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 3kjj_1_K DATA FIRST_RESID -1 DATA SEQUENCE HHXDIRYFGT TPRYSEAVGA NGLIFLSGXV PENGETAAEQ TADVLAQIDR DATA SEQUENCE WLAECGSDKA HVLDAVIYLR DXGDYAEXNG VWDAWVAAGR TPARACVEAR DATA SEQUENCE LARPEWRVEI KITAVKRDA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.337 175.328 0.014 0.000 0.993 -1 H CA 0.000 56.056 56.048 0.013 0.000 1.023 -1 H CB 0.000 29.769 29.762 0.012 0.000 1.292 3 I N 1.914 122.455 120.570 -0.049 0.000 2.392 3 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 3 I C 0.407 176.377 176.117 -0.246 0.000 0.985 3 I CA -0.643 60.548 61.300 -0.182 0.000 1.221 3 I CB 1.846 39.671 38.000 -0.293 0.000 1.366 3 I HN 0.021 nan 8.210 nan 0.000 0.467 4 R N 5.090 125.402 120.500 -0.313 0.000 2.480 4 R HA 0.475 4.815 4.340 -0.000 0.000 0.306 4 R C -1.786 174.198 176.300 -0.526 0.000 0.958 4 R CA -0.595 55.303 56.100 -0.336 0.000 0.861 4 R CB 1.191 31.355 30.300 -0.227 0.000 1.171 4 R HN 0.451 nan 8.270 nan 0.000 0.445 5 Y N 3.980 124.080 120.300 -0.333 0.000 2.342 5 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 5 Y C -0.519 175.135 175.900 -0.410 0.000 1.067 5 Y CA -0.378 57.596 58.100 -0.211 0.000 1.128 5 Y CB 1.280 39.676 38.460 -0.107 0.000 1.200 5 Y HN 0.390 nan 8.280 nan 0.000 0.464 6 F N 0.024 120.053 119.950 0.132 0.000 2.529 6 F HA 0.538 5.065 4.527 -0.000 0.000 0.320 6 F C 0.695 176.456 175.800 -0.067 0.000 1.118 6 F CA -1.380 56.680 58.000 0.101 0.000 0.915 6 F CB 2.172 41.258 39.000 0.143 0.000 1.161 6 F HN 0.694 nan 8.300 nan 0.000 0.445 7 G N 1.873 110.791 108.800 0.197 0.000 2.371 7 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.299 7 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.299 7 G C -0.137 174.735 174.900 -0.047 0.000 1.014 7 G CA 0.080 45.218 45.100 0.063 0.000 1.097 7 G HN 0.680 nan 8.290 nan 0.000 0.512 8 T N 0.977 115.525 114.554 -0.010 0.000 2.814 8 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 8 T C 0.987 175.600 174.700 -0.145 0.000 0.956 8 T CA 0.626 62.682 62.100 -0.073 0.000 1.123 8 T CB 1.284 70.115 68.868 -0.063 0.000 0.902 8 T HN 0.979 nan 8.240 nan 0.000 0.528 9 T N 0.800 115.192 114.554 -0.270 0.000 2.927 9 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 9 T C -1.909 172.648 174.700 -0.239 0.000 1.040 9 T CA -2.107 59.813 62.100 -0.301 0.000 1.010 9 T CB 1.137 69.683 68.868 -0.537 0.000 1.177 9 T HN 0.124 nan 8.240 nan 0.000 0.546 10 P HA 0.046 nan 4.420 nan 0.000 0.221 10 P C 1.313 178.555 177.300 -0.096 0.000 1.145 10 P CA 0.816 63.847 63.100 -0.114 0.000 0.795 10 P CB 0.156 31.809 31.700 -0.078 0.000 0.775 11 R N -1.794 118.627 120.500 -0.130 0.000 2.195 11 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 11 R C -0.009 176.351 176.300 0.100 0.000 0.990 11 R CA 0.378 56.481 56.100 0.006 0.000 1.048 11 R CB 0.499 30.874 30.300 0.125 0.000 0.997 11 R HN 0.210 nan 8.270 nan 0.000 0.502 12 Y N -3.652 116.643 120.300 -0.008 0.000 2.677 12 Y HA 0.566 5.115 4.550 -0.000 0.000 0.334 12 Y C -1.507 174.384 175.900 -0.015 0.000 1.196 12 Y CA -1.393 56.703 58.100 -0.006 0.000 1.059 12 Y CB 0.967 39.422 38.460 -0.009 0.000 1.315 12 Y HN -0.294 nan 8.280 nan 0.000 0.455 13 S N 1.851 117.672 115.700 0.200 0.000 2.475 13 S HA 0.235 4.705 4.470 -0.000 0.000 0.298 13 S C 0.472 175.144 174.600 0.121 0.000 1.119 13 S CA -0.804 57.465 58.200 0.117 0.000 1.085 13 S CB 1.511 64.833 63.200 0.203 0.000 1.028 13 S HN 0.726 nan 8.310 nan 0.000 0.489 14 E N 1.411 121.536 120.200 -0.125 0.000 2.118 14 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 14 E C 0.613 176.982 176.600 -0.385 0.000 0.992 14 E CA 0.789 56.903 56.400 -0.476 0.000 0.804 14 E CB 0.050 28.850 29.700 -1.500 0.000 0.741 14 E HN 0.652 nan 8.360 nan 0.000 0.458 15 A N -0.050 122.662 122.820 -0.179 0.000 2.549 15 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 15 A C -1.087 176.675 177.584 0.296 0.000 1.061 15 A CA -0.612 51.438 52.037 0.022 0.000 0.690 15 A CB 2.011 20.931 19.000 -0.133 0.000 1.287 15 A HN -0.074 nan 8.150 nan 0.000 0.402 16 V N 0.727 120.788 119.914 0.245 0.000 2.638 16 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 16 V C 0.390 176.624 176.094 0.233 0.000 1.052 16 V CA -0.013 62.398 62.300 0.185 0.000 0.885 16 V CB 2.047 33.890 31.823 0.034 0.000 0.999 16 V HN 1.451 nan 8.190 nan 0.000 0.424 17 G N 2.532 111.460 108.800 0.214 0.000 2.590 17 G HA2 0.835 4.795 3.960 -0.000 0.000 0.310 17 G HA3 0.835 4.795 3.960 -0.000 0.000 0.310 17 G C -0.963 173.995 174.900 0.097 0.000 1.347 17 G CA -0.264 44.967 45.100 0.218 0.000 0.963 17 G HN 1.222 nan 8.290 nan 0.000 0.494 18 A N 2.343 125.234 122.820 0.117 0.000 2.488 18 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 18 A C 0.207 177.844 177.584 0.089 0.000 1.045 18 A CA -0.671 51.407 52.037 0.068 0.000 0.703 18 A CB 1.152 20.171 19.000 0.030 0.000 1.271 18 A HN 1.539 nan 8.150 nan 0.000 0.400 19 N N 0.622 119.358 118.700 0.061 0.000 2.699 19 N HA -0.150 4.590 4.740 -0.000 0.000 0.256 19 N C 1.217 176.762 175.510 0.058 0.000 0.993 19 N CA 2.729 55.812 53.050 0.054 0.000 0.759 19 N CB -0.883 37.634 38.487 0.051 0.000 0.906 19 N HN 2.461 nan 8.380 nan 0.000 0.541 20 G N -2.282 106.551 108.800 0.055 0.000 2.253 20 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 20 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 20 G C -0.014 174.906 174.900 0.034 0.000 0.998 20 G CA 0.450 45.573 45.100 0.040 0.000 0.621 20 G HN 0.483 nan 8.290 nan 0.000 0.524 21 L N 0.904 122.164 121.223 0.062 0.000 2.399 21 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 21 L C 0.487 177.383 176.870 0.043 0.000 1.114 21 L CA -0.390 54.466 54.840 0.027 0.000 0.804 21 L CB 1.464 43.597 42.059 0.124 0.000 1.146 21 L HN 0.226 nan 8.230 nan 0.000 0.451 22 I N 2.755 123.245 120.570 -0.133 0.000 2.500 22 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 22 I C -1.257 174.728 176.117 -0.219 0.000 1.063 22 I CA -0.239 61.024 61.300 -0.061 0.000 1.062 22 I CB 1.297 39.249 38.000 -0.080 0.000 1.223 22 I HN 0.293 nan 8.210 nan 0.000 0.435 23 F N 6.434 126.390 119.950 0.010 0.000 2.402 23 F HA 0.519 5.046 4.527 0.000 0.000 0.355 23 F C 0.002 175.804 175.800 0.002 0.000 1.123 23 F CA -0.642 57.367 58.000 0.015 0.000 1.021 23 F CB 1.181 40.193 39.000 0.021 0.000 1.160 23 F HN 0.109 nan 8.300 nan 0.000 0.451 24 L N 2.118 123.409 121.223 0.113 0.000 2.379 24 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 24 L C 0.513 177.407 176.870 0.041 0.000 1.084 24 L CA -0.731 54.136 54.840 0.044 0.000 0.802 24 L CB 1.454 43.530 42.059 0.029 0.000 1.175 24 L HN 0.528 nan 8.230 nan 0.000 0.448 25 S N 0.475 116.156 115.700 -0.032 0.000 2.584 25 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 25 S C 0.609 175.166 174.600 -0.072 0.000 1.346 25 S CA -0.253 57.904 58.200 -0.072 0.000 1.018 25 S CB 1.212 64.302 63.200 -0.184 0.000 0.899 25 S HN 0.785 nan 8.310 nan 0.000 0.542 29 P HA 0.416 nan 4.420 nan 0.000 0.276 29 P C 0.010 177.173 177.300 -0.229 0.000 1.235 29 P CA 0.045 62.950 63.100 -0.325 0.000 0.772 29 P CB 0.529 32.119 31.700 -0.183 0.000 0.871 30 E N 1.274 121.424 120.200 -0.084 0.000 2.526 30 E HA 0.164 4.514 4.350 -0.000 0.000 0.208 30 E C -0.080 176.546 176.600 0.044 0.000 0.997 30 E CA -0.185 56.225 56.400 0.018 0.000 0.961 30 E CB 0.232 29.949 29.700 0.029 0.000 1.030 30 E HN 0.337 nan 8.360 nan 0.000 0.483 31 N N 0.617 119.330 118.700 0.022 0.000 2.416 31 N HA 0.442 5.182 4.740 -0.000 0.000 0.276 31 N C -0.438 175.091 175.510 0.030 0.000 1.261 31 N CA 0.180 53.249 53.050 0.031 0.000 0.790 31 N