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 1mk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSGIYQIKN TLNNKVYVGS AKDFEKRWKR HFKDLEKGCH SSIKLQRSFN DATA SEQUENCE KHGNVFECSI LEEIPYEKDL IIERANFWIK ELNSKINGYN IADATFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.137 0.000 1.302 2 K N 0.717 121.047 120.400 -0.116 0.000 2.426 2 K HA 0.804 5.124 4.320 -0.000 0.000 0.254 2 K C -0.961 175.405 176.600 -0.390 0.000 0.936 2 K CA -0.578 55.668 56.287 -0.068 0.000 0.801 2 K CB 2.156 34.740 32.500 0.140 0.000 1.139 2 K HN 0.704 nan 8.250 nan 0.000 0.424 3 S N 1.289 116.782 115.700 -0.344 0.000 2.689 3 S HA 0.958 5.427 4.470 -0.000 0.000 0.306 3 S C 0.274 174.670 174.600 -0.340 0.000 1.104 3 S CA -0.117 57.748 58.200 -0.560 0.000 0.973 3 S CB 1.743 64.838 63.200 -0.176 0.000 1.121 3 S HN 1.191 nan 8.310 nan 0.000 0.523 4 G N 0.005 108.688 108.800 -0.194 0.000 2.302 4 G HA2 0.218 4.177 3.960 -0.000 0.000 0.264 4 G HA3 0.218 4.177 3.960 -0.000 0.000 0.264 4 G C -1.825 173.370 174.900 0.492 0.000 1.335 4 G CA -0.619 44.668 45.100 0.312 0.000 0.982 4 G HN 0.748 nan 8.290 nan 0.000 0.473 5 I N 1.410 122.304 120.570 0.540 0.000 2.437 5 I HA 0.653 4.823 4.170 -0.000 0.000 0.298 5 I C 0.046 176.403 176.117 0.400 0.000 0.984 5 I CA -0.845 60.679 61.300 0.373 0.000 1.214 5 I CB 0.552 38.704 38.000 0.252 0.000 1.365 5 I HN 0.752 nan 8.210 nan 0.000 0.469 6 Y N 2.979 123.497 120.300 0.364 0.000 2.669 6 Y HA 0.755 5.305 4.550 -0.000 0.000 0.335 6 Y C -0.844 175.157 175.900 0.168 0.000 1.116 6 Y CA -1.309 56.955 58.100 0.274 0.000 1.081 6 Y CB 1.174 40.023 38.460 0.648 0.000 1.297 6 Y HN 0.618 nan 8.280 nan 0.000 0.484 7 Q N 1.305 121.288 119.800 0.305 0.000 2.397 7 Q HA 0.744 5.084 4.340 -0.000 0.000 0.275 7 Q C -1.863 174.266 176.000 0.215 0.000 1.090 7 Q CA -0.936 54.976 55.803 0.182 0.000 0.809 7 Q CB 3.032 31.783 28.738 0.022 0.000 1.362 7 Q HN 0.810 nan 8.270 nan 0.000 0.431 8 I N 2.132 122.841 120.570 0.231 0.000 2.382 8 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 8 I C -0.722 175.548 176.117 0.255 0.000 1.007 8 I CA -0.663 60.704 61.300 0.113 0.000 1.142 8 I CB 1.695 39.661 38.000 -0.056 0.000 1.289 8 I HN 0.607 nan 8.210 nan 0.000 0.453 9 K N 5.766 126.311 120.400 0.243 0.000 2.206 9 K HA 0.285 4.604 4.320 -0.000 0.000 0.264 9 K C -0.285 176.495 176.600 0.299 0.000 0.967 9 K CA -0.685 55.767 56.287 0.276 0.000 0.844 9 K CB 1.184 33.755 32.500 0.119 0.000 1.099 9 K HN 0.450 nan 8.250 nan 0.000 0.441 10 N N 2.623 121.498 118.700 0.291 0.000 2.420 10 N HA -0.036 4.704 4.740 -0.000 0.000 0.262 10 N C 0.521 175.950 175.510 -0.135 0.000 1.144 10 N CA 0.219 53.186 53.050 -0.139 0.000 0.952 10 N CB 1.347 39.843 38.487 0.015 0.000 1.081 10 N HN 0.757 nan 8.380 nan 0.000 0.480 11 T N 1.355 115.774 114.554 -0.224 0.000 3.113 11 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 11 T C 1.789 176.391 174.700 -0.162 0.000 1.143 11 T CA 0.584 62.593 62.100 -0.152 0.000 1.090 11 T CB -0.046 68.734 68.868 -0.146 0.000 0.922 11 T HN 0.482 nan 8.240 nan 0.000 0.521 12 L N 0.958 122.047 121.223 -0.224 0.000 2.307 12 L HA 0.248 4.588 4.340 -0.000 0.000 0.211 12 L C 1.854 178.642 176.870 -0.135 0.000 1.099 12 L CA 0.897 55.608 54.840 -0.214 0.000 0.816 12 L CB -0.295 41.548 42.059 -0.361 0.000 0.952 12 L HN 0.447 nan 8.230 nan 0.000 0.455 13 N N -3.472 115.170 118.700 -0.096 0.000 2.082 13 N HA -0.002 4.737 4.740 -0.000 0.000 0.228 13 N C 0.290 175.788 175.510 -0.020 0.000 1.341 13 N CA -0.230 52.793 53.050 -0.045 0.000 0.873 13 N CB 0.002 38.477 38.487 -0.020 0.000 1.137 13 N HN -0.080 nan 8.380 nan 0.000 0.505 14 N N -0.232 118.462 118.700 -0.011 0.000 2.828 14 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 14 N C -0.939 174.592 175.510 0.035 0.000 1.044 14 N CA 0.852 53.908 53.050 0.011 0.000 0.851 14 N CB -1.017 37.468 38.487 -0.004 0.000 1.136 14 N HN 0.575 nan 8.380 nan 0.000 0.572 15 K N 0.882 121.310 120.400 0.048 0.000 2.295 15 K HA 0.406 4.726 4.320 -0.000 0.000 0.270 15 K C 0.648 177.343 176.600 0.158 0.000 1.011 15 K CA -0.192 56.085 56.287 -0.017 0.000 0.953 15 K CB 1.326 33.677 32.500 -0.249 0.000 0.956 15 K HN 0.116 nan 8.250 nan 0.000 0.477 16 V N -0.189 119.788 119.914 0.104 0.000 3.074 16 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 16 V C -1.565 174.736 176.094 0.346 0.000 1.117 16 V CA -1.018 61.444 62.300 0.269 0.000 1.014 16 V CB 1.524 33.434 31.823 0.145 0.000 1.057 16 V HN 0.754 nan 8.190 nan 0.000 0.438 17 Y N 1.628 122.075 120.300 0.246 0.000 2.331 17 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 17 Y C -0.756 175.187 175.900 0.071 0.000 0.960 17 Y CA -0.759 57.444 58.100 0.172 0.000 1.130 17 Y CB 1.895 40.410 38.460 0.092 0.000 1.164 17 Y HN 0.686 nan 8.280 nan 0.000 0.458 18 V N 6.406 126.094 119.914 -0.378 0.000 2.427 18 V HA 0.857 4.977 4.120 -0.000 0.000 0.286 18 V C 0.277 176.022 176.094 -0.581 0.000 1.034 18 V CA 0.124 62.223 62.300 -0.334 0.000 0.893 18 V CB 1.000 32.734 31.823 -0.150 0.000 0.982 18 V HN 0.995 nan 8.190 nan 0.000 0.452 19 G N 2.775 111.132 108.800 -0.738 0.000 2.788 19 G HA2 0.756 4.716 3.960 -0.000 0.000 0.293 19 G HA3 0.756 4.716 3.960 -0.000 0.000 0.293 19 G C -0.963 173.576 174.900 -0.602 0.000 1.392 19 G CA -0.194 44.528 45.100 -0.631 0.000 0.810 19 G HN 0.881 nan 8.290 nan 0.000 0.508 20 S N -1.653 114.067 115.700 0.033 0.000 2.568 20 S HA 0.913 5.383 4.470 -0.000 0.000 0.293 20 S C -0.470 174.449 174.600 0.531 0.000 1.089 20 S CA -0.130 58.266 58.200 0.325 0.000 0.945 20 S CB 1.999 65.395 63.200 0.326 0.000 1.077 20 S HN 2.159 nan 8.310 nan 0.000 0.485 21 A N 1.157 124.184 122.820 0.344 0.000 2.549 21 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 21 A C 0.274 177.516 177.584 -0.571 0.000 1.061 21 A CA -0.756 51.213 52.037 -0.113 0.000 0.690 21 A CB 1.701 20.578 19.000 -0.204 0.000 1.287 21 A HN 0.801 nan 8.150 nan 0.000 0.402 22 K N 0.450 120.266 120.400 -0.974 0.000 2.167 22 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 22 K C -0.234 176.017 176.600 -0.581 0.000 1.052 22 K CA 2.049 57.763 56.287 -0.956 0.000 0.956 22 K CB 0.126 32.078 32.500 -0.914 0.000 0.735 22 K HN 0.728 nan 8.250 nan 0.000 0.451 23 D N -1.288 118.774 120.400 -0.564 0.000 2.736 23 D HA 0.185 4.824 4.640 -0.000 0.000 0.243 23 D C 0.058 176.018 176.300 -0.567 0.000 1.304 23 D CA -0.505 53.200 54.000 -0.491 0.000 0.934 23 D CB 0.434 41.042 40.800 -0.320 0.000 1.382 23 D HN -0.130 nan 8.370 nan 0.000 0.571 24 F N 1.972 121.603 119.950 -0.531 0.000 2.043 24 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 24 F C 2.310 177.300 175.800 -1.351 0.000 1.121 24 F CA 1.135 58.478 58.000 -1.094 0.000 1.199 24 F CB -0.630 37.675 39.000 -1.159 0.000 0.968 24 F HN 0.465 nan 8.300 nan 0.000 0.478 25 E N 0.514 120.360 120.200 -0.590 0.000 2.070 25 