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 3cch_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.174 176.117 0.095 0.000 1.063 1 I CA 0.000 61.334 61.300 0.056 0.000 1.566 1 I CB 0.000 38.024 38.000 0.041 0.000 1.214 2 Q N 5.471 125.352 119.800 0.135 0.000 2.359 2 Q HA 0.717 5.057 4.340 -0.000 0.000 0.275 2 Q C -1.367 174.771 176.000 0.228 0.000 1.082 2 Q CA -1.255 54.686 55.803 0.230 0.000 0.849 2 Q CB 2.510 31.376 28.738 0.213 0.000 1.377 2 Q HN 0.415 nan 8.270 nan 0.000 0.452 3 K N 0.936 121.522 120.400 0.310 0.000 2.244 3 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 3 K C -0.907 175.825 176.600 0.219 0.000 0.951 3 K CA -0.592 55.831 56.287 0.225 0.000 0.826 3 K CB 1.856 34.474 32.500 0.196 0.000 1.108 3 K HN 0.471 nan 8.250 nan 0.000 0.433 4 T N 5.335 119.977 114.554 0.147 0.000 2.737 4 T HA 0.146 4.495 4.350 -0.000 0.000 0.296 4 T C -2.195 172.544 174.700 0.065 0.000 0.922 4 T CA -1.326 60.834 62.100 0.100 0.000 1.079 4 T CB 0.238 69.157 68.868 0.085 0.000 0.892 4 T HN 0.343 nan 8.240 nan 0.000 0.514 5 P HA 0.072 nan 4.420 nan 0.000 0.265 5 P C -0.451 176.871 177.300 0.037 0.000 1.193 5 P CA -0.344 62.781 63.100 0.041 0.000 0.765 5 P CB 0.571 32.162 31.700 -0.183 0.000 0.823 6 Q N 2.334 122.170 119.800 0.061 0.000 2.243 6 Q HA 0.513 4.853 4.340 -0.000 0.000 0.252 6 Q C 0.046 176.063 176.000 0.028 0.000 0.909 6 Q CA -0.343 55.483 55.803 0.038 0.000 0.922 6 Q CB 1.325 30.083 28.738 0.033 0.000 1.215 6 Q HN 0.460 nan 8.270 nan 0.000 0.427 7 I N 1.633 122.230 120.570 0.045 0.000 2.498 7 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 7 I C -0.229 175.964 176.117 0.127 0.000 1.032 7 I CA -0.508 60.829 61.300 0.062 0.000 1.073 7 I CB 1.951 39.970 38.000 0.030 0.000 1.251 7 I HN 0.293 nan 8.210 nan 0.000 0.426 8 Q N 4.522 124.450 119.800 0.213 0.000 2.375 8 Q HA 0.731 5.071 4.340 -0.000 0.000 0.271 8 Q C -1.529 174.653 176.000 0.303 0.000 1.074 8 Q CA -0.901 55.087 55.803 0.309 0.000 0.808 8 Q CB 3.640 32.639 28.738 0.435 0.000 1.327 8 Q HN 0.367 nan 8.270 nan 0.000 0.441 9 V N 3.044 123.142 119.914 0.307 0.000 2.588 9 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 9 V C -1.340 174.976 176.094 0.369 0.000 1.042 9 V CA -0.663 61.733 62.300 0.162 0.000 0.877 9 V CB 1.074 32.988 31.823 0.151 0.000 0.996 9 V HN 0.789 nan 8.190 nan 0.000 0.425 10 Y N 1.546 121.932 120.300 0.144 0.000 2.732 10 Y HA 0.699 5.249 4.550 0.001 0.000 0.342 10 Y C -0.392 175.478 175.900 -0.050 0.000 1.203 10 Y CA -1.073 57.162 58.100 0.225 0.000 1.092 10 Y CB 0.806 39.370 38.460 0.174 0.000 1.345 10 Y HN 0.575 nan 8.280 nan 0.000 0.458 11 S N 1.241 117.057 115.700 0.193 0.000 2.646 11 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 11 S C 0.841 175.539 174.600 0.163 0.000 1.222 11 S CA -0.353 57.856 58.200 0.015 0.000 1.014 11 S CB 2.134 65.447 63.200 0.189 0.000 0.991 11 S HN 1.055 nan 8.310 nan 