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 2gbr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGRWALA IPPDQQRLIF DATA SEQUENCE AGKQLEDGRT LSDYNIQKES TLHLVL 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 0.000 1 M C 0.000 176.229 176.300 -0.118 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 4.222 123.924 119.800 -0.164 0.000 2.333 2 Q HA 0.813 5.152 4.340 -0.000 0.000 0.267 2 Q C -1.258 174.497 176.000 -0.410 0.000 1.012 2 Q CA -0.727 54.917 55.803 -0.264 0.000 0.824 2 Q CB 2.833 31.409 28.738 -0.270 0.000 1.290 2 Q HN 0.685 nan 8.270 nan 0.000 0.449 3 I N -1.998 118.287 120.570 -0.475 0.000 3.145 3 I HA 0.665 4.835 4.170 -0.000 0.000 0.313 3 I C -1.399 174.347 176.117 -0.618 0.000 1.122 3 I CA -1.131 59.856 61.300 -0.522 0.000 0.987 3 I CB 1.861 39.701 38.000 -0.266 0.000 1.236 3 I HN 0.318 nan 8.210 nan 0.000 0.453 4 F N 2.225 122.143 119.950 -0.054 0.000 2.532 4 F HA 0.720 5.246 4.527 -0.000 0.000 0.321 4 F C -0.298 175.454 175.800 -0.081 0.000 1.089 4 F CA -0.973 56.993 58.000 -0.057 0.000 0.926 4 F CB 2.195 41.164 39.000 -0.053 0.000 1.168 4 F HN 0.119 nan 8.300 nan 0.000 0.459 5 V N 3.451 123.439 119.914 0.123 0.000 2.483 5 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 5 V C -0.410 175.685 176.094 0.001 0.000 1.027 5 V CA -1.174 61.139 62.300 0.023 0.000 0.855 5 V CB 1.648 33.481 31.823 0.017 0.000 0.995 5 V HN 0.492 nan 8.190 nan 0.000 0.424 6 K N 3.408 123.763 120.400 -0.075 0.000 2.297 6 K HA 0.375 4.695 4.320 -0.000 0.000 0.286 6 K C 0.622 177.230 176.600 0.013 0.000 1.053 6 K CA -0.135 56.124 56.287 -0.046 0.000 0.940 6 K CB 1.561 34.008 32.500 -0.087 0.000 1.019 6 K HN 0.928 nan 8.250 nan 0.000 0.475 7 T N -0.709 113.859 114.554 0.025 0.000 2.732 7 T HA 0.126 4.476 4.350 -0.000 0.000 0.287 7 T C 1.604 176.331 174.700 0.046 0.000 0.993 7 T CA -0.679 61.443 62.100 0.037 0.000 0.966 7 T CB 0.455 69.344 68.868 0.036 0.000 1.047 7 T HN 0.218 nan 8.240 nan 0.000 0.527 8 L N 1.161 122.412 121.223 0.048 0.000 2.083 8 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 8 L C 3.019 179.909 176.870 0.034 0.000 1.083 8 L CA 2.344 57.212 54.840 0.046 0.000 0.752 8 L CB -1.426 40.663 42.059 0.051 0.000 0.899 8 L HN 1.059 nan 8.230 nan 0.000 0.433 9 T N -4.598 109.970 114.554 0.024 0.000 3.081 9 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 9 T C 1.408 176.109 174.700 0.002 0.000 1.100 9 T CA 0.456 62.557 62.100 0.003 0.000 1.038 9 T CB 0.304 69.160 68.868 -0.020 0.000 0.962 9 T HN 0.409 nan 8.240 nan 0.000 0.516 10 G N 1.345 110.154 108.800 0.015 0.000 2.163 10 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.213 10 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.213 10 G C -0.084 174.817 174.900 0.001 0.000 0.991 10 G CA -0.002 45.107 45.100 0.015 0.000 0.653 10 G HN 0.849 nan 8.290 nan 0.000 0.518 11 K N 1.192 121.591 120.400 -0.000 0.000 2.270 11 K HA 0.510 4.829 4.320 -0.000 0.000 0.276 11 K C 0.044 176.643 176.600 -0.001 0.000 1.023 11 K CA 0.146 56.431 56.287 -0.005 0.000 0.955 11 K CB 