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 2wdl_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 0.000 174.756 174.700 0.094 0.000 1.109 3 T CA 0.000 62.129 62.100 0.048 0.000 1.349 3 T CB 0.000 68.879 68.868 0.018 0.000 0.612 4 A N -0.108 122.721 122.820 0.015 0.000 2.640 4 A HA -0.224 4.096 4.320 -0.000 0.000 0.233 4 A C 1.004 178.453 177.584 -0.226 0.000 0.621 4 A CA 1.978 53.953 52.037 -0.103 0.000 1.214 4 A CB -2.678 16.252 19.000 -0.117 0.000 1.351 4 A HN 1.483 nan 8.150 nan 0.000 0.694 5 Y N 0.655 120.957 120.300 0.003 0.000 2.458 5 Y HA 0.256 4.806 4.550 0.000 0.000 0.256 5 Y C 1.495 177.404 175.900 0.016 0.000 1.159 5 Y CA 0.411 58.522 58.100 0.019 0.000 1.261 5 Y CB 0.415 38.884 38.460 0.015 0.000 1.119 5 Y HN 0.433 nan 8.280 nan 0.000 0.524 6 D N -0.564 119.903 120.400 0.112 0.000 2.339 6 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 6 D C 1.786 178.094 176.300 0.013 0.000 1.050 6 D CA 0.552 54.576 54.000 0.039 0.000 0.856 6 D CB 0.723 41.506 40.800 -0.027 0.000 0.922 6 D HN 0.227 nan 8.370 nan 0.000 0.518 7 V N 0.746 120.675 119.914 0.026 0.000 2.426 7 V HA -0.042 4.078 4.120 -0.000 0.000 0.242 7 V C 0.930 177.057 176.094 0.055 0.000 1.036 7 V CA 0.695 63.020 62.300 0.043 0.000 1.044 7 V CB 0.104 31.920 31.823 -0.012 0.000 0.688 7 V HN 0.008 nan 8.190 nan 0.000 0.462 8 I N 0.721 121.306 120.570 0.024 0.000 2.325 8 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 8 I C 0.757 176.970 176.117 0.160 0.000 1.019 8 I CA 0.523 61.844 61.300 0.035 0.000 1.302 8 I CB 0.944 38.894 38.000 -0.082 0.000 1.401 8 I HN 0.008 nan 8.210 nan 0.000 0.485 9 L N 4.942 126.300 121.223 0.226 0.000 2.425 9 L HA 0.657 4.997 4.340 -0.000 0.000 0.215 9 L C 0.813 177.851 176.870 0.279 0.000 1.065 9 L CA 0.095 55.074 54.840 0.233 0.000 0.842 9 L CB -0.125 42.065 42.059 0.218 0.000 1.033 9 L HN 0.736 nan 8.230 nan 0.000 0.474 10 A N -0.313 122.732 122.820 0.375 0.000 2.590 10 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 10 A C -2.856 174.952 177.584 0.375 0.000 1.046 10 A CA -0.782 51.477 52.037 0.370 0.000 0.684 10 A CB 0.579 19.794 19.000 0.358 0.000 1.279 10 A HN -0.202 nan 8.150 nan 0.000 0.415 11 P HA 0.324 nan 4.420 nan 0.000 0.274 11 P C 1.275 178.525 177.300 -0.082 0.000 1.237 11 P CA 0.347 63.463 63.100 0.027 0.000 0.793 11 P CB 0.666 32.399 31.700 0.055 0.000 0.977 12 V N 1.042 120.759 119.914 -0.328 0.000 2.214 12 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 12 V C 1.392 177.311 176.094 -0.293 0.000 1.045 12 V CA 1.161 63.154 62.300 -0.511 0.000 0.993 12 V CB -2.064 29.411 31.823 -0.581 0.000 0.633 12 V HN 0.504 nan 8.190 nan 0.000 0.449 13 L N 1.106 122.127 121.223 -0.338 0.000 3.472 13 L HA -0.101 4.239 4.340 -0.000 0.000 0.596 13 L C -0.119 176.571 176.870 -0.299 0.000 1.310 13 L CA 0.383 55.086 54.840 -0.229 0.000 0.966 13 L CB -2.334 39.784 42.059 0.099 0.000 1.626 13 L HN 0.959 nan 8.230 nan 0.000 0.865 14 S N -2.804 112.463 115.700 -0.721 0.000 2.550 14 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 14 S C 0.519 174.838 174.600 -0.469 0.000 1.145 14 S CA -0.386 57.585 58.200 -0.381 0.000 0.852 14 S CB 2.497 65.533 63.200 -0.273 0.000 1.119 14 S HN 0.241 nan 8.310 nan 0.000 