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 1xr9_1_B 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 0.000 176.142 176.117 0.041 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 1 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 2 Q N 1.310 121.161 119.800 0.085 0.000 2.356 2 Q HA 0.735 5.074 4.340 -0.002 0.000 0.270 2 Q C -1.373 174.739 176.000 0.187 0.000 1.058 2 Q CA -0.923 54.987 55.803 0.178 0.000 0.802 2 Q CB 3.054 31.884 28.738 0.152 0.000 1.303 2 Q HN 0.538 nan 8.270 nan 0.000 0.444 3 R N 0.773 121.437 120.500 0.274 0.000 2.561 3 R HA 0.435 4.774 4.340 -0.002 0.000 0.297 3 R C -0.591 175.833 176.300 0.206 0.000 0.969 3 R CA -0.607 55.619 56.100 0.211 0.000 0.879 3 R CB 2.244 32.658 30.300 0.190 0.000 1.178 3 R HN 0.406 nan 8.270 nan 0.000 0.445 4 T N 3.586 118.218 114.554 0.130 0.000 2.910 4 T HA 0.306 4.655 4.350 -0.002 0.000 0.293 4 T C -2.178 172.529 174.700 0.012 0.000 1.015 4 T CA -1.859 60.276 62.100 0.058 0.000 1.094 4 T CB 0.746 69.655 68.868 0.070 0.000 0.968 4 T HN 0.318 nan 8.240 nan 0.000 0.521 5 P HA 0.213 nan 4.420 nan 0.000 0.271 5 P C -0.802 176.496 177.300 -0.004 0.000 1.216 5 P CA -0.261 62.810 63.100 -0.049 0.000 0.771 5 P CB 0.510 32.012 31.700 -0.331 0.000 0.864 6 K N 2.870 123.299 120.400 0.047 0.000 2.185 6 K HA 0.538 4.856 4.320 -0.002 0.000 0.271 6 K C 0.078 176.690 176.600 0.020 0.000 1.013 6 K CA -0.451 55.859 56.287 0.037 0.000 0.943 6 K CB 0.592 33.125 32.500 0.055 0.000 0.998 6 K HN 0.435 nan 8.250 nan 0.000 0.468 7 I N 1.894 122.490 120.570 0.044 0.000 2.534 7 I HA 0.189 4.358 4.170 -0.002 0.000 0.288 7 I C -0.788 175.415 176.117 0.142 0.000 1.077 7 I CA -0.720 60.619 61.300 0.065 0.000 1.051 7 I CB 2.058 40.074 38.000 0.026 0.000 1.234 7 I HN 0.407 nan 8.210 nan 0.000 0.425 8 Q N 5.104 125.053 119.800 0.248 0.000 2.337 8 Q HA 0.655 4.994 4.340 -0.002 0.000 0.270 8 Q C -1.381 174.900 176.000 0.469 0.000 1.043 8 Q CA -0.861 55.147 55.803 0.341 0.000 0.794 8 Q CB 3.601 32.545 28.738 0.343 0.000 1.281 8 Q HN 0.407 nan 8.270 nan 0.000 0.446 9 V N 3.766 123.934 119.914 0.424 0.000 2.448 9 V HA 0.632 4.751 4.120 -0.002 0.000 0.295 9 V C -1.022 175.415 176.094 0.571 0.000 1.025 9 V CA -0.671 61.842 62.300 0.355 0.000 0.859 9 V CB 0.480 32.459 31.823 0.260 0.000 0.988 9 V HN 0.764 nan 8.190 nan 0.000 0.431 10 Y N 1.553 121.981 120.300 0.213 0.000 2.741 10 Y HA 0.753 5.302 4.550 -0.001 0.000 0.339 10 Y C -0.404 175.521 175.900 0.043 0.000 1.226 10 Y CA -1.294 56.984 58.100 0.297 0.000 1.072 10 Y CB 0.889 39.481 38.460 0.220 0.000 1.331 10 Y HN 0.549 nan 8.280 nan 0.000 0.453 11 S N 0.824 116.700 115.700 0.293 0.000 2.608 11 S HA 0.464 4.933 4.470 -0.002 0.000 0.291 11 S C 0.744 175.443 174.600 0.166 0.000 1.146 11 S CA -0.553 57.715 58.200 0.112 0.000 1.043 11 S CB 2.267 65.647 63.200 0.300 0.000 1.037 11 S HN 1.025 nan 8.310 nan 0.000 0.520 12 R N 0.748 121.267 120.500 0.032 0.000 2.073 12 R HA -0.062 4.276 4.340 -0.002 0.000 0.234 12 R C -0.098 176.094 176.300 -0.181 0.000 1.134 12 R CA 1.338 57.357 56.100 -0.136 0.000 0.952 12 R CB -0.283 29.814 30.300 -0.339 0.000 0.850 12 R HN 0.852 nan 8.270 nan 0.000 0.433 13 H N -0.251 118.928 119.070 0.181 0.000 2.616 13 H HA 0.349 4.904 4.556 -0.002 0.000 0.353 13 H C -2.314 173.115 175.328 0.169 0.000 1.170 13 H CA -2.671 53.464 56.048 0.145 0.000 1.212 13 H CB 1.343 31.176 