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 2nz4_1_A 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 0.000 176.100 176.300 -0.333 0.000 0.893 7 R CA 0.000 56.019 56.100 -0.134 0.000 0.921 7 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 8 P HA 0.245 nan 4.420 nan 0.000 0.267 8 P C -0.763 176.177 177.300 -0.600 0.000 1.201 8 P CA -0.311 62.014 63.100 -1.291 0.000 0.775 8 P CB 0.545 31.699 31.700 -0.910 0.000 0.854 9 N N -0.356 118.095 118.700 -0.415 0.000 2.610 9 N HA 0.114 4.854 4.740 0.000 0.000 0.264 9 N C 0.538 176.030 175.510 -0.030 0.000 1.348 9 N CA -0.433 52.547 53.050 -0.116 0.000 0.819 9 N CB 0.907 39.434 38.487 0.067 0.000 1.521 9 N HN 0.351 nan 8.380 nan 0.000 0.497 10 H N -0.178 118.945 119.070 0.089 0.000 2.387 10 H HA 0.020 4.576 4.556 0.000 0.000 0.299 10 H C 0.193 175.654 175.328 0.220 0.000 1.090 10 H CA 1.392 57.526 56.048 0.144 0.000 1.332 10 H CB 0.177 30.003 29.762 0.107 0.000 1.386 10 H HN 0.304 nan 8.280 nan 0.000 0.516 11 T N 3.124 117.866 114.554 0.313 0.000 2.771 11 T HA 0.355 4.705 4.350 0.000 0.000 0.291 11 T C 0.413 175.269 174.700 0.259 0.000 0.954 11 T CA -0.623 61.643 62.100 0.277 0.000 1.045 11 T CB 0.908 69.949 68.868 0.289 0.000 0.917 11 T HN 0.234 nan 8.240 nan 0.000 0.484 12 I N 1.021 121.704 120.570 0.189 0.000 2.385 12 I HA 0.551 4.721 4.170 0.000 0.000 0.294 12 I C -0.842 175.262 176.117 -0.022 0.000 0.988 12 I CA -1.218 60.123 61.300 0.067 0.000 1.265 12 I CB 0.956 38.916 38.000 -0.066 0.000 1.388 12 I HN 0.522 nan 8.210 nan 0.000 0.480 13 Y N 7.253 127.437 120.300 -0.194 0.000 2.341 13 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 13 Y C -0.779 174.938 175.900 -0.306 0.000 0.997 13 Y CA -0.804 57.059 58.100 -0.395 0.000 1.149 13 Y CB 0.820 39.073 38.460 -0.345 0.000 1.171 13 Y HN 0.511 nan 8.280 nan 0.000 0.494 14 I N 8.094 128.194 120.570 -0.782 0.000 2.404 14 I HA 0.349 4.519 4.170 0.000 0.000 0.293 14 I C -0.548 175.094 176.117 -0.792 0.000 0.992 14 I CA -0.739 60.201 61.300 -0.600 0.000 1.149 14 I CB 1.347 39.151 38.000 -0.326 0.000 1.315 14 I HN 0.715 nan 8.210 nan 0.000 0.446 15 N N 4.200 122.558 118.700 -0.569 0.000 3.283 15 N HA 0.310 5.051 4.740 0.000 0.000 0.338 15 N C 0.036 175.469 175.510 -0.129 0.000 1.517 15 N CA -0.840 51.992 53.050 -0.363 0.000 0.733 15 N CB 0.432 38.717 38.487 -0.337 0.000 1.797 15 N HN 0.569 nan 8.380 nan 0.000 0.637 16 N N -1.716 116.950 118.700 -0.057 0.000 2.741 16 N HA -0.156 4.584 4.740 0.000 0.000 0.251 16 N C -1.253 174.279 175.510 0.037 0.000 1.112 16 N CA 0.579 53.629 53.050 -0.000 0.000 0.750 16 N CB -1.460 37.034 38.487 0.012 0.000 1.119 16 N HN 0.537 nan 8.380 nan 0.000 0.561 17 L N 0.105 121.348 121.223 0.033 0.000 2.395 17 L HA 0.237 4.578 4.340 0.000 0.000 0.269 17 L C 1.110 178.003 176.870 0.039 0.000 1.133 17 L CA -0.702 54.196 54.840 0.097 0.000 0.812 17 L CB 0.438 42.564 42.059 0.111 0.000 1.125 17 L HN 0.220 nan 8.230 nan 0.000 0.452 18 N N 1.778 120.492 118.700 0.023 0.000 2.434 18 N HA -0.059 4.681 4.740 0.000 0.000 0.268 18 N C 0.554 176.003 175.510 -0.102 0.000 1.256 18 N CA 0.398 53.418 53.050 -0.050 0.000 0.914 18 N CB 0.689 39.127 38.487 -0.082 0.000 1.088 18 N HN 0.552 nan 8.380 nan 0.000 0.478 19 E N 2.587 122.750 120.200 -0.062 0.000 2.482 19 E HA -0.059 4.291 4.350 0.000 0.000 0.196 19 E C 0.701 177.256 176.600 -0.075 0.000 1.047 19 E CA 0.572 56.939 56.400 -0.056 0.000 0.869 19 E CB 0.299 29.983 29.700 -0.026 0.000 0.836 19 E HN 0.615 nan 8.360 nan 0.000 0.520 20 K N 0.435 120.776 120.400 -0.098 0.000 2.418 20 K HA 0.032 4.352 4.320 0.000 0.000 0.195 20 K C 0.340 176.855 176.600 -0.143 0.000 1.035 20 K CA 0.215 56.445 56.287 -0.096 0.000 1.003 20 K CB 0.403 32.858 32.500 -0.075 0.000 0.793 20 K HN 0.046 nan 8.250 nan 0.000 0.494 21 I N 3.149 123.577 120.570 -0.237 0.000 2.441 21 I HA 0.026 4.196 4.170 0.000 0.000 0.287 21 I C 0.459 176.474 176.117 -0.171 0.000 1.049 21 I CA -0.458 60.652 61.300 -0.316 0.000 1.381 21 I CB 0.637 38.223 38.000 -0.691 0.000 1.409 21 I HN 0.065 nan 8.210 nan 0.000 0.523 22 K N 5.383 125.716 120.400 -0.112 0.000 2.107 22 K HA 0.270 4.590 4.320 0.000 0.000 0.251 22 K C 0.867 177.452 176.600 -0.026 0.000 1.012 22 K CA -0.849 55.408 56.287 -0.051 0.000 0.920 22 K CB 1.442 33.925 32.500 -0.028 0.000 1.033 22 K HN 0.368 nan 8.250 nan 0.000 0.478 23 K N 0.925 121.324 120.400 -0.002 0.000 2.020 23 K HA -0.245 4.075 4.320 0.000 0.000 0.212 23 K C 1.073 177.696 176.600 0.037 0.000 1.050 23 K CA 2.328 58.627 56.287 0.021 0.000 0.929 23 K CB -0.199 32.315 32.500 0.024 0.000 0.714 23 K HN 0.591 nan 8.250 nan 0.000 0.443 24 D N 0.341 120.760 120.400 0.031 0.000 2.092 24 D HA -0.194 4.446 4.640 0.000 0.000 0.193 24 D C 1.859 178.196 176.300 0.062 0.000 0.994 24 D CA 1.296 55.320 54.000 0.040 0.000 0.828 24 D CB -0.176 40.641 40.800 0.028 0.000 0.963 24 D HN 0.408 nan 8.370 nan 0.000 0.450 25 E N -0.275 119.959 120.200 0.057 0.000 2.028 25 E HA -0.156 4.194 4.350 0.000 0.000 0.191 25 E C 2.111 178.804 176.600 0.154 0.000 0.988 25 E CA 0.428 56.884 56.400 0.093 0.000 0.799 25 E CB -0.117 29.622 29.700 0.066 0.000 0.755 25 E HN 0.074 nan 8.360 nan 0.000 0.447 26 L N 1.661 122.944 121.223 0.100 0.000 2.042 26 L HA -0.201 4.139 4.340 0.000 0.000 0.210 26 L C 2.141 179.171 176.870 0.266 0.000 1.076 26 L CA 1.837 56.784 54.840 0.179 0.000 0.749 26 L CB -0.373 41.725 42.059 0.066 0.000 0.893 26 L HN 0.021 nan 8.230 nan 0.000 0.432 27 K N -0.346 120.161 120.400 0.179 0.000 2.000 27 K HA -0.290 4.030 4.320 0.000 0.000 0.218 27 K C 2.150 178.888 176.600 0.230 0.000 1.053 27 K CA 2.482 58.877 56.287 0.180 0.000 0.946 27 K CB -0.270 32.302 32.500 0.119 0.000 0.723 27 K HN 0.316 nan 8.250 nan 0.000 0.446 28 K N 0.353 120.868 120.400 0.191 0.000 2.032 28 K HA -0.101 4.219 4.320 0.000 0.000 0.209 28 K C 2.332 179.094 176.600 0.271 0.000 1.048 28 K CA 1.728 58.127 56.287 0.188 0.000 0.927 28 K CB -0.162 32.410 32.500 0.121 0.000 0.712 28 K HN 0.035 nan 8.250 nan 0.000 0.441 29 S N 1.359 117.256 115.700 0.328 0.000 2.365 29 S HA -0.155 4.315 4.470 0.000 0.000 0.225 29 S C 1.902 176.803 174.600 0.501 0.000 1.039 29 