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 1y69_1_U DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.715 177.584 0.218 0.000 1.274 2 A CA 0.000 52.124 52.037 0.145 0.000 0.836 2 A CB 0.000 19.041 19.000 0.067 0.000 0.831 3 H N -0.559 118.511 119.070 0.001 0.000 2.905 3 H HA 0.636 5.192 4.556 0.000 0.000 0.280 3 H C -1.208 174.120 175.328 0.001 0.000 1.445 3 H CA -0.333 55.716 56.048 0.001 0.000 1.165 3 H CB 0.988 30.750 29.762 0.001 0.000 1.857 3 H HN 0.727 nan 8.280 nan 0.000 0.567 4 K N 0.495 120.850 120.400 -0.075 0.000 3.084 4 K HA 0.423 4.743 4.320 0.000 0.000 0.210 4 K C -0.529 176.025 176.600 -0.077 0.000 1.137 4 K CA -0.548 55.665 56.287 -0.122 0.000 1.010 4 K CB 1.065 33.543 32.500 -0.037 0.000 0.806 4 K HN 0.300 nan 8.250 nan 0.000 0.460 5 K N 0.274 120.615 120.400 -0.099 0.000 2.797 5 K HA 0.350 4.670 4.320 0.000 0.000 0.234 5 K C -0.302 176.333 176.600 0.059 0.000 1.805 5 K CA 0.669 56.990 56.287 0.057 0.000 1.052 5 K CB 1.343 33.954 32.500 0.185 0.000 2.129 5 K HN 0.324 nan 8.250 nan 0.000 0.412 6 G N -0.769 108.212 108.800 0.302 0.000 2.442 6 G HA2 0.268 4.228 3.960 0.000 0.000 0.296 6 G HA3 0.268 4.228 3.960 0.000 0.000 0.296 6 G C -0.548 174.633 174.900 0.468 0.000 1.564 6 G CA -0.568 44.723 45.100 0.318 0.000 0.828 6 G HN -0.019 nan 8.290 nan 0.000 0.571 7 V N 0.130 120.206 119.914 0.270 0.000 2.951 7 V HA 0.396 4.516 4.120 0.000 0.000 0.255 7 V C 1.500 177.611 176.094 0.028 0.000 1.088 7 V CA 2.040 64.399 62.300 0.099 0.000 1.109 7 V CB 0.118 32.000 31.823 0.098 0.000 0.724 7 V HN 1.212 nan 8.190 nan 0.000 0.471 8 G N -0.767 108.061 108.800 0.046 0.000 2.718 8 G HA2 0.476 4.436 3.960 0.000 0.000 0.295 8 G HA3 0.476 4.436 3.960 0.000 0.000 0.295 8 G C -0.639 174.276 174.900 0.025 0.000 1.421 8 G CA 0.047 45.160 45.100 0.022 0.000 0.902 8 G HN 0.180 nan 8.290 nan 0.000 0.501 9 S N 0.770 116.479 115.700 0.015 0.000 2.549 9 S HA 0.546 5.016 4.470 0.000 0.000 0.283 9 S C 0.791 175.399 174.600 0.014 0.000 1.320 9 S CA -0.238 57.971 58.200 0.015 0.000 1.058 9 S CB 1.236 64.441 63.200 0.008 0.000 0.882 9 S HN 0.610 nan 8.310 nan 0.000 0.498 10 S N 1.854 117.563 115.700 0.014 0.000 2.625 10 S HA 0.397 4.867 4.470 0.000 0.000 0.262 10 S C -0.226 174.379 174.600 0.008 0.000 1.223 10 S CA -0.879 57.328 58.200 0.011 0.000 0.993 10 S CB -0.187 63.020 63.200 0.011 0.000 1.051 10 S HN 0.817 nan 8.310 nan 0.000 0.562 11 K N 1.111 121.515 120.400 0.007 0.000 5.829 11 K HA -0.139 4.181 4.320 0.000 0.000 0.459 11 K C -0.933 175.669 176.600 0.004 0.000 1.139 11 K CA 0.138 56.428 56.287 0.005 0.000 1.349 11 K CB -1.133 31.370 32.500 0.004 0.000 1.801 11 K HN 0.487 nan 8.250 nan 0.000 0.385 12 N N -0.115 118.587 118.700 0.004 0.000 2.725 12 N HA 0.621 5.361 4.740 0.000 0.000 0.312 12 N C 0.957 176.467 175.510 0.001 0.000 1.295 12 N CA 0.118 53.169 53.050 0.003 0.000 0.914 12 