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 25 E C 2.043 178.553 176.600 -0.151 0.000 1.004 25 E CA 1.733 57.978 56.400 -0.259 0.000 0.805 25 E CB -0.201 29.454 29.700 -0.074 0.000 0.744 25 E HN 0.295 nan 8.360 nan 0.000 0.451 26 K N -0.621 119.657 120.400 -0.203 0.000 2.103 26 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 26 K C 2.262 178.759 176.600 -0.171 0.000 1.052 26 K CA 1.078 57.276 56.287 -0.147 0.000 0.945 26 K CB -0.082 32.321 32.500 -0.162 0.000 0.722 26 K HN -0.088 nan 8.250 nan 0.000 0.443 27 R N 0.551 120.877 120.500 -0.291 0.000 2.081 27 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 27 R C 1.699 177.937 176.300 -0.104 0.000 1.131 27 R CA 1.505 57.441 56.100 -0.273 0.000 0.960 27 R CB -0.374 29.725 30.300 -0.334 0.000 0.856 27 R HN 0.266 nan 8.270 nan 0.000 0.436 28 W N 1.126 122.357 121.300 -0.114 0.000 2.363 28 W HA -0.033 4.627 4.660 -0.000 0.000 0.296 28 W C 1.750 178.273 176.519 0.007 0.000 1.212 28 W CA 0.795 58.105 57.345 -0.057 0.000 1.260 28 W CB -0.710 28.758 29.460 0.013 0.000 1.131 28 W HN 0.212 nan 8.180 nan 0.000 0.530 29 K N 0.121 120.676 120.400 0.258 0.000 2.057 29 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 29 K C 2.112 178.770 176.600 0.096 0.000 1.049 29 K CA 1.546 57.962 56.287 0.215 0.000 0.931 29 K CB -0.358 32.214 32.500 0.119 0.000 0.714 29 K HN 0.003 nan 8.250 nan 0.000 0.440 30 R N 0.393 120.876 120.500 -0.028 0.000 2.096 30 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 30 R C 2.176 178.377 176.300 -0.165 0.000 1.127 30 R CA 1.303 57.331 56.100 -0.121 0.000 0.968 30 R CB -0.109 30.066 30.300 -0.209 0.000 0.861 30 R HN 0.302 nan 8.270 nan 0.000 0.440 31 H N -0.564 118.387 119.070 -0.198 0.000 2.319 31 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 31 H C 1.824 176.880 175.328 -0.453 0.000 1.092 31 H CA 1.956 57.795 56.048 -0.349 0.000 1.302 31 H CB -0.256 29.133 29.762 -0.622 0.000 1.373 31 H HN 0.227 nan 8.280 nan 0.000 0.497 32 F N 1.060 121.000 119.950 -0.016 0.000 2.259 32 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 32 F C 2.481 178.187 175.800 -0.158 0.000 1.088 32 F CA 0.615 58.520 58.000 -0.157 0.000 1.358 32 F CB -0.179 38.806 39.000 -0.024 0.000 1.040 32 F HN -0.001 nan 8.300 nan 0.000 0.505 33 K N 0.100 120.536 120.400 0.061 0.000 2.057 33 K HA -0.152 4.167 4.320 -0.000 0.000 0.206 33 K C 1.562 178.135 176.600 -0.045 0.000 1.050 33 K CA 1.568 57.865 56.287 0.018 0.000 0.935 33 K CB -0.269 32.235 32.500 0.007 0.000 0.715 33 K HN 0.127 nan 8.250 nan 0.000 0.439 34 D N 1.059 121.412 120.400 -0.079 0.000 2.117 34 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 34 D C 1.902 178.134 176.300 -0.114 0.000 0.982 34 D CA 0.913 54.863 54.000 -0.084 0.000 0.828 34 D CB -0.165 40.579 40.800 -0.093 0.000 0.967 34 D HN 0.076 nan 8.370 nan 0.000 0.464 35 L N 0.711 121.771 121.223 -0.273 0.000 2.083 35 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 35 L C 2.247 178.850 176.870 -0.444 0.000 1.083 35 L CA 1.145 55.629 54.840 -0.594 0.000 0.752 35 L CB -0.297 40.897 42.059 -1.441 0.000 0.899 35 L HN 0.036 nan 8.230 nan 0.000 0.433 36 E N 0.022 120.065 120.200 -0.262 0.000 2.150 36 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 36 E C 1.934 178.570 176.600 0.060 0.000 0.985 36 E CA 0.831 57.273 56.400 0.070 0.000 0.814 36 E CB 0.066 29.839 29.700 0.123 0.000 0.752 36 E HN 0.412 nan 8.360 nan 0.000 0.466 37 K