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 2cg9_1_Y DATA FIRST_RESID 12 DATA SEQUENCE WAQRSSTTDP ERNYVLITVS IADCDAPELT IKPSYIELKA QSKXXXXXXX DATA SEQUENCE VHHYQLHIDL YKEIIPEKTM HKVANGXXYF LKLYKKDLES EYWPRLTKEK DATA SEQUENCE VKYPYIKTDF DKWVDADEQD EVEA 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.474 176.519 -0.075 0.000 1.175 12 W CA 0.000 57.322 57.345 -0.038 0.000 1.226 12 W CB 0.000 29.439 29.460 -0.036 0.000 1.126 13 A N 2.043 124.817 122.820 -0.076 0.000 2.280 13 A HA 0.693 5.013 4.320 -0.000 0.000 0.268 13 A C -0.180 177.336 177.584 -0.112 0.000 1.111 13 A CA -0.347 51.556 52.037 -0.224 0.000 0.814 13 A CB 0.973 19.682 19.000 -0.485 0.000 1.093 13 A HN 0.550 nan 8.150 nan 0.000 0.498 14 Q N -0.021 119.757 119.800 -0.036 0.000 2.310 14 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 14 Q C -0.623 175.445 176.000 0.113 0.000 1.025 14 Q CA -0.419 55.369 55.803 -0.026 0.000 0.772 14 Q CB 1.115 29.674 28.738 -0.299 0.000 1.253 14 Q HN 0.739 nan 8.270 nan 0.000 0.450 15 R N 1.135 121.719 120.500 0.140 0.000 2.641 15 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 15 R C -0.272 176.047 176.300 0.031 0.000 1.074 15 R CA 0.084 56.184 56.100 -0.000 0.000 1.133 15 R CB 0.790 31.008 30.300 -0.137 0.000 1.029 15 R HN 0.733 nan 8.270 nan 0.000 0.488 16 S N 0.204 115.955 115.700 0.086 0.000 2.646 16 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 16 S C -0.200 174.498 174.600 0.164 0.000 1.222 16 S CA -0.836 57.479 58.200 0.193 0.000 1.014 16 S CB 1.983 65.269 63.200 0.143 0.000 0.991 16 S HN 0.475 nan 8.310 nan 0.000 0.533 17 S N -0.520 115.282 115.700 0.169 0.000 2.851 17 S HA 0.838 5.308 4.470 -0.000 0.000 0.313 17 S C -1.126 173.467 174.600 -0.012 0.000 1.163 17 S CA -0.759 57.491 58.200 0.083 0.000 0.850 17 S CB 1.916 65.192 63.200 0.125 0.000 1.245 17 S HN 0.781 nan 8.310 nan 0.000 0.558 18 T N 1.988 116.520 114.554 -0.037 0.000 3.509 18 T HA 0.331 4.681 4.350 -0.000 0.000 0.330 18 T C -0.734 173.918 174.700 -0.078 0.000 0.851 18 T CA -0.551 61.499 62.100 -0.082 0.000 1.057 18 T CB 0.955 69.774 68.868 -0.082 0.000 1.023 18 T HN 0.551 nan 8.240 nan 0.000 0.470 19 T N 2.210 116.699 114.554 -0.109 0.000 2.788 19 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 19 T C -0.009 174.643 174.700 -0.081 0.000 1.007 19 T CA -0.585 61.463 62.100 -0.086 0.000 1.005 19 T CB 0.443 69.263 68.868 -0.079 0.000 1.012 19 T HN 0.822 nan 8.240 nan 0.000 0.530 20 D N -2.679 117.680 120.400 -0.068 0.000 4.013 20 D HA 0.133 4.773 4.640 -0.000 0.000 0.194 20 D C -3.289 172.898 176.300 -0.188 0.000 1.367 20 D CA -0.917 53.053 54.000 -0.049 0.000 1.349 20 D CB -1.270 39.499 40.800 -0.051 0.000 1.143 20 D HN 0.218 nan 8.370 nan 0.000 0.868 21 P HA 0.195 nan 4.420 nan 0.000 0.269 21 P C 0.152 177.200 177.300 -0.420 0.000 1.215 21 P CA 0.113 62.972 63.100 -0.401 0.000 0.780 21 P CB 1.056 32.551 31.700 -0.341 0.000 0.898 22 E N 1.109 120.952 120.200 -0.595 0.000 2.892 22 E HA 0.236 4.586 4.350 -0.000 0.000 0.160 22 E C 1.148 177.510 176.600 -0.397 0.000 0.783 22 E CA -0.666 55.397 56.400 -0.561 0.000 0.983 22 E CB 0.064 29.244 29.700 -0.866 0.000 1.958 22 E HN 0.204 nan 8.360 nan 0.000 0.371 23 R N 1.298 121.611 120.500 -0.312 0.000 2.055 23 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 23 R C 1.193 177.426 176.300 -0.111 0.000 1.143 23 R CA 2.404 58.419 56.100 -0.141 0.000 0.945 23 R CB -0.353 29.919 30.300 -0.046 0.000 0.841 23 R HN 0.625 nan 8.270 nan 0.000 0.429 24 N N -1.757 116.918 118.700 -0.042 0.000 2.177 24 N HA 0.061 4.801 4.740 -0.000 0.000 0.218 24 N C -0.483 175.104 175.510 0.127 0.000 1.182 24 N CA -0.577 52.512 53.050 0.064 0.000 0.882 24 N CB 0.528 39.088 38.487 0.123 0.000 1.052 24 N HN 0.221 nan 8.380 nan 0.000 0.519 25 Y N -2.492 117.743 120.300 -0.107 0.000 2.670 25 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 