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 2chb_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.312 nan 4.420 nan 0.000 0.269 2 P C -0.115 177.187 177.300 0.003 0.000 1.209 2 P CA -0.262 62.840 63.100 0.002 0.000 0.776 2 P CB 0.816 32.522 31.700 0.010 0.000 0.876 3 Q N 0.843 120.642 119.800 -0.002 0.000 2.319 3 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 3 Q C 0.316 176.314 176.000 -0.003 0.000 0.896 3 Q CA 0.263 56.065 55.803 -0.002 0.000 0.942 3 Q CB 0.285 29.021 28.738 -0.004 0.000 1.083 3 Q HN 0.635 nan 8.270 nan 0.000 0.510 4 N N -1.587 117.110 118.700 -0.005 0.000 3.020 4 N HA 0.043 4.783 4.740 -0.000 0.000 0.248 4 N C 0.001 175.504 175.510 -0.012 0.000 1.480 4 N CA -0.632 52.413 53.050 -0.009 0.000 0.874 4 N CB 0.141 38.621 38.487 -0.012 0.000 1.433 4 N HN -0.071 nan 8.380 nan 0.000 0.530 5 I N 0.099 120.657 120.570 -0.021 0.000 2.286 5 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 5 I C 1.854 177.949 176.117 -0.037 0.000 1.115 5 I CA 2.251 63.531 61.300 -0.032 0.000 1.392 5 I CB -0.130 37.843 38.000 -0.045 0.000 1.065 5 I HN 0.822 nan 8.210 nan 0.000 0.418 6 T N -2.054 112.480 114.554 -0.034 0.000 2.737 6 T HA -0.178 4.171 4.350 -0.000 0.000 0.265 6 T C 1.598 176.283 174.700 -0.024 0.000 1.038 6 T CA 1.427 63.505 62.100 -0.036 0.000 1.144 6 T CB -0.551 68.297 68.868 -0.034 0.000 0.866 6 T HN 0.267 nan 8.240 nan 0.000 0.434 7 D N 1.331 121.721 120.400 -0.017 0.000 2.097 7 D HA -0.023 4.617 4.640 -0.000 0.000 0.195 7 D C 2.100 178.400 176.300 -0.001 0.000 0.989 7 D CA 0.810 54.803 54.000 -0.012 0.000 0.827 7 D CB -0.583 40.211 40.800 -0.011 0.000 0.966 7 D HN 0.331 nan 8.370 nan 0.000 0.456 8 L N 0.186 121.417 121.223 0.014 0.000 2.012 8 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 8 L C 2.514 179.453 176.870 0.115 0.000 1.073 8 L CA 1.379 56.256 54.840 0.063 0.000 0.748 8 L CB -0.228 41.862 42.059 0.051 0.000 0.891 8 L HN 0.116 nan 8.230 nan 0.000 0.431 9 c N -0.176 118.443 118.600 0.031 0.000 2.422 9 c HA -0.089 4.481 4.570 -0.000 0.000 0.279 9 c C 2.944 177.065 174.090 0.052 0.000 1.305 9 c CA 0.738 57.070 56.329 0.005 0.000 1.757 9 c CB -1.116 41.346 42.510 -0.080 0.000 1.962 9 c HN 0.676 nan 8.230 nan 0.000 0.499 10 A N -0.459 122.371 122.820 0.016 0.000 2.216 10 A HA -0.076 4.243 4.320 -0.000 0.000 0.214 10 A C 1.842 179.395 177.584 -0.051 0.000 1.160 10 A CA 1.055 53.088 52.037 -0.007 0.000 0.725 10 A CB -0.511 18.478 19.000 -0.019 0.000 0.784 10 A HN 0.796 nan 8.150 nan 0.000 0.472 11 E N -1.544 118.603 120.200 -0.089 0.000 2.476 11 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 11 E C -1.057 175.121 176.600 -0.703 0.000 1.064 11 E CA 0.037 56.219 56.400 -0.364 0.000 0.866 11 E CB 0.087 29.522 29.700 -0.442 0.000 0.952 11 E HN 0.753 nan 8.360 nan 0.000 0.492 12 Y N -0.973 119.265 120.300 -0.103 0.000 2.545 12 Y HA 0.316 4.866 4.550 -0.000 0.000 0.348 12 Y C 0.004 175.874 175.900 -0.050 0.000 1.002 12 Y CA -1.046 57.005 58.100 -0.081 0.000 1.039 12 Y CB 1.109 39.600 38.460 0.052 0.000 1.271 12 Y HN -0.080 nan 8.280 nan 0.000 0.467 13 H N 0.609 119.832 119.070 0.254 0.000 2.505 13 H HA 0.273 4.829 4.556 -0.001 0.000 0.355 13 H C -0.227 175.239 175.328 0.229 0.000 1.179 13 H CA -0.249 55.903 56.048 0.173 0.000 1.343 13 H CB 0.440 30.277 29.762 0.126 0.000 1.501 13 H HN 0.715 nan 8.280 nan 0.000 0.569 14 N N 0.215 119.090 118.700 0.291 0.000 2.754 14 N HA -0.178 4.561 4.740 -0.000 0.000 0.248 14 N C -0.862 174.755 175.510 0.179 0.000 1.093 14 N CA 0.431 53.614 53.050 0.222 0.000 0.699 14 N CB -0.926 