800 0.003 0.000 1.061 53 F CA -0.392 57.610 58.000 0.004 0.000 0.967 53 F CB 1.874 40.877 39.000 0.005 0.000 1.218 53 F HN 0.644 nan 8.300 nan 0.000 0.480 54 I N -1.369 119.305 120.570 0.172 0.000 2.892 54 I HA 0.851 5.020 4.170 -0.002 0.000 0.306 54 I C -0.651 175.537 176.117 0.117 0.000 1.078 54 I CA -1.191 60.174 61.300 0.108 0.000 1.032 54 I CB 1.469 39.496 38.000 0.045 0.000 1.229 54 I HN 0.510 nan 8.210 nan 0.000 0.435 55 K N 3.871 124.316 120.400 0.077 0.000 2.201 55 K HA 0.779 5.098 4.320 -0.002 0.000 0.278 55 K C -0.509 176.110 176.600 0.032 0.000 1.027 55 K CA -0.082 56.243 56.287 0.062 0.000 0.909 55 K CB 1.066 33.594 32.500 0.047 0.000 1.062 55 K HN 1.073 nan 8.250 nan 0.000 0.465 56 V N -1.541 118.393 119.914 0.032 0.000 3.102 56 V HA 0.750 4.869 4.120 -0.002 0.000 0.312 56 V C -0.566 175.513 176.094 -0.026 0.000 1.135 56 V CA -1.428 60.872 62.300 0.000 0.000 1.022 56 V CB 2.057 33.895 31.823 0.025 0.000 1.056 56 V HN 0.830 nan 8.190 nan 0.000 0.436 57 R N 1.610 122.047 120.500 -0.105 0.000 2.338 57 R HA 0.482 4.821 4.340 -0.002 0.000 0.317 57 R C -0.745 175.503 176.300 -0.087 0.000 0.968 57 R CA -0.459 55.510 56.100 -0.218 0.000 0.849 57 R CB 1.927 31.747 30.300 -0.801 0.000 1.128 57 R HN 0.903 nan 8.270 nan 0.000 0.448 58 Q N 3.640 123.441 119.800 0.001 0.000 2.349 58 Q HA 0.189 4.528 4.340 -0.002 0.000 0.254 58 Q C -1.393 174.607 176.000 -0.001 0.000 0.980 58 Q CA -0.377 55.457 55.803 0.052 0.000 0.924 58 Q CB 0.614 29.397 28.738 0.075 0.000 1.209 58 Q HN 0.495 nan 8.270 nan 0.000 0.445 59 Y N 2.246 122.619 120.300 0.122 0.000 2.360 59 Y HA 0.333 4.882 4.550 -0.001 0.000 0.337 59 Y C -0.075 175.874 175.900 0.083 0.000 1.039 59 Y CA -0.710 57.466 58.100 0.127 0.000 1.109 59 Y CB 1.425 39.939 38.460 0.089 0.000 1.201 59 Y HN 0.577 nan 8.280 nan 0.000 0.458 60 D N 2.170 122.697 120.400 0.212 0.000 2.272 60 D HA 0.167 4.806 4.640 -0.002 0.000 0.247 60 D C -0.337 176.032 176.300 0.115 0.000 0.990 60 D CA -0.300 53.779 54.000 0.131 0.000 0.931 60 D CB 1.301 42.154 40.800 0.088 0.000 1.195 60 D HN 0.471 nan 8.370 nan 0.000 0.477 61 Q N 0.243 120.092 119.800 0.081 0.000 2.451 61 Q HA -0.167 4.172 4.340 -0.002 0.000 0.305 61 Q C -0.590 175.445 176.000 0.059 0.000 1.345 61 Q CA 0.640 56.480 55.803 0.061 0.000 0.854 61 Q CB -1.102 27.668 28.738 0.053 0.000 1.162 61 Q HN 0.408 nan 8.270 nan 0.000 0.440 62 I N 1.821 122.427 120.570 0.059 0.000 2.315 62 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 62 I C -1.835 174.295 176.117 0.021 0.000 1.006 62 I CA -2.391 58.930 61.300 0.035 0.000 1.265 62 I CB 0.843 38.857 38.000 0.024 0.000 1.387 62 I HN -0.107 nan 8.210 nan 0.000 0.475 63 P HA 0.410 nan 4.420 nan 0.000 0.276 63 P C -0.520 176.783 177.300 0.005 0.000 1.235 63 P CA -0.083 63.024 63.100 0.012 0.000 0.772 63 P CB 1.006 32.712 31.700 0.010 0.000 0.871 64 I N 2.390 122.966 120.570 0.010 0.000 2.582 64 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 64 I C -0.155 175.973 176.117 0.018 0.000 1.066 64 I CA -0.943 60.362 61.300 0.008 0.000 1.053 64 I CB 2.498 40.501 38.000 0.006 0.000 1.241 64 I HN 0.150 nan 8.210 nan 