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 3lkn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 I N 3.928 124.495 120.570 -0.004 0.000 2.371 1 I HA 0.328 4.514 4.170 0.027 0.000 0.290 1 I C -0.253 175.886 176.117 0.037 0.000 1.028 1 I CA 0.221 61.524 61.300 0.004 0.000 1.345 1 I CB 0.997 38.981 38.000 -0.025 0.000 1.407 1 I HN 0.686 nan 8.210 nan 0.000 0.501 2 Q N 6.565 126.417 119.800 0.087 0.000 2.387 2 Q HA 0.646 5.002 4.340 0.027 0.000 0.273 2 Q C -0.786 175.322 176.000 0.180 0.000 1.089 2 Q CA -0.955 54.952 55.803 0.174 0.000 0.824 2 Q CB 3.043 31.887 28.738 0.175 0.000 1.367 2 Q HN 0.473 nan 8.270 nan 0.000 0.443 3 R N 0.475 121.129 120.500 0.258 0.000 2.621 3 R HA 0.442 4.798 4.340 0.027 0.000 0.292 3 R C -0.743 175.661 176.300 0.174 0.000 0.969 3 R CA -0.631 55.584 56.100 0.192 0.000 0.887 3 R CB 2.230 32.637 30.300 0.179 0.000 1.180 3 R HN 0.445 nan 8.270 nan 0.000 0.450 4 T N 3.289 117.906 114.554 0.106 0.000 2.909 4 T HA 0.364 4.730 4.350 0.027 0.000 0.289 4 T C -2.212 172.486 174.700 -0.004 0.000 1.005 4 T CA -1.943 60.175 62.100 0.029 0.000 1.084 4 T CB 0.864 69.769 68.868 0.062 0.000 0.975 4 T HN 0.317 nan 8.240 nan 0.000 0.509 5 P HA 0.279 nan 4.420 nan 0.000 0.275 5 P C -0.858 176.459 177.300 0.028 0.000 1.228 5 P CA -0.442 62.656 63.100 -0.003 0.000 0.786 5 P CB 0.649 32.220 31.700 -0.215 0.000 0.927 6 K N 2.261 122.707 120.400 0.077 0.000 2.185 6 K HA 0.537 4.873 4.320 0.027 0.000 0.271 6 K C 0.009 176.647 176.600 0.064 0.000 1.013 6 K CA -0.438 55.890 56.287 0.068 0.000 0.943 6 K CB 0.584 33.135 32.500 0.085 0.000 0.998 6 K HN 0.426 nan 8.250 nan 0.000 0.468 7 I N 2.210 122.828 120.570 0.080 0.000 2.478 7 I HA 0.184 4.370 4.170 0.027 0.000 0.287 7 I C -0.775 175.443 176.117 0.169 0.000 1.042 7 I CA -0.673 60.686 61.300 0.099 0.000 1.067 7 I CB 1.915 39.948 38.000 0.055 0.000 1.233 7 I HN 0.428 nan 8.210 nan 0.000 0.431 8 Q N 5.345 125.308 119.800 0.272 0.000 2.356 8 Q HA 0.685 5.041 4.340 0.027 0.000 0.270 8 Q C -1.358 174.925 176.000 0.472 0.000 1.058 8 Q CA -0.940 55.078 55.803 0.358 0.000 0.802 8 Q CB 3.663 32.619 28.738 0.364 0.000 1.303 8 Q HN 0.400 nan 8.270 nan 0.000 0.444 9 V N 3.204 123.382 119.914 0.440 0.000 2.487 9 V HA 0.657 4.794 4.120 0.027 0.000 0.298 9 V C -0.992 175.417 176.094 0.526 0.000 1.028 9 V CA -0.728 61.774 62.300 0.337 0.000 0.860 9 V CB 0.296 32.282 31.823 0.271 0.000 0.991 9 V HN 0.798 nan 8.190 nan 0.000 0.427 10 Y N 1.599 122.008 120.300 0.181 0.000 2.741 10 Y HA 0.747 5.311 4.550 0.025 0.000 0.339 10 Y C -0.374 175.546 175.900 0.033 0.000 1.226 10 Y CA -1.123 57.133 58.100 0.260 0.000 1.072 10 Y CB 0.958 39.542 38.460 0.207 0.000 1.331 10 Y HN 0.543 nan 8.280 nan 0.000 0.453 11 S N 0.807 116.662 115.700 0.258 0.000 2.608 11 S HA 0.443 4.929 4.470 0.027 0.000 0.291 11 S C 0.720 175.412 174.600 0.153 0.000 1.146 11 S CA -0.583 57.671 58.200 0.090 0.000 1.043 11 S CB 2.213 65.564 63.200 0.251 0.000 1.037 11 S HN 1.013 nan 8.310 nan 0.000 0.520 12 R N 0.606 121.135 120.500 0.048 0.000 2.081 12 R HA -0.068 4.288 4.340 0.027 0.000 0.235 12 R C -0.147 176.032 176.300 -0.201 0.000 1.131 12 R CA 1.354 57.385 56.100 -0.116 0.000 0.960 12 R CB -0.261 29.874 30.300 -0.276 0.000 0.856 12 R HN 0.845 nan 8.270 nan 0.000 0.436 13 H N -0.751 118.419 119.070 0.166 0.000 2.670 13 H HA 0.367 4.939 4.556 0.028 0.000 0.361 