CB 2.161 40.658 38.487 0.017 0.000 1.554 31 N HN 0.194 nan 8.380 nan 0.000 0.481 32 G N 0.362 109.185 108.800 0.038 0.000 2.692 32 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 32 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 32 G C 0.054 174.987 174.900 0.054 0.000 1.243 32 G CA -0.061 45.060 45.100 0.036 0.000 0.782 32 G HN 0.702 nan 8.290 nan 0.000 0.625 33 E N -0.804 119.424 120.200 0.048 0.000 2.256 33 E HA 0.157 4.507 4.350 -0.000 0.000 0.198 33 E C 1.789 178.420 176.600 0.051 0.000 0.908 33 E CA 0.874 57.307 56.400 0.055 0.000 0.915 33 E CB 0.293 30.019 29.700 0.043 0.000 0.890 33 E HN 0.969 nan 8.360 nan 0.000 0.484 34 T N -2.101 112.477 114.554 0.039 0.000 2.882 34 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 34 T C 1.237 175.959 174.700 0.036 0.000 1.014 34 T CA -0.044 62.077 62.100 0.036 0.000 1.049 34 T CB 1.692 70.577 68.868 0.028 0.000 1.001 34 T HN 0.092 nan 8.240 nan 0.000 0.525 35 A N 1.820 124.662 122.820 0.036 0.000 1.917 35 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 35 A C 2.647 180.243 177.584 0.021 0.000 1.182 35 A CA 2.239 54.296 52.037 0.033 0.000 0.633 35 A CB -1.579 17.442 19.000 0.036 0.000 0.819 35 A HN 1.315 nan 8.150 nan 0.000 0.448 36 A N -0.423 122.409 122.820 0.019 0.000 1.898 36 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 36 A C 1.926 179.515 177.584 0.008 0.000 1.181 36 A CA 1.625 53.671 52.037 0.015 0.000 0.620 36 A CB -0.501 18.509 19.000 0.016 0.000 0.819 36 A HN 0.649 nan 8.150 nan 0.000 0.442 37 E N -0.358 119.849 120.200 0.011 0.000 2.072 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 37 E C 2.310 178.907 176.600 -0.003 0.000 0.985 37 E CA 1.302 57.706 56.400 0.007 0.000 0.801 37 E CB -0.184 29.525 29.700 0.016 0.000 0.750 37 E HN 0.706 nan 8.360 nan 0.000 0.452 38 Q N 0.047 119.848 119.800 0.001 0.000 2.083 38 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 38 Q C 2.245 178.218 176.000 -0.045 0.000 0.969 38 Q CA 1.529 57.323 55.803 -0.015 0.000 0.838 38 Q CB -0.044 28.699 28.738 0.008 0.000 0.900 38 Q HN 0.247 nan 8.270 nan 0.000 0.436 39 T N 1.243 115.776 114.554 -0.035 0.000 2.788 39 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 39 T C 1.964 176.603 174.700 -0.101 0.000 1.044 39 T CA 1.224 63.291 62.100 -0.056 0.000 1.139 39 T CB -0.261 68.598 68.868 -0.015 0.000 0.867 39 T HN 0.375 nan 8.240 nan 0.000 0.454 40 A N 1.717 124.495 122.820 -0.071 0.000 1.877 40 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 40 A C 2.107 179.631 177.584 -0.101 0.000 1.186 40 A CA 2.120 54.106 52.037 -0.084 0.000 0.620 40 A CB -0.945 18.035 19.000 -0.033 0.000 0.822 40 A HN 0.533 nan 8.150 nan 0.000 0.443 41 D N -0.728 119.628 120.400 -0.073 0.000 2.117 41 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 41 D C 1.764 178.008 176.300 -0.093 0.000 0.987 41 D CA 1.585 55.545 54.000 -0.066 0.000 0.829 41 D CB -0.070 40.701 40.800 -0.048 0.000 0.961 41 D HN 0.130 nan 8.370 nan 0.000 0.460 42 V N 0.385 120.226 119.914 -0.122 0.000 2.295 42 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 42 V C 2.577 178.558 176.094 -0.189 0.000 1.049 42 V CA 1.310 63.527 62.300 -0.139 0.000 1.024 42 V CB -0.490 31.247 31.823 -0.143 0.000 0.648 42 V HN 0.338 nan 8.190 nan 0.000 0.447 43 L N -0.003 121.028 121.223 -0.320 0.000 2.131 43 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 43 L C 2.704 179.385 176.870 -0.314 0.000 1.092 43 L CA 1.421 55.890 54.840 -0.618 0.000 0.759 43 L CB -0.803 40.569 42.059 -1.146 0.000 0.903 43 L HN 0.366 nan 8.230 nan 0.000 0.435 44 A N -0.244 122.482 122.820 -0.156 0.000 1.902 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 44 A C 2.237 179.811 177.584 -0.016 0.000 1.181 44 A CA 1.527 53.542 52.037 -0.037 0.000 0.623 44 A CB -0.446 18.535 