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 2qcp_1_X DATA FIRST_RESID 9 DATA SEQUENCE MEAQPQVISA TGVVKGIDLE SKKITIHHDP IAAVNWPEMT MRFTITPQTK DATA SEQUENCE MSEIKTGDKV AFNFVQQGNL SLLQDIKVSQ 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.295 176.300 -0.009 0.000 1.140 9 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 9 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 10 E N 1.137 121.332 120.200 -0.008 0.000 2.049 10 E HA -0.044 4.326 4.350 0.034 0.000 0.198 10 E C 1.387 177.981 176.600 -0.010 0.000 1.007 10 E CA 2.889 59.283 56.400 -0.010 0.000 0.809 10 E CB -0.066 29.629 29.700 -0.008 0.000 0.749 10 E HN 0.608 nan 8.360 nan 0.000 0.450 11 A N 0.118 122.935 122.820 -0.006 0.000 2.167 11 A HA -0.012 4.329 4.320 0.034 0.000 0.214 11 A C 0.773 178.355 177.584 -0.003 0.000 1.151 11 A CA 0.182 52.217 52.037 -0.004 0.000 0.735 11 A CB -0.238 18.763 19.000 0.000 0.000 0.802 11 A HN 0.284 nan 8.150 nan 0.000 0.467 12 Q N 0.838 120.635 119.800 -0.005 0.000 2.332 12 Q HA 0.276 4.636 4.340 0.034 0.000 0.263 12 Q C -2.259 173.734 176.000 -0.013 0.000 0.979 12 Q CA -1.832 53.968 55.803 -0.004 0.000 0.885 12 Q CB 0.307 29.043 28.738 -0.004 0.000 1.218 12 Q HN 0.238 nan 8.270 nan 0.000 0.405 13 P HA -0.049 nan 4.420 nan 0.000 0.269 13 P C -0.779 176.491 177.300 -0.050 0.000 1.215 13 P CA 0.049 63.133 63.100 -0.026 0.000 0.780 13 P CB 0.549 32.243 31.700 -0.010 0.000 0.898 14 Q N -0.053 119.698 119.800 -0.081 0.000 2.368 14 Q HA 0.289 4.650 4.340 0.034 0.000 0.237 14 Q C -0.549 175.354 176.000 -0.162 0.000 0.987 14 Q CA -0.719 55.018 55.803 -0.109 0.000 0.896 14 Q CB 0.637 29.304 28.738 -0.119 0.000 1.241 14 Q HN 0.189 nan 8.270 nan 0.000 0.485 15 V N 3.370 123.186 119.914 -0.164 0.000 2.432 15 V HA 0.154 4.295 4.120 0.034 0.000 0.271 15 V C -0.131 175.775 176.094 -0.313 0.000 1.046 15 V CA -0.330 61.842 62.300 -0.213 0.000 0.945 15 V CB 0.594 32.335 31.823 -0.135 0.000 0.992 15 V HN 0.538 nan 8.190 nan 0.000 0.471 16 I N 4.105 124.356 120.570 -0.531 0.000 2.354 16 I HA 0.372 4.562 4.170 0.034 0.000 0.292 16 I C 0.380 176.154 176.117 -0.572 0.000 0.989 16 I CA 0.140 61.035 61.300 -0.675 0.000 1.188 16 I CB 1.536 38.803 38.000 -1.222 0.000 1.342 16 I HN 0.616 nan 8.210 nan 0.000 0.457 17 S N 4.826 120.299 115.700 -0.378 0.000 2.541 17 S HA 0.911 5.401 4.470 0.034 0.000 0.283 17 S C -0.380 173.996 174.600 -0.373 0.000 1.196 17 S CA -0.177 57.829 58.200 -0.325 0.000 1.062 17 S CB 1.216 64.284 63.200 -0.220 0.000 1.009 17 S HN 0.866 nan 8.310 nan 0.000 0.502 18 A N 2.989 125.460 122.820 -0.581 0.000 2.581 18 A HA 0.801 5.142 4.320 0.034 0.000 0.290 18 A C -0.856 176.385 177.584 -0.572 0.000 1.119 18 A CA -0.759 50.906 52.037 -0.620 0.000 