S CA 1.231 59.697 58.200 0.443 0.000 1.033 29 S CB -0.328 63.220 63.200 0.579 0.000 0.887 29 S HN 0.188 nan 8.310 nan 0.000 0.447 30 L N 0.469 121.988 121.223 0.493 0.000 2.042 30 L HA -0.170 4.170 4.340 0.000 0.000 0.210 30 L C 2.625 179.678 176.870 0.306 0.000 1.076 30 L CA 1.430 56.468 54.840 0.331 0.000 0.749 30 L CB -0.573 41.647 42.059 0.268 0.000 0.893 30 L HN 0.440 nan 8.230 nan 0.000 0.432 31 H N -0.216 118.971 119.070 0.195 0.000 2.353 31 H HA -0.119 4.437 4.556 0.000 0.000 0.300 31 H C 2.167 177.575 175.328 0.133 0.000 1.090 31 H CA 1.480 57.615 56.048 0.145 0.000 1.327 31 H CB 0.294 30.113 29.762 0.096 0.000 1.383 31 H HN 0.350 nan 8.280 nan 0.000 0.508 32 A N 0.821 123.798 122.820 0.262 0.000 1.940 32 A HA -0.148 4.172 4.320 0.000 0.000 0.219 32 A C 2.576 180.199 177.584 0.064 0.000 1.176 32 A CA 1.439 53.570 52.037 0.158 0.000 0.631 32 A CB -0.641 18.451 19.000 0.154 0.000 0.814 32 A HN 0.466 nan 8.150 nan 0.000 0.446 33 I N -3.007 117.580 120.570 0.030 0.000 2.703 33 I HA 0.019 4.190 4.170 0.000 0.000 0.259 33 I C 1.296 177.245 176.117 -0.280 0.000 1.151 33 I CA 0.887 62.069 61.300 -0.196 0.000 1.470 33 I CB 0.200 37.995 38.000 -0.342 0.000 1.112 33 I HN 0.323 nan 8.210 nan 0.000 0.437 34 F N -0.240 119.733 119.950 0.039 0.000 2.706 34 F HA 0.063 4.590 4.527 -0.000 0.000 0.308 34 F C 2.463 178.409 175.800 0.243 0.000 1.095 34 F CA 0.301 58.442 58.000 0.234 0.000 1.244 34 F CB 0.068 39.172 39.000 0.172 0.000 1.063 34 F HN -0.018 nan 8.300 nan 0.000 0.582 35 S N 0.506 116.308 115.700 0.171 0.000 2.515 35 S HA -0.164 4.306 4.470 0.000 0.000 0.231 35 S C 1.914 176.567 174.600 0.089 0.000 0.987 35 S CA 0.562 58.825 58.200 0.106 0.000 0.936 35 S CB -0.601 62.637 63.200 0.064 0.000 0.766 35 S HN 0.547 nan 8.310 nan 0.000 0.528 36 R N 0.009 120.473 120.500 -0.060 0.000 2.235 36 R HA 0.190 4.530 4.340 0.000 0.000 0.213 36 R C 1.163 177.310 176.300 -0.254 0.000 1.059 36 R CA 0.951 56.914 56.100 -0.228 0.000 0.997 36 R CB -0.894 29.146 30.300 -0.433 0.000 0.884 36 R HN 0.419 nan 8.270 nan 0.000 0.462 37 F N 0.637 120.646 119.950 0.098 0.000 2.512 37 F HA 0.349 4.876 4.527 0.000 0.000 0.296 37 F C 1.413 177.250 175.800 0.062 0.000 1.110 37 F CA 0.985 59.006 58.000 0.035 0.000 1.446 37 F CB 0.264 39.234 39.000 -0.050 0.000 1.092 37 F HN 0.358 nan 8.300 nan 0.000 0.554 38 G N -0.883 108.128 108.800 0.352 0.000 2.327 38 G HA2 0.078 4.038 3.960 0.000 0.000 0.291 38 G HA3 0.078 4.038 3.960 0.000 0.000 0.291 38 G C -1.629 173.462 174.900 0.319 0.000 1.290 38 G CA -1.064 44.215 45.100 0.299 0.000 0.857 38 G HN -0.108 nan 8.290 nan 0.000 0.520 39 Q N 0.072 120.019 119.800 0.245 0.000 2.286 39 Q HA 0.393 4.733 4.340 0.000 0.000 0.267 39 Q C -0.254 175.806 176.000 0.100 0.000 1.028 39 Q CA -0.007 55.891 55.803 0.158 0.000 0.901 39 Q CB 0.254 29.066 28.738 0.123 0.000 1.183 39 Q HN 0.373 nan 8.270 nan 0.000 0.392 40 I N 5.992 126.532 120.570 -0.051 0.000 2.312 40 I HA -0.013 4.158 4.170 0.000 0.000 0.291 40 I C 0.939 177.021 176.117 -0.059 0.000 1.031 40 I CA -0.221 60.925 61.300 -0.256 