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 2uxc_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 2.152 122.083 119.914 0.029 0.000 2.572 2 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 2 V C -0.267 175.822 176.094 -0.008 0.000 1.039 2 V CA 0.439 62.744 62.300 0.008 0.000 1.055 2 V CB 0.326 32.168 31.823 0.032 0.000 0.969 2 V HN 0.851 nan 8.190 nan 0.000 0.482 3 K N 5.926 126.301 120.400 -0.042 0.000 2.352 3 K HA 0.657 4.977 4.320 -0.000 0.000 0.240 3 K C -1.151 175.399 176.600 -0.084 0.000 1.017 3 K CA -0.917 55.346 56.287 -0.039 0.000 0.851 3 K CB 2.442 34.932 32.500 -0.018 0.000 1.261 3 K HN 0.615 nan 8.250 nan 0.000 0.451 4 I N 2.991 123.530 120.570 -0.053 0.000 2.420 4 I HA 0.324 4.494 4.170 -0.000 0.000 0.282 4 I C -0.075 176.018 176.117 -0.040 0.000 1.019 4 I CA -0.533 60.725 61.300 -0.070 0.000 1.130 4 I CB 1.002 38.981 38.000 -0.034 0.000 1.262 4 I HN 0.620 nan 8.210 nan 0.000 0.454 5 R N 4.618 125.092 120.500 -0.043 0.000 2.962 5 R HA 0.708 5.048 4.340 -0.000 0.000 0.256 5 R C -1.861 174.440 176.300 0.002 0.000 1.199 5 R CA -0.963 55.125 56.100 -0.020 0.000 1.012 5 R CB 1.162 31.459 30.300 -0.004 0.000 1.289 5 R HN 0.166 nan 8.270 nan 0.000 0.462 6 L N 0.744 121.981 121.223 0.024 0.000 2.325 6 L HA 0.669 5.009 4.340 -0.000 0.000 0.279 6 L C -0.404 176.600 176.870 0.223 0.000 1.054 6 L CA -0.303 54.601 54.840 0.106 0.000 0.804 6 L CB 1.603 43.629 42.059 -0.056 0.000 1.200 6 L HN 0.858 nan 8.230 nan 0.000 0.436 7 A N 3.248 126.286 122.820 0.362 0.000 2.343 7 A HA 0.619 4.939 4.320 -0.000 0.000 0.308 7 A C -0.325 177.523 177.584 0.441 0.000 1.092 7 A CA -0.758 51.498 52.037 0.366 0.000 0.751 7 A CB 0.853 20.120 19.000 0.445 0.000 1.203 7 A HN 0.539 nan 8.150 nan 0.000 0.452 8 R N 1.973 122.576 120.500 0.171 0.000 2.370 8 R HA 0.301 4.641 4.340 -0.000 0.000 0.309 8 R C -0.936 175.206 176.300 -0.264 0.000 1.059 8 R CA 0.420 56.473 56.100 -0.078 0.000 0.981 8 R CB -0.012 30.226 30.300 -0.103 0.000 0.972 8 R HN 0.796 nan 8.270 nan 0.000 0.437 9 F N 0.415 120.300 119.950 -0.109 0.000 2.871 9 F HA 0.187 4.714 4.527 -0.000 0.000 0.344 9 F C 1.692 177.464 175.800 -0.046 0.000 1.078 9 F CA 0.055 58.032 58.000 -0.038 0.000 1.149 9 F CB 0.541 39.549 39.000 0.014 0.000 1.087 9 F HN 0.684 nan 8.300 nan 0.000 0.557 10 G N 0.247 109.094 108.800 0.078 0.000 2.622 10 G HA2 0.294 4.254 3.960 -0.000 0.000 0.156 10 G HA3 0.294 4.254 3.960 -0.000 0.000 0.156 10 G C 0.048 174.968 174.900 0.034 0.000 1.775 10 G CA 0.726 45.895 45.100 0.115 0.000 0.928 10 G HN 0.223 nan 8.290 nan 0.000 0.384 11 S N -2.331 113.375 115.700 0.010 0.000 2.672 11 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 11 S C -0.936 173.628 174.600 -0.060 0.000 1.171 11 S CA -0.814 57.373 58.200 -0.023 0.000 0.817 11 S CB 1.562 64.763 63.200 0.000 0.000 1.150 11 S HN 0.647 nan 8.310 nan 0.000 0.478 12 K N 