0.670 18 A CB 1.410 19.911 19.000 -0.833 0.000 1.280 18 A HN 0.698 nan 8.150 nan 0.000 0.425 19 T N -0.402 114.041 114.554 -0.186 0.000 2.900 19 T HA 0.836 5.207 4.350 0.034 0.000 0.295 19 T C 0.056 174.911 174.700 0.258 0.000 1.044 19 T CA 0.101 62.238 62.100 0.063 0.000 0.995 19 T CB 1.891 70.775 68.868 0.027 0.000 1.072 19 T HN 1.954 nan 8.240 nan 0.000 0.473 20 G N 0.303 109.273 108.800 0.285 0.000 2.489 20 G HA2 0.557 4.538 3.960 0.034 0.000 0.305 20 G HA3 0.557 4.538 3.960 0.034 0.000 0.305 20 G C -2.027 172.927 174.900 0.090 0.000 1.311 20 G CA -0.505 44.716 45.100 0.201 0.000 0.813 20 G HN 0.715 nan 8.290 nan 0.000 0.480 21 V N 0.229 120.167 119.914 0.041 0.000 2.495 21 V HA 0.513 4.653 4.120 0.034 0.000 0.298 21 V C 0.180 176.299 176.094 0.042 0.000 1.031 21 V CA -0.749 61.568 62.300 0.030 0.000 0.871 21 V CB 1.650 33.484 31.823 0.019 0.000 0.988 21 V HN 0.628 nan 8.190 nan 0.000 0.432 22 V N 5.952 125.873 119.914 0.012 0.000 2.439 22 V HA 0.175 4.316 4.120 0.034 0.000 0.271 22 V C 1.200 177.307 176.094 0.022 0.000 1.040 22 V CA -0.195 62.103 62.300 -0.004 0.000 1.002 22 V CB 0.892 32.700 31.823 -0.025 0.000 1.000 22 V HN 0.840 nan 8.190 nan 0.000 0.477 23 K N 3.343 123.762 120.400 0.032 0.000 2.262 23 K HA 0.282 4.623 4.320 0.034 0.000 0.200 23 K C 0.774 177.379 176.600 0.009 0.000 1.049 23 K CA 0.737 57.041 56.287 0.027 0.000 0.979 23 K CB 0.574 33.090 32.500 0.028 0.000 0.773 23 K HN 0.830 nan 8.250 nan 0.000 0.474 24 G N 1.057 109.859 108.800 0.003 0.000 2.579 24 G HA2 0.541 4.521 3.960 0.034 0.000 0.292 24 G HA3 0.541 4.521 3.960 0.034 0.000 0.292 24 G C -1.511 173.385 174.900 -0.006 0.000 1.484 24 G CA -0.822 44.276 45.100 -0.003 0.000 0.813 24 G HN 0.061 nan 8.290 nan 0.000 0.515 25 I N -1.586 118.981 120.570 -0.006 0.000 2.775 25 I HA 0.724 4.914 4.170 0.034 0.000 0.295 25 I C -2.280 173.835 176.117 -0.005 0.000 1.287 25 I CA -0.953 60.343 61.300 -0.007 0.000 1.029 25 I CB 2.925 40.919 38.000 -0.011 0.000 1.282 25 I HN 0.407 nan 8.210 nan 0.000 0.426 26 D N 5.576 125.974 120.400 -0.003 0.000 2.346 26 D HA 0.388 5.049 4.640 0.034 0.000 0.255 26 D C 0.502 176.802 176.300 0.001 0.000 1.276 26 D CA -0.423 53.576 54.000 -0.002 0.000 0.941 26 D CB 1.587 42.385 40.800 -0.004 0.000 1.199 26 D HN 0.717 nan 8.370 nan 0.000 0.537 27 L N 1.826 123.050 121.223 0.002 0.000 2.131 27 L HA -0.067 4.293 4.340 0.034 0.000 0.210 27 L C 2.290 179.164 176.870 0.005 0.000 1.092 27 L CA 0.802 55.645 54.840 0.004 0.000 0.759 27 L CB -0.076 41.985 42.059 0.004 0.000 0.903 27 L HN 0.475 nan 8.230 nan 0.000 0.435 28 E N 0.435 120.637 120.200 0.003 0.000 2.077 28 E HA -0.186 4.185 4.350 0.034 0.000 0.193 28 E C 1.786 178.388 176.600 0.004 0.000 0.989 28 E