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_B DATA FIRST_RESID 32 DATA SEQUENCE DYVEQRIDLN QLLIQHPSAT YFVKASGDSX IDGGISDGDL LIVDSAITAS DATA SEQUENCE HGDIVIAAVD GEFTVKKLQL RPTVQLIPXN SAYSPITISS EDTLDVFGVV DATA SEQUENCE IHVVKA 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 0.000 176.370 176.300 0.117 0.000 2.045 32 D CA 0.000 54.044 54.000 0.073 0.000 0.868 32 D CB 0.000 40.835 40.800 0.059 0.000 0.688 33 Y N 0.231 120.528 120.300 -0.004 0.000 2.334 33 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 33 Y C -0.368 175.530 175.900 -0.005 0.000 1.130 33 Y CA -0.805 57.292 58.100 -0.004 0.000 1.163 33 Y CB 1.629 40.086 38.460 -0.005 0.000 1.207 33 Y HN 0.546 nan 8.280 nan 0.000 0.471 34 V N 4.588 124.057 119.914 -0.741 0.000 2.407 34 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 34 V C -0.934 174.649 176.094 -0.850 0.000 1.018 34 V CA -1.140 60.797 62.300 -0.604 0.000 0.842 34 V CB 1.044 32.697 31.823 -0.282 0.000 0.996 34 V HN 0.717 nan 8.190 nan 0.000 0.426 35 E N 2.482 122.307 120.200 -0.625 0.000 2.491 35 E HA 0.308 4.658 4.350 -0.000 0.000 0.250 35 E C 0.309 176.793 176.600 -0.194 0.000 1.061 35 E CA 0.178 56.369 56.400 -0.348 0.000 0.942 35 E CB 0.140 29.763 29.700 -0.129 0.000 0.957 35 E HN 1.080 nan 8.360 nan 0.000 0.480 36 Q N 3.650 123.372 119.800 -0.130 0.000 2.534 36 Q HA 0.181 4.521 4.340 -0.000 0.000 0.223 36 Q C 0.591 176.571 176.000 -0.033 0.000 1.239 36 Q CA -0.242 55.521 55.803 -0.067 0.000 0.936 36 Q CB -0.293 28.425 28.738 -0.033 0.000 1.457 36 Q HN 0.598 nan 8.270 nan 0.000 0.547 37 R N 1.673 122.150 120.500 -0.038 0.000 2.466 37 R HA -0.011 4.329 4.340 -0.000 0.000 0.280 37 R C 0.385 176.673 176.300 -0.019 0.000 0.926 37 R CA 0.250 56.335 56.100 -0.026 0.000 1.127 37 R CB 0.011 30.294 30.300 -0.029 0.000 0.871 37 R HN 0.824 nan 8.270 nan 0.000 0.421 38 I N 2.665 123.225 120.570 -0.017 0.000 2.815 38 I HA -0.143 4.027 4.170 -0.000 0.000 0.291 38 I C -0.280 175.824 176.117 -0.022 0.000 1.209 38 I CA 0.853 62.142 61.300 -0.018 0.000 1.431 38 I CB 0.402 38.389 38.000 -0.021 0.000 1.351 38 I HN 0.641 nan 8.210 nan 0.000 0.585 39 D N 6.653 127.039 120.400 -0.024 0.000 2.358 39 D HA 0.218 4.857 4.640 -0.000 0.000 0.253 39 D C 0.661 176.943 176.300 -0.030 0.000 1.288 39 D CA -0.461 53.525 54.000 -0.024 0.000 0.950 39 D CB 0.852 41.641 40.800 -0.019 0.000 1.197 39 D HN 0.531 nan 8.370 nan 0.000 0.550 40 L N 2.323 123.525 121.223 -0.036 0.000 2.042 40 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 40 L C 1.851 178.699 176.870 -0.037 0.000 1.076 40 L CA 0.855 55.666 54.840 -0.047 0.000 0.749 40 L CB -0.326 41.699 42.059 -0.056 0.000 0.893 40 L HN 0.487 nan 8.230 nan 0.000 0.432 41 N N 0.007 118.694 118.700 -0.022 0.000 2.104 41 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 41 N C 2.116 177.621 175.510 -0.008 0.000 1.024 41 N CA 1.915 54.961 53.050 -0.007 0.000 0.853 41 N CB -0.356 38.132 38.487 0.001 0.000 1.008 41 N HN 0.520 nan 8.380 nan 0.000 0.424 42 Q N 0.948 120.739 119.800 -0.015 0.000 2.172 42 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 42 Q C 2.208 178.196 176.000 -0.020 0.000 0.964 42 Q CA 0.771 56.564 55.803 -0.016 0.000 0.855 42 Q CB -0.718 28.010 28.738 -0.016 0.000 0.918 42 Q HN 0.260 nan 8.270 nan 0.000 0.444 43 L N -0.695 120.510 121.223 -0.029 0.000 2.072 43 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 43 L C 2.150 178.991 176.870 -0.048 0.000 1.079 43 L CA 1.551 56.366 54.840 -0.042 0.000 0.752 43 L CB 0.106 42.128 42.059 -0.062 0.000 0.906 43 L HN 0.456 