0.370 32.871 32.500 0.001 0.000 0.975 11 K HN 0.031 nan 8.250 nan 0.000 0.471 12 T N 5.044 119.592 114.554 -0.011 0.000 2.806 12 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 12 T C 0.010 174.735 174.700 0.041 0.000 0.966 12 T CA -0.595 61.504 62.100 -0.003 0.000 1.060 12 T CB 0.214 69.046 68.868 -0.061 0.000 0.927 12 T HN 0.612 nan 8.240 nan 0.000 0.485 13 I N 0.465 121.080 120.570 0.074 0.000 2.474 13 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 13 I C -0.496 175.709 176.117 0.147 0.000 1.005 13 I CA -0.559 60.792 61.300 0.087 0.000 1.113 13 I CB 2.050 40.081 38.000 0.052 0.000 1.289 13 I HN 0.360 nan 8.210 nan 0.000 0.436 14 T N 7.612 122.248 114.554 0.136 0.000 2.795 14 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 14 T C -0.191 174.506 174.700 -0.005 0.000 0.980 14 T CA -0.392 61.769 62.100 0.102 0.000 1.012 14 T CB 1.081 70.032 68.868 0.139 0.000 0.936 14 T HN 0.412 nan 8.240 nan 0.000 0.457 15 L N 2.401 123.575 121.223 -0.081 0.000 2.354 15 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 15 L C -0.094 176.712 176.870 -0.108 0.000 1.005 15 L CA -1.106 53.688 54.840 -0.077 0.000 0.819 15 L CB 2.134 44.152 42.059 -0.069 0.000 1.311 15 L HN 0.494 nan 8.230 nan 0.000 0.423 16 E N 2.155 122.311 120.200 -0.074 0.000 2.134 16 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 16 E C -1.080 175.481 176.600 -0.064 0.000 0.959 16 E CA -0.472 55.884 56.400 -0.073 0.000 0.783 16 E CB 1.413 31.084 29.700 -0.050 0.000 1.095 16 E HN 0.361 nan 8.360 nan 0.000 0.399 17 V N 0.320 120.191 119.914 -0.073 0.000 3.167 17 V HA 0.644 4.763 4.120 -0.000 0.000 0.310 17 V C -0.365 175.696 176.094 -0.054 0.000 1.207 17 V CA -1.030 61.234 62.300 -0.060 0.000 1.059 17 V CB 1.861 33.642 31.823 -0.071 0.000 1.079 17 V HN 0.639 nan 8.190 nan 0.000 0.446 18 E N 1.548 121.722 120.200 -0.044 0.000 2.222 18 E HA 0.433 4.782 4.350 -0.000 0.000 0.272 18 E C -1.945 174.631 176.600 -0.041 0.000 0.982 18 E CA -1.944 54.433 56.400 -0.038 0.000 0.842 18 E CB 2.165 31.848 29.700 -0.029 0.000 1.144 18 E HN 0.611 nan 8.360 nan 0.000 0.397 19 P HA -0.128 nan 4.420 nan 0.000 0.218 19 P C 0.505 177.786 177.300 -0.031 0.000 1.148 19 P CA 1.215 64.292 63.100 -0.038 0.000 0.822 19 P CB 0.283 31.965 31.700 -0.031 0.000 0.784 20 S N -0.812 114.872 115.700 -0.026 0.000 2.614 20 S HA 0.082 4.552 4.470 -0.000 0.000 0.230 20 S C 0.486 175.075 174.600 -0.018 0.000 0.952 20 S CA -0.335 57.851 58.200 -0.022 0.000 0.949 20 S CB -0.563 62.625 63.200 -0.021 0.000 0.786 20 S HN 0.131 nan 8.310 nan 0.000 0.478 21 D N 4.015 124.403 120.400 -0.020 0.000 2.488 21 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 21 D C 0.809 177.108 176.300 -0.003 0.000 1.138 21 D CA 0.631 54.622 54.000 -0.015 0.000 0.873 21 D CB 0.952 41.739 40.800 -0.023 0.000 1.183 21 D HN 0.339 nan 8.370 nan 0.000 0.458 22 T N 0.009 114.566 114.554 0.004 0.000 2.860 22 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 22 T C 1.898 176.615 174.700 0.028 0.000 1.045 22 T CA -0.902 61.210 62.100 0.020 0.000 