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_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.197 121.407 120.200 0.017 0.000 1.998 2 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 2 E C 0.180 176.794 176.600 0.023 0.000 1.003 2 E CA 1.962 58.376 56.400 0.023 0.000 0.829 2 E CB -0.120 29.594 29.700 0.024 0.000 0.777 2 E HN 0.855 nan 8.360 nan 0.000 0.460 3 T N 1.336 115.901 114.554 0.018 0.000 2.229 3 T HA -0.161 4.189 4.350 -0.000 0.000 0.536 3 T C -0.102 174.610 174.700 0.019 0.000 0.847 3 T CA 0.294 62.404 62.100 0.017 0.000 2.843 3 T CB -1.679 67.198 68.868 0.015 0.000 1.698 3 T HN 0.192 nan 8.240 nan 0.000 0.408 4 I N 1.393 121.975 120.570 0.019 0.000 3.076 4 I HA 0.997 5.167 4.170 -0.000 0.000 0.313 4 I C 0.077 176.198 176.117 0.006 0.000 1.053 4 I CA -1.113 60.196 61.300 0.015 0.000 1.048 4 I CB 1.942 39.953 38.000 0.020 0.000 1.264 4 I HN 0.719 nan 8.210 nan 0.000 0.498 5 A N 2.009 124.827 122.820 -0.004 0.000 2.480 5 A HA 0.675 4.995 4.320 -0.000 0.000 0.289 5 A C -0.704 176.870 177.584 -0.017 0.000 1.044 5 A CA -0.845 51.189 52.037 -0.005 0.000 0.761 5 A CB 0.978 19.981 19.000 0.006 0.000 1.289 5 A HN 0.810 nan 8.150 nan 0.000 0.401 6 K N 1.520 121.909 120.400 -0.018 0.000 2.316 6 K HA 0.671 4.991 4.320 -0.000 0.000 0.234 6 K C -0.955 175.678 176.600 0.055 0.000 1.054 6 K CA -0.871 55.406 56.287 -0.017 0.000 0.879 6 K CB 1.492 33.954 32.500 -0.064 0.000 1.252 6 K HN 0.641 nan 8.250 nan 0.000 0.471 7 H N 0.974 120.030 119.070 -0.024 0.000 2.490 7 H HA 0.233 4.789 4.556 -0.000 0.000 0.230 7 H C -0.883 174.500 175.328 0.091 0.000 1.417 7 H CA -0.440 55.620 56.048 0.020 0.000 1.449 7 H CB 0.411 30.178 29.762 0.007 0.000 1.649 7 H HN 0.532 nan 8.280 nan 0.000 0.519 8 R N 1.494 122.065 120.500 0.117 0.000 2.698 8 R HA 0.011 4.351 4.340 -0.000 0.000 0.266 8 R C 0.060 176.604 176.300 0.406 0.000 1.026 8 R CA 0.255 56.546 56.100 0.319 0.000 1.102 8 R CB 0.217 30.576 30.300 0.098 0.000 0.978 8 R HN 0.651 nan 8.270 nan 0.000 0.436 9 H N -1.726 117.559 119.070 0.359 0.000 2.819 9 H HA -0.157 4.399 4.556 -0.000 0.000 0.323 9 H C -0.336 175.082 175.328 0.150 0.000 1.243 9 H CA 0.299 56.425 56.048 0.130 0.000 1.163 9 H CB -1.185 28.635 29.762 0.095 0.000 1.493 9 H HN 0.771 nan 8.280 nan 0.000 0.434 10 A N 1.249 124.191 122.820 0.203 0.000 2.498 10 A HA 0.143 4.463 4.320 -0.000 0.000 0.239 10 A C 1.548 179.188 177.584 0.093 0.000 1.068 10 A CA -0.086 52.056 52.037 0.174 0.000 0.766 10 A CB 0.459 19.467 19.000 0.013 0.000 1.003 10 A HN 0.425 nan 8.150 nan 0.000 0.497 11 R N 0.871 121.420 120.500 0.080 0.000 2.313 11 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 11 R C 0.733 177.036 176.300 0.006 0.000 0.958 11 R CA 0.672 56.801 56.100 0.049 0.000 1.047 11 R CB -0.531 29.800 30.300 0.051 0.000 0.955 11 R HN 0.660 nan 8.270 nan 0.000 0.481 12 S N -0.433 115.255 115.700 -0.019 0.000 2.747 12 S HA 0.320 4.790 4.470 -0.000 0.000 0.300 12 S C 1.059 175.639 174.600 -0.034 0.000 1.121 12 S CA -0.315 57.867 58.200 -0.030 0.000 0.995 12 S CB 1.386 64.559 63.200 -0.045 0.000 1.113 12 S HN 0.282 nan 8.310 nan 0.000 0.547 13 S N 2.134 117.816 115.700 -0.030 0.000 2.110 13 S HA 0.471 4.941 4.470 -0.000 0.000 0.152 13 S C 1.154 175.729 174.600 -0.041 0.000 1.404 13 S CA 0.578 58.759 58.200 -0.033 0.000 2.390 13 S CB -0.989 62.197 63.200 -0.023 0.000 0.276 13 S HN 1.257 nan 8.310 nan 0.000 0.349 14 A N -0.029 122.773 122.820 -0.030 0.000 1.848 14 A HA 0.240 4.560 4.320 -0.000 0.000 0.184 14 A C 1.956 179.532 177.584 -0.012 0.000 1.946 14 A CA 0.449 52.471 52.037 -0.025 0.000 1.093 14 A CB -0.877 18.110 19.000 -0.021 0.000 1.014 14 A HN 0.676 nan 8.150 nan 0.000 0.638 15 Q N 1.167 120.963 119.800 -0.007 0.000 2.585 15 Q HA -0.144 4.197 4.340 -0.000 0.000 0.219 15 Q C 1.077 177.074 