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 1i8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAS LSVATGEKVT IRcMTSTDID DDMNWYQQKP GEPPKFLISE DATA SEQUENCE GNTLRPGVPS RFSSSGTGTD FVFTIENTLS EDVGDYYcLQ SFNVPLTFGC DATA SEQUENCE GTKLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.547 122.139 120.570 0.036 0.000 2.342 2 I HA 0.276 4.451 4.170 0.010 0.000 0.291 2 I C 0.552 176.687 176.117 0.031 0.000 1.010 2 I CA -0.453 60.874 61.300 0.046 0.000 1.308 2 I CB 1.331 39.370 38.000 0.066 0.000 1.400 2 I HN 0.260 nan 8.210 nan 0.000 0.488 3 E N 6.128 126.349 120.200 0.036 0.000 2.204 3 E HA 0.512 4.867 4.350 0.010 0.000 0.276 3 E C -1.597 175.025 176.600 0.038 0.000 0.974 3 E CA -0.805 55.617 56.400 0.036 0.000 0.815 3 E CB 1.497 31.220 29.700 0.039 0.000 1.119 3 E HN 0.335 nan 8.360 nan 0.000 0.393 4 L N 2.902 124.146 121.223 0.036 0.000 2.341 4 L HA 0.401 4.747 4.340 0.010 0.000 0.278 4 L C -0.592 176.310 176.870 0.053 0.000 1.005 4 L CA -0.293 54.567 54.840 0.033 0.000 0.818 4 L CB 2.164 44.219 42.059 -0.006 0.000 1.259 4 L HN 0.501 nan 8.230 nan 0.000 0.418 5 T N 2.470 117.063 114.554 0.065 0.000 2.840 5 T HA 0.508 4.863 4.350 0.010 0.000 0.287 5 T C -0.385 174.368 174.700 0.089 0.000 0.991 5 T CA -0.706 61.437 62.100 0.072 0.000 0.964 5 T CB 1.407 70.315 68.868 0.067 0.000 0.954 5 T HN 0.429 nan 8.240 nan 0.000 0.438 6 Q N 1.624 121.478 119.800 0.090 0.000 2.221 6 Q HA 0.756 5.102 4.340 0.010 0.000 0.242 6 Q C -0.218 175.847 176.000 0.109 0.000 0.940 6 Q CA -0.819 55.056 55.803 0.120 0.000 0.896 6 Q CB 1.535 30.340 28.738 0.113 0.000 1.226 6 Q HN 0.833 nan 8.270 nan 0.000 0.463 7 S N -0.223 115.555 115.700 0.130 0.000 2.547 7 S HA 0.580 5.056 4.470 0.010 0.000 0.270 7 S C -2.889 171.772 174.600 0.102 0.000 1.150 7 S CA -1.399 56.860 58.200 0.098 0.000 0.850 7 S CB 1.729 64.979 63.200 0.084 0.000 1.118 7 S HN 0.384 nan 8.310 nan 0.000 0.461 8 P HA 0.240 nan 4.420 nan 0.000 0.271 8 P C 0.871 178.203 177.300 0.054 0.000 1.233 8 P CA -0.087 63.046 63.100 0.056 0.000 0.789 8 P CB 0.508 32.233 31.700 0.043 0.000 0.951 9 A N 1.978 124.823 122.820 0.042 0.000 1.972 9 A HA -0.018 4.308 4.320 0.010 0.000 0.219 9 A C 1.063 178.665 177.584 0.031 0.000 1.169 9 A CA 1.795 53.852 52.037 0.034 0.000 0.635 9 A CB -0.847 18.171 19.000 0.029 0.000 0.810 9 A HN 0.781 nan 8.150 nan 0.000 0.446 10 S N -1.995 113.726 115.700 0.035 0.000 2.565 10 S HA 0.687 5.163 4.470 0.010 0.000 0.269 10 S C -0.875 173.748 174.600 0.038 0.000 1.153 10 S CA -0.283 57.940 58.200 0.039 0.000 0.835 10 S CB 1.128 64.348 63.200 0.034 0.000 1.122 10 S HN 1.200 nan 8.310 nan 0.000 0.462 11 L N -1.844 119.404 121.223 0.043 0.000 2.671 11 L HA 0.948 5.294 4.340 0.010 0.000 0.259 11 L C -1.154 175.737 176.870 0.036 0.000 1.021 11 L CA -0.750 54.110 54.840 0.033 0.000 0.871 11 L CB 1.627 43.701 42.059 0.026 0.000 1.472 11 L HN 0.704 nan 8.230 nan 0.000 0.410 12 S N 0.917 116.632 115.700 0.026 0.000 2.605 12 S HA 0.836 5.312 4.470 0.010 0.000 0.308 12 S C -0.653 173.956 174.600 0.015 0.000 1.113 12 S CA -0.390 57.825 58.200 0.026 0.000 1.049 12 S CB 1.507 64.720 63.200 0.022 0.000 1.001 12 S HN 0.872 nan 8.310 nan 0.000 0.480 13 V N 2.053 121.976 119.914 0.014 0.000 3.113 13 V HA 1.043 5.169 4.120 0.010 0.000 0.316 13 V C 0.120 176.215 176.094 0.002 0.000 1.125 13 V CA -1.149 61.152 62.300 0.001 0.000 1.026 13 V CB 1.190 33.005 31.823 -0.013 0.000 1.080 13 V HN 0.939 nan 8.190 nan 0.000 0.444 14 A N 1.048 123.864 122.820 -0.006 0.000 2.293 14 A HA 0.733 5.059 4.320 0.010 0.000 0.302 14 A C 0.584 178.161 177.584 -0.011 