0.970 121.310 120.400 -0.100 0.000 2.447 12 K HA 0.057 4.377 4.320 -0.000 0.000 0.281 12 K C -0.249 176.250 176.600 -0.167 0.000 1.031 12 K CA 0.413 56.559 56.287 -0.234 0.000 1.019 12 K CB -0.135 32.190 32.500 -0.292 0.000 0.918 12 K HN 0.738 nan 8.250 nan 0.000 0.476 13 H N 0.576 119.635 119.070 -0.018 0.000 3.395 13 H HA -0.212 4.344 4.556 -0.000 0.000 0.222 13 H C -0.531 174.783 175.328 -0.024 0.000 1.099 13 H CA 1.361 57.397 56.048 -0.019 0.000 1.182 13 H CB -1.394 28.360 29.762 -0.013 0.000 1.188 13 H HN 0.720 nan 8.280 nan 0.000 0.317 14 N N 0.830 119.567 118.700 0.062 0.000 2.644 14 N HA 0.157 4.897 4.740 -0.000 0.000 0.313 14 N C -2.753 172.780 175.510 0.039 0.000 1.863 14 N CA -1.438 51.650 53.050 0.062 0.000 0.918 14 N CB 0.798 39.347 38.487 0.104 0.000 1.320 14 N HN 0.061 nan 8.380 nan 0.000 0.490 15 P HA 0.104 nan 4.420 nan 0.000 0.269 15 P C -1.027 176.022 177.300 -0.419 0.000 1.209 15 P CA 0.409 63.352 63.100 -0.261 0.000 0.776 15 P CB 0.758 32.278 31.700 -0.300 0.000 0.876 16 H N 0.372 119.242 119.070 -0.333 0.000 3.240 16 H HA 0.360 4.916 4.556 -0.000 0.000 0.329 16 H C -0.704 174.548 175.328 -0.128 0.000 1.024 16 H CA -0.152 55.808 56.048 -0.145 0.000 1.487 16 H CB 0.409 30.147 29.762 -0.040 0.000 1.909 16 H HN 0.284 nan 8.280 nan 0.000 0.465 17 Y N 0.976 121.415 120.300 0.232 0.000 2.458 17 Y HA 0.599 5.149 4.550 -0.000 0.000 0.322 17 Y C 0.559 176.630 175.900 0.285 0.000 1.259 17 Y CA -0.883 57.396 58.100 0.298 0.000 1.302 17 Y CB 1.162 39.790 38.460 0.281 0.000 1.314 17 Y HN 0.288 nan 8.280 nan 0.000 0.509 18 R N 1.033 121.784 120.500 0.418 0.000 2.494 18 R HA 0.451 4.791 4.340 -0.000 0.000 0.305 18 R C -1.561 174.813 176.300 0.124 0.000 0.959 18 R CA -0.986 55.218 56.100 0.174 0.000 0.864 18 R CB 1.572 31.825 30.300 -0.078 0.000 1.159 18 R HN 0.471 nan 8.270 nan 0.000 0.446 19 I N 3.378 123.988 120.570 0.068 0.000 2.436 19 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 19 I C -0.084 175.963 176.117 -0.116 0.000 1.083 19 I CA 0.302 61.600 61.300 -0.004 0.000 1.372 19 I CB 0.976 38.962 38.000 -0.024 0.000 1.408 19 I HN 0.235 nan 8.210 nan 0.000 0.516 20 V N 7.053 126.879 119.914 -0.147 0.000 3.001 20 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 20 V C -0.482 175.475 176.094 -0.228 0.000 1.099 20 V CA -0.831 61.301 62.300 -0.279 0.000 0.989 20 V CB 2.632 34.235 31.823 -0.366 0.000 1.040 20 V HN 0.241 nan 8.190 nan 0.000 0.434 21 V N 2.568 122.299 119.914 -0.305 0.000 2.313 21 V HA 0.622 4.742 4.120 -0.000 0.000 0.278 21 V C -0.009 175.909 176.094 -0.293 0.000 1.017 21 V CA -0.013 62.027 62.300 -0.433 0.000 0.823 21 V CB 1.199 32.432 31.823 -0.983 0.000 1.010 21 V HN 0.992 nan 8.190 nan 0.000 0.443 22 T N 2.451 116.904 114.554 -0.168 0.000 2.864 22 T HA 0.293 4.643 4.350 -0.000 0.000 0.299 22 T C -1.210 173.458 174.700 -0.054 0.000 1.166 22 T CA -0.554 