176.000 -0.004 0.000 0.984 15 Q CA 1.554 57.356 55.803 -0.002 0.000 0.915 15 Q CB -0.365 28.372 28.738 -0.001 0.000 0.967 15 Q HN 0.708 nan 8.270 nan 0.000 0.530 16 K N 0.359 120.753 120.400 -0.010 0.000 2.128 16 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 16 K C 2.195 178.786 176.600 -0.016 0.000 1.050 16 K CA 1.012 57.292 56.287 -0.013 0.000 0.966 16 K CB 0.300 32.789 32.500 -0.017 0.000 0.759 16 K HN 0.063 nan 8.250 nan 0.000 0.454 17 V N 2.253 122.154 119.914 -0.021 0.000 2.302 17 V HA -0.148 3.972 4.120 -0.000 0.000 0.243 17 V C 1.939 178.027 176.094 -0.011 0.000 1.036 17 V CA 1.396 63.680 62.300 -0.027 0.000 1.020 17 V CB -0.748 31.050 31.823 -0.041 0.000 0.657 17 V HN 0.318 nan 8.190 nan 0.000 0.453 18 R N 0.810 121.310 120.500 0.001 0.000 2.362 18 R HA 0.029 4.369 4.340 -0.000 0.000 0.204 18 R C 1.514 177.823 176.300 0.015 0.000 1.088 18 R CA 0.711 56.822 56.100 0.019 0.000 1.121 18 R CB -0.375 29.943 30.300 0.031 0.000 0.954 18 R HN 0.479 nan 8.270 nan 0.000 0.478 19 L N -0.845 120.382 121.223 0.006 0.000 2.642 19 L HA 0.151 4.491 4.340 -0.000 0.000 0.233 19 L C 1.522 178.396 176.870 0.006 0.000 1.077 19 L CA 0.395 55.239 54.840 0.006 0.000 0.879 19 L CB 0.918 42.978 42.059 0.001 0.000 1.151 19 L HN 0.073 nan 8.230 nan 0.000 0.495 20 V N -0.734 119.181 119.914 0.002 0.000 3.151 20 V HA 0.365 4.485 4.120 -0.000 0.000 0.241 20 V C 1.910 178.006 176.094 0.004 0.000 1.173 20 V CA 0.796 63.096 62.300 0.001 0.000 1.154 20 V CB 0.552 32.371 31.823 -0.007 0.000 0.898 20 V HN 0.294 nan 8.190 nan 0.000 0.473 21 A N 0.098 122.919 122.820 0.003 0.000 2.215 21 A HA -0.004 4.316 4.320 -0.000 0.000 0.208 21 A C 1.045 178.645 177.584 0.026 0.000 1.296 21 A CA 1.393 53.436 52.037 0.009 0.000 0.918 21 A CB -0.777 18.225 19.000 0.004 0.000 0.806 21 A HN 0.723 nan 8.150 nan 0.000 0.490 22 D N -0.842 119.572 120.400 0.023 0.000 2.470 22 D HA 0.078 4.718 4.640 -0.000 0.000 0.238 22 D C 1.599 177.913 176.300 0.023 0.000 1.054 22 D CA 0.170 54.186 54.000 0.027 0.000 0.896 22 D CB -0.115 40.699 40.800 0.024 0.000 1.118 22 D HN 0.430 nan 8.370 nan 0.000 0.497 23 L N 0.438 121.673 121.223 0.019 0.000 2.376 23 L HA 0.082 4.422 4.340 -0.000 0.000 0.219 23 L C 1.732 178.614 176.870 0.020 0.000 1.133 23 L CA 0.661 55.512 54.840 0.019 0.000 0.816 23 L CB -0.460 41.610 42.059 0.018 0.000 0.933 23 L HN 0.050 nan 8.230 nan 0.000 0.449 24 I N -0.721 119.861 120.570 0.020 0.000 2.405 24 I HA -0.068 4.102 4.170 -0.000 0.000 0.236 24 I C 1.351 177.483 176.117 0.025 0.000 1.071 24 I CA -0.147 61.165 61.300 0.020 0.000 1.398 24 I CB -0.201 37.808 38.000 0.016 0.000 1.162 24 I HN 0.022 nan 8.210 nan 0.000 0.432 25 R N 1.860 122.379 120.500 0.032 0.000 3.701 25 R HA -0.236 4.104 4.340 -0.000 0.000 0.137 25 R C 0.757 177.076 176.300 0.032 0.000 0.381 25 R CA 0.823 56.946 56.100 0.039 0.000 0.700 25 R CB -0.911 29.415 30.300 0.044 0.000 1.380 25 R HN 0.812 nan 8.270 nan 0.000 0.416 26 G N 2.796 111.614 108.800 0.031 0.000 4.391 26 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.210 26 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.210 26 G C -0.591 174.322 174.900 0.021 0.000 1.547 26 G CA -0.061 45.054 45.100 0.025 0.000 1.103 26 G HN 0.488 nan 8.290 nan 0.000 0.637 27 K N 2.991 123.402 120.400 0.020 0.000 1.953 27 K HA -0.048 4.272 4.320 -0.000 0.000 0.236 27 K C 1.232 177.843 176.600 0.018 0.000 1.294 27 K CA 1.296 57.594 56.287 0.018 0.000 1.409 27 K CB -0.522 31.990 32.500 0.019 0.000 0.816 27 K HN 0.690 nan 8.250 nan 0.000 0.419 28 K N -0.895 119.515 120.400 0.017 0.000 2.326 28 K HA -0.287 4.033 4.320 -0.000 0.000 0.145 28 K C 1.307 177.917 176.600 0.016 0.000 1.453 28 K CA 1.362 57.659 56.287 0.016 0.000 0.694 28 K CB -1.273 31.236 32.500 0.015 0.000 0.547 28 K HN 0.254 nan 8.250 nan 0.000 0.982 29 