nan 8.230 nan 0.000 0.436 44 L N -1.631 119.565 121.223 -0.045 0.000 2.609 44 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 44 L C 0.105 177.076 176.870 0.167 0.000 1.087 44 L CA -0.110 54.729 54.840 -0.002 0.000 0.874 44 L CB 0.504 42.489 42.059 -0.123 0.000 1.114 44 L HN -0.037 nan 8.230 nan 0.000 0.488 45 I N -0.291 120.317 120.570 0.064 0.000 2.389 45 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 45 I C 0.346 176.443 176.117 -0.034 0.000 0.999 45 I CA -0.315 61.008 61.300 0.038 0.000 1.129 45 I CB 2.048 40.070 38.000 0.037 0.000 1.288 45 I HN -0.039 nan 8.210 nan 0.000 0.444 46 Q N 2.616 122.348 119.800 -0.114 0.000 2.165 46 Q HA 0.064 4.404 4.340 -0.000 0.000 0.197 46 Q C -0.071 175.671 176.000 -0.429 0.000 0.952 46 Q CA 1.310 56.920 55.803 -0.321 0.000 0.848 46 Q CB 0.180 28.610 28.738 -0.514 0.000 0.931 46 Q HN 0.584 nan 8.270 nan 0.000 0.470 47 H N 0.417 119.500 119.070 0.021 0.000 2.439 47 H HA 0.172 4.728 4.556 -0.000 0.000 0.239 47 H C -1.791 173.556 175.328 0.032 0.000 1.432 47 H CA -1.915 54.148 56.048 0.024 0.000 1.373 47 H CB 0.759 30.533 29.762 0.021 0.000 1.463 47 H HN 0.081 nan 8.280 nan 0.000 0.530 48 P HA -0.260 nan 4.420 nan 0.000 0.218 48 P C 1.058 178.418 177.300 0.099 0.000 1.152 48 P CA 1.567 64.716 63.100 0.082 0.000 0.857 48 P CB 0.359 32.093 31.700 0.055 0.000 0.787 49 S N -0.964 114.799 115.700 0.105 0.000 2.527 49 S HA 0.281 4.751 4.470 -0.000 0.000 0.222 49 S C 1.753 176.418 174.600 0.109 0.000 0.985 49 S CA 0.545 58.802 58.200 0.095 0.000 0.921 49 S CB -0.276 62.970 63.200 0.077 0.000 0.772 49 S HN 0.245 nan 8.310 nan 0.000 0.529 50 A N 0.875 123.773 122.820 0.130 0.000 2.610 50 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 50 A C 0.216 177.892 177.584 0.153 0.000 1.116 50 A CA -0.407 51.711 52.037 0.135 0.000 0.963 50 A CB 0.385 19.429 19.000 0.073 0.000 1.220 50 A HN 0.255 nan 8.150 nan 0.000 0.530 51 T N 0.607 115.249 114.554 0.147 0.000 2.841 51 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 51 T C -0.845 173.933 174.700 0.129 0.000 1.000 51 T CA -0.223 61.915 62.100 0.063 0.000 0.977 51 T CB 0.990 69.893 68.868 0.059 0.000 0.979 51 T HN 0.467 nan 8.240 nan 0.000 0.446 52 Y N 0.583 120.930 120.300 0.079 0.000 2.689 52 Y HA 0.834 5.384 4.550 -0.000 0.000 0.333 52 Y C -1.418 174.557 175.900 0.125 0.000 1.190 52 Y CA -2.466 55.680 58.100 0.076 0.000 1.063 52 Y CB 0.997 39.453 38.460 -0.006 0.000 1.294 52 Y HN 0.641 nan 8.280 nan 0.000 0.466 53 F N 0.520 120.554 119.950 0.140 0.000 2.495 53 F HA 0.878 5.405 4.527 -0.000 0.000 0.327 53 F C -1.946 173.927 175.800 0.121 0.000 1.103 53 F CA -1.319 56.715 58.000 0.056 0.000 0.949 53 F CB 1.678 40.696 39.000 0.030 0.000 1.142 53 F HN 0.445 nan 8.300 nan 0.000 0.457 54 V N 3.985 123.902 119.914 0.005 0.000 2.769 54 V HA 0.411 4.531 4.120 -0.000 0.000 0.312 54 V C -0.715 175.406 176.094 0.045 0.000 1.061 54 V CA -1.125 61.118 62.300 -0.095 0.000 0.931 54 V CB 2.037 33.861 31.823 0.002 0.000 1.010 54 V HN 0.865 nan 8.190 nan 0.000 0.433 55 K N 2.896 123.292 120.400 -0.005 0.000 2.211 55 K HA 0.724 5.044 4.320 -0.000 0.000 0.275 55 K C 0.036 176.657 176.600 0.035 0.000 1.024 55 K CA -0.342 55.998 56.287 0.087 0.000 0.887 55 K CB 1.336 33.891 32.500 0.092 0.000 1.084 55 K HN 0.879 nan 8.250 nan 0.000 0.463 56 A N 2.693 125.540 122.820 0.045 0.000 2.406 56 A HA 0.283 4.602 4.320 -0.000 0.000 0.243 56 A C -0.429 177.165 177.584 0.016 0.000 1.082 56 A CA -0.081 51.969 52.037 0.022 0.000 0.786 56 A CB 0.697 19.708 19.000 0.018 0.000 1.029 56 A