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 2x3d_1_G DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1 M N 1.353 120.954 119.600 0.002 0.000 2.502 1 M HA 0.347 4.827 4.480 0.001 0.000 0.243 1 M C 1.805 178.108 176.300 0.005 0.000 1.130 1 M CA 0.786 56.088 55.300 0.004 0.000 1.055 1 M CB -0.172 32.430 32.600 0.003 0.000 1.457 1 M HN 1.200 nan 8.290 nan 0.000 0.488 2 A N 1.289 124.110 122.820 0.003 0.000 5.584 2 A HA -0.247 4.073 4.320 0.001 0.000 0.303 2 A C 0.276 177.861 177.584 0.001 0.000 1.923 2 A CA 0.747 52.786 52.037 0.002 0.000 0.717 2 A CB -1.428 17.577 19.000 0.009 0.000 1.281 2 A HN 0.354 nan 8.150 nan 0.000 0.379 3 I N 1.544 122.117 120.570 0.005 0.000 2.496 3 I HA 0.275 4.446 4.170 0.001 0.000 0.285 3 I C 1.547 177.668 176.117 0.007 0.000 1.080 3 I CA 0.465 61.765 61.300 0.001 0.000 1.404 3 I CB 0.784 38.788 38.000 0.006 0.000 1.403 3 I HN 0.609 nan 8.210 nan 0.000 0.539 4 R N 4.271 124.772 120.500 0.001 0.000 2.225 4 R HA 0.260 4.601 4.340 0.001 0.000 0.194 4 R C 0.622 176.926 176.300 0.006 0.000 0.949 4 R CA 0.208 56.310 56.100 0.004 0.000 1.088 4 R CB 0.512 30.812 30.300 0.000 0.000 1.106 4 R HN 0.532 nan 8.270 nan 0.000 0.566 5 R N 0.492 120.992 120.500 0.000 0.000 2.604 5 R HA 0.478 4.818 4.340 0.001 0.000 0.281 5 R C -1.530 174.768 176.300 -0.003 0.000 1.020 5 R CA -0.453 55.649 56.100 0.003 0.000 0.899 5 R CB 1.351 31.651 30.300 -0.001 0.000 1.205 5 R HN -0.065 nan 8.270 nan 0.000 0.450 6 L N 4.122 125.353 121.223 0.013 0.000 2.381 6 L HA 0.536 4.877 4.340 0.001 0.000 0.274 6 L C -0.854 176.031 176.870 0.024 0.000 0.988 6 L CA -1.075 53.773 54.840 0.013 0.000 0.824 6 L CB 2.333 44.429 42.059 0.062 0.000 1.263 6 L HN 0.300 nan 8.230 nan 0.000 0.410 7 V N 5.089 125.010 119.914 0.011 0.000 2.334 7 V HA 0.451 4.572 4.120 0.001 0.000 0.281 7 V C -0.114 175.999 176.094 0.032 0.000 1.016 7 V CA -0.348 61.965 62.300 0.021 0.000 0.832 7 V CB 1.551 33.380 31.823 0.010 0.000 0.999 7 V HN 0.503 nan 8.190 nan 0.000 0.439 8 L N 3.615 124.870 121.223 0.053 0.000 2.329 8 L HA 0.610 4.951 4.340 0.001 0.000 0.279 8 L C -0.467 176.444 176.870 0.069 0.000 1.014 8 L CA -0.607 54.277 54.840 0.073 0.000 0.814 8 L CB 2.057 44.180 42.059 0.106 0.000 1.257 8 L HN 0.463 nan 8.230 nan 0.000 0.424 9 D N 2.709 123.158 120.400 0.082 0.000 2.347 9 D HA 0.409 5.050 4.640 0.001 0.000 0.235 9 D C -0.978 175.397 176.300 0.126 0.000 1.149 9 D CA -0.074 53.990 54.000 0.107 0.000 0.850 9 D CB 1.431 42.325 40.800 0.157 0.000 1.061 9 D HN 0.075 nan 8.370 nan 0.000 0.487 10 V N 4.717 124.683 119.914 0.087 0.000 2.680 10 V HA 0.417 4.537 4.120 0.001 0.000 0.309 10 V C 0.133 176.253 176.094 0.044 0.000 1.052 10 V CA -0.866 61.478 62.300 0.073 0.000 0.908 10 V CB 1.985 33.840 31.823 0.053 0.000 1.001 10 V HN 0.442 nan 8.190 nan 0.000 0.431 11 L N 4.377 125.623 121.223 0.038 0.000 2.295 11 L HA 0.642 4.983 4.340 0.001 0.000 0.285 11 L C -0.157 176.718 176.870 0.008 0.000 1.035 11 L CA -0.245 54.600 54.840 0.008 0.000 0.806 11 L CB 1.469 43.527 42.059 -0.001 0.000 1.214 11 L HN 