N CB 1.522 40.011 38.487 0.003 0.000 1.177 12 N HN 0.539 nan 8.380 nan 0.000 0.601 13 G N -1.029 107.772 108.800 0.000 0.000 4.660 13 G HA2 -0.039 3.921 3.960 0.000 0.000 0.217 13 G HA3 -0.039 3.921 3.960 0.000 0.000 0.217 13 G C 0.027 174.926 174.900 -0.002 0.000 0.646 13 G CA -0.322 44.778 45.100 -0.001 0.000 0.852 13 G HN 0.410 nan 8.290 nan 0.000 0.640 14 R N 0.855 121.354 120.500 -0.002 0.000 2.606 14 R HA 0.521 4.861 4.340 0.000 0.000 0.249 14 R C -1.008 175.290 176.300 -0.003 0.000 1.127 14 R CA 0.048 56.147 56.100 -0.003 0.000 1.133 14 R CB 0.479 30.778 30.300 -0.002 0.000 1.243 14 R HN 0.054 nan 8.270 nan 0.000 0.558 15 D N 0.556 120.954 120.400 -0.004 0.000 4.520 15 D HA -0.122 4.518 4.640 0.000 0.000 0.245 15 D C -1.044 175.252 176.300 -0.006 0.000 1.068 15 D CA 0.538 54.536 54.000 -0.004 0.000 1.211 15 D CB -0.766 40.033 40.800 -0.002 0.000 0.818 15 D HN 0.439 nan 8.370 nan 0.000 0.392 16 S N 0.747 116.441 115.700 -0.010 0.000 2.590 16 S HA 0.607 5.077 4.470 0.000 0.000 0.282 16 S C 0.149 174.740 174.600 -0.015 0.000 1.136 16 S CA -0.594 57.597 58.200 -0.014 0.000 1.030 16 S CB 0.872 64.061 63.200 -0.020 0.000 1.195 16 S HN 0.415 nan 8.310 nan 0.000 0.506 17 N N 1.194 119.880 118.700 -0.023 0.000 2.287 17 N HA 0.379 5.119 4.740 0.000 0.000 0.289 17 N C -3.110 172.370 175.510 -0.049 0.000 1.066 17 N CA -1.152 51.884 53.050 -0.023 0.000 0.841 17 N CB 0.965 39.445 38.487 -0.013 0.000 1.599 17 N HN 0.191 nan 8.380 nan 0.000 0.476 18 P HA 0.081 nan 4.420 nan 0.000 0.263 18 P C -0.009 177.193 177.300 -0.163 0.000 1.247 18 P CA 0.211 63.241 63.100 -0.117 0.000 0.876 18 P CB 0.356 32.023 31.700 -0.054 0.000 0.928 19 K N 2.276 122.531 120.400 -0.241 0.000 2.502 19 K HA 0.559 4.879 4.320 0.000 0.000 0.252 19 K C -0.500 175.876 176.600 -0.373 0.000 1.043 19 K CA -0.504 55.677 56.287 -0.177 0.000 0.999 19 K CB 0.896 33.344 32.500 -0.086 0.000 1.343 19 K HN 0.191 nan 8.250 nan 0.000 0.513 20 Y N -1.575 118.733 120.300 0.014 0.000 2.324 20 Y HA 0.310 4.860 4.550 0.000 0.000 0.252 20 Y C -0.510 175.397 175.900 0.013 0.000 1.714 20 Y CA -0.767 57.342 58.100 0.014 0.000 1.044 20 Y CB 0.104 38.572 38.460 0.012 0.000 3.986 20 Y HN 0.585 nan 8.280 nan 0.000 0.246 21 L N -0.799 120.582 121.223 0.264 0.000 2.839 21 L HA 0.188 4.528 4.340 0.000 0.000 0.341 21 L C 0.135 177.059 176.870 0.091 0.000 1.023 21 L CA 0.452 55.361 54.840 0.115 0.000 1.212 21 L CB -1.826 40.285 42.059 0.087 0.000 1.008 21 L HN 1.530 nan 8.230 nan 0.000 0.430 22 G N -1.482 107.338 108.800 0.033 0.000 2.409 22 G HA2 0.213 4.173 3.960 0.000 0.000 0.421 22 G HA3 0.213 4.173 3.960 0.000 0.000 0.421 22 G C -1.293 173.553 174.900 -0.091 0.000 1.259 22 G CA -0.435 44.672 45.100 0.012 0.000 1.011 22 G HN 1.101 nan 8.290 nan 0.000 0.497 23 V N 1.587 121.421 119.914 -0.134 0.000 2.513 23 V HA 0.575 4.695 4.120 0.000 0.000 0.299 23 