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 2xtg_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 0.000 174.723 174.700 0.038 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 4 A N -0.500 122.317 122.820 -0.005 0.000 2.617 4 A HA -0.295 4.025 4.320 -0.000 0.000 0.236 4 A C 1.159 178.644 177.584 -0.166 0.000 0.551 4 A CA 2.411 54.406 52.037 -0.069 0.000 1.144 4 A CB -2.533 16.438 19.000 -0.049 0.000 1.384 4 A HN 1.125 nan 8.150 nan 0.000 0.694 5 Y N -0.171 120.107 120.300 -0.038 0.000 2.441 5 Y HA 0.090 4.640 4.550 -0.000 0.000 0.288 5 Y C 2.049 177.921 175.900 -0.047 0.000 1.118 5 Y CA 0.878 58.949 58.100 -0.049 0.000 1.215 5 Y CB 0.117 38.539 38.460 -0.062 0.000 1.118 5 Y HN 0.444 nan 8.280 nan 0.000 0.547 6 D N -0.031 120.426 120.400 0.095 0.000 2.357 6 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 6 D C 2.091 178.386 176.300 -0.008 0.000 0.973 6 D CA 0.878 54.888 54.000 0.016 0.000 0.912 6 D CB 0.052 40.827 40.800 -0.041 0.000 0.900 6 D HN 0.190 nan 8.370 nan 0.000 0.501 7 V N 1.274 121.190 119.914 0.003 0.000 2.220 7 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 7 V C 1.156 177.283 176.094 0.054 0.000 1.049 7 V CA 1.185 63.507 62.300 0.036 0.000 1.003 7 V CB -0.113 31.724 31.823 0.022 0.000 0.634 7 V HN 0.038 nan 8.190 nan 0.000 0.444 8 I N -0.508 120.063 120.570 0.001 0.000 2.696 8 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 8 I C 0.859 176.984 176.117 0.013 0.000 1.129 8 I CA 0.880 62.144 61.300 -0.059 0.000 1.410 8 I CB 0.428 38.279 38.000 -0.250 0.000 1.399 8 I HN 0.048 nan 8.210 nan 0.000 0.579 9 L N 3.464 124.728 121.223 0.069 0.000 2.588 9 L HA 0.614 4.954 4.340 -0.000 0.000 0.194 9 L C 0.771 177.721 176.870 0.133 0.000 1.070 9 L CA 0.277 55.182 54.840 0.110 0.000 0.852 9 L CB -0.137 42.018 42.059 0.161 0.000 1.199 9 L HN 0.768 nan 8.230 nan 0.000 0.486 10 A N -0.690 122.269 122.820 0.232 0.000 2.534 10 A HA 0.801 5.121 4.320 -0.000 0.000 0.300 10 A C -2.784 175.061 177.584 0.435 0.000 1.223 10 A CA -0.777 51.431 52.037 0.285 0.000 0.666 10 A CB 0.738 19.897 19.000 0.264 0.000 1.316 10 A HN -0.120 nan 8.150 nan 0.000 0.468 11 P HA 0.464 nan 4.420 nan 0.000 0.319 11 P C 1.173 178.735 177.300 0.436 0.000 1.291 11 P CA 0.690 64.126 63.100 0.561 0.000 0.817 11 P CB 0.802 32.812 31.700 0.517 0.000 1.349 12 V N -1.301 118.770 119.914 0.261 0.000 2.227 12 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 12 V C 1.580 177.720 176.094 0.077 0.000 1.046 12 V CA 2.313 64.638 62.300 0.042 0.000 1.015 12 V CB -2.274 29.518 31.823 -0.052 0.000 0.648 12 V HN 0.514 nan 8.190 nan 0.000 0.460 13 L N -0.546 120.721 121.223 0.073 0.000 3.981 13 L HA -0.138 4.202 4.340 -0.000 0.000 0.403 13 L C 0.080 176.785 176.870 -0.274 0.000 1.192 13 L CA 0.348 55.206 54.840 0.031 0.000 0.910 13 L CB -2.351 39.821 42.059 0.187 0.000 2.088 13 L HN 0.701 nan 8.230 nan 0.000 0.769 14 S N -1.863 113.314 115.700 -0.872 0.000 2.611 14 S HA 0.311 4.781 4.470 -0.000 0.000 0.268 14 S C 0.560 174.718 174.600 -0.736 0.000 1.156 14 S CA -0.264 57.540 58.200 -0.660 0.000 0.817 14 S CB 2.134 65.158 63.200 -0.294 0.000 1.122 14 S HN 0.259 nan 8.310 nan 0.000 