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 3bze_1_F 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 0.000 176.271 176.300 -0.048 0.000 1.140 0 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 1 I N 3.889 124.407 120.570 -0.087 0.000 2.488 1 I HA 0.381 4.551 4.170 -0.000 0.000 0.299 1 I C -0.167 175.945 176.117 -0.008 0.000 0.984 1 I CA -0.553 60.715 61.300 -0.055 0.000 1.250 1 I CB 1.859 39.809 38.000 -0.082 0.000 1.389 1 I HN 0.614 nan 8.210 nan 0.000 0.488 2 Q N 5.807 125.643 119.800 0.061 0.000 2.340 2 Q HA 0.549 4.889 4.340 -0.000 0.000 0.268 2 Q C -1.152 174.952 176.000 0.174 0.000 1.031 2 Q CA -0.852 55.046 55.803 0.157 0.000 0.804 2 Q CB 2.915 31.739 28.738 0.142 0.000 1.286 2 Q HN 0.527 nan 8.270 nan 0.000 0.448 3 R N 0.902 121.558 120.500 0.260 0.000 2.599 3 R HA 0.434 4.774 4.340 -0.000 0.000 0.295 3 R C -0.630 175.790 176.300 0.200 0.000 0.963 3 R CA -0.568 55.653 56.100 0.202 0.000 0.883 3 R CB 1.896 32.304 30.300 0.180 0.000 1.171 3 R HN 0.442 nan 8.270 nan 0.000 0.450 4 T N 5.286 119.917 114.554 0.128 0.000 2.901 4 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 4 T C -2.025 172.686 174.700 0.018 0.000 1.012 4 T CA -0.914 61.226 62.100 0.066 0.000 1.135 4 T CB 0.705 69.612 68.868 0.065 0.000 0.936 4 T HN 0.352 nan 8.240 nan 0.000 0.539 5 P HA 0.237 nan 4.420 nan 0.000 0.275 5 P C -0.487 176.805 177.300 -0.015 0.000 1.227 5 P CA -0.457 62.611 63.100 -0.053 0.000 0.781 5 P CB 0.900 32.381 31.700 -0.365 0.000 0.906 6 K N 2.693 123.114 120.400 0.035 0.000 2.118 6 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 6 K C -0.012 176.593 176.600 0.009 0.000 0.991 6 K CA -0.646 55.657 56.287 0.026 0.000 0.916 6 K CB 0.750 33.273 32.500 0.038 0.000 1.041 6 K HN 0.473 nan 8.250 nan 0.000 0.455 7 I N 1.898 122.489 120.570 0.035 0.000 2.619 7 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 7 I C -0.850 175.344 176.117 0.129 0.000 1.100 7 I CA -0.767 60.571 61.300 0.062 0.000 1.043 7 I CB 2.227 40.246 38.000 0.031 0.000 1.239 7 I HN 0.405 nan 8.210 nan 0.000 0.420 8 Q N 4.786 124.721 119.800 0.226 0.000 2.285 8 Q HA 0.595 4.935 4.340 -0.000 0.000 0.269 8 Q C -1.496 174.778 176.000 0.457 0.000 1.030 8 Q CA -0.778 55.209 55.803 0.306 0.000 0.788 8 Q CB 3.643 32.548 28.738 0.278 0.000 1.266 8 Q HN 0.404 nan 8.270 nan 0.000 0.438 9 V N 3.838 124.003 119.914 0.418 0.000 2.417 9 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 9 V C -0.999 175.437 176.094 0.570 0.000 1.024 9 V CA -0.597 61.921 62.300 0.363 0.000 0.861 9 V CB 0.375 32.358 31.823 0.267 0.000 0.985 9 V HN 0.742 nan 8.190 nan 0.000 0.436 10 Y N 1.499 121.894 120.300 0.159 0.000 2.750 10 Y HA 0.753 5.303 4.550 0.000 0.000 0.335 10 Y C -0.352 175.572 175.900 0.040 0.000 1.252 10 Y CA -1.494 56.753 58.100 0.245 0.000 1.064 10 Y CB 0.845 39.416 38.460 0.186 0.000 1.321 10 Y HN 0.540 nan 8.280 nan 0.000 0.451 11 S N 0.345 116.210 115.700 0.274 0.000 2.565 11 S HA 0.477 4.947 4.470 -0.000 0.000 0.290 11 S C 0.724 175.400 174.600 0.127 0.000 1.150 11 S CA -0.456 57.814 58.200 0.116 0.000 1.058 11 S CB 2.292 65.741 63.200 0.414 0.000 1.032 11 S HN 0.988 nan 8.310 nan 0.000 0.510 12 R N 0.947 121.457 120.500 0.017 0.000 2.070 12 R HA -0.050 4.290 4.340 -0.000 0.000 0.233 12 R C 0.365 176.537 176.300 -0.214 0.000 1.137 12 R CA 1.529 57.550 56.100 -0.131 0.000 0.945 12 R CB -0.168 30.013 30.300 -0.198 0.000 0.845 12 R HN 0.798 nan 8.270 nan 0.000 0.430 13 H N -1.215 117.952 119.070 0.162 0.000 2.676 13 H HA 0.362 4.918 4.556 -0.000 0.000 0.352 13 H C -2.294 173.132 175.328 0.163 0.000 1.193 13 H CA -2.859 53.269 56.048 0.132 0.000 1.243 13 H CB 1.190 31.008 29.762 0.093 0.000 1.751 13 H HN -0.028 nan 8.280 nan 0.000 0.567 14 P HA 0.050 nan 4.420 nan 0.000 0.270 14 P C -0.513 176.910 177.300 0.204 0.000 1.242 14 P CA -0.152 63.076 63.100 0.215 0.000 0.768 14 P CB -0.012 31.777 31.700 0.148 0.000 0.820 15 A N 4.324 127.306 122.820 0.270 0.000 2.538 15 A HA -0.155 4.165 4.320 -0.000 0.000 0.280 15 A C 0.444 178.109 177.584 0.135 0.000 0.987 15 A CA 0.996 53.192 52.037 0.265 0.000 0.992 15 A CB -0.904 18.281 19.000 0.308 0.000 0.841 15 A HN 0.563 nan 8.150 nan 0.000 0.478 16 E N 2.913 123.165 120.200 0.087 0.000 2.914 16 E HA 0.082 4.432 4.350 -0.000 0.000 0.246 16 E C -0.742 175.864 176.600 0.009 0.000 1.146 16 E CA -0.629 55.793 56.400 0.037 0.000 0.803 16 E CB 0.438 30.146 29.700 0.014 0.000 1.409 16 E HN 0.877 nan 8.360 nan 0.000 0.392 17 N N 1.273 119.988 118.700 0.024 0.000 1.960 17 N HA -0.211 4.529 4.740 -0.000 0.000 0.299 17 N C 1.051 176.550 175.510 -0.018 0.000 1.267 17 N CA 1.603 54.661 53.050 0.012 0.000 0.802 17 N CB 0.600 39.101 38.487 0.024 0.000 1.031 17 N HN 0.867 nan 8.380 nan 0.000 0.490 18 G N 0.997 109.773 108.800 -0.040 0.000 2.299 18 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 18 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 18 G C -0.173 174.679 174.900 -0.079 0.000 1.027 18 G CA 0.092 45.162 45.100 -0.049 0.000 0.619 18 G HN 0.527 nan 8.290 nan 0.000 0.513 19 K N 1.582 121.928 120.400 -0.089 0.000 2.234 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.282 19 K C 0.506 176.999 176.600 -0.178 0.000 1.039 19 K CA -0.119 56.103 56.287 -0.107 0.000 0.928 19 K CB 1.535 33.989 32.500 -0.076 0.000 1.039 19 K HN 0.269 nan 8.250 nan 0.000 0.470 20 S N 2.575 118.166 115.700 -0.183 0.000 2.568 20 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 20 S C 0.131 174.580 174.600 -0.253 0.000 1.338 20 S CA 0.037 58.086 58.200 -0.253 0.000 1.045 20 S CB 0.162 63.228 63.200 -0.223 0.000 0.873 20 S HN 0.677 nan 8.310 nan 0.000 0.516 21 N N 0.904 119.410 118.700 -0.323 0.000 3.364 21 N HA 0.462 5.202 4.740 -0.000 0.000 0.294 21 N C -2.199 173.237 175.510 -0.122 0.000 1.562 21 N CA -0.501 52.480 53.050 -0.115 0.000 0.862 21 N CB 0.697 39.194 38.487 0.017 0.000 1.691 21 N HN 0.486 nan 8.380 nan 0.000 0.572 22 F N 1.112 121.211 119.950 0.249 0.000 2.518 22 F HA 0.478 5.005 4.527 -0.000 0.000 0.323 22 F C -0.035 175.645 175.800 -0.200 0.000 1.129 22 F CA -0.670 57.381 58.000 0.084 0.000 0.920 22 F CB 1.374 40.355 39.000 -0.032 0.000 1.160 22 F HN 0.240 nan 8.300 nan 0.000 0.440 23 L N 5.329 126.327 121.223 -0.376 0.000 2.331 23 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 23 L C -0.743 175.839 176.870 -0.479 0.000 1.106 23 L CA 0.032 54.288 54.840 -0.973 0.000 0.824 23 L CB 0.147 41.329 42.059 -1.463 0.000 1.142 23 L HN 0.464 nan 8.230 nan 0.000 0.443 24 N N 3.553 121.903 118.700 -0.583 0.000 2.258 24 N HA 0.411 5.151 4.740 -0.000 0.000 0.299 24 N C -1.602 173.673 175.510 -0.393 0.000 1.047 24 N CA -0.327 52.422 53.050 -0.501 0.000 0.814 24 N CB 1.927 39.863 38.487 -0.919 0.000 1.413 24 N HN 0.602 nan 8.380 nan 0.000 0.478 25 c N 3.241 121.797 118.600 -0.074 0.000 2.383 25 c HA 0.447 5.017 4.570 -0.000 0.000 0.330 25 c C -1.195 173.080 174.090 0.308 0.000 1.168 25 c CA -0.708 55.678 56.329 0.094 0.000 1.374 25 c CB -1.003 41.533 42.510 0.044 0.000 2.014 25 c HN 0.688 nan 8.230 nan 0.000 0.439 26 Y N 6.703 127.157 120.300 0.256 0.000 2.342 26 Y HA 0.592 5.141 4.550 -0.000 0.000 0.338 26 Y C -0.171 175.882 175.900 0.255 0.000 0.965 26 Y CA -0.747 57.535 58.100 0.304 0.000 1.159 26 Y CB 1.303 39.988 38.460 0.374 0.000 1.157 26 Y HN 0.654 nan 8.280 nan 0.000 0.486 27 V N 3.885 123.805 119.914 0.011 0.000 2.398 27 V HA 0.914 5.034 4.120 -0.000 0.000 0.286 27 V C -0.436 175.661 176.094 0.005 0.000 1.026 27 V CA -0.212 62.053 62.300 -0.059 0.000 0.868 27 V CB 0.642 32.377 31.823 -0.148 0.000 0.982 27 V HN 0.833 nan 8.190 nan 0.000 0.443 28 S N 2.172 117.873 115.700 0.002 0.000 2.651 28 S HA 0.865 5.335 4.470 -0.000 0.000 0.279 28 S C 0.694 175.421 174.600 0.212 0.000 1.148 28 S CA -0.051 58.204 58.200 0.091 0.000 0.837 28 S CB 1.296 64.331 63.200 -0.274 0.000 1.138 28 S HN 2.599 nan 8.310 nan 0.000 0.478 29 G N 0.299 109.170 108.800 0.118 0.000 2.168 29 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 29 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 29 G C -0.208 174.777 174.900 0.141 0.000 0.997 29 G CA 0.704 45.861 45.100 0.095 0.000 0.708 29 G HN 1.596 nan 8.290 nan 0.000 0.520 30 F N -0.831 119.154 119.950 0.058 0.000 2.440 30 F HA 0.908 5.435 4.527 -0.000 0.000 0.328 30 F C 0.110 176.063 175.800 0.256 0.000 1.070 30 F CA -2.067 55.944 58.000 0.018 0.000 1.011 30 F CB 1.384 40.220 39.000 -0.274 0.000 1.226 30 F HN 0.190 nan 8.300 nan 0.000 0.491 31 H N 1.307 120.605 119.070 0.379 0.000 3.129 31 H HA 0.305 4.861 4.556 -0.000 0.000 0.342 31 H C -3.134 172.456 175.328 0.438 0.000 1.092 31 H CA -1.536 54.751 56.048 0.398 0.000 1.310 31 H CB 2.923 32.798 29.762 0.189 0.000 1.932 31 H HN 0.533 nan 8.280 nan 0.000 0.507 32 P HA 0.041 nan 4.420 nan 0.000 0.274 32 P C 0.774 178.177 177.300 0.170 0.000 1.256 32 P CA -0.090 63.117 63.100 0.179 0.000 0.795 32 P CB 0.996 32.783 31.700 0.146 0.000 1.038 33 S N -1.075 114.428 115.700 -0.328 0.000 2.419 33 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 33 S C 0.435 175.021 174.600 -0.022 0.000 1.019 33 S CA 0.779 58.663 58.200 -0.526 0.000 0.982 33 S CB -1.331 61.078 63.200 -1.319 0.000 0.789 33 S HN 0.426 nan 8.310 nan 0.000 0.490 34 D N 1.158 121.541 120.400 -0.028 0.000 2.506 34 D HA 0.516 5.156 4.640 -0.000 0.000 0.234 34 D C -0.400 175.948 176.300 0.079 0.000 1.143 34 D CA 0.969 54.964 54.000 -0.009 0.000 0.871 34 D CB 0.352 41.122 40.800 -0.050 0.000 1.190 34 D HN 0.460 nan 8.370 nan 0.000 0.459 35 I N 0.556 121.131 120.570 0.009 0.000 2.714 35 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 35 I C -1.662 174.398 176.117 -0.095 0.000 1.663 35 I CA -0.491 60.780 61.300 -0.048 0.000 1.011 35 I CB 1.332 39.192 38.000 -0.233 0.000 1.462 35 I HN 0.253 nan 8.210 nan 0.000 0.476 36 E N 6.078 126.198 120.200 -0.133 0.000 2.165 36 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 36 E C -1.487 174.947 176.600 -0.276 0.000 0.889 36 E CA -0.714 55.594 56.400 -0.152 0.000 0.756 36 E CB 2.689 32.330 29.700 -0.098 0.000 1.131 36 E HN 0.277 nan 8.360 nan 0.000 0.411 37 V N 3.601 123.240 119.914 -0.459 0.000 2.531 37 V HA 0.337 4.457 4.120 -0.000 0.000 0.301 37 V C -0.715 175.096 176.094 -0.471 0.000 1.034 37 V CA -0.841 61.058 62.300 -0.668 0.000 0.865 37 V CB 1.953 32.895 31.823 -1.470 0.000 0.995 37 V HN 0.625 nan 8.190 nan 0.000 0.424 38 D N 4.116 124.354 