V N -1.187 118.736 119.914 0.014 0.000 3.449 29 V HA -0.045 4.075 4.120 -0.000 0.000 0.208 29 V C 2.210 178.310 176.094 0.010 0.000 1.269 29 V CA 1.136 63.443 62.300 0.012 0.000 1.301 29 V CB 0.112 31.942 31.823 0.011 0.000 1.306 29 V HN 0.677 nan 8.190 nan 0.000 0.531 30 S N 0.186 115.892 115.700 0.011 0.000 2.374 30 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 30 S C 1.922 176.531 174.600 0.016 0.000 1.037 30 S CA 1.757 59.964 58.200 0.011 0.000 1.024 30 S CB -0.289 62.919 63.200 0.013 0.000 0.861 30 S HN 0.449 nan 8.310 nan 0.000 0.456 31 Q N 0.603 120.414 119.800 0.019 0.000 2.079 31 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 31 Q C 2.566 178.580 176.000 0.024 0.000 0.974 31 Q CA 1.402 57.220 55.803 0.025 0.000 0.840 31 Q CB -0.650 28.102 28.738 0.022 0.000 0.898 31 Q HN 0.562 nan 8.270 nan 0.000 0.430 32 A N 1.171 124.001 122.820 0.018 0.000 1.859 32 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 32 A C 2.260 179.849 177.584 0.009 0.000 1.198 32 A CA 1.651 53.696 52.037 0.014 0.000 0.629 32 A CB -0.994 18.013 19.000 0.011 0.000 0.830 32 A HN 0.363 nan 8.150 nan 0.000 0.446 33 L N -0.545 120.679 121.223 0.001 0.000 2.013 33 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 33 L C 2.203 179.063 176.870 -0.018 0.000 1.073 33 L CA 1.686 56.517 54.840 -0.015 0.000 0.753 33 L CB -1.125 40.923 42.059 -0.019 0.000 0.890 33 L HN 0.257 nan 8.230 nan 0.000 0.432 34 D N 0.369 120.775 120.400 0.010 0.000 2.170 34 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 34 D C 2.143 178.489 176.300 0.076 0.000 1.004 34 D CA 1.440 55.469 54.000 0.049 0.000 0.860 34 D CB -0.132 40.715 40.800 0.078 0.000 0.931 34 D HN 0.228 nan 8.370 nan 0.000 0.448 35 I N 0.433 121.037 120.570 0.057 0.000 2.094 35 I HA -0.202 3.968 4.170 -0.000 0.000 0.234 35 I C 2.613 178.752 176.117 0.037 0.000 1.063 35 I CA 0.731 62.070 61.300 0.064 0.000 1.328 35 I CB -1.484 36.540 38.000 0.041 0.000 1.058 35 I HN 0.080 nan 8.210 nan 0.000 0.400 36 L N 1.008 122.231 121.223 0.001 0.000 2.030 36 L HA -0.328 4.012 4.340 -0.000 0.000 0.222 36 L C 2.914 179.748 176.870 -0.060 0.000 1.082 36 L CA 3.254 58.080 54.840 -0.024 0.000 0.785 36 L CB -1.848 40.191 42.059 -0.034 0.000 0.895 36 L HN 0.533 nan 8.230 nan 0.000 0.439 37 T N -3.143 111.336 114.554 -0.124 0.000 2.720 37 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 37 T C 1.164 175.670 174.700 -0.324 0.000 1.037 37 T CA 1.212 63.145 62.100 -0.280 0.000 1.144 37 T CB -0.664 67.934 68.868 -0.451 0.000 0.864 37 T HN 0.357 nan 8.240 nan 0.000 0.444 38 Y N 2.834 123.133 120.300 -0.003 0.000 2.783 38 Y HA 0.412 4.962 4.550 -0.000 0.000 0.382 38 Y C 0.233 176.131 175.900 -0.003 0.000 1.076 38 Y CA -0.852 57.247 58.100 -0.003 0.000 1.530 38 Y CB 0.188 38.647 38.460 -0.001 0.000 1.546 38 Y HN 0.350 nan 8.280 nan 0.000 0.537 39 T N -2.281 112.335 114.554 0.103 0.000 3.365 39 T HA 0.102 4.452 4.350 -0.000 0.000 0.290 39 T C -0.988 173.733 174.700 0.033 0.000 0.941 39 T CA -1.095 61.042 62.100 0.063 0.000 1.522 39 T CB -0.633 68.260 68.868 0.042 0.000 0.865 39 T HN 0.320 nan 8.240 nan 0.000 0.572 40 N N 2.688 121.412 118.700 0.040 0.000 2.429 40 N HA 0.159 4.899 4.740 -0.000 0.000 0.271 40 N C -0.345 175.172 175.510 0.012 0.000 1.272 40 N CA -0.117 52.946 53.050 0.022 0.000 0.921 40 N CB 0.616 39.121 38.487 0.030 0.000 1.128 40 N HN 0.623 nan 8.380 nan 0.000 0.481 41 K N 1.876 122.277 120.400 0.001 0.000 2.429 41 K HA -0.050 4.270 4.320 -0.000 0.000 0.286 41 K C -0.042 176.551 176.600 -0.013 0.000 1.592 41 K CA -0.326 55.959 56.287 -0.004 0.000 0.894 41 K CB 0.576 33.075 32.500 -0.002 0.000 1.417 41 K HN 0.471 nan 8.250 nan 0.000 0.457 42 K N 0.906 121.297 120.400 -0.015 0.000 6.280 42 K HA -0.409 3.911 4.320 -0.000 0.000 0.381 42 K C 1.326 177.904 176.600 -0.036 0.000 0.627 42 K CA 3.220 59.493 56.287 -0.023 0.000 1.297 42 K CB -1.458 31.030 32.500 -0.021 0.000 0.809 42 K HN 0.587 nan 8.250 nan 0.000 0.885 43 A N 0.314 123.110 122.820 -0.041 0.000 2.001 43 A HA -0.234 4.086 4.320 -0.000 0.000 0.224 43 A C 2.393 179.941 177.584 -0.060 0.000 1.203 43 A CA 4.189 56.191 52.037 -0.058 0.000 0.667 43 A CB -1.503 17.468 19.000 -0.049 0.000 0.823 43 A HN 1.092 nan 8.150 nan 0.000 0.473 44 A N -0.195 122.600 122.820 -0.042 0.000 1.873 44 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 44 A C 2.452 180.006 177.584 -0.051 0.000 1.269 44 A CA 3.822 55.836 52.037 -0.039 0.000 0.671 44 A CB -1.755 17.228 19.000 -0.028 0.000 0.842 44 A HN 1.469 nan 8.150 nan 0.000 0.460 45 V N -0.956 118.928 119.914 -0.049 0.000 2.277 45 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 45 V C 2.321 178.377 176.094 -0.063 0.000 1.067 45 V CA 2.390 64.660 62.300 -0.050 0.000 1.047 45 V CB -1.543 30.255 31.823 -0.041 0.000 0.649 45 V HN 0.537 nan 8.190 nan 0.000 0.447 46 L N 0.255 121.421 121.223 -0.095 0.000 1.921 46 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 46 L C 2.662 179.456 176.870 -0.126 0.000 1.081 46 L CA 2.171 56.913 54.840 -0.163 0.000 0.771 46 L CB -1.420 40.490 42.059 -0.249 0.000 0.888 46 L HN 0.311 nan 8.230 nan 0.000 0.433 47 V N 0.089 119.936 119.914 -0.112 0.000 2.252 47 V HA -0.380 3.740 4.120 -0.000 0.000 0.255 47 V C 2.591 178.657 176.094 -0.047 0.000 1.071 47 V CA 2.560 64.816 62.300 -0.073 0.000 1.050 47 V CB -1.010 30.780 31.823 -0.055 0.000 0.654 47 V HN 0.489 nan 8.190 nan 0.000 0.448 48 K N 0.850 121.223 120.400 -0.046 0.000 2.030 48 K HA -0.296 4.024 4.320 -0.000 0.000 0.222 48 K C 2.105 178.689 176.600 -0.026 0.000 1.056 48 K CA 2.393 58.658 56.287 -0.037 0.000 0.957 48 K CB -0.466 32.007 32.500 -0.045 0.000 0.727 48 K HN 0.487 nan 8.250 nan 0.000 0.452 49 K N -0.353 120.033 120.400 -0.022 0.000 2.002 49 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 49 K C 1.897 178.505 176.600 0.014 0.000 1.048 49 K CA 1.566 57.853 56.287 -0.000 0.000 0.930 49 K CB -0.196 32.313 32.500 0.015 0.000 0.714 49 K HN 0.031 nan 8.250 nan 0.000 0.438 50 V N 1.864 121.788 119.914 0.017 0.000 2.944 50 V HA -0.204 3.916 4.120 -0.000 0.000 0.265 50 V C 1.901 177.999 176.094 0.007 0.000 1.125 50 V CA 1.101 63.420 62.300 0.032 0.000 1.145 50 V CB -0.562 31.272 31.823 0.019 0.000 0.725 50 V HN 0.254 nan 8.190 nan 0.000 0.510 51 L N 1.044 122.265 121.223 -0.003 0.000 2.262 51 L HA 0.086 4.426 4.340 -0.000 0.000 0.197 51 L C 2.387 179.257 176.870 0.001 0.000 1.073 51 L CA 1.815 56.653 54.840 -0.004 0.000 0.800 51 L CB -0.563 41.490 42.059 -0.010 0.000 0.987 51 L HN 0.518 nan 8.230 nan 0.000 0.470 52 E N -1.541 118.658 120.200 -0.001 0.000 2.516 52 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 52 E C 1.232 177.836 176.600 0.005 0.000 1.069 52 E CA 0.805 57.205 56.400 0.000 0.000 0.876 52 E CB -0.127 29.569 29.700 -0.006 0.000 0.843 52 E HN 0.373 nan 8.360 nan 0.000 0.530 53 S N -0.076 115.630 115.700 0.009 0.000 2.492 53 S HA 0.221 4.691 4.470 -0.000 0.000 0.218 53 S C 1.738 176.346 174.600 0.014 0.000 1.016 53 S CA 0.342 58.550 58.200 0.013 0.000 0.916 53 S CB 0.520 63.732 63.200 0.021 0.000 0.791 53 S HN 0.500 nan 8.310 nan 0.000 0.513 54 A N 1.005 123.833 122.820 0.012 0.000 1.901 54 A HA 0.256 4.576 4.320 -0.000 0.000 0.210 54 A C 1.803 179.397 177.584 0.017 0.000 1.208 54 A CA 0.335 52.381 52.037 0.014 0.000 0.644 54 A CB -0.541 18.465 19.000 0.009 0.000 0.863 54 A HN 0.370 nan 8.150 nan 0.000 0.454 55 I N 0.307 120.885 120.570 0.014 0.000 2.657 55 I HA -0.185 3.985 4.170 -0.000 0.000 0.261 55 I C 2.387 178.516 176.117 0.020 0.000 1.212 55 I CA 0.909 62.218 61.300 0.015 0.000 1.453 55 I CB -0.188 37.818 38.000 0.010 0.000 1.092 55 I HN 