HN 0.642 nan 8.150 nan 0.000 0.495 57 S N -0.923 114.781 115.700 0.007 0.000 2.541 57 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 57 S C 0.253 174.855 174.600 0.004 0.000 1.112 57 S CA 0.429 58.636 58.200 0.011 0.000 0.925 57 S CB 1.324 64.534 63.200 0.016 0.000 1.067 57 S HN 2.494 nan 8.310 nan 0.000 0.479 58 G N 2.923 111.734 108.800 0.018 0.000 2.749 58 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 58 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 58 G C -0.656 174.234 174.900 -0.016 0.000 1.364 58 G CA 0.398 45.514 45.100 0.027 0.000 0.888 58 G HN 0.910 nan 8.290 nan 0.000 0.566 59 D N -1.088 119.294 120.400 -0.030 0.000 2.788 59 D HA 0.444 5.084 4.640 -0.000 0.000 0.289 59 D C 1.121 177.233 176.300 -0.314 0.000 1.340 59 D CA 0.528 54.474 54.000 -0.090 0.000 0.831 59 D CB 0.157 40.961 40.800 0.006 0.000 1.103 59 D HN 0.768 nan 8.370 nan 0.000 0.476 63 D N 2.939 123.332 120.400 -0.013 0.000 2.384 63 D HA 0.035 4.675 4.640 -0.000 0.000 0.222 63 D C 1.826 178.122 176.300 -0.006 0.000 0.976 63 D CA 1.633 55.632 54.000 -0.003 0.000 0.915 63 D CB 0.037 40.840 40.800 0.004 0.000 0.896 63 D HN 0.678 nan 8.370 nan 0.000 0.523 64 G N -1.113 107.678 108.800 -0.015 0.000 3.393 64 G HA2 0.369 4.329 3.960 -0.000 0.000 0.255 64 G HA3 0.369 4.329 3.960 -0.000 0.000 0.255 64 G C 1.195 176.090 174.900 -0.007 0.000 1.097 64 G CA 0.195 45.288 45.100 -0.012 0.000 0.780 64 G HN 0.334 nan 8.290 nan 0.000 0.540 65 G N 0.012 108.809 108.800 -0.006 0.000 2.195 65 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 65 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 65 G C 0.307 175.207 174.900 -0.001 0.000 0.984 65 G CA 0.207 45.307 45.100 -0.000 0.000 0.633 65 G HN 0.472 nan 8.290 nan 0.000 0.525 66 I N 1.698 122.262 120.570 -0.009 0.000 2.359 66 I HA 0.583 4.753 4.170 -0.000 0.000 0.294 66 I C 0.121 176.230 176.117 -0.014 0.000 0.987 66 I CA -0.505 60.790 61.300 -0.008 0.000 1.225 66 I CB 1.813 39.805 38.000 -0.013 0.000 1.366 66 I HN 0.083 nan 8.210 nan 0.000 0.466 67 S N 3.040 118.738 115.700 -0.004 0.000 2.569 67 S HA 0.200 4.670 4.470 -0.000 0.000 0.280 67 S C -0.942 173.661 174.600 0.005 0.000 1.111 67 S CA -0.774 57.425 58.200 -0.002 0.000 0.887 67 S CB 1.854 65.056 63.200 0.004 0.000 1.095 67 S HN 0.692 nan 8.310 nan 0.000 0.476 68 D N 0.529 120.933 120.400 0.007 0.000 2.570 68 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 68 D C 1.229 177.542 176.300 0.021 0.000 1.171 68 D CA 2.136 56.144 54.000 0.014 0.000 0.879 68 D CB -0.313 40.498 40.800 0.019 0.000 1.143 68 D HN 0.799 nan 8.370 nan 0.000 0.511 69 G N 3.525 112.341 108.800 0.028 0.000 2.391 69 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.204 69 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.204 69 G C 0.010 174.939 174.900 0.047 0.000 1.012 69 G CA -0.074 45.047 45.100 0.036 0.000 0.651 69 G HN 0.616 nan 8.290 nan 0.000 0.494 70 D N 1.274 121.697 120.400 0.039 0.000 2.390 70 D HA 0.408 5.047 4.640 -0.000 0.000 0.236 70 D C 1.030 177.379 176.300 0.082 0.000 1.189 70 D CA 0.295 54.321 54.000 0.043 0.000 0.887 70 D CB 0.619 41.438 40.800 0.032 0.000 1.198 70 D HN 0.381 nan 8.370 nan 0.000 0.444 71 L N 0.973 122.245 121.223 0.082 0.000 2.325 71 L HA 0.402 4.742 4.340 -0.000 0.000 0.279 71 L C -0.069 176.882 176.870 0.135 0.000 1.054 71 L CA -0.745 54.198 54.840 0.171 0.000 0.804 71 L CB 0.639 42.714 42.059 0.027 0.000 1.200 71 L HN 0.085 nan 8.230 nan 0.000 0.436 72 L N 4.235 125.564 121.223 0.176 0.000 2.333 72 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 