120.400 -0.270 0.000 2.787 38 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 38 D C -0.661 175.584 176.300 -0.093 0.000 1.150 38 D CA -0.292 53.627 54.000 -0.136 0.000 0.864 38 D CB 2.691 43.443 40.800 -0.080 0.000 1.481 38 D HN 0.301 nan 8.370 nan 0.000 0.509 39 L N 2.158 123.352 121.223 -0.049 0.000 2.312 39 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 39 L C -0.079 176.808 176.870 0.028 0.000 1.070 39 L CA -0.611 54.215 54.840 -0.022 0.000 0.805 39 L CB 0.833 42.866 42.059 -0.042 0.000 1.174 39 L HN 0.138 nan 8.230 nan 0.000 0.434 40 L N 3.330 124.592 121.223 0.065 0.000 2.333 40 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 40 L C -0.408 176.524 176.870 0.103 0.000 1.010 40 L CA -0.825 54.058 54.840 0.071 0.000 0.818 40 L CB 2.225 44.304 42.059 0.033 0.000 1.306 40 L HN 0.515 nan 8.230 nan 0.000 0.430 41 K N 2.057 122.457 120.400 0.000 0.000 2.545 41 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 41 K C -0.261 176.244 176.600 -0.158 0.000 0.948 41 K CA -0.403 55.755 56.287 -0.216 0.000 0.827 41 K CB 0.808 33.255 32.500 -0.088 0.000 1.128 41 K HN 0.712 nan 8.250 nan 0.000 0.429 42 N N 2.465 121.052 118.700 -0.189 0.000 2.929 42 N HA -0.247 4.492 4.740 -0.000 0.000 0.234 42 N C 0.639 176.119 175.510 -0.050 0.000 0.908 42 N CA 1.878 54.870 53.050 -0.097 0.000 0.993 42 N CB -0.803 37.636 38.487 -0.080 0.000 1.075 42 N HN 0.993 nan 8.380 nan 0.000 0.603 43 G N -0.386 108.388 108.800 -0.044 0.000 2.545 43 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.195 43 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.195 43 G C -0.087 174.808 174.900 -0.008 0.000 1.009 43 G CA 0.410 45.501 45.100 -0.016 0.000 0.703 43 G HN 0.474 nan 8.290 nan 0.000 0.479 44 E N 0.880 121.073 120.200 -0.012 0.000 2.485 44 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 44 E C 0.781 177.387 176.600 0.009 0.000 1.137 44 E CA -0.003 56.397 56.400 -0.001 0.000 1.010 44 E CB 0.196 29.896 29.700 -0.000 0.000 0.986 44 E HN 0.400 nan 8.360 nan 0.000 0.460 45 R N 3.897 124.404 120.500 0.012 0.000 2.391 45 R HA 0.202 4.542 4.340 -0.000 0.000 0.310 45 R C -0.433 175.883 176.300 0.026 0.000 1.174 45 R CA -0.388 55.721 56.100 0.014 0.000 1.118 45 R CB -0.311 29.993 30.300 0.006 0.000 1.134 45 R HN 0.529 nan 8.270 nan 0.000 0.524 46 I N 4.902 125.497 120.570 0.042 0.000 2.792 46 I HA -0.098 4.072 4.170 -0.000 0.000 0.284 46 I C 0.705 176.846 176.117 0.039 0.000 1.166 46 I CA 0.877 62.211 61.300 0.057 0.000 1.375 46 I CB 0.056 38.106 38.000 0.084 0.000 1.421 46 I HN 0.471 nan 8.210 nan 0.000 0.544 47 E N 7.021 127.242 120.200 0.035 0.000 2.371 47 E HA 0.221 4.571 4.350 -0.000 0.000 0.257 47 E C -0.158 176.457 176.600 0.026 0.000 1.134 47 E CA -0.734 55.681 56.400 0.026 0.000 0.919 47 E CB 0.527 30.240 29.700 0.021 0.000 1.025 47 E HN 0.363 nan 8.360 nan 0.000 0.438 48 K N -0.671 119.737 120.400 0.014 0.000 3.335 48 K HA -0.109 4.211 4.320 -0.000 0.000 0.271 48 K C -1.276 175.317 176.600 -0.012 0.000 1.105 48 K CA -0.181 56.108 56.287 0.002 0.000 0.799 48 K CB -1.583 30.926 32.500 0.016 0.000 1.309 48 K HN 0.173 nan 8.250 nan 0.000 0.469 49 V N 1.482 121.384 119.914 -0.020 0.000 2.427 49 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 49 V C 0.506 176.506 176.094 -0.156 0.000 1.034 49 V CA -0.426 61.848 62.300 -0.044 0.000 0.893 49 V CB 1.660 33.520 31.823 0.061 0.000 0.982 49 V HN 0.222 nan 8.190 nan 0.000 0.452 50 E N 3.490 123.459 120.200 -0.384 0.000 2.171 50 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 50 E C -1.274 174.805 176.600 -0.869 0.000 0.916 50 E CA -0.659 55.365 56.400 -0.628 0.000 0.774 50 E CB 2.068 31.357 29.700 -0.685 0.000 1.128 50 E HN 0.940 nan 8.360 nan 0.000 0.403 51 H N -0.919 117.776 119.070 -0.624 0.000 2.679 51 H HA 0.445 5.000 4.556 -0.000 0.000 0.367 51 H C -0.351 174.786 175.328 -0.318 0.000 1.162 51 H CA -1.068 54.579 56.048 -0.667 0.000 1.181 51 H CB 0.997 30.059 29.762 -1.167 0.000 1.693 51 H HN 0.341 nan 8.280 nan 0.000 0.538 52 S N 1.149 116.895 115.700 0.078 0.000 2.593 52 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 52 S C -0.333 174.367 174.600 0.167 0.000 1.334 52 S CA -0.813 57.474 58.200 0.146 0.000 1.015 52 S CB 0.313 63.632 63.200 0.198 0.000 0.912 52 S HN 0.694 nan 8.310 nan 0.000 0.541 53 D N 1.074 121.537 120.400 0.104 0.000 2.458 53 D HA 0.124 4.764 4.640 -0.000 0.000 0.243 53 D C 0.232 176.553 176.300 0.035 0.000 1.146 53 D CA -0.205 53.841 54.000 0.076 0.000 0.877 53 D CB 0.192 41.016 40.800 0.040 0.000 1.176 53 D HN 0.541 nan 8.370 nan 0.000 0.461 54 L N 2.110 123.342 121.223 0.015 0.000 2.578 54 L HA 0.063 4.403 4.340 -0.000 0.000 0.279 54 L C 0.252 177.103 176.870 -0.033 0.000 1.227 54 L CA 1.096 55.925 54.840 -0.018 0.000 0.900 54 L CB 0.338 42.371 42.059 -0.043 0.000 1.144 54 L HN 0.317 nan 8.230 nan 0.000 0.496 55 S N 3.527 119.127 115.700 -0.166 0.000 2.705 55 S HA 0.886 5.356 4.470 -0.000 0.000 0.280 55 S C -1.195 173.174 174.600 -0.384 0.000 1.174 55 S CA -0.348 57.638 58.200 -0.357 0.000 0.823 55 S CB 0.947 63.796 63.200 -0.586 0.000 1.162 55 S HN 0.641 nan 8.310 nan 0.000 0.487 56 F N -0.064 119.647 119.950 -0.399 0.000 2.686 56 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 56 F C -0.303 175.468 175.800 -0.047 0.000 1.128 56 F CA -0.850 56.959 58.000 -0.319 0.000 0.946 56 F CB 0.783 39.483 39.000 -0.500 0.000 1.336 56 F HN 0.552 nan 8.300 nan 0.000 0.457 57 S N -0.060 115.813 115.700 0.288 0.000 2.745 57 S HA 0.447 4.917 4.470 -0.000 0.000 0.292 57 S C 0.404 175.008 174.600 0.008 0.000 1.127 57 S CA -0.903 57.389 58.200 0.153 0.000 1.007 57 S CB 1.436 64.719 63.200 0.139 0.000 1.165 57 S HN 0.748 nan 8.310 nan 0.000 0.544 58 K N 0.821 121.147 120.400 -0.124 0.000 2.520 58 K HA -0.083 4.237 4.320 -0.000 0.000 0.197 58 K C 0.531 176.842 176.600 -0.482 0.000 1.043 58 K CA 1.285 57.383 56.287 -0.315 0.000 0.944 58 K CB -0.311 32.059 32.500 -0.217 0.000 0.770 58 K HN 0.691 nan 8.250 nan 0.000 0.480 59 D N -1.840 118.380 120.400 -0.300 0.000 2.368 59 D HA -0.071 4.569 4.640 -0.000 0.000 0.218 59 D C -0.152 176.080 176.300 -0.114 0.000 1.112 59 D CA -0.336 53.529 54.000 -0.225 0.000 0.834 59 D CB -0.330 40.435 40.800 -0.058 0.000 0.953 59 D HN 0.317 nan 8.370 nan 0.000 0.505 60 W N 0.523 121.778 121.300 -0.075 0.000 1.839 60 W HA -0.290 4.370 4.660 0.000 0.000 0.248 60 W C 0.440 176.709 176.519 -0.418 0.000 0.999 60 W CA 0.503 57.654 57.345 -0.324 0.000 0.444 60 W CB -2.337 26.918 29.460 -0.343 0.000 2.008 60 W HN 0.191 nan 8.180 nan 0.000 1.324 61 S N 0.936 116.612 115.700 -0.039 0.000 2.564 61 S HA 0.558 5.028 4.470 -0.000 0.000 0.278 61 S C -0.127 174.290 174.600 -0.304 0.000 1.333 61 S CA -0.652 57.464 58.200 -0.140 0.000 1.048 61 S CB 0.714 63.910 63.200 -0.007 0.000 0.900 61 S HN 0.071 nan 8.310 nan 0.000 0.505 62 F N 1.653 121.369 119.950 -0.390 0.000 2.378 62 F HA 0.541 5.068 4.527 -0.000 0.000 0.319 