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 1umu_1_A DATA FIRST_RESID 32 DATA SEQUENCE DYVEQRIDLN QLLIQHPSAT YFVKASGDSX IDGGISDGDL LIVDSAITAS DATA SEQUENCE HGDIVIAAVD GEFTVKKLQL RPTVQLIPXN SAYSPITISS EDTLDVFGVV DATA SEQUENCE IHVVK 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.360 176.300 0.100 0.000 2.045 32 D CA 0.000 54.042 54.000 0.070 0.000 0.868 32 D CB 0.000 40.834 40.800 0.057 0.000 0.688 33 Y N 0.004 120.302 120.300 -0.003 0.000 2.757 33 Y HA 0.403 4.953 4.550 -0.001 0.000 0.344 33 Y C 0.348 176.246 175.900 -0.004 0.000 1.263 33 Y CA 0.343 58.440 58.100 -0.004 0.000 1.493 33 Y CB 0.726 39.184 38.460 -0.004 0.000 1.342 33 Y HN 0.538 nan 8.280 nan 0.000 0.627 34 V N 3.852 123.229 119.914 -0.894 0.000 2.482 34 V HA 0.378 4.498 4.120 -0.001 0.000 0.295 34 V C -0.343 175.256 176.094 -0.826 0.000 1.026 34 V CA -0.752 61.186 62.300 -0.603 0.000 0.856 34 V CB 0.924 32.540 31.823 -0.345 0.000 1.001 34 V HN 0.787 nan 8.190 nan 0.000 0.424 35 E N 2.546 122.491 120.200 -0.425 0.000 2.081 35 E HA 0.315 4.665 4.350 -0.001 0.000 0.270 35 E C 0.157 176.680 176.600 -0.127 0.000 1.180 35 E CA -0.293 55.990 56.400 -0.196 0.000 0.926 35 E CB 0.408 30.096 29.700 -0.021 0.000 1.035 35 E HN 0.650 nan 8.360 nan 0.000 0.418 36 Q N 0.815 120.553 119.800 -0.103 0.000 2.307 36 Q HA 0.482 4.821 4.340 -0.001 0.000 0.261 36 Q C 0.912 176.900 176.000 -0.020 0.000 1.051 36 Q CA 0.267 56.036 55.803 -0.056 0.000 0.911 36 Q CB 0.018 28.736 28.738 -0.033 0.000 1.227 36 Q HN 0.895 nan 8.270 nan 0.000 0.418 37 R N 2.231 122.717 120.500 -0.023 0.000 2.784 37 R HA 0.347 4.686 4.340 -0.001 0.000 0.266 37 R C 0.498 176.792 176.300 -0.010 0.000 1.044 37 R CA -0.104 55.989 56.100 -0.013 0.000 1.151 37 R CB -0.112 30.178 30.300 -0.016 0.000 1.037 37 R HN 0.886 nan 8.270 nan 0.000 0.478 38 I N 0.887 121.451 120.570 -0.009 0.000 2.618 38 I HA 0.112 4.281 4.170 -0.001 0.000 0.284 38 I C -0.590 175.517 176.117 -0.017 0.000 1.146 38 I CA 0.489 61.782 61.300 -0.013 0.000 1.425 38 I CB 0.812 38.802 38.000 -0.016 0.000 1.383 38 I HN 0.805 nan 8.210 nan 0.000 0.562 39 D N 6.861 127.250 120.400 -0.019 0.000 2.389 39 D HA 0.231 4.871 4.640 -0.001 0.000 0.256 39 D C 0.673 176.959 176.300 -0.024 0.000 1.239 39 D CA -0.428 53.561 54.000 -0.019 0.000 0.925 39 D CB 0.969 41.761 40.800 -0.014 0.000 1.145 39 D HN 0.505 nan 8.370 nan 0.000 0.542 40 L N 2.438 123.643 121.223 -0.031 0.000 2.131 40 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 40 L C 1.848 178.700 176.870 -0.029 0.000 1.092 40 L CA 0.653 55.468 54.840 -0.041 0.000 0.759 40 L CB -0.289 41.739 42.059 -0.052 0.000 0.903 40 L HN 0.443 nan 8.230 nan 0.000 0.435 41 N N 0.208 118.899 118.700 -0.015 0.000 2.120 41 N HA -0.229 4.511 4.740 -0.001 0.000 0.188 41 N C 2.165 177.674 175.510 -0.002 0.000 1.024 41 N CA 1.865 54.915 53.050 -0.001 0.000 0.852 41 N CB -0.381 38.110 38.487 0.007 0.000 1.003 41 N HN 0.491 nan 8.380 nan 0.000 0.424 42 Q N 0.933 120.728 119.800 -0.009 0.000 2.167 42 Q HA 0.041 4.381 4.340 -0.001 0.000 0.202 42 Q C 2.183 178.175 176.000 -0.013 0.000 0.970 42 Q CA 0.897 56.694 55.803 -0.010 0.000 0.855 42 Q CB -0.719 28.013 28.738 -0.010 0.000 0.911 42 Q HN 0.291 nan 8.270 nan 0.000 0.438 43 L N -0.960 120.250 121.223 -0.021 0.000 2.131 43 L HA 0.168 4.508 4.340 -0.001 0.000 0.206 43 L C 2.063 178.915 176.870 -0.030 0.000 1.087 43 L CA 1.453 56.274 54.840 -0.032 0.000 0.767 43 L CB 0.194 42.221 42.059 -0.053 0.000 0.917 43 