25 Y C -1.711 174.054 175.900 -0.224 0.000 1.185 25 Y CA -1.498 56.529 58.100 -0.122 0.000 1.053 25 Y CB 1.055 39.468 38.460 -0.077 0.000 1.298 25 Y HN -0.259 nan 8.280 nan 0.000 0.459 26 V N 3.054 122.949 119.914 -0.031 0.000 2.709 26 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 26 V C -0.513 175.642 176.094 0.101 0.000 1.062 26 V CA -0.789 61.430 62.300 -0.134 0.000 0.901 26 V CB 1.615 33.215 31.823 -0.372 0.000 1.003 26 V HN 0.881 nan 8.190 nan 0.000 0.425 27 L N 2.876 124.131 121.223 0.054 0.000 2.319 27 L HA 0.909 5.249 4.340 -0.000 0.000 0.267 27 L C -0.992 175.883 176.870 0.007 0.000 1.011 27 L CA -0.732 54.115 54.840 0.012 0.000 0.818 27 L CB 2.230 44.318 42.059 0.048 0.000 1.316 27 L HN 0.467 nan 8.230 nan 0.000 0.432 28 I N 0.487 121.058 120.570 0.002 0.000 2.571 28 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 28 I C -0.848 175.295 176.117 0.043 0.000 1.115 28 I CA -0.075 61.252 61.300 0.045 0.000 1.045 28 I CB 2.594 40.676 38.000 0.137 0.000 1.238 28 I HN 0.698 nan 8.210 nan 0.000 0.424 29 T N 5.482 120.030 114.554 -0.010 0.000 2.756 29 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 29 T C 0.549 175.257 174.700 0.014 0.000 0.985 29 T CA -0.471 61.596 62.100 -0.054 0.000 0.955 29 T CB 1.341 70.051 68.868 -0.264 0.000 0.930 29 T HN 0.189 nan 8.240 nan 0.000 0.451 30 V N 2.045 122.032 119.914 0.121 0.000 4.872 30 V HA 0.692 4.812 4.120 -0.000 0.000 0.269 30 V C 0.754 176.915 176.094 0.111 0.000 1.201 30 V CA -0.580 61.790 62.300 0.116 0.000 0.682 30 V CB 0.428 32.331 31.823 0.132 0.000 1.200 30 V HN 1.035 nan 8.190 nan 0.000 0.366 31 S N 0.282 116.030 115.700 0.081 0.000 2.240 31 S HA 0.486 4.956 4.470 -0.000 0.000 0.234 31 S C -1.415 173.146 174.600 -0.066 0.000 0.850 31 S CA -0.474 57.776 58.200 0.083 0.000 1.015 31 S CB 0.265 63.519 63.200 0.090 0.000 1.268 31 S HN 0.653 nan 8.310 nan 0.000 0.384 32 I N 1.722 122.261 120.570 -0.052 0.000 3.066 32 I HA 0.729 4.899 4.170 -0.000 0.000 0.307 32 I C -0.409 175.692 176.117 -0.026 0.000 1.366 32 I CA -0.446 60.782 61.300 -0.120 0.000 0.972 32 I CB 2.068 39.833 38.000 -0.392 0.000 1.307 32 I HN 0.977 nan 8.210 nan 0.000 0.470 33 A N 3.107 125.928 122.820 0.002 0.000 2.366 33 A HA 0.397 4.717 4.320 -0.000 0.000 0.272 33 A C 0.091 177.688 177.584 0.022 0.000 1.135 33 A CA 0.065 52.108 52.037 0.011 0.000 0.804 33 A CB -0.153 18.864 19.000 0.029 0.000 1.064 33 A HN 0.801 nan 8.150 nan 0.000 0.499 34 D N 0.575 120.980 120.400 0.008 0.000 2.704 34 D HA -0.187 4.453 4.640 -0.000 0.000 0.232 34 D C 0.458 176.784 176.300 0.044 0.000 1.183 34 D CA 1.303 55.313 54.000 0.017 0.000 0.647 34 D CB -2.048 38.758 40.800 0.010 0.000 1.013 34 D HN 0.895 nan 8.370 nan 0.000 0.415 35 C N -0.584 118.756 119.300 0.066 0.000 2.601 35 C HA 0.587 5.047 4.460 -0.000 0.000 0.409 35 C C 0.480 175.535 174.990 0.108 0.000 1.293 35 C CA -0.785 58.293 59.018 0.100 0.000 2.101 35 C CB 1.702 29.517 27.740 0.125 0.000 2.639 35 C HN 0.364 nan 8.230 nan 0.000 0.592 36 D N 1.444 121.907 120.400 0.105 0.000 2.419 36 D HA 0.516 5.156 4.640 -0.000 0.000 0.234 36 D C -0.010 176.358 176.300 0.114 0.000 1.014 36 D CA 0.613 54.672 54.000 0.100 0.000 0.919 36 D CB 2.012 42.855 40.800 0.071 0.000 1.366 36 D HN 1.520 nan 8.370 nan 0.000 0.490 37 A N 2.125 125.012 122.820 0.112 0.000 2.018 37 A HA -0.120 4.200 4.320 -0.000 0.000 0.263 37 A C -2.504 175.157 177.584 0.128 0.000 1.361 37 A CA -0.283 51.822 52.037 0.113 0.000 0.737 37 A CB -1.475 17.579 19.000 0.091 0.000 1.189 37 A HN 0.260 nan 8.150 nan 0.000 0.304 38 P HA 0.413 nan 4.420 nan 0.000 0.276 38 P C -0.161 177.184 177.300 0.075 0.000 1.264 38 P CA 0.099 63.306 63.100 0.178 0.000 0.769 38 P CB 0.806 32.816 31.700 0.517 0.000 0.840 39 E N 3.138 123.330 120.200 -0.013 0.000 1.932 39 E HA 0.130 4.480 4.350 -0.000 0.000 0.275 39 E C -0.016 176.536 