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 2z0b_1_A DATA FIRST_RESID 6 DATA SEQUENCE SGPSQVAFEI RGTLLPGEVF AICGSCDALG NWNPQNAVAL LPENDTGESX DATA SEQUENCE LWKATIVLSR GVSVQYRYFK GYFLEPKTXX XXCQVIVHKW ETHLQPRSIT DATA SEQUENCE PLESEIIIDD GQFGI 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.202 58.200 0.003 0.000 1.107 6 S CB 0.000 63.203 63.200 0.005 0.000 0.593 7 G N 3.727 112.527 108.800 -0.000 0.000 2.372 7 G HA2 0.517 4.477 3.960 0.001 0.000 0.286 7 G HA3 0.517 4.477 3.960 0.001 0.000 0.286 7 G C -2.269 172.630 174.900 -0.003 0.000 1.153 7 G CA -1.045 44.054 45.100 -0.002 0.000 0.985 7 G HN 0.370 nan 8.290 nan 0.000 0.429 8 P HA -0.081 nan 4.420 nan 0.000 0.270 8 P C 0.122 177.417 177.300 -0.008 0.000 1.167 8 P CA 0.398 63.497 63.100 -0.003 0.000 0.759 8 P CB 0.613 32.312 31.700 -0.002 0.000 0.777 9 S N 1.592 117.286 115.700 -0.009 0.000 2.456 9 S HA 0.206 4.676 4.470 0.001 0.000 0.316 9 S C -0.436 174.147 174.600 -0.028 0.000 1.089 9 S CA -0.657 57.531 58.200 -0.021 0.000 1.101 9 S CB 0.220 63.407 63.200 -0.022 0.000 0.995 9 S HN 0.271 nan 8.310 nan 0.000 0.468 10 Q N 3.297 123.075 119.800 -0.037 0.000 2.314 10 Q HA 0.395 4.736 4.340 0.001 0.000 0.257 10 Q C -0.953 174.994 176.000 -0.088 0.000 0.975 10 Q CA -0.422 55.355 55.803 -0.044 0.000 0.933 10 Q CB 1.358 30.074 28.738 -0.036 0.000 1.195 10 Q HN 0.504 nan 8.270 nan 0.000 0.426 11 V N 1.835 121.678 119.914 -0.118 0.000 2.448 11 V HA 0.535 4.656 4.120 0.001 0.000 0.295 11 V C -0.276 175.641 176.094 -0.295 0.000 1.025 11 V CA -0.869 61.259 62.300 -0.287 0.000 0.859 11 V CB 1.595 33.131 31.823 -0.479 0.000 0.988 11 V HN 0.787 nan 8.190 nan 0.000 0.431 12 A N 5.263 127.907 122.820 -0.293 0.000 2.252 12 A HA 0.805 5.126 4.320 0.001 0.000 0.309 12 A C -0.833 176.595 177.584 -0.259 0.000 1.285 12 A CA -0.198 51.739 52.037 -0.167 0.000 0.900 12 A CB -0.057 18.890 19.000 -0.087 0.000 1.157 12 A HN 0.624 nan 8.150 nan 0.000 0.536 13 F N 1.396 121.350 119.950 0.007 0.000 2.415 13 F HA 0.447 4.974 4.527 0.001 0.000 0.348 13 F C 0.713 176.580 175.800 0.112 0.000 1.119 13 F CA 0.119 58.163 58.000 0.072 0.000 1.069 13 F CB 1.650 40.684 39.000 0.055 0.000 1.124 13 F HN 0.589 nan 8.300 nan 0.000 0.472 14 E N 3.271 123.622 120.200 0.252 0.000 2.288 14 E HA 0.709 5.059 4.350 0.001 0.000 0.268 14 E C -1.435 175.119 176.600 -0.077 0.000 0.885 14 E CA -1.020 55.431 56.400 0.086 0.000 0.767 14 E CB 3.300 33.025 29.700 0.040 0.000 1.220 14 E HN 0.434 nan 8.360 nan 0.000 0.427 15 I N 0.877 121.302 120.570 -0.242 0.000 2.918 15 I HA 0.331 4.502 4.170 0.001 0.000 0.301 15 I C -1.694 174.185 176.117 -0.397 0.000 1.312 15 I CA -0.315 60.705 61.300 -0.467 0.000 1.007 15 I CB 1.995 39.356 38.000 -1.065 0.000 1.281 15 I HN 0.433 nan 8.210 nan 0.000 0.440 16 R N 3.391 123.696 120.500 -0.325 0.000 2.711 16 R HA 0.949 5.290 4.340 0.001 0.000 0.284 16 R C -0.719 175.466 176.300 -0.192 0.000 0.968 16 R CA -0.879 55.112 56.100 -0.181 0.000 0.924 16 R CB 2.019 32.301 30.300 -0.030 0.000 1.162 16 R HN 0.926 nan 8.270 nan 0.000 0.465 17 G N -0.007 108.809 108.800 0.027 0.000 2.316 17 G HA2 0.187 4.147 3.960 0.001 0.000 0.296 17 G HA3 0.187 4.147 3.960 0.001 0.000 0.296 17 G C -1.040 174.043 174.900 0.305 0.000 1.399 17 G CA -0.821 44.418 45.100 0.232 0.000 0.833 17 G HN 0.564 nan 8.290 nan 0.000 0.565 18 T N -1.425 113.222 114.554 0.154 0.000 2.899 18 T HA 0.789 5.139 4.350 0.001 0.000 0.284 18 T C -0.019 174.576 174.700 -0.175 0.000 1.004 18 T CA -0.446 61.672 62.100 0.029 0.000 1.043 18 T CB 1.426 70.310 68.868 0.027 0.000 1.013 18 T HN 0.672 nan 8.240 nan 0.000 0.518 19 L