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 1gxt_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTSCGVQLRI RGKVQGVGFR PFVWQLAQQL NLHGDVCNDG DGVEVRLRED DATA SEQUENCE PEVFLVQLYQ HCPPLARIDS VEREPFIWSQ LPTEFTIR 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.525 175.510 0.026 0.000 1.280 4 N CA 0.000 53.058 53.050 0.013 0.000 0.885 4 N CB 0.000 38.492 38.487 0.008 0.000 1.341 5 T N -1.184 113.389 114.554 0.032 0.000 2.899 5 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 5 T C 0.295 175.017 174.700 0.036 0.000 1.033 5 T CA -0.077 62.052 62.100 0.049 0.000 1.084 5 T CB 0.395 69.283 68.868 0.034 0.000 0.979 5 T HN 0.995 nan 8.240 nan 0.000 0.532 6 S N -0.002 115.736 115.700 0.062 0.000 2.556 6 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 6 S C -0.668 173.947 174.600 0.026 0.000 1.135 6 S CA -1.114 57.112 58.200 0.044 0.000 0.858 6 S CB 0.871 64.093 63.200 0.036 0.000 1.114 6 S HN 0.991 nan 8.310 nan 0.000 0.468 7 C N 2.167 121.458 119.300 -0.015 0.000 2.514 7 C HA 0.816 5.276 4.460 -0.000 0.000 0.392 7 C C 1.212 176.165 174.990 -0.062 0.000 1.294 7 C CA 0.631 59.593 59.018 -0.095 0.000 1.957 7 C CB -0.471 27.233 27.740 -0.060 0.000 2.541 7 C HN 1.065 nan 8.230 nan 0.000 0.569 8 G N 2.249 110.858 108.800 -0.318 0.000 3.013 8 G HA2 0.677 4.637 3.960 -0.000 0.000 0.278 8 G HA3 0.677 4.637 3.960 -0.000 0.000 0.278 8 G C -1.384 173.454 174.900 -0.102 0.000 1.353 8 G CA -0.282 44.681 45.100 -0.228 0.000 1.043 8 G HN 0.758 nan 8.290 nan 0.000 0.523 9 V N -0.543 119.482 119.914 0.186 0.000 2.638 9 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 9 V C -1.117 175.181 176.094 0.340 0.000 1.052 9 V CA -0.696 61.755 62.300 0.251 0.000 0.885 9 V CB 1.830 33.746 31.823 0.155 0.000 0.999 9 V HN 0.796 nan 8.190 nan 0.000 0.424 10 Q N 6.198 126.131 119.800 0.222 0.000 2.307 10 Q HA 0.659 4.999 4.340 -0.000 0.000 0.262 10 Q C -1.298 174.727 176.000 0.041 0.000 0.961 10 Q CA -0.405 55.405 55.803 0.013 0.000 0.882 10 Q CB 2.352 30.967 28.738 -0.205 0.000 1.264 10 Q HN 0.666 nan 8.270 nan 0.000 0.446 11 L N 2.246 123.497 121.223 0.048 0.000 2.322 11 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 11 L C -0.252 176.656 176.870 0.065 0.000 1.014 11 L CA -0.722 54.166 54.840 0.080 0.000 0.815 11 L CB 1.594 43.736 42.059 0.139 0.000 1.247 11 L HN 0.448 nan 8.230 nan 0.000 0.421 12 R N 3.702 124.235 120.500 0.056 0.000 2.288 12 R HA 0.623 4.963 4.340 -0.000 0.000 0.326 12 R C -1.262 175.067 176.300 0.047 0.000 0.959 12 R CA -0.354 55.770 56.100 0.040 0.000 0.834 12 R CB 0.819 31.126 30.300 0.012 0.000 1.157 12 R HN 0.603 nan 8.270 nan 0.000 0.470 13 I N 4.785 125.385 120.570 0.050 0.000 2.362 13 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 13 I C 0.067 176.150 176.117 -0.056 0.000 0.994 13 I CA -0.652 60.661 61.300 0.021 0.000 1.158 13 I CB 1.657 39.717 38.000 0.100 0.000 1.315 13 I HN 0.469 nan 8.210 nan 0.000 0.451 14 R N 3.934 124.397 120.500 -0.061 0.000 2.803 14 R HA 0.893 5.233 4.340 -0.000 0.000 0.276 14 R C 0.048 176.288 176.300 -0.099 0.000 