13 H C -2.362 173.059 175.328 0.155 0.000 1.169 13 H CA -2.529 53.598 56.048 0.132 0.000 1.198 13 H CB 1.420 31.245 29.762 0.106 0.000 1.700 13 H HN 0.043 nan 8.280 nan 0.000 0.542 14 P HA -0.017 nan 4.420 nan 0.000 0.261 14 P C -0.887 176.542 177.300 0.216 0.000 1.173 14 P CA 0.214 63.438 63.100 0.207 0.000 0.760 14 P CB 0.336 32.122 31.700 0.142 0.000 0.783 15 A N 3.144 126.121 122.820 0.261 0.000 2.409 15 A HA 0.308 4.644 4.320 0.027 0.000 0.262 15 A C 0.180 177.859 177.584 0.158 0.000 1.113 15 A CA 0.036 52.239 52.037 0.276 0.000 0.790 15 A CB -0.136 19.184 19.000 0.535 0.000 1.046 15 A HN 0.589 nan 8.150 nan 0.000 0.496 16 E N 2.621 122.877 120.200 0.092 0.000 2.274 16 E HA 0.200 4.566 4.350 0.027 0.000 0.269 16 E C -0.971 175.638 176.600 0.015 0.000 0.891 16 E CA -0.500 55.929 56.400 0.048 0.000 0.784 16 E CB 0.760 30.476 29.700 0.026 0.000 1.225 16 E HN 0.843 nan 8.360 nan 0.000 0.412 17 N N 2.212 120.931 118.700 0.031 0.000 2.357 17 N HA 0.102 4.859 4.740 0.027 0.000 0.257 17 N C 0.895 176.398 175.510 -0.011 0.000 1.250 17 N CA 1.265 54.327 53.050 0.019 0.000 0.862 17 N CB 0.486 38.995 38.487 0.038 0.000 1.066 17 N HN 0.834 nan 8.380 nan 0.000 0.468 18 G N 0.499 109.280 108.800 -0.032 0.000 2.189 18 G HA2 -0.287 3.689 3.960 0.027 0.000 0.267 18 G HA3 -0.287 3.689 3.960 0.027 0.000 0.267 18 G C -0.248 174.612 174.900 -0.066 0.000 0.975 18 G CA 0.279 45.353 45.100 -0.043 0.000 0.644 18 G HN 0.421 nan 8.290 nan 0.000 0.537 19 K N 0.992 121.340 120.400 -0.086 0.000 2.213 19 K HA 0.625 4.962 4.320 0.027 0.000 0.270 19 K C 0.375 176.878 176.600 -0.162 0.000 1.002 19 K CA -0.515 55.714 56.287 -0.097 0.000 0.868 19 K CB 1.579 34.039 32.500 -0.067 0.000 1.093 19 K HN 0.145 nan 8.250 nan 0.000 0.454 20 S N 2.700 118.311 115.700 -0.148 0.000 2.568 20 S HA 0.157 4.643 4.470 0.027 0.000 0.282 20 S C 0.102 174.604 174.600 -0.163 0.000 1.338 20 S CA 0.087 58.170 58.200 -0.194 0.000 1.045 20 S CB 0.101 63.214 63.200 -0.145 0.000 0.873 20 S HN 0.655 nan 8.310 nan 0.000 0.516 21 N N 1.300 119.865 118.700 -0.226 0.000 3.364 21 N HA 0.456 5.212 4.740 0.027 0.000 0.294 21 N C -2.097 173.397 175.510 -0.028 0.000 1.562 21 N CA -0.558 52.495 53.050 0.004 0.000 0.862 21 N CB 0.588 39.028 38.487 -0.079 0.000 1.691 21 N HN 0.501 nan 8.380 nan 0.000 0.572 22 F N 0.771 120.854 119.950 0.221 0.000 2.520 22 F HA 0.519 5.062 4.527 0.026 0.000 0.322 22 F C -0.085 175.691 175.800 -0.040 0.000 1.103 22 F CA -0.843 57.243 58.000 0.144 0.000 0.926 22 F CB 1.752 40.767 39.000 0.025 0.000 1.154 22 F HN 0.239 nan 8.300 nan 0.000 0.453 23 L N 4.105 125.161 121.223 -0.279 0.000 2.272 23 L HA 0.485 4.841 4.340 0.027 0.000 0.289 23 L C -1.009 175.616 176.870 -0.409 0.000 1.032 23 L CA -0.095 54.234 54.840 -0.852 0.000 0.810 23 L CB 0.581 41.635 42.059 -1.676 0.000 1.205 23 L HN 0.570 nan 8.230 nan 0.000 0.422 24 N N 3.815 122.221 118.700 -0.491 0.000 2.361 24 N HA 0.563 5.320 4.740 0.027 0.000 0.302 24 N C -1.603 173.675 175.510 -0.386 0.000 1.074 24 N CA -0.674 52.113 53.050 -0.437 0.000 0.850 24 N CB 1.723 39.678 38.487 -0.886 0.000 1.228 24 N HN 0.594 nan 8.380 nan 0.000 0.491 25 c N 3.287 121.848 118.600 -0.066 0.000 2.346 25 c HA 0.415 5.002 4.570 0.027 0.000 0.326 25 c C -1.330 172.938 174.090 0.295 0.000 1.224 25 c CA -0.667 55.711 56.329 0.081 0.000 1.408 25 c CB -0.902 41.638 42.510 0.050 