0.466 15 E N 1.812 121.828 120.200 -0.307 0.000 2.055 15 E HA -0.224 4.126 4.350 -0.000 0.000 0.209 15 E C 1.712 178.205 176.600 -0.180 0.000 1.036 15 E CA 2.303 58.621 56.400 -0.137 0.000 0.849 15 E CB -0.072 29.583 29.700 -0.074 0.000 0.767 15 E HN 0.505 nan 8.360 nan 0.000 0.461 16 K N -0.899 119.377 120.400 -0.206 0.000 2.057 16 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 16 K C 2.034 178.450 176.600 -0.307 0.000 1.050 16 K CA 1.013 57.175 56.287 -0.207 0.000 0.935 16 K CB -0.236 32.164 32.500 -0.166 0.000 0.715 16 K HN 0.212 nan 8.250 nan 0.000 0.439 17 A N 0.670 123.244 122.820 -0.411 0.000 1.859 17 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 17 A C 1.960 179.143 177.584 -0.668 0.000 1.198 17 A CA 1.698 53.425 52.037 -0.516 0.000 0.629 17 A CB -1.038 17.635 19.000 -0.545 0.000 0.830 17 A HN 0.373 nan 8.150 nan 0.000 0.446 18 Y N -0.249 119.732 120.300 -0.531 0.000 2.181 18 Y HA 0.000 4.550 4.550 -0.000 0.000 0.288 18 Y C 2.871 178.367 175.900 -0.672 0.000 1.146 18 Y CA 0.134 57.762 58.100 -0.787 0.000 1.164 18 Y CB -1.340 37.048 38.460 -0.121 0.000 0.982 18 Y HN 0.303 nan 8.280 nan 0.000 0.515 19 A N 0.378 123.073 122.820 -0.209 0.000 2.245 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 19 A C 2.492 179.931 177.584 -0.242 0.000 1.171 19 A CA 1.531 53.475 52.037 -0.155 0.000 0.688 19 A CB -1.381 17.552 19.000 -0.112 0.000 0.781 19 A HN 0.498 nan 8.150 nan 0.000 0.479 20 G N -1.708 106.824 108.800 -0.447 0.000 2.623 20 G HA2 0.076 4.036 3.960 -0.000 0.000 0.214 20 G HA3 0.076 4.036 3.960 -0.000 0.000 0.214 20 G C 0.936 175.586 174.900 -0.417 0.000 1.138 20 G CA 0.403 45.243 45.100 -0.433 0.000 0.794 20 G HN 0.430 nan 8.290 nan 0.000 0.535 21 F N 1.976 121.750 119.950 -0.292 0.000 2.583 21 F HA 0.149 4.676 4.527 -0.000 0.000 0.297 21 F C 2.580 178.255 175.800 -0.207 0.000 1.131 21 F CA -0.319 57.452 58.000 -0.382 0.000 1.467 21 F CB -0.718 38.122 39.000 -0.267 0.000 1.097 21 F HN 0.243 nan 8.300 nan 0.000 0.586 22 A N -0.015 122.803 122.820 -0.003 0.000 1.823 22 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 22 A C 1.250 178.843 177.584 0.015 0.000 1.227 22 A CA 0.873 52.913 52.037 0.006 0.000 0.616 22 A CB -0.824 18.164 19.000 -0.020 0.000 0.874 22 A HN 0.268 nan 8.150 nan 0.000 0.455 23 E N -1.074 119.122 120.200 -0.006 0.000 2.405 23 E HA 0.435 4.785 4.350 -0.000 0.000 0.253 23 E C 0.757 177.396 176.600 0.064 0.000 1.257 23 E CA 0.430 56.843 56.400 0.022 0.000 0.960 23 E CB 0.073 29.773 29.700 -0.000 0.000 1.077 23 E HN 0.410 nan 8.360 nan 0.000 0.512 24 G N 1.069 109.943 108.800 0.123 0.000 2.991 24 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.262 24 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.262 24 G C -0.344 174.672 174.900 0.194 0.000 0.765 24 G CA 0.068 45.320 45.100 0.254 0.000 2.051 24 G HN 0.092 nan 8.290 nan 0.000 0.602 25 K N 1.562 121.995 120.400 0.055 0.000 2.484 25 K HA 0.227 4.547 4.320 -0.000 0.000 0.226 25 K C -1.152 175.313 176.600 -0.224 0.000 1.031 25 K CA -0.531 55.716 56.287 -0.067 0.000 1.026 25 K CB 0.877 33.285 32.500 -0.153 0.000 1.412 25 K HN 0.320 nan 8.250 nan 0.000 0.492 26 Y N 