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 3mqo_1_A DATA FIRST_RESID 4 DATA SEQUENCE IDYKTAFHLA PIGLVLSRDR VIEDCNDELA AIFRCARADL IGRSFEVLYP DATA SEQUENCE SSDEFERIGE RISPVXIAHG SYADDRIXKR AGGELFWCHV TGRALDRTAP DATA SEQUENCE LAAGVWTFED LSA 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.045 176.117 -0.120 0.000 1.063 4 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 4 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 5 D N 4.531 124.873 120.400 -0.098 0.000 2.433 5 D HA 0.193 4.834 4.640 0.001 0.000 0.255 5 D C 0.668 176.886 176.300 -0.136 0.000 1.226 5 D CA -0.007 53.888 54.000 -0.175 0.000 1.015 5 D CB 0.642 41.406 40.800 -0.060 0.000 1.091 5 D HN 0.407 nan 8.370 nan 0.000 0.527 6 Y N -0.955 119.378 120.300 0.055 0.000 2.293 6 Y HA -0.046 4.506 4.550 0.003 0.000 0.291 6 Y C 2.493 178.446 175.900 0.088 0.000 1.137 6 Y CA 1.232 59.370 58.100 0.062 0.000 1.202 6 Y CB -0.435 38.047 38.460 0.037 0.000 0.990 6 Y HN 0.430 nan 8.280 nan 0.000 0.537 7 K N -0.085 120.443 120.400 0.215 0.000 2.025 7 K HA -0.153 4.167 4.320 0.001 0.000 0.207 7 K C 1.934 178.695 176.600 0.267 0.000 1.049 7 K CA 1.976 58.384 56.287 0.201 0.000 0.933 7 K CB -0.278 32.328 32.500 0.177 0.000 0.714 7 K HN 0.172 nan 8.250 nan 0.000 0.438 8 T N 0.892 115.564 114.554 0.197 0.000 2.746 8 T HA -0.144 4.207 4.350 0.001 0.000 0.267 8 T C 1.867 176.670 174.700 0.171 0.000 1.039 8 T CA 1.299 63.507 62.100 0.181 0.000 1.142 8 T CB -0.414 68.512 68.868 0.098 0.000 0.866 8 T HN 0.433 nan 8.240 nan 0.000 0.444 9 A N 1.363 124.269 122.820 0.143 0.000 1.873 9 A HA -0.124 4.196 4.320 0.001 0.000 0.218 9 A C 2.024 179.704 177.584 0.160 0.000 1.193 9 A CA 1.809 53.928 52.037 0.135 0.000 0.629 9 A CB -1.179 17.907 19.000 0.143 0.000 0.826 9 A HN 0.487 nan 8.150 nan 0.000 0.447 10 F N 0.140 120.110 119.950 0.033 0.000 2.091 10 F HA -0.260 4.267 4.527 0.000 0.000 0.299 10 F C 2.487 178.242 175.800 -0.076 0.000 1.103 10 F CA 2.443 60.411 58.000 -0.054 0.000 1.228 10 F CB -0.260 38.641 39.000 -0.165 0.000 0.984 10 F HN 0.385 nan 8.300 nan 0.000 0.477 11 H N -0.804 118.383 119.070 0.195 0.000 2.470 11 H HA 0.000 4.556 4.556 -0.000 0.000 0.289 11 H C 2.045 177.379 175.328 0.010 0.000 1.033 11 H CA 1.379 57.476 56.048 0.081 0.000 1.331 11 H CB -0.297 29.563 29.762 0.162 0.000 1.414 11 H HN 0.350 nan 8.280 nan 0.000 0.545 12 L N 0.956 122.258 121.223 0.131 0.000 2.509 12 L HA 0.294 4.634 4.340 0.001 0.000 0.222 12 L C 1.003 177.892 176.870 0.032 0.000 1.123 12 L CA 0.194 55.078 54.840 0.075 0.000 0.856 12 L CB -0.338 41.764 42.059 0.071 0.000 0.985 12 L HN -0.012 nan 8.230 nan 0.000 0.456 13 A N 0.921 123.741 122.820 -0.000 0.000 2.565 13 A HA 0.185 4.505 4.320 0.001 0.000 0.237 13 A C -1.410 176.173 177.584 -0.002 0.000 1.053 13 A CA -0.266 51.765 52.037 -0.010 0.000 0.755 13 A CB -0.522 18.446 19.000 -0.054 0.000 0.980 13 A HN 0.334 nan 8.150 nan 0.000 0.506 14 P HA 0.078 nan 4.420 nan 0.000 0.245 14 P C 0.016 177.338 177.300 0.037 0.000 1.212 14 P CA 0.716 63.830 63.100 0.024 0.000 0.774 14 P CB -0.485 31.230 31.700 0.026 0.000 0.999 15 I N -4.879 115.716 120.570 0.042 0.000 2.892 15 I HA 0.746 4.916 4.170 0.001 0.000 0.306 15 I C 0.107 176.273 176.117 0.082 0.000 1.078 15 I CA -1.691 59.657 61.300 0.080 0.000 1.032 15 I CB 1.841 39.903 38.000 0.103 0.000 1.229 15 I HN -0.300 nan 8.210 nan 0.000 0.435 16 G N 4.340 113.240 108.800 0.167 0.000 2.343 16 G HA2 0.458 4.418 3.960 0.001 0.000 0.254 16 G HA3 0.458 4.418 3.960 0.001 0.000 0.254 16 G C -0.682 174.367 174.900 0.247 0.000 1.277 16 G CA -0.315 44.912 45.100 0.212 0.000 0.909 16 G HN 0.542 nan 8.290 nan 0.000 0.502 17 L N 2.074 123.345 121.223 0.081 