0.000 2.089 25 c HN 0.773 nan 8.230 nan 0.000 0.456 26 Y N 6.742 127.195 120.300 0.255 0.000 2.342 26 Y HA 0.599 5.168 4.550 0.031 0.000 0.338 26 Y C -0.135 175.939 175.900 0.291 0.000 0.965 26 Y CA -0.611 57.686 58.100 0.329 0.000 1.159 26 Y CB 1.259 39.964 38.460 0.407 0.000 1.157 26 Y HN 0.670 nan 8.280 nan 0.000 0.486 27 V N 3.623 123.521 119.914 -0.028 0.000 2.483 27 V HA 0.937 5.073 4.120 0.027 0.000 0.295 27 V C -0.445 175.638 176.094 -0.019 0.000 1.035 27 V CA -0.286 62.002 62.300 -0.020 0.000 0.896 27 V CB 0.808 32.622 31.823 -0.015 0.000 0.986 27 V HN 0.848 nan 8.190 nan 0.000 0.447 28 S N 1.556 117.296 115.700 0.068 0.000 2.656 28 S HA 0.825 5.311 4.470 0.027 0.000 0.273 28 S C 0.636 175.350 174.600 0.190 0.000 1.168 28 S CA -0.037 58.208 58.200 0.076 0.000 0.817 28 S CB 1.124 64.199 63.200 -0.209 0.000 1.146 28 S HN 2.592 nan 8.310 nan 0.000 0.475 29 G N 0.355 109.204 108.800 0.083 0.000 2.203 29 G HA2 -0.211 3.766 3.960 0.027 0.000 0.263 29 G HA3 -0.211 3.766 3.960 0.027 0.000 0.263 29 G C -0.192 174.783 174.900 0.125 0.000 1.012 29 G CA 0.789 45.938 45.100 0.080 0.000 0.749 29 G HN 1.611 nan 8.290 nan 0.000 0.512 30 F N -1.073 118.926 119.950 0.081 0.000 2.440 30 F HA 0.904 5.446 4.527 0.025 0.000 0.328 30 F C 0.110 176.087 175.800 0.293 0.000 1.070 30 F CA -1.740 56.281 58.000 0.035 0.000 1.011 30 F CB 1.494 40.333 39.000 -0.269 0.000 1.226 30 F HN 0.177 nan 8.300 nan 0.000 0.491 31 H N 1.464 120.784 119.070 0.417 0.000 3.129 31 H HA 0.321 4.890 4.556 0.023 0.000 0.342 31 H C -3.021 172.591 175.328 0.473 0.000 1.092 31 H CA -1.546 54.779 56.048 0.463 0.000 1.310 31 H CB 3.010 32.924 29.762 0.254 0.000 1.932 31 H HN 0.493 nan 8.280 nan 0.000 0.507 32 P HA 0.039 nan 4.420 nan 0.000 0.286 32 P C 0.664 178.037 177.300 0.123 0.000 1.293 32 P CA -0.061 63.136 63.100 0.161 0.000 0.770 32 P CB 0.879 32.641 31.700 0.103 0.000 1.206 33 S N -2.473 113.007 115.700 -0.368 0.000 2.470 33 S HA -0.016 4.471 4.470 0.027 0.000 0.225 33 S C 0.494 175.081 174.600 -0.021 0.000 1.006 33 S CA 0.230 58.111 58.200 -0.532 0.000 0.934 33 S CB -0.899 61.442 63.200 -1.432 0.000 0.778 33 S HN 0.309 nan 8.310 nan 0.000 0.517 34 D N 1.627 121.988 120.400 -0.064 0.000 2.458 34 D HA 0.478 5.134 4.640 0.027 0.000 0.243 34 D C -0.471 175.818 176.300 -0.017 0.000 1.146 34 D CA 0.550 54.518 54.000 -0.054 0.000 0.877 34 D CB 0.683 41.428 40.800 -0.093 0.000 1.176 34 D HN 0.436 nan 8.370 nan 0.000 0.461 35 I N 0.648 121.184 120.570 -0.056 0.000 2.842 35 I HA 0.171 4.357 4.170 0.027 0.000 0.297 35 I C -1.444 174.590 176.117 -0.138 0.000 1.380 35 I CA -0.711 60.516 61.300 -0.122 0.000 1.018 35 I CB 1.717 39.491 38.000 -0.377 0.000 1.311 35 I HN 0.267 nan 8.210 nan 0.000 0.439 36 E N 6.475 126.577 120.200 -0.163 0.000 2.176 36 E HA 0.633 4.999 4.350 0.027 0.000 0.267 36 E C -1.592 174.841 176.600 -0.279 0.000 0.893 36 E CA -0.858 55.432 56.400 -0.183 0.000 0.761 36 E CB 2.746 32.371 29.700 -0.126 0.000 1.133 36 E HN 0.235 nan 8.360 nan 0.000 0.409 37 V N 3.088 122.737 119.914 -0.441 0.000 2.531 37 V HA 0.310 4.447 4.120 0.027 0.000 0.301 37 V C -0.783 175.013 176.094 -0.496 0.000 1.034 37 V CA -0.809 61.123 62.300 -0.615 0.000 0.865 37 V CB 1.819 32.901 31.823 -1.234 0.000 0.995 37 V HN 0.743 nan 8.190 nan 0.000 0.424 38 D N 3.614 123.842 120.400 -0.288 0.000 2.433 38 D HA 0.544 5.200 4.640 0.027 