V C 0.751 176.698 176.094 -0.245 0.000 1.035 23 V CA -0.471 61.606 62.300 -0.371 0.000 0.889 23 V CB 1.633 32.967 31.823 -0.816 0.000 0.988 23 V HN 0.793 nan 8.190 nan 0.000 0.440 24 K N 1.804 122.066 120.400 -0.230 0.000 2.161 24 K HA 0.285 4.605 4.320 0.000 0.000 0.205 24 K C 0.302 176.914 176.600 0.020 0.000 1.035 24 K CA 0.554 56.815 56.287 -0.044 0.000 0.970 24 K CB 0.174 32.646 32.500 -0.046 0.000 0.866 24 K HN 0.301 nan 8.250 nan 0.000 0.461 25 K N 1.073 121.421 120.400 -0.086 0.000 2.206 25 K HA 0.381 4.701 4.320 0.000 0.000 0.264 25 K C -0.264 176.338 176.600 0.003 0.000 0.967 25 K CA -0.472 55.852 56.287 0.062 0.000 0.844 25 K CB 0.731 33.267 32.500 0.059 0.000 1.099 25 K HN -0.164 nan 8.250 nan 0.000 0.441 26 F N -0.582 119.445 119.950 0.128 0.000 2.535 26 F HA 0.469 4.996 4.527 0.000 0.000 0.367 26 F C 1.553 177.469 175.800 0.193 0.000 1.096 26 F CA -0.899 57.155 58.000 0.089 0.000 1.088 26 F CB 0.334 39.267 39.000 -0.112 0.000 1.387 26 F HN 0.538 nan 8.300 nan 0.000 0.494 27 G N -0.550 108.406 108.800 0.260 0.000 2.353 27 G HA2 0.377 4.338 3.960 0.000 0.000 0.239 27 G HA3 0.377 4.338 3.960 0.000 0.000 0.239 27 G C 0.656 175.665 174.900 0.181 0.000 1.295 27 G CA 0.174 45.438 45.100 0.274 0.000 0.884 27 G HN 1.444 nan 8.290 nan 0.000 0.537 28 G N 0.655 109.551 108.800 0.160 0.000 2.204 28 G HA2 -0.166 3.794 3.960 0.000 0.000 0.244 28 G HA3 -0.166 3.794 3.960 0.000 0.000 0.244 28 G C -0.022 174.939 174.900 0.102 0.000 1.062 28 G CA 0.485 45.649 45.100 0.107 0.000 0.798 28 G HN 0.931 nan 8.290 nan 0.000 0.496 29 E N -0.541 119.731 120.200 0.120 0.000 2.199 29 E HA 0.564 4.914 4.350 0.000 0.000 0.265 29 E C 0.149 176.796 176.600 0.077 0.000 0.882 29 E CA -0.740 55.722 56.400 0.103 0.000 0.759 29 E CB 1.767 31.548 29.700 0.135 0.000 1.148 29 E HN 0.166 nan 8.360 nan 0.000 0.412 30 V N 6.446 126.395 119.914 0.058 0.000 2.223 30 V HA 0.114 4.234 4.120 0.000 0.000 0.249 30 V C 0.303 176.421 176.094 0.039 0.000 1.233 30 V CA -0.277 62.049 62.300 0.044 0.000 1.131 30 V CB -0.220 31.624 31.823 0.035 0.000 1.298 30 V HN 0.557 nan 8.190 nan 0.000 0.498 31 V N 2.585 122.523 119.914 0.040 0.000 3.336 31 V HA 0.599 4.719 4.120 0.000 0.000 0.304 31 V C -0.030 176.077 176.094 0.023 0.000 1.073 31 V CA -0.669 61.651 62.300 0.033 0.000 1.074 31 V CB 1.515 33.358 31.823 0.034 0.000 1.161 31 V HN 0.676 nan 8.190 nan 0.000 0.460 32 K N 1.141 121.551 120.400 0.016 0.000 2.281 32 K HA 0.755 5.075 4.320 0.000 0.000 0.242 32 K C -0.126 176.474 176.600 0.001 0.000 0.971 32 K CA -0.484 55.807 56.287 0.007 0.000 0.834 32 K CB 1.889 34.390 32.500 0.002 0.000 1.181 32 K HN 1.252 nan 8.250 nan 0.000 0.435 33 A N 1.285 124.099 122.820 -0.009 0.000 2.540 33 A HA 0.324 4.644 4.320 0.000 0.000 0.264 33 A C 0.868 178.424 177.584 -0.047 0.000 1.080 33 A CA 1.152 53.174 52.037 -0.026 0.000 0.776 33 A CB -1.398 17.582 