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 3d5d_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 0.000 174.688 174.700 -0.021 0.000 1.109 3 T CA 0.000 62.104 62.100 0.006 0.000 1.349 3 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 4 A N 1.542 124.345 122.820 -0.030 0.000 2.010 4 A HA 0.390 4.710 4.320 -0.000 0.000 0.193 4 A C 1.009 178.482 177.584 -0.185 0.000 1.659 4 A CA -0.219 51.735 52.037 -0.139 0.000 1.175 4 A CB -0.284 18.569 19.000 -0.245 0.000 1.301 4 A HN 0.704 nan 8.150 nan 0.000 0.448 5 Y N 1.608 121.871 120.300 -0.062 0.000 2.632 5 Y HA -0.030 4.519 4.550 -0.000 0.000 0.301 5 Y C 1.021 176.892 175.900 -0.048 0.000 1.172 5 Y CA 0.858 58.911 58.100 -0.078 0.000 1.328 5 Y CB 0.168 38.570 38.460 -0.095 0.000 1.016 5 Y HN 0.271 nan 8.280 nan 0.000 0.529 6 D N -1.133 119.312 120.400 0.075 0.000 2.349 6 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 6 D C 1.888 178.207 176.300 0.032 0.000 1.029 6 D CA 0.474 54.498 54.000 0.039 0.000 0.879 6 D CB 0.347 41.144 40.800 -0.006 0.000 0.906 6 D HN 0.219 nan 8.370 nan 0.000 0.528 7 V N 0.605 120.542 119.914 0.038 0.000 2.403 7 V HA -0.022 4.098 4.120 -0.000 0.000 0.239 7 V C 0.811 176.986 176.094 0.135 0.000 1.041 7 V CA 0.375 62.727 62.300 0.086 0.000 1.051 7 V CB 0.145 32.006 31.823 0.065 0.000 0.704 7 V HN 0.015 nan 8.190 nan 0.000 0.472 8 I N 1.506 122.134 120.570 0.097 0.000 2.460 8 I HA 0.009 4.178 4.170 -0.000 0.000 0.297 8 I C 1.098 177.256 176.117 0.068 0.000 1.139 8 I CA 0.722 62.068 61.300 0.076 0.000 1.340 8 I CB -0.422 37.552 38.000 -0.044 0.000 1.444 8 I HN 0.136 nan 8.210 nan 0.000 0.557 9 L N 4.721 126.034 121.223 0.149 0.000 1.938 9 L HA 0.189 4.529 4.340 -0.000 0.000 0.212 9 L C 1.110 178.057 176.870 0.128 0.000 1.085 9 L CA 0.961 55.892 54.840 0.152 0.000 0.760 9 L CB -0.359 41.825 42.059 0.209 0.000 0.888 9 L HN 0.718 nan 8.230 nan 0.000 0.433 10 A N -1.784 121.168 122.820 0.220 0.000 2.589 10 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 10 A C -2.697 175.108 177.584 0.369 0.000 1.062 10 A CA -1.042 51.127 52.037 0.220 0.000 0.686 10 A CB 0.963 20.087 19.000 0.206 0.000 1.282 10 A HN -0.085 nan 8.150 nan 0.000 0.404 11 P HA 0.168 nan 4.420 nan 0.000 0.263 11 P C 0.172 177.695 177.300 0.371 0.000 1.195 11 P CA 0.224 63.541 63.100 0.362 0.000 0.762 11 P CB 0.702 32.561 31.700 0.265 0.000 0.799 12 V N 5.911 125.925 119.914 0.167 0.000 2.740 12 V HA 0.066 4.186 4.120 -0.000 0.000 0.303 12 V C -0.096 176.041 176.094 0.070 0.000 1.054 12 V CA 0.103 62.403 62.300 0.001 0.000 1.106 12 V CB -0.140 31.327 31.823 -0.592 0.000 0.957 12 V HN 0.271 nan 8.190 nan 0.000 0.486 13 L N 7.113 128.427 121.223 0.151 0.000 2.426 13 L HA 0.570 4.910 4.340 -0.000 0.000 0.255 13 L C -0.054 176.775 176.870 -0.069 0.000 1.080 13 L CA 0.231 55.137 54.840 0.110 0.000 0.960 13 L CB 0.738 42.966 42.059 0.282 0.000 1.326 13 L HN 0.684 nan 8.230 nan 0.000 0.441 14 S N -0.088 115.270 115.700 -0.571 0.000 2.550 14 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 14 S C 0.510 174.721 174.600 -0.649 0.000 1.145 14 S CA -0.497 57.470 58.200 -0.389 0.000 0.852 14 S CB 1.762 64.830 63.200 -0.220 0.000 1.119 