0.575 nan 8.230 nan 0.000 0.426 12 K N 4.293 124.693 120.400 0.001 0.000 2.464 12 K HA 0.536 4.857 4.320 0.001 0.000 0.253 12 K C -2.696 173.902 176.600 -0.004 0.000 0.933 12 K CA -1.909 54.378 56.287 0.000 0.000 0.801 12 K CB 2.606 35.107 32.500 0.002 0.000 1.271 12 K HN 0.108 nan 8.250 nan 0.000 0.430 13 P HA 0.020 nan 4.420 nan 0.000 0.265 13 P C 0.613 177.911 177.300 -0.004 0.000 1.193 13 P CA 0.108 63.205 63.100 -0.004 0.000 0.765 13 P CB 0.450 32.148 31.700 -0.004 0.000 0.823 14 I N 2.311 122.878 120.570 -0.005 0.000 2.399 14 I HA -0.235 3.936 4.170 0.001 0.000 0.254 14 I C 0.936 177.051 176.117 -0.004 0.000 1.146 14 I CA 1.450 62.747 61.300 -0.005 0.000 1.412 14 I CB 0.039 38.036 38.000 -0.005 0.000 1.076 14 I HN 0.434 nan 8.210 nan 0.000 0.432 15 R N -1.101 119.397 120.500 -0.003 0.000 2.808 15 R HA 0.761 5.102 4.340 0.001 0.000 0.272 15 R C -0.177 176.122 176.300 -0.003 0.000 0.995 15 R CA -0.326 55.772 56.100 -0.003 0.000 0.917 15 R CB 1.340 31.638 30.300 -0.003 0.000 1.217 15 R HN 0.010 nan 8.270 nan 0.000 0.471 16 G N 0.187 108.986 108.800 -0.002 0.000 2.249 16 G HA2 -0.034 3.927 3.960 0.001 0.000 0.089 16 G HA3 -0.034 3.927 3.960 0.001 0.000 0.089 16 G C -1.114 173.785 174.900 -0.002 0.000 1.206 16 G CA -0.423 44.676 45.100 -0.003 0.000 1.190 16 G HN 0.654 nan 8.290 nan 0.000 0.454 17 T N 2.310 116.862 114.554 -0.003 0.000 2.817 17 T HA 0.479 4.830 4.350 0.001 0.000 0.295 17 T C 1.066 175.765 174.700 -0.001 0.000 0.958 17 T CA 0.785 62.883 62.100 -0.002 0.000 1.157 17 T CB 0.691 69.557 68.868 -0.003 0.000 0.898 17 T HN 1.393 nan 8.240 nan 0.000 0.536 18 S N 3.452 119.151 115.700 -0.001 0.000 2.573 18 S HA 0.103 4.574 4.470 0.001 0.000 0.277 18 S C 1.693 176.294 174.600 0.001 0.000 1.346 18 S CA -0.742 57.458 58.200 -0.000 0.000 1.034 18 S CB 0.003 63.203 63.200 -0.000 0.000 0.879 18 S HN 0.727 nan 8.310 nan 0.000 0.528 19 I N 0.249 120.820 120.570 0.002 0.000 2.614 19 I HA -0.019 4.152 4.170 0.001 0.000 0.258 19 I C 1.634 177.753 176.117 0.003 0.000 1.189 19 I CA 0.707 62.009 61.300 0.003 0.000 1.462 19 I CB -0.540 37.462 38.000 0.004 0.000 1.092 19 I HN 0.457 nan 8.210 nan 0.000 0.442 20 V N 2.189 122.104 119.914 0.002 0.000 2.270 20 V HA -0.240 3.880 4.120 0.001 0.000 0.245 20 V C 2.308 178.403 176.094 0.002 0.000 1.043 20 V CA 2.354 64.655 62.300 0.002 0.000 1.014 20 V CB -0.831 30.994 31.823 0.002 0.000 0.645 20 V HN 0.449 nan 8.190 nan 0.000 0.447 21 D N -0.120 120.281 120.400 0.001 0.000 2.149 21 D HA -0.159 4.482 4.640 0.001 0.000 0.198 21 D C 1.992 178.293 176.300 0.000 0.000 0.990 21 D CA 1.167 55.167 54.000 0.000 0.000 0.839 21 D CB -0.170 40.630 40.800 -0.001 0.000 0.948 21 D HN 0.321 nan 8.370 nan 0.000 0.460 22 L N 1.090 122.313 121.223 0.001 0.000 2.056 22 L HA -0.056 4.285 4.340 0.001 0.000 0.207 22 L C 2.201 179.072 176.870 0.003 0.000 1.078 22 L CA 1.658 56.498 54.840 0.001 0.000 0.749 22 L CB -0.771 41.289 42.059 0.002 0.000 0.901 22 L HN -0.051 nan 8.230 nan 0.000 0.433 23 A N -0.861 121.961 122.820 0.004 0.000 1.902 23 A HA -0.259 