19.000 -0.033 0.000 1.011 33 A HN 1.103 nan 8.150 nan 0.000 0.514 34 G N 2.014 110.781 108.800 -0.056 0.000 2.167 34 G HA2 -0.183 3.777 3.960 0.000 0.000 0.194 34 G HA3 -0.183 3.777 3.960 0.000 0.000 0.194 34 G C -0.233 174.656 174.900 -0.018 0.000 1.027 34 G CA -0.009 45.038 45.100 -0.088 0.000 0.717 34 G HN 0.889 nan 8.290 nan 0.000 0.501 35 N N 0.434 119.150 118.700 0.026 0.000 2.417 35 N HA 0.461 5.201 4.740 0.000 0.000 0.274 35 N C 0.730 176.281 175.510 0.068 0.000 0.987 35 N CA -0.561 52.511 53.050 0.037 0.000 0.912 35 N CB 0.932 39.434 38.487 0.026 0.000 1.177 35 N HN 0.251 nan 8.380 nan 0.000 0.490 36 I N 4.436 125.038 120.570 0.054 0.000 2.683 36 I HA -0.094 4.076 4.170 0.000 0.000 0.286 36 I C 1.537 177.647 176.117 -0.012 0.000 1.175 36 I CA 0.179 61.502 61.300 0.039 0.000 1.429 36 I CB 0.840 38.850 38.000 0.017 0.000 1.371 36 I HN 0.449 nan 8.210 nan 0.000 0.569 37 L N 6.972 128.161 121.223 -0.057 0.000 2.296 37 L HA 0.218 4.558 4.340 0.000 0.000 0.193 37 L C -0.026 176.734 176.870 -0.183 0.000 1.123 37 L CA 0.652 55.423 54.840 -0.115 0.000 0.805 37 L CB -0.045 41.918 42.059 -0.160 0.000 1.004 37 L HN 0.353 nan 8.230 nan 0.000 0.478 38 V N -0.066 119.716 119.914 -0.221 0.000 2.686 38 V HA 0.407 4.527 4.120 0.000 0.000 0.306 38 V C -0.554 175.431 176.094 -0.182 0.000 1.065 38 V CA -0.796 61.343 62.300 -0.268 0.000 0.894 38 V CB 2.075 33.629 31.823 -0.450 0.000 1.004 38 V HN 0.184 nan 8.190 nan 0.000 0.424 39 R N 3.094 123.514 120.500 -0.132 0.000 2.486 39 R HA 0.727 5.067 4.340 0.000 0.000 0.286 39 R C -0.337 175.943 176.300 -0.033 0.000 0.999 39 R CA -0.382 55.679 56.100 -0.065 0.000 0.993 39 R CB 1.831 32.109 30.300 -0.035 0.000 1.084 39 R HN 0.975 nan 8.270 nan 0.000 0.487 40 Q N 0.940 120.746 119.800 0.010 0.000 2.832 40 Q HA 0.342 4.682 4.340 0.000 0.000 0.329 40 Q C -0.614 175.418 176.000 0.053 0.000 0.816 40 Q CA -0.895 54.926 55.803 0.031 0.000 0.804 40 Q CB 1.023 29.782 28.738 0.035 0.000 1.376 40 Q HN 0.378 nan 8.270 nan 0.000 0.503 41 R N -0.953 119.546 120.500 -0.001 0.000 2.561 41 R HA 0.327 4.667 4.340 0.000 0.000 0.213 41 R C 0.999 177.118 176.300 -0.302 0.000 0.885 41 R CA 0.920 57.015 56.100 -0.008 0.000 1.002 41 R CB 0.415 30.722 30.300 0.012 0.000 1.432 41 R HN 0.692 nan 8.270 nan 0.000 0.651 42 G N 0.398 109.024 108.800 -0.290 0.000 3.387 42 G HA2 0.221 4.181 3.960 0.000 0.000 0.195 42 G HA3 0.221 4.181 3.960 0.000 0.000 0.195 42 G C -0.555 174.090 174.900 -0.426 0.000 1.853 42 G CA 0.263 45.143 45.100 -0.367 0.000 0.879 42 G HN 0.077 nan 8.290 nan 0.000 0.651 43 T N 0.621 115.056 114.554 -0.198 0.000 3.631 43 T HA 0.311 4.661 4.350 0.000 0.000 0.256 43 T C 0.632 175.286 174.700 -0.077 0.000 1.187 43 T CA -0.499 61.524 62.100 -0.129 0.000 1.667 43 T CB 1.108 69.909 68.868 -0.111 0.000 0.804 43 T HN 0.270 nan 8.240 nan 0.000 0.639 44 K N 0.651 121.042 