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 1zvs_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.166 176.117 0.082 0.000 1.063 1 I CA 0.000 61.307 61.300 0.012 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 Q N 4.031 123.912 119.800 0.134 0.000 2.303 2 Q HA 0.457 4.797 4.340 -0.000 0.000 0.257 2 Q C -0.738 175.362 176.000 0.167 0.000 0.941 2 Q CA -0.413 55.522 55.803 0.220 0.000 0.931 2 Q CB 1.884 30.752 28.738 0.216 0.000 1.215 2 Q HN 0.183 nan 8.270 nan 0.000 0.437 3 R N 1.321 121.936 120.500 0.191 0.000 2.460 3 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 3 R C -0.153 176.166 176.300 0.032 0.000 0.968 3 R CA -0.475 55.695 56.100 0.115 0.000 0.889 3 R CB 1.796 32.173 30.300 0.128 0.000 1.123 3 R HN 0.432 nan 8.270 nan 0.000 0.455 4 T N 4.438 118.985 114.554 -0.012 0.000 2.869 4 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 4 T C -2.042 172.615 174.700 -0.072 0.000 0.987 4 T CA -1.623 60.408 62.100 -0.116 0.000 1.109 4 T CB 0.744 69.584 68.868 -0.046 0.000 0.932 4 T HN 0.348 nan 8.240 nan 0.000 0.518 5 P HA 0.201 nan 4.420 nan 0.000 0.269 5 P C -1.108 176.172 177.300 -0.032 0.000 1.209 5 P CA -0.276 62.781 63.100 -0.072 0.000 0.776 5 P CB 0.566 32.025 31.700 -0.401 0.000 0.876 6 K N 3.053 123.472 120.400 0.032 0.000 2.263 6 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 6 K C 0.247 176.859 176.600 0.019 0.000 1.033 6 K CA -0.653 55.654 56.287 0.033 0.000 0.884 6 K CB 0.749 33.289 32.500 0.066 0.000 1.107 6 K HN 0.368 nan 8.250 nan 0.000 0.460 7 I N 1.863 122.446 120.570 0.022 0.000 2.612 7 I HA 0.262 4.431 4.170 -0.000 0.000 0.295 7 I C 0.002 176.197 176.117 0.129 0.000 1.011 7 I CA -0.425 60.903 61.300 0.047 0.000 1.326 7 I CB 0.909 38.923 38.000 0.024 0.000 1.427 7 I HN 0.603 nan 8.210 nan 0.000 0.537 8 Q N 3.299 123.227 119.800 0.213 0.000 2.418 8 Q HA 0.380 4.720 4.340 -0.000 0.000 0.240 8 Q C -1.604 174.671 176.000 0.457 0.000 0.859 8 Q CA -0.333 55.663 55.803 0.322 0.000 0.916 8 Q CB 2.822 31.784 28.738 0.373 0.000 1.448 8 Q HN 0.468 nan 8.270 nan 0.000 0.439 9 V N 3.158 123.309 119.914 0.395 0.000 2.630 9 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 9 V C -0.691 175.721 176.094 0.529 0.000 1.046 9 V CA -0.499 61.986 62.300 0.308 0.000 0.934 9 V CB 0.811 32.768 31.823 0.223 0.000 1.003 9 V HN 0.767 nan 8.190 nan 0.000 0.451 10 Y N 0.492 120.846 120.300 0.090 0.000 2.851 10 Y HA 0.650 5.200 4.550 -0.000 0.000 0.359 10 Y C -0.544 175.284 175.900 -0.120 0.000 1.231 10 Y CA -1.228 56.973 58.100 0.168 0.000 1.106 10 Y CB 0.504 39.075 38.460 0.186 0.000 1.409 10 Y HN 0.606 nan 8.280 nan 0.000 0.454 11 S N 0.502 116.279 115.700 0.128 0.000 2.608 11 S HA 0.488 4.957 4.470 -0.000 0.000 0.291 11 S C 0.706 175.384 174.600 0.130 0.000 1.146 11 S CA -0.490 57.693 58.200 -0.028 0.000 1.043 11 S CB 2.312 65.603 63.200 0.151 0.000 1.037 11 S HN 1.034 nan 8.310 nan 0.000 0.520 12 R N 0.534 121.051 120.500 0.028 0.000 2.096 12 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 12 R C 0.013 176.182 176.300 -0.218 0.000 1.127 12 R CA 1.226 57.258 56.100 -0.113 0.000 0.968 12 R CB -0.093 30.066 30.300 -0.236 0.000 0.861 12 R HN 0.759 nan 8.270 nan 0.000 0.440 13 H N -0.556 118.629 119.070 0.191 0.000 2.670 13 H HA 0.359 4.915 4.556 -0.000 0.000 0.361 13 H C -2.375 173.062 175.328 0.181 0.000 1.169 13 H CA -2.902 53.240 56.048 0.157 0.000 1.198 13 H CB 1.388 31.226 29.762 0.126 