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 2vll_1_E 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 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 I N 1.984 122.536 120.570 -0.030 0.000 2.752 1 I HA 0.022 4.192 4.170 -0.001 0.000 0.289 1 I C -0.369 175.780 176.117 0.055 0.000 1.197 1 I CA 0.809 62.092 61.300 -0.028 0.000 1.432 1 I CB 0.464 38.380 38.000 -0.140 0.000 1.359 1 I HN 0.543 nan 8.210 nan 0.000 0.571 2 Q N 7.053 126.910 119.800 0.095 0.000 2.285 2 Q HA 0.534 4.874 4.340 -0.001 0.000 0.269 2 Q C -1.163 174.956 176.000 0.199 0.000 1.030 2 Q CA -0.832 55.085 55.803 0.190 0.000 0.788 2 Q CB 2.765 31.594 28.738 0.152 0.000 1.266 2 Q HN 0.549 nan 8.270 nan 0.000 0.438 3 R N 0.966 121.637 120.500 0.285 0.000 2.599 3 R HA 0.494 4.833 4.340 -0.001 0.000 0.295 3 R C -0.783 175.642 176.300 0.208 0.000 0.963 3 R CA -0.660 55.568 56.100 0.214 0.000 0.883 3 R CB 2.044 32.462 30.300 0.197 0.000 1.171 3 R HN 0.445 nan 8.270 nan 0.000 0.450 4 T N 4.725 119.360 114.554 0.134 0.000 2.869 4 T HA 0.196 4.545 4.350 -0.001 0.000 0.295 4 T C -2.121 172.598 174.700 0.030 0.000 0.987 4 T CA -1.233 60.910 62.100 0.071 0.000 1.109 4 T CB 0.798 69.710 68.868 0.073 0.000 0.932 4 T HN 0.328 nan 8.240 nan 0.000 0.518 5 P HA 0.171 nan 4.420 nan 0.000 0.268 5 P C -0.513 176.793 177.300 0.010 0.000 1.204 5 P CA -0.352 62.734 63.100 -0.024 0.000 0.768 5 P CB 0.628 32.160 31.700 -0.281 0.000 0.842 6 K N 3.016 123.448 120.400 0.054 0.000 2.218 6 K HA 0.503 4.823 4.320 -0.001 0.000 0.276 6 K C 0.067 176.685 176.600 0.031 0.000 1.022 6 K CA -0.461 55.853 56.287 0.045 0.000 0.946 6 K CB 0.629 33.166 32.500 0.061 0.000 1.000 6 K HN 0.440 nan 8.250 nan 0.000 0.468 7 I N 2.492 123.093 120.570 0.051 0.000 2.466 7 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 7 I C -0.667 175.535 176.117 0.142 0.000 1.026 7 I CA -0.705 60.639 61.300 0.072 0.000 1.078 7 I CB 1.882 39.903 38.000 0.035 0.000 1.249 7 I HN 0.415 nan 8.210 nan 0.000 0.429 8 Q N 5.109 125.052 119.800 0.239 0.000 2.337 8 Q HA 0.616 4.956 4.340 -0.001 0.000 0.270 8 Q C -1.324 174.952 176.000 0.460 0.000 1.043 8 Q CA -0.764 55.236 55.803 0.328 0.000 0.794 8 Q CB 3.714 32.646 28.738 0.323 0.000 1.281 8 Q HN 0.470 nan 8.270 nan 0.000 0.446 9 V N 4.572 124.738 119.914 0.421 0.000 2.495 9 V HA 0.770 4.889 4.120 -0.001 0.000 0.298 9 V C -1.846 174.570 176.094 0.538 0.000 1.031 9 V CA -0.255 62.254 62.300 0.348 0.000 0.871 9 V CB 0.952 32.906 31.823 0.217 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.432 10 Y N 2.314 122.697 120.300 0.138 0.000 2.702 10 Y HA 0.726 5.276 4.550 -0.001 0.000 0.336 10 Y C -0.526 175.388 175.900 0.023 0.000 1.203 10 Y CA -0.826 57.419 58.100 0.242 0.000 1.072 10 Y CB 0.608 39.197 38.460 0.215 0.000 1.327 10 Y HN 0.672 nan 8.280 nan 0.000 0.456 11 S N 1.349 117.225 115.700 0.293 0.000 2.616 11 S HA 0.410 4.879 4.470 -0.001 0.000 0.277 11 S C 0.889 175.627 174.600 0.231 0.000 1.234 11 S CA -0.405 57.892 58.200 0.163 0.000 1.028 11 S CB 2.050 65.496 63.200 0.410 0.000 0.988 11 S HN 1.042 nan 8.310 nan 0.000 0.522 12 R N 0.965 121.553 120.500 0.147 0.000 2.073 12 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 12 R C 0.254 176.476 176.300 -0.131 0.000 1.134 12 R CA 1.209 57.312 56.100 0.006 0.000 0.952 12 R CB -0.210 30.055 30.300 -0.058 0.000 0.850 12 R HN 0.802 nan 8.270 nan 0.000 0.433 13 H N -0.315 118.867 119.070 0.187 