L HN 0.440 nan 8.230 nan 0.000 0.441 44 L N -1.459 119.752 121.223 -0.021 0.000 2.701 44 L HA 0.267 4.607 4.340 -0.001 0.000 0.238 44 L C 0.014 176.997 176.870 0.188 0.000 1.106 44 L CA -0.124 54.748 54.840 0.053 0.000 0.898 44 L CB 0.608 42.617 42.059 -0.084 0.000 1.188 44 L HN -0.042 nan 8.230 nan 0.000 0.508 45 I N -0.227 120.384 120.570 0.068 0.000 2.382 45 I HA 0.157 4.327 4.170 -0.001 0.000 0.286 45 I C 0.349 176.439 176.117 -0.045 0.000 1.002 45 I CA -0.332 60.986 61.300 0.029 0.000 1.135 45 I CB 2.029 40.050 38.000 0.035 0.000 1.288 45 I HN -0.031 nan 8.210 nan 0.000 0.448 46 Q N 2.730 122.444 119.800 -0.143 0.000 2.165 46 Q HA 0.053 4.392 4.340 -0.001 0.000 0.197 46 Q C -0.090 175.638 176.000 -0.453 0.000 0.952 46 Q CA 1.375 56.967 55.803 -0.352 0.000 0.848 46 Q CB 0.153 28.553 28.738 -0.563 0.000 0.931 46 Q HN 0.588 nan 8.270 nan 0.000 0.470 47 H N 0.265 119.351 119.070 0.026 0.000 2.530 47 H HA 0.175 4.731 4.556 -0.000 0.000 0.246 47 H C -1.806 173.547 175.328 0.041 0.000 1.346 47 H CA -1.943 54.124 56.048 0.031 0.000 1.424 47 H CB 0.917 30.696 29.762 0.029 0.000 1.445 47 H HN 0.070 nan 8.280 nan 0.000 0.511 48 P HA -0.226 nan 4.420 nan 0.000 0.217 48 P C 1.010 178.373 177.300 0.105 0.000 1.148 48 P CA 1.387 64.541 63.100 0.090 0.000 0.834 48 P CB 0.382 32.120 31.700 0.063 0.000 0.783 49 S N -1.206 114.561 115.700 0.111 0.000 2.558 49 S HA 0.348 4.818 4.470 -0.001 0.000 0.217 49 S C 1.632 176.298 174.600 0.110 0.000 0.975 49 S CA 0.385 58.643 58.200 0.096 0.000 0.912 49 S CB -0.149 63.097 63.200 0.076 0.000 0.776 49 S HN 0.211 nan 8.310 nan 0.000 0.526 50 A N 0.894 123.799 122.820 0.142 0.000 2.594 50 A HA 0.545 4.865 4.320 -0.001 0.000 0.292 50 A C 0.118 177.821 177.584 0.198 0.000 1.026 50 A CA -0.414 51.715 52.037 0.155 0.000 0.983 50 A CB 0.390 19.446 19.000 0.094 0.000 1.233 50 A HN 0.237 nan 8.150 nan 0.000 0.519 51 T N 0.726 115.396 114.554 0.193 0.000 2.848 51 T HA 0.643 4.993 4.350 -0.001 0.000 0.285 51 T C -0.901 173.920 174.700 0.201 0.000 0.995 51 T CA -0.228 61.950 62.100 0.129 0.000 0.970 51 T CB 0.957 69.880 68.868 0.091 0.000 0.976 51 T HN 0.479 nan 8.240 nan 0.000 0.441 52 Y N 0.686 121.034 120.300 0.079 0.000 2.644 52 Y HA 0.839 5.389 4.550 -0.001 0.000 0.338 52 Y C -1.362 174.614 175.900 0.126 0.000 1.119 52 Y CA -2.508 55.636 58.100 0.074 0.000 1.060 52 Y CB 0.959 39.413 38.460 -0.010 0.000 1.294 52 Y HN 0.626 nan 8.280 nan 0.000 0.472 53 F N 0.510 120.529 119.950 0.115 0.000 2.495 53 F HA 0.866 5.393 4.527 -0.000 0.000 0.327 53 F C -1.922 173.928 175.800 0.084 0.000 1.103 53 F CA -1.404 56.609 58.000 0.023 0.000 0.949 53 F CB 1.647 40.657 39.000 0.017 0.000 1.142 53 F HN 0.408 nan 8.300 nan 0.000 0.457 54 V N 4.500 124.443 119.914 0.048 0.000 2.604 54 V HA 0.370 4.490 4.120 -0.001 0.000 0.305 54 V C -0.471 175.678 176.094 0.090 0.000 1.043 54 V CA -1.097 61.176 62.300 -0.045 0.000 0.888 54 V CB 1.797 33.619 31.823 -0.002 0.000 0.995 54 V HN 0.873 nan 8.190 nan 0.000 0.429 55 K N 3.285 123.712 120.400 0.044 0.000 2.234 55 K HA 0.699 5.018 4.320 -0.001 0.000 0.282 55 K C 0.131 176.759 176.600 0.047 0.000 1.039 55 K CA -0.271 56.084 56.287 0.114 0.000 0.928 55 K CB 1.216 33.782 32.500 0.110 0.000 1.039 55 K HN 0.866 nan 8.250 nan 0.000 0.470 56 A N 2.706 125.556 122.820 0.049 0.000 2.313 56 A HA 0.393 4.713 4.320 -0.001 0.000 0.261 56 A C -0.630 176.964 177.584 0.017 0.000 1.090 56 A CA -0.262 51.789 52.037 0.023 0.000 0.807 56 A CB 