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 3ekc_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD VSFYLLYYTE 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 0.000 176.293 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 1 I N 1.810 122.361 120.570 -0.031 0.000 2.686 1 I HA 0.772 4.940 4.170 -0.004 0.000 0.295 1 I C -1.735 174.401 176.117 0.031 0.000 1.114 1 I CA -0.123 61.126 61.300 -0.085 0.000 1.038 1 I CB 2.160 40.019 38.000 -0.235 0.000 1.238 1 I HN 0.972 nan 8.210 nan 0.000 0.420 2 Q N 6.844 126.685 119.800 0.069 0.000 2.331 2 Q HA 0.675 5.013 4.340 -0.004 0.000 0.272 2 Q C -1.692 174.394 176.000 0.142 0.000 1.062 2 Q CA -1.069 54.838 55.803 0.173 0.000 0.806 2 Q CB 2.455 31.285 28.738 0.152 0.000 1.312 2 Q HN 0.628 nan 8.270 nan 0.000 0.431 3 R N 1.343 121.971 120.500 0.214 0.000 2.538 3 R HA 0.404 4.742 4.340 -0.004 0.000 0.292 3 R C -0.965 175.414 176.300 0.133 0.000 1.008 3 R CA -0.771 55.414 56.100 0.141 0.000 0.896 3 R CB 2.358 32.722 30.300 0.107 0.000 1.187 3 R HN 0.632 nan 8.270 nan 0.000 0.440 4 T N 5.292 119.893 114.554 0.078 0.000 2.916 4 T HA 0.118 4.466 4.350 -0.004 0.000 0.303 4 T C -1.860 172.802 174.700 -0.063 0.000 1.025 4 T CA -0.705 61.401 62.100 0.010 0.000 1.142 4 T CB 0.396 69.282 68.868 0.029 0.000 0.947 4 T HN 0.334 nan 8.240 nan 0.000 0.544 5 P HA 0.210 nan 4.420 nan 0.000 0.275 5 P C -0.411 176.845 177.300 -0.074 0.000 1.228 5 P CA -0.605 62.423 63.100 -0.121 0.000 0.786 5 P CB 0.828 32.340 31.700 -0.314 0.000 0.927 6 K N 2.588 122.963 120.400 -0.042 0.000 2.218 6 K HA 0.407 4.725 4.320 -0.004 0.000 0.276 6 K C -0.639 175.943 176.600 -0.030 0.000 1.022 6 K CA -0.478 55.798 56.287 -0.018 0.000 0.946 6 K CB 0.194 32.701 32.500 0.011 0.000 1.000 6 K HN 0.424 nan 8.250 nan 0.000 0.468 7 I N 3.837 124.415 120.570 0.013 0.000 2.478 7 I HA 0.197 4.364 4.170 -0.004 0.000 0.287 7 I C -0.894 175.296 176.117 0.122 0.000 1.042 7 I CA -0.732 60.594 61.300 0.043 0.000 1.067 7 I CB 2.106 40.117 38.000 0.020 0.000 1.233 7 I HN 0.575 nan 8.210 nan 0.000 0.431 8 Q N 5.284 125.210 119.800 0.209 0.000 2.337 8 Q HA 0.675 5.012 4.340 -0.004 0.000 0.270 8 Q C -1.342 174.886 176.000 0.380 0.000 1.043 8 Q CA -0.836 55.155 55.803 0.313 0.000 0.794 8 Q CB 3.553 32.519 28.738 0.380 0.000 1.281 8 Q HN 0.391 nan 8.270 nan 0.000 0.446 9 V N 3.509 123.639 119.914 0.360 0.000 2.444 9 V HA 0.617 4.735 4.120 -0.004 0.000 0.294 9 V C -1.122 175.240 176.094 0.448 0.000 1.022 9 V CA -0.739 61.722 62.300 0.268 0.000 0.850 9 V CB 0.288 32.256 31.823 0.241 0.000 0.992 9 V HN 0.752 nan 8.190 nan 0.000 0.426 10 Y N 1.827 122.251 120.300 0.207 0.000 2.689 10 Y HA 0.841 5.390 4.550 -0.001 0.000 0.333 10 Y C -0.346 175.624 175.900 0.116 0.000 1.208 10 Y CA -1.248 57.023 58.100 0.285 0.000 1.055 10 Y CB 1.366 39.940 38.460 0.190 0.000 1.304 10 Y HN 0.540 nan 8.280 nan 0.000 0.455 11 S N 1.889 117.827 115.700 0.397 0.000 2.532 11 S HA 0.909 5.377 4.470 -0.004 0.000 0.301 11 S C -1.032 173.743 174.600 0.292 0.000 1.083 11 S CA -0.917 57.409 58.200 0.210 0.000 1.025 11 S CB 2.075 65.513 63.200 0.396 0.000 1.056 11 S HN 0.742 nan 8.310 nan 0.000 0.494 12 R N 0.880 121.489 120.500 0.182 0.000 2.698 12 R HA 0.384 4.722 4.340 -0.004 0.000 0.275 12 R C -1.706 174.659 176.300 0.107 0.000 1.001 12 R CA -0.546 55.653 56.100 0.164 0.000 0.896 12 R CB 1.346 31.700 30.300 0.089 0.000 1.218 12 R HN 0.855 nan 8.270 