29.762 0.117 0.000 1.653 13 H HN 0.130 nan 8.280 nan 0.000 0.537 14 P HA -0.002 nan 4.420 nan 0.000 0.264 14 P C -0.698 176.737 177.300 0.224 0.000 1.183 14 P CA -0.033 63.197 63.100 0.216 0.000 0.763 14 P CB 0.295 32.084 31.700 0.147 0.000 0.807 15 A N 3.616 126.596 122.820 0.268 0.000 2.454 15 A HA 0.208 4.527 4.320 -0.002 0.000 0.260 15 A C 0.375 178.055 177.584 0.160 0.000 1.106 15 A CA 0.117 52.323 52.037 0.282 0.000 0.780 15 A CB -0.156 19.151 19.000 0.512 0.000 1.044 15 A HN 0.459 nan 8.150 nan 0.000 0.498 16 E N 2.592 122.847 120.200 0.093 0.000 2.279 16 E HA 0.134 4.483 4.350 -0.002 0.000 0.252 16 E C -0.954 175.656 176.600 0.017 0.000 0.894 16 E CA -0.750 55.680 56.400 0.050 0.000 0.785 16 E CB 0.936 30.653 29.700 0.028 0.000 1.237 16 E HN 0.709 nan 8.360 nan 0.000 0.418 17 N N 0.968 119.691 118.700 0.039 0.000 2.217 17 N HA -0.090 4.649 4.740 -0.002 0.000 0.268 17 N C 1.223 176.728 175.510 -0.007 0.000 1.290 17 N CA 1.679 54.745 53.050 0.026 0.000 0.831 17 N CB 0.432 38.945 38.487 0.044 0.000 1.057 17 N HN 0.869 nan 8.380 nan 0.000 0.481 18 G N 1.358 110.138 108.800 -0.033 0.000 2.199 18 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.254 18 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.254 18 G C -0.105 174.756 174.900 -0.066 0.000 0.982 18 G CA 0.102 45.177 45.100 -0.041 0.000 0.632 18 G HN 0.559 nan 8.290 nan 0.000 0.529 19 K N 0.975 121.323 120.400 -0.086 0.000 2.206 19 K HA 0.549 4.868 4.320 -0.002 0.000 0.264 19 K C 0.177 176.683 176.600 -0.157 0.000 0.967 19 K CA -0.213 56.018 56.287 -0.092 0.000 0.844 19 K CB 1.910 34.375 32.500 -0.059 0.000 1.099 19 K HN 0.162 nan 8.250 nan 0.000 0.441 20 S N 2.564 118.180 115.700 -0.141 0.000 2.549 20 S HA 0.046 4.515 4.470 -0.002 0.000 0.286 20 S C -0.131 174.381 174.600 -0.147 0.000 1.314 20 S CA 0.015 58.104 58.200 -0.185 0.000 1.062 20 S CB 0.060 63.177 63.200 -0.138 0.000 0.865 20 S HN 0.675 nan 8.310 nan 0.000 0.498 21 N N 2.049 120.615 118.700 -0.223 0.000 3.243 21 N HA 0.504 5.243 4.740 -0.002 0.000 0.280 21 N C -2.081 173.418 175.510 -0.018 0.000 1.545 21 N CA -0.670 52.381 53.050 0.002 0.000 0.854 21 N CB 0.811 39.254 38.487 -0.073 0.000 1.612 21 N HN 0.521 nan 8.380 nan 0.000 0.577 22 F N 0.834 120.919 119.950 0.224 0.000 2.507 22 F HA 0.498 5.024 4.527 -0.002 0.000 0.325 22 F C -0.016 175.710 175.800 -0.124 0.000 1.116 22 F CA -0.825 57.239 58.000 0.106 0.000 0.930 22 F CB 1.589 40.576 39.000 -0.022 0.000 1.146 22 F HN 0.232 nan 8.300 nan 0.000 0.447 23 L N 4.887 125.851 121.223 -0.433 0.000 2.275 23 L HA 0.538 4.877 4.340 -0.002 0.000 0.288 23 L C -0.964 175.614 176.870 -0.487 0.000 1.046 23 L CA -0.161 54.077 54.840 -1.002 0.000 0.805 23 L CB 0.454 41.431 42.059 -1.803 0.000 1.193 23 L HN 0.457 nan 8.230 nan 0.000 0.426 24 N N 3.674 122.037 118.700 -0.561 0.000 2.314 24 N HA 0.433 5.171 4.740 -0.002 0.000 0.304 24 N C -1.534 173.734 175.510 -0.402 0.000 1.073 24 N CA -0.326 52.430 53.050 -0.489 0.000 0.822 24 N CB 1.915 39.807 38.487 -0.993 0.000 1.280 24 N HN 0.671 nan 8.380 nan 0.000 0.489 25 c N 3.455 122.000 118.600 -0.091 0.000 2.346 25 c HA 0.449 5.018 4.570 -0.002 0.000 0.326 25 c C -1.065 173.183 174.090 0.263 0.000 1.224 25 c CA -0.739 55.623 56.329 0.054 0.000 1.408 25 c CB -1.119 41.398 42.510 0.013 0.000 2.089 25 c HN 0.673 nan 8.230 nan 0.000 0.456 26 Y N 6.784 127.223 120.300 0.232 