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 3g96_1_B DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.123 176.300 -0.295 0.000 0.893 7 R CA 0.000 56.025 56.100 -0.124 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.402 nan 4.420 nan 0.000 0.272 8 P C -0.962 175.995 177.300 -0.571 0.000 1.223 8 P CA -0.532 61.858 63.100 -1.184 0.000 0.784 8 P CB 0.698 31.850 31.700 -0.913 0.000 0.923 9 N N 0.041 118.493 118.700 -0.414 0.000 2.329 9 N HA 0.122 4.863 4.740 0.002 0.000 0.282 9 N C 0.657 176.215 175.510 0.079 0.000 1.198 9 N CA -0.406 52.623 53.050 -0.035 0.000 0.790 9 N CB 0.951 39.507 38.487 0.114 0.000 1.579 9 N HN 0.318 nan 8.380 nan 0.000 0.475 10 H N 0.100 119.227 119.070 0.095 0.000 2.390 10 H HA -0.033 4.524 4.556 0.001 0.000 0.298 10 H C 0.170 175.630 175.328 0.219 0.000 1.106 10 H CA 1.642 57.777 56.048 0.145 0.000 1.297 10 H CB 0.131 29.955 29.762 0.105 0.000 1.375 10 H HN 0.353 nan 8.280 nan 0.000 0.509 11 T N 2.133 116.880 114.554 0.322 0.000 2.799 11 T HA 0.429 4.780 4.350 0.002 0.000 0.286 11 T C 0.317 175.192 174.700 0.293 0.000 0.973 11 T CA -0.684 61.583 62.100 0.279 0.000 1.035 11 T CB 1.097 70.115 68.868 0.251 0.000 0.932 11 T HN 0.206 nan 8.240 nan 0.000 0.469 12 I N 0.870 121.567 120.570 0.212 0.000 2.354 12 I HA 0.548 4.719 4.170 0.002 0.000 0.292 12 I C -0.580 175.551 176.117 0.023 0.000 0.989 12 I CA -1.335 60.026 61.300 0.102 0.000 1.188 12 I CB 0.728 38.720 38.000 -0.013 0.000 1.342 12 I HN 0.560 nan 8.210 nan 0.000 0.457 13 Y N 7.299 127.534 120.300 -0.107 0.000 2.336 13 Y HA 0.699 5.250 4.550 0.002 0.000 0.335 13 Y C -0.804 174.917 175.900 -0.298 0.000 1.046 13 Y CA -0.400 57.500 58.100 -0.334 0.000 1.198 13 Y CB 0.871 39.190 38.460 -0.235 0.000 1.182 13 Y HN 0.561 nan 8.280 nan 0.000 0.502 14 I N 7.730 127.742 120.570 -0.931 0.000 2.474 14 I HA 0.367 4.538 4.170 0.002 0.000 0.294 14 I C -0.771 174.838 176.117 -0.846 0.000 1.005 14 I CA -0.832 60.084 61.300 -0.641 0.000 1.113 14 I CB 1.694 39.465 38.000 -0.383 0.000 1.289 14 I HN 0.747 nan 8.210 nan 0.000 0.436 15 N N 3.858 122.289 118.700 -0.447 0.000 2.831 15 N HA 0.334 5.075 4.740 0.002 0.000 0.276 15 N C -0.171 175.293 175.510 -0.076 0.000 1.416 15 N CA -0.737 52.153 53.050 -0.266 0.000 0.799 15 N CB 1.056 39.477 38.487 -0.111 0.000 1.554 15 N HN 0.590 nan 8.380 nan 0.000 0.541 16 N N -1.308 117.377 118.700 -0.025 0.000 2.776 16 N HA -0.143 4.598 4.740 0.002 0.000 0.249 16 N C -1.301 174.235 175.510 0.042 0.000 1.111 16 N CA 0.427 53.486 53.050 0.016 0.000 0.711 16 N CB -1.617 36.887 38.487 0.029 0.000 1.065 16 N HN 0.585 nan 8.380 nan 0.000 0.556 17 L N 0.020 121.265 121.223 0.037 0.000 2.453 17 L HA 0.256 4.597 4.340 0.002 0.000 0.261 17 L C 1.202 178.096 176.870 0.040 0.000 1.179 17 L CA -0.673 54.223 54.840 0.093 0.000 0.813 17 L CB 0.282 42.399 42.059 0.097 0.000 1.110 17 L HN 0.191 nan 8.230 nan 0.000 0.466 18 N N 1.167 119.883 118.700 0.027 0.000 2.438 18 N HA -0.043 4.698 4.740 0.002 0.000 0.267 18 N C 0.578 176.032 175.510 -0.092 0.000 1.222 18 N CA 0.393 53.413 