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 3hh1_1_A DATA FIRST_RESID 6 DATA SEQUENCE AHKGTLYVVA TPLGNLDDXT FRAVNTLRNA GAIACEDTRR TSILLKHFGI DATA SEQUENCE EGKRLVSYHS FNEERAVRQV IELLEEGSDV ALVTDAGTPA ISDPGYTXAS DATA SEQUENCE AAHAAGLPVV PVP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.619 177.584 0.058 0.000 1.274 6 A CA 0.000 52.063 52.037 0.043 0.000 0.836 6 A CB 0.000 19.011 19.000 0.018 0.000 0.831 7 H N 2.132 121.198 119.070 -0.007 0.000 2.803 7 H HA 0.412 4.968 4.556 0.001 0.000 0.330 7 H C 0.319 175.639 175.328 -0.012 0.000 1.057 7 H CA 0.972 57.015 56.048 -0.008 0.000 1.458 7 H CB 0.600 30.361 29.762 -0.002 0.000 1.470 7 H HN 0.551 nan 8.280 nan 0.000 0.560 8 K N 3.584 123.762 120.400 -0.370 0.000 2.249 8 K HA 0.268 4.588 4.320 0.000 0.000 0.280 8 K C 0.475 176.942 176.600 -0.221 0.000 1.033 8 K CA -0.243 55.903 56.287 -0.234 0.000 0.946 8 K CB 1.245 33.611 32.500 -0.223 0.000 1.005 8 K HN 0.773 nan 8.250 nan 0.000 0.469 9 G N 1.166 109.929 108.800 -0.062 0.000 2.572 9 G HA2 0.139 4.099 3.960 0.000 0.000 0.261 9 G HA3 0.139 4.099 3.960 0.000 0.000 0.261 9 G C -0.545 174.290 174.900 -0.108 0.000 1.197 9 G CA -0.321 44.767 45.100 -0.020 0.000 0.870 9 G HN 0.432 nan 8.290 nan 0.000 0.548 10 T N 0.686 115.153 114.554 -0.145 0.000 2.824 10 T HA 0.316 4.666 4.350 0.000 0.000 0.280 10 T C -0.280 174.200 174.700 -0.366 0.000 0.995 10 T CA -0.300 61.598 62.100 -0.336 0.000 1.009 10 T CB 1.533 70.049 68.868 -0.586 0.000 0.955 10 T HN 0.329 nan 8.240 nan 0.000 0.452 11 L N 4.918 125.951 121.223 -0.316 0.000 2.295 11 L HA 0.381 4.721 4.340 0.000 0.000 0.288 11 L C -1.296 175.397 176.870 -0.295 0.000 1.079 11 L CA -0.364 54.340 54.840 -0.228 0.000 0.830 11 L CB -0.547 41.417 42.059 -0.158 0.000 1.200 11 L HN 0.540 nan 8.230 nan 0.000 0.438 12 Y N 4.100 124.381 120.300 -0.032 0.000 2.365 12 Y HA 0.387 4.937 4.550 0.001 0.000 0.340 12 Y C 0.216 176.096 175.900 -0.034 0.000 1.016 12 Y CA -0.457 57.626 58.100 -0.028 0.000 1.196 12 Y CB 1.148 39.593 38.460 -0.025 0.000 1.167 12 Y HN 0.247 nan 8.280 nan 0.000 0.509 13 V N 5.526 125.506 119.914 0.111 0.000 2.364 13 V HA 0.308 4.428 4.120 0.000 0.000 0.272 13 V C -0.365 175.772 176.094 0.072 0.000 1.036 13 V CA -0.790 61.546 62.300 0.060 0.000 0.880 13 V CB 0.890 32.735 31.823 0.037 0.000 0.991 13 V HN 0.479 nan 8.190 nan 0.000 0.460 14 V N 4.656 124.600 119.914 0.051 0.000 2.357 14 V HA 0.666 4.786 4.120 0.000 0.000 0.284 14 V C 0.528 176.637 176.094 0.025 0.000 1.018 14 V CA -0.653 61.665 62.300 0.030 0.000 0.841 14 V CB 1.543 33.370 31.823 0.008 0.000 0.991 14 V HN 0.927 nan 8.190 nan 0.000 0.437 15 A N 4.050 126.884 122.820 0.024 0.000 2.366 15 A HA 0.734 5.054 4.320 0.000 0.000 0.272 15 A C 0.498 178.095 177.584 0.022 0.000 1.135 15 A CA -0.152 51.899 52.037 0.023 0.000 0.804 15 A CB 0.372 19.385 19.000 0.022 0.000 1.064 15 A HN 0.973 nan 8.150 nan 0.000 0.499 16 T N 1.437 116.006 114.554 0.025 0.000 2.848 16 T HA 0.743 5.093 4.350 0.000 0.000 0.285 16 T C -2.905 171.808 174.700 0.023 0.000 0.995 16 T CA -1.875 60.245 62.100 0.034 0.000 0.970 16 T CB 1.960 70.856 68.868 0.047 0.000 0.976 16 T HN 0.454 nan 8.240 nan 0.000 0.441 17 P HA 0.169 nan 4.420 nan 0.000 0.276 17 P C 0.780 178.073 177.300 -0.011 0.000 1.252 17 P CA -0.873 62.230 63.100 0.005 0.000 0.802 17 P CB 1.100 32.804 31.700 0.007 0.000 1.035 18 L N 0.134 121.347 121.223 -0.017 0.000 2.109 18 L HA 0.133 4.473 4.340 0.000 0.000 0.207 18 L C 0.882 177.720 176.870 -0.053 0.000 1.086 18 L CA 2.063 56.886 54.840 -0.028 0.000 0.760 18 L CB -1.013 41.035 42.059 -0.018 0.000 0.910 18 L HN 0.538 nan 8.230 nan 0.000 0.437 19 G N -2.026 106.744 108.800 -0.050 0.000 3.042 19 G HA2 0.259 4.219 3.960 0.000 0.000 0.278 19 G HA3 0.259 4.219 3.960 0.000 0.000 0.278 19 G C -0.423 174.437 174.900 -0.067 0.000 1.371 19 G CA -0.442 44.615 45.100 -0.071 0.000 1.009 19 G HN 0.158 nan 8.290 nan 0.000 0.523 20 N N -0.659 118.001 118.700 -0.067 0.000 2.714 20 N HA -0.136 4.604 4.740 0.000 0.000 0.252 20 N C 1.579 177.072 175.510 -0.028 0.000 1.014 20 N CA 0.520 53.550 53.050 -0.033 0.000 0.735 20 N CB -0.809 37.677 38.487 -0.002 0.000 0.924 20 N HN 0.479 nan 8.380 nan 0.000 0.540 21 L N -0.612 120.533 121.223 -0.130 0.000 2.127 21 L HA -0.184 4.156 4.340 0.000 0.000 0.211 21 L C 1.516 178.494 176.870 0.179 0.000 1.089 21 L CA 1.248 56.035 54.840 -0.088 0.000 0.757 21 L CB -0.164 41.565 42.059 -0.549 0.000 0.899 21 L HN 0.123 nan 8.230 nan 0.000 0.434 22 D N -0.367 120.133 120.400 0.167 0.000 2.350 22 D HA -0.062 4.578 4.640 0.000 0.000 0.216 22 D C 0.664 177.089 176.300 0.207 0.000 0.968 22 D CA 0.657 54.837 54.000 0.299 0.000 0.894 22 D CB -0.131 40.812 40.800 0.238 0.000 0.909 22 D HN 0.309 nan 8.370 nan 0.000 0.520 26 F N 1.856 121.763 119.950 -0.072 0.000 2.120 26 F HA -0.038 4.489 4.527 0.000 0.000 0.300 26 F C 2.665 178.395 175.800 -0.118 0.000 1.095 26 F CA 2.080 60.022 58.000 -0.096 0.000 1.249 26 F CB -0.046 38.917 39.000 -0.062 0.000 0.995 26 F HN 0.743 nan 8.300 nan 0.000 0.480 27 R N 0.294 120.813 120.500 0.031 0.000 2.096 27 R HA -0.215 4.125 4.340 0.000 0.000 0.240 27 R C 2.328 178.500 176.300 -0.214 0.000 1.139 27 R CA 1.519 57.575 56.100 -0.074 0.000 0.952 27 R CB -0.722 29.575 30.300 -0.005 0.000 0.854 27 R HN 0.419 nan 8.270 nan 0.000 0.436 28 A N 0.048 122.757 122.820 -0.185 0.000 1.898 28 A HA -0.085 4.235 4.320 0.000 0.000 0.216 28 A C 2.264 179.666 177.584 -0.303 0.000 1.181 28 A CA 1.498 53.415 52.037 -0.200 0.000 0.620 28 A CB -0.439 18.486 19.000 -0.125 0.000 0.819 28 A HN 0.230 nan 8.150 nan 0.000 0.442 29 V N 0.953 120.604 119.914 -0.438 0.000 2.427 29 V HA -0.242 3.878 4.120 0.000 0.000 0.248 29 V C 2.393 178.171 176.094 -0.527 0.000 1.051 29 V CA 2.032 63.964 62.300 -0.613 0.000 1.048 29 V CB -0.976 30.306 31.823 -0.901 0.000 0.666 29 V HN 0.712 nan 8.190 nan 0.000 0.456 30 N N -0.008 118.319 118.700 -0.622 0.000 2.188 30 N HA -0.162 4.578 4.740 0.000 0.000 0.184 30 N C 1.800 177.109 175.510 -0.335 0.000 1.018 30 N CA 1.843 54.568 53.050 -0.542 0.000 0.858 30 N CB 0.081 38.162 38.487 -0.676 0.000 0.989 30 N HN 0.484 nan 8.380 nan 0.000 0.426 31 T N 1.913 116.270 114.554 -0.328 0.000 2.684 31 T HA -0.090 4.261 4.350 0.000 0.000 0.267 31 T C 2.046 176.626 174.700 -0.201 0.000 1.036 31 T CA 0.899 62.818 62.100 -0.301 0.000 1.148 31 T CB -0.204 68.441 68.868 -0.371 0.000 0.863 31 T HN 0.191 nan 8.240 nan 0.000 0.436 32 L N 0.346 121.459 121.223 -0.183 0.000 2.056 32 L HA -0.036 4.304 4.340 0.000 0.000 0.207 32 L C 2.874 179.688 176.870 -0.095 0.000 1.078 32 L CA 1.247 56.022 54.840 -0.110 0.000 0.749 32 L CB -0.520 41.479 42.059 -0.100 0.000 0.901 32 L HN 0.152 nan 8.230 nan 0.000 0.433 33 R N 0.454 120.868 120.500 -0.143 0.000 2.091 33 R HA -0.138 4.202 4.340 0.000 0.000 0.238 33 R C 1.275 177.533 176.300 -0.071 0.000 1.136 33 R CA 1.618 57.655 56.100 -0.104 0.000 0.959 33 R CB 0.030 30.239 30.300 -0.150 0.000 0.856 33 R HN 0.391 nan 8.270 nan 0.000 0.437 34 N N -0.120 118.529 118.700 -0.085 0.000 2.230 34 N HA 0.118 4.858 4.740 0.000 0.000 0.202 34 N C -0.579 174.916 175.510 -0.026 0.000 1.119 34 N CA 0.325 53.344 53.050 -0.052 0.000 0.851 34 N CB 1.077 39.527 38.487 -0.062 0.000 0.990 34 N HN 0.177 nan 8.380 nan 0.000 0.497 35 A N -0.025 122.783 122.820 -0.021 0.000 2.445 35 A HA 0.474 4.794 