0.000 1.700 13 H HN -0.009 nan 8.280 nan 0.000 0.542 14 P HA -0.012 nan 4.420 nan 0.000 0.262 14 P C -0.534 176.912 177.300 0.243 0.000 1.182 14 P CA 0.144 63.383 63.100 0.231 0.000 0.761 14 P CB 0.338 32.133 31.700 0.158 0.000 0.795 15 A N 3.311 126.309 122.820 0.298 0.000 2.520 15 A HA 0.141 4.461 4.320 -0.000 0.000 0.245 15 A C 0.359 178.042 177.584 0.165 0.000 1.072 15 A CA 0.311 52.538 52.037 0.316 0.000 0.761 15 A CB -0.407 18.862 19.000 0.447 0.000 1.004 15 A HN 0.605 nan 8.150 nan 0.000 0.499 16 E N 2.676 122.942 120.200 0.111 0.000 2.373 16 E HA 0.156 4.506 4.350 -0.000 0.000 0.251 16 E C -0.009 176.605 176.600 0.022 0.000 0.923 16 E CA -0.651 55.779 56.400 0.051 0.000 0.798 16 E CB 0.294 30.010 29.700 0.026 0.000 1.303 16 E HN 0.711 nan 8.360 nan 0.000 0.412 17 N N 2.794 121.515 118.700 0.035 0.000 2.655 17 N HA -0.212 4.528 4.740 -0.000 0.000 0.204 17 N C 0.757 176.264 175.510 -0.004 0.000 1.089 17 N CA 1.590 54.655 53.050 0.026 0.000 0.946 17 N CB 0.233 38.737 38.487 0.029 0.000 0.956 17 N HN 0.649 nan 8.380 nan 0.000 0.454 18 G N -1.324 107.459 108.800 -0.029 0.000 2.453 18 G HA2 0.036 3.996 3.960 -0.000 0.000 0.184 18 G HA3 0.036 3.996 3.960 -0.000 0.000 0.184 18 G C 0.394 175.250 174.900 -0.074 0.000 1.342 18 G CA -0.221 44.852 45.100 -0.043 0.000 0.771 18 G HN 0.061 nan 8.290 nan 0.000 0.956 19 K N 1.357 121.710 120.400 -0.080 0.000 2.102 19 K HA 0.645 4.965 4.320 -0.000 0.000 0.244 19 K C 0.362 176.864 176.600 -0.163 0.000 1.021 19 K CA -0.150 56.079 56.287 -0.096 0.000 0.913 19 K CB 1.001 33.461 32.500 -0.066 0.000 1.062 19 K HN 0.061 nan 8.250 nan 0.000 0.485 20 S N 1.160 116.765 115.700 -0.158 0.000 2.576 20 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 20 S C 0.059 174.537 174.600 -0.204 0.000 1.339 20 S CA -0.451 57.615 58.200 -0.223 0.000 1.039 20 S CB 0.313 63.399 63.200 -0.189 0.000 0.902 20 S HN 0.511 nan 8.310 nan 0.000 0.516 21 N N -0.386 118.138 118.700 -0.293 0.000 3.506 21 N HA 0.555 5.295 4.740 -0.000 0.000 0.331 21 N C -2.059 173.368 175.510 -0.138 0.000 1.631 21 N CA -0.604 52.397 53.050 -0.080 0.000 0.786 21 N CB 0.782 39.254 38.487 -0.025 0.000 2.023 21 N HN 0.421 nan 8.380 nan 0.000 0.621 22 F N 1.028 121.119 119.950 0.234 0.000 2.585 22 F HA 0.421 4.948 4.527 -0.000 0.000 0.319 22 F C -0.504 175.192 175.800 -0.173 0.000 1.165 22 F CA -0.683 57.376 58.000 0.099 0.000 0.949 22 F CB 1.412 40.422 39.000 0.017 0.000 1.218 22 F HN 0.190 nan 8.300 nan 0.000 0.453 23 L N 5.936 126.962 121.223 -0.328 0.000 2.260 23 L HA 0.503 4.842 4.340 -0.000 0.000 0.289 23 L C -0.795 175.815 176.870 -0.433 0.000 1.057 23 L CA -0.161 54.155 54.840 -0.874 0.000 0.811 23 L CB -0.031 41.169 42.059 -1.432 0.000 1.184 23 L HN 0.424 nan 8.230 nan 0.000 0.429 24 N N 4.004 122.389 118.700 -0.525 0.000 2.361 24 N HA 0.395 5.135 4.740 -0.000 0.000 0.302 24 N C -1.293 173.946 175.510 -0.451 0.000 1.074 24 N CA -0.342 52.437 53.050 -0.451 0.000 0.850 24 N CB 1.920 39.971 38.487 -0.725 0.000 1.228 24 N HN 0.619 nan 8.380 nan 0.000 0.491 25 c N 3.166 121.703 118.600 -0.105 0.000 2.344 25 c HA 0.403 4.973 4.570 -0.000 0.000 0.326 25 c C -1.017 173.226 174.090 0.255 0.000 1.201 25 c CA -0.748 55.602 56.329 0.036 0.000 1.410 25 c CB -1.169 41.350 42.510 0.015 0.000 2.070 25 c HN 0.692 nan 8.230 nan 0.000 0.445 26 Y N 7.152 127.582 120.300 0.218 0.000 2.504 26 Y HA 0.533 5.083 4.550 -0.000 0.000 0.339 26 Y C 0.091 176.142 