nan 0.000 0.462 13 H N 1.833 120.992 119.070 0.148 0.000 2.488 13 H HA 0.351 4.905 4.556 -0.002 0.000 0.322 13 H C -1.873 173.482 175.328 0.044 0.000 1.078 13 H CA -1.381 54.755 56.048 0.147 0.000 1.260 13 H CB 1.085 30.916 29.762 0.115 0.000 1.425 13 H HN 0.191 nan 8.280 nan 0.000 0.471 14 P HA 0.041 nan 4.420 nan 0.000 0.268 14 P C 0.266 177.602 177.300 0.060 0.000 1.204 14 P CA -0.240 62.858 63.100 -0.004 0.000 0.768 14 P CB 1.011 32.664 31.700 -0.079 0.000 0.842 15 A N 2.896 125.727 122.820 0.018 0.000 2.070 15 A HA -0.179 4.138 4.320 -0.004 0.000 0.220 15 A C 1.775 179.373 177.584 0.023 0.000 1.159 15 A CA 1.394 53.444 52.037 0.021 0.000 0.656 15 A CB -0.750 18.250 19.000 -0.000 0.000 0.800 15 A HN 0.516 nan 8.150 nan 0.000 0.453 16 E N -0.352 119.861 120.200 0.021 0.000 2.208 16 E HA -0.028 4.320 4.350 -0.004 0.000 0.193 16 E C 0.413 177.041 176.600 0.046 0.000 0.988 16 E CA 0.818 57.233 56.400 0.025 0.000 0.828 16 E CB 0.025 29.736 29.700 0.019 0.000 0.763 16 E HN 0.508 nan 8.360 nan 0.000 0.478 17 N N -0.636 118.109 118.700 0.076 0.000 2.725 17 N HA 0.159 4.897 4.740 -0.004 0.000 0.248 17 N C 0.139 175.747 175.510 0.163 0.000 1.402 17 N CA -0.023 53.093 53.050 0.110 0.000 0.766 17 N CB 0.805 39.374 38.487 0.136 0.000 1.223 17 N HN 0.026 nan 8.380 nan 0.000 0.515 18 G N 0.640 109.498 108.800 0.096 0.000 2.708 18 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.210 18 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.210 18 G C 1.026 175.961 174.900 0.057 0.000 1.141 18 G CA 0.479 45.599 45.100 0.035 0.000 0.788 18 G HN 0.410 nan 8.290 nan 0.000 0.531 19 K N 0.175 120.672 120.400 0.162 0.000 2.353 19 K HA 0.090 4.408 4.320 -0.004 0.000 0.195 19 K C 0.665 177.398 176.600 0.223 0.000 1.031 19 K CA 0.155 56.533 56.287 0.152 0.000 1.079 19 K CB 0.605 33.153 32.500 0.081 0.000 0.857 19 K HN 0.300 nan 8.250 nan 0.000 0.535 20 S N 0.493 116.381 115.700 0.312 0.000 2.498 20 S HA 0.272 4.739 4.470 -0.004 0.000 0.324 20 S C -0.793 173.862 174.600 0.092 0.000 1.071 20 S CA -0.895 57.421 58.200 0.194 0.000 1.113 20 S CB 0.799 64.162 63.200 0.271 0.000 0.976 20 S HN 0.141 nan 8.310 nan 0.000 0.462 21 N N 2.713 121.269 118.700 -0.240 0.000 2.473 21 N HA 0.573 5.311 4.740 -0.004 0.000 0.291 21 N C -1.614 173.849 175.510 -0.079 0.000 1.083 21 N CA -0.682 52.092 53.050 -0.460 0.000 0.951 21 N CB 0.722 38.909 38.487 -0.500 0.000 1.164 21 N HN 0.584 nan 8.380 nan 0.000 0.480 22 F N 2.355 122.293 119.950 -0.019 0.000 2.547 22 F HA 0.378 4.903 4.527 -0.003 0.000 0.316 22 F C -0.461 175.157 175.800 -0.303 0.000 1.121 22 F CA -0.985 56.993 58.000 -0.035 0.000 0.911 22 F CB 1.546 40.524 39.000 -0.036 0.000 1.179 22 F HN 0.256 nan 8.300 nan 0.000 0.443 23 L N 4.025 124.859 121.223 -0.648 0.000 2.275 23 L HA 0.507 4.845 4.340 -0.004 0.000 0.288 23 L C -1.117 175.418 176.870 -0.559 0.000 1.046 23 L CA -0.273 53.883 54.840 -1.139 0.000 0.805 23 L CB 0.639 41.539 42.059 -1.932 0.000 1.193 23 L HN 0.555 nan 8.230 nan 0.000 0.426 24 N N 3.116 121.460 118.700 -0.593 0.000 2.238 24 N HA 0.696 5.434 4.740 -0.004 0.000 0.302 24 N C -1.599 173.666 175.510 -0.408 0.000 1.072 24 N CA -0.419 52.335 53.050 -0.492 0.000 0.792 24 N CB 1.725 39.628 38.487 -0.973 0.000 1.425 24 N HN 0.521 nan 8.380 nan 0.000 0.478 25 c N 1.445 119.997 118.600 -0.080 0.000 2.397 25 c HA 0.409 4.976 4.570 -0.004 0.000 0.325 25 c C -1.170 173.084 174.090 