0.000 2.354 17 L HA 0.640 4.981 4.340 0.001 0.000 0.269 17 L C -0.495 176.526 176.870 0.251 0.000 1.005 17 L CA -1.090 53.809 54.840 0.098 0.000 0.819 17 L CB 2.532 44.419 42.059 -0.288 0.000 1.311 17 L HN 0.223 nan 8.230 nan 0.000 0.423 18 V N 3.407 123.625 119.914 0.506 0.000 2.760 18 V HA 0.412 4.532 4.120 0.001 0.000 0.309 18 V C -0.413 176.008 176.094 0.546 0.000 1.077 18 V CA -0.515 62.120 62.300 0.558 0.000 0.910 18 V CB 2.463 34.680 31.823 0.658 0.000 1.008 18 V HN 0.490 nan 8.190 nan 0.000 0.424 19 L N 4.426 125.891 121.223 0.403 0.000 2.257 19 L HA 0.661 5.001 4.340 0.001 0.000 0.290 19 L C 0.371 177.367 176.870 0.211 0.000 1.044 19 L CA -0.036 54.955 54.840 0.251 0.000 0.810 19 L CB 1.442 43.539 42.059 0.063 0.000 1.193 19 L HN 0.811 nan 8.230 nan 0.000 0.425 20 S N 4.175 120.045 115.700 0.284 0.000 2.648 20 S HA 0.772 5.243 4.470 0.001 0.000 0.305 20 S C -0.613 174.078 174.600 0.152 0.000 1.094 20 S CA -0.943 57.369 58.200 0.187 0.000 0.983 20 S CB 2.906 66.317 63.200 0.352 0.000 1.101 20 S HN 0.692 nan 8.310 nan 0.000 0.514 21 R N 0.422 120.963 120.500 0.068 0.000 2.522 21 R HA 0.253 4.594 4.340 0.001 0.000 0.283 21 R C -1.436 174.894 176.300 0.050 0.000 1.074 21 R CA -0.179 55.965 56.100 0.073 0.000 0.925 21 R CB 0.785 31.109 30.300 0.040 0.000 1.205 21 R HN 0.863 nan 8.270 nan 0.000 0.436 22 D N 4.124 124.572 120.400 0.081 0.000 2.708 22 D HA -0.210 4.431 4.640 0.001 0.000 0.236 22 D C -0.267 176.085 176.300 0.087 0.000 1.146 22 D CA 1.503 55.546 54.000 0.072 0.000 0.662 22 D CB -0.525 40.301 40.800 0.044 0.000 1.059 22 D HN 0.864 nan 8.370 nan 0.000 0.428 23 R N -3.787 116.790 120.500 0.128 0.000 3.878 23 R HA -0.209 4.132 4.340 0.001 0.000 0.330 23 R C -0.265 175.992 176.300 -0.071 0.000 1.186 23 R CA 0.905 57.146 56.100 0.236 0.000 0.885 23 R CB -2.143 28.388 30.300 0.386 0.000 1.377 23 R HN 0.248 nan 8.270 nan 0.000 0.523 24 V N 1.732 121.527 119.914 -0.198 0.000 2.513 24 V HA 0.404 4.524 4.120 0.001 0.000 0.299 24 V C 0.896 176.734 176.094 -0.428 0.000 1.035 24 V CA -0.752 61.361 62.300 -0.312 0.000 0.889 24 V CB 2.058 33.791 31.823 -0.151 0.000 0.988 24 V HN 0.119 nan 8.190 nan 0.000 0.440 25 I N 3.884 124.144 120.570 -0.517 0.000 2.421 25 I HA 0.147 4.317 4.170 0.001 0.000 0.291 25 I C 1.266 177.286 176.117 -0.162 0.000 1.089 25 I CA 0.318 61.389 61.300 -0.382 0.000 1.354 25 I CB 0.534 38.322 38.000 -0.353 0.000 1.413 25 I HN 0.771 nan 8.210 nan 0.000 0.513 26 E N 3.253 123.408 120.200 -0.075 0.000 2.166 26 E HA 0.014 4.364 4.350 0.001 0.000 0.192 26 E C -0.022 176.582 176.600 0.007 0.000 0.967 26 E CA 0.542 56.923 56.400 -0.030 0.000 0.840 26 E CB 0.413 30.104 29.700 -0.014 0.000 0.795 26 E HN 0.550 nan 8.360 nan 0.000 0.470 27 D N -0.611 119.821 120.400 0.054 0.000 2.661 27 D HA 0.290 4.931 4.640 0.001 0.000 0.228 27 D C -1.381 175.091 176.300 0.287 0.000 1.210 27 D CA -0.604 53.471 54.000 0.126 0.000 0.826 27 D CB 1.943 42.750 40.800 0.011 0.000 1.542 27 D HN 0.152 nan 8.370 nan 0.000 0.447 28 C N 1.416 120.941 119.300 0.374 0.000 3.318 28 C HA 0.847 5.308 4.460 0.001 0.000 0.322 28 C C -0.730 174.443 174.990 0.305 0.000 1.398 28 C CA -0.920 58.313 59.018 0.358 0.000 1.339 28 C CB 0.832 28.670 27.740 0.163 0.000 1.668 28 C HN 0.721 nan 8.230 nan 0.000 0.462 29 N N 0.253 118.947 118.700 -0.010 0.000 2.502 29 N HA 0.370 5.110 4.740 0.001 0.000 0.280 29 N C 0.104 175.665 175.510 0.085 0.000 1.223 29 N CA -0.454 52.602 53.050 0.011 0.000 0.966 29 N CB 0.247 38.530 38.487 -0.340 0.000 1.203 29 N HN 0.696 nan 8.380 nan 0.000 0.565 30 D N -0.646 119.819 120.400 0.109 0.000 2.219 30 D HA -0.135 4.505 4.640 0.001 0.000 0.205 30 D C 1.256 177.584 176.300 0.047 