0.000 2.651 13 H HA 0.331 4.886 4.556 -0.001 0.000 0.353 13 H C -2.282 173.155 175.328 0.182 0.000 1.178 13 H CA -2.568 53.570 56.048 0.150 0.000 1.224 13 H CB 1.189 31.020 29.762 0.115 0.000 1.702 13 H HN 0.071 nan 8.280 nan 0.000 0.550 14 P HA 0.003 nan 4.420 nan 0.000 0.265 14 P C -0.648 176.791 177.300 0.232 0.000 1.193 14 P CA -0.034 63.202 63.100 0.226 0.000 0.765 14 P CB 0.301 32.091 31.700 0.151 0.000 0.823 15 A N 3.576 126.564 122.820 0.281 0.000 2.451 15 A HA 0.163 4.482 4.320 -0.001 0.000 0.266 15 A C 0.133 177.803 177.584 0.142 0.000 1.119 15 A CA 0.120 52.327 52.037 0.282 0.000 0.786 15 A CB -0.370 18.933 19.000 0.504 0.000 1.061 15 A HN 0.535 nan 8.150 nan 0.000 0.503 16 E N 2.735 122.977 120.200 0.070 0.000 2.216 16 E HA 0.163 4.513 4.350 -0.001 0.000 0.260 16 E C -0.967 175.633 176.600 0.000 0.000 0.880 16 E CA -1.031 55.388 56.400 0.032 0.000 0.765 16 E CB 1.206 30.913 29.700 0.013 0.000 1.174 16 E HN 0.705 nan 8.360 nan 0.000 0.417 17 N N 1.227 119.937 118.700 0.017 0.000 2.357 17 N HA -0.001 4.739 4.740 -0.001 0.000 0.257 17 N C 1.096 176.593 175.510 -0.022 0.000 1.250 17 N CA 1.468 54.522 53.050 0.006 0.000 0.862 17 N CB 0.921 39.424 38.487 0.025 0.000 1.066 17 N HN 0.933 nan 8.380 nan 0.000 0.468 18 G N 1.179 109.953 108.800 -0.042 0.000 2.179 18 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 18 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 18 G C -0.118 174.737 174.900 -0.075 0.000 0.977 18 G CA 0.207 45.277 45.100 -0.050 0.000 0.641 18 G HN 0.560 nan 8.290 nan 0.000 0.533 19 K N 1.278 121.618 120.400 -0.100 0.000 2.182 19 K HA 0.558 4.878 4.320 -0.001 0.000 0.262 19 K C 0.608 177.105 176.600 -0.172 0.000 0.957 19 K CA 0.046 56.267 56.287 -0.111 0.000 0.842 19 K CB 1.799 34.249 32.500 -0.083 0.000 1.099 19 K HN 0.410 nan 8.250 nan 0.000 0.438 20 S N 2.366 117.974 115.700 -0.153 0.000 2.579 20 S HA 0.203 4.673 4.470 -0.001 0.000 0.275 20 S C 0.096 174.596 174.600 -0.166 0.000 1.345 20 S CA -0.391 57.700 58.200 -0.182 0.000 1.031 20 S CB 0.700 63.822 63.200 -0.129 0.000 0.892 20 S HN 0.721 nan 8.310 nan 0.000 0.529 21 N N -0.374 118.215 118.700 -0.185 0.000 3.308 21 N HA 0.505 5.245 4.740 -0.001 0.000 0.276 21 N C -2.230 173.336 175.510 0.094 0.000 1.533 21 N CA -0.714 52.364 53.050 0.046 0.000 0.878 21 N CB 0.993 39.439 38.487 -0.069 0.000 1.566 21 N HN 0.591 nan 8.380 nan 0.000 0.546 22 F N 0.838 120.966 119.950 0.298 0.000 2.540 22 F HA 0.524 5.051 4.527 -0.001 0.000 0.317 22 F C -0.094 175.702 175.800 -0.006 0.000 1.104 22 F CA -0.720 57.394 58.000 0.191 0.000 0.913 22 F CB 1.594 40.637 39.000 0.071 0.000 1.170 22 F HN 0.229 nan 8.300 nan 0.000 0.450 23 L N 4.784 125.820 121.223 -0.311 0.000 2.275 23 L HA 0.520 4.859 4.340 -0.001 0.000 0.288 23 L C -0.872 175.743 176.870 -0.426 0.000 1.046 23 L CA -0.152 54.174 54.840 -0.857 0.000 0.805 23 L CB 0.384 41.448 42.059 -1.657 0.000 1.193 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 N N 3.411 121.797 118.700 -0.523 0.000 2.314 24 N HA 0.436 5.175 4.740 -0.001 0.000 0.304 24 N C -1.487 173.798 175.510 -0.375 0.000 1.073 24 N CA -0.338 52.442 53.050 -0.449 0.000 0.822 24 N CB 1.948 39.860 38.487 -0.958 0.000 1.280 24 N HN 0.613 nan 8.380 nan 0.000 0.489 25 c N 3.285 121.854 118.600 -0.051 0.000 2.344 25 c HA 0.442 5.011 4.570 -0.001 0.000 0.326 25 c C -1.054 173.223 174.090 0.312 0.000 1.201 25 c CA -0.748 55.639 