176.600 -0.080 0.000 1.159 39 E CA -0.203 56.184 56.400 -0.021 0.000 0.905 39 E CB -0.457 29.244 29.700 0.000 0.000 1.059 39 E HN 0.406 nan 8.360 nan 0.000 0.400 40 L N 1.424 122.597 121.223 -0.084 0.000 2.410 40 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 40 L C -0.580 176.257 176.870 -0.056 0.000 1.144 40 L CA -0.149 54.601 54.840 -0.150 0.000 0.863 40 L CB 0.666 42.600 42.059 -0.208 0.000 1.140 40 L HN 0.211 nan 8.230 nan 0.000 0.463 41 T N 5.360 119.895 114.554 -0.033 0.000 3.313 41 T HA 0.413 4.763 4.350 -0.000 0.000 0.333 41 T C -0.129 174.603 174.700 0.053 0.000 0.904 41 T CA -0.339 61.777 62.100 0.026 0.000 1.079 41 T CB 0.777 69.676 68.868 0.051 0.000 1.017 41 T HN 0.513 nan 8.240 nan 0.000 0.471 42 I N 2.370 122.977 120.570 0.063 0.000 2.373 42 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 42 I C 0.581 176.740 176.117 0.070 0.000 1.124 42 I CA -0.625 60.721 61.300 0.076 0.000 1.273 42 I CB -0.677 37.388 38.000 0.107 0.000 1.578 42 I HN 0.393 nan 8.210 nan 0.000 0.572 43 K N 3.802 124.257 120.400 0.091 0.000 2.350 43 K HA 0.174 4.494 4.320 -0.000 0.000 0.279 43 K C -1.288 175.348 176.600 0.059 0.000 1.027 43 K CA -1.372 54.993 56.287 0.130 0.000 0.969 43 K CB 0.892 33.564 32.500 0.287 0.000 0.954 43 K HN 0.008 nan 8.250 nan 0.000 0.474 44 P HA -0.258 nan 4.420 nan 0.000 0.220 44 P C 0.974 178.217 177.300 -0.095 0.000 1.155 44 P CA 1.634 64.727 63.100 -0.012 0.000 0.880 44 P CB 0.259 31.960 31.700 0.003 0.000 0.790 45 S N -4.418 111.169 115.700 -0.188 0.000 2.666 45 S HA 0.207 4.677 4.470 -0.000 0.000 0.239 45 S C -0.315 173.935 174.600 -0.584 0.000 1.031 45 S CA -0.472 57.477 58.200 -0.419 0.000 1.015 45 S CB -0.090 62.763 63.200 -0.578 0.000 0.981 45 S HN -0.082 nan 8.310 nan 0.000 0.547 46 Y N 0.612 120.875 120.300 -0.062 0.000 2.570 46 Y HA 0.688 5.238 4.550 -0.000 0.000 0.345 46 Y C -0.215 175.605 175.900 -0.133 0.000 1.014 46 Y CA -1.331 56.700 58.100 -0.114 0.000 1.063 46 Y CB 1.053 39.532 38.460 0.032 0.000 1.272 46 Y HN -0.034 nan 8.280 nan 0.000 0.477 47 I N 1.730 122.276 120.570 -0.040 0.000 2.582 47 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 47 I C -0.833 175.282 176.117 -0.003 0.000 1.066 47 I CA -0.925 60.362 61.300 -0.022 0.000 1.053 47 I CB 1.998 39.979 38.000 -0.031 0.000 1.241 47 I HN 0.757 nan 8.210 nan 0.000 0.421 48 E N 5.848 126.094 120.200 0.077 0.000 2.331 48 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 48 E C -2.228 174.388 176.600 0.026 0.000 0.895 48 E CA -0.626 55.848 56.400 0.123 0.000 0.753 48 E CB 3.197 33.033 29.700 0.227 0.000 1.216 48 E HN 0.473 nan 8.360 nan 0.000 0.434 49 L N 3.632 124.860 121.223 0.008 0.000 2.526 49 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 49 L C -1.044 175.826 176.870 0.000 0.000 0.943 49 L CA -0.146 54.658 54.840 -0.059 0.000 0.859 49 L CB 1.692 43.636 42.059 -0.191 0.000 1.313 49 L HN 0.594 nan 8.230 nan 0.000 0.406 50 K N 3.491 123.901 120.400 0.017 0.000 2.646 50 K HA 0.551 4.871 4.320 -0.000 0.000 0.206 50 K C -0.318 176.347 176.600 0.108 0.000 1.069 50 K CA -0.139 56.194 56.287 0.077 0.000 1.067 50 K CB 0.781 33.325 32.500 0.074 0.000 0.807 50 K HN 0.703 nan 8.250 nan 0.000 0.482 51 A N 2.306 125.175 122.820 0.082 0.000 2.492 51 A HA 0.077 4.397 4.320 -0.000 0.000 0.254 51 A C 0.156 177.866 177.584 0.210 0.000 1.091 51 A CA -0.184 51.923 52.037 0.116 0.000 0.768 51 A CB 0.215 19.256 19.000 0.069 0.000 1.028 51 A HN 0.414 nan 8.150 nan 0.000 0.498 52 Q N 2.083 122.003 119.800 0.201 0.000 2.230 52 Q HA 0.517 4.857 4.340 -0.000 0.000 0.248 52 Q C -0.258 175.844 176.000 0.171 0.000 0.915 52 Q CA -0.357 55.568 55.803 0.204 0.000 0.900 52 Q CB 1.002 29.823 28.738 0.138 0.000 1.229 52 Q HN 0.727 nan 8.270 nan 0.000 0.439 53 S N -0.382 115.435 115.700 0.195 0.000 2.578 53 S HA 0.686 5.156 4.470 -0.000 0.000 0.283 53 S C 0.332 174.953 