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 3hux_1_X DATA FIRST_RESID 2 DATA SEQUENCE KTAYDVILAP VLSEKAYAGF AEGKYTFWVH PKATKTEIKN AVETAFKVKV DATA SEQUENCE VKVNTLHVRG KKKRLGRYLG KRPDRKKAIV QVAPGQKIEA LEGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2 K CB 0.000 32.545 32.500 0.074 0.000 1.064 3 T N -0.667 113.881 114.554 -0.010 0.000 3.487 3 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 3 T C -0.075 174.607 174.700 -0.030 0.000 1.004 3 T CA 0.644 62.734 62.100 -0.017 0.000 0.977 3 T CB 0.158 69.022 68.868 -0.007 0.000 1.180 3 T HN 0.430 nan 8.240 nan 0.000 0.490 4 A N 0.694 123.474 122.820 -0.066 0.000 3.499 4 A HA 0.242 4.562 4.320 -0.000 0.000 0.076 4 A C -1.435 175.971 177.584 -0.297 0.000 1.316 4 A CA -0.351 51.589 52.037 -0.162 0.000 1.327 4 A CB -0.316 18.701 19.000 0.030 0.000 1.061 4 A HN 0.303 nan 8.150 nan 0.000 0.486 5 Y N 1.813 122.108 120.300 -0.008 0.000 2.685 5 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 5 Y C 0.155 176.056 175.900 0.003 0.000 0.961 5 Y CA -0.205 57.895 58.100 -0.001 0.000 1.330 5 Y CB 0.727 39.180 38.460 -0.011 0.000 1.269 5 Y HN 0.433 nan 8.280 nan 0.000 0.566 6 D N -1.329 119.125 120.400 0.091 0.000 2.500 6 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 6 D C 1.622 177.947 176.300 0.042 0.000 1.140 6 D CA 0.484 54.511 54.000 0.044 0.000 0.830 6 D CB 0.882 41.680 40.800 -0.004 0.000 1.055 6 D HN 0.253 nan 8.370 nan 0.000 0.512 7 V N 1.071 121.016 119.914 0.052 0.000 2.341 7 V HA 0.069 4.189 4.120 -0.000 0.000 0.240 7 V C 1.349 177.493 176.094 0.084 0.000 1.035 7 V CA 0.533 62.881 62.300 0.080 0.000 1.033 7 V CB 0.350 32.184 31.823 0.018 0.000 0.678 7 V HN 0.081 nan 8.190 nan 0.000 0.464 8 I N 1.508 122.102 120.570 0.040 0.000 2.406 8 I HA 0.038 4.208 4.170 -0.000 0.000 0.293 8 I C 0.921 177.125 176.117 0.144 0.000 1.101 8 I CA 0.249 61.571 61.300 0.036 0.000 1.334 8 I CB 0.690 38.656 38.000 -0.057 0.000 1.421 8 I HN 0.263 nan 8.210 nan 0.000 0.513 9 L N 6.660 128.001 121.223 0.197 0.000 2.249 9 L HA 0.315 4.655 4.340 -0.000 0.000 0.207 9 L C 0.911 177.933 176.870 0.255 0.000 1.090 9 L CA 0.334 55.301 54.840 0.212 0.000 0.802 9 L CB -0.158 42.033 42.059 0.221 0.000 0.947 9 L HN 0.777 nan 8.230 nan 0.000 0.453 10 A N -1.285 121.744 122.820 0.348 0.000 2.415 10 A HA 0.529 4.849 4.320 -0.000 0.000 0.294 10 A C -2.882 174.970 177.584 0.447 0.000 1.019 10 A CA -0.674 51.589 52.037 0.377 0.000 0.603 10 A CB 0.158 19.364 19.000 0.343 0.000 1.382 10 A HN -0.196 nan 8.150 nan 0.000 0.483 11 P HA 0.459 nan 4.420 nan 0.000 0.293 11 P C 1.039 178.396 177.300 0.095 0.000 1.291 11 P CA 0.116 63.332 63.100 0.194 0.000 0.867 11 P CB 1.482 33.304 31.700 0.203 0.000 1.074 12 V N 1.979 121.773 119.914 -0.201 0.000 2.214 12 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 12 V C 1.336 177.404 176.094 -0.043 0.000 1.051 12 V CA 1.134 63.229 62.300 -0.343 0.000 1.003 12 V CB -1.972 29.524 31.823 -0.546 0.000 0.635 12 V HN 0.514 nan 8.190 nan 0.000 0.447 13 L N 0.819 121.923 121.223 -0.199 0.000 3.243 13 L HA -0.091 4.249 4.340 -0.000 0.000 0.628 13 L C -0.147 176.555 176.870 -0.280 0.000 1.323 13 L CA 0.414 55.141 54.840 -0.188 0.000 1.069 13 L CB -1.958 40.175 42.059 0.123 0.000 1.771 