0.720 19.730 19.000 0.017 0.000 1.055 56 A HN 0.674 nan 8.150 nan 0.000 0.492 57 S N -0.988 114.717 115.700 0.007 0.000 2.541 57 S HA 0.729 5.199 4.470 -0.001 0.000 0.280 57 S C 0.235 174.837 174.600 0.003 0.000 1.112 57 S CA 0.240 58.447 58.200 0.011 0.000 0.925 57 S CB 1.533 64.743 63.200 0.016 0.000 1.067 57 S HN 2.438 nan 8.310 nan 0.000 0.479 58 G N 2.481 111.291 108.800 0.017 0.000 2.752 58 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.234 58 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.234 58 G C -0.638 174.255 174.900 -0.012 0.000 1.367 58 G CA 0.392 45.507 45.100 0.024 0.000 0.879 58 G HN 0.969 nan 8.290 nan 0.000 0.563 59 D N -1.339 119.049 120.400 -0.019 0.000 2.720 59 D HA 0.442 5.082 4.640 -0.001 0.000 0.285 59 D C 1.104 177.260 176.300 -0.240 0.000 1.359 59 D CA 0.652 54.616 54.000 -0.059 0.000 0.818 59 D CB 0.168 40.989 40.800 0.035 0.000 1.108 59 D HN 0.796 nan 8.370 nan 0.000 0.474 63 D N 2.911 123.310 120.400 -0.003 0.000 2.351 63 D HA -0.004 4.636 4.640 -0.001 0.000 0.216 63 D C 1.921 178.221 176.300 -0.000 0.000 0.968 63 D CA 1.773 55.776 54.000 0.004 0.000 0.899 63 D CB -0.081 40.725 40.800 0.012 0.000 0.907 63 D HN 0.678 nan 8.370 nan 0.000 0.514 64 G N -1.051 107.743 108.800 -0.009 0.000 3.189 64 G HA2 0.340 4.299 3.960 -0.001 0.000 0.225 64 G HA3 0.340 4.299 3.960 -0.001 0.000 0.225 64 G C 1.207 176.105 174.900 -0.004 0.000 1.159 64 G CA 0.277 45.372 45.100 -0.008 0.000 0.763 64 G HN 0.372 nan 8.290 nan 0.000 0.549 65 G N -0.143 108.655 108.800 -0.003 0.000 2.175 65 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 65 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 65 G C 0.284 175.184 174.900 0.000 0.000 0.982 65 G CA 0.171 45.272 45.100 0.001 0.000 0.641 65 G HN 0.458 nan 8.290 nan 0.000 0.527 66 I N 1.522 122.087 120.570 -0.007 0.000 2.392 66 I HA 0.602 4.772 4.170 -0.001 0.000 0.295 66 I C 0.162 176.273 176.117 -0.011 0.000 0.985 66 I CA -0.541 60.755 61.300 -0.007 0.000 1.221 66 I CB 1.858 39.851 38.000 -0.012 0.000 1.366 66 I HN 0.084 nan 8.210 nan 0.000 0.467 67 S N 2.875 118.573 115.700 -0.002 0.000 2.595 67 S HA 0.196 4.665 4.470 -0.001 0.000 0.281 67 S C -1.010 173.594 174.600 0.006 0.000 1.117 67 S CA -0.768 57.432 58.200 0.000 0.000 0.873 67 S CB 1.851 65.055 63.200 0.005 0.000 1.108 67 S HN 0.684 nan 8.310 nan 0.000 0.477 68 D N 0.523 120.928 120.400 0.009 0.000 2.570 68 D HA 0.371 5.011 4.640 -0.001 0.000 0.243 68 D C 1.222 177.534 176.300 0.020 0.000 1.171 68 D CA 2.168 56.178 54.000 0.015 0.000 0.879 68 D CB -0.278 40.534 40.800 0.020 0.000 1.143 68 D HN 0.804 nan 8.370 nan 0.000 0.511 69 G N 3.514 112.330 108.800 0.027 0.000 2.391 69 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.204 69 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.204 69 G C 0.114 175.039 174.900 0.042 0.000 1.012 69 G CA -0.072 45.048 45.100 0.034 0.000 0.651 69 G HN 0.604 nan 8.290 nan 0.000 0.494 70 D N 0.931 121.351 120.400 0.033 0.000 2.364 70 D HA 0.382 5.022 4.640 -0.001 0.000 0.236 70 D C 0.917 177.257 176.300 0.066 0.000 1.221 70 D CA 0.324 54.344 54.000 0.032 0.000 0.891 70 D CB 0.598 41.411 40.800 0.023 0.000 1.190 70 D HN 0.316 nan 8.370 nan 0.000 0.449 71 L N 1.010 122.266 121.223 0.056 0.000 2.309 71 L HA 0.383 4.722 4.340 -0.001 0.000 0.282 71 L C -0.120 176.813 176.870 0.104 0.000 1.036 71 L CA -0.711 54.204 54.840 0.124 0.000 0.806 71 L CB 0.854 42.886 42.059 -0.045 0.000 1.220 71 L HN 0.080 nan 8.230 