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 2wrj_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.726 174.700 0.044 0.000 1.109 3 T CA 0.000 62.107 62.100 0.011 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 A N -0.293 122.524 122.820 -0.005 0.000 1.693 4 A HA -0.292 4.028 4.320 -0.001 0.000 0.227 4 A C 1.229 178.709 177.584 -0.172 0.000 0.457 4 A CA 2.363 54.356 52.037 -0.073 0.000 1.106 4 A CB -2.555 16.422 19.000 -0.038 0.000 1.453 4 A HN 1.200 nan 8.150 nan 0.000 0.714 5 Y N -0.024 120.256 120.300 -0.034 0.000 2.396 5 Y HA 0.078 4.628 4.550 -0.001 0.000 0.292 5 Y C 2.078 177.953 175.900 -0.043 0.000 1.128 5 Y CA 0.908 58.985 58.100 -0.039 0.000 1.194 5 Y CB 0.046 38.476 38.460 -0.050 0.000 1.124 5 Y HN 0.446 nan 8.280 nan 0.000 0.543 6 D N 0.126 120.583 120.400 0.095 0.000 2.362 6 D HA -0.173 4.466 4.640 -0.001 0.000 0.215 6 D C 2.095 178.380 176.300 -0.026 0.000 0.978 6 D CA 1.072 55.075 54.000 0.006 0.000 0.921 6 D CB -0.139 40.625 40.800 -0.058 0.000 0.895 6 D HN 0.199 nan 8.370 nan 0.000 0.494 7 V N 1.198 121.104 119.914 -0.013 0.000 2.220 7 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 7 V C 1.195 177.313 176.094 0.040 0.000 1.049 7 V CA 1.069 63.378 62.300 0.016 0.000 1.003 7 V CB -0.301 31.521 31.823 -0.001 0.000 0.634 7 V HN 0.061 nan 8.190 nan 0.000 0.444 8 I N 0.030 120.596 120.570 -0.007 0.000 2.588 8 I HA 0.090 4.260 4.170 -0.001 0.000 0.283 8 I C 0.887 177.018 176.117 0.024 0.000 1.119 8 I CA 0.792 62.059 61.300 -0.055 0.000 1.419 8 I CB 0.362 38.229 38.000 -0.222 0.000 1.394 8 I HN 0.047 nan 8.210 nan 0.000 0.562 9 L N 4.339 125.613 121.223 0.085 0.000 2.435 9 L HA 0.576 4.916 4.340 -0.001 0.000 0.195 9 L C 0.949 177.905 176.870 0.143 0.000 1.072 9 L CA 0.401 55.312 54.840 0.119 0.000 0.833 9 L CB -0.277 41.877 42.059 0.157 0.000 1.081 9 L HN 0.771 nan 8.230 nan 0.000 0.485 10 A N -0.847 122.116 122.820 0.238 0.000 2.593 10 A HA 0.807 5.127 4.320 -0.001 0.000 0.304 10 A C -2.756 175.089 177.584 0.436 0.000 1.233 10 A CA -0.766 51.447 52.037 0.293 0.000 0.661 10 A CB 0.679 19.848 19.000 0.281 0.000 1.338 10 A HN -0.114 nan 8.150 nan 0.000 0.495 11 P HA 0.479 nan 4.420 nan 0.000 0.310 11 P C 1.091 178.653 177.300 0.436 0.000 1.292 11 P CA 0.581 64.022 63.100 0.567 0.000 0.861 11 P CB 1.229 33.238 31.700 0.514 0.000 1.337 12 V N -0.983 119.096 119.914 0.275 0.000 2.244 12 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 12 V C 1.511 177.672 176.094 0.111 0.000 1.038 12 V CA 2.391 64.718 62.300 0.045 0.000 1.026 12 V CB -2.306 29.504 31.823 -0.022 0.000 0.660 12 V HN 0.562 nan 8.190 nan 0.000 0.472 13 L N -0.725 120.577 121.223 0.131 0.000 4.053 13 L HA -0.118 4.222 4.340 -0.001 0.000 0.396 13 L C 0.021 176.754 176.870 -0.228 0.000 1.163 13 L CA 0.317 55.221 54.840 0.107 0.000 0.912 13 L CB -2.324 39.882 42.059 0.244 0.000 2.121 13 L HN 0.702 nan 8.230 nan 0.000 0.674 14 S N -1.545 113.667 115.700 -0.814 0.000 2.565 14 S HA 0.317 4.787 4.470 -0.001 0.000 0.269 14 S C 0.592 174.672 174.600 -0.866 0.000 1.153 14 S CA -0.254 57.533 58.200 -0.688 0.000 0.835 14 S CB 2.348 65.356 63.200 -0.320 0.000 1.122 14 S HN 0.285 nan 8.310 nan 0.000 0.462 