N -0.441 119.961 120.400 0.003 0.000 2.486 37 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 37 K C 1.014 177.624 176.600 0.017 0.000 1.033 37 K CA 0.501 56.795 56.287 0.012 0.000 1.004 37 K CB 0.412 32.907 32.500 -0.008 0.000 0.798 37 K HN 0.234 nan 8.250 nan 0.000 0.495 38 G N 1.621 110.430 108.800 0.015 0.000 2.153 38 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 38 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 38 G C 0.517 175.432 174.900 0.025 0.000 0.994 38 G CA 0.440 45.561 45.100 0.034 0.000 0.698 38 G HN 0.458 nan 8.290 nan 0.000 0.521 39 C N -1.229 118.076 119.300 0.008 0.000 2.849 39 C HA 0.575 5.035 4.460 -0.000 0.000 0.271 39 C C 0.784 175.769 174.990 -0.010 0.000 1.519 39 C CA -1.337 57.682 59.018 0.001 0.000 1.783 39 C CB -1.210 26.520 27.740 -0.018 0.000 2.869 39 C HN 0.560 nan 8.230 nan 0.000 0.527 40 H N 2.396 121.417 119.070 -0.081 0.000 2.871 40 H HA 0.076 4.632 4.556 -0.000 0.000 0.355 40 H C 1.414 176.717 175.328 -0.042 0.000 1.092 40 H CA 1.728 57.719 56.048 -0.096 0.000 1.420 40 H CB 1.494 31.156 29.762 -0.166 0.000 1.400 40 H HN 0.552 nan 8.280 nan 0.000 0.604 41 S N 2.134 117.645 115.700 -0.316 0.000 2.419 41 S HA -0.119 4.350 4.470 -0.000 0.000 0.233 41 S C 1.115 175.812 174.600 0.163 0.000 1.016 41 S CA 0.602 58.767 58.200 -0.058 0.000 0.974 41 S CB 0.051 63.187 63.200 -0.106 0.000 0.786 41 S HN 0.420 nan 8.310 nan 0.000 0.492 42 S N 0.433 116.385 115.700 0.420 0.000 2.448 42 S HA 0.448 4.918 4.470 -0.000 0.000 0.320 42 S C 0.578 175.298 174.600 0.199 0.000 1.071 42 S CA -0.903 57.485 58.200 0.314 0.000 1.113 42 S CB 0.496 63.909 63.200 0.354 0.000 0.972 42 S HN 0.454 nan 8.310 nan 0.000 0.465 43 I N 5.319 125.982 120.570 0.155 0.000 2.454 43 I HA -0.149 4.020 4.170 -0.000 0.000 0.254 43 I C 1.924 178.117 176.117 0.127 0.000 1.156 43 I CA 1.364 62.735 61.300 0.118 0.000 1.433 43 I CB -0.026 38.034 38.000 0.100 0.000 1.082 43 I HN 0.691 nan 8.210 nan 0.000 0.432 44 K N 0.127 120.634 120.400 0.178 0.000 2.057 44 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 44 K C 2.008 178.763 176.600 0.259 0.000 1.050 44 K CA 1.215 57.660 56.287 0.263 0.000 0.935 44 K CB -0.260 32.444 32.500 0.339 0.000 0.715 44 K HN 0.240 nan 8.250 nan 0.000 0.439 45 L N 1.681 122.942 121.223 0.063 0.000 2.093 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 45 L C 2.463 179.187 176.870 -0.242 0.000 1.085 45 L CA 1.681 56.287 54.840 -0.390 0.000 0.755 45 L CB -0.427 41.185 42.059 -0.745 0.000 0.904 45 L HN 0.083 nan 8.230 nan 0.000 0.435 46 Q N -0.225 119.498 119.800 -0.128 0.000 2.084 46 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 46 Q C 2.366 178.423 176.000 0.095 0.000 0.978 46 Q CA 1.855 57.650 55.803 -0.014 0.000 0.844 46 Q CB -0.113 28.647 28.738 0.036 0.000 0.898 46 Q HN 0.423 nan 8.270 nan 0.000 0.426 47 R N -0.800 119.756 120.500 0.094 0.000 2.081 47 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 47 R C 2.586 178.949 176.300 0.104 0.000 1.131 47 R CA 1.380 57.540 56.100 0.099 0.000 0.960 47 R CB -0.568 29.797 30.300 0.109 0.000 0.856 47 R HN 0.235 nan 8.270 nan 0.000 0.436 48 S N 0.215 116.015 115.700 0.166 0.000 2.368 48 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 48 S C 1.683 176.423 174.600 0.232 0.000 1.030 48 S CA 1.085 59.428 58.200 0.239 0.000 0.999 48 S CB -0.245 63.167 63.200 0.355 0.000 0.844 48 S HN 0.355 nan 8.310 nan 0.000 0.459 