19.000 -0.032 0.000 0.818 44 A HN 0.464 nan 8.150 nan 0.000 0.443 45 Q N -0.517 119.274 119.800 -0.014 0.000 2.061 45 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 45 Q C 2.049 178.134 176.000 0.142 0.000 0.984 45 Q CA 1.717 57.558 55.803 0.063 0.000 0.846 45 Q CB -0.411 28.394 28.738 0.112 0.000 0.902 45 Q HN 0.729 nan 8.270 nan 0.000 0.421 46 I N 1.190 121.819 120.570 0.097 0.000 2.163 46 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 46 I C 1.736 177.967 176.117 0.191 0.000 1.085 46 I CA 1.240 62.631 61.300 0.151 0.000 1.347 46 I CB -0.294 37.743 38.000 0.062 0.000 1.044 46 I HN 0.172 nan 8.210 nan 0.000 0.408 47 D N 0.522 121.034 120.400 0.187 0.000 2.104 47 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 47 D C 2.353 178.681 176.300 0.047 0.000 0.994 47 D CA 1.244 55.349 54.000 0.176 0.000 0.830 47 D CB -0.281 40.645 40.800 0.209 0.000 0.959 47 D HN 0.285 nan 8.370 nan 0.000 0.452 48 R N -0.567 119.910 120.500 -0.039 0.000 2.073 48 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 48 R C 2.440 178.572 176.300 -0.279 0.000 1.134 48 R CA 1.335 57.306 56.100 -0.215 0.000 0.952 48 R CB -0.307 29.779 30.300 -0.356 0.000 0.850 48 R HN 0.312 nan 8.270 nan 0.000 0.433 49 W N 0.616 121.914 121.300 -0.004 0.000 2.409 49 W HA -0.023 4.637 4.660 -0.000 0.000 0.299 49 W C 1.954 178.408 176.519 -0.108 0.000 1.203 49 W CA 0.269 57.587 57.345 -0.045 0.000 1.298 49 W CB -0.223 29.223 29.460 -0.023 0.000 1.127 49 W HN 0.022 nan 8.180 nan 0.000 0.528 50 L N 0.062 121.370 121.223 0.141 0.000 2.012 50 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 50 L C 2.663 179.522 176.870 -0.019 0.000 1.073 50 L CA 1.458 56.324 54.840 0.043 0.000 0.748 50 L CB -1.328 40.778 42.059 0.078 0.000 0.891 50 L HN 0.022 nan 8.230 nan 0.000 0.431 51 A N -0.104 122.705 122.820 -0.018 0.000 1.908 51 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 51 A C 2.165 179.721 177.584 -0.047 0.000 1.181 51 A CA 1.968 53.980 52.037 -0.042 0.000 0.627 51 A CB -0.537 18.434 19.000 -0.048 0.000 0.818 51 A HN 0.398 nan 8.150 nan 0.000 0.445 52 E N -0.420 119.749 120.200 -0.052 0.000 2.160 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 52 E C 1.358 177.939 176.600 -0.032 0.000 0.991 52 E CA 1.660 58.059 56.400 -0.001 0.000 0.810 52 E CB -0.453 29.281 29.700 0.056 0.000 0.742 52 E HN 0.627 nan 8.360 nan 0.000 0.466 53 C N -0.224 118.935 119.300 -0.234 0.000 2.625 53 C HA 0.527 4.987 4.460 -0.000 0.000 0.285 53 C C 1.256 176.182 174.990 -0.107 0.000 1.279 53 C CA -0.017 58.770 59.018 -0.384 0.000 1.698 53 C CB -1.052 26.283 27.740 -0.675 0.000 1.821 53 C HN 0.567 nan 8.230 nan 0.000 0.600 54 G N 1.587 110.353 108.800 -0.057 0.000 2.272 54 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.280 54 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.280 54 G C -0.039 174.803 174.900 -0.097 0.000 1.067 54 G CA 0.593 45.662 45.100 -0.051 0.000 0.902 54 G HN 0.640 nan 8.290 nan 0.000 0.500 55 S N -0.879 114.763 115.700 -0.097 0.000 2.851 55 S HA 0.829 5.299 4.470 -0.000 0.000 0.313 55 S C -1.013 173.551 174.600 -0.061 0.000 1.163 55 S CA 0.543 58.677 58.200 -0.110 0.000 0.850 55 S CB 1.855 65.016 63.200 -0.066 0.000 1.245 55 S HN 1.209 nan 8.310 nan 0.000 0.558 56 D N -0.960 119.437 120.400 -0.005 0.000 2.692 56 D HA 0.243 4.883 4.640 -0.000 0.000 0.290 56 D C 0.069 176.384 176.300 0.024 0.000 1.281 56 D CA -0.648 53.365 54.000 0.021 0.000 0.804 56 D CB 0.309 41.114 40.800 0.009 0.000 1.331 56 D HN 0.514 nan 8.370 nan 0.000 0.432 57 K N -0.614 119.732 120.400 -0.090 0.000 2.280 57 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 57 K C 1.362 177.779 176.600 -0.305 0.000 1.047 57 K CA 1.266 57.379 56.287 -0.291 0.000 0.942 57 K CB -0.331 31.648 32.500 -0.868 0.000 0.739 57 K