0.000 1.293 40 I CB 0.980 38.682 38.000 -0.498 0.000 1.403 40 I HN 0.725 nan 8.210 nan 0.000 0.484 41 L N 4.240 125.425 121.223 -0.064 0.000 2.068 41 L HA 0.072 4.413 4.340 0.000 0.000 0.204 41 L C 0.491 177.366 176.870 0.008 0.000 1.076 41 L CA 1.248 56.084 54.840 -0.007 0.000 0.753 41 L CB -0.086 41.966 42.059 -0.013 0.000 0.910 41 L HN 0.640 nan 8.230 nan 0.000 0.439 42 D N -1.857 118.534 120.400 -0.017 0.000 2.623 42 D HA 0.433 5.073 4.640 0.000 0.000 0.241 42 D C -1.344 174.954 176.300 -0.004 0.000 1.241 42 D CA -0.442 53.566 54.000 0.014 0.000 0.788 42 D CB 2.141 42.945 40.800 0.006 0.000 1.413 42 D HN -0.176 nan 8.370 nan 0.000 0.429 43 I N 2.113 122.709 120.570 0.044 0.000 2.406 43 I HA 0.326 4.496 4.170 0.000 0.000 0.290 43 I C -0.847 175.317 176.117 0.077 0.000 0.999 43 I CA -0.884 60.444 61.300 0.048 0.000 1.124 43 I CB 1.607 39.653 38.000 0.077 0.000 1.289 43 I HN 0.159 nan 8.210 nan 0.000 0.441 44 L N 7.589 128.881 121.223 0.115 0.000 2.322 44 L HA 0.638 4.978 4.340 0.000 0.000 0.281 44 L C -0.363 176.618 176.870 0.186 0.000 1.014 44 L CA -0.626 54.286 54.840 0.119 0.000 0.815 44 L CB 1.674 43.770 42.059 0.061 0.000 1.247 44 L HN 0.236 nan 8.230 nan 0.000 0.421 45 V N 1.924 121.916 119.914 0.130 0.000 2.777 45 V HA 0.738 4.859 4.120 0.000 0.000 0.306 45 V C -0.839 175.310 176.094 0.092 0.000 1.112 45 V CA -0.431 61.945 62.300 0.125 0.000 0.917 45 V CB 2.423 34.304 31.823 0.098 0.000 1.018 45 V HN 0.764 nan 8.190 nan 0.000 0.426 46 S N 4.136 119.893 115.700 0.095 0.000 2.536 46 S HA 0.589 5.059 4.470 0.000 0.000 0.271 46 S C -0.354 174.281 174.600 0.057 0.000 1.134 46 S CA -0.722 57.518 58.200 0.066 0.000 0.897 46 S CB 1.935 65.174 63.200 0.066 0.000 1.094 46 S HN 0.696 nan 8.310 nan 0.000 0.473 47 R N 2.090 122.612 120.500 0.036 0.000 2.893 47 R HA 0.233 4.573 4.340 0.000 0.000 0.317 47 R C 0.445 176.760 176.300 0.025 0.000 1.239 47 R CA -0.153 55.962 56.100 0.025 0.000 1.128 47 R CB 0.286 30.592 30.300 0.009 0.000 1.377 47 R HN 0.714 nan 8.270 nan 0.000 0.583 48 S N -0.611 115.110 115.700 0.035 0.000 2.655 48 S HA 0.077 4.548 4.470 0.000 0.000 0.265 48 S C 1.174 175.794 174.600 0.033 0.000 1.240 48 S CA -0.779 57.440 58.200 0.031 0.000 0.986 48 S CB 1.052 64.272 63.200 0.034 0.000 0.985 48 S HN 0.157 nan 8.310 nan 0.000 0.562 49 L N 0.956 122.195 121.223 0.028 0.000 2.012 49 L HA -0.070 4.270 4.340 0.000 0.000 0.210 49 L C 2.306 179.198 176.870 0.038 0.000 1.073 49 L CA 1.909 56.766 54.840 0.028 0.000 0.748 49 L CB -0.971 41.101 42.059 0.022 0.000 0.891 49 L HN 0.676 nan 8.230 nan 0.000 0.431 50 K N -0.884 119.542 120.400 0.044 0.000 1.985 50 K HA -0.072 4.248 4.320 0.000 0.000 0.210 50 K C 1.871 178.520 176.600 0.081 0.000 1.047 50 K CA 1.519 57.841 56.287 0.058 0.000 0.932 50 K CB -0.514 32.020 32.500 0.057 0.000 0.716 50 K HN 0.333 nan 8.250 nan 0.000 0.439 51 M N 1.606 121.260 119.600 0.090 0.000 2.556 51 M HA 0.013 4.493 4.480 0.000 0.000 0.245 51 M C 0.603 176.965 176.300 0.104 0.000 1.128 51 M CA 0.185 55.563 55.300 0.130 0.000 1.069 51 M CB -0.466 