0.328 nan 8.210 nan 0.000 0.452 56 A N 0.165 122.998 122.820 0.022 0.000 1.835 56 A HA -0.175 4.145 4.320 -0.000 0.000 0.213 56 A C 2.103 179.717 177.584 0.050 0.000 1.210 56 A CA 1.787 53.842 52.037 0.030 0.000 0.605 56 A CB -0.997 18.015 19.000 0.020 0.000 0.860 56 A HN 0.532 nan 8.150 nan 0.000 0.447 57 N N 0.644 119.372 118.700 0.047 0.000 2.137 57 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 57 N C 1.750 177.285 175.510 0.042 0.000 1.017 57 N CA 0.962 54.045 53.050 0.056 0.000 0.859 57 N CB -0.286 38.224 38.487 0.039 0.000 1.002 57 N HN 0.504 nan 8.380 nan 0.000 0.428 58 A N 0.827 123.665 122.820 0.031 0.000 2.186 58 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 58 A C 1.812 179.410 177.584 0.023 0.000 1.159 58 A CA 1.301 53.352 52.037 0.022 0.000 0.680 58 A CB -0.010 19.002 19.000 0.019 0.000 0.787 58 A HN 0.216 nan 8.150 nan 0.000 0.467 59 E N -1.071 119.153 120.200 0.039 0.000 2.343 59 E HA 0.036 4.386 4.350 -0.000 0.000 0.223 59 E C 0.609 177.243 176.600 0.056 0.000 0.977 59 E CA -0.076 56.351 56.400 0.046 0.000 1.027 59 E CB -0.812 28.922 29.700 0.058 0.000 1.769 59 E HN 0.605 nan 8.360 nan 0.000 0.531 60 H N 2.121 121.191 119.070 0.000 0.000 3.792 60 H HA 0.065 4.621 4.556 0.000 0.000 0.229 60 H C 0.071 175.399 175.328 -0.000 0.000 1.632 60 H CA 0.730 56.778 56.048 -0.000 0.000 1.522 60 H CB -0.602 29.159 29.762 -0.001 0.000 1.822 60 H HN 0.208 nan 8.280 nan 0.000 0.672 61 N N 1.579 120.200 118.700 -0.133 0.000 2.621 61 N HA -0.133 4.607 4.740 -0.000 0.000 0.369 61 N C -1.169 174.304 175.510 -0.062 0.000 0.709 61 N CA -0.256 52.733 53.050 -0.100 0.000 1.974 61 N CB -0.137 38.349 38.487 -0.002 0.000 1.260 61 N HN 0.389 nan 8.380 nan 0.000 1.899 62 D N 2.088 122.475 120.400 -0.023 0.000 2.316 62 D HA 0.442 5.082 4.640 -0.000 0.000 0.245 62 D C 1.078 177.371 176.300 -0.011 0.000 1.171 62 D CA 0.811 54.801 54.000 -0.015 0.000 0.856 62 D CB 0.886 41.685 40.800 -0.002 0.000 1.090 62 D HN 0.697 nan 8.370 nan 0.000 0.476 63 G N 2.236 111.027 108.800 -0.015 0.000 2.581 63 G HA2 0.037 3.997 3.960 -0.000 0.000 0.289 63 G HA3 0.037 3.997 3.960 -0.000 0.000 0.289 63 G C -0.168 174.728 174.900 -0.006 0.000 1.303 63 G CA 0.232 45.326 45.100 -0.009 0.000 0.931 63 G HN 0.897 nan 8.290 nan 0.000 0.555 64 A N -2.227 120.593 122.820 0.000 0.000 2.594 64 A HA 0.775 5.095 4.320 -0.000 0.000 0.307 64 A C -0.147 177.442 177.584 0.008 0.000 1.203 64 A CA 1.276 53.316 52.037 0.006 0.000 0.644 64 A CB 0.489 19.491 19.000 0.004 0.000 1.349 64 A HN 2.568 nan 8.150 nan 0.000 0.510 65 D N -2.421 117.985 120.400 0.010 0.000 10.847 65 D HA -0.116 4.524 4.640 -0.000 0.000 0.350 65 D C 0.568 176.874 176.300 0.011 0.000 3.129 65 D CA 1.215 55.221 54.000 0.010 0.000 2.659 65 D CB -0.042 40.763 40.800 0.008 0.000 1.194 65 D HN 1.344 nan 8.370 nan 0.000 0.939 66 I N -1.688 118.888 120.570 0.011 0.000 4.398 66 I HA 0.160 4.330 4.170 -0.000 0.000 0.310 66 I C 1.306 177.429 176.117 0.010 0.000 1.232 66 I CA 0.354 61.661 61.300 0.011 0.000 1.312 66 I CB -0.911 37.096 38.000 0.011 0.000 1.347 66 I HN 0.373 nan 8.210 nan 0.000 0.454 67 D N 3.188 123.594 120.400 0.010 0.000 2.280 67 D HA -0.183 4.457 4.640 -0.000 0.000 0.206 67 D C 0.591 176.896 176.300 0.009 0.000 0.988 67 D CA 1.882 55.888 54.000 0.009 0.000 0.886 67 D CB -0.081 40.725 40.800 0.009 0.000 0.914 67 D HN 0.655 nan 8.370 nan 0.000 0.473 68 D N 0.032 120.437 120.400 0.009 0.000 2.738 68 D HA 0.124 4.764 4.640 -0.000 0.000 0.246 68 D C -0.045 176.261 176.300 0.010 0.000 1.270 68 D CA -0.353 53.653 54.000 0.009 0.000 0.833 68 D CB -0.012 40.792 40.800 0.008 0.000 1.040 68 D HN -0.005 nan 8.370 nan 0.000 0.487 69 L N 0.714 121.943 121.223 0.011 0.000 2.341 69 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 69 L C -0.069 176.809 176.870 0.014 