174.600 0.035 0.000 1.195 53 S CA -0.310 57.975 58.200 0.141 0.000 1.050 53 S CB 1.179 64.521 63.200 0.236 0.000 1.012 53 S HN 0.896 nan 8.310 nan 0.000 0.511 63 H N 1.737 120.654 119.070 -0.256 0.000 2.744 63 H HA 0.563 5.119 4.556 -0.000 0.000 0.339 63 H C -0.983 174.071 175.328 -0.456 0.000 1.004 63 H CA -0.550 55.286 56.048 -0.353 0.000 1.257 63 H CB 1.608 31.173 29.762 -0.329 0.000 1.552 63 H HN 0.823 nan 8.280 nan 0.000 0.522 64 H N 2.457 121.474 119.070 -0.087 0.000 2.604 64 H HA 0.227 4.783 4.556 -0.000 0.000 0.306 64 H C -0.581 174.660 175.328 -0.146 0.000 1.075 64 H CA -0.016 56.015 56.048 -0.029 0.000 1.357 64 H CB 0.367 30.146 29.762 0.029 0.000 1.426 64 H HN 0.452 nan 8.280 nan 0.000 0.470 65 Y N 2.082 122.486 120.300 0.173 0.000 2.352 65 Y HA 0.260 4.809 4.550 -0.000 0.000 0.339 65 Y C 0.159 176.107 175.900 0.080 0.000 0.992 65 Y CA -0.790 57.368 58.100 0.097 0.000 1.100 65 Y CB 1.465 39.958 38.460 0.055 0.000 1.192 65 Y HN 0.606 nan 8.280 nan 0.000 0.458 66 Q N 3.031 122.943 119.800 0.186 0.000 2.397 66 Q HA 0.797 5.137 4.340 -0.000 0.000 0.275 66 Q C -2.166 173.870 176.000 0.059 0.000 1.090 66 Q CA -1.353 54.523 55.803 0.122 0.000 0.809 66 Q CB 3.152 31.973 28.738 0.138 0.000 1.362 66 Q HN 0.658 nan 8.270 nan 0.000 0.431 67 L N 1.064 122.323 121.223 0.060 0.000 2.526 67 L HA 0.577 4.917 4.340 -0.000 0.000 0.263 67 L C -2.211 174.736 176.870 0.129 0.000 0.943 67 L CA -0.095 54.775 54.840 0.050 0.000 0.859 67 L CB 2.424 44.496 42.059 0.021 0.000 1.313 67 L HN 0.935 nan 8.230 nan 0.000 0.406 68 H N 4.354 123.453 119.070 0.048 0.000 2.806 68 H HA 0.870 5.426 4.556 -0.000 0.000 0.367 68 H C -1.423 173.975 175.328 0.117 0.000 1.136 68 H CA -0.423 55.666 56.048 0.069 0.000 1.178 68 H CB 1.642 31.428 29.762 0.041 0.000 1.718 68 H HN 0.662 nan 8.280 nan 0.000 0.540 69 I N 1.046 121.345 120.570 -0.451 0.000 2.607 69 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 69 I C -1.190 174.790 176.117 -0.227 0.000 1.129 69 I CA -1.145 60.014 61.300 -0.236 0.000 1.042 69 I CB 2.342 40.280 38.000 -0.103 0.000 1.242 69 I HN 0.387 nan 8.210 nan 0.000 0.421 70 D N 6.128 126.514 120.400 -0.023 0.000 2.348 70 D HA 0.340 4.980 4.640 -0.000 0.000 0.253 70 D C 0.092 176.330 176.300 -0.104 0.000 1.161 70 D CA -0.108 53.905 54.000 0.020 0.000 0.876 70 D CB 1.079 41.962 40.800 0.138 0.000 1.160 70 D HN 0.263 nan 8.370 nan 0.000 0.459 71 L N 2.164 123.270 121.223 -0.195 0.000 2.472 71 L HA 0.008 4.348 4.340 -0.000 0.000 0.260 71 L C 1.164 177.945 176.870 -0.149 0.000 1.209 71 L CA 0.108 54.886 54.840 -0.104 0.000 0.817 71 L CB 0.140 42.136 42.059 -0.106 0.000 1.106 71 L HN 0.610 nan 8.230 nan 0.000 0.479 72 Y N 1.051 121.156 120.300 -0.325 0.000 2.365 72 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 72 Y C 1.000 176.471 175.900 -0.715 0.000 1.119 72 Y CA 1.061 58.838 58.100 -0.538 0.000 1.203 72 Y CB 0.459 38.518 38.460 -0.668 0.000 1.026 72 Y HN 0.508 nan 8.280 nan 0.000 0.549 73 K N -0.355 119.595 120.400 -0.751 0.000 2.283 73 K HA 0.203 4.523 4.320 -0.000 0.000 0.257 73 K C -1.351 175.126 176.600 -0.204 0.000 1.066 73 K CA -1.109 54.863 56.287 -0.524 0.000 0.891 73 K CB 1.556 33.728 32.500 -0.546 0.000 1.438 73 K HN -0.293 nan 8.250 nan 0.000 0.464 74 E N 2.323 122.462 120.200 -0.102 0.000 2.152 74 E HA 0.150 4.500 4.350 -0.000 0.000 0.285 74 E C -0.344 176.302 176.600 0.077 0.000 1.043 74 E CA -0.265 56.114 56.400 -0.034 0.000 0.839 74 E CB -0.027 29.646 29.700 -0.045 0.000 1.069 74 E HN 0.452 nan 8.360 nan 0.000 0.399 75 I N 1.041 121.650 120.570 0.064 0.000 3.503 75 I HA 0.379 4.549 4.170 -0.000 0.000 0.240 75 I C 0.142 176.303 176.117 0.074 0.000 1.315 75 I CA -0.641 60.713 61.300 0.090 0.000 0.759 75 I CB 0.480 38.455 38.000 -0.041 0.000 1.733 75 I HN 0.388 nan 8.210 nan 0.000 0.854 76 I N 0.394 121.023 120.570 0.098 0.000 2.537 76 I HA 0.305 