0.000 0.421 65 E N 6.125 126.336 120.200 0.018 0.000 2.151 65 E HA 0.578 4.928 4.350 -0.002 0.000 0.275 65 E C -0.976 175.647 176.600 0.039 0.000 0.936 65 E CA -0.204 56.214 56.400 0.030 0.000 0.777 65 E CB 1.918 31.630 29.700 0.019 0.000 1.108 65 E HN 0.357 nan 8.360 nan 0.000 0.401 66 I N 2.564 123.174 120.570 0.067 0.000 2.420 66 I HA 0.174 4.343 4.170 -0.002 0.000 0.282 66 I C -0.355 175.833 176.117 0.118 0.000 1.019 66 I CA -0.882 60.456 61.300 0.063 0.000 1.130 66 I CB 1.145 39.166 38.000 0.035 0.000 1.262 66 I HN 0.613 nan 8.210 nan 0.000 0.454 67 C N 4.764 124.122 119.300 0.096 0.000 4.114 67 C HA -0.163 4.296 4.460 -0.002 0.000 0.300 67 C C 1.640 176.738 174.990 0.181 0.000 1.423 67 C CA 0.493 59.590 59.018 0.131 0.000 2.034 67 C CB -2.705 25.117 27.740 0.138 0.000 1.299 67 C HN 1.321 nan 8.230 nan 0.000 0.727 68 G N -1.191 107.663 108.800 0.090 0.000 2.162 68 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 68 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 68 G C -0.309 174.543 174.900 -0.080 0.000 0.976 68 G CA 0.807 45.906 45.100 -0.002 0.000 0.655 68 G HN 0.927 nan 8.290 nan 0.000 0.533 69 H N 0.475 119.546 119.070 0.002 0.000 2.489 69 H HA 0.573 5.128 4.556 -0.002 0.000 0.322 69 H C 0.455 175.784 175.328 0.002 0.000 1.091 69 H CA -0.295 55.754 56.048 0.002 0.000 1.291 69 H CB 0.963 30.727 29.762 0.003 0.000 1.436 69 H HN 0.228 nan 8.280 nan 0.000 0.480 70 K N 1.983 122.436 120.400 0.089 0.000 2.276 70 K HA 0.641 4.960 4.320 -0.002 0.000 0.283 70 K C -0.498 176.139 176.600 0.061 0.000 1.044 70 K CA -0.509 55.811 56.287 0.054 0.000 0.944 70 K CB 1.185 33.701 32.500 0.027 0.000 1.012 70 K HN 0.640 nan 8.250 nan 0.000 0.472 71 A N 3.328 126.175 122.820 0.045 0.000 2.469 71 A HA 0.807 5.126 4.320 -0.002 0.000 0.299 71 A C -1.357 176.244 177.584 0.028 0.000 1.098 71 A CA -0.824 51.234 52.037 0.036 0.000 0.737 71 A CB 1.203 20.222 19.000 0.032 0.000 1.312 71 A HN 0.795 nan 8.150 nan 0.000 0.414 72 I N 0.418 121.004 120.570 0.027 0.000 2.649 72 I HA 0.672 4.841 4.170 -0.002 0.000 0.289 72 I C -0.171 175.964 176.117 0.030 0.000 1.222 72 I CA 0.462 61.778 61.300 0.027 0.000 1.046 72 I CB 1.778 39.793 38.000 0.025 0.000 1.272 72 I HN 1.331 nan 8.210 nan 0.000 0.425 73 G N 3.721 112.542 108.800 0.035 0.000 2.348 73 G HA2 0.238 4.197 3.960 -0.002 0.000 0.296 73 G HA3 0.238 4.197 3.960 -0.002 0.000 0.296 73 G C -1.299 173.634 174.900 0.055 0.000 1.258 73 G CA -0.535 44.590 45.100 0.041 0.000 0.868 73 G HN 0.446 nan 8.290 nan 0.000 0.488 74 T N 0.463 115.052 114.554 0.057 0.000 2.851 74 T HA 0.508 4.857 4.350 -0.002 0.000 0.298 74 T C -0.174 174.572 174.700 0.077 0.000 0.977 74 T CA 0.078 62.224 62.100 0.077 0.000 1.126 74 T CB 1.237 70.145 68.868 0.068 0.000 0.916 74 T HN 0.596 nan 8.240 nan 0.000 0.529 75 V N 5.205 125.185 119.914 0.111 0.000 2.487 75 V HA 0.417 4.536 4.120 -0.002 0.000 0.298 75 V C -0.178 176.006 176.094 0.149 0.000 1.028 75 V CA -0.912 61.447 62.300 0.099 0.000 0.860 75 V CB 1.692 33.552 31.823 0.062 0.000 0.991 75 V HN 0.719 nan 8.190 nan 0.000 0.427 76 L N 5.160 126.443 121.223 0.100 0.000 2.289 76 