37.721 38.487 0.266 0.000 1.016 14 N HN 0.681 nan 8.380 nan 0.000 0.552 15 T N -1.759 112.837 114.554 0.071 0.000 2.924 15 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 15 T C -0.607 174.053 174.700 -0.066 0.000 1.045 15 T CA -0.842 61.204 62.100 -0.090 0.000 1.015 15 T CB 2.825 71.557 68.868 -0.227 0.000 1.103 15 T HN 0.272 nan 8.240 nan 0.000 0.496 16 Q N 0.981 120.722 119.800 -0.098 0.000 2.391 16 Q HA 0.562 4.902 4.340 -0.000 0.000 0.279 16 Q C -1.647 174.258 176.000 -0.158 0.000 1.028 16 Q CA -1.211 54.524 55.803 -0.113 0.000 0.836 16 Q CB 1.658 30.332 28.738 -0.106 0.000 1.414 16 Q HN 0.554 nan 8.270 nan 0.000 0.397 17 I N 2.370 122.820 120.570 -0.199 0.000 2.353 17 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 17 I C -0.357 175.583 176.117 -0.294 0.000 0.992 17 I CA -0.359 60.832 61.300 -0.181 0.000 1.268 17 I CB 0.950 38.875 38.000 -0.124 0.000 1.387 17 I HN 0.652 nan 8.210 nan 0.000 0.478 18 H N 4.281 123.313 119.070 -0.063 0.000 2.589 18 H HA 0.293 4.849 4.556 -0.000 0.000 0.335 18 H C -0.491 174.770 175.328 -0.110 0.000 1.019 18 H CA -0.375 55.642 56.048 -0.052 0.000 1.213 18 H CB 1.815 31.571 29.762 -0.010 0.000 1.472 18 H HN 0.398 nan 8.280 nan 0.000 0.508 19 T N 5.782 120.341 114.554 0.009 0.000 2.727 19 T HA 0.114 4.464 4.350 -0.000 0.000 0.298 19 T C 1.490 176.146 174.700 -0.074 0.000 0.942 19 T CA -0.538 61.537 62.100 -0.042 0.000 0.997 19 T CB 0.615 69.463 68.868 -0.033 0.000 0.917 19 T HN 0.307 nan 8.240 nan 0.000 0.487 20 L N 2.379 123.509 121.223 -0.154 0.000 2.269 20 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 20 L C 1.194 177.991 176.870 -0.122 0.000 1.069 20 L CA 0.639 55.332 54.840 -0.246 0.000 0.804 20 L CB -1.072 40.612 42.059 -0.626 0.000 0.987 20 L HN 0.642 nan 8.230 nan 0.000 0.468 21 N N 1.958 120.618 118.700 -0.068 0.000 2.714 21 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 21 N C -0.371 175.157 175.510 0.030 0.000 1.014 21 N CA 1.067 54.112 53.050 -0.008 0.000 0.735 21 N CB -0.774 37.708 38.487 -0.008 0.000 0.924 21 N HN 0.489 nan 8.380 nan 0.000 0.540 22 D N -0.791 119.655 120.400 0.077 0.000 2.623 22 D HA 0.368 5.008 4.640 -0.000 0.000 0.241 22 D C -0.842 175.659 176.300 0.334 0.000 1.241 22 D CA -0.684 53.423 54.000 0.178 0.000 0.788 22 D CB 0.943 41.860 40.800 0.196 0.000 1.413 22 D HN 0.066 nan 8.370 nan 0.000 0.429 23 K N 0.884 121.460 120.400 0.294 0.000 2.098 23 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 23 K C 0.041 176.801 176.600 0.266 0.000 0.999 23 K CA -0.422 56.024 56.287 0.265 0.000 0.924 23 K CB 0.271 32.845 32.500 0.124 0.000 1.028 23 K HN 0.405 nan 8.250 nan 0.000 0.466 24 I N 2.509 123.124 120.570 0.075 0.000 2.683 24 I HA -0.055 4.115 4.170 -0.000 0.000 0.286 24 I C 0.626 176.790 176.117 0.079 0.000 1.175 24 I CA 0.079 61.234 61.300 -0.242 0.000 1.429 24 I CB 0.128 38.110 38.000 -0.030 0.000 1.371 24 I HN 0.625 nan 8.210 nan 0.000 0.569 25 F N 5.305 125.161 119.950 -0.157 0.000 2.219 25 F HA 0.011 4.538 4.527 -0.000 0.000 0.294 25 F C 1.258 177.111 175.800 0.089 0.000 1.086 25 F CA 0.543 58.562 58.000 0.033 0.000 1.330 25 F CB 0.274 39.279 39.000 0.007 0.000 1.047 25 F HN 0.535 nan 8.300 nan 0.000 0.495 26 S N -1.398 114.163 115.700 -0.231 0.000 2.541 26 S HA 0.429 4.898 4.470 -0.000 0.000 0.271 26 S C -1.600 172.720 174.600 -0.467 0.000 1.133 26 S CA -0.610 57.319 58.200 -0.452 0.000 0.876 26 S CB 1.630 64.640 63.200 -0.315 0.000 1.105 26 S HN 0.213 nan 8.310 nan 0.000 0.470 27 Y N 1.189 120.998 120.300 -0.819 0.000 2.361 27 Y HA 0.662 5.211 4.550 -0.001 