4.475 4.170 -0.000 0.000 0.276 76 I C -2.050 174.132 176.117 0.108 0.000 1.063 76 I CA -1.377 59.977 61.300 0.090 0.000 1.144 76 I CB 1.132 39.188 38.000 0.093 0.000 1.252 76 I HN 0.346 nan 8.210 nan 0.000 0.480 77 P HA -0.176 nan 4.420 nan 0.000 0.224 77 P C 1.306 178.668 177.300 0.105 0.000 1.142 77 P CA 1.012 64.170 63.100 0.098 0.000 0.778 77 P CB 0.319 32.059 31.700 0.067 0.000 0.764 78 E N 0.143 120.395 120.200 0.087 0.000 2.021 78 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 78 E C 0.815 177.462 176.600 0.077 0.000 0.980 78 E CA 1.011 57.455 56.400 0.073 0.000 0.803 78 E CB -0.090 29.644 29.700 0.056 0.000 0.766 78 E HN -0.048 nan 8.360 nan 0.000 0.449 79 K N 1.526 121.974 120.400 0.081 0.000 2.457 79 K HA 0.135 4.455 4.320 -0.000 0.000 0.226 79 K C -0.961 175.686 176.600 0.079 0.000 1.114 79 K CA -0.035 56.290 56.287 0.064 0.000 1.089 79 K CB 0.033 32.558 32.500 0.042 0.000 1.739 79 K HN 0.083 nan 8.250 nan 0.000 0.473 80 T N 1.570 116.183 114.554 0.098 0.000 2.952 80 T HA 0.612 4.962 4.350 -0.000 0.000 0.305 80 T C -0.839 173.906 174.700 0.075 0.000 1.064 80 T CA -0.838 61.324 62.100 0.103 0.000 1.008 80 T CB 0.626 69.665 68.868 0.285 0.000 1.078 80 T HN 0.381 nan 8.240 nan 0.000 0.459 81 M N 3.501 123.095 119.600 -0.009 0.000 2.364 81 M HA 0.732 5.212 4.480 -0.000 0.000 0.334 81 M C -0.778 175.530 176.300 0.013 0.000 1.107 81 M CA -0.482 54.808 55.300 -0.017 0.000 0.988 81 M CB 1.117 33.665 32.600 -0.086 0.000 1.673 81 M HN 0.735 nan 8.290 nan 0.000 0.441 82 H N 0.679 119.751 119.070 0.003 0.000 2.489 82 H HA 0.886 5.442 4.556 -0.000 0.000 0.343 82 H C -1.310 173.946 175.328 -0.119 0.000 1.086 82 H CA -0.827 55.242 56.048 0.035 0.000 1.198 82 H CB 1.325 31.262 29.762 0.291 0.000 1.490 82 H HN 0.913 nan 8.280 nan 0.000 0.504 83 K N 1.882 122.060 120.400 -0.369 0.000 2.499 83 K HA 0.646 4.966 4.320 -0.000 0.000 0.277 83 K C -1.712 174.439 176.600 -0.748 0.000 1.025 83 K CA -1.233 54.769 56.287 -0.475 0.000 0.900 83 K CB 2.251 34.575 32.500 -0.294 0.000 1.494 83 K HN 0.446 nan 8.250 nan 0.000 0.442 84 V N 0.211 119.827 119.914 -0.498 0.000 2.555 84 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 84 V C 0.170 176.141 176.094 -0.205 0.000 1.038 84 V CA 0.031 62.096 62.300 -0.392 0.000 0.887 84 V CB 1.158 32.840 31.823 -0.235 0.000 0.991 84 V HN 1.028 nan 8.190 nan 0.000 0.434 85 A N 5.082 127.813 122.820 -0.147 0.000 1.909 85 A HA 0.352 4.672 4.320 -0.000 0.000 0.210 85 A C 1.015 178.490 177.584 -0.182 0.000 1.273 85 A CA 1.314 53.271 52.037 -0.133 0.000 0.654 85 A CB -0.225 18.735 19.000 -0.067 0.000 0.945 85 A HN 1.168 nan 8.150 nan 0.000 0.471 86 N N -3.320 115.227 118.700 -0.254 0.000 2.544 86 N HA 0.365 5.105 4.740 -0.000 0.000 0.360 86 N C 0.276 175.653 175.510 -0.221 0.000 1.064 86 N CA 0.585 53.490 53.050 -0.242 0.000 1.820 86 N CB -0.325 37.992 38.487 -0.284 0.000 0.693 86 N HN 0.762 nan 8.380 nan 0.000 1.707 91 F N 3.689 123.754 119.950 0.191 0.000 2.412 91 F HA 0.667 5.194 4.527 -0.000 0.000 0.348 91 F C -0.637 175.248 175.800 0.141 0.000 1.102 91 F CA -0.801 57.281 58.000 0.136 0.000 1.196 91 F CB 0.891 39.945 39.000 0.090 0.000 1.144 91 F HN 0.690 nan 8.300 nan 0.000 0.541 92 L N 6.183 127.432 121.223 0.043 0.000 2.334 92 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 92 L C -1.261 175.681 176.870 0.120 0.000 1.013 92 L CA -0.367 54.526 54.840 0.088 0.000 0.816 92 L CB 1.502 43.560 42.059 -0.001 0.000 1.278 92 L HN 0.709 nan 8.230 nan 0.000 0.431 93 K N 3.608 124.069 120.400 0.102 0.000 2.512 93 K HA 0.788 5.108 4.320 -0.000 0.000 0.263 93 K C -2.047 174.358 176.600 -0.326 0.000 0.966 93 K CA -0.722 55.555 56.287 -0.016 0.000 0.851 93 K CB 2.180 34.773 32.500 0.155 0.000 1.395 93 K HN 0.683 nan 8.250 nan 0.000 0.440 94 L N 1.859 122.672 121.223 -0.684 0.000 2.545 94 L HA 0.631 4.971 4.340 -0.000 0.000 0.258 