32.221 32.600 0.146 0.000 1.469 51 M HN 0.109 nan 8.290 nan 0.000 0.494 52 R N 0.442 120.982 120.500 0.067 0.000 2.679 52 R HA 0.325 4.665 4.340 0.000 0.000 0.268 52 R C 0.885 177.204 176.300 0.032 0.000 1.044 52 R CA 0.829 56.954 56.100 0.042 0.000 1.105 52 R CB -0.249 30.066 30.300 0.025 0.000 0.989 52 R HN 0.316 nan 8.270 nan 0.000 0.447 53 G N 0.921 109.728 108.800 0.012 0.000 2.143 53 G HA2 -0.305 3.656 3.960 0.000 0.000 0.248 53 G HA3 -0.305 3.656 3.960 0.000 0.000 0.248 53 G C -0.456 174.422 174.900 -0.038 0.000 0.991 53 G CA 0.592 45.690 45.100 -0.004 0.000 0.689 53 G HN 0.694 nan 8.290 nan 0.000 0.522 54 Q N -1.048 118.728 119.800 -0.040 0.000 2.389 54 Q HA 0.805 5.145 4.340 0.000 0.000 0.277 54 Q C -0.355 175.578 176.000 -0.113 0.000 1.082 54 Q CA -0.257 55.452 55.803 -0.158 0.000 0.810 54 Q CB 2.483 31.189 28.738 -0.052 0.000 1.374 54 Q HN 1.153 nan 8.270 nan 0.000 0.422 55 A N 1.267 123.914 122.820 -0.288 0.000 2.572 55 A HA 0.823 5.143 4.320 0.000 0.000 0.295 55 A C -1.896 175.507 177.584 -0.302 0.000 1.072 55 A CA -0.571 51.392 52.037 -0.124 0.000 0.691 55 A CB 1.114 20.085 19.000 -0.048 0.000 1.291 55 A HN 0.551 nan 8.150 nan 0.000 0.404 56 F N 1.170 121.114 119.950 -0.010 0.000 2.427 56 F HA 0.515 5.042 4.527 -0.000 0.000 0.348 56 F C -0.026 175.727 175.800 -0.077 0.000 1.125 56 F CA -0.579 57.422 58.000 0.002 0.000 0.989 56 F CB 2.218 41.250 39.000 0.053 0.000 1.165 56 F HN 0.268 nan 8.300 nan 0.000 0.442 57 V N 5.479 125.375 119.914 -0.030 0.000 2.370 57 V HA 0.372 4.492 4.120 0.000 0.000 0.283 57 V C 0.089 176.080 176.094 -0.173 0.000 1.023 57 V CA -0.659 61.511 62.300 -0.218 0.000 0.857 57 V CB 1.381 32.909 31.823 -0.491 0.000 0.985 57 V HN 0.510 nan 8.190 nan 0.000 0.443 58 I N 5.768 126.219 120.570 -0.198 0.000 2.307 58 I HA 0.376 4.546 4.170 0.000 0.000 0.287 58 I C -0.388 175.634 176.117 -0.157 0.000 1.054 58 I CA -0.045 61.217 61.300 -0.062 0.000 1.218 58 I CB 0.305 38.298 38.000 -0.012 0.000 1.398 58 I HN 0.370 nan 8.210 nan 0.000 0.475 59 F N 5.205 125.200 119.950 0.075 0.000 2.389 59 F HA 0.261 4.788 4.527 0.000 0.000 0.337 59 F C 1.686 177.566 175.800 0.135 0.000 1.112 59 F CA -0.200 57.853 58.000 0.088 0.000 1.192 59 F CB 0.813 39.862 39.000 0.081 0.000 1.185 59 F HN 0.399 nan 8.300 nan 0.000 0.552 60 K N 0.730 121.301 120.400 0.286 0.000 2.057 60 K HA -0.065 4.255 4.320 0.000 0.000 0.206 60 K C -0.024 176.755 176.600 0.298 0.000 1.050 60 K CA 1.313 57.721 56.287 0.202 0.000 0.935 60 K CB 0.168 32.752 32.500 0.139 0.000 0.715 60 K HN 0.538 nan 8.250 nan 0.000 0.439 61 E N 0.713 121.090 120.200 0.295 0.000 2.171 61 E HA 0.093 4.443 4.350 0.000 0.000 0.271 61 E C 1.160 177.839 176.600 0.132 0.000 0.916 61 E CA -0.293 56.235 56.400 0.213 0.000 0.774 61 E CB 2.113 31.886 29.700 0.123 0.000 1.128 61 E HN -0.231 nan 8.360 nan 0.000 0.403 62 V N 1.995 121.886 119.914 -0.039 0.000 2.407 62 V HA -0.277 3.843 4.120 0.000 0.000 0.248 62 V C 2.344 178.366 176.094 -0.120 0.000 1.055 62 V CA 2.258 64.442 62.300 -0.192 0.000 1.049 62 V CB -0.886 30.712 31.823 -0.375 