175.900 0.252 0.000 0.974 26 Y CA -0.603 57.681 58.100 0.306 0.000 1.232 26 Y CB 0.866 39.584 38.460 0.430 0.000 1.108 26 Y HN 0.681 nan 8.280 nan 0.000 0.509 27 V N 3.286 123.132 119.914 -0.114 0.000 2.481 27 V HA 0.944 5.064 4.120 -0.000 0.000 0.286 27 V C -0.335 175.704 176.094 -0.091 0.000 1.042 27 V CA -0.121 62.080 62.300 -0.166 0.000 0.928 27 V CB 0.901 32.570 31.823 -0.257 0.000 0.986 27 V HN 0.803 nan 8.190 nan 0.000 0.462 28 S N 1.340 117.102 115.700 0.104 0.000 2.611 28 S HA 0.747 5.217 4.470 -0.000 0.000 0.268 28 S C 0.414 175.261 174.600 0.412 0.000 1.156 28 S CA 0.046 58.453 58.200 0.345 0.000 0.817 28 S CB 0.943 64.084 63.200 -0.099 0.000 1.122 28 S HN 2.650 nan 8.310 nan 0.000 0.466 29 G N 0.545 109.508 108.800 0.271 0.000 2.221 29 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.265 29 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.265 29 G C -0.316 174.720 174.900 0.227 0.000 1.041 29 G CA 0.649 45.853 45.100 0.175 0.000 0.807 29 G HN 1.759 nan 8.290 nan 0.000 0.502 30 F N -1.339 118.691 119.950 0.134 0.000 2.541 30 F HA 0.926 5.453 4.527 -0.000 0.000 0.331 30 F C -0.044 175.957 175.800 0.335 0.000 1.057 30 F CA -2.296 55.768 58.000 0.106 0.000 0.975 30 F CB 1.607 40.580 39.000 -0.046 0.000 1.246 30 F HN 0.287 nan 8.300 nan 0.000 0.484 31 H N 1.038 120.310 119.070 0.337 0.000 3.123 31 H HA 0.310 4.866 4.556 -0.000 0.000 0.346 31 H C -3.261 172.306 175.328 0.398 0.000 1.138 31 H CA -1.558 54.716 56.048 0.376 0.000 1.273 31 H CB 2.943 32.837 29.762 0.220 0.000 1.926 31 H HN 0.529 nan 8.280 nan 0.000 0.524 32 P HA -0.010 nan 4.420 nan 0.000 0.280 32 P C 0.634 177.878 177.300 -0.093 0.000 1.278 32 P CA 0.038 62.787 63.100 -0.585 0.000 0.787 32 P CB 0.714 32.182 31.700 -0.387 0.000 1.163 33 S N -2.913 112.508 115.700 -0.465 0.000 2.558 33 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 33 S C 0.518 175.060 174.600 -0.097 0.000 0.975 33 S CA -0.063 57.832 58.200 -0.508 0.000 0.912 33 S CB -0.713 61.589 63.200 -1.497 0.000 0.776 33 S HN 0.306 nan 8.310 nan 0.000 0.526 34 D N 1.888 122.205 120.400 -0.137 0.000 2.434 34 D HA 0.318 4.958 4.640 -0.000 0.000 0.252 34 D C -0.490 175.759 176.300 -0.086 0.000 1.185 34 D CA 0.695 54.619 54.000 -0.126 0.000 0.886 34 D CB 0.637 41.327 40.800 -0.182 0.000 1.148 34 D HN 0.414 nan 8.370 nan 0.000 0.483 35 I N 1.417 121.960 120.570 -0.045 0.000 2.787 35 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 35 I C -1.415 174.657 176.117 -0.076 0.000 1.365 35 I CA -0.597 60.664 61.300 -0.064 0.000 1.029 35 I CB 2.473 40.423 38.000 -0.084 0.000 1.313 35 I HN 0.142 nan 8.210 nan 0.000 0.431 36 E N 6.091 126.223 120.200 -0.114 0.000 2.176 36 E HA 0.619 4.969 4.350 -0.000 0.000 0.267 36 E C -1.925 174.543 176.600 -0.220 0.000 0.893 36 E CA -0.615 55.717 56.400 -0.113 0.000 0.761 36 E CB 2.158 31.809 29.700 -0.082 0.000 1.133 36 E HN 0.389 nan 8.360 nan 0.000 0.409 37 V N 4.760 124.460 119.914 -0.356 0.000 2.531 37 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 37 V C -0.576 175.269 176.094 -0.415 0.000 1.034 37 V CA -0.865 61.077 62.300 -0.597 0.000 0.865 37 V CB 1.926 32.882 31.823 -1.444 0.000 0.995 37 V HN 0.708 nan 8.190 nan 0.000 0.424 38 D N 3.080 123.331 120.400 -0.249 0.000 2.374 38 D HA 0.678 5.318 4.640 -0.000 0.000 0.239 38 D C -1.133 175.110 176.300 -0.094 0.000 0.991 38 D CA -0.433 53.494 54.000 -0.121 0.000 0.960 38 D CB 2.760 43.517 40.800 -0.073 0.000 1.284 38 D HN 0.196 nan 8.370 nan 0.000 0.512 39 L N 1.285 122.485 121.223 -0.038 0.000 2.372 39 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 39 L C -0.803 176.072 176.870 0.008 0.000 0.988 39 L CA -0.355 54.473 54.840 -0.020 0.000 0.833 39 L CB 1.358 43.406 42.059 -0.018 0.000 1.236 39 L HN 0.195 nan 8.230 nan 0.000 0.410 40 L N 3.159 124.392 121.223 0.017 0.000 2.334 40 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 40 L C -0.039 176.819 176.870 -0.020 0.000 1.036 40 L CA -0.796 54.046 54.840 0.004 0.000 0.807 40 L CB 1.621 43.673 42.059 -0.012 0.000 1.231 40 L HN 0.506 nan 8.230 nan 0.000 0.438 41 K N 2.968 123.312 120.400 -0.093 0.000 2.464 41 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 41 K C 0.045 176.506 176.600 -0.232 0.000 1.000 41 K CA -0.344 55.762 56.287 -0.301 0.000 0.951 41 K CB 0.406 32.813 32.500 -0.155 0.000 1.183 41 K HN 0.690 nan 8.250 nan 0.000 0.445 42 N N 2.502 121.046 118.700 -0.260 0.000 2.946 42 N HA -0.244 4.496 4.740 -0.000 0.000 0.223 42 N C 0.628 176.093 175.510 -0.076 0.000 0.850 42 N CA 1.980 54.946 53.050 -0.139 0.000 1.057 42 N CB -0.703 37.714 38.487 -0.117 0.000 1.020 42 N HN 0.857 nan 8.380 nan 0.000 0.616 43 G N -0.371 108.387 108.800 -0.069 0.000 3.685 43 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 43 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 43 G C -0.494 174.387 174.900 -0.032 0.000 0.987 43 G CA -0.040 45.036 45.100 -0.039 0.000 0.884 43 G HN 0.307 nan 8.290 nan 0.000 0.406 44 E N 1.785 121.965 120.200 -0.034 0.000 2.338 44 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 44 E C 0.266 176.856 176.600 -0.015 0.000 1.029 44 E CA -0.638 55.749 56.400 -0.022 0.000 0.872 44 E CB 0.680 30.370 29.700 -0.018 0.000 1.015 44 E HN 0.522 nan 8.360 nan 0.000 0.417 45 R N 3.361 123.855 120.500 -0.010 0.000 2.402 45 R HA 0.134 4.474 4.340 -0.000 0.000 0.331 45 R C -0.002 176.302 176.300 0.007 0.000 1.040 45 R CA -0.165 55.933 56.100 -0.004 0.000 0.980 45 R CB -0.493 29.802 30.300 -0.007 0.000 0.967 45 R HN 0.407 nan 8.270 nan 0.000 0.440 46 I N 2.569 123.149 120.570 0.018 0.000 3.094 46 I HA -0.208 3.962 4.170 -0.000 0.000 0.291 46 I C 1.327 177.458 176.117 0.023 0.000 1.250 46 I CA 0.687 62.007 61.300 0.033 0.000 1.401 46 I CB 0.446 38.479 38.000 0.055 0.000 1.343 46 I HN 0.754 nan 8.210 nan 0.000 0.599 47 E N 3.186 123.400 120.200 0.023 0.000 2.110 47 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 47 E C 1.394 177.998 176.600 0.006 0.000 0.944 47 E CA 0.062 56.470 56.400 0.014 0.000 0.899 47 E CB -0.012 29.696 29.700 0.012 0.000 0.907 47 E HN 0.434 nan 8.360 nan 0.000 0.473 48 K N 1.580 121.982 120.400 0.004 0.000 2.589 48 K HA -0.036 4.284 4.320 -0.000 0.000 0.195 48 K C -0.073 176.500 176.600 -0.045 0.000 1.042 48 K CA -0.010 56.269 56.287 -0.014 0.000 0.940 48 K CB -0.252 32.248 32.500 -0.000 0.000 0.776 48 K HN -0.033 nan 8.250 nan 0.000 0.487 49 V N 2.575 122.470 119.914 -0.031 0.000 2.678 49 V HA -0.174 3.946 4.120 -0.000 0.000 0.304 49 V C 0.793 176.804 176.094 -0.138 0.000 1.086 49 V CA 1.118 63.385 62.300 -0.055 0.000 1.246 49 V CB 0.096 31.935 31.823 0.027 0.000 0.861 49 V HN 0.275 nan 8.190 nan 0.000 0.491 50 E N 3.304 123.286 120.200 -0.363 0.000 2.568 50 E HA 0.787 5.137 4.350 -0.000 0.000 0.242 50 E C -1.068 175.150 176.600 -0.635 0.000 0.945 50 E CA -0.803 55.239 56.400 -0.598 0.000 0.918 50 E CB 1.995 31.141 