4.062 4.320 0.001 0.000 0.217 23 A C 2.316 179.903 177.584 0.005 0.000 1.181 23 A CA 1.728 53.769 52.037 0.006 0.000 0.623 23 A CB -0.696 18.308 19.000 0.007 0.000 0.818 23 A HN 0.621 nan 8.150 nan 0.000 0.443 24 E N -0.294 119.908 120.200 0.003 0.000 2.051 24 E HA -0.215 4.135 4.350 0.001 0.000 0.192 24 E C 2.238 178.840 176.600 0.002 0.000 0.991 24 E CA 1.197 57.598 56.400 0.003 0.000 0.799 24 E CB -0.115 29.586 29.700 0.002 0.000 0.748 24 E HN 0.582 nan 8.360 nan 0.000 0.449 25 R N 0.090 120.591 120.500 0.000 0.000 2.081 25 R HA -0.089 4.252 4.340 0.001 0.000 0.235 25 R C 2.493 178.793 176.300 -0.001 0.000 1.131 25 R CA 1.610 57.709 56.100 -0.001 0.000 0.960 25 R CB -0.283 30.015 30.300 -0.004 0.000 0.856 25 R HN 0.309 nan 8.270 nan 0.000 0.436 26 I N 0.579 121.149 120.570 0.001 0.000 2.286 26 I HA -0.266 3.904 4.170 0.001 0.000 0.248 26 I C 2.387 178.508 176.117 0.007 0.000 1.115 26 I CA 1.442 62.745 61.300 0.004 0.000 1.392 26 I CB -0.361 37.644 38.000 0.008 0.000 1.065 26 I HN 0.237 nan 8.210 nan 0.000 0.418 27 S N 0.632 116.337 115.700 0.007 0.000 2.474 27 S HA -0.135 4.336 4.470 0.001 0.000 0.235 27 S C 1.769 176.373 174.600 0.006 0.000 0.997 27 S CA 0.766 58.971 58.200 0.008 0.000 0.949 27 S CB -0.352 62.852 63.200 0.007 0.000 0.766 27 S HN 0.439 nan 8.310 nan 0.000 0.517 28 K N 0.492 120.894 120.400 0.004 0.000 2.426 28 K HA 0.295 4.616 4.320 0.001 0.000 0.193 28 K C 0.173 176.775 176.600 0.003 0.000 1.028 28 K CA -0.108 56.180 56.287 0.003 0.000 1.047 28 K CB -0.146 32.355 32.500 0.001 0.000 0.821 28 K HN 0.420 nan 8.250 nan 0.000 0.513 29 L N 1.919 123.144 121.223 0.004 0.000 2.467 29 L HA 0.011 4.352 4.340 0.001 0.000 0.270 29 L C 0.240 177.114 176.870 0.007 0.000 1.205 29 L CA -0.289 54.554 54.840 0.004 0.000 0.828 29 L CB 0.251 42.314 42.059 0.005 0.000 1.101 29 L HN 0.064 nan 8.230 nan 0.000 0.479 30 D N 1.723 122.127 120.400 0.007 0.000 2.458 30 D HA 0.189 4.830 4.640 0.001 0.000 0.243 30 D C 1.022 177.330 176.300 0.013 0.000 1.146 30 D CA 1.351 55.356 54.000 0.009 0.000 0.877 30 D CB 1.190 41.995 40.800 0.008 0.000 1.176 30 D HN 0.797 nan 8.370 nan 0.000 0.461 31 G N 1.412 110.219 108.800 0.012 0.000 2.253 31 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 31 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 31 G C 0.428 175.338 174.900 0.015 0.000 0.998 31 G CA 0.112 45.220 45.100 0.014 0.000 0.621 31 G HN 0.533 nan 8.290 nan 0.000 0.524 32 V N 1.352 121.275 119.914 0.016 0.000 2.508 32 V HA 0.329 4.450 4.120 0.001 0.000 0.281 32 V C 1.227 177.328 176.094 0.013 0.000 1.041 32 V CA 1.049 63.359 62.300 0.017 0.000 1.016 32 V CB 1.352 33.185 31.823 0.017 0.000 0.984 32 V HN 0.506 nan 8.190 nan 0.000 0.478 33 E N 2.998 123.206 120.200 0.013 0.000 2.447 33 E HA 0.338 4.689 4.350 0.001 0.000 0.204 33 E C 0.785 177.391 176.600 0.010 0.000 0.977 33 E CA 0.443 56.849 56.400 0.010 0.000 0.950 33 E CB 1.134 30.839 29.700 0.009 0.000 0.975 33 E HN 0.837 nan 8.360 nan 0.000 0.496 34 G N 0.519 109.326 108.800 0.012 0.000 2.702 34 G HA2 0.434 4.395 3.960 