0.273 0.000 1.201 25 c CA -0.994 55.389 56.329 0.090 0.000 1.377 25 c CB -0.709 41.886 42.510 0.142 0.000 2.038 25 c HN 0.700 nan 8.230 nan 0.000 0.457 26 Y N 2.754 123.169 120.300 0.192 0.000 2.356 26 Y HA 0.645 5.192 4.550 -0.004 0.000 0.334 26 Y C -0.671 175.360 175.900 0.218 0.000 0.958 26 Y CA -0.876 57.379 58.100 0.258 0.000 1.196 26 Y CB 0.913 39.584 38.460 0.353 0.000 1.137 26 Y HN 0.557 nan 8.280 nan 0.000 0.485 27 V N 6.602 126.486 119.914 -0.050 0.000 2.334 27 V HA 0.513 4.631 4.120 -0.004 0.000 0.281 27 V C -0.532 175.496 176.094 -0.111 0.000 1.016 27 V CA -0.392 61.845 62.300 -0.105 0.000 0.832 27 V CB 0.926 32.681 31.823 -0.112 0.000 0.999 27 V HN 0.826 nan 8.190 nan 0.000 0.439 28 S N 2.564 118.150 115.700 -0.189 0.000 2.548 28 S HA 0.795 5.263 4.470 -0.004 0.000 0.286 28 S C 0.555 175.028 174.600 -0.212 0.000 1.098 28 S CA -0.002 58.026 58.200 -0.287 0.000 0.930 28 S CB 1.936 64.904 63.200 -0.386 0.000 1.070 28 S HN 2.087 nan 8.310 nan 0.000 0.480 29 G N 1.101 109.505 108.800 -0.660 0.000 2.147 29 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.244 29 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.244 29 G C -0.267 174.521 174.900 -0.187 0.000 1.005 29 G CA 0.370 45.230 45.100 -0.401 0.000 0.713 29 G HN 1.587 nan 8.290 nan 0.000 0.515 30 F N -0.176 119.614 119.950 -0.267 0.000 2.399 30 F HA 0.884 5.412 4.527 0.002 0.000 0.328 30 F C 0.082 175.932 175.800 0.083 0.000 1.084 30 F CA -1.815 56.081 58.000 -0.173 0.000 1.053 30 F CB 1.377 40.117 39.000 -0.433 0.000 1.209 30 F HN 0.223 nan 8.300 nan 0.000 0.502 31 H N 2.632 121.822 119.070 0.201 0.000 3.087 31 H HA 0.330 4.884 4.556 -0.003 0.000 0.348 31 H C -3.145 172.369 175.328 0.309 0.000 1.092 31 H CA -1.728 54.447 56.048 0.212 0.000 1.285 31 H CB 2.989 32.830 29.762 0.130 0.000 1.875 31 H HN 0.517 nan 8.280 nan 0.000 0.512 32 P HA 0.021 nan 4.420 nan 0.000 0.286 32 P C 0.647 177.872 177.300 -0.124 0.000 1.293 32 P CA -0.030 62.879 63.100 -0.319 0.000 0.770 32 P CB 0.889 32.447 31.700 -0.237 0.000 1.206 33 S N -2.403 112.983 115.700 -0.524 0.000 2.461 33 S HA -0.023 4.445 4.470 -0.004 0.000 0.228 33 S C 0.425 174.954 174.600 -0.117 0.000 1.005 33 S CA 0.191 57.995 58.200 -0.659 0.000 0.942 33 S CB -0.980 61.271 63.200 -1.581 0.000 0.776 33 S HN 0.314 nan 8.310 nan 0.000 0.514 34 D N 1.455 121.777 120.400 -0.130 0.000 2.488 34 D HA 0.524 5.162 4.640 -0.004 0.000 0.238 34 D C -0.368 175.924 176.300 -0.013 0.000 1.138 34 D CA 0.704 54.650 54.000 -0.090 0.000 0.873 34 D CB 0.492 41.214 40.800 -0.131 0.000 1.183 34 D HN 0.429 nan 8.370 nan 0.000 0.458 35 I N 0.565 121.103 120.570 -0.053 0.000 2.836 35 I HA 0.153 4.321 4.170 -0.004 0.000 0.298 35 I C -1.738 174.298 176.117 -0.136 0.000 1.600 35 I CA -0.568 60.669 61.300 -0.105 0.000 0.972 35 I CB 1.864 39.681 38.000 -0.304 0.000 1.385 35 I HN 0.231 nan 8.210 nan 0.000 0.520 36 E N 5.130 125.234 120.200 -0.160 0.000 2.246 36 E HA 0.686 5.033 4.350 -0.004 0.000 0.266 36 E C -2.083 174.393 176.600 -0.207 0.000 0.880 36 E CA -0.566 55.739 56.400 -0.158 0.000 0.762 36 E CB 2.200 31.836 29.700 -0.107 0.000 1.180 36 E HN 0.353 nan 8.360 nan 0.000 0.416 37 V N 4.591 124.337 119.914 -0.279 0.000 2.569 37 V HA 0.394 4.512 4.120 -0.004 0.000 0.301 37 V C -0.928 174.930 176.094 -0.393 0.000 1.044 37 V CA -0.889 61.192 62.300 -0.365 0.000 0.874 37 V CB 1.920 33.432 31.823 -0.519 0.000 1.002 37 V HN 