13 L HN 0.926 nan 8.230 nan 0.000 0.864 14 S N -1.960 113.357 115.700 -0.639 0.000 2.540 14 S HA 0.560 5.030 4.470 -0.000 0.000 0.275 14 S C 0.590 174.871 174.600 -0.531 0.000 1.123 14 S CA -0.167 57.800 58.200 -0.388 0.000 0.907 14 S CB 2.800 65.855 63.200 -0.242 0.000 1.081 14 S HN 0.355 nan 8.310 nan 0.000 0.476 15 E N 2.744 122.824 120.200 -0.200 0.000 2.072 15 E HA -0.286 4.064 4.350 -0.000 0.000 0.218 15 E C 1.722 178.210 176.600 -0.186 0.000 1.051 15 E CA 2.472 58.828 56.400 -0.072 0.000 0.880 15 E CB -0.297 29.386 29.700 -0.029 0.000 0.783 15 E HN 0.785 nan 8.360 nan 0.000 0.473 16 K N -0.822 119.467 120.400 -0.184 0.000 2.228 16 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 16 K C 1.819 178.251 176.600 -0.280 0.000 1.045 16 K CA 1.417 57.589 56.287 -0.191 0.000 0.931 16 K CB -0.252 32.159 32.500 -0.147 0.000 0.727 16 K HN 0.260 nan 8.250 nan 0.000 0.458 17 A N -0.217 122.351 122.820 -0.420 0.000 1.935 17 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 17 A C 1.644 178.823 177.584 -0.675 0.000 1.178 17 A CA 0.630 52.375 52.037 -0.486 0.000 0.640 17 A CB -0.508 18.175 19.000 -0.528 0.000 0.825 17 A HN 0.325 nan 8.150 nan 0.000 0.447 18 Y N 0.226 120.119 120.300 -0.678 0.000 2.145 18 Y HA -0.086 4.464 4.550 -0.000 0.000 0.286 18 Y C 2.917 178.256 175.900 -0.936 0.000 1.145 18 Y CA 0.354 57.744 58.100 -1.183 0.000 1.148 18 Y CB -1.166 36.923 38.460 -0.618 0.000 0.981 18 Y HN 0.298 nan 8.280 nan 0.000 0.507 19 A N 0.260 122.884 122.820 -0.326 0.000 2.042 19 A HA -0.183 4.137 4.320 -0.000 0.000 0.222 19 A C 2.379 179.827 177.584 -0.226 0.000 1.167 19 A CA 1.779 53.685 52.037 -0.218 0.000 0.649 19 A CB -1.403 17.509 19.000 -0.147 0.000 0.809 19 A HN 0.467 nan 8.150 nan 0.000 0.457 20 G N -2.557 106.062 108.800 -0.301 0.000 3.327 20 G HA2 0.284 4.244 3.960 -0.000 0.000 0.240 20 G HA3 0.284 4.244 3.960 -0.000 0.000 0.240 20 G C 0.893 175.749 174.900 -0.073 0.000 1.222 20 G CA -0.045 44.947 45.100 -0.180 0.000 0.871 20 G HN 0.554 nan 8.290 nan 0.000 0.525 21 F N 0.456 120.249 119.950 -0.262 0.000 2.317 21 F HA 0.097 4.624 4.527 -0.000 0.000 0.293 21 F C 2.945 178.602 175.800 -0.239 0.000 1.085 21 F CA 0.150 57.915 58.000 -0.391 0.000 1.390 21 F CB 0.152 39.014 39.000 -0.230 0.000 1.077 21 F HN 0.262 nan 8.300 nan 0.000 0.517 22 A N 0.861 123.715 122.820 0.056 0.000 1.870 22 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 22 A C 0.722 178.308 177.584 0.003 0.000 1.224 22 A CA 1.411 53.463 52.037 0.026 0.000 0.650 22 A CB -1.162 17.839 19.000 0.002 0.000 0.836 22 A HN 0.418 nan 8.150 nan 0.000 0.454 23 E N -0.215 119.971 120.200 -0.023 0.000 2.316 23 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 23 E C 0.471 177.035 176.600 -0.060 0.000 1.029 23 E CA -0.011 56.373 56.400 -0.027 0.000 0.871 23 E CB 0.534 30.213 29.700 -0.034 0.000 1.022 23 E HN 0.343 nan 8.360 nan 0.000 0.418 24 G N 3.900 112.685 108.800 -0.026 0.000 2.894 24 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.265 24 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.265 24 G C -0.147 174.702 174.900 -0.085 0.000 0.735 24 G CA -0.054 45.031 45.100 -0.025 0.000 2.064 24 G HN 0.304 nan 8.290 nan 0.000 0.590 25 K N 1.529 121.775 120.400 -0.257 0.000 