0.001 0.000 0.296 34 G HA3 0.434 4.395 3.960 0.001 0.000 0.296 34 G C -1.494 173.414 174.900 0.014 0.000 1.463 34 G CA -0.534 44.573 45.100 0.011 0.000 0.890 34 G HN -0.043 nan 8.290 nan 0.000 0.534 35 V N 1.846 121.768 119.914 0.013 0.000 2.656 35 V HA 0.611 4.731 4.120 0.001 0.000 0.307 35 V C -0.726 175.377 176.094 0.013 0.000 1.051 35 V CA -1.188 61.121 62.300 0.015 0.000 0.893 35 V CB 2.039 33.871 31.823 0.015 0.000 0.999 35 V HN 0.745 nan 8.190 nan 0.000 0.426 36 N N 4.530 123.239 118.700 0.015 0.000 2.483 36 N HA 0.511 5.252 4.740 0.001 0.000 0.267 36 N C -1.374 174.146 175.510 0.015 0.000 0.998 36 N CA -0.328 52.730 53.050 0.013 0.000 0.918 36 N CB 1.507 40.001 38.487 0.012 0.000 1.215 36 N HN 0.672 nan 8.380 nan 0.000 0.500 37 I N 2.292 122.870 120.570 0.013 0.000 2.354 37 I HA 0.274 4.445 4.170 0.001 0.000 0.292 37 I C 0.063 176.187 176.117 0.011 0.000 0.989 37 I CA -0.556 60.753 61.300 0.014 0.000 1.188 37 I CB 1.604 39.612 38.000 0.013 0.000 1.342 37 I HN 0.490 nan 8.210 nan 0.000 0.457 38 S N 4.935 120.642 115.700 0.012 0.000 2.548 38 S HA 0.615 5.086 4.470 0.001 0.000 0.286 38 S C -0.746 173.860 174.600 0.009 0.000 1.098 38 S CA -0.843 57.363 58.200 0.010 0.000 0.930 38 S CB 1.985 65.191 63.200 0.009 0.000 1.070 38 S HN 0.221 nan 8.310 nan 0.000 0.480 39 V N 3.163 123.081 119.914 0.006 0.000 2.488 39 V HA 0.278 4.399 4.120 0.001 0.000 0.277 39 V C 1.686 177.782 176.094 0.004 0.000 1.046 39 V CA 0.391 62.694 62.300 0.004 0.000 0.986 39 V CB 0.555 32.380 31.823 0.002 0.000 0.989 39 V HN 1.202 nan 8.190 nan 0.000 0.475 40 T N 0.304 114.861 114.554 0.004 0.000 3.021 40 T HA 0.138 4.489 4.350 0.001 0.000 0.245 40 T C 0.278 174.977 174.700 -0.002 0.000 1.028 40 T CA 0.654 62.756 62.100 0.003 0.000 1.139 40 T CB 0.202 69.074 68.868 0.007 0.000 0.884 40 T HN 0.751 nan 8.240 nan 0.000 0.457 41 D N 0.676 121.072 120.400 -0.006 0.000 2.692 41 D HA 0.468 5.108 4.640 0.001 0.000 0.290 41 D C -1.050 175.242 176.300 -0.013 0.000 1.281 41 D CA -0.936 53.059 54.000 -0.010 0.000 0.804 41 D CB 1.047 41.839 40.800 -0.013 0.000 1.331 41 D HN 0.537 nan 8.370 nan 0.000 0.432 42 M N -0.873 118.719 119.600 -0.013 0.000 2.325 42 M HA 0.492 4.973 4.480 0.001 0.000 0.285 42 M C -1.725 174.566 176.300 -0.014 0.000 1.119 42 M CA -0.812 54.479 55.300 -0.014 0.000 0.959 42 M CB 2.762 35.356 32.600 -0.010 0.000 1.737 42 M HN 0.086 nan 8.290 nan 0.000 0.486 43 D N 1.820 122.210 120.400 -0.017 0.000 2.348 43 D HA 0.204 4.845 4.640 0.001 0.000 0.272 43 D C 1.595 177.888 176.300 -0.012 0.000 1.237 43 D CA 0.107 54.097 54.000 -0.015 0.000 1.042 43 D CB 1.139 41.928 40.800 -0.019 0.000 1.117 43 D HN 0.641 nan 8.370 nan 0.000 0.548 44 V N -1.563 118.345 119.914 -0.010 0.000 2.427 44 V HA -0.143 3.978 4.120 0.001 0.000 0.248 44 V C 1.613 177.702 176.094 -0.008 0.000 1.051 44 V CA 2.058 64.353 62.300 -0.008 0.000 1.048 44 V CB -0.784 31.035 31.823 -0.007 0.000 0.666 44 V HN 0.692 nan 8.190 nan 0.000 0.456 45 E N 1.404 121.599 120.200 -0.009 0.000 2.514 45 E HA 0.178 4.529 4.350 0.001 0.000 0.215 