62 F C 0.261 175.726 175.800 -0.558 0.000 1.155 62 F CA -0.554 57.108 58.000 -0.564 0.000 1.157 62 F CB 0.586 39.052 39.000 -0.889 0.000 1.252 62 F HN 0.759 nan 8.300 nan 0.000 0.550 63 Y N -0.570 119.725 120.300 -0.008 0.000 2.513 63 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 63 Y C -2.069 173.994 175.900 0.272 0.000 1.055 63 Y CA -1.941 56.230 58.100 0.118 0.000 1.020 63 Y CB 0.831 39.333 38.460 0.069 0.000 1.301 63 Y HN 0.465 nan 8.280 nan 0.000 0.453 64 L N 4.059 125.602 121.223 0.534 0.000 2.409 64 L HA 0.572 4.912 4.340 -0.000 0.000 0.262 64 L C -1.564 175.617 176.870 0.519 0.000 0.992 64 L CA -1.223 53.875 54.840 0.430 0.000 0.817 64 L CB 2.603 44.845 42.059 0.304 0.000 1.350 64 L HN 0.744 nan 8.230 nan 0.000 0.411 65 L N 2.057 123.523 121.223 0.404 0.000 2.294 65 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 65 L C -1.437 175.579 176.870 0.242 0.000 1.015 65 L CA 0.090 55.187 54.840 0.428 0.000 0.831 65 L CB 0.661 42.939 42.059 0.366 0.000 1.217 65 L HN 0.263 nan 8.230 nan 0.000 0.420 66 Y N 5.727 126.159 120.300 0.219 0.000 2.330 66 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 66 Y C -0.590 175.354 175.900 0.072 0.000 1.036 66 Y CA -0.067 58.075 58.100 0.070 0.000 1.125 66 Y CB 1.319 39.790 38.460 0.019 0.000 1.194 66 Y HN 0.616 nan 8.280 nan 0.000 0.469 67 Y N -0.484 119.831 120.300 0.025 0.000 2.581 67 Y HA 0.783 5.333 4.550 0.000 0.000 0.337 67 Y C -0.894 174.980 175.900 -0.044 0.000 1.108 67 Y CA -1.241 56.810 58.100 -0.081 0.000 1.033 67 Y CB 1.833 40.181 38.460 -0.186 0.000 1.318 67 Y HN 0.499 nan 8.280 nan 0.000 0.459 68 T N 0.679 115.326 114.554 0.156 0.000 2.853 68 T HA 0.284 4.634 4.350 -0.000 0.000 0.311 68 T C -1.746 173.183 174.700 0.383 0.000 1.307 68 T CA -0.687 61.523 62.100 0.184 0.000 1.019 68 T CB 1.788 70.687 68.868 0.052 0.000 1.264 68 T HN 0.892 nan 8.240 nan 0.000 0.497 69 E N 2.172 122.622 120.200 0.416 0.000 2.316 69 E HA 0.531 4.881 4.350 -0.000 0.000 0.275 69 E C -0.924 175.778 176.600 0.169 0.000 1.029 69 E CA -0.494 56.038 56.400 0.219 0.000 0.871 69 E CB 0.382 30.143 29.700 0.102 0.000 1.022 69 E HN 0.429 nan 8.360 nan 0.000 0.418 70 F N 0.568 120.381 119.950 -0.228 0.000 2.662 70 F HA 0.529 5.056 4.527 -0.000 0.000 0.312 70 F C -1.454 174.225 175.800 -0.202 0.000 1.113 70 F CA -1.292 56.574 58.000 -0.223 0.000 0.951 70 F CB 1.363 40.092 39.000 -0.452 0.000 1.344 70 F HN 0.110 nan 8.300 nan 0.000 0.462 71 T N 3.918 118.225 114.554 -0.412 0.000 2.864 71 T HA 0.410 4.760 4.350 -0.000 0.000 0.310 71 T C -2.900 171.575 174.700 -0.374 0.000 1.040 71 T CA -1.141 60.690 62.100 -0.447 0.000 0.977 71 T CB 1.128 69.902 68.868 -0.157 0.000 0.976 71 T HN 0.456 nan 8.240 nan 0.000 0.459 72 P HA 0.203 nan 4.420 nan 0.000 0.269 72 P C -0.712 176.649 177.300 0.102 0.000 1.252 72 P CA -0.201 62.883 63.100 -0.027 0.000 0.780 72 P CB 0.285 32.039 31.700 0.090 0.000 0.829 73 T N 2.730 117.405 114.554 0.202 0.000 2.807 73 T HA 0.141 4.491 4.350 -0.000 0.000 0.279 73 T C 1.265 176.042 174.700 0.128 0.000 0.993 73 T CA -0.527 61.646 62.100 0.121 0.000 0.970 73 T CB 1.672 70.597 68.868 0.094 0.000 0.950 73 T HN 0.366 nan 8.240 nan 0.000 0.441 74 E N 1.919 122.166 120.200 0.078 0.000 2.197 74 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 74 E C 1.906 178.538 176.600 0.053 0.000 1.029 74 E CA 1.681 58.115 56.400 0.056 0.000 0.828 74 E CB 0.089 29.808 29.700 0.030 0.000 0.737 74 E HN 0.679 nan 8.360 