1.071 22 T CB 0.784 69.662 68.868 0.017 0.000 0.985 22 T HN 0.156 nan 8.240 nan 0.000 0.537 23 I N 0.575 121.178 120.570 0.055 0.000 2.286 23 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 23 I C 2.566 178.699 176.117 0.027 0.000 1.115 23 I CA 1.374 62.702 61.300 0.048 0.000 1.392 23 I CB -1.606 36.443 38.000 0.081 0.000 1.065 23 I HN 0.808 nan 8.210 nan 0.000 0.418 24 E N 1.736 121.953 120.200 0.028 0.000 2.118 24 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 24 E C 1.862 178.468 176.600 0.010 0.000 0.992 24 E CA 1.525 57.936 56.400 0.018 0.000 0.804 24 E CB -0.211 29.500 29.700 0.018 0.000 0.741 24 E HN 0.360 nan 8.360 nan 0.000 0.458 25 N N -0.445 118.259 118.700 0.007 0.000 2.142 25 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 25 N C 1.788 177.295 175.510 -0.005 0.000 1.023 25 N CA 1.378 54.428 53.050 -0.001 0.000 0.852 25 N CB -0.384 38.101 38.487 -0.004 0.000 0.998 25 N HN 0.087 nan 8.380 nan 0.000 0.424 26 V N 1.445 121.355 119.914 -0.006 0.000 2.358 26 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 26 V C 2.105 178.195 176.094 -0.006 0.000 1.047 26 V CA 1.463 63.755 62.300 -0.014 0.000 1.035 26 V CB -0.348 31.462 31.823 -0.022 0.000 0.658 26 V HN 0.309 nan 8.190 nan 0.000 0.452 27 K N 0.349 120.749 120.400 0.001 0.000 2.032 27 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 27 K C 2.348 178.952 176.600 0.005 0.000 1.048 27 K CA 1.533 57.824 56.287 0.006 0.000 0.927 27 K CB -0.520 31.986 32.500 0.011 0.000 0.712 27 K HN 0.461 nan 8.250 nan 0.000 0.441 28 A N 1.968 124.790 122.820 0.004 0.000 1.917 28 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 28 A C 1.935 179.520 177.584 0.001 0.000 1.182 28 A CA 1.938 53.977 52.037 0.003 0.000 0.633 28 A CB -0.410 18.591 19.000 0.001 0.000 0.819 28 A HN 0.244 nan 8.150 nan 0.000 0.448 29 K N -0.540 119.859 120.400 -0.002 0.000 2.057 29 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 29 K C 1.817 178.418 176.600 0.001 0.000 1.050 29 K CA 1.373 57.658 56.287 -0.004 0.000 0.935 29 K CB -0.362 32.131 32.500 -0.011 0.000 0.715 29 K HN 0.556 nan 8.250 nan 0.000 0.439 30 I N 1.476 122.048 120.570 0.003 0.000 2.091 30 I HA -0.380 3.790 4.170 -0.000 0.000 0.239 30 I C 2.448 178.574 176.117 0.015 0.000 1.061 30 I CA 1.562 62.869 61.300 0.011 0.000 1.317 30 I CB -0.439 37.568 38.000 0.012 0.000 1.031 30 I HN 0.237 nan 8.210 nan 0.000 0.401 31 Q N 0.474 120.282 119.800 0.013 0.000 2.133 31 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 31 Q C 1.855 177.863 176.000 0.012 0.000 0.991 31 Q CA 2.005 57.816 55.803 0.013 0.000 0.867 31 Q CB -0.172 28.571 28.738 0.009 0.000 0.911 31 Q HN 0.491 nan 8.270 nan 0.000 0.417 32 D N -0.032 120.374 120.400 0.009 0.000 2.144 32 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 32 D C 1.628 177.936 176.300 0.013 0.000 0.984 32 D CA 0.983 54.988 54.000 0.009 0.000 0.834 32 D CB 0.013 40.816 40.800 0.005 0.000 0.955 32 D HN 0.072 nan 8.370 nan 0.000 0.465 33 K N 0.690 121.100 120.400 0.016 0.000 2.228 33 K HA 0.032 4.351 