N 1.005 122.105 121.223 -0.205 0.000 2.424 19 L HA 0.520 4.861 4.340 0.001 0.000 0.258 19 L C -0.356 176.401 176.870 -0.189 0.000 0.995 19 L CA -1.223 53.401 54.840 -0.358 0.000 0.821 19 L CB 2.141 43.869 42.059 -0.552 0.000 1.383 19 L HN 0.578 nan 8.230 nan 0.000 0.410 20 L N 1.780 122.891 121.223 -0.187 0.000 2.456 20 L HA 0.392 4.732 4.340 0.001 0.000 0.257 20 L C -2.059 174.774 176.870 -0.062 0.000 1.162 20 L CA -1.733 53.058 54.840 -0.082 0.000 0.808 20 L CB 0.491 42.528 42.059 -0.037 0.000 1.136 20 L HN 0.271 nan 8.230 nan 0.000 0.466 21 P HA 0.010 nan 4.420 nan 0.000 0.261 21 P C 0.626 177.987 177.300 0.102 0.000 1.183 21 P CA 0.920 64.043 63.100 0.038 0.000 0.761 21 P CB 0.495 32.222 31.700 0.045 0.000 0.785 22 G N 1.760 110.597 108.800 0.062 0.000 2.205 22 G HA2 -0.284 3.676 3.960 0.001 0.000 0.261 22 G HA3 -0.284 3.676 3.960 0.001 0.000 0.261 22 G C 0.204 175.008 174.900 -0.161 0.000 0.980 22 G CA 0.018 45.180 45.100 0.104 0.000 0.632 22 G HN 0.603 nan 8.290 nan 0.000 0.533 23 E N 0.055 119.992 120.200 -0.439 0.000 2.277 23 E HA 0.598 4.948 4.350 0.001 0.000 0.274 23 E C 0.448 176.689 176.600 -0.599 0.000 1.022 23 E CA -0.170 55.712 56.400 -0.864 0.000 0.853 23 E CB 1.625 30.821 29.700 -0.840 0.000 1.086 23 E HN 0.829 nan 8.360 nan 0.000 0.397 24 V N 0.042 119.573 119.914 -0.638 0.000 3.160 24 V HA 0.577 4.697 4.120 0.001 0.000 0.310 24 V C -0.897 174.647 176.094 -0.916 0.000 1.181 24 V CA -1.039 60.803 62.300 -0.764 0.000 1.047 24 V CB 1.160 32.813 31.823 -0.283 0.000 1.068 24 V HN 0.523 nan 8.190 nan 0.000 0.441 25 F N 1.202 120.607 119.950 -0.909 0.000 2.375 25 F HA 0.868 5.395 4.527 0.001 0.000 0.333 25 F C 0.759 176.340 175.800 -0.365 0.000 1.104 25 F CA 0.532 58.173 58.000 -0.598 0.000 1.149 25 F CB 1.562 40.213 39.000 -0.582 0.000 1.190 25 F HN 1.017 nan 8.300 nan 0.000 0.533 26 A N 3.457 126.133 122.820 -0.240 0.000 2.539 26 A HA 0.749 5.070 4.320 0.001 0.000 0.296 26 A C -1.613 175.784 177.584 -0.311 0.000 1.073 26 A CA -0.672 51.121 52.037 -0.406 0.000 0.700 26 A CB 1.523 20.027 19.000 -0.827 0.000 1.296 26 A HN 0.779 nan 8.150 nan 0.000 0.405 27 I N 0.880 121.351 120.570 -0.165 0.000 2.433 27 I HA 0.649 4.819 4.170 0.001 0.000 0.292 27 I C -1.087 174.977 176.117 -0.087 0.000 1.001 27 I CA -0.553 60.647 61.300 -0.166 0.000 1.119 27 I CB 1.251 39.055 38.000 -0.327 0.000 1.289 27 I HN 0.786 nan 8.210 nan 0.000 0.438 28 C N 5.937 125.259 119.300 0.037 0.000 2.698 28 C HA 1.003 5.464 4.460 0.001 0.000 0.309 28 C C 0.044 174.866 174.990 -0.281 0.000 1.186 28 C CA 0.225 59.306 59.018 0.105 0.000 1.474 28 C CB 0.697 28.799 27.740 0.604 0.000 2.020 28 C HN 1.040 nan 8.230 nan 0.000 0.474 29 G N 1.459 109.856 108.800 -0.672 0.000 2.554 29 G HA2 0.436 4.397 3.960 0.001 0.000 0.306 29 G HA3 0.436 4.397 3.960 0.001 0.000 0.306 29 G C 0.176 174.288 174.900 -1.312 0.000 1.320 29 G CA 0.402 44.678 45.100 -1.374 0.000 0.800 29 G HN 1.346 nan 8.290 nan 0.000 0.481 30 S N -1.688 113.436 115.700 -0.959 0.000 2.720 30 S HA 0.272 4.743 4.470 0.001 0.000 0.222 30 S C 0.884 175.388 174.600 -0.161 0.000 0.958 30 S CA 0.500 58.457 58.200 -0.405 0.000 0.943 30 S CB -1.617 61.616 63.200 0.054 0.000 0.779 30 S HN 1.627 nan 8.310 nan 0.000 0.526 31 C N -1.558 117.629 119.300 -0.188 0.000 3.213 31 C HA 0.640 5.100 4.460 0.001 0.000 0.319 31 C C 1.073 176.016 174.990 -0.078 0.000 1.386 31 C CA -0.740 58.226 59.018 -0.086 0.000 1.494 31 C CB 1.058 28.764 27.740 -0.057 0.000 1.905 31 C HN 0.157 nan 8.230 nan 0.000 0.456 32 D N 0.840 121.218 120.400 -0.035 0.000 2.106 32 D HA -0.102 4.538 4.640 0.001 0.000 0.191 32 D C 