0.000 1.119 14 A CA 0.002 52.035 52.037 -0.005 0.000 0.823 14 A CB 0.366 19.362 19.000 -0.008 0.000 1.097 14 A HN 1.514 nan 8.150 nan 0.000 0.491 15 T N -0.273 114.277 114.554 -0.008 0.000 2.908 15 T HA 0.412 4.768 4.350 0.010 0.000 0.301 15 T C 1.258 175.943 174.700 -0.025 0.000 1.019 15 T CA 0.517 62.609 62.100 -0.014 0.000 1.152 15 T CB 0.535 69.399 68.868 -0.006 0.000 0.966 15 T HN 2.359 nan 8.240 nan 0.000 0.540 16 G N 1.677 110.453 108.800 -0.039 0.000 2.175 16 G HA2 -0.198 3.768 3.960 0.010 0.000 0.244 16 G HA3 -0.198 3.768 3.960 0.010 0.000 0.244 16 G C -0.052 174.812 174.900 -0.060 0.000 0.982 16 G CA -0.192 44.878 45.100 -0.051 0.000 0.641 16 G HN 0.778 nan 8.290 nan 0.000 0.527 17 E N 0.495 120.662 120.200 -0.056 0.000 2.318 17 E HA 0.377 4.733 4.350 0.010 0.000 0.265 17 E C 0.354 176.904 176.600 -0.085 0.000 1.069 17 E CA -0.579 55.785 56.400 -0.060 0.000 0.893 17 E CB 1.238 30.912 29.700 -0.044 0.000 1.076 17 E HN 0.408 nan 8.360 nan 0.000 0.414 18 K N 1.208 121.554 120.400 -0.090 0.000 2.298 18 K HA 0.221 4.547 4.320 0.010 0.000 0.280 18 K C -0.364 176.169 176.600 -0.111 0.000 1.032 18 K CA -0.380 55.836 56.287 -0.119 0.000 0.958 18 K CB 0.831 33.264 32.500 -0.111 0.000 0.978 18 K HN 0.305 nan 8.250 nan 0.000 0.472 19 V N 1.358 121.187 119.914 -0.141 0.000 2.715 19 V HA 0.600 4.726 4.120 0.010 0.000 0.310 19 V C -0.971 175.048 176.094 -0.124 0.000 1.054 19 V CA -0.283 61.952 62.300 -0.109 0.000 0.928 19 V CB 1.947 33.711 31.823 -0.098 0.000 1.007 19 V HN 0.805 nan 8.190 nan 0.000 0.437 20 T N 6.947 121.457 114.554 -0.074 0.000 2.841 20 T HA 0.705 5.061 4.350 0.010 0.000 0.285 20 T C -0.542 174.157 174.700 -0.001 0.000 0.991 20 T CA -0.103 61.961 62.100 -0.059 0.000 0.966 20 T CB 1.001 69.842 68.868 -0.046 0.000 0.962 20 T HN 0.705 nan 8.240 nan 0.000 0.438 21 I N 2.621 123.210 120.570 0.032 0.000 2.647 21 I HA 0.559 4.735 4.170 0.010 0.000 0.295 21 I C -0.107 176.119 176.117 0.181 0.000 1.078 21 I CA -0.991 60.374 61.300 0.108 0.000 1.048 21 I CB 2.358 40.436 38.000 0.130 0.000 1.239 21 I HN 0.311 nan 8.210 nan 0.000 0.421 22 R N 3.120 123.776 120.500 0.259 0.000 2.854 22 R HA 0.737 5.083 4.340 0.010 0.000 0.271 22 R C -1.559 174.995 176.300 0.425 0.000 0.996 22 R CA -0.699 55.600 56.100 0.333 0.000 0.961 22 R CB 2.371 32.790 30.300 0.197 0.000 1.182 22 R HN 0.625 nan 8.270 nan 0.000 0.479 23 c N 3.516 122.390 118.600 0.456 0.000 2.599 23 c HA 0.543 5.119 4.570 0.010 0.000 0.354 23 c C -0.922 173.340 174.090 0.287 0.000 1.092 23 c CA -0.515 55.987 56.329 0.287 0.000 1.280 23 c CB 0.604 43.178 42.510 0.107 0.000 1.829 23 c HN 0.799 nan 8.230 nan 0.000 0.454 24 M N 4.662 124.380 119.600 0.197 0.000 2.508 24 M HA 0.515 5.000 4.480 0.010 0.000 0.327 24 M C 0.410 176.802 176.300 0.153 0.000 1.160 24 M CA -0.069 55.346 55.300 0.191 0.000 0.980 24 M CB 2.434 35.108 32.600 0.123 0.000 1.693 24 M HN 0.812 nan 8.290 nan 0.000 0.452 25 T N -2.222 112.435 114.554 0.172 0.000 2.940 25 T HA 0.388 4.744 4.350 0.010 0.000 0.288 25 T C 0.895 175.648 174.700 0.088 0.000 1.033 25 T CA -0.581 61.589 62.100 0.117 0.000 1.033 25 T CB 1.417 70.366 68.868 0.134 0.000 1.079 25 T HN 0.736 nan 8.240 nan 0.000 0.496 26 S N 0.071 115.810 115.700 0.066 0.000 2.489 26 S HA 0.209 4.684 4.470 0.010 0.000 0.228 26 S C 0.871 175.502 174.600 0.052 0.000 0.995 26 S CA 0.438 58.671 58.200 0.054 0.000 0.934 26 S CB -0.373 62.855 63.200 0.047 0.000 0.771 26 S HN 1.066 nan 8.310 nan 0.000 0.522 27 T N 0.359 114.948 114.554 0.059 0.000 2.802 27 T HA 0.337 4.693 4.350 0.010 0.000 0.311 27 T C -2.050 172.671 