0.978 14 R CA -0.761 55.292 56.100 -0.078 0.000 0.939 14 R CB 2.312 32.592 30.300 -0.034 0.000 1.179 14 R HN 0.869 nan 8.270 nan 0.000 0.472 15 G N 1.165 109.898 108.800 -0.112 0.000 2.366 15 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.190 15 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.190 15 G C -1.510 173.317 174.900 -0.120 0.000 1.299 15 G CA -0.839 44.201 45.100 -0.101 0.000 1.056 15 G HN 0.399 nan 8.290 nan 0.000 0.468 16 K N 0.949 121.277 120.400 -0.120 0.000 2.206 16 K HA 0.514 4.834 4.320 -0.000 0.000 0.268 16 K C 0.533 177.024 176.600 -0.182 0.000 1.111 16 K CA 0.196 56.419 56.287 -0.106 0.000 0.955 16 K CB 0.289 32.756 32.500 -0.055 0.000 1.406 16 K HN 1.131 nan 8.250 nan 0.000 0.427 17 V N 1.239 121.014 119.914 -0.231 0.000 3.172 17 V HA 0.184 4.304 4.120 -0.000 0.000 0.343 17 V C -0.828 175.184 176.094 -0.137 0.000 1.429 17 V CA -0.565 61.477 62.300 -0.430 0.000 1.149 17 V CB -0.321 31.021 31.823 -0.800 0.000 1.106 17 V HN 0.688 nan 8.190 nan 0.000 0.526 18 Q N -0.459 119.317 119.800 -0.039 0.000 2.345 18 Q HA 0.683 5.023 4.340 -0.000 0.000 0.275 18 Q C 0.387 176.407 176.000 0.034 0.000 1.063 18 Q CA -0.505 55.313 55.803 0.025 0.000 0.819 18 Q CB 1.767 30.510 28.738 0.007 0.000 1.356 18 Q HN 1.126 nan 8.270 nan 0.000 0.418 19 G N 0.980 109.812 108.800 0.053 0.000 2.153 19 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 19 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 19 G C 0.378 175.310 174.900 0.053 0.000 0.994 19 G CA 0.640 45.766 45.100 0.044 0.000 0.698 19 G HN 1.453 nan 8.290 nan 0.000 0.521 20 V N -4.204 115.762 119.914 0.086 0.000 3.337 20 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 20 V C 1.579 177.742 176.094 0.116 0.000 1.505 20 V CA 1.011 63.365 62.300 0.090 0.000 1.072 20 V CB 0.148 32.026 31.823 0.091 0.000 0.929 20 V HN 2.137 nan 8.190 nan 0.000 0.455 21 G N 0.431 109.311 108.800 0.133 0.000 2.147 21 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.244 21 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.244 21 G C 0.248 175.273 174.900 0.208 0.000 1.005 21 G CA 0.644 45.826 45.100 0.137 0.000 0.713 21 G HN 0.579 nan 8.290 nan 0.000 0.515 22 F N 0.540 120.568 119.950 0.131 0.000 2.163 22 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 22 F C 2.776 178.743 175.800 0.278 0.000 1.094 22 F CA 2.011 60.142 58.000 0.218 0.000 1.290 22 F CB -0.107 38.986 39.000 0.155 0.000 1.017 22 F HN 0.213 nan 8.300 nan 0.000 0.483 23 R N -0.110 120.597 120.500 0.345 0.000 2.081 23 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 23 R C -0.530 175.919 176.300 0.247 0.000 1.131 23 R CA 1.868 58.136 56.100 0.280 0.000 0.960 23 R CB -1.873 28.561 30.300 0.223 0.000 0.856 23 R HN 0.269 nan 8.270 nan 0.000 0.436 24 P HA -0.177 nan 4.420 nan 0.000 0.216 24 P C 0.998 178.456 177.300 0.263 0.000 1.150 24 P CA 1.016 64.236 63.100 0.200 0.000 0.837 24 P CB -0.069 31.700 31.700 0.114 0.000 0.786 25 F N 0.475 120.435 119.950 0.017 0.000 2.095 25 F HA -0.197 4.331 4.527 0.000 0.000 0.298 25 F C 1.908 177.657 175.800 -0.086 0.000 1.104 25 F CA 1.415 59.364 58.000 -0.085 0.000 1.232 25 F CB -1.098 37.737 39.000 -0.275 0.000 0.987 25 F HN -0.298 nan 8.300 nan 0.000 0.475 26 V N -0.378 119.380 119.914 -0.260 0.000 2.332 26 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 26 V C 2.132 178.166 176.094 -0.100 0.000 1.055 26 V CA 2.106 64.274 62.300 -0.221 0.000 1.038 26 V CB -1.255 30.641 31.823 0.122 0.000 0.651 26 V HN 0.698 nan 8.190 nan 0.000 0.450 27 W N 0.846 122.128 121.300 -0.030 0.000 2.335 27 W HA -0.303 4.356 4.660 -0.000 0.000 0.311 27 W C 2.649 179.082 176.519 -0.143 0.000 1.213 27 W CA 2.260 59.620 57.345 0.025 0.000 1.274 27 W CB -0.223 29.337 29.460 0.166 0.000 1.148 27 W HN 0.229 nan 8.180 nan 0.000 0.498 28 Q N 0.430 120.293 119.800 0.105 0.000 2.079 28 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 28 Q C 2.075 177.882 176.000 -0.323 0.000 0.974 28 Q CA 2.085 57.836 55.803 -0.087 0.000 0.840 28 Q CB -0.985 27.828 28.738 0.126 0.000 0.898 28 Q HN 0.397 nan 8.270 nan 0.000 0.430 29 L N 0.192 121.184 121.223 -0.384 0.000 2.046 29 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 29 L C 2.100 178.752 176.870 -0.364 0.000 1.077 29 L CA 2.287 56.885 54.840 -0.403 0.000 0.747 29 L CB -1.254 40.439 42.059 -0.608 0.000 0.896 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -1.302 121.199 122.820 -0.533 0.000 1.933 30 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 30 A C 2.129 179.333 177.584 -0.633 0.000 1.175 30 A CA 1.511 53.106 52.037 -0.737 0.000 0.628 30 A CB -0.478 17.542 19.000 -1.633 0.000 0.814 30 A HN 0.596 nan 8.150 nan 0.000 0.444 31 Q N -0.225 119.148 119.800 -0.713 0.000 2.050 31 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 31 Q C 2.166 177.941 176.000 -0.376 0.000 0.980 31 Q CA 1.925 57.366 55.803 -0.604 0.000 0.840 31 Q CB -0.538 27.712 28.738 -0.813 0.000 0.898 31 Q HN 0.840 nan 8.270 nan 0.000 0.424 32 Q N 0.103 119.711 119.800 -0.320 0.000 2.135 32 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 32 Q C 1.911 177.803 176.000 -0.179 0.000 0.981 32 Q CA 0.898 56.574 55.803 -0.211 0.000 0.856 32 Q CB -0.029 28.598 28.738 -0.185 0.000 0.902 32 Q HN 0.299 nan 8.270 nan 0.000 0.425 33 L N 0.240 121.342 121.223 -0.202 0.000 2.592 33 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 33 L C 0.207 176.976 176.870 -0.168 0.000 1.127 33 L CA -0.295 54.456 54.840 -0.149 0.000 0.884 33 L CB -0.047 41.950 42.059 -0.103 0.000 1.065 33 L HN 0.279 nan 8.230 nan 0.000 0.457 34 N N 1.007 119.567 118.700 -0.233 0.000 2.738 34 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 34 N C -0.702 174.586 175.510 -0.369 0.000 1.047 34 N CA 0.570 53.471 53.050 -0.248 0.000 0.707 34 N CB -1.248 37.180 38.487 -0.099 0.000 0.937 34 N HN 0.261 nan 8.380 nan 0.000 0.545 35 L N 0.236 121.167 121.223 -0.487 0.000 2.375 35 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 35 L C 0.326 176.780 176.870 -0.693 0.000 1.058 35 L CA -0.853 53.713 54.840 -0.457 0.000 0.803 35 L CB 1.269 43.125 42.059 -0.337 0.000 1.212 35 L HN 0.223 nan 8.230 nan 0.000 0.451 