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 2qoz_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.414 32.600 -0.311 0.000 1.302 2 F N 1.501 121.443 119.950 -0.012 0.000 2.145 2 F HA -0.105 4.422 4.527 -0.000 0.000 0.458 2 F C 0.491 176.283 175.800 -0.012 0.000 1.218 2 F CA 1.234 59.236 58.000 0.003 0.000 1.489 2 F CB -1.734 37.291 39.000 0.042 0.000 2.341 2 F HN 0.748 nan 8.300 nan 0.000 0.736 3 T N 2.273 116.930 114.554 0.171 0.000 2.825 3 T HA 0.468 4.818 4.350 -0.000 0.000 0.270 3 T C 0.461 175.204 174.700 0.071 0.000 0.919 3 T CA -0.394 61.754 62.100 0.081 0.000 1.159 3 T CB -0.038 68.860 68.868 0.051 0.000 0.889 3 T HN 0.477 nan 8.240 nan 0.000 0.565 4 I N 5.186 125.782 120.570 0.044 0.000 2.313 4 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 4 I C 0.622 176.727 176.117 -0.019 0.000 1.091 4 I CA -0.903 60.404 61.300 0.012 0.000 1.216 4 I CB 0.080 38.058 38.000 -0.036 0.000 1.434 4 I HN 0.688 nan 8.210 nan 0.000 0.487 5 N N 6.191 124.883 118.700 -0.012 0.000 2.444 5 N HA 0.646 5.386 4.740 -0.000 0.000 0.255 5 N C -0.354 175.137 175.510 -0.032 0.000 1.255 5 N CA -0.349 52.688 53.050 -0.022 0.000 0.933 5 N CB 2.139 40.614 38.487 -0.019 0.000 1.143 5 N HN 0.566 nan 8.380 nan 0.000 0.453 6 A N -0.144 122.658 122.820 -0.030 0.000 2.515 6 A HA 0.579 4.899 4.320 -0.000 0.000 0.292 6 A C -1.750 175.823 177.584 -0.018 0.000 1.065 6 A CA -0.860 51.160 52.037 -0.028 0.000 0.641 6 A CB 1.333 20.324 19.000 -0.015 0.000 1.306 6 A HN 0.915 nan 8.150 nan 0.000 0.441 7 E N -0.199 119.995 120.200 -0.010 0.000 2.431 7 E HA 0.490 4.840 4.350 -0.000 0.000 0.287 7 E C -1.018 175.587 176.600 0.009 0.000 1.032 7 E CA -1.019 55.379 56.400 -0.002 0.000 0.839 7 E CB 0.782 30.478 29.700 -0.008 0.000 1.218 7 E HN 0.898 nan 8.360 nan 0.000 0.424 8 V N 1.524 121.447 119.914 0.015 0.000 3.388 8 V HA -0.026 4.094 4.120 -0.000 0.000 0.301 8 V C 0.901 177.008 176.094 0.021 0.000 1.160 8 V CA 0.325 62.639 62.300 0.023 0.000 1.277 8 V CB 0.086 31.921 31.823 0.020 0.000 1.018 8 V HN 0.659 nan 8.190 nan 0.000 0.504 9 R N 1.275 121.792 120.500 0.028 0.000 2.532 9 R HA 0.285 4.625 4.340 -0.000 0.000 0.295 9 R C 1.030 177.342 176.300 0.021 0.000 0.968 9 R CA -0.658 55.458 56.100 0.026 0.000 0.916 9 R CB 1.360 31.682 30.300 0.036 0.000 1.124 9 R HN 0.836 nan 8.270 nan 0.000 0.463 10 K N 2.114 122.524 120.400 0.016 0.000 1.973 10 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 10 K C 0.124 176.732 176.600 0.014 0.000 1.047 10 K CA 1.660 57.955 56.287 0.013 0.000 0.937 10 K CB 0.249 32.755 32.500 0.011 0.000 0.721 10 K HN 0.613 nan 8.250 nan 0.000 0.440 11 E N -1.427 118.782 120.200 0.014 0.000 3.846 11 E HA 0.145 4.495 4.350 -0.000 0.000 0.262 11 E C -0.365 176.244 176.600 0.014 0.000 0.786 11 E CA -0.665 55.742 56.400 0.012 0.000 1.620 11 E CB 0.619 30.325 29.700 0.009 0.000 1.928 11 E HN 0.286 nan 8.360 nan 0.000 0.410 12 Q N -1.674 118.132 119.800 0.010 0.000 2.771 12 Q HA 0.393 4.733 4.340 -0.000 0.000 0.330 12 Q C 0.356 176.355 176.000 -0.003 0.000 0.715 12 Q CA -0.331 55.476 55.803 0.006 0.000 1.022 12 Q CB -0.643 28.100 28.738 0.008 0.000 1.270 12 Q HN 0.740 nan 8.270 nan 0.000 0.481 13 G N 0.876 109.668 108.800 -0.013 0.000 2.556 13 