2.264 178.549 176.300 -0.025 0.000 0.997 32 D CA 2.479 56.468 54.000 -0.019 0.000 0.834 32 D CB -0.554 40.245 40.800 -0.003 0.000 0.956 32 D HN 0.844 nan 8.370 nan 0.000 0.448 33 A N 0.067 122.869 122.820 -0.031 0.000 2.076 33 A HA -0.093 4.228 4.320 0.001 0.000 0.220 33 A C 2.117 179.667 177.584 -0.056 0.000 1.160 33 A CA 0.895 52.915 52.037 -0.029 0.000 0.653 33 A CB -0.408 18.580 19.000 -0.019 0.000 0.801 33 A HN 0.275 nan 8.150 nan 0.000 0.455 34 L N -1.822 119.340 121.223 -0.102 0.000 2.728 34 L HA 0.292 4.633 4.340 0.001 0.000 0.238 34 L C 1.440 178.247 176.870 -0.106 0.000 1.143 34 L CA 0.416 55.164 54.840 -0.152 0.000 0.937 34 L CB 0.159 42.050 42.059 -0.280 0.000 1.225 34 L HN 0.528 nan 8.230 nan 0.000 0.507 35 G N 0.646 109.414 108.800 -0.053 0.000 2.143 35 G HA2 -0.338 3.622 3.960 0.001 0.000 0.249 35 G HA3 -0.338 3.622 3.960 0.001 0.000 0.249 35 G C 0.354 175.256 174.900 0.004 0.000 0.981 35 G CA 0.204 45.309 45.100 0.007 0.000 0.665 35 G HN 0.595 nan 8.290 nan 0.000 0.528 36 N N -2.030 116.625 118.700 -0.076 0.000 2.727 36 N HA -0.261 4.480 4.740 0.001 0.000 0.249 36 N C 0.952 176.525 175.510 0.105 0.000 1.048 36 N CA 1.256 54.284 53.050 -0.037 0.000 0.714 36 N CB -1.352 37.160 38.487 0.042 0.000 0.959 36 N HN 1.104 nan 8.380 nan 0.000 0.544 37 W N -3.827 117.524 121.300 0.085 0.000 2.323 37 W HA -0.280 4.380 4.660 0.001 0.000 0.261 37 W C 0.560 177.155 176.519 0.126 0.000 1.029 37 W CA 0.167 57.566 57.345 0.090 0.000 0.499 37 W CB -1.481 27.978 29.460 -0.001 0.000 2.045 37 W HN 0.379 nan 8.180 nan 0.000 1.374 38 N N 1.050 119.915 118.700 0.275 0.000 2.437 38 N HA 0.227 4.968 4.740 0.001 0.000 0.243 38 N C -1.207 174.435 175.510 0.220 0.000 1.041 38 N CA -2.029 51.149 53.050 0.213 0.000 0.940 38 N CB 1.234 39.803 38.487 0.136 0.000 1.133 38 N HN -0.236 nan 8.380 nan 0.000 0.506 39 P HA -0.128 nan 4.420 nan 0.000 0.219 39 P C 0.983 178.346 177.300 0.105 0.000 1.146 39 P CA 1.012 64.211 63.100 0.165 0.000 0.808 39 P CB 0.417 32.025 31.700 -0.153 0.000 0.779 40 Q N -0.474 119.362 119.800 0.061 0.000 2.181 40 Q HA -0.124 4.217 4.340 0.001 0.000 0.205 40 Q C 0.934 176.996 176.000 0.104 0.000 0.980 40 Q CA 1.370 57.197 55.803 0.040 0.000 0.862 40 Q CB -1.139 27.620 28.738 0.035 0.000 0.905 40 Q HN 0.513 nan 8.270 nan 0.000 0.429 41 N N -0.293 118.487 118.700 0.133 0.000 2.273 41 N HA 0.309 5.050 4.740 0.001 0.000 0.231 41 N C -0.353 175.260 175.510 0.171 0.000 1.134 41 N CA -0.120 53.014 53.050 0.140 0.000 0.856 41 N CB 0.740 39.284 38.487 0.095 0.000 1.068 41 N HN 0.091 nan 8.380 nan 0.000 0.510 42 A N 0.373 123.348 122.820 0.258 0.000 2.327 42 A HA 0.406 4.727 4.320 0.001 0.000 0.255 42 A C 0.141 177.884 177.584 0.264 0.000 1.099 42 A CA -0.132 52.076 52.037 0.285 0.000 0.801 42 A CB 0.486 19.773 19.000 0.479 0.000 1.062 42 A HN 0.043 nan 8.150 nan 0.000 0.496 43 V N 0.988 120.975 119.914 0.121 0.000 2.370 43 V HA 0.523 4.644 4.120 0.001 0.000 0.283 43 V C 0.707 176.767 176.094 -0.058 0.000 1.023 43 V CA -0.303 62.013 62.300 0.026 0.000 0.857 43 V CB 0.794 32.606 31.823 -0.018 0.000 0.985 43 V HN 1.109 nan 8.190 nan 0.000 0.443 44 A N 5.674 128.331 122.820 -0.270 0.000 2.450 44 A HA 0.632 4.952 4.320 0.001 0.000 0.255 44 A C -0.296 177.223 177.584 -0.109 0.000 1.096 44 A CA -0.204 51.585 52.037 -0.413 0.000 0.778 44 A CB 0.065 18.476 19.000 -0.982 0.000 1.031 44 A HN 0.688 nan 8.150 nan 0.000 0.494 45 L N 1.496 122.759 121.223 0.066 0.000 2.475 45 L HA 0.484 4.824 4.340 0.001 0.000 0.253 45 L C 0.270 177.358 176.870 0.364 0.000 1.198 45 L CA 0.482 55.473 54.840 0.252 0.000 0.814 45 L CB 0.398 42.700 