0.465 15 E N 1.836 121.973 120.200 -0.105 0.000 2.113 15 E HA -0.251 4.099 4.350 -0.000 0.000 0.210 15 E C 1.654 178.180 176.600 -0.123 0.000 1.040 15 E CA 2.382 58.784 56.400 0.004 0.000 0.847 15 E CB -0.188 29.514 29.700 0.004 0.000 0.755 15 E HN 0.732 nan 8.360 nan 0.000 0.459 16 K N -0.969 119.307 120.400 -0.206 0.000 2.148 16 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 16 K C 1.981 178.344 176.600 -0.394 0.000 1.050 16 K CA 0.932 57.076 56.287 -0.238 0.000 0.942 16 K CB -0.178 32.206 32.500 -0.192 0.000 0.724 16 K HN 0.186 nan 8.250 nan 0.000 0.446 17 A N 0.656 123.127 122.820 -0.583 0.000 1.873 17 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 17 A C 1.874 178.800 177.584 -1.096 0.000 1.193 17 A CA 1.645 53.196 52.037 -0.810 0.000 0.629 17 A CB -0.987 17.429 19.000 -0.973 0.000 0.826 17 A HN 0.418 nan 8.150 nan 0.000 0.447 18 Y N -0.114 119.705 120.300 -0.802 0.000 2.242 18 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 18 Y C 2.895 178.383 175.900 -0.686 0.000 1.137 18 Y CA 0.162 57.638 58.100 -1.040 0.000 1.181 18 Y CB -1.183 37.072 38.460 -0.342 0.000 0.989 18 Y HN 0.311 nan 8.280 nan 0.000 0.527 19 A N 0.845 123.496 122.820 -0.282 0.000 1.915 19 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 19 A C 2.650 180.102 177.584 -0.219 0.000 1.198 19 A CA 2.345 54.272 52.037 -0.183 0.000 0.647 19 A CB -1.579 17.325 19.000 -0.160 0.000 0.825 19 A HN 0.503 nan 8.150 nan 0.000 0.456 20 G N -1.805 106.788 108.800 -0.346 0.000 2.448 20 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 20 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 20 G C 1.373 176.148 174.900 -0.207 0.000 1.127 20 G CA 0.754 45.690 45.100 -0.274 0.000 0.766 20 G HN 0.571 nan 8.290 nan 0.000 0.552 21 F N 1.542 121.314 119.950 -0.297 0.000 2.323 21 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 21 F C 2.997 178.644 175.800 -0.255 0.000 1.060 21 F CA 0.085 57.833 58.000 -0.419 0.000 1.398 21 F CB 0.033 38.877 39.000 -0.260 0.000 1.075 21 F HN 0.285 nan 8.300 nan 0.000 0.540 22 A N -0.138 122.694 122.820 0.021 0.000 1.883 22 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 22 A C 1.046 178.632 177.584 0.002 0.000 1.186 22 A CA 1.346 53.391 52.037 0.012 0.000 0.624 22 A CB -0.418 18.580 19.000 -0.004 0.000 0.822 22 A HN 0.273 nan 8.150 nan 0.000 0.444 23 E N -1.769 118.420 120.200 -0.019 0.000 2.504 23 E HA 0.496 4.846 4.350 -0.000 0.000 0.253 23 E C 0.853 177.459 176.600 0.009 0.000 1.151 23 E CA 0.016 56.418 56.400 0.003 0.000 0.972 23 E CB 0.053 29.752 29.700 -0.003 0.000 1.247 23 E HN 0.138 nan 8.360 nan 0.000 0.519 24 G N 0.513 109.358 108.800 0.075 0.000 3.352 24 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.236 24 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.236 24 G C -0.272 174.735 174.900 0.178 0.000 1.324 24 G CA 0.025 45.241 45.100 0.193 0.000 1.404 24 G HN 0.062 nan 8.290 nan 0.000 0.542 25 K N 1.169 121.563 120.400 -0.011 0.000 2.291 25 K HA 0.248 4.568 4.320 -0.000 0.000 0.242 25 K C -1.059 175.479 176.600 -0.102 0.000 1.098 25 K CA -0.379 55.895 56.287 -0.023 0.000 1.036 25 K CB 0.515 32.970 32.500 -0.074 0.000 1.655 25 K HN 0.284 nan 8.250 nan 0.000 0.432 26 Y N 0.263 120.633 120.300 