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.283 13 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.283 13 G C 0.426 175.313 174.900 -0.022 0.000 1.177 13 G CA 0.863 45.952 45.100 -0.019 0.000 0.978 13 G HN 0.801 nan 8.290 nan 0.000 0.554 14 K N 0.017 120.407 120.400 -0.016 0.000 2.225 14 K HA 0.262 4.582 4.320 -0.000 0.000 0.204 14 K C 2.746 179.342 176.600 -0.006 0.000 1.047 14 K CA 1.308 57.586 56.287 -0.014 0.000 0.970 14 K CB -0.603 31.889 32.500 -0.014 0.000 0.939 14 K HN 0.698 nan 8.250 nan 0.000 0.472 15 G N 1.247 110.045 108.800 -0.003 0.000 2.739 15 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.216 15 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.216 15 G C 1.533 176.435 174.900 0.004 0.000 1.298 15 G CA 1.632 46.732 45.100 0.001 0.000 0.804 15 G HN 0.441 nan 8.290 nan 0.000 0.623 16 A N 0.227 123.050 122.820 0.005 0.000 1.873 16 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 16 A C 2.726 180.319 177.584 0.015 0.000 1.193 16 A CA 2.820 54.863 52.037 0.010 0.000 0.629 16 A CB -1.040 17.967 19.000 0.010 0.000 0.826 16 A HN 0.425 nan 8.150 nan 0.000 0.447 17 S N -0.206 115.502 115.700 0.013 0.000 2.380 17 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 17 S C 2.005 176.621 174.600 0.027 0.000 1.050 17 S CA 1.922 60.135 58.200 0.022 0.000 1.100 17 S CB -0.467 62.735 63.200 0.003 0.000 0.984 17 S HN 0.643 nan 8.310 nan 0.000 0.434 18 R N 0.671 121.179 120.500 0.014 0.000 2.127 18 R HA 0.002 4.342 4.340 -0.000 0.000 0.238 18 R C 2.615 178.924 176.300 0.015 0.000 1.134 18 R CA 1.126 57.234 56.100 0.013 0.000 0.975 18 R CB -0.229 30.075 30.300 0.007 0.000 0.865 18 R HN 0.347 nan 8.270 nan 0.000 0.447 19 R N 0.489 120.997 120.500 0.015 0.000 2.073 19 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 19 R C 2.335 178.645 176.300 0.017 0.000 1.120 19 R CA 1.048 57.156 56.100 0.013 0.000 0.967 19 R CB -0.295 30.012 30.300 0.011 0.000 0.862 19 R HN 0.201 nan 8.270 nan 0.000 0.436 20 L N 0.324 121.563 121.223 0.026 0.000 2.012 20 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 20 L C 2.467 179.361 176.870 0.041 0.000 1.073 20 L CA 1.546 56.405 54.840 0.033 0.000 0.748 20 L CB -0.532 41.555 42.059 0.046 0.000 0.891 20 L HN 0.187 nan 8.230 nan 0.000 0.431 21 R N 0.112 120.641 120.500 0.049 0.000 2.193 21 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 21 R C 2.263 178.555 176.300 -0.014 0.000 1.110 21 R CA 1.103 57.221 56.100 0.030 0.000 0.988 21 R CB -0.431 29.880 30.300 0.017 0.000 0.871 21 R HN 0.366 nan 8.270 nan 0.000 0.458 22 A N 0.815 123.633 122.820 -0.003 0.000 2.172 22 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 22 A C 1.674 179.256 177.584 -0.004 0.000 1.154 22 A CA 1.370 53.402 52.037 -0.009 0.000 0.701 22 A CB 0.050 19.050 19.000 -0.001 0.000 0.789 22 A HN 0.313 nan 8.150 nan 0.000 0.465 23 A N -1.330 121.493 122.820 0.006 0.000 2.631 23 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 23 A C 0.626 178.226 177.584 0.027 0.000 1.156 23 A CA 0.392 52.436 52.037 0.013 0.000 0.963 23 A CB -0.297 18.710 19.000 0.011 0.000 1.202 23 A HN 0.438 nan 8.150 nan 0.000 0.523 24 N N -0.049 118.668 118.700 0.028 0.000 1.961 24 N HA -0.247 4.493 4.740 -0.000 0.000 0.215 24 N C -0.068 