42.059 0.405 0.000 1.134 45 L HN 0.623 nan 8.230 nan 0.000 0.478 46 L N 1.085 122.425 121.223 0.194 0.000 2.341 46 L HA 0.530 4.871 4.340 0.001 0.000 0.267 46 L C -2.319 174.248 176.870 -0.505 0.000 1.009 46 L CA -1.914 52.850 54.840 -0.126 0.000 0.819 46 L CB 1.974 43.957 42.059 -0.126 0.000 1.323 46 L HN 0.368 nan 8.230 nan 0.000 0.425 47 P HA 0.037 nan 4.420 nan 0.000 0.265 47 P C -1.103 175.905 177.300 -0.487 0.000 1.193 47 P CA -0.036 62.395 63.100 -1.116 0.000 0.765 47 P CB 0.561 31.689 31.700 -0.952 0.000 0.823 48 E N 2.242 122.237 120.200 -0.341 0.000 2.129 48 E HA 0.226 4.577 4.350 0.001 0.000 0.268 48 E C -0.338 176.179 176.600 -0.140 0.000 0.900 48 E CA -0.180 56.114 56.400 -0.176 0.000 0.755 48 E CB -0.074 29.568 29.700 -0.097 0.000 1.117 48 E HN 0.245 nan 8.360 nan 0.000 0.410 49 N N 2.678 121.306 118.700 -0.119 0.000 2.184 49 N HA 0.007 4.747 4.740 0.001 0.000 0.206 49 N C 0.103 175.576 175.510 -0.062 0.000 1.151 49 N CA 0.251 53.247 53.050 -0.090 0.000 0.878 49 N CB 0.546 38.976 38.487 -0.095 0.000 1.014 49 N HN 0.484 nan 8.380 nan 0.000 0.512 50 D N 0.274 120.640 120.400 -0.057 0.000 2.348 50 D HA -0.109 4.532 4.640 0.001 0.000 0.216 50 D C 1.281 177.561 176.300 -0.033 0.000 0.970 50 D CA 1.097 55.071 54.000 -0.043 0.000 0.889 50 D CB -0.418 40.357 40.800 -0.041 0.000 0.912 50 D HN 0.215 nan 8.370 nan 0.000 0.524 51 T N -4.985 109.550 114.554 -0.032 0.000 3.044 51 T HA 0.455 4.805 4.350 0.001 0.000 0.260 51 T C 1.612 176.300 174.700 -0.020 0.000 1.019 51 T CA 0.073 62.159 62.100 -0.023 0.000 0.921 51 T CB 0.224 69.080 68.868 -0.019 0.000 1.053 51 T HN 0.312 nan 8.240 nan 0.000 0.533 52 G N 1.593 110.378 108.800 -0.025 0.000 2.143 52 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 52 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 52 G C -0.201 174.691 174.900 -0.014 0.000 0.991 52 G CA 0.047 45.135 45.100 -0.020 0.000 0.689 52 G HN 0.647 nan 8.290 nan 0.000 0.522 53 E N 0.250 120.442 120.200 -0.015 0.000 2.371 53 E HA 0.511 4.861 4.350 0.001 0.000 0.257 53 E C 0.518 177.119 176.600 0.002 0.000 1.134 53 E CA 0.077 56.476 56.400 -0.002 0.000 0.919 53 E CB 0.722 30.424 29.700 0.003 0.000 1.025 53 E HN 0.260 nan 8.360 nan 0.000 0.438 57 W N 4.351 125.608 121.300 -0.070 0.000 2.761 57 W HA 0.821 5.481 4.660 0.001 0.000 0.340 57 W C -0.518 175.974 176.519 -0.044 0.000 1.072 57 W CA -0.458 56.870 57.345 -0.030 0.000 1.215 57 W CB 1.978 31.462 29.460 0.040 0.000 1.420 57 W HN 0.543 nan 8.180 nan 0.000 0.519 58 K N 1.450 121.953 120.400 0.171 0.000 2.502 58 K HA 0.861 5.182 4.320 0.001 0.000 0.257 58 K C -1.604 175.079 176.600 0.139 0.000 0.938 58 K CA -0.778 55.586 56.287 0.128 0.000 0.819 58 K CB 1.990 34.517 32.500 0.046 0.000 1.333 58 K HN 0.541 nan 8.250 nan 0.000 0.434 59 A N 1.941 124.864 122.820 0.171 0.000 2.398 59 A HA 0.516 4.836 4.320 0.001 0.000 0.301 59 A C -1.158 176.521 177.584 0.159 0.000 1.041 59 A CA -0.620 51.504 52.037 0.144 0.000 0.711 59 A CB 1.712 20.798 19.000 0.144 0.000 1.240 59 A HN 0.566 nan 8.150 nan 0.000 0.420 60 T N 3.918 118.525 114.554 0.087 0.000 2.749 60 T HA 0.570 4.921 4.350 0.001 0.000 0.287 60 T C -0.213 174.531 174.700 0.074 0.000 0.970 60 T CA -0.069 62.068 62.100 0.062 0.000 0.980 60 T CB 0.165 69.041 68.868 0.014 0.000 0.924 60 T HN 0.434 nan 8.240 nan 0.000 0.456 61 I N 3.180 123.813 120.570 0.105 0.000 2.545 61 I HA 0.381 4.551 4.170 0.001 0.000 0.292 61 I C -0.200 175.954 176.117 0.062 0.000 1.040 61 I CA -1.111 60.251 61.300 0.103 0.000 1.068 61 I CB 2.008 40.123 38.000 0.193 0.000 1.251 61 I HN 0.284 nan 8.210 nan 0.000 0.424 62 V N 6.689 