HN 0.331 nan 8.250 nan 0.000 0.457 58 A N 1.115 123.812 122.820 -0.204 0.000 2.238 58 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 58 A C 0.250 177.623 177.584 -0.352 0.000 1.177 58 A CA 0.410 52.292 52.037 -0.258 0.000 0.804 58 A CB -0.423 18.429 19.000 -0.247 0.000 0.823 58 A HN 0.471 nan 8.150 nan 0.000 0.482 59 H N -1.597 117.411 119.070 -0.103 0.000 2.510 59 H HA 0.345 4.901 4.556 -0.000 0.000 0.266 59 H C -0.576 174.721 175.328 -0.052 0.000 1.146 59 H CA -0.380 55.627 56.048 -0.068 0.000 0.993 59 H CB 0.459 30.186 29.762 -0.058 0.000 1.727 59 H HN 0.122 nan 8.280 nan 0.000 0.590 60 V N 2.065 121.991 119.914 0.020 0.000 2.488 60 V HA 0.018 4.138 4.120 -0.000 0.000 0.277 60 V C 1.206 177.312 176.094 0.020 0.000 1.046 60 V CA 0.123 62.447 62.300 0.040 0.000 0.986 60 V CB 1.242 33.124 31.823 0.097 0.000 0.989 60 V HN 0.527 nan 8.190 nan 0.000 0.475 61 L N 2.527 123.754 121.223 0.007 0.000 2.200 61 L HA 0.304 4.644 4.340 -0.000 0.000 0.200 61 L C 0.592 177.476 176.870 0.022 0.000 1.072 61 L CA 0.852 55.690 54.840 -0.003 0.000 0.787 61 L CB 0.181 42.217 42.059 -0.039 0.000 0.957 61 L HN 0.699 nan 8.230 nan 0.000 0.459 62 D N -1.052 119.364 120.400 0.026 0.000 2.857 62 D HA 0.608 5.248 4.640 -0.000 0.000 0.227 62 D C -1.349 174.993 176.300 0.071 0.000 1.192 62 D CA -0.281 53.743 54.000 0.039 0.000 0.857 62 D CB 2.354 43.156 40.800 0.004 0.000 1.645 62 D HN 0.085 nan 8.370 nan 0.000 0.482 63 A N 2.147 125.009 122.820 0.071 0.000 2.381 63 A HA 0.614 4.934 4.320 -0.000 0.000 0.299 63 A C -1.451 176.077 177.584 -0.094 0.000 1.049 63 A CA -0.621 51.445 52.037 0.049 0.000 0.715 63 A CB 1.472 20.588 19.000 0.194 0.000 1.222 63 A HN 0.383 nan 8.150 nan 0.000 0.428 64 V N 3.728 123.557 119.914 -0.141 0.000 2.384 64 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 64 V C -0.346 175.477 176.094 -0.452 0.000 1.020 64 V CA -0.171 61.938 62.300 -0.318 0.000 0.850 64 V CB 1.110 32.736 31.823 -0.329 0.000 0.987 64 V HN 0.724 nan 8.190 nan 0.000 0.436 65 I N 5.354 125.625 120.570 -0.499 0.000 2.354 65 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 65 I C -1.027 174.816 176.117 -0.456 0.000 0.989 65 I CA -0.494 60.566 61.300 -0.401 0.000 1.188 65 I CB 1.260 39.058 38.000 -0.337 0.000 1.342 65 I HN 0.486 nan 8.210 nan 0.000 0.457 66 Y N 6.345 126.616 120.300 -0.049 0.000 2.331 66 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 66 Y C -0.223 175.672 175.900 -0.008 0.000 0.992 66 Y CA -0.712 57.373 58.100 -0.024 0.000 1.121 66 Y CB 1.137 39.591 38.460 -0.011 0.000 1.184 66 Y HN 0.312 nan 8.280 nan 0.000 0.469 67 L N 3.517 124.823 121.223 0.138 0.000 2.334 67 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 67 L C 1.502 178.433 176.870 0.101 0.000 1.014 67 L CA -0.841 54.061 54.840 0.102 0.000 0.815 67 L CB 1.977 44.083 42.059 0.078 0.000 1.268 67 L HN 0.698 nan 8.230 nan 0.000 0.428 68 R N 0.590 121.146 120.500 0.094 0.000 2.096 68 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 68 R C 0.186 176.518 176.300 0.054 0.000 1.127 68 R CA 1.364 57.509 56.100 0.076 0.000 0.968 68 R CB 0.285 30.633 30.300 0.080 0.000 0.861 68 R HN 0.733 nan 8.270 nan 0.000 0.440 72 D N 0.187 120.640 120.400 0.087 0.000 2.328 72 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 72 D C 1.412 177.779 176.300 0.112 0.000 1.072 72 D CA -0.380 53.670 54.000 0.083 0.000 0.850 72 D CB 0.331 41.171 40.800 0.068 0.000 0.922 72 D HN 0.310 nan 8.370 nan 0.000 0.516 73 Y N 2.216 122.513 120.300 -0.006 0.000 2.128 73 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 73 Y C 2.217 178.112 175.900 -0.008 0.000 1.154 73 Y CA 1.729 59.818 58.100 -0.019 0.000 1.149 73 Y CB -0.254 38.191 38.460 -0.024 0.000 0.976 73 Y HN 0.008 nan 8.280 nan 0.000 0.505 74 A N -0.232 122.562 122.820 -0.043 