nan 0.000 0.429 72 L N 4.388 125.700 121.223 0.148 0.000 2.317 72 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 72 L C -0.311 176.608 176.870 0.081 0.000 1.024 72 L CA -0.487 54.397 54.840 0.075 0.000 0.810 72 L CB 2.238 44.318 42.059 0.035 0.000 1.240 72 L HN 0.460 nan 8.230 nan 0.000 0.427 73 I N 3.560 124.153 120.570 0.039 0.000 2.304 73 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 73 I C -0.480 175.571 176.117 -0.109 0.000 1.018 73 I CA -0.614 60.695 61.300 0.015 0.000 1.260 73 I CB 1.586 39.638 38.000 0.087 0.000 1.390 73 I HN 0.234 nan 8.210 nan 0.000 0.475 74 V N 4.963 124.719 119.914 -0.263 0.000 2.459 74 V HA 0.317 4.437 4.120 -0.001 0.000 0.295 74 V C -0.329 175.556 176.094 -0.349 0.000 1.029 74 V CA -0.621 61.432 62.300 -0.411 0.000 0.874 74 V CB 1.905 33.244 31.823 -0.807 0.000 0.985 74 V HN 0.584 nan 8.190 nan 0.000 0.438 75 D N 2.804 123.108 120.400 -0.160 0.000 2.392 75 D HA 0.252 4.891 4.640 -0.001 0.000 0.228 75 D C 0.919 177.234 176.300 0.025 0.000 1.074 75 D CA -0.147 53.842 54.000 -0.019 0.000 0.838 75 D CB 1.906 42.732 40.800 0.044 0.000 1.067 75 D HN 0.617 nan 8.370 nan 0.000 0.511 76 S N 1.956 117.713 115.700 0.096 0.000 2.605 76 S HA 0.191 4.660 4.470 -0.001 0.000 0.217 76 S C 1.233 175.871 174.600 0.063 0.000 0.958 76 S CA 0.051 58.338 58.200 0.144 0.000 0.919 76 S CB 0.412 63.789 63.200 0.294 0.000 0.780 76 S HN 0.333 nan 8.310 nan 0.000 0.507 77 A N 1.454 124.273 122.820 -0.001 0.000 2.348 77 A HA 0.558 4.877 4.320 -0.001 0.000 0.224 77 A C 0.703 178.200 177.584 -0.145 0.000 1.227 77 A CA -0.489 51.468 52.037 -0.134 0.000 0.885 77 A CB -0.372 18.412 19.000 -0.360 0.000 0.933 77 A HN 0.811 nan 8.150 nan 0.000 0.506 78 I N -3.146 117.399 120.570 -0.042 0.000 2.530 78 I HA 0.565 4.735 4.170 -0.001 0.000 0.297 78 I C -0.746 175.368 176.117 -0.006 0.000 1.011 78 I CA -0.622 60.670 61.300 -0.014 0.000 1.107 78 I CB 1.980 40.006 38.000 0.043 0.000 1.285 78 I HN -0.168 nan 8.210 nan 0.000 0.436 79 T N 4.739 119.289 114.554 -0.007 0.000 2.794 79 T HA 0.493 4.842 4.350 -0.001 0.000 0.296 79 T C 0.590 175.289 174.700 -0.001 0.000 0.949 79 T CA -0.254 61.842 62.100 -0.007 0.000 1.101 79 T CB 1.061 69.923 68.868 -0.009 0.000 0.905 79 T HN 0.820 nan 8.240 nan 0.000 0.516 80 A N 3.738 126.554 122.820 -0.006 0.000 2.536 80 A HA 0.484 4.803 4.320 -0.001 0.000 0.234 80 A C 0.584 178.171 177.584 0.005 0.000 1.076 80 A CA -0.137 51.897 52.037 -0.004 0.000 0.769 80 A CB 0.118 19.110 19.000 -0.014 0.000 1.020 80 A HN 0.748 nan 8.150 nan 0.000 0.508 81 S N -0.823 114.885 115.700 0.014 0.000 2.627 81 S HA 0.376 4.845 4.470 -0.001 0.000 0.283 81 S C -0.596 174.040 174.600 0.061 0.000 1.127 81 S CA -0.597 57.627 58.200 0.041 0.000 0.863 81 S CB 0.916 64.142 63.200 0.044 0.000 1.121 81 S HN 0.827 nan 8.310 nan 0.000 0.479 82 H N 0.564 119.630 119.070 -0.006 0.000 3.125 82 H HA 0.227 4.782 4.556 -0.001 0.000 0.310 82 H C 1.259 176.585 175.328 -0.003 0.000 0.980 82 H CA 2.389 58.435 56.048 -0.004 0.000 1.422 82 H CB 0.008 29.768 29.762 -0.003 0.000 1.432 82 H HN 1.019 nan 8.280 nan 0.000 0.577 83 G N 4.891 113.616 108.800 -0.125 0.000 2.308 83 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.221 83 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.221 83 G C 0.133 175.019 174.900 -0.024 0.000 1.032 83 G CA 0.183 45.271 45.100 -0.020 0.000 0.623 83 G HN 0.642 nan 8.290 nan 0.000 0.506 84 D N 0.655 121.044 120.400 -0.018 0.000 2.378 84 D HA 