53.050 -0.051 0.000 0.930 18 N CB 0.695 39.120 38.487 -0.103 0.000 1.083 18 N HN 0.515 nan 8.380 nan 0.000 0.476 19 E N 1.395 121.558 120.200 -0.062 0.000 2.418 19 E HA -0.082 4.268 4.350 0.002 0.000 0.197 19 E C 0.906 177.458 176.600 -0.080 0.000 1.026 19 E CA 0.515 56.880 56.400 -0.057 0.000 0.862 19 E CB 0.326 30.008 29.700 -0.031 0.000 0.799 19 E HN 0.377 nan 8.360 nan 0.000 0.518 20 K N 0.101 120.439 120.400 -0.103 0.000 2.432 20 K HA 0.046 4.366 4.320 0.002 0.000 0.196 20 K C 0.490 177.000 176.600 -0.151 0.000 1.038 20 K CA 0.266 56.490 56.287 -0.106 0.000 0.986 20 K CB -0.179 32.266 32.500 -0.091 0.000 0.782 20 K HN 0.050 nan 8.250 nan 0.000 0.485 21 I N 2.290 122.720 120.570 -0.233 0.000 2.365 21 I HA 0.138 4.309 4.170 0.002 0.000 0.291 21 I C 0.458 176.471 176.117 -0.174 0.000 1.004 21 I CA -0.793 60.325 61.300 -0.304 0.000 1.311 21 I CB 1.161 38.751 38.000 -0.682 0.000 1.401 21 I HN 0.175 nan 8.210 nan 0.000 0.491 22 K N 6.238 126.567 120.400 -0.119 0.000 2.276 22 K HA 0.144 4.465 4.320 0.002 0.000 0.259 22 K C 0.950 177.530 176.600 -0.034 0.000 1.001 22 K CA -0.536 55.716 56.287 -0.059 0.000 0.927 22 K CB 0.822 33.300 32.500 -0.036 0.000 0.969 22 K HN 0.414 nan 8.250 nan 0.000 0.490 23 K N 1.477 121.870 120.400 -0.011 0.000 2.001 23 K HA -0.268 4.052 4.320 0.002 0.000 0.214 23 K C 1.343 177.960 176.600 0.028 0.000 1.050 23 K CA 2.632 58.925 56.287 0.010 0.000 0.934 23 K CB -0.403 32.105 32.500 0.013 0.000 0.718 23 K HN 0.872 nan 8.250 nan 0.000 0.443 24 D N 0.111 120.527 120.400 0.026 0.000 2.183 24 D HA -0.125 4.516 4.640 0.002 0.000 0.203 24 D C 1.931 178.268 176.300 0.061 0.000 0.969 24 D CA 1.056 55.079 54.000 0.039 0.000 0.842 24 D CB 0.152 40.968 40.800 0.027 0.000 0.957 24 D HN 0.364 nan 8.370 nan 0.000 0.484 25 E N -0.573 119.660 120.200 0.056 0.000 2.051 25 E HA -0.178 4.173 4.350 0.002 0.000 0.192 25 E C 2.037 178.732 176.600 0.158 0.000 0.991 25 E CA 0.603 57.057 56.400 0.091 0.000 0.799 25 E CB -0.099 29.633 29.700 0.054 0.000 0.748 25 E HN 0.252 nan 8.360 nan 0.000 0.449 26 L N 1.608 122.900 121.223 0.115 0.000 2.046 26 L HA -0.149 4.192 4.340 0.002 0.000 0.208 26 L C 2.291 179.306 176.870 0.240 0.000 1.077 26 L CA 1.893 56.854 54.840 0.202 0.000 0.747 26 L CB -0.395 41.721 42.059 0.095 0.000 0.896 26 L HN -0.015 nan 8.230 nan 0.000 0.432 27 K N -0.706 119.786 120.400 0.152 0.000 2.097 27 K HA -0.194 4.127 4.320 0.002 0.000 0.206 27 K C 2.065 178.765 176.600 0.168 0.000 1.049 27 K CA 1.555 57.922 56.287 0.133 0.000 0.933 27 K CB 0.028 32.578 32.500 0.083 0.000 0.717 27 K HN 0.344 nan 8.250 nan 0.000 0.442 28 K N -0.536 119.967 120.400 0.172 0.000 2.098 28 K HA 0.035 4.356 4.320 0.002 0.000 0.203 28 K C 2.109 178.861 176.600 0.253 0.000 1.051 28 K CA 1.044 57.436 56.287 0.175 0.000 0.957 28 K CB 0.165 32.736 32.500 0.118 0.000 0.738 28 K HN -0.009 nan 8.250 nan 0.000 0.447 29 S N 1.701 117.595 115.700 0.323 0.000 2.419 29 S HA -0.058 4.413 4.470 0.002 0.000 0.233 29 S C 1.861 176.733 174.600 0.454 0.000 1.016 29 S CA 0.953 59.415 58.200 0.437 