36 H N -0.115 118.981 119.070 0.044 0.000 2.690 36 H HA 0.829 5.385 4.556 -0.000 0.000 0.368 36 H C 0.259 175.658 175.328 0.119 0.000 1.150 36 H CA 0.052 56.144 56.048 0.074 0.000 1.174 36 H CB 2.073 31.775 29.762 -0.101 0.000 1.684 36 H HN 0.802 nan 8.280 nan 0.000 0.538 37 G N 1.480 110.363 108.800 0.137 0.000 2.288 37 G HA2 0.291 4.251 3.960 -0.000 0.000 0.227 37 G HA3 0.291 4.251 3.960 -0.000 0.000 0.227 37 G C -1.736 172.934 174.900 -0.383 0.000 1.339 37 G CA -0.240 44.928 45.100 0.113 0.000 1.057 37 G HN 0.877 nan 8.290 nan 0.000 0.470 38 D N -2.144 118.017 120.400 -0.399 0.000 2.639 38 D HA 0.670 5.310 4.640 -0.000 0.000 0.271 38 D C -1.239 174.867 176.300 -0.324 0.000 1.254 38 D CA -0.296 53.294 54.000 -0.684 0.000 0.810 38 D CB 1.895 42.562 40.800 -0.221 0.000 1.351 38 D HN 1.322 nan 8.370 nan 0.000 0.427 39 V N -0.967 118.839 119.914 -0.179 0.000 2.789 39 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 39 V C -1.341 174.796 176.094 0.073 0.000 1.073 39 V CA -0.408 61.954 62.300 0.103 0.000 0.921 39 V CB 1.273 33.301 31.823 0.342 0.000 1.009 39 V HN 1.238 nan 8.190 nan 0.000 0.426 40 C N 5.497 124.847 119.300 0.085 0.000 3.239 40 C HA 0.634 5.094 4.460 -0.000 0.000 0.317 40 C C -1.446 173.588 174.990 0.072 0.000 1.310 40 C CA -0.670 58.385 59.018 0.062 0.000 1.371 40 C CB 1.776 29.526 27.740 0.017 0.000 1.714 40 C HN 0.976 nan 8.230 nan 0.000 0.473 41 N N 2.079 120.815 118.700 0.060 0.000 2.469 41 N HA 0.336 5.076 4.740 -0.000 0.000 0.253 41 N C -0.280 175.241 175.510 0.019 0.000 0.970 41 N CA -0.014 53.064 53.050 0.045 0.000 0.940 41 N CB 1.289 39.808 38.487 0.053 0.000 1.128 41 N HN 0.862 nan 8.380 nan 0.000 0.503 42 D N 2.222 122.625 120.400 0.005 0.000 2.462 42 D HA 0.230 4.870 4.640 -0.000 0.000 0.221 42 D C 1.078 177.372 176.300 -0.010 0.000 1.173 42 D CA 0.039 54.034 54.000 -0.007 0.000 0.831 42 D CB -0.234 40.554 40.800 -0.020 0.000 1.001 42 D HN 0.691 nan 8.370 nan 0.000 0.499 43 G N 0.752 109.547 108.800 -0.007 0.000 2.195 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 43 G C 0.152 175.043 174.900 -0.015 0.000 0.984 43 G CA 0.151 45.244 45.100 -0.011 0.000 0.633 43 G HN 0.482 nan 8.290 nan 0.000 0.525 44 D N 0.385 120.775 120.400 -0.017 0.000 2.963 44 D HA 0.542 5.182 4.640 -0.000 0.000 0.361 44 D C 1.087 177.373 176.300 -0.023 0.000 1.317 44 D CA 1.297 55.285 54.000 -0.020 0.000 0.832 44 D CB -0.273 40.516 40.800 -0.019 0.000 1.135 44 D HN 1.524 nan 8.370 nan 0.000 0.476 45 G N -0.457 108.325 108.800 -0.030 0.000 2.615 45 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 45 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 45 G C -0.882 174.010 174.900 -0.014 0.000 1.339 45 G CA -0.326 44.748 45.100 -0.044 0.000 0.884 45 G HN 0.365 nan 8.290 nan 0.000 0.559 46 V N 1.077 120.990 119.914 -0.001 0.000 2.394 46 V HA 0.587 4.707 4.120 -0.000 0.000 0.282 46 V C 0.437 176.587 176.094 0.093 0.000 1.031 46 V CA 0.005 62.354 62.300 0.083 0.000 0.881 46 V CB 1.438 33.373 31.823 0.186 0.000 0.982 46 V HN 0.817 nan 8.190 nan 0.000 0.451 47 E N 