0.461 5.100 4.640 -0.001 0.000 0.238 84 D C 0.824 177.107 176.300 -0.029 0.000 1.180 84 D CA 0.273 54.262 54.000 -0.018 0.000 0.895 84 D CB 0.727 41.520 40.800 -0.012 0.000 1.192 84 D HN 0.368 nan 8.370 nan 0.000 0.438 85 I N 1.187 121.743 120.570 -0.023 0.000 2.354 85 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 85 I C -0.073 176.038 176.117 -0.011 0.000 0.989 85 I CA -0.748 60.539 61.300 -0.020 0.000 1.188 85 I CB 1.315 39.304 38.000 -0.019 0.000 1.342 85 I HN 0.070 nan 8.210 nan 0.000 0.457 86 V N 4.970 124.887 119.914 0.005 0.000 3.040 86 V HA 0.572 4.691 4.120 -0.001 0.000 0.312 86 V C -0.543 175.599 176.094 0.080 0.000 1.115 86 V CA -0.902 61.418 62.300 0.033 0.000 0.998 86 V CB 2.359 34.198 31.823 0.027 0.000 1.042 86 V HN 0.357 nan 8.190 nan 0.000 0.433 87 I N 2.792 123.445 120.570 0.139 0.000 2.325 87 I HA 0.808 4.978 4.170 -0.001 0.000 0.291 87 I C 0.511 176.858 176.117 0.383 0.000 1.019 87 I CA 0.108 61.552 61.300 0.240 0.000 1.302 87 I CB 0.482 38.651 38.000 0.281 0.000 1.401 87 I HN 1.119 nan 8.210 nan 0.000 0.485 88 A N 5.276 128.333 122.820 0.394 0.000 2.569 88 A HA 0.950 5.270 4.320 -0.001 0.000 0.290 88 A C -1.090 176.743 177.584 0.415 0.000 1.136 88 A CA -0.663 51.593 52.037 0.366 0.000 0.710 88 A CB 1.874 20.941 19.000 0.110 0.000 1.303 88 A HN 0.732 nan 8.150 nan 0.000 0.413 89 A N 0.427 123.418 122.820 0.285 0.000 2.311 89 A HA 0.632 4.952 4.320 -0.001 0.000 0.306 89 A C -0.993 176.580 177.584 -0.017 0.000 1.189 89 A CA -0.400 51.657 52.037 0.034 0.000 0.791 89 A CB 0.740 19.670 19.000 -0.116 0.000 1.172 89 A HN 1.292 nan 8.150 nan 0.000 0.481 90 V N 2.754 122.654 119.914 -0.022 0.000 2.370 90 V HA 0.358 4.478 4.120 -0.001 0.000 0.283 90 V C -0.407 175.666 176.094 -0.035 0.000 1.023 90 V CA -0.478 61.809 62.300 -0.022 0.000 0.857 90 V CB 0.919 32.741 31.823 -0.002 0.000 0.985 90 V HN 0.955 nan 8.190 nan 0.000 0.443 91 D N 4.296 124.674 120.400 -0.038 0.000 2.689 91 D HA -0.182 4.457 4.640 -0.001 0.000 0.237 91 D C 1.371 177.638 176.300 -0.054 0.000 1.148 91 D CA 1.676 55.654 54.000 -0.036 0.000 0.656 91 D CB -1.210 39.577 40.800 -0.021 0.000 1.050 91 D HN 1.412 nan 8.370 nan 0.000 0.426 92 G N -0.463 108.284 108.800 -0.089 0.000 2.189 92 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.267 92 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.267 92 G C 0.063 174.847 174.900 -0.193 0.000 0.975 92 G CA 0.734 45.752 45.100 -0.138 0.000 0.644 92 G HN 0.534 nan 8.290 nan 0.000 0.537 93 E N -0.281 119.833 120.200 -0.142 0.000 2.151 93 E HA 0.561 4.910 4.350 -0.001 0.000 0.275 93 E C -0.372 176.188 176.600 -0.067 0.000 0.936 93 E CA -0.914 55.438 56.400 -0.079 0.000 0.777 93 E CB 0.912 30.610 29.700 -0.003 0.000 1.108 93 E HN 0.165 nan 8.360 nan 0.000 0.401 94 F N 1.790 121.760 119.950 0.034 0.000 2.459 94 F HA 0.214 4.740 4.527 -0.000 0.000 0.346 94 F C 1.077 176.905 175.800 0.046 0.000 1.128 94 F CA 0.294 58.322 58.000 0.047 0.000 1.268 94 F CB 1.009 40.004 39.000 -0.008 0.000 1.161 94 F HN 0.333 nan 8.300 nan 0.000 0.583 95 T N -1.350 113.381 114.554 0.296 0.000 2.802 95 T HA 0.648 4.998 4.350 -0.001 0.000 0.311 95 T C -1.450 173.336 174.700 0.143 0.000 1.405 95 T CA -0.973 61.224 62.100 0.162 0.000 1.016 95 T CB 1.371 70.302 68.868 0.105 0.000 1.352 95 T HN 0.281 nan 8.240 nan 0.000 0.498 96 V N 2.101 122.059 119.914 0.073 0.000 2.407 96 V HA 0.739 4.859 4.120 -0.001 0.000 0.291 96 V C -0.611 175.492 176.094 0.014 0.000 1.018 96 V