15 E N 2.178 122.142 120.200 -0.394 0.000 2.095 15 E HA -0.242 4.107 4.350 -0.001 0.000 0.212 15 E C 1.688 178.151 176.600 -0.229 0.000 1.044 15 E CA 2.343 58.628 56.400 -0.191 0.000 0.857 15 E CB -0.067 29.578 29.700 -0.093 0.000 0.764 15 E HN 0.537 nan 8.360 nan 0.000 0.462 16 K N -0.863 119.393 120.400 -0.240 0.000 2.057 16 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 16 K C 2.077 178.475 176.600 -0.336 0.000 1.050 16 K CA 1.042 57.192 56.287 -0.229 0.000 0.935 16 K CB -0.293 32.096 32.500 -0.185 0.000 0.715 16 K HN 0.222 nan 8.250 nan 0.000 0.439 17 A N 0.683 123.235 122.820 -0.447 0.000 1.884 17 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 17 A C 1.950 179.092 177.584 -0.737 0.000 1.197 17 A CA 1.770 53.474 52.037 -0.555 0.000 0.637 17 A CB -0.982 17.676 19.000 -0.571 0.000 0.827 17 A HN 0.378 nan 8.150 nan 0.000 0.450 18 Y N -0.481 119.471 120.300 -0.580 0.000 2.133 18 Y HA 0.047 4.596 4.550 -0.001 0.000 0.287 18 Y C 2.912 178.442 175.900 -0.616 0.000 1.134 18 Y CA 0.083 57.724 58.100 -0.765 0.000 1.133 18 Y CB -1.426 36.959 38.460 -0.125 0.000 0.987 18 Y HN 0.296 nan 8.280 nan 0.000 0.502 19 A N 0.372 123.092 122.820 -0.167 0.000 2.255 19 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 19 A C 2.472 179.927 177.584 -0.216 0.000 1.175 19 A CA 1.611 53.569 52.037 -0.131 0.000 0.682 19 A CB -1.407 17.533 19.000 -0.100 0.000 0.784 19 A HN 0.512 nan 8.150 nan 0.000 0.482 20 G N -1.786 106.767 108.800 -0.411 0.000 2.603 20 G HA2 0.035 3.994 3.960 -0.001 0.000 0.214 20 G HA3 0.035 3.994 3.960 -0.001 0.000 0.214 20 G C 1.180 175.845 174.900 -0.392 0.000 1.140 20 G CA 0.415 45.272 45.100 -0.405 0.000 0.800 20 G HN 0.557 nan 8.290 nan 0.000 0.533 21 F N 1.663 121.429 119.950 -0.306 0.000 2.449 21 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 21 F C 2.857 178.493 175.800 -0.272 0.000 1.092 21 F CA -0.030 57.690 58.000 -0.466 0.000 1.446 21 F CB 0.095 38.886 39.000 -0.349 0.000 1.084 21 F HN 0.243 nan 8.300 nan 0.000 0.567 22 A N 0.450 123.254 122.820 -0.028 0.000 1.830 22 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 22 A C 1.111 178.689 177.584 -0.010 0.000 1.218 22 A CA 1.082 53.112 52.037 -0.011 0.000 0.628 22 A CB -0.770 18.212 19.000 -0.030 0.000 0.860 22 A HN 0.260 nan 8.150 nan 0.000 0.454 23 E N -1.034 119.148 120.200 -0.030 0.000 2.421 23 E HA 0.426 4.776 4.350 -0.001 0.000 0.253 23 E C 0.780 177.391 176.600 0.019 0.000 1.277 23 E CA 0.381 56.779 56.400 -0.003 0.000 0.968 23 E CB 0.042 29.732 29.700 -0.017 0.000 1.040 23 E HN 0.397 nan 8.360 nan 0.000 0.512 24 G N 0.970 109.815 108.800 0.074 0.000 3.090 24 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.259 24 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.259 24 G C -0.348 174.644 174.900 0.154 0.000 0.797 24 G CA 0.042 45.253 45.100 0.185 0.000 2.032 24 G HN 0.102 nan 8.290 nan 0.000 0.614 25 K N 1.470 121.881 120.400 0.020 0.000 2.540 25 K HA 0.233 4.553 4.320 -0.001 0.000 0.218 25 K C -1.183 175.298 176.600 -0.199 0.000 1.017 25 K CA -0.549 55.700 56.287 -0.063 0.000 1.029 25 K CB 0.946 33.365 32.500 -0.135 0.000 1.348 25 K HN 0.317 nan 8.250 nan 0.000 0.508 26 Y N 0.371 120.571 