0.453 120.616 120.300 -0.229 0.000 2.326 26 Y HA 0.164 4.714 4.550 -0.000 0.000 0.337 26 Y C 0.842 176.371 175.900 -0.620 0.000 1.023 26 Y CA -0.580 57.323 58.100 -0.330 0.000 1.143 26 Y CB 1.987 40.215 38.460 -0.387 0.000 1.183 26 Y HN 0.194 nan 8.280 nan 0.000 0.485 27 T N 6.274 120.523 114.554 -0.508 0.000 2.977 27 T HA 0.616 4.966 4.350 -0.000 0.000 0.346 27 T C -1.226 173.221 174.700 -0.422 0.000 1.140 27 T CA -0.580 61.211 62.100 -0.515 0.000 1.040 27 T CB -0.880 67.755 68.868 -0.388 0.000 1.046 27 T HN 0.331 nan 8.240 nan 0.000 0.494 28 F N 1.142 121.019 119.950 -0.121 0.000 2.598 28 F HA 0.804 5.331 4.527 -0.000 0.000 0.327 28 F C -0.585 175.115 175.800 -0.167 0.000 1.057 28 F CA -3.286 54.643 58.000 -0.118 0.000 0.957 28 F CB 0.216 39.270 39.000 0.090 0.000 1.278 28 F HN 0.361 nan 8.300 nan 0.000 0.484 29 W N 1.866 123.340 121.300 0.291 0.000 2.251 29 W HA 0.502 5.162 4.660 -0.000 0.000 0.327 29 W C 0.262 176.865 176.519 0.141 0.000 1.361 29 W CA -0.266 57.177 57.345 0.162 0.000 1.234 29 W CB 0.663 30.192 29.460 0.115 0.000 1.212 29 W HN 0.565 nan 8.180 nan 0.000 0.557 30 V N 0.778 120.885 119.914 0.321 0.000 3.229 30 V HA 0.496 4.615 4.120 -0.000 0.000 0.310 30 V C -0.689 175.539 176.094 0.223 0.000 1.206 30 V CA -1.217 61.214 62.300 0.219 0.000 1.051 30 V CB 1.372 33.290 31.823 0.158 0.000 1.183 30 V HN 0.483 nan 8.190 nan 0.000 0.466 31 H N 2.524 121.637 119.070 0.072 0.000 2.742 31 H HA 0.455 5.011 4.556 -0.000 0.000 0.302 31 H C -1.687 173.650 175.328 0.015 0.000 1.069 31 H CA -1.261 54.813 56.048 0.044 0.000 1.446 31 H CB 1.391 31.172 29.762 0.032 0.000 1.462 31 H HN 0.508 nan 8.280 nan 0.000 0.499 32 P HA -0.319 nan 4.420 nan 0.000 0.216 32 P C 0.605 177.701 177.300 -0.340 0.000 1.151 32 P CA 1.639 64.521 63.100 -0.363 0.000 0.953 32 P CB 0.312 31.810 31.700 -0.337 0.000 0.789 33 K N -0.217 119.899 120.400 -0.473 0.000 2.633 33 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 33 K C 1.210 177.802 176.600 -0.014 0.000 1.033 33 K CA 0.272 56.438 56.287 -0.201 0.000 0.980 33 K CB -0.740 31.660 32.500 -0.166 0.000 0.800 33 K HN 0.227 nan 8.250 nan 0.000 0.493 34 A N 0.791 123.619 122.820 0.012 0.000 2.264 34 A HA 0.404 4.724 4.320 -0.000 0.000 0.304 34 A C 0.132 177.743 177.584 0.045 0.000 1.100 34 A CA -0.318 51.774 52.037 0.091 0.000 0.839 34 A CB 0.548 19.631 19.000 0.139 0.000 1.121 34 A HN 0.119 nan 8.150 nan 0.000 0.496 35 T N 0.795 115.379 114.554 0.051 0.000 2.928 35 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 35 T C 1.317 176.041 174.700 0.040 0.000 1.008 35 T CA -0.335 61.789 62.100 0.040 0.000 1.057 35 T CB 1.243 70.133 68.868 0.036 0.000 1.018 35 T HN 0.687 nan 8.240 nan 0.000 0.493 36 K N 0.337 120.758 120.400 0.035 0.000 2.525 36 K HA 0.026 4.345 4.320 -0.000 0.000 0.192 36 K C 1.104 177.722 176.600 0.030 0.000 1.029 36 K CA 0.741 57.047 56.287 0.033 0.000 1.029 36 K CB -0.061 32.454 32.500 0.026 0.000 0.814 36 K HN 0.344 nan 8.250 nan 0.000 0.503 37 T N 1.023 115.594 114.554 0.028 0.000 3.042 37 T HA 0.025 4.375 4.350 -0.000 0.000 0.245 37 T C 1.388 176.102 174.700 0.024 0.000 1.029 37 T CA 0.297 62.410 62.100 0.023 0.000 1.120 