4.320 0.000 0.000 0.242 35 A C 1.611 179.209 177.584 0.024 0.000 1.075 35 A CA 0.239 52.287 52.037 0.018 0.000 0.777 35 A CB 0.107 19.122 19.000 0.025 0.000 1.013 35 A HN 0.243 nan 8.150 nan 0.000 0.493 36 G N 0.375 109.198 108.800 0.039 0.000 2.422 36 G HA2 0.370 4.330 3.960 0.000 0.000 0.218 36 G HA3 0.370 4.330 3.960 0.000 0.000 0.218 36 G C 0.560 175.475 174.900 0.026 0.000 1.140 36 G CA 1.455 46.573 45.100 0.031 0.000 0.775 36 G HN 1.801 nan 8.290 nan 0.000 0.545 37 A N -1.242 121.595 122.820 0.029 0.000 2.608 37 A HA 0.677 4.997 4.320 0.000 0.000 0.292 37 A C -1.576 176.024 177.584 0.026 0.000 1.066 37 A CA -0.666 51.386 52.037 0.025 0.000 0.676 37 A CB 0.869 19.882 19.000 0.022 0.000 1.277 37 A HN 0.106 nan 8.150 nan 0.000 0.413 38 I N 1.153 121.737 120.570 0.024 0.000 2.406 38 I HA 0.582 4.753 4.170 0.000 0.000 0.290 38 I C 0.423 176.552 176.117 0.021 0.000 0.999 38 I CA -0.540 60.774 61.300 0.023 0.000 1.124 38 I CB 1.901 39.915 38.000 0.024 0.000 1.289 38 I HN 0.817 nan 8.210 nan 0.000 0.441 39 A N 6.010 128.839 122.820 0.015 0.000 2.317 39 A HA 0.819 5.139 4.320 0.000 0.000 0.327 39 A C -0.518 177.070 177.584 0.006 0.000 1.178 39 A CA -0.403 51.640 52.037 0.011 0.000 0.817 39 A CB 0.921 19.921 19.000 -0.001 0.000 1.189 39 A HN 0.934 nan 8.150 nan 0.000 0.489 40 C N 0.411 119.718 119.300 0.011 0.000 3.239 40 C HA 0.665 5.125 4.460 0.000 0.000 0.329 40 C C 0.578 175.576 174.990 0.013 0.000 1.252 40 C CA -0.459 58.564 59.018 0.007 0.000 1.323 40 C CB 1.452 29.201 27.740 0.014 0.000 1.663 40 C HN 0.942 nan 8.230 nan 0.000 0.487 41 E N 0.037 120.246 120.200 0.016 0.000 2.276 41 E HA -0.016 4.334 4.350 0.000 0.000 0.193 41 E C -0.325 176.288 176.600 0.022 0.000 0.983 41 E CA 0.724 57.150 56.400 0.044 0.000 0.861 41 E CB 0.279 30.015 29.700 0.060 0.000 0.817 41 E HN 0.780 nan 8.360 nan 0.000 0.485 42 D N 0.362 120.776 120.400 0.023 0.000 2.458 42 D HA 0.117 4.757 4.640 0.000 0.000 0.258 42 D C 0.323 176.641 176.300 0.029 0.000 1.134 42 D CA -0.129 53.890 54.000 0.031 0.000 0.915 42 D CB 1.013 41.831 40.800 0.031 0.000 1.028 42 D HN -0.158 nan 8.370 nan 0.000 0.508 43 T N 1.897 116.472 114.554 0.034 0.000 2.788 43 T HA -0.130 4.221 4.350 0.000 0.000 0.268 43 T C 1.867 176.591 174.700 0.039 0.000 1.044 43 T CA 0.797 62.920 62.100 0.038 0.000 1.139 43 T CB 0.242 69.143 68.868 0.054 0.000 0.867 43 T HN 0.321 nan 8.240 nan 0.000 0.454 44 R N 0.742 121.266 120.500 0.041 0.000 2.073 44 R HA -0.026 4.314 4.340 0.000 0.000 0.234 44 R C 2.728 179.043 176.300 0.025 0.000 1.134 44 R CA 1.398 57.517 56.100 0.033 0.000 0.952 44 R CB -0.142 30.178 30.300 0.033 0.000 0.850 44 R HN 0.270 nan 8.270 nan 0.000 0.433 45 R N -0.383 120.131 120.500 0.023 0.000 2.096 45 R HA -0.095 4.245 4.340 0.000 0.000 0.235 45 R C 1.713 178.025 176.300 0.019 0.000 1.127 45 R CA 2.042 58.151 56.100 0.015 0.000 0.968 45 R CB -0.220 30.089 30.300 0.014 0.000 0.861 45 R HN 0.169 nan 8.270 nan 0.000 0.440 46 T N 0.023 114.593 114.554 0.027 0.000 2.821 46 T HA -0.055 4.295 4.350 0.000 0.000 0.267 46 T C 1.891 176.616 174.700 0.041 0.000 1.046 46 T CA 1.526 63.647 62.100 0.036 0.000 1.139 46 T CB -0.119 68.770 68.868 0.034 0.000 0.871 46 T HN 0.257 nan 8.240 nan 0.000 0.454 47 S N 1.199 116.921 115.700 0.036 0.000 2.368 47 S HA -0.011 4.459 4.470 0.000 0.000 0.225 47 S C 2.029 176.650 174.600 0.034 0.000 1.030 47 S CA 0.871 59.093 58.200 0.037 0.000 0.999 47 S CB -0.428 62.792 63.200 0.032 0.000 0.844 47 S HN 0.419 nan 8.310 nan 0.000 0.459 48 I N 1.165 121.749 120.570 0.023 0.000 2.163 48 I HA -0.209 3.961 4.170 0.000 0.000 0.243 48 I C 2.344 178.467 176.117 0.010 0.000 1.085 48 I CA 1.043 62.349 