49 F N 2.753 122.775 119.950 0.120 0.000 2.171 49 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 49 F C 1.933 177.764 175.800 0.052 0.000 1.090 49 F CA 1.531 59.620 58.000 0.149 0.000 1.293 49 F CB -0.397 38.630 39.000 0.045 0.000 1.013 49 F HN 0.242 nan 8.300 nan 0.000 0.486 50 N N 0.617 119.403 118.700 0.143 0.000 2.309 50 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 50 N C 1.547 176.978 175.510 -0.131 0.000 1.018 50 N CA 1.217 54.283 53.050 0.028 0.000 0.876 50 N CB -0.257 38.268 38.487 0.064 0.000 0.972 50 N HN 0.408 nan 8.380 nan 0.000 0.434 51 K N -0.758 119.503 120.400 -0.233 0.000 2.262 51 K HA 0.082 4.402 4.320 -0.000 0.000 0.200 51 K C 0.663 176.909 176.600 -0.591 0.000 1.049 51 K CA 0.700 56.715 56.287 -0.453 0.000 0.979 51 K CB 0.273 32.377 32.500 -0.659 0.000 0.773 51 K HN 0.342 nan 8.250 nan 0.000 0.474 52 H N -1.321 117.667 119.070 -0.137 0.000 3.457 52 H HA 0.207 4.762 4.556 -0.000 0.000 0.255 52 H C 1.065 176.212 175.328 -0.301 0.000 1.082 52 H CA 0.623 56.560 56.048 -0.186 0.000 1.189 52 H CB 1.050 30.708 29.762 -0.175 0.000 1.511 52 H HN 0.279 nan 8.280 nan 0.000 0.527 53 G N 1.977 110.498 108.800 -0.465 0.000 2.593 53 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 53 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 53 G C -0.031 174.628 174.900 -0.402 0.000 1.312 53 G CA -0.124 44.455 45.100 -0.867 0.000 0.896 53 G HN 0.486 nan 8.290 nan 0.000 0.574 54 N N 0.425 119.041 118.700 -0.141 0.000 2.739 54 N HA 0.312 5.052 4.740 -0.000 0.000 0.266 54 N C 1.225 176.730 175.510 -0.008 0.000 1.168 54 N CA 0.207 53.345 53.050 0.147 0.000 1.055 54 N CB 0.041 38.471 38.487 -0.095 0.000 1.393 54 N HN 1.062 nan 8.380 nan 0.000 0.514 55 V N 0.165 120.003 119.914 -0.127 0.000 3.099 55 V HA 0.407 4.527 4.120 -0.000 0.000 0.356 55 V C -0.332 175.501 176.094 -0.434 0.000 1.364 55 V CA -0.472 61.637 62.300 -0.318 0.000 1.229 55 V CB -1.330 30.242 31.823 -0.418 0.000 1.227 55 V HN 0.197 nan 8.190 nan 0.000 0.493 56 F N 0.405 120.340 119.950 -0.025 0.000 2.440 56 F HA 0.703 5.229 4.527 -0.000 0.000 0.328 56 F C 0.685 176.460 175.800 -0.041 0.000 1.070 56 F CA -0.826 57.184 58.000 0.016 0.000 1.011 56 F CB 1.166 40.257 39.000 0.151 0.000 1.226 56 F HN 0.030 nan 8.300 nan 0.000 0.491 57 E N 0.696 120.980 120.200 0.140 0.000 2.224 57 E HA 0.416 4.765 4.350 -0.000 0.000 0.265 57 E C -1.588 174.949 176.600 -0.105 0.000 0.878 57 E CA -0.641 55.751 56.400 -0.013 0.000 0.759 57 E CB 1.727 31.404 29.700 -0.038 0.000 1.164 57 E HN 0.533 nan 8.360 nan 0.000 0.414 58 C N 2.656 121.755 119.300 -0.334 0.000 2.319 58 C HA 0.655 5.115 4.460 -0.000 0.000 0.335 58 C C 0.213 174.795 174.990 -0.681 0.000 1.274 58 C CA -0.545 58.007 59.018 -0.776 0.000 1.806 58 C CB -0.132 26.531 27.740 -1.796 0.000 2.329 58 C HN 0.733 nan 8.230 nan 0.000 0.524 59 S N 2.462 117.924 115.700 -0.397 0.000 2.588 59 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 59 S C -1.070 173.531 174.600 0.002 0.000 1.130 59 S CA -0.701 57.409 58.200 -0.150 0.000 0.855 59 S CB 0.707 63.844 63.200 -0.105 0.000 1.116 59 S HN 0.571 nan 8.310 nan 0.000 0.472 60 I N 2.250 122.786 120.570 -0.057 0.000 2.395 60 I HA 0.216 4.385 4.170 -0.000 0.000 0.289 60 I C 0.716 176.738 176.117 -0.159 0.000 1.023 60 I CA -0.583 60.586 61.300 -0.218 0.000 1.350 60 I CB 0.850 38.601 38.000 -0.415 0.000 1.409 60 I HN 0.658 nan 8.210 nan 0.000 0.507 61 