2.478 25 K HA 0.252 4.572 4.320 -0.000 0.000 0.236 25 K C -1.110 175.320 176.600 -0.283 0.000 1.021 25 K CA -0.499 55.686 56.287 -0.171 0.000 1.010 25 K CB 1.083 33.521 32.500 -0.102 0.000 1.331 25 K HN 0.347 nan 8.250 nan 0.000 0.470 26 Y N 0.455 120.717 120.300 -0.063 0.000 2.323 26 Y HA 0.219 4.769 4.550 -0.000 0.000 0.331 26 Y C 0.760 176.441 175.900 -0.365 0.000 1.092 26 Y CA -0.502 57.458 58.100 -0.234 0.000 1.150 26 Y CB 1.617 39.761 38.460 -0.525 0.000 1.200 26 Y HN 0.259 nan 8.280 nan 0.000 0.472 27 T N 4.910 119.266 114.554 -0.329 0.000 2.779 27 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 27 T C -1.062 173.312 174.700 -0.544 0.000 0.987 27 T CA -0.611 61.275 62.100 -0.356 0.000 0.966 27 T CB 0.048 68.731 68.868 -0.307 0.000 0.933 27 T HN 0.246 nan 8.240 nan 0.000 0.442 28 F N 0.107 119.958 119.950 -0.165 0.000 2.577 28 F HA 0.581 5.108 4.527 -0.000 0.000 0.318 28 F C -0.554 175.143 175.800 -0.171 0.000 1.065 28 F CA -2.059 55.858 58.000 -0.138 0.000 0.929 28 F CB 1.149 40.139 39.000 -0.017 0.000 1.237 28 F HN 0.531 nan 8.300 nan 0.000 0.468 29 W N 2.569 124.011 121.300 0.237 0.000 2.311 29 W HA 0.565 5.225 4.660 -0.000 0.000 0.310 29 W C -0.125 176.477 176.519 0.137 0.000 1.274 29 W CA -0.638 56.788 57.345 0.135 0.000 1.215 29 W CB 1.100 30.623 29.460 0.105 0.000 1.227 29 W HN 0.436 nan 8.180 nan 0.000 0.523 30 V N 0.921 121.029 119.914 0.323 0.000 3.103 30 V HA 0.447 4.567 4.120 -0.000 0.000 0.318 30 V C -0.362 175.855 176.094 0.205 0.000 1.114 30 V CA -1.279 61.144 62.300 0.206 0.000 1.020 30 V CB 1.399 33.282 31.823 0.100 0.000 1.085 30 V HN 0.513 nan 8.190 nan 0.000 0.446 31 H N 4.459 123.575 119.070 0.077 0.000 3.091 31 H HA 0.309 4.865 4.556 0.000 0.000 0.289 31 H C -1.547 173.806 175.328 0.041 0.000 0.995 31 H CA -1.032 55.050 56.048 0.057 0.000 1.461 31 H CB 1.022 30.809 29.762 0.042 0.000 1.510 31 H HN 0.542 nan 8.280 nan 0.000 0.546 32 P HA -0.285 nan 4.420 nan 0.000 0.219 32 P C 0.682 177.783 177.300 -0.332 0.000 1.153 32 P CA 1.501 64.447 63.100 -0.256 0.000 0.865 32 P CB 0.370 32.003 31.700 -0.112 0.000 0.788 33 K N -0.699 119.273 120.400 -0.713 0.000 2.505 33 K HA 0.226 4.546 4.320 -0.000 0.000 0.192 33 K C 1.450 177.959 176.600 -0.152 0.000 1.025 33 K CA -0.070 56.012 56.287 -0.342 0.000 1.086 33 K CB -0.393 31.955 32.500 -0.253 0.000 0.840 33 K HN 0.122 nan 8.250 nan 0.000 0.514 34 A N 0.916 123.654 122.820 -0.137 0.000 2.192 34 A HA 0.151 4.471 4.320 -0.000 0.000 0.285 34 A C 0.273 177.848 177.584 -0.015 0.000 1.515 34 A CA 0.563 52.588 52.037 -0.019 0.000 0.885 34 A CB 0.049 19.046 19.000 -0.005 0.000 1.274 34 A HN 0.254 nan 8.150 nan 0.000 0.553 35 T N -1.365 113.183 114.554 -0.009 0.000 3.087 35 T HA 0.276 4.626 4.350 -0.000 0.000 0.351 35 T C 0.354 175.050 174.700 -0.008 0.000 1.520 35 T CA -0.677 61.420 62.100 -0.004 0.000 1.111 35 T CB 1.637 70.506 68.868 0.002 0.000 1.353 35 T HN 0.537 nan 8.240 nan 0.000 0.481 36 K N 0.815 121.213 120.400 -0.004 0.000 2.089 36 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 36 K C 2.064 178.659 176.600 -0.010 0.000 1.048 36 K CA 1.901 58.185 56.287 -0.005 0.000 0.926 36 K CB -0.397 32.104 32.500 0.001 0.000 0.714 36 K HN 0.565 nan 8.250 nan 0.000 0.448 37 T N 0.968 