0.000 0.970 30 D CA 1.053 55.096 54.000 0.071 0.000 0.851 30 D CB -0.007 40.826 40.800 0.056 0.000 0.943 30 D HN 0.748 nan 8.370 nan 0.000 0.488 31 E N 0.383 120.603 120.200 0.033 0.000 2.110 31 E HA -0.139 4.212 4.350 0.001 0.000 0.193 31 E C 1.952 178.591 176.600 0.065 0.000 0.988 31 E CA 0.452 56.872 56.400 0.034 0.000 0.804 31 E CB -0.319 29.397 29.700 0.026 0.000 0.745 31 E HN 0.187 nan 8.360 nan 0.000 0.458 32 L N 0.270 121.545 121.223 0.087 0.000 1.994 32 L HA -0.097 4.243 4.340 0.001 0.000 0.208 32 L C 2.272 179.252 176.870 0.184 0.000 1.071 32 L CA 2.345 57.278 54.840 0.156 0.000 0.745 32 L CB -1.078 41.046 42.059 0.109 0.000 0.892 32 L HN 0.186 nan 8.230 nan 0.000 0.431 33 A N -0.322 122.565 122.820 0.111 0.000 1.903 33 A HA -0.293 4.027 4.320 0.001 0.000 0.219 33 A C 2.458 180.087 177.584 0.076 0.000 1.191 33 A CA 2.603 54.696 52.037 0.093 0.000 0.638 33 A CB -1.444 17.591 19.000 0.058 0.000 0.823 33 A HN 0.652 nan 8.150 nan 0.000 0.451 34 A N -0.327 122.515 122.820 0.037 0.000 1.877 34 A HA -0.095 4.225 4.320 0.001 0.000 0.216 34 A C 2.148 179.684 177.584 -0.080 0.000 1.186 34 A CA 1.567 53.596 52.037 -0.014 0.000 0.620 34 A CB -0.651 18.339 19.000 -0.017 0.000 0.822 34 A HN 0.526 nan 8.150 nan 0.000 0.443 35 I N -1.872 118.638 120.570 -0.100 0.000 2.208 35 I HA -0.252 3.918 4.170 0.001 0.000 0.245 35 I C 1.594 177.373 176.117 -0.562 0.000 1.097 35 I CA 1.395 62.491 61.300 -0.341 0.000 1.363 35 I CB -0.290 37.528 38.000 -0.305 0.000 1.051 35 I HN 0.303 nan 8.210 nan 0.000 0.413 36 F N 0.950 120.835 119.950 -0.108 0.000 2.732 36 F HA 0.196 4.724 4.527 0.001 0.000 0.303 36 F C 0.560 176.314 175.800 -0.076 0.000 1.110 36 F CA -0.158 57.795 58.000 -0.079 0.000 1.355 36 F CB 0.029 39.007 39.000 -0.038 0.000 1.081 36 F HN -0.073 nan 8.300 nan 0.000 0.565 37 R N -0.291 120.209 120.500 0.000 0.000 3.336 37 R HA -0.212 4.128 4.340 0.001 0.000 0.260 37 R C -0.378 175.936 176.300 0.023 0.000 1.032 37 R CA 0.769 56.861 56.100 -0.014 0.000 0.693 37 R CB -3.043 27.230 30.300 -0.044 0.000 1.134 37 R HN 0.521 nan 8.270 nan 0.000 0.433 38 C N -4.208 115.116 119.300 0.040 0.000 3.311 38 C HA 0.940 5.400 4.460 0.001 0.000 0.366 38 C C 0.270 175.275 174.990 0.025 0.000 1.694 38 C CA -0.566 58.470 59.018 0.031 0.000 1.244 38 C CB 1.835 29.597 27.740 0.037 0.000 2.038 38 C HN 0.609 nan 8.230 nan 0.000 0.436 39 A N 0.147 122.976 122.820 0.016 0.000 2.306 39 A HA 0.729 5.049 4.320 0.001 0.000 0.330 39 A C 1.190 178.786 177.584 0.019 0.000 1.146 39 A CA -0.513 51.533 52.037 0.015 0.000 0.827 39 A CB 0.548 19.552 19.000 0.007 0.000 1.178 39 A HN 1.035 nan 8.150 nan 0.000 0.490 40 R N 0.900 121.418 120.500 0.029 0.000 2.103 40 R HA -0.221 4.119 4.340 0.001 0.000 0.242 40 R C 1.989 178.303 176.300 0.023 0.000 1.142 40 R CA 2.044 58.169 56.100 0.041 0.000 0.960 40 R CB -0.378 29.963 30.300 0.067 0.000 0.858 40 R HN 0.847 nan 8.270 nan 0.000 0.439 41 A N 0.800 123.628 122.820 0.013 0.000 2.019 41 A HA -0.170 4.151 4.320 0.001 0.000 0.219 41 A C 1.467 179.044 177.584 -0.012 0.000 1.164 41 A CA 1.766 53.804 52.037 0.002 0.000 0.644 41 A CB -0.327 18.673 19.000 -0.000 0.000 0.805 41 A HN 0.388 nan 8.150 nan 0.000 0.449 42 D N -0.411 119.981 120.400 -0.014 0.000 2.269 42 D HA -0.026 4.614 4.640 0.001 0.000 0.208 42 D C 1.603 177.873 176.300 -0.051 0.000 0.963 42 D CA 0.894 54.877 54.000 -0.028 0.000 0.864 42 D CB 0.025 40.813 40.800 -0.020 0.000 0.936 42 D HN 0.498 nan 8.370 nan 0.000 0.505 43 L N 0.168 121.361 121.223 -0.051 0.000 2.515 43 L HA 0.107 4.448 4.340 0.001 0.000 0.223 43 L C 0.531 177.348 176.870 -0.089 0.000 1.079 43 L CA -0.132 54.655 54.840 -0.090 0.000 0.857 43 L CB 0.676 42.681 