56.329 0.097 0.000 1.410 25 c CB -1.217 41.319 42.510 0.043 0.000 2.070 25 c HN 0.673 nan 8.230 nan 0.000 0.445 26 Y N 6.615 127.085 120.300 0.282 0.000 2.335 26 Y HA 0.607 5.157 4.550 -0.000 0.000 0.339 26 Y C -0.149 175.921 175.900 0.282 0.000 0.987 26 Y CA -0.583 57.720 58.100 0.338 0.000 1.140 26 Y CB 1.329 40.042 38.460 0.422 0.000 1.173 26 Y HN 0.671 nan 8.280 nan 0.000 0.486 27 V N 3.578 123.438 119.914 -0.089 0.000 2.495 27 V HA 0.945 5.065 4.120 -0.001 0.000 0.298 27 V C -0.577 175.460 176.094 -0.095 0.000 1.031 27 V CA -0.277 61.966 62.300 -0.094 0.000 0.871 27 V CB 0.908 32.681 31.823 -0.085 0.000 0.988 27 V HN 0.875 nan 8.190 nan 0.000 0.432 28 S N 1.703 117.405 115.700 0.004 0.000 2.638 28 S HA 0.863 5.333 4.470 -0.001 0.000 0.274 28 S C 0.641 175.366 174.600 0.208 0.000 1.157 28 S CA -0.002 58.243 58.200 0.074 0.000 0.826 28 S CB 1.211 64.300 63.200 -0.184 0.000 1.139 28 S HN 2.647 nan 8.310 nan 0.000 0.474 29 G N 0.227 109.098 108.800 0.117 0.000 2.155 29 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.257 29 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.257 29 G C -0.207 174.779 174.900 0.143 0.000 0.983 29 G CA 0.631 45.793 45.100 0.103 0.000 0.676 29 G HN 1.654 nan 8.290 nan 0.000 0.528 30 F N -0.727 119.268 119.950 0.075 0.000 2.440 30 F HA 0.917 5.444 4.527 -0.001 0.000 0.328 30 F C 0.079 176.042 175.800 0.273 0.000 1.070 30 F CA -1.852 56.167 58.000 0.032 0.000 1.011 30 F CB 1.440 40.277 39.000 -0.272 0.000 1.226 30 F HN 0.174 nan 8.300 nan 0.000 0.491 31 H N 1.252 120.579 119.070 0.428 0.000 3.151 31 H HA 0.303 4.859 4.556 -0.001 0.000 0.333 31 H C -3.019 172.606 175.328 0.495 0.000 1.093 31 H CA -1.399 54.923 56.048 0.457 0.000 1.342 31 H CB 2.962 32.862 29.762 0.229 0.000 1.983 31 H HN 0.482 nan 8.280 nan 0.000 0.503 32 P HA 0.052 nan 4.420 nan 0.000 0.289 32 P C 0.690 178.136 177.300 0.244 0.000 1.299 32 P CA -0.143 63.155 63.100 0.331 0.000 0.766 32 P CB 0.844 32.665 31.700 0.203 0.000 1.226 33 S N -2.721 112.836 115.700 -0.238 0.000 2.522 33 S HA -0.021 4.449 4.470 -0.001 0.000 0.227 33 S C 0.525 175.112 174.600 -0.022 0.000 0.986 33 S CA 0.272 58.177 58.200 -0.491 0.000 0.929 33 S CB -0.949 61.424 63.200 -1.378 0.000 0.769 33 S HN 0.272 nan 8.310 nan 0.000 0.529 34 D N 1.622 122.019 120.400 -0.006 0.000 2.382 34 D HA 0.481 5.121 4.640 -0.001 0.000 0.259 34 D C -0.627 175.693 176.300 0.033 0.000 1.224 34 D CA 0.463 54.452 54.000 -0.018 0.000 0.894 34 D CB 0.418 41.184 40.800 -0.056 0.000 1.127 34 D HN 0.456 nan 8.370 nan 0.000 0.487 35 I N 1.357 121.912 120.570 -0.024 0.000 2.841 35 I HA 0.227 4.396 4.170 -0.001 0.000 0.298 35 I C -1.402 174.636 176.117 -0.132 0.000 1.304 35 I CA -0.716 60.527 61.300 -0.094 0.000 1.019 35 I CB 2.082 39.858 38.000 -0.373 0.000 1.282 35 I HN 0.134 nan 8.210 nan 0.000 0.432 36 E N 6.364 126.466 120.200 -0.164 0.000 2.165 36 E HA 0.608 4.958 4.350 -0.001 0.000 0.266 36 E C -2.059 174.364 176.600 -0.296 0.000 0.889 36 E CA -0.581 55.711 56.400 -0.179 0.000 0.756 36 E CB 1.992 31.622 29.700 -0.117 0.000 1.131 36 E HN 0.409 nan 8.360 nan 0.000 0.411 37 V N 4.773 124.407 119.914 -0.466 0.000 2.525 37 V HA 0.377 4.496 4.120 -0.001 0.000 0.299 37 V C -0.684 175.112 176.094 -0.496 0.000 1.034 37 V CA -0.905 61.004 62.300 -0.652 0.000 0.863 37 V CB 1.857 32.860 31.823 -1.366 0.000 0.999 37 V HN 0.714 nan 8.190 nan 0.000 0.423 38 D N 3.710 123.942 