14 S HN 0.549 nan 8.310 nan 0.000 0.465 15 E N 2.149 122.297 120.200 -0.087 0.000 2.097 15 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 15 E C 1.595 178.125 176.600 -0.117 0.000 1.000 15 E CA 1.515 57.969 56.400 0.090 0.000 0.804 15 E CB -0.108 29.656 29.700 0.108 0.000 0.740 15 E HN 0.643 nan 8.360 nan 0.000 0.454 16 K N 0.044 120.333 120.400 -0.185 0.000 2.152 16 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 16 K C 1.916 178.303 176.600 -0.355 0.000 1.048 16 K CA 1.314 57.471 56.287 -0.217 0.000 0.933 16 K CB -0.105 32.281 32.500 -0.190 0.000 0.721 16 K HN 0.188 nan 8.250 nan 0.000 0.447 17 A N -0.326 122.169 122.820 -0.542 0.000 1.975 17 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 17 A C 1.566 178.475 177.584 -1.125 0.000 1.170 17 A CA 0.708 52.270 52.037 -0.791 0.000 0.656 17 A CB -0.412 18.113 19.000 -0.793 0.000 0.821 17 A HN 0.322 nan 8.150 nan 0.000 0.449 18 Y N -0.249 119.735 120.300 -0.526 0.000 2.286 18 Y HA 0.141 4.691 4.550 -0.000 0.000 0.293 18 Y C 2.773 178.552 175.900 -0.202 0.000 1.124 18 Y CA 0.119 58.025 58.100 -0.323 0.000 1.178 18 Y CB -0.857 37.618 38.460 0.026 0.000 1.010 18 Y HN 0.286 nan 8.280 nan 0.000 0.536 19 A N 0.121 122.903 122.820 -0.063 0.000 2.067 19 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 19 A C 2.541 180.057 177.584 -0.113 0.000 1.158 19 A CA 1.532 53.539 52.037 -0.049 0.000 0.661 19 A CB -1.280 17.685 19.000 -0.058 0.000 0.801 19 A HN 0.450 nan 8.150 nan 0.000 0.452 20 G N -1.333 107.309 108.800 -0.264 0.000 2.421 20 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 20 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 20 G C 1.358 176.159 174.900 -0.165 0.000 1.143 20 G CA 0.716 45.653 45.100 -0.271 0.000 0.784 20 G HN 0.538 nan 8.290 nan 0.000 0.541 21 F N 1.527 121.479 119.950 0.003 0.000 2.216 21 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 21 F C 3.070 178.872 175.800 0.003 0.000 1.085 21 F CA 0.276 58.313 58.000 0.063 0.000 1.326 21 F CB 0.067 39.206 39.000 0.233 0.000 1.027 21 F HN 0.238 nan 8.300 nan 0.000 0.497 22 A N -0.313 122.603 122.820 0.159 0.000 1.908 22 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 22 A C 1.336 178.926 177.584 0.010 0.000 1.181 22 A CA 1.321 53.404 52.037 0.077 0.000 0.627 22 A CB -0.511 18.516 19.000 0.046 0.000 0.818 22 A HN 0.311 nan 8.150 nan 0.000 0.445 23 E N -1.047 119.127 120.200 -0.042 0.000 3.218 23 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 23 E C 0.909 177.411 176.600 -0.163 0.000 1.393 23 E CA 0.321 56.667 56.400 -0.090 0.000 1.160 23 E CB 0.218 29.853 29.700 -0.107 0.000 1.272 23 E HN 0.087 nan 8.360 nan 0.000 0.720 24 G N 0.746 109.432 108.800 -0.190 0.000 3.678 24 G HA2 0.171 4.131 3.960 -0.000 0.000 0.287 24 G HA3 0.171 4.131 3.960 -0.000 0.000 0.287 24 G C -0.612 174.069 174.900 -0.365 0.000 1.280 24 G CA -0.162 44.769 45.100 -0.281 0.000 1.118 24 G HN 0.126 nan 8.290 nan 0.000 0.563 25 K N 0.991 121.149 120.400 -0.403 0.000 2.572 25 K HA 0.282 4.602 4.320 -0.000 0.000 0.244 25 K C -1.347 175.075 176.600 -0.298 0.000 0.965 25 K CA -0.569 55.524 56.287 -0.322 0.000 0.943 25 K CB 1.445 33.808 32.500 -0.228 0.000 