120.300 -0.166 0.000 2.320 26 Y HA 0.208 4.758 4.550 -0.001 0.000 0.334 26 Y C 0.878 176.444 175.900 -0.556 0.000 1.055 26 Y CA -0.600 57.337 58.100 -0.271 0.000 1.143 26 Y CB 2.007 40.247 38.460 -0.366 0.000 1.193 26 Y HN 0.191 nan 8.280 nan 0.000 0.477 27 T N 5.975 120.245 114.554 -0.475 0.000 2.991 27 T HA 0.593 4.943 4.350 -0.001 0.000 0.347 27 T C -1.312 173.165 174.700 -0.372 0.000 1.122 27 T CA -0.639 61.191 62.100 -0.449 0.000 1.062 27 T CB -0.892 67.764 68.868 -0.354 0.000 1.043 27 T HN 0.321 nan 8.240 nan 0.000 0.491 28 F N 1.023 120.917 119.950 -0.094 0.000 2.575 28 F HA 0.794 5.321 4.527 -0.000 0.000 0.330 28 F C -0.472 175.248 175.800 -0.133 0.000 1.056 28 F CA -3.340 54.605 58.000 -0.090 0.000 0.964 28 F CB 0.131 39.183 39.000 0.086 0.000 1.258 28 F HN 0.365 nan 8.300 nan 0.000 0.484 29 W N 2.118 123.587 121.300 0.282 0.000 2.322 29 W HA 0.487 5.147 4.660 -0.000 0.000 0.328 29 W C 0.255 176.843 176.519 0.115 0.000 1.395 29 W CA -0.281 57.154 57.345 0.150 0.000 1.267 29 W CB 0.404 29.928 29.460 0.107 0.000 1.259 29 W HN 0.564 nan 8.180 nan 0.000 0.560 30 V N 1.005 121.097 119.914 0.296 0.000 3.229 30 V HA 0.492 4.611 4.120 -0.001 0.000 0.310 30 V C -0.575 175.647 176.094 0.212 0.000 1.206 30 V CA -1.256 61.164 62.300 0.199 0.000 1.051 30 V CB 1.374 33.277 31.823 0.134 0.000 1.183 30 V HN 0.458 nan 8.190 nan 0.000 0.466 31 H N 2.607 121.716 119.070 0.064 0.000 2.742 31 H HA 0.436 4.992 4.556 -0.001 0.000 0.302 31 H C -1.699 173.636 175.328 0.012 0.000 1.069 31 H CA -1.299 54.772 56.048 0.039 0.000 1.446 31 H CB 1.346 31.124 29.762 0.027 0.000 1.462 31 H HN 0.503 nan 8.280 nan 0.000 0.499 32 P HA -0.299 nan 4.420 nan 0.000 0.216 32 P C 0.581 177.695 177.300 -0.310 0.000 1.167 32 P CA 1.578 64.469 63.100 -0.349 0.000 0.933 32 P CB 0.322 31.817 31.700 -0.341 0.000 0.793 33 K N -0.182 119.966 120.400 -0.421 0.000 2.643 33 K HA 0.169 4.488 4.320 -0.001 0.000 0.193 33 K C 1.124 177.716 176.600 -0.012 0.000 1.027 33 K CA 0.099 56.288 56.287 -0.163 0.000 1.033 33 K CB -0.851 31.581 32.500 -0.113 0.000 0.827 33 K HN 0.206 nan 8.250 nan 0.000 0.500 34 A N 0.728 123.551 122.820 0.005 0.000 2.304 34 A HA 0.372 4.692 4.320 -0.001 0.000 0.271 34 A C 0.191 177.803 177.584 0.047 0.000 1.091 34 A CA -0.192 51.893 52.037 0.080 0.000 0.812 34 A CB 0.481 19.549 19.000 0.112 0.000 1.056 34 A HN 0.141 nan 8.150 nan 0.000 0.489 35 T N 0.654 115.238 114.554 0.050 0.000 2.929 35 T HA 0.323 4.673 4.350 -0.001 0.000 0.284 35 T C 1.268 175.992 174.700 0.039 0.000 1.014 35 T CA -0.384 61.740 62.100 0.041 0.000 1.051 35 T CB 1.317 70.207 68.868 0.035 0.000 1.028 35 T HN 0.684 nan 8.240 nan 0.000 0.485 36 K N 0.318 120.739 120.400 0.035 0.000 2.525 36 K HA 0.049 4.369 4.320 -0.001 0.000 0.192 36 K C 0.995 177.612 176.600 0.028 0.000 1.029 36 K CA 0.690 56.997 56.287 0.033 0.000 1.029 36 K CB -0.030 32.487 32.500 0.029 0.000 0.814 36 K HN 0.339 nan 8.250 nan 0.000 0.503 37 T N 0.884 115.454 114.554 0.026 0.000 3.038 37 T HA 0.022 4.371 4.350 -0.001 0.000 0.244 37 T C 1.363 176.074 174.700 0.019 0.000 1.016 37 T CA 0.142 62.254 62.100 0.020 0.000 1.098 37 T CB 0.237 69.115 68.868 0.017 0.000 0.954 37 T HN 0.300 