61.510 62.100 -0.061 0.000 1.007 22 T CB 1.908 70.809 68.868 0.054 0.000 1.219 22 T HN 0.717 nan 8.240 nan 0.000 0.506 23 D N 1.314 121.704 120.400 -0.018 0.000 2.424 23 D HA 0.238 4.878 4.640 -0.000 0.000 0.244 23 D C 1.373 177.675 176.300 0.005 0.000 1.134 23 D CA 0.339 54.337 54.000 -0.003 0.000 0.881 23 D CB 1.586 42.393 40.800 0.012 0.000 1.191 23 D HN 0.673 nan 8.370 nan 0.000 0.445 24 A N 5.239 128.062 122.820 0.005 0.000 1.948 24 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 24 A C 2.049 179.640 177.584 0.013 0.000 1.177 24 A CA 1.370 53.412 52.037 0.008 0.000 0.636 24 A CB -0.240 18.765 19.000 0.009 0.000 0.815 24 A HN 0.730 nan 8.150 nan 0.000 0.449 25 R N -1.087 119.421 120.500 0.014 0.000 2.316 25 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 25 R C 1.282 177.592 176.300 0.016 0.000 1.029 25 R CA 0.215 56.323 56.100 0.014 0.000 1.018 25 R CB -0.121 30.188 30.300 0.014 0.000 0.888 25 R HN 0.497 nan 8.270 nan 0.000 0.471 26 R N 1.746 122.258 120.500 0.020 0.000 2.577 26 R HA 0.102 4.442 4.340 -0.000 0.000 0.269 26 R C -0.253 176.063 176.300 0.027 0.000 1.084 26 R CA -0.378 55.736 56.100 0.024 0.000 1.163 26 R CB 0.660 30.979 30.300 0.032 0.000 1.100 26 R HN -0.112 nan 8.270 nan 0.000 0.547 27 K N 1.375 121.789 120.400 0.023 0.000 2.402 27 K HA -0.132 4.188 4.320 -0.000 0.000 0.265 27 K C 1.324 177.945 176.600 0.036 0.000 0.978 27 K CA 0.509 56.808 56.287 0.020 0.000 0.913 27 K CB 0.357 32.862 32.500 0.008 0.000 0.954 27 K HN 0.629 nan 8.250 nan 0.000 0.511 28 R N 0.486 121.007 120.500 0.034 0.000 2.073 28 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 28 R C 0.380 176.725 176.300 0.075 0.000 1.120 28 R CA 1.554 57.689 56.100 0.058 0.000 0.967 28 R CB -0.022 30.314 30.300 0.059 0.000 0.862 28 R HN 0.470 nan 8.270 nan 0.000 0.436 29 D N 0.932 121.341 120.400 0.015 0.000 2.328 29 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 29 D C 0.643 176.952 176.300 0.015 0.000 1.066 29 D CA 0.585 54.556 54.000 -0.047 0.000 0.861 29 D CB 0.435 41.119 40.800 -0.193 0.000 0.912 29 D HN 0.454 nan 8.370 nan 0.000 0.521 30 G N 0.393 109.225 108.800 0.052 0.000 2.529 30 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.277 30 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.277 30 G C 0.123 175.063 174.900 0.065 0.000 1.383 30 G CA -0.642 44.483 45.100 0.043 0.000 1.050 30 G HN 0.091 nan 8.290 nan 0.000 0.526 31 K N 0.694 121.094 120.400 0.000 0.000 2.294 31 K HA 0.129 4.449 4.320 -0.000 0.000 0.288 31 K C -0.239 176.336 176.600 -0.041 0.000 1.072 31 K CA -0.327 55.907 56.287 -0.088 0.000 0.960 31 K CB -0.300 32.155 32.500 -0.076 0.000 1.043 31 K HN 0.471 nan 8.250 nan 0.000 0.455 32 Y N 2.182 122.507 120.300 0.042 0.000 2.286 32 Y HA 0.237 4.787 4.550 -0.000 0.000 0.347 32 Y C 1.106 176.995 175.900 -0.017 0.000 1.351 32 Y CA -0.895 57.207 58.100 0.003 0.000 