61.300 0.011 0.000 1.347 48 I CB -0.331 37.666 38.000 -0.006 0.000 1.044 48 I HN 0.248 nan 8.210 nan 0.000 0.408 49 L N 0.588 121.819 121.223 0.013 0.000 2.012 49 L HA -0.248 4.092 4.340 0.000 0.000 0.210 49 L C 2.502 179.448 176.870 0.127 0.000 1.073 49 L CA 1.693 56.553 54.840 0.032 0.000 0.748 49 L CB -0.196 41.912 42.059 0.081 0.000 0.891 49 L HN 0.169 nan 8.230 nan 0.000 0.431 50 L N -0.230 121.070 121.223 0.129 0.000 2.046 50 L HA -0.269 4.071 4.340 0.000 0.000 0.208 50 L C 2.719 179.660 176.870 0.119 0.000 1.077 50 L CA 1.749 56.679 54.840 0.150 0.000 0.747 50 L CB -0.750 41.365 42.059 0.094 0.000 0.896 50 L HN 0.337 nan 8.230 nan 0.000 0.432 51 K N -0.185 120.256 120.400 0.069 0.000 2.063 51 K HA -0.291 4.029 4.320 0.000 0.000 0.208 51 K C 2.173 178.783 176.600 0.015 0.000 1.048 51 K CA 1.916 58.227 56.287 0.039 0.000 0.928 51 K CB -0.199 32.316 32.500 0.026 0.000 0.713 51 K HN 0.309 nan 8.250 nan 0.000 0.442 52 H N -0.840 118.153 119.070 -0.128 0.000 2.353 52 H HA -0.143 4.413 4.556 0.000 0.000 0.298 52 H C 0.995 176.146 175.328 -0.295 0.000 1.103 52 H CA 2.289 58.170 56.048 -0.279 0.000 1.293 52 H CB -0.039 29.424 29.762 -0.499 0.000 1.372 52 H HN 0.187 nan 8.280 nan 0.000 0.501 53 F N -0.374 119.607 119.950 0.052 0.000 2.693 53 F HA 0.273 4.801 4.527 0.000 0.000 0.303 53 F C 1.734 177.513 175.800 -0.035 0.000 1.097 53 F CA 0.516 58.510 58.000 -0.010 0.000 1.330 53 F CB 0.185 39.208 39.000 0.038 0.000 1.067 53 F HN 0.350 nan 8.300 nan 0.000 0.565 54 G N 1.637 110.495 108.800 0.097 0.000 2.273 54 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 54 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 54 G C 0.089 175.029 174.900 0.066 0.000 1.047 54 G CA -0.156 44.977 45.100 0.056 0.000 0.869 54 G HN 0.365 nan 8.290 nan 0.000 0.502 55 I N 0.711 121.335 120.570 0.089 0.000 2.291 55 I HA 0.310 4.480 4.170 0.000 0.000 0.292 55 I C 0.477 176.621 176.117 0.046 0.000 1.064 55 I CA -0.145 61.193 61.300 0.062 0.000 1.269 55 I CB 0.763 38.808 38.000 0.074 0.000 1.418 55 I HN 0.173 nan 8.210 nan 0.000 0.485 56 E N 4.028 124.246 120.200 0.030 0.000 2.195 56 E HA 0.499 4.849 4.350 0.000 0.000 0.271 56 E C 0.640 177.252 176.600 0.020 0.000 0.923 56 E CA -0.474 55.940 56.400 0.025 0.000 0.790 56 E CB 1.895 31.607 29.700 0.019 0.000 1.155 56 E HN 0.798 nan 8.360 nan 0.000 0.402 57 G N 2.181 110.993 108.800 0.020 0.000 2.148 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 57 G C 0.241 175.152 174.900 0.018 0.000 0.981 57 G CA 0.538 45.649 45.100 0.018 0.000 0.670 57 G HN 0.330 nan 8.290 nan 0.000 0.528 58 K N 0.788 121.201 120.400 0.021 0.000 2.401 58 K HA 0.390 4.710 4.320 0.000 0.000 0.278 58 K C 0.929 177.542 176.600 0.022 0.000 1.018 58 K CA -0.592 55.707 56.287 0.020 0.000 0.981 58 K CB 0.322 32.836 32.500 0.023 0.000 0.933 58 K HN 0.360 nan 8.250 nan 0.000 0.477 59 R N 4.961 125.473 120.500 0.021 0.000 2.401 59 R HA 0.149 4.489 4.340 0.000 0.000 0.299 59 R C -0.705 175.610 176.300 0.025 0.000 1.064 59 R CA -0.118 55.996 56.100 0.023 0.000 1.000 59 R CB 0.141 30.453 30.300 0.021 0.000 0.973 59 R HN 0.573 nan 8.270 nan 0.000 0.438 60 L N 4.935 126.175 121.223 0.028 0.000 2.317 60 L HA 0.437 4.777 4.340 0.000 0.000 0.281 60 L C -0.609 176.280 176.870 0.032 0.000 1.024 60 L CA -1.171 53.687 54.840 0.030 0.000 0.810 60 L CB 2.086 44.165 42.059 0.034 0.000 1.240 60 L HN 0.383 nan 8.230 nan 0.000 0.427 61 V N 1.823 121.755 119.914 0.029 0.000 2.334 61 V HA 0.256 4.376 4.120 0.000 0.000 0.281 61 V C 0.166 176.275 176.094 0.026 0.000 1.016 61 V CA -0.491 61.829 62.300 0.032 0.000 0.832 61 V CB 1.542 33.384 31.823 0.032 0.000 0.999 61 V HN 0.864 nan 8.190 nan 