0.000 0.236 38 D C -1.038 175.187 176.300 -0.125 0.000 1.026 38 D CA -0.501 53.398 54.000 -0.168 0.000 0.884 38 D CB 2.901 43.642 40.800 -0.098 0.000 1.384 38 D HN 0.147 nan 8.370 nan 0.000 0.477 39 L N 1.268 122.450 121.223 -0.068 0.000 2.307 39 L HA 0.462 4.818 4.340 0.027 0.000 0.282 39 L C -0.165 176.705 176.870 -0.000 0.000 1.051 39 L CA -0.458 54.359 54.840 -0.037 0.000 0.804 39 L CB 1.039 43.072 42.059 -0.044 0.000 1.197 39 L HN 0.209 nan 8.230 nan 0.000 0.431 40 L N 3.177 124.418 121.223 0.030 0.000 2.346 40 L HA 0.570 4.927 4.340 0.027 0.000 0.274 40 L C -0.176 176.726 176.870 0.054 0.000 1.007 40 L CA -0.746 54.112 54.840 0.030 0.000 0.818 40 L CB 1.936 44.000 42.059 0.009 0.000 1.284 40 L HN 0.519 nan 8.230 nan 0.000 0.424 41 K N 3.314 123.703 120.400 -0.018 0.000 2.394 41 K HA 0.282 4.618 4.320 0.027 0.000 0.260 41 K C -0.487 176.009 176.600 -0.173 0.000 0.967 41 K CA -0.537 55.621 56.287 -0.214 0.000 0.855 41 K CB 0.749 33.186 32.500 -0.105 0.000 1.101 41 K HN 0.623 nan 8.250 nan 0.000 0.433 42 N N 3.604 122.175 118.700 -0.215 0.000 2.689 42 N HA -0.244 4.512 4.740 0.027 0.000 0.263 42 N C 0.641 176.113 175.510 -0.063 0.000 0.987 42 N CA 1.492 54.473 53.050 -0.115 0.000 0.782 42 N CB -1.132 37.296 38.487 -0.099 0.000 0.903 42 N HN 1.128 nan 8.380 nan 0.000 0.547 43 G N -0.839 107.932 108.800 -0.047 0.000 2.328 43 G HA2 -0.371 3.605 3.960 0.027 0.000 0.256 43 G HA3 -0.371 3.605 3.960 0.027 0.000 0.256 43 G C 0.017 174.903 174.900 -0.023 0.000 1.014 43 G CA 0.861 45.945 45.100 -0.027 0.000 0.620 43 G HN 0.572 nan 8.290 nan 0.000 0.530 44 E N 0.585 120.768 120.200 -0.027 0.000 2.283 44 E HA 0.465 4.831 4.350 0.027 0.000 0.278 44 E C 0.691 177.286 176.600 -0.009 0.000 1.027 44 E CA -0.757 55.633 56.400 -0.017 0.000 0.843 44 E CB 0.673 30.364 29.700 -0.015 0.000 1.062 44 E HN 0.344 nan 8.360 nan 0.000 0.401 45 R N 3.884 124.379 120.500 -0.008 0.000 2.458 45 R HA 0.055 4.411 4.340 0.027 0.000 0.303 45 R C -0.410 175.893 176.300 0.006 0.000 1.013 45 R CA -0.121 55.976 56.100 -0.006 0.000 1.026 45 R CB 0.104 30.397 30.300 -0.012 0.000 0.948 45 R HN 0.516 nan 8.270 nan 0.000 0.417 46 I N 4.636 125.214 120.570 0.014 0.000 2.496 46 I HA -0.056 4.130 4.170 0.027 0.000 0.285 46 I C 1.509 177.636 176.117 0.017 0.000 1.080 46 I CA 0.091 61.407 61.300 0.026 0.000 1.404 46 I CB 1.235 39.258 38.000 0.038 0.000 1.403 46 I HN 0.741 nan 8.210 nan 0.000 0.539 47 E N 4.056 124.267 120.200 0.017 0.000 2.008 47 E HA -0.158 4.208 4.350 0.027 0.000 0.191 47 E C 1.053 177.661 176.600 0.013 0.000 0.986 47 E CA 1.235 57.643 56.400 0.014 0.000 0.807 47 E CB 0.130 29.838 29.700 0.012 0.000 0.766 47 E HN 0.358 nan 8.360 nan 0.000 0.450 48 K N 1.057 121.463 120.400 0.010 0.000 2.745 48 K HA 0.098 4.435 4.320 0.027 0.000 0.223 48 K C -0.827 175.762 176.600 -0.017 0.000 1.057 48 K CA -0.169 56.118 56.287 0.001 0.000 1.217 48 K CB 0.226 32.728 32.500 0.003 0.000 0.993 48 K HN -0.112 nan 8.250 nan 0.000 0.478 49 V N 1.669 121.580 119.914 -0.006 0.000 2.673 49 V HA -0.038 4.099 4.120 0.027 0.000 0.303 49 V C 0.612 176.653 176.094 -0.087 0.000 1.046 49 V CA 0.388 62.673 62.300 -0.024 0.000 1.126 49 V CB 0.784 32.645 31.823 0.064 0.000 0.934 49 V HN 0.361 nan 8.190 nan 0.000 0.487 50 E N 2.654 122.651 120.200 -0.338 0.000 2.264 50 E HA 0.707 5.073 4.350 0.027 0.000 0.260 50 E C -1.133 175.110 