1.640 32 Y CB 0.276 38.741 38.460 0.009 0.000 1.560 32 Y HN 0.288 nan 8.280 nan 0.000 0.574 33 I N -0.845 119.850 120.570 0.208 0.000 3.081 33 I HA 0.152 4.322 4.170 -0.000 0.000 0.274 33 I C 0.090 176.313 176.117 0.175 0.000 1.178 33 I CA 0.716 62.069 61.300 0.090 0.000 1.460 33 I CB 0.331 38.274 38.000 -0.095 0.000 1.137 33 I HN 0.755 nan 8.210 nan 0.000 0.443 34 E N 1.227 121.560 120.200 0.223 0.000 2.478 34 E HA 0.172 4.522 4.350 -0.000 0.000 0.293 34 E C -1.188 175.409 176.600 -0.006 0.000 1.011 34 E CA -0.656 55.862 56.400 0.197 0.000 0.834 34 E CB 1.599 31.409 29.700 0.184 0.000 1.226 34 E HN -0.054 nan 8.360 nan 0.000 0.419 35 K N 4.682 125.086 120.400 0.007 0.000 2.205 35 K HA 0.381 4.701 4.320 -0.000 0.000 0.279 35 K C 0.531 177.103 176.600 -0.048 0.000 1.027 35 K CA -0.210 55.958 56.287 -0.198 0.000 0.932 35 K CB 0.526 32.956 32.500 -0.116 0.000 1.032 35 K HN 0.561 nan 8.250 nan 0.000 0.466 36 I N 0.139 120.667 120.570 -0.069 0.000 3.994 36 I HA 0.471 4.641 4.170 -0.000 0.000 0.323 36 I C 0.218 176.313 176.117 -0.036 0.000 1.501 36 I CA -0.654 60.643 61.300 -0.006 0.000 1.112 36 I CB 1.037 39.058 38.000 0.035 0.000 1.254 36 I HN 0.689 nan 8.210 nan 0.000 0.495 37 G N 1.248 110.026 108.800 -0.037 0.000 2.321 37 G HA2 0.469 4.429 3.960 -0.000 0.000 0.296 37 G HA3 0.469 4.429 3.960 -0.000 0.000 0.296 37 G C -2.110 172.823 174.900 0.054 0.000 1.287 37 G CA -0.198 44.850 45.100 -0.085 0.000 0.846 37 G HN 0.391 nan 8.290 nan 0.000 0.508 38 Y N -2.174 118.159 120.300 0.055 0.000 2.641 38 Y HA 0.810 5.360 4.550 -0.000 0.000 0.333 38 Y C -1.870 174.185 175.900 0.259 0.000 1.174 38 Y CA -2.146 56.030 58.100 0.128 0.000 1.057 38 Y CB 1.299 39.805 38.460 0.077 0.000 1.322 38 Y HN 1.330 nan 8.280 nan 0.000 0.457 39 Y N 1.848 122.398 120.300 0.416 0.000 2.479 39 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 39 Y C -1.983 174.162 175.900 0.409 0.000 1.055 39 Y CA -1.757 56.562 58.100 0.366 0.000 1.023 39 Y CB 2.135 40.750 38.460 0.259 0.000 1.287 39 Y HN 0.840 nan 8.280 nan 0.000 0.447 40 D N 8.060 128.452 120.400 -0.012 0.000 2.477 40 D HA 0.412 5.052 4.640 -0.000 0.000 0.239 40 D C -2.237 173.725 176.300 -0.564 0.000 1.102 40 D CA -2.627 51.210 54.000 -0.272 0.000 0.901 40 D CB 1.836 42.696 40.800 0.100 0.000 1.026 40 D HN 0.339 nan 8.370 nan 0.000 0.515 41 P HA -0.135 nan 4.420 nan 0.000 0.218 41 P C 0.597 177.728 177.300 -0.281 0.000 1.146 41 P CA 1.158 63.915 63.100 -0.572 0.000 0.820 41 P CB 0.230 31.795 31.700 -0.226 0.000 0.778 42 R N -1.383 118.939 120.500 -0.298 0.000 2.393 42 R HA 0.174 4.514 4.340 -0.000 0.000 0.244 42 R C 0.079 176.196 176.300 -0.305 0.000 0.920 42 R CA -0.258 55.692 56.100 -0.250 0.000 1.076 42 R CB -0.085 30.110 30.300 -0.177 0.000 1.119 42 R HN -0.025 nan 8.270 nan 0.000 0.524 43 K N 0.677 120.850 120.400 -0.378 0.000 3.311 43 