0.000 0.337 27 Y C -0.915 174.776 175.900 -0.347 0.000 0.965 27 Y CA -0.150 57.599 58.100 -0.584 0.000 1.091 27 Y CB 2.195 40.190 38.460 -0.775 0.000 1.182 27 Y HN 0.870 nan 8.280 nan 0.000 0.450 28 T N 6.242 120.335 114.554 -0.769 0.000 2.848 28 T HA 0.344 4.694 4.350 -0.000 0.000 0.285 28 T C -1.453 172.838 174.700 -0.681 0.000 0.995 28 T CA -0.777 61.005 62.100 -0.529 0.000 0.970 28 T CB 1.464 70.153 68.868 -0.297 0.000 0.976 28 T HN 0.686 nan 8.240 nan 0.000 0.441 29 E N 1.369 121.330 120.200 -0.398 0.000 2.272 29 E HA 0.592 4.941 4.350 -0.000 0.000 0.269 29 E C -1.408 175.123 176.600 -0.113 0.000 0.877 29 E CA -0.576 55.674 56.400 -0.250 0.000 0.755 29 E CB 1.687 31.351 29.700 -0.060 0.000 1.192 29 E HN 0.534 nan 8.360 nan 0.000 0.422 30 S N 3.199 118.850 115.700 -0.082 0.000 2.538 30 S HA 0.339 4.809 4.470 -0.000 0.000 0.288 30 S C -0.065 174.519 174.600 -0.027 0.000 1.108 30 S CA -0.678 57.492 58.200 -0.050 0.000 0.971 30 S CB 0.902 64.069 63.200 -0.054 0.000 1.041 30 S HN 0.536 nan 8.310 nan 0.000 0.483 31 L N 3.154 124.366 121.223 -0.017 0.000 2.693 31 L HA 0.719 5.059 4.340 -0.000 0.000 0.235 31 L C 0.866 177.730 176.870 -0.010 0.000 1.127 31 L CA -0.079 54.756 54.840 -0.009 0.000 0.914 31 L CB -0.544 41.513 42.059 -0.003 0.000 1.193 31 L HN 0.583 nan 8.230 nan 0.000 0.502 32 A N 1.351 124.163 122.820 -0.014 0.000 2.546 32 A HA 0.452 4.771 4.320 -0.000 0.000 0.243 32 A C 1.118 178.697 177.584 -0.010 0.000 1.063 32 A CA 0.313 52.343 52.037 -0.012 0.000 0.757 32 A CB -0.667 18.324 19.000 -0.015 0.000 0.991 32 A HN 0.496 nan 8.150 nan 0.000 0.503 33 G N 1.572 110.367 108.800 -0.007 0.000 2.109 33 G HA2 0.269 4.228 3.960 -0.000 0.000 0.249 33 G HA3 0.269 4.228 3.960 -0.000 0.000 0.249 33 G C 0.647 175.544 174.900 -0.005 0.000 1.126 33 G CA 0.617 45.714 45.100 -0.005 0.000 0.923 33 G HN 1.074 nan 8.290 nan 0.000 0.439 34 K N 0.106 120.504 120.400 -0.003 0.000 3.500 34 K HA -0.209 4.111 4.320 -0.000 0.000 0.313 34 K C 1.164 177.763 176.600 -0.002 0.000 1.338 34 K CA 1.625 57.911 56.287 -0.001 0.000 0.963 34 K CB -0.589 31.911 32.500 -0.001 0.000 1.267 34 K HN 0.538 nan 8.250 nan 0.000 0.448 35 R N 1.078 121.575 120.500 -0.006 0.000 2.711 35 R HA 0.100 4.440 4.340 -0.000 0.000 0.350 35 R C -1.349 174.942 176.300 -0.015 0.000 1.146 35 R CA -0.188 55.906 56.100 -0.010 0.000 1.190 35 R CB 0.583 30.875 30.300 -0.014 0.000 1.312 35 R HN 0.065 nan 8.270 nan 0.000 0.635 36 E N 2.302 122.495 120.200 -0.011 0.000 1.924 36 E HA 0.181 4.530 4.350 -0.000 0.000 0.261 36 E C 0.004 176.595 176.600 -0.015 0.000 1.088 36 E CA 0.026 56.418 56.400 -0.013 0.000 0.909 36 E CB 0.551 30.246 29.700 -0.008 0.000 1.112 36 E HN 0.340 nan 8.360 nan 0.000 0.425 37 M N -0.813 118.771 119.600 -0.027 0.000 2.843 37 M HA 0.886 5.366 4.480 -0.000 0.000 0.273 37 M C -1.428 174.829 176.300 -0.072 0.000 1.286 37 M CA -1.361 53.922 55.300 -0.029 0.000 0.807 37 M CB 1.769 34.359 32.600 -0.017 0.000 1.684 37 M HN 0.128 nan 8.290 nan 0.000 0.458 38 A N 1.132 123.903 122.820 -0.082 0.000 2.414 38 A HA 0.910 5.230 4.320 -0.000 0.000 0.306 38 A C -1.384 176.107 177.584 -0.155 0.000 1.054 38 A CA -0.738 51.178 52.037 -0.202 0.000 0.724 38 A CB 1.509 20.411 19.000 -0.162 0.000 1.267 38 A HN 0.814 nan 8.150 nan 0.000 0.418 39 I N 2.552 122.974 120.570 -0.247 0.000 2.533 39 I HA 0.500 4.669 4.170 -0.000 0.000 0.290 39 I C -0.606 175.414 176.117 -0.162 0.000 1.056 39 I CA -0.594 60.629 61.300 -0.129 0.000 1.057 39 I CB 1.975 39.906 38.000 -0.114 0.000 1.240 39 I HN 0.740 nan 8.210 nan 0.000 0.423 40 I N 