175.525 175.510 0.139 0.000 0.579 24 N CA 2.209 55.314 53.050 0.092 0.000 4.210 24 N CB -1.406 37.164 38.487 0.138 0.000 0.734 24 N HN 0.629 nan 8.380 nan 0.000 0.239 25 K N 2.147 122.575 120.400 0.046 0.000 2.166 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.258 25 K C -0.325 176.274 176.600 -0.003 0.000 1.207 25 K CA 0.426 56.685 56.287 -0.048 0.000 1.227 25 K CB -1.229 31.248 32.500 -0.038 0.000 0.872 25 K HN 0.386 nan 8.250 nan 0.000 0.426 26 F N 2.034 122.039 119.950 0.091 0.000 2.379 26 F HA 0.522 5.049 4.527 -0.000 0.000 0.332 26 F C -2.166 173.704 175.800 0.116 0.000 1.096 26 F CA -3.724 54.328 58.000 0.087 0.000 1.105 26 F CB 0.097 39.163 39.000 0.109 0.000 1.189 26 F HN 0.248 nan 8.300 nan 0.000 0.515 27 P HA 0.474 nan 4.420 nan 0.000 0.273 27 P C -1.115 176.478 177.300 0.488 0.000 1.250 27 P CA -0.064 63.213 63.100 0.295 0.000 0.793 27 P CB 1.434 33.251 31.700 0.195 0.000 1.011 28 A N 0.004 123.080 122.820 0.426 0.000 2.522 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 28 A C -1.464 176.320 177.584 0.333 0.000 1.001 28 A CA -0.510 51.771 52.037 0.406 0.000 0.642 28 A CB 0.150 19.300 19.000 0.251 0.000 1.326 28 A HN 0.430 nan 8.150 nan 0.000 0.435 29 I N -1.755 118.988 120.570 0.288 0.000 3.042 29 I HA 0.845 5.015 4.170 -0.000 0.000 0.310 29 I C -0.620 175.639 176.117 0.237 0.000 1.117 29 I CA -1.254 60.223 61.300 0.295 0.000 1.003 29 I CB 1.697 39.933 38.000 0.392 0.000 1.228 29 I HN 0.481 nan 8.210 nan 0.000 0.443 30 I N 3.818 124.516 120.570 0.213 0.000 2.583 30 I HA 0.357 4.527 4.170 -0.000 0.000 0.276 30 I C -1.326 174.846 176.117 0.093 0.000 1.089 30 I CA -0.463 60.896 61.300 0.098 0.000 1.103 30 I CB 0.763 38.827 38.000 0.107 0.000 1.209 30 I HN 0.671 nan 8.210 nan 0.000 0.484 31 Y N 3.337 123.692 120.300 0.092 0.000 2.587 31 Y HA 0.998 5.548 4.550 -0.000 0.000 0.337 31 Y C 0.272 176.204 175.900 0.053 0.000 1.065 31 Y CA -1.552 56.586 58.100 0.064 0.000 1.126 31 Y CB 1.765 40.260 38.460 0.058 0.000 1.279 31 Y HN 0.564 nan 8.280 nan 0.000 0.489 32 G N -0.530 108.407 108.800 0.229 0.000 2.435 32 G HA2 0.503 4.463 3.960 -0.000 0.000 0.603 32 G HA3 0.503 4.463 3.960 -0.000 0.000 0.603 32 G C -0.233 174.717 174.900 0.083 0.000 1.496 32 G CA -0.143 45.039 45.100 0.137 0.000 0.896 32 G HN 2.241 nan 8.290 nan 0.000 0.657 33 G N 1.407 110.248 108.800 0.070 0.000 2.596 33 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.258 33 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.258 33 G C 1.128 176.056 174.900 0.046 0.000 1.207 33 G CA 1.219 46.346 45.100 0.046 0.000 0.954 33 G HN 2.078 nan 8.290 nan 0.000 0.551 34 K N 0.659 121.082 120.400 0.039 0.000 2.435 34 K HA 0.407 4.727 4.320 -0.000 0.000 0.199 34 K C 0.576 177.199 176.600 0.038 0.000 1.153 34 K CA 0.499 56.807 56.287 0.034 0.000 0.974 34 K CB 0.519 33.033 32.500 0.024 0.000 0.997 34 K HN 0.574 nan 8.250 nan 0.000 0.547 35 E N 2.039 122.264 120.200 0.042 0.000 2.338 35 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 35 E C -0.472 176.167 176.600 0.065 0.000 1.029 35 E CA -0.588 55.839 56.400 0.045 0.000 0.872 35 E CB 1.203 30.926 29.700 0.039 0.000 1.015 35 E HN 0.332 nan 8.360 nan 0.000 0.417 36 A N 4.323 127.179 122.820 0.060 0.000 2.406 36 A