29.700 -0.923 0.000 1.386 50 E HN 1.004 nan 8.360 nan 0.000 0.426 51 H N -2.503 116.230 119.070 -0.563 0.000 3.024 51 H HA 0.296 4.852 4.556 -0.000 0.000 0.324 51 H C -1.350 173.986 175.328 0.014 0.000 1.347 51 H CA -0.982 54.821 56.048 -0.407 0.000 1.182 51 H CB 0.240 29.413 29.762 -0.983 0.000 1.889 51 H HN 0.375 nan 8.280 nan 0.000 0.528 52 S N 0.165 116.069 115.700 0.340 0.000 2.617 52 S HA 0.330 4.800 4.470 -0.000 0.000 0.269 52 S C -0.647 174.131 174.600 0.297 0.000 1.292 52 S CA -0.609 57.754 58.200 0.272 0.000 1.010 52 S CB 0.367 63.694 63.200 0.211 0.000 0.944 52 S HN 0.705 nan 8.310 nan 0.000 0.536 53 D N 1.293 121.800 120.400 0.179 0.000 2.390 53 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 53 D C 0.110 176.450 176.300 0.067 0.000 1.144 53 D CA -0.628 53.452 54.000 0.134 0.000 0.880 53 D CB -0.045 40.803 40.800 0.081 0.000 1.182 53 D HN 0.457 nan 8.370 nan 0.000 0.451 54 L N 1.863 123.110 121.223 0.040 0.000 2.667 54 L HA 0.078 4.418 4.340 -0.000 0.000 0.296 54 L C 0.271 177.127 176.870 -0.024 0.000 1.252 54 L CA 1.256 56.103 54.840 0.012 0.000 0.891 54 L CB 0.045 42.114 42.059 0.017 0.000 1.141 54 L HN 0.575 nan 8.230 nan 0.000 0.501 55 S N 3.208 118.815 115.700 -0.156 0.000 2.643 55 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 55 S C -1.296 172.962 174.600 -0.570 0.000 1.166 55 S CA -0.380 57.580 58.200 -0.400 0.000 0.815 55 S CB 0.791 63.687 63.200 -0.507 0.000 1.139 55 S HN 0.609 nan 8.310 nan 0.000 0.472 56 F N 0.294 119.983 119.950 -0.435 0.000 2.645 56 F HA 0.826 5.353 4.527 -0.000 0.000 0.310 56 F C -0.092 175.761 175.800 0.088 0.000 1.102 56 F CA -0.859 56.961 58.000 -0.300 0.000 0.952 56 F CB 0.926 39.687 39.000 -0.399 0.000 1.326 56 F HN 0.554 nan 8.300 nan 0.000 0.456 57 S N 0.599 116.550 115.700 0.418 0.000 2.681 57 S HA 0.290 4.760 4.470 -0.000 0.000 0.270 57 S C 0.898 175.523 174.600 0.040 0.000 1.209 57 S CA -0.579 57.758 58.200 0.229 0.000 0.988 57 S CB 1.071 64.370 63.200 0.165 0.000 1.006 57 S HN 0.820 nan 8.310 nan 0.000 0.558 58 K N 0.902 121.254 120.400 -0.080 0.000 2.293 58 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 58 K C 0.440 176.815 176.600 -0.375 0.000 1.045 58 K CA 1.831 57.980 56.287 -0.230 0.000 0.933 58 K CB -1.179 31.226 32.500 -0.158 0.000 0.736 58 K HN 0.843 nan 8.250 nan 0.000 0.463 59 D N -1.621 118.639 120.400 -0.234 0.000 2.388 59 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 59 D C -0.253 175.970 176.300 -0.128 0.000 1.133 59 D CA -0.565 53.309 54.000 -0.209 0.000 0.831 59 D CB -0.519 40.246 40.800 -0.057 0.000 0.962 59 D HN 0.413 nan 8.370 nan 0.000 0.502 60 W N -0.351 120.878 121.300 -0.118 0.000 2.525 60 W HA -0.234 4.426 4.660 0.000 0.000 0.288 60 W C -0.289 175.919 176.519 -0.518 0.000 1.125 60 W CA 0.046 57.149 57.345 -0.403 0.000 0.538 60 W CB -2.459 26.750 29.460 -0.419 0.000 2.165 60 W HN -0.098 nan 8.180 nan 0.000 1.258 61 S N 0.559 116.188 115.700 -0.118 0.000 2.562 61 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 61 S C -0.167 174.273 174.600 -0.267 0.000 1.281 61 S CA -0.607 57.496 58.200 -0.161 0.000 1.045 61 S CB 0.641 63.843 63.200 0.003 0.000 0.962 61 S HN 0.071 nan 8.310 nan 0.000 0.503 62 F N 2.111 121.873 119.950 -0.314 0.000 2.371 62 F HA 0.526 5.053 4.527 -0.000 0.000 0.329 62 F C 0.050 175.484 175.800 -0.610 0.000 1.107 62 F CA -0.661 57.034 58.000 -0.509 0.000 1.137 62 F CB 0.761 39.317 39.000 -0.739 