2.454 123.011 120.570 -0.021 0.000 2.740 40 I HA 0.852 5.022 4.170 -0.000 0.000 0.303 40 I C -0.372 175.756 176.117 0.019 0.000 1.044 40 I CA -0.331 60.952 61.300 -0.029 0.000 1.064 40 I CB 2.402 40.425 38.000 0.039 0.000 1.249 40 I HN 0.593 nan 8.210 nan 0.000 0.433 41 T N 0.584 115.096 114.554 -0.069 0.000 2.896 41 T HA 0.700 5.050 4.350 -0.000 0.000 0.297 41 T C -0.992 173.645 174.700 -0.105 0.000 1.108 41 T CA -0.540 61.574 62.100 0.023 0.000 1.004 41 T CB 1.691 70.606 68.868 0.077 0.000 1.159 41 T HN 0.472 nan 8.240 nan 0.000 0.499 42 F N 0.868 120.944 119.950 0.210 0.000 2.575 42 F HA 0.500 5.026 4.527 -0.000 0.000 0.330 42 F C 1.841 177.681 175.800 0.065 0.000 1.056 42 F CA -1.313 56.813 58.000 0.210 0.000 0.964 42 F CB 2.093 41.195 39.000 0.170 0.000 1.258 42 F HN 0.818 nan 8.300 nan 0.000 0.484 43 K N 0.173 120.638 120.400 0.108 0.000 2.218 43 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 43 K C 0.790 177.310 176.600 -0.134 0.000 1.046 43 K CA 2.041 58.154 56.287 -0.290 0.000 0.933 43 K CB -0.615 31.685 32.500 -0.333 0.000 0.728 43 K HN 0.770 nan 8.250 nan 0.000 0.454 44 N N 0.358 119.069 118.700 0.018 0.000 2.515 44 N HA -0.037 4.702 4.740 -0.000 0.000 0.191 44 N C 0.946 176.448 175.510 -0.013 0.000 1.182 44 N CA 0.725 53.774 53.050 -0.002 0.000 0.879 44 N CB 0.336 38.834 38.487 0.019 0.000 0.984 44 N HN 0.485 nan 8.380 nan 0.000 0.453 45 G N -0.042 108.754 108.800 -0.007 0.000 2.217 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 45 G C 0.262 175.133 174.900 -0.048 0.000 0.990 45 G CA 0.089 45.171 45.100 -0.029 0.000 0.627 45 G HN 0.785 nan 8.290 nan 0.000 0.522 46 A N 0.470 123.287 122.820 -0.005 0.000 2.548 46 A HA 0.552 4.872 4.320 -0.000 0.000 0.247 46 A C 0.586 178.066 177.584 -0.174 0.000 1.067 46 A CA 1.660 53.610 52.037 -0.145 0.000 0.757 46 A CB 0.188 19.233 19.000 0.074 0.000 0.996 46 A HN 0.867 nan 8.150 nan 0.000 0.504 47 T N 2.994 117.217 114.554 -0.552 0.000 2.841 47 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 47 T C -0.962 173.339 174.700 -0.666 0.000 0.991 47 T CA 0.058 61.928 62.100 -0.383 0.000 0.966 47 T CB 0.364 69.094 68.868 -0.230 0.000 0.962 47 T HN 0.395 nan 8.240 nan 0.000 0.438 48 F N 1.794 121.782 119.950 0.063 0.000 2.588 48 F HA 0.585 5.111 4.527 -0.001 0.000 0.314 48 F C 0.184 176.024 175.800 0.068 0.000 1.069 48 F CA -1.166 56.888 58.000 0.090 0.000 0.931 48 F CB 2.024 41.110 39.000 0.144 0.000 1.260 48 F HN 0.469 nan 8.300 nan 0.000 0.465 49 Q N 0.257 120.223 119.800 0.277 0.000 2.359 49 Q HA 0.847 5.187 4.340 -0.000 0.000 0.275 49 Q C -2.007 174.102 176.000 0.182 0.000 1.082 49 Q CA -1.079 54.824 55.803 0.165 0.000 0.849 49 Q CB 2.513 31.320 28.738 0.115 0.000 1.377 49 Q HN 0.466 nan 8.270 nan 0.000 0.452 50 V N 2.158 122.143 119.914 0.119 0.000 2.357 50 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 50 V C -0.359 175.787 176.094 0.087 0.000 1.018 50 V CA -0.597 61.772 62.300 0.115 0.000 0.841 50 V CB 1.171 33.042 31.823 0.080 0.000 0.991 50 V HN 0.793 nan 8.190 nan 0.000 0.437 51 E N 2.817 123.087 120.200 0.117 0.000 2.415 51 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 51 E C -0.379 176.256 176.600 0.057 0.000 1.038 51 E CA -0.365 56.099 56.400 0.105 0.000 0.921 51 E CB 1.124 30.928 29.700 0.174 0.000 0.950 51 E HN 0.445 nan 8.360 nan 0.000 0.438 52 V N 4.837 124.783 119.914 0.054 0.000 2.655 52 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 52 V C -1.701 174.423 176.094 0.050 0.000 1.044 52 V CA -1.152 61.163 62.300 0.026 0.000 1.095 52 V CB 0.160 31.999 31.823 0.025 