174.700 0.035 0.000 1.405 27 T CA -0.738 61.390 62.100 0.047 0.000 1.016 27 T CB 1.693 70.596 68.868 0.059 0.000 1.352 27 T HN 0.195 nan 8.240 nan 0.000 0.498 28 D N 0.801 121.194 120.400 -0.011 0.000 2.506 28 D HA 0.193 4.839 4.640 0.010 0.000 0.234 28 D C 1.225 177.366 176.300 -0.264 0.000 1.143 28 D CA 0.633 54.582 54.000 -0.086 0.000 0.871 28 D CB 0.323 41.050 40.800 -0.123 0.000 1.190 28 D HN 0.532 nan 8.370 nan 0.000 0.459 29 I N -0.892 119.506 120.570 -0.288 0.000 3.817 29 I HA 0.341 4.517 4.170 0.010 0.000 0.325 29 I C 0.109 175.859 176.117 -0.611 0.000 1.550 29 I CA -0.465 60.520 61.300 -0.524 0.000 1.100 29 I CB 0.320 38.242 38.000 -0.131 0.000 1.216 29 I HN 0.303 nan 8.210 nan 0.000 0.481 30 D N 2.870 122.949 120.400 -0.534 0.000 2.751 30 D HA -0.270 4.376 4.640 0.010 0.000 0.233 30 D C 0.175 176.447 176.300 -0.046 0.000 1.149 30 D CA 1.586 55.426 54.000 -0.266 0.000 0.682 30 D CB -0.906 39.740 40.800 -0.256 0.000 1.068 30 D HN 0.723 nan 8.370 nan 0.000 0.429 31 D N -0.756 119.680 120.400 0.059 0.000 2.911 31 D HA -0.203 4.443 4.640 0.010 0.000 0.227 31 D C -0.581 175.737 176.300 0.030 0.000 1.164 31 D CA 1.171 55.268 54.000 0.162 0.000 0.782 31 D CB -0.842 40.059 40.800 0.168 0.000 1.094 31 D HN 0.539 nan 8.370 nan 0.000 0.425 32 D N 0.398 120.773 120.400 -0.042 0.000 3.057 32 D HA 0.146 4.792 4.640 0.010 0.000 0.246 32 D C 0.444 176.643 176.300 -0.167 0.000 1.238 32 D CA -0.160 53.821 54.000 -0.032 0.000 0.949 32 D CB -0.085 40.761 40.800 0.076 0.000 1.086 32 D HN 0.214 nan 8.370 nan 0.000 0.487 33 M N 1.296 120.728 119.600 -0.279 0.000 2.300 33 M HA 0.315 4.801 4.480 0.010 0.000 0.348 33 M C -0.974 175.204 176.300 -0.202 0.000 1.151 33 M CA -0.418 54.610 55.300 -0.453 0.000 1.046 33 M CB 1.006 33.074 32.600 -0.887 0.000 1.647 33 M HN -0.135 nan 8.290 nan 0.000 0.451 34 N N 3.403 121.944 118.700 -0.265 0.000 2.229 34 N HA 0.475 5.221 4.740 0.010 0.000 0.298 34 N C -1.987 173.364 175.510 -0.266 0.000 1.114 34 N CA -0.305 52.700 53.050 -0.074 0.000 0.776 34 N CB 1.682 40.235 38.487 0.110 0.000 1.501 34 N HN 0.649 nan 8.380 nan 0.000 0.474 35 W N 0.941 122.173 121.300 -0.114 0.000 2.819 35 W HA 0.493 5.159 4.660 0.009 0.000 0.337 35 W C -0.856 175.485 176.519 -0.297 0.000 1.077 35 W CA -0.458 56.828 57.345 -0.099 0.000 1.226 35 W CB 1.075 30.501 29.460 -0.058 0.000 1.419 35 W HN 0.389 nan 8.180 nan 0.000 0.502 36 Y N 0.907 121.412 120.300 0.340 0.000 2.536 36 Y HA 0.436 4.991 4.550 0.009 0.000 0.347 36 Y C -0.209 175.760 175.900 0.115 0.000 1.000 36 Y CA -1.389 56.857 58.100 0.243 0.000 1.051 36 Y CB 2.335 40.919 38.460 0.207 0.000 1.259 36 Y HN 0.299 nan 8.280 nan 0.000 0.468 37 Q N 2.501 122.374 119.800 0.122 0.000 2.340 37 Q HA 0.399 4.745 4.340 0.010 0.000 0.268 37 Q C -1.682 174.268 176.000 -0.083 0.000 1.031 37 Q CA -0.825 54.823 55.803 -0.259 0.000 0.804 37 Q CB 2.121 30.668 28.738 -0.318 0.000 1.286 37 Q HN 0.820 nan 8.270 nan 0.000 0.448 38 Q N 3.514 123.263 119.800 -0.086 0.000 2.337 38 Q HA 0.419 4.765 4.340 0.010 0.000 0.270 38 Q C -1.482 174.501 176.000 -0.029 0.000 1.043 38 Q CA -0.552 55.252 55.803 0.002 0.000 0.794 38 Q CB 1.776 30.570 28.738 0.093 0.000 1.281 38 Q HN 0.538 nan 8.270 nan 0.000 0.446 39 K N 3.311 123.702 120.400 -0.016 0.000 2.123 39 K HA 0.521 4.847 4.320 0.010 0.000 0.248 39 K C -2.512 174.090 176.600 0.003 0.000 0.969 39 K CA -2.043 54.242 56.287 -0.003 0.000 0.882 39 K CB 1.217 33.720 32.500 0.006 0.000 1.080 39 K HN 0.433 nan 8.250 nan 0.000 0.441 40 P HA -0.018 nan 4.420 nan 0.000 0.264 40 P C 0.317 177.617 177.300 -0.001 0.000 1.193 