L N 4.520 125.637 121.223 -0.177 0.000 2.221 61 L HA 0.254 4.594 4.340 -0.000 0.000 0.202 61 L C 0.389 177.149 176.870 -0.183 0.000 1.074 61 L CA 0.773 55.380 54.840 -0.389 0.000 0.795 61 L CB 0.099 41.654 42.059 -0.840 0.000 0.960 61 L HN 0.600 nan 8.230 nan 0.000 0.458 62 E N 0.058 120.271 120.200 0.022 0.000 2.307 62 E HA 0.127 4.476 4.350 -0.000 0.000 0.280 62 E C -1.234 175.545 176.600 0.298 0.000 0.900 62 E CA -0.221 56.291 56.400 0.187 0.000 0.790 62 E CB 2.292 32.178 29.700 0.310 0.000 1.261 62 E HN 0.019 nan 8.360 nan 0.000 0.405 63 E N 5.587 125.946 120.200 0.266 0.000 2.089 63 E HA 0.384 4.734 4.350 -0.000 0.000 0.284 63 E C -0.630 176.107 176.600 0.228 0.000 1.023 63 E CA -0.262 56.338 56.400 0.334 0.000 0.819 63 E CB 0.466 30.331 29.700 0.275 0.000 1.076 63 E HN 0.477 nan 8.360 nan 0.000 0.396 64 I N 0.714 121.415 120.570 0.218 0.000 3.102 64 I HA 0.582 4.752 4.170 -0.000 0.000 0.310 64 I C -2.779 173.419 176.117 0.134 0.000 1.246 64 I CA -3.333 58.059 61.300 0.153 0.000 0.979 64 I CB 2.044 40.134 38.000 0.150 0.000 1.267 64 I HN 0.250 nan 8.210 nan 0.000 0.451 65 P HA -0.002 nan 4.420 nan 0.000 0.266 65 P C -1.299 176.096 177.300 0.158 0.000 1.195 65 P CA 0.417 63.582 63.100 0.108 0.000 0.768 65 P CB 0.066 31.807 31.700 0.069 0.000 0.838 66 Y N 3.301 123.639 120.300 0.063 0.000 2.570 66 Y HA 0.095 4.645 4.550 -0.000 0.000 0.336 66 Y C 0.056 176.094 175.900 0.229 0.000 1.284 66 Y CA 0.090 58.282 58.100 0.153 0.000 1.761 66 Y CB -0.199 38.312 38.460 0.084 0.000 1.724 66 Y HN 0.238 nan 8.280 nan 0.000 0.455 67 E N 3.987 124.159 120.200 -0.046 0.000 2.199 67 E HA 0.108 4.458 4.350 -0.000 0.000 0.265 67 E C 0.498 176.709 176.600 -0.647 0.000 0.882 67 E CA -0.534 55.742 56.400 -0.206 0.000 0.759 67 E CB 2.069 31.702 29.700 -0.112 0.000 1.148 67 E HN 0.561 nan 8.360 nan 0.000 0.412 68 K N 2.683 122.329 120.400 -1.258 0.000 2.032 68 K HA -0.271 4.049 4.320 -0.000 0.000 0.218 68 K C 0.971 177.126 176.600 -0.742 0.000 1.054 68 K CA 2.164 57.435 56.287 -1.694 0.000 0.941 68 K CB 0.136 31.908 32.500 -1.213 0.000 0.720 68 K HN 0.405 nan 8.250 nan 0.000 0.449 69 D N 0.473 120.612 120.400 -0.434 0.000 2.106 69 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 69 D C 2.083 178.265 176.300 -0.196 0.000 0.997 69 D CA 1.659 55.509 54.000 -0.250 0.000 0.834 69 D CB -0.240 40.458 40.800 -0.170 0.000 0.956 69 D HN 0.283 nan 8.370 nan 0.000 0.448 70 L N 0.680 121.795 121.223 -0.179 0.000 2.017 70 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 70 L C 2.626 179.453 176.870 -0.072 0.000 1.073 70 L CA 0.612 55.392 54.840 -0.100 0.000 0.745 70 L CB -0.366 41.655 42.059 -0.063 0.000 0.894 70 L HN 0.067 nan 8.230 nan 0.000 0.432 71 I N 0.225 120.721 120.570 -0.123 0.000 2.163 71 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 71 I C 2.587 178.713 176.117 0.015 0.000 1.085 71 I CA 1.872 63.158 61.300 -0.023 0.000 1.347 71 I CB -0.717 37.268 38.000 -0.024 0.000 1.044 71 I HN 0.232 nan 8.210 nan 0.000 0.408 72 I N 0.474 121.005 120.570 -0.064 0.000 2.179 72 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 72 I C 2.617 178.742 176.117 0.013 0.000 1.088 72 I CA 1.469 62.763 61.300 -0.010 0.000 1.357 72 I CB -0.394 37.573 38.000 -0.054 0.000 1.051 72 I HN 0.320 nan 8.210 nan 0.000 0.409 73 E N 0.922 121.114 120.200 -0.013 0.000 2.051 73 E HA -0.232 4.117 4.350 -0.000 0.000 0.192 73 E C 2.374 179.008 176.600 