0.000 0.439 62 S N 5.038 120.745 115.700 0.013 0.000 2.429 62 S HA 0.555 5.026 4.470 0.000 0.000 0.302 62 S C -0.898 173.583 174.600 -0.198 0.000 1.115 62 S CA -0.566 57.590 58.200 -0.074 0.000 1.095 62 S CB 0.711 63.886 63.200 -0.040 0.000 0.987 62 S HN 0.611 nan 8.310 nan 0.000 0.474 63 Y N 4.729 124.841 120.300 -0.314 0.000 2.336 63 Y HA 0.374 4.924 4.550 0.000 0.000 0.335 63 Y C 0.075 175.706 175.900 -0.450 0.000 1.046 63 Y CA -0.076 57.866 58.100 -0.264 0.000 1.198 63 Y CB 0.437 38.821 38.460 -0.126 0.000 1.182 63 Y HN 0.743 nan 8.280 nan 0.000 0.502 64 H N 3.496 122.270 119.070 -0.494 0.000 2.717 64 H HA 0.204 4.760 4.556 0.000 0.000 0.366 64 H C 0.660 175.689 175.328 -0.497 0.000 1.132 64 H CA -0.531 55.339 56.048 -0.297 0.000 1.180 64 H CB 2.239 31.948 29.762 -0.088 0.000 1.678 64 H HN 0.697 nan 8.280 nan 0.000 0.537 65 S N 1.781 117.413 115.700 -0.112 0.000 2.369 65 S HA -0.234 4.236 4.470 0.000 0.000 0.225 65 S C 1.786 176.372 174.600 -0.023 0.000 1.043 65 S CA 1.981 60.146 58.200 -0.058 0.000 1.074 65 S CB -0.330 62.922 63.200 0.088 0.000 0.962 65 S HN 0.619 nan 8.310 nan 0.000 0.433 66 F N 2.374 122.285 119.950 -0.065 0.000 2.202 66 F HA -0.018 4.510 4.527 0.000 0.000 0.301 66 F C 1.303 177.063 175.800 -0.066 0.000 1.082 66 F CA 1.149 59.118 58.000 -0.052 0.000 1.313 66 F CB -0.114 38.859 39.000 -0.045 0.000 1.024 66 F HN 0.122 nan 8.300 nan 0.000 0.495 67 N N 0.872 119.428 118.700 -0.239 0.000 2.328 67 N HA -0.011 4.729 4.740 0.000 0.000 0.247 67 N C 1.383 176.729 175.510 -0.272 0.000 1.165 67 N CA 0.304 53.160 53.050 -0.322 0.000 0.873 67 N CB -0.018 38.402 38.487 -0.111 0.000 1.125 67 N HN 0.594 nan 8.380 nan 0.000 0.513 68 E N 1.589 121.595 120.200 -0.324 0.000 2.086 68 E HA -0.239 4.112 4.350 0.000 0.000 0.200 68 E C 1.049 177.592 176.600 -0.095 0.000 1.012 68 E CA 1.466 57.679 56.400 -0.312 0.000 0.812 68 E CB 0.146 29.782 29.700 -0.107 0.000 0.743 68 E HN 0.350 nan 8.360 nan 0.000 0.453 69 E N 0.054 120.192 120.200 -0.104 0.000 2.085 69 E HA -0.241 4.110 4.350 0.000 0.000 0.194 69 E C 2.310 178.881 176.600 -0.048 0.000 0.994 69 E CA 1.206 57.570 56.400 -0.061 0.000 0.801 69 E CB -0.145 29.501 29.700 -0.089 0.000 0.743 69 E HN 0.227 nan 8.360 nan 0.000 0.453 70 R N 0.451 120.905 120.500 -0.077 0.000 2.075 70 R HA -0.122 4.218 4.340 0.000 0.000 0.232 70 R C 2.208 178.503 176.300 -0.009 0.000 1.126 70 R CA 1.315 57.387 56.100 -0.046 0.000 0.963 70 R CB -0.160 30.106 30.300 -0.056 0.000 0.858 70 R HN 0.122 nan 8.270 nan 0.000 0.435 71 A N 0.263 123.085 122.820 0.002 0.000 1.898 71 A HA -0.069 4.252 4.320 0.000 0.000 0.216 71 A C 2.248 179.875 177.584 0.072 0.000 1.181 71 A CA 1.452 53.523 52.037 0.056 0.000 0.620 71 A CB -0.484 18.586 19.000 0.117 0.000 0.819 71 A HN 0.219 nan 8.150 nan 0.000 0.442 72 V N 0.103 120.067 119.914 0.084 0.000 2.295 72 V HA -0.269 3.851 4.120 0.000 0.000 0.246 72 V C 2.635 178.740 176.094 0.019 0.000 1.049 72 V CA 2.336 64.670 62.300 0.057 0.000 1.024 72 V CB -0.857 31.004 31.823 0.063 0.000 0.648 72 V HN 0.671 nan 8.190 nan 0.000 0.447 73 R N -0.200 120.305 120.500 0.009 0.000 2.083 73 R HA -0.221 4.119 4.340 0.000 0.000 0.237 73 R C 2.430 178.730 176.300 -0.000 0.000 1.137 73 R CA 1.966 58.065 56.100 -0.002 0.000 0.951 73 R CB -0.252 30.043 30.300 -0.010 0.000 0.851 73 R HN 0.600 nan 8.270 nan 0.000 0.434 74 Q N -0.486 119.318 119.800 0.006 0.000 2.096 74 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 74 Q C 2.166 178.169 176.000 0.005 0.000 0.982 74 Q CA 1.825 57.632 55.803 0.008 0.000 0.850 74 Q CB 0.050 28.797 28.738 0.015 0.000 0.901 74 Q HN 0.232 nan 8.270 nan 0.000 0.422 75 V N 0.951 120.869 119.914 