40 P CA 0.725 63.829 63.100 0.006 0.000 0.763 40 P CB 0.444 32.150 31.700 0.011 0.000 0.810 41 G N 1.502 110.297 108.800 -0.009 0.000 2.168 41 G HA2 -0.246 3.720 3.960 0.010 0.000 0.263 41 G HA3 -0.246 3.720 3.960 0.010 0.000 0.263 41 G C -0.070 174.818 174.900 -0.019 0.000 0.977 41 G CA -0.045 45.046 45.100 -0.014 0.000 0.659 41 G HN 0.574 nan 8.290 nan 0.000 0.533 42 E N 0.427 120.614 120.200 -0.021 0.000 2.299 42 E HA 0.523 4.879 4.350 0.010 0.000 0.265 42 E C -2.395 174.178 176.600 -0.044 0.000 0.911 42 E CA -2.136 54.250 56.400 -0.024 0.000 0.789 42 E CB 2.258 31.952 29.700 -0.010 0.000 1.246 42 E HN 0.144 nan 8.360 nan 0.000 0.427 43 P HA 0.159 nan 4.420 nan 0.000 0.272 43 P C -2.618 174.641 177.300 -0.069 0.000 1.240 43 P CA -1.363 61.684 63.100 -0.088 0.000 0.791 43 P CB -0.487 31.163 31.700 -0.084 0.000 0.978 44 P HA 0.117 nan 4.420 nan 0.000 0.266 44 P C -0.192 177.172 177.300 0.107 0.000 1.195 44 P CA 0.366 63.445 63.100 -0.034 0.000 0.768 44 P CB 0.307 31.876 31.700 -0.219 0.000 0.838 45 K N 4.160 124.682 120.400 0.203 0.000 2.206 45 K HA 0.294 4.620 4.320 0.010 0.000 0.264 45 K C -0.816 176.014 176.600 0.384 0.000 0.967 45 K CA -0.669 55.756 56.287 0.229 0.000 0.844 45 K CB 0.513 33.076 32.500 0.105 0.000 1.099 45 K HN 0.382 nan 8.250 nan 0.000 0.441 46 F N 6.710 126.771 119.950 0.185 0.000 2.502 46 F HA 0.022 4.554 4.527 0.009 0.000 0.371 46 F C 0.543 176.271 175.800 -0.120 0.000 1.083 46 F CA -0.405 57.550 58.000 -0.074 0.000 1.174 46 F CB 0.506 39.519 39.000 0.021 0.000 1.096 46 F HN 0.577 nan 8.300 nan 0.000 0.545 47 L N 6.077 127.261 121.223 -0.066 0.000 2.362 47 L HA 0.229 4.575 4.340 0.010 0.000 0.204 47 L C -0.025 176.723 176.870 -0.203 0.000 1.060 47 L CA 0.252 55.019 54.840 -0.122 0.000 0.827 47 L CB 0.316 42.365 42.059 -0.016 0.000 1.027 47 L HN 0.431 nan 8.230 nan 0.000 0.474 48 I N 0.055 120.508 120.570 -0.194 0.000 2.533 48 I HA 0.254 4.430 4.170 0.010 0.000 0.290 48 I C -0.165 175.786 176.117 -0.277 0.000 1.056 48 I CA -0.072 61.159 61.300 -0.115 0.000 1.057 48 I CB 1.893 40.051 38.000 0.264 0.000 1.240 48 I HN 0.067 nan 8.210 nan 0.000 0.423 49 S N 4.032 119.532 115.700 -0.334 0.000 2.767 49 S HA 0.520 4.996 4.470 0.010 0.000 0.300 49 S C -0.238 174.374 174.600 0.021 0.000 1.123 49 S CA -0.896 57.215 58.200 -0.147 0.000 0.992 49 S CB 1.239 64.311 63.200 -0.213 0.000 1.138 49 S HN 0.530 nan 8.310 nan 0.000 0.550 50 E N 0.192 120.436 120.200 0.074 0.000 2.653 50 E HA 0.307 4.663 4.350 0.010 0.000 0.264 50 E C 0.977 177.613 176.600 0.060 0.000 0.949 50 E CA 1.079 57.515 56.400 0.060 0.000 0.953 50 E CB -0.314 29.429 29.700 0.072 0.000 0.925 50 E HN 1.172 nan 8.360 nan 0.000 0.475 51 G N 3.566 112.413 108.800 0.078 0.000 2.149 51 G HA2 -0.381 3.585 3.960 0.010 0.000 0.235 51 G HA3 -0.381 3.585 3.960 0.010 0.000 0.235 51 G C 0.052 175.004 174.900 0.085 0.000 1.018 51 G CA 0.021 45.169 45.100 0.081 0.000 0.728 51 G HN 0.861 nan 8.290 nan 0.000 0.508 52 N N -0.765 118.008 118.700 0.121 0.000 2.699 52 N HA -0.175 4.570 4.740 0.010 0.000 0.256 52 N C 0.137 175.687 175.510 0.067 0.000 0.993 52 N CA 1.298 54.428 53.050 0.134 0.000 0.759 52 N CB -0.536 38.042 38.487 0.151 0.000 0.906 52 N HN 0.681 nan 8.380 nan 0.000 0.541 53 T N 0.483 115.055 114.554 0.030 0.000 2.807 53 T HA 0.463 4.819 4.350 0.010 0.000 0.279 53 T C -0.289 174.378 174.700 -0.055 0.000 0.993 53 T CA -0.800 61.294 62.100 -0.011 0.000 0.970 53 T CB 0.961 69.819 68.868 -0.017 0.000 0.950 53 T HN 0.227 nan 8.240 nan 0.000 0.441 54 L N 5.606 126.804 121.223 -0.042 0.000 2.453 54 L HA 0.376 4.722 