0.000 1.214 62 F HN 0.589 nan 8.300 nan 0.000 0.536 63 Y N 0.409 120.731 120.300 0.036 0.000 2.441 63 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 63 Y C -2.038 174.053 175.900 0.320 0.000 1.061 63 Y CA -1.744 56.486 58.100 0.217 0.000 1.032 63 Y CB 0.540 39.083 38.460 0.137 0.000 1.266 63 Y HN 0.459 nan 8.280 nan 0.000 0.441 64 L N 4.287 125.837 121.223 0.544 0.000 2.333 64 L HA 0.664 5.004 4.340 -0.000 0.000 0.263 64 L C -1.392 175.767 176.870 0.482 0.000 1.014 64 L CA -1.372 53.723 54.840 0.424 0.000 0.820 64 L CB 2.387 44.666 42.059 0.368 0.000 1.352 64 L HN 0.733 nan 8.230 nan 0.000 0.421 65 L N 1.405 122.872 121.223 0.407 0.000 2.362 65 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 65 L C -1.606 175.450 176.870 0.310 0.000 0.998 65 L CA -0.094 55.023 54.840 0.461 0.000 0.820 65 L CB 1.305 43.599 42.059 0.392 0.000 1.270 65 L HN 0.252 nan 8.230 nan 0.000 0.415 66 Y N 5.794 126.250 120.300 0.261 0.000 2.402 66 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 66 Y C -0.850 175.122 175.900 0.120 0.000 0.960 66 Y CA -0.516 57.681 58.100 0.162 0.000 1.228 66 Y CB 0.792 39.287 38.460 0.059 0.000 1.120 66 Y HN 0.541 nan 8.280 nan 0.000 0.491 67 Y N 0.091 120.411 120.300 0.033 0.000 2.377 67 Y HA 0.820 5.370 4.550 -0.000 0.000 0.339 67 Y C -0.356 175.585 175.900 0.067 0.000 1.011 67 Y CA -1.636 56.457 58.100 -0.012 0.000 1.093 67 Y CB 1.650 40.041 38.460 -0.116 0.000 1.201 67 Y HN 0.409 nan 8.280 nan 0.000 0.455 68 T N 2.643 117.292 114.554 0.159 0.000 2.916 68 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 68 T C -1.295 173.544 174.700 0.230 0.000 1.031 68 T CA -0.731 61.447 62.100 0.131 0.000 0.993 68 T CB 1.103 69.976 68.868 0.008 0.000 1.045 68 T HN 0.864 nan 8.240 nan 0.000 0.454 69 E N 3.654 123.957 120.200 0.172 0.000 2.351 69 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 69 E C -0.742 175.861 176.600 0.004 0.000 1.031 69 E CA -0.164 56.152 56.400 -0.140 0.000 0.911 69 E CB 0.245 29.866 29.700 -0.132 0.000 0.986 69 E HN 0.445 nan 8.360 nan 0.000 0.446 70 F N 1.208 120.958 119.950 -0.334 0.000 2.715 70 F HA 0.590 5.117 4.527 -0.000 0.000 0.318 70 F C -1.568 174.074 175.800 -0.263 0.000 1.141 70 F CA -1.133 56.712 58.000 -0.259 0.000 0.950 70 F CB 1.532 40.322 39.000 -0.350 0.000 1.374 70 F HN 0.073 nan 8.300 nan 0.000 0.477 71 T N 3.717 117.764 114.554 -0.845 0.000 3.066 71 T HA 0.417 4.767 4.350 -0.000 0.000 0.318 71 T C -2.979 171.277 174.700 -0.740 0.000 0.979 71 T CA -0.979 60.628 62.100 -0.821 0.000 1.025 71 T CB 1.593 70.266 68.868 -0.324 0.000 1.002 71 T HN 0.526 nan 8.240 nan 0.000 0.453 72 P HA 0.265 nan 4.420 nan 0.000 0.269 72 P C -0.160 177.164 177.300 0.041 0.000 1.209 72 P CA 0.003 63.010 63.100 -0.154 0.000 0.776 72 P CB 0.880 32.666 31.700 0.144 0.000 0.876 73 T N -1.788 112.884 114.554 0.196 0.000 2.669 73 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 73 T C 0.875 175.654 174.700 0.133 0.000 1.019 73 T CA -0.349 61.829 62.100 0.129 0.000 1.039 73 T CB 1.596 70.538 68.868 0.123 0.000 1.374 73 T HN 0.293 nan 8.240 nan 0.000 0.523 74 E N 0.652 120.903 120.200 0.085 0.000 2.075 74 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 74 E C 1.975 178.616 176.600 0.069 0.000 0.969 74 E CA 1.629 58.068 56.400 0.065 0.000 0.815 74 E CB -0.260 29.464 29.700 0.039 0.000 0.776 74 E HN 0.731 nan 8.360 nan 0.000 0.457 75 K N 0.266 120.704 120.400 0.064 0.000 2.031 75 