HA 0.241 4.561 4.320 -0.000 0.000 0.243 36 A C -2.061 175.584 177.584 0.103 0.000 1.082 36 A CA -1.120 50.961 52.037 0.073 0.000 0.786 36 A CB -0.402 18.630 19.000 0.053 0.000 1.029 36 A HN 0.398 nan 8.150 nan 0.000 0.495 37 P HA 0.096 nan 4.420 nan 0.000 0.264 37 P C -0.736 176.648 177.300 0.139 0.000 1.179 37 P CA 0.034 63.250 63.100 0.193 0.000 0.763 37 P CB 0.224 32.050 31.700 0.211 0.000 0.806 38 L N 3.597 124.905 121.223 0.143 0.000 2.270 38 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 38 L C -0.042 176.905 176.870 0.127 0.000 1.059 38 L CA -0.673 54.233 54.840 0.110 0.000 0.839 38 L CB -0.381 41.731 42.059 0.089 0.000 1.221 38 L HN 0.366 nan 8.230 nan 0.000 0.431 39 A N 7.447 130.330 122.820 0.105 0.000 2.671 39 A HA 0.519 4.839 4.320 -0.000 0.000 0.306 39 A C 0.106 177.742 177.584 0.088 0.000 1.473 39 A CA -0.320 51.779 52.037 0.104 0.000 1.155 39 A CB -0.954 18.093 19.000 0.077 0.000 1.123 39 A HN 0.683 nan 8.150 nan 0.000 0.545 40 I N -0.794 119.839 120.570 0.105 0.000 3.516 40 I HA 0.844 5.014 4.170 -0.000 0.000 0.297 40 I C -0.447 175.717 176.117 0.078 0.000 1.139 40 I CA -1.120 60.227 61.300 0.077 0.000 1.020 40 I CB 1.453 39.493 38.000 0.067 0.000 1.341 40 I HN 0.650 nan 8.210 nan 0.000 0.490 41 E N 1.404 121.622 120.200 0.030 0.000 2.393 41 E HA 0.762 5.112 4.350 -0.000 0.000 0.273 41 E C -1.748 174.786 176.600 -0.110 0.000 0.918 41 E CA -0.962 55.422 56.400 -0.027 0.000 0.773 41 E CB 2.872 32.554 29.700 -0.029 0.000 1.275 41 E HN 0.675 nan 8.360 nan 0.000 0.451 42 L N 0.252 121.286 121.223 -0.314 0.000 2.371 42 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 42 L C -0.365 176.209 176.870 -0.493 0.000 1.006 42 L CA -1.432 53.188 54.840 -0.366 0.000 0.818 42 L CB 1.739 43.587 42.059 -0.351 0.000 1.354 42 L HN 0.606 nan 8.230 nan 0.000 0.415 43 D N 0.096 120.346 120.400 -0.251 0.000 2.424 43 D HA -0.021 4.619 4.640 -0.000 0.000 0.244 43 D C 0.568 176.823 176.300 -0.074 0.000 1.134 43 D CA 0.410 54.334 54.000 -0.128 0.000 0.881 43 D CB 1.178 41.949 40.800 -0.048 0.000 1.191 43 D HN 0.640 nan 8.370 nan 0.000 0.445 44 H N 3.607 122.684 119.070 0.011 0.000 2.256 44 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 44 H C 1.063 176.497 175.328 0.177 0.000 1.062 44 H CA 2.013 58.246 56.048 0.309 0.000 1.283 44 H CB 0.121 30.068 29.762 0.308 0.000 1.379 44 H HN 0.488 nan 8.280 nan 0.000 0.493 45 D N 0.232 120.684 120.400 0.086 0.000 2.218 45 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 45 D C 1.940 178.198 176.300 -0.070 0.000 1.007 45 D CA 1.484 55.471 54.000 -0.022 0.000 0.879 45 D CB 0.008 40.825 40.800 0.028 0.000 0.918 45 D HN 0.252 nan 8.370 nan 0.000 0.449 46 K N 0.429 120.805 120.400 -0.040 0.000 1.979 46 K HA -0.040 4.280 4.320 -0.000 0.000 0.213 46 K C 2.311 178.851 176.600 -0.100 0.000 1.036 46 K CA 0.286 56.539 56.287 -0.056 0.000 0.954 46 K CB -1.046 31.434 32.500 -0.033 0.000 0.743 46 K HN -0.064 nan 8.250 nan 0.000 0.443 47 V N 1.396 121.277 119.914 -0.054 0.000 2.370 47 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 47 V C 2.324 178.263 176.094 -0.259 0.000 1.068 47 V CA 2.147 64.401 62.300 -0.077 0.000 1.061 47 V CB -0.576 31.393 31.823 0.243 0.000 0.656 47 V HN 0.361 nan 8.190 nan 