0.000 0.974 29 S CB -0.142 63.420 63.200 0.604 0.000 0.786 29 S HN 0.180 nan 8.310 nan 0.000 0.492 30 L N 0.246 121.699 121.223 0.383 0.000 2.156 30 L HA -0.042 4.299 4.340 0.002 0.000 0.208 30 L C 2.536 179.588 176.870 0.304 0.000 1.095 30 L CA 1.022 56.012 54.840 0.250 0.000 0.770 30 L CB -0.447 41.725 42.059 0.189 0.000 0.914 30 L HN 0.394 nan 8.230 nan 0.000 0.439 31 H N 0.237 119.416 119.070 0.182 0.000 2.428 31 H HA -0.045 4.512 4.556 0.002 0.000 0.296 31 H C 2.114 177.524 175.328 0.137 0.000 1.062 31 H CA 1.193 57.332 56.048 0.151 0.000 1.350 31 H CB 0.420 30.238 29.762 0.094 0.000 1.403 31 H HN 0.310 nan 8.280 nan 0.000 0.533 32 A N 0.790 123.762 122.820 0.253 0.000 1.948 32 A HA -0.157 4.164 4.320 0.002 0.000 0.220 32 A C 2.546 180.159 177.584 0.049 0.000 1.177 32 A CA 1.792 53.924 52.037 0.159 0.000 0.636 32 A CB -0.541 18.552 19.000 0.155 0.000 0.815 32 A HN 0.435 nan 8.150 nan 0.000 0.449 33 I N -3.359 117.202 120.570 -0.015 0.000 2.729 33 I HA 0.037 4.208 4.170 0.002 0.000 0.256 33 I C 1.736 177.751 176.117 -0.171 0.000 1.115 33 I CA 0.500 61.678 61.300 -0.203 0.000 1.446 33 I CB -0.241 37.486 38.000 -0.455 0.000 1.176 33 I HN 0.186 nan 8.210 nan 0.000 0.446 34 F N 1.670 121.649 119.950 0.049 0.000 2.699 34 F HA -0.096 4.432 4.527 0.001 0.000 0.298 34 F C 2.708 178.649 175.800 0.235 0.000 1.154 34 F CA 0.915 59.074 58.000 0.266 0.000 1.457 34 F CB -0.562 38.550 39.000 0.186 0.000 1.106 34 F HN 0.091 nan 8.300 nan 0.000 0.585 35 S N 0.864 116.609 115.700 0.074 0.000 2.423 35 S HA -0.229 4.242 4.470 0.002 0.000 0.231 35 S C 2.019 176.649 174.600 0.050 0.000 1.014 35 S CA 0.884 59.070 58.200 -0.023 0.000 0.965 35 S CB -0.623 62.537 63.200 -0.066 0.000 0.785 35 S HN 0.562 nan 8.310 nan 0.000 0.495 36 R N 0.575 121.037 120.500 -0.064 0.000 2.120 36 R HA 0.067 4.408 4.340 0.002 0.000 0.234 36 R C 1.451 177.604 176.300 -0.245 0.000 1.123 36 R CA 1.453 57.413 56.100 -0.232 0.000 0.975 36 R CB -1.066 28.963 30.300 -0.452 0.000 0.866 36 R HN 0.438 nan 8.270 nan 0.000 0.446 37 F N 0.781 120.730 119.950 -0.001 0.000 2.502 37 F HA 0.273 4.801 4.527 0.002 0.000 0.298 37 F C 1.432 177.197 175.800 -0.057 0.000 1.111 37 F CA 1.073 59.025 58.000 -0.080 0.000 1.445 37 F CB 0.202 39.076 39.000 -0.210 0.000 1.081 37 F HN 0.432 nan 8.300 nan 0.000 0.558 38 G N -0.572 108.367 108.800 0.231 0.000 2.345 38 G HA2 0.220 4.180 3.960 0.002 0.000 0.285 38 G HA3 0.220 4.180 3.960 0.002 0.000 0.285 38 G C -1.632 173.444 174.900 0.294 0.000 1.297 38 G CA -0.970 44.265 45.100 0.226 0.000 0.875 38 G HN 0.122 nan 8.290 nan 0.000 0.506 39 Q N -0.373 119.583 119.800 0.261 0.000 2.261 39 Q HA 0.694 5.035 4.340 0.002 0.000 0.252 39 Q C -0.643 175.474 176.000 0.196 0.000 0.915 39 Q CA -0.517 55.408 55.803 0.205 0.000 0.915 39 Q CB 1.699 30.526 28.738 0.148 0.000 1.204 39 Q HN 0.481 nan 8.270 nan 0.000 0.421 40 I N 3.940 124.566 120.570 0.093 0.000 2.354 40 I HA 0.103 4.274 4.170 0.002 0.000 0.292 40 I C 0.674 176.811 176.117 0.033 0.000 0.989 40 I CA -0.607 60.655 61.300 -0.064 0.000 1.188 40 