115.517 114.554 -0.008 0.000 2.668 37 T HA -0.157 4.193 4.350 -0.000 0.000 0.262 37 T C 1.880 176.569 174.700 -0.019 0.000 1.045 37 T CA 1.471 63.564 62.100 -0.011 0.000 1.152 37 T CB -0.140 68.724 68.868 -0.007 0.000 0.864 37 T HN 0.392 nan 8.240 nan 0.000 0.419 38 E N 0.408 120.599 120.200 -0.016 0.000 2.049 38 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 38 E C 2.158 178.736 176.600 -0.037 0.000 1.007 38 E CA 1.271 57.659 56.400 -0.021 0.000 0.809 38 E CB -0.160 29.537 29.700 -0.006 0.000 0.749 38 E HN 0.288 nan 8.360 nan 0.000 0.450 39 I N 1.393 121.942 120.570 -0.035 0.000 2.087 39 I HA -0.339 3.831 4.170 -0.000 0.000 0.240 39 I C 2.457 178.529 176.117 -0.075 0.000 1.054 39 I CA 1.711 62.976 61.300 -0.057 0.000 1.311 39 I CB -1.333 36.643 38.000 -0.039 0.000 1.024 39 I HN 0.254 nan 8.210 nan 0.000 0.402 40 K N 1.570 121.940 120.400 -0.049 0.000 1.980 40 K HA -0.254 4.066 4.320 -0.000 0.000 0.229 40 K C 1.763 178.328 176.600 -0.058 0.000 1.026 40 K CA 2.476 58.736 56.287 -0.046 0.000 1.055 40 K CB -0.414 32.071 32.500 -0.026 0.000 0.741 40 K HN 0.335 nan 8.250 nan 0.000 0.448 41 N N 0.379 119.052 118.700 -0.046 0.000 2.165 41 N HA -0.322 4.418 4.740 -0.000 0.000 0.198 41 N C 1.769 177.235 175.510 -0.074 0.000 0.999 41 N CA 1.117 54.137 53.050 -0.051 0.000 0.893 41 N CB -0.342 38.118 38.487 -0.045 0.000 1.025 41 N HN 0.424 nan 8.380 nan 0.000 0.456 42 A N 1.205 123.970 122.820 -0.091 0.000 1.841 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 42 A C 2.535 180.054 177.584 -0.110 0.000 1.199 42 A CA 1.685 53.648 52.037 -0.123 0.000 0.621 42 A CB -1.045 17.882 19.000 -0.122 0.000 0.835 42 A HN 0.103 nan 8.150 nan 0.000 0.445 43 V N -0.074 119.745 119.914 -0.158 0.000 2.231 43 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 43 V C 2.446 178.528 176.094 -0.020 0.000 1.054 43 V CA 2.513 64.691 62.300 -0.204 0.000 1.015 43 V CB -1.102 30.510 31.823 -0.352 0.000 0.638 43 V HN 0.726 nan 8.190 nan 0.000 0.444 44 E N -0.100 120.074 120.200 -0.044 0.000 2.200 44 E HA -0.347 4.003 4.350 -0.000 0.000 0.211 44 E C 2.193 178.807 176.600 0.024 0.000 1.048 44 E CA 2.384 58.780 56.400 -0.006 0.000 0.851 44 E CB -0.131 29.556 29.700 -0.021 0.000 0.747 44 E HN 0.846 nan 8.360 nan 0.000 0.462 45 T N -3.325 111.230 114.554 0.002 0.000 3.023 45 T HA 0.312 4.662 4.350 -0.000 0.000 0.249 45 T C 1.828 176.545 174.700 0.028 0.000 1.050 45 T CA 0.491 62.588 62.100 -0.005 0.000 1.088 45 T CB 0.255 69.083 68.868 -0.067 0.000 0.946 45 T HN 0.170 nan 8.240 nan 0.000 0.480 46 A N 1.181 124.043 122.820 0.072 0.000 1.858 46 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 46 A C 1.730 179.359 177.584 0.075 0.000 1.190 46 A CA 1.264 53.397 52.037 0.159 0.000 0.617 46 A CB -0.869 18.316 19.000 0.310 0.000 0.827 46 A HN 0.537 nan 8.150 nan 0.000 0.443 47 F N -1.215 118.733 119.950 -0.005 0.000 2.714 47 F HA 0.282 4.809 4.527 0.000 0.000 0.294 47 F C 0.372 176.156 175.800 -0.026 0.000 1.120 47 F CA 0.126 58.116 58.000 -0.016 0.000 1.398 47 F CB -0.129 38.844 39.000 -0.045 0.000 1.120 47 F HN 0.065 nan 8.300 nan 0.000 0.589 48 K N 1.152 121.647 120.400 0.158 0.000 5.393 48 K HA -0.060 4.260 4.320 -0.000 0.000 0.381 48 K C -0.596 176.043 176.600 0.064 