3.900 124.143 120.200 0.073 0.000 2.156 47 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 47 E C -1.492 175.154 176.600 0.077 0.000 0.965 47 E CA -0.465 55.959 56.400 0.041 0.000 0.789 47 E CB 1.788 31.469 29.700 -0.032 0.000 1.098 47 E HN 0.481 nan 8.360 nan 0.000 0.397 48 V N 5.737 125.704 119.914 0.089 0.000 2.409 48 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 48 V C -0.230 175.906 176.094 0.070 0.000 1.020 48 V CA -0.715 61.656 62.300 0.117 0.000 0.848 48 V CB 1.431 33.324 31.823 0.117 0.000 0.990 48 V HN 0.676 nan 8.190 nan 0.000 0.430 49 R N 5.328 125.895 120.500 0.111 0.000 2.338 49 R HA 0.784 5.124 4.340 -0.000 0.000 0.317 49 R C -1.281 175.306 176.300 0.479 0.000 0.968 49 R CA -0.582 55.637 56.100 0.198 0.000 0.849 49 R CB 1.791 32.084 30.300 -0.012 0.000 1.128 49 R HN 0.556 nan 8.270 nan 0.000 0.448 50 L N 1.988 123.526 121.223 0.525 0.000 2.370 50 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 50 L C 1.345 178.567 176.870 0.587 0.000 1.002 50 L CA -0.779 54.328 54.840 0.444 0.000 0.818 50 L CB 2.427 44.569 42.059 0.138 0.000 1.325 50 L HN 0.612 nan 8.230 nan 0.000 0.418 51 R N 0.612 121.303 120.500 0.318 0.000 2.093 51 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 51 R C -0.023 176.350 176.300 0.121 0.000 1.101 51 R CA 0.758 56.939 56.100 0.133 0.000 0.979 51 R CB 0.425 30.636 30.300 -0.148 0.000 0.877 51 R HN 0.632 nan 8.270 nan 0.000 0.441 52 E N 0.773 121.033 120.200 0.100 0.000 2.254 52 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 52 E C -0.989 175.651 176.600 0.066 0.000 1.051 52 E CA -0.561 55.878 56.400 0.065 0.000 0.902 52 E CB 0.713 30.439 29.700 0.043 0.000 1.168 52 E HN 0.061 nan 8.360 nan 0.000 0.423 53 D N 2.231 122.664 120.400 0.055 0.000 2.458 53 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 53 D C -1.496 174.846 176.300 0.070 0.000 1.146 53 D CA -0.843 53.194 54.000 0.062 0.000 0.877 53 D CB 0.660 41.491 40.800 0.053 0.000 1.176 53 D HN 0.232 nan 8.370 nan 0.000 0.461 54 P HA 0.052 nan 4.420 nan 0.000 0.255 54 P C 0.561 177.971 177.300 0.184 0.000 1.248 54 P CA 0.287 63.464 63.100 0.129 0.000 0.807 54 P CB 0.707 32.486 31.700 0.133 0.000 1.150 55 E N 0.267 120.546 120.200 0.131 0.000 2.047 55 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 55 E C 2.092 178.765 176.600 0.122 0.000 0.987 55 E CA 1.130 57.605 56.400 0.124 0.000 0.799 55 E CB -1.120 28.632 29.700 0.086 0.000 0.752 55 E HN 0.007 nan 8.360 nan 0.000 0.449 56 V N 0.799 120.775 119.914 0.104 0.000 2.343 56 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 56 V C 1.989 178.131 176.094 0.081 0.000 1.051 56 V CA 1.774 64.121 62.300 0.077 0.000 1.036 56 V CB -0.568 31.287 31.823 0.053 0.000 0.654 56 V HN 0.245 nan 8.190 nan 0.000 0.451 57 F N 0.509 120.445 119.950 -0.024 0.000 2.087 57 F HA -0.278 4.249 4.527 0.000 0.000 0.299 57 F C 2.093 177.884 175.800 -0.015 0.000 1.100 57 F CA 2.120 60.083 58.000 -0.062 0.000 1.226 57 F CB -0.314 38.633 39.000 -0.088 0.000 0.983 57 F HN 0.122 nan 8.300 nan 0.000 0.479 58 L N -0.137 121.161 121.223 