0.000 0.662 62 V HN 0.726 nan 8.190 nan 0.000 0.455 63 S N 0.709 116.361 115.700 -0.080 0.000 2.387 63 S HA -0.261 4.209 4.470 0.000 0.000 0.230 63 S C 2.020 176.559 174.600 -0.101 0.000 1.035 63 S CA 1.985 60.145 58.200 -0.065 0.000 1.014 63 S CB -0.745 62.438 63.200 -0.028 0.000 0.836 63 S HN 0.568 nan 8.310 nan 0.000 0.466 64 S N 2.655 118.275 115.700 -0.133 0.000 2.355 64 S HA 0.125 4.595 4.470 0.000 0.000 0.222 64 S C 2.415 176.572 174.600 -0.738 0.000 1.031 64 S CA 0.978 59.004 58.200 -0.291 0.000 0.993 64 S CB -1.011 62.080 63.200 -0.182 0.000 0.859 64 S HN 0.825 nan 8.310 nan 0.000 0.453 65 A N 1.499 123.891 122.820 -0.714 0.000 1.917 65 A HA -0.159 4.161 4.320 0.000 0.000 0.219 65 A C 2.332 179.734 177.584 -0.305 0.000 1.182 65 A CA 2.191 53.875 52.037 -0.588 0.000 0.633 65 A CB -1.410 17.562 19.000 -0.048 0.000 0.819 65 A HN 0.475 nan 8.150 nan 0.000 0.448 66 T N 0.566 115.053 114.554 -0.112 0.000 2.708 66 T HA -0.122 4.228 4.350 0.000 0.000 0.266 66 T C 1.837 176.442 174.700 -0.158 0.000 1.037 66 T CA 1.502 63.613 62.100 0.018 0.000 1.146 66 T CB -0.402 68.507 68.868 0.068 0.000 0.865 66 T HN 0.522 nan 8.240 nan 0.000 0.435 67 N N 1.377 119.953 118.700 -0.206 0.000 2.223 67 N HA 0.025 4.765 4.740 0.000 0.000 0.185 67 N C 2.034 177.174 175.510 -0.616 0.000 1.016 67 N CA 1.113 54.041 53.050 -0.204 0.000 0.863 67 N CB -0.554 37.950 38.487 0.030 0.000 0.983 67 N HN 0.416 nan 8.380 nan 0.000 0.429 68 A N 1.751 123.946 122.820 -1.043 0.000 1.841 68 A HA -0.108 4.213 4.320 0.000 0.000 0.216 68 A C 2.311 179.570 177.584 -0.543 0.000 1.199 68 A CA 1.142 52.380 52.037 -1.333 0.000 0.621 68 A CB -1.063 17.446 19.000 -0.818 0.000 0.835 68 A HN 0.292 nan 8.150 nan 0.000 0.445 69 L N -0.869 120.118 121.223 -0.393 0.000 2.013 69 L HA -0.265 4.075 4.340 0.000 0.000 0.212 69 L C 2.767 179.497 176.870 -0.234 0.000 1.073 69 L CA 2.311 56.967 54.840 -0.307 0.000 0.753 69 L CB -0.334 41.426 42.059 -0.497 0.000 0.890 69 L HN 0.517 nan 8.230 nan 0.000 0.432 70 R N -0.737 119.627 120.500 -0.225 0.000 2.080 70 R HA -0.175 4.165 4.340 0.000 0.000 0.236 70 R C 2.236 178.482 176.300 -0.091 0.000 1.137 70 R CA 2.281 58.303 56.100 -0.130 0.000 0.943 70 R CB -0.196 30.049 30.300 -0.091 0.000 0.846 70 R HN 0.402 nan 8.270 nan 0.000 0.431 71 S N -0.391 115.244 115.700 -0.108 0.000 2.425 71 S HA 0.031 4.501 4.470 0.000 0.000 0.225 71 S C 1.403 175.985 174.600 -0.030 0.000 1.024 71 S CA 0.723 58.917 58.200 -0.010 0.000 0.951 71 S CB 0.276 63.575 63.200 0.165 0.000 0.796 71 S HN 0.269 nan 8.310 nan 0.000 0.498 72 M N 0.929 120.473 119.600 -0.093 0.000 2.371 72 M HA 0.307 4.787 4.480 0.000 0.000 0.246 72 M C 0.355 176.677 176.300 0.037 0.000 1.103 72 M CA -0.009 55.232 55.300 -0.098 0.000 1.010 72 M CB -1.118 31.336 32.600 -0.244 0.000 1.457 72 M HN 0.156 nan 8.290 nan 0.000 0.486 73 Q N 1.515 121.321 119.800 0.010 0.000 2.263 73 Q HA 0.314 4.655 4.340 0.000 0.000 0.289 73 Q C 1.168 177.210 176.000 0.070 0.000 1.061 73 Q CA 1.709 57.524 55.803 0.020 0.000 0.927 73 Q CB 0.063 28.788 28.738 -0.022 0.000 