CA 1.651 58.053 56.400 0.003 0.000 0.800 28 E CB 0.160 29.861 29.700 0.002 0.000 0.746 28 E HN 0.417 nan 8.360 nan 0.000 0.452 29 S N 0.250 115.952 115.700 0.003 0.000 2.556 29 S HA 0.095 4.585 4.470 0.034 0.000 0.216 29 S C 0.065 174.669 174.600 0.006 0.000 0.970 29 S CA -0.149 58.053 58.200 0.002 0.000 0.912 29 S CB 0.433 63.632 63.200 -0.002 0.000 0.790 29 S HN 0.163 nan 8.310 nan 0.000 0.504 30 K N 0.725 121.130 120.400 0.009 0.000 3.192 30 K HA -0.128 4.213 4.320 0.034 0.000 0.278 30 K C -0.796 175.814 176.600 0.018 0.000 1.164 30 K CA 0.769 57.065 56.287 0.016 0.000 0.816 30 K CB -2.002 30.511 32.500 0.020 0.000 1.256 30 K HN 0.454 nan 8.250 nan 0.000 0.497 31 K N 0.434 120.840 120.400 0.011 0.000 2.244 31 K HA 0.615 4.956 4.320 0.034 0.000 0.260 31 K C -0.133 176.474 176.600 0.012 0.000 0.951 31 K CA -0.680 55.612 56.287 0.009 0.000 0.826 31 K CB 1.970 34.468 32.500 -0.004 0.000 1.108 31 K HN 0.179 nan 8.250 nan 0.000 0.433 32 I N 1.551 122.138 120.570 0.028 0.000 2.499 32 I HA 0.223 4.414 4.170 0.034 0.000 0.288 32 I C -1.103 175.048 176.117 0.058 0.000 1.048 32 I CA -0.285 61.027 61.300 0.020 0.000 1.062 32 I CB 2.011 40.005 38.000 -0.011 0.000 1.238 32 I HN 0.493 nan 8.210 nan 0.000 0.426 33 T N 8.197 122.771 114.554 0.033 0.000 2.767 33 T HA 0.580 4.950 4.350 0.034 0.000 0.288 33 T C -0.252 174.495 174.700 0.077 0.000 0.963 33 T CA -0.144 61.987 62.100 0.053 0.000 1.019 33 T CB 0.608 69.481 68.868 0.007 0.000 0.923 33 T HN 0.318 nan 8.240 nan 0.000 0.468 34 I N 2.620 123.295 120.570 0.175 0.000 2.466 34 I HA 0.245 4.435 4.170 0.034 0.000 0.289 34 I C 0.156 176.434 176.117 0.268 0.000 1.026 34 I CA -0.855 60.531 61.300 0.142 0.000 1.078 34 I CB 1.925 39.863 38.000 -0.104 0.000 1.249 34 I HN 0.693 nan 8.210 nan 0.000 0.429 35 H N 6.711 125.830 119.070 0.081 0.000 2.911 35 H HA 0.279 4.855 4.556 0.033 0.000 0.273 35 H C -0.882 174.517 175.328 0.118 0.000 1.157 35 H CA -0.696 55.373 56.048 0.035 0.000 1.402 35 H CB 0.284 30.048 29.762 0.003 0.000 1.463 35 H HN 0.714 nan 8.280 nan 0.000 0.475 36 H N 2.271 121.505 119.070 0.273 0.000 2.567 36 H HA 0.290 4.868 4.556 0.037 0.000 0.345 36 H C -0.527 174.895 175.328 0.157 0.000 1.169 36 H CA -1.142 55.047 56.048 0.235 0.000 1.227 36 H CB 0.768 30.795 29.762 0.441 0.000 1.607 36 H HN 0.429 nan 8.280 nan 0.000 0.534 37 D N 1.864 122.445 120.400 0.302 0.000 2.361 37 D HA 0.143 4.803 4.640 0.034 0.000 0.239 37 D C -2.145 174.374 176.300 0.366 0.000 1.200 37 D CA -1.507 52.624 54.000 0.218 0.000 0.915 37 D CB 0.066 40.938 40.800 0.121 0.000 1.170 37 D HN 0.478 nan 8.370 nan 0.000 0.444 38 P HA 0.089 nan 4.420 nan 0.000 0.266 38 P C -0.471 176.964 177.300 0.225 0.000 1.193 38 P CA 0.417 63.676 63.100 