0.000 2.353 26 Y HA 0.586 5.135 4.550 -0.002 0.000 0.340 26 Y C -0.113 175.944 175.900 0.262 0.000 0.972 26 Y CA -0.647 57.642 58.100 0.315 0.000 1.157 26 Y CB 1.252 39.968 38.460 0.426 0.000 1.157 26 Y HN 0.678 nan 8.280 nan 0.000 0.495 27 V N 3.693 123.568 119.914 -0.064 0.000 2.459 27 V HA 0.954 5.073 4.120 -0.002 0.000 0.295 27 V C -0.489 175.583 176.094 -0.037 0.000 1.029 27 V CA -0.179 62.072 62.300 -0.083 0.000 0.874 27 V CB 0.874 32.625 31.823 -0.119 0.000 0.985 27 V HN 0.870 nan 8.190 nan 0.000 0.438 28 S N 1.762 117.495 115.700 0.054 0.000 2.656 28 S HA 0.824 5.292 4.470 -0.002 0.000 0.273 28 S C 0.622 175.353 174.600 0.218 0.000 1.168 28 S CA 0.103 58.356 58.200 0.089 0.000 0.817 28 S CB 1.091 64.125 63.200 -0.276 0.000 1.146 28 S HN 2.646 nan 8.310 nan 0.000 0.475 29 G N 0.265 109.123 108.800 0.097 0.000 2.155 29 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.257 29 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.257 29 G C -0.195 174.787 174.900 0.137 0.000 0.983 29 G CA 0.752 45.906 45.100 0.091 0.000 0.676 29 G HN 1.710 nan 8.290 nan 0.000 0.528 30 F N -0.877 119.109 119.950 0.061 0.000 2.440 30 F HA 0.916 5.442 4.527 -0.002 0.000 0.328 30 F C 0.055 176.013 175.800 0.263 0.000 1.070 30 F CA -1.973 56.038 58.000 0.018 0.000 1.011 30 F CB 1.461 40.285 39.000 -0.294 0.000 1.226 30 F HN 0.173 nan 8.300 nan 0.000 0.491 31 H N 1.259 120.569 119.070 0.400 0.000 3.129 31 H HA 0.317 4.872 4.556 -0.002 0.000 0.342 31 H C -3.024 172.590 175.328 0.477 0.000 1.092 31 H CA -1.465 54.844 56.048 0.435 0.000 1.310 31 H CB 3.069 32.958 29.762 0.213 0.000 1.932 31 H HN 0.482 nan 8.280 nan 0.000 0.507 32 P HA 0.026 nan 4.420 nan 0.000 0.286 32 P C 0.692 178.119 177.300 0.213 0.000 1.293 32 P CA -0.069 63.186 63.100 0.258 0.000 0.770 32 P CB 0.827 32.615 31.700 0.147 0.000 1.206 33 S N -2.466 113.055 115.700 -0.300 0.000 2.489 33 S HA -0.053 4.416 4.470 -0.002 0.000 0.228 33 S C 0.130 174.737 174.600 0.013 0.000 0.995 33 S CA 0.097 57.992 58.200 -0.510 0.000 0.934 33 S CB -1.308 61.079 63.200 -1.355 0.000 0.771 33 S HN 0.360 nan 8.310 nan 0.000 0.522 34 D N 1.542 121.942 120.400 -0.000 0.000 2.472 34 D HA 0.459 5.098 4.640 -0.002 0.000 0.248 34 D C -0.462 175.878 176.300 0.066 0.000 1.174 34 D CA 0.670 54.668 54.000 -0.004 0.000 0.883 34 D CB 0.332 41.093 40.800 -0.065 0.000 1.149 34 D HN 0.403 nan 8.370 nan 0.000 0.488 35 I N 0.782 121.352 120.570 -0.001 0.000 2.908 35 I HA 0.203 4.371 4.170 -0.002 0.000 0.300 35 I C -1.378 174.667 176.117 -0.121 0.000 1.385 35 I CA -0.732 60.517 61.300 -0.086 0.000 1.004 35 I CB 1.865 39.657 38.000 -0.348 0.000 1.309 35 I HN 0.241 nan 8.210 nan 0.000 0.449 36 E N 5.529 125.634 120.200 -0.158 0.000 2.165 36 E HA 0.576 4.924 4.350 -0.002 0.000 0.266 36 E C -1.541 174.894 176.600 -0.274 0.000 0.889 36 E CA -0.711 55.591 56.400 -0.163 0.000 0.756 36 E CB 2.748 32.383 29.700 -0.108 0.000 1.131 36 E HN 0.222 nan 8.360 nan 0.000 0.411 37 V N 3.498 123.169 119.914 -0.405 0.000 2.525 37 V HA 0.315 4.434 4.120 -0.002 0.000 0.299 37 V C -0.739 175.116 176.094 -0.398 0.000 1.034 37 V CA -0.868 61.075 62.300 -0.596 0.000 0.863 37 V CB 1.900 32.903 31.823 -1.368 0.000 0.999 37 V HN 0.663 nan 8.190 nan 0.000 0.423 38 D N 4.124 124.382 120.400 -0.238 0.000 2.481 38 D HA 0.574 5.212 4.640 -0.002 0.000 0.244 38 D C -0.685 175.561 176.300 -0.091 0.000 