45 E C 0.753 177.347 176.600 -0.010 0.000 0.946 45 E CA 0.530 56.925 56.400 -0.008 0.000 1.038 45 E CB 0.514 30.209 29.700 -0.007 0.000 1.069 45 E HN 0.684 nan 8.360 nan 0.000 0.503 46 T N -1.292 113.255 114.554 -0.013 0.000 2.906 46 T HA 0.611 4.962 4.350 0.001 0.000 0.295 46 T C -0.622 174.068 174.700 -0.016 0.000 1.061 46 T CA -0.855 61.236 62.100 -0.015 0.000 1.000 46 T CB 2.139 70.995 68.868 -0.021 0.000 1.103 46 T HN 0.100 nan 8.240 nan 0.000 0.486 47 M N 2.047 121.639 119.600 -0.014 0.000 2.243 47 M HA 0.590 5.071 4.480 0.001 0.000 0.324 47 M C 0.021 176.313 176.300 -0.014 0.000 1.031 47 M CA -0.503 54.790 55.300 -0.012 0.000 0.949 47 M CB 1.429 34.026 32.600 -0.006 0.000 1.615 47 M HN 1.039 nan 8.290 nan 0.000 0.430 48 G N 5.986 114.777 108.800 -0.016 0.000 2.327 48 G HA2 0.607 4.567 3.960 0.001 0.000 0.302 48 G HA3 0.607 4.567 3.960 0.001 0.000 0.302 48 G C -1.164 173.736 174.900 -0.001 0.000 1.113 48 G CA -0.508 44.582 45.100 -0.016 0.000 0.921 48 G HN 0.685 nan 8.290 nan 0.000 0.425 49 L N 2.100 123.329 121.223 0.010 0.000 2.362 49 L HA 0.541 4.882 4.340 0.001 0.000 0.271 49 L C -0.273 176.614 176.870 0.028 0.000 1.002 49 L CA -1.063 53.788 54.840 0.017 0.000 0.818 49 L CB 2.496 44.565 42.059 0.018 0.000 1.298 49 L HN 0.419 nan 8.230 nan 0.000 0.420 50 M N 4.266 123.881 119.600 0.026 0.000 2.101 50 M HA 0.484 4.965 4.480 0.001 0.000 0.340 50 M C -1.007 175.310 176.300 0.029 0.000 1.057 50 M CA 0.039 55.358 55.300 0.031 0.000 0.984 50 M CB 0.684 33.299 32.600 0.026 0.000 1.560 50 M HN 0.336 nan 8.290 nan 0.000 0.435 51 I N 6.767 127.359 120.570 0.036 0.000 2.328 51 I HA 0.361 4.532 4.170 0.001 0.000 0.287 51 I C -0.733 175.406 176.117 0.037 0.000 1.012 51 I CA -0.391 60.930 61.300 0.035 0.000 1.195 51 I CB 0.701 38.726 38.000 0.041 0.000 1.350 51 I HN 0.622 nan 8.210 nan 0.000 0.464 52 I N 7.514 128.102 120.570 0.029 0.000 2.312 52 I HA 0.415 4.586 4.170 0.001 0.000 0.290 52 I C -0.197 175.937 176.117 0.028 0.000 1.008 52 I CA -0.426 60.890 61.300 0.027 0.000 1.226 52 I CB 1.156 39.168 38.000 0.019 0.000 1.371 52 I HN 0.391 nan 8.210 nan 0.000 0.468 53 I N 6.318 126.908 120.570 0.034 0.000 2.406 53 I HA 0.409 4.579 4.170 0.001 0.000 0.290 53 I C -0.177 175.956 176.117 0.028 0.000 0.999 53 I CA -0.539 60.782 61.300 0.034 0.000 1.124 53 I CB 1.637 39.667 38.000 0.049 0.000 1.289 53 I HN 0.556 nan 8.210 nan 0.000 0.441 54 E N 3.710 123.923 120.200 0.022 0.000 2.277 54 E HA 0.807 5.158 4.350 0.001 0.000 0.266 54 E C -0.197 176.414 176.600 0.017 0.000 0.901 54 E CA -0.727 55.684 56.400 0.017 0.000 0.782 54 E CB 3.020 32.727 29.700 0.012 0.000 1.228 54 E HN 0.857 nan 8.360 nan 0.000 0.424 55 G N 0.540 109.350 108.800 0.015 0.000 2.441 55 G HA2 0.226 4.187 3.960 0.001 0.000 0.225 55 G HA3 0.226 4.187 3.960 0.001 0.000 0.225 55 G C -1.301 173.606 174.900 0.013 0.000 1.200 55 G CA -0.536 44.572 45.100 0.015 0.000 0.947 55 G HN 0.375 nan 8.290 nan 0.000 0.484 56 T N 1.003 115.565 114.554 0.014 0.000 2.881 56 T HA 0.546 4.897 4.350 0.001 0.000 0.290 56 T C 0.446 