I CB 1.294 39.166 38.000 -0.213 0.000 1.342 40 I HN 0.746 nan 8.210 nan 0.000 0.457 41 L N 3.801 125.018 121.223 -0.010 0.000 2.131 41 L HA 0.160 4.501 4.340 0.002 0.000 0.206 41 L C 0.330 177.203 176.870 0.005 0.000 1.087 41 L CA 1.162 56.009 54.840 0.012 0.000 0.767 41 L CB -0.051 42.011 42.059 0.005 0.000 0.917 41 L HN 0.656 nan 8.230 nan 0.000 0.441 42 D N -1.676 118.714 120.400 -0.017 0.000 2.722 42 D HA 0.329 4.970 4.640 0.002 0.000 0.231 42 D C -1.435 174.852 176.300 -0.021 0.000 1.218 42 D CA -0.414 53.583 54.000 -0.004 0.000 0.753 42 D CB 1.884 42.680 40.800 -0.006 0.000 1.471 42 D HN -0.183 nan 8.370 nan 0.000 0.455 43 I N 2.635 123.209 120.570 0.007 0.000 2.359 43 I HA 0.243 4.414 4.170 0.002 0.000 0.284 43 I C -0.319 175.823 176.117 0.042 0.000 1.018 43 I CA -0.689 60.613 61.300 0.004 0.000 1.173 43 I CB 1.149 39.158 38.000 0.016 0.000 1.326 43 I HN 0.128 nan 8.210 nan 0.000 0.462 44 L N 7.837 129.108 121.223 0.081 0.000 2.313 44 L HA 0.362 4.703 4.340 0.002 0.000 0.282 44 L C -0.172 176.796 176.870 0.163 0.000 1.092 44 L CA 0.144 55.052 54.840 0.113 0.000 0.831 44 L CB 1.054 43.172 42.059 0.098 0.000 1.159 44 L HN 0.277 nan 8.230 nan 0.000 0.442 45 V N 2.672 122.649 119.914 0.106 0.000 2.623 45 V HA 0.601 4.722 4.120 0.002 0.000 0.304 45 V C -0.433 175.706 176.094 0.076 0.000 1.054 45 V CA -0.502 61.854 62.300 0.092 0.000 0.882 45 V CB 2.096 33.956 31.823 0.062 0.000 1.002 45 V HN 0.709 nan 8.190 nan 0.000 0.424 46 S N 3.814 119.564 115.700 0.083 0.000 2.538 46 S HA 0.604 5.075 4.470 0.002 0.000 0.288 46 S C -0.012 174.616 174.600 0.048 0.000 1.108 46 S CA -0.661 57.576 58.200 0.062 0.000 0.971 46 S CB 1.690 64.934 63.200 0.072 0.000 1.041 46 S HN 0.731 nan 8.310 nan 0.000 0.483 47 R N 2.252 122.771 120.500 0.030 0.000 2.552 47 R HA 0.262 4.603 4.340 0.002 0.000 0.314 47 R C 0.556 176.868 176.300 0.019 0.000 1.041 47 R CA -0.024 56.087 56.100 0.019 0.000 1.076 47 R CB 0.008 30.311 30.300 0.005 0.000 1.290 47 R HN 0.745 nan 8.270 nan 0.000 0.563 48 S N -0.844 114.872 115.700 0.028 0.000 2.606 48 S HA -0.027 4.444 4.470 0.002 0.000 0.257 48 S C 1.249 175.866 174.600 0.028 0.000 1.327 48 S CA -0.685 57.531 58.200 0.026 0.000 0.984 48 S CB 0.755 63.974 63.200 0.030 0.000 0.941 48 S HN 0.212 nan 8.310 nan 0.000 0.576 49 L N 0.618 121.856 121.223 0.025 0.000 1.989 49 L HA -0.028 4.313 4.340 0.002 0.000 0.211 49 L C 2.163 179.054 176.870 0.035 0.000 1.071 49 L CA 1.982 56.837 54.840 0.025 0.000 0.749 49 L CB -0.808 41.263 42.059 0.020 0.000 0.890 49 L HN 0.705 nan 8.230 nan 0.000 0.431 50 K N -1.479 118.947 120.400 0.043 0.000 2.432 50 K HA 0.068 4.389 4.320 0.002 0.000 0.196 50 K C 1.418 178.068 176.600 0.083 0.000 1.038 50 K CA 0.811 57.132 56.287 0.057 0.000 0.986 50 K CB 0.087 32.619 32.500 0.054 0.000 0.782 50 K HN 0.247 nan 8.250 nan 0.000 0.485 51 M N 0.233 119.881 119.600 0.080 0.000 2.304 51 M HA 0.126 4.607 4.480 0.002 0.000 0.281 51 M C -0.108 176.236 176.300 0.073 0.000 1.014 51 M CA 0.091 55.456 55.300 0.107 0.000 1.054 51 M CB 0.224 32.897 32.600 