0.000 0.533 12 R N 0.705 121.217 120.500 0.021 0.000 2.070 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 12 R C -0.016 176.160 176.300 -0.207 0.000 1.137 12 R CA 1.335 57.365 56.100 -0.117 0.000 0.945 12 R CB -0.421 29.711 30.300 -0.280 0.000 0.845 12 R HN 0.852 nan 8.270 nan 0.000 0.430 13 H N -0.371 118.765 119.070 0.110 0.000 2.544 13 H HA 0.344 4.899 4.556 -0.000 0.000 0.342 13 H C -2.315 173.092 175.328 0.131 0.000 1.185 13 H CA -2.412 53.693 56.048 0.095 0.000 1.264 13 H CB 1.022 30.822 29.762 0.064 0.000 1.607 13 H HN 0.105 nan 8.280 nan 0.000 0.550 14 P HA -0.018 nan 4.420 nan 0.000 0.262 14 P C -2.416 175.010 177.300 0.210 0.000 1.182 14 P CA -0.783 62.436 63.100 0.198 0.000 0.761 14 P CB -0.147 31.636 31.700 0.138 0.000 0.795 15 P HA 0.131 nan 4.420 nan 0.000 0.271 15 P C -0.590 176.811 177.300 0.169 0.000 1.216 15 P CA 0.344 63.615 63.100 0.286 0.000 0.771 15 P CB 1.034 33.045 31.700 0.518 0.000 0.864 16 E N 2.158 122.421 120.200 0.105 0.000 2.302 16 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 16 E C -0.619 176.000 176.600 0.032 0.000 0.897 16 E CA -0.823 55.614 56.400 0.061 0.000 0.809 16 E CB 1.093 30.812 29.700 0.032 0.000 1.270 16 E HN 0.368 nan 8.360 nan 0.000 0.410 17 N N 0.874 119.606 118.700 0.054 0.000 2.219 17 N HA -0.063 4.677 4.740 -0.000 0.000 0.263 17 N C 1.204 176.717 175.510 0.005 0.000 1.269 17 N CA 1.830 54.904 53.050 0.041 0.000 0.831 17 N CB 0.651 39.171 38.487 0.055 0.000 1.059 17 N HN 0.942 nan 8.380 nan 0.000 0.475 18 G N 0.913 109.702 108.800 -0.018 0.000 2.241 18 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 18 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 18 G C -0.185 174.680 174.900 -0.058 0.000 0.998 18 G CA 0.104 45.186 45.100 -0.030 0.000 0.621 18 G HN 0.481 nan 8.290 nan 0.000 0.519 19 K N 1.656 122.009 120.400 -0.079 0.000 2.240 19 K HA 0.565 4.885 4.320 -0.000 0.000 0.271 19 K C -2.510 173.997 176.600 -0.155 0.000 1.018 19 K CA -2.629 53.604 56.287 -0.090 0.000 0.874 19 K CB 1.423 33.886 32.500 -0.062 0.000 1.098 19 K HN 0.114 nan 8.250 nan 0.000 0.458 20 P HA 0.107 nan 4.420 nan 0.000 0.266 20 P C -0.170 177.063 177.300 -0.111 0.000 1.195 20 P CA 0.059 63.072 63.100 -0.145 0.000 0.768 20 P CB 0.608 32.264 31.700 -0.074 0.000 0.838 21 N N 1.489 120.135 118.700 -0.090 0.000 3.344 21 N HA 0.427 5.167 4.740 -0.000 0.000 0.296 21 N C -1.845 173.831 175.510 0.276 0.000 1.571 21 N CA -0.392 52.717 53.050 0.098 0.000 0.844 21 N CB 1.203 39.718 38.487 0.047 0.000 1.718 21 N HN 0.006 nan 8.380 nan 0.000 0.589 22 I N 1.869 122.624 120.570 0.309 0.000 2.509 22 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 22 I C -0.543 175.491 176.117 -0.137 0.000 1.020 22 I CA -0.674 60.710 61.300 0.140 0.000 1.088 22 I CB 1.281 39.323 38.000 0.070 0.000 1.267 22 I HN 0.430 nan 8.210 nan 0.000 0.430 23 L N 7.011 127.888 121.223 -0.575 0.000 2.282 