0.266 0.000 0.770 38 P CB 0.399 32.198 31.700 0.164 0.000 0.836 39 I N 1.444 122.162 120.570 0.246 0.000 2.466 39 I HA 0.268 4.459 4.170 0.034 0.000 0.279 39 I C 1.121 177.256 176.117 0.029 0.000 1.033 39 I CA -0.628 60.729 61.300 0.095 0.000 1.123 39 I CB 1.620 39.657 38.000 0.062 0.000 1.237 39 I HN 0.319 nan 8.210 nan 0.000 0.460 40 A N 4.759 127.576 122.820 -0.004 0.000 1.933 40 A HA -0.102 4.238 4.320 0.034 0.000 0.218 40 A C 2.406 179.944 177.584 -0.076 0.000 1.175 40 A CA 1.913 53.938 52.037 -0.019 0.000 0.628 40 A CB -0.208 18.780 19.000 -0.019 0.000 0.814 40 A HN 0.794 nan 8.150 nan 0.000 0.444 41 A N -0.273 122.469 122.820 -0.130 0.000 1.978 41 A HA 0.007 4.348 4.320 0.034 0.000 0.220 41 A C 1.866 179.321 177.584 -0.214 0.000 1.170 41 A CA 2.073 54.009 52.037 -0.169 0.000 0.636 41 A CB -0.756 18.116 19.000 -0.214 0.000 0.810 41 A HN 1.226 nan 8.150 nan 0.000 0.448 42 V N -4.331 115.395 119.914 -0.313 0.000 3.276 42 V HA 0.311 4.451 4.120 0.034 0.000 0.319 42 V C 0.421 176.332 176.094 -0.305 0.000 1.427 42 V CA 0.228 62.262 62.300 -0.444 0.000 1.102 42 V CB -1.383 29.899 31.823 -0.903 0.000 1.020 42 V HN 0.648 nan 8.190 nan 0.000 0.456 43 N N 0.628 119.268 118.700 -0.099 0.000 2.738 43 N HA -0.176 4.584 4.740 0.034 0.000 0.249 43 N C -1.054 174.631 175.510 0.291 0.000 1.047 43 N CA 0.397 53.492 53.050 0.074 0.000 0.707 43 N CB -0.571 37.964 38.487 0.080 0.000 0.937 43 N HN 0.692 nan 8.380 nan 0.000 0.545 44 W N 0.866 122.238 121.300 0.121 0.000 2.520 44 W HA 0.505 5.183 4.660 0.030 0.000 0.323 44 W C -1.801 174.821 176.519 0.170 0.000 1.062 44 W CA -2.172 55.274 57.345 0.167 0.000 1.215 44 W CB 0.310 29.932 29.460 0.270 0.000 1.340 44 W HN 0.092 nan 8.180 nan 0.000 0.516 45 P HA 0.054 nan 4.420 nan 0.000 0.289 45 P C -0.269 177.171 177.300 0.233 0.000 1.299 45 P CA -0.390 62.845 63.100 0.224 0.000 0.766 45 P CB 0.916 32.693 31.700 0.127 0.000 1.226 46 E N 0.090 120.381 120.200 0.153 0.000 2.529 46 E HA 0.116 4.486 4.350 0.034 0.000 0.259 46 E C -0.710 175.875 176.600 -0.026 0.000 0.966 46 E CA 0.567 57.023 56.400 0.093 0.000 0.937 46 E CB -0.144 29.624 29.700 0.113 0.000 0.923 46 E HN 0.251 nan 8.360 nan 0.000 0.468 47 M N 2.066 121.519 119.600 -0.244 0.000 2.643 47 M HA 0.233 4.734 4.480 0.034 0.000 0.276 47 M C -1.038 175.076 176.300 -0.309 0.000 1.200 47 M CA -0.828 54.296 55.300 -0.294 0.000 0.863 47 M CB 2.309 34.705 32.600 -0.339 0.000 1.711 47 M HN 0.160 nan 8.290 nan 0.000 0.492 48 T N 1.977 116.408 114.554 -0.205 0.000 2.799 48 T HA 0.765 5.135 4.350 0.034 0.000 0.286 48 T C -0.980 173.642 174.700 -0.129 0.000 0.973 48 T CA -0.338 61.694 62.100 -0.113 0.000 1.035 48 T CB 0.890 69.668 68.868 -0.150 0.000 0.932 48 T HN 0.574 