1.154 25 K HN 0.290 nan 8.250 nan 0.000 0.447 26 Y N 1.356 121.629 120.300 -0.044 0.000 2.404 26 Y HA 0.151 4.701 4.550 -0.000 0.000 0.344 26 Y C 0.866 176.543 175.900 -0.372 0.000 0.970 26 Y CA -0.580 57.528 58.100 0.012 0.000 1.180 26 Y CB 1.617 40.111 38.460 0.056 0.000 1.138 26 Y HN 0.359 nan 8.280 nan 0.000 0.510 27 T N 5.161 119.590 114.554 -0.207 0.000 2.859 27 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 27 T C -0.937 173.501 174.700 -0.437 0.000 1.005 27 T CA -0.406 61.387 62.100 -0.512 0.000 1.025 27 T CB 0.379 68.999 68.868 -0.413 0.000 0.977 27 T HN 0.475 nan 8.240 nan 0.000 0.458 28 F N 0.319 120.186 119.950 -0.139 0.000 2.817 28 F HA 0.689 5.216 4.527 -0.000 0.000 0.317 28 F C -1.735 173.943 175.800 -0.203 0.000 1.168 28 F CA -2.517 55.377 58.000 -0.177 0.000 0.911 28 F CB 0.334 39.355 39.000 0.036 0.000 1.337 28 F HN 0.525 nan 8.300 nan 0.000 0.464 29 W N 1.061 122.561 121.300 0.332 0.000 2.218 29 W HA 0.644 5.304 4.660 -0.000 0.000 0.326 29 W C -0.693 175.958 176.519 0.220 0.000 1.276 29 W CA -0.461 56.998 57.345 0.191 0.000 1.210 29 W CB 1.007 30.539 29.460 0.121 0.000 1.143 29 W HN 0.347 nan 8.180 nan 0.000 0.563 30 V N 1.296 121.444 119.914 0.390 0.000 3.007 30 V HA 0.124 4.243 4.120 -0.000 0.000 0.311 30 V C -0.376 175.851 176.094 0.221 0.000 1.120 30 V CA -1.417 61.054 62.300 0.285 0.000 0.980 30 V CB 1.670 33.631 31.823 0.231 0.000 1.033 30 V HN 0.528 nan 8.190 nan 0.000 0.429 31 H N 5.439 124.583 119.070 0.123 0.000 3.115 31 H HA 0.007 4.563 4.556 -0.000 0.000 0.324 31 H C -1.822 173.550 175.328 0.074 0.000 1.007 31 H CA 0.039 56.140 56.048 0.089 0.000 1.385 31 H CB 0.983 30.787 29.762 0.070 0.000 1.351 31 H HN 0.344 nan 8.280 nan 0.000 0.592 32 P HA -0.202 nan 4.420 nan 0.000 0.218 32 P C -0.559 176.656 177.300 -0.141 0.000 1.154 32 P CA 2.024 64.928 63.100 -0.328 0.000 0.872 32 P CB 0.220 31.690 31.700 -0.383 0.000 0.790 33 K N -0.253 120.076 120.400 -0.119 0.000 2.389 33 K HA 0.652 4.972 4.320 -0.000 0.000 0.261 33 K C -0.845 175.927 176.600 0.286 0.000 1.014 33 K CA -0.468 55.926 56.287 0.177 0.000 0.920 33 K CB 1.598 34.233 32.500 0.225 0.000 1.149 33 K HN -0.083 nan 8.250 nan 0.000 0.444 34 A N 2.232 125.145 122.820 0.155 0.000 2.511 34 A HA 0.271 4.591 4.320 -0.000 0.000 0.292 34 A C -0.601 177.030 177.584 0.078 0.000 1.045 34 A CA -0.795 51.321 52.037 0.131 0.000 0.870 34 A CB 0.982 20.075 19.000 0.155 0.000 1.361 34 A HN 0.452 nan 8.150 nan 0.000 0.396 35 T N 2.749 117.342 114.554 0.066 0.000 2.870 35 T HA 0.153 4.503 4.350 -0.000 0.000 0.300 35 T C 1.469 176.192 174.700 0.039 0.000 0.989 35 T CA 0.018 62.146 62.100 0.047 0.000 1.139 35 T CB 0.941 69.833 68.868 0.040 0.000 0.920 35 T HN 0.653 nan 8.240 nan 0.000 0.537 36 K N 1.712 122.128 120.400 0.027 0.000 2.189 36 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 36 K C 2.312 178.926 176.600 0.023 0.000 1.046 36 K CA 1.661 57.959 56.287 0.019 0.000 0.928 36 K CB -0.261 32.243 32.500 0.007 0.000 0.720 36 K HN 0.533 nan 8.250 nan 0.000 0.458 37 T N 1.204 115.772 114.554 0.023 0.000 2.701 37 T HA -0.171 4.178 4.350 -0.000 0.000 0.263 37 T C 1.812 176.527 174.700 0.025 0.000 1.040 37 T