120.400 -0.281 0.000 2.457 38 D HA 0.632 5.271 4.640 -0.001 0.000 0.240 38 D C -0.790 175.443 176.300 -0.112 0.000 1.041 38 D CA -0.362 53.545 54.000 -0.156 0.000 0.861 38 D CB 3.116 43.859 40.800 -0.095 0.000 1.394 38 D HN 0.302 nan 8.370 nan 0.000 0.473 39 L N 1.563 122.748 121.223 -0.064 0.000 2.309 39 L HA 0.496 4.836 4.340 -0.001 0.000 0.282 39 L C -0.458 176.410 176.870 -0.004 0.000 1.036 39 L CA -0.683 54.133 54.840 -0.040 0.000 0.806 39 L CB 1.253 43.276 42.059 -0.060 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.480 124.718 121.223 0.026 0.000 2.346 40 L HA 0.559 4.898 4.340 -0.001 0.000 0.276 40 L C -0.444 176.435 176.870 0.016 0.000 1.006 40 L CA -0.684 54.166 54.840 0.017 0.000 0.817 40 L CB 1.973 44.032 42.059 -0.001 0.000 1.272 40 L HN 0.490 nan 8.230 nan 0.000 0.421 41 K N 3.226 123.584 120.400 -0.069 0.000 2.394 41 K HA 0.278 4.597 4.320 -0.001 0.000 0.260 41 K C -0.345 176.118 176.600 -0.228 0.000 0.967 41 K CA -0.493 55.609 56.287 -0.308 0.000 0.855 41 K CB 0.694 33.077 32.500 -0.196 0.000 1.101 41 K HN 0.658 nan 8.250 nan 0.000 0.433 42 N N 3.273 121.819 118.700 -0.256 0.000 2.716 42 N HA -0.235 4.505 4.740 -0.001 0.000 0.250 42 N C 0.550 176.015 175.510 -0.074 0.000 1.033 42 N CA 1.527 54.499 53.050 -0.130 0.000 0.727 42 N CB -1.207 37.212 38.487 -0.112 0.000 0.950 42 N HN 1.112 nan 8.380 nan 0.000 0.541 43 G N -2.676 106.088 108.800 -0.060 0.000 2.176 43 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 43 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 43 G C 0.005 174.887 174.900 -0.030 0.000 0.979 43 G CA 1.100 46.181 45.100 -0.033 0.000 0.641 43 G HN 1.053 nan 8.290 nan 0.000 0.530 44 E N 0.699 120.877 120.200 -0.037 0.000 2.156 44 E HA 0.718 5.068 4.350 -0.001 0.000 0.279 44 E C 0.349 176.938 176.600 -0.018 0.000 0.965 44 E CA -0.225 56.160 56.400 -0.025 0.000 0.789 44 E CB 0.668 nan 29.700 nan 0.000 1.098 44 E HN 0.678 nan 8.360 nan 0.000 0.397 45 R N 2.750 123.242 120.500 -0.014 0.000 2.458 45 R HA 0.123 4.463 4.340 -0.001 0.000 0.303 45 R C -0.343 175.956 176.300 -0.002 0.000 1.013 45 R CA -0.037 56.056 56.100 -0.012 0.000 1.026 45 R CB -0.228 30.062 30.300 -0.016 0.000 0.948 45 R HN 0.659 nan 8.270 nan 0.000 0.417 46 I N 4.234 124.807 120.570 0.005 0.000 2.496 46 I HA 0.038 4.207 4.170 -0.001 0.000 0.285 46 I C 1.746 177.868 176.117 0.007 0.000 1.080 46 I CA 0.409 61.718 61.300 0.015 0.000 1.404 46 I CB 1.638 39.654 38.000 0.027 0.000 1.403 46 I HN 0.827 nan 8.210 nan 0.000 0.539 47 E N 5.943 126.147 120.200 0.007 0.000 2.086 47 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 47 E C 1.405 178.005 176.600 -0.000 0.000 0.975 47 E CA 0.694 57.096 56.400 0.004 0.000 0.813 47 E CB 0.122 nan 29.700 nan 0.000 0.768 47 E HN 0.461 nan 8.360 nan 0.000 0.457 48 K N 1.503 121.900 120.400 -0.004 0.000 2.307 48 K HA 0.290 4.609 4.320 -0.001 0.000 0.240 48 K C -1.305 175.274 176.600 -0.036 0.000 1.214 48 K CA -0.103 56.174 56.287 -0.017 0.000 1.149 48 K CB -0.517 31.977 32.500 -0.010 0.000 1.668 48 K HN 0.183 nan 8.250 nan 0.000 0.314 49 V N 3.397 123.288 119.914 -0.039 0.000 2.409 49 V HA 0.324 4.444 4.120 -0.001 0.000 0.291 49 V C 0.104 176.113 176.094 -0.143 0.000 1.020 49 V CA -0.832 61.429 62.300 -0.064 0.000 0.848 49 V CB 1.733 33.575 31.823 0.032 0.000 0.990 49 V HN 0.486 nan 8.190 nan 0.000 0.430 50 E N 2.686 122.629 120.200 -0.430 0.000 2.243 50 E HA 0.702 5.051 