120.400 -0.015 0.000 2.128 44 K HA 0.210 4.530 4.320 0.000 0.000 0.202 44 K C -0.285 176.128 176.600 -0.311 0.000 1.050 44 K CA 0.871 57.110 56.287 -0.079 0.000 0.966 44 K CB 0.309 32.891 32.500 0.136 0.000 0.759 44 K HN 0.307 nan 8.250 nan 0.000 0.454 45 F N 2.013 121.921 119.950 -0.072 0.000 2.445 45 F HA 0.322 4.849 4.527 0.000 0.000 0.348 45 F C -0.139 175.528 175.800 -0.221 0.000 1.125 45 F CA -1.015 56.922 58.000 -0.105 0.000 0.983 45 F CB 1.284 40.224 39.000 -0.100 0.000 1.198 45 F HN -0.349 nan 8.300 nan 0.000 0.436 46 K N 1.605 121.861 120.400 -0.239 0.000 2.126 46 K HA 0.702 5.022 4.320 0.000 0.000 0.257 46 K C 0.109 176.302 176.600 -0.678 0.000 1.007 46 K CA -0.752 55.186 56.287 -0.582 0.000 0.928 46 K CB 0.865 32.749 32.500 -1.027 0.000 1.013 46 K HN 0.652 nan 8.250 nan 0.000 0.473 47 A N 1.150 123.608 122.820 -0.604 0.000 2.425 47 A HA 0.428 4.748 4.320 0.000 0.000 0.249 47 A C 0.444 177.811 177.584 -0.363 0.000 1.084 47 A CA 0.208 52.008 52.037 -0.396 0.000 0.781 47 A CB 0.281 19.123 19.000 -0.263 0.000 1.019 47 A HN 0.794 nan 8.150 nan 0.000 0.490 48 G N -0.117 108.616 108.800 -0.111 0.000 2.890 48 G HA2 0.457 4.417 3.960 0.000 0.000 0.189 48 G HA3 0.457 4.417 3.960 0.000 0.000 0.189 48 G C -0.332 174.618 174.900 0.084 0.000 1.342 48 G CA -0.520 44.647 45.100 0.112 0.000 1.026 48 G HN 0.772 nan 8.290 nan 0.000 0.579 49 Q N 0.150 120.004 119.800 0.091 0.000 2.281 49 Q HA 0.407 4.747 4.340 0.000 0.000 0.267 49 Q C 0.786 176.810 176.000 0.040 0.000 1.053 49 Q CA 0.912 56.752 55.803 0.062 0.000 0.905 49 Q CB 0.639 29.410 28.738 0.056 0.000 1.195 49 Q HN 1.134 nan 8.270 nan 0.000 0.398 50 G N 2.081 110.904 108.800 0.038 0.000 2.149 50 G HA2 -0.204 3.756 3.960 0.000 0.000 0.235 50 G HA3 -0.204 3.756 3.960 0.000 0.000 0.235 50 G C -0.382 174.544 174.900 0.042 0.000 1.018 50 G CA 0.014 45.136 45.100 0.037 0.000 0.728 50 G HN 0.491 nan 8.290 nan 0.000 0.508 51 V N -0.749 119.188 119.914 0.038 0.000 2.760 51 V HA 0.896 5.016 4.120 0.000 0.000 0.309 51 V C 0.688 176.801 176.094 0.032 0.000 1.077 51 V CA -0.146 62.174 62.300 0.033 0.000 0.910 51 V CB 1.959 33.749 31.823 -0.054 0.000 1.008 51 V HN 0.924 nan 8.190 nan 0.000 0.424 52 G N 2.275 111.139 108.800 0.106 0.000 2.597 52 G HA2 0.769 4.729 3.960 0.000 0.000 0.317 52 G HA3 0.769 4.729 3.960 0.000 0.000 0.317 52 G C -1.186 173.365 174.900 -0.582 0.000 1.230 52 G CA -0.774 44.366 45.100 0.067 0.000 0.996 52 G HN 0.578 nan 8.290 nan 0.000 0.490 53 M N 0.530 119.864 119.600 -0.443 0.000 2.311 53 M HA 0.536 5.016 4.480 0.000 0.000 0.325 53 M C 0.571 176.629 176.300 -0.404 0.000 1.061 53 M CA -0.403 54.587 55.300 -0.516 0.000 0.957 53 M CB 1.832 34.282 32.600 -0.251 0.000 1.646 53 M HN 0.691 nan 8.290 nan 0.000 0.434 54 G N 2.011 110.549 108.800 -0.437 0.000 2.525 54 G HA2 0.279 4.239 3.960 0.000 0.000 0.287 54 G HA3 0.279 4.239 3.960 