1.057 38 D CA -0.335 53.593 54.000 -0.121 0.000 0.848 38 D CB 2.985 43.743 40.800 -0.071 0.000 1.388 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.896 123.093 121.223 -0.043 0.000 2.289 39 L HA 0.440 4.779 4.340 -0.002 0.000 0.285 39 L C -0.191 176.689 176.870 0.018 0.000 1.049 39 L CA -0.646 54.183 54.840 -0.019 0.000 0.804 39 L CB 0.933 42.973 42.059 -0.033 0.000 1.195 39 L HN 0.122 nan 8.230 nan 0.000 0.428 40 L N 3.905 125.155 121.223 0.045 0.000 2.329 40 L HA 0.515 4.853 4.340 -0.002 0.000 0.279 40 L C -0.215 176.699 176.870 0.074 0.000 1.014 40 L CA -0.606 54.260 54.840 0.044 0.000 0.814 40 L CB 1.802 43.872 42.059 0.018 0.000 1.257 40 L HN 0.518 nan 8.230 nan 0.000 0.424 41 K N 3.902 124.303 120.400 0.001 0.000 2.449 41 K HA 0.254 4.573 4.320 -0.002 0.000 0.257 41 K C -0.489 176.006 176.600 -0.175 0.000 0.989 41 K CA -0.485 55.686 56.287 -0.193 0.000 0.916 41 K CB 0.518 32.996 32.500 -0.038 0.000 1.136 41 K HN 0.627 nan 8.250 nan 0.000 0.439 42 N N 3.656 122.222 118.700 -0.224 0.000 2.667 42 N HA -0.223 4.516 4.740 -0.002 0.000 0.263 42 N C 0.526 175.998 175.510 -0.062 0.000 1.038 42 N CA 1.361 54.340 53.050 -0.120 0.000 0.749 42 N CB -1.061 37.362 38.487 -0.106 0.000 0.892 42 N HN 1.128 nan 8.380 nan 0.000 0.546 43 G N -0.678 108.096 108.800 -0.043 0.000 2.220 43 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.269 43 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.269 43 G C -0.082 174.808 174.900 -0.017 0.000 0.977 43 G CA 0.992 46.079 45.100 -0.022 0.000 0.634 43 G HN 0.598 nan 8.290 nan 0.000 0.539 44 E N -0.218 119.970 120.200 -0.020 0.000 2.183 44 E HA 0.496 4.845 4.350 -0.002 0.000 0.271 44 E C 0.350 176.951 176.600 0.001 0.000 0.919 44 E CA -0.949 55.445 56.400 -0.010 0.000 0.781 44 E CB 1.199 30.893 29.700 -0.010 0.000 1.140 44 E HN 0.312 nan 8.360 nan 0.000 0.402 45 R N 3.718 124.220 120.500 0.002 0.000 2.421 45 R HA 0.107 4.446 4.340 -0.002 0.000 0.305 45 R C -0.506 175.803 176.300 0.016 0.000 1.039 45 R CA -0.130 55.974 56.100 0.006 0.000 1.003 45 R CB 0.122 30.422 30.300 -0.001 0.000 0.959 45 R HN 0.510 nan 8.270 nan 0.000 0.427 46 I N 4.821 125.406 120.570 0.026 0.000 2.496 46 I HA -0.046 4.123 4.170 -0.002 0.000 0.285 46 I C 1.238 177.367 176.117 0.020 0.000 1.080 46 I CA 0.291 61.610 61.300 0.032 0.000 1.404 46 I CB 1.365 39.391 38.000 0.043 0.000 1.403 46 I HN 0.739 nan 8.210 nan 0.000 0.539 47 E N 4.187 124.398 120.200 0.018 0.000 2.122 47 E HA -0.030 4.319 4.350 -0.002 0.000 0.190 47 E C 0.201 176.806 176.600 0.008 0.000 0.977 47 E CA 0.811 57.219 56.400 0.013 0.000 0.820 47 E CB 0.204 29.910 29.700 0.011 0.000 0.770 47 E HN 0.428 nan 8.360 nan 0.000 0.462 48 K N 1.567 121.968 120.400 0.002 0.000 2.296 48 K HA 0.270 4.588 4.320 -0.002 0.000 0.257 48 K C -1.388 175.192 176.600 -0.033 0.000 1.088 48 K CA -0.200 56.079 56.287 -0.012 0.000 0.980 48 K CB 1.476 33.971 32.500 -0.008 0.000 1.430 48 K HN -0.155 nan 8.250 nan 0.000 0.441 49 V N 2.776 122.664 119.914 -0.043 0.000 2.444 49 V HA 0.270 4.389 4.120 -0.002 0.000 0.294 49 V C -0.215 175.766 176.094 -0.188 0.000 1.022 49 V CA -0.975 61.274 62.300 -0.086 0.000 0.850 49 V CB 1.724 33.565 31.823 0.032 0.000 0.992 49 V HN 0.560 nan 8.190 nan 0.000 0.426 50 E N 2.569 122.473 120.200 -0.495 0.000 2.292 50 E HA 0.688 5.037 4.350 -0.002 0.000 0.258 50 E C -0.598 175.589 176.600 -0.689 