CA 1.706 63.819 62.100 0.021 0.000 1.147 37 T CB -0.199 68.680 68.868 0.018 0.000 0.865 37 T HN 0.545 nan 8.240 nan 0.000 0.426 38 E N 1.052 121.269 120.200 0.028 0.000 2.150 38 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 38 E C 1.976 178.598 176.600 0.037 0.000 0.985 38 E CA 0.841 57.257 56.400 0.026 0.000 0.814 38 E CB -0.323 29.393 29.700 0.027 0.000 0.752 38 E HN 0.303 nan 8.360 nan 0.000 0.466 39 I N 2.010 122.612 120.570 0.053 0.000 2.127 39 I HA -0.243 3.926 4.170 -0.000 0.000 0.241 39 I C 2.520 178.687 176.117 0.083 0.000 1.075 39 I CA 1.456 62.805 61.300 0.081 0.000 1.334 39 I CB -1.398 36.650 38.000 0.079 0.000 1.040 39 I HN 0.159 nan 8.210 nan 0.000 0.405 40 K N 2.144 122.579 120.400 0.058 0.000 2.013 40 K HA -0.256 4.063 4.320 -0.000 0.000 0.225 40 K C 1.680 178.313 176.600 0.055 0.000 1.056 40 K CA 2.512 58.831 56.287 0.055 0.000 0.971 40 K CB -0.897 31.623 32.500 0.034 0.000 0.731 40 K HN 0.446 nan 8.250 nan 0.000 0.450 41 N N -0.285 118.434 118.700 0.032 0.000 2.348 41 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 41 N C 1.515 177.022 175.510 -0.006 0.000 1.019 41 N CA 0.531 53.588 53.050 0.012 0.000 0.880 41 N CB -0.152 38.334 38.487 -0.001 0.000 0.965 41 N HN 0.408 nan 8.380 nan 0.000 0.437 42 A N 0.939 123.766 122.820 0.012 0.000 1.821 42 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 42 A C 2.312 179.895 177.584 -0.001 0.000 1.214 42 A CA 1.118 53.144 52.037 -0.017 0.000 0.608 42 A CB -1.146 17.873 19.000 0.033 0.000 0.862 42 A HN 0.155 nan 8.150 nan 0.000 0.448 43 V N 0.391 120.391 119.914 0.144 0.000 2.490 43 V HA -0.246 3.873 4.120 -0.000 0.000 0.250 43 V C 2.233 178.477 176.094 0.250 0.000 1.061 43 V CA 2.881 65.366 62.300 0.308 0.000 1.064 43 V CB -0.600 31.539 31.823 0.526 0.000 0.670 43 V HN 0.754 nan 8.190 nan 0.000 0.461 44 E N 0.289 120.576 120.200 0.145 0.000 2.021 44 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 44 E C 2.015 178.651 176.600 0.060 0.000 1.015 44 E CA 2.397 58.862 56.400 0.108 0.000 0.824 44 E CB -0.322 29.415 29.700 0.062 0.000 0.762 44 E HN 0.819 nan 8.360 nan 0.000 0.454 45 T N -2.234 112.309 114.554 -0.018 0.000 3.148 45 T HA 0.266 4.616 4.350 -0.000 0.000 0.253 45 T C 1.350 175.947 174.700 -0.171 0.000 1.134 45 T CA 0.528 62.584 62.100 -0.073 0.000 1.051 45 T CB 0.502 69.312 68.868 -0.097 0.000 0.959 45 T HN 0.216 nan 8.240 nan 0.000 0.525 46 A N 0.277 122.964 122.820 -0.221 0.000 2.095 46 A HA 0.540 4.860 4.320 -0.000 0.000 0.212 46 A C 1.100 178.275 177.584 -0.682 0.000 1.162 46 A CA -0.044 51.692 52.037 -0.501 0.000 0.753 46 A CB -0.173 18.469 19.000 -0.597 0.000 0.840 46 A HN 0.552 nan 8.150 nan 0.000 0.468 47 F N -1.087 118.875 119.950 0.020 0.000 2.859 47 F HA 0.261 4.788 4.527 -0.000 0.000 0.324 47 F C 0.634 176.453 175.800 0.031 0.000 1.158 47 F CA -0.313 57.703 58.000 0.027 0.000 1.147 47 F CB 0.451 39.466 39.000 0.026 0.000 1.137 47 F HN 0.083 nan 8.300 nan 0.000 0.516 48 K N -0.614 119.863 120.400 0.129 0.000 3.529 48 K HA -0.190 4.130 4.320 -0.000 0.000 0.313 48 K C 0.058 176.723 176.600 0.108 0.000 1.316 48 K CA 1.048 57.391 56.287 0.093 0.000 0.988 48 K CB -2.098 30.451 32.500 