4.320 -0.000 0.000 0.202 33 K C 0.593 177.212 176.600 0.032 0.000 1.051 33 K CA 0.231 56.532 56.287 0.022 0.000 0.960 33 K CB 0.049 32.562 32.500 0.023 0.000 0.743 33 K HN 0.355 nan 8.250 nan 0.000 0.458 34 E N 0.319 120.539 120.200 0.034 0.000 2.383 34 E HA 0.109 4.459 4.350 -0.000 0.000 0.264 34 E C 0.516 177.149 176.600 0.056 0.000 1.050 34 E CA -0.358 56.071 56.400 0.048 0.000 0.896 34 E CB 0.725 30.452 29.700 0.045 0.000 0.982 34 E HN 0.149 nan 8.360 nan 0.000 0.424 35 G N 1.238 110.091 108.800 0.089 0.000 2.553 35 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.278 35 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.278 35 G C 0.539 175.488 174.900 0.081 0.000 1.349 35 G CA -0.367 44.801 45.100 0.115 0.000 1.037 35 G HN 0.534 nan 8.290 nan 0.000 0.508 36 R N -1.346 119.170 120.500 0.027 0.000 2.189 36 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 36 R C 2.010 178.182 176.300 -0.214 0.000 1.092 36 R CA 1.216 57.215 56.100 -0.168 0.000 0.989 36 R CB -0.047 30.037 30.300 -0.360 0.000 0.876 36 R HN 0.685 nan 8.270 nan 0.000 0.457 37 W N -0.627 120.676 121.300 0.005 0.000 2.737 37 W HA 0.170 4.830 4.660 -0.000 0.000 0.262 37 W C 2.013 178.536 176.519 0.006 0.000 1.282 37 W CA 0.446 57.794 57.345 0.005 0.000 1.386 37 W CB 0.155 29.618 29.460 0.005 0.000 1.099 37 W HN 0.057 nan 8.180 nan 0.000 0.621 38 A N -0.751 122.185 122.820 0.193 0.000 2.140 38 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 38 A C 1.673 179.294 177.584 0.062 0.000 1.181 38 A CA 0.330 52.437 52.037 0.117 0.000 0.824 38 A CB -0.417 18.643 19.000 0.102 0.000 0.879 38 A HN 0.176 nan 8.150 nan 0.000 0.480 39 L N -0.507 120.739 121.223 0.038 0.000 2.313 39 L HA 0.160 4.500 4.340 -0.000 0.000 0.214 39 L C 2.410 179.274 176.870 -0.011 0.000 1.119 39 L CA 1.488 56.332 54.840 0.007 0.000 0.809 39 L CB -0.223 41.831 42.059 -0.009 0.000 0.933 39 L HN 0.322 nan 8.230 nan 0.000 0.449 40 A N -0.784 122.022 122.820 -0.023 0.000 2.119 40 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 40 A C 1.160 178.740 177.584 -0.007 0.000 1.152 40 A CA 0.256 52.270 52.037 -0.038 0.000 0.708 40 A CB -0.650 18.303 19.000 -0.079 0.000 0.805 40 A HN 0.324 nan 8.150 nan 0.000 0.460 41 I N 1.834 122.414 120.570 0.016 0.000 2.395 41 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 41 I C -2.101 174.026 176.117 0.016 0.000 1.023 41 I CA -2.299 59.015 61.300 0.023 0.000 1.350 41 I CB 1.062 39.085 38.000 0.040 0.000 1.409 41 I HN 0.038 nan 8.210 nan 0.000 0.507 42 P HA -0.018 nan 4.420 nan 0.000 0.256 42 P C -2.056 175.253 177.300 0.014 0.000 1.173 42 P CA -0.845 62.261 63.100 0.011 0.000 0.768 42 P CB -0.215 31.492 31.700 0.011 0.000 0.758 43 P HA -0.066 nan 4.420 nan 0.000 0.239 43 P C 0.198 177.508 177.300 0.016 0.000 1.184 43 P CA 0.852 63.961 63.100 0.015 0.000 0.760 43 P CB 0.364 32.071 31.700 0.012 0.000 0.884 44 D N -1.428 118.981 120.400 0.015 0.000 2.463 44 D HA -0.025 4.615 4.640 -0.000 0.000 0.237 44 D C 1.859 178.170 176.300 0.017 0.000 1.013 44 D CA 0.549 54.558 54.000 