0.000 0.952 52 V HN 0.646 nan 8.190 nan 0.000 0.485 53 P HA 0.323 nan 4.420 nan 0.000 0.268 53 P C 0.009 177.392 177.300 0.138 0.000 1.204 53 P CA 0.383 63.475 63.100 -0.014 0.000 0.768 53 P CB 1.227 32.866 31.700 -0.102 0.000 0.842 54 G N 0.685 109.672 108.800 0.313 0.000 2.815 54 G HA2 0.333 4.293 3.960 -0.000 0.000 0.305 54 G HA3 0.333 4.293 3.960 -0.000 0.000 0.305 54 G C 0.819 175.764 174.900 0.075 0.000 1.277 54 G CA -0.016 45.158 45.100 0.123 0.000 0.795 54 G HN 0.354 nan 8.290 nan 0.000 0.528 55 S N -0.672 115.025 115.700 -0.005 0.000 2.419 55 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 55 S C 1.885 176.431 174.600 -0.091 0.000 1.016 55 S CA 2.044 60.225 58.200 -0.033 0.000 0.974 55 S CB -0.284 62.894 63.200 -0.036 0.000 0.786 55 S HN 0.511 nan 8.310 nan 0.000 0.492 56 Q N 0.720 120.396 119.800 -0.207 0.000 2.436 56 Q HA 0.151 4.491 4.340 -0.000 0.000 0.209 56 Q C -0.069 175.698 176.000 -0.388 0.000 0.965 56 Q CA 0.877 56.478 55.803 -0.337 0.000 0.910 56 Q CB -0.686 27.749 28.738 -0.506 0.000 0.980 56 Q HN 0.767 nan 8.270 nan 0.000 0.491 57 H N 0.333 119.355 119.070 -0.080 0.000 2.489 57 H HA 0.380 4.936 4.556 -0.001 0.000 0.322 57 H C 0.157 175.468 175.328 -0.028 0.000 1.091 57 H CA -0.948 55.063 56.048 -0.061 0.000 1.291 57 H CB 0.994 30.724 29.762 -0.052 0.000 1.436 57 H HN 0.200 nan 8.280 nan 0.000 0.480 58 I N -0.810 119.826 120.570 0.111 0.000 3.021 58 I HA 0.163 4.333 4.170 -0.000 0.000 0.303 58 I C 0.492 176.652 176.117 0.071 0.000 1.044 58 I CA -0.699 60.644 61.300 0.072 0.000 1.266 58 I CB 1.004 39.040 38.000 0.060 0.000 1.447 58 I HN 0.484 nan 8.210 nan 0.000 0.593 59 D N 1.716 122.145 120.400 0.048 0.000 2.123 59 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 59 D C 2.301 178.622 176.300 0.034 0.000 0.992 59 D CA 2.119 56.141 54.000 0.036 0.000 0.833 59 D CB -0.168 40.648 40.800 0.027 0.000 0.954 59 D HN 0.803 nan 8.370 nan 0.000 0.455 60 S N 0.212 115.937 115.700 0.041 0.000 2.469 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 60 S C 1.738 176.363 174.600 0.042 0.000 0.998 60 S CA 0.701 58.926 58.200 0.040 0.000 0.957 60 S CB -0.284 62.945 63.200 0.047 0.000 0.764 60 S HN 0.322 nan 8.310 nan 0.000 0.514 61 Q N 0.664 120.494 119.800 0.051 0.000 2.389 61 Q HA 0.156 4.496 4.340 -0.000 0.000 0.204 61 Q C 1.916 177.908 176.000 -0.013 0.000 0.944 61 Q CA 0.406 56.235 55.803 0.044 0.000 0.908 61 Q CB -0.068 28.726 28.738 0.093 0.000 1.002 61 Q HN 0.593 nan 8.270 nan 0.000 0.493 62 K N 1.087 121.478 120.400 -0.015 0.000 2.063 62 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 62 K C 1.833 178.413 176.600 -0.032 0.000 1.048 62 K CA 1.645 57.907 56.287 -0.042 0.000 0.928 62 K CB 0.082 32.569 32.500 -0.022 0.000 0.713 62 K HN 0.060 nan 8.250 nan 0.000 0.442 63 K N 0.285 120.679 120.400 -0.010 0.000 2.296 63 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 63 K C 1.768 178.367 176.600 -0.001 0.000 1.048 63 K CA 1.114 57.398 56.287 -0.005 0.000 0.966 63 K CB -0.291 32.211 32.500 0.003 0.000 0.754 63 K HN 0.047 nan 8.250 nan 0.000 0.466 64 A N 1.520 124.341 122.820 0.002 0.000 1.930 64 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 64 A C 2.213 179.799 177.584 0.005 0.000 1.175 64 A CA 1.208 53.252 52.037 0.012 0.000 0.627 64 A CB -0.680 18.337 19.000 0.028 0.000 0.815 64 A HN 0.266 nan 8.150 nan 0.000 0.443 65 I N -0.280 120.275 120.570 -0.026 0.000 2.179 65 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 65 I C 2.424 178.532 176.117 -0.015 0.000 1.088 65 I CA 1.257 62.531 61.300 -0.044 0.000 1.357 65 I