0.000 1.015 48 K CA 0.528 56.860 56.287 0.077 0.000 1.190 48 K CB -1.594 30.933 32.500 0.046 0.000 1.752 48 K HN 0.253 nan 8.250 nan 0.000 0.409 49 V N -2.360 117.584 119.914 0.049 0.000 3.089 49 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 49 V C -1.046 175.059 176.094 0.019 0.000 1.433 49 V CA -0.921 61.396 62.300 0.029 0.000 1.025 49 V CB 2.262 34.094 31.823 0.015 0.000 1.077 49 V HN 0.378 nan 8.190 nan 0.000 0.478 50 K N 0.678 121.088 120.400 0.017 0.000 2.604 50 K HA 0.668 4.988 4.320 -0.000 0.000 0.247 50 K C -1.516 175.094 176.600 0.016 0.000 0.956 50 K CA -0.511 55.784 56.287 0.013 0.000 0.896 50 K CB 1.894 34.402 32.500 0.014 0.000 1.131 50 K HN 0.699 nan 8.250 nan 0.000 0.440 51 V N 4.636 124.555 119.914 0.009 0.000 2.555 51 V HA 0.050 4.170 4.120 -0.000 0.000 0.286 51 V C 1.029 177.130 176.094 0.013 0.000 1.044 51 V CA -0.265 62.043 62.300 0.013 0.000 1.026 51 V CB 1.275 33.098 31.823 0.000 0.000 0.981 51 V HN 0.649 nan 8.190 nan 0.000 0.480 52 V N 3.343 123.269 119.914 0.019 0.000 3.523 52 V HA 0.239 4.359 4.120 -0.000 0.000 0.255 52 V C 0.481 176.583 176.094 0.012 0.000 1.226 52 V CA 0.703 63.011 62.300 0.015 0.000 1.092 52 V CB -0.151 31.683 31.823 0.017 0.000 0.817 52 V HN 0.935 nan 8.190 nan 0.000 0.458 53 K N 0.058 120.468 120.400 0.015 0.000 2.556 53 K HA 0.664 4.984 4.320 -0.000 0.000 0.274 53 K C -2.298 174.311 176.600 0.015 0.000 0.966 53 K CA -0.440 55.855 56.287 0.012 0.000 0.865 53 K CB 3.053 35.559 32.500 0.010 0.000 1.444 53 K HN -0.138 nan 8.250 nan 0.000 0.433 54 V N 1.837 121.758 119.914 0.011 0.000 2.851 54 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 54 V C -1.215 174.883 176.094 0.007 0.000 1.129 54 V CA -0.894 61.413 62.300 0.012 0.000 0.932 54 V CB 2.028 33.855 31.823 0.007 0.000 1.024 54 V HN 0.899 nan 8.190 nan 0.000 0.426 55 N N 1.504 120.207 118.700 0.005 0.000 2.238 55 N HA 0.857 5.597 4.740 -0.000 0.000 0.302 55 N C -0.980 174.526 175.510 -0.006 0.000 1.072 55 N CA -0.630 52.419 53.050 -0.001 0.000 0.792 55 N CB 2.727 41.209 38.487 -0.008 0.000 1.425 55 N HN 0.845 nan 8.380 nan 0.000 0.478 56 T N -0.922 113.629 114.554 -0.006 0.000 2.883 56 T HA 0.788 5.138 4.350 -0.000 0.000 0.301 56 T C -1.257 173.439 174.700 -0.007 0.000 1.158 56 T CA -0.791 61.297 62.100 -0.021 0.000 1.007 56 T CB 1.449 70.296 68.868 -0.035 0.000 1.186 56 T HN 0.317 nan 8.240 nan 0.000 0.499 57 L N -2.301 118.904 121.223 -0.030 0.000 2.710 57 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 57 L C -1.270 175.591 176.870 -0.016 0.000 0.993 57 L CA -1.080 53.783 54.840 0.038 0.000 0.877 57 L CB 0.820 42.913 42.059 0.056 0.000 1.461 57 L HN 0.875 nan 8.230 nan 0.000 0.413 58 H N 0.217 119.326 119.070 0.065 0.000 2.467 58 H HA 0.635 5.191 4.556 -0.000 0.000 0.326 58 H C -0.952 174.436 175.328 0.101 0.000 1.094 58 H CA -0.749 55.349 56.048 0.083 0.000 1.253 58 H CB 2.605 32.395 29.762 0.046 0.000 1.439 58 H HN 0.435 nan 8.280 nan 0.000 0.479 59 V N 5.061 125.117 119.914 0.236 0.000 2.348 59 V HA 0.095 4.215 4.120 -0.000 0.000 0.270 59 V C 0.776 176.945 176.094 0.125 0.000 1.037 59 V CA -0.412 62.008 62.300 0.201 0.000 0.872 59 V CB 0.756 32.761 31.823 0.304 0.000 1.002 59 V HN 0.644 nan 8.190 nan 0.000 0.464 60 R N 