0.000 1.115 50 E CA -0.421 55.596 56.400 -0.639 0.000 0.929 50 E CB 1.064 30.296 29.700 -0.781 0.000 1.161 50 E HN 0.977 nan 8.360 nan 0.000 0.453 51 H N -3.091 115.679 119.070 -0.499 0.000 3.008 51 H HA 0.623 5.178 4.556 -0.002 0.000 0.354 51 H C -0.762 174.541 175.328 -0.043 0.000 1.252 51 H CA -1.060 54.758 56.048 -0.383 0.000 1.117 51 H CB 0.603 29.786 29.762 -0.965 0.000 1.857 51 H HN 0.399 nan 8.280 nan 0.000 0.547 52 S N 0.293 116.119 115.700 0.209 0.000 2.596 52 S HA 0.096 4.564 4.470 -0.002 0.000 0.260 52 S C -0.288 174.397 174.600 0.141 0.000 1.336 52 S CA -0.673 57.626 58.200 0.165 0.000 0.993 52 S CB 0.344 63.674 63.200 0.218 0.000 0.923 52 S HN 0.658 nan 8.310 nan 0.000 0.567 53 D N 0.830 121.275 120.400 0.075 0.000 2.389 53 D HA 0.179 4.818 4.640 -0.002 0.000 0.247 53 D C 0.119 176.454 176.300 0.058 0.000 1.128 53 D CA -0.344 53.691 54.000 0.059 0.000 0.884 53 D CB 0.443 41.256 40.800 0.022 0.000 1.194 53 D HN 0.492 nan 8.370 nan 0.000 0.441 54 L N 2.269 123.536 121.223 0.073 0.000 2.667 54 L HA -0.009 4.330 4.340 -0.002 0.000 0.278 54 L C 0.286 177.157 176.870 0.002 0.000 1.217 54 L CA 1.160 56.027 54.840 0.045 0.000 0.935 54 L CB -0.065 42.022 42.059 0.047 0.000 1.193 54 L HN 0.291 nan 8.230 nan 0.000 0.493 55 S N 3.638 119.235 115.700 -0.173 0.000 2.840 55 S HA 0.893 5.362 4.470 -0.002 0.000 0.307 55 S C -1.265 173.145 174.600 -0.317 0.000 1.180 55 S CA -0.286 57.747 58.200 -0.280 0.000 0.846 55 S CB 0.940 63.892 63.200 -0.413 0.000 1.233 55 S HN 0.574 nan 8.310 nan 0.000 0.548 56 F N -0.652 119.114 119.950 -0.306 0.000 2.678 56 F HA 0.790 5.315 4.527 -0.002 0.000 0.308 56 F C -0.441 175.388 175.800 0.049 0.000 1.118 56 F CA -0.895 56.982 58.000 -0.205 0.000 0.959 56 F CB 0.805 39.560 39.000 -0.409 0.000 1.305 56 F HN 0.363 nan 8.300 nan 0.000 0.443 57 S N 0.959 116.847 115.700 0.313 0.000 2.655 57 S HA 0.279 4.748 4.470 -0.002 0.000 0.265 57 S C 0.963 175.555 174.600 -0.013 0.000 1.240 57 S CA -0.863 57.425 58.200 0.147 0.000 0.986 57 S CB 1.175 64.441 63.200 0.111 0.000 0.985 57 S HN 0.726 nan 8.310 nan 0.000 0.562 58 K N 0.943 121.260 120.400 -0.138 0.000 2.218 58 K HA -0.160 4.159 4.320 -0.002 0.000 0.205 58 K C 0.875 177.181 176.600 -0.490 0.000 1.046 58 K CA 1.548 57.648 56.287 -0.312 0.000 0.933 58 K CB -0.246 32.131 32.500 -0.206 0.000 0.728 58 K HN 0.631 nan 8.250 nan 0.000 0.454 59 D N -1.707 118.527 120.400 -0.276 0.000 2.325 59 D HA -0.107 4.532 4.640 -0.002 0.000 0.225 59 D C -0.086 176.166 176.300 -0.080 0.000 1.096 59 D CA -0.132 53.745 54.000 -0.205 0.000 0.844 59 D CB -0.417 40.356 40.800 -0.044 0.000 0.925 59 D HN 0.365 nan 8.370 nan 0.000 0.513 60 W N 0.018 121.305 121.300 -0.020 0.000 1.628 60 W HA -0.298 4.362 4.660 -0.001 0.000 0.245 60 W C 0.549 176.853 176.519 -0.359 0.000 0.995 60 W CA 0.518 57.731 57.345 -0.220 0.000 0.424 60 W CB -2.357 26.936 29.460 -0.278 0.000 2.004 60 W HN 0.198 nan 8.180 nan 0.000 1.271 61 S N 0.798 116.488 115.700 -0.016 0.000 2.585 61 S HA 0.578 5.047 4.470 -0.002 0.000 0.273 61 S C -0.190 174.206 174.600 -0.341 0.000 1.339 61 S CA -0.574 57.546 58.200 -0.133 0.000 1.028 61 S CB 0.879 64.077 63.200 -0.004 0.000 0.906 61 S HN 0.058 nan 8.310 nan 0.000 0.528 62 F N 1.372 121.072 119.950 -0.417 0.000 2.370 62 F HA 0.583 5.109 4.527 -0.001 0.000 0.324 62 F C 0.201 175.660 175.800 -0.568 0.000 1.116 62 F CA -0.580 