1.154 73 Q HN 0.696 nan 8.270 nan 0.000 0.378 74 G N 3.635 112.480 108.800 0.076 0.000 2.155 74 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 74 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 74 G C -0.222 174.748 174.900 0.115 0.000 0.983 74 G CA 0.176 45.322 45.100 0.076 0.000 0.676 74 G HN 0.641 nan 8.290 nan 0.000 0.528 75 F N 2.360 122.314 119.950 0.007 0.000 2.467 75 F HA 0.550 5.077 4.527 0.000 0.000 0.362 75 F C -1.726 174.111 175.800 0.061 0.000 1.090 75 F CA -2.532 55.474 58.000 0.010 0.000 1.202 75 F CB 0.968 39.947 39.000 -0.036 0.000 1.113 75 F HN -0.053 nan 8.300 nan 0.000 0.541 76 P HA 0.080 nan 4.420 nan 0.000 0.267 76 P C -1.353 175.756 177.300 -0.319 0.000 1.209 76 P CA 0.390 63.260 63.100 -0.385 0.000 0.763 76 P CB 0.184 31.659 31.700 -0.374 0.000 0.816 77 F N 4.863 124.726 119.950 -0.145 0.000 2.653 77 F HA 0.310 4.837 4.527 0.001 0.000 0.327 77 F C -0.705 175.155 175.800 0.101 0.000 1.195 77 F CA -0.870 57.129 58.000 -0.001 0.000 0.993 77 F CB 0.734 39.855 39.000 0.202 0.000 1.259 77 F HN 0.272 nan 8.300 nan 0.000 0.478 78 Y N 5.889 125.977 120.300 -0.353 0.000 3.168 78 Y HA -0.292 4.258 4.550 0.001 0.000 0.207 78 Y C 0.899 176.719 175.900 -0.132 0.000 1.280 78 Y CA 1.333 59.261 58.100 -0.287 0.000 1.235 78 Y CB -1.551 36.687 38.460 -0.371 0.000 1.370 78 Y HN 0.767 nan 8.280 nan 0.000 0.537 79 D N -2.698 117.696 120.400 -0.012 0.000 2.837 79 D HA -0.220 4.420 4.640 0.000 0.000 0.195 79 D C 0.069 176.371 176.300 0.004 0.000 1.033 79 D CA 1.686 55.678 54.000 -0.013 0.000 1.021 79 D CB -0.667 40.133 40.800 0.001 0.000 1.101 79 D HN 0.592 nan 8.370 nan 0.000 0.431 80 K N 0.875 121.302 120.400 0.045 0.000 2.345 80 K HA 0.406 4.726 4.320 0.000 0.000 0.255 80 K C -2.656 173.988 176.600 0.073 0.000 0.934 80 K CA -1.670 54.648 56.287 0.053 0.000 0.801 80 K CB 2.727 35.270 32.500 0.070 0.000 1.137 80 K HN -0.131 nan 8.250 nan 0.000 0.424 81 P HA -0.001 nan 4.420 nan 0.000 0.271 81 P C -0.369 176.981 177.300 0.083 0.000 1.233 81 P CA -0.073 63.054 63.100 0.045 0.000 0.764 81 P CB 0.430 32.140 31.700 0.017 0.000 0.825 82 M N 2.940 122.619 119.600 0.131 0.000 2.242 82 M HA 0.373 4.853 4.480 0.000 0.000 0.344 82 M C 0.156 176.486 176.300 0.049 0.000 1.140 82 M CA 0.013 55.376 55.300 0.106 0.000 1.160 82 M CB 0.798 33.486 32.600 0.147 0.000 1.491 82 M HN 0.124 nan 8.290 nan 0.000 0.459 83 R N 3.481 123.979 120.500 -0.003 0.000 2.407 83 R HA 0.720 5.060 4.340 0.000 0.000 0.303 83 R C -0.921 175.331 176.300 -0.080 0.000 0.981 83 R CA -0.539 55.543 56.100 -0.029 0.000 0.905 83 R CB 1.445 31.729 30.300 -0.027 0.000 1.099 83 R HN 0.812 nan 8.270 nan 0.000 0.459 84 I N 2.139 122.662 120.570 -0.077 0.000 2.545 84 I HA 0.342 4.512 4.170 0.000 0.000 0.292 84 I C -0.257 175.782 176.117 -0.130 0.000 1.040 84 I CA -0.752 60.472 61.300 -0.126 0.000 1.068 84 I CB 2.198 40.123 38.000 -0.126 0.000 1.251 84 I HN 0.328 nan 8.210 nan 0.000 0.424 85 Q N 3.649 123.393 119.800 -0.093 0.000 2.423 85 Q HA 0.477 4.818 4.340 0.000 0.000 0.278 85 Q C -1.553 174.413 176.000 -0.057 