4.340 0.010 0.000 0.272 54 L C 0.807 177.611 176.870 -0.110 0.000 1.182 54 L CA 0.232 55.036 54.840 -0.059 0.000 0.858 54 L CB 0.273 42.324 42.059 -0.014 0.000 1.120 54 L HN 0.621 nan 8.230 nan 0.000 0.474 55 R N 5.823 126.215 120.500 -0.180 0.000 2.643 55 R HA 0.218 4.564 4.340 0.010 0.000 0.270 55 R C -2.170 174.080 176.300 -0.084 0.000 1.061 55 R CA -1.416 54.571 56.100 -0.189 0.000 1.107 55 R CB -0.210 29.934 30.300 -0.261 0.000 0.999 55 R HN 0.522 nan 8.270 nan 0.000 0.460 56 P HA -0.008 nan 4.420 nan 0.000 0.268 56 P C 0.573 177.869 177.300 -0.006 0.000 1.205 56 P CA 0.438 63.528 63.100 -0.018 0.000 0.771 56 P CB 0.671 32.366 31.700 -0.007 0.000 0.858 57 G N 1.209 110.013 108.800 0.007 0.000 2.217 57 G HA2 -0.205 3.761 3.960 0.010 0.000 0.246 57 G HA3 -0.205 3.761 3.960 0.010 0.000 0.246 57 G C -0.034 174.881 174.900 0.025 0.000 0.990 57 G CA -0.016 45.096 45.100 0.019 0.000 0.627 57 G HN 0.555 nan 8.290 nan 0.000 0.522 58 V N 2.681 122.603 119.914 0.013 0.000 2.546 58 V HA 0.460 4.586 4.120 0.010 0.000 0.284 58 V C -1.368 174.796 176.094 0.116 0.000 1.050 58 V CA -1.349 60.964 62.300 0.021 0.000 0.981 58 V CB 1.267 33.054 31.823 -0.060 0.000 0.990 58 V HN 0.147 nan 8.190 nan 0.000 0.474 59 P HA 0.045 nan 4.420 nan 0.000 0.264 59 P C 0.619 178.059 177.300 0.233 0.000 1.183 59 P CA 0.348 63.598 63.100 0.250 0.000 0.763 59 P CB 0.410 32.312 31.700 0.336 0.000 0.807 60 S N 2.177 117.932 115.700 0.091 0.000 2.547 60 S HA -0.121 4.355 4.470 0.010 0.000 0.235 60 S C 1.531 176.111 174.600 -0.033 0.000 0.980 60 S CA 0.543 58.765 58.200 0.036 0.000 0.941 60 S CB -0.514 62.687 63.200 0.002 0.000 0.763 60 S HN 0.566 nan 8.310 nan 0.000 0.532 61 R N 0.322 120.762 120.500 -0.101 0.000 2.235 61 R HA 0.061 4.407 4.340 0.010 0.000 0.213 61 R C -0.332 175.708 176.300 -0.434 0.000 1.059 61 R CA 0.551 56.481 56.100 -0.282 0.000 0.997 61 R CB -0.450 29.625 30.300 -0.375 0.000 0.884 61 R HN 0.240 nan 8.270 nan 0.000 0.462 62 F N 1.364 121.208 119.950 -0.176 0.000 2.396 62 F HA 0.369 4.902 4.527 0.009 0.000 0.343 62 F C 0.331 175.929 175.800 -0.336 0.000 1.104 62 F CA -0.319 57.487 58.000 -0.324 0.000 1.161 62 F CB 1.703 40.598 39.000 -0.174 0.000 1.146 62 F HN -0.072 nan 8.300 nan 0.000 0.522 63 S N 0.348 115.834 115.700 -0.356 0.000 2.638 63 S HA 0.804 5.280 4.470 0.010 0.000 0.274 63 S C -1.072 173.305 174.600 -0.372 0.000 1.157 63 S CA -1.028 57.013 58.200 -0.265 0.000 0.826 63 S CB 2.024 65.094 63.200 -0.217 0.000 1.139 63 S HN 0.649 nan 8.310 nan 0.000 0.474 64 S N 0.005 115.603 115.700 -0.171 0.000 2.607 64 S HA 0.955 5.431 4.470 0.010 0.000 0.273 64 S C -0.806 173.809 174.600 0.025 0.000 1.148 64 S CA -0.608 57.530 58.200 -0.104 0.000 0.833 64 S CB 1.623 64.837 63.200 0.023 0.000 1.130 64 S HN 1.292 nan 8.310 nan 0.000 0.470 65 S N -0.482 115.284 115.700 0.109 0.000 2.727 65 S HA 0.990 5.466 4.470 0.010 0.000 0.278 65 S C 0.043 174.753 174.600 0.184 0.000 1.186 65 S CA -0.450 57.819 58.200 0.115 0.000 0.836 65 S CB 0.625 63.840 63.200 0.025 0.000 1.186 65 S HN 2.710 nan 8.310 nan 0.000 0.499 66 G N -0.804 108.026 108.800 0.050 0.000 2.515 66 G HA2 0.402 4.368 3.960 0.010 0.000 0.686 66 G HA3 0.402 4.368 3.960 0.010 0.000 0.686 66 G C -0.602 174.115 174.900 -0.306 0.000 1.274 66 G CA -0.041 44.953 45.100 -0.178 0.000 0.874 66 G HN 1.540 nan 8.290 nan 0.000 0.631 67 T N -1.053 113.135 114.554 -0.610 0.000 2.762 67 T HA 0.844 5.199 4.350 0.010 0.000 0.301 67 T C 1.317 175.675 174.700 -0.570 0.000 1.299 67 T CA 1.783 63.627 62.100 -0.426 0.000 1.005 67 T CB 0.973 69.760 68.868 -0.134 0.000 