0.056 0.000 0.991 73 E CA 1.092 57.495 56.400 0.006 0.000 0.799 73 E CB 0.146 29.829 29.700 -0.029 0.000 0.748 73 E HN 0.249 nan 8.360 nan 0.000 0.449 74 R N 0.055 120.600 120.500 0.075 0.000 2.115 74 R HA 0.007 4.346 4.340 -0.000 0.000 0.226 74 R C 2.158 178.634 176.300 0.293 0.000 1.100 74 R CA 1.044 57.241 56.100 0.162 0.000 0.980 74 R CB -0.887 29.525 30.300 0.187 0.000 0.875 74 R HN 0.253 nan 8.270 nan 0.000 0.445 75 A N 1.817 124.769 122.820 0.220 0.000 1.902 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 75 A C 1.877 179.556 177.584 0.158 0.000 1.181 75 A CA 1.428 53.590 52.037 0.208 0.000 0.623 75 A CB -0.401 18.674 19.000 0.125 0.000 0.818 75 A HN 0.241 nan 8.150 nan 0.000 0.443 76 N N -1.053 117.709 118.700 0.103 0.000 2.244 76 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 76 N C 1.408 176.935 175.510 0.029 0.000 1.016 76 N CA 1.337 54.418 53.050 0.052 0.000 0.866 76 N CB -0.541 37.966 38.487 0.033 0.000 0.980 76 N HN 0.552 nan 8.380 nan 0.000 0.430 77 F N 0.156 120.051 119.950 -0.092 0.000 2.069 77 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 77 F C 1.914 177.558 175.800 -0.260 0.000 1.113 77 F CA 1.479 59.338 58.000 -0.234 0.000 1.214 77 F CB -0.607 38.158 39.000 -0.392 0.000 0.978 77 F HN 0.011 nan 8.300 nan 0.000 0.474 78 W N 0.488 121.752 121.300 -0.060 0.000 2.402 78 W HA -0.079 4.581 4.660 -0.000 0.000 0.286 78 W C 2.392 178.801 176.519 -0.184 0.000 1.221 78 W CA 0.942 58.194 57.345 -0.155 0.000 1.257 78 W CB -0.378 29.102 29.460 0.035 0.000 1.120 78 W HN 0.015 nan 8.180 nan 0.000 0.551 79 I N 0.416 121.022 120.570 0.060 0.000 2.226 79 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 79 I C 2.478 178.554 176.117 -0.070 0.000 1.100 79 I CA 1.479 62.772 61.300 -0.011 0.000 1.374 79 I CB -0.479 37.504 38.000 -0.028 0.000 1.057 79 I HN -0.046 nan 8.210 nan 0.000 0.413 80 K N 0.811 121.125 120.400 -0.143 0.000 2.076 80 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 80 K C 2.088 178.551 176.600 -0.229 0.000 1.051 80 K CA 1.341 57.525 56.287 -0.172 0.000 0.949 80 K CB 0.054 32.441 32.500 -0.188 0.000 0.726 80 K HN 0.022 nan 8.250 nan 0.000 0.443 81 E N 0.902 120.856 120.200 -0.410 0.000 2.085 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 81 E C 1.442 177.971 176.600 -0.119 0.000 0.994 81 E CA 1.393 57.550 56.400 -0.406 0.000 0.801 81 E CB -0.028 29.192 29.700 -0.799 0.000 0.743 81 E HN 0.369 nan 8.360 nan 0.000 0.453 82 L N 0.043 121.254 121.223 -0.021 0.000 2.628 82 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 82 L C 0.535 177.399 176.870 -0.011 0.000 1.137 82 L CA 0.063 54.923 54.840 0.032 0.000 0.909 82 L CB -0.461 41.654 42.059 0.094 0.000 1.137 82 L HN 0.166 nan 8.230 nan 0.000 0.470 83 N N 0.935 119.609 118.700 -0.043 0.000 2.714 83 N HA -0.225 4.515 4.740 -0.000 0.000 0.252 83 N C 1.108 176.594 175.510 -0.041 0.000 1.014 83 N CA 0.729 53.752 53.050 -0.045 0.000 0.735 83 N CB -0.664 37.798 38.487 -0.040 0.000 0.924 83 N HN 0.470 nan 8.380 nan 0.000 0.540 84 S N -2.025 113.653 115.700 -0.036 0.000 2.607 84 S HA 0.057 4.526 4.470 -0.000 0.000 0.224 84 S C 1.390 175.967 174.600 -0.038 0.000 0.969 84 S CA 0.699 58.876 58.200 -0.038 0.000 0.927 84 S CB 0.265 63.448 63.200 -0.029 0.000 0.772 84 S HN 0.523 nan 8.310 nan 0.000 0.533 85 K N 0.889 121.269 120.400 -0.033 0.000 2.161 85 K HA 0.387 4.706 4.320 -0.000 0.000 0.205 85 K C 1.837 178.425 