nan 8.240 nan 0.000 0.469 49 M N 2.256 121.834 119.600 -0.037 0.000 2.550 49 M HA 0.434 4.934 4.480 0.034 0.000 0.292 49 M C -0.963 175.175 176.300 -0.270 0.000 1.221 49 M CA -0.573 54.594 55.300 -0.222 0.000 0.873 49 M CB 2.236 34.651 32.600 -0.310 0.000 1.727 49 M HN 0.383 nan 8.290 nan 0.000 0.459 50 R N 2.493 122.755 120.500 -0.398 0.000 2.234 50 R HA 0.508 4.869 4.340 0.034 0.000 0.324 50 R C -1.435 174.515 176.300 -0.583 0.000 1.054 50 R CA 0.019 55.927 56.100 -0.320 0.000 0.912 50 R CB 0.316 30.488 30.300 -0.215 0.000 1.030 50 R HN 0.449 nan 8.270 nan 0.000 0.455 51 F N 0.023 119.914 119.950 -0.099 0.000 2.523 51 F HA 0.373 4.917 4.527 0.028 0.000 0.329 51 F C 0.684 176.451 175.800 -0.054 0.000 1.061 51 F CA -0.616 57.325 58.000 -0.099 0.000 0.967 51 F CB 2.172 41.065 39.000 -0.178 0.000 1.218 51 F HN 0.234 nan 8.300 nan 0.000 0.480 52 T N 3.144 117.797 114.554 0.165 0.000 2.792 52 T HA 0.548 4.918 4.350 0.034 0.000 0.280 52 T C -0.257 174.509 174.700 0.109 0.000 0.990 52 T CA -0.469 61.690 62.100 0.098 0.000 0.960 52 T CB 0.792 69.705 68.868 0.075 0.000 0.939 52 T HN 0.263 nan 8.240 nan 0.000 0.439 53 I N 3.634 124.248 120.570 0.072 0.000 2.395 53 I HA 0.335 4.526 4.170 0.034 0.000 0.289 53 I C 1.219 177.369 176.117 0.055 0.000 1.023 53 I CA -0.417 60.919 61.300 0.060 0.000 1.350 53 I CB 1.116 39.139 38.000 0.038 0.000 1.409 53 I HN 0.648 nan 8.210 nan 0.000 0.507 54 T N 2.420 117.009 114.554 0.058 0.000 2.949 54 T HA 0.430 4.800 4.350 0.034 0.000 0.287 54 T C -2.131 172.592 174.700 0.039 0.000 1.034 54 T CA -2.046 60.084 62.100 0.049 0.000 1.018 54 T CB 1.916 70.817 68.868 0.056 0.000 1.135 54 T HN 0.243 nan 8.240 nan 0.000 0.532 55 P HA -0.068 nan 4.420 nan 0.000 0.225 55 P C 1.420 178.736 177.300 0.027 0.000 1.148 55 P CA 0.759 63.875 63.100 0.026 0.000 0.779 55 P CB 0.087 31.800 31.700 0.022 0.000 0.780 56 Q N -1.731 118.088 119.800 0.031 0.000 2.356 56 Q HA 0.075 4.436 4.340 0.034 0.000 0.205 56 Q C 0.025 176.047 176.000 0.036 0.000 0.901 56 Q CA 0.571 56.392 55.803 0.030 0.000 0.938 56 Q CB -1.194 27.561 28.738 0.029 0.000 1.081 56 Q HN 0.038 nan 8.270 nan 0.000 0.517 57 T N 3.274 117.854 114.554 0.044 0.000 2.871 57 T HA -0.002 4.368 4.350 0.034 0.000 0.296 57 T C -0.075 174.648 174.700 0.039 0.000 0.998 57 T CA 0.268 62.399 62.100 0.051 0.000 1.162 57 T CB 0.634 69.536 68.868 0.057 0.000 0.947 57 T HN 0.186 nan 8.240 nan 0.000 0.536 58 K N 5.036 125.460 120.400 0.039 0.000 2.262 58 K HA 0.169 4.509 4.320 0.034 0.000 0.288 58 K C -0.143 176.475 176.600 0.031 0.000 1.090 58 K CA -0.386 55.920 56.287 0.030 0.000 0.918 58 K CB 0.163 32.679 32.500 0.027 0.000 1.139 58 K HN 0.426 nan 8.250 nan 0.000 0.462 59 M N 1.928 121.542 119.600 