1.377 67 T HN 2.849 nan 8.240 nan 0.000 0.504 68 G N 1.487 110.162 108.800 -0.208 0.000 2.595 68 G HA2 -0.314 3.652 3.960 0.010 0.000 0.297 68 G HA3 -0.314 3.652 3.960 0.010 0.000 0.297 68 G C 0.879 175.757 174.900 -0.037 0.000 1.181 68 G CA 1.628 46.658 45.100 -0.116 0.000 0.963 68 G HN 1.874 nan 8.290 nan 0.000 0.541 69 T N -2.397 112.099 114.554 -0.095 0.000 3.132 69 T HA 0.496 4.852 4.350 0.010 0.000 0.274 69 T C -0.101 174.600 174.700 0.001 0.000 1.011 69 T CA 1.085 63.225 62.100 0.067 0.000 0.899 69 T CB 0.805 69.702 68.868 0.048 0.000 1.089 69 T HN 0.603 nan 8.240 nan 0.000 0.543 70 D N 0.556 120.730 120.400 -0.377 0.000 2.421 70 D HA 0.501 5.147 4.640 0.010 0.000 0.254 70 D C -1.466 174.565 176.300 -0.448 0.000 1.238 70 D CA -0.675 53.187 54.000 -0.230 0.000 0.919 70 D CB 0.518 41.218 40.800 -0.167 0.000 1.152 70 D HN 0.167 nan 8.370 nan 0.000 0.552 71 F N 1.692 121.737 119.950 0.158 0.000 2.546 71 F HA 0.656 5.187 4.527 0.007 0.000 0.320 71 F C 0.039 176.044 175.800 0.341 0.000 1.076 71 F CA -0.928 57.227 58.000 0.259 0.000 0.928 71 F CB 1.997 41.193 39.000 0.327 0.000 1.189 71 F HN -0.051 nan 8.300 nan 0.000 0.465 72 V N 1.924 122.116 119.914 0.463 0.000 2.876 72 V HA 0.495 4.621 4.120 0.010 0.000 0.312 72 V C -1.421 174.667 176.094 -0.009 0.000 1.085 72 V CA -1.094 61.341 62.300 0.225 0.000 0.945 72 V CB 2.258 34.125 31.823 0.073 0.000 1.017 72 V HN 0.624 nan 8.190 nan 0.000 0.428 73 F N 2.854 122.488 119.950 -0.527 0.000 2.540 73 F HA 0.816 5.348 4.527 0.009 0.000 0.317 73 F C -0.015 175.518 175.800 -0.445 0.000 1.104 73 F CA 0.036 57.535 58.000 -0.836 0.000 0.913 73 F CB 2.178 40.125 39.000 -1.754 0.000 1.170 73 F HN 0.701 nan 8.300 nan 0.000 0.450 74 T N 4.192 118.225 114.554 -0.870 0.000 2.909 74 T HA 0.724 5.080 4.350 0.010 0.000 0.299 74 T C -0.959 173.280 174.700 -0.768 0.000 1.073 74 T CA -0.754 60.982 62.100 -0.606 0.000 0.999 74 T CB 1.766 70.419 68.868 -0.359 0.000 1.098 74 T HN 0.530 nan 8.240 nan 0.000 0.477 75 I N 1.982 122.234 120.570 -0.531 0.000 2.410 75 I HA 0.364 4.540 4.170 0.010 0.000 0.286 75 I C 0.081 175.969 176.117 -0.382 0.000 1.009 75 I CA -0.909 60.054 61.300 -0.561 0.000 1.111 75 I CB 1.726 39.421 38.000 -0.507 0.000 1.262 75 I HN 0.582 nan 8.210 nan 0.000 0.443 76 E N 4.693 124.678 120.200 -0.358 0.000 2.313 76 E HA 0.212 4.568 4.350 0.010 0.000 0.272 76 E C -0.234 176.226 176.600 -0.233 0.000 1.038 76 E CA -0.376 55.879 56.400 -0.243 0.000 0.863 76 E CB 0.813 30.393 29.700 -0.201 0.000 1.060 76 E HN 0.595 nan 8.360 nan 0.000 0.402 77 N N 0.256 118.857 118.700 -0.166 0.000 2.696 77 N HA -0.153 4.593 4.740 0.010 0.000 0.256 77 N C -0.858 174.560 175.510 -0.153 0.000 1.031 77 N CA 0.545 53.514 53.050 -0.136 0.000 0.730 77 N CB -1.508 36.907 38.487 -0.120 0.000 0.894 77 N HN 0.345 nan 8.380 nan 0.000 0.544 78 T N 0.863 115.328 114.554 -0.148 0.000 2.946 78 T HA 0.240 4.596 4.350 0.010 0.000 0.311 78 T C 0.836 175.496 174.700 -0.066 0.000 1.063 78 T CA -0.006 62.016 62.100 -0.130 0.000 1.139 78 T CB 0.868 69.679 68.868 -0.095 0.000 0.994 78 T HN 0.204 nan 8.240 nan 0.000 0.547 79 L N 1.775 122.977 121.223 -0.036 0.000 2.313 79 L HA 0.341 4.687 4.340 0.010 0.000 0.268 79 L C 1.775 178.670 176.870 0.042 0.000 1.010 79 L CA -0.960 53.883 54.840 0.004 0.000 0.814 79 L CB 1.671 43.739 42.059 0.014 0.000 1.304 79 L HN 0.777 nan 8.230 nan 0.000 0.441 80 S N -0.597 115.128 115.700 0.043 0.000 2.400 80 S HA -0.216 4.260 4.470 0.010 0.000 0.232 80 S C 1.271 175.920 174.600 0.081 0.000 1.025 80 S CA 1.421 59.654 58.200 0.056 0.000 0.993 80 S CB -0.587 62.638 