0.006 0.000 2.307 75 V HA -0.234 3.886 4.120 0.000 0.000 0.245 75 V C 2.171 178.256 176.094 -0.015 0.000 1.045 75 V CA 1.222 63.519 62.300 -0.004 0.000 1.024 75 V CB -0.399 31.418 31.823 -0.010 0.000 0.651 75 V HN 0.370 nan 8.190 nan 0.000 0.449 76 I N 0.131 120.691 120.570 -0.016 0.000 2.226 76 I HA -0.206 3.965 4.170 0.000 0.000 0.245 76 I C 2.507 178.613 176.117 -0.019 0.000 1.100 76 I CA 1.614 62.900 61.300 -0.023 0.000 1.374 76 I CB -1.184 36.802 38.000 -0.023 0.000 1.057 76 I HN 0.473 nan 8.210 nan 0.000 0.413 77 E N 0.361 120.554 120.200 -0.011 0.000 2.077 77 E HA -0.241 4.109 4.350 0.000 0.000 0.193 77 E C 2.170 178.767 176.600 -0.005 0.000 0.989 77 E CA 0.911 57.306 56.400 -0.008 0.000 0.800 77 E CB -0.150 29.548 29.700 -0.004 0.000 0.746 77 E HN 0.184 nan 8.360 nan 0.000 0.452 78 L N 0.977 122.199 121.223 -0.003 0.000 2.046 78 L HA -0.152 4.188 4.340 0.000 0.000 0.208 78 L C 2.069 178.940 176.870 0.000 0.000 1.077 78 L CA 1.489 56.330 54.840 0.003 0.000 0.747 78 L CB -0.502 41.561 42.059 0.007 0.000 0.896 78 L HN 0.146 nan 8.230 nan 0.000 0.432 79 L N -0.947 120.268 121.223 -0.013 0.000 2.046 79 L HA -0.185 4.156 4.340 0.000 0.000 0.208 79 L C 2.540 179.395 176.870 -0.025 0.000 1.077 79 L CA 1.089 55.914 54.840 -0.025 0.000 0.747 79 L CB -0.653 41.377 42.059 -0.048 0.000 0.896 79 L HN 0.276 nan 8.230 nan 0.000 0.432 80 E N 0.096 120.282 120.200 -0.023 0.000 2.153 80 E HA -0.181 4.169 4.350 0.000 0.000 0.194 80 E C 1.790 178.387 176.600 -0.005 0.000 0.988 80 E CA 0.843 57.230 56.400 -0.021 0.000 0.811 80 E CB -0.108 29.580 29.700 -0.020 0.000 0.746 80 E HN 0.484 nan 8.360 nan 0.000 0.466 81 E N -0.241 119.961 120.200 0.003 0.000 2.511 81 E HA 0.013 4.363 4.350 0.000 0.000 0.196 81 E C 0.986 177.605 176.600 0.032 0.000 1.066 81 E CA 0.590 56.998 56.400 0.015 0.000 0.871 81 E CB 0.237 29.944 29.700 0.012 0.000 0.863 81 E HN 0.387 nan 8.360 nan 0.000 0.520 82 G N 1.583 110.408 108.800 0.041 0.000 2.141 82 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 82 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 82 G C 0.300 175.256 174.900 0.094 0.000 0.982 82 G CA 0.526 45.683 45.100 0.094 0.000 0.662 82 G HN 0.277 nan 8.290 nan 0.000 0.527 83 S N 0.448 116.182 115.700 0.056 0.000 2.508 83 S HA 0.544 5.014 4.470 0.000 0.000 0.284 83 S C 0.137 174.770 174.600 0.055 0.000 1.192 83 S CA -0.541 57.692 58.200 0.054 0.000 1.070 83 S CB 0.815 64.037 63.200 0.036 0.000 1.004 83 S HN 0.242 nan 8.310 nan 0.000 0.493 84 D N 2.288 122.738 120.400 0.085 0.000 2.382 84 D HA 0.324 4.964 4.640 0.000 0.000 0.240 84 D C -0.302 176.048 176.300 0.083 0.000 1.146 84 D CA 0.090 54.152 54.000 0.103 0.000 0.897 84 D CB 0.965 41.910 40.800 0.243 0.000 1.197 84 D HN 0.265 nan 8.370 nan 0.000 0.432 85 V N 0.300 120.256 119.914 0.071 0.000 2.789 85 V HA 0.632 4.752 4.120 0.000 0.000 0.311 85 V C -0.349 175.800 176.094 0.093 0.000 1.073 85 V CA -1.006 61.328 62.300 0.056 0.000 0.921 85 V CB 1.967 33.796 31.823 0.010 0.000 1.009 85 V HN 0.690 nan 8.190 nan 0.000 0.426 86 A N 4.121 126.990 122.820 0.082 0.000 2.271 86 A HA 0.812 5.132 4.320 0.000 0.000 0.317 86 A C -1.015 176.592 177.584 0.038 0.000 1.245 86 A CA -0.438 51.651 52.037 0.088 0.000 0.857 86 A CB 0.926 19.962 19.000 0.060 0.000 1.175 86 A HN 0.842 nan 8.150 nan 0.000 0.512 87 L N 4.128 125.365 121.223 0.023 0.000 2.264 87 L HA 0.584 4.924 4.340 0.000 0.000 0.289 87 L C -0.685 176.189 176.870 0.007 0.000 1.044 87 L CA -0.049 54.786 54.840 -0.008 0.000 0.807 87 L CB 1.396 43.423 42.059 -0.053 0.000 1.192 87 L HN 0.373 nan 8.230 nan 0.000 0.425 88 V N 4.937 124.855 119.914 0.007 0.000 2.350 88 V HA 0.569 4.689 4.120 