23 L HA 0.498 4.837 4.340 -0.000 0.000 0.288 23 L C -0.371 176.145 176.870 -0.589 0.000 1.033 23 L CA 0.017 54.242 54.840 -1.025 0.000 0.807 23 L CB 0.692 41.702 42.059 -1.748 0.000 1.209 23 L HN 0.445 nan 8.230 nan 0.000 0.423 24 N N 3.346 121.653 118.700 -0.656 0.000 2.405 24 N HA 0.371 5.111 4.740 -0.000 0.000 0.299 24 N C -1.272 173.894 175.510 -0.575 0.000 1.075 24 N CA -0.343 52.349 53.050 -0.597 0.000 0.884 24 N CB 1.898 39.866 38.487 -0.865 0.000 1.194 24 N HN 0.619 nan 8.380 nan 0.000 0.491 25 c N 3.691 122.126 118.600 -0.276 0.000 2.321 25 c HA 0.422 4.992 4.570 -0.000 0.000 0.323 25 c C -0.997 173.143 174.090 0.083 0.000 1.191 25 c CA -0.724 55.534 56.329 -0.117 0.000 1.455 25 c CB -1.450 41.008 42.510 -0.087 0.000 2.083 25 c HN 0.628 nan 8.230 nan 0.000 0.442 26 Y N 5.627 125.938 120.300 0.019 0.000 2.335 26 Y HA 0.684 5.233 4.550 -0.002 0.000 0.339 26 Y C -0.536 175.458 175.900 0.156 0.000 0.987 26 Y CA -0.655 57.529 58.100 0.141 0.000 1.140 26 Y CB 1.382 40.000 38.460 0.264 0.000 1.173 26 Y HN 0.556 nan 8.280 nan 0.000 0.486 27 V N 5.930 125.831 119.914 -0.021 0.000 2.487 27 V HA 0.673 4.793 4.120 -0.000 0.000 0.298 27 V C -0.271 175.853 176.094 0.049 0.000 1.028 27 V CA -0.522 61.773 62.300 -0.009 0.000 0.860 27 V CB 1.623 33.454 31.823 0.013 0.000 0.991 27 V HN 0.871 nan 8.190 nan 0.000 0.427 28 T N 0.488 115.072 114.554 0.051 0.000 2.841 28 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 28 T C -0.480 174.298 174.700 0.130 0.000 1.166 28 T CA -0.618 61.498 62.100 0.025 0.000 1.007 28 T CB 2.042 70.762 68.868 -0.247 0.000 1.253 28 T HN 0.576 nan 8.240 nan 0.000 0.511 29 Q N -0.180 119.612 119.800 -0.013 0.000 2.493 29 Q HA -0.138 4.202 4.340 -0.000 0.000 0.278 29 Q C -0.790 175.264 176.000 0.089 0.000 1.216 29 Q CA 0.735 56.546 55.803 0.014 0.000 0.875 29 Q CB -2.512 26.248 28.738 0.037 0.000 1.262 29 Q HN 0.795 nan 8.270 nan 0.000 0.468 30 F N -2.075 117.932 119.950 0.095 0.000 2.579 30 F HA 0.891 5.416 4.527 -0.003 0.000 0.324 30 F C -0.046 175.933 175.800 0.300 0.000 1.058 30 F CA -1.190 56.828 58.000 0.030 0.000 0.944 30 F CB 1.717 40.508 39.000 -0.348 0.000 1.245 30 F HN 0.055 nan 8.300 nan 0.000 0.477 31 H N 1.125 120.464 119.070 0.449 0.000 3.129 31 H HA 0.339 4.896 4.556 0.003 0.000 0.342 31 H C -3.316 172.308 175.328 0.492 0.000 1.092 31 H CA -1.501 54.822 56.048 0.459 0.000 1.310 31 H CB 3.134 33.075 29.762 0.298 0.000 1.932 31 H HN 0.510 nan 8.280 nan 0.000 0.507 32 P HA 0.272 nan 4.420 nan 0.000 0.281 32 P C -2.404 174.860 177.300 -0.059 0.000 1.281 32 P CA -1.636 61.195 63.100 -0.449 0.000 0.811 32 P CB 0.962 32.466 31.700 -0.326 0.000 1.154 33 P HA -0.038 nan 4.420 nan 0.000 0.233 33 P C 0.337 177.607 177.300 -0.051 0.000 1.167 33 P CA 1.021 63.819 63.100 -0.502 0.000 0.770 33 P CB -0.469 30.388 31.700 -1.406 0.000 0.837 34 H N 0.580 119.586 119.070 -0.106 0.000 2.929 34 