3.483 124.042 120.500 0.098 0.000 2.734 60 R HA 0.272 4.612 4.340 -0.000 0.000 0.266 60 R C 0.776 177.093 176.300 0.028 0.000 1.044 60 R CA 0.289 56.425 56.100 0.059 0.000 1.128 60 R CB 0.540 30.866 30.300 0.043 0.000 1.010 60 R HN 0.852 nan 8.270 nan 0.000 0.461 61 G N 3.448 112.255 108.800 0.011 0.000 2.356 61 G HA2 0.008 3.968 3.960 -0.000 0.000 0.273 61 G HA3 0.008 3.968 3.960 -0.000 0.000 0.273 61 G C -0.501 174.396 174.900 -0.004 0.000 1.213 61 G CA -0.332 44.763 45.100 -0.009 0.000 0.955 61 G HN 0.556 nan 8.290 nan 0.000 0.454 62 K N 2.619 123.014 120.400 -0.009 0.000 2.315 62 K HA 0.003 4.323 4.320 -0.000 0.000 0.281 62 K C 0.667 177.266 176.600 -0.001 0.000 1.086 62 K CA 0.127 56.413 56.287 -0.001 0.000 1.042 62 K CB 0.303 32.802 32.500 -0.002 0.000 0.949 62 K HN 0.662 nan 8.250 nan 0.000 0.450 63 K N 3.209 123.611 120.400 0.003 0.000 2.436 63 K HA 0.043 4.363 4.320 -0.000 0.000 0.282 63 K C -0.230 176.374 176.600 0.008 0.000 1.044 63 K CA 0.216 56.507 56.287 0.006 0.000 1.028 63 K CB 0.764 33.269 32.500 0.008 0.000 0.919 63 K HN 0.221 nan 8.250 nan 0.000 0.474 64 K N 2.387 122.793 120.400 0.010 0.000 2.295 64 K HA 0.384 4.704 4.320 -0.000 0.000 0.239 64 K C -0.797 175.817 176.600 0.023 0.000 0.991 64 K CA -1.138 55.156 56.287 0.013 0.000 0.845 64 K CB 1.922 34.428 32.500 0.010 0.000 1.197 64 K HN 0.646 nan 8.250 nan 0.000 0.441 65 R N 1.694 122.209 120.500 0.025 0.000 2.888 65 R HA 0.645 4.985 4.340 -0.000 0.000 0.264 65 R C -1.871 174.452 176.300 0.039 0.000 1.045 65 R CA -0.706 55.415 56.100 0.035 0.000 0.962 65 R CB 1.331 31.644 30.300 0.022 0.000 1.210 65 R HN 0.580 nan 8.270 nan 0.000 0.479 66 L N 2.528 123.783 121.223 0.053 0.000 2.795 66 L HA 0.406 4.746 4.340 -0.000 0.000 0.260 66 L C -0.144 176.736 176.870 0.016 0.000 0.935 66 L CA 0.472 55.342 54.840 0.049 0.000 0.985 66 L CB 1.429 43.537 42.059 0.082 0.000 1.433 66 L HN 1.002 nan 8.230 nan 0.000 0.447 67 G N 4.220 112.989 108.800 -0.052 0.000 2.575 67 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 67 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 67 G C 0.104 174.859 174.900 -0.242 0.000 1.264 67 G CA 0.557 45.557 45.100 -0.166 0.000 0.935 67 G HN 1.110 nan 8.290 nan 0.000 0.568 68 R N -0.534 119.678 120.500 -0.481 0.000 2.823 68 R HA 0.440 4.780 4.340 -0.000 0.000 0.250 68 R C -0.074 176.022 176.300 -0.339 0.000 1.332 68 R CA 0.228 56.096 56.100 -0.386 0.000 1.259 68 R CB -0.469 29.609 30.300 -0.370 0.000 1.225 68 R HN 0.497 nan 8.270 nan 0.000 0.545 69 Y N 0.923 121.222 120.300 -0.001 0.000 2.447 69 Y HA 0.344 4.894 4.550 -0.000 0.000 0.325 69 Y C -0.783 175.116 175.900 -0.002 0.000 0.976 69 Y CA -1.595 56.504 58.100 -0.001 0.000 1.280 69 Y CB 1.092 39.551 38.460 -0.001 0.000 1.104 69 Y HN -0.067 nan 8.280 nan 0.000 0.486 70 L N 2.863 124.176 121.223 0.151 0.000 2.325 70 L HA 0.895 5.235 4.340 -0.000 0.000 0.279 70 L C 0.593 177.502 176.870 0.065 0.000 1.054 70 L CA -0.108 54.781 54.840 0.082 0.000 0.804 70 L CB 1.245 43.334 42.059 0.051 0.000 1.200 70 L HN 0.717 nan 8.230 nan 0.000 0.436 71 G N 0.824 109.650 108.800 0.042 0.000 2.554 71 G HA2 0.684 4.644 3.960 -0.000 0.000 0.306 71 G HA3 0.684 4.644 3.960 -0.000 0.000 0.306 71 G C -1.531 173.378 174.900 0.015 