176.600 -0.596 0.000 0.961 50 E CA -0.779 55.310 56.400 -0.519 0.000 0.834 50 E CB 2.133 31.389 29.700 -0.740 0.000 1.230 50 E HN 0.992 nan 8.360 nan 0.000 0.412 51 H N -2.550 116.223 119.070 -0.494 0.000 3.012 51 H HA 0.407 4.981 4.556 0.029 0.000 0.367 51 H C -0.921 174.335 175.328 -0.119 0.000 1.211 51 H CA -1.070 54.700 56.048 -0.462 0.000 1.139 51 H CB 0.861 29.955 29.762 -1.113 0.000 1.838 51 H HN 0.406 nan 8.280 nan 0.000 0.550 52 S N 0.961 116.714 115.700 0.089 0.000 2.600 52 S HA 0.120 4.606 4.470 0.027 0.000 0.265 52 S C -0.299 174.349 174.600 0.080 0.000 1.325 52 S CA -0.761 57.497 58.200 0.097 0.000 1.002 52 S CB 0.457 63.758 63.200 0.169 0.000 0.921 52 S HN 0.664 nan 8.310 nan 0.000 0.554 53 D N 0.930 121.354 120.400 0.039 0.000 2.414 53 D HA 0.129 4.785 4.640 0.027 0.000 0.242 53 D C 0.138 176.461 176.300 0.038 0.000 1.129 53 D CA -0.322 53.702 54.000 0.041 0.000 0.885 53 D CB 0.345 41.153 40.800 0.013 0.000 1.198 53 D HN 0.514 nan 8.370 nan 0.000 0.437 54 L N 2.027 123.283 121.223 0.055 0.000 2.615 54 L HA 0.015 4.372 4.340 0.027 0.000 0.271 54 L C 0.204 177.079 176.870 0.009 0.000 1.183 54 L CA 1.056 55.923 54.840 0.046 0.000 0.933 54 L CB -0.111 41.985 42.059 0.061 0.000 1.199 54 L HN 0.241 nan 8.230 nan 0.000 0.487 55 S N 3.813 119.414 115.700 -0.166 0.000 2.732 55 S HA 0.889 5.375 4.470 0.027 0.000 0.293 55 S C -1.090 173.314 174.600 -0.327 0.000 1.159 55 S CA -0.484 57.536 58.200 -0.299 0.000 0.847 55 S CB 0.986 63.930 63.200 -0.426 0.000 1.169 55 S HN 0.492 nan 8.310 nan 0.000 0.501 56 F N -0.729 119.053 119.950 -0.281 0.000 2.645 56 F HA 0.814 5.357 4.527 0.027 0.000 0.310 56 F C -0.263 175.563 175.800 0.043 0.000 1.102 56 F CA -0.924 56.942 58.000 -0.224 0.000 0.952 56 F CB 0.808 39.524 39.000 -0.474 0.000 1.326 56 F HN 0.370 nan 8.300 nan 0.000 0.456 57 S N 0.523 116.397 115.700 0.290 0.000 2.686 57 S HA 0.308 4.794 4.470 0.027 0.000 0.270 57 S C 0.867 175.454 174.600 -0.022 0.000 1.194 57 S CA -0.913 57.368 58.200 0.135 0.000 0.990 57 S CB 1.217 64.474 63.200 0.096 0.000 1.029 57 S HN 0.706 nan 8.310 nan 0.000 0.560 58 K N 0.912 121.232 120.400 -0.133 0.000 2.211 58 K HA -0.133 4.204 4.320 0.027 0.000 0.204 58 K C 0.719 177.032 176.600 -0.478 0.000 1.047 58 K CA 1.461 57.569 56.287 -0.299 0.000 0.935 58 K CB -0.280 32.094 32.500 -0.210 0.000 0.728 58 K HN 0.609 nan 8.250 nan 0.000 0.452 59 D N -1.301 118.931 120.400 -0.280 0.000 2.319 59 D HA -0.108 4.548 4.640 0.027 0.000 0.230 59 D C -0.174 176.057 176.300 -0.114 0.000 1.094 59 D CA -0.169 53.700 54.000 -0.218 0.000 0.856 59 D CB -0.544 40.228 40.800 -0.047 0.000 0.915 59 D HN 0.377 nan 8.370 nan 0.000 0.517 60 W N -0.023 121.256 121.300 -0.034 0.000 2.062 60 W HA -0.299 4.375 4.660 0.023 0.000 0.257 60 W C 0.428 176.735 176.519 -0.353 0.000 1.024 60 W CA 0.484 57.688 57.345 -0.235 0.000 0.471 60 W CB -2.446 26.848 29.460 -0.276 0.000 2.039 60 W HN 0.214 nan 8.180 nan 0.000 1.321 61 S N 0.834 116.522 115.700 -0.019 0.000 2.565 61 S HA 0.565 5.051 4.470 0.027 0.000 0.276 61 S C -0.123 174.298 174.600 -0.298 0.000 1.326 61 S CA -0.686 57.443 58.200 -0.120 0.000 1.045 61 S CB 0.750 63.951 63.200 0.001 0.000 0.918 61 S HN 0.063 nan 8.310 nan 0.000 0.505 62 F N 2.172 121.910 119.950 -0.353 0.000 2.410 62 F HA 0.510 5.050 4.527 0.022 0.000 0.334 62 F C 0.338 175.754 175.800 -0.641 0.000 1.134 