42.059 -0.091 0.000 1.050 43 L HN -0.138 nan 8.230 nan 0.000 0.476 44 I N 1.738 122.280 120.570 -0.047 0.000 2.505 44 I HA 0.113 4.283 4.170 0.001 0.000 0.287 44 I C 1.408 177.489 176.117 -0.060 0.000 1.104 44 I CA 0.792 62.069 61.300 -0.039 0.000 1.387 44 I CB -0.279 37.719 38.000 -0.003 0.000 1.404 44 I HN 0.393 nan 8.210 nan 0.000 0.528 45 G N 5.434 114.185 108.800 -0.081 0.000 2.143 45 G HA2 -0.285 3.676 3.960 0.001 0.000 0.249 45 G HA3 -0.285 3.676 3.960 0.001 0.000 0.249 45 G C 0.410 175.242 174.900 -0.114 0.000 0.981 45 G CA 0.037 45.085 45.100 -0.086 0.000 0.665 45 G HN 0.605 nan 8.290 nan 0.000 0.528 46 R N 0.798 121.208 120.500 -0.150 0.000 2.368 46 R HA 0.642 4.983 4.340 0.001 0.000 0.302 46 R C 0.730 176.886 176.300 -0.241 0.000 1.002 46 R CA 0.281 56.278 56.100 -0.172 0.000 0.929 46 R CB 0.981 31.182 30.300 -0.164 0.000 1.073 46 R HN 0.302 nan 8.270 nan 0.000 0.464 47 S N 3.749 119.321 115.700 -0.215 0.000 2.549 47 S HA 0.013 4.483 4.470 0.001 0.000 0.286 47 S C 0.863 175.332 174.600 -0.218 0.000 1.314 47 S CA -0.323 57.737 58.200 -0.234 0.000 1.062 47 S CB 0.156 63.202 63.200 -0.257 0.000 0.865 47 S HN 0.557 nan 8.310 nan 0.000 0.498 48 F N 2.477 122.362 119.950 -0.109 0.000 2.287 48 F HA -0.075 4.453 4.527 0.000 0.000 0.301 48 F C 2.462 178.239 175.800 -0.038 0.000 1.069 48 F CA 1.399 59.379 58.000 -0.032 0.000 1.372 48 F CB -0.514 38.616 39.000 0.216 0.000 1.056 48 F HN 0.717 nan 8.300 nan 0.000 0.523 49 E N 1.009 120.987 120.200 -0.371 0.000 2.147 49 E HA -0.213 4.138 4.350 0.001 0.000 0.199 49 E C 2.331 178.837 176.600 -0.156 0.000 1.005 49 E CA 1.881 57.816 56.400 -0.775 0.000 0.810 49 E CB -0.377 28.484 29.700 -1.399 0.000 0.736 49 E HN 0.357 nan 8.360 nan 0.000 0.460 50 V N -0.954 118.866 119.914 -0.156 0.000 2.759 50 V HA -0.130 3.990 4.120 0.001 0.000 0.256 50 V C 2.338 178.398 176.094 -0.057 0.000 1.080 50 V CA 1.221 63.461 62.300 -0.099 0.000 1.101 50 V CB -0.651 31.099 31.823 -0.123 0.000 0.698 50 V HN 0.162 nan 8.190 nan 0.000 0.477 51 L N -1.816 119.349 121.223 -0.095 0.000 2.492 51 L HA 0.239 4.579 4.340 0.001 0.000 0.223 51 L C 1.023 177.857 176.870 -0.060 0.000 1.132 51 L CA 0.135 54.860 54.840 -0.191 0.000 0.850 51 L CB -0.497 41.167 42.059 -0.658 0.000 0.966 51 L HN 0.303 nan 8.230 nan 0.000 0.454 52 Y N 0.277 120.595 120.300 0.030 0.000 2.298 52 Y HA 0.148 4.698 4.550 0.001 0.000 0.329 52 Y C -1.171 174.749 175.900 0.033 0.000 1.293 52 Y CA -1.695 56.438 58.100 0.055 0.000 1.388 52 Y CB 0.031 38.552 38.460 0.102 0.000 1.309 52 Y HN -0.217 nan 8.280 nan 0.000 0.544 53 P HA -0.059 nan 4.420 nan 0.000 0.221 53 P C -0.687 176.665 177.300 0.088 0.000 1.150 53 P CA 1.249 64.401 63.100 0.086 0.000 0.800 53 P CB 0.346 32.065 31.700 0.032 0.000 0.787 54 S N -3.811 111.962 115.700 0.122 0.000 2.588 54 S HA 0.312 4.782 4.470 0.001 0.000 0.269 54 S C 0.969 175.626 174.600 0.094 0.000 1.157 54 S CA -0.012 58.235 58.200 0.080 0.000 0.824 54 S CB 0.919 64.150 63.200 0.051 0.000 1.126 54 S HN -0.029 nan 8.310 nan 0.000 0.464 55 S N 0.361 116.097 115.700 0.059 0.000 2.383 55 S HA -0.123 4.348 4.470 0.001 0.000 0.227 55 S C 0.981 175.639 174.600 0.098 0.000 1.026 55 S CA 1.565 59.812 58.200 0.080 0.000 0.981 55 S CB -0.898 62.326 63.200 0.041 0.000 0.818 55 S HN 0.702 nan 8.310 nan 0.000 0.472 56 D N 1.630 122.058 120.400 0.047 0.000 2.144 56 D HA -0.057 4.583 4.640 0.001 0.000 0.199 56 D C 2.144 178.433 176.300 -0.018 0.000 0.984 56 D CA 1.141 55.149 54.000 0.013 0.000 0.834 56 D CB -0.298 40.507 40.800 0.010 0.000 0.955 56 D HN 0.426 nan 8.370 nan 0.000 0.465 57 E N -0.100 120.104 120.200 0.006 0.000 2.072 57 E HA -0.129 4.221 4.350 0.001 0.000 0.191 57 E