nan 8.240 nan 0.000 0.469 38 E N 0.808 121.022 120.200 0.024 0.000 2.077 38 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 38 E C 1.954 178.565 176.600 0.019 0.000 0.989 38 E CA 0.842 57.255 56.400 0.021 0.000 0.800 38 E CB 0.018 29.738 29.700 0.034 0.000 0.746 38 E HN 0.258 nan 8.360 nan 0.000 0.452 39 I N 1.570 122.159 120.570 0.031 0.000 2.142 39 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 39 I C 2.437 178.574 176.117 0.034 0.000 1.078 39 I CA 1.392 62.715 61.300 0.038 0.000 1.343 39 I CB -1.228 36.805 38.000 0.055 0.000 1.046 39 I HN 0.158 nan 8.210 nan 0.000 0.405 40 K N 1.491 121.910 120.400 0.031 0.000 2.013 40 K HA -0.284 4.036 4.320 -0.001 0.000 0.225 40 K C 1.811 178.423 176.600 0.019 0.000 1.056 40 K CA 2.594 58.897 56.287 0.027 0.000 0.971 40 K CB -0.382 32.129 32.500 0.020 0.000 0.731 40 K HN 0.421 nan 8.250 nan 0.000 0.450 41 N N 0.279 118.983 118.700 0.006 0.000 2.011 41 N HA -0.213 4.527 4.740 -0.001 0.000 0.199 41 N C 1.601 177.097 175.510 -0.024 0.000 1.047 41 N CA 1.160 54.204 53.050 -0.009 0.000 0.863 41 N CB -0.390 38.086 38.487 -0.019 0.000 1.056 41 N HN 0.399 nan 8.380 nan 0.000 0.427 42 A N 0.511 123.306 122.820 -0.042 0.000 2.219 42 A HA 0.023 4.343 4.320 -0.001 0.000 0.201 42 A C 1.427 178.998 177.584 -0.021 0.000 1.345 42 A CA 0.820 52.807 52.037 -0.084 0.000 0.930 42 A CB -0.338 18.611 19.000 -0.084 0.000 0.743 42 A HN 0.195 nan 8.150 nan 0.000 0.519 43 V N -1.228 118.709 119.914 0.038 0.000 3.141 43 V HA -0.041 4.078 4.120 -0.001 0.000 0.225 43 V C 1.818 178.003 176.094 0.151 0.000 1.352 43 V CA 0.773 63.154 62.300 0.135 0.000 1.316 43 V CB -0.103 31.768 31.823 0.080 0.000 1.126 43 V HN 0.788 nan 8.190 nan 0.000 0.493 44 E N 2.014 122.254 120.200 0.066 0.000 2.526 44 E HA -0.100 4.249 4.350 -0.001 0.000 0.198 44 E C 0.878 177.502 176.600 0.039 0.000 1.091 44 E CA 1.257 57.688 56.400 0.052 0.000 0.880 44 E CB -0.175 29.540 29.700 0.024 0.000 0.873 44 E HN 0.671 nan 8.360 nan 0.000 0.527 45 T N -3.807 110.764 114.554 0.028 0.000 3.714 45 T HA 0.636 4.985 4.350 -0.001 0.000 0.309 45 T C 0.347 174.994 174.700 -0.088 0.000 0.958 45 T CA -0.079 62.004 62.100 -0.029 0.000 1.010 45 T CB 0.982 69.807 68.868 -0.073 0.000 1.202 45 T HN 0.179 nan 8.240 nan 0.000 0.476 46 A N 0.021 122.840 122.820 -0.003 0.000 2.710 46 A HA 0.653 4.973 4.320 -0.001 0.000 0.212 46 A C 0.319 177.647 177.584 -0.427 0.000 1.358 46 A CA -0.212 51.737 52.037 -0.148 0.000 1.048 46 A CB 0.188 19.125 19.000 -0.105 0.000 1.345 46 A HN 0.445 nan 8.150 nan 0.000 0.583 47 F N 0.041 119.986 119.950 -0.009 0.000 3.031 47 F HA 0.274 4.801 4.527 -0.000 0.000 0.365 47 F C 0.274 176.061 175.800 -0.022 0.000 1.128 47 F CA -0.432 57.564 58.000 -0.007 0.000 1.068 47 F CB 0.177 39.170 39.000 -0.012 0.000 1.280 47 F HN 0.029 nan 8.300 nan 0.000 0.529 48 K N 1.784 122.262 120.400 0.131 0.000 3.777 48 K HA -0.133 4.187 4.320 -0.001 0.000 0.276 48 K C -0.275 176.362 176.600 0.062 0.000 0.877 48 K CA 0.678 57.006 56.287 0.068 0.000 0.724 48 K CB -1.709 30.812 32.500 0.035 0.000 1.589 48 K HN 0.287 nan 8.250 nan 0.000 0.444 49 V N -3.039 116.914 119.914 0.065 0.000 3.145 49 V HA 0.588 4.708 4.120 -0.001 