0.024 0.000 2.423 59 M HA 0.268 4.769 4.480 0.034 0.000 0.335 59 M C -0.061 176.248 176.300 0.016 0.000 1.177 59 M CA -0.386 54.926 55.300 0.019 0.000 1.038 59 M CB 1.640 34.249 32.600 0.015 0.000 1.641 59 M HN 0.444 nan 8.290 nan 0.000 0.455 60 S N 0.465 116.173 115.700 0.014 0.000 2.766 60 S HA 0.383 4.873 4.470 0.034 0.000 0.307 60 S C -0.630 173.975 174.600 0.007 0.000 1.121 60 S CA -0.757 57.449 58.200 0.011 0.000 0.980 60 S CB 1.507 64.714 63.200 0.012 0.000 1.159 60 S HN 0.606 nan 8.310 nan 0.000 0.546 61 E N 2.231 122.434 120.200 0.006 0.000 2.415 61 E HA 0.189 4.560 4.350 0.034 0.000 0.260 61 E C -0.530 176.071 176.600 0.002 0.000 1.016 61 E CA 0.014 56.416 56.400 0.004 0.000 0.924 61 E CB -0.012 29.690 29.700 0.004 0.000 0.961 61 E HN 0.439 nan 8.360 nan 0.000 0.459 62 I N 0.883 121.452 120.570 -0.002 0.000 2.686 62 I HA 0.577 4.767 4.170 0.034 0.000 0.295 62 I C -0.981 175.132 176.117 -0.007 0.000 1.114 62 I CA -0.952 60.344 61.300 -0.006 0.000 1.038 62 I CB 1.917 39.908 38.000 -0.015 0.000 1.238 62 I HN 0.379 nan 8.210 nan 0.000 0.420 63 K N 2.552 122.949 120.400 -0.006 0.000 2.395 63 K HA 0.518 4.859 4.320 0.034 0.000 0.247 63 K C -0.507 176.090 176.600 -0.004 0.000 0.973 63 K CA -0.888 55.397 56.287 -0.004 0.000 0.828 63 K CB 2.240 34.740 32.500 -0.001 0.000 1.272 63 K HN 0.634 nan 8.250 nan 0.000 0.439 64 T N 0.892 115.445 114.554 -0.003 0.000 2.905 64 T HA 0.115 4.485 4.350 0.034 0.000 0.299 64 T C 1.193 175.895 174.700 0.005 0.000 1.024 64 T CA 1.724 63.824 62.100 0.001 0.000 1.151 64 T CB 0.188 69.057 68.868 0.001 0.000 0.987 64 T HN 0.926 nan 8.240 nan 0.000 0.535 65 G N 3.153 111.959 108.800 0.009 0.000 2.213 65 G HA2 -0.195 3.785 3.960 0.034 0.000 0.236 65 G HA3 -0.195 3.785 3.960 0.034 0.000 0.236 65 G C -0.117 174.791 174.900 0.013 0.000 0.991 65 G CA -0.294 44.814 45.100 0.014 0.000 0.629 65 G HN 0.680 nan 8.290 nan 0.000 0.517 66 D N 1.030 121.435 120.400 0.008 0.000 2.382 66 D HA 0.389 5.050 4.640 0.034 0.000 0.245 66 D C 0.596 176.903 176.300 0.012 0.000 1.120 66 D CA 0.111 54.116 54.000 0.008 0.000 0.890 66 D CB 1.184 41.986 40.800 0.004 0.000 1.201 66 D HN 0.415 nan 8.370 nan 0.000 0.433 67 K N 1.299 121.709 120.400 0.017 0.000 2.322 67 K HA 0.340 4.681 4.320 0.034 0.000 0.283 67 K C -0.595 176.027 176.600 0.037 0.000 1.042 67 K CA -0.503 55.800 56.287 0.026 0.000 0.958 67 K CB 0.541 33.054 32.500 0.022 0.000 0.984 67 K HN 0.279 nan 8.250 nan 0.000 0.473 68 V N 0.039 119.992 119.914 0.066 0.000 3.007 68 V HA 0.851 4.992 4.120 0.034 0.000 0.311 68 V C -0.980 175.223 176.094 0.182 0.000 1.120 68 V CA -1.134 61.224 62.300 0.096 0.000 0.980 68 V CB 1.582 33.440 31.823 0.057 0.000 1.033 68 V HN 0.829 nan 8.190 nan 0.000 