CB -0.331 37.583 38.000 -0.142 0.000 1.051 65 I HN 0.284 nan 8.210 nan 0.000 0.409 66 E N 0.576 120.767 120.200 -0.015 0.000 2.077 66 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 66 E C 2.141 178.751 176.600 0.016 0.000 0.989 66 E CA 0.971 57.373 56.400 0.002 0.000 0.800 66 E CB -0.430 29.269 29.700 -0.002 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.348 120.856 120.500 0.014 0.000 2.081 67 R HA -0.141 4.198 4.340 -0.000 0.000 0.235 67 R C 2.328 178.645 176.300 0.029 0.000 1.131 67 R CA 1.700 57.811 56.100 0.019 0.000 0.960 67 R CB -0.227 30.082 30.300 0.016 0.000 0.856 67 R HN 0.065 nan 8.270 nan 0.000 0.436 68 M N 1.305 120.926 119.600 0.034 0.000 2.149 68 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 68 M C 1.620 177.963 176.300 0.072 0.000 1.064 68 M CA 1.828 57.158 55.300 0.049 0.000 1.102 68 M CB -0.018 32.614 32.600 0.054 0.000 1.369 68 M HN 0.040 nan 8.290 nan 0.000 0.408 69 K N -0.369 120.076 120.400 0.075 0.000 2.148 69 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 69 K C 1.549 178.210 176.600 0.102 0.000 1.050 69 K CA 1.368 57.727 56.287 0.120 0.000 0.942 69 K CB -0.234 32.330 32.500 0.106 0.000 0.724 69 K HN 0.367 nan 8.250 nan 0.000 0.446 70 D N 0.089 120.521 120.400 0.053 0.000 2.117 70 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 70 D C 1.820 178.124 176.300 0.006 0.000 0.982 70 D CA 1.266 55.278 54.000 0.019 0.000 0.828 70 D CB -0.350 40.457 40.800 0.012 0.000 0.967 70 D HN 0.093 nan 8.370 nan 0.000 0.464 71 T N 1.255 115.824 114.554 0.025 0.000 2.708 71 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 71 T C 2.214 176.933 174.700 0.032 0.000 1.037 71 T CA 0.628 62.742 62.100 0.024 0.000 1.146 71 T CB -0.305 68.583 68.868 0.033 0.000 0.865 71 T HN 0.118 nan 8.240 nan 0.000 0.435 72 L N 0.567 121.832 121.223 0.070 0.000 2.046 72 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 72 L C 2.942 179.812 176.870 -0.000 0.000 1.077 72 L CA 1.311 56.218 54.840 0.111 0.000 0.747 72 L CB -0.600 41.595 42.059 0.228 0.000 0.896 72 L HN 0.165 nan 8.230 nan 0.000 0.432 73 R N 0.553 120.957 120.500 -0.161 0.000 2.073 73 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 73 R C 2.296 178.473 176.300 -0.205 0.000 1.134 73 R CA 1.777 57.588 56.100 -0.482 0.000 0.952 73 R CB -0.312 29.730 30.300 -0.429 0.000 0.850 73 R HN 0.217 nan 8.270 nan 0.000 0.433 74 I N 1.147 121.653 120.570 -0.107 0.000 2.439 74 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 74 I C 2.147 178.229 176.117 -0.058 0.000 1.139 74 I CA 1.275 62.531 61.300 -0.074 0.000 1.438 74 I CB -0.370 37.601 38.000 -0.048 0.000 1.085 74 I HN 0.245 nan 8.210 nan 0.000 0.427 75 A N -0.431 122.375 122.820 -0.022 0.000 1.873 75 A HA -0.277 4.042 4.320 -0.000 0.000 0.215 75 A C 2.382 179.954 177.584 -0.020 0.000 1.186 75 A CA 1.874 53.911 52.037 0.000 0.000 0.616 75 A CB -1.304 17.725 19.000 0.048 0.000 0.823 75 A HN 0.566 nan 8.150 nan 0.000 0.442 76 Y N 0.641 120.884 120.300 -0.095 0.000 2.097 76 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 76 Y C 1.953 177.788 175.900 -0.108 0.000 1.152 76 Y CA 1.949 59.985 58.100 -0.108 0.000 1.136 76 Y CB -0.456 37.913 38.460 -0.152 0.000 0.975 76 Y HN 0.200 nan 8.280 nan 0.000 0.498 77 L N -0.303 120.704 121.223 -0.360 0.000 2.131 77 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 77 L C 2.307 179.008 176.870 -0.281 0.000 1.092 77 L CA 1.962 56.588 54.840 -0.356 0.000 0.759 77 L CB -0.904 41.061 42.059 -0.157 0.000 0.903 77 L HN 0.435 nan 8.230 nan 0.000 0.435 78 T N -4.482 109.955 114.554 -0.195 