0.125 0.000 2.056 58 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 58 L C 2.321 179.258 176.870 0.112 0.000 1.078 58 L CA 1.427 56.315 54.840 0.080 0.000 0.749 58 L CB -0.894 41.300 42.059 0.224 0.000 0.901 58 L HN 0.091 nan 8.230 nan 0.000 0.433 59 V N -0.405 119.577 119.914 0.113 0.000 2.282 59 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 59 V C 2.484 178.620 176.094 0.070 0.000 1.057 59 V CA 2.233 64.599 62.300 0.110 0.000 1.032 59 V CB -0.652 31.209 31.823 0.064 0.000 0.645 59 V HN 0.577 nan 8.190 nan 0.000 0.447 60 Q N -1.090 118.708 119.800 -0.004 0.000 2.311 60 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 60 Q C 2.195 178.197 176.000 0.003 0.000 0.954 60 Q CA 0.902 56.730 55.803 0.041 0.000 0.885 60 Q CB -0.126 28.632 28.738 0.034 0.000 0.963 60 Q HN 0.579 nan 8.270 nan 0.000 0.471 61 L N -0.193 120.888 121.223 -0.236 0.000 1.989 61 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 61 L C 1.892 178.801 176.870 0.064 0.000 1.071 61 L CA 1.796 56.514 54.840 -0.204 0.000 0.749 61 L CB -0.395 41.356 42.059 -0.515 0.000 0.890 61 L HN 0.120 nan 8.230 nan 0.000 0.431 62 Y N -0.939 119.370 120.300 0.016 0.000 2.163 62 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 62 Y C 2.728 178.594 175.900 -0.057 0.000 1.136 62 Y CA 1.269 59.376 58.100 0.012 0.000 1.147 62 Y CB -0.224 38.233 38.460 -0.005 0.000 0.987 62 Y HN 0.235 nan 8.280 nan 0.000 0.509 63 Q N -0.724 119.083 119.800 0.012 0.000 2.167 63 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 63 Q C 0.956 176.696 176.000 -0.434 0.000 0.970 63 Q CA 1.357 57.000 55.803 -0.267 0.000 0.855 63 Q CB -0.166 28.292 28.738 -0.466 0.000 0.911 63 Q HN 0.642 nan 8.270 nan 0.000 0.438 64 H N -1.670 117.460 119.070 0.100 0.000 2.592 64 H HA 0.123 4.679 4.556 -0.000 0.000 0.279 64 H C 0.202 175.455 175.328 -0.125 0.000 1.089 64 H CA -0.696 55.396 56.048 0.074 0.000 1.150 64 H CB -0.255 29.612 29.762 0.175 0.000 1.575 64 H HN 0.108 nan 8.280 nan 0.000 0.547 65 C N 4.109 123.345 119.300 -0.107 0.000 2.378 65 C HA 0.004 4.464 4.460 -0.000 0.000 0.395 65 C C -1.617 173.121 174.990 -0.420 0.000 1.476 65 C CA -0.818 57.980 59.018 -0.368 0.000 1.541 65 C CB -0.158 27.559 27.740 -0.039 0.000 2.524 65 C HN 0.264 nan 8.230 nan 0.000 0.595 66 P HA 0.131 nan 4.420 nan 0.000 0.269 66 P C -1.721 175.495 177.300 -0.140 0.000 1.217 66 P CA -0.819 62.077 63.100 -0.340 0.000 0.783 66 P CB 0.161 31.675 31.700 -0.309 0.000 0.898 67 P HA -0.058 nan 4.420 nan 0.000 0.219 67 P C 1.180 178.467 177.300 -0.022 0.000 1.150 67 P CA 1.448 64.524 63.100 -0.040 0.000 0.814 67 P CB 0.070 31.755 31.700 -0.026 0.000 0.787 68 L N -1.373 119.841 121.223 -0.015 0.000 2.418 68 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 68 L C 1.567 178.442 176.870 0.008 0.000 1.125 68 L CA -0.091 54.749 54.840 0.000 0.000 0.835 68 L CB -0.575 41.489 42.059 0.009 0.000 0.953 68 L HN -0.095 nan 8.230 nan 0.000 0.454 69 A N 0.594 123.425 122.820 0.018 0.000 2.257 69 A HA 0.596 4.916 4.320 -0.000 0.000 0.289 69 A C 0.066 177.659 177.584 0.016 0.000 