0.000 0.455 48 M N 0.899 120.362 119.600 -0.228 0.000 2.149 48 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 48 M C 1.754 177.872 176.300 -0.304 0.000 1.064 48 M CA 1.795 56.888 55.300 -0.345 0.000 1.102 48 M CB -0.795 31.500 32.600 -0.509 0.000 1.369 48 M HN 0.368 nan 8.290 nan 0.000 0.408 49 N N -0.759 117.786 118.700 -0.258 0.000 2.333 49 N HA 0.010 4.750 4.740 -0.000 0.000 0.178 49 N C 1.658 176.989 175.510 -0.298 0.000 1.018 49 N CA 1.414 54.336 53.050 -0.215 0.000 0.882 49 N CB -0.254 38.151 38.487 -0.136 0.000 0.984 49 N HN 0.490 nan 8.380 nan 0.000 0.434 50 M N 0.856 120.197 119.600 -0.433 0.000 2.175 50 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 50 M C 1.861 177.608 176.300 -0.923 0.000 1.063 50 M CA 1.345 56.260 55.300 -0.641 0.000 1.119 50 M CB -0.404 31.804 32.600 -0.654 0.000 1.377 50 M HN 0.069 nan 8.290 nan 0.000 0.415 51 Q N 0.686 119.761 119.800 -1.209 0.000 2.500 51 Q HA 0.061 4.401 4.340 -0.000 0.000 0.213 51 Q C 1.515 177.300 176.000 -0.359 0.000 0.974 51 Q CA 1.389 56.504 55.803 -1.147 0.000 0.918 51 Q CB -0.740 27.464 28.738 -0.891 0.000 0.980 51 Q HN 0.423 nan 8.270 nan 0.000 0.505 52 A N 0.328 122.979 122.820 -0.281 0.000 2.206 52 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 52 A C 0.496 178.059 177.584 -0.036 0.000 1.158 52 A CA 0.260 52.238 52.037 -0.098 0.000 0.761 52 A CB 0.089 19.029 19.000 -0.101 0.000 0.801 52 A HN 0.056 nan 8.150 nan 0.000 0.473 53 K N -0.096 120.256 120.400 -0.079 0.000 2.265 53 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 53 K C 1.019 177.673 176.600 0.089 0.000 0.994 53 K CA 0.340 56.643 56.287 0.026 0.000 0.860 53 K CB 1.491 34.029 32.500 0.062 0.000 1.099 53 K HN 0.116 nan 8.250 nan 0.000 0.448 54 A N 3.619 126.532 122.820 0.155 0.000 2.023 54 A HA -0.273 4.047 4.320 -0.000 0.000 0.223 54 A C 1.579 179.289 177.584 0.210 0.000 1.180 54 A CA 1.957 54.127 52.037 0.221 0.000 0.659 54 A CB -0.286 18.812 19.000 0.164 0.000 0.817 54 A HN 0.750 nan 8.150 nan 0.000 0.466 55 E N -1.047 119.275 120.200 0.202 0.000 2.130 55 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 55 E C 1.527 178.254 176.600 0.211 0.000 0.998 55 E CA 1.217 57.772 56.400 0.257 0.000 0.806 55 E CB -0.616 29.349 29.700 0.441 0.000 0.738 55 E HN 0.696 nan 8.360 nan 0.000 0.459 56 F N -0.199 119.650 119.950 -0.168 0.000 2.154 56 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 56 F C 1.308 176.886 175.800 -0.371 0.000 1.087 56 F CA 1.516 59.241 58.000 -0.458 0.000 1.274 56 F CB -0.114 38.374 39.000 -0.854 0.000 1.009 56 F HN 0.100 nan 8.300 nan 0.000 0.485 57 Y N -2.052 118.313 120.300 0.108 0.000 2.458 57 Y HA 0.185 4.735 4.550 -0.000 0.000 0.256 57 Y C 2.014 177.927 175.900 0.021 0.000 1.159 57 Y CA 0.170 58.286 58.100 0.027 0.000 1.261 57 Y CB -0.047 38.461 38.460 0.080 0.000 1.119 57 Y HN -0.088 nan 8.280 nan 0.000 0.524 58 S N -1.039 114.748 115.700 0.145 0.000 2.583 58 S HA -0.004 4.466 4.470 -0.000 0.000 0.203 58 S C 0.695 175.334 174.600 0.065 0.000 0.952 58 S CA -0.144 58.121 58.200 0.108 0.000 0.887 58 S CB 0.199 63.469 63.200 0.117 0.000 0.857 58 S HN 0.261 nan 8.310 nan 0.000 0.611 59 E N 2.086 122.330 120.200 0.074 0.000 2.312 59 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 