63.200 0.042 0.000 0.808 80 S HN 0.819 nan 8.310 nan 0.000 0.478 81 E N 1.508 121.761 120.200 0.089 0.000 2.463 81 E HA -0.135 4.221 4.350 0.010 0.000 0.201 81 E C 0.343 177.045 176.600 0.170 0.000 1.045 81 E CA 1.024 57.491 56.400 0.112 0.000 0.872 81 E CB -0.376 29.388 29.700 0.108 0.000 0.797 81 E HN 0.422 nan 8.360 nan 0.000 0.538 82 D N 1.547 122.070 120.400 0.205 0.000 2.340 82 D HA 0.004 4.650 4.640 0.010 0.000 0.220 82 D C 0.517 177.014 176.300 0.328 0.000 1.039 82 D CA 0.192 54.395 54.000 0.338 0.000 0.866 82 D CB 0.386 41.388 40.800 0.338 0.000 0.913 82 D HN 0.197 nan 8.370 nan 0.000 0.523 83 V N -0.970 119.067 119.914 0.205 0.000 2.599 83 V HA 0.603 4.729 4.120 0.010 0.000 0.300 83 V C 0.825 177.005 176.094 0.143 0.000 1.034 83 V CA 0.040 62.446 62.300 0.176 0.000 1.115 83 V CB 0.572 32.460 31.823 0.109 0.000 0.934 83 V HN 0.223 nan 8.190 nan 0.000 0.485 84 G N 2.963 111.845 108.800 0.136 0.000 2.327 84 G HA2 0.321 4.287 3.960 0.010 0.000 0.291 84 G HA3 0.321 4.287 3.960 0.010 0.000 0.291 84 G C -1.978 172.907 174.900 -0.026 0.000 1.290 84 G CA -0.682 44.419 45.100 0.001 0.000 0.857 84 G HN 0.711 nan 8.290 nan 0.000 0.520 85 D N 0.139 120.460 120.400 -0.131 0.000 2.193 85 D HA 0.571 5.217 4.640 0.010 0.000 0.244 85 D C -1.021 175.074 176.300 -0.343 0.000 1.064 85 D CA 0.238 54.148 54.000 -0.151 0.000 0.845 85 D CB 1.387 42.133 40.800 -0.091 0.000 1.148 85 D HN 0.269 nan 8.370 nan 0.000 0.464 86 Y N 1.360 121.555 120.300 -0.176 0.000 2.352 86 Y HA 0.376 4.932 4.550 0.009 0.000 0.339 86 Y C -0.423 175.373 175.900 -0.173 0.000 0.992 86 Y CA -0.764 57.285 58.100 -0.085 0.000 1.100 86 Y CB 1.145 39.534 38.460 -0.119 0.000 1.192 86 Y HN 0.253 nan 8.280 nan 0.000 0.458 87 Y N 1.714 122.165 120.300 0.253 0.000 2.446 87 Y HA 0.563 5.118 4.550 0.009 0.000 0.345 87 Y C 0.025 175.999 175.900 0.123 0.000 0.984 87 Y CA -1.403 56.820 58.100 0.204 0.000 1.058 87 Y CB 1.422 39.998 38.460 0.193 0.000 1.220 87 Y HN 0.709 nan 8.280 nan 0.000 0.455 88 c N 2.287 120.878 118.600 -0.016 0.000 2.399 88 c HA 0.933 5.509 4.570 0.010 0.000 0.348 88 c C -0.769 173.213 174.090 -0.180 0.000 1.183 88 c CA -1.103 54.892 56.329 -0.558 0.000 2.023 88 c CB 0.838 42.673 42.510 -1.125 0.000 2.361 88 c HN 0.841 nan 8.230 nan 0.000 0.521 89 L N 2.210 123.250 121.223 -0.306 0.000 2.493 89 L HA 0.605 4.951 4.340 0.010 0.000 0.265 89 L C -0.762 175.894 176.870 -0.356 0.000 0.954 89 L CA -0.154 54.461 54.840 -0.374 0.000 0.844 89 L CB 2.011 43.852 42.059 -0.364 0.000 1.302 89 L HN 0.987 nan 8.230 nan 0.000 0.405 90 Q N 2.229 121.829 119.800 -0.333 0.000 2.256 90 Q HA 0.672 5.018 4.340 0.010 0.000 0.257 90 Q C -0.360 175.532 176.000 -0.180 0.000 0.936 90 Q CA 0.197 55.863 55.803 -0.228 0.000 0.903 90 Q CB 1.761 30.408 28.738 -0.150 0.000 1.263 90 Q HN 0.599 nan 8.270 nan 0.000 0.440 91 S N 1.570 117.217 115.700 -0.088 0.000 2.754 91 S HA 0.167 4.643 4.470 0.010 0.000 0.247 91 S C 0.293 174.912 174.600 0.032 0.000 1.031 91 S CA -0.527 57.639 58.200 -0.057 0.000 1.014 91 S CB -0.369 62.802 63.200 -0.049 0.000 0.918 91 S HN 0.592 nan 8.310 nan 0.000 0.519 92 F N 3.044 122.943 119.950 -0.086 0.000 2.128 92 F HA 0.334 4.866 4.527 0.007 0.000 0.295 92 F C 0.476 176.250 175.800 -0.043 0.000 1.100 92 F CA 0.724 58.694 58.000 -0.050 0.000 1.260 92 F CB -0.241 38.736 39.000 -0.038 0.000 1.009 92 F HN 0.240 nan 8.300 nan 0.000 0.476 93 N N -0.685 117.909 118.700 -0.176 0.000 2.262 93 N HA 0.365 5.111 4.740 0.010 0.000 0.295 93 N C -1.833 173.594 175.510 -0.137 0.000 1.161 93 N CA -0.800 52.088 53.050 -0.271 0.000 0.767 93 