94 L C -2.151 174.204 176.870 -0.858 0.000 0.942 94 L CA -0.434 54.006 54.840 -0.667 0.000 0.855 94 L CB 1.494 43.368 42.059 -0.308 0.000 1.374 94 L HN 0.729 nan 8.230 nan 0.000 0.411 95 Y N 1.652 121.983 120.300 0.052 0.000 2.519 95 Y HA 0.486 5.036 4.550 -0.000 0.000 0.336 95 Y C -0.742 175.203 175.900 0.074 0.000 1.089 95 Y CA -1.097 57.035 58.100 0.053 0.000 1.025 95 Y CB 1.300 39.797 38.460 0.063 0.000 1.318 95 Y HN 0.527 nan 8.280 nan 0.000 0.452 96 K N 2.639 123.177 120.400 0.229 0.000 2.185 96 K HA 0.369 4.689 4.320 -0.000 0.000 0.271 96 K C -0.273 176.429 176.600 0.171 0.000 1.013 96 K CA -0.501 55.895 56.287 0.181 0.000 0.943 96 K CB 0.856 33.429 32.500 0.121 0.000 0.998 96 K HN 0.774 nan 8.250 nan 0.000 0.468 97 K N 1.440 121.928 120.400 0.147 0.000 2.868 97 K HA 0.113 4.433 4.320 -0.000 0.000 0.304 97 K C -0.517 176.174 176.600 0.152 0.000 1.007 97 K CA -0.422 55.982 56.287 0.195 0.000 1.123 97 K CB 0.213 32.848 32.500 0.225 0.000 1.408 97 K HN 0.446 nan 8.250 nan 0.000 0.522 98 D N 0.277 120.769 120.400 0.153 0.000 2.879 98 D HA 0.241 4.881 4.640 -0.000 0.000 0.351 98 D C -1.111 175.227 176.300 0.065 0.000 1.239 98 D CA -0.024 54.029 54.000 0.088 0.000 0.771 98 D CB 0.177 41.016 40.800 0.065 0.000 1.176 98 D HN 0.322 nan 8.370 nan 0.000 0.496 99 L N -2.773 118.485 121.223 0.059 0.000 2.912 99 L HA 0.689 5.029 4.340 -0.000 0.000 0.233 99 L C 0.526 177.403 176.870 0.011 0.000 1.105 99 L CA -0.663 54.194 54.840 0.029 0.000 1.336 99 L CB 0.518 42.595 42.059 0.030 0.000 1.612 99 L HN -0.253 nan 8.230 nan 0.000 0.441 100 E N -0.459 119.732 120.200 -0.015 0.000 3.293 100 E HA 0.223 4.573 4.350 -0.000 0.000 0.218 100 E C -0.218 176.354 176.600 -0.048 0.000 1.112 100 E CA 1.128 57.516 56.400 -0.020 0.000 1.642 100 E CB 0.888 30.579 29.700 -0.015 0.000 1.630 100 E HN 0.679 nan 8.360 nan 0.000 0.820 101 S N 1.124 116.766 115.700 -0.096 0.000 2.598 101 S HA 0.503 4.973 4.470 -0.000 0.000 0.209 101 S C -0.450 173.902 174.600 -0.413 0.000 1.029 101 S CA -0.643 57.473 58.200 -0.141 0.000 1.172 101 S CB 0.896 64.068 63.200 -0.047 0.000 1.427 101 S HN -0.040 nan 8.310 nan 0.000 0.418 102 E N 1.089 120.967 120.200 -0.537 0.000 2.334 102 E HA 0.765 5.115 4.350 -0.000 0.000 0.256 102 E C -1.181 174.976 176.600 -0.738 0.000 0.958 102 E CA -0.949 54.797 56.400 -1.089 0.000 0.821 102 E CB 1.020 30.454 29.700 -0.444 0.000 1.269 102 E HN 0.542 nan 8.360 nan 0.000 0.413 103 Y N -1.295 119.105 120.300 0.166 0.000 2.323 103 Y HA 0.450 5.000 4.550 -0.000 0.000 0.322 103 Y C -1.360 174.659 175.900 0.198 0.000 1.133 103 Y CA -1.455 56.728 58.100 0.139 0.000 1.093 103 Y CB 0.527 39.015 38.460 0.047 0.000 1.203 103 Y HN 0.330 nan 8.280 nan 0.000 0.427 104 W N 5.258 126.519 121.300 -0.065 0.000 2.304 104 W HA 0.356 5.016 4.660 -0.000 0.000 0.313 104 W C -1.741 174.604 176.519 -0.291 0.000 1.323 104 W CA -2.403 54.736 57.345 -0.343 0.000 1.223 104 W CB 0.429 29.668 29.460 -0.368 0.000 1.237 104 W HN 0.411 nan 8.180 nan 0.000 0.535 105 P HA 0.027 nan 4.420 nan 0.000 0.249 105 P C -0.380 176.857 177.300 -0.104 0.000 1.229 105 P CA 0.649 63.688 63.100 -0.103 0.000 0.788 105 P CB 0.587 32.243 31.700 -0.074 0.000 1.072 106 R N -2.715 117.678 120.500 -0.178 0.000 2.789 106 R HA 0.379 4.719 4.340 -0.000 0.000 0.279 106 R C -0.302 176.043 176.300 0.075 0.000 1.010 106 R CA -0.934 55.142 56.100 -0.040 0.000 0.855 106 R CB -0.049 30.256 30.300 0.008 0.000 1.312 106 R HN -0.184 nan 8.270 nan 0.000 0.479 107 L N 0.410 121.699 121.223 0.110 0.000 2.316 107 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 107 L C 0.762 177.733 176.870 0.169 0.000 1.070 107 L CA 1.186 56.164 54.840 0.231 0.000 0.820 107 L CB 0.463 42.570 42.059 0.080 0.000 0.992 107 L HN 0.963 nan 8.230 nan 0.000 0.466 108 T N -1.894 112.673 114.554 0.021 0.000 2.833 108 T HA 0.093 4.443 4.350 -0.000 0.000 