C 1.993 178.447 176.600 -0.243 0.000 0.985 57 E CA 0.228 56.618 56.400 -0.016 0.000 0.801 57 E CB -0.429 29.339 29.700 0.114 0.000 0.750 57 E HN 0.343 nan 8.360 nan 0.000 0.452 58 F N 2.621 122.239 119.950 -0.553 0.000 2.126 58 F HA -0.193 4.335 4.527 0.000 0.000 0.299 58 F C 2.018 177.487 175.800 -0.552 0.000 1.096 58 F CA 1.434 58.827 58.000 -1.012 0.000 1.255 58 F CB 0.084 38.746 39.000 -0.563 0.000 0.997 58 F HN -0.102 nan 8.300 nan 0.000 0.479 59 E N 0.450 120.406 120.200 -0.407 0.000 2.047 59 E HA -0.214 4.136 4.350 0.001 0.000 0.191 59 E C 2.410 178.818 176.600 -0.321 0.000 0.987 59 E CA 1.157 57.321 56.400 -0.394 0.000 0.799 59 E CB -0.642 28.964 29.700 -0.156 0.000 0.752 59 E HN 0.457 nan 8.360 nan 0.000 0.449 60 R N 0.616 120.987 120.500 -0.215 0.000 2.073 60 R HA -0.077 4.264 4.340 0.001 0.000 0.234 60 R C 2.465 178.674 176.300 -0.152 0.000 1.134 60 R CA 1.191 57.208 56.100 -0.138 0.000 0.952 60 R CB -0.242 30.015 30.300 -0.071 0.000 0.850 60 R HN 0.116 nan 8.270 nan 0.000 0.433 61 I N -0.047 120.402 120.570 -0.202 0.000 2.439 61 I HA -0.104 4.067 4.170 0.001 0.000 0.251 61 I C 2.387 178.356 176.117 -0.247 0.000 1.139 61 I CA 1.050 62.262 61.300 -0.145 0.000 1.438 61 I CB -0.388 37.606 38.000 -0.010 0.000 1.085 61 I HN 0.392 nan 8.210 nan 0.000 0.427 62 G N 0.511 109.067 108.800 -0.406 0.000 2.440 62 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 62 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 62 G C 1.514 176.259 174.900 -0.258 0.000 1.154 62 G CA 0.579 45.436 45.100 -0.405 0.000 0.767 62 G HN 0.411 nan 8.290 nan 0.000 0.552 63 E N 0.078 120.152 120.200 -0.209 0.000 2.208 63 E HA -0.027 4.323 4.350 0.001 0.000 0.193 63 E C 3.050 179.603 176.600 -0.079 0.000 0.988 63 E CA 0.831 57.155 56.400 -0.127 0.000 0.828 63 E CB -0.093 29.544 29.700 -0.104 0.000 0.763 63 E HN 0.469 nan 8.360 nan 0.000 0.478 64 R N 1.011 121.469 120.500 -0.070 0.000 2.093 64 R HA -0.016 4.324 4.340 0.001 0.000 0.224 64 R C 1.952 178.252 176.300 -0.001 0.000 1.101 64 R CA 1.043 57.148 56.100 0.009 0.000 0.979 64 R CB -1.207 29.134 30.300 0.068 0.000 0.877 64 R HN 0.099 nan 8.270 nan 0.000 0.441 65 I N 0.581 121.035 120.570 -0.194 0.000 2.163 65 I HA -0.250 3.921 4.170 0.001 0.000 0.240 65 I C 2.616 178.638 176.117 -0.158 0.000 1.081 65 I CA 1.685 62.713 61.300 -0.453 0.000 1.353 65 I CB -0.224 37.443 38.000 -0.555 0.000 1.054 65 I HN 0.301 nan 8.210 nan 0.000 0.407 66 S N 0.995 116.633 115.700 -0.103 0.000 2.369 66 S HA -0.148 4.322 4.470 0.001 0.000 0.225 66 S C -0.301 174.296 174.600 -0.006 0.000 1.043 66 S CA 1.974 60.148 58.200 -0.044 0.000 1.074 66 S CB -1.524 61.645 63.200 -0.053 0.000 0.962 66 S HN 0.311 nan 8.310 nan 0.000 0.433 67 P HA 0.045 nan 4.420 nan 0.000 0.217 67 P C 0.681 177.991 177.300 0.018 0.000 1.150 67 P CA 0.595 63.697 63.100 0.003 0.000 0.832 67 P CB -0.187 31.519 31.700 0.009 0.000 0.787 71 A N 0.616 123.341 122.820 -0.159 0.000 1.933 71 A HA -0.144 4.176 4.320 0.001 0.000 0.218 71 A C 1.829 179.187 177.584 -0.377 0.000 1.175 71 A CA 1.908 53.738 52.037 -0.345 0.000 0.628 71 A CB -0.575 18.066 19.000 -0.597 0.000 0.814 71 A HN 0.572 nan 8.150 nan 0.000 0.444 72 H N -2.792 116.293 119.070 0.025 0.000 2.885 72 H HA 0.272 4.828 4.556 0.001 0.000 0.260 72 H C 1.696 177.027 175.328 0.005 0.000 0.985 72 H CA 0.672 56.728 56.048 0.013 0.000 1.210 72 H CB 0.375 30.145 29.762 0.014 0.000 1.466 72 H HN 0.619 nan 8.280 nan 0.000 0.493 73 G N 1.601 110.459 108.800 0.096 0.000 2.179 73 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 73 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 73 G C 0.370 175.286 174.900 0.027 0.000 0.977 73 G CA 0.708 45.836 