0.082 0.000 1.252 48 K HN 0.259 nan 8.250 nan 0.000 0.438 49 V N -1.563 118.443 119.914 0.154 0.000 2.713 49 V HA 0.579 4.698 4.120 -0.000 0.000 0.307 49 V C 0.140 176.306 176.094 0.121 0.000 1.052 49 V CA -0.968 61.415 62.300 0.139 0.000 0.967 49 V CB 2.137 34.065 31.823 0.174 0.000 1.019 49 V HN 0.048 nan 8.190 nan 0.000 0.459 50 K N 3.344 123.799 120.400 0.091 0.000 2.292 50 K HA 0.463 4.783 4.320 -0.000 0.000 0.270 50 K C -0.448 176.192 176.600 0.067 0.000 1.062 50 K CA -0.287 56.042 56.287 0.070 0.000 0.916 50 K CB 1.139 33.668 32.500 0.049 0.000 1.166 50 K HN 0.772 nan 8.250 nan 0.000 0.458 51 V N 2.970 122.927 119.914 0.073 0.000 3.611 51 V HA 0.051 4.170 4.120 -0.000 0.000 0.296 51 V C 1.413 177.524 176.094 0.029 0.000 1.091 51 V CA -0.230 62.103 62.300 0.056 0.000 1.103 51 V CB 1.027 32.887 31.823 0.062 0.000 1.157 51 V HN 0.581 nan 8.190 nan 0.000 0.471 52 V N -0.953 118.967 119.914 0.011 0.000 3.193 52 V HA 0.293 4.413 4.120 -0.000 0.000 0.237 52 V C 0.162 176.251 176.094 -0.009 0.000 1.447 52 V CA 0.456 62.756 62.300 0.000 0.000 1.227 52 V CB 0.465 32.283 31.823 -0.008 0.000 1.040 52 V HN 0.910 nan 8.190 nan 0.000 0.458 53 K N 0.515 120.903 120.400 -0.019 0.000 2.542 53 K HA 0.679 4.999 4.320 -0.000 0.000 0.259 53 K C -2.366 174.209 176.600 -0.041 0.000 0.932 53 K CA -0.293 55.977 56.287 -0.028 0.000 0.820 53 K CB 3.125 35.603 32.500 -0.036 0.000 1.345 53 K HN -0.066 nan 8.250 nan 0.000 0.432 54 V N 3.386 123.276 119.914 -0.038 0.000 2.686 54 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 54 V C -0.881 175.180 176.094 -0.055 0.000 1.065 54 V CA -0.902 61.366 62.300 -0.053 0.000 0.894 54 V CB 2.054 33.857 31.823 -0.032 0.000 1.004 54 V HN 0.859 nan 8.190 nan 0.000 0.424 55 N N 1.794 120.447 118.700 -0.078 0.000 2.335 55 N HA 0.760 5.499 4.740 -0.000 0.000 0.304 55 N C -0.869 174.590 175.510 -0.084 0.000 1.135 55 N CA -0.575 52.431 53.050 -0.072 0.000 0.817 55 N CB 2.773 41.212 38.487 -0.079 0.000 1.294 55 N HN 0.756 nan 8.380 nan 0.000 0.497 56 T N -1.172 113.342 114.554 -0.066 0.000 2.907 56 T HA 0.701 5.051 4.350 -0.000 0.000 0.292 56 T C -0.853 173.808 174.700 -0.065 0.000 1.043 56 T CA -0.727 61.327 62.100 -0.077 0.000 1.003 56 T CB 1.338 70.166 68.868 -0.067 0.000 1.084 56 T HN 0.179 nan 8.240 nan 0.000 0.483 57 L N 2.371 123.544 121.223 -0.083 0.000 2.568 57 L HA 0.335 4.675 4.340 -0.000 0.000 0.262 57 L C -0.107 176.755 176.870 -0.013 0.000 0.980 57 L CA -0.675 54.145 54.840 -0.034 0.000 0.882 57 L CB 1.196 43.226 42.059 -0.048 0.000 1.198 57 L HN 0.748 nan 8.230 nan 0.000 0.425 58 H N 2.167 121.255 119.070 0.029 0.000 3.001 58 H HA 0.266 4.822 4.556 -0.000 0.000 0.334 58 H C -0.562 174.805 175.328 0.065 0.000 1.034 58 H CA 0.514 56.590 56.048 0.048 0.000 1.420 58 H CB 1.439 31.218 29.762 0.029 0.000 1.405 58 H HN 0.245 nan 8.280 nan 0.000 0.593 59 V N 6.410 126.455 119.914 0.219 0.000 2.340 59 V HA 0.160 4.280 4.120 -0.000 0.000 0.277 59 V C 0.528 176.707 176.094 0.141 0.000 1.017 59 V CA -0.692 61.719 62.300 0.185 0.000 0.820 59 V CB 0.866 32.854 31.823 0.275 0.000 1.028 59 V HN 0.657 nan 8.190 nan 0.000 0.436 60 R N 2.882 123.444 120.500 0.102 0.000 