0.117 0.000 2.342 26 Y HA 0.208 4.758 4.550 -0.000 0.000 0.334 26 Y C 0.884 176.773 175.900 -0.019 0.000 1.067 26 Y CA -0.601 57.562 58.100 0.105 0.000 1.128 26 Y CB 1.899 40.387 38.460 0.047 0.000 1.200 26 Y HN 0.215 nan 8.280 nan 0.000 0.464 27 T N 3.963 118.442 114.554 -0.125 0.000 2.841 27 T HA 0.764 5.114 4.350 -0.000 0.000 0.283 27 T C -1.348 173.156 174.700 -0.326 0.000 1.000 27 T CA -0.515 61.504 62.100 -0.135 0.000 0.977 27 T CB 0.156 68.876 68.868 -0.247 0.000 0.979 27 T HN 0.306 nan 8.240 nan 0.000 0.446 28 F N 1.927 121.767 119.950 -0.184 0.000 2.603 28 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 28 F C -0.464 175.225 175.800 -0.185 0.000 1.066 28 F CA -1.924 55.976 58.000 -0.167 0.000 0.941 28 F CB 1.173 40.143 39.000 -0.049 0.000 1.291 28 F HN 0.592 nan 8.300 nan 0.000 0.472 29 W N 2.942 124.373 121.300 0.218 0.000 2.419 29 W HA 0.531 5.191 4.660 -0.000 0.000 0.312 29 W C -0.042 176.549 176.519 0.120 0.000 1.323 29 W CA -0.533 56.885 57.345 0.120 0.000 1.293 29 W CB 0.954 30.473 29.460 0.099 0.000 1.324 29 W HN 0.418 nan 8.180 nan 0.000 0.512 30 V N 1.362 121.504 119.914 0.380 0.000 3.166 30 V HA 0.441 4.561 4.120 -0.000 0.000 0.317 30 V C -0.513 175.707 176.094 0.209 0.000 1.136 30 V CA -1.209 61.227 62.300 0.226 0.000 1.035 30 V CB 1.430 33.319 31.823 0.110 0.000 1.110 30 V HN 0.450 nan 8.190 nan 0.000 0.450 31 H N 3.596 122.710 119.070 0.073 0.000 3.015 31 H HA 0.378 4.934 4.556 -0.000 0.000 0.268 31 H C -1.515 173.836 175.328 0.038 0.000 1.113 31 H CA -1.272 54.808 56.048 0.052 0.000 1.479 31 H CB 0.952 30.738 29.762 0.040 0.000 1.493 31 H HN 0.529 nan 8.280 nan 0.000 0.486 32 P HA -0.334 nan 4.420 nan 0.000 0.225 32 P C 0.530 177.686 177.300 -0.241 0.000 1.154 32 P CA 1.648 64.621 63.100 -0.213 0.000 0.933 32 P CB 0.337 31.965 31.700 -0.119 0.000 0.790 33 K N -0.475 119.622 120.400 -0.505 0.000 2.611 33 K HA 0.222 4.542 4.320 -0.000 0.000 0.193 33 K C 1.120 177.665 176.600 -0.091 0.000 1.026 33 K CA 0.037 56.176 56.287 -0.247 0.000 1.063 33 K CB -0.548 31.829 32.500 -0.205 0.000 0.839 33 K HN 0.198 nan 8.250 nan 0.000 0.505 34 A N 1.032 123.803 122.820 -0.082 0.000 2.340 34 A HA 0.341 4.661 4.320 -0.000 0.000 0.268 34 A C 0.218 177.799 177.584 -0.005 0.000 1.100 34 A CA -0.158 51.891 52.037 0.020 0.000 0.803 34 A CB 0.415 19.445 19.000 0.049 0.000 1.043 34 A HN 0.131 nan 8.150 nan 0.000 0.488 35 T N 1.414 115.971 114.554 0.005 0.000 2.927 35 T HA 0.247 4.597 4.350 -0.000 0.000 0.281 35 T C 1.314 176.006 174.700 -0.014 0.000 0.998 35 T CA -0.671 61.428 62.100 -0.002 0.000 1.019 35 T CB 1.108 69.978 68.868 0.004 0.000 1.061 35 T HN 0.639 nan 8.240 nan 0.000 0.518 36 K N 0.847 121.239 120.400 -0.014 0.000 2.097 36 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 36 K C 2.281 178.866 176.600 -0.025 0.000 1.049 36 K CA 1.386 57.660 56.287 -0.021 0.000 0.933 36 K CB -0.408 32.084 32.500 -0.013 0.000 0.717 36 K HN 0.507 nan 8.250 nan 0.000 0.442 37 T N 1.587 116.130 114.554 -0.018 0.000 2.614 37 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 37 T C 1.689 176.372 174.700 -0.028 0.000 1.055 37 T CA 1.279 63.367 62.100 -0.020 0.000 1.162 37 T CB -0.217 68.644 68.868 -0.011 0.000 0.863 37 T HN 