nan 0.000 0.464 75 K N 0.152 120.583 120.400 0.051 0.000 2.186 75 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 75 K C 0.653 177.275 176.600 0.037 0.000 1.052 75 K CA 0.585 56.894 56.287 0.035 0.000 0.965 75 K CB 0.187 32.703 32.500 0.026 0.000 0.746 75 K HN -0.097 nan 8.250 nan 0.000 0.457 76 D N 1.862 122.300 120.400 0.064 0.000 2.302 76 D HA 0.095 4.735 4.640 -0.000 0.000 0.248 76 D C -0.897 175.410 176.300 0.011 0.000 1.094 76 D CA 0.186 54.203 54.000 0.028 0.000 0.897 76 D CB 1.420 42.264 40.800 0.073 0.000 1.200 76 D HN 0.216 nan 8.370 nan 0.000 0.429 77 E N 1.221 121.329 120.200 -0.153 0.000 2.256 77 E HA 0.372 4.722 4.350 -0.000 0.000 0.267 77 E C -1.434 175.017 176.600 -0.249 0.000 0.892 77 E CA -0.652 55.719 56.400 -0.049 0.000 0.775 77 E CB 1.341 31.040 29.700 -0.002 0.000 1.207 77 E HN 0.307 nan 8.360 nan 0.000 0.420 78 Y N 0.261 120.761 120.300 0.333 0.000 2.545 78 Y HA 0.756 5.306 4.550 -0.000 0.000 0.348 78 Y C -0.081 175.951 175.900 0.221 0.000 1.002 78 Y CA -0.493 57.762 58.100 0.258 0.000 1.039 78 Y CB 2.447 41.053 38.460 0.243 0.000 1.271 78 Y HN 0.617 nan 8.280 nan 0.000 0.467 79 A N 0.314 123.297 122.820 0.273 0.000 2.586 79 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 79 A C -1.988 175.648 177.584 0.087 0.000 1.086 79 A CA -0.745 51.397 52.037 0.176 0.000 0.665 79 A CB 1.014 20.088 19.000 0.123 0.000 1.279 79 A HN 0.820 nan 8.150 nan 0.000 0.423 80 c N 0.936 119.571 118.600 0.057 0.000 2.345 80 c HA 0.801 5.371 4.570 -0.000 0.000 0.323 80 c C 0.028 174.105 174.090 -0.022 0.000 1.276 80 c CA -0.481 55.846 56.329 -0.003 0.000 1.543 80 c CB 0.223 42.732 42.510 -0.003 0.000 2.211 80 c HN 0.824 nan 8.230 nan 0.000 0.493 81 R N 5.213 125.678 120.500 -0.058 0.000 2.265 81 R HA 0.699 5.039 4.340 -0.000 0.000 0.328 81 R C -1.607 174.626 176.300 -0.113 0.000 0.969 81 R CA -0.242 55.820 56.100 -0.063 0.000 0.832 81 R CB 1.083 31.353 30.300 -0.050 0.000 1.139 81 R HN 0.654 nan 8.270 nan 0.000 0.457 82 V N 4.489 124.341 119.914 -0.104 0.000 2.495 82 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 82 V C -0.425 175.610 176.094 -0.097 0.000 1.031 82 V CA -0.974 61.240 62.300 -0.144 0.000 0.871 82 V CB 1.771 33.496 31.823 -0.163 0.000 0.988 82 V HN 0.707 nan 8.190 nan 0.000 0.432 83 N N 2.630 121.270 118.700 -0.101 0.000 2.314 83 N HA 0.476 5.216 4.740 -0.000 0.000 0.294 83 N C -1.350 174.160 175.510 0.001 0.000 1.029 83 N CA -0.368 52.654 53.050 -0.047 0.000 0.845 83 N CB 1.496 39.950 38.487 -0.054 0.000 1.321 83 N HN 0.926 nan 8.380 nan 0.000 0.481 84 H N 2.002 121.017 119.070 -0.092 0.000 3.046 84 H HA 0.158 4.714 4.556 0.000 0.000 0.361 84 H C 0.271 175.584 175.328 -0.026 0.000 1.235 84 H CA -0.482 55.522 56.048 -0.074 0.000 1.146 84 H CB 1.979 31.683 29.762 -0.096 0.000 1.859 84 H HN 0.255 nan 8.280 nan 0.000 0.548 85 V N 3.382 122.995 119.914 -0.501 0.000 2.546 85 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 85 V C 2.002 178.044 176.094 -0.087 0.000 1.076 85 V CA 3.110 65.251 62.300 -0.265 0.000 1.087 85 V CB -0.640 31.012 31.823 -0.285 0.000 0.674 85 V HN 0.907 nan 8.190 nan 0.000 0.470 86 T N -2.032 112.552 114.554 0.051 0.000 3.160 86 T HA 0.176 4.526 4.350 -0.000 0.000 0.257 86 T C 0.474 175.247 174.700 0.122 0.000 1.147 86 T CA 0.162 62.362 62.100 0.167 0.000 1.064 86 T CB -0.487 68.570 68.868 0.316 0.000 0.949 86 T HN 0.391 nan 8.240 nan 0.000 0.526 87 L N 2.258 123.537 121.223 0.094 0.000 2.287 