45.100 0.046 0.000 0.641 73 G HN 0.723 nan 8.290 nan 0.000 0.533 74 S N -1.567 114.169 115.700 0.060 0.000 2.625 74 S HA 0.765 5.236 4.470 0.001 0.000 0.271 74 S C -1.176 173.474 174.600 0.083 0.000 1.161 74 S CA -0.468 57.734 58.200 0.003 0.000 0.820 74 S CB 2.846 66.023 63.200 -0.038 0.000 1.137 74 S HN 1.606 nan 8.310 nan 0.000 0.470 75 Y N 0.018 120.234 120.300 -0.140 0.000 2.513 75 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 75 Y C -1.294 174.532 175.900 -0.122 0.000 1.055 75 Y CA -0.056 57.992 58.100 -0.086 0.000 1.020 75 Y CB 1.811 40.249 38.460 -0.037 0.000 1.301 75 Y HN 1.383 nan 8.280 nan 0.000 0.453 76 A N 4.237 126.554 122.820 -0.839 0.000 2.547 76 A HA 0.701 5.021 4.320 0.001 0.000 0.297 76 A C -1.934 175.268 177.584 -0.638 0.000 1.056 76 A CA -0.168 51.541 52.037 -0.545 0.000 0.688 76 A CB 1.476 20.323 19.000 -0.254 0.000 1.282 76 A HN 0.841 nan 8.150 nan 0.000 0.400 77 D N 0.213 120.430 120.400 -0.306 0.000 2.692 77 D HA 0.561 5.201 4.640 0.001 0.000 0.303 77 D C -1.701 174.664 176.300 0.109 0.000 1.278 77 D CA -0.417 53.541 54.000 -0.071 0.000 0.852 77 D CB 0.765 41.591 40.800 0.044 0.000 1.375 77 D HN 0.219 nan 8.370 nan 0.000 0.453 78 D N -0.323 120.190 120.400 0.188 0.000 2.481 78 D HA 0.568 5.208 4.640 0.001 0.000 0.244 78 D C -0.259 176.255 176.300 0.356 0.000 1.057 78 D CA -0.480 53.688 54.000 0.279 0.000 0.848 78 D CB 2.010 42.943 40.800 0.221 0.000 1.388 78 D HN 0.503 nan 8.370 nan 0.000 0.475 79 R N 1.235 121.947 120.500 0.352 0.000 2.734 79 R HA 0.451 4.791 4.340 0.001 0.000 0.271 79 R C -1.076 175.132 176.300 -0.154 0.000 1.021 79 R CA -0.562 55.663 56.100 0.208 0.000 0.893 79 R CB 0.404 30.781 30.300 0.127 0.000 1.244 79 R HN 0.371 nan 8.270 nan 0.000 0.464 83 R N 1.463 122.189 120.500 0.377 0.000 2.679 83 R HA 0.323 4.664 4.340 0.001 0.000 0.269 83 R C 0.136 176.542 176.300 0.177 0.000 1.076 83 R CA -0.036 56.203 56.100 0.231 0.000 1.160 83 R CB 0.503 30.785 30.300 -0.030 0.000 1.054 83 R HN 0.635 nan 8.270 nan 0.000 0.507 84 A N 0.917 123.825 122.820 0.147 0.000 2.546 84 A HA 0.336 4.656 4.320 0.001 0.000 0.243 84 A C 1.323 178.934 177.584 0.046 0.000 1.063 84 A CA 0.880 52.964 52.037 0.078 0.000 0.757 84 A CB -0.478 18.556 19.000 0.056 0.000 0.991 84 A HN 0.926 nan 8.150 nan 0.000 0.503 85 G N 0.926 109.748 108.800 0.036 0.000 2.234 85 G HA2 0.171 4.131 3.960 0.001 0.000 0.235 85 G HA3 0.171 4.131 3.960 0.001 0.000 0.235 85 G C 1.567 176.485 174.900 0.030 0.000 0.997 85 G CA 0.926 46.040 45.100 0.024 0.000 0.623 85 G HN 2.789 nan 8.290 nan 0.000 0.514 86 G N -0.289 108.540 108.800 0.048 0.000 2.231 86 G HA2 -0.138 3.822 3.960 0.001 0.000 0.206 86 G HA3 -0.138 3.822 3.960 0.001 0.000 0.206 86 G C 0.053 174.990 174.900 0.062 0.000 0.996 86 G CA 1.117 46.248 45.100 0.053 0.000 0.645 86 G HN 1.410 nan 8.290 nan 0.000 0.498 87 E N 1.008 121.244 120.200 0.060 0.000 2.417 87 E HA 0.391 4.741 4.350 0.001 0.000 0.261 87 E C 0.426 177.111 176.600 0.142 0.000 1.000 87 E CA -0.243 56.197 56.400 0.066 0.000 0.919 87 E CB 0.146 29.860 29.700 0.024 0.000 0.955 87 E HN 0.404 nan 8.360 nan 0.000 0.455 88 L N 6.176 127.465 121.223 0.110 0.000 2.334 88 L HA 0.499 4.839 4.340 0.001 0.000 0.277 88 L C -0.209 176.754 176.870 0.155 0.000 1.075 88 L CA -0.690 54.201 54.840 0.086 0.000 0.804 88 L CB 0.416 42.451 42.059 -0.039 0.000 1.174 88 L HN 0.530 nan 8.230 nan 0.000 0.438 89 F N -0.842 119.011 119.950 -0.162 0.000 2.654 89 F HA 0.511 5.039 4.527 0.001 0.000 0.308 89 F C -1.566 174.135 175.800 -0.166 0.000 1.108 89 F CA -1.449 56.476 58.000 -0.125 0.000 0.957 89 F CB 0.751 39.708 39.000 -0.072 0.000 1.309 89 F HN 0.225 nan 8.300 nan 0.000 0.446 90 W N 1.984 