37 T CB 0.235 69.115 68.868 0.019 0.000 0.917 37 T HN 0.311 nan 8.240 nan 0.000 0.467 38 E N 0.594 120.811 120.200 0.029 0.000 2.107 38 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 38 E C 1.936 178.554 176.600 0.031 0.000 0.982 38 E CA 0.643 57.060 56.400 0.028 0.000 0.809 38 E CB 0.076 29.800 29.700 0.040 0.000 0.756 38 E HN 0.235 nan 8.360 nan 0.000 0.459 39 I N 1.723 122.319 120.570 0.044 0.000 2.142 39 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 39 I C 2.406 178.557 176.117 0.056 0.000 1.078 39 I CA 1.366 62.703 61.300 0.060 0.000 1.343 39 I CB -1.160 36.884 38.000 0.074 0.000 1.046 39 I HN 0.113 nan 8.210 nan 0.000 0.405 40 K N 1.282 121.708 120.400 0.044 0.000 2.015 40 K HA -0.267 4.053 4.320 -0.000 0.000 0.220 40 K C 1.845 178.465 176.600 0.032 0.000 1.055 40 K CA 2.464 58.773 56.287 0.037 0.000 0.951 40 K CB -0.310 32.204 32.500 0.024 0.000 0.725 40 K HN 0.428 nan 8.250 nan 0.000 0.449 41 N N 0.173 118.883 118.700 0.017 0.000 2.025 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.194 41 N C 1.467 176.970 175.510 -0.011 0.000 1.044 41 N CA 0.919 53.969 53.050 0.001 0.000 0.851 41 N CB -0.295 38.185 38.487 -0.011 0.000 1.036 41 N HN 0.330 nan 8.380 nan 0.000 0.422 42 A N 0.668 123.474 122.820 -0.023 0.000 2.114 42 A HA 0.051 4.370 4.320 -0.000 0.000 0.201 42 A C 1.252 178.845 177.584 0.016 0.000 1.386 42 A CA 0.747 52.748 52.037 -0.059 0.000 1.090 42 A CB -0.370 18.599 19.000 -0.050 0.000 0.736 42 A HN 0.182 nan 8.150 nan 0.000 0.535 43 V N -1.437 118.523 119.914 0.077 0.000 3.219 43 V HA -0.041 4.079 4.120 -0.000 0.000 0.214 43 V C 1.753 177.959 176.094 0.187 0.000 1.433 43 V CA 0.730 63.158 62.300 0.213 0.000 1.301 43 V CB -0.134 31.784 31.823 0.158 0.000 1.160 43 V HN 0.775 nan 8.190 nan 0.000 0.505 44 E N 2.004 122.254 120.200 0.082 0.000 2.526 44 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 44 E C 0.961 177.581 176.600 0.033 0.000 1.091 44 E CA 1.249 57.683 56.400 0.057 0.000 0.880 44 E CB -0.119 29.597 29.700 0.027 0.000 0.873 44 E HN 0.671 nan 8.360 nan 0.000 0.527 45 T N -3.596 110.963 114.554 0.009 0.000 3.604 45 T HA 0.638 4.988 4.350 -0.000 0.000 0.305 45 T C 0.424 175.044 174.700 -0.134 0.000 0.978 45 T CA -0.047 62.021 62.100 -0.053 0.000 0.999 45 T CB 1.053 69.867 68.868 -0.090 0.000 1.204 45 T HN 0.173 nan 8.240 nan 0.000 0.476 46 A N 0.049 122.821 122.820 -0.080 0.000 2.710 46 A HA 0.660 4.979 4.320 -0.000 0.000 0.212 46 A C 0.317 177.586 177.584 -0.525 0.000 1.358 46 A CA -0.229 51.648 52.037 -0.266 0.000 1.048 46 A CB 0.217 19.032 19.000 -0.309 0.000 1.345 46 A HN 0.449 nan 8.150 nan 0.000 0.583 47 F N -0.260 119.685 119.950 -0.009 0.000 3.087 47 F HA 0.294 4.820 4.527 -0.000 0.000 0.371 47 F C 0.413 176.201 175.800 -0.019 0.000 1.144 47 F CA -0.477 57.522 58.000 -0.002 0.000 1.030 47 F CB 0.117 39.115 39.000 -0.004 0.000 1.366 47 F HN 0.025 nan 8.300 nan 0.000 0.522 48 K N 1.641 122.115 120.400 0.125 0.000 3.311 48 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 48 K C -0.210 176.426 176.600 0.060 0.000 0.927 48 K CA 0.765 57.090 56.287 0.064 0.000 0.706 48 K CB -1.615 30.906 32.500 0.034 0.000 1.418 48 K