0.000 1.009 69 L CA -0.616 54.231 54.840 0.013 0.000 0.819 69 L CB 2.180 44.246 42.059 0.013 0.000 1.323 69 L HN 0.060 nan 8.230 nan 0.000 0.425 70 K N 0.310 120.720 120.400 0.016 0.000 2.523 70 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 70 K C -1.060 175.553 176.600 0.021 0.000 0.932 70 K CA -0.843 55.455 56.287 0.017 0.000 0.812 70 K CB 2.164 34.674 32.500 0.017 0.000 1.326 70 K HN 0.238 nan 8.250 nan 0.000 0.433 71 V N 4.537 124.464 119.914 0.023 0.000 2.356 71 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 71 V C 0.983 177.099 176.094 0.036 0.000 1.120 71 V CA 0.958 63.275 62.300 0.028 0.000 1.181 71 V CB -1.054 30.785 31.823 0.027 0.000 1.244 71 V HN 0.988 nan 8.190 nan 0.000 0.487 72 T N 3.860 118.437 114.554 0.038 0.000 2.684 72 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 72 T C 0.785 175.520 174.700 0.059 0.000 1.036 72 T CA 1.103 63.228 62.100 0.042 0.000 1.148 72 T CB -0.011 68.880 68.868 0.039 0.000 0.863 72 T HN 0.506 nan 8.240 nan 0.000 0.436 73 K N 0.205 120.657 120.400 0.085 0.000 2.502 73 K HA 0.777 5.097 4.320 -0.000 0.000 0.257 73 K C -1.435 175.271 176.600 0.177 0.000 0.938 73 K CA -1.120 55.252 56.287 0.141 0.000 0.819 73 K CB 2.774 35.379 32.500 0.176 0.000 1.333 73 K HN 0.262 nan 8.250 nan 0.000 0.434 74 I N 2.165 122.886 120.570 0.251 0.000 2.842 74 I HA 0.718 4.888 4.170 -0.000 0.000 0.297 74 I C -2.093 174.239 176.117 0.358 0.000 1.380 74 I CA -0.550 60.859 61.300 0.180 0.000 1.018 74 I CB 1.559 39.604 38.000 0.076 0.000 1.311 74 I HN 0.554 nan 8.210 nan 0.000 0.439 75 F N 6.070 126.031 119.950 0.018 0.000 2.728 75 F HA 0.596 5.123 4.527 0.000 0.000 0.315 75 F C -1.672 174.146 175.800 0.029 0.000 1.096 75 F CA -1.087 56.924 58.000 0.019 0.000 0.997 75 F CB -0.153 38.858 39.000 0.018 0.000 1.252 75 F HN 0.408 nan 8.300 nan 0.000 0.458 76 V N -0.681 119.288 119.914 0.092 0.000 2.769 76 V HA 0.944 5.064 4.120 -0.000 0.000 0.312 76 V C -1.328 174.840 176.094 0.123 0.000 1.058 76 V CA -0.458 61.859 62.300 0.028 0.000 0.952 76 V CB 1.956 33.779 31.823 0.001 0.000 1.019 76 V HN 0.808 nan 8.190 nan 0.000 0.445 77 D N 1.265 121.724 120.400 0.099 0.000 2.863 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.245 77 D C -0.853 175.441 176.300 -0.010 0.000 1.211 77 D CA -0.415 53.648 54.000 0.104 0.000 0.888 77 D CB 1.619 42.537 40.800 0.197 0.000 1.483 77 D HN 0.794 nan 8.370 nan 0.000 0.533 78 E N 0.999 121.184 120.200 -0.024 0.000 2.966 78 E HA 0.242 4.592 4.350 -0.000 0.000 0.254 78 E C 0.495 176.991 176.600 -0.173 0.000 0.923 78 E CA 0.341 56.693 56.400 -0.082 0.000 0.960 78 E CB 0.393 30.070 29.700 -0.039 0.000 0.901 78 E HN 0.460 nan 8.360 nan 0.000 0.525 79 G N 3.694 112.315 108.800 -0.300 0.000 2.521 79 G HA2 0.390 4.350 3.960 -0.000 0.000 0.323 79 G HA3 0.390 4.350 3.960 -0.000 0.000 0.323 79 G C -2.548 172.207 174.900 -0.243 0.000 1.211 79 G CA -1.642 43.172 45.100 -0.476 0.000 0.979 79 G HN 0.263 nan 8.290 nan 0.000 0.490 80 P HA 0.069 nan 4.420 nan 0.000 0.256 80 P C 0.205 177.481 177.300 -0.039 0.000 1.189 80 P CA 0.144 63.201 63.100 -0.071 0.000 0.808 80 P CB 0.264 31.960 31.700 -0.007 0.000 0.793 81 S N 3.847 119.531 115.700 -0.027 0.000 2.584 81 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 81 S C 0.175 174.780 174.600 0.008 0.000 1.311 81 S CA -0.795 57.397 58.200 -0.013 0.000 1.034 81 S CB 0.583 63.773 63.200 -0.016 0.000 0.939 81 S HN 0.248 nan 8.310 nan 0.000 0.513 82 M N 3.017 122.624 119.600 0.012 0.000 2.113 82 M HA 0.308 4.788 4.480 -0.000 0.000 0.352 82 M C -0.105 176.201 176.300 0.011 0.000 1.170 82 M CA -0.645 54.665 55.300 0.017 0.000 1.053 82 M CB 0.973 33.586 32.600 0.021 0.000 1.601 82 M HN 0.505 nan 8.290 nan 0.000 0.459 83 K N 3.178 123.584 120.400 0.011 0.000 2.326 83 K HA 0.429 4.749 4.320 -0.000 0.000 