L HA 0.638 4.978 4.340 -0.002 0.000 0.285 76 L C -0.589 176.330 176.870 0.081 0.000 1.049 76 L CA -0.675 54.224 54.840 0.097 0.000 0.804 76 L CB 1.617 43.712 42.059 0.059 0.000 1.195 76 L HN 0.329 nan 8.230 nan 0.000 0.428 77 V N 2.414 122.387 119.914 0.098 0.000 2.448 77 V HA 0.913 5.032 4.120 -0.002 0.000 0.295 77 V C 0.387 176.480 176.094 -0.002 0.000 1.025 77 V CA -0.240 62.090 62.300 0.050 0.000 0.859 77 V CB 1.368 33.245 31.823 0.089 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.431 78 G N 5.054 113.846 108.800 -0.013 0.000 2.488 78 G HA2 0.509 4.468 3.960 -0.002 0.000 0.301 78 G HA3 0.509 4.468 3.960 -0.002 0.000 0.301 78 G C -3.176 171.713 174.900 -0.017 0.000 1.339 78 G CA -0.672 44.415 45.100 -0.022 0.000 0.803 78 G HN 0.377 nan 8.290 nan 0.000 0.482 79 P HA 0.190 nan 4.420 nan 0.000 0.226 79 P C 0.177 177.472 177.300 -0.007 0.000 1.783 79 P CA 0.260 63.354 63.100 -0.010 0.000 0.980 79 P CB -0.037 31.660 31.700 -0.006 0.000 1.967 80 T N 1.977 116.525 114.554 -0.010 0.000 2.889 80 T HA 0.293 4.642 4.350 -0.002 0.000 0.291 80 T C -1.357 173.336 174.700 -0.012 0.000 0.995 80 T CA -2.201 59.892 62.100 -0.011 0.000 1.092 80 T CB 0.794 69.654 68.868 -0.013 0.000 0.954 80 T HN 0.041 nan 8.240 nan 0.000 0.506 81 P HA 0.124 nan 4.420 nan 0.000 0.229 81 P C -0.188 177.105 177.300 -0.011 0.000 1.160 81 P CA 0.331 63.425 63.100 -0.010 0.000 0.777 81 P CB 0.250 31.944 31.700 -0.010 0.000 0.814 82 V N 0.330 120.237 119.914 -0.012 0.000 2.888 82 V HA 0.261 4.380 4.120 -0.002 0.000 0.309 82 V C -0.241 175.846 176.094 -0.012 0.000 1.114 82 V CA -1.006 61.287 62.300 -0.011 0.000 0.940 82 V CB 2.216 34.032 31.823 -0.011 0.000 1.021 82 V HN -0.091 nan 8.190 nan 0.000 0.426 83 N N 3.172 121.865 118.700 -0.011 0.000 2.497 83 N HA 0.515 5.254 4.740 -0.002 0.000 0.271 83 N C -0.898 174.606 175.510 -0.010 0.000 1.142 83 N CA 0.053 53.096 53.050 -0.011 0.000 0.965 83 N CB 1.673 40.153 38.487 -0.012 0.000 1.077 83 N HN 0.532 nan 8.380 nan 0.000 0.462 84 I N 3.402 123.966 120.570 -0.009 0.000 2.439 84 I HA 0.241 4.410 4.170 -0.002 0.000 0.283 84 I C -0.307 175.806 176.117 -0.007 0.000 1.023 84 I CA -0.684 60.610 61.300 -0.010 0.000 1.100 84 I CB 1.523 39.515 38.000 -0.012 0.000 1.238 84 I HN 0.182 nan 8.210 nan 0.000 0.445 85 I N 5.760 126.325 120.570 -0.007 0.000 2.322 85 I HA 0.294 4.464 4.170 -0.002 0.000 0.292 85 I C 1.009 177.122 176.117 -0.007 0.000 1.060 85 I CA 0.174 61.470 61.300 -0.006 0.000 1.309 85 I CB 0.236 38.231 38.000 -0.007 0.000 1.415 85 I HN 0.576 nan 8.210 nan 0.000 0.492 86 G N 5.819 114.618 108.800 -0.003 0.000 2.535 86 G HA2 0.370 4.329 3.960 -0.002 0.000 0.303 86 G HA3 0.370 4.329 3.960 -0.002 0.000 0.303 86 G C 0.899 175.798 174.900 -0.002 0.000 1.237 86 G CA -0.570 44.528 45.100 -0.003 0.000 0.986 86 G HN 0.568 nan 8.290 nan 0.000 0.494 87 R N 0.097 120.596 120.500 -0.002 0.000 2.159 87 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 87 R C 2.419 178.721 176.300 0.003 0.000 1.131 87 R CA 1.421 57.520 56.100 -0.001 0.000 0.982 87 R CB -0.150 30.150 30.300 -0.000 0.000 0.868 87 R HN 0.715 nan 8.270 nan 0.000 0.453 