126.624 119.914 0.035 0.000 2.406 62 V HA 0.433 4.553 4.120 0.001 0.000 0.272 62 V C 0.242 176.350 176.094 0.023 0.000 1.043 62 V CA -0.291 62.020 62.300 0.018 0.000 0.915 62 V CB 1.320 33.148 31.823 0.008 0.000 0.988 62 V HN 0.446 nan 8.190 nan 0.000 0.466 63 L N 3.163 124.398 121.223 0.021 0.000 2.323 63 L HA 0.572 4.913 4.340 0.001 0.000 0.265 63 L C 0.234 177.112 176.870 0.014 0.000 1.012 63 L CA -0.597 54.258 54.840 0.024 0.000 0.820 63 L CB 2.370 44.456 42.059 0.045 0.000 1.334 63 L HN 0.485 nan 8.230 nan 0.000 0.427 64 S N 0.698 116.407 115.700 0.015 0.000 2.528 64 S HA 0.307 4.778 4.470 0.001 0.000 0.277 64 S C 0.025 174.633 174.600 0.013 0.000 1.297 64 S CA -0.574 57.633 58.200 0.012 0.000 1.052 64 S CB 0.530 63.738 63.200 0.013 0.000 0.917 64 S HN 0.403 nan 8.310 nan 0.000 0.492 65 R N 1.217 121.722 120.500 0.008 0.000 2.585 65 R HA 0.264 4.605 4.340 0.001 0.000 0.275 65 R C 1.490 177.798 176.300 0.013 0.000 1.018 65 R CA 1.088 57.193 56.100 0.008 0.000 1.072 65 R CB -0.041 30.261 30.300 0.003 0.000 0.953 65 R HN 1.055 nan 8.270 nan 0.000 0.419 66 G N 1.450 110.259 108.800 0.016 0.000 2.184 66 G HA2 -0.267 3.694 3.960 0.001 0.000 0.264 66 G HA3 -0.267 3.694 3.960 0.001 0.000 0.264 66 G C -0.018 174.897 174.900 0.025 0.000 0.975 66 G CA 0.140 45.252 45.100 0.019 0.000 0.642 66 G HN 0.450 nan 8.290 nan 0.000 0.536 67 V N 1.391 121.322 119.914 0.028 0.000 2.370 67 V HA 0.642 4.762 4.120 0.001 0.000 0.279 67 V C 0.923 177.045 176.094 0.047 0.000 1.029 67 V CA 0.054 62.374 62.300 0.033 0.000 0.870 67 V CB 1.532 33.372 31.823 0.028 0.000 0.984 67 V HN 0.533 nan 8.190 nan 0.000 0.451 68 S N 4.768 120.499 115.700 0.052 0.000 2.531 68 S HA 0.452 4.922 4.470 0.001 0.000 0.279 68 S C -0.485 174.164 174.600 0.081 0.000 1.305 68 S CA -0.260 57.982 58.200 0.070 0.000 1.058 68 S CB 0.545 63.784 63.200 0.065 0.000 0.899 68 S HN 0.525 nan 8.310 nan 0.000 0.493 69 V N 5.479 125.460 119.914 0.112 0.000 2.638 69 V HA 0.430 4.550 4.120 0.001 0.000 0.306 69 V C -0.793 175.417 176.094 0.193 0.000 1.052 69 V CA -0.825 61.545 62.300 0.116 0.000 0.885 69 V CB 2.055 33.933 31.823 0.091 0.000 0.999 69 V HN 0.864 nan 8.190 nan 0.000 0.424 70 Q N 3.643 123.545 119.800 0.170 0.000 2.266 70 Q HA 0.794 5.134 4.340 0.001 0.000 0.261 70 Q C -1.065 175.015 176.000 0.134 0.000 0.985 70 Q CA -0.478 55.456 55.803 0.219 0.000 0.873 70 Q CB 2.086 31.025 28.738 0.335 0.000 1.306 70 Q HN 0.789 nan 8.270 nan 0.000 0.447 71 Y N -2.219 118.077 120.300 -0.007 0.000 2.656 71 Y HA 0.786 5.336 4.550 0.001 0.000 0.334 71 Y C -1.266 174.656 175.900 0.037 0.000 1.179 71 Y CA -1.313 56.649 58.100 -0.229 0.000 1.050 71 Y CB 1.596 39.781 38.460 -0.457 0.000 1.308 71 Y HN 0.454 nan 8.280 nan 0.000 0.456 72 R N 0.937 121.550 120.500 0.189 0.000 2.740 72 R HA 0.447 4.788 4.340 0.001 0.000 0.273 72 R C -1.972 174.464 176.300 0.225 0.000 0.998 72 R CA -1.157 55.086 56.100 0.238 0.000 0.900 72 R CB 2.389 33.033 30.300 0.572 0.000 1.223 72 R HN 0.731 nan 8.270 nan 0.000 0.466 73 Y N 1.602 122.121 120.300 0.365 0.000 2.320 73 Y HA 0.422 4.973 4.550 0.001 0.000 0.324 73 Y C 0.223 176.439 175.900 0.528 0.000 1.190 73 Y CA -0.293 58.014 58.100 0.345 0.000 1.215 73 Y CB 0.815 39.472 38.460 0.327 0.000 1.221 73 Y HN 0.453 nan 8.280 nan 0.000 0.486 74 F N -0.134 120.089 119.950 0.455 0.000 2.629 74 F HA 0.728 5.255 4.527 0.001 0.000 0.316 74 F C -1.421 174.434 175.800 0.091 0.000 1.081 74 F CA -1.625 56.485 58.000 0.183 0.000 0.954 74 F CB 1.654 40.238 39.000 -0.694 0.000 1.337 74 F HN 0.338 nan 8.300 nan 0.000 0.474 75 K N 1.574 122.041 120.400 0.111 0.000 2.244 75 