0.121 0.000 1.551 51 M HN 0.001 nan 8.290 nan 0.000 0.548 52 R N 0.406 120.933 120.500 0.046 0.000 2.734 52 R HA 0.366 4.707 4.340 0.002 0.000 0.266 52 R C 0.928 177.233 176.300 0.009 0.000 1.044 52 R CA 0.911 57.023 56.100 0.021 0.000 1.128 52 R CB -0.287 30.021 30.300 0.013 0.000 1.010 52 R HN 0.317 nan 8.270 nan 0.000 0.461 53 G N 0.644 109.438 108.800 -0.009 0.000 2.155 53 G HA2 -0.320 3.641 3.960 0.002 0.000 0.257 53 G HA3 -0.320 3.641 3.960 0.002 0.000 0.257 53 G C -0.344 174.515 174.900 -0.068 0.000 0.983 53 G CA 0.731 45.818 45.100 -0.021 0.000 0.676 53 G HN 0.690 nan 8.290 nan 0.000 0.528 54 Q N -1.055 118.686 119.800 -0.098 0.000 2.451 54 Q HA 0.824 5.165 4.340 0.002 0.000 0.281 54 Q C -0.266 175.580 176.000 -0.256 0.000 1.099 54 Q CA -0.255 55.386 55.803 -0.270 0.000 0.806 54 Q CB 2.446 31.037 28.738 -0.245 0.000 1.419 54 Q HN 1.090 nan 8.270 nan 0.000 0.427 55 A N 0.989 123.518 122.820 -0.485 0.000 2.606 55 A HA 0.823 5.144 4.320 0.002 0.000 0.293 55 A C -1.941 175.294 177.584 -0.582 0.000 1.082 55 A CA -0.557 51.287 52.037 -0.323 0.000 0.685 55 A CB 1.122 20.015 19.000 -0.177 0.000 1.284 55 A HN 0.537 nan 8.150 nan 0.000 0.408 56 F N 0.808 120.686 119.950 -0.121 0.000 2.477 56 F HA 0.548 5.076 4.527 0.001 0.000 0.335 56 F C -0.063 175.638 175.800 -0.166 0.000 1.130 56 F CA -0.656 57.283 58.000 -0.101 0.000 0.948 56 F CB 2.359 41.350 39.000 -0.016 0.000 1.154 56 F HN 0.296 nan 8.300 nan 0.000 0.439 57 V N 5.087 124.929 119.914 -0.121 0.000 2.398 57 V HA 0.407 4.528 4.120 0.002 0.000 0.286 57 V C 0.021 175.938 176.094 -0.294 0.000 1.026 57 V CA -0.696 61.405 62.300 -0.332 0.000 0.868 57 V CB 1.684 33.096 31.823 -0.684 0.000 0.982 57 V HN 0.538 nan 8.190 nan 0.000 0.443 58 I N 5.640 126.029 120.570 -0.302 0.000 2.337 58 I HA 0.384 4.555 4.170 0.002 0.000 0.285 58 I C -0.651 175.336 176.117 -0.218 0.000 1.041 58 I CA -0.008 61.201 61.300 -0.150 0.000 1.199 58 I CB 0.348 38.320 38.000 -0.046 0.000 1.370 58 I HN 0.386 nan 8.210 nan 0.000 0.470 59 F N 4.957 124.954 119.950 0.079 0.000 2.385 59 F HA 0.305 4.833 4.527 0.001 0.000 0.336 59 F C 1.542 177.435 175.800 0.154 0.000 1.100 59 F CA -0.466 57.593 58.000 0.098 0.000 1.116 59 F CB 1.149 40.200 39.000 0.087 0.000 1.166 59 F HN 0.378 nan 8.300 nan 0.000 0.511 60 K N 0.437 121.032 120.400 0.325 0.000 2.103 60 K HA -0.034 4.287 4.320 0.002 0.000 0.204 60 K C 0.014 176.822 176.600 0.345 0.000 1.052 60 K CA 1.135 57.576 56.287 0.257 0.000 0.945 60 K CB 0.242 32.842 32.500 0.166 0.000 0.722 60 K HN 0.498 nan 8.250 nan 0.000 0.443 61 E N 0.530 120.889 120.200 0.266 0.000 2.183 61 E HA 0.060 4.411 4.350 0.002 0.000 0.271 61 E C 0.950 177.567 176.600 0.030 0.000 0.919 61 E CA -0.232 56.254 56.400 0.144 0.000 0.781 61 E CB 2.170 31.921 29.700 0.084 0.000 1.140 61 E HN -0.153 nan 8.360 nan 0.000 0.402 62 V N 1.925 121.739 119.914 -0.167 0.000 2.469 62 V HA -0.257 3.864 4.120 0.002 0.000 0.251 62 V C 2.360 178.387 176.094 -0.112 0.000 1.064 62 V CA 2.137 64.305 62.300 -0.219 0.000 1.066 62 V CB -0.505 31.116 31.823 -0.337 