0.716 nan 8.190 nan 0.000 0.424 38 D N 3.727 124.035 120.400 -0.154 0.000 2.619 38 D HA 0.574 5.212 4.640 -0.004 0.000 0.241 38 D C -0.633 175.756 176.300 0.149 0.000 1.087 38 D CA -0.382 53.643 54.000 0.042 0.000 0.851 38 D CB 3.045 43.862 40.800 0.028 0.000 1.474 38 D HN 0.310 nan 8.370 nan 0.000 0.478 39 L N 1.692 123.078 121.223 0.271 0.000 2.326 39 L HA 0.403 4.741 4.340 -0.004 0.000 0.278 39 L C -0.190 176.738 176.870 0.098 0.000 1.092 39 L CA -0.488 54.437 54.840 0.140 0.000 0.810 39 L CB 0.683 42.775 42.059 0.054 0.000 1.153 39 L HN 0.118 nan 8.230 nan 0.000 0.439 40 L N 3.960 125.239 121.223 0.093 0.000 2.346 40 L HA 0.545 4.882 4.340 -0.004 0.000 0.276 40 L C -0.319 176.591 176.870 0.066 0.000 1.006 40 L CA -0.651 54.229 54.840 0.066 0.000 0.817 40 L CB 1.819 43.905 42.059 0.045 0.000 1.272 40 L HN 0.507 nan 8.230 nan 0.000 0.421 41 K N 2.967 123.361 120.400 -0.010 0.000 2.425 41 K HA 0.309 4.627 4.320 -0.004 0.000 0.259 41 K C -0.312 176.187 176.600 -0.169 0.000 0.978 41 K CA -0.461 55.704 56.287 -0.203 0.000 0.883 41 K CB 0.640 33.068 32.500 -0.120 0.000 1.110 41 K HN 0.704 nan 8.250 nan 0.000 0.436 42 N N 3.213 121.788 118.700 -0.208 0.000 2.716 42 N HA -0.263 4.475 4.740 -0.004 0.000 0.250 42 N C 0.474 175.951 175.510 -0.055 0.000 1.033 42 N CA 0.675 53.659 53.050 -0.110 0.000 0.727 42 N CB -0.856 37.571 38.487 -0.099 0.000 0.950 42 N HN 1.072 nan 8.380 nan 0.000 0.541 43 G N -1.620 107.158 108.800 -0.037 0.000 2.179 43 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.260 43 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.260 43 G C -0.246 174.649 174.900 -0.007 0.000 0.977 43 G CA 0.469 45.562 45.100 -0.011 0.000 0.641 43 G HN 0.426 nan 8.290 nan 0.000 0.533 44 E N 0.348 120.540 120.200 -0.013 0.000 2.179 44 E HA 0.373 4.721 4.350 -0.004 0.000 0.275 44 E C 0.595 177.199 176.600 0.008 0.000 0.945 44 E CA -0.914 55.483 56.400 -0.004 0.000 0.792 44 E CB 1.359 31.054 29.700 -0.008 0.000 1.125 44 E HN 0.486 nan 8.360 nan 0.000 0.397 45 R N 3.429 123.937 120.500 0.014 0.000 2.502 45 R HA 0.045 4.383 4.340 -0.004 0.000 0.292 45 R C -0.162 176.156 176.300 0.029 0.000 0.998 45 R CA 0.015 56.132 56.100 0.027 0.000 1.056 45 R CB 0.073 30.387 30.300 0.024 0.000 0.939 45 R HN 0.475 nan 8.270 nan 0.000 0.411 46 I N 4.608 125.204 120.570 0.043 0.000 2.379 46 I HA -0.011 4.157 4.170 -0.004 0.000 0.290 46 I C 1.208 177.339 176.117 0.023 0.000 1.063 46 I CA -0.063 61.255 61.300 0.030 0.000 1.351 46 I CB 1.446 39.462 38.000 0.026 0.000 1.410 46 I HN 0.776 nan 8.210 nan 0.000 0.505 47 E N 5.942 126.146 120.200 0.007 0.000 2.076 47 E HA -0.106 4.242 4.350 -0.004 0.000 0.190 47 E C 0.894 177.483 176.600 -0.019 0.000 0.979 47 E CA 1.247 57.649 56.400 0.003 0.000 0.807 47 E CB 0.239 29.938 29.700 -0.002 0.000 0.761 47 E HN 0.438 nan 8.360 nan 0.000 0.454 48 K N 0.725 121.099 120.400 -0.043 0.000 2.250 48 K HA 0.278 4.596 4.320 -0.004 0.000 0.280 48 K C -1.507 175.010 176.600 -0.138 0.000 1.098 48 K CA -0.301 55.938 56.287 -0.080 0.000 0.916 48 K CB 0.657 33.112 32.500 -0.074 0.000 1.209 48 K HN -0.086 nan 8.250 nan 0.000 0.461 49 V N 5.943 125.746 119.914 -0.185 0.000 2.380 49 V HA 0.070 4.188 4.120 -0.004 0.000 0.286 49 V C 0.935 176.815 176.094 -0.358 0.000 1.015 49 V CA -0.631 61.460 62.300 -0.349 0.000 0.834 49 V CB 1.223 32.675 31.823 -0.618 0.000 1.009 49 V HN 0.893 nan 8.190 nan 0.000 0.428 50 E N 3.403 