N CB 2.919 41.277 38.487 -0.216 0.000 1.499 93 N HN -0.212 nan 8.380 nan 0.000 0.476 94 V N 2.757 122.591 119.914 -0.133 0.000 2.546 94 V HA 0.332 4.458 4.120 0.010 0.000 0.284 94 V C -1.780 174.274 176.094 -0.067 0.000 1.050 94 V CA -1.412 60.834 62.300 -0.090 0.000 0.981 94 V CB 1.187 32.957 31.823 -0.089 0.000 0.990 94 V HN 0.603 nan 8.190 nan 0.000 0.474 95 P HA 0.166 nan 4.420 nan 0.000 0.271 95 P C -0.604 176.661 177.300 -0.058 0.000 1.216 95 P CA -0.213 62.863 63.100 -0.040 0.000 0.771 95 P CB 0.577 32.266 31.700 -0.018 0.000 0.864 96 L N 3.132 124.306 121.223 -0.082 0.000 2.456 96 L HA 0.233 4.579 4.340 0.010 0.000 0.272 96 L C 1.080 177.853 176.870 -0.163 0.000 1.189 96 L CA 0.435 55.181 54.840 -0.157 0.000 0.846 96 L CB 0.303 42.232 42.059 -0.216 0.000 1.111 96 L HN 0.571 nan 8.230 nan 0.000 0.475 97 T N -0.741 113.676 114.554 -0.228 0.000 2.900 97 T HA 0.674 5.030 4.350 0.010 0.000 0.295 97 T C -0.722 173.831 174.700 -0.245 0.000 1.044 97 T CA -0.704 61.328 62.100 -0.114 0.000 0.995 97 T CB 1.674 70.526 68.868 -0.027 0.000 1.072 97 T HN 0.145 nan 8.240 nan 0.000 0.473 98 F N 0.367 120.288 119.950 -0.048 0.000 2.522 98 F HA 0.718 5.252 4.527 0.011 0.000 0.324 98 F C 1.136 176.939 175.800 0.005 0.000 1.077 98 F CA -0.693 57.286 58.000 -0.035 0.000 0.944 98 F CB 1.764 40.732 39.000 -0.053 0.000 1.175 98 F HN 1.004 nan 8.300 nan 0.000 0.468 99 G N -0.524 108.405 108.800 0.214 0.000 2.599 99 G HA2 0.214 4.180 3.960 0.010 0.000 0.264 99 G HA3 0.214 4.180 3.960 0.010 0.000 0.264 99 G C -0.198 174.852 174.900 0.250 0.000 1.200 99 G CA -0.396 44.801 45.100 0.161 0.000 0.896 99 G HN 0.904 nan 8.290 nan 0.000 0.536 100 C N 0.904 120.304 119.300 0.167 0.000 2.435 100 C HA 0.634 5.100 4.460 0.010 0.000 0.326 100 C C 1.217 176.236 174.990 0.048 0.000 1.328 100 C CA 0.552 59.686 59.018 0.193 0.000 1.741 100 C CB -2.388 25.422 27.740 0.117 0.000 1.998 100 C HN 1.585 nan 8.230 nan 0.000 0.585 101 G N 1.298 109.999 108.800 -0.165 0.000 2.692 101 G HA2 -0.027 3.939 3.960 0.010 0.000 0.686 101 G HA3 -0.027 3.939 3.960 0.010 0.000 0.686 101 G C -0.585 174.183 174.900 -0.220 0.000 1.243 101 G CA -0.259 44.471 45.100 -0.616 0.000 0.782 101 G HN 0.433 nan 8.290 nan 0.000 0.625 102 T N 1.964 116.427 114.554 -0.152 0.000 2.812 102 T HA 0.532 4.888 4.350 0.010 0.000 0.282 102 T C 0.268 174.990 174.700 0.036 0.000 0.990 102 T CA -0.580 61.523 62.100 0.006 0.000 0.960 102 T CB 1.600 70.525 68.868 0.096 0.000 0.948 102 T HN 0.704 nan 8.240 nan 0.000 0.438 103 K N 3.576 123.998 120.400 0.037 0.000 2.276 103 K HA 0.471 4.797 4.320 0.010 0.000 0.285 103 K C -1.048 175.620 176.600 0.112 0.000 1.062 103 K CA -0.681 55.642 56.287 0.061 0.000 0.918 103 K CB 0.500 33.020 32.500 0.035 0.000 1.055 103 K HN 0.334 nan 8.250 nan 0.000 0.477 104 L N 4.051 125.381 121.223 0.178 0.000 2.322 104 L HA 0.406 4.752 4.340 0.010 0.000 0.281 104 L C -1.114 175.840 176.870 0.139 0.000 1.014 104 L CA 0.070 55.016 54.840 0.178 0.000 0.815 104 L CB 1.594 43.824 42.059 0.285 0.000 1.247 104 L HN 0.714 nan 8.230 nan 0.000 0.421 105 E N 4.811 125.067 120.200 0.094 0.000 2.312 105 E HA 0.575 4.931 4.350 0.010 0.000 0.267 105 E C -1.076 175.560 176.600 0.060 0.000 0.894 105 E CA -0.901 55.543 56.400 0.073 0.000 0.773 105 E CB 2.415 32.146 29.700 0.053 0.000 1.241 105 E HN 0.373 nan 8.360 nan 0.000 0.432 106 I N 0.000 120.602 120.570 0.053 0.000 2.984 106 I HA 0.000 4.176 4.170 0.010 0.000 0.288 106 I CA 0.000 61.323 61.300 0.039 0.000 1.566 106 I CB 0.000 38.026 38.000 0.043 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494