0.312 108 T C 0.347 175.086 174.700 0.065 0.000 1.085 108 T CA -0.534 61.547 62.100 -0.031 0.000 0.955 108 T CB 0.498 69.242 68.868 -0.206 0.000 1.353 108 T HN 0.261 nan 8.240 nan 0.000 0.544 109 K N 0.647 121.060 120.400 0.022 0.000 3.167 109 K HA 0.352 4.672 4.320 -0.000 0.000 0.208 109 K C -0.271 176.355 176.600 0.043 0.000 1.159 109 K CA -0.762 55.519 56.287 -0.011 0.000 1.018 109 K CB 0.247 32.670 32.500 -0.129 0.000 0.927 109 K HN 0.741 nan 8.250 nan 0.000 0.476 110 E N 0.176 120.445 120.200 0.114 0.000 2.151 110 E HA 0.186 4.536 4.350 -0.000 0.000 0.197 110 E C -1.298 175.391 176.600 0.149 0.000 1.085 110 E CA -1.051 55.434 56.400 0.140 0.000 0.873 110 E CB 0.285 30.110 29.700 0.208 0.000 2.021 110 E HN 0.022 nan 8.360 nan 0.000 0.468 111 K N 1.778 122.259 120.400 0.135 0.000 2.263 111 K HA 0.246 4.566 4.320 -0.000 0.000 0.282 111 K C -0.428 176.249 176.600 0.128 0.000 1.089 111 K CA -0.399 55.942 56.287 0.090 0.000 0.907 111 K CB 0.318 32.833 32.500 0.026 0.000 1.148 111 K HN 0.397 nan 8.250 nan 0.000 0.470 112 V N 2.635 122.650 119.914 0.169 0.000 2.149 112 V HA 0.261 4.381 4.120 -0.000 0.000 0.245 112 V C 0.422 176.582 176.094 0.109 0.000 1.349 112 V CA -0.274 62.182 62.300 0.261 0.000 1.289 112 V CB -0.175 31.753 31.823 0.175 0.000 1.401 112 V HN 0.718 nan 8.190 nan 0.000 0.501 113 K N 2.387 122.783 120.400 -0.006 0.000 2.593 113 K HA 0.355 4.675 4.320 -0.000 0.000 0.208 113 K C -0.449 176.097 176.600 -0.090 0.000 1.051 113 K CA -0.628 55.630 56.287 -0.050 0.000 1.111 113 K CB 0.149 32.602 32.500 -0.077 0.000 0.849 113 K HN 0.682 nan 8.250 nan 0.000 0.479 114 Y N 1.513 121.767 120.300 -0.076 0.000 2.605 114 Y HA -0.018 4.532 4.550 -0.000 0.000 0.336 114 Y C -1.137 174.673 175.900 -0.151 0.000 1.111 114 Y CA -1.575 56.439 58.100 -0.143 0.000 1.422 114 Y CB 0.464 38.749 38.460 -0.292 0.000 1.193 114 Y HN 0.255 nan 8.280 nan 0.000 0.526 115 P HA -0.224 nan 4.420 nan 0.000 0.216 115 P C 0.921 178.282 177.300 0.102 0.000 1.153 115 P CA 1.748 64.900 63.100 0.086 0.000 0.848 115 P CB -0.055 31.724 31.700 0.132 0.000 0.787 116 Y N -1.441 118.916 120.300 0.095 0.000 2.510 116 Y HA 0.399 4.949 4.550 -0.000 0.000 0.273 116 Y C 1.113 177.042 175.900 0.049 0.000 1.119 116 Y CA -0.684 57.456 58.100 0.067 0.000 1.286 116 Y CB -1.027 37.474 38.460 0.068 0.000 1.061 116 Y HN -0.274 nan 8.280 nan 0.000 0.542 117 I N 3.278 123.539 120.570 -0.514 0.000 2.322 117 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 117 I C -0.388 175.635 176.117 -0.156 0.000 1.060 117 I CA 0.209 61.310 61.300 -0.332 0.000 1.309 117 I CB 0.611 38.342 38.000 -0.448 0.000 1.415 117 I HN 0.166 nan 8.210 nan 0.000 0.492 118 K N 3.652 123.984 120.400 -0.112 0.000 2.443 118 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 118 K C -0.698 175.776 176.600 -0.211 0.000 0.972 118 K CA -0.837 55.380 56.287 -0.117 0.000 0.833 118 K CB 2.122 34.594 32.500 -0.046 0.000 1.317 118 K HN 0.349 nan 8.250 nan 0.000 0.441 119 T N 0.892 115.221 114.554 -0.374 0.000 2.884 119 T HA 0.027 4.377 4.350 -0.000 0.000 0.298 119 T C -0.351 173.896 174.700 -0.755 0.000 0.998 119 T CA -0.238 61.473 62.100 -0.647 0.000 1.124 119 T CB 0.517 68.750 68.868 -1.059 0.000 0.931 119 T HN 0.386 nan 8.240 nan 0.000 0.531 120 D N 1.941 122.065 120.400 -0.460 0.000 2.453 120 D HA 0.173 4.813 4.640 -0.000 0.000 0.223 120 D C 0.309 176.500 176.300 -0.182 0.000 1.183 120 D CA -0.773 53.071 54.000 -0.259 0.000 0.933 120 D CB -0.182 40.539 40.800 -0.132 0.000 1.038 120 D HN 0.448 nan 8.370 nan 0.000 0.513 121 F N 1.056 121.026 119.950 0.033 0.000 2.451 121 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 121 F C 2.091 177.995 175.800 0.173 0.000 1.101 121 F CA 0.212 58.280 58.000 0.114 0.000 1.436 121 F CB -0.029 38.969 39.000 -0.003 0.000 1.074 121 F HN 0.288 nan 8.300 nan 0.000 0.553 122 D N 0.854 121.391 120.400 