0.429 69 A N 3.418 126.337 122.820 0.164 0.000 2.330 69 A HA 1.035 5.375 4.320 0.034 0.000 0.327 69 A C -0.816 176.910 177.584 0.237 0.000 1.155 69 A CA -0.495 51.627 52.037 0.142 0.000 0.803 69 A CB 0.874 19.900 19.000 0.043 0.000 1.208 69 A HN 1.952 nan 8.150 nan 0.000 0.477 70 F N -0.243 119.683 119.950 -0.040 0.000 2.686 70 F HA 0.722 5.262 4.527 0.021 0.000 0.311 70 F C -1.034 174.765 175.800 -0.003 0.000 1.128 70 F CA -1.344 56.631 58.000 -0.042 0.000 0.946 70 F CB 1.087 40.019 39.000 -0.113 0.000 1.336 70 F HN 0.464 nan 8.300 nan 0.000 0.457 71 N N 0.460 119.247 118.700 0.145 0.000 2.240 71 N HA 0.801 5.561 4.740 0.034 0.000 0.302 71 N C -1.707 173.965 175.510 0.270 0.000 1.106 71 N CA -0.711 52.365 53.050 0.044 0.000 0.778 71 N CB 2.691 41.168 38.487 -0.018 0.000 1.431 71 N HN 0.699 nan 8.380 nan 0.000 0.479 72 F N -1.202 118.781 119.950 0.056 0.000 2.711 72 F HA 0.787 5.326 4.527 0.021 0.000 0.313 72 F C -1.303 174.552 175.800 0.090 0.000 1.141 72 F CA -1.247 56.842 58.000 0.149 0.000 0.941 72 F CB 0.631 39.829 39.000 0.330 0.000 1.349 72 F HN 0.219 nan 8.300 nan 0.000 0.464 73 V N -0.221 119.826 119.914 0.221 0.000 2.864 73 V HA 0.710 4.850 4.120 0.034 0.000 0.314 73 V C -1.144 175.127 176.094 0.296 0.000 1.073 73 V CA -0.805 61.547 62.300 0.088 0.000 0.956 73 V CB 1.607 33.459 31.823 0.048 0.000 1.023 73 V HN 1.051 nan 8.190 nan 0.000 0.435 74 Q N 2.379 122.301 119.800 0.202 0.000 2.331 74 Q HA 0.562 4.922 4.340 0.034 0.000 0.257 74 Q C -0.708 175.377 176.000 0.142 0.000 0.957 74 Q CA 0.038 55.991 55.803 0.250 0.000 0.923 74 Q CB 1.523 30.418 28.738 0.261 0.000 1.212 74 Q HN 0.923 nan 8.270 nan 0.000 0.443 75 Q N 3.615 123.497 119.800 0.137 0.000 2.347 75 Q HA 0.571 4.931 4.340 0.034 0.000 0.265 75 Q C 0.276 176.325 176.000 0.081 0.000 1.024 75 Q CA 0.406 56.263 55.803 0.091 0.000 0.731 75 Q CB 0.904 29.692 28.738 0.084 0.000 1.245 75 Q HN 0.828 nan 8.270 nan 0.000 0.472 76 G N 3.970 112.811 108.800 0.069 0.000 2.660 76 G HA2 -0.407 3.573 3.960 0.034 0.000 0.321 76 G HA3 -0.407 3.573 3.960 0.034 0.000 0.321 76 G C 0.491 175.432 174.900 0.070 0.000 1.246 76 G CA 0.486 45.621 45.100 0.060 0.000 1.000 76 G HN 0.653 nan 8.290 nan 0.000 0.550 77 N N 1.117 119.847 118.700 0.051 0.000 2.314 77 N HA 0.285 5.045 4.740 0.034 0.000 0.200 77 N C 0.337 175.867 175.510 0.033 0.000 1.135 77 N CA 0.364 53.438 53.050 0.040 0.000 0.835 77 N CB 0.085 38.583 38.487 0.019 0.000 0.989 77 N HN 0.463 nan 8.380 nan 0.000 0.478 78 L N 0.027 121.284 121.223 0.056 0.000 2.342 78 L HA 0.419 4.779 4.340 0.034 0.000 0.271 78 L C -0.083 176.854 176.870 0.110 0.000 1.008 78 L CA -0.642 54.229 54.840 0.051 0.000 0.818 78 L CB 1.960 44.052 42.059 0.054 0.000 1.296 78 