0.000 0.000 0.287 54 G C 0.364 175.168 174.900 -0.159 0.000 1.350 54 G CA -0.395 44.637 45.100 -0.114 0.000 1.039 54 G HN 0.906 nan 8.290 nan 0.000 0.513 55 R N -0.406 120.033 120.500 -0.101 0.000 2.088 55 R HA -0.116 4.224 4.340 0.000 0.000 0.232 55 R C 1.434 177.547 176.300 -0.310 0.000 1.136 55 R CA 2.103 58.108 56.100 -0.158 0.000 0.926 55 R CB -0.519 29.736 30.300 -0.075 0.000 0.837 55 R HN 0.597 nan 8.270 nan 0.000 0.429 56 D N 0.280 120.570 120.400 -0.183 0.000 2.663 56 D HA -0.027 4.613 4.640 0.000 0.000 0.243 56 D C -0.847 175.443 176.300 -0.017 0.000 1.218 56 D CA -0.033 53.911 54.000 -0.093 0.000 0.846 56 D CB -0.693 40.123 40.800 0.027 0.000 1.014 56 D HN 0.416 nan 8.370 nan 0.000 0.476 57 H N -0.748 118.280 119.070 -0.071 0.000 2.905 57 H HA -0.119 4.437 4.556 0.000 0.000 0.331 57 H C -0.775 174.465 175.328 -0.146 0.000 1.078 57 H CA 0.989 56.969 56.048 -0.112 0.000 1.084 57 H CB -2.340 27.376 29.762 -0.076 0.000 1.617 57 H HN 0.349 nan 8.280 nan 0.000 0.383 58 T N 1.323 115.772 114.554 -0.176 0.000 2.912 58 T HA 0.477 4.827 4.350 0.000 0.000 0.326 58 T C 0.980 175.401 174.700 -0.464 0.000 1.080 58 T CA -0.963 61.010 62.100 -0.212 0.000 1.000 58 T CB 1.312 70.116 68.868 -0.106 0.000 1.008 58 T HN 0.308 nan 8.240 nan 0.000 0.473 59 L N 4.898 125.903 121.223 -0.364 0.000 2.530 59 L HA 0.346 4.686 4.340 0.000 0.000 0.273 59 L C -0.169 176.515 176.870 -0.310 0.000 1.141 59 L CA -0.374 54.213 54.840 -0.423 0.000 0.905 59 L CB -0.850 41.038 42.059 -0.287 0.000 1.202 59 L HN 0.570 nan 8.230 nan 0.000 0.473 60 F N 1.153 121.057 119.950 -0.078 0.000 2.541 60 F HA 0.813 5.340 4.527 0.000 0.000 0.331 60 F C 0.244 176.007 175.800 -0.062 0.000 1.057 60 F CA -2.333 55.627 58.000 -0.066 0.000 0.975 60 F CB 0.761 39.729 39.000 -0.053 0.000 1.246 60 F HN 0.336 nan 8.300 nan 0.000 0.484 61 A N 1.859 124.820 122.820 0.235 0.000 2.347 61 A HA 0.490 4.810 4.320 0.000 0.000 0.287 61 A C 0.610 178.249 177.584 0.092 0.000 1.199 61 A CA -0.340 51.767 52.037 0.118 0.000 0.851 61 A CB -0.106 18.927 19.000 0.055 0.000 1.118 61 A HN 0.855 nan 8.150 nan 0.000 0.525 62 L N 2.135 123.415 121.223 0.096 0.000 2.291 62 L HA 0.038 4.378 4.340 0.000 0.000 0.214 62 L C 1.109 177.982 176.870 0.005 0.000 1.120 62 L CA 1.904 56.771 54.840 0.044 0.000 0.799 62 L CB -0.572 41.527 42.059 0.067 0.000 0.925 62 L HN 0.883 nan 8.230 nan 0.000 0.446 63 S N -3.619 112.089 115.700 0.014 0.000 2.587 63 S HA 0.356 4.826 4.470 0.000 0.000 0.269 63 S C -1.201 173.406 174.600 0.010 0.000 1.154 63 S CA -1.375 56.828 58.200 0.005 0.000 0.824 63 S CB 0.794 63.998 63.200 0.006 0.000 1.118 63 S HN -0.018 nan 8.310 nan 0.000 0.462 64 D N 0.352 120.756 120.400 0.007 0.000 2.425 64 D HA 0.573 5.213 4.640 0.000 0.000 0.247 64 D C 0.794 177.104 176.300 0.016 0.000 1.147 64 D CA 1.128 55.135 54.000 0.011 0.000 0.879 64 D CB 0.630 41.435 40.800 