2.473 60 R HA 0.201 4.541 4.340 -0.000 0.000 0.315 60 R C 0.995 177.323 176.300 0.047 0.000 0.972 60 R CA 0.263 56.400 56.100 0.062 0.000 1.047 60 R CB 0.588 30.912 30.300 0.040 0.000 0.932 60 R HN 0.887 nan 8.270 nan 0.000 0.411 61 G N 3.736 112.552 108.800 0.027 0.000 2.340 61 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.245 61 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.245 61 G C -0.025 174.881 174.900 0.009 0.000 1.294 61 G CA -0.439 44.664 45.100 0.006 0.000 0.896 61 G HN 0.519 nan 8.290 nan 0.000 0.522 62 K N 0.883 121.289 120.400 0.009 0.000 2.188 62 K HA 0.140 4.460 4.320 -0.000 0.000 0.246 62 K C -0.068 176.536 176.600 0.006 0.000 1.026 62 K CA 0.001 56.295 56.287 0.011 0.000 0.871 62 K CB 0.315 32.823 32.500 0.014 0.000 1.042 62 K HN 0.198 nan 8.250 nan 0.000 0.509 63 K N 2.438 122.843 120.400 0.009 0.000 2.562 63 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 63 K C -0.197 176.410 176.600 0.011 0.000 1.033 63 K CA -0.262 56.031 56.287 0.009 0.000 1.029 63 K CB 0.881 33.387 32.500 0.010 0.000 1.393 63 K HN 0.430 nan 8.250 nan 0.000 0.539 64 K N 2.077 122.483 120.400 0.010 0.000 2.143 64 K HA 0.216 4.536 4.320 -0.000 0.000 0.239 64 K C 0.284 176.896 176.600 0.021 0.000 1.048 64 K CA -0.006 56.289 56.287 0.013 0.000 0.867 64 K CB 0.663 33.169 32.500 0.010 0.000 1.088 64 K HN 0.569 nan 8.250 nan 0.000 0.510 65 R N 0.647 121.163 120.500 0.027 0.000 2.728 65 R HA 0.456 4.795 4.340 -0.000 0.000 0.274 65 R C -2.072 174.258 176.300 0.050 0.000 1.030 65 R CA -0.882 55.243 56.100 0.042 0.000 0.876 65 R CB 0.449 30.772 30.300 0.038 0.000 1.259 65 R HN 0.637 nan 8.270 nan 0.000 0.468 66 L N 0.882 122.154 121.223 0.082 0.000 2.565 66 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 66 L C 0.279 177.243 176.870 0.157 0.000 0.932 66 L CA 0.637 55.533 54.840 0.092 0.000 0.878 66 L CB 1.882 43.988 42.059 0.077 0.000 1.333 66 L HN 1.158 nan 8.230 nan 0.000 0.409 67 G N 3.875 112.739 108.800 0.108 0.000 2.598 67 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.269 67 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.269 67 G C 0.168 175.047 174.900 -0.036 0.000 1.289 67 G CA 0.628 45.780 45.100 0.086 0.000 0.926 67 G HN 1.129 nan 8.290 nan 0.000 0.567 68 R N -0.633 119.711 120.500 -0.260 0.000 2.391 68 R HA 0.378 4.717 4.340 -0.000 0.000 0.225 68 R C -0.048 175.950 176.300 -0.503 0.000 1.079 68 R CA 0.461 56.326 56.100 -0.391 0.000 1.147 68 R CB -0.525 29.506 30.300 -0.448 0.000 1.103 68 R HN 0.467 nan 8.270 nan 0.000 0.499 69 Y N 0.357 120.657 120.300 -0.001 0.000 2.328 69 Y HA 0.291 4.841 4.550 -0.000 0.000 0.337 69 Y C 0.215 176.114 175.900 -0.002 0.000 0.966 69 Y CA -1.485 56.614 58.100 -0.001 0.000 1.136 69 Y CB 1.334 39.793 38.460 -0.002 0.000 1.170 69 Y HN -0.005 nan 8.280 nan 0.000 0.470 70 L N 3.280 124.580 121.223 0.128 0.000 2.485 70 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 70 L C 0.468 177.383 176.870 0.075 0.000 1.207 70 L CA 0.260 55.144 54.840 0.074 0.000 0.855 70 L CB 0.353 42.442 42.059 0.050 0.000 1.114 70 L HN 0.877 nan 8.230 nan 0.000 0.485 71 G N 4.061 112.890 108.800 0.049 0.000 2.513 71 G HA2 0.494 4.453 3.960 -0.000 0.000 0.317 71 G HA3 0.494 4.453 3.960 -0.000 0.000 0.317 71 G C -1.233 173.679 174.900 0.020 0.000 1.277 71 G CA -0.573 44.547 45.100 0.034 0.000 0.955 71 G HN 0.618 nan 8.290 nan 0.000 0.484 72 K N 2.665 123.073 120.400 0.013 0.000 2.592 72 K HA 0.233 4.553 4.320 -0.000 0.000 0.212 72 K C 0.373 176.972 176.600 -0.003 0.000 1.013 72 K CA -0.619 55.672 56.287 0.006 0.000 1.034 72 K CB 1.883 34.388 32.500 0.007 0.000 1.292 72 K HN 0.450 nan 8.250 nan 0.000 0.521 73 R N 2.182 122.678 120.500 -0.007 0.000 2.873 73 R HA 0.044 4.384 4.340 -0.000 0.000 0.267 73 R C -2.025 174.261 176.300 -0.023 0.000 1.009 73 R CA -0.759 55.330 56.100 -0.019 0.000 1.152 73 R CB -0.001 30.285 30.300 -0.024 0.000 1.047 73 R HN 0.323 nan 8.270 nan 0.000 0.470 74 P HA 0.165 nan 4.420 nan 0.000 0.284 74 P C -1.175 176.100 177.300 -0.041 0.000 1.258 74 P CA -0.428 62.649 63.100 -0.037 0.000 0.824 74 P CB 0.854 32.525 31.700 -0.049 0.000 1.038 75 D N 1.042 121.431 120.400 -0.019 0.000 2.414 75 D HA 0.455 5.095 4.640 -0.000 0.000 0.251 75 D C 0.666 176.962 176.300 -0.006 0.000 1.252 75 D CA 0.071 54.075 54.000 0.008 0.000 0.999 75 D CB 0.486 41.311 40.800 0.042 0.000 1.093 75 D HN 0.407 nan 8.370 nan 0.000 0.515 76 R N -1.522 119.010 120.500 0.054 0.000 2.741 76 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 76 R C -1.415 174.980 176.300 0.159 0.000 1.028 76 R CA -1.149 54.993 56.100 0.071 0.000 0.865 76 R CB 1.134 31.410 30.300 -0.040 0.000 1.268 76 R HN 0.215 nan 8.270 nan 0.000 0.475 77 K N 1.528 122.029 120.400 0.168 0.000 2.450 77 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 77 K C -1.168 175.522 176.600 0.150 0.000 0.953 77 K CA -0.636 55.669 56.287 0.032 0.000 0.844 77 K CB 1.734 34.150 32.500 -0.140 0.000 1.103 77 K HN 0.507 nan 8.250 nan 0.000 0.429 78 K N 2.503 122.925 120.400 0.035 0.000 2.258 78 K HA 0.381 4.701 4.320 -0.000 0.000 0.284 78 K C -1.286 175.216 176.600 -0.163 0.000 1.051 78 K CA -0.275 55.911 56.287 -0.167 0.000 0.923 78 K CB 1.178 33.514 32.500 -0.274 0.000 1.046 78 K HN 0.624 nan 8.250 nan 0.000 0.474 79 A N 5.573 128.283 122.820 -0.184 0.000 2.335 79 A HA 0.440 4.760 4.320 -0.000 0.000 0.304 79 A C -1.043 176.358 177.584 -0.304 0.000 1.118 79 A CA -0.795 51.141 52.037 -0.170 0.000 0.757 79 A CB 0.540 19.508 19.000 -0.053 0.000 1.188 79 A HN 0.864 nan 8.150 nan 0.000 0.460 80 I N 4.677 125.089 120.570 -0.264 0.000 2.355 80 I HA 0.598 4.768 4.170 -0.000 0.000 0.288 80 I C -0.376 175.598 176.117 -0.238 0.000 0.999 80 I CA -0.771 60.351 61.300 -0.297 0.000 1.163 80 I CB 1.191 39.041 38.000 -0.250 0.000 1.316 80 I HN 0.588 nan 8.210 nan 0.000 0.454 81 V N 4.595 124.346 119.914 -0.272 0.000 3.096 81 V HA 0.642 4.762 4.120 -0.000 0.000 0.319 81 V C -0.743 175.270 176.094 -0.136 0.000 1.082 81 V CA -0.458 61.743 62.300 -0.166 0.000 1.022 81 V CB 1.713 33.460 31.823 -0.128 0.000 1.103 81 V HN 0.873 nan 8.190 nan 0.000 0.455 82 Q N 2.357 122.105 119.800 -0.087 0.000 2.490 82 Q HA 0.534 4.874 4.340 -0.000 0.000 0.255 82 Q C -0.828 175.144 176.000 -0.048 0.000 0.997 82 Q CA -0.478 55.270 55.803 -0.092 0.000 0.709 82 Q CB 1.175 29.864 28.738 -0.083 0.000 1.255 82 Q HN 