0.000 2.016 74 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 74 A C 1.461 178.999 177.584 -0.077 0.000 1.162 74 A CA 0.561 52.526 52.037 -0.120 0.000 0.662 74 A CB -0.658 18.328 19.000 -0.023 0.000 0.812 74 A HN 0.567 nan 8.150 nan 0.000 0.450 78 G N 1.692 110.502 108.800 0.016 0.000 2.513 78 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 78 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 78 G C 1.402 176.343 174.900 0.068 0.000 1.160 78 G CA 1.915 47.036 45.100 0.035 0.000 0.767 78 G HN 0.195 nan 8.290 nan 0.000 0.571 79 V N -0.057 119.906 119.914 0.082 0.000 2.407 79 V HA -0.067 4.052 4.120 -0.000 0.000 0.245 79 V C 2.273 178.462 176.094 0.158 0.000 1.041 79 V CA 1.460 63.815 62.300 0.091 0.000 1.040 79 V CB -0.663 31.193 31.823 0.055 0.000 0.671 79 V HN 0.645 nan 8.190 nan 0.000 0.455 80 W N 1.814 123.122 121.300 0.014 0.000 2.315 80 W HA -0.245 4.415 4.660 -0.000 0.000 0.323 80 W C 2.029 178.634 176.519 0.144 0.000 1.233 80 W CA 2.353 59.746 57.345 0.080 0.000 1.267 80 W CB -0.410 29.059 29.460 0.015 0.000 1.160 80 W HN 0.342 nan 8.180 nan 0.000 0.474 81 D N 0.498 121.008 120.400 0.183 0.000 2.182 81 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 81 D C 2.173 178.454 176.300 -0.032 0.000 0.986 81 D CA 1.930 55.961 54.000 0.052 0.000 0.847 81 D CB -0.727 40.134 40.800 0.101 0.000 0.942 81 D HN 0.201 nan 8.370 nan 0.000 0.467 82 A N -0.909 121.919 122.820 0.014 0.000 2.169 82 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 82 A C 1.898 179.488 177.584 0.010 0.000 1.153 82 A CA 0.372 52.412 52.037 0.005 0.000 0.756 82 A CB -0.631 18.388 19.000 0.031 0.000 0.813 82 A HN 0.390 nan 8.150 nan 0.000 0.471 83 W N 0.960 122.125 121.300 -0.224 0.000 2.630 83 W HA 0.179 4.839 4.660 -0.000 0.000 0.275 83 W C 0.740 177.055 176.519 -0.339 0.000 1.192 83 W CA 1.015 58.207 57.345 -0.254 0.000 1.410 83 W CB -0.219 29.093 29.460 -0.248 0.000 1.075 83 W HN 0.129 nan 8.180 nan 0.000 0.581 84 V N 1.984 121.581 119.914 -0.530 0.000 3.032 84 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 84 V C 0.319 176.080 176.094 -0.555 0.000 1.097 84 V CA -0.657 61.185 62.300 -0.763 0.000 1.191 84 V CB -0.267 31.166 31.823 -0.650 0.000 0.964 84 V HN 0.316 nan 8.190 nan 0.000 0.494 85 A N 3.975 126.479 122.820 -0.526 0.000 2.354 85 A HA 0.709 5.029 4.320 -0.000 0.000 0.281 85 A C 0.789 178.227 177.584 -0.242 0.000 1.174 85 A CA -0.003 51.821 52.037 -0.355 0.000 0.828 85 A CB -0.305 18.494 19.000 -0.335 0.000 1.099 85 A HN 2.209 nan 8.150 nan 0.000 0.516 86 A N 2.268 124.976 122.820 -0.186 0.000 2.548 86 A HA 0.461 4.781 4.320 -0.000 0.000 0.247 86 A C 1.657 179.172 177.584 -0.114 0.000 1.067 86 A CA 0.832 52.791 52.037 -0.129 0.000 0.757 86 A CB -0.656 18.283 19.000 -0.102 0.000 0.996 86 A HN 2.704 nan 8.150 nan 0.000 0.504 87 G N 2.274 111.020 108.800 -0.091 0.000 2.234 87 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 87 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 87 G C 0.566 175.411 174.900 -0.092 0.000 0.987 87 G CA 0.651 45.704 45.100 -0.079 0.000 0.625 87 G HN 0.935 nan 8.290 nan 0.000 0.532 88 R N 1.042 121.469 120.500 -0.121 0.000 2.734 88 R HA 0.287 4.627 4.340 -0.000 0.000 0.395 88 R C 0.359 176.580 176.300 -0.133 0.000 1.096 88 R CA 0.381 56.397 56.100 -0.141 0.000 1.071 88 R CB 0.538 30.718 30.300 -0.200 0.000 1.348 88 R HN 0.450 nan 8.270 nan 0.000 0.600 89 T N -0.222 114.284 114.554 -0.080 0.000 2.884 89 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 89 T C -1.448 173.278 174.700 0.044 0.000 0.998 89 T CA -1.271 60.816 62.100 -0.021 0.000 1.124 89 T CB 1.195 70.085 68.868 0.035 0.000 0.931 89 T HN 0.013 nan 8.240 nan 0.000 0.531 90 P HA 0.413 nan 4.420 nan 0.000 0.276 90 P C -0.245 177.134 177.300 0.130 0.000 1.261 90 