0.228 0.000 2.097 122 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 122 D C 1.871 178.245 176.300 0.123 0.000 0.989 122 D CA 1.520 55.609 54.000 0.148 0.000 0.827 122 D CB 0.096 40.943 40.800 0.079 0.000 0.966 122 D HN 0.043 nan 8.370 nan 0.000 0.456 123 K N -0.988 119.469 120.400 0.096 0.000 2.284 123 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 123 K C 0.019 176.655 176.600 0.060 0.000 1.048 123 K CA -0.240 56.081 56.287 0.056 0.000 0.987 123 K CB -0.147 32.367 32.500 0.022 0.000 0.800 123 K HN 0.216 nan 8.250 nan 0.000 0.486 124 W N 1.013 122.278 121.300 -0.057 0.000 2.223 124 W HA 0.082 4.742 4.660 -0.000 0.000 0.334 124 W C 0.499 177.010 176.519 -0.013 0.000 1.334 124 W CA 0.219 57.526 57.345 -0.065 0.000 1.246 124 W CB 0.615 30.019 29.460 -0.094 0.000 1.184 124 W HN -0.086 nan 8.180 nan 0.000 0.563 125 V N 0.787 119.933 119.914 -1.280 0.000 4.060 125 V HA 0.169 4.289 4.120 -0.000 0.000 0.170 125 V C 0.281 175.408 176.094 -1.612 0.000 1.358 125 V CA 0.257 61.663 62.300 -1.490 0.000 1.213 125 V CB -1.197 30.261 31.823 -0.608 0.000 1.269 125 V HN 0.513 nan 8.190 nan 0.000 0.591 126 D N 0.031 119.912 120.400 -0.866 0.000 8.503 126 D HA -0.010 4.630 4.640 -0.000 0.000 0.291 126 D C 1.124 177.240 176.300 -0.306 0.000 2.442 126 D CA 2.739 56.478 54.000 -0.435 0.000 1.886 126 D CB -0.367 40.293 40.800 -0.233 0.000 0.994 126 D HN 1.841 nan 8.370 nan 0.000 0.906 127 A N 0.181 122.909 122.820 -0.153 0.000 3.275 127 A HA -0.291 4.029 4.320 -0.000 0.000 0.241 127 A C 0.987 178.511 177.584 -0.101 0.000 0.607 127 A CA 2.156 54.124 52.037 -0.114 0.000 1.181 127 A CB -1.258 17.686 19.000 -0.094 0.000 1.304 127 A HN 0.557 nan 8.150 nan 0.000 0.682 128 D N -0.674 119.639 120.400 -0.145 0.000 2.891 128 D HA 0.456 5.096 4.640 -0.000 0.000 0.332 128 D C 0.988 177.213 176.300 -0.126 0.000 1.369 128 D CA 0.291 54.222 54.000 -0.115 0.000 0.827 128 D CB 0.320 41.055 40.800 -0.109 0.000 1.141 128 D HN 0.613 nan 8.370 nan 0.000 0.464 129 E N 0.305 120.431 120.200 -0.123 0.000 2.002 129 E HA -0.205 4.145 4.350 -0.000 0.000 0.213 129 E C 1.068 177.618 176.600 -0.083 0.000 1.024 129 E CA 1.396 57.721 56.400 -0.125 0.000 0.876 129 E CB -0.001 29.632 29.700 -0.110 0.000 0.799 129 E HN 0.046 nan 8.360 nan 0.000 0.497 130 Q N 0.583 120.351 119.800 -0.052 0.000 2.282 130 Q HA 0.059 4.399 4.340 -0.000 0.000 0.205 130 Q C -0.606 175.375 176.000 -0.031 0.000 0.915 130 Q CA 0.337 56.121 55.803 -0.032 0.000 0.949 130 Q CB 0.426 29.154 28.738 -0.017 0.000 1.035 130 Q HN 0.227 nan 8.270 nan 0.000 0.484 131 D N 0.039 120.413 120.400 -0.042 0.000 2.643 131 D HA 0.053 4.693 4.640 -0.000 0.000 0.244 131 D C -0.423 175.853 176.300 -0.039 0.000 1.257 131 D CA 0.102 54.080 54.000 -0.036 0.000 0.831 131 D CB 0.441 41.219 40.800 -0.037 0.000 1.043 131 D HN 0.191 nan 8.370 nan 0.000 0.488 132 E N 1.047 121.224 120.200 -0.038 0.000 3.626 132 E HA 0.160 4.510 4.350 -0.000 0.000 0.245 132 E C -0.634 175.952 176.600 -0.024 0.000 1.236 132 E CA -0.208 56.172 56.400 -0.034 0.000 1.072 132 E CB 0.857 30.531 29.700 -0.045 0.000 1.309 132 E HN -0.052 nan 8.360 nan 0.000 0.400 133 V N 0.473 120.376 119.914 -0.018 0.000 2.647 133 V HA 0.462 4.582 4.120 -0.000 0.000 0.305 133 V C -0.234 175.854 176.094 -0.010 0.000 1.162 133 V CA -0.598 61.694 62.300 -0.013 0.000 1.248 133 V CB -0.142 31.674 31.823 -0.012 0.000 1.508 133 V HN 0.335 nan 8.190 nan 0.000 0.647 134 E N 1.339 121.533 120.200 -0.010 0.000 2.390 134 E HA 0.953 5.303 4.350 -0.000 0.000 0.242 134 E C -0.478 176.118 176.600 -0.007 0.000 0.907 134 E CA -0.490 55.905 56.400 -0.008 0.000 0.884 134 E CB 1.910 31.605 29.700 -0.008 0.000 1.788 134 E HN 0.674 nan 8.360 nan 0.000 0.427 135 A N 0.000 122.817 122.820 -0.005 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 135 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486