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 43 K C 0.796 177.309 176.600 -0.145 0.000 0.927 43 K CA 1.243 57.255 56.287 -0.459 0.000 0.706 43 K CB -2.222 29.520 32.500 -1.265 0.000 1.418 43 K HN 0.437 nan 8.250 nan 0.000 0.459 44 T N -3.262 111.279 114.554 -0.022 0.000 3.098 44 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 44 T C 0.858 175.609 174.700 0.085 0.000 1.145 44 T CA 0.939 63.055 62.100 0.027 0.000 1.092 44 T CB -0.365 68.541 68.868 0.063 0.000 0.908 44 T HN 0.599 nan 8.240 nan 0.000 0.526 45 T N -2.642 112.008 114.554 0.160 0.000 2.843 45 T HA 0.519 4.869 4.350 -0.000 0.000 0.302 45 T C -2.579 172.313 174.700 0.320 0.000 1.232 45 T CA -1.547 60.667 62.100 0.191 0.000 1.009 45 T CB 2.041 71.014 68.868 0.175 0.000 1.254 45 T HN -0.238 nan 8.240 nan 0.000 0.504 46 P HA -0.008 nan 4.420 nan 0.000 0.222 46 P C 0.276 177.725 177.300 0.249 0.000 1.147 46 P CA 0.999 64.273 63.100 0.290 0.000 0.790 46 P CB 0.000 31.798 31.700 0.162 0.000 0.780 47 D N 0.430 120.964 120.400 0.224 0.000 3.110 47 D HA 0.009 4.649 4.640 -0.000 0.000 0.254 47 D C 0.775 177.239 176.300 0.274 0.000 1.283 47 D CA -0.769 53.327 54.000 0.160 0.000 0.944 47 D CB -0.735 40.175 40.800 0.183 0.000 1.066 47 D HN 0.259 nan 8.370 nan 0.000 0.496 48 W N 1.989 123.398 121.300 0.182 0.000 3.438 48 W HA 0.376 5.036 4.660 -0.000 0.000 0.322 48 W C -0.778 175.903 176.519 0.269 0.000 1.261 48 W CA -0.653 56.822 57.345 0.218 0.000 1.788 48 W CB -0.421 29.124 29.460 0.141 0.000 1.065 48 W HN 0.070 nan 8.180 nan 0.000 0.715 49 L N 1.637 122.787 121.223 -0.121 0.000 2.905 49 L HA 0.395 4.735 4.340 -0.000 0.000 0.260 49 L C -1.266 175.358 176.870 -0.410 0.000 0.933 49 L CA -0.786 53.918 54.840 -0.227 0.000 1.034 49 L CB 1.178 43.006 42.059 -0.384 0.000 1.550 49 L HN 0.015 nan 8.230 nan 0.000 0.480 50 K N 3.898 123.931 120.400 -0.611 0.000 2.426 50 K HA 0.942 5.262 4.320 -0.000 0.000 0.251 50 K C -2.013 174.324 176.600 -0.439 0.000 0.941 50 K CA -0.715 55.230 56.287 -0.570 0.000 0.808 50 K CB 2.483 34.513 32.500 -0.784 0.000 1.265 50 K HN 0.392 nan 8.250 nan 0.000 0.432 51 V N 2.936 122.687 119.914 -0.271 0.000 2.653 51 V HA 0.079 4.199 4.120 -0.000 0.000 0.298 51 V C -1.003 175.018 176.094 -0.122 0.000 1.097 51 V CA -0.964 61.228 62.300 -0.181 0.000 0.908 51 V CB 1.603 33.330 31.823 -0.160 0.000 1.024 51 V HN 0.913 nan 8.190 nan 0.000 0.435 52 D N 3.801 124.155 120.400 -0.077 0.000 2.540 52 D HA -0.019 4.621 4.640 -0.000 0.000 0.237 52 D C 1.430 177.710 176.300 -0.034 0.000 1.181 52 D CA 0.617 54.594 54.000 -0.040 0.000 1.119 52 D CB 1.285 42.086 40.800 0.002 0.000 1.119 52 D HN 0.528 nan 8.370 nan 0.000 0.498 53 V N 3.290 123.164 119.914 -0.066 0.000 2.370 53 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 53 V C 1.981 178.044 176.094 -0.052 0.000 1.068 53 V CA 2.504 64.755 62.300 -0.082 0.000 1.061 53 V CB -0.236 31.525 31.823 -0.103 0.000 0.656 53 V HN 0.389 nan 8.190 nan 0.000 0.455 54 E N 0.849 121.031 120.200 -0.031 0.000 2.085 54 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 54 E C 2.302 178.915 176.600 0.022 0.000 0.994 54 E CA 1.871 58.262 56.400 -0.015 0.000 0.801 54 E CB -0.476 29.213 29.700 -0.019 0.000 0.743 54 E HN 0.613 nan 8.360 nan 0.000 0.453 55 R N 0.019 120.548 120.500 0.049 0.000 2.073 55 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 55 R C 2.339 178.773 176.300 0.223 0.000 1.120 55 R CA 1.078 57.261 56.100 0.138 0.000 0.967 55 R CB -0.816 29.584 30.300 0.166 0.000 0.862 55 R HN 0.304 nan 8.270 nan 0.000 0.436 56 A N 1.569 124.463 122.820 0.124 0.000 1.908 56 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 56 A C 2.237 179.853 177.584 0.052 0.000 1.181 56 A CA 1.370 53.463 52.037 0.092 0.000 0.627 56 A CB -0.428 18.543 19.000 -0.048 0.000 0.818 56 A HN 0.242 nan 8.150 nan 0.000 0.445 57 R N -2.238 118.257 120.500 -0.008 0.000 2.096 57 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 57 R C 2.164 178.457 176.300 -0.012 0.000 1.127 57 R CA 1.661 57.739 56.100 -0.037 0.000 0.968 57 R CB -0.552 29.721 30.300 -0.045 0.000 0.861 57 R HN 0.762 nan 8.270 nan 0.000 0.440 58 Y N 0.110 120.351 120.300 -0.097 0.000 2.070 58 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 58 Y C 1.891 177.653 175.900 -0.230 0.000 1.148 58 Y CA 1.682 59.653 58.100 -0.214 0.000 1.125 58 Y CB -0.431 37.809 38.460 -0.368 0.000 0.975 58 Y HN 0.034 nan 8.280 nan 0.000 0.492 59 W N 0.569 121.759 121.300 -0.184 0.000 2.338 59 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 59 W C 2.320 178.700 176.519 -0.231 0.000 1.212 59 W CA 1.516 58.712 57.345 -0.249 0.000 1.264 59 W CB -0.593 28.855 29.460 -0.020 0.000 1.142 59 W HN 0.121 nan 8.180 nan 0.000 0.512 60 L N 0.268 121.524 121.223 0.054 0.000 2.083 60 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 60 L C 2.676 179.512 176.870 -0.057 0.000 1.083 60 L CA 1.658 56.513 54.840 0.026 0.000 0.752 60 L CB -1.093 40.986 42.059 0.034 0.000 0.899 60 L HN 0.039 nan 8.230 nan 0.000 0.433 61 S N -0.466 115.137 115.700 -0.162 0.000 2.474 61 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 61 S C 1.413 175.878 174.600 -0.224 0.000 0.997 61 S CA 0.926 59.018 58.200 -0.181 0.000 0.949 61 S CB -0.351 62.730 63.200 -0.198 0.000 0.766 61 S HN 0.336 nan 8.310 nan 0.000 0.517 62 V N -3.387 116.344 119.914 -0.304 0.000 3.427 62 V HA 0.772 4.892 4.120 -0.000 0.000 0.305 62 V C 1.299 177.358 176.094 -0.060 0.000 1.412 62 V CA -0.033 62.130 62.300 -0.227 0.000 1.086 62 V CB -0.556 31.029 31.823 -0.398 0.000 0.964 62 V HN 0.654 nan 8.190 nan 0.000 0.439 63 G N -0.061 108.729 108.800 -0.016 0.000 2.205 63 G HA2 0.041 4.001 3.960 -0.000 0.000 0.180 63 G HA3 0.041 4.001 3.960 -0.000 0.000 0.180 63 G C 0.413 175.355 174.900 0.070 0.000 1.004 63 G CA -0.038 