H HA 0.443 4.995 4.556 -0.007 0.000 0.317 34 H C -0.270 175.070 175.328 0.019 0.000 1.031 34 H CA 0.306 56.317 56.048 -0.061 0.000 1.466 34 H CB -0.253 29.446 29.762 -0.104 0.000 1.482 34 H HN -0.063 nan 8.280 nan 0.000 0.561 35 I N 3.446 123.603 120.570 -0.689 0.000 2.882 35 I HA 0.251 4.420 4.170 -0.000 0.000 0.298 35 I C -1.584 174.240 176.117 -0.489 0.000 1.462 35 I CA -0.635 60.382 61.300 -0.472 0.000 1.000 35 I CB 1.981 39.694 38.000 -0.479 0.000 1.340 35 I HN 0.717 nan 8.210 nan 0.000 0.462 36 E N 6.121 126.127 120.200 -0.323 0.000 2.241 36 E HA 0.615 4.965 4.350 -0.000 0.000 0.263 36 E C -1.722 174.781 176.600 -0.163 0.000 0.882 36 E CA -0.509 55.762 56.400 -0.214 0.000 0.769 36 E CB 1.736 31.349 29.700 -0.145 0.000 1.185 36 E HN 0.436 nan 8.360 nan 0.000 0.415 37 I N 3.329 123.818 120.570 -0.134 0.000 2.509 37 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 37 I C -0.480 175.587 176.117 -0.083 0.000 1.020 37 I CA -0.618 60.615 61.300 -0.113 0.000 1.088 37 I CB 1.961 39.897 38.000 -0.108 0.000 1.267 37 I HN 0.398 nan 8.210 nan 0.000 0.430 38 Q N 6.252 126.005 119.800 -0.078 0.000 2.372 38 Q HA 0.647 4.987 4.340 -0.000 0.000 0.273 38 Q C -1.295 174.664 176.000 -0.069 0.000 1.078 38 Q CA -0.843 54.921 55.803 -0.066 0.000 0.806 38 Q CB 3.315 32.020 28.738 -0.055 0.000 1.332 38 Q HN 0.535 nan 8.270 nan 0.000 0.435 39 M N 2.883 122.446 119.600 -0.062 0.000 2.300 39 M HA 0.515 4.995 4.480 -0.000 0.000 0.348 39 M C -0.909 175.376 176.300 -0.024 0.000 1.151 39 M CA -0.540 54.725 55.300 -0.059 0.000 1.046 39 M CB 1.173 33.723 32.600 -0.083 0.000 1.647 39 M HN 0.341 nan 8.290 nan 0.000 0.451 40 L N 2.633 123.853 121.223 -0.005 0.000 2.341 40 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 40 L C -0.393 176.507 176.870 0.051 0.000 1.005 40 L CA -0.748 54.096 54.840 0.007 0.000 0.818 40 L CB 2.018 44.060 42.059 -0.029 0.000 1.259 40 L HN 0.670 nan 8.230 nan 0.000 0.418 41 K N 3.575 123.983 120.400 0.013 0.000 2.307 41 K HA 0.254 4.574 4.320 -0.000 0.000 0.263 41 K C -0.206 176.320 176.600 -0.123 0.000 0.973 41 K CA -0.498 55.717 56.287 -0.121 0.000 0.846 41 K CB 0.686 33.171 32.500 -0.025 0.000 1.100 41 K HN 0.575 nan 8.250 nan 0.000 0.438 42 N N 3.342 121.938 118.700 -0.174 0.000 2.707 42 N HA -0.230 4.509 4.740 -0.000 0.000 0.253 42 N C 0.575 176.079 175.510 -0.009 0.000 0.998 42 N CA 1.540 54.548 53.050 -0.070 0.000 0.751 42 N CB -1.179 37.263 38.487 -0.075 0.000 0.920 42 N HN 1.103 nan 8.380 nan 0.000 0.539 43 G N -1.612 107.199 108.800 0.019 0.000 2.234 43 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 43 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 43 G C 0.121 175.025 174.900 0.006 0.000 0.987 43 G CA 0.902 46.018 45.100 0.027 0.000 0.625 43 G HN 0.523 nan 8.290 nan 0.000 0.532 44 K N 0.764 121.161 120.400 -0.005 0.000 2.206 44 K HA 0.445 4.765 4.320 -0.000 0.000 0.264 44 K C 