123.371 120.200 -0.387 0.000 2.274 50 E HA -0.072 4.276 4.350 -0.004 0.000 0.194 50 E C -0.067 176.086 176.600 -0.744 0.000 0.996 50 E CA 0.758 56.856 56.400 -0.503 0.000 0.840 50 E CB 0.295 29.692 29.700 -0.504 0.000 0.772 50 E HN 0.714 nan 8.360 nan 0.000 0.491 51 H N 0.048 118.839 119.070 -0.466 0.000 2.667 51 H HA 0.403 4.957 4.556 -0.004 0.000 0.353 51 H C -1.291 173.781 175.328 -0.426 0.000 1.072 51 H CA -0.714 54.969 56.048 -0.609 0.000 1.214 51 H CB 2.130 31.008 29.762 -1.475 0.000 1.600 51 H HN -0.054 nan 8.280 nan 0.000 0.527 52 S N 3.139 118.843 115.700 0.006 0.000 2.571 52 S HA 0.180 4.648 4.470 -0.004 0.000 0.238 52 S C -1.565 173.167 174.600 0.220 0.000 1.153 52 S CA -0.768 57.564 58.200 0.221 0.000 1.141 52 S CB 0.054 63.428 63.200 0.290 0.000 1.133 52 S HN 0.456 nan 8.310 nan 0.000 0.464 53 D N 3.439 124.005 120.400 0.277 0.000 2.349 53 D HA 0.392 5.030 4.640 -0.004 0.000 0.232 53 D C -0.627 175.843 176.300 0.283 0.000 1.071 53 D CA -0.264 53.889 54.000 0.256 0.000 0.832 53 D CB 1.637 42.597 40.800 0.268 0.000 1.086 53 D HN 0.421 nan 8.370 nan 0.000 0.504 54 L N 2.235 123.610 121.223 0.254 0.000 2.317 54 L HA 0.580 4.918 4.340 -0.004 0.000 0.281 54 L C -0.270 176.752 176.870 0.254 0.000 1.024 54 L CA -0.111 54.907 54.840 0.296 0.000 0.810 54 L CB 1.446 43.694 42.059 0.315 0.000 1.240 54 L HN 0.462 nan 8.230 nan 0.000 0.427 55 S N 2.860 118.721 115.700 0.269 0.000 2.638 55 S HA 0.821 5.289 4.470 -0.004 0.000 0.274 55 S C -0.876 173.791 174.600 0.111 0.000 1.157 55 S CA -0.759 57.513 58.200 0.119 0.000 0.826 55 S CB 1.514 64.722 63.200 0.014 0.000 1.139 55 S HN 0.592 nan 8.310 nan 0.000 0.474 56 F N -0.295 119.556 119.950 -0.165 0.000 2.603 56 F HA 0.911 5.435 4.527 -0.004 0.000 0.317 56 F C -0.133 175.576 175.800 -0.152 0.000 1.066 56 F CA -0.759 57.017 58.000 -0.375 0.000 0.941 56 F CB 1.253 39.663 39.000 -0.983 0.000 1.291 56 F HN 0.848 nan 8.300 nan 0.000 0.472 57 S N 0.687 116.461 115.700 0.123 0.000 2.745 57 S HA 0.366 4.834 4.470 -0.004 0.000 0.292 57 S C 0.785 175.467 174.600 0.136 0.000 1.127 57 S CA -0.629 57.611 58.200 0.067 0.000 1.007 57 S CB 1.620 64.907 63.200 0.146 0.000 1.165 57 S HN 0.950 nan 8.310 nan 0.000 0.544 58 K N 0.479 120.921 120.400 0.070 0.000 2.148 58 K HA -0.143 4.175 4.320 -0.004 0.000 0.204 58 K C 0.974 177.623 176.600 0.082 0.000 1.050 58 K CA 1.770 58.105 56.287 0.079 0.000 0.942 58 K CB -0.467 32.054 32.500 0.035 0.000 0.724 58 K HN 0.817 nan 8.250 nan 0.000 0.446 59 D N 0.059 120.503 120.400 0.074 0.000 2.319 59 D HA -0.063 4.575 4.640 -0.004 0.000 0.230 59 D C 0.435 176.775 176.300 0.067 0.000 1.094 59 D CA 0.224 54.257 54.000 0.056 0.000 0.856 59 D CB 0.113 40.940 40.800 0.044 0.000 0.915 59 D HN 0.008 nan 8.370 nan 0.000 0.517 60 V N -0.696 119.273 119.914 0.091 0.000 5.083 60 V HA -0.242 3.876 4.120 -0.004 0.000 0.286 60 V C 0.411 176.598 176.094 0.155 0.000 0.428 60 V CA 0.843 63.193 62.300 0.082 0.000 0.750 60 V CB -2.823 29.085 31.823 0.141 0.000 0.642 60 V HN 0.342 nan 8.190 nan 0.000 1.362 61 S N 0.158 115.903 115.700 0.074 0.000 2.584 61 S HA 0.771 5.239 4.470 -0.004 0.000 0.273 61 S C -0.383 174.039 174.600 -0.296 0.000 1.311 61 S CA -0.191 57.991 58.200 -0.031 0.000 1.034 61 S CB 0.977 64.132 63.200 -0.074 0.000 0.939 61 S HN 0.328 nan 8.310 nan 0.000 0.513 62 F N 1.341 120.872 119.950 -0.697 0.000 2.470 62 F HA 0.566 5.092 4.527 -0.002 0.000 0.329 