0.319 nan 8.240 nan 0.000 0.414 38 E N 0.387 120.575 120.200 -0.019 0.000 2.136 38 E HA -0.186 4.164 4.350 -0.000 0.000 0.202 38 E C 2.183 178.756 176.600 -0.046 0.000 1.019 38 E CA 1.181 57.568 56.400 -0.022 0.000 0.819 38 E CB -0.263 29.438 29.700 0.001 0.000 0.739 38 E HN 0.323 nan 8.360 nan 0.000 0.458 39 I N 1.311 121.850 120.570 -0.052 0.000 2.076 39 I HA -0.305 3.865 4.170 -0.000 0.000 0.237 39 I C 2.517 178.565 176.117 -0.115 0.000 1.059 39 I CA 1.524 62.769 61.300 -0.091 0.000 1.317 39 I CB -1.238 36.714 38.000 -0.081 0.000 1.037 39 I HN 0.122 nan 8.210 nan 0.000 0.398 40 K N 1.303 121.653 120.400 -0.083 0.000 2.032 40 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 40 K C 1.818 178.369 176.600 -0.081 0.000 1.054 40 K CA 2.508 58.749 56.287 -0.077 0.000 0.941 40 K CB -0.302 32.170 32.500 -0.047 0.000 0.720 40 K HN 0.434 nan 8.250 nan 0.000 0.449 41 N N -0.185 118.475 118.700 -0.068 0.000 2.166 41 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 41 N C 1.867 177.318 175.510 -0.097 0.000 1.019 41 N CA 0.797 53.806 53.050 -0.067 0.000 0.856 41 N CB -0.173 38.283 38.487 -0.052 0.000 0.993 41 N HN 0.339 nan 8.380 nan 0.000 0.426 42 A N 1.010 123.758 122.820 -0.120 0.000 1.873 42 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 42 A C 2.470 179.948 177.584 -0.176 0.000 1.186 42 A CA 1.092 53.028 52.037 -0.168 0.000 0.616 42 A CB -0.842 18.064 19.000 -0.156 0.000 0.823 42 A HN 0.076 nan 8.150 nan 0.000 0.442 43 V N 0.248 120.039 119.914 -0.204 0.000 2.233 43 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 43 V C 2.483 178.551 176.094 -0.043 0.000 1.050 43 V CA 2.380 64.535 62.300 -0.242 0.000 1.010 43 V CB -0.883 30.701 31.823 -0.398 0.000 0.637 43 V HN 0.635 nan 8.190 nan 0.000 0.444 44 E N 0.283 120.446 120.200 -0.063 0.000 2.086 44 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 44 E C 1.962 178.562 176.600 0.001 0.000 1.012 44 E CA 2.027 58.417 56.400 -0.016 0.000 0.812 44 E CB -0.375 29.306 29.700 -0.031 0.000 0.743 44 E HN 0.786 nan 8.360 nan 0.000 0.453 45 T N -2.463 112.062 114.554 -0.048 0.000 3.361 45 T HA 0.359 4.709 4.350 -0.000 0.000 0.251 45 T C 0.874 175.512 174.700 -0.103 0.000 1.131 45 T CA 0.464 62.519 62.100 -0.074 0.000 1.001 45 T CB 0.542 69.336 68.868 -0.122 0.000 1.003 45 T HN 0.155 nan 8.240 nan 0.000 0.558 46 A N -0.268 122.552 122.820 0.000 0.000 2.664 46 A HA 0.601 4.921 4.320 -0.000 0.000 0.222 46 A C 0.713 178.191 177.584 -0.177 0.000 1.320 46 A CA -0.399 51.622 52.037 -0.026 0.000 1.029 46 A CB 0.345 19.355 19.000 0.017 0.000 1.318 46 A HN 0.437 nan 8.150 nan 0.000 0.589 47 F N 0.254 120.166 119.950 -0.064 0.000 2.899 47 F HA 0.314 4.841 4.527 0.000 0.000 0.337 47 F C 0.412 176.179 175.800 -0.055 0.000 1.129 47 F CA -0.611 57.357 58.000 -0.053 0.000 1.128 47 F CB 0.203 39.158 39.000 -0.075 0.000 1.154 47 F HN 0.029 nan 8.300 nan 0.000 0.531 48 K N 1.479 121.929 120.400 0.083 0.000 3.356 48 K HA -0.153 4.167 4.320 -0.000 0.000 0.270 48 K C -0.353 176.271 176.600 0.040 0.000 0.901 48 K CA 0.686 56.996 56.287 0.038 0.000 0.688 48 K CB -1.621 30.885 32.500 0.011 0.000 1.460 48 K HN 0.256 nan 8.250 nan 0.000 0.458 49 V N -3.003 116.940 119.914 0.048 0.000 3.074 49 