0.000 0.667 62 V HN 0.697 nan 8.190 nan 0.000 0.461 63 S N 0.100 115.749 115.700 -0.085 0.000 2.392 63 S HA -0.267 4.203 4.470 0.002 0.000 0.232 63 S C 2.197 176.734 174.600 -0.105 0.000 1.041 63 S CA 2.319 60.480 58.200 -0.065 0.000 1.026 63 S CB -0.316 62.864 63.200 -0.033 0.000 0.845 63 S HN 0.664 nan 8.310 nan 0.000 0.465 64 S N 1.050 116.655 115.700 -0.158 0.000 2.371 64 S HA 0.115 4.586 4.470 0.002 0.000 0.224 64 S C 2.257 176.392 174.600 -0.775 0.000 1.029 64 S CA 0.979 58.953 58.200 -0.377 0.000 0.978 64 S CB -0.665 62.326 63.200 -0.348 0.000 0.833 64 S HN 0.726 nan 8.310 nan 0.000 0.466 65 A N 1.413 123.892 122.820 -0.568 0.000 1.930 65 A HA -0.075 4.246 4.320 0.002 0.000 0.217 65 A C 2.291 179.781 177.584 -0.157 0.000 1.175 65 A CA 1.888 53.723 52.037 -0.336 0.000 0.627 65 A CB -1.280 17.800 19.000 0.133 0.000 0.815 65 A HN 0.473 nan 8.150 nan 0.000 0.443 66 T N 0.982 115.517 114.554 -0.032 0.000 2.684 66 T HA -0.142 4.209 4.350 0.002 0.000 0.267 66 T C 1.769 176.407 174.700 -0.103 0.000 1.036 66 T CA 1.595 63.731 62.100 0.060 0.000 1.148 66 T CB -0.385 68.514 68.868 0.051 0.000 0.863 66 T HN 0.490 nan 8.240 nan 0.000 0.436 67 N N 1.237 119.828 118.700 -0.181 0.000 2.270 67 N HA 0.104 4.845 4.740 0.002 0.000 0.181 67 N C 2.085 177.276 175.510 -0.531 0.000 1.016 67 N CA 1.067 54.011 53.050 -0.177 0.000 0.870 67 N CB -0.490 38.013 38.487 0.026 0.000 0.979 67 N HN 0.425 nan 8.380 nan 0.000 0.431 68 A N 1.211 123.447 122.820 -0.973 0.000 1.930 68 A HA -0.022 4.299 4.320 0.002 0.000 0.217 68 A C 2.295 179.545 177.584 -0.557 0.000 1.175 68 A CA 0.685 51.874 52.037 -1.413 0.000 0.627 68 A CB -0.662 17.805 19.000 -0.887 0.000 0.815 68 A HN 0.262 nan 8.150 nan 0.000 0.443 69 L N -0.791 120.214 121.223 -0.364 0.000 2.017 69 L HA -0.175 4.166 4.340 0.002 0.000 0.208 69 L C 2.735 179.487 176.870 -0.197 0.000 1.073 69 L CA 1.586 56.267 54.840 -0.265 0.000 0.745 69 L CB -0.217 41.597 42.059 -0.408 0.000 0.894 69 L HN 0.329 nan 8.230 nan 0.000 0.432 70 R N -1.244 119.148 120.500 -0.180 0.000 2.115 70 R HA -0.053 4.288 4.340 0.002 0.000 0.226 70 R C 2.249 178.507 176.300 -0.070 0.000 1.100 70 R CA 1.392 57.434 56.100 -0.097 0.000 0.980 70 R CB -0.125 30.139 30.300 -0.059 0.000 0.875 70 R HN 0.331 nan 8.270 nan 0.000 0.445 71 S N -0.041 115.600 115.700 -0.098 0.000 2.404 71 S HA 0.076 4.547 4.470 0.002 0.000 0.223 71 S C 1.507 176.075 174.600 -0.054 0.000 1.040 71 S CA 0.691 58.878 58.200 -0.022 0.000 0.957 71 S CB 0.251 63.538 63.200 0.144 0.000 0.826 71 S HN 0.125 nan 8.310 nan 0.000 0.491 72 M N 1.273 120.792 119.600 -0.135 0.000 2.495 72 M HA 0.287 4.768 4.480 0.002 0.000 0.237 72 M C 0.475 176.784 176.300 0.015 0.000 1.131 72 M CA 0.042 55.257 55.300 -0.142 0.000 1.032 72 M CB -1.370 31.041 32.600 -0.315 0.000 1.513 72 M HN 0.175 nan 8.290 nan 0.000 0.488 73 Q N 1.412 121.214 119.800 0.003 0.000 2.283 73 Q HA 0.287 4.628 4.340 0.002 0.000 0.301 73 Q C 1.182 177.231 176.000 0.082 0.000 1.063 73 Q CA 1.683 57.503 55.803 0.029 0.000 0.952 73 Q CB 0.052 28.786 28.738 -0.006 