P CA -0.715 62.455 63.100 0.117 0.000 0.800 90 P CB 0.387 32.193 31.700 0.176 0.000 1.066 91 A N 1.585 124.451 122.820 0.078 0.000 2.540 91 A HA 0.188 4.508 4.320 -0.000 0.000 0.239 91 A C 0.511 178.132 177.584 0.061 0.000 1.061 91 A CA 0.419 52.489 52.037 0.056 0.000 0.758 91 A CB -0.450 18.567 19.000 0.029 0.000 0.991 91 A HN 0.613 nan 8.150 nan 0.000 0.502 92 R N 0.789 121.302 120.500 0.022 0.000 2.698 92 R HA 0.645 4.985 4.340 -0.000 0.000 0.275 92 R C -1.249 174.998 176.300 -0.088 0.000 1.001 92 R CA -0.177 55.893 56.100 -0.049 0.000 0.896 92 R CB 2.110 32.361 30.300 -0.081 0.000 1.218 92 R HN 1.085 nan 8.270 nan 0.000 0.462 93 A N 1.940 124.671 122.820 -0.149 0.000 2.449 93 A HA 0.605 4.925 4.320 -0.000 0.000 0.302 93 A C -1.610 175.839 177.584 -0.225 0.000 1.048 93 A CA -0.622 51.323 52.037 -0.153 0.000 0.708 93 A CB 1.619 20.541 19.000 -0.130 0.000 1.274 93 A HN 0.765 nan 8.150 nan 0.000 0.410 94 C N 2.968 122.159 119.300 -0.182 0.000 2.431 94 C HA 0.855 5.315 4.460 -0.000 0.000 0.321 94 C C -0.548 174.344 174.990 -0.164 0.000 1.202 94 C CA 0.148 59.056 59.018 -0.185 0.000 1.398 94 C CB 0.013 27.714 27.740 -0.065 0.000 2.047 94 C HN 1.666 nan 8.230 nan 0.000 0.465 95 V N 2.710 122.539 119.914 -0.142 0.000 3.160 95 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 95 V C -0.742 175.361 176.094 0.016 0.000 1.181 95 V CA -0.621 61.641 62.300 -0.063 0.000 1.047 95 V CB 1.806 33.620 31.823 -0.015 0.000 1.068 95 V HN 0.934 nan 8.190 nan 0.000 0.441 96 E N 1.186 121.399 120.200 0.023 0.000 2.081 96 E HA 0.708 5.058 4.350 -0.000 0.000 0.281 96 E C -0.502 176.144 176.600 0.078 0.000 0.986 96 E CA -0.370 56.058 56.400 0.046 0.000 0.796 96 E CB 1.103 30.808 29.700 0.009 0.000 1.085 96 E HN 1.271 nan 8.360 nan 0.000 0.398 97 A N 5.201 128.088 122.820 0.112 0.000 2.455 97 A HA 0.477 4.797 4.320 -0.000 0.000 0.300 97 A C -0.572 177.038 177.584 0.043 0.000 1.040 97 A CA -0.786 51.289 52.037 0.065 0.000 0.697 97 A CB 1.187 20.212 19.000 0.043 0.000 1.265 97 A HN 0.712 nan 8.150 nan 0.000 0.407 98 R N 0.762 121.272 120.500 0.017 0.000 2.694 98 R HA 0.482 4.822 4.340 -0.000 0.000 0.268 98 R C -0.516 175.791 176.300 0.013 0.000 1.061 98 R CA 0.122 56.234 56.100 0.019 0.000 1.133 98 R CB 0.347 30.647 30.300 0.000 0.000 1.020 98 R HN 0.662 nan 8.270 nan 0.000 0.475 99 L N 0.301 121.558 121.223 0.056 0.000 2.299 99 L HA 0.415 4.754 4.340 -0.000 0.000 0.268 99 L C 1.306 178.208 176.870 0.054 0.000 1.012 99 L CA -0.706 54.206 54.840 0.120 0.000 0.816 99 L CB 1.095 43.343 42.059 0.316 0.000 1.355 99 L HN 0.679 nan 8.230 nan 0.000 0.457 100 A N -0.072 122.816 122.820 0.112 0.000 2.070 100 A HA -0.016 4.303 4.320 -0.000 0.000 0.220 100 A C 1.032 178.352 177.584 -0.439 0.000 1.159 100 A CA 1.276 53.253 52.037 -0.101 0.000 0.656 100 A CB -0.253 18.782 19.000 0.057 0.000 0.800 100 A HN 0.665 nan 8.150 nan 0.000 0.453 101 R N -1.238 118.767 120.500 -0.825 0.000 2.686 101 R HA 0.331 4.671 4.340 -0.000 0.000 0.286 101 R C -2.051 173.954 176.300 -0.492 0.000 0.969 101 R CA -1.977 53.600 56.100 -0.871 0.000 0.898 101 R CB 1.894 31.270 30.300 -1.541 0.000 1.183 101 R HN 0.005 nan 8.270 nan 0.000 0.456 102 P HA -0.157 nan 4.420 nan 0.000 0.218 102 P C -0.064 177.191 177.300 -0.076 0.000 1.149 102 P CA 1.342 64.360 63.100 -0.136 0.000 0.817 102 P CB 0.450 32.086 31.700 -0.106 0.000 0.785 103 E N -1.214 118.918 120.200 -0.114 0.000 2.204 103 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 103 E C 0.470 177.176 176.600 0.177 0.000 0.989 103 E CA 0.436 56.844 56.400 0.014 0.000 0.824 103 E CB -0.737 28.974 29.700 0.018 0.000 0.756 103 E HN 0.290 nan 8.360 nan 0.000 0.477 104 W N 1.980 123.283 121.300 0.004 0.000 2.469 104 W HA 0.124 4.784 4.660 -0.000 0.000 0.321 104 W C 0.946 177.471 