59 E C -0.032 176.582 176.600 0.023 0.000 1.122 59 E CA -0.252 56.176 56.400 0.046 0.000 0.922 59 E CB 0.992 30.721 29.700 0.048 0.000 1.109 59 E HN 0.032 nan 8.360 nan 0.000 0.442 60 V N 1.498 121.409 119.914 -0.004 0.000 3.843 60 V HA 0.100 4.220 4.120 -0.000 0.000 0.289 60 V C 0.890 176.976 176.094 -0.014 0.000 1.065 60 V CA 0.261 62.540 62.300 -0.035 0.000 1.079 60 V CB -0.307 31.490 31.823 -0.043 0.000 1.192 60 V HN 0.592 nan 8.190 nan 0.000 0.464 61 L N -0.880 120.305 121.223 -0.064 0.000 2.332 61 L HA 0.798 5.138 4.340 -0.000 0.000 0.242 61 L C -0.594 176.233 176.870 -0.072 0.000 1.127 61 L CA -0.647 54.174 54.840 -0.032 0.000 0.948 61 L CB 2.129 44.078 42.059 -0.184 0.000 1.553 61 L HN 0.718 nan 8.230 nan 0.000 0.419 62 T N -1.280 113.237 114.554 -0.061 0.000 3.160 62 T HA 0.639 4.989 4.350 -0.000 0.000 0.344 62 T C -0.793 173.852 174.700 -0.091 0.000 0.981 62 T CA -0.360 61.697 62.100 -0.073 0.000 1.170 62 T CB 0.129 68.976 68.868 -0.035 0.000 1.016 62 T HN 0.236 nan 8.240 nan 0.000 0.492 63 I N 1.911 122.388 120.570 -0.155 0.000 2.764 63 I HA 0.440 4.609 4.170 -0.000 0.000 0.294 63 I C 0.406 176.473 176.117 -0.084 0.000 1.045 63 I CA -0.906 60.304 61.300 -0.151 0.000 1.340 63 I CB 1.351 39.212 38.000 -0.232 0.000 1.436 63 I HN 0.435 nan 8.210 nan 0.000 0.567 64 V N 5.531 125.410 119.914 -0.059 0.000 2.233 64 V HA 0.250 4.370 4.120 -0.000 0.000 0.261 64 V C -0.023 176.053 176.094 -0.029 0.000 1.076 64 V CA -0.625 61.653 62.300 -0.037 0.000 1.001 64 V CB 0.296 32.104 31.823 -0.026 0.000 1.206 64 V HN 0.550 nan 8.190 nan 0.000 0.468 65 V N -0.560 119.338 119.914 -0.028 0.000 2.863 65 V HA 0.671 4.790 4.120 -0.000 0.000 0.307 65 V C 0.944 177.033 176.094 -0.008 0.000 1.061 65 V CA 0.110 62.403 62.300 -0.013 0.000 1.024 65 V CB 1.469 33.288 31.823 -0.006 0.000 1.049 65 V HN 0.640 nan 8.190 nan 0.000 0.471 66 D N 3.297 123.697 120.400 -0.001 0.000 4.528 66 D HA -0.247 4.393 4.640 -0.000 0.000 0.253 66 D C 1.194 177.492 176.300 -0.003 0.000 0.519 66 D CA 3.340 57.340 54.000 0.000 0.000 1.128 66 D CB -1.528 39.274 40.800 0.003 0.000 0.662 66 D HN 1.394 nan 8.370 nan 0.000 0.364 67 G N -0.607 108.190 108.800 -0.005 0.000 3.155 67 G HA2 0.291 4.251 3.960 -0.000 0.000 0.193 67 G HA3 0.291 4.251 3.960 -0.000 0.000 0.193 67 G C 0.380 175.275 174.900 -0.009 0.000 1.215 67 G CA 0.513 45.609 45.100 -0.007 0.000 0.917 67 G HN 0.515 nan 8.290 nan 0.000 0.756 68 K N 0.128 120.522 120.400 -0.011 0.000 2.512 68 K HA 0.640 4.960 4.320 -0.000 0.000 0.272 68 K C -0.107 176.481 176.600 -0.020 0.000 1.033 68 K CA -0.782 55.496 56.287 -0.014 0.000 1.096 68 K CB 0.662 33.155 32.500 -0.012 0.000 1.498 68 K HN 0.136 nan 8.250 nan 0.000 0.629 69 E N 0.557 120.742 120.200 -0.024 0.000 2.412 69 E HA 0.273 4.623 4.350 -0.000 0.000 0.255 69 E C 0.277 176.853 176.600 -0.040 0.000 0.933 69 E CA -0.637 55.741 56.400 -0.035 0.000 0.823 69 E CB 1.017 30.696 29.700 -0.036 0.000 1.352 69 E HN 0.569 nan 8.360 nan 0.000 0.406 70 I N -3.645 116.891 120.570 -0.056 0.000 4.787 70 I HA 0.248 4.418 4.170 -0.000 0.000 0.309 70 I C -0.454 175.619 176.117 -0.073 0.000 1.169 70 I CA -0.172 61.093 61.300 -0.060 0.000 1.360 70 I CB -0.856 37.103 38.000 -0.067 0.000 