72 L C -0.362 176.569 176.870 0.102 0.000 1.004 72 L CA -0.450 54.447 54.840 0.096 0.000 0.820 72 L CB 2.230 44.321 42.059 0.054 0.000 1.247 72 L HN 0.460 nan 8.230 nan 0.000 0.416 73 I N 3.794 124.401 120.570 0.062 0.000 2.325 73 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 73 I C -0.405 175.658 176.117 -0.091 0.000 1.019 73 I CA -0.564 60.756 61.300 0.034 0.000 1.302 73 I CB 1.468 39.529 38.000 0.103 0.000 1.401 73 I HN 0.237 nan 8.210 nan 0.000 0.485 74 V N 5.147 124.916 119.914 -0.241 0.000 2.417 74 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 74 V C -0.358 175.507 176.094 -0.381 0.000 1.024 74 V CA -0.603 61.462 62.300 -0.391 0.000 0.861 74 V CB 1.920 33.319 31.823 -0.708 0.000 0.985 74 V HN 0.590 nan 8.190 nan 0.000 0.436 75 D N 2.784 123.071 120.400 -0.189 0.000 2.392 75 D HA 0.257 4.897 4.640 -0.000 0.000 0.228 75 D C 0.960 177.240 176.300 -0.033 0.000 1.074 75 D CA -0.159 53.801 54.000 -0.067 0.000 0.838 75 D CB 1.880 42.692 40.800 0.019 0.000 1.067 75 D HN 0.594 nan 8.370 nan 0.000 0.511 76 S N 1.975 117.689 115.700 0.023 0.000 2.605 76 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 76 S C 1.310 175.923 174.600 0.023 0.000 0.958 76 S CA 0.094 58.352 58.200 0.097 0.000 0.919 76 S CB 0.437 63.792 63.200 0.258 0.000 0.780 76 S HN 0.343 nan 8.310 nan 0.000 0.507 77 A N 1.569 124.352 122.820 -0.061 0.000 2.348 77 A HA 0.526 4.846 4.320 -0.000 0.000 0.224 77 A C 0.818 178.268 177.584 -0.223 0.000 1.227 77 A CA -0.396 51.521 52.037 -0.199 0.000 0.885 77 A CB -0.317 18.423 19.000 -0.434 0.000 0.933 77 A HN 0.794 nan 8.150 nan 0.000 0.506 78 I N -2.719 117.784 120.570 -0.112 0.000 2.493 78 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 78 I C -0.880 175.218 176.117 -0.032 0.000 0.998 78 I CA -0.569 60.695 61.300 -0.060 0.000 1.137 78 I CB 1.902 39.903 38.000 0.001 0.000 1.310 78 I HN -0.173 nan 8.210 nan 0.000 0.445 79 T N 4.963 119.502 114.554 -0.025 0.000 2.780 79 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 79 T C 0.634 175.328 174.700 -0.010 0.000 0.949 79 T CA -0.223 61.866 62.100 -0.019 0.000 1.074 79 T CB 1.036 69.893 68.868 -0.018 0.000 0.910 79 T HN 0.818 nan 8.240 nan 0.000 0.501 80 A N 3.830 126.644 122.820 -0.011 0.000 2.547 80 A HA 0.453 4.773 4.320 -0.000 0.000 0.233 80 A C 0.617 178.204 177.584 0.005 0.000 1.067 80 A CA -0.059 51.974 52.037 -0.006 0.000 0.763 80 A CB 0.096 19.088 19.000 -0.013 0.000 1.007 80 A HN 0.747 nan 8.150 nan 0.000 0.506 81 S N -0.828 114.881 115.700 0.015 0.000 2.627 81 S HA 0.381 4.851 4.470 -0.000 0.000 0.283 81 S C -0.557 174.083 174.600 0.067 0.000 1.127 81 S CA -0.598 57.628 58.200 0.043 0.000 0.863 81 S CB 0.909 64.135 63.200 0.044 0.000 1.121 81 S HN 0.828 nan 8.310 nan 0.000 0.479 82 H N 0.463 119.530 119.070 -0.006 0.000 3.070 82 H HA 0.233 4.788 4.556 -0.000 0.000 0.313 82 H C 1.263 176.589 175.328 -0.003 0.000 0.997 82 H CA 2.348 58.394 56.048 -0.004 0.000 1.438 82 H CB 0.052 29.812 29.762 -0.003 0.000 1.455 82 H HN 1.019 nan 8.280 nan 0.000 0.575 83 G N 4.831 113.532 108.800 -0.164 0.000 2.279 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.223 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.223 83 G C 0.069 174.945 174.900 -0.039 0.000 1.015 83 G CA 0.197 45.261 45.100 -0.059 0.000 0.621 83 G HN 0.640 nan 8.290 nan 0.000 0.506 84 D N 0.706 121.091 120.400 -0.025 0.000 2.382 84 D HA 0.482 5.122 4.640 -0.000 0.000 0.240 84 D C 0.863 177.144 176.300 -0.031 0.000 1.146 84 D CA 0.167 54.154 54.000 -0.021 0.000 0.897 84 D CB 