1.095 69 A CA -0.261 51.801 52.037 0.042 0.000 0.836 69 A CB 0.713 19.823 19.000 0.183 0.000 1.111 69 A HN 0.243 nan 8.150 nan 0.000 0.497 70 R N 0.765 121.258 120.500 -0.011 0.000 2.508 70 R HA 0.454 4.793 4.340 -0.000 0.000 0.283 70 R C -2.033 174.250 176.300 -0.028 0.000 1.120 70 R CA -0.388 55.711 56.100 -0.002 0.000 0.958 70 R CB 0.969 31.265 30.300 -0.007 0.000 1.215 70 R HN 0.693 nan 8.270 nan 0.000 0.427 71 I N 4.564 125.152 120.570 0.029 0.000 2.304 71 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 71 I C 0.215 176.376 176.117 0.075 0.000 1.018 71 I CA -0.315 60.997 61.300 0.021 0.000 1.260 71 I CB 1.578 39.611 38.000 0.056 0.000 1.390 71 I HN 0.618 nan 8.210 nan 0.000 0.475 72 D N 2.976 123.396 120.400 0.034 0.000 2.324 72 D HA 0.049 4.689 4.640 -0.000 0.000 0.212 72 D C 0.363 176.712 176.300 0.081 0.000 0.984 72 D CA 0.801 54.831 54.000 0.050 0.000 0.885 72 D CB 0.518 41.326 40.800 0.013 0.000 0.996 72 D HN 0.583 nan 8.370 nan 0.000 0.505 73 S N -0.869 114.877 115.700 0.078 0.000 2.552 73 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 73 S C -1.166 173.488 174.600 0.089 0.000 1.150 73 S CA -0.897 57.363 58.200 0.100 0.000 0.849 73 S CB 2.178 65.414 63.200 0.060 0.000 1.113 73 S HN -0.181 nan 8.310 nan 0.000 0.458 74 V N 1.614 121.607 119.914 0.131 0.000 2.623 74 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 74 V C -0.666 175.493 176.094 0.107 0.000 1.054 74 V CA -0.529 61.833 62.300 0.104 0.000 0.882 74 V CB 1.583 33.465 31.823 0.098 0.000 1.002 74 V HN 0.987 nan 8.190 nan 0.000 0.424 75 E N 3.782 124.030 120.200 0.080 0.000 2.207 75 E HA 0.750 5.100 4.350 -0.000 0.000 0.270 75 E C -0.685 175.958 176.600 0.072 0.000 0.927 75 E CA -0.984 55.457 56.400 0.070 0.000 0.799 75 E CB 2.629 32.356 29.700 0.046 0.000 1.172 75 E HN 0.754 nan 8.360 nan 0.000 0.404 76 R N 0.934 121.477 120.500 0.071 0.000 2.744 76 R HA 0.543 4.882 4.340 -0.000 0.000 0.279 76 R C -1.003 175.335 176.300 0.062 0.000 0.977 76 R CA -0.884 55.261 56.100 0.075 0.000 0.906 76 R CB 1.865 32.220 30.300 0.093 0.000 1.197 76 R HN 0.627 nan 8.270 nan 0.000 0.463 77 E N 1.793 122.033 120.200 0.067 0.000 2.392 77 E HA 0.521 4.871 4.350 -0.000 0.000 0.279 77 E C -2.941 173.724 176.600 0.107 0.000 0.964 77 E CA -2.456 53.984 56.400 0.066 0.000 0.777 77 E CB 2.794 32.520 29.700 0.042 0.000 1.249 77 E HN 0.380 nan 8.360 nan 0.000 0.449 78 P HA 0.325 nan 4.420 nan 0.000 0.279 78 P C -0.945 176.466 177.300 0.186 0.000 1.252 78 P CA -0.275 62.889 63.100 0.107 0.000 0.811 78 P CB 0.346 32.072 31.700 0.043 0.000 1.035 79 F N -0.609 119.279 119.950 -0.104 0.000 2.779 79 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 79 F C -1.755 173.948 175.800 -0.162 0.000 1.164 79 F CA -1.362 56.549 58.000 -0.147 0.000 0.924 79 F CB 0.781 39.650 39.000 -0.219 0.000 1.348 79 F HN -0.048 nan 8.300 nan 0.000 0.467 80 I N 1.963 122.334 120.570 -0.332 0.000 2.339 80 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 80 I C -1.012 174.885 176.117 -0.368 0.000 0.994 80 I CA -0.829 60.254 61.300 -0.362 0.000 