K HA 0.890 5.210 4.320 0.001 0.000 0.260 75 K C -0.748 175.864 176.600 0.020 0.000 0.951 75 K CA -0.576 55.545 56.287 -0.277 0.000 0.826 75 K CB 1.729 33.811 32.500 -0.697 0.000 1.108 75 K HN 1.167 nan 8.250 nan 0.000 0.433 76 G N 1.898 110.659 108.800 -0.065 0.000 2.561 76 G HA2 0.377 4.338 3.960 0.001 0.000 0.310 76 G HA3 0.377 4.338 3.960 0.001 0.000 0.310 76 G C -2.078 172.702 174.900 -0.200 0.000 1.292 76 G CA -0.816 44.309 45.100 0.041 0.000 0.811 76 G HN 0.465 nan 8.290 nan 0.000 0.482 77 Y N -0.675 119.640 120.300 0.026 0.000 2.376 77 Y HA 0.629 5.180 4.550 0.001 0.000 0.340 77 Y C -0.755 175.127 175.900 -0.030 0.000 0.965 77 Y CA -0.505 57.621 58.100 0.043 0.000 1.078 77 Y CB 2.350 40.802 38.460 -0.013 0.000 1.193 77 Y HN 0.321 nan 8.280 nan 0.000 0.452 78 F N 4.707 124.739 119.950 0.136 0.000 2.311 78 F HA 0.477 5.005 4.527 0.001 0.000 0.371 78 F C -0.453 175.407 175.800 0.100 0.000 1.083 78 F CA -0.527 57.536 58.000 0.106 0.000 1.113 78 F CB 0.460 39.502 39.000 0.070 0.000 1.349 78 F HN 0.199 nan 8.300 nan 0.000 0.470 79 L N 2.305 123.632 121.223 0.172 0.000 2.331 79 L HA 0.531 4.872 4.340 0.001 0.000 0.268 79 L C 0.141 177.069 176.870 0.097 0.000 1.015 79 L CA -1.275 53.638 54.840 0.122 0.000 0.807 79 L CB 0.947 43.047 42.059 0.067 0.000 1.293 79 L HN 0.304 nan 8.230 nan 0.000 0.451 80 E N 0.673 120.916 120.200 0.073 0.000 2.318 80 E HA 0.329 4.679 4.350 0.001 0.000 0.265 80 E C -2.277 174.345 176.600 0.038 0.000 1.069 80 E CA -1.878 54.556 56.400 0.057 0.000 0.893 80 E CB 0.252 29.980 29.700 0.048 0.000 1.076 80 E HN 0.265 nan 8.360 nan 0.000 0.414 81 P HA 0.041 nan 4.420 nan 0.000 0.267 81 P C 0.407 177.716 177.300 0.015 0.000 1.200 81 P CA 0.103 63.216 63.100 0.022 0.000 0.772 81 P CB 0.638 32.352 31.700 0.023 0.000 0.855 82 K N -0.300 120.105 120.400 0.008 0.000 2.228 82 K HA 0.013 4.334 4.320 0.001 0.000 0.202 82 K C 1.156 177.759 176.600 0.005 0.000 1.051 82 K CA 1.007 57.296 56.287 0.003 0.000 0.960 82 K CB 0.094 32.593 32.500 -0.002 0.000 0.743 82 K HN 0.489 nan 8.250 nan 0.000 0.458 89 Q N 0.991 120.801 119.800 0.017 0.000 2.292 89 Q HA 0.671 5.011 4.340 0.001 0.000 0.270 89 Q C -1.488 174.461 176.000 -0.085 0.000 1.024 89 Q CA -0.469 55.320 55.803 -0.023 0.000 0.768 89 Q CB 2.448 31.177 28.738 -0.015 0.000 1.250 89 Q HN 0.498 nan 8.270 nan 0.000 0.447 90 V N 4.064 123.885 119.914 -0.156 0.000 2.409 90 V HA 0.472 4.593 4.120 0.001 0.000 0.291 90 V C -0.695 175.269 176.094 -0.217 0.000 1.020 90 V CA -0.615 61.487 62.300 -0.331 0.000 0.848 90 V CB 1.246 32.782 31.823 -0.478 0.000 0.990 90 V HN 0.614 nan 8.190 nan 0.000 0.430 91 I N 5.381 125.858 120.570 -0.154 0.000 2.382 91 I HA 0.363 4.533 4.170 0.001 0.000 0.286 91 I C 0.001 176.069 176.117 -0.081 0.000 1.002 91 I CA -0.270 60.975 61.300 -0.090 0.000 1.135 91 I CB 1.906 39.888 38.000 -0.030 0.000 1.288 91 I HN 0.296 nan 8.210 nan 0.000 0.448 92 V N 5.949 125.710 119.914 -0.255 0.000 2.488 92 V HA 0.056 4.176 4.120 0.001 0.000 0.277 92 V C 1.349 177.402 176.094 -0.067 0.000 1.046 92 V CA -0.016 62.046 62.300 -0.398 0.000 0.986 92 V CB 0.716 32.012 31.823 -0.878 0.000 0.989 92 V HN 0.845 nan 8.190 nan 0.000 0.475 93 H N 4.648 123.684 119.070 -0.056 0.000 2.370 93 H HA 0.258 4.815 4.556 0.001 0.000 0.304 93 H C 0.780 176.116 175.328 0.014 0.000 1.055 93 H CA 0.588 56.646 56.048 0.017 0.000 1.373 93 H CB 0.664 30.469 29.762 0.072 0.000 1.423 93 H HN 0.517 nan 8.280 nan 0.000 0.533 94 K N 0.230 120.512 120.400 -0.197 0.000 2.565 94 K HA 0.124 4.444 4.320 0.001 0.000 0.251 94 K C -1.981 174.708 176.600 0.148 0.000 0.956 94 K CA -0.556 55.657 