0.008 0.000 1.179 64 D HN 0.939 nan 8.370 nan 0.000 0.456 65 G N 0.907 109.720 108.800 0.021 0.000 2.474 65 G HA2 0.318 4.278 3.960 0.000 0.000 0.234 65 G HA3 0.318 4.278 3.960 0.000 0.000 0.234 65 G C -1.487 173.433 174.900 0.033 0.000 1.204 65 G CA -0.882 44.233 45.100 0.025 0.000 0.939 65 G HN 0.440 nan 8.290 nan 0.000 0.491 66 K N 0.676 121.100 120.400 0.039 0.000 2.463 66 K HA 0.583 4.903 4.320 0.000 0.000 0.255 66 K C -0.442 176.195 176.600 0.062 0.000 0.942 66 K CA -0.565 55.754 56.287 0.053 0.000 0.814 66 K CB 1.875 34.407 32.500 0.053 0.000 1.122 66 K HN 0.384 nan 8.250 nan 0.000 0.425 67 V N 4.006 123.967 119.914 0.078 0.000 2.485 67 V HA 0.146 4.266 4.120 0.000 0.000 0.287 67 V C -0.062 176.125 176.094 0.156 0.000 1.022 67 V CA -0.406 61.946 62.300 0.087 0.000 1.067 67 V CB 0.637 32.529 31.823 0.115 0.000 0.967 67 V HN 0.410 nan 8.190 nan 0.000 0.479 68 V N 5.251 125.235 119.914 0.117 0.000 2.709 68 V HA 0.542 4.662 4.120 0.000 0.000 0.308 68 V C -0.676 175.532 176.094 0.190 0.000 1.062 68 V CA -0.572 61.849 62.300 0.201 0.000 0.901 68 V CB 1.832 33.733 31.823 0.129 0.000 1.003 68 V HN 0.616 nan 8.190 nan 0.000 0.425 69 F N 4.007 124.011 119.950 0.090 0.000 2.422 69 F HA 0.715 5.242 4.527 0.000 0.000 0.333 69 F C 0.168 176.034 175.800 0.109 0.000 1.095 69 F CA -0.846 57.226 58.000 0.120 0.000 1.038 69 F CB 1.517 40.605 39.000 0.146 0.000 1.156 69 F HN 0.209 nan 8.300 nan 0.000 0.483 70 I N 3.913 124.643 120.570 0.266 0.000 2.533 70 I HA 0.325 4.495 4.170 0.000 0.000 0.290 70 I C -1.230 174.978 176.117 0.151 0.000 1.056 70 I CA -0.837 60.567 61.300 0.173 0.000 1.057 70 I CB 2.115 40.186 38.000 0.118 0.000 1.240 70 I HN 0.596 nan 8.210 nan 0.000 0.423 71 N N 5.458 124.220 118.700 0.102 0.000 2.235 71 N HA 0.365 5.105 4.740 0.000 0.000 0.293 71 N C -1.023 174.501 175.510 0.023 0.000 1.083 71 N CA -0.908 52.178 53.050 0.060 0.000 0.801 71 N CB 2.376 40.901 38.487 0.063 0.000 1.559 71 N HN 0.499 nan 8.380 nan 0.000 0.472 72 K N 0.303 120.702 120.400 -0.002 0.000 2.414 72 K HA 0.283 4.603 4.320 0.000 0.000 0.204 72 K C -0.024 176.568 176.600 -0.014 0.000 1.026 72 K CA -0.017 56.260 56.287 -0.016 0.000 1.108 72 K CB 0.606 33.082 32.500 -0.041 0.000 0.855 72 K HN 0.912 nan 8.250 nan 0.000 0.517 73 G N 3.063 111.858 108.800 -0.008 0.000 3.026 73 G HA2 -0.163 3.797 3.960 0.000 0.000 0.252 73 G HA3 -0.163 3.797 3.960 0.000 0.000 0.252 73 G C -0.480 174.409 174.900 -0.018 0.000 1.070 73 G CA -0.555 44.539 45.100 -0.010 0.000 1.183 73 G HN 0.051 nan 8.290 nan 0.000 0.571 74 K N -2.010 118.374 120.400 -0.027 0.000 1.312 74 K HA -0.080 4.240 4.320 0.000 0.000 0.723 74 K C 1.907 178.483 176.600 -0.039 0.000 1.921 74 K CA 2.137 58.400 56.287 -0.041 0.000 1.159 74 K CB -1.361 31.121 32.500 -0.030 0.000 2.100 74 K HN 2.417 nan 8.250 nan 0.000 0.497 75 G N -0.398 108.378 108.800 -0.040 0.000 