0.015 0.000 0.910 44 D CB -0.354 40.454 40.800 0.013 0.000 1.080 44 D HN -0.127 nan 8.370 nan 0.000 0.498 45 Q N 0.587 120.397 119.800 0.016 0.000 2.444 45 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 45 Q C -0.032 175.980 176.000 0.019 0.000 0.948 45 Q CA 0.354 56.167 55.803 0.017 0.000 0.946 45 Q CB 0.205 28.952 28.738 0.015 0.000 1.027 45 Q HN 0.472 nan 8.270 nan 0.000 0.513 46 Q N 0.162 119.975 119.800 0.022 0.000 2.317 46 Q HA 0.364 4.704 4.340 -0.000 0.000 0.229 46 Q C -0.494 175.520 176.000 0.024 0.000 0.984 46 Q CA 0.072 55.890 55.803 0.025 0.000 0.911 46 Q CB 0.932 29.687 28.738 0.030 0.000 1.217 46 Q HN -0.037 nan 8.270 nan 0.000 0.501 47 R N 0.477 120.993 120.500 0.026 0.000 2.744 47 R HA 0.510 4.850 4.340 -0.000 0.000 0.279 47 R C -1.130 175.188 176.300 0.030 0.000 0.977 47 R CA -0.731 55.383 56.100 0.023 0.000 0.906 47 R CB 1.448 31.758 30.300 0.018 0.000 1.197 47 R HN 0.431 nan 8.270 nan 0.000 0.463 48 L N 3.541 124.777 121.223 0.023 0.000 2.275 48 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 48 L C -0.703 176.180 176.870 0.021 0.000 1.046 48 L CA -0.593 54.264 54.840 0.028 0.000 0.805 48 L CB 0.916 42.980 42.059 0.008 0.000 1.193 48 L HN 0.396 nan 8.230 nan 0.000 0.426 49 I N 4.108 124.721 120.570 0.072 0.000 2.569 49 I HA 0.443 4.613 4.170 -0.000 0.000 0.296 49 I C -0.815 175.418 176.117 0.194 0.000 1.028 49 I CA -0.557 60.788 61.300 0.074 0.000 1.082 49 I CB 1.798 39.830 38.000 0.054 0.000 1.264 49 I HN 0.376 nan 8.210 nan 0.000 0.429 50 F N 4.443 124.358 119.950 -0.058 0.000 2.605 50 F HA 0.619 5.146 4.527 -0.000 0.000 0.320 50 F C 0.431 176.212 175.800 -0.032 0.000 1.159 50 F CA -0.406 57.584 58.000 -0.017 0.000 0.999 50 F CB 1.673 40.631 39.000 -0.069 0.000 1.258 50 F HN 0.724 nan 8.300 nan 0.000 0.464 51 A N 3.714 126.079 122.820 -0.760 0.000 2.745 51 A HA 0.184 4.504 4.320 -0.000 0.000 0.296 51 A C 1.607 179.046 177.584 -0.242 0.000 1.500 51 A CA 1.536 53.225 52.037 -0.579 0.000 0.766 51 A CB -2.218 16.352 19.000 -0.716 0.000 1.030 51 A HN 2.804 nan 8.150 nan 0.000 0.489 52 G N -2.159 106.537 108.800 -0.174 0.000 2.143 52 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 52 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 52 G C -0.029 174.836 174.900 -0.058 0.000 0.991 52 G CA 1.215 46.254 45.100 -0.101 0.000 0.689 52 G HN 1.237 nan 8.290 nan 0.000 0.522 53 K N -0.177 120.189 120.400 -0.056 0.000 2.324 53 K HA 0.467 4.787 4.320 -0.000 0.000 0.253 53 K C 0.088 176.652 176.600 -0.059 0.000 0.932 53 K CA -0.661 55.605 56.287 -0.034 0.000 0.799 53 K CB 1.622 34.112 32.500 -0.016 0.000 1.154 53 K HN 0.179 nan 8.250 nan 0.000 0.425 54 Q N 4.377 124.158 119.800 -0.031 0.000 2.324 54 Q HA 0.145 4.485 4.340 -0.000 0.000 0.257 54 Q C -0.805 175.163 176.000 -0.055 0.000 1.080 54 Q CA -0.284 55.502 55.803 -0.028 0.000 0.907 54 Q CB 0.293 29.033 28.738 0.003 0.000 1.274 54 Q HN 0.491 nan 8.270 nan 0.000 0.434 55 L N 4.215 125.358 121.223 -0.134 0.000 2.462 55 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 55 