0.801 41.594 40.800 -0.013 0.000 1.197 84 D HN 0.362 nan 8.370 nan 0.000 0.432 85 I N 1.392 121.947 120.570 -0.024 0.000 2.359 85 I HA 0.264 4.434 4.170 -0.000 0.000 0.294 85 I C 0.096 176.208 176.117 -0.007 0.000 0.987 85 I CA -0.690 60.599 61.300 -0.019 0.000 1.225 85 I CB 1.169 39.157 38.000 -0.019 0.000 1.366 85 I HN 0.092 nan 8.210 nan 0.000 0.466 86 V N 4.926 124.846 119.914 0.011 0.000 3.130 86 V HA 0.573 4.692 4.120 -0.000 0.000 0.310 86 V C -0.636 175.511 176.094 0.087 0.000 1.158 86 V CA -0.931 61.393 62.300 0.039 0.000 1.029 86 V CB 2.451 34.295 31.823 0.034 0.000 1.057 86 V HN 0.357 nan 8.190 nan 0.000 0.436 87 I N 2.352 123.012 120.570 0.151 0.000 2.304 87 I HA 0.819 4.989 4.170 -0.000 0.000 0.291 87 I C 0.442 176.799 176.117 0.399 0.000 1.018 87 I CA -0.061 61.387 61.300 0.247 0.000 1.260 87 I CB 0.427 38.594 38.000 0.278 0.000 1.390 87 I HN 1.104 nan 8.210 nan 0.000 0.475 88 A N 5.213 128.270 122.820 0.394 0.000 2.527 88 A HA 0.961 5.281 4.320 -0.000 0.000 0.293 88 A C -0.989 176.857 177.584 0.436 0.000 1.117 88 A CA -0.670 51.604 52.037 0.395 0.000 0.723 88 A CB 1.919 21.000 19.000 0.134 0.000 1.313 88 A HN 0.735 nan 8.150 nan 0.000 0.411 89 A N 0.363 123.386 122.820 0.337 0.000 2.319 89 A HA 0.644 4.964 4.320 -0.000 0.000 0.310 89 A C -1.062 176.523 177.584 0.002 0.000 1.152 89 A CA -0.417 51.653 52.037 0.055 0.000 0.783 89 A CB 0.915 19.843 19.000 -0.119 0.000 1.184 89 A HN 1.245 nan 8.150 nan 0.000 0.474 90 V N 3.046 122.950 119.914 -0.016 0.000 2.357 90 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 90 V C -0.531 175.543 176.094 -0.033 0.000 1.018 90 V CA -0.427 61.863 62.300 -0.017 0.000 0.841 90 V CB 0.936 32.761 31.823 0.003 0.000 0.991 90 V HN 0.982 nan 8.190 nan 0.000 0.437 91 D N 4.388 124.765 120.400 -0.038 0.000 2.699 91 D HA -0.183 4.456 4.640 -0.000 0.000 0.239 91 D C 1.348 177.612 176.300 -0.059 0.000 1.136 91 D CA 1.620 55.598 54.000 -0.038 0.000 0.668 91 D CB -1.187 39.599 40.800 -0.022 0.000 1.060 91 D HN 1.386 nan 8.370 nan 0.000 0.429 92 G N -0.402 108.340 108.800 -0.095 0.000 2.189 92 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 92 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 92 G C 0.044 174.812 174.900 -0.219 0.000 0.975 92 G CA 0.710 45.717 45.100 -0.154 0.000 0.644 92 G HN 0.531 nan 8.290 nan 0.000 0.537 93 E N -0.142 119.966 120.200 -0.154 0.000 2.151 93 E HA 0.564 4.913 4.350 -0.000 0.000 0.275 93 E C -0.314 176.238 176.600 -0.080 0.000 0.936 93 E CA -0.894 55.450 56.400 -0.092 0.000 0.777 93 E CB 0.875 30.569 29.700 -0.010 0.000 1.108 93 E HN 0.178 nan 8.360 nan 0.000 0.401 94 F N 1.771 121.736 119.950 0.025 0.000 2.450 94 F HA 0.231 4.757 4.527 -0.000 0.000 0.339 94 F C 1.025 176.849 175.800 0.041 0.000 1.146 94 F CA 0.267 58.288 58.000 0.035 0.000 1.267 94 F CB 1.034 40.016 39.000 -0.031 0.000 1.178 94 F HN 0.329 nan 8.300 nan 0.000 0.585 95 T N -1.367 113.365 114.554 0.297 0.000 2.802 95 T HA 0.593 4.943 4.350 -0.000 0.000 0.311 95 T C -1.466 173.321 174.700 0.145 0.000 1.405 95 T CA -0.959 61.240 62.100 0.165 0.000 1.016 95 T CB 1.309 70.242 68.868 0.109 0.000 1.352 95 T HN 0.276 nan 8.240 nan 0.000 0.498 96 V N 2.192 122.153 119.914 0.078 0.000 2.378 96 V HA 0.717 4.837 4.120 -0.000 0.000 0.288 96 V C -0.495 175.612 176.094 0.022 0.000 1.016 96 V CA -0.539 61.794 62.300 0.055 0.000 0.840 96 V CB 1.179 33.019 31.823 0.029 0.000 0.994 96 V HN 0.774 nan 8.190 nan 0.000 0.431 97 K N 2.848 123.261 120.400 0.022 0.000 2.466 97 K HA 0.538 4.858 4.320 -0.000 0.000 0.277 97 K C -1.001 175.592 176.600 -0.013 0.000 1.039 97 K CA -1.085 55.200 56.287 -0.003 0.000 0.904 97 K CB 2.621 35.124 32.500 0.005 0.000 1.506 97 K HN 0.514 nan 8.250 nan 0.000 0.441 98 K N 1.453 121.834 120.400 -0.031 0.000 2.211 98 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 98 K C -0.646 175.912 176.600 -0.071 0.000 1.024 98 K CA -0.637 55.620 56.287 -0.050 0.000 0.887 98 K CB 0.736 33.202 32.500 -0.057 0.000 1.084 98 K HN 0.368 nan 8.250 nan 0.000 0.463 99 L N 3.757 124.929 121.223 -0.085 0.000 2.331 99 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 99 L C -0.948 175.793 176.870 -0.214 0.000 1.106 99 L CA 0.405 55.184 54.840 -0.102 0.000 0.824 99 L CB 1.140 43.161 42.059 -0.064 0.000 1.142 99 L HN 0.660 nan 8.230 nan 0.000 0.443 100 Q N 3.420 123.106 119.800 -0.190 0.000 2.325 100 Q HA 0.468 4.808 4.340 -0.000 0.000 0.270 100 Q C -0.220 175.746 176.000 -0.057 0.000 1.020 100 Q CA -0.106 55.523 55.803 -0.290 0.000 0.785 100 Q CB 1.662 30.300 28.738 -0.166 0.000 1.259 100 Q HN 0.794 nan 8.270 nan 0.000 0.452 101 L N 1.967 123.276 121.223 0.145 0.000 2.664 101 L HA 0.444 4.784 4.340 -0.000 0.000 0.233 101 L C 0.053 177.034 176.870 0.185 0.000 1.113 101 L CA 0.245 55.189 54.840 0.173 0.000 0.896 101 L CB 0.394 42.555 42.059 0.170 0.000 1.163 101 L HN 0.379 nan 8.230 nan 0.000 0.497 102 R N -0.022 120.652 120.500 0.291 0.000 2.651 102 R HA 0.272 4.612 4.340 -0.000 0.000 0.278 102 R C -1.968 174.439 176.300 0.178 0.000 1.010 102 R CA -1.360 54.826 56.100 0.144 0.000 0.896 102 R CB 1.639 31.939 30.300 -0.001 0.000 1.211 102 R HN -0.313 nan 8.270 nan 0.000 0.456 103 P HA -0.099 nan 4.420 nan 0.000 0.225 103 P C 0.015 177.341 177.300 0.043 0.000 1.156 103 P CA 1.122 64.250 63.100 0.047 0.000 0.787 103 P CB 0.410 32.130 31.700 0.033 0.000 0.802 104 T N -3.470 111.113 114.554 0.049 0.000 2.901 104 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 104 T C -0.388 174.333 174.700 0.035 0.000 1.084 104 T CA -0.846 61.274 62.100 0.034 0.000 1.008 104 T CB 1.716 70.598 68.868 0.022 0.000 1.170 104 T HN -0.257 nan 8.240 nan 0.000 0.509 105 V N 2.672 122.599 119.914 0.022 0.000 2.415 105 V HA 0.314 4.434 4.120 -0.000 0.000 0.267 105 V C 0.147 176.242 176.094 0.002 0.000 1.042 105 V CA 0.241 62.548 62.300 0.012 0.000 1.000 105 V CB -0.125 31.701 31.823 0.005 0.000 1.015 105 V HN 0.822 nan 8.190 nan 0.000 0.478 106 Q N 4.337 124.132 119.800 -0.009 0.000 2.615 106 Q HA 0.649 4.989 4.340 -0.000 0.000 0.298 106 Q C -1.427 174.560 176.000 -0.022 0.000 1.023 106 Q CA -0.991 54.805 55.803 -0.011 0.000 0.768 106 Q CB 3.122 31.855 28.738 -0.007 0.000 1.500 106 Q HN 0.486 nan 8.270 nan 0.000 0.441 107 L N 2.825 124.042 121.223 -0.010 0.000 2.377 107 L HA 0.542 4.882 4.340 -0.000 0.000 0.270 107 L C -0.676 176.192 176.870 -0.003 0.000 0.991 107 L CA -0.579 54.256 54.840 -0.009 0.000 0.851 107 L CB 1.093 43.157 42.059 0.008 0.000 1.218 107 L HN 0.552 nan 8.230 nan 0.000 0.420 108 I N 1.975 122.535 120.570 -0.017 0.000 2.460 108 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 108 I C -2.361 173.748 176.117 -0.013 0.000 0.989 108 I CA -2.111 59.185 61.300 -0.007 0.000 1.173 108 I CB 1.870 39.860 38.000 -0.015 0.000 1.338 108 I HN 0.265 nan 8.210 nan 0.000 0.456 112 S N 2.018 117.783 115.700 0.108 0.000 2.423 112 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 112 S C 1.766 176.426 174.600 0.099 0.000 1.028 112 S CA 1.361 59.614 58.200 0.088 0.000 1.000 112 S CB -0.216 63.018 63.200 0.057 0.000 0.797 112 S HN 0.649 nan 8.310 nan 0.000 0.487 113 A