0.275 83 K C -0.335 176.269 176.600 0.007 0.000 1.018 83 K CA -0.038 56.254 56.287 0.008 0.000 0.962 83 K CB 0.991 33.496 32.500 0.008 0.000 0.953 83 K HN 0.596 nan 8.250 nan 0.000 0.475 84 R N 0.827 121.330 120.500 0.005 0.000 2.810 84 R HA 0.578 4.918 4.340 -0.000 0.000 0.266 84 R C -0.944 175.358 176.300 0.004 0.000 1.061 84 R CA -0.626 55.477 56.100 0.005 0.000 0.943 84 R CB 1.252 31.555 30.300 0.005 0.000 1.237 84 R HN 0.592 nan 8.270 nan 0.000 0.459 85 I N 0.983 121.555 120.570 0.003 0.000 2.569 85 I HA 0.507 4.677 4.170 -0.000 0.000 0.296 85 I C -0.714 175.404 176.117 0.002 0.000 1.028 85 I CA -0.862 60.439 61.300 0.003 0.000 1.082 85 I CB 2.064 40.066 38.000 0.003 0.000 1.264 85 I HN 0.257 nan 8.210 nan 0.000 0.429 86 M N 6.201 125.802 119.600 0.002 0.000 2.035 86 M HA 0.415 4.895 4.480 -0.000 0.000 0.286 86 M C -2.743 173.558 176.300 0.001 0.000 0.907 86 M CA -2.403 52.898 55.300 0.002 0.000 0.935 86 M CB 1.552 34.153 32.600 0.001 0.000 1.557 86 M HN 0.113 nan 8.290 nan 0.000 0.426 87 P HA 0.152 nan 4.420 nan 0.000 0.260 87 P C -0.714 176.587 177.300 0.001 0.000 1.207 87 P CA 0.151 63.252 63.100 0.001 0.000 0.780 87 P CB 0.323 32.023 31.700 0.001 0.000 0.789 88 R N 3.246 123.747 120.500 0.001 0.000 2.589 88 R HA 0.678 5.018 4.340 -0.000 0.000 0.293 88 R C -0.263 176.038 176.300 0.001 0.000 0.963 88 R CA -1.053 55.048 56.100 0.001 0.000 0.905 88 R CB 0.796 31.097 30.300 0.001 0.000 1.144 88 R HN 0.449 nan 8.270 nan 0.000 0.459 89 A N 2.824 125.645 122.820 0.001 0.000 2.624 89 A HA 0.008 4.328 4.320 -0.000 0.000 0.231 89 A C -0.305 177.279 177.584 0.001 0.000 1.034 89 A CA 0.901 52.938 52.037 0.001 0.000 0.754 89 A CB -0.245 18.755 19.000 0.001 0.000 0.953 89 A HN 0.809 nan 8.150 nan 0.000 0.509 90 K N 0.778 121.178 120.400 0.001 0.000 3.200 90 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 90 K C 1.110 177.711 176.600 0.001 0.000 1.150 90 K CA 0.845 57.132 56.287 0.001 0.000 0.801 90 K CB -2.203 30.298 32.500 0.001 0.000 1.269 90 K HN 2.476 nan 8.250 nan 0.000 0.500 91 G N 0.175 108.975 108.800 0.001 0.000 2.530 91 G HA2 -0.444 3.515 3.960 -0.000 0.000 0.247 91 G HA3 -0.444 3.515 3.960 -0.000 0.000 0.247 91 G C 0.373 175.274 174.900 0.001 0.000 1.067 91 G CA 0.968 46.069 45.100 0.001 0.000 0.650 91 G HN 0.450 nan 8.290 nan 0.000 0.531 92 R N 1.001 121.502 120.500 0.001 0.000 2.740 92 R HA 0.437 4.777 4.340 -0.000 0.000 0.263 92 R C 0.517 176.818 176.300 0.001 0.000 0.997 92 R CA 0.763 56.864 56.100 0.001 0.000 1.108 92 R CB 0.259 30.559 30.300 0.001 0.000 0.969 92 R HN 0.849 nan 8.270 nan 0.000 0.431 93 A N 1.572 124.393 122.820 0.001 0.000 2.423 93 A HA 0.518 4.838 4.320 -0.000 0.000 0.304 93 A C -1.207 176.378 177.584 0.001 0.000 1.104 93 A CA -0.856 51.182 52.037 0.001 0.000 0.757 93 A CB 1.580 20.581 19.000 0.002 0.000 1.313 93 A HN 0.620 nan 8.150 nan 0.000 0.423 94 D N -0.813 119.588 120.400 0.001 0.000 2.450 94 D HA 0.475 5.115 4.640 -0.000 0.000 0.238 94 D C 0.840 177.141 176.300 0.002 0.000 1.020 94 D CA -0.549 53.452 54.000 0.001 0.000 1.010 94 D CB 1.939 42.740 40.800 0.001 0.000 1.342 94 D HN 0.445 nan 8.370 nan 0.000 0.530 95 R N 0.638 121.139 120.500 0.001 0.000 2.057 95 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 95 R C 0.530 176.831 176.300 0.002 0.000 1.136 95 R CA 0.498 56.599 56.100 0.002 0.000 0.952 95 R CB -0.662 29.639 30.300 0.001 0.000 0.848 95 R HN 0.663 nan 8.270 nan 0.000 0.430 96 I N 1.473 122.044 120.570 0.001 0.000 6.313 96 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 96 I C -1.508 174.610 176.117 0.001 0.000 1.413 96 I CA -0.028 61.273 61.300 0.001 0.000 2.511 96 I CB 0.133 38.134 38.000 0.001 0.000 2.664 96 I HN 0.042 nan 8.210 nan 0.000 0.292 97 L N 8.701 129.923 121.223 -0.000 0.000 2.331 97 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 