62 F CA -0.386 57.258 58.000 -0.593 0.000 1.227 62 F CB 0.556 38.979 39.000 -0.961 0.000 1.194 62 F HN 0.757 nan 8.300 nan 0.000 0.571 63 Y N -0.347 119.894 120.300 -0.100 0.000 2.571 63 Y HA 0.833 5.398 4.550 0.024 0.000 0.341 63 Y C -2.040 173.994 175.900 0.223 0.000 1.076 63 Y CA -1.880 56.233 58.100 0.021 0.000 1.029 63 Y CB 1.168 39.615 38.460 -0.022 0.000 1.308 63 Y HN 0.452 nan 8.280 nan 0.000 0.461 64 L N 3.320 124.803 121.223 0.434 0.000 2.466 64 L HA 0.518 4.875 4.340 0.027 0.000 0.258 64 L C -1.686 175.475 176.870 0.485 0.000 0.973 64 L CA -1.115 53.965 54.840 0.401 0.000 0.826 64 L CB 2.580 44.868 42.059 0.381 0.000 1.372 64 L HN 0.728 nan 8.230 nan 0.000 0.409 65 L N 2.069 123.561 121.223 0.448 0.000 2.287 65 L HA 0.510 4.866 4.340 0.027 0.000 0.287 65 L C -1.316 175.764 176.870 0.350 0.000 1.022 65 L CA 0.084 55.209 54.840 0.474 0.000 0.814 65 L CB 0.909 43.198 42.059 0.383 0.000 1.217 65 L HN 0.275 nan 8.230 nan 0.000 0.420 66 Y N 5.516 125.994 120.300 0.297 0.000 2.342 66 Y HA 0.596 5.164 4.550 0.030 0.000 0.334 66 Y C -0.628 175.404 175.900 0.220 0.000 1.067 66 Y CA -0.217 58.007 58.100 0.206 0.000 1.128 66 Y CB 1.410 39.915 38.460 0.075 0.000 1.200 66 Y HN 0.619 nan 8.280 nan 0.000 0.464 67 Y N -0.671 119.706 120.300 0.129 0.000 2.581 67 Y HA 0.784 5.349 4.550 0.026 0.000 0.337 67 Y C -0.949 175.018 175.900 0.111 0.000 1.108 67 Y CA -1.151 56.988 58.100 0.064 0.000 1.033 67 Y CB 2.037 40.515 38.460 0.030 0.000 1.318 67 Y HN 0.505 nan 8.280 nan 0.000 0.459 68 T N 1.120 115.801 114.554 0.212 0.000 2.932 68 T HA 0.178 4.544 4.350 0.027 0.000 0.318 68 T C -1.652 173.090 174.700 0.071 0.000 1.265 68 T CA -0.718 61.457 62.100 0.125 0.000 1.036 68 T CB 1.634 70.491 68.868 -0.019 0.000 1.209 68 T HN 0.906 nan 8.240 nan 0.000 0.484 69 E N 3.387 123.512 120.200 -0.125 0.000 2.414 69 E HA 0.363 4.729 4.350 0.027 0.000 0.263 69 E C -0.926 175.603 176.600 -0.119 0.000 1.000 69 E CA 0.083 56.175 56.400 -0.512 0.000 0.914 69 E CB 0.261 29.671 29.700 -0.484 0.000 0.948 69 E HN 0.563 nan 8.360 nan 0.000 0.444 70 F N -0.165 119.526 119.950 -0.432 0.000 2.693 70 F HA 0.419 4.963 4.527 0.029 0.000 0.309 70 F C -1.395 174.250 175.800 -0.259 0.000 1.129 70 F CA -0.954 56.857 58.000 -0.316 0.000 0.948 70 F CB 1.533 40.266 39.000 -0.445 0.000 1.315 70 F HN 0.059 nan 8.300 nan 0.000 0.447 71 T N 3.868 118.178 114.554 -0.406 0.000 2.893 71 T HA 0.385 4.751 4.350 0.027 0.000 0.324 71 T C -2.732 171.729 174.700 -0.397 0.000 1.082 71 T CA -1.248 60.584 62.100 -0.447 0.000 0.983 71 T CB 0.943 69.701 68.868 -0.184 0.000 1.005 71 T HN 0.372 nan 8.240 nan 0.000 0.475 72 P HA 0.303 nan 4.420 nan 0.000 0.271 72 P C -0.192 177.146 177.300 0.063 0.000 1.218 72 P CA -0.199 62.809 63.100 -0.153 0.000 0.780 72 P CB 0.730 32.378 31.700 -0.086 0.000 0.901 73 T N -2.726 111.956 114.554 0.214 0.000 2.864 73 T HA 0.263 4.629 4.350 0.027 0.000 0.289 73 T C 0.944 175.738 174.700 0.156 0.000 1.082 73 T CA -0.689 61.495 62.100 0.141 0.000 1.009 73 T CB 1.643 70.581 68.868 0.117 0.000 1.234 73 T HN 0.391 nan 8.240 nan 0.000 0.526 74 E N 0.035 120.293 120.200 0.096 0.000 2.153 74 E HA -0.075 4.291 4.350 0.027 0.000 0.194 74 E C 1.127 177.774 176.600 0.079 0.000 0.988 74 E CA 0.968 57.413 56.400 0.075 0.000 0.811 74 E CB 0.082 29.808 29.700 0.044 0.000 0.746 74 E HN 0.542 nan 8.360 nan 0.000 0.466 75 