0.000 0.311 49 V C -0.207 175.897 176.094 0.016 0.000 1.238 49 V CA -1.108 61.206 62.300 0.024 0.000 1.066 49 V CB 2.245 34.057 31.823 -0.018 0.000 1.144 49 V HN 0.266 nan 8.190 nan 0.000 0.465 50 K N 0.759 121.161 120.400 0.004 0.000 2.323 50 K HA 0.689 5.008 4.320 -0.001 0.000 0.259 50 K C -1.297 175.306 176.600 0.004 0.000 0.947 50 K CA -0.645 55.646 56.287 0.007 0.000 0.819 50 K CB 1.882 34.387 32.500 0.009 0.000 1.109 50 K HN 0.755 nan 8.250 nan 0.000 0.429 51 V N 3.771 123.691 119.914 0.009 0.000 2.385 51 V HA 0.155 4.274 4.120 -0.001 0.000 0.269 51 V C 0.852 176.954 176.094 0.012 0.000 1.043 51 V CA -0.659 61.647 62.300 0.011 0.000 0.906 51 V CB 1.055 32.889 31.823 0.018 0.000 0.995 51 V HN 0.630 nan 8.190 nan 0.000 0.467 52 V N 2.843 122.765 119.914 0.013 0.000 3.125 52 V HA 0.201 4.321 4.120 -0.001 0.000 0.249 52 V C 0.645 176.744 176.094 0.010 0.000 1.113 52 V CA 1.031 63.338 62.300 0.011 0.000 1.106 52 V CB 0.192 32.022 31.823 0.012 0.000 0.768 52 V HN 0.944 nan 8.190 nan 0.000 0.468 53 K N 0.384 120.790 120.400 0.010 0.000 2.498 53 K HA 0.612 4.932 4.320 -0.001 0.000 0.254 53 K C -1.773 174.832 176.600 0.007 0.000 0.933 53 K CA -0.444 55.847 56.287 0.006 0.000 0.806 53 K CB 2.374 34.875 32.500 0.001 0.000 1.301 53 K HN -0.148 nan 8.250 nan 0.000 0.432 54 V N 3.792 123.710 119.914 0.007 0.000 2.524 54 V HA 0.454 4.574 4.120 -0.001 0.000 0.297 54 V C -0.860 175.235 176.094 0.002 0.000 1.035 54 V CA -0.847 61.459 62.300 0.009 0.000 0.867 54 V CB 1.511 33.347 31.823 0.021 0.000 1.004 54 V HN 0.857 nan 8.190 nan 0.000 0.426 55 N N 2.227 120.921 118.700 -0.011 0.000 2.399 55 N HA 0.745 5.485 4.740 -0.001 0.000 0.295 55 N C -0.418 175.082 175.510 -0.017 0.000 1.048 55 N CA -0.426 52.614 53.050 -0.016 0.000 0.886 55 N CB 2.468 40.936 38.487 -0.032 0.000 1.185 55 N HN 0.782 nan 8.380 nan 0.000 0.487 56 T N 0.922 115.474 114.554 -0.003 0.000 2.887 56 T HA 0.759 5.109 4.350 -0.001 0.000 0.292 56 T C -1.603 173.111 174.700 0.024 0.000 1.087 56 T CA -0.681 61.422 62.100 0.006 0.000 1.009 56 T CB 1.243 70.128 68.868 0.029 0.000 1.203 56 T HN 0.350 nan 8.240 nan 0.000 0.518 57 L N -0.865 120.386 121.223 0.048 0.000 2.921 57 L HA 0.492 4.832 4.340 -0.001 0.000 0.261 57 L C -1.076 175.895 176.870 0.167 0.000 0.984 57 L CA -0.874 54.031 54.840 0.107 0.000 0.951 57 L CB 0.317 42.400 42.059 0.040 0.000 1.495 57 L HN 0.978 nan 8.230 nan 0.000 0.414 58 H N -0.170 118.913 119.070 0.022 0.000 2.490 58 H HA 0.810 5.366 4.556 -0.001 0.000 0.354 58 H C -0.829 174.547 175.328 0.080 0.000 1.365 58 H CA -0.726 55.355 56.048 0.054 0.000 1.413 58 H CB 2.631 32.416 29.762 0.039 0.000 1.631 58 H HN 0.391 nan 8.280 nan 0.000 0.607 59 V N 1.889 121.954 119.914 0.252 0.000 2.637 59 V HA 0.059 4.179 4.120 -0.001 0.000 0.274 59 V C -0.180 176.010 176.094 0.160 0.000 1.004 59 V CA -0.594 61.834 62.300 0.213 0.000 0.894 59 V CB 1.322 33.349 31.823 0.339 0.000 1.046 59 V HN 0.614 nan 8.190 nan 0.000 0.467 60 R N 3.234 123.808 120.500 0.123 0.000 2.473 60 R HA 0.251 4.591 4.340 -0.001 0.000 0.315 60 R C 0.833 177.170 176.300 0.062 0.000 0.972 60 R CA 0.562 56.713 56.100 0.085 0.000 1.047 60 R CB 0.476 30.813 30.300 