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 75 K C 0.210 176.847 176.600 0.063 0.000 1.049 75 K CA 0.924 57.242 56.287 0.052 0.000 0.939 75 K CB -0.492 32.030 32.500 0.037 0.000 0.717 75 K HN -0.016 nan 8.250 nan 0.000 0.438 76 D N 2.161 122.616 120.400 0.093 0.000 2.449 76 D HA 0.057 4.697 4.640 -0.000 0.000 0.236 76 D C -0.338 176.033 176.300 0.119 0.000 1.149 76 D CA 0.647 54.692 54.000 0.076 0.000 0.878 76 D CB 0.830 41.716 40.800 0.143 0.000 1.198 76 D HN 0.250 nan 8.370 nan 0.000 0.446 77 E N 0.332 120.499 120.200 -0.056 0.000 2.336 77 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 77 E C -1.018 175.451 176.600 -0.217 0.000 0.906 77 E CA -0.733 55.695 56.400 0.047 0.000 0.781 77 E CB 1.783 31.502 29.700 0.033 0.000 1.261 77 E HN 0.335 nan 8.360 nan 0.000 0.436 78 Y N -0.433 120.018 120.300 0.252 0.000 2.581 78 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 78 Y C -0.201 175.787 175.900 0.147 0.000 1.036 78 Y CA -0.725 57.480 58.100 0.175 0.000 1.042 78 Y CB 2.428 40.970 38.460 0.137 0.000 1.289 78 Y HN 0.621 nan 8.280 nan 0.000 0.471 79 A N 0.222 123.160 122.820 0.197 0.000 2.599 79 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 79 A C -1.984 175.632 177.584 0.053 0.000 1.101 79 A CA -0.739 51.374 52.037 0.126 0.000 0.674 79 A CB 1.169 20.217 19.000 0.080 0.000 1.277 79 A HN 0.839 nan 8.150 nan 0.000 0.419 80 c N 0.680 119.300 118.600 0.033 0.000 2.345 80 c HA 0.826 5.395 4.570 -0.000 0.000 0.323 80 c C -0.019 174.049 174.090 -0.036 0.000 1.276 80 c CA -0.436 55.880 56.329 -0.021 0.000 1.543 80 c CB 0.230 42.728 42.510 -0.020 0.000 2.211 80 c HN 0.843 nan 8.230 nan 0.000 0.493 81 R N 4.954 125.411 120.500 -0.071 0.000 2.310 81 R HA 0.742 5.082 4.340 -0.000 0.000 0.324 81 R C -1.502 174.723 176.300 -0.124 0.000 0.955 81 R CA -0.288 55.768 56.100 -0.073 0.000 0.830 81 R CB 1.228 31.494 30.300 -0.057 0.000 1.154 81 R HN 0.674 nan 8.270 nan 0.000 0.458 82 V N 3.944 123.788 119.914 -0.117 0.000 2.715 82 V HA 0.458 4.578 4.120 -0.000 0.000 0.310 82 V C -0.468 175.565 176.094 -0.103 0.000 1.054 82 V CA -0.916 61.292 62.300 -0.155 0.000 0.928 82 V CB 2.032 33.749 31.823 -0.176 0.000 1.007 82 V HN 0.849 nan 8.190 nan 0.000 0.437 83 N N 1.257 119.896 118.700 -0.102 0.000 2.260 83 N HA 0.516 5.256 4.740 -0.000 0.000 0.293 83 N C -1.680 173.821 175.510 -0.014 0.000 1.058 83 N CA -0.550 52.470 53.050 -0.051 0.000 0.824 83 N CB 1.406 39.859 38.487 -0.058 0.000 1.551 83 N HN 0.885 nan 8.380 nan 0.000 0.475 84 H N 2.342 121.359 119.070 -0.089 0.000 3.016 84 H HA 0.140 4.696 4.556 -0.000 0.000 0.362 84 H C -0.062 175.247 175.328 -0.033 0.000 1.233 84 H CA -0.477 55.529 56.048 -0.071 0.000 1.124 84 H CB 1.957 31.670 29.762 -0.083 0.000 1.850 84 H HN 0.362 nan 8.280 nan 0.000 0.549 85 V N 3.138 122.867 119.914 -0.309 0.000 2.828 85 V HA -0.177 3.943 4.120 -0.000 0.000 0.260 85 V C 1.625 177.794 176.094 0.124 0.000 1.101 85 V CA 2.864 65.111 62.300 -0.088 0.000 1.123 85 V CB -0.695 31.026 31.823 -0.170 0.000 0.704 85 V HN 0.855 nan 8.190 nan 0.000 0.493 86 T N -2.085 112.695 114.554 0.378 0.000 3.107 86 T HA 0.296 4.646 4.350 -0.000 0.000 0.249 86 T C 0.380 175.151 174.700 0.119 0.000 1.096 86 T CA -0.053 62.180 62.100 0.223 0.000 1.012 86 T CB -0.287 68.696 68.868 0.191 0.000 0.977 86 T HN 0.368 nan 8.240 nan 0.000 0.527 87 L N 2.455 123.742 121.223 0.107 0.000 2.318 87 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 