56.287 -0.124 0.000 0.809 94 K CB 1.542 33.846 32.500 -0.326 0.000 1.267 94 K HN 0.086 nan 8.250 nan 0.000 0.438 95 W N 2.481 123.895 121.300 0.191 0.000 2.237 95 W HA 0.245 4.905 4.660 0.001 0.000 0.335 95 W C 0.555 177.176 176.519 0.170 0.000 1.230 95 W CA -0.220 57.281 57.345 0.260 0.000 1.253 95 W CB 0.592 30.115 29.460 0.106 0.000 1.129 95 W HN 0.432 nan 8.180 nan 0.000 0.590 96 E N 0.986 121.342 120.200 0.259 0.000 2.534 96 E HA -0.081 4.270 4.350 0.001 0.000 0.264 96 E C 0.898 177.430 176.600 -0.113 0.000 0.981 96 E CA 0.470 56.692 56.400 -0.298 0.000 0.948 96 E CB 0.476 29.985 29.700 -0.319 0.000 0.934 96 E HN 0.465 nan 8.360 nan 0.000 0.459 97 T N 0.574 115.037 114.554 -0.151 0.000 2.589 97 T HA -0.094 4.256 4.350 0.001 0.000 0.342 97 T C 0.374 175.031 174.700 -0.071 0.000 1.044 97 T CA -0.259 61.809 62.100 -0.053 0.000 1.020 97 T CB 0.100 69.006 68.868 0.064 0.000 1.070 97 T HN 0.432 nan 8.240 nan 0.000 0.524 98 H N 1.461 120.523 119.070 -0.014 0.000 4.436 98 H HA 0.381 4.938 4.556 0.001 0.000 0.198 98 H C -0.217 175.092 175.328 -0.030 0.000 1.153 98 H CA 0.322 56.358 56.048 -0.021 0.000 1.483 98 H CB -1.725 28.029 29.762 -0.012 0.000 1.703 98 H HN 0.526 nan 8.280 nan 0.000 0.788 99 L N -1.359 119.871 121.223 0.012 0.000 2.506 99 L HA 0.412 4.752 4.340 0.001 0.000 0.257 99 L C -0.493 176.351 176.870 -0.043 0.000 0.964 99 L CA -1.325 53.510 54.840 -0.008 0.000 0.836 99 L CB 1.700 43.750 42.059 -0.015 0.000 1.384 99 L HN 0.113 nan 8.230 nan 0.000 0.410 100 Q N 1.284 121.059 119.800 -0.043 0.000 2.432 100 Q HA 0.294 4.635 4.340 0.001 0.000 0.264 100 Q C -2.100 173.853 176.000 -0.079 0.000 1.035 100 Q CA -1.267 54.498 55.803 -0.063 0.000 0.908 100 Q CB -0.058 28.651 28.738 -0.047 0.000 1.280 100 Q HN 0.492 nan 8.270 nan 0.000 0.455 101 P HA -0.038 nan 4.420 nan 0.000 0.265 101 P C -0.764 176.462 177.300 -0.124 0.000 1.193 101 P CA 0.399 63.454 63.100 -0.075 0.000 0.765 101 P CB 0.554 32.234 31.700 -0.032 0.000 0.823 102 R N 1.176 121.501 120.500 -0.292 0.000 2.679 102 R HA 0.528 4.868 4.340 0.001 0.000 0.269 102 R C 0.378 176.431 176.300 -0.412 0.000 1.076 102 R CA -0.060 55.757 56.100 -0.472 0.000 1.160 102 R CB 0.434 30.175 30.300 -0.933 0.000 1.054 102 R HN 0.426 nan 8.270 nan 0.000 0.507 103 S N 1.050 116.662 115.700 -0.146 0.000 2.541 103 S HA 0.637 5.107 4.470 0.001 0.000 0.271 103 S C -1.325 173.425 174.600 0.250 0.000 1.133 103 S CA -0.810 57.446 58.200 0.094 0.000 0.876 103 S CB 1.202 64.442 63.200 0.066 0.000 1.105 103 S HN 0.540 nan 8.310 nan 0.000 0.470 104 I N 2.378 123.124 120.570 0.294 0.000 2.752 104 I HA 0.519 4.689 4.170 0.001 0.000 0.295 104 I C -1.426 174.780 176.117 0.148 0.000 1.219 104 I CA -0.283 61.157 61.300 0.234 0.000 1.030 104 I CB 2.355 40.532 38.000 0.294 0.000 1.259 104 I HN 0.645 nan 8.210 nan 0.000 0.423 105 T N 7.230 121.842 114.554 0.097 0.000 2.977 105 T HA 0.426 4.776 4.350 0.001 0.000 0.346 105 T C -2.611 172.115 174.700 0.044 0.000 1.140 105 T CA -1.011 61.128 62.100 0.066 0.000 1.040 105 T CB 0.946 69.846 68.868 0.052 0.000 1.046 105 T HN 0.326 nan 8.240 nan 0.000 0.494 106 P HA 0.348 nan 4.420 nan 0.000 0.276 106 P C 0.120 177.423 177.300 0.005 0.000 1.235 106 P CA -0.328 62.776 63.100 0.008 0.000 0.772 106 P CB 0.944 32.643 31.700 -0.001 0.000 0.871 107 L N 0.528 121.750 121.223 -0.003 0.000 2.685 107 L HA 0.252 4.592 4.340 0.001 0.000 0.235 107 L C 0.775 177.640 176.870 -0.008 0.000 1.070 107 L CA 0.237 55.076 54.840 -0.001 0.000 0.888 107 L CB 0.061 42.121 42.059 0.002 0.000 1.203 107 L HN 0.266 nan 8.230 nan 0.000 0.499 108 E N -0.471 119.720 120.200 -0.016 