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 49 V C -0.091 176.009 176.094 0.010 0.000 1.117 49 V CA -1.199 61.115 62.300 0.024 0.000 1.014 49 V CB 2.298 34.126 31.823 0.009 0.000 1.057 49 V HN 0.233 nan 8.190 nan 0.000 0.438 50 K N 1.316 121.721 120.400 0.008 0.000 2.159 50 K HA 0.719 5.039 4.320 -0.000 0.000 0.266 50 K C -1.405 175.197 176.600 0.005 0.000 0.975 50 K CA -0.551 55.738 56.287 0.004 0.000 0.865 50 K CB 1.920 34.425 32.500 0.008 0.000 1.087 50 K HN 0.680 nan 8.250 nan 0.000 0.446 51 V N 4.747 124.658 119.914 -0.004 0.000 2.435 51 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 51 V C 0.711 176.809 176.094 0.006 0.000 1.030 51 V CA -0.628 61.672 62.300 -0.000 0.000 0.881 51 V CB 1.513 33.324 31.823 -0.020 0.000 0.983 51 V HN 0.741 nan 8.190 nan 0.000 0.445 52 V N 3.297 123.221 119.914 0.017 0.000 3.661 52 V HA 0.296 4.416 4.120 -0.000 0.000 0.271 52 V C 0.453 176.554 176.094 0.012 0.000 1.315 52 V CA 0.659 62.967 62.300 0.014 0.000 1.072 52 V CB -0.129 31.706 31.823 0.020 0.000 0.830 52 V HN 0.887 nan 8.190 nan 0.000 0.443 53 K N -0.414 119.995 120.400 0.014 0.000 2.597 53 K HA 0.627 4.947 4.320 -0.000 0.000 0.282 53 K C -2.291 174.314 176.600 0.009 0.000 0.975 53 K CA -0.370 55.923 56.287 0.009 0.000 0.867 53 K CB 2.953 35.459 32.500 0.011 0.000 1.465 53 K HN -0.137 nan 8.250 nan 0.000 0.417 54 V N 1.621 121.536 119.914 0.001 0.000 2.971 54 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 54 V C -1.280 174.811 176.094 -0.005 0.000 1.130 54 V CA -0.888 61.410 62.300 -0.002 0.000 0.964 54 V CB 2.342 34.156 31.823 -0.015 0.000 1.029 54 V HN 0.882 nan 8.190 nan 0.000 0.427 55 N N 0.750 119.445 118.700 -0.008 0.000 2.310 55 N HA 0.739 5.479 4.740 -0.000 0.000 0.292 55 N C -1.105 174.391 175.510 -0.023 0.000 1.049 55 N CA -0.537 52.504 53.050 -0.014 0.000 0.849 55 N CB 2.568 41.044 38.487 -0.018 0.000 1.532 55 N HN 0.855 nan 8.380 nan 0.000 0.479 56 T N -0.129 114.410 114.554 -0.025 0.000 2.916 56 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 56 T C -1.057 173.622 174.700 -0.034 0.000 1.055 56 T CA -0.802 61.272 62.100 -0.043 0.000 1.009 56 T CB 1.587 70.419 68.868 -0.059 0.000 1.118 56 T HN 0.315 nan 8.240 nan 0.000 0.497 57 L N -1.172 120.015 121.223 -0.060 0.000 2.700 57 L HA 0.501 4.841 4.340 -0.000 0.000 0.255 57 L C -1.262 175.582 176.870 -0.044 0.000 0.933 57 L CA -0.782 54.055 54.840 -0.005 0.000 0.920 57 L CB 0.529 42.603 42.059 0.025 0.000 1.472 57 L HN 0.911 nan 8.230 nan 0.000 0.426 58 H N 1.045 120.148 119.070 0.055 0.000 2.544 58 H HA 0.762 5.318 4.556 -0.000 0.000 0.365 58 H C -0.732 174.651 175.328 0.092 0.000 1.268 58 H CA -0.409 55.681 56.048 0.071 0.000 1.400 58 H CB 2.699 32.481 29.762 0.035 0.000 1.538 58 H HN 0.487 nan 8.280 nan 0.000 0.597 59 V N 2.485 122.530 119.914 0.218 0.000 2.445 59 V HA 0.126 4.246 4.120 -0.000 0.000 0.283 59 V C 0.323 176.474 176.094 0.095 0.000 1.014 59 V CA -0.712 61.687 62.300 0.164 0.000 0.852 59 V CB 1.476 33.434 31.823 0.226 0.000 1.021 59 V HN 0.643 nan 8.190 nan 0.000 0.435 60 R N 2.466 123.011 120.500 0.075 0.000 2.697 60 R HA 0.267 4.607 4.340 -0.000 0.000 0.265 60 R C 0.741 177.050 176.300 0.016 0.000 1.009 60 R CA 0.771 56.894 56.100 0.037 