176.519 0.010 0.000 1.415 104 W CA -0.402 56.947 57.345 0.006 0.000 1.308 104 W CB -0.078 29.382 29.460 0.000 0.000 1.368 104 W HN 0.105 nan 8.180 nan 0.000 0.546 105 R N 1.648 122.276 120.500 0.214 0.000 2.290 105 R HA 0.230 4.570 4.340 -0.000 0.000 0.197 105 R C -0.130 176.233 176.300 0.106 0.000 0.913 105 R CA 0.070 56.249 56.100 0.131 0.000 1.040 105 R CB 0.826 31.183 30.300 0.093 0.000 0.992 105 R HN 0.181 nan 8.270 nan 0.000 0.500 106 V N 0.811 120.779 119.914 0.089 0.000 2.969 106 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 106 V C -1.888 174.213 176.094 0.011 0.000 1.192 106 V CA -0.742 61.588 62.300 0.051 0.000 0.962 106 V CB 2.463 34.294 31.823 0.014 0.000 1.045 106 V HN 0.135 nan 8.190 nan 0.000 0.428 107 E N 5.175 125.409 120.200 0.057 0.000 2.292 107 E HA 0.653 5.003 4.350 -0.000 0.000 0.272 107 E C -1.785 174.867 176.600 0.086 0.000 0.881 107 E CA -0.665 55.759 56.400 0.040 0.000 0.754 107 E CB 2.071 31.818 29.700 0.079 0.000 1.201 107 E HN 0.697 nan 8.360 nan 0.000 0.425 108 I N 3.727 124.306 120.570 0.015 0.000 2.447 108 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 108 I C -0.708 175.426 176.117 0.028 0.000 1.023 108 I CA -0.968 60.331 61.300 -0.002 0.000 1.083 108 I CB 1.845 39.823 38.000 -0.036 0.000 1.245 108 I HN 0.317 nan 8.210 nan 0.000 0.434 109 K N 7.496 127.922 120.400 0.043 0.000 2.263 109 K HA 0.551 4.870 4.320 -0.000 0.000 0.272 109 K C -1.248 175.384 176.600 0.054 0.000 1.033 109 K CA -0.244 56.088 56.287 0.076 0.000 0.884 109 K CB 0.711 33.303 32.500 0.153 0.000 1.107 109 K HN 0.435 nan 8.250 nan 0.000 0.460 110 I N 3.915 124.523 120.570 0.063 0.000 2.441 110 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 110 I C -0.416 175.704 176.117 0.006 0.000 0.994 110 I CA -0.615 60.723 61.300 0.063 0.000 1.144 110 I CB 1.935 39.994 38.000 0.099 0.000 1.314 110 I HN 0.676 nan 8.210 nan 0.000 0.445 111 T N 4.792 119.315 114.554 -0.051 0.000 2.841 111 T HA 0.842 5.192 4.350 -0.000 0.000 0.283 111 T C -0.167 174.439 174.700 -0.158 0.000 1.000 111 T CA -0.565 61.396 62.100 -0.232 0.000 0.977 111 T CB 2.360 71.019 68.868 -0.349 0.000 0.979 111 T HN 0.788 nan 8.240 nan 0.000 0.446 112 A N 1.815 124.517 122.820 -0.197 0.000 2.567 112 A HA 0.944 5.264 4.320 -0.000 0.000 0.289 112 A C -0.880 176.643 177.584 -0.101 0.000 1.177 112 A CA -0.834 51.149 52.037 -0.090 0.000 0.694 112 A CB 1.120 20.109 19.000 -0.019 0.000 1.292 112 A HN 1.179 nan 8.150 nan 0.000 0.425 113 V N -1.700 118.198 119.914 -0.026 0.000 2.769 113 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 113 V C -0.236 175.841 176.094 -0.029 0.000 1.061 113 V CA -0.947 61.342 62.300 -0.018 0.000 0.931 113 V CB 1.542 33.376 31.823 0.018 0.000 1.010 113 V HN 0.940 nan 8.190 nan 0.000 0.433 114 K N 3.330 123.709 120.400 -0.036 0.000 2.349 114 K HA 0.306 4.626 4.320 -0.000 0.000 0.288 114 K C 0.343 176.886 176.600 -0.095 0.000 1.058 114 K CA -0.365 55.887 56.287 -0.059 0.000 0.953 114 K CB 0.417 32.908 32.500 -0.015 0.000 0.997 114 K HN 0.783 nan 8.250 nan 0.000 0.477 115 R N 3.095 123.474 120.500 -0.203 0.000 2.638 115 R HA -0.053 4.287 4.340 -0.000 0.000 0.268 115 R C -0.477 175.757 176.300 -0.110 0.000 1.006 115 R CA 0.516 56.465 56.100 -0.252 0.000 1.088 115 R CB 0.221 30.303 30.300 -0.363 0.000 0.950 115 R HN 0.669 nan 8.270 nan 0.000 0.419 116 D N 0.243 120.602 120.400 -0.068 0.000 2.283 116 D HA 0.610 5.250 4.640 -0.000 0.000 0.248 116 D C -0.294 175.987 176.300 -0.031 0.000 1.072 116 D CA -0.001 53.980 54.000 -0.031 0.000 0.929 116 D CB 1.440 42.234 40.800 -0.010 0.000 1.182 116 D HN 0.650 nan 8.370 nan 0.000 0.433 117 A N 0.000 122.809 122.820 -0.018 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 117 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486