57.061 58.000 -0.598 0.000 1.123 62 F CB 0.842 39.261 39.000 -0.968 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.511 119.773 120.300 -0.027 0.000 2.544 63 Y HA 0.827 5.376 4.550 -0.001 0.000 0.342 63 Y C -2.086 173.984 175.900 0.284 0.000 1.062 63 Y CA -1.843 56.318 58.100 0.101 0.000 1.023 63 Y CB 1.154 39.671 38.460 0.096 0.000 1.308 63 Y HN 0.463 nan 8.280 nan 0.000 0.457 64 L N 3.549 125.091 121.223 0.531 0.000 2.472 64 L HA 0.518 4.857 4.340 -0.002 0.000 0.260 64 L C -1.683 175.546 176.870 0.598 0.000 0.963 64 L CA -1.073 54.061 54.840 0.491 0.000 0.829 64 L CB 2.596 44.930 42.059 0.459 0.000 1.348 64 L HN 0.735 nan 8.230 nan 0.000 0.408 65 L N 2.346 123.895 121.223 0.543 0.000 2.287 65 L HA 0.523 4.861 4.340 -0.002 0.000 0.287 65 L C -1.298 175.843 176.870 0.452 0.000 1.022 65 L CA 0.043 55.208 54.840 0.541 0.000 0.814 65 L CB 0.844 43.145 42.059 0.403 0.000 1.217 65 L HN 0.248 nan 8.230 nan 0.000 0.420 66 Y N 5.543 126.019 120.300 0.293 0.000 2.330 66 Y HA 0.590 5.138 4.550 -0.002 0.000 0.336 66 Y C -0.629 175.380 175.900 0.181 0.000 1.036 66 Y CA -0.221 57.983 58.100 0.174 0.000 1.125 66 Y CB 1.229 39.721 38.460 0.052 0.000 1.194 66 Y HN 0.563 nan 8.280 nan 0.000 0.469 67 Y N -0.668 119.698 120.300 0.110 0.000 2.544 67 Y HA 0.750 5.299 4.550 -0.002 0.000 0.342 67 Y C -0.882 175.071 175.900 0.087 0.000 1.062 67 Y CA -1.346 56.781 58.100 0.044 0.000 1.023 67 Y CB 1.660 40.130 38.460 0.017 0.000 1.308 67 Y HN 0.493 nan 8.280 nan 0.000 0.457 68 T N 1.141 115.792 114.554 0.162 0.000 2.900 68 T HA 0.313 4.662 4.350 -0.002 0.000 0.303 68 T C -1.402 173.340 174.700 0.069 0.000 1.142 68 T CA -0.657 61.505 62.100 0.103 0.000 1.007 68 T CB 1.612 70.463 68.868 -0.029 0.000 1.156 68 T HN 0.865 nan 8.240 nan 0.000 0.490 69 E N 2.320 122.458 120.200 -0.104 0.000 2.376 69 E HA 0.464 4.813 4.350 -0.002 0.000 0.266 69 E C -0.761 175.765 176.600 -0.124 0.000 1.009 69 E CA -0.140 55.962 56.400 -0.495 0.000 0.902 69 E CB 0.258 29.672 29.700 -0.477 0.000 0.972 69 E HN 0.418 nan 8.360 nan 0.000 0.439 70 F N 0.662 120.359 119.950 -0.421 0.000 2.686 70 F HA 0.556 5.081 4.527 -0.002 0.000 0.311 70 F C -1.412 174.236 175.800 -0.252 0.000 1.128 70 F CA -1.321 56.491 58.000 -0.314 0.000 0.946 70 F CB 1.344 40.062 39.000 -0.471 0.000 1.336 70 F HN 0.117 nan 8.300 nan 0.000 0.457 71 T N 4.017 118.291 114.554 -0.467 0.000 2.934 71 T HA 0.451 4.800 4.350 -0.002 0.000 0.328 71 T C -2.855 171.592 174.700 -0.423 0.000 1.068 71 T CA -1.038 60.774 62.100 -0.480 0.000 1.018 71 T CB 1.205 69.956 68.868 -0.195 0.000 1.009 71 T HN 0.468 nan 8.240 nan 0.000 0.471 72 P HA 0.339 nan 4.420 nan 0.000 0.272 72 P C -0.176 177.158 177.300 0.056 0.000 1.223 72 P CA -0.179 62.831 63.100 -0.150 0.000 0.784 72 P CB 0.845 32.496 31.700 -0.081 0.000 0.923 73 T N -2.561 112.111 114.554 0.196 0.000 2.742 73 T HA 0.321 4.670 4.350 -0.002 0.000 0.282 73 T C 0.918 175.708 174.700 0.151 0.000 1.025 73 T CA -0.612 61.568 62.100 0.133 0.000 1.020 73 T CB 1.403 70.335 68.868 0.106 0.000 1.317 73 T HN 0.293 nan 8.240 nan 0.000 0.538 74 E N 0.015 120.272 120.200 0.095 0.000 2.158 74 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 74 E C 1.867 178.513 176.600 0.076 0.000 0.982 74 E CA 0.678 57.124 56.400 0.077 0.000 0.823 74 E CB 0.053 29.781 29.700 0.046 0.000 0.766 74 E HN 0.517 nan 8.360 nan 0.000 0.468 75 K N 0.795 