1.591 70 I HN 0.524 nan 8.210 nan 0.000 0.480 71 K N 3.276 123.618 120.400 -0.096 0.000 5.728 71 K HA -0.074 4.246 4.320 -0.000 0.000 0.427 71 K C -0.320 176.217 176.600 -0.106 0.000 1.056 71 K CA 0.788 57.015 56.287 -0.099 0.000 1.274 71 K CB -1.165 31.294 32.500 -0.067 0.000 1.831 71 K HN 0.563 nan 8.250 nan 0.000 0.384 72 V N -1.299 118.521 119.914 -0.157 0.000 3.074 72 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 72 V C 0.339 176.352 176.094 -0.135 0.000 1.117 72 V CA -1.228 60.993 62.300 -0.132 0.000 1.014 72 V CB 2.091 33.837 31.823 -0.128 0.000 1.057 72 V HN 0.425 nan 8.190 nan 0.000 0.438 73 K N 1.158 121.512 120.400 -0.076 0.000 2.118 73 K HA 0.726 5.046 4.320 -0.000 0.000 0.240 73 K C -0.101 176.506 176.600 0.011 0.000 1.035 73 K CA 0.061 56.315 56.287 -0.056 0.000 0.899 73 K CB 1.232 33.712 32.500 -0.034 0.000 1.085 73 K HN 1.090 nan 8.250 nan 0.000 0.498 74 A N 2.255 125.065 122.820 -0.017 0.000 2.316 74 A HA 0.128 4.448 4.320 -0.000 0.000 0.324 74 A C 0.386 177.985 177.584 0.024 0.000 1.375 74 A CA -0.602 51.450 52.037 0.025 0.000 0.882 74 A CB 0.878 19.738 19.000 -0.233 0.000 1.152 74 A HN 0.639 nan 8.150 nan 0.000 0.512 75 Q N 0.908 120.698 119.800 -0.017 0.000 1.615 75 Q HA -0.064 4.276 4.340 -0.000 0.000 0.457 75 Q C 0.077 176.081 176.000 0.008 0.000 0.949 75 Q CA 1.513 57.312 55.803 -0.005 0.000 0.901 75 Q CB -0.089 28.641 28.738 -0.013 0.000 0.929 75 Q HN 0.899 nan 8.270 nan 0.000 0.395 76 D N -1.000 119.384 120.400 -0.026 0.000 2.340 76 D HA 0.441 5.081 4.640 -0.000 0.000 0.243 76 D C -1.543 174.716 176.300 -0.069 0.000 0.988 76 D CA -0.606 53.375 54.000 -0.033 0.000 0.959 76 D CB 1.857 42.647 40.800 -0.018 0.000 1.226 76 D HN 0.022 nan 8.370 nan 0.000 0.509 77 V N 1.623 121.508 119.914 -0.050 0.000 2.709 77 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 77 V C -1.645 174.411 176.094 -0.062 0.000 1.062 77 V CA -0.436 61.834 62.300 -0.050 0.000 0.901 77 V CB 1.782 33.658 31.823 0.089 0.000 1.003 77 V HN 0.622 nan 8.190 nan 0.000 0.425 78 Q N 6.465 126.221 119.800 -0.073 0.000 2.333 78 Q HA 0.584 4.924 4.340 -0.000 0.000 0.265 78 Q C -0.908 175.049 176.000 -0.071 0.000 0.989 78 Q CA -0.622 55.156 55.803 -0.043 0.000 0.842 78 Q CB 2.295 31.047 28.738 0.023 0.000 1.262 78 Q HN 0.786 nan 8.270 nan 0.000 0.451 79 R N 0.125 120.588 120.500 -0.062 0.000 2.873 79 R HA 0.480 4.820 4.340 -0.000 0.000 0.264 79 R C -0.479 175.796 176.300 -0.042 0.000 1.026 79 R CA -1.099 54.969 56.100 -0.054 0.000 1.002 79 R CB 1.042 31.318 30.300 -0.039 0.000 1.174 79 R HN 0.553 nan 8.270 nan 0.000 0.488 80 H N 1.167 120.162 119.070 -0.124 0.000 2.948 80 H HA 0.017 4.573 4.556 -0.000 0.000 0.351 80 H C -1.530 173.708 175.328 -0.151 0.000 1.079 80 H CA -0.522 55.420 56.048 -0.176 0.000 1.407 80 H CB 0.956 30.557 29.762 -0.269 0.000 1.373 80 H HN 0.372 nan 8.280 nan 0.000 0.605 81 P HA -0.162 nan 4.420 nan 0.000 0.218 81 P C -0.338 177.073 177.300 0.184 0.000 1.146 81 P CA 1.927 64.972 63.100 -0.091 0.000 0.813 81 P CB 0.097 31.735 31.700 -0.103 0.000 0.778 82 Y N -5.114 115.372 120.300 0.311 0.000 2.472 82 Y HA 0.429 4.979 4.550 -0.000 0.000 0.283 82 Y C 0.149 176.134 175.900 0.141 0.000 1.038 82 Y CA -0.748 57.469 58.100 0.194 0.000 