0.000 0.000 0.276 88 V C 0.405 176.506 176.094 0.012 0.000 1.028 88 V CA -0.097 62.212 62.300 0.015 0.000 0.860 88 V CB 1.252 33.088 31.823 0.022 0.000 0.990 88 V HN 0.966 nan 8.190 nan 0.000 0.453 89 T N 0.654 115.219 114.554 0.019 0.000 2.940 89 T HA 0.538 4.888 4.350 0.000 0.000 0.288 89 T C -0.699 174.013 174.700 0.019 0.000 1.045 89 T CA -1.016 61.096 62.100 0.020 0.000 1.018 89 T CB 1.816 70.703 68.868 0.033 0.000 1.151 89 T HN 0.424 nan 8.240 nan 0.000 0.529 90 D N 0.630 121.040 120.400 0.016 0.000 2.350 90 D HA 0.446 5.086 4.640 0.000 0.000 0.249 90 D C 1.269 177.577 176.300 0.012 0.000 1.119 90 D CA -0.238 53.770 54.000 0.013 0.000 0.886 90 D CB 1.310 42.115 40.800 0.009 0.000 1.195 90 D HN 0.736 nan 8.370 nan 0.000 0.437 91 A N 2.456 125.284 122.820 0.012 0.000 1.933 91 A HA -0.047 4.273 4.320 0.000 0.000 0.218 91 A C 1.991 179.579 177.584 0.006 0.000 1.175 91 A CA 1.691 53.734 52.037 0.011 0.000 0.628 91 A CB -0.565 18.442 19.000 0.012 0.000 0.814 91 A HN 0.614 nan 8.150 nan 0.000 0.444 92 G N -1.072 107.730 108.800 0.004 0.000 2.712 92 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 92 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 92 G C 0.727 175.625 174.900 -0.003 0.000 1.142 92 G CA 1.149 46.249 45.100 0.000 0.000 0.789 92 G HN 0.673 nan 8.290 nan 0.000 0.535 93 T N -1.357 113.195 114.554 -0.004 0.000 2.908 93 T HA 0.602 4.952 4.350 0.000 0.000 0.290 93 T C -3.173 171.517 174.700 -0.016 0.000 1.034 93 T CA -2.053 60.041 62.100 -0.010 0.000 1.010 93 T CB 2.393 71.255 68.868 -0.009 0.000 1.068 93 T HN -0.211 nan 8.240 nan 0.000 0.481 94 P HA 0.285 nan 4.420 nan 0.000 0.265 94 P C 0.698 177.963 177.300 -0.058 0.000 1.193 94 P CA -0.286 62.784 63.100 -0.049 0.000 0.765 94 P CB 0.312 31.971 31.700 -0.068 0.000 0.823 95 A N 4.332 127.120 122.820 -0.053 0.000 1.933 95 A HA -0.168 4.152 4.320 0.000 0.000 0.218 95 A C 1.806 179.307 177.584 -0.139 0.000 1.175 95 A CA 1.581 53.613 52.037 -0.008 0.000 0.628 95 A CB -1.358 17.695 19.000 0.090 0.000 0.814 95 A HN 0.746 nan 8.150 nan 0.000 0.444 96 I N -1.548 118.775 120.570 -0.411 0.000 2.916 96 I HA -0.090 4.081 4.170 0.000 0.000 0.267 96 I C 1.768 177.696 176.117 -0.315 0.000 1.263 96 I CA 1.653 62.509 61.300 -0.739 0.000 1.471 96 I CB -0.271 37.313 38.000 -0.694 0.000 1.089 96 I HN 0.311 nan 8.210 nan 0.000 0.468 97 S N -0.917 114.687 115.700 -0.161 0.000 2.540 97 S HA 0.076 4.547 4.470 0.000 0.000 0.218 97 S C 0.625 175.205 174.600 -0.032 0.000 0.977 97 S CA -0.544 57.609 58.200 -0.079 0.000 0.918 97 S CB -0.459 62.705 63.200 -0.061 0.000 0.806 97 S HN 0.506 nan 8.310 nan 0.000 0.496 98 D N 2.708 123.099 120.400 -0.015 0.000 2.351 98 D HA 0.218 4.858 4.640 0.000 0.000 0.251 98 D C -1.787 174.508 176.300 -0.009 0.000 1.137 98 D CA -1.790 52.213 54.000 0.005 0.000 0.879 98 D CB 1.795 42.608 40.800 0.021 0.000 1.181 98 D HN 0.025 nan 8.370 nan 0.000 0.448 99 P HA -0.041 nan 4.420 nan 0.000 0.219 99 P C 1.215 178.301 177.300 -0.357 0.000 1.146 99 P CA 0.768 63.837 63.100 -0.052 0.000 0.808 99 P CB 0.145 31.902 31.700 0.095 0.000 0.779 100 G N -1.687 106.880 108.800 -0.389 0.000 2.559 100 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 100 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 100 G C 1.343 176.027 174.900 -0.359 0.000 1.126 100 G CA 0.009 44.755 45.100 -0.589 0.000 0.778 100 G HN 0.224 nan 8.290 nan 0.000 0.543 101 Y N 2.284 122.427 120.300 -0.261 0.000 2.384 101 Y HA -0.068 4.482 4.550 0.000 0.000 0.289 101 Y C 1.948 177.754 175.900 -0.156 0.000 1.152 101 Y CA 0.978 58.979 58.100 -0.165 0.000 1.258 101 Y CB -0.329 38.065 38.460 -0.109 0.000 0.979 101 Y HN 0.088 nan 8.280 nan 