0.000 1.097 85 Q CA -0.917 54.850 55.803 -0.060 0.000 0.809 85 Q CB 3.197 32.001 28.738 0.110 0.000 1.391 85 Q HN 0.449 nan 8.270 nan 0.000 0.428 86 Y N 0.618 120.931 120.300 0.021 0.000 2.526 86 Y HA 0.189 4.739 4.550 0.000 0.000 0.330 86 Y C 0.740 176.667 175.900 0.044 0.000 1.156 86 Y CA -0.539 57.572 58.100 0.019 0.000 1.419 86 Y CB 0.621 39.078 38.460 -0.005 0.000 1.250 86 Y HN 0.592 nan 8.280 nan 0.000 0.540 87 A N 3.322 126.289 122.820 0.245 0.000 2.483 87 A HA 0.367 4.687 4.320 0.000 0.000 0.238 87 A C 1.379 179.037 177.584 0.124 0.000 1.070 87 A CA 0.061 52.210 52.037 0.187 0.000 0.770 87 A CB 0.197 19.363 19.000 0.277 0.000 1.008 87 A HN 0.979 nan 8.150 nan 0.000 0.497 88 K N 1.163 121.602 120.400 0.065 0.000 1.969 88 K HA 0.008 4.328 4.320 0.000 0.000 0.216 88 K C 1.245 177.873 176.600 0.046 0.000 1.048 88 K CA 2.294 58.602 56.287 0.035 0.000 0.948 88 K CB -1.417 31.082 32.500 -0.002 0.000 0.726 88 K HN 1.533 nan 8.250 nan 0.000 0.442 89 T N -1.537 113.049 114.554 0.055 0.000 2.952 89 T HA 0.460 4.810 4.350 0.000 0.000 0.286 89 T C -0.631 174.110 174.700 0.069 0.000 1.024 89 T CA -0.785 61.342 62.100 0.045 0.000 1.029 89 T CB 1.347 70.226 68.868 0.019 0.000 1.094 89 T HN 0.295 nan 8.240 nan 0.000 0.515 90 D N 1.620 122.056 120.400 0.059 0.000 2.399 90 D HA 0.234 4.874 4.640 0.000 0.000 0.241 90 D C 0.168 176.488 176.300 0.034 0.000 1.133 90 D CA 0.127 54.172 54.000 0.075 0.000 0.890 90 D CB 0.954 41.794 40.800 0.067 0.000 1.201 90 D HN 0.561 nan 8.370 nan 0.000 0.432 91 S N 0.892 116.613 115.700 0.035 0.000 2.564 91 S HA -0.001 4.469 4.470 0.000 0.000 0.278 91 S C 1.036 175.616 174.600 -0.034 0.000 1.333 91 S CA -0.738 57.449 58.200 -0.021 0.000 1.048 91 S CB 0.900 64.091 63.200 -0.013 0.000 0.900 91 S HN 0.462 nan 8.310 nan 0.000 0.505 92 D N 1.897 122.267 120.400 -0.051 0.000 2.310 92 D HA -0.112 4.528 4.640 0.000 0.000 0.212 92 D C 1.149 177.423 176.300 -0.043 0.000 0.965 92 D CA 0.525 54.499 54.000 -0.043 0.000 0.879 92 D CB -0.196 40.577 40.800 -0.045 0.000 0.921 92 D HN 0.559 nan 8.370 nan 0.000 0.510 93 I N -0.487 120.055 120.570 -0.047 0.000 2.928 93 I HA -0.075 4.096 4.170 0.000 0.000 0.266 93 I C 1.340 177.420 176.117 -0.063 0.000 1.234 93 I CA 0.461 61.733 61.300 -0.047 0.000 1.483 93 I CB 0.173 38.148 38.000 -0.042 0.000 1.097 93 I HN -0.058 nan 8.210 nan 0.000 0.455 94 I N 0.362 120.887 120.570 -0.075 0.000 3.081 94 I HA 0.023 4.193 4.170 0.000 0.000 0.274 94 I C 2.619 178.670 176.117 -0.109 0.000 1.178 94 I CA 1.063 62.279 61.300 -0.138 0.000 1.460 94 I CB -1.108 36.784 38.000 -0.181 0.000 1.137 94 I HN 0.175 nan 8.210 nan 0.000 0.443 95 A N 1.521 124.307 122.820 -0.056 0.000 1.898 95 A HA -0.123 4.198 4.320 0.000 0.000 0.216 95 A C 1.955 179.518 177.584 -0.035 0.000 1.181 95 A CA 1.587 53.604 52.037 -0.034 0.000 0.620 95 A CB -0.933 18.056 19.000 -0.019 0.000 0.819 95 A HN 0.367 nan 8.150 nan 0.000 0.442 96 K N 0.000 120.378 120.400 -0.037 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 96 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543