175.155 174.700 0.016 0.000 1.000 56 T CA 0.615 62.722 62.100 0.012 0.000 0.978 56 T CB 1.316 70.190 68.868 0.009 0.000 0.997 56 T HN 2.234 nan 8.240 nan 0.000 0.443 57 S N 2.061 117.770 115.700 0.015 0.000 3.378 57 S HA -0.184 4.287 4.470 0.001 0.000 0.365 57 S C 0.217 174.835 174.600 0.029 0.000 0.951 57 S CA 0.073 58.285 58.200 0.020 0.000 1.274 57 S CB -2.048 61.162 63.200 0.017 0.000 0.915 57 S HN 0.681 nan 8.310 nan 0.000 0.513 58 L N 1.283 122.528 121.223 0.036 0.000 2.499 58 L HA 0.193 4.534 4.340 0.001 0.000 0.273 58 L C 1.121 178.036 176.870 0.074 0.000 1.195 58 L CA -0.042 54.829 54.840 0.053 0.000 0.882 58 L CB 0.164 42.261 42.059 0.063 0.000 1.133 58 L HN 0.489 nan 8.230 nan 0.000 0.483 59 N N 2.739 121.481 118.700 0.070 0.000 2.469 59 N HA -0.007 4.734 4.740 0.001 0.000 0.239 59 N C 0.500 176.078 175.510 0.112 0.000 1.053 59 N CA -0.141 52.957 53.050 0.079 0.000 0.937 59 N CB 0.556 39.067 38.487 0.039 0.000 1.163 59 N HN 0.493 nan 8.380 nan 0.000 0.509 60 F N 3.839 123.789 119.950 0.000 0.000 2.171 60 F HA -0.125 4.402 4.527 0.000 0.000 0.300 60 F C 1.456 177.256 175.800 0.000 0.000 1.090 60 F CA 1.376 59.376 58.000 0.000 0.000 1.293 60 F CB 0.205 39.205 39.000 -0.001 0.000 1.013 60 F HN 0.433 nan 8.300 nan 0.000 0.486 61 D N 0.424 120.781 120.400 -0.072 0.000 2.104 61 D HA -0.191 4.450 4.640 0.001 0.000 0.194 61 D C 1.898 178.095 176.300 -0.171 0.000 0.994 61 D CA 1.667 55.570 54.000 -0.162 0.000 0.830 61 D CB -0.522 40.255 40.800 -0.038 0.000 0.959 61 D HN 0.324 nan 8.370 nan 0.000 0.452 62 D N 0.286 120.628 120.400 -0.095 0.000 2.097 62 D HA -0.087 4.553 4.640 0.001 0.000 0.195 62 D C 2.360 178.596 176.300 -0.107 0.000 0.989 62 D CA 0.419 54.373 54.000 -0.077 0.000 0.827 62 D CB -0.291 40.488 40.800 -0.034 0.000 0.966 62 D HN 0.272 nan 8.370 nan 0.000 0.456 63 I N 0.728 121.224 120.570 -0.123 0.000 2.179 63 I HA -0.251 3.920 4.170 0.001 0.000 0.242 63 I C 2.648 178.646 176.117 -0.198 0.000 1.088 63 I CA 0.956 62.186 61.300 -0.116 0.000 1.357 63 I CB -0.204 37.767 38.000 -0.049 0.000 1.051 63 I HN -0.056 nan 8.210 nan 0.000 0.409 64 R N 1.592 121.850 120.500 -0.404 0.000 2.091 64 R HA -0.241 4.100 4.340 0.001 0.000 0.238 64 R C 2.304 178.477 176.300 -0.211 0.000 1.136 64 R CA 1.820 57.678 56.100 -0.403 0.000 0.959 64 R CB -0.246 29.644 30.300 -0.685 0.000 0.856 64 R HN 0.231 nan 8.270 nan 0.000 0.437 65 K N 0.353 120.646 120.400 -0.179 0.000 2.057 65 K HA -0.194 4.127 4.320 0.001 0.000 0.207 65 K C 2.222 178.776 176.600 -0.077 0.000 1.049 65 K CA 1.868 58.091 56.287 -0.106 0.000 0.931 65 K CB -0.144 32.304 32.500 -0.086 0.000 0.714 65 K HN 0.264 nan 8.250 nan 0.000 0.440 66 M N 0.758 120.313 119.600 -0.075 0.000 2.117 66 M HA -0.162 4.319 4.480 0.001 0.000 0.262 66 M C 1.771 178.046 176.300 -0.043 0.000 1.065 66 M CA 1.434 56.705 55.300 -0.049 0.000 1.114 66 M CB -0.004 32.572 32.600 -0.041 0.000 1.361 66 M HN 0.142 nan 8.290 nan 0.000 0.408 67 L N -0.031 121.161 121.223 -0.053 0.000 2.046 67 L HA -0.205 4.135 4.340 0.001 0.000 0.208 67 L C 2.310 179.162 