123.272 121.300 -0.019 0.000 2.272 90 W HA 0.542 5.202 4.660 0.000 0.000 0.318 90 W C -0.429 176.047 176.519 -0.072 0.000 1.255 90 W CA -0.315 56.974 57.345 -0.094 0.000 1.200 90 W CB 1.461 30.928 29.460 0.011 0.000 1.170 90 W HN 0.770 nan 8.180 nan 0.000 0.549 91 C N 5.217 124.585 119.300 0.112 0.000 2.481 91 C HA 0.328 4.788 4.460 0.001 0.000 0.324 91 C C -0.314 174.816 174.990 0.232 0.000 1.170 91 C CA -0.744 58.356 59.018 0.137 0.000 1.361 91 C CB -0.025 27.665 27.740 -0.082 0.000 1.977 91 C HN 0.726 nan 8.230 nan 0.000 0.459 92 H N 4.392 123.549 119.070 0.144 0.000 2.580 92 H HA 0.622 5.178 4.556 0.000 0.000 0.322 92 H C -1.127 174.227 175.328 0.043 0.000 1.082 92 H CA 0.111 56.210 56.048 0.086 0.000 1.383 92 H CB 1.208 31.006 29.762 0.060 0.000 1.450 92 H HN 0.571 nan 8.280 nan 0.000 0.505 93 V N 4.824 124.492 119.914 -0.411 0.000 2.656 93 V HA 0.247 4.367 4.120 0.001 0.000 0.307 93 V C 0.072 175.922 176.094 -0.406 0.000 1.051 93 V CA -0.666 61.388 62.300 -0.411 0.000 0.893 93 V CB 1.965 33.616 31.823 -0.286 0.000 0.999 93 V HN 0.961 nan 8.190 nan 0.000 0.426 94 T N 0.914 115.281 114.554 -0.312 0.000 2.907 94 T HA 0.914 5.265 4.350 0.001 0.000 0.292 94 T C -0.308 174.181 174.700 -0.352 0.000 1.043 94 T CA -0.381 61.570 62.100 -0.248 0.000 1.003 94 T CB 2.132 70.859 68.868 -0.235 0.000 1.084 94 T HN 1.201 nan 8.240 nan 0.000 0.483 95 G N 0.809 109.230 108.800 -0.631 0.000 2.733 95 G HA2 0.629 4.590 3.960 0.001 0.000 0.297 95 G HA3 0.629 4.590 3.960 0.001 0.000 0.297 95 G C -1.698 172.699 174.900 -0.838 0.000 1.422 95 G CA -1.054 43.149 45.100 -1.495 0.000 0.942 95 G HN 0.852 nan 8.290 nan 0.000 0.510 96 R N 1.293 121.365 120.500 -0.714 0.000 2.483 96 R HA 0.659 5.000 4.340 0.001 0.000 0.303 96 R C 0.034 176.184 176.300 -0.249 0.000 0.987 96 R CA -0.558 55.333 56.100 -0.348 0.000 0.881 96 R CB 1.420 31.602 30.300 -0.197 0.000 1.177 96 R HN 0.804 nan 8.270 nan 0.000 0.451 97 A N 3.888 126.634 122.820 -0.123 0.000 2.407 97 A HA 0.151 4.471 4.320 0.001 0.000 0.248 97 A C 0.806 178.392 177.584 0.003 0.000 1.082 97 A CA -0.456 51.584 52.037 0.005 0.000 0.785 97 A CB 0.470 19.506 19.000 0.059 0.000 1.020 97 A HN 0.818 nan 8.150 nan 0.000 0.489 98 L N 0.565 121.806 121.223 0.031 0.000 2.131 98 L HA -0.033 4.308 4.340 0.001 0.000 0.210 98 L C 0.552 177.431 176.870 0.014 0.000 1.092 98 L CA 2.094 56.945 54.840 0.019 0.000 0.759 98 L CB -0.352 41.725 42.059 0.029 0.000 0.903 98 L HN 0.812 nan 8.230 nan 0.000 0.435 99 D N -1.941 118.474 120.400 0.024 0.000 2.686 99 D HA 0.139 4.779 4.640 0.001 0.000 0.249 99 D C 1.045 177.358 176.300 0.022 0.000 1.260 99 D CA -0.491 53.520 54.000 0.018 0.000 0.910 99 D CB 1.205 42.016 40.800 0.019 0.000 1.323 99 D HN 0.134 nan 8.370 nan 0.000 0.561 100 R N 1.537 122.046 120.500 0.015 0.000 2.159 100 R HA -0.132 4.208 4.340 0.001 0.000 0.237 100 R C 1.167 177.476 176.300 0.015 0.000 1.131 100 R CA 1.881 57.990 56.100 0.016 0.000 0.982 100 R CB -0.895 29.411 30.300 0.010 0.000 0.868 100 R HN 0.384 nan 8.270 nan 0.000 0.453 101 T N -2.565 111.995 114.554 0.011 0.000 3.118 101 T HA 0.250 4.600 4.350 0.001 0.000 0.260 101 T C 0.947 175.655 174.700 0.013 0.000 1.139 101 T CA 0.343 62.447 62.100 0.007 0.000 1.085 101 T CB 0.359 69.229 68.868 0.002 0.000 0.934 101 T HN 0.334 nan 8.240 nan 0.000 0.518 102 A N 2.553 125.388 122.820 0.025 0.000 3.165 102 A HA 0.572 4.892 4.320 0.001 0.000 0.331 102 A C -1.300 176.320 177.584 0.059 0.000 1.034 102 A CA -1.353 50.705 52.037 0.035 0.000 0.906 102 A CB 0.795 19.816 19.000 0.036 0.000 1.054 102 A HN 0.229 nan 8.150 nan 0.000 0.484 103 P HA -0.102 nan 4.420 nan 0.000 0.218 103 P C 0.771 178.167 177.300 0.160 0.000 