121.237 120.400 0.071 0.000 1.967 75 K HA -0.056 4.263 4.320 -0.002 0.000 0.212 75 K C 0.387 177.018 176.600 0.053 0.000 1.044 75 K CA 0.747 57.064 56.287 0.050 0.000 0.942 75 K CB 0.016 32.537 32.500 0.035 0.000 0.726 75 K HN 0.015 nan 8.250 nan 0.000 0.440 76 D N 2.333 122.772 120.400 0.066 0.000 2.488 76 D HA -0.025 4.614 4.640 -0.002 0.000 0.238 76 D C -0.318 175.979 176.300 -0.005 0.000 1.138 76 D CA 0.834 54.820 54.000 -0.023 0.000 0.873 76 D CB 0.625 41.412 40.800 -0.023 0.000 1.183 76 D HN 0.165 nan 8.370 nan 0.000 0.458 77 E N 1.351 121.463 120.200 -0.146 0.000 2.183 77 E HA 0.357 4.706 4.350 -0.002 0.000 0.271 77 E C -0.798 175.677 176.600 -0.208 0.000 0.919 77 E CA -0.670 55.715 56.400 -0.025 0.000 0.781 77 E CB 1.455 31.159 29.700 0.005 0.000 1.140 77 E HN 0.339 nan 8.360 nan 0.000 0.402 78 Y N 0.241 120.700 120.300 0.266 0.000 2.524 78 Y HA 0.671 5.220 4.550 -0.002 0.000 0.344 78 Y C 0.075 176.075 175.900 0.167 0.000 1.012 78 Y CA -0.623 57.583 58.100 0.177 0.000 1.068 78 Y CB 2.320 40.842 38.460 0.102 0.000 1.249 78 Y HN 0.635 nan 8.280 nan 0.000 0.468 79 A N 0.499 123.458 122.820 0.232 0.000 2.581 79 A HA 0.710 5.028 4.320 -0.002 0.000 0.290 79 A C -1.881 175.748 177.584 0.075 0.000 1.119 79 A CA -0.746 51.381 52.037 0.151 0.000 0.670 79 A CB 1.155 20.215 19.000 0.100 0.000 1.280 79 A HN 0.839 nan 8.150 nan 0.000 0.425 80 c N 0.495 119.123 118.600 0.047 0.000 2.441 80 c HA 0.857 5.426 4.570 -0.002 0.000 0.318 80 c C -0.193 173.880 174.090 -0.030 0.000 1.222 80 c CA -0.460 55.862 56.329 -0.012 0.000 1.474 80 c CB 0.661 43.163 42.510 -0.013 0.000 2.125 80 c HN 0.918 nan 8.230 nan 0.000 0.479 81 R N 4.573 125.033 120.500 -0.067 0.000 2.437 81 R HA 0.786 5.124 4.340 -0.002 0.000 0.310 81 R C -1.759 174.468 176.300 -0.123 0.000 0.955 81 R CA -0.336 55.721 56.100 -0.071 0.000 0.851 81 R CB 1.478 31.746 30.300 -0.054 0.000 1.161 81 R HN 0.663 nan 8.270 nan 0.000 0.446 82 V N 4.306 124.152 119.914 -0.114 0.000 2.588 82 V HA 0.401 4.519 4.120 -0.002 0.000 0.304 82 V C -0.684 175.344 176.094 -0.111 0.000 1.042 82 V CA -0.969 61.236 62.300 -0.158 0.000 0.877 82 V CB 1.835 33.549 31.823 -0.181 0.000 0.996 82 V HN 0.728 nan 8.190 nan 0.000 0.425 83 N N 2.358 120.990 118.700 -0.114 0.000 2.269 83 N HA 0.562 5.300 4.740 -0.002 0.000 0.304 83 N C -1.293 174.206 175.510 -0.019 0.000 1.072 83 N CA -0.416 52.598 53.050 -0.059 0.000 0.802 83 N CB 1.766 40.218 38.487 -0.058 0.000 1.348 83 N HN 0.917 nan 8.380 nan 0.000 0.484 84 H N 1.345 120.349 119.070 -0.110 0.000 3.042 84 H HA 0.156 4.711 4.556 -0.002 0.000 0.346 84 H C 0.125 175.430 175.328 -0.039 0.000 1.294 84 H CA -0.507 55.484 56.048 -0.094 0.000 1.141 84 H CB 1.730 31.423 29.762 -0.115 0.000 1.872 84 H HN 0.268 nan 8.280 nan 0.000 0.541 85 V N 2.846 122.465 119.914 -0.491 0.000 2.546 85 V HA -0.236 3.883 4.120 -0.002 0.000 0.254 85 V C 2.051 178.105 176.094 -0.066 0.000 1.076 85 V CA 3.118 65.266 62.300 -0.252 0.000 1.087 85 V CB -0.654 31.007 31.823 -0.270 0.000 0.674 85 V HN 0.904 nan 8.190 nan 0.000 0.470 86 T N -2.035 112.571 114.554 0.088 0.000 3.085 86 T HA 0.149 4.498 4.350 -0.002 0.000 0.263 86 T C 0.574 175.335 174.700 0.102 0.000 1.127 86 T CA 0.299 62.495 62.100 0.160 0.000 1.103 86 T CB -0.372 68.665 68.868 0.282 0.000 0.921 86 T HN 0.391 nan 8.240 nan 0.000 0.510 87 L N 2.220 123.493 121.223 0.084 0.000 