0.062 0.000 0.932 60 R HN 0.849 nan 8.270 nan 0.000 0.411 61 G N 4.928 113.754 108.800 0.044 0.000 2.298 61 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.263 61 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.263 61 G C -0.459 174.451 174.900 0.017 0.000 1.229 61 G CA -0.428 44.683 45.100 0.018 0.000 0.976 61 G HN 0.641 nan 8.290 nan 0.000 0.459 62 K N 2.003 122.412 120.400 0.015 0.000 2.511 62 K HA 0.007 4.327 4.320 -0.001 0.000 0.280 62 K C 0.710 177.316 176.600 0.010 0.000 1.008 62 K CA 0.483 56.779 56.287 0.015 0.000 1.050 62 K CB 0.629 33.136 32.500 0.013 0.000 0.889 62 K HN 0.700 nan 8.250 nan 0.000 0.484 63 K N 3.243 123.651 120.400 0.013 0.000 2.258 63 K HA 0.263 4.583 4.320 -0.001 0.000 0.284 63 K C -0.620 175.988 176.600 0.013 0.000 1.051 63 K CA -0.443 55.851 56.287 0.013 0.000 0.923 63 K CB 1.104 33.613 32.500 0.014 0.000 1.046 63 K HN 0.323 nan 8.250 nan 0.000 0.474 64 K N 2.150 122.558 120.400 0.014 0.000 2.443 64 K HA 0.354 4.673 4.320 -0.001 0.000 0.251 64 K C -0.966 175.648 176.600 0.023 0.000 0.972 64 K CA -1.073 55.223 56.287 0.015 0.000 0.833 64 K CB 2.637 35.144 32.500 0.011 0.000 1.317 64 K HN 0.544 nan 8.250 nan 0.000 0.441 65 R N 1.471 121.986 120.500 0.025 0.000 2.782 65 R HA 0.627 4.966 4.340 -0.001 0.000 0.258 65 R C -1.386 174.940 176.300 0.043 0.000 1.055 65 R CA -0.658 55.463 56.100 0.036 0.000 1.065 65 R CB 0.902 31.218 30.300 0.026 0.000 1.172 65 R HN 0.580 nan 8.270 nan 0.000 0.510 66 L N 3.297 124.561 121.223 0.068 0.000 2.666 66 L HA 0.338 4.678 4.340 -0.001 0.000 0.258 66 L C -0.139 176.802 176.870 0.120 0.000 0.991 66 L CA 0.341 55.228 54.840 0.078 0.000 0.916 66 L CB 1.070 43.173 42.059 0.073 0.000 1.199 66 L HN 1.029 nan 8.230 nan 0.000 0.439 67 G N 3.996 112.842 108.800 0.077 0.000 2.564 67 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.273 67 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.273 67 G C 0.292 175.199 174.900 0.012 0.000 1.242 67 G CA 0.652 45.793 45.100 0.068 0.000 0.951 67 G HN 1.066 nan 8.290 nan 0.000 0.564 68 R N -0.359 120.090 120.500 -0.085 0.000 2.328 68 R HA 0.378 4.718 4.340 -0.001 0.000 0.206 68 R C 0.047 176.074 176.300 -0.455 0.000 0.990 68 R CA 0.636 56.570 56.100 -0.277 0.000 1.085 68 R CB -0.428 29.649 30.300 -0.372 0.000 0.998 68 R HN 0.486 nan 8.270 nan 0.000 0.484 69 Y N 0.510 120.809 120.300 -0.000 0.000 2.328 69 Y HA 0.387 4.936 4.550 -0.001 0.000 0.333 69 Y C -0.430 175.469 175.900 -0.001 0.000 0.958 69 Y CA -1.266 56.833 58.100 -0.001 0.000 1.167 69 Y CB 1.586 40.046 38.460 -0.001 0.000 1.151 69 Y HN -0.010 nan 8.280 nan 0.000 0.470 70 L N 3.437 124.725 121.223 0.109 0.000 2.317 70 L HA 0.953 5.293 4.340 -0.001 0.000 0.281 70 L C 0.045 176.956 176.870 0.068 0.000 1.024 70 L CA -0.030 54.850 54.840 0.067 0.000 0.810 70 L CB 1.197 43.273 42.059 0.029 0.000 1.240 70 L HN 0.806 nan 8.230 nan 0.000 0.427 71 G N 3.435 112.265 108.800 0.050 0.000 2.911 71 G HA2 0.581 4.540 3.960 -0.001 0.000 0.299 71 G HA3 0.581 4.540 3.960 -0.001 0.000 0.299 71 G C -1.826 173.088 174.900 0.023 0.000 1.283 71 G CA -0.657 44.465 45.100 0.037 0.000 0.805 71 G HN 0.504 nan 8.290 nan 0.000 0.548 72 K N -0.204 120.206 