1.191 80 I CB 0.952 38.899 38.000 -0.090 0.000 1.343 80 I HN 0.714 nan 8.210 nan 0.000 0.458 81 W N 4.852 125.917 121.300 -0.393 0.000 2.210 81 W HA 0.079 4.739 4.660 -0.000 0.000 0.330 81 W C 1.807 178.310 176.519 -0.026 0.000 1.334 81 W CA -0.077 57.201 57.345 -0.112 0.000 1.227 81 W CB 0.765 30.147 29.460 -0.130 0.000 1.178 81 W HN 0.683 nan 8.180 nan 0.000 0.560 82 S N 1.394 117.264 115.700 0.284 0.000 2.414 82 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 82 S C 0.397 175.089 174.600 0.152 0.000 1.022 82 S CA 0.549 58.852 58.200 0.171 0.000 0.958 82 S CB 0.091 63.376 63.200 0.141 0.000 0.797 82 S HN 0.585 nan 8.310 nan 0.000 0.493 83 Q N -0.111 119.807 119.800 0.197 0.000 2.309 83 Q HA 0.618 4.958 4.340 -0.000 0.000 0.273 83 Q C -1.560 174.462 176.000 0.036 0.000 1.040 83 Q CA -0.295 55.562 55.803 0.090 0.000 0.834 83 Q CB 2.171 30.944 28.738 0.057 0.000 1.345 83 Q HN 0.334 nan 8.270 nan 0.000 0.414 84 L N 4.021 125.180 121.223 -0.105 0.000 2.426 84 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 84 L C -1.801 174.837 176.870 -0.387 0.000 1.169 84 L CA -1.532 53.094 54.840 -0.356 0.000 0.836 84 L CB 0.258 42.134 42.059 -0.304 0.000 1.112 84 L HN 0.459 nan 8.230 nan 0.000 0.465 85 P HA 0.118 nan 4.420 nan 0.000 0.278 85 P C 0.003 177.139 177.300 -0.274 0.000 1.238 85 P CA -0.393 62.460 63.100 -0.411 0.000 0.794 85 P CB 1.220 32.575 31.700 -0.575 0.000 0.955 86 T N -1.880 112.584 114.554 -0.150 0.000 3.044 86 T HA 0.293 4.643 4.350 -0.000 0.000 0.260 86 T C 0.264 175.001 174.700 0.062 0.000 1.019 86 T CA -0.092 61.927 62.100 -0.135 0.000 0.921 86 T CB 0.137 68.945 68.868 -0.101 0.000 1.053 86 T HN 0.453 nan 8.240 nan 0.000 0.533 87 E N -0.224 120.065 120.200 0.148 0.000 2.458 87 E HA 0.572 4.922 4.350 -0.000 0.000 0.278 87 E C -2.125 174.584 176.600 0.181 0.000 1.004 87 E CA -1.065 55.458 56.400 0.204 0.000 0.823 87 E CB 1.754 31.530 29.700 0.127 0.000 1.396 87 E HN 0.156 nan 8.360 nan 0.000 0.463 88 F N 0.967 120.928 119.950 0.018 0.000 2.449 88 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 88 F C -0.678 175.232 175.800 0.184 0.000 1.127 88 F CA 0.048 58.046 58.000 -0.003 0.000 0.975 88 F CB 1.724 40.601 39.000 -0.204 0.000 1.146 88 F HN 0.200 nan 8.300 nan 0.000 0.444 89 T N 6.601 120.974 114.554 -0.303 0.000 2.906 89 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 89 T C -0.538 174.117 174.700 -0.075 0.000 1.061 89 T CA -0.578 61.528 62.100 0.010 0.000 1.000 89 T CB 1.461 70.325 68.868 -0.006 0.000 1.103 89 T HN 0.370 nan 8.240 nan 0.000 0.486 90 I N 3.993 124.606 120.570 0.072 0.000 2.352 90 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 90 I C 0.726 176.845 176.117 0.003 0.000 1.036 90 I CA -0.430 60.900 61.300 0.049 0.000 1.336 90 I CB 0.612 38.640 38.000 0.048 0.000 1.407 90 I HN 0.536 nan 8.210 nan 0.000 0.497 91 R N 0.000 120.500 120.500 -0.000 0.000 2.786 91 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 91 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 91 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535