0.000 1.320 71 G CA -0.582 44.533 45.100 0.024 0.000 0.800 71 G HN 0.319 nan 8.290 nan 0.000 0.481 72 K N -0.494 119.909 120.400 0.006 0.000 2.331 72 K HA 0.746 5.066 4.320 -0.000 0.000 0.238 72 K C -0.252 176.343 176.600 -0.008 0.000 1.058 72 K CA -0.741 55.546 56.287 -0.000 0.000 0.871 72 K CB 1.447 33.946 32.500 -0.001 0.000 1.292 72 K HN 0.430 nan 8.250 nan 0.000 0.470 73 R N 1.493 121.983 120.500 -0.017 0.000 2.460 73 R HA 0.407 4.747 4.340 -0.000 0.000 0.303 73 R C -2.225 174.052 176.300 -0.038 0.000 0.968 73 R CA -1.985 54.096 56.100 -0.032 0.000 0.889 73 R CB 0.978 31.252 30.300 -0.043 0.000 1.123 73 R HN 0.507 nan 8.270 nan 0.000 0.455 74 P HA -0.142 nan 4.420 nan 0.000 0.263 74 P C -0.808 176.462 177.300 -0.049 0.000 1.162 74 P CA 0.452 63.528 63.100 -0.039 0.000 0.758 74 P CB 0.490 32.163 31.700 -0.045 0.000 0.773 75 D N 2.349 122.740 120.400 -0.016 0.000 2.368 75 D HA 0.274 4.914 4.640 -0.000 0.000 0.240 75 D C 0.677 176.968 176.300 -0.014 0.000 1.169 75 D CA 0.527 54.529 54.000 0.004 0.000 0.906 75 D CB 0.490 41.316 40.800 0.044 0.000 1.187 75 D HN 0.310 nan 8.370 nan 0.000 0.435 76 R N 0.198 120.698 120.500 -0.001 0.000 2.781 76 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 76 R C -0.976 175.384 176.300 0.100 0.000 1.025 76 R CA -1.057 55.034 56.100 -0.016 0.000 0.914 76 R CB 1.754 31.890 30.300 -0.273 0.000 1.236 76 R HN 0.249 nan 8.270 nan 0.000 0.465 77 K N 1.508 122.004 120.400 0.161 0.000 2.501 77 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 77 K C -1.626 175.142 176.600 0.280 0.000 0.934 77 K CA -0.824 55.505 56.287 0.069 0.000 0.797 77 K CB 1.596 33.961 32.500 -0.224 0.000 1.270 77 K HN 0.647 nan 8.250 nan 0.000 0.431 78 K N 1.500 121.994 120.400 0.156 0.000 2.385 78 K HA 0.807 5.127 4.320 -0.000 0.000 0.248 78 K C -1.586 174.984 176.600 -0.050 0.000 0.955 78 K CA -1.088 55.200 56.287 0.001 0.000 0.816 78 K CB 2.248 34.486 32.500 -0.437 0.000 1.250 78 K HN 0.460 nan 8.250 nan 0.000 0.434 79 A N 3.315 126.117 122.820 -0.029 0.000 2.374 79 A HA 0.492 4.812 4.320 -0.000 0.000 0.305 79 A C -1.056 176.545 177.584 0.027 0.000 1.053 79 A CA -1.000 51.039 52.037 0.004 0.000 0.726 79 A CB 1.204 20.226 19.000 0.037 0.000 1.229 79 A HN 0.846 nan 8.150 nan 0.000 0.431 80 I N 3.972 124.540 120.570 -0.004 0.000 2.330 80 I HA 0.646 4.816 4.170 -0.000 0.000 0.289 80 I C -0.949 175.192 176.117 0.041 0.000 1.001 80 I CA -0.542 60.755 61.300 -0.006 0.000 1.193 80 I CB 1.120 39.082 38.000 -0.063 0.000 1.345 80 I HN 0.554 nan 8.210 nan 0.000 0.461 81 V N 6.503 126.480 119.914 0.106 0.000 2.435 81 V HA 0.527 4.647 4.120 -0.000 0.000 0.290 81 V C -0.775 175.387 176.094 0.113 0.000 1.030 81 V CA -0.420 61.947 62.300 0.111 0.000 0.881 81 V CB 1.709 33.624 31.823 0.153 0.000 0.983 81 V HN 0.953 nan 8.190 nan 0.000 0.445 82 Q N 4.173 124.016 119.800 0.073 0.000 2.333 82 Q HA 0.644 4.984 4.340 -0.000 0.000 0.265 82 Q C -0.590 175.455 176.000 0.075 0.000 0.989 82 Q CA -0.785 55.060 55.803 0.070 0.000 0.842 82 Q CB 1.981 30.737 28.738 0.029 0.000 1.262 82 Q HN 1.083 nan 8.270 nan 0.000 0.451 83 V N 1.159 121.138 119.914 0.109 0.000 2.953 83 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 83 V C 0.359 176.488 176.094 0.059 0.000 