2.307 87 L HA 0.428 4.767 4.340 -0.002 0.000 0.284 87 L C 1.465 178.347 176.870 0.019 0.000 1.023 87 L CA -0.739 54.129 54.840 0.046 0.000 0.810 87 L CB 1.805 43.887 42.059 0.039 0.000 1.231 87 L HN 0.118 nan 8.230 nan 0.000 0.423 88 S N 1.284 116.992 115.700 0.014 0.000 2.461 88 S HA -0.033 4.436 4.470 -0.002 0.000 0.228 88 S C 0.384 174.983 174.600 -0.001 0.000 1.005 88 S CA 0.092 58.295 58.200 0.004 0.000 0.942 88 S CB -0.195 63.009 63.200 0.006 0.000 0.776 88 S HN 0.748 nan 8.310 nan 0.000 0.514 89 Q N -0.375 119.424 119.800 -0.000 0.000 2.418 89 Q HA 0.663 5.001 4.340 -0.002 0.000 0.282 89 Q C -3.496 172.498 176.000 -0.009 0.000 1.044 89 Q CA -2.569 53.230 55.803 -0.006 0.000 0.813 89 Q CB 0.618 29.353 28.738 -0.005 0.000 1.428 89 Q HN -0.096 nan 8.270 nan 0.000 0.402 90 P HA -0.020 nan 4.420 nan 0.000 0.265 90 P C -1.245 176.043 177.300 -0.020 0.000 1.187 90 P CA -0.021 63.064 63.100 -0.026 0.000 0.766 90 P CB 0.466 32.147 31.700 -0.032 0.000 0.820 91 K N 3.079 123.463 120.400 -0.027 0.000 2.185 91 K HA 0.483 4.802 4.320 -0.002 0.000 0.269 91 K C -0.785 175.803 176.600 -0.019 0.000 0.987 91 K CA -0.509 55.767 56.287 -0.018 0.000 0.865 91 K CB 0.521 33.009 32.500 -0.019 0.000 1.090 91 K HN 0.395 nan 8.250 nan 0.000 0.450 92 I N 4.635 125.202 120.570 -0.004 0.000 2.406 92 I HA 0.262 4.431 4.170 -0.002 0.000 0.290 92 I C -0.829 175.302 176.117 0.024 0.000 0.999 92 I CA -1.205 60.098 61.300 0.005 0.000 1.124 92 I CB 1.957 39.962 38.000 0.007 0.000 1.289 92 I HN 0.278 nan 8.210 nan 0.000 0.441 93 V N 6.671 126.608 119.914 0.038 0.000 2.409 93 V HA 0.306 4.425 4.120 -0.002 0.000 0.291 93 V C 0.071 176.226 176.094 0.102 0.000 1.020 93 V CA -0.939 61.401 62.300 0.066 0.000 0.848 93 V CB 1.673 33.540 31.823 0.074 0.000 0.990 93 V HN 0.647 nan 8.190 nan 0.000 0.430 94 K N 3.272 123.736 120.400 0.108 0.000 2.270 94 K HA 0.186 4.505 4.320 -0.002 0.000 0.276 94 K C -0.479 176.257 176.600 0.226 0.000 1.023 94 K CA -0.463 55.914 56.287 0.149 0.000 0.955 94 K CB 1.140 33.700 32.500 0.100 0.000 0.975 94 K HN 0.675 nan 8.250 nan 0.000 0.471 95 W N 4.199 125.558 121.300 0.099 0.000 2.308 95 W HA 0.002 4.660 4.660 -0.002 0.000 0.324 95 W C -0.443 176.149 176.519 0.121 0.000 1.387 95 W CA 0.113 57.528 57.345 0.117 0.000 1.250 95 W CB 0.315 29.857 29.460 0.137 0.000 1.257 95 W HN 0.444 nan 8.180 nan 0.000 0.554 96 D N 5.610 125.827 120.400 -0.306 0.000 2.481 96 D HA 0.169 4.808 4.640 -0.002 0.000 0.246 96 D C 1.204 177.114 176.300 -0.651 0.000 1.109 96 D CA -0.512 53.235 54.000 -0.420 0.000 0.845 96 D CB 1.113 41.827 40.800 -0.143 0.000 1.160 96 D HN 0.630 nan 8.370 nan 0.000 0.534 97 R N 2.182 122.144 120.500 -0.897 0.000 2.174 97 R HA -0.166 4.172 4.340 -0.002 0.000 0.253 97 R C 0.103 176.294 176.300 -0.183 0.000 1.165 97 R CA 1.648 57.380 56.100 -0.613 0.000 0.984 97 R CB 0.267 30.291 30.300 -0.460 0.000 0.873 97 R HN 0.420 nan 8.270 nan 0.000 0.456 98 D N -0.953 119.359 120.400 -0.147 0.000 2.342 98 D HA 0.103 4.742 4.640 -0.002 0.000 0.221 98 D C 0.403 176.695 176.300 -0.014 0.000 1.101 98 D CA 0.495 54.465 54.000 -0.051 0.000 0.837 98 D CB 0.389 41.159 40.800 -0.050 0.000 0.938 98 D HN 0.253 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.603 119.600 0.004 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.325 55.300 0.042 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411