0.000 1.166 73 Q HN 0.689 nan 8.270 nan 0.000 0.381 74 G N 3.727 112.580 108.800 0.089 0.000 2.180 74 G HA2 -0.342 3.619 3.960 0.002 0.000 0.263 74 G HA3 -0.342 3.619 3.960 0.002 0.000 0.263 74 G C -0.083 174.895 174.900 0.130 0.000 0.989 74 G CA 0.256 45.410 45.100 0.089 0.000 0.692 74 G HN 0.693 nan 8.290 nan 0.000 0.526 75 F N 2.065 122.026 119.950 0.019 0.000 2.541 75 F HA 0.493 5.021 4.527 0.002 0.000 0.378 75 F C -1.627 174.220 175.800 0.079 0.000 1.068 75 F CA -2.130 55.886 58.000 0.026 0.000 1.199 75 F CB 0.942 39.933 39.000 -0.016 0.000 1.091 75 F HN -0.046 nan 8.300 nan 0.000 0.555 76 P HA 0.008 nan 4.420 nan 0.000 0.264 76 P C -1.284 175.690 177.300 -0.543 0.000 1.229 76 P CA 0.476 63.315 63.100 -0.435 0.000 0.780 76 P CB -0.012 31.468 31.700 -0.367 0.000 0.808 77 F N 5.265 125.034 119.950 -0.302 0.000 2.539 77 F HA 0.352 4.880 4.527 0.001 0.000 0.328 77 F C -0.525 175.295 175.800 0.033 0.000 1.148 77 F CA -0.943 56.975 58.000 -0.137 0.000 0.940 77 F CB 0.658 39.726 39.000 0.115 0.000 1.194 77 F HN 0.240 nan 8.300 nan 0.000 0.438 78 Y N 5.211 125.218 120.300 -0.487 0.000 3.027 78 Y HA -0.280 4.271 4.550 0.001 0.000 0.195 78 Y C 0.806 176.595 175.900 -0.185 0.000 1.381 78 Y CA 1.210 59.090 58.100 -0.367 0.000 1.015 78 Y CB -1.905 36.295 38.460 -0.433 0.000 1.329 78 Y HN 0.816 nan 8.280 nan 0.000 0.462 79 D N -2.348 118.020 120.400 -0.054 0.000 3.006 79 D HA -0.246 4.394 4.640 0.002 0.000 0.208 79 D C 0.090 176.376 176.300 -0.023 0.000 1.116 79 D CA 1.755 55.731 54.000 -0.040 0.000 0.998 79 D CB -0.388 40.402 40.800 -0.017 0.000 1.124 79 D HN 0.562 nan 8.370 nan 0.000 0.413 80 K N 0.576 120.979 120.400 0.004 0.000 2.502 80 K HA 0.317 4.637 4.320 0.002 0.000 0.254 80 K C -2.719 173.909 176.600 0.048 0.000 0.947 80 K CA -1.860 54.446 56.287 0.030 0.000 0.834 80 K CB 2.284 34.818 32.500 0.056 0.000 1.112 80 K HN -0.091 nan 8.250 nan 0.000 0.427 81 P HA -0.003 nan 4.420 nan 0.000 0.267 81 P C -0.228 177.117 177.300 0.073 0.000 1.209 81 P CA 0.223 63.340 63.100 0.027 0.000 0.763 81 P CB 0.582 32.288 31.700 0.011 0.000 0.816 82 M N 2.947 122.618 119.600 0.118 0.000 2.036 82 M HA 0.216 4.697 4.480 0.002 0.000 0.276 82 M C 1.045 177.386 176.300 0.069 0.000 1.262 82 M CA 0.511 55.882 55.300 0.118 0.000 1.097 82 M CB 0.478 33.180 32.600 0.170 0.000 1.386 82 M HN 0.244 nan 8.290 nan 0.000 0.482 83 R N 1.436 121.957 120.500 0.036 0.000 2.695 83 R HA 0.455 4.795 4.340 0.002 0.000 0.288 83 R C -2.098 174.197 176.300 -0.008 0.000 1.344 83 R CA -0.211 55.901 56.100 0.020 0.000 1.005 83 R CB 0.723 31.041 30.300 0.030 0.000 1.233 83 R HN 0.659 nan 8.270 nan 0.000 0.442 84 I N 3.537 124.095 120.570 -0.020 0.000 2.336 84 I HA 0.345 4.516 4.170 0.002 0.000 0.292 84 I C 0.058 176.127 176.117 -0.081 0.000 0.991 84 I CA -0.573 60.688 61.300 -0.064 0.000 1.227 84 I CB 1.897 39.850 38.000 -0.078 0.000 1.366 84 I HN 0.389 nan 8.210 nan 0.000 0.466 85 Q N 3.952 123.734 119.800 -0.029 0.000 2.458 85 Q HA 0.492 4.832 4.340 0.002 0.000 0.282 85 Q C -1.485 174.481 176.000 -0.056 0.000 1.106 