87 L C 1.249 178.137 176.870 0.030 0.000 1.008 87 L CA -0.822 54.049 54.840 0.052 0.000 0.846 87 L CB 1.547 43.630 42.059 0.040 0.000 1.220 87 L HN 0.135 nan 8.230 nan 0.000 0.423 88 S N 1.567 117.280 115.700 0.022 0.000 2.571 88 S HA -0.120 4.350 4.470 -0.000 0.000 0.245 88 S C 0.446 175.048 174.600 0.004 0.000 0.976 88 S CA 0.467 58.674 58.200 0.012 0.000 0.954 88 S CB -0.453 62.754 63.200 0.011 0.000 0.756 88 S HN 0.801 nan 8.310 nan 0.000 0.535 89 Q N -1.817 117.985 119.800 0.003 0.000 2.666 89 Q HA 0.429 4.769 4.340 -0.000 0.000 0.276 89 Q C -3.635 172.360 176.000 -0.008 0.000 0.952 89 Q CA -1.998 53.802 55.803 -0.004 0.000 0.850 89 Q CB -0.069 28.666 28.738 -0.004 0.000 1.512 89 Q HN -0.035 nan 8.270 nan 0.000 0.395 90 P HA -0.034 nan 4.420 nan 0.000 0.261 90 P C -1.222 176.066 177.300 -0.020 0.000 1.173 90 P CA 0.293 63.378 63.100 -0.024 0.000 0.760 90 P CB 0.413 32.096 31.700 -0.030 0.000 0.783 91 K N 3.595 123.980 120.400 -0.025 0.000 2.159 91 K HA 0.513 4.833 4.320 -0.000 0.000 0.266 91 K C -0.787 175.801 176.600 -0.021 0.000 0.975 91 K CA -0.576 55.700 56.287 -0.018 0.000 0.865 91 K CB 0.599 33.089 32.500 -0.018 0.000 1.087 91 K HN 0.392 nan 8.250 nan 0.000 0.446 92 I N 5.283 125.849 120.570 -0.007 0.000 2.410 92 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 92 I C -0.649 175.481 176.117 0.020 0.000 1.009 92 I CA -1.231 60.070 61.300 0.001 0.000 1.111 92 I CB 1.835 39.837 38.000 0.003 0.000 1.262 92 I HN 0.328 nan 8.210 nan 0.000 0.443 93 V N 3.923 123.856 119.914 0.033 0.000 2.417 93 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 93 V C -0.191 175.959 176.094 0.093 0.000 1.024 93 V CA -0.802 61.535 62.300 0.062 0.000 0.861 93 V CB 1.194 33.060 31.823 0.072 0.000 0.985 93 V HN 0.775 nan 8.190 nan 0.000 0.436 94 K N 2.910 123.375 120.400 0.109 0.000 2.110 94 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 94 K C -0.581 176.164 176.600 0.242 0.000 0.975 94 K CA -0.616 55.767 56.287 0.159 0.000 0.895 94 K CB 1.468 34.041 32.500 0.121 0.000 1.060 94 K HN 0.751 nan 8.250 nan 0.000 0.448 95 W N 3.420 124.776 121.300 0.094 0.000 2.223 95 W HA 0.045 4.705 4.660 -0.000 0.000 0.334 95 W C -0.652 175.935 176.519 0.113 0.000 1.334 95 W CA 0.316 57.724 57.345 0.105 0.000 1.246 95 W CB 0.447 29.976 29.460 0.114 0.000 1.184 95 W HN 0.668 nan 8.180 nan 0.000 0.563 96 D N 6.044 126.263 120.400 -0.301 0.000 2.421 96 D HA 0.105 4.745 4.640 -0.000 0.000 0.254 96 D C 1.352 177.283 176.300 -0.616 0.000 1.238 96 D CA -0.477 53.268 54.000 -0.425 0.000 0.919 96 D CB 0.877 41.604 40.800 -0.121 0.000 1.152 96 D HN 0.666 nan 8.370 nan 0.000 0.552 97 R N 1.930 121.833 120.500 -0.995 0.000 2.267 97 R HA -0.161 4.179 4.340 -0.000 0.000 0.259 97 R C 0.058 176.265 176.300 -0.154 0.000 1.192 97 R CA 1.298 57.040 56.100 -0.596 0.000 1.013 97 R CB -0.092 29.916 30.300 -0.487 0.000 0.877 97 R HN 0.145 nan 8.270 nan 0.000 0.474 98 D N -0.185 120.132 120.400 -0.139 0.000 2.427 98 D HA 0.255 4.895 4.640 -0.000 0.000 0.224 98 D C 0.228 176.530 176.300 0.002 0.000 1.157 98 D CA 0.328 54.304 54.000 -0.041 0.000 0.828 98 D CB 0.362 41.133 40.800 -0.048 0.000 0.974 98 D HN 0.295 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.624 119.600 0.040 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.343 55.300 0.071 0.000 0.988 99 M CB 0.000 32.639 32.600 0.064 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411