0.000 1.099 60 R CB 0.552 30.868 30.300 0.028 0.000 0.965 60 R HN 0.892 nan 8.270 nan 0.000 0.428 61 G N 3.517 112.315 108.800 -0.003 0.000 2.333 61 G HA2 0.134 4.094 3.960 -0.000 0.000 0.290 61 G HA3 0.134 4.094 3.960 -0.000 0.000 0.290 61 G C -0.738 174.156 174.900 -0.009 0.000 1.150 61 G CA -0.598 44.489 45.100 -0.022 0.000 0.895 61 G HN 0.553 nan 8.290 nan 0.000 0.444 62 K N 1.354 121.750 120.400 -0.007 0.000 2.484 62 K HA 0.026 4.346 4.320 -0.000 0.000 0.280 62 K C 0.513 177.112 176.600 -0.001 0.000 1.013 62 K CA 0.336 56.624 56.287 0.001 0.000 1.029 62 K CB 0.662 33.165 32.500 0.005 0.000 0.902 62 K HN 0.667 nan 8.250 nan 0.000 0.481 63 K N 3.159 123.560 120.400 0.003 0.000 2.250 63 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 63 K C -0.705 175.900 176.600 0.008 0.000 1.098 63 K CA -0.384 55.906 56.287 0.005 0.000 0.916 63 K CB 0.827 33.331 32.500 0.006 0.000 1.209 63 K HN 0.214 nan 8.250 nan 0.000 0.461 64 K N 2.156 122.562 120.400 0.009 0.000 2.139 64 K HA 0.383 4.703 4.320 -0.000 0.000 0.243 64 K C -0.690 175.923 176.600 0.022 0.000 0.983 64 K CA -1.039 55.257 56.287 0.014 0.000 0.890 64 K CB 1.546 34.053 32.500 0.012 0.000 1.090 64 K HN 0.519 nan 8.250 nan 0.000 0.445 65 R N 1.876 122.391 120.500 0.025 0.000 2.686 65 R HA 0.485 4.825 4.340 -0.000 0.000 0.286 65 R C -1.800 174.527 176.300 0.045 0.000 0.969 65 R CA -0.681 55.442 56.100 0.037 0.000 0.898 65 R CB 1.046 31.360 30.300 0.025 0.000 1.183 65 R HN 0.596 nan 8.270 nan 0.000 0.456 66 L N 5.183 126.451 121.223 0.076 0.000 2.404 66 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 66 L C 0.174 177.120 176.870 0.127 0.000 0.980 66 L CA 0.400 55.293 54.840 0.089 0.000 0.836 66 L CB 1.396 43.511 42.059 0.094 0.000 1.238 66 L HN 1.014 nan 8.230 nan 0.000 0.408 67 G N 4.775 113.612 108.800 0.061 0.000 2.528 67 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.262 67 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.262 67 G C 0.346 175.182 174.900 -0.106 0.000 1.200 67 G CA 0.571 45.675 45.100 0.005 0.000 0.951 67 G HN 1.041 nan 8.290 nan 0.000 0.566 68 R N -0.526 119.771 120.500 -0.339 0.000 2.310 68 R HA 0.349 4.689 4.340 -0.000 0.000 0.202 68 R C 0.530 176.606 176.300 -0.374 0.000 0.933 68 R CA 0.563 56.441 56.100 -0.371 0.000 1.054 68 R CB -0.161 29.872 30.300 -0.445 0.000 0.985 68 R HN 0.487 nan 8.270 nan 0.000 0.489 69 Y N 1.692 121.991 120.300 -0.001 0.000 2.585 69 Y HA 0.211 4.761 4.550 -0.000 0.000 0.354 69 Y C 0.179 176.078 175.900 -0.002 0.000 1.024 69 Y CA -0.934 57.165 58.100 -0.001 0.000 1.321 69 Y CB 0.435 38.895 38.460 -0.001 0.000 1.151 69 Y HN 0.030 nan 8.280 nan 0.000 0.525 70 L N 3.787 125.073 121.223 0.105 0.000 2.305 70 L HA 0.746 5.086 4.340 -0.000 0.000 0.281 70 L C 0.408 177.317 176.870 0.064 0.000 1.085 70 L CA 0.220 55.097 54.840 0.062 0.000 0.813 70 L CB 0.574 42.651 42.059 0.029 0.000 1.157 70 L HN 0.807 nan 8.230 nan 0.000 0.436 71 G N 3.508 112.335 108.800 0.046 0.000 2.721 71 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 71 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 71 G C -1.975 172.936 174.900 0.017 0.000 1.383 71 G CA -0.645 44.474 45.100 0.032 0.000 0.788 71 G HN 0.404 nan 8.290 nan 0.000 0.500 