0.000 0.549 105 S N 0.723 116.233 115.700 -0.318 0.000 2.382 105 S HA -0.003 4.467 4.470 0.000 0.000 0.228 105 S C 2.094 176.701 174.600 0.011 0.000 1.027 105 S CA 2.211 60.392 58.200 -0.031 0.000 0.991 105 S CB -0.394 62.858 63.200 0.086 0.000 0.823 105 S HN 1.417 nan 8.310 nan 0.000 0.469 106 A N 1.363 124.164 122.820 -0.032 0.000 1.902 106 A HA 0.193 4.513 4.320 0.000 0.000 0.217 106 A C 2.479 180.047 177.584 -0.026 0.000 1.181 106 A CA 1.858 53.885 52.037 -0.016 0.000 0.623 106 A CB -1.409 17.581 19.000 -0.017 0.000 0.818 106 A HN 0.761 nan 8.150 nan 0.000 0.443 107 A N -1.208 121.583 122.820 -0.048 0.000 1.883 107 A HA -0.247 4.074 4.320 0.000 0.000 0.217 107 A C 2.148 179.719 177.584 -0.021 0.000 1.186 107 A CA 1.790 53.797 52.037 -0.051 0.000 0.624 107 A CB -1.046 17.906 19.000 -0.080 0.000 0.822 107 A HN 0.767 nan 8.150 nan 0.000 0.444 108 H N -0.150 118.868 119.070 -0.086 0.000 2.352 108 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 108 H C 2.284 177.588 175.328 -0.041 0.000 1.097 108 H CA 1.587 57.600 56.048 -0.058 0.000 1.311 108 H CB -0.096 29.642 29.762 -0.040 0.000 1.377 108 H HN 0.431 nan 8.280 nan 0.000 0.504 109 A N 0.897 123.685 122.820 -0.053 0.000 1.978 109 A HA -0.056 4.264 4.320 0.000 0.000 0.220 109 A C 2.415 179.930 177.584 -0.115 0.000 1.170 109 A CA 1.465 53.448 52.037 -0.091 0.000 0.636 109 A CB -0.709 18.282 19.000 -0.014 0.000 0.810 109 A HN 0.538 nan 8.150 nan 0.000 0.448 110 A N -1.704 121.058 122.820 -0.095 0.000 2.251 110 A HA 0.428 4.748 4.320 0.000 0.000 0.209 110 A C 1.659 179.178 177.584 -0.108 0.000 1.187 110 A CA 1.053 53.039 52.037 -0.086 0.000 0.823 110 A CB -1.011 17.952 19.000 -0.062 0.000 0.846 110 A HN 1.884 nan 8.150 nan 0.000 0.486 111 G N -0.910 107.794 108.800 -0.160 0.000 2.176 111 G HA2 -0.215 3.746 3.960 0.000 0.000 0.252 111 G HA3 -0.215 3.746 3.960 0.000 0.000 0.252 111 G C -0.069 174.762 174.900 -0.115 0.000 1.024 111 G CA 0.469 45.476 45.100 -0.155 0.000 0.755 111 G HN 0.475 nan 8.290 nan 0.000 0.507 112 L N 0.592 121.754 121.223 -0.102 0.000 2.334 112 L HA 0.539 4.879 4.340 0.000 0.000 0.275 112 L C -1.830 174.993 176.870 -0.078 0.000 1.036 112 L CA -2.533 52.251 54.840 -0.093 0.000 0.807 112 L CB 1.628 43.634 42.059 -0.089 0.000 1.231 112 L HN -0.124 nan 8.230 nan 0.000 0.438 113 P HA 0.145 nan 4.420 nan 0.000 0.276 113 P C -0.983 176.238 177.300 -0.131 0.000 1.230 113 P CA -0.166 62.873 63.100 -0.101 0.000 0.776 113 P CB 1.071 32.689 31.700 -0.137 0.000 0.888 114 V N 4.543 124.402 119.914 -0.092 0.000 2.407 114 V HA 0.327 4.448 4.120 0.000 0.000 0.291 114 V C -0.071 175.969 176.094 -0.090 0.000 1.018 114 V CA -0.598 61.633 62.300 -0.114 0.000 0.842 114 V CB 2.152 33.923 31.823 -0.087 0.000 0.996 114 V HN 0.232 nan 8.190 nan 0.000 0.426 115 V N 7.350 127.195 119.914 -0.115 0.000 2.483 115 V HA 0.490 4.610 4.120 0.000 0.000 0.297 115 V C -2.348 173.789 176.094 0.070 0.000 1.027 115 V CA -1.777 60.508 62.300 -0.025 0.000 0.855 115 V CB 2.548 34.346 31.823 -0.042 0.000 0.995 115 V HN 0.704 nan 8.190 nan 0.000 0.424 116 P HA 0.285 nan 4.420 nan 0.000 0.279 116 P C -0.861 176.501 177.300 0.103 0.000 1.239 116 P CA -0.193 62.957 63.100 0.082 0.000 0.789 116 P CB 1.611 33.345 31.700 0.056 0.000 0.933 117 V N 5.309 125.275 119.914 0.088 0.000 2.304 117 V HA 0.236 4.356 4.120 0.000 0.000 0.278 117 V C -1.774 174.335 176.094 0.024 0.000 1.018 117 V CA -1.602 60.728 62.300 0.049 0.000 0.814 117 V CB 0.586 32.416 31.823 0.012 0.000 1.021 117 V HN 0.551 nan 8.190 nan 0.000 0.440 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.111 63.100 0.018 0.000 0.800 118 P CB 0.000 31.711 31.700 0.019 0.000 0.726