176.870 -0.031 0.000 1.077 67 L CA 1.518 56.336 54.840 -0.036 0.000 0.747 67 L CB -0.791 41.246 42.059 -0.037 0.000 0.896 67 L HN 0.387 nan 8.230 nan 0.000 0.432 68 E N 0.097 120.271 120.200 -0.043 0.000 2.051 68 E HA -0.245 4.106 4.350 0.001 0.000 0.192 68 E C 2.083 178.668 176.600 -0.024 0.000 0.991 68 E CA 1.297 57.678 56.400 -0.032 0.000 0.799 68 E CB -0.074 29.603 29.700 -0.040 0.000 0.748 68 E HN 0.504 nan 8.360 nan 0.000 0.449 69 E N 0.521 120.704 120.200 -0.027 0.000 2.160 69 E HA -0.171 4.179 4.350 0.001 0.000 0.195 69 E C 1.383 177.974 176.600 -0.016 0.000 0.991 69 E CA 0.730 57.118 56.400 -0.021 0.000 0.810 69 E CB 0.098 29.784 29.700 -0.022 0.000 0.742 69 E HN 0.169 nan 8.360 nan 0.000 0.466 70 E N -0.557 119.634 120.200 -0.015 0.000 2.445 70 E HA 0.051 4.402 4.350 0.001 0.000 0.189 70 E C 0.918 177.513 176.600 -0.008 0.000 1.069 70 E CA 0.481 56.875 56.400 -0.011 0.000 0.871 70 E CB 0.760 30.454 29.700 -0.010 0.000 0.991 70 E HN 0.375 nan 8.360 nan 0.000 0.481 71 G N 0.861 109.656 108.800 -0.009 0.000 2.143 71 G HA2 -0.292 3.668 3.960 0.001 0.000 0.249 71 G HA3 -0.292 3.668 3.960 0.001 0.000 0.249 71 G C 0.425 175.324 174.900 -0.003 0.000 0.981 71 G CA 0.239 45.336 45.100 -0.006 0.000 0.665 71 G HN 0.335 nan 8.290 nan 0.000 0.528 72 C N 0.474 119.772 119.300 -0.003 0.000 2.351 72 C HA 0.924 5.385 4.460 0.001 0.000 0.359 72 C C 0.883 175.877 174.990 0.007 0.000 1.193 72 C CA 0.135 59.155 59.018 0.003 0.000 2.270 72 C CB 1.206 28.948 27.740 0.004 0.000 2.369 72 C HN 1.248 nan 8.230 nan 0.000 0.553 73 A N 1.770 124.602 122.820 0.020 0.000 2.355 73 A HA 0.786 5.107 4.320 0.001 0.000 0.317 73 A C -0.714 176.905 177.584 0.059 0.000 1.094 73 A CA -0.446 51.611 52.037 0.034 0.000 0.764 73 A CB 0.462 19.487 19.000 0.041 0.000 1.230 73 A HN 0.821 nan 8.150 nan 0.000 0.448 74 I N 3.430 124.039 120.570 0.066 0.000 2.322 74 I HA 0.092 4.263 4.170 0.001 0.000 0.292 74 I C 1.482 177.673 176.117 0.123 0.000 1.060 74 I CA -0.092 61.266 61.300 0.097 0.000 1.309 74 I CB 0.636 38.702 38.000 0.110 0.000 1.415 74 I HN 0.984 nan 8.210 nan 0.000 0.492 75 H N 4.743 123.834 119.070 0.036 0.000 2.403 75 H HA 0.053 4.610 4.556 0.001 0.000 0.298 75 H C 0.401 175.749 175.328 0.032 0.000 1.059 75 H CA 0.692 56.758 56.048 0.029 0.000 1.363 75 H CB 0.782 30.556 29.762 0.021 0.000 1.410 75 H HN 0.557 nan 8.280 nan 0.000 0.528 76 S N -0.167 115.514 115.700 -0.032 0.000 2.548 76 S HA 0.296 4.767 4.470 0.001 0.000 0.278 76 S C -1.200 173.400 174.600 0.000 0.000 1.150 76 S CA -0.785 57.359 58.200 -0.093 0.000 0.907 76 S CB 0.865 63.971 63.200 -0.157 0.000 1.108 76 S HN 0.256 nan 8.310 nan 0.000 0.459 77 I N 4.607 125.168 120.570 -0.016 0.000 2.294 77 I HA 0.264 4.435 4.170 0.001 0.000 0.295 77 I C 0.367 176.461 176.117 -0.039 0.000 1.098 77 I CA -0.413 60.872 61.300 -0.024 0.000 1.277 77 I CB 0.773 38.719 38.000 -0.090 0.000 1.434 77 I HN 0.627 nan 8.210 nan 0.000 0.498 78 D N 4.145 124.535 120.400 -0.018 0.000 2.194 78 D HA -0.034 4.607 4.640 0.001 0.000 0.204 78 D C 0.677 176.961 176.300 -0.025 0.000 0.964 78 D CA 1.116 55.106 54.000 -0.016 0.000 0.846 78 D CB 0.443 41.245 40.800 0.004 0.000 0.962 78 D HN 0.645 nan 8.370 nan 0.000 0.490 79 E N -0.294 119.888 120.200 -0.031 0.000 2.352 79 E HA 0.426 4.776 4.350 0.001 0.000 0.280 79 E C -1.955 174.615 176.600 -0.051 0.000 0.930 79 E CA -0.654 55.725 56.400 -0.035 0.000 0.765 79 E CB 2.536 32.224 29.700 -0.020 0.000 1.219 79 E HN -0.189 nan 8.360 nan 0.000 0.434 80 V N 3.867 123.745 119.914 -0.061 0.000 2.841 80 V HA 0.679 4.799 4.120 0.001 0.000 0.310 80 V C -1.722 174.342 176.094 -0.050 0.000 1.090 80 V CA -0.399 61.858 62.300 -0.072 0.000 0.930 80 V CB 1.991 33.740 31.823 -0.122 0.000 1.014 80 V HN 0.549 nan 8.190 nan 0.000 0.425 81 V N 5.158 125.049 119.914 -0.038 0.000 2.540 81 V HA 0.768 4.889 4.120 0.001 0.000 0.302 81 V C -0.137 175.942 176.094 -0.025 0.000 1.035 81 V CA -0.198 62.086 62.300 -0.027 0.000 0.873 81 V CB 1.820 33.633 31.823 -0.017 0.000 0.992 81 V HN 0.987 nan 8.190 nan 0.000 0.428 82 S N 2.548 118.234 115.700 -0.023 0.000 2.570 82 S HA 0.963 5.434 4.470 0.001 0.000 0.286 82 S C -0.119 174.473 174.600 -0.013 0.000 1.099 82 S CA 0.531 58.720 58.200 -0.019 0.000 0.913 82 S CB 1.742 64.928 63.200 -0.025 0.000 1.085 82 S HN 1.975 nan 8.310 nan 0.000 0.480 83 G N 3.488 112.283 108.800 -0.008 0.000 2.352 83 G HA2 -0.119 3.842 3.960 0.001 0.000 0.324 83 G HA3 -0.119 3.842 3.960 0.001 0.000 0.324 83 G C -0.113 174.785 174.900 -0.004 0.000 1.249 83 G CA -0.142 44.955 45.100 -0.006 0.000 1.053 83 G HN 0.593 nan 8.290 nan 0.000 0.492 84 N N 0.891 119.589 118.700 -0.003 0.000 2.331 84 N HA 0.052 4.792 4.740 0.001 0.000 0.180 84 N C 1.148 176.657 175.510 -0.002 0.000 1.019 84 N CA 1.787 54.836 53.050 -0.002 0.000 0.881 84 N CB -0.239 38.247 38.487 -0.002 0.000 0.972 84 N HN 0.826 nan 8.380 nan 0.000 0.435 85 R N -0.970 119.529 120.500 -0.003 0.000 2.781 85 R HA 0.459 4.800 4.340 0.001 0.000 0.269 85 R C -0.911 175.387 176.300 -0.003 0.000 1.025 85 R CA -0.785 55.313 56.100 -0.002 0.000 0.914 85 R CB 1.180 31.479 30.300 -0.002 0.000 1.236 85 R HN -0.251 nan 8.270 nan 0.000 0.465 86 I N 2.563 123.131 120.570 -0.003 0.000 2.396 86 I HA 0.165 4.336 4.170 0.001 0.000 0.289 86 I C 0.034 176.148 176.117 -0.004 0.000 1.056 86 I CA -0.327 60.971 61.300 -0.003 0.000 1.365 86 I CB 0.649 38.648 38.000 -0.002 0.000 1.407 86 I HN 0.472 nan 8.210 nan 0.000 0.509 87 I N 6.140 126.706 120.570 -0.006 0.000 2.392 87 I HA 0.272 4.443 4.170 0.001 0.000 0.295 87 I C 0.598 176.711 176.117 -0.007 0.000 0.985 87 I CA -0.718 60.578 61.300 -0.007 0.000 1.221 87 I CB 1.332 39.327 38.000 -0.008 0.000 1.366 87 I HN 0.432 nan 8.210 nan 0.000 0.467 88 E N 3.411 123.608 120.200 -0.005 0.000 2.345 88 E HA 0.441 4.791 4.350 0.001 0.000 0.259 88 E C 0.409 177.006 176.600 -0.006 0.000 1.117 88 E CA -0.375 56.022 56.400 -0.005 0.000 0.913 88 E CB 0.983 30.681 29.700 -0.003 0.000 1.057 88 E HN 0.749 nan 8.360 nan 0.000 0.432 89 G N 0.000 108.796 108.800 -0.006 0.000 5.446 89 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925