97 L C 0.298 177.167 176.870 -0.002 0.000 1.022 97 L CA -0.306 54.533 54.840 -0.001 0.000 0.812 97 L CB 1.516 43.573 42.059 -0.003 0.000 1.257 97 L HN 0.511 nan 8.230 nan 0.000 0.435 98 K N 2.943 123.343 120.400 -0.001 0.000 2.606 98 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 98 K C -0.333 176.264 176.600 -0.005 0.000 1.048 98 K CA -0.523 55.764 56.287 -0.001 0.000 1.017 98 K CB 1.040 33.543 32.500 0.005 0.000 1.413 98 K HN 0.545 nan 8.250 nan 0.000 0.568 99 R N 0.240 120.732 120.500 -0.015 0.000 2.643 99 R HA 0.190 4.530 4.340 -0.000 0.000 0.270 99 R C 0.397 176.672 176.300 -0.043 0.000 1.061 99 R CA -0.183 55.898 56.100 -0.031 0.000 1.107 99 R CB -0.007 30.272 30.300 -0.036 0.000 0.999 99 R HN 0.231 nan 8.270 nan 0.000 0.460 100 T N -1.065 113.442 114.554 -0.078 0.000 2.855 100 T HA 0.668 5.018 4.350 -0.000 0.000 0.275 100 T C -0.017 174.575 174.700 -0.179 0.000 1.022 100 T CA -0.664 61.374 62.100 -0.103 0.000 0.977 100 T CB 1.315 70.119 68.868 -0.107 0.000 1.559 100 T HN 0.764 nan 8.240 nan 0.000 0.600 101 S N -1.066 114.488 115.700 -0.242 0.000 2.636 101 S HA 0.508 4.978 4.470 -0.000 0.000 0.268 101 S C -1.859 172.544 174.600 -0.327 0.000 1.159 101 S CA -1.075 56.957 58.200 -0.279 0.000 0.815 101 S CB 1.034 64.165 63.200 -0.116 0.000 1.130 101 S HN 0.854 nan 8.310 nan 0.000 0.471 102 H N 0.644 119.694 119.070 -0.033 0.000 2.791 102 H HA 0.458 5.014 4.556 0.000 0.000 0.272 102 H C -0.828 174.447 175.328 -0.088 0.000 1.188 102 H CA -0.603 55.422 56.048 -0.039 0.000 1.436 102 H CB 0.234 29.965 29.762 -0.051 0.000 1.467 102 H HN 0.489 nan 8.280 nan 0.000 0.500 103 I N 2.884 123.483 120.570 0.048 0.000 2.517 103 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 103 I C 0.263 176.290 176.117 -0.149 0.000 1.106 103 I CA 0.597 61.856 61.300 -0.068 0.000 1.402 103 I CB 0.429 38.395 38.000 -0.057 0.000 1.399 103 I HN 0.293 nan 8.210 nan 0.000 0.535 104 T N 6.170 120.496 114.554 -0.381 0.000 2.791 104 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 104 T C -0.122 174.360 174.700 -0.364 0.000 0.999 104 T CA -0.519 61.283 62.100 -0.496 0.000 0.952 104 T CB 1.355 69.577 68.868 -1.078 0.000 0.938 104 T HN 0.171 nan 8.240 nan 0.000 0.444 105 V N 3.456 123.274 119.914 -0.160 0.000 2.532 105 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 105 V C -0.218 175.866 176.094 -0.017 0.000 1.041 105 V CA -0.795 61.466 62.300 -0.066 0.000 0.926 105 V CB 1.886 33.689 31.823 -0.033 0.000 0.992 105 V HN 0.691 nan 8.190 nan 0.000 0.457 106 V N 4.519 124.449 119.914 0.027 0.000 2.462 106 V HA 0.379 4.499 4.120 -0.000 0.000 0.288 106 V C -0.270 175.849 176.094 0.041 0.000 1.020 106 V CA -0.512 61.818 62.300 0.050 0.000 0.857 106 V CB 1.627 33.508 31.823 0.098 0.000 1.013 106 V HN 0.642 nan 8.190 nan 0.000 0.431 107 V N 4.209 124.141 119.914 0.030 0.000 2.716 107 V HA 0.921 5.041 4.120 -0.000 0.000 0.304 107 V C 0.142 176.250 176.094 0.025 0.000 1.053 107 V CA 0.681 62.995 62.300 0.025 0.000 0.984 107 V CB 2.090 33.925 31.823 0.019 0.000 1.021 107 V HN 1.037 nan 8.190 nan 0.000 0.467 108 S N 2.395 118.109 115.700 0.022 0.000 2.815 108 S HA 0.411 4.881 4.470 -0.000 0.000 0.296 108 S C -0.095 174.515 174.600 0.016 0.000 1.224 108 S CA 0.308 58.519 58.200 0.019 0.000 0.938 108 S CB 1.193 64.406 63.200 0.022 0.000 1.285 108 S HN 0.838 nan 8.310 nan 0.000 0.549 109 D N 0.252 120.660 120.400 0.014 0.000 2.355 109 D HA 0.352 4.992 4.640 -0.000 0.000 0.233 109 D C 0.936 177.243 176.300 0.012 0.000 0.997 109 D CA 0.370 54.377 54.000 0.012 0.000 0.920 109 D CB 0.205 41.011 40.800 0.009 0.000 1.063 109 D HN 0.341 nan 8.370 nan 0.000 0.465 110 R N 0.000 120.507 120.500 0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.305 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535