176.600 -0.020 0.000 1.035 85 K CA 0.718 56.996 56.287 -0.015 0.000 0.970 85 K CB -0.224 32.270 32.500 -0.011 0.000 0.866 85 K HN 0.248 nan 8.250 nan 0.000 0.461 86 I N 1.400 121.954 120.570 -0.027 0.000 2.252 86 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 86 I C 1.330 177.421 176.117 -0.043 0.000 1.102 86 I CA 1.139 62.423 61.300 -0.026 0.000 1.385 86 I CB -0.053 37.933 38.000 -0.024 0.000 1.064 86 I HN 0.181 nan 8.210 nan 0.000 0.414 87 N N 0.333 118.997 118.700 -0.060 0.000 2.338 87 N HA 0.227 4.967 4.740 -0.000 0.000 0.251 87 N C -0.212 175.209 175.510 -0.148 0.000 1.199 87 N CA -0.019 52.979 53.050 -0.085 0.000 0.879 87 N CB 0.494 38.945 38.487 -0.060 0.000 1.159 87 N HN 0.252 nan 8.380 nan 0.000 0.514 88 G N -1.325 107.370 108.800 -0.175 0.000 3.021 88 G HA2 0.240 4.199 3.960 -0.000 0.000 0.290 88 G HA3 0.240 4.199 3.960 -0.000 0.000 0.290 88 G C -0.641 174.065 174.900 -0.323 0.000 1.291 88 G CA -0.429 44.499 45.100 -0.285 0.000 0.834 88 G HN 0.197 nan 8.290 nan 0.000 0.564 89 Y N -0.041 120.352 120.300 0.156 0.000 2.458 89 Y HA 0.264 4.813 4.550 -0.000 0.000 0.256 89 Y C 0.918 176.977 175.900 0.265 0.000 1.159 89 Y CA -0.549 57.684 58.100 0.221 0.000 1.261 89 Y CB 0.329 38.953 38.460 0.274 0.000 1.119 89 Y HN 0.198 nan 8.280 nan 0.000 0.524 90 N N 1.517 120.344 118.700 0.211 0.000 2.520 90 N HA 0.138 4.878 4.740 -0.000 0.000 0.273 90 N C 0.938 176.517 175.510 0.116 0.000 1.155 90 N CA -0.069 53.038 53.050 0.095 0.000 0.967 90 N CB 0.771 39.208 38.487 -0.084 0.000 1.092 90 N HN 0.297 nan 8.380 nan 0.000 0.457 91 I N -1.379 119.274 120.570 0.139 0.000 3.883 91 I HA 0.556 4.726 4.170 -0.000 0.000 0.326 91 I C 0.379 176.537 176.117 0.070 0.000 1.283 91 I CA -0.081 61.284 61.300 0.110 0.000 1.161 91 I CB 0.108 38.187 38.000 0.131 0.000 1.012 91 I HN 0.380 nan 8.210 nan 0.000 0.421 92 A N 0.171 123.023 122.820 0.052 0.000 2.483 92 A HA 0.433 4.753 4.320 -0.000 0.000 0.294 92 A C -1.462 176.133 177.584 0.018 0.000 1.077 92 A CA -0.730 51.327 52.037 0.034 0.000 0.633 92 A CB 0.378 19.404 19.000 0.043 0.000 1.318 92 A HN 0.088 nan 8.150 nan 0.000 0.455 93 D N 0.693 121.102 120.400 0.015 0.000 2.363 93 D HA 0.470 5.109 4.640 -0.000 0.000 0.240 93 D C 0.885 177.196 176.300 0.019 0.000 1.236 93 D CA 1.007 55.013 54.000 0.010 0.000 0.927 93 D CB 0.787 41.593 40.800 0.010 0.000 1.150 93 D HN 0.897 nan 8.370 nan 0.000 0.458 94 A N 0.412 123.245 122.820 0.021 0.000 2.483 94 A HA 0.349 4.668 4.320 -0.000 0.000 0.238 94 A C 0.536 178.160 177.584 0.066 0.000 1.070 94 A CA 0.309 52.371 52.037 0.041 0.000 0.770 94 A CB 0.344 19.376 19.000 0.052 0.000 1.008 94 A HN 0.401 nan 8.150 nan 0.000 0.497 95 T N 0.161 114.771 114.554 0.092 0.000 2.926 95 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 95 T C -1.194 173.618 174.700 0.187 0.000 1.054 95 T CA -0.397 61.773 62.100 0.116 0.000 1.015 95 T CB 0.703 69.624 68.868 0.089 0.000 1.167 95 T HN 0.708 nan 8.240 nan 0.000 0.526 96 F N 0.671 120.624 119.950 0.005 0.000 2.588 96 F HA 0.677 5.204 4.527 -0.001 0.000 0.314 96 F C 0.353 176.169 175.800 0.027 0.000 1.069 96 F CA 0.841 58.830 58.000 -0.018 0.000 0.931 96 F CB 1.588 40.528 39.000 -0.100 0.000 1.260 96 F HN 1.098 nan 8.300 nan 0.000 0.465 97 G N 0.000 108.260 108.800 -0.900 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 44.808 45.100 -0.487 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925