3.548 75 G HA2 -0.122 3.838 3.960 0.000 0.000 0.224 75 G HA3 -0.122 3.838 3.960 0.000 0.000 0.224 75 G C 0.211 175.097 174.900 -0.024 0.000 1.351 75 G CA 1.519 46.603 45.100 -0.028 0.000 0.905 75 G HN 1.930 nan 8.290 nan 0.000 0.561 76 A N -0.436 122.376 122.820 -0.013 0.000 2.532 76 A HA 0.779 5.099 4.320 0.000 0.000 0.296 76 A C -0.543 177.079 177.584 0.063 0.000 1.058 76 A CA -0.085 51.974 52.037 0.038 0.000 0.729 76 A CB 1.120 20.213 19.000 0.156 0.000 1.285 76 A HN 0.766 nan 8.150 nan 0.000 0.396 77 R N 1.617 122.128 120.500 0.019 0.000 2.388 77 R HA 0.528 4.868 4.340 0.000 0.000 0.314 77 R C -1.534 174.889 176.300 0.205 0.000 0.959 77 R CA -0.326 55.803 56.100 0.048 0.000 0.851 77 R CB 1.277 31.446 30.300 -0.219 0.000 1.168 77 R HN 0.533 nan 8.270 nan 0.000 0.472 78 F N 2.628 122.560 119.950 -0.030 0.000 2.371 78 F HA 0.436 4.963 4.527 0.000 0.000 0.329 78 F C 0.765 176.535 175.800 -0.051 0.000 1.107 78 F CA -0.863 57.119 58.000 -0.030 0.000 1.137 78 F CB 0.941 39.925 39.000 -0.027 0.000 1.214 78 F HN 0.266 nan 8.300 nan 0.000 0.536 79 I N 2.463 123.033 120.570 0.001 0.000 2.466 79 I HA 0.211 4.381 4.170 0.000 0.000 0.279 79 I C -0.657 175.404 176.117 -0.094 0.000 1.033 79 I CA -0.424 60.771 61.300 -0.176 0.000 1.123 79 I CB 1.060 38.775 38.000 -0.476 0.000 1.237 79 I HN 0.516 nan 8.210 nan 0.000 0.460 80 S N 6.660 122.350 115.700 -0.018 0.000 2.654 80 S HA 0.786 5.256 4.470 0.000 0.000 0.283 80 S C -0.434 174.166 174.600 0.000 0.000 1.180 80 S CA -0.763 57.445 58.200 0.013 0.000 1.021 80 S CB 2.155 65.386 63.200 0.053 0.000 1.018 80 S HN 0.432 nan 8.310 nan 0.000 0.532 81 I N 0.813 121.391 120.570 0.012 0.000 2.418 81 I HA 0.347 4.517 4.170 0.000 0.000 0.287 81 I C -0.351 175.783 176.117 0.028 0.000 1.008 81 I CA -0.513 60.798 61.300 0.019 0.000 1.104 81 I CB 1.744 39.752 38.000 0.015 0.000 1.264 81 I HN 0.646 nan 8.210 nan 0.000 0.438 82 E N 5.358 125.578 120.200 0.035 0.000 2.044 82 E HA 0.469 4.819 4.350 0.000 0.000 0.282 82 E C -0.054 176.563 176.600 0.029 0.000 1.031 82 E CA -0.526 55.894 56.400 0.033 0.000 0.824 82 E CB 1.378 31.101 29.700 0.037 0.000 1.076 82 E HN 0.724 nan 8.360 nan 0.000 0.395 83 A N 2.963 125.798 122.820 0.024 0.000 2.466 83 A HA 0.423 4.743 4.320 0.000 0.000 0.238 83 A C 0.353 177.949 177.584 0.020 0.000 1.074 83 A CA -0.021 52.029 52.037 0.021 0.000 0.774 83 A CB 0.438 19.448 19.000 0.017 0.000 1.015 83 A HN 0.690 nan 8.150 nan 0.000 0.498 84 A N 0.980 123.811 122.820 0.018 0.000 2.272 84 A HA 0.581 4.901 4.320 0.000 0.000 0.275 84 A C 0.465 178.057 177.584 0.014 0.000 1.096 84 A CA 0.192 52.240 52.037 0.017 0.000 0.822 84 A CB -0.064 18.946 19.000 0.017 0.000 1.088 84 A HN 1.169 nan 8.150 nan 0.000 0.495 85 Q N 0.000 119.808 119.800 0.013 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 85 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481