K N 0.024 120.474 120.400 0.083 0.000 2.477 75 K HA 0.115 4.451 4.320 0.027 0.000 0.208 75 K C -0.628 176.005 176.600 0.055 0.000 1.117 75 K CA -0.268 56.055 56.287 0.060 0.000 1.039 75 K CB 0.986 33.507 32.500 0.034 0.000 0.937 75 K HN -0.024 nan 8.250 nan 0.000 0.570 76 D N 2.711 123.163 120.400 0.087 0.000 2.389 76 D HA 0.061 4.717 4.640 0.027 0.000 0.247 76 D C -0.287 176.011 176.300 -0.005 0.000 1.128 76 D CA 0.581 54.580 54.000 -0.001 0.000 0.884 76 D CB 1.062 41.876 40.800 0.022 0.000 1.194 76 D HN 0.071 nan 8.370 nan 0.000 0.441 77 E N 1.409 121.517 120.200 -0.153 0.000 2.191 77 E HA 0.349 4.716 4.350 0.027 0.000 0.278 77 E C -0.846 175.612 176.600 -0.238 0.000 0.972 77 E CA -0.603 55.769 56.400 -0.047 0.000 0.804 77 E CB 1.288 30.979 29.700 -0.016 0.000 1.110 77 E HN 0.329 nan 8.360 nan 0.000 0.394 78 Y N 0.657 121.117 120.300 0.266 0.000 2.524 78 Y HA 0.722 5.288 4.550 0.025 0.000 0.344 78 Y C 0.066 176.072 175.900 0.177 0.000 1.012 78 Y CA -0.726 57.489 58.100 0.192 0.000 1.068 78 Y CB 2.254 40.808 38.460 0.157 0.000 1.249 78 Y HN 0.608 nan 8.280 nan 0.000 0.468 79 A N 0.479 123.441 122.820 0.237 0.000 2.599 79 A HA 0.685 5.021 4.320 0.027 0.000 0.290 79 A C -1.911 175.719 177.584 0.078 0.000 1.101 79 A CA -0.745 51.383 52.037 0.152 0.000 0.674 79 A CB 1.139 20.196 19.000 0.094 0.000 1.277 79 A HN 0.827 nan 8.150 nan 0.000 0.419 80 c N 0.681 119.312 118.600 0.052 0.000 2.369 80 c HA 0.823 5.409 4.570 0.027 0.000 0.322 80 c C -0.051 174.024 174.090 -0.025 0.000 1.258 80 c CA -0.471 55.856 56.329 -0.005 0.000 1.487 80 c CB 0.422 42.931 42.510 -0.001 0.000 2.165 80 c HN 0.879 nan 8.230 nan 0.000 0.483 81 R N 4.765 125.227 120.500 -0.063 0.000 2.295 81 R HA 0.748 5.105 4.340 0.027 0.000 0.324 81 R C -1.618 174.611 176.300 -0.118 0.000 0.968 81 R CA -0.302 55.757 56.100 -0.070 0.000 0.837 81 R CB 1.247 31.513 30.300 -0.058 0.000 1.133 81 R HN 0.662 nan 8.270 nan 0.000 0.450 82 V N 4.538 124.390 119.914 -0.103 0.000 2.540 82 V HA 0.372 4.509 4.120 0.027 0.000 0.302 82 V C -0.593 175.442 176.094 -0.098 0.000 1.035 82 V CA -0.935 61.283 62.300 -0.137 0.000 0.873 82 V CB 1.779 33.518 31.823 -0.139 0.000 0.992 82 V HN 0.729 nan 8.190 nan 0.000 0.428 83 N N 2.464 121.101 118.700 -0.106 0.000 2.269 83 N HA 0.535 5.291 4.740 0.027 0.000 0.304 83 N C -1.319 174.176 175.510 -0.025 0.000 1.072 83 N CA -0.433 52.582 53.050 -0.058 0.000 0.802 83 N CB 1.740 40.190 38.487 -0.062 0.000 1.348 83 N HN 0.893 nan 8.380 nan 0.000 0.484 84 H N 1.733 120.735 119.070 -0.112 0.000 3.046 84 H HA 0.174 4.739 4.556 0.015 0.000 0.361 84 H C 0.225 175.526 175.328 -0.045 0.000 1.235 84 H CA -0.501 55.485 56.048 -0.104 0.000 1.146 84 H CB 1.797 31.483 29.762 -0.127 0.000 1.859 84 H HN 0.279 nan 8.280 nan 0.000 0.548 85 V N 3.077 122.663 119.914 -0.546 0.000 2.380 85 V HA -0.270 3.866 4.120 0.027 0.000 0.251 85 V C 2.242 178.297 176.094 -0.066 0.000 1.063 85 V CA 3.288 65.428 62.300 -0.266 0.000 1.055 85 V CB -0.666 30.995 31.823 -0.269 0.000 0.657 85 V HN 0.945 nan 8.190 nan 0.000 0.455 86 T N -1.856 112.755 114.554 0.096 0.000 3.025 86 T HA 0.018 4.385 4.350 0.027 0.000 0.270 86 T C 0.594 175.363 174.700 0.116 0.000 1.126 86 T CA 0.595 62.802 62.100 0.178 0.000 1.105 86 T CB -0.552 68.497 68.868 0.302 0.000 0.884 86 T HN 0.399 nan 8.240 nan 0.000 0.522 87 L N 1.519 122.799 121.223 0.095 0.000 