87 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 87 L C 1.580 178.466 176.870 0.025 0.000 1.022 87 L CA -0.761 54.112 54.840 0.056 0.000 0.814 87 L CB 1.727 43.816 42.059 0.051 0.000 1.217 87 L HN 0.160 nan 8.230 nan 0.000 0.420 88 S N 1.734 117.446 115.700 0.020 0.000 2.419 88 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 88 S C 0.475 175.077 174.600 0.004 0.000 1.016 88 S CA 0.580 58.786 58.200 0.010 0.000 0.974 88 S CB -0.246 62.961 63.200 0.011 0.000 0.786 88 S HN 0.768 nan 8.310 nan 0.000 0.492 89 Q N -0.173 119.630 119.800 0.005 0.000 2.472 89 Q HA 0.481 4.821 4.340 -0.000 0.000 0.281 89 Q C -3.397 172.601 176.000 -0.003 0.000 0.997 89 Q CA -2.359 53.444 55.803 -0.001 0.000 0.828 89 Q CB 0.941 29.679 28.738 -0.000 0.000 1.443 89 Q HN -0.001 nan 8.270 nan 0.000 0.390 90 P HA -0.070 nan 4.420 nan 0.000 0.263 90 P C -1.074 176.218 177.300 -0.013 0.000 1.175 90 P CA 0.406 63.495 63.100 -0.017 0.000 0.761 90 P CB 0.592 32.277 31.700 -0.024 0.000 0.794 91 K N 3.458 123.848 120.400 -0.017 0.000 2.213 91 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 91 K C -0.189 176.404 176.600 -0.011 0.000 1.002 91 K CA -0.683 55.598 56.287 -0.009 0.000 0.868 91 K CB 0.591 33.086 32.500 -0.008 0.000 1.093 91 K HN 0.458 nan 8.250 nan 0.000 0.454 92 I N 4.075 124.646 120.570 0.002 0.000 2.378 92 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 92 I C -0.674 175.460 176.117 0.029 0.000 0.992 92 I CA -1.008 60.299 61.300 0.011 0.000 1.154 92 I CB 1.862 39.870 38.000 0.014 0.000 1.315 92 I HN 0.234 nan 8.210 nan 0.000 0.448 93 V N 7.973 127.913 119.914 0.043 0.000 2.407 93 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 93 V C -0.209 175.949 176.094 0.105 0.000 1.018 93 V CA -0.544 61.797 62.300 0.069 0.000 0.842 93 V CB 1.478 33.345 31.823 0.073 0.000 0.996 93 V HN 0.778 nan 8.190 nan 0.000 0.426 94 K N 4.613 125.082 120.400 0.115 0.000 2.154 94 K HA 0.297 4.617 4.320 -0.000 0.000 0.264 94 K C -0.500 176.248 176.600 0.247 0.000 1.008 94 K CA -0.618 55.771 56.287 0.170 0.000 0.937 94 K CB 1.043 33.621 32.500 0.130 0.000 1.002 94 K HN 0.654 nan 8.250 nan 0.000 0.469 95 W N 3.855 125.221 121.300 0.110 0.000 2.368 95 W HA 0.071 4.731 4.660 0.000 0.000 0.316 95 W C -0.809 175.789 176.519 0.131 0.000 1.375 95 W CA 0.027 57.448 57.345 0.125 0.000 1.261 95 W CB 0.385 29.934 29.460 0.149 0.000 1.298 95 W HN 0.615 nan 8.180 nan 0.000 0.539 96 D N 6.430 126.725 120.400 -0.174 0.000 2.414 96 D HA 0.111 4.751 4.640 -0.000 0.000 0.232 96 D C 1.472 177.505 176.300 -0.445 0.000 1.070 96 D CA -0.474 53.342 54.000 -0.308 0.000 0.839 96 D CB 1.013 41.762 40.800 -0.085 0.000 1.079 96 D HN 0.699 nan 8.370 nan 0.000 0.521 97 R N 2.437 122.516 120.500 -0.701 0.000 2.249 97 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 97 R C -0.039 176.200 176.300 -0.101 0.000 1.121 97 R CA 0.986 56.841 56.100 -0.408 0.000 0.997 97 R CB 0.041 30.103 30.300 -0.396 0.000 0.867 97 R HN 0.206 nan 8.270 nan 0.000 0.465 98 D N 0.294 120.634 120.400 -0.101 0.000 2.325 98 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 98 D C 0.419 176.721 176.300 0.003 0.000 1.096 98 D CA 0.537 54.518 54.000 -0.031 0.000 0.844 98 D CB 0.304 41.081 40.800 -0.039 0.000 0.925 98 D HN 0.337 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.618 119.600 0.029 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.332 55.300 0.053 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411