120.400 0.015 0.000 2.527 72 K HA 0.476 4.796 4.320 -0.001 0.000 0.260 72 K C -0.859 175.741 176.600 0.000 0.000 0.937 72 K CA -0.820 55.472 56.287 0.009 0.000 0.826 72 K CB 3.045 35.552 32.500 0.012 0.000 1.359 72 K HN 0.345 nan 8.250 nan 0.000 0.434 73 R N 2.220 122.716 120.500 -0.006 0.000 2.441 73 R HA 0.254 4.593 4.340 -0.001 0.000 0.284 73 R C -2.149 174.138 176.300 -0.022 0.000 1.070 73 R CA -1.715 54.372 56.100 -0.021 0.000 1.047 73 R CB 0.369 30.651 30.300 -0.031 0.000 1.016 73 R HN 0.420 nan 8.270 nan 0.000 0.477 74 P HA -0.052 nan 4.420 nan 0.000 0.267 74 P C -1.010 176.271 177.300 -0.032 0.000 1.200 74 P CA 0.083 63.164 63.100 -0.031 0.000 0.772 74 P CB 0.576 32.251 31.700 -0.043 0.000 0.855 75 D N 2.083 122.478 120.400 -0.009 0.000 2.308 75 D HA 0.292 4.932 4.640 -0.001 0.000 0.251 75 D C 0.640 176.937 176.300 -0.005 0.000 1.127 75 D CA 0.201 54.210 54.000 0.015 0.000 0.876 75 D CB 0.619 41.446 40.800 0.046 0.000 1.176 75 D HN 0.236 nan 8.370 nan 0.000 0.446 76 R N 1.225 121.746 120.500 0.035 0.000 3.006 76 R HA 0.616 4.955 4.340 -0.001 0.000 0.235 76 R C -0.375 176.017 176.300 0.154 0.000 1.362 76 R CA -1.019 55.133 56.100 0.087 0.000 1.067 76 R CB 0.976 31.290 30.300 0.024 0.000 1.396 76 R HN 0.177 nan 8.270 nan 0.000 0.504 77 K N 1.397 121.952 120.400 0.258 0.000 2.950 77 K HA 0.140 4.460 4.320 -0.001 0.000 0.199 77 K C -0.986 175.680 176.600 0.110 0.000 1.144 77 K CA -0.414 55.927 56.287 0.089 0.000 0.983 77 K CB 0.391 32.807 32.500 -0.140 0.000 1.187 77 K HN 0.580 nan 8.250 nan 0.000 0.595 78 K N 0.961 121.334 120.400 -0.046 0.000 2.397 78 K HA 0.403 4.723 4.320 -0.001 0.000 0.265 78 K C -0.648 175.845 176.600 -0.179 0.000 0.982 78 K CA -0.219 55.825 56.287 -0.406 0.000 0.931 78 K CB 1.012 32.912 32.500 -1.000 0.000 0.943 78 K HN 0.285 nan 8.250 nan 0.000 0.501 79 A N 2.843 125.577 122.820 -0.143 0.000 2.512 79 A HA 0.389 4.708 4.320 -0.001 0.000 0.294 79 A C -0.573 176.975 177.584 -0.059 0.000 1.054 79 A CA -1.102 50.901 52.037 -0.056 0.000 0.756 79 A CB 0.703 19.718 19.000 0.025 0.000 1.293 79 A HN 0.866 nan 8.150 nan 0.000 0.395 80 I N 0.749 121.263 120.570 -0.093 0.000 2.499 80 I HA 0.857 5.026 4.170 -0.001 0.000 0.296 80 I C -0.480 175.604 176.117 -0.055 0.000 0.992 80 I CA -0.872 60.355 61.300 -0.121 0.000 1.297 80 I CB 1.775 39.689 38.000 -0.144 0.000 1.410 80 I HN 0.527 nan 8.210 nan 0.000 0.507 81 V N 2.481 122.363 119.914 -0.054 0.000 2.588 81 V HA 0.499 4.619 4.120 -0.001 0.000 0.304 81 V C -0.486 175.624 176.094 0.026 0.000 1.042 81 V CA -0.692 61.609 62.300 0.002 0.000 0.877 81 V CB 1.214 33.059 31.823 0.036 0.000 0.996 81 V HN 0.915 nan 8.190 nan 0.000 0.425 82 Q N 3.097 122.911 119.800 0.024 0.000 2.256 82 Q HA 0.635 4.974 4.340 -0.001 0.000 0.254 82 Q C -0.906 175.120 176.000 0.042 0.000 0.916 82 Q CA -0.259 55.568 55.803 0.040 0.000 0.932 82 Q CB 1.698 30.447 28.738 0.018 0.000 1.207 82 Q HN 0.826 nan 8.270 nan 0.000 0.426 83 V N 3.183 123.138 119.914 0.068 0.000 2.483 83 V HA 0.704 4.824 4.120 -0.001 0.000 0.295 83 V C 0.161 176.278 176.094 0.038 0.000 1.035 83 V CA -0.919 61.403 62.300 0.035 0.000 0.896 83 V CB 1.007 32.838 31.823 0.013 0.000 0.986 83 