45.082 45.100 0.033 0.000 0.670 63 G HN 1.459 nan 8.290 nan 0.000 0.496 64 A N -0.003 122.886 122.820 0.114 0.000 2.548 64 A HA 0.556 4.876 4.320 -0.000 0.000 0.247 64 A C 0.399 178.028 177.584 0.075 0.000 1.067 64 A CA 0.901 53.009 52.037 0.118 0.000 0.757 64 A CB 0.435 19.552 19.000 0.196 0.000 0.996 64 A HN 0.521 nan 8.150 nan 0.000 0.504 65 Q N 3.046 122.875 119.800 0.048 0.000 2.400 65 Q HA 0.399 4.739 4.340 -0.000 0.000 0.255 65 Q C -2.460 173.559 176.000 0.032 0.000 1.008 65 Q CA -2.072 53.756 55.803 0.041 0.000 0.841 65 Q CB 1.708 30.462 28.738 0.027 0.000 1.220 65 Q HN 0.567 nan 8.270 nan 0.000 0.474 66 P HA 0.066 nan 4.420 nan 0.000 0.275 66 P C -0.395 176.917 177.300 0.020 0.000 1.228 66 P CA -0.286 62.837 63.100 0.040 0.000 0.786 66 P CB 1.135 32.888 31.700 0.088 0.000 0.927 67 T N 1.767 116.322 114.554 0.002 0.000 2.748 67 T HA -0.000 4.350 4.350 -0.000 0.000 0.304 67 T C 1.327 176.020 174.700 -0.012 0.000 1.041 67 T CA 0.100 62.194 62.100 -0.009 0.000 1.033 67 T CB 0.017 68.872 68.868 -0.022 0.000 0.995 67 T HN 0.409 nan 8.240 nan 0.000 0.536 68 D N 1.172 121.560 120.400 -0.020 0.000 2.078 68 D HA -0.079 4.561 4.640 -0.000 0.000 0.193 68 D C 2.238 178.516 176.300 -0.035 0.000 0.990 68 D CA 1.476 55.460 54.000 -0.027 0.000 0.827 68 D CB -0.555 40.228 40.800 -0.028 0.000 0.975 68 D HN 0.514 nan 8.370 nan 0.000 0.451 69 T N 1.068 115.593 114.554 -0.049 0.000 2.849 69 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 69 T C 1.923 176.566 174.700 -0.095 0.000 1.066 69 T CA 1.317 63.369 62.100 -0.079 0.000 1.130 69 T CB -0.186 68.622 68.868 -0.100 0.000 0.864 69 T HN 0.198 nan 8.240 nan 0.000 0.481 70 A N 1.777 124.559 122.820 -0.063 0.000 1.855 70 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 70 A C 2.292 179.872 177.584 -0.006 0.000 1.191 70 A CA 1.718 53.725 52.037 -0.049 0.000 0.613 70 A CB -0.615 18.371 19.000 -0.024 0.000 0.829 70 A HN 0.440 nan 8.150 nan 0.000 0.442 71 R N -0.316 120.206 120.500 0.037 0.000 2.083 71 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 71 R C 2.449 178.820 176.300 0.118 0.000 1.137 71 R CA 1.798 57.977 56.100 0.131 0.000 0.951 71 R CB -0.381 29.956 30.300 0.061 0.000 0.851 71 R HN 0.545 nan 8.270 nan 0.000 0.434 72 R N 0.642 121.151 120.500 0.015 0.000 2.096 72 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 72 R C 2.252 178.540 176.300 -0.021 0.000 1.139 72 R CA 1.988 58.082 56.100 -0.010 0.000 0.952 72 R CB -0.369 29.904 30.300 -0.046 0.000 0.854 72 R HN 0.340 nan 8.270 nan 0.000 0.436 73 L N 0.526 121.699 121.223 -0.083 0.000 2.044 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 73 L C 2.605 179.426 176.870 -0.081 0.000 1.075 73 L CA 0.972 55.725 54.840 -0.144 0.000 0.747 73 L CB -0.504 41.398 42.059 -0.263 0.000 0.903 73 L HN 0.250 nan 8.230 nan 0.000 0.435 74 L N -0.273 120.931 121.223 -0.032 0.000 2.013 74 