1.126 82 Y CB -0.184 38.358 38.460 0.137 0.000 1.374 82 Y HN -0.384 nan 8.280 nan 0.000 0.576 83 K N 3.848 124.107 120.400 -0.235 0.000 2.276 83 K HA 0.300 4.620 4.320 -0.000 0.000 0.285 83 K C -2.734 173.791 176.600 -0.124 0.000 1.062 83 K CA -1.873 54.202 56.287 -0.354 0.000 0.918 83 K CB 0.710 32.629 32.500 -0.967 0.000 1.055 83 K HN -0.059 nan 8.250 nan 0.000 0.477 84 P HA -0.097 nan 4.420 nan 0.000 0.257 84 P C -1.367 175.943 177.300 0.017 0.000 1.269 84 P CA 0.483 63.580 63.100 -0.005 0.000 1.122 84 P CB -0.114 31.587 31.700 0.002 0.000 1.285 85 K N 1.090 121.511 120.400 0.034 0.000 2.818 85 K HA 0.341 4.661 4.320 -0.000 0.000 0.287 85 K C -1.312 175.334 176.600 0.075 0.000 1.061 85 K CA -1.010 55.363 56.287 0.144 0.000 0.858 85 K CB 0.400 33.053 32.500 0.256 0.000 1.456 85 K HN -0.047 nan 8.250 nan 0.000 0.364 86 L N 0.564 121.853 121.223 0.110 0.000 2.567 86 L HA 0.364 4.704 4.340 -0.000 0.000 0.238 86 L C 0.745 177.435 176.870 -0.301 0.000 1.168 86 L CA -0.410 54.307 54.840 -0.205 0.000 0.817 86 L CB 0.673 42.411 42.059 -0.535 0.000 1.409 86 L HN 0.872 nan 8.230 nan 0.000 0.502 87 Q N -1.766 117.798 119.800 -0.394 0.000 2.288 87 Q HA 0.111 4.451 4.340 -0.000 0.000 0.213 87 Q C -0.897 175.104 176.000 0.001 0.000 0.724 87 Q CA -0.168 55.524 55.803 -0.184 0.000 0.902 87 Q CB 1.329 30.035 28.738 -0.053 0.000 1.286 87 Q HN 0.630 nan 8.270 nan 0.000 0.458 88 H N 0.103 119.084 119.070 -0.150 0.000 3.222 88 H HA 0.382 4.938 4.556 -0.000 0.000 0.315 88 H C -1.845 173.457 175.328 -0.044 0.000 1.116 88 H CA -0.772 55.284 56.048 0.014 0.000 1.511 88 H CB 0.369 30.153 29.762 0.036 0.000 2.059 88 H HN 0.061 nan 8.280 nan 0.000 0.420 89 I N 2.153 122.437 120.570 -0.475 0.000 2.676 89 I HA 0.425 4.595 4.170 -0.000 0.000 0.309 89 I C -0.310 175.295 176.117 -0.854 0.000 0.990 89 I CA -0.655 60.288 61.300 -0.594 0.000 1.168 89 I CB 1.478 39.154 38.000 -0.542 0.000 1.343 89 I HN 0.497 nan 8.210 nan 0.000 0.482 90 D N 3.869 123.897 120.400 -0.619 0.000 2.427 90 D HA 0.439 5.079 4.640 -0.000 0.000 0.226 90 D C -1.086 174.963 176.300 -0.418 0.000 1.076 90 D CA 0.091 53.859 54.000 -0.387 0.000 0.849 90 D CB 0.526 41.283 40.800 -0.072 0.000 1.052 90 D HN 0.266 nan 8.370 nan 0.000 0.515 91 F N 1.467 121.296 119.950 -0.202 0.000 2.408 91 F HA 0.495 5.022 4.527 -0.000 0.000 0.344 91 F C 0.228 175.762 175.800 -0.444 0.000 1.112 91 F CA -1.020 56.831 58.000 -0.248 0.000 1.096 91 F CB 1.297 40.208 39.000 -0.148 0.000 1.129 91 F HN -0.038 nan 8.300 nan 0.000 0.486 92 V N 4.055 123.863 119.914 -0.176 0.000 2.444 92 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 92 V C 0.040 176.059 176.094 -0.125 0.000 1.022 92 V CA -1.240 60.880 62.300 -0.300 0.000 0.850 92 V CB 1.583 33.240 31.823 -0.276 0.000 0.992 92 V HN 0.663 nan 8.190 nan 0.000 0.426 93 R N 3.253 123.696 120.500 -0.096 0.000 2.638 93 R HA 0.116 4.456 4.340 -0.000 0.000 0.351 93 R C 0.872 177.147 176.300 -0.042 0.000 0.871 93 R CA 0.340 56.408 56.100 -0.054 0.000 1.091 93 R CB 0.033 30.319 30.300 -0.024 0.000 0.900 93 R HN 0.891 nan 8.270 nan 0.000 0.405 94 A N 0.000 122.792 122.820 -0.047 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 94 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486