88 N N 1.229 119.934 118.700 0.007 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.524 177.041 175.510 0.011 0.000 1.015 88 N CA 1.519 54.577 53.050 0.012 0.000 0.862 88 N CB -0.270 38.228 38.487 0.018 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.271 120.957 121.223 0.008 0.000 2.425 89 L HA 0.211 4.551 4.340 -0.002 0.000 0.215 89 L C 2.487 179.356 176.870 -0.003 0.000 1.065 89 L CA -0.001 54.843 54.840 0.007 0.000 0.842 89 L CB -0.187 41.877 42.059 0.009 0.000 1.033 89 L HN -0.011 nan 8.230 nan 0.000 0.474 90 L N 0.355 121.572 121.223 -0.009 0.000 2.042 90 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 90 L C 2.855 179.712 176.870 -0.021 0.000 1.076 90 L CA 2.136 56.964 54.840 -0.021 0.000 0.749 90 L CB -1.003 41.044 42.059 -0.019 0.000 0.893 90 L HN 0.468 nan 8.230 nan 0.000 0.432 91 T N -3.363 111.185 114.554 -0.010 0.000 2.788 91 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 91 T C 1.735 176.433 174.700 -0.003 0.000 1.044 91 T CA 1.137 63.233 62.100 -0.007 0.000 1.139 91 T CB -0.343 68.525 68.868 -0.000 0.000 0.867 91 T HN 0.402 nan 8.240 nan 0.000 0.454 92 Q N 0.972 120.773 119.800 0.003 0.000 2.224 92 Q HA 0.102 4.441 4.340 -0.002 0.000 0.203 92 Q C 2.313 178.325 176.000 0.019 0.000 0.970 92 Q CA 1.317 57.129 55.803 0.014 0.000 0.865 92 Q CB -0.460 28.290 28.738 0.020 0.000 0.922 92 Q HN 0.865 nan 8.270 nan 0.000 0.445 93 I N -4.395 116.171 120.570 -0.006 0.000 3.875 93 I HA 0.389 4.558 4.170 -0.002 0.000 0.329 93 I C 0.764 176.829 176.117 -0.088 0.000 1.295 93 I CA 0.444 61.721 61.300 -0.038 0.000 1.129 93 I CB 0.204 38.138 38.000 -0.110 0.000 1.008 93 I HN 0.125 nan 8.210 nan 0.000 0.413 94 G N 1.368 110.142 108.800 -0.043 0.000 2.149 94 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.235 94 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.235 94 G C 0.124 174.992 174.900 -0.053 0.000 1.018 94 G CA -0.006 45.073 45.100 -0.036 0.000 0.728 94 G HN 0.548 nan 8.290 nan 0.000 0.508 95 C N 2.127 121.393 119.300 -0.058 0.000 2.514 95 C HA 0.814 5.273 4.460 -0.002 0.000 0.392 95 C C 1.182 176.154 174.990 -0.030 0.000 1.294 95 C CA 0.773 59.759 59.018 -0.053 0.000 1.957 95 C CB -0.415 27.291 27.740 -0.057 0.000 2.541 95 C HN 1.012 nan 8.230 nan 0.000 0.569 96 T N 4.421 118.961 114.554 -0.024 0.000 2.916 96 T HA 0.643 4.992 4.350 -0.002 0.000 0.292 96 T C -0.809 173.892 174.700 0.001 0.000 1.064 96 T CA -0.803 61.291 62.100 -0.011 0.000 1.011 96 T CB 1.046 69.905 68.868 -0.014 0.000 1.152 96 T HN 0.575 nan 8.240 nan 0.000 0.510 97 L N 1.662 122.898 121.223 0.021 0.000 2.322 97 L HA 0.599 4.938 4.340 -0.002 0.000 0.279 97 L C -0.531 176.382 176.870 0.070 0.000 1.036 97 L CA -0.822 54.053 54.840 0.060 0.000 0.807 97 L CB 1.276 43.395 42.059 0.100 0.000 1.226 97 L HN 0.759 nan 8.230 nan 0.000 0.433 98 N N 2.901 121.664 118.700 0.104 0.000 2.336 98 N HA 0.700 5.439 4.740 -0.002 0.000 0.290 98 N C -1.259 174.362 175.510 0.185 0.000 1.058 98 N CA -0.501 52.581 53.050 0.054 0.000 0.865 98 N CB 1.971 40.462 38.487 0.007 0.000 1.581 98 N HN 0.396 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574