CA -0.570 61.760 62.300 0.049 0.000 0.842 96 V CB 1.245 33.083 31.823 0.025 0.000 0.996 96 V HN 0.812 nan 8.190 nan 0.000 0.426 97 K N 2.784 123.193 120.400 0.015 0.000 2.533 97 K HA 0.506 4.826 4.320 -0.001 0.000 0.284 97 K C -1.043 175.547 176.600 -0.018 0.000 1.025 97 K CA -1.107 55.174 56.287 -0.010 0.000 0.900 97 K CB 2.601 35.099 32.500 -0.004 0.000 1.519 97 K HN 0.495 nan 8.250 nan 0.000 0.432 98 K N 1.468 121.847 120.400 -0.034 0.000 2.258 98 K HA 0.260 4.580 4.320 -0.001 0.000 0.284 98 K C -0.524 176.031 176.600 -0.075 0.000 1.051 98 K CA -0.595 55.661 56.287 -0.052 0.000 0.923 98 K CB 0.523 32.990 32.500 -0.054 0.000 1.046 98 K HN 0.355 nan 8.250 nan 0.000 0.474 99 L N 4.061 125.229 121.223 -0.091 0.000 2.319 99 L HA 0.246 4.586 4.340 -0.001 0.000 0.280 99 L C -0.899 175.825 176.870 -0.244 0.000 1.099 99 L CA 0.438 55.208 54.840 -0.116 0.000 0.828 99 L CB 1.023 43.035 42.059 -0.078 0.000 1.150 99 L HN 0.639 nan 8.230 nan 0.000 0.442 100 Q N 3.467 123.128 119.800 -0.232 0.000 2.333 100 Q HA 0.472 4.811 4.340 -0.001 0.000 0.268 100 Q C -0.119 175.806 176.000 -0.125 0.000 1.007 100 Q CA -0.114 55.465 55.803 -0.373 0.000 0.810 100 Q CB 1.611 30.220 28.738 -0.216 0.000 1.264 100 Q HN 0.793 nan 8.270 nan 0.000 0.452 101 L N 1.812 123.062 121.223 0.046 0.000 2.664 101 L HA 0.455 4.795 4.340 -0.001 0.000 0.233 101 L C 0.143 177.125 176.870 0.186 0.000 1.113 101 L CA 0.191 55.117 54.840 0.144 0.000 0.896 101 L CB 0.454 42.606 42.059 0.154 0.000 1.163 101 L HN 0.377 nan 8.230 nan 0.000 0.497 102 R N -0.140 120.544 120.500 0.307 0.000 2.626 102 R HA 0.261 4.600 4.340 -0.001 0.000 0.274 102 R C -1.927 174.487 176.300 0.189 0.000 1.031 102 R CA -1.240 54.957 56.100 0.162 0.000 0.898 102 R CB 1.951 32.274 30.300 0.040 0.000 1.222 102 R HN -0.325 nan 8.270 nan 0.000 0.455 103 P HA -0.093 nan 4.420 nan 0.000 0.226 103 P C -0.079 177.248 177.300 0.046 0.000 1.153 103 P CA 1.105 64.236 63.100 0.051 0.000 0.777 103 P CB 0.401 32.122 31.700 0.035 0.000 0.794 104 T N -3.834 110.751 114.554 0.052 0.000 2.883 104 T HA 0.422 4.772 4.350 -0.001 0.000 0.301 104 T C -0.505 174.213 174.700 0.030 0.000 1.158 104 T CA -0.826 61.294 62.100 0.034 0.000 1.007 104 T CB 1.716 70.596 68.868 0.021 0.000 1.186 104 T HN -0.248 nan 8.240 nan 0.000 0.499 105 V N 2.810 122.734 119.914 0.017 0.000 2.479 105 V HA 0.347 4.467 4.120 -0.001 0.000 0.281 105 V C 0.219 176.308 176.094 -0.008 0.000 1.031 105 V CA 0.281 62.583 62.300 0.002 0.000 1.038 105 V CB 0.118 31.939 31.823 -0.003 0.000 0.981 105 V HN 0.873 nan 8.190 nan 0.000 0.478 106 Q N 4.093 123.880 119.800 -0.023 0.000 2.626 106 Q HA 0.617 4.957 4.340 -0.001 0.000 0.300 106 Q C -1.543 174.437 176.000 -0.033 0.000 0.988 106 Q CA -0.980 54.810 55.803 -0.021 0.000 0.761 106 Q CB 3.006 31.735 28.738 -0.016 0.000 1.494 106 Q HN 0.492 nan 8.270 nan 0.000 0.439 107 L N 2.852 124.064 121.223 -0.018 0.000 2.377 107 L HA 0.550 4.889 4.340 -0.001 0.000 0.270 107 L C -0.637 176.228 176.870 -0.009 0.000 0.991 107 L CA -0.581 54.249 54.840 -0.017 0.000 0.851 107 L CB 1.074 43.133 42.059 -0.000 0.000 1.218 107 L HN 0.549 nan 8.230 nan 0.000 0.420 108 I N 2.008 122.564 120.570 -0.022 0.000 2.412 108 I HA 0.665 4.835 4.170 -0.001 0.000 0.296 108 I C -2.345 173.763 176.117 -0.016 0.000 0.987 108 I CA -2.091 59.203 61.300 -0.010 0.000 1.180 108 I CB 1.914 39.905 38.000 -0.015 0.000 1.340 108 I HN 0.269 nan 8.210 nan 0.000 0.455 112 S N 2.078 117.842 115.700 0.107 