62 F C -0.473 174.587 175.800 -1.233 0.000 1.072 62 F CA -0.666 56.824 58.000 -0.850 0.000 0.989 62 F CB 1.040 39.355 39.000 -1.141 0.000 1.193 62 F HN 0.439 nan 8.300 nan 0.000 0.481 63 Y N 2.361 122.617 120.300 -0.073 0.000 2.421 63 Y HA 0.604 5.153 4.550 -0.003 0.000 0.339 63 Y C -1.158 174.916 175.900 0.290 0.000 0.996 63 Y CA -1.026 57.141 58.100 0.111 0.000 1.046 63 Y CB 2.047 40.587 38.460 0.132 0.000 1.226 63 Y HN 0.416 nan 8.280 nan 0.000 0.445 64 L N 4.860 126.359 121.223 0.460 0.000 2.409 64 L HA 0.698 5.036 4.340 -0.004 0.000 0.272 64 L C -2.119 175.042 176.870 0.485 0.000 0.980 64 L CA -0.805 54.297 54.840 0.436 0.000 0.826 64 L CB 1.600 43.876 42.059 0.361 0.000 1.268 64 L HN 0.613 nan 8.230 nan 0.000 0.407 65 L N 5.683 127.208 121.223 0.503 0.000 2.287 65 L HA 0.521 4.859 4.340 -0.004 0.000 0.287 65 L C -1.815 175.401 176.870 0.578 0.000 1.022 65 L CA -0.180 54.985 54.840 0.540 0.000 0.814 65 L CB 1.196 43.517 42.059 0.437 0.000 1.217 65 L HN 0.653 nan 8.230 nan 0.000 0.420 66 Y N 6.660 127.167 120.300 0.345 0.000 2.332 66 Y HA 0.616 5.161 4.550 -0.009 0.000 0.326 66 Y C -1.508 174.521 175.900 0.214 0.000 0.978 66 Y CA -0.808 57.412 58.100 0.199 0.000 1.205 66 Y CB 0.920 39.440 38.460 0.101 0.000 1.131 66 Y HN 0.609 nan 8.280 nan 0.000 0.462 67 Y N 1.798 121.982 120.300 -0.194 0.000 2.581 67 Y HA 0.799 5.346 4.550 -0.004 0.000 0.337 67 Y C -1.122 174.733 175.900 -0.075 0.000 1.108 67 Y CA -1.062 56.945 58.100 -0.155 0.000 1.033 67 Y CB 1.981 40.414 38.460 -0.045 0.000 1.318 67 Y HN 0.472 nan 8.280 nan 0.000 0.459 68 T N 0.948 115.518 114.554 0.026 0.000 2.840 68 T HA 0.213 4.561 4.350 -0.004 0.000 0.317 68 T C -1.682 172.862 174.700 -0.259 0.000 1.401 68 T CA -0.748 61.311 62.100 -0.069 0.000 1.028 68 T CB 1.846 70.564 68.868 -0.250 0.000 1.317 68 T HN 0.875 nan 8.240 nan 0.000 0.495 69 E N 1.712 121.587 120.200 -0.541 0.000 2.414 69 E HA 0.442 4.790 4.350 -0.004 0.000 0.263 69 E C -0.856 175.588 176.600 -0.260 0.000 1.000 69 E CA -0.100 55.828 56.400 -0.786 0.000 0.914 69 E CB 0.286 29.546 29.700 -0.733 0.000 0.948 69 E HN 0.390 nan 8.360 nan 0.000 0.444 70 F N 0.622 120.275 119.950 -0.494 0.000 2.662 70 F HA 0.519 5.042 4.527 -0.005 0.000 0.312 70 F C -1.300 174.327 175.800 -0.288 0.000 1.113 70 F CA -1.393 56.385 58.000 -0.369 0.000 0.951 70 F CB 1.427 40.135 39.000 -0.486 0.000 1.344 70 F HN 0.101 nan 8.300 nan 0.000 0.462 71 T N 4.034 118.338 114.554 -0.416 0.000 3.064 71 T HA 0.434 4.782 4.350 -0.004 0.000 0.367 71 T C -2.722 171.743 174.700 -0.391 0.000 1.202 71 T CA -0.892 60.945 62.100 -0.437 0.000 1.133 71 T CB 0.700 69.460 68.868 -0.180 0.000 1.074 71 T HN 0.472 nan 8.240 nan 0.000 0.519 72 P HA 0.397 nan 4.420 nan 0.000 0.274 72 P C -0.163 177.155 177.300 0.030 0.000 1.231 72 P CA -0.275 62.733 63.100 -0.154 0.000 0.790 72 P CB 0.818 32.457 31.700 -0.102 0.000 0.951 73 T N -2.602 112.052 114.554 0.165 0.000 2.907 73 T HA 0.298 4.646 4.350 -0.004 0.000 0.290 73 T C 0.962 175.751 174.700 0.149 0.000 1.066 73 T CA -0.654 61.516 62.100 0.117 0.000 1.012 73 T CB 1.423 70.340 68.868 0.082 0.000 1.184 73 T HN 0.170 nan 8.240 nan 0.000 0.522 74 E N 0.618 120.875 120.200 0.095 0.000 2.153 74 E HA -0.080 4.268 4.350 -0.004 0.000 0.194 74 E C 1.752 178.401 176.600 0.082 0.000 0.988 74 E CA 1.236 57.685 56.400 0.082 0.000 0.811 74 E CB -0.140 29.588 29.700 0.046 0.000 0.746 74 E HN 0.670 nan 