0.425 177.024 176.600 -0.002 0.000 0.967 44 K CA -0.767 55.519 56.287 -0.003 0.000 0.844 44 K CB 1.184 33.683 32.500 -0.002 0.000 1.099 44 K HN 0.081 nan 8.250 nan 0.000 0.441 45 K N 3.464 123.861 120.400 -0.005 0.000 2.473 45 K HA -0.046 4.274 4.320 -0.000 0.000 0.277 45 K C -0.262 176.338 176.600 -0.000 0.000 1.052 45 K CA 0.409 56.691 56.287 -0.008 0.000 1.114 45 K CB 0.141 32.634 32.500 -0.012 0.000 0.869 45 K HN 0.503 nan 8.250 nan 0.000 0.481 46 I N 7.953 128.524 120.570 0.002 0.000 2.471 46 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 46 I C -1.595 174.515 176.117 -0.011 0.000 1.079 46 I CA -1.849 59.456 61.300 0.009 0.000 1.398 46 I CB 0.748 38.760 38.000 0.020 0.000 1.403 46 I HN 0.488 nan 8.210 nan 0.000 0.530 47 P HA 0.163 nan 4.420 nan 0.000 0.279 47 P C -1.108 176.176 177.300 -0.027 0.000 1.252 47 P CA -0.492 62.598 63.100 -0.016 0.000 0.811 47 P CB 0.747 32.442 31.700 -0.008 0.000 1.035 48 K N -0.909 119.469 120.400 -0.036 0.000 4.854 48 K HA -0.056 4.264 4.320 -0.000 0.000 0.338 48 K C -1.025 175.525 176.600 -0.084 0.000 1.013 48 K CA 0.366 56.623 56.287 -0.051 0.000 1.072 48 K CB -2.468 30.009 32.500 -0.038 0.000 1.642 48 K HN 0.303 nan 8.250 nan 0.000 0.426 49 V N 2.921 122.775 119.914 -0.100 0.000 2.376 49 V HA 0.136 4.255 4.120 -0.000 0.000 0.287 49 V C 0.607 176.590 176.094 -0.185 0.000 1.015 49 V CA -0.822 61.387 62.300 -0.152 0.000 0.834 49 V CB 1.779 33.534 31.823 -0.115 0.000 1.001 49 V HN 0.266 nan 8.190 nan 0.000 0.428 50 E N 3.960 123.955 120.200 -0.343 0.000 2.414 50 E HA 0.217 4.567 4.350 -0.000 0.000 0.263 50 E C -0.476 176.030 176.600 -0.156 0.000 1.000 50 E CA 0.003 56.203 56.400 -0.333 0.000 0.914 50 E CB 1.200 30.435 29.700 -0.776 0.000 0.948 50 E HN 0.516 nan 8.360 nan 0.000 0.444 51 M N 2.238 121.832 119.600 -0.010 0.000 2.165 51 M HA 0.116 4.595 4.480 -0.000 0.000 0.283 51 M C -0.379 175.974 176.300 0.089 0.000 0.978 51 M CA -0.332 54.996 55.300 0.047 0.000 0.948 51 M CB 1.446 34.051 32.600 0.009 0.000 1.599 51 M HN 0.430 nan 8.290 nan 0.000 0.450 52 S N 2.458 118.236 115.700 0.130 0.000 2.606 52 S HA 0.354 4.823 4.470 -0.000 0.000 0.257 52 S C -0.130 174.513 174.600 0.072 0.000 1.327 52 S CA -0.498 57.767 58.200 0.109 0.000 0.984 52 S CB 0.376 63.654 63.200 0.130 0.000 0.941 52 S HN 0.693 nan 8.310 nan 0.000 0.576 53 D N 0.677 121.107 120.400 0.051 0.000 2.344 53 D HA 0.108 4.748 4.640 -0.000 0.000 0.244 53 D C 0.299 176.606 176.300 0.011 0.000 1.134 53 D CA -0.221 53.798 54.000 0.032 0.000 0.930 53 D CB 0.455 41.271 40.800 0.026 0.000 1.175 53 D HN 0.717 nan 8.370 nan 0.000 0.437 54 M N 1.172 120.788 119.600 0.026 0.000 2.290 54 M HA -0.024 4.456 4.480 -0.000 0.000 0.356 54 M C -0.685 175.621 176.300 0.011 0.000 1.448 54 M CA 0.962 56.289 55.300 0.046 0.000 0.993 54 M CB 0.042 32.687 32.600 0.076 0.000 1.934 54 M HN 0.080 nan 8.290 nan 0.000 0.461 55 S N 4.733 