HN 0.304 nan 8.250 nan 0.000 0.459 49 V N -3.355 116.600 119.914 0.068 0.000 3.181 49 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 49 V C -0.320 175.783 176.094 0.015 0.000 1.173 49 V CA -1.046 61.270 62.300 0.025 0.000 1.052 49 V CB 2.272 34.087 31.823 -0.013 0.000 1.123 49 V HN 0.201 nan 8.190 nan 0.000 0.454 50 K N 0.923 121.322 120.400 -0.002 0.000 2.450 50 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 50 K C -1.222 175.375 176.600 -0.004 0.000 0.953 50 K CA -0.658 55.631 56.287 0.002 0.000 0.844 50 K CB 1.785 34.288 32.500 0.004 0.000 1.103 50 K HN 0.788 nan 8.250 nan 0.000 0.429 51 V N 3.509 123.423 119.914 0.000 0.000 2.432 51 V HA 0.126 4.246 4.120 -0.000 0.000 0.271 51 V C 0.940 177.036 176.094 0.002 0.000 1.046 51 V CA -0.591 61.709 62.300 -0.001 0.000 0.945 51 V CB 1.078 32.906 31.823 0.008 0.000 0.992 51 V HN 0.617 nan 8.190 nan 0.000 0.471 52 V N 2.967 122.882 119.914 0.001 0.000 2.949 52 V HA 0.186 4.306 4.120 -0.000 0.000 0.245 52 V C 0.701 176.795 176.094 0.001 0.000 1.086 52 V CA 1.125 63.426 62.300 0.002 0.000 1.097 52 V CB 0.303 32.128 31.823 0.003 0.000 0.762 52 V HN 0.963 nan 8.190 nan 0.000 0.470 53 K N 0.366 120.765 120.400 -0.001 0.000 2.501 53 K HA 0.591 4.910 4.320 -0.000 0.000 0.252 53 K C -1.725 174.871 176.600 -0.007 0.000 0.934 53 K CA -0.380 55.904 56.287 -0.005 0.000 0.797 53 K CB 2.280 34.775 32.500 -0.008 0.000 1.270 53 K HN -0.130 nan 8.250 nan 0.000 0.431 54 V N 3.730 123.641 119.914 -0.006 0.000 2.447 54 V HA 0.447 4.567 4.120 -0.000 0.000 0.292 54 V C -0.823 175.264 176.094 -0.011 0.000 1.021 54 V CA -0.872 61.424 62.300 -0.006 0.000 0.850 54 V CB 1.416 33.245 31.823 0.010 0.000 1.005 54 V HN 0.845 nan 8.190 nan 0.000 0.426 55 N N 2.357 121.041 118.700 -0.027 0.000 2.421 55 N HA 0.690 5.429 4.740 -0.000 0.000 0.285 55 N C -0.349 175.141 175.510 -0.033 0.000 1.027 55 N CA -0.391 52.641 53.050 -0.030 0.000 0.918 55 N CB 2.314 40.774 38.487 -0.045 0.000 1.152 55 N HN 0.788 nan 8.380 nan 0.000 0.485 56 T N 1.343 115.889 114.554 -0.013 0.000 2.916 56 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 56 T C -1.369 173.339 174.700 0.013 0.000 1.064 56 T CA -0.713 61.383 62.100 -0.007 0.000 1.011 56 T CB 1.116 69.991 68.868 0.013 0.000 1.152 56 T HN 0.310 nan 8.240 nan 0.000 0.510 57 L N -0.454 120.784 121.223 0.025 0.000 2.869 57 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 57 L C -0.641 176.314 176.870 0.142 0.000 1.011 57 L CA -0.927 53.965 54.840 0.087 0.000 0.913 57 L CB 0.389 42.464 42.059 0.026 0.000 1.490 57 L HN 0.927 nan 8.230 nan 0.000 0.410 58 H N -0.237 118.840 119.070 0.012 0.000 2.417 58 H HA 0.792 5.348 4.556 -0.000 0.000 0.325 58 H C -0.833 174.539 175.328 0.074 0.000 1.549 58 H CA -0.725 55.351 56.048 0.046 0.000 1.476 58 H CB 2.501 32.285 29.762 0.037 0.000 1.732 58 H HN 0.357 nan 8.280 nan 0.000 0.695 59 V N 1.566 121.633 119.914 0.255 0.000 2.707 59 V HA 0.051 4.171 4.120 -0.000 0.000 0.271 59 V C -0.303 175.894 176.094 0.171 0.000 1.013 59 V CA -0.542 61.890 62.300 0.221 0.000 0.908 59 V CB 1.418 33.454 31.823 0.355 0.000 1.051 59 V HN 0.599 nan 8.190 nan 0.000 0.476 60 R N 3.059 123.633 