0.000 2.428 112 S HA -0.228 4.241 4.470 -0.001 0.000 0.240 112 S C 1.823 176.476 174.600 0.088 0.000 1.036 112 S CA 1.452 59.703 58.200 0.084 0.000 1.009 112 S CB -0.228 63.004 63.200 0.054 0.000 0.803 112 S HN 0.644 nan 8.310 nan 0.000 0.486 113 A N 0.229 123.118 122.820 0.115 0.000 1.968 113 A HA 0.221 4.541 4.320 -0.001 0.000 0.217 113 A C 0.706 178.250 177.584 -0.067 0.000 1.169 113 A CA 0.433 52.475 52.037 0.008 0.000 0.638 113 A CB -0.579 18.395 19.000 -0.043 0.000 0.812 113 A HN 0.581 nan 8.150 nan 0.000 0.446 114 Y N 0.041 120.347 120.300 0.009 0.000 2.307 114 Y HA 0.477 5.027 4.550 -0.001 0.000 0.324 114 Y C 0.722 176.627 175.900 0.008 0.000 1.238 114 Y CA -0.378 57.728 58.100 0.009 0.000 1.280 114 Y CB 1.000 39.466 38.460 0.011 0.000 1.248 114 Y HN 0.011 nan 8.280 nan 0.000 0.508 115 S N 2.699 118.484 115.700 0.142 0.000 2.537 115 S HA 0.528 4.998 4.470 -0.001 0.000 0.301 115 S C -2.403 172.249 174.600 0.086 0.000 1.092 115 S CA -1.352 56.898 58.200 0.083 0.000 1.048 115 S CB 1.403 64.627 63.200 0.041 0.000 1.053 115 S HN 0.388 nan 8.310 nan 0.000 0.501 116 P HA 0.303 nan 4.420 nan 0.000 0.272 116 P C -0.944 176.377 177.300 0.036 0.000 1.248 116 P CA -0.210 62.914 63.100 0.040 0.000 0.799 116 P CB 0.414 32.130 31.700 0.026 0.000 0.997 117 I N -0.028 120.556 120.570 0.024 0.000 2.500 117 I HA 0.169 4.339 4.170 -0.001 0.000 0.286 117 I C -0.373 175.750 176.117 0.009 0.000 1.063 117 I CA -0.377 60.935 61.300 0.020 0.000 1.062 117 I CB 1.934 39.947 38.000 0.023 0.000 1.223 117 I HN 0.199 nan 8.210 nan 0.000 0.435 118 T N 6.377 120.936 114.554 0.008 0.000 2.882 118 T HA 0.433 4.783 4.350 -0.001 0.000 0.287 118 T C 0.140 174.840 174.700 0.000 0.000 0.992 118 T CA -0.352 61.750 62.100 0.004 0.000 1.076 118 T CB 1.306 70.177 68.868 0.006 0.000 0.961 118 T HN 0.179 nan 8.240 nan 0.000 0.490 119 I N 3.354 123.922 120.570 -0.004 0.000 2.316 119 I HA 0.254 4.423 4.170 -0.001 0.000 0.286 119 I C 0.804 176.917 176.117 -0.007 0.000 1.107 119 I CA -0.225 61.070 61.300 -0.008 0.000 1.219 119 I CB -0.465 37.526 38.000 -0.015 0.000 1.455 119 I HN 0.530 nan 8.210 nan 0.000 0.498 120 S N 2.566 118.263 115.700 -0.005 0.000 2.655 120 S HA 0.166 4.635 4.470 -0.001 0.000 0.265 120 S C 1.574 176.170 174.600 -0.007 0.000 1.240 120 S CA -0.303 57.895 58.200 -0.004 0.000 0.986 120 S CB 1.175 64.374 63.200 -0.002 0.000 0.985 120 S HN 0.715 nan 8.310 nan 0.000 0.562 121 S N 0.947 116.643 115.700 -0.006 0.000 2.402 121 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 121 S C 0.952 175.547 174.600 -0.009 0.000 1.030 121 S CA 1.352 59.548 58.200 -0.008 0.000 1.003 121 S CB -0.574 62.622 63.200 -0.006 0.000 0.813 121 S HN 0.727 nan 8.310 nan 0.000 0.477 122 E N 1.564 121.759 120.200 -0.007 0.000 2.489 122 E HA 0.228 4.577 4.350 -0.001 0.000 0.193 122 E C -0.342 176.252 176.600 -0.009 0.000 1.057 122 E CA 0.166 56.562 56.400 -0.007 0.000 0.866 122 E CB -0.114 29.583 29.700 -0.005 0.000 0.916 122 E HN 0.568 nan 8.360 nan 0.000 0.500 123 D N 0.628 121.022 120.400 -0.011 0.000 2.342 123 D HA 0.258 4.898 4.640 -0.001 0.000 0.243 123 D C -0.340 175.948 176.300 -0.019 0.000 1.019 123 D CA -0.381 53.611 54.000 -0.013 0.000 0.864 123 D CB 1.978 42.772 40.800 -0.011 0.000 1.315 123 D HN -0.041 nan 8.370 nan 0.000 0.468 124 T N -0.692 113.847 114.554 -0.024 0.000 2.779 124 T HA 0.559 4.908 4.350 -0.001 0.000 0.280 124 T C -0.337 174.338 174.700 -0.041 0.000 0.987 124 T CA -0.855 61.225 62.100 -0.033 0.000 0.966 124 T CB 1.398 70.246 68.868 -0.034 0.000 0.933 124 T HN 0.137 nan 8.240 nan 0.000 0.442 125 L N 1.994 123.185 121.223 -0.053 0.000 2.346 125 L HA 0.700 5.040 4.340 -0.001 0.000 0.276 125 L C -1.170 175.629 176.870 -0.119 0.000 1.006 125 L CA -0.236 54.563 54.840 -0.068 0.000 0.817 125 L CB 1.739 43.764 42.059 -0.058 0.000 1.272 125 L HN 0.737 nan 8.230 nan 0.000 0.421 126 D N 3.781 124.075 120.400 -0.177 0.000 2.542 126 D HA 0.301 4.941 4.640 -0.001 0.000 0.252 126 D C -1.383 174.543 176.300 -0.624 0.000 1.222 126 D CA -0.142 53.618 54.000 -0.401 0.000 0.895 126 D CB 2.236 42.812 40.800 -0.373 0.000 1.207 126 D HN 0.300 nan 8.370 nan 0.000 0.558 127 V N 4.982 124.579 119.914 -0.527 0.000 2.364 127 V HA 0.214 4.333 4.120 -0.001 0.000 0.272 127 V C 0.634 176.453 176.094 -0.458 0.000 1.036 127 V CA -0.265 61.822 62.300 -0.356 0.000 0.880 127 V CB 0.779 32.510 31.823 -0.154 0.000 0.991 127 V HN 0.434 nan 8.190 nan 0.000 0.460 128 F N 2.773 122.801 119.950 0.130 0.000 2.695 128 F HA 0.602 5.129 4.527 -0.001 0.000 0.303 128 F C 1.291 177.208 175.800 0.196 0.000 1.091 128 F CA 0.301 58.407 58.000 0.176 0.000 1.300 128 F CB 0.421 39.576 39.000 0.258 0.000 1.071 128 F HN 0.686 nan 8.300 nan 0.000 0.578 129 G N -0.438 108.490 108.800 0.214 0.000 2.350 129 G HA2 0.314 4.274 3.960 -0.001 0.000 0.305 129 G HA3 0.314 4.274 3.960 -0.001 0.000 0.305 129 G C -2.041 172.889 174.900 0.051 0.000 1.479 129 G CA -1.100 44.075 45.100 0.126 0.000 0.949 129 G HN -0.193 nan 8.290 nan 0.000 0.651 130 V N 0.710 120.624 119.914 -0.000 0.000 2.394 130 V HA 0.460 4.580 4.120 -0.001 0.000 0.282 130 V C 0.776 176.831 176.094 -0.064 0.000 1.031 130 V CA -0.712 61.575 62.300 -0.023 0.000 0.881 130 V CB 1.488 33.298 31.823 -0.021 0.000 0.982 130 V HN 0.755 nan 8.190 nan 0.000 0.451 131 V N 6.977 126.856 119.914 -0.058 0.000 2.450 131 V HA 0.060 4.180 4.120 -0.001 0.000 0.281 131 V C 1.305 177.333 176.094 -0.110 0.000 1.019 131 V CA 0.501 62.755 62.300 -0.078 0.000 1.062 131 V CB 0.408 32.205 31.823 -0.043 0.000 0.979 131 V HN 0.874 nan 8.190 nan 0.000 0.477 132 I N 1.368 121.829 120.570 -0.183 0.000 3.265 132 I HA 0.342 4.512 4.170 -0.001 0.000 0.282 132 I C 0.677 176.474 176.117 -0.534 0.000 1.207 132 I CA 0.435 61.523 61.300 -0.354 0.000 1.449 132 I CB 0.114 37.849 38.000 -0.442 0.000 1.121 132 I HN 0.586 nan 8.210 nan 0.000 0.442 133 H N -0.102 118.954 119.070 -0.023 0.000 3.012 133 H HA 0.651 5.207 4.556 -0.000 0.000 0.367 133 H C -1.369 173.948 175.328 -0.018 0.000 1.211 133 H CA -0.857 55.179 56.048 -0.021 0.000 1.139 133 H CB 2.543 32.290 29.762 -0.025 0.000 1.838 133 H HN -0.160 nan 8.280 nan 0.000 0.550 134 V N 2.631 122.622 119.914 0.128 0.000 2.409 134 V HA 0.266 4.386 4.120 -0.001 0.000 0.291 134 V C -0.475 175.642 176.094 0.038 0.000 1.020 134 V CA -0.803 61.533 62.300 0.061 0.000 0.848 134 V CB 1.631 33.475 31.823 0.036 0.000 0.990 134 V HN 0.451 nan 8.190 nan 0.000 0.430 135 V N 6.163 126.085 119.914 0.014 0.000 2.318 135 V HA 0.366 4.486 4.120 -0.001 0.000 0.271 135 V C 0.438 176.520 176.094 -0.021 0.000 1.030 135 V CA -0.601 61.686 62.300 -0.022 0.000 0.844 135 V CB 0.784 32.571 31.823 -0.060 0.000 1.015 135 V HN 0.841 nan 8.190 nan 0.000 0.460 136 K N 0.000 120.389 120.400 -0.019 0.000 2.780 136 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 136 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 136 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543