0.000 3.107 78 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 78 T C 0.638 175.263 174.700 -0.125 0.000 1.096 78 T CA -0.097 61.924 62.100 -0.132 0.000 1.012 78 T CB -0.049 68.771 68.868 -0.079 0.000 0.977 78 T HN 0.401 nan 8.240 nan 0.000 0.527 79 E N 0.338 120.435 120.200 -0.173 0.000 2.476 79 E HA -0.169 4.180 4.350 -0.000 0.000 0.251 79 E C 0.185 176.764 176.600 -0.035 0.000 1.130 79 E CA 0.049 56.380 56.400 -0.115 0.000 0.736 79 E CB -2.134 27.504 29.700 -0.103 0.000 1.298 79 E HN 0.835 nan 8.360 nan 0.000 0.400 80 A N 1.412 124.220 122.820 -0.021 0.000 2.450 80 A HA 0.268 4.588 4.320 -0.000 0.000 0.255 80 A C 0.380 177.997 177.584 0.054 0.000 1.096 80 A CA 0.064 52.109 52.037 0.012 0.000 0.778 80 A CB 0.522 19.529 19.000 0.012 0.000 1.031 80 A HN 0.202 nan 8.150 nan 0.000 0.494 81 K N 2.071 122.506 120.400 0.057 0.000 2.379 81 K HA 0.306 4.626 4.320 -0.000 0.000 0.284 81 K C -0.292 176.364 176.600 0.093 0.000 1.044 81 K CA -0.061 56.277 56.287 0.086 0.000 0.974 81 K CB 0.675 33.209 32.500 0.058 0.000 0.962 81 K HN 0.698 nan 8.250 nan 0.000 0.474 82 V N 4.263 124.265 119.914 0.148 0.000 2.407 82 V HA 0.189 4.309 4.120 -0.000 0.000 0.278 82 V C 0.843 176.960 176.094 0.038 0.000 1.037 82 V CA -0.080 62.290 62.300 0.116 0.000 0.900 82 V CB 1.421 33.371 31.823 0.213 0.000 0.983 82 V HN 1.080 nan 8.190 nan 0.000 0.459 83 E N 5.515 125.721 120.200 0.009 0.000 2.005 83 E HA 0.051 4.400 4.350 -0.000 0.000 0.191 83 E C 0.330 176.898 176.600 -0.053 0.000 0.987 83 E CA 0.876 57.265 56.400 -0.019 0.000 0.814 83 E CB 0.287 29.979 29.700 -0.013 0.000 0.772 83 E HN 0.792 nan 8.360 nan 0.000 0.453 84 K N -0.193 120.174 120.400 -0.056 0.000 2.443 84 K HA 0.543 4.862 4.320 -0.000 0.000 0.251 84 K C -1.161 175.378 176.600 -0.101 0.000 0.972 84 K CA -0.662 55.577 56.287 -0.080 0.000 0.833 84 K CB 2.241 34.703 32.500 -0.064 0.000 1.317 84 K HN 0.055 nan 8.250 nan 0.000 0.441 85 L N 0.990 122.133 121.223 -0.134 0.000 2.408 85 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 85 L C -1.016 175.764 176.870 -0.151 0.000 0.986 85 L CA -1.038 53.695 54.840 -0.179 0.000 0.820 85 L CB 2.090 43.934 42.059 -0.358 0.000 1.303 85 L HN 0.704 nan 8.230 nan 0.000 0.411 86 c N 4.851 123.348 118.600 -0.172 0.000 2.273 86 c HA 0.796 5.366 4.570 -0.000 0.000 0.328 86 c C -0.018 173.914 174.090 -0.264 0.000 1.275 86 c CA -0.415 55.787 56.329 -0.211 0.000 1.704 86 c CB 0.091 42.450 42.510 -0.252 0.000 2.326 86 c HN 0.590 nan 8.230 nan 0.000 0.517 87 V N 4.446 124.247 119.914 -0.189 0.000 2.876 87 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 87 V C -0.833 175.173 176.094 -0.147 0.000 1.085 87 V CA -0.860 61.383 62.300 -0.096 0.000 0.945 87 V CB 1.681 33.646 31.823 0.237 0.000 1.017 87 V HN 0.920 nan 8.190 nan 0.000 0.428 88 W N 3.957 125.279 121.300 0.037 0.000 2.388 88 W HA 0.305 4.965 4.660 -0.000 0.000 0.308 88 W C 0.660 177.091 176.519 -0.147 0.000 1.263 88 W CA -0.052 57.279 57.345 -0.024 0.000 1.286 88 W CB 1.210 30.665 29.460 -0.010 0.000 1.294 88 W HN 1.037 nan 8.180 nan 0.000 0.493 89 N N 1.277 119.935 118.700 -0.070 0.000 2.370 89 N HA -0.155 4.585 4.740 -0.000 0.000 0.198 89 N C 0.350 175.723 175.510 -0.228 0.000 1.156 89 N CA 0.185 52.931 53.050 -0.508 0.000 0.839 89 N CB -0.415 37.861 38.487 -0.352 0.000 0.989 89 N HN 0.246 nan 8.380 nan 0.000 0.468 90 N N 0.060 118.755 118.700 -0.008 0.000 2.320 90 N HA 0.081 4.821 4.740 -0.000 0.000 0.237 90 N C -0.648 174.890 175.510 0.046 0.000 1.129 90 N CA -0.132 52.936 53.050 0.030 0.000 0.854 90 N CB 0.331 38.847 38.487 