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 74 L C 2.897 179.762 176.870 -0.009 0.000 1.073 74 L CA 1.438 56.247 54.840 -0.053 0.000 0.753 74 L CB -0.558 41.468 42.059 -0.055 0.000 0.890 74 L HN 0.271 nan 8.230 nan 0.000 0.432 75 R N 0.211 120.834 120.500 0.206 0.000 2.083 75 R HA -0.251 4.089 4.340 -0.000 0.000 0.237 75 R C 2.327 178.680 176.300 0.087 0.000 1.137 75 R CA 1.901 58.173 56.100 0.287 0.000 0.951 75 R CB -0.285 30.181 30.300 0.276 0.000 0.851 75 R HN 0.382 nan 8.270 nan 0.000 0.434 76 Q N -0.445 119.370 119.800 0.025 0.000 2.449 76 Q HA -0.129 4.211 4.340 -0.000 0.000 0.214 76 Q C 0.553 176.516 176.000 -0.061 0.000 0.986 76 Q CA 1.513 57.303 55.803 -0.021 0.000 0.893 76 Q CB 0.053 28.764 28.738 -0.044 0.000 0.940 76 Q HN 0.448 nan 8.270 nan 0.000 0.477 77 A N -0.654 122.121 122.820 -0.075 0.000 2.574 77 A HA 0.460 4.780 4.320 -0.000 0.000 0.283 77 A C 0.946 178.478 177.584 -0.087 0.000 1.270 77 A CA 0.262 52.236 52.037 -0.105 0.000 0.945 77 A CB -0.068 18.847 19.000 -0.142 0.000 1.127 77 A HN 0.453 nan 8.150 nan 0.000 0.522 78 G N -0.709 108.063 108.800 -0.047 0.000 2.305 78 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 78 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 78 G C 0.804 175.645 174.900 -0.097 0.000 1.036 78 G CA 0.481 45.561 45.100 -0.034 0.000 0.887 78 G HN 0.750 nan 8.290 nan 0.000 0.505 79 V N -1.450 118.336 119.914 -0.214 0.000 2.667 79 V HA -0.008 4.112 4.120 -0.000 0.000 0.252 79 V C 2.152 177.940 176.094 -0.511 0.000 1.065 79 V CA 2.276 64.308 62.300 -0.447 0.000 1.083 79 V CB -0.507 30.865 31.823 -0.751 0.000 0.692 79 V HN 0.512 nan 8.190 nan 0.000 0.468 80 F N -1.129 118.808 119.950 -0.022 0.000 2.717 80 F HA 0.357 4.884 4.527 -0.000 0.000 0.297 80 F C 1.293 177.083 175.800 -0.017 0.000 1.113 80 F CA -0.698 57.292 58.000 -0.018 0.000 1.319 80 F CB -0.000 38.989 39.000 -0.018 0.000 1.097 80 F HN -0.159 nan 8.300 nan 0.000 0.595 81 R N 3.023 123.608 120.500 0.141 0.000 2.633 81 R HA -0.089 4.251 4.340 -0.000 0.000 0.357 81 R C 1.250 177.579 176.300 0.047 0.000 0.923 81 R CA 0.233 56.379 56.100 0.077 0.000 1.046 81 R CB -0.136 30.188 30.300 0.039 0.000 0.924 81 R HN 0.512 nan 8.270 nan 0.000 0.413 82 Q N 2.079 121.910 119.800 0.051 0.000 2.402 82 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 82 Q C -0.337 175.675 176.000 0.020 0.000 0.919 82 Q CA -0.201 55.622 55.803 0.033 0.000 0.923 82 Q CB 0.246 29.006 28.738 0.038 0.000 1.048 82 Q HN 0.418 nan 8.270 nan 0.000 0.515 83 E N 1.900 122.112 120.200 0.020 0.000 1.852 83 E HA -0.077 4.273 4.350 -0.000 0.000 0.244 83 E C -0.169 176.436 176.600 0.008 0.000 0.575 83 E CA 1.170 57.578 56.400 0.013 0.000 0.826 83 E CB -0.902 28.805 29.700 0.012 0.000 0.903 83 E HN 0.492 nan 8.360 nan 0.000 0.344 84 A N 0.000 122.824 122.820 0.007 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486