L C 0.252 177.134 176.870 0.021 0.000 1.166 55 L CA 0.267 54.966 54.840 -0.234 0.000 0.880 55 L CB 0.352 42.219 42.059 -0.320 0.000 1.142 55 L HN 0.584 nan 8.230 nan 0.000 0.473 56 E N 2.240 122.560 120.200 0.200 0.000 2.229 56 E HA 0.013 4.362 4.350 -0.000 0.000 0.283 56 E C 0.005 176.693 176.600 0.147 0.000 1.030 56 E CA -0.625 55.877 56.400 0.171 0.000 0.836 56 E CB 1.188 31.004 29.700 0.192 0.000 1.068 56 E HN 0.479 nan 8.360 nan 0.000 0.401 57 D N 2.898 123.350 120.400 0.086 0.000 2.149 57 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 57 D C 1.762 178.100 176.300 0.062 0.000 1.001 57 D CA 1.474 55.512 54.000 0.063 0.000 0.849 57 D CB -0.129 40.695 40.800 0.041 0.000 0.939 57 D HN 0.692 nan 8.370 nan 0.000 0.449 58 G N -0.513 108.322 108.800 0.058 0.000 2.985 58 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 58 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 58 G C 0.794 175.712 174.900 0.031 0.000 1.165 58 G CA -0.184 44.938 45.100 0.037 0.000 0.776 58 G HN 0.040 nan 8.290 nan 0.000 0.541 59 R N 0.357 120.893 120.500 0.060 0.000 2.549 59 R HA 0.426 4.766 4.340 -0.000 0.000 0.267 59 R C 0.386 176.709 176.300 0.039 0.000 1.045 59 R CA -0.149 55.955 56.100 0.008 0.000 1.115 59 R CB 0.713 30.969 30.300 -0.074 0.000 1.121 59 R HN 0.222 nan 8.270 nan 0.000 0.543 60 T N -2.251 112.291 114.554 -0.020 0.000 2.927 60 T HA 0.276 4.626 4.350 -0.000 0.000 0.281 60 T C 1.806 176.537 174.700 0.051 0.000 0.998 60 T CA -0.822 61.282 62.100 0.006 0.000 1.019 60 T CB 0.741 69.594 68.868 -0.026 0.000 1.061 60 T HN 0.442 nan 8.240 nan 0.000 0.518 61 L N 1.251 122.499 121.223 0.042 0.000 2.042 61 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 61 L C 3.183 180.064 176.870 0.019 0.000 1.076 61 L CA 1.859 56.719 54.840 0.033 0.000 0.749 61 L CB -0.877 41.158 42.059 -0.041 0.000 0.893 61 L HN 0.950 nan 8.230 nan 0.000 0.432 62 S N -1.064 114.629 115.700 -0.013 0.000 2.382 62 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 62 S C 1.549 176.126 174.600 -0.037 0.000 1.027 62 S CA 1.225 59.413 58.200 -0.020 0.000 0.991 62 S CB -0.504 62.680 63.200 -0.026 0.000 0.823 62 S HN 0.371 nan 8.310 nan 0.000 0.469 63 D N 0.951 121.290 120.400 -0.101 0.000 2.190 63 D HA -0.109 4.530 4.640 -0.000 0.000 0.200 63 D C 0.972 177.122 176.300 -0.251 0.000 0.992 63 D CA 1.276 55.139 54.000 -0.229 0.000 0.854 63 D CB -0.365 40.188 40.800 -0.411 0.000 0.936 63 D HN 0.590 nan 8.370 nan 0.000 0.462 64 Y N -0.317 120.001 120.300 0.031 0.000 2.468 64 Y HA 0.123 4.673 4.550 -0.000 0.000 0.268 64 Y C 0.641 176.617 175.900 0.127 0.000 1.177 64 Y CA -0.414 57.741 58.100 0.091 0.000 1.265 64 Y CB -0.114 38.404 38.460 0.097 0.000 1.103 64 Y HN -0.174 nan 8.280 nan 0.000 0.522 65 N N 0.730 119.528 118.700 0.164 0.000 2.735 65 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 65 N C -0.898 174.679 175.510 0.112 0.000 1.083 65 N CA 0.352 53.484 53.050 0.136 0.000 0.703 65 N CB -1.488 37.102 38.487 0.172 0.000 1.005 65 N HN 0.358 nan 8.380 nan 0.000 0.550 66 I N 1.162 