0.000 2.250 108 E HA 0.243 4.593 4.350 0.001 0.000 0.265 108 E C 0.901 177.486 176.600 -0.025 0.000 1.033 108 E CA -0.079 56.309 56.400 -0.020 0.000 0.888 108 E CB 1.446 31.131 29.700 -0.025 0.000 1.151 108 E HN -0.145 nan 8.360 nan 0.000 0.412 109 S N 0.587 116.273 115.700 -0.023 0.000 2.406 109 S HA -0.020 4.450 4.470 0.001 0.000 0.228 109 S C 0.036 174.616 174.600 -0.034 0.000 1.020 109 S CA 0.942 59.127 58.200 -0.024 0.000 0.965 109 S CB 0.051 63.239 63.200 -0.019 0.000 0.798 109 S HN 0.329 nan 8.310 nan 0.000 0.488 110 E N 0.215 120.392 120.200 -0.040 0.000 2.246 110 E HA 0.571 4.921 4.350 0.001 0.000 0.266 110 E C -1.133 175.428 176.600 -0.065 0.000 0.880 110 E CA -0.236 56.133 56.400 -0.052 0.000 0.762 110 E CB 2.120 31.795 29.700 -0.042 0.000 1.180 110 E HN 0.193 nan 8.360 nan 0.000 0.416 111 I N 3.143 123.655 120.570 -0.097 0.000 2.656 111 I HA 0.423 4.594 4.170 0.001 0.000 0.292 111 I C -0.545 175.476 176.117 -0.160 0.000 1.144 111 I CA -0.720 60.508 61.300 -0.120 0.000 1.038 111 I CB 2.163 40.077 38.000 -0.143 0.000 1.244 111 I HN 0.325 nan 8.210 nan 0.000 0.420 112 I N 6.118 126.611 120.570 -0.128 0.000 2.382 112 I HA 0.392 4.562 4.170 0.001 0.000 0.286 112 I C -0.667 175.377 176.117 -0.122 0.000 1.002 112 I CA -0.628 60.594 61.300 -0.130 0.000 1.135 112 I CB 1.581 39.537 38.000 -0.074 0.000 1.288 112 I HN 0.264 nan 8.210 nan 0.000 0.448 113 I N 5.244 125.711 120.570 -0.172 0.000 2.330 113 I HA 0.195 4.365 4.170 0.001 0.000 0.286 113 I C -0.275 175.867 176.117 0.042 0.000 1.025 113 I CA -0.148 61.109 61.300 -0.071 0.000 1.197 113 I CB 1.107 39.030 38.000 -0.129 0.000 1.358 113 I HN 0.527 nan 8.210 nan 0.000 0.467 114 D N 5.817 126.248 120.400 0.052 0.000 2.428 114 D HA 0.151 4.792 4.640 0.001 0.000 0.221 114 D C 0.400 176.756 176.300 0.093 0.000 1.123 114 D CA -0.138 53.898 54.000 0.060 0.000 0.869 114 D CB 0.974 41.789 40.800 0.025 0.000 1.032 114 D HN 0.311 nan 8.370 nan 0.000 0.506 115 D N 2.983 123.463 120.400 0.134 0.000 2.328 115 D HA 0.161 4.802 4.640 0.001 0.000 0.226 115 D C 1.448 177.777 176.300 0.048 0.000 1.066 115 D CA 0.540 54.634 54.000 0.155 0.000 0.861 115 D CB 0.371 41.387 40.800 0.359 0.000 0.912 115 D HN 0.725 nan 8.370 nan 0.000 0.521 116 G N 0.995 109.800 108.800 0.009 0.000 2.536 116 G HA2 -0.262 3.698 3.960 0.001 0.000 0.277 116 G HA3 -0.262 3.698 3.960 0.001 0.000 0.277 116 G C -0.074 174.801 174.900 -0.042 0.000 1.155 116 G CA -0.392 44.704 45.100 -0.007 0.000 0.960 116 G HN 0.218 nan 8.290 nan 0.000 0.544 117 Q N 0.065 119.853 119.800 -0.020 0.000 2.256 117 Q HA 0.552 4.892 4.340 0.001 0.000 0.257 117 Q C -0.346 175.656 176.000 0.004 0.000 0.936 117 Q CA -0.780 55.020 55.803 -0.005 0.000 0.903 117 Q CB 1.664 30.423 28.738 0.034 0.000 1.263 117 Q HN 0.540 nan 8.270 nan 0.000 0.440 118 F N 1.372 121.229 119.950 -0.154 0.000 2.590 118 F HA 0.199 4.727 4.527 0.001 0.000 0.389 118 F C 1.317 177.134 175.800 0.029 0.000 1.049 118 F CA 1.916 59.855 58.000 -0.103 0.000 1.199 118 F CB 0.204 39.153 39.000 -0.086 0.000 1.058 118 F HN 0.838 nan 8.300 nan 0.000 0.556 119 G N 5.377 113.908 108.800 -0.448 0.000 2.176 119 G HA2 -0.239 3.721 3.960 0.001 0.000 0.232 119 G HA3 -0.239 3.721 3.960 0.001 0.000 0.232 119 G C -0.111 174.742 174.900 -0.078 0.000 0.986 119 G CA 0.099 45.045 45.100 -0.256 0.000 0.643 119 G HN 0.713 nan 8.290 nan 0.000 0.522 120 I N 0.000 120.541 120.570 -0.049 0.000 2.984 120 I HA 0.000 4.170 4.170 0.001 0.000 0.288 120 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 120 I CB 0.000 38.010 38.000 0.016 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494