0.049 0.000 1.083 90 N HN -0.025 nan 8.380 nan 0.000 0.504 91 K N -0.512 119.937 120.400 0.082 0.000 2.477 91 K HA 0.452 4.772 4.320 -0.000 0.000 0.255 91 K C -1.135 175.594 176.600 0.216 0.000 0.952 91 K CA -0.405 55.953 56.287 0.118 0.000 0.826 91 K CB 2.100 34.673 32.500 0.121 0.000 1.331 91 K HN -0.069 nan 8.250 nan 0.000 0.437 92 T N 3.189 117.835 114.554 0.154 0.000 2.890 92 T HA 0.413 4.762 4.350 -0.000 0.000 0.295 92 T C -2.398 172.347 174.700 0.075 0.000 0.993 92 T CA -1.202 60.980 62.100 0.137 0.000 0.979 92 T CB 1.550 70.471 68.868 0.089 0.000 0.967 92 T HN 0.258 nan 8.240 nan 0.000 0.441 93 P HA 0.219 nan 4.420 nan 0.000 0.272 93 P C -0.102 177.329 177.300 0.218 0.000 1.240 93 P CA -0.491 62.638 63.100 0.048 0.000 0.791 93 P CB 0.337 32.026 31.700 -0.017 0.000 0.978 94 H N -0.301 118.828 119.070 0.097 0.000 3.001 94 H HA 0.239 4.794 4.556 -0.001 0.000 0.334 94 H C 0.224 175.747 175.328 0.325 0.000 1.034 94 H CA -0.649 55.539 56.048 0.234 0.000 1.420 94 H CB 0.465 30.406 29.762 0.298 0.000 1.405 94 H HN 0.446 nan 8.280 nan 0.000 0.593 95 A N 4.778 127.868 122.820 0.451 0.000 2.289 95 A HA 0.291 4.610 4.320 -0.000 0.000 0.298 95 A C 0.247 178.096 177.584 0.442 0.000 1.208 95 A CA -0.665 51.632 52.037 0.433 0.000 0.845 95 A CB 0.095 19.344 19.000 0.415 0.000 1.125 95 A HN 0.666 nan 8.150 nan 0.000 0.517 96 I N 2.474 123.234 120.570 0.316 0.000 2.598 96 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 96 I C 1.335 177.540 176.117 0.147 0.000 1.140 96 I CA 0.283 61.673 61.300 0.150 0.000 1.420 96 I CB 1.226 39.288 38.000 0.103 0.000 1.387 96 I HN 0.803 nan 8.210 nan 0.000 0.553 97 A N 5.501 128.217 122.820 -0.173 0.000 1.963 97 A HA 0.703 5.023 4.320 -0.000 0.000 0.207 97 A C 0.822 178.278 177.584 -0.213 0.000 1.243 97 A CA 0.783 52.570 52.037 -0.417 0.000 0.728 97 A CB 0.254 18.441 19.000 -1.355 0.000 0.895 97 A HN 0.746 nan 8.150 nan 0.000 0.467 98 A N -1.127 121.575 122.820 -0.196 0.000 2.606 98 A HA 0.715 5.034 4.320 -0.000 0.000 0.293 98 A C -1.294 176.235 177.584 -0.092 0.000 1.082 98 A CA -0.266 51.701 52.037 -0.115 0.000 0.685 98 A CB 0.822 19.748 19.000 -0.124 0.000 1.284 98 A HN 0.745 nan 8.150 nan 0.000 0.408 99 I N 0.747 121.286 120.570 -0.052 0.000 2.686 99 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 99 I C -0.467 175.635 176.117 -0.024 0.000 1.114 99 I CA -0.304 60.973 61.300 -0.038 0.000 1.038 99 I CB 2.307 40.304 38.000 -0.004 0.000 1.238 99 I HN 0.892 nan 8.210 nan 0.000 0.420 100 S N 7.217 122.903 115.700 -0.023 0.000 2.521 100 S HA 0.750 5.220 4.470 -0.000 0.000 0.295 100 S C -0.890 173.709 174.600 -0.001 0.000 1.098 100 S CA -0.837 57.355 58.200 -0.014 0.000 0.999 100 S CB 1.851 65.038 63.200 -0.023 0.000 1.034 100 S HN 0.640 nan 8.310 nan 0.000 0.483 101 M N 2.339 121.943 119.600 0.007 0.000 2.326 101 M HA 0.735 5.215 4.480 -0.000 0.000 0.306 101 M C -0.976 175.330 176.300 0.010 0.000 1.054 101 M CA -0.526 54.784 55.300 0.016 0.000 0.922 101 M CB 2.438 35.052 32.600 0.023 0.000 1.632 101 M HN 1.014 nan 8.290 nan 0.000 0.436 102 A N 3.552 126.379 122.820 0.012 0.000 2.465 102 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 102 A C -1.584 176.008 177.584 0.012 0.000 1.041 102 A CA -0.837 51.204 52.037 0.008 0.000 0.718 102 A CB 1.374 20.375 19.000 0.002 0.000 1.266 102 A HN 0.923 nan 8.150 nan 0.000 0.403 103 N N 0.000 118.706 118.700 0.011 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.058 53.050 0.013 0.000 0.885 103 N CB 0.000 38.494 38.487 0.011 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667