85 Q CA -1.025 54.752 55.803 -0.043 0.000 0.814 85 Q CB 2.643 31.433 28.738 0.088 0.000 1.425 85 Q HN 0.373 nan 8.270 nan 0.000 0.437 86 Y N 0.457 120.796 120.300 0.065 0.000 2.379 86 Y HA 0.279 4.830 4.550 0.001 0.000 0.337 86 Y C 0.574 176.532 175.900 0.097 0.000 1.238 86 Y CA -0.331 57.811 58.100 0.071 0.000 1.405 86 Y CB 0.524 39.007 38.460 0.038 0.000 1.310 86 Y HN 0.618 nan 8.280 nan 0.000 0.569 87 A N 2.264 125.275 122.820 0.318 0.000 2.477 87 A HA 0.420 4.741 4.320 0.002 0.000 0.246 87 A C 1.461 179.145 177.584 0.166 0.000 1.078 87 A CA 0.036 52.231 52.037 0.263 0.000 0.770 87 A CB -0.021 19.153 19.000 0.291 0.000 1.011 87 A HN 0.976 nan 8.150 nan 0.000 0.494 88 K N 1.417 121.879 120.400 0.103 0.000 2.057 88 K HA 0.066 4.387 4.320 0.002 0.000 0.207 88 K C 1.035 177.664 176.600 0.049 0.000 1.049 88 K CA 2.224 58.543 56.287 0.053 0.000 0.931 88 K CB -1.020 31.488 32.500 0.013 0.000 0.714 88 K HN 1.385 nan 8.250 nan 0.000 0.440 89 T N -2.289 112.298 114.554 0.056 0.000 2.864 89 T HA 0.481 4.832 4.350 0.002 0.000 0.289 89 T C -1.203 173.529 174.700 0.052 0.000 1.082 89 T CA -0.865 61.259 62.100 0.039 0.000 1.009 89 T CB 1.479 70.356 68.868 0.014 0.000 1.234 89 T HN 0.186 nan 8.240 nan 0.000 0.526 90 D N 1.519 121.943 120.400 0.039 0.000 2.399 90 D HA 0.329 4.970 4.640 0.002 0.000 0.241 90 D C 0.401 176.700 176.300 -0.001 0.000 1.133 90 D CA 0.101 54.124 54.000 0.038 0.000 0.890 90 D CB 0.948 41.761 40.800 0.020 0.000 1.201 90 D HN 0.498 nan 8.370 nan 0.000 0.432 91 S N 0.878 116.573 115.700 -0.007 0.000 2.608 91 S HA 0.003 4.474 4.470 0.002 0.000 0.261 91 S C 0.931 175.496 174.600 -0.057 0.000 1.314 91 S CA -0.710 57.458 58.200 -0.053 0.000 0.992 91 S CB 0.756 63.928 63.200 -0.047 0.000 0.935 91 S HN 0.354 nan 8.310 nan 0.000 0.564 92 D N 1.068 121.427 120.400 -0.068 0.000 2.104 92 D HA -0.110 4.531 4.640 0.002 0.000 0.194 92 D C 1.703 177.972 176.300 -0.053 0.000 0.994 92 D CA 0.921 54.887 54.000 -0.057 0.000 0.830 92 D CB -0.272 40.494 40.800 -0.057 0.000 0.959 92 D HN 0.501 nan 8.370 nan 0.000 0.452 93 I N 0.296 120.834 120.570 -0.054 0.000 2.286 93 I HA -0.235 3.936 4.170 0.002 0.000 0.248 93 I C 1.631 177.705 176.117 -0.072 0.000 1.115 93 I CA 1.014 62.283 61.300 -0.052 0.000 1.392 93 I CB 0.168 38.142 38.000 -0.043 0.000 1.065 93 I HN -0.076 nan 8.210 nan 0.000 0.418 94 I N 1.110 121.624 120.570 -0.093 0.000 2.333 94 I HA -0.135 4.036 4.170 0.002 0.000 0.246 94 I C 2.773 178.821 176.117 -0.114 0.000 1.106 94 I CA 1.481 62.686 61.300 -0.157 0.000 1.411 94 I CB -1.953 35.920 38.000 -0.212 0.000 1.082 94 I HN 0.268 nan 8.210 nan 0.000 0.420 95 A N 0.760 123.538 122.820 -0.071 0.000 1.929 95 A HA 0.095 4.416 4.320 0.002 0.000 0.216 95 A C 1.528 179.087 177.584 -0.042 0.000 1.176 95 A CA 2.070 54.078 52.037 -0.047 0.000 0.628 95 A CB -0.365 18.614 19.000 -0.035 0.000 0.816 95 A HN 0.440 nan 8.150 nan 0.000 0.444 96 K N 0.000 120.374 120.400 -0.043 0.000 2.780 96 K HA 0.000 4.321 4.320 0.002 0.000 0.191 96 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543