4.350 -0.001 0.000 0.260 50 E C -1.225 174.944 176.600 -0.718 0.000 0.985 50 E CA -0.778 55.264 56.400 -0.597 0.000 0.858 50 E CB 2.175 31.470 29.700 -0.675 0.000 1.210 50 E HN 0.965 nan 8.360 nan 0.000 0.411 51 H N -2.544 116.214 119.070 -0.519 0.000 2.980 51 H HA 0.410 4.966 4.556 -0.001 0.000 0.367 51 H C -0.743 174.522 175.328 -0.105 0.000 1.206 51 H CA -1.065 54.691 56.048 -0.485 0.000 1.126 51 H CB 0.833 29.896 29.762 -1.165 0.000 1.838 51 H HN 0.403 nan 8.280 nan 0.000 0.552 52 S N 0.760 116.577 115.700 0.196 0.000 2.589 52 S HA 0.088 4.558 4.470 -0.001 0.000 0.265 52 S C -0.277 174.432 174.600 0.183 0.000 1.342 52 S CA -0.692 57.617 58.200 0.181 0.000 1.005 52 S CB 0.351 63.678 63.200 0.211 0.000 0.909 52 S HN 0.677 nan 8.310 nan 0.000 0.555 53 D N 0.931 121.393 120.400 0.103 0.000 2.389 53 D HA 0.150 4.790 4.640 -0.001 0.000 0.247 53 D C 0.152 176.485 176.300 0.055 0.000 1.128 53 D CA -0.327 53.723 54.000 0.084 0.000 0.884 53 D CB 0.448 41.272 40.800 0.040 0.000 1.194 53 D HN 0.497 nan 8.370 nan 0.000 0.441 54 L N 2.153 123.411 121.223 0.057 0.000 2.628 54 L HA 0.002 4.342 4.340 -0.001 0.000 0.274 54 L C 0.257 177.121 176.870 -0.010 0.000 1.209 54 L CA 1.084 55.938 54.840 0.022 0.000 0.930 54 L CB 0.027 42.099 42.059 0.022 0.000 1.183 54 L HN 0.286 nan 8.230 nan 0.000 0.492 55 S N 3.812 119.400 115.700 -0.186 0.000 2.806 55 S HA 0.909 5.379 4.470 -0.001 0.000 0.306 55 S C -1.140 173.227 174.600 -0.387 0.000 1.167 55 S CA -0.399 57.575 58.200 -0.377 0.000 0.847 55 S CB 0.964 63.821 63.200 -0.570 0.000 1.216 55 S HN 0.540 nan 8.310 nan 0.000 0.532 56 F N -0.945 118.801 119.950 -0.341 0.000 2.686 56 F HA 0.795 5.321 4.527 -0.000 0.000 0.311 56 F C -0.359 175.479 175.800 0.064 0.000 1.128 56 F CA -0.949 56.923 58.000 -0.213 0.000 0.946 56 F CB 0.802 39.566 39.000 -0.393 0.000 1.336 56 F HN 0.385 nan 8.300 nan 0.000 0.457 57 S N -0.138 115.760 115.700 0.330 0.000 2.713 57 S HA 0.515 4.985 4.470 -0.001 0.000 0.277 57 S C 1.335 175.940 174.600 0.008 0.000 1.168 57 S CA -0.120 58.182 58.200 0.170 0.000 0.994 57 S CB 1.300 64.577 63.200 0.128 0.000 1.054 57 S HN 1.005 nan 8.310 nan 0.000 0.555 58 K N 1.088 121.429 120.400 -0.098 0.000 2.113 58 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 58 K C 1.136 177.494 176.600 -0.404 0.000 1.047 58 K CA 2.117 58.257 56.287 -0.245 0.000 0.928 58 K CB -1.366 nan 32.500 nan 0.000 0.716 58 K HN 0.842 nan 8.250 nan 0.000 0.446 59 D N -2.917 117.352 120.400 -0.218 0.000 2.338 59 D HA -0.065 4.574 4.640 -0.001 0.000 0.239 59 D C 0.242 176.507 176.300 -0.057 0.000 1.095 59 D CA 0.228 54.131 54.000 -0.162 0.000 0.888 59 D CB -0.729 40.054 40.800 -0.028 0.000 0.899 59 D HN 0.734 nan 8.370 nan 0.000 0.525 60 W N -0.269 121.009 121.300 -0.036 0.000 1.628 60 W HA -0.292 4.367 4.660 -0.000 0.000 0.245 60 W C 0.430 176.731 176.519 -0.362 0.000 0.995 60 W CA 0.487 57.682 57.345 -0.250 0.000 0.424 60 W CB -2.375 26.907 29.460 -0.298 0.000 2.004 60 W HN 0.215 nan 8.180 nan 0.000 1.271 61 S N 0.953 116.652 115.700 -0.001 0.000 2.565 61 S HA 0.561 5.030 4.470 -0.001 0.000 0.276 61 S C -0.149 174.286 174.600 -0.276 0.000 1.326 61 S CA -0.626 57.517 58.200 -0.094 0.000 1.045 61 S CB 0.730 63.946 63.200 0.027 0.000 0.918 61 S HN 0.065 nan 8.310 nan 0.000 0.505 62 F N 1.892 121.601 119.950 -0.403 0.000 2.380 62 F HA 0.517 5.044 4.527 -0.001 0.000 0.325 62 F C 0.332 175.792 175.800 -0.567 0.000 1.136 62 F CA -0.492 57.129 58.000 -0.632 0.000 1.171 62 F CB 0.598 38.920 39.000 -1.131 0.000 1.230 62 F HN 0.755 nan 8.300 nan 0.000 0.554 63 Y N -0.502 119.780 120.300 -0.031 0.000 2.534 63 Y HA 0.827 5.376 4.550 -0.000 0.000 0.345 63 Y C -2.000 174.056 175.900 0.260 0.000 1.031 63 Y CA -1.722 56.432 58.100 0.090 0.000 1.022 63 Y CB 1.189 39.696 38.460 0.078 0.000 1.292 63 Y HN 0.443 nan 8.280 nan 0.000 0.459 64 L N 3.699 125.208 121.223 0.476 0.000 2.445 64 L HA 0.515 4.855 4.340 -0.001 0.000 0.262 64 L C -1.623 175.564 176.870 0.529 0.000 0.974 64 L CA -1.105 53.988 54.840 0.421 0.000 0.822 64 L CB 2.554 44.836 42.059 0.371 0.000 1.339 64 L HN 0.735 nan 8.230 nan 0.000 0.409 65 L N 2.426 123.946 121.223 0.495 0.000 2.287 65 L HA 0.524 4.864 4.340 -0.001 0.000 0.287 65 L C -1.284 175.812 176.870 0.377 0.000 1.022 65 L CA 0.079 55.231 54.840 0.520 0.000 0.814 65 L CB 0.761 43.070 42.059 0.416 0.000 1.217 65 L HN 0.256 nan 8.230 nan 0.000 0.420 66 Y N 5.382 125.860 120.300 0.298 0.000 2.361 66 Y HA 0.632 5.182 4.550 -0.001 0.000 0.332 66 Y C -0.575 175.439 175.900 0.190 0.000 1.101 66 Y CA -0.135 58.075 58.100 0.184 0.000 1.137 66 Y CB 1.454 39.953 38.460 0.065 0.000 1.207 66 Y HN 0.594 nan 8.280 nan 0.000 0.463 67 Y N -1.198 119.189 120.300 0.144 0.000 2.592 67 Y HA 0.730 5.279 4.550 -0.000 0.000 0.334 67 Y C -1.051 174.913 175.900 0.108 0.000 1.136 67 Y CA -1.278 56.867 58.100 0.075 0.000 1.042 67 Y CB 1.689 40.190 38.460 0.070 0.000 1.325 67 Y HN 0.518 nan 8.280 nan 0.000 0.457 68 T N 1.025 115.712 114.554 0.222 0.000 2.923 68 T HA 0.319 4.669 4.350 -0.001 0.000 0.311 68 T C -1.480 173.209 174.700 -0.019 0.000 1.183 68 T CA -0.698 61.452 62.100 0.082 0.000 1.020 68 T CB 1.432 70.269 68.868 -0.051 0.000 1.165 68 T HN 0.792 nan 8.240 nan 0.000 0.482 69 E N 2.420 122.487 120.200 -0.221 0.000 2.384 69 E HA 0.469 4.819 4.350 -0.001 0.000 0.266 69 E C -0.671 175.859 176.600 -0.118 0.000 1.012 69 E CA -0.031 56.042 56.400 -0.546 0.000 0.901 69 E CB 0.495 29.901 29.700 -0.491 0.000 0.967 69 E HN 0.435 nan 8.360 nan 0.000 0.435 70 F N -1.123 118.590 119.950 -0.396 0.000 2.668 70 F HA 0.451 4.977 4.527 -0.001 0.000 0.309 70 F C -1.234 174.439 175.800 -0.213 0.000 1.117 70 F CA -1.302 56.535 58.000 -0.273 0.000 0.951 70 F CB 1.198 39.974 39.000 -0.374 0.000 1.323 70 F HN 0.060 nan 8.300 nan 0.000 0.451 71 T N 3.964 118.287 114.554 -0.386 0.000 2.842 71 T HA 0.492 4.842 4.350 -0.001 0.000 0.308 71 T C -2.811 171.625 174.700 -0.440 0.000 1.041 71 T CA -1.152 60.672 62.100 -0.461 0.000 0.964 71 T CB 1.110 69.863 68.868 -0.192 0.000 0.972 71 T HN 0.376 nan 8.240 nan 0.000 0.460 72 P HA 0.252 nan 4.420 nan 0.000 0.267 72 P C -0.081 177.234 177.300 0.025 0.000 1.200 72 P CA -0.042 62.947 63.100 -0.185 0.000 0.772 72 P CB 0.634 32.292 31.700 -0.070 0.000 0.855 73 T N -0.254 114.404 114.554 0.174 0.000 2.888 73 T HA 0.496 4.846 4.350 -0.001 0.000 0.288 73 T C 1.508 176.295 174.700 0.144 0.000 1.063 73 T CA 0.270 62.442 62.100 0.121 0.000 1.010 73 T CB 0.825 69.753 68.868 0.100 0.000 1.214 73 T HN 0.283 nan 8.240 nan 0.000 0.533 74 E N 1.366 121.620 120.200 0.090 0.000 2.070 74 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 74 E C 1.839 178.490 176.600 0.085 0.000 1.004 74 E CA 2.128 58.573 56.400 0.075 0.000 0.805 74 E CB -0.618 nan 29.700 nan 0.000 0.744 74 E HN 0.630 nan 8.360 nan 0.000 0.451 75 K N 