8.360 nan 0.000 0.466 75 K N 0.510 120.951 120.400 0.069 0.000 2.217 75 K HA -0.026 4.292 4.320 -0.004 0.000 0.202 75 K C 0.261 176.886 176.600 0.041 0.000 1.051 75 K CA 0.458 56.772 56.287 0.045 0.000 0.952 75 K CB 0.197 32.715 32.500 0.030 0.000 0.736 75 K HN 0.052 nan 8.250 nan 0.000 0.453 76 D N 1.684 122.127 120.400 0.072 0.000 2.256 76 D HA 0.112 4.750 4.640 -0.004 0.000 0.250 76 D C -0.190 176.114 176.300 0.007 0.000 1.093 76 D CA 0.167 54.159 54.000 -0.013 0.000 0.882 76 D CB 1.299 42.090 40.800 -0.015 0.000 1.185 76 D HN -0.051 nan 8.370 nan 0.000 0.437 77 E N 1.628 121.742 120.200 -0.142 0.000 2.183 77 E HA 0.328 4.676 4.350 -0.004 0.000 0.271 77 E C -0.793 175.686 176.600 -0.201 0.000 0.919 77 E CA -0.626 55.762 56.400 -0.019 0.000 0.781 77 E CB 1.490 31.198 29.700 0.014 0.000 1.140 77 E HN 0.341 nan 8.360 nan 0.000 0.402 78 Y N 0.096 120.569 120.300 0.288 0.000 2.485 78 Y HA 0.684 5.237 4.550 0.006 0.000 0.345 78 Y C 0.263 176.284 175.900 0.202 0.000 0.998 78 Y CA -0.787 57.439 58.100 0.210 0.000 1.059 78 Y CB 2.218 40.775 38.460 0.161 0.000 1.234 78 Y HN 0.588 nan 8.280 nan 0.000 0.461 79 A N 0.591 123.560 122.820 0.249 0.000 2.593 79 A HA 0.766 5.084 4.320 -0.004 0.000 0.290 79 A C -1.821 175.836 177.584 0.121 0.000 1.126 79 A CA -0.696 51.449 52.037 0.179 0.000 0.695 79 A CB 1.224 20.299 19.000 0.125 0.000 1.290 79 A HN 0.782 nan 8.150 nan 0.000 0.414 80 c N 0.300 118.960 118.600 0.100 0.000 2.408 80 c HA 0.805 5.372 4.570 -0.004 0.000 0.321 80 c C -0.000 174.114 174.090 0.041 0.000 1.245 80 c CA -0.431 55.940 56.329 0.070 0.000 1.523 80 c CB 0.797 43.350 42.510 0.071 0.000 2.178 80 c HN 0.827 nan 8.230 nan 0.000 0.488 81 R N 3.859 124.369 120.500 0.016 0.000 2.393 81 R HA 0.764 5.101 4.340 -0.004 0.000 0.315 81 R C -1.687 174.581 176.300 -0.053 0.000 0.952 81 R CA -0.252 55.842 56.100 -0.010 0.000 0.842 81 R CB 1.192 31.490 30.300 -0.003 0.000 1.163 81 R HN 0.607 nan 8.270 nan 0.000 0.450 82 V N 4.617 124.493 119.914 -0.063 0.000 2.540 82 V HA 0.435 4.553 4.120 -0.004 0.000 0.302 82 V C -0.570 175.475 176.094 -0.082 0.000 1.035 82 V CA -0.988 61.248 62.300 -0.108 0.000 0.873 82 V CB 2.011 33.749 31.823 -0.142 0.000 0.992 82 V HN 0.787 nan 8.190 nan 0.000 0.428 83 N N 2.342 120.988 118.700 -0.090 0.000 2.314 83 N HA 0.620 5.358 4.740 -0.004 0.000 0.294 83 N C -1.270 174.226 175.510 -0.024 0.000 1.029 83 N CA -0.454 52.565 53.050 -0.052 0.000 0.845 83 N CB 2.539 40.992 38.487 -0.055 0.000 1.321 83 N HN 0.940 nan 8.380 nan 0.000 0.481 84 H N -0.509 118.487 119.070 -0.124 0.000 3.017 84 H HA 0.172 4.725 4.556 -0.006 0.000 0.346 84 H C 0.306 175.591 175.328 -0.071 0.000 1.286 84 H CA -0.588 55.386 56.048 -0.123 0.000 1.120 84 H CB 1.118 30.786 29.762 -0.157 0.000 1.860 84 H HN 0.126 nan 8.280 nan 0.000 0.542 85 V N 1.852 121.442 119.914 -0.541 0.000 2.568 85 V HA -0.189 3.929 4.120 -0.004 0.000 0.253 85 V C 1.622 177.646 176.094 -0.118 0.000 1.072 85 V CA 2.983 65.101 62.300 -0.304 0.000 1.084 85 V CB -0.738 30.884 31.823 -0.334 0.000 0.676 85 V HN 0.992 nan 8.190 nan 0.000 0.469 86 T N -2.020 112.537 114.554 0.005 0.000 3.118 86 T HA 0.158 4.506 4.350 -0.004 0.000 0.260 86 T C 0.519 175.265 174.700 0.078 0.000 1.139 86 T CA 0.268 62.438 62.100 0.116 0.000 1.085 86 T CB -0.368 68.656 68.868 0.259 0.000 0.934 86 T HN 0.362 nan 8.240 nan 0.000 0.518 87 L N 2.269 123.526 121.223 0.058 0.000 2.319 87 L