L HN -0.222 nan 8.230 nan 0.000 0.427 79 S N 3.621 119.369 115.700 0.081 0.000 2.466 79 S HA 0.477 4.968 4.470 0.034 0.000 0.313 79 S C -0.231 174.555 174.600 0.310 0.000 1.078 79 S CA -0.541 57.792 58.200 0.222 0.000 1.115 79 S CB 0.142 63.292 63.200 -0.083 0.000 1.006 79 S HN 0.325 nan 8.310 nan 0.000 0.487 80 L N 4.136 125.564 121.223 0.341 0.000 2.278 80 L HA 0.363 4.724 4.340 0.034 0.000 0.287 80 L C -0.042 177.030 176.870 0.337 0.000 1.072 80 L CA -0.535 54.466 54.840 0.267 0.000 0.819 80 L CB 0.365 42.535 42.059 0.185 0.000 1.176 80 L HN 0.406 nan 8.230 nan 0.000 0.435 81 L N 3.655 125.051 121.223 0.288 0.000 2.453 81 L HA 0.003 4.363 4.340 0.034 0.000 0.272 81 L C 1.332 178.314 176.870 0.187 0.000 1.182 81 L CA 0.450 55.449 54.840 0.264 0.000 0.858 81 L CB 0.785 42.937 42.059 0.156 0.000 1.120 81 L HN 0.735 nan 8.230 nan 0.000 0.474 82 Q N 1.851 121.758 119.800 0.179 0.000 2.259 82 Q HA 0.017 4.377 4.340 0.034 0.000 0.201 82 Q C -0.710 175.341 176.000 0.086 0.000 0.938 82 Q CA 0.789 56.656 55.803 0.106 0.000 0.872 82 Q CB 0.660 29.442 28.738 0.072 0.000 0.971 82 Q HN 0.895 nan 8.270 nan 0.000 0.494 83 D N -1.184 119.279 120.400 0.106 0.000 2.648 83 D HA 0.448 5.109 4.640 0.034 0.000 0.244 83 D C -1.262 175.106 176.300 0.113 0.000 1.244 83 D CA -0.642 53.407 54.000 0.082 0.000 0.772 83 D CB 1.301 42.134 40.800 0.056 0.000 1.379 83 D HN 0.167 nan 8.370 nan 0.000 0.428 84 I N -0.491 120.127 120.570 0.080 0.000 2.787 84 I HA 0.571 4.761 4.170 0.034 0.000 0.294 84 I C -2.085 174.064 176.117 0.052 0.000 1.365 84 I CA -0.454 60.897 61.300 0.085 0.000 1.029 84 I CB 1.629 39.641 38.000 0.020 0.000 1.313 84 I HN 0.759 nan 8.210 nan 0.000 0.431 85 K N 5.268 125.703 120.400 0.058 0.000 2.575 85 K HA 0.519 4.860 4.320 0.034 0.000 0.279 85 K C -1.675 174.949 176.600 0.039 0.000 0.969 85 K CA -0.946 55.363 56.287 0.037 0.000 0.868 85 K CB 1.831 34.349 32.500 0.031 0.000 1.457 85 K HN 0.259 nan 8.250 nan 0.000 0.426 86 V N 1.301 121.231 119.914 0.025 0.000 2.901 86 V HA 0.117 4.258 4.120 0.034 0.000 0.307 86 V C 0.106 176.217 176.094 0.028 0.000 1.084 86 V CA 0.454 62.769 62.300 0.024 0.000 1.184 86 V CB 1.205 33.037 31.823 0.015 0.000 0.941 86 V HN 0.814 nan 8.190 nan 0.000 0.493 87 S N 2.070 117.788 115.700 0.030 0.000 2.595 87 S HA 0.550 5.040 4.470 0.034 0.000 0.281 87 S C -0.499 174.113 174.600 0.019 0.000 1.117 87 S CA -0.748 57.468 58.200 0.026 0.000 0.873 87 S CB 1.904 65.126 63.200 0.036 0.000 1.108 87 S HN 0.857 nan 8.310 nan 0.000 0.477 88 Q N 0.000 119.808 119.800 0.014 0.000 2.315 88 Q HA 0.000 4.360 4.340 0.034 0.000 0.214 88 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 88 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481