120.500 0.124 0.000 2.480 60 R HA 0.311 4.651 4.340 -0.000 0.000 0.303 60 R C 0.845 177.186 176.300 0.069 0.000 0.985 60 R CA 0.676 56.827 56.100 0.084 0.000 1.051 60 R CB 0.572 30.907 30.300 0.059 0.000 0.935 60 R HN 0.856 nan 8.270 nan 0.000 0.410 61 G N 4.766 113.596 108.800 0.050 0.000 2.334 61 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.261 61 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.261 61 G C -0.548 174.366 174.900 0.022 0.000 1.257 61 G CA -0.531 44.584 45.100 0.024 0.000 0.935 61 G HN 0.633 nan 8.290 nan 0.000 0.480 62 K N 2.155 122.568 120.400 0.020 0.000 2.473 62 K HA -0.045 4.275 4.320 -0.000 0.000 0.277 62 K C 0.701 177.308 176.600 0.012 0.000 1.052 62 K CA 0.640 56.937 56.287 0.017 0.000 1.114 62 K CB 0.446 32.956 32.500 0.015 0.000 0.869 62 K HN 0.709 nan 8.250 nan 0.000 0.481 63 K N 3.286 123.695 120.400 0.014 0.000 2.234 63 K HA 0.275 4.595 4.320 -0.000 0.000 0.282 63 K C -0.583 176.025 176.600 0.014 0.000 1.039 63 K CA -0.450 55.846 56.287 0.014 0.000 0.928 63 K CB 1.140 33.649 32.500 0.015 0.000 1.039 63 K HN 0.337 nan 8.250 nan 0.000 0.470 64 K N 2.027 122.437 120.400 0.015 0.000 2.477 64 K HA 0.324 4.644 4.320 -0.000 0.000 0.255 64 K C -1.151 175.463 176.600 0.024 0.000 0.952 64 K CA -1.055 55.242 56.287 0.017 0.000 0.826 64 K CB 2.710 35.217 32.500 0.012 0.000 1.331 64 K HN 0.593 nan 8.250 nan 0.000 0.437 65 R N 1.932 122.448 120.500 0.027 0.000 2.720 65 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 65 R C -1.484 174.843 176.300 0.045 0.000 0.991 65 R CA -0.651 55.473 56.100 0.040 0.000 1.010 65 R CB 0.972 31.291 30.300 0.032 0.000 1.141 65 R HN 0.598 nan 8.270 nan 0.000 0.494 66 L N 3.856 125.121 121.223 0.070 0.000 2.676 66 L HA 0.388 4.728 4.340 -0.000 0.000 0.262 66 L C -0.131 176.817 176.870 0.131 0.000 0.965 66 L CA 0.319 55.202 54.840 0.071 0.000 0.920 66 L CB 1.339 43.427 42.059 0.049 0.000 1.260 66 L HN 1.027 nan 8.230 nan 0.000 0.422 67 G N 4.130 112.994 108.800 0.106 0.000 2.575 67 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 67 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 67 G C 0.228 175.201 174.900 0.123 0.000 1.264 67 G CA 0.602 45.785 45.100 0.139 0.000 0.935 67 G HN 1.082 nan 8.290 nan 0.000 0.568 68 R N -0.648 119.907 120.500 0.091 0.000 2.340 68 R HA 0.392 4.732 4.340 -0.000 0.000 0.215 68 R C -0.075 176.026 176.300 -0.332 0.000 1.017 68 R CA 0.553 56.573 56.100 -0.132 0.000 1.111 68 R CB -0.379 29.785 30.300 -0.227 0.000 1.049 68 R HN 0.451 nan 8.270 nan 0.000 0.490 69 Y N 0.595 120.895 120.300 -0.000 0.000 2.328 69 Y HA 0.381 4.931 4.550 -0.000 0.000 0.333 69 Y C -0.340 175.560 175.900 -0.000 0.000 0.958 69 Y CA -1.387 56.713 58.100 -0.000 0.000 1.167 69 Y CB 1.529 39.988 38.460 -0.001 0.000 1.151 69 Y HN 0.008 nan 8.280 nan 0.000 0.470 70 L N 3.339 124.617 121.223 0.093 0.000 2.322 70 L HA 0.960 5.300 4.340 -0.000 0.000 0.279 70 L C 0.039 176.948 176.870 0.065 0.000 1.036 70 L CA -0.068 54.809 54.840 0.062 0.000 0.807 70 L CB 1.308 43.382 42.059 0.025 0.000 1.226 70 L HN 0.804 nan 8.230 nan 0.000 0.433 71 G N 3.371 112.201 108.800 0.051 0.000 3.058 71 G HA2 0.586 4.546 3.960 -0.000 0.000 0.282 71 G HA3 0.586 4.546 3.960 -0.000 0.000 0.282 71 G C -1.774 173.140 174.900 0.024 0.000 1.248 71 G CA -0.635 44.488 45.100 0.038 0.000 0.822 71 G HN 0.532 nan 8.290 nan 0.000 0.579 72 K N -0.301 120.110 120.400 0.017 0.000 2.546 72 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 72 K C -0.929 175.673 176.600 0.003 0.000 0.937 72 K CA -0.791 55.503 56.287 0.012 0.000 0.833 72 K CB 2.927 35.435 32.500 0.014 0.000 1.378 72 K HN 0.354 nan 8.250 nan 0.000 0.432 73 R N 2.298 122.797 120.500 -0.003 0.000 2.390 73 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 73 R C -2.157 174.133 176.300 -0.018 0.000 1.070 73 R CA -1.732 54.358 56.100 -0.018 0.000 1.014 73 R CB 0.259 30.543 30.300 -0.027 0.000 1.007 73 R HN 0.413 nan 8.270 nan 0.000 0.466 74 P HA -0.083 nan 4.420 nan 0.000 0.265 74 P C -0.984 176.305 177.300 -0.019 0.000 1.187 74 P CA 0.149 63.236 63.100 -0.022 0.000 0.766 74 P CB 0.557 32.237 31.700 -0.033 0.000 0.820 75 D N 2.472 122.877 120.400 0.008 0.000 2.351 75 D HA 0.268 4.907 4.640 -0.000 0.000 0.251 75 D C 0.751 177.068 176.300 0.029 0.000 1.137 75 D CA 0.263 54.286 54.000 0.038 0.000 0.879 75 D CB 0.568 41.406 40.800 0.063 0.000 1.181 75 D HN 0.242 nan 8.370 nan 0.000 0.448 76 R N 1.299 121.841 120.500 0.070 0.000 3.055 76 R HA 0.629 4.969 4.340 -0.000 0.000 0.231 76 R C -0.374 176.040 176.300 0.190 0.000 1.443 76 R CA -0.994 55.183 56.100 0.129 0.000 1.063 76 R CB 0.923 31.298 30.300 0.125 0.000 1.514 76 R HN 0.176 nan 8.270 nan 0.000 0.510 77 K N 1.324 121.890 120.400 0.277 0.000 2.950 77 K HA 0.135 4.455 4.320 -0.000 0.000 0.199 77 K C -1.088 175.575 176.600 0.105 0.000 1.144 77 K CA -0.413 55.935 56.287 0.101 0.000 0.983 77 K CB 0.424 32.839 32.500 -0.141 0.000 1.187 77 K HN 0.562 nan 8.250 nan 0.000 0.595 78 K N 1.194 121.537 120.400 -0.096 0.000 2.440 78 K HA 0.399 4.719 4.320 -0.000 0.000 0.270 78 K C -0.726 175.738 176.600 -0.227 0.000 0.980 78 K CA -0.178 55.803 56.287 -0.510 0.000 0.953 78 K CB 1.099 32.895 32.500 -1.173 0.000 0.925 78 K HN 0.293 nan 8.250 nan 0.000 0.497 79 A N 3.434 126.146 122.820 -0.181 0.000 2.517 79 A HA 0.449 4.769 4.320 -0.000 0.000 0.297 79 A C -0.556 176.947 177.584 -0.135 0.000 1.050 79 A CA -1.135 50.843 52.037 -0.097 0.000 0.694 79 A CB 0.931 19.934 19.000 0.004 0.000 1.277 79 A HN 0.878 nan 8.150 nan 0.000 0.400 80 I N 0.565 121.045 120.570 -0.150 0.000 2.488 80 I HA 0.858 5.028 4.170 -0.000 0.000 0.299 80 I C -0.651 175.393 176.117 -0.122 0.000 0.984 80 I CA -0.893 60.295 61.300 -0.187 0.000 1.250 80 I CB 1.816 39.703 38.000 -0.188 0.000 1.389 80 I HN 0.544 nan 8.210 nan 0.000 0.488 81 V N 2.465 122.293 119.914 -0.143 0.000 2.588 81 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 81 V C -0.564 175.518 176.094 -0.019 0.000 1.042 81 V CA -0.647 61.613 62.300 -0.066 0.000 0.877 81 V CB 1.215 33.008 31.823 -0.050 0.000 0.996 81 V HN 0.915 nan 8.190 nan 0.000 0.425 82 Q N 3.118 122.914 119.800 -0.007 0.000 2.257 82 Q HA 0.660 5.000 4.340 -0.000 0.000 0.255 82 Q C -0.901 175.107 176.000 0.013 0.000 0.920 82 Q CA -0.364 55.450 55.803 0.018 0.000 0.927 82 Q CB 1.809 30.549 28.738 0.003 0.000 1.229 