N -0.083 122.820 122.820 0.138 0.000 2.066 113 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 113 A C 0.559 178.126 177.584 -0.029 0.000 1.157 113 A CA 0.293 52.356 52.037 0.044 0.000 0.670 113 A CB -0.461 18.545 19.000 0.010 0.000 0.804 113 A HN 0.557 nan 8.150 nan 0.000 0.453 114 Y N -0.277 120.027 120.300 0.008 0.000 2.354 114 Y HA 0.523 5.073 4.550 -0.000 0.000 0.322 114 Y C 0.721 176.625 175.900 0.007 0.000 1.253 114 Y CA -0.656 57.449 58.100 0.009 0.000 1.272 114 Y CB 1.120 39.586 38.460 0.010 0.000 1.255 114 Y HN -0.007 nan 8.280 nan 0.000 0.500 115 S N 2.261 118.045 115.700 0.141 0.000 2.537 115 S HA 0.539 5.008 4.470 -0.000 0.000 0.301 115 S C -2.467 172.185 174.600 0.086 0.000 1.092 115 S CA -1.340 56.909 58.200 0.082 0.000 1.048 115 S CB 1.446 64.668 63.200 0.037 0.000 1.053 115 S HN 0.373 nan 8.310 nan 0.000 0.501 116 P HA 0.270 nan 4.420 nan 0.000 0.271 116 P C -0.975 176.347 177.300 0.037 0.000 1.238 116 P CA -0.091 63.034 63.100 0.042 0.000 0.794 116 P CB 0.387 32.103 31.700 0.028 0.000 0.959 117 I N 0.611 121.198 120.570 0.028 0.000 2.439 117 I HA 0.160 4.330 4.170 -0.000 0.000 0.283 117 I C -0.198 175.927 176.117 0.013 0.000 1.023 117 I CA -0.370 60.944 61.300 0.023 0.000 1.100 117 I CB 1.667 39.684 38.000 0.028 0.000 1.238 117 I HN 0.204 nan 8.210 nan 0.000 0.445 118 T N 6.288 120.849 114.554 0.011 0.000 2.889 118 T HA 0.397 4.747 4.350 -0.000 0.000 0.291 118 T C 0.275 174.977 174.700 0.003 0.000 0.995 118 T CA -0.323 61.782 62.100 0.007 0.000 1.092 118 T CB 1.296 70.168 68.868 0.008 0.000 0.954 118 T HN 0.192 nan 8.240 nan 0.000 0.506 119 I N 3.220 123.790 120.570 0.000 0.000 2.317 119 I HA 0.241 4.410 4.170 -0.000 0.000 0.286 119 I C 0.844 176.958 176.117 -0.004 0.000 1.119 119 I CA -0.240 61.058 61.300 -0.004 0.000 1.228 119 I CB -0.647 37.347 38.000 -0.009 0.000 1.476 119 I HN 0.520 nan 8.210 nan 0.000 0.514 120 S N 2.410 118.108 115.700 -0.003 0.000 2.624 120 S HA 0.147 4.616 4.470 -0.000 0.000 0.263 120 S C 1.600 176.196 174.600 -0.006 0.000 1.287 120 S CA -0.283 57.916 58.200 -0.003 0.000 0.990 120 S CB 1.138 64.337 63.200 -0.001 0.000 0.950 120 S HN 0.714 nan 8.310 nan 0.000 0.561 121 S N 1.266 116.963 115.700 -0.005 0.000 2.402 121 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 121 S C 0.996 175.592 174.600 -0.008 0.000 1.030 121 S CA 1.479 59.675 58.200 -0.007 0.000 1.003 121 S CB -0.594 62.603 63.200 -0.005 0.000 0.813 121 S HN 0.753 nan 8.310 nan 0.000 0.477 122 E N 1.650 121.846 120.200 -0.007 0.000 2.494 122 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 122 E C -0.239 176.356 176.600 -0.009 0.000 1.074 122 E CA 0.191 56.587 56.400 -0.007 0.000 0.867 122 E CB -0.163 29.534 29.700 -0.005 0.000 0.924 122 E HN 0.604 nan 8.360 nan 0.000 0.502 123 D N 0.545 120.939 120.400 -0.010 0.000 2.340 123 D HA 0.286 4.925 4.640 -0.000 0.000 0.240 123 D C -0.409 175.880 176.300 -0.017 0.000 1.001 123 D CA -0.471 53.522 54.000 -0.012 0.000 0.888 123 D CB 2.084 42.879 40.800 -0.009 0.000 1.310 123 D HN -0.046 nan 8.370 nan 0.000 0.474 124 T N -0.604 113.937 114.554 -0.022 0.000 2.807 124 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 124 T C -0.404 174.274 174.700 -0.037 0.000 0.993 124 T CA -0.841 61.241 62.100 -0.030 0.000 0.970 124 T CB 1.565 70.415 68.868 -0.031 0.000 0.950 124 T HN 0.143 nan 8.240 nan 0.000 0.441 125 L N 1.994 123.188 121.223 -0.048 0.000 2.341 125 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 125 L C -1.208 175.596 176.870 -0.111 0.000 1.005 125 L CA -0.258 54.546 54.840 -0.060 0.000 0.818 125 L CB 1.660 43.690 42.059 -0.049 0.000 1.259 125 L HN 0.732 nan 8.230 nan 0.000 0.418 126 D N 3.803 124.108 120.400 -0.159 0.000 2.620 126 D HA 0.331 4.970 4.640 -0.000 0.000 0.252 126 D C -1.375 174.583 176.300 -0.570 0.000 1.207 126 D CA -0.152 53.616 54.000 -0.386 0.000 0.884 126 D CB 2.448 43.010 40.800 -0.396 0.000 1.262 126 D HN 0.310 nan 8.370 nan 0.000 0.552 127 V N 5.026 124.633 119.914 -0.512 0.000 2.383 127 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 127 V C 0.527 176.355 176.094 -0.443 0.000 1.036 127 V CA -0.295 61.808 62.300 -0.327 0.000 0.889 127 V CB 0.909 32.649 31.823 -0.139 0.000 0.985 127 V HN 0.455 nan 8.190 nan 0.000 0.459 128 F N 2.756 122.783 119.950 0.129 0.000 2.695 128 F HA 0.609 5.136 4.527 -0.000 0.000 0.303 128 F C 1.264 177.175 175.800 0.185 0.000 1.091 128 F CA 0.304 58.406 58.000 0.170 0.000 1.300 128 F CB 0.525 39.670 39.000 0.241 0.000 1.071 128 F HN 0.667 nan 8.300 nan 0.000 0.578 129 G N -0.340 108.590 108.800 0.217 0.000 2.352 129 G HA2 0.324 4.284 3.960 -0.000 0.000 0.305 129 G HA3 0.324 4.284 3.960 -0.000 0.000 0.305 129 G C -1.991 172.937 174.900 0.046 0.000 1.537 129 G CA -1.086 44.083 45.100 0.115 0.000 0.959 129 G HN -0.197 nan 8.290 nan 0.000 0.668 130 V N 0.829 120.739 119.914 -0.007 0.000 2.407 130 V HA 0.428 4.547 4.120 -0.000 0.000 0.278 130 V C 0.836 176.893 176.094 -0.062 0.000 1.037 130 V CA -0.684 61.600 62.300 -0.025 0.000 0.900 130 V CB 1.496 33.303 31.823 -0.028 0.000 0.983 130 V HN 0.713 nan 8.190 nan 0.000 0.459 131 V N 7.065 126.947 119.914 -0.054 0.000 2.450 131 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 131 V C 1.270 177.296 176.094 -0.113 0.000 1.019 131 V CA 0.557 62.813 62.300 -0.073 0.000 1.062 131 V CB 0.471 32.272 31.823 -0.037 0.000 0.979 131 V HN 0.872 nan 8.190 nan 0.000 0.477 132 I N 1.677 122.134 120.570 -0.188 0.000 3.035 132 I HA 0.318 4.488 4.170 -0.000 0.000 0.271 132 I C 0.678 176.435 176.117 -0.599 0.000 1.190 132 I CA 0.464 61.539 61.300 -0.375 0.000 1.472 132 I CB 0.053 37.784 38.000 -0.449 0.000 1.116 132 I HN 0.591 nan 8.210 nan 0.000 0.443 133 H N -0.204 118.857 119.070 -0.015 0.000 3.012 133 H HA 0.670 5.226 4.556 -0.000 0.000 0.367 133 H C -1.360 173.962 175.328 -0.009 0.000 1.211 133 H CA -0.881 55.159 56.048 -0.013 0.000 1.139 133 H CB 2.454 32.205 29.762 -0.018 0.000 1.838 133 H HN -0.170 nan 8.280 nan 0.000 0.550 134 V N 2.663 122.654 119.914 0.128 0.000 2.448 134 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 134 V C -0.551 175.571 176.094 0.048 0.000 1.025 134 V CA -0.796 61.544 62.300 0.067 0.000 0.859 134 V CB 1.678 33.526 31.823 0.041 0.000 0.988 134 V HN 0.465 nan 8.190 nan 0.000 0.431 135 V N 5.835 125.765 119.914 0.027 0.000 2.313 135 V HA 0.399 4.519 4.120 -0.000 0.000 0.278 135 V C 0.287 176.376 176.094 -0.009 0.000 1.017 135 V CA -0.818 61.478 62.300 -0.007 0.000 0.823 135 V CB 0.980 32.777 31.823 -0.042 0.000 1.010 135 V HN 0.858 nan 8.190 nan 0.000 0.443 136 K N 3.381 123.776 120.400 -0.009 0.000 2.109 136 K HA 0.917 5.237 4.320 -0.000 0.000 0.243 136 K C -0.082 176.509 176.600 -0.016 0.000 1.006 136 K CA -0.515 55.768 56.287 -0.007 0.000 0.917 136 K CB 1.859 34.358 32.500 -0.002 0.000 1.081 136 K HN 0.667 nan 8.250 nan 0.000 0.468 137 A N 0.000 122.813 122.820 -0.012 0.000 2.254 137 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 137 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 137 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 137 A HN 0.000 nan 8.150 nan 0.000 0.486