V HN 1.021 nan 8.190 nan 0.000 0.447 84 A N 7.162 129.995 122.820 0.022 0.000 2.624 84 A HA 0.181 4.501 4.320 -0.001 0.000 0.231 84 A C -1.670 175.930 177.584 0.028 0.000 1.034 84 A CA -0.296 51.754 52.037 0.021 0.000 0.754 84 A CB -0.700 18.309 19.000 0.015 0.000 0.953 84 A HN 0.772 nan 8.150 nan 0.000 0.509 85 P HA 0.106 nan 4.420 nan 0.000 0.257 85 P C 1.077 178.394 177.300 0.028 0.000 1.162 85 P CA 1.581 64.697 63.100 0.027 0.000 0.762 85 P CB 0.278 31.989 31.700 0.019 0.000 0.753 86 G N 2.928 111.750 108.800 0.036 0.000 4.024 86 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.206 86 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.206 86 G C 0.078 175.003 174.900 0.042 0.000 1.608 86 G CA -0.293 44.828 45.100 0.034 0.000 1.221 86 G HN 0.586 nan 8.290 nan 0.000 0.623 87 Q N 1.635 121.455 119.800 0.033 0.000 2.410 87 Q HA 0.319 4.659 4.340 -0.001 0.000 0.329 87 Q C 0.288 176.314 176.000 0.043 0.000 1.211 87 Q CA 1.659 57.477 55.803 0.025 0.000 1.015 87 Q CB 0.074 28.816 28.738 0.007 0.000 1.276 87 Q HN 0.856 nan 8.270 nan 0.000 0.436 88 K N -0.540 119.870 120.400 0.017 0.000 2.600 88 K HA 0.390 4.710 4.320 -0.001 0.000 0.262 88 K C -1.502 175.064 176.600 -0.057 0.000 0.935 88 K CA -0.674 55.640 56.287 0.045 0.000 0.866 88 K CB 0.626 33.228 32.500 0.169 0.000 1.354 88 K HN 0.418 nan 8.250 nan 0.000 0.419 89 I N 3.311 123.714 120.570 -0.277 0.000 2.352 89 I HA 0.065 4.235 4.170 -0.001 0.000 0.290 89 I C 1.124 177.259 176.117 0.030 0.000 1.036 89 I CA -0.542 60.660 61.300 -0.164 0.000 1.336 89 I CB 1.132 38.900 38.000 -0.387 0.000 1.407 89 I HN 0.681 nan 8.210 nan 0.000 0.497 90 E N 4.792 125.023 120.200 0.051 0.000 2.107 90 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 90 E C 2.209 178.836 176.600 0.045 0.000 0.982 90 E CA 1.068 57.490 56.400 0.036 0.000 0.809 90 E CB -0.121 29.597 29.700 0.030 0.000 0.756 90 E HN 0.820 nan 8.360 nan 0.000 0.459 91 A N 0.961 123.848 122.820 0.112 0.000 2.159 91 A HA -0.179 4.141 4.320 -0.001 0.000 0.222 91 A C 2.107 179.770 177.584 0.131 0.000 1.163 91 A CA 1.277 53.407 52.037 0.155 0.000 0.664 91 A CB -0.439 18.744 19.000 0.304 0.000 0.803 91 A HN 0.217 nan 8.150 nan 0.000 0.470 92 L N -2.130 119.126 121.223 0.055 0.000 2.749 92 L HA 0.095 4.435 4.340 -0.001 0.000 0.242 92 L C 1.662 178.304 176.870 -0.381 0.000 1.103 92 L CA -0.036 54.743 54.840 -0.102 0.000 0.906 92 L CB -0.182 41.817 42.059 -0.099 0.000 1.228 92 L HN 0.115 nan 8.230 nan 0.000 0.517 93 E N 1.096 121.129 120.200 -0.279 0.000 2.284 93 E HA -0.195 4.155 4.350 -0.001 0.000 0.200 93 E C 1.910 178.368 176.600 -0.237 0.000 1.008 93 E CA 1.312 57.536 56.400 -0.293 0.000 0.829 93 E CB -0.244 29.381 29.700 -0.125 0.000 0.744 93 E HN 0.542 nan 8.360 nan 0.000 0.491 94 G N 0.551 109.248 108.800 -0.172 0.000 2.496 94 G HA2 0.200 4.159 3.960 -0.001 0.000 0.214 94 G HA3 0.200 4.159 3.960 -0.001 0.000 0.214 94 G C 0.810 175.594 174.900 -0.194 0.000 1.234 94 G CA 2.029 47.051 45.100 -0.130 0.000 0.807 94 G HN 0.473 nan 8.290 nan 0.000 0.543 95 L N 0.000 121.105 121.223 -0.196 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.001 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