82 Q HN 0.854 nan 8.270 nan 0.000 0.433 83 V N 3.058 122.992 119.914 0.033 0.000 2.427 83 V HA 0.716 4.836 4.120 -0.000 0.000 0.286 83 V C 0.308 176.412 176.094 0.015 0.000 1.034 83 V CA -0.926 61.374 62.300 0.000 0.000 0.893 83 V CB 0.790 32.585 31.823 -0.047 0.000 0.982 83 V HN 1.006 nan 8.190 nan 0.000 0.452 84 A N 7.437 130.260 122.820 0.006 0.000 2.639 84 A HA 0.216 4.536 4.320 -0.000 0.000 0.229 84 A C -1.621 175.973 177.584 0.017 0.000 1.062 84 A CA -0.302 51.742 52.037 0.010 0.000 0.761 84 A CB -0.701 18.303 19.000 0.007 0.000 0.988 84 A HN 0.791 nan 8.150 nan 0.000 0.510 85 P HA 0.131 nan 4.420 nan 0.000 0.263 85 P C 1.090 178.404 177.300 0.023 0.000 1.175 85 P CA 1.502 64.615 63.100 0.021 0.000 0.761 85 P CB 0.383 32.093 31.700 0.016 0.000 0.794 86 G N 2.778 111.596 108.800 0.031 0.000 5.005 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 86 G C 0.015 174.938 174.900 0.037 0.000 1.536 86 G CA -0.145 44.973 45.100 0.031 0.000 1.060 86 G HN 0.617 nan 8.290 nan 0.000 0.683 87 Q N 1.936 121.751 119.800 0.025 0.000 2.375 87 Q HA 0.319 4.659 4.340 -0.000 0.000 0.344 87 Q C 0.218 176.234 176.000 0.027 0.000 1.169 87 Q CA 1.604 57.415 55.803 0.013 0.000 1.035 87 Q CB 0.064 28.797 28.738 -0.008 0.000 1.222 87 Q HN 0.794 nan 8.270 nan 0.000 0.412 88 K N 0.692 121.096 120.400 0.007 0.000 2.583 88 K HA 0.405 4.725 4.320 -0.000 0.000 0.260 88 K C -1.388 175.188 176.600 -0.040 0.000 0.931 88 K CA -0.716 55.600 56.287 0.047 0.000 0.849 88 K CB 0.803 33.421 32.500 0.196 0.000 1.347 88 K HN 0.397 nan 8.250 nan 0.000 0.425 89 I N 3.149 123.588 120.570 -0.218 0.000 2.337 89 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 89 I C 1.227 177.399 176.117 0.091 0.000 1.046 89 I CA -0.522 60.721 61.300 -0.095 0.000 1.324 89 I CB 1.006 38.851 38.000 -0.258 0.000 1.409 89 I HN 0.632 nan 8.210 nan 0.000 0.494 90 E N 4.883 125.130 120.200 0.078 0.000 2.204 90 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 90 E C 2.176 178.811 176.600 0.058 0.000 0.989 90 E CA 1.069 57.502 56.400 0.055 0.000 0.824 90 E CB -0.135 29.588 29.700 0.038 0.000 0.756 90 E HN 0.829 nan 8.360 nan 0.000 0.477 91 A N 0.895 123.793 122.820 0.130 0.000 2.148 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.222 91 A C 2.112 179.782 177.584 0.143 0.000 1.161 91 A CA 1.223 53.363 52.037 0.172 0.000 0.662 91 A CB -0.376 18.825 19.000 0.335 0.000 0.799 91 A HN 0.231 nan 8.150 nan 0.000 0.466 92 L N -2.216 119.047 121.223 0.067 0.000 2.840 92 L HA 0.109 4.449 4.340 -0.000 0.000 0.249 92 L C 1.590 178.180 176.870 -0.467 0.000 1.119 92 L CA -0.037 54.736 54.840 -0.112 0.000 0.930 92 L CB -0.125 41.896 42.059 -0.063 0.000 1.295 92 L HN 0.103 nan 8.230 nan 0.000 0.534 93 E N 1.404 121.410 120.200 -0.323 0.000 2.339 93 E HA -0.102 4.248 4.350 -0.000 0.000 0.201 93 E C 1.294 177.736 176.600 -0.264 0.000 1.015 93 E CA 0.676 56.876 56.400 -0.334 0.000 0.841 93 E CB -0.429 29.191 29.700 -0.132 0.000 0.754 93 E HN 0.430 nan 8.360 nan 0.000 0.508 94 G N 0.000 108.682 108.800 -0.197 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 45.016 45.100 -0.139 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925