121.704 120.570 -0.046 0.000 2.337 66 I HA 0.087 4.256 4.170 -0.000 0.000 0.291 66 I C 0.743 176.773 176.117 -0.145 0.000 1.046 66 I CA -0.188 60.929 61.300 -0.305 0.000 1.324 66 I CB 0.740 38.435 38.000 -0.508 0.000 1.409 66 I HN 0.087 nan 8.210 nan 0.000 0.494 67 Q N 4.743 124.490 119.800 -0.090 0.000 2.385 67 Q HA 0.391 4.731 4.340 -0.000 0.000 0.262 67 Q C -0.365 175.598 176.000 -0.062 0.000 1.050 67 Q CA -1.432 54.345 55.803 -0.042 0.000 0.903 67 Q CB 0.743 29.489 28.738 0.014 0.000 1.325 67 Q HN 0.234 nan 8.270 nan 0.000 0.485 68 K N 1.908 122.278 120.400 -0.050 0.000 2.513 68 K HA -0.171 4.149 4.320 -0.000 0.000 0.275 68 K C -0.155 176.420 176.600 -0.042 0.000 1.025 68 K CA 0.898 57.147 56.287 -0.064 0.000 1.125 68 K CB -0.032 32.448 32.500 -0.035 0.000 0.843 68 K HN 0.506 nan 8.250 nan 0.000 0.486 69 E N 0.492 120.621 120.200 -0.119 0.000 3.628 69 E HA -0.202 4.147 4.350 -0.000 0.000 0.309 69 E C -0.752 175.929 176.600 0.135 0.000 0.839 69 E CA 1.061 57.450 56.400 -0.020 0.000 1.123 69 E CB -2.166 27.635 29.700 0.169 0.000 1.568 69 E HN 0.590 nan 8.360 nan 0.000 0.440 70 S N 0.934 116.654 115.700 0.034 0.000 2.572 70 S HA 0.286 4.756 4.470 -0.000 0.000 0.279 70 S C 0.457 175.153 174.600 0.161 0.000 1.341 70 S CA 0.109 58.380 58.200 0.118 0.000 1.043 70 S CB 1.144 64.305 63.200 -0.064 0.000 0.887 70 S HN 0.150 nan 8.310 nan 0.000 0.516 71 T N 3.896 118.614 114.554 0.273 0.000 2.771 71 T HA 0.480 4.830 4.350 -0.000 0.000 0.281 71 T C -0.508 174.282 174.700 0.151 0.000 0.982 71 T CA -0.595 61.620 62.100 0.191 0.000 0.978 71 T CB 0.460 69.387 68.868 0.098 0.000 0.930 71 T HN 0.152 nan 8.240 nan 0.000 0.447 72 L N 3.332 124.570 121.223 0.026 0.000 2.344 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 72 L C -0.145 176.632 176.870 -0.155 0.000 1.035 72 L CA -0.587 54.292 54.840 0.065 0.000 0.807 72 L CB 0.801 42.879 42.059 0.033 0.000 1.237 72 L HN 0.655 nan 8.230 nan 0.000 0.442 73 H N 1.453 120.578 119.070 0.092 0.000 2.529 73 H HA 0.561 5.117 4.556 -0.000 0.000 0.348 73 H C -0.808 174.543 175.328 0.038 0.000 1.079 73 H CA -0.573 55.509 56.048 0.056 0.000 1.198 73 H CB 1.268 31.055 29.762 0.041 0.000 1.521 73 H HN 0.356 nan 8.280 nan 0.000 0.514 74 L N 3.942 125.242 121.223 0.128 0.000 2.290 74 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 74 L C -0.216 176.705 176.870 0.085 0.000 1.078 74 L CA -0.764 54.128 54.840 0.086 0.000 0.815 74 L CB 0.527 42.621 42.059 0.059 0.000 1.162 74 L HN 0.456 nan 8.230 nan 0.000 0.435 75 V N 1.560 121.511 119.914 0.063 0.000 3.074 75 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 75 V C -0.495 175.619 176.094 0.033 0.000 1.117 75 V CA -1.005 61.322 62.300 0.045 0.000 1.014 75 V CB 2.179 34.020 31.823 0.030 0.000 1.057 75 V HN 0.512 nan 8.190 nan 0.000 0.438 76 L N 0.000 121.239 121.223 0.027 0.000 2.949 76 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 76 L CA 0.000 54.855 54.840 0.024 0.000 0.813 76 L CB 0.000 42.074 42.059 0.026 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502