0.405 120.853 120.400 0.080 0.000 2.334 75 K HA 0.006 4.325 4.320 -0.001 0.000 0.195 75 K C -0.403 176.238 176.600 0.069 0.000 1.045 75 K CA 0.396 56.720 56.287 0.062 0.000 1.004 75 K CB -0.084 32.439 32.500 0.038 0.000 0.837 75 K HN 0.243 nan 8.250 nan 0.000 0.510 76 D N 3.122 123.585 120.400 0.105 0.000 2.425 76 D HA 0.077 4.717 4.640 -0.001 0.000 0.247 76 D C -0.460 175.900 176.300 0.099 0.000 1.147 76 D CA 0.449 54.480 54.000 0.051 0.000 0.879 76 D CB 0.901 41.755 40.800 0.090 0.000 1.179 76 D HN 0.194 nan 8.370 nan 0.000 0.456 77 E N 1.456 121.620 120.200 -0.060 0.000 2.191 77 E HA 0.405 4.755 4.350 -0.001 0.000 0.274 77 E C -0.776 175.728 176.600 -0.160 0.000 0.948 77 E CA -0.672 55.758 56.400 0.050 0.000 0.802 77 E CB 1.472 31.196 29.700 0.041 0.000 1.137 77 E HN 0.350 nan 8.360 nan 0.000 0.397 78 Y N 0.070 120.545 120.300 0.292 0.000 2.570 78 Y HA 0.692 5.242 4.550 -0.000 0.000 0.345 78 Y C -0.071 175.934 175.900 0.175 0.000 1.014 78 Y CA -0.756 57.449 58.100 0.176 0.000 1.063 78 Y CB 2.342 40.837 38.460 0.058 0.000 1.272 78 Y HN 0.617 nan 8.280 nan 0.000 0.477 79 A N 0.359 123.315 122.820 0.227 0.000 2.609 79 A HA 0.682 5.002 4.320 -0.001 0.000 0.291 79 A C -1.897 175.731 177.584 0.074 0.000 1.096 79 A CA -0.734 51.394 52.037 0.151 0.000 0.684 79 A CB 1.161 20.218 19.000 0.096 0.000 1.282 79 A HN 0.835 nan 8.150 nan 0.000 0.412 80 c N 0.745 119.377 118.600 0.053 0.000 2.379 80 c HA 0.846 5.416 4.570 -0.001 0.000 0.323 80 c C -0.025 174.052 174.090 -0.022 0.000 1.262 80 c CA -0.464 55.862 56.329 -0.005 0.000 1.581 80 c CB 0.503 43.012 42.510 -0.001 0.000 2.221 80 c HN 0.893 nan 8.230 nan 0.000 0.497 81 R N 4.682 125.144 120.500 -0.062 0.000 2.393 81 R HA 0.770 5.109 4.340 -0.001 0.000 0.315 81 R C -1.766 174.464 176.300 -0.115 0.000 0.952 81 R CA -0.329 55.730 56.100 -0.067 0.000 0.842 81 R CB 1.406 31.673 30.300 -0.055 0.000 1.163 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.184 124.036 119.914 -0.103 0.000 2.540 82 V HA 0.411 4.531 4.120 -0.001 0.000 0.302 82 V C -0.698 175.339 176.094 -0.095 0.000 1.035 82 V CA -0.921 61.294 62.300 -0.142 0.000 0.873 82 V CB 2.079 33.808 31.823 -0.156 0.000 0.992 82 V HN 0.856 nan 8.190 nan 0.000 0.428 83 N N 2.438 121.077 118.700 -0.101 0.000 2.284 83 N HA 0.637 5.377 4.740 -0.001 0.000 0.300 83 N C -1.214 174.292 175.510 -0.007 0.000 1.047 83 N CA -0.690 52.329 53.050 -0.051 0.000 0.821 83 N CB 1.523 39.975 38.487 -0.059 0.000 1.337 83 N HN 0.827 nan 8.380 nan 0.000 0.482 84 H N 1.097 120.108 119.070 -0.099 0.000 3.064 84 H HA 0.117 4.672 4.556 -0.000 0.000 0.352 84 H C 0.123 175.431 175.328 -0.033 0.000 1.260 84 H CA -0.547 55.450 56.048 -0.086 0.000 1.160 84 H CB 1.819 31.517 29.762 -0.107 0.000 1.879 84 H HN 0.354 nan 8.280 nan 0.000 0.544 85 V N 3.042 122.636 119.914 -0.533 0.000 2.546 85 V HA -0.251 3.869 4.120 -0.001 0.000 0.254 85 V C 2.116 178.171 176.094 -0.064 0.000 1.076 85 V CA 3.151 65.292 62.300 -0.264 0.000 1.087 85 V CB -0.623 31.030 31.823 -0.283 0.000 0.674 85 V HN 0.905 nan 8.190 nan 0.000 0.470 86 T N -2.278 112.334 114.554 0.096 0.000 3.085 86 T HA 0.133 4.483 4.350 -0.001 0.000 0.263 86 T C 0.533 175.298 174.700 0.108 0.000 1.127 86 T CA 0.304 62.507 62.100 0.172 0.000 1.103 86 T CB -0.347 68.702 68.868 0.301 0.000 0.921 86 T HN 0.376 nan 8.240 nan 0.000 0.510 87 L N 2.299 123.573 121.223 0.085 0.000 2.305 87 