72 K N 0.038 120.443 120.400 0.008 0.000 2.426 72 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 72 K C -0.248 176.347 176.600 -0.008 0.000 0.941 72 K CA -0.717 55.570 56.287 0.000 0.000 0.808 72 K CB 2.187 34.686 32.500 -0.001 0.000 1.265 72 K HN 0.510 nan 8.250 nan 0.000 0.432 73 R N 2.097 122.587 120.500 -0.016 0.000 2.531 73 R HA 0.341 4.681 4.340 -0.000 0.000 0.273 73 R C -2.042 174.234 176.300 -0.040 0.000 1.070 73 R CA -1.794 54.287 56.100 -0.031 0.000 1.112 73 R CB -0.031 30.245 30.300 -0.040 0.000 1.049 73 R HN 0.475 nan 8.270 nan 0.000 0.508 74 P HA -0.045 nan 4.420 nan 0.000 0.267 74 P C -0.990 176.268 177.300 -0.070 0.000 1.200 74 P CA 0.143 63.211 63.100 -0.054 0.000 0.772 74 P CB 0.502 32.166 31.700 -0.061 0.000 0.855 75 D N 1.848 122.223 120.400 -0.042 0.000 2.304 75 D HA 0.415 5.054 4.640 -0.000 0.000 0.247 75 D C 0.328 176.600 176.300 -0.045 0.000 1.089 75 D CA 0.099 54.083 54.000 -0.027 0.000 0.910 75 D CB 0.615 41.423 40.800 0.014 0.000 1.199 75 D HN 0.270 nan 8.370 nan 0.000 0.426 76 R N 0.554 121.022 120.500 -0.054 0.000 2.855 76 R HA 0.581 4.921 4.340 -0.000 0.000 0.266 76 R C -0.844 175.505 176.300 0.081 0.000 1.034 76 R CA -1.118 54.941 56.100 -0.068 0.000 0.944 76 R CB 1.384 31.456 30.300 -0.381 0.000 1.219 76 R HN 0.196 nan 8.270 nan 0.000 0.474 77 K N 1.328 121.797 120.400 0.114 0.000 2.270 77 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 77 K C -1.275 175.488 176.600 0.271 0.000 0.936 77 K CA -0.835 55.477 56.287 0.041 0.000 0.809 77 K CB 1.177 33.554 32.500 -0.206 0.000 1.131 77 K HN 0.701 nan 8.250 nan 0.000 0.427 78 K N 2.129 122.633 120.400 0.173 0.000 2.397 78 K HA 0.663 4.983 4.320 -0.000 0.000 0.253 78 K C -1.449 175.122 176.600 -0.047 0.000 0.932 78 K CA -0.900 55.414 56.287 0.044 0.000 0.795 78 K CB 2.046 34.355 32.500 -0.318 0.000 1.159 78 K HN 0.478 nan 8.250 nan 0.000 0.424 79 A N 4.120 126.926 122.820 -0.023 0.000 2.320 79 A HA 0.679 4.999 4.320 -0.000 0.000 0.334 79 A C -0.863 176.732 177.584 0.018 0.000 1.147 79 A CA -1.028 51.003 52.037 -0.010 0.000 0.820 79 A CB 1.082 20.080 19.000 -0.003 0.000 1.218 79 A HN 0.864 nan 8.150 nan 0.000 0.482 80 I N 2.596 123.176 120.570 0.016 0.000 2.497 80 I HA 0.511 4.681 4.170 -0.000 0.000 0.284 80 I C -0.920 175.234 176.117 0.063 0.000 1.060 80 I CA -0.560 60.763 61.300 0.037 0.000 1.071 80 I CB 1.103 39.074 38.000 -0.049 0.000 1.216 80 I HN 0.580 nan 8.210 nan 0.000 0.442 81 V N 4.604 124.602 119.914 0.139 0.000 2.716 81 V HA 0.612 4.731 4.120 -0.000 0.000 0.304 81 V C -0.289 175.889 176.094 0.139 0.000 1.053 81 V CA -0.547 61.818 62.300 0.108 0.000 0.984 81 V CB 1.504 33.376 31.823 0.082 0.000 1.021 81 V HN 0.852 nan 8.190 nan 0.000 0.467 82 Q N 2.906 122.761 119.800 0.091 0.000 2.425 82 Q HA 0.490 4.830 4.340 -0.000 0.000 0.254 82 Q C -0.978 175.081 176.000 0.097 0.000 1.032 82 Q CA -0.383 55.478 55.803 0.097 0.000 0.798 82 Q CB 1.006 29.775 28.738 0.052 0.000 1.210 82 Q HN 0.806 nan 8.270 nan 0.000 0.491 83 V N 3.268 123.273 119.914 0.151 0.000 2.572 83 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 83 V C 0.659 176.803 176.094 0.084 0.000 1.039 83 V CA -0.202 62.161 62.300 0.105 0.000 1.055 83 V CB 0.523 32.419 31.823 0.122 