HA 0.407 4.744 4.340 -0.004 0.000 0.281 87 L C 1.454 178.328 176.870 0.006 0.000 1.005 87 L CA -0.697 54.161 54.840 0.031 0.000 0.828 87 L CB 1.889 43.966 42.059 0.030 0.000 1.227 87 L HN 0.163 nan 8.230 nan 0.000 0.415 88 S N 1.594 117.296 115.700 0.003 0.000 2.428 88 S HA 0.028 4.496 4.470 -0.004 0.000 0.230 88 S C 0.684 175.280 174.600 -0.007 0.000 1.014 88 S CA 0.330 58.528 58.200 -0.004 0.000 0.957 88 S CB 0.122 63.321 63.200 -0.002 0.000 0.784 88 S HN 0.623 nan 8.310 nan 0.000 0.499 89 Q N 1.239 121.036 119.800 -0.004 0.000 2.413 89 Q HA 0.560 4.897 4.340 -0.004 0.000 0.276 89 Q C -3.121 172.874 176.000 -0.008 0.000 1.099 89 Q CA -2.664 53.135 55.803 -0.007 0.000 0.814 89 Q CB 0.955 29.691 28.738 -0.003 0.000 1.379 89 Q HN 0.094 nan 8.270 nan 0.000 0.436 90 P HA -0.019 nan 4.420 nan 0.000 0.263 90 P C -0.554 176.740 177.300 -0.010 0.000 1.175 90 P CA 0.281 63.371 63.100 -0.016 0.000 0.761 90 P CB 0.492 32.181 31.700 -0.018 0.000 0.794 91 K N 3.726 124.118 120.400 -0.014 0.000 2.234 91 K HA 0.409 4.727 4.320 -0.004 0.000 0.277 91 K C -0.606 175.994 176.600 -0.001 0.000 1.038 91 K CA -0.502 55.781 56.287 -0.007 0.000 0.888 91 K CB 0.231 32.724 32.500 -0.013 0.000 1.091 91 K HN 0.416 nan 8.250 nan 0.000 0.467 92 I N 4.625 125.203 120.570 0.014 0.000 2.362 92 I HA 0.234 4.402 4.170 -0.004 0.000 0.289 92 I C -0.737 175.406 176.117 0.044 0.000 0.994 92 I CA -1.134 60.183 61.300 0.028 0.000 1.158 92 I CB 1.911 39.928 38.000 0.030 0.000 1.315 92 I HN 0.215 nan 8.210 nan 0.000 0.451 93 V N 6.675 126.625 119.914 0.061 0.000 2.384 93 V HA 0.306 4.424 4.120 -0.004 0.000 0.287 93 V C 0.111 176.280 176.094 0.124 0.000 1.020 93 V CA -0.949 61.402 62.300 0.085 0.000 0.850 93 V CB 1.455 33.331 31.823 0.089 0.000 0.987 93 V HN 0.646 nan 8.190 nan 0.000 0.436 94 K N 3.247 123.725 120.400 0.129 0.000 2.237 94 K HA 0.188 4.506 4.320 -0.004 0.000 0.270 94 K C -0.509 176.243 176.600 0.254 0.000 1.015 94 K CA -0.391 56.001 56.287 0.175 0.000 0.949 94 K CB 1.052 33.627 32.500 0.127 0.000 0.976 94 K HN 0.666 nan 8.250 nan 0.000 0.472 95 W N 3.908 125.275 121.300 0.112 0.000 2.266 95 W HA 0.028 4.683 4.660 -0.009 0.000 0.317 95 W C -0.281 176.314 176.519 0.127 0.000 1.310 95 W CA -0.340 57.079 57.345 0.123 0.000 1.207 95 W CB 0.425 29.973 29.460 0.146 0.000 1.199 95 W HN 0.469 nan 8.180 nan 0.000 0.544 96 D N 5.918 126.155 120.400 -0.272 0.000 2.313 96 D HA 0.070 4.708 4.640 -0.004 0.000 0.239 96 D C 1.500 177.185 176.300 -1.026 0.000 1.142 96 D CA -0.337 53.404 54.000 -0.432 0.000 0.847 96 D CB 0.963 41.662 40.800 -0.168 0.000 1.082 96 D HN 0.663 nan 8.370 nan 0.000 0.480 97 R N 2.539 122.428 120.500 -1.018 0.000 2.328 97 R HA -0.047 4.291 4.340 -0.004 0.000 0.207 97 R C -0.253 175.670 176.300 -0.628 0.000 1.056 97 R CA 0.574 55.848 56.100 -1.377 0.000 1.016 97 R CB 0.143 30.029 30.300 -0.690 0.000 0.872 97 R HN 0.228 nan 8.270 nan 0.000 0.471 98 D N 0.202 120.379 120.400 -0.372 0.000 2.350 98 D HA 0.154 4.792 4.640 -0.004 0.000 0.213 98 D C 0.690 176.980 176.300 -0.017 0.000 1.031 98 D CA 0.543 54.468 54.000 -0.124 0.000 0.861 98 D CB 0.331 41.079 40.800 -0.086 0.000 0.926 98 D HN 0.231 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.584 119.600 -0.026 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.405 55.300 0.175 0.000 0.988 99 M CB 0.000 32.693 32.600 0.155 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411