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 87 L C 1.408 178.291 176.870 0.022 0.000 1.013 87 L CA -0.698 54.173 54.840 0.050 0.000 0.819 87 L CB 1.891 43.978 42.059 0.046 0.000 1.227 87 L HN 0.142 nan 8.230 nan 0.000 0.417 88 S N 1.263 116.973 115.700 0.017 0.000 2.461 88 S HA 0.078 4.548 4.470 -0.001 0.000 0.228 88 S C 0.649 175.250 174.600 0.002 0.000 1.005 88 S CA 0.172 58.376 58.200 0.007 0.000 0.942 88 S CB 0.131 63.336 63.200 0.009 0.000 0.776 88 S HN 0.624 nan 8.310 nan 0.000 0.514 89 Q N 1.207 121.009 119.800 0.003 0.000 2.397 89 Q HA 0.555 4.895 4.340 -0.001 0.000 0.275 89 Q C -3.132 172.865 176.000 -0.005 0.000 1.090 89 Q CA -2.393 53.408 55.803 -0.002 0.000 0.809 89 Q CB 1.438 30.176 28.738 0.001 0.000 1.362 89 Q HN 0.104 nan 8.270 nan 0.000 0.431 90 P HA 0.064 nan 4.420 nan 0.000 0.268 90 P C -0.604 176.688 177.300 -0.014 0.000 1.205 90 P CA -0.145 62.943 63.100 -0.020 0.000 0.771 90 P CB 0.512 32.196 31.700 -0.027 0.000 0.858 91 K N 3.388 123.777 120.400 -0.019 0.000 2.240 91 K HA 0.469 4.789 4.320 -0.001 0.000 0.271 91 K C -1.118 175.476 176.600 -0.011 0.000 1.018 91 K CA -0.267 56.014 56.287 -0.010 0.000 0.874 91 K CB -0.024 32.471 32.500 -0.009 0.000 1.098 91 K HN 0.324 nan 8.250 nan 0.000 0.458 92 I N 4.766 125.338 120.570 0.003 0.000 2.362 92 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 92 I C -0.882 175.254 176.117 0.031 0.000 0.994 92 I CA -1.190 60.117 61.300 0.012 0.000 1.158 92 I CB 1.959 39.966 38.000 0.012 0.000 1.315 92 I HN 0.228 nan 8.210 nan 0.000 0.451 93 V N 6.820 126.762 119.914 0.047 0.000 2.350 93 V HA 0.298 4.417 4.120 -0.001 0.000 0.285 93 V C 0.089 176.250 176.094 0.112 0.000 1.014 93 V CA -0.966 61.379 62.300 0.076 0.000 0.831 93 V CB 1.352 33.226 31.823 0.085 0.000 1.000 93 V HN 0.629 nan 8.190 nan 0.000 0.433 94 K N 3.309 123.779 120.400 0.117 0.000 2.326 94 K HA 0.137 4.457 4.320 -0.001 0.000 0.275 94 K C -0.387 176.361 176.600 0.246 0.000 1.018 94 K CA -0.415 55.969 56.287 0.162 0.000 0.962 94 K CB 0.981 33.549 32.500 0.114 0.000 0.953 94 K HN 0.658 nan 8.250 nan 0.000 0.475 95 W N 4.030 125.392 121.300 0.104 0.000 2.308 95 W HA -0.000 4.659 4.660 -0.001 0.000 0.324 95 W C -0.415 176.178 176.519 0.124 0.000 1.387 95 W CA 0.023 57.441 57.345 0.122 0.000 1.250 95 W CB 0.249 29.797 29.460 0.148 0.000 1.257 95 W HN 0.440 nan 8.180 nan 0.000 0.554 96 D N 5.485 125.723 120.400 -0.270 0.000 2.471 96 D HA 0.229 4.869 4.640 -0.001 0.000 0.245 96 D C 1.225 177.134 176.300 -0.650 0.000 1.116 96 D CA -0.436 53.319 54.000 -0.408 0.000 0.853 96 D CB 1.050 41.768 40.800 -0.136 0.000 1.123 96 D HN 0.560 nan 8.370 nan 0.000 0.540 97 R N 2.169 122.112 120.500 -0.928 0.000 2.198 97 R HA -0.215 4.125 4.340 -0.001 0.000 0.258 97 R C 0.222 176.430 176.300 -0.153 0.000 1.173 97 R CA 1.354 57.077 56.100 -0.630 0.000 0.991 97 R CB -0.025 30.012 30.300 -0.439 0.000 0.879 97 R HN 0.346 nan 8.270 nan 0.000 0.460 98 D N -0.268 120.057 120.400 -0.125 0.000 3.058 98 D HA 0.262 4.902 4.640 -0.001 0.000 0.272 98 D C -0.327 175.975 176.300 0.004 0.000 1.350 98 D CA 0.045 54.030 54.000 -0.026 0.000 0.863 98 D CB 0.248 41.029 40.800 -0.030 0.000 1.064 98 D HN 0.005 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.629 119.600 0.048 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.346 55.300 0.076 0.000 0.988 99 M CB 0.000 32.638 32.600 0.063 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411