1.375 nan 8.270 nan 0.000 0.486 83 V N 1.249 121.138 119.914 -0.042 0.000 2.924 83 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 83 V C 0.645 176.737 176.094 -0.004 0.000 1.073 83 V CA -0.472 61.840 62.300 0.020 0.000 1.098 83 V CB 0.535 32.416 31.823 0.098 0.000 1.000 83 V HN 0.863 nan 8.190 nan 0.000 0.484 84 A N 5.366 128.198 122.820 0.020 0.000 2.584 84 A HA 0.303 4.623 4.320 -0.000 0.000 0.239 84 A C -1.576 176.010 177.584 0.003 0.000 1.043 84 A CA -0.590 51.454 52.037 0.010 0.000 0.756 84 A CB -0.848 18.165 19.000 0.022 0.000 0.963 84 A HN 0.911 nan 8.150 nan 0.000 0.511 85 P HA 0.144 nan 4.420 nan 0.000 0.258 85 P C 0.684 177.985 177.300 0.002 0.000 1.214 85 P CA 1.491 64.584 63.100 -0.013 0.000 0.872 85 P CB 0.042 31.733 31.700 -0.015 0.000 0.890 86 G N 2.391 111.197 108.800 0.009 0.000 2.276 86 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.177 86 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.177 86 G C -0.283 174.639 174.900 0.037 0.000 1.017 86 G CA -0.336 44.777 45.100 0.020 0.000 0.750 86 G HN 0.663 nan 8.290 nan 0.000 0.506 87 Q N -0.419 119.412 119.800 0.052 0.000 2.605 87 Q HA 0.822 5.162 4.340 -0.000 0.000 0.296 87 Q C -0.830 175.258 176.000 0.147 0.000 1.056 87 Q CA -1.048 54.807 55.803 0.087 0.000 0.778 87 Q CB 1.992 30.785 28.738 0.092 0.000 1.497 87 Q HN 0.494 nan 8.270 nan 0.000 0.443 88 K N -0.421 120.094 120.400 0.192 0.000 2.607 88 K HA 0.502 4.822 4.320 -0.000 0.000 0.287 88 K C -1.337 175.320 176.600 0.095 0.000 0.996 88 K CA -0.950 55.521 56.287 0.307 0.000 0.876 88 K CB 1.320 33.947 32.500 0.211 0.000 1.496 88 K HN 0.474 nan 8.250 nan 0.000 0.415 89 I N 2.633 123.056 120.570 -0.245 0.000 2.412 89 I HA 0.149 4.319 4.170 -0.000 0.000 0.279 89 I C 0.671 176.563 176.117 -0.374 0.000 1.063 89 I CA -0.291 60.732 61.300 -0.462 0.000 1.193 89 I CB 0.358 37.779 38.000 -0.965 0.000 1.370 89 I HN 0.858 nan 8.210 nan 0.000 0.479 90 E N 3.379 123.480 120.200 -0.166 0.000 2.273 90 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 90 E C 1.999 178.509 176.600 -0.150 0.000 1.002 90 E CA 1.528 57.855 56.400 -0.122 0.000 0.828 90 E CB 0.390 30.060 29.700 -0.051 0.000 0.747 90 E HN 0.779 nan 8.360 nan 0.000 0.491 91 A N 0.839 123.560 122.820 -0.165 0.000 1.874 91 A HA -0.071 4.248 4.320 -0.000 0.000 0.214 91 A C 2.099 179.543 177.584 -0.235 0.000 1.189 91 A CA 0.684 52.642 52.037 -0.132 0.000 0.615 91 A CB -0.424 18.566 19.000 -0.017 0.000 0.830 91 A HN 0.144 nan 8.150 nan 0.000 0.443 92 L N -0.140 120.821 121.223 -0.437 0.000 2.362 92 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 92 L C 2.234 178.715 176.870 -0.648 0.000 1.134 92 L CA 0.448 54.959 54.840 -0.547 0.000 0.807 92 L CB -0.345 41.229 42.059 -0.808 0.000 0.927 92 L HN 0.394 nan 8.230 nan 0.000 0.447 93 E N 0.436 120.333 120.200 -0.504 0.000 2.223 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.267 93 E C 1.163 177.624 176.600 -0.232 0.000 0.857 93 E CA 0.915 57.090 56.400 -0.376 0.000 1.467 93 E CB -0.885 28.696 29.700 -0.198 0.000 0.965 93 E HN 0.268 nan 8.360 nan 0.000 0.591 94 G N 0.000 108.720 108.800 -0.133 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925