1.149 103 P CA 0.970 64.124 63.100 0.089 0.000 0.817 103 P CB 0.261 31.993 31.700 0.054 0.000 0.785 104 L N -1.955 119.338 121.223 0.116 0.000 2.818 104 L HA 0.339 4.679 4.340 0.001 0.000 0.243 104 L C 1.465 178.420 176.870 0.140 0.000 1.185 104 L CA -0.489 54.430 54.840 0.131 0.000 0.988 104 L CB -0.078 41.999 42.059 0.029 0.000 1.292 104 L HN -0.093 nan 8.230 nan 0.000 0.519 105 A N 0.425 123.328 122.820 0.139 0.000 3.204 105 A HA 0.740 5.060 4.320 0.001 0.000 0.197 105 A C 0.701 178.386 177.584 0.167 0.000 1.915 105 A CA 0.126 52.235 52.037 0.120 0.000 0.878 105 A CB -0.268 18.779 19.000 0.079 0.000 1.868 105 A HN 0.165 nan 8.150 nan 0.000 0.685 106 A N -1.355 121.541 122.820 0.126 0.000 2.565 106 A HA 0.479 4.799 4.320 0.001 0.000 0.237 106 A C 0.569 178.266 177.584 0.188 0.000 1.053 106 A CA 0.857 52.978 52.037 0.139 0.000 0.755 106 A CB -0.995 18.054 19.000 0.083 0.000 0.980 106 A HN 2.169 nan 8.150 nan 0.000 0.506 107 G N -0.328 108.627 108.800 0.259 0.000 2.576 107 G HA2 0.533 4.493 3.960 0.001 0.000 0.290 107 G HA3 0.533 4.493 3.960 0.001 0.000 0.290 107 G C -1.544 173.513 174.900 0.263 0.000 1.442 107 G CA -0.405 44.840 45.100 0.243 0.000 0.792 107 G HN 1.056 nan 8.290 nan 0.000 0.491 108 V N 0.202 120.141 119.914 0.041 0.000 2.417 108 V HA 0.663 4.784 4.120 0.001 0.000 0.291 108 V C -1.081 174.937 176.094 -0.127 0.000 1.024 108 V CA -0.360 61.994 62.300 0.090 0.000 0.861 108 V CB 1.151 33.006 31.823 0.053 0.000 0.985 108 V HN 0.649 nan 8.190 nan 0.000 0.436 109 W N 2.364 123.794 121.300 0.216 0.000 2.819 109 W HA 0.683 5.343 4.660 0.000 0.000 0.337 109 W C 0.203 176.801 176.519 0.132 0.000 1.077 109 W CA -0.545 56.883 57.345 0.139 0.000 1.226 109 W CB 2.177 31.786 29.460 0.248 0.000 1.419 109 W HN 0.594 nan 8.180 nan 0.000 0.502 110 T N -0.339 114.268 114.554 0.087 0.000 2.887 110 T HA 0.823 5.174 4.350 0.001 0.000 0.288 110 T C -1.238 173.342 174.700 -0.200 0.000 1.021 110 T CA -0.620 61.529 62.100 0.082 0.000 1.000 110 T CB 1.191 70.083 68.868 0.040 0.000 1.034 110 T HN 0.167 nan 8.240 nan 0.000 0.467 111 F N 0.573 120.641 119.950 0.196 0.000 2.561 111 F HA 0.631 5.158 4.527 -0.000 0.000 0.313 111 F C 0.109 176.023 175.800 0.190 0.000 1.126 111 F CA -0.762 57.368 58.000 0.216 0.000 0.918 111 F CB 2.440 41.635 39.000 0.325 0.000 1.199 111 F HN 0.784 nan 8.300 nan 0.000 0.444 112 E N 2.081 122.482 120.200 0.335 0.000 2.275 112 E HA 0.164 4.514 4.350 0.001 0.000 0.270 112 E C -1.890 174.881 176.600 0.286 0.000 0.882 112 E CA -0.812 55.747 56.400 0.265 0.000 0.758 112 E CB 1.728 31.562 29.700 0.224 0.000 1.195 112 E HN 0.532 nan 8.360 nan 0.000 0.419 113 D N 4.466 125.004 120.400 0.230 0.000 2.343 113 D HA 0.097 4.737 4.640 0.001 0.000 0.255 113 D C 0.734 177.163 176.300 0.216 0.000 1.187 113 D CA 0.046 54.206 54.000 0.267 0.000 0.875 113 D CB 1.066 41.895 40.800 0.049 0.000 1.136 113 D HN 0.544 nan 8.370 nan 0.000 0.469 114 L N 2.743 124.133 121.223 0.278 0.000 2.529 114 L HA -0.028 4.313 4.340 0.001 0.000 0.223 114 L C 2.204 179.173 176.870 0.165 0.000 1.113 114 L CA 0.233 55.187 54.840 0.190 0.000 0.861 114 L CB -0.152 42.018 42.059 0.185 0.000 1.012 114 L HN 0.358 nan 8.230 nan 0.000 0.461 115 S N -0.230 115.596 115.700 0.210 0.000 2.496 115 S HA 0.168 4.639 4.470 0.001 0.000 0.224 115 S C 1.129 175.776 174.600 0.077 0.000 0.996 115 S CA 0.153 58.446 58.200 0.155 0.000 0.927 115 S CB -0.060 63.252 63.200 0.186 0.000 0.774 115 S HN 0.246 nan 8.310 nan 0.000 0.524 116 A N 0.000 122.856 122.820 0.060 0.000 2.254 116 A HA 0.000 4.320 4.320 0.001 0.000 0.244 116 A CA 0.000 52.049 52.037 0.021 0.000 0.836 116 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486