0.000 0.969 83 V HN 0.948 nan 8.190 nan 0.000 0.482 84 A N 8.652 131.503 122.820 0.051 0.000 2.609 84 A HA 0.219 4.539 4.320 -0.000 0.000 0.232 84 A C -1.433 176.181 177.584 0.050 0.000 1.041 84 A CA -0.531 51.531 52.037 0.041 0.000 0.753 84 A CB -0.663 18.354 19.000 0.028 0.000 0.966 84 A HN 0.793 nan 8.150 nan 0.000 0.510 85 P HA -0.002 nan 4.420 nan 0.000 0.269 85 P C 1.174 178.500 177.300 0.043 0.000 1.185 85 P CA 1.483 64.609 63.100 0.043 0.000 0.769 85 P CB 0.304 32.022 31.700 0.030 0.000 0.809 86 G N 1.555 110.382 108.800 0.046 0.000 3.444 86 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.222 86 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.222 86 G C 0.360 175.290 174.900 0.051 0.000 1.358 86 G CA 0.439 45.564 45.100 0.041 0.000 0.880 86 G HN 0.669 nan 8.290 nan 0.000 0.555 87 Q N 1.279 121.109 119.800 0.051 0.000 2.793 87 Q HA 0.452 4.792 4.340 -0.000 0.000 0.220 87 Q C 0.388 176.435 176.000 0.079 0.000 1.123 87 Q CA 1.128 56.961 55.803 0.050 0.000 1.073 87 Q CB 0.150 28.911 28.738 0.038 0.000 1.315 87 Q HN 0.863 nan 8.270 nan 0.000 0.619 88 K N -1.460 118.972 120.400 0.052 0.000 2.653 88 K HA 0.339 4.659 4.320 -0.000 0.000 0.274 88 K C -1.529 175.025 176.600 -0.076 0.000 0.974 88 K CA -0.638 55.693 56.287 0.073 0.000 0.868 88 K CB 0.447 33.043 32.500 0.160 0.000 1.408 88 K HN 0.429 nan 8.250 nan 0.000 0.397 89 I N 3.319 123.667 120.570 -0.369 0.000 2.308 89 I HA 0.022 4.192 4.170 -0.000 0.000 0.293 89 I C 1.026 177.083 176.117 -0.100 0.000 1.078 89 I CA -0.404 60.719 61.300 -0.295 0.000 1.292 89 I CB 0.887 38.513 38.000 -0.624 0.000 1.423 89 I HN 0.673 nan 8.210 nan 0.000 0.493 90 E N 4.519 124.711 120.200 -0.014 0.000 2.160 90 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 90 E C 2.158 178.762 176.600 0.005 0.000 0.991 90 E CA 1.308 57.706 56.400 -0.004 0.000 0.810 90 E CB -0.026 29.671 29.700 -0.004 0.000 0.742 90 E HN 0.819 nan 8.360 nan 0.000 0.466 91 A N 1.118 123.965 122.820 0.045 0.000 1.883 91 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 91 A C 2.068 179.687 177.584 0.059 0.000 1.186 91 A CA 1.189 53.272 52.037 0.076 0.000 0.624 91 A CB -0.590 18.514 19.000 0.173 0.000 0.822 91 A HN 0.244 nan 8.150 nan 0.000 0.444 92 L N -0.361 120.875 121.223 0.023 0.000 2.688 92 L HA 0.138 4.478 4.340 -0.000 0.000 0.234 92 L C 1.011 177.710 176.870 -0.285 0.000 1.192 92 L CA -0.093 54.690 54.840 -0.094 0.000 0.984 92 L CB -0.167 41.813 42.059 -0.132 0.000 1.232 92 L HN 0.236 nan 8.230 nan 0.000 0.465 93 E N 0.578 120.694 120.200 -0.140 0.000 2.479 93 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 93 E C 1.593 178.147 176.600 -0.075 0.000 1.049 93 E CA 0.337 56.651 56.400 -0.143 0.000 0.870 93 E CB 0.863 30.528 29.700 -0.059 0.000 0.944 93 E HN 0.475 nan 8.360 nan 0.000 0.492 94 G N 0.486 109.260 108.800 -0.042 0.000 2.760 94 G HA2 0.414 4.374 3.960 -0.000 0.000 0.214 94 G HA3 0.414 4.374 3.960 -0.000 0.000 0.214 94 G C 0.602 175.497 174.900 -0.009 0.000 1.212 94 G CA 1.057 46.148 45.100 -0.016 0.000 0.858 94 G HN 0.309 nan 8.290 nan 0.000 0.611 95 L N 0.000 121.248 121.223 0.041 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 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