1.073 83 V CA -0.690 61.658 62.300 0.081 0.000 1.064 83 V CB 0.855 32.736 31.823 0.095 0.000 1.047 83 V HN 0.896 nan 8.190 nan 0.000 0.478 84 A N 4.647 127.491 122.820 0.041 0.000 2.565 84 A HA 0.352 4.672 4.320 -0.000 0.000 0.237 84 A C -1.503 176.102 177.584 0.036 0.000 1.053 84 A CA -0.551 51.505 52.037 0.031 0.000 0.755 84 A CB -0.960 18.054 19.000 0.024 0.000 0.980 84 A HN 0.954 nan 8.150 nan 0.000 0.506 85 P HA 0.041 nan 4.420 nan 0.000 0.261 85 P C 1.035 178.353 177.300 0.030 0.000 1.165 85 P CA 1.621 64.738 63.100 0.029 0.000 0.759 85 P CB 0.431 32.143 31.700 0.021 0.000 0.772 86 G N 2.586 111.407 108.800 0.036 0.000 2.611 86 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.208 86 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.208 86 G C 0.104 175.029 174.900 0.043 0.000 1.201 86 G CA -0.241 44.880 45.100 0.034 0.000 0.739 86 G HN 0.607 nan 8.290 nan 0.000 0.528 87 Q N 1.420 121.247 119.800 0.045 0.000 2.474 87 Q HA 0.481 4.821 4.340 -0.000 0.000 0.256 87 Q C 0.225 176.268 176.000 0.072 0.000 1.048 87 Q CA 0.887 56.718 55.803 0.045 0.000 0.922 87 Q CB 0.436 29.196 28.738 0.037 0.000 1.288 87 Q HN 0.746 nan 8.270 nan 0.000 0.484 88 K N -0.210 120.215 120.400 0.042 0.000 2.542 88 K HA 0.452 4.772 4.320 -0.000 0.000 0.259 88 K C -1.309 175.209 176.600 -0.137 0.000 0.932 88 K CA -0.685 55.630 56.287 0.047 0.000 0.820 88 K CB 1.045 33.598 32.500 0.088 0.000 1.345 88 K HN 0.440 nan 8.250 nan 0.000 0.432 89 I N 3.698 123.946 120.570 -0.537 0.000 2.281 89 I HA 0.035 4.205 4.170 -0.000 0.000 0.293 89 I C 1.003 176.924 176.117 -0.326 0.000 1.085 89 I CA -0.431 60.533 61.300 -0.559 0.000 1.257 89 I CB 0.893 38.228 38.000 -1.108 0.000 1.430 89 I HN 0.712 nan 8.210 nan 0.000 0.489 90 E N 4.395 124.535 120.200 -0.100 0.000 2.051 90 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 90 E C 2.275 178.870 176.600 -0.008 0.000 0.991 90 E CA 1.404 57.782 56.400 -0.037 0.000 0.799 90 E CB -0.098 29.596 29.700 -0.010 0.000 0.748 90 E HN 0.792 nan 8.360 nan 0.000 0.449 91 A N 1.202 124.040 122.820 0.031 0.000 1.985 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.223 91 A C 2.279 179.921 177.584 0.096 0.000 1.189 91 A CA 1.657 53.736 52.037 0.071 0.000 0.658 91 A CB -0.691 18.378 19.000 0.115 0.000 0.820 91 A HN 0.243 nan 8.150 nan 0.000 0.464 92 L N -1.329 119.925 121.223 0.051 0.000 2.416 92 L HA 0.020 4.360 4.340 -0.000 0.000 0.216 92 L C 1.843 178.753 176.870 0.067 0.000 1.098 92 L CA 0.239 55.110 54.840 0.052 0.000 0.840 92 L CB -0.483 41.527 42.059 -0.081 0.000 0.981 92 L HN 0.286 nan 8.230 nan 0.000 0.462 93 E N 0.912 121.112 120.200 -0.001 0.000 2.448 93 E HA -0.147 4.202 4.350 -0.000 0.000 0.203 93 E C 1.861 178.538 176.600 0.128 0.000 1.046 93 E CA 0.969 57.419 56.400 0.083 0.000 0.871 93 E CB -0.085 29.647 29.700 0.052 0.000 0.790 93 E HN 0.530 nan 8.360 nan 0.000 0.545 94 G N 0.702 109.565 108.800 0.105 0.000 2.499 94 G HA2 0.229 4.189 3.960 -0.000 0.000 0.213 94 G HA3 0.229 4.189 3.960 -0.000 0.000 0.213 94 G C 0.782 175.697 174.900 0.025 0.000 1.230 94 G CA 1.667 46.805 45.100 0.063 0.000 0.813 94 G HN 0.404 nan 8.290 nan 0.000 0.542 95 L N 0.000 121.265 121.223 0.070 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502