2.295 87 L HA 0.396 4.753 4.340 0.027 0.000 0.285 87 L C 1.328 178.211 176.870 0.021 0.000 1.035 87 L CA -0.762 54.109 54.840 0.052 0.000 0.806 87 L CB 1.792 43.879 42.059 0.047 0.000 1.214 87 L HN 0.022 nan 8.230 nan 0.000 0.426 88 S N 1.211 116.921 115.700 0.016 0.000 2.368 88 S HA -0.087 4.399 4.470 0.027 0.000 0.224 88 S C 0.478 175.077 174.600 -0.001 0.000 1.029 88 S CA 0.832 59.036 58.200 0.006 0.000 0.988 88 S CB -0.167 63.037 63.200 0.007 0.000 0.838 88 S HN 0.741 nan 8.310 nan 0.000 0.462 89 Q N 0.107 119.907 119.800 -0.001 0.000 2.456 89 Q HA 0.523 4.879 4.340 0.027 0.000 0.284 89 Q C -3.596 172.399 176.000 -0.009 0.000 1.061 89 Q CA -2.514 53.285 55.803 -0.007 0.000 0.799 89 Q CB 0.273 29.008 28.738 -0.006 0.000 1.445 89 Q HN -0.072 nan 8.270 nan 0.000 0.411 90 P HA 0.114 nan 4.420 nan 0.000 0.268 90 P C -0.889 176.401 177.300 -0.017 0.000 1.208 90 P CA -0.005 63.081 63.100 -0.025 0.000 0.777 90 P CB 0.512 32.192 31.700 -0.034 0.000 0.875 91 K N 2.366 122.753 120.400 -0.021 0.000 2.185 91 K HA 0.454 4.790 4.320 0.027 0.000 0.269 91 K C -0.644 175.949 176.600 -0.013 0.000 0.987 91 K CA -0.529 55.751 56.287 -0.011 0.000 0.865 91 K CB 0.431 32.926 32.500 -0.007 0.000 1.090 91 K HN 0.395 nan 8.250 nan 0.000 0.450 92 I N 4.260 124.830 120.570 0.001 0.000 2.354 92 I HA 0.242 4.428 4.170 0.027 0.000 0.292 92 I C -0.697 175.438 176.117 0.029 0.000 0.989 92 I CA -1.081 60.224 61.300 0.010 0.000 1.188 92 I CB 1.852 39.858 38.000 0.011 0.000 1.342 92 I HN 0.211 nan 8.210 nan 0.000 0.457 93 V N 6.678 126.618 119.914 0.044 0.000 2.448 93 V HA 0.321 4.457 4.120 0.027 0.000 0.295 93 V C 0.065 176.222 176.094 0.105 0.000 1.025 93 V CA -0.893 61.450 62.300 0.072 0.000 0.859 93 V CB 1.754 33.627 31.823 0.084 0.000 0.988 93 V HN 0.635 nan 8.190 nan 0.000 0.431 94 K N 2.974 123.441 120.400 0.112 0.000 2.185 94 K HA 0.227 4.563 4.320 0.027 0.000 0.271 94 K C -0.615 176.125 176.600 0.233 0.000 1.013 94 K CA -0.474 55.904 56.287 0.152 0.000 0.943 94 K CB 1.092 33.654 32.500 0.103 0.000 0.998 94 K HN 0.674 nan 8.250 nan 0.000 0.468 95 W N 4.071 125.434 121.300 0.105 0.000 2.303 95 W HA 0.062 4.736 4.660 0.024 0.000 0.318 95 W C -0.580 176.016 176.519 0.129 0.000 1.362 95 W CA -0.090 57.329 57.345 0.123 0.000 1.234 95 W CB 0.334 29.880 29.460 0.143 0.000 1.248 95 W HN 0.415 nan 8.180 nan 0.000 0.546 96 D N 5.182 125.400 120.400 -0.304 0.000 2.629 96 D HA 0.256 4.912 4.640 0.027 0.000 0.250 96 D C 0.923 176.899 176.300 -0.540 0.000 1.126 96 D CA -0.518 53.223 54.000 -0.432 0.000 0.852 96 D CB 1.399 42.117 40.800 -0.136 0.000 1.335 96 D HN 0.570 nan 8.370 nan 0.000 0.518 97 R N 1.753 121.852 120.500 -0.669 0.000 2.120 97 R HA -0.065 4.291 4.340 0.027 0.000 0.234 97 R C 0.244 176.498 176.300 -0.076 0.000 1.123 97 R CA 1.004 56.883 56.100 -0.367 0.000 0.975 97 R CB 0.208 30.318 30.300 -0.316 0.000 0.866 97 R HN 0.395 nan 8.270 nan 0.000 0.446 98 D N -0.628 119.721 120.400 -0.085 0.000 2.336 98 D HA 0.119 4.775 4.640 0.027 0.000 0.228 98 D C 0.259 176.563 176.300 0.006 0.000 1.120 98 D CA 0.538 54.526 54.000 -0.021 0.000 0.839 98 D CB 0.444 41.225 40.800 -0.032 0.000 0.932 98 D HN 0.054 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.619 119.600 0.032 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.336 55.300 0.059 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411