120.359 115.700 -0.123 0.000 2.569 55 S HA 0.830 5.300 4.470 -0.000 0.000 0.280 55 S C -1.208 173.239 174.600 -0.255 0.000 1.111 55 S CA -0.703 57.305 58.200 -0.319 0.000 0.887 55 S CB 1.556 64.293 63.200 -0.772 0.000 1.095 55 S HN 0.658 nan 8.310 nan 0.000 0.476 56 F N -0.314 119.491 119.950 -0.241 0.000 2.611 56 F HA 0.887 5.412 4.527 -0.003 0.000 0.324 56 F C -0.155 175.638 175.800 -0.013 0.000 1.061 56 F CA -0.808 57.000 58.000 -0.319 0.000 0.954 56 F CB 0.769 39.252 39.000 -0.863 0.000 1.301 56 F HN 0.387 nan 8.300 nan 0.000 0.482 57 S N 0.640 116.502 115.700 0.270 0.000 2.713 57 S HA 0.312 4.782 4.470 -0.000 0.000 0.283 57 S C 0.737 175.346 174.600 0.015 0.000 1.161 57 S CA -0.795 57.468 58.200 0.106 0.000 0.999 57 S CB 1.651 64.873 63.200 0.037 0.000 1.039 57 S HN 0.718 nan 8.310 nan 0.000 0.548 58 K N 0.986 121.311 120.400 -0.125 0.000 2.280 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 58 K C 0.702 177.054 176.600 -0.413 0.000 1.047 58 K CA 1.347 57.474 56.287 -0.268 0.000 0.942 58 K CB -0.116 32.259 32.500 -0.209 0.000 0.739 58 K HN 0.573 nan 8.250 nan 0.000 0.457 59 D N -1.835 118.414 120.400 -0.251 0.000 2.336 59 D HA -0.075 4.565 4.640 -0.000 0.000 0.228 59 D C -0.310 175.927 176.300 -0.104 0.000 1.120 59 D CA -0.305 53.550 54.000 -0.240 0.000 0.839 59 D CB -0.529 40.217 40.800 -0.089 0.000 0.932 59 D HN 0.384 nan 8.370 nan 0.000 0.509 60 W N -1.247 120.022 121.300 -0.052 0.000 1.628 60 W HA -0.287 4.372 4.660 -0.002 0.000 0.245 60 W C 0.600 176.871 176.519 -0.413 0.000 0.995 60 W CA 0.229 57.402 57.345 -0.287 0.000 0.424 60 W CB -1.942 27.341 29.460 -0.296 0.000 2.004 60 W HN 0.038 nan 8.180 nan 0.000 1.271 61 S N 0.309 115.988 115.700 -0.035 0.000 2.585 61 S HA 0.504 4.974 4.470 -0.000 0.000 0.273 61 S C -0.160 174.279 174.600 -0.267 0.000 1.339 61 S CA -0.351 57.796 58.200 -0.088 0.000 1.028 61 S CB 0.305 63.493 63.200 -0.019 0.000 0.906 61 S HN 0.063 nan 8.310 nan 0.000 0.528 62 F N 3.032 122.832 119.950 -0.250 0.000 2.432 62 F HA 0.592 5.122 4.527 0.005 0.000 0.329 62 F C 0.016 175.373 175.800 -0.738 0.000 1.076 62 F CA -0.525 57.189 58.000 -0.477 0.000 1.018 62 F CB 1.202 39.829 39.000 -0.621 0.000 1.201 62 F HN 0.613 nan 8.300 nan 0.000 0.489 63 Y N 0.207 120.386 120.300 -0.202 0.000 2.609 63 Y HA 0.827 5.380 4.550 0.004 0.000 0.336 63 Y C -1.948 174.066 175.900 0.191 0.000 1.129 63 Y CA -1.720 56.355 58.100 -0.042 0.000 1.040 63 Y CB 1.307 39.710 38.460 -0.096 0.000 1.310 63 Y HN 0.374 nan 8.280 nan 0.000 0.460 64 I N 3.143 123.946 120.570 0.389 0.000 2.752 64 I HA 0.317 4.486 4.170 -0.000 0.000 0.295 64 I C -1.699 174.663 176.117 0.410 0.000 1.219 64 I CA -0.727 60.760 61.300 0.312 0.000 1.030 64 I CB 2.314 40.462 38.000 0.247 0.000 1.259 64 I HN 0.708 nan 8.210 nan 0.000 0.423 65 L N 5.168 126.617 121.223 0.378 0.000 2.296 65 L HA 0.819 5.159 4.340 -0.000 0.000 0.286 65 L C -0.236 176.765 176.870 0.219 0.000 1.023 65 L CA -0.108 54.935 54.840 0.338 0.000 0.812 65 L CB 1.258 43.469 42.059 0.254 0.000 1.223 65 L HN 0.709 nan 8.230 nan 0.000 0.421 66 A N 4.814 127.728 122.820 0.157 0.000 2.337 66 A HA 0.833 5.153 4.320 -0.000 0.000 0.329 66 A C -1.161 176.477 177.584 0.090 0.000 1.146 66 A CA -0.409 51.684 52.037 0.093 0.000 0.800 66 A CB 0.679 19.682 19.000 0.005 0.000 1.220 66 A HN 0.945 nan 8.150 nan 0.000 0.472 67 H N -0.357 118.654 119.070 -0.098 0.000 3.046 67 H HA 0.799 5.355 4.556 0.000 0.000 0.361 67 H C -1.753 173.496 175.328 -0.131 0.000 1.235 67 H CA -0.320 55.635 56.048 -0.155 0.000 1.146 67 H CB 1.407 31.085 29.762 -0.139 0.000 1.859 67 H HN 0.618 nan 8.280 nan 0.000 0.548 68 T N 0.578 115.001 114.554 -0.218 0.000 2.883 68 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 68 T C -0.865 173.780 174.700 -0.093 0.000 1.158 68 T CA -0.624 61.356 62.100 -0.200 0.000 1.007 68 T CB 2.236 71.003 68.868 -0.168 0.000 1.186 68 T HN 0.692 nan 8.240 nan 0.000 0.499 69 E N 1.363 121.551 120.200 -0.020 0.000 2.398 69 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 69 E C -0.780 175.914 176.600 0.157 0.000 1.046 69 E CA 0.056 56.498 56.400 0.070 0.000 0.908 69 E CB 0.377 30.105 29.700 0.046 0.000 0.963 69 E HN 0.419 nan 8.360 nan 0.000 0.431 70 F N -0.541 119.314 119.950 -0.158 0.000 2.770 70 F HA 0.410 4.938 4.527 0.000 0.000 0.313 70 F C -1.641 174.050 175.800 -0.182 0.000 1.154 70 F CA -1.116 56.755 58.000 -0.215 0.000 0.923 70 F CB 1.061 39.769 39.000 -0.487 0.000 1.301 70 F HN 0.150 nan 8.300 nan 0.000 0.449 71 T N 4.380 118.587 114.554 -0.578 0.000 2.864 71 T HA 0.487 4.837 4.350 -0.000 0.000 0.310 71 T C -2.882 171.480 174.700 -0.564 0.000 1.040 71 T CA -1.162 60.590 62.100 -0.578 0.000 0.977 71 T CB 1.314 70.064 68.868 -0.198 0.000 0.976 71 T HN 0.461 nan 8.240 nan 0.000 0.459 72 P HA 0.248 nan 4.420 nan 0.000 0.268 72 P C -0.097 177.241 177.300 0.063 0.000 1.205 72 P CA -0.112 62.888 63.100 -0.167 0.000 0.771 72 P CB 0.645 32.373 31.700 0.045 0.000 0.858 73 T N -2.253 112.435 114.554 0.224 0.000 2.831 73 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 73 T C 0.894 175.695 174.700 0.167 0.000 1.070 73 T CA -0.597 61.594 62.100 0.152 0.000 1.010 73 T CB 1.566 70.510 68.868 0.127 0.000 1.264 73 T HN 0.360 nan 8.240 nan 0.000 0.532 74 E N -0.195 120.069 120.200 0.105 0.000 2.216 74 E HA -0.042 4.307 4.350 -0.000 0.000 0.192 74 E C 1.499 178.148 176.600 0.081 0.000 0.988 74 E CA 1.346 57.796 56.400 0.084 0.000 0.834 74 E CB 0.044 29.775 29.700 0.051 0.000 0.772 74 E HN 0.830 nan 8.360 nan 0.000 0.479 75 T N -2.350 112.252 114.554 0.080 0.000 3.010 75 T HA 0.135 4.485 4.350 -0.000 0.000 0.257 75 T C 0.267 175.001 174.700 0.055 0.000 1.020 75 T CA -0.522 61.612 62.100 0.056 0.000 0.938 75 T CB 0.274 69.162 68.868 0.033 0.000 1.049 75 T HN -0.149 nan 8.240 nan 0.000 0.522 76 D N 3.698 124.150 120.400 0.086 0.000 2.308 76 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 76 D C 0.288 176.601 176.300 0.021 0.000 1.127 76 D CA 0.345 54.344 54.000 -0.002 0.000 0.876 76 D CB 1.779 42.577 40.800 -0.004 0.000 1.176 76 D HN 0.490 nan 8.370 nan 0.000 0.446 77 T N -0.141 114.358 114.554 -0.093 0.000 2.895 77 T HA 0.609 4.958 4.350 -0.000 0.000 0.283 77 T C -0.690 173.945 174.700 -0.109 0.000 1.014 77 T CA -0.639 61.505 62.100 0.074 0.000 1.037 77 T CB 0.888 69.841 68.868 0.141 0.000 1.006 77 T HN 0.196 nan 8.240 nan 0.000 0.468 78 Y N 0.351 120.873 120.300 0.371 0.000 2.499 78 Y HA 0.740 5.289 4.550 -0.002 0.000 0.347 78 Y C 0.256 176.263 175.900 0.179 0.000 0.987 78 Y CA -0.895 57.339 58.100 0.224 0.000 1.044 78 Y CB 2.493 41.028 38.460 0.125 0.000 1.245 78 Y HN 1.192 nan 8.280 nan 0.000 0.461 79 A N 0.761 123.669 122.820 0.147 0.000 2.609 79 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 79 A C -1.869 175.657 177.584 -0.096 0.000 1.096 79 A CA -0.725 51.264 52.037 -0.079 0.000 0.684 79 A CB 1.236 19.987 19.000 -0.415 0.000 1.282 79 A HN 0.822 nan 8.150 nan 0.000 0.412 80 c N 0.833 119.350 118.600 -0.137 0.000 2.379 80 c HA 0.839 5.409 4.570 -0.000 0.000 0.323 80 c C -0.010 174.002 174.090 -0.129 0.000 1.262 80 c CA -0.395 55.868 56.329 -0.110 0.000 1.581 80 c CB 0.370 42.834 42.510 -0.077 0.000 2.221 80 c HN 0.860 nan 8.230 nan 0.000 0.497 81 R N 4.289 124.723 120.500 -0.109 0.000 2.480 81 R HA 0.785 5.125 4.340 -0.000 0.000 0.306 81 R C -1.667 174.579 176.300 -0.091 0.000 0.958 81 R CA -0.366 55.673 56.100 -0.101 0.000 0.861 81 R CB 1.656 31.902 30.300 -0.090 0.000 1.171 81 R HN 0.637 nan 8.270 nan 0.000 0.445 82 V N 4.369 124.230 119.914 -0.089 0.000 2.540 82 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 82 V C -0.562 175.486 176.094 -0.077 0.000 1.035 82 V CA -0.896 61.340 62.300 -0.106 0.000 0.873 82 V CB 1.996 33.736 31.823 -0.137 0.000 0.992 82 V HN 0.709 nan 8.190 nan 0.000 0.428 83 K N 3.907 124.259 120.400 -0.079 0.000 2.221 83 K HA 0.650 4.970 4.320 -0.000 0.000 0.258 83 K C -1.001 175.589 176.600 -0.016 0.000 0.944 83 K CA -0.733 55.529 56.287 -0.041 0.000 0.823 83 K CB 1.715 34.190 32.500 -0.041 0.000 1.113 83 K HN 0.823 nan 8.250 nan 0.000 0.431 84 H N 1.567 120.576 119.070 -0.101 0.000 3.079 84 H HA 0.051 4.606 4.556 -0.002 0.000 0.356 84 H C -0.482 174.830 175.328 -0.026 0.000 1.221 84 H CA -0.407 55.583 56.048 -0.098 0.000 1.185 84 H CB 2.009 31.679 29.762 -0.153 0.000 1.882 84 H HN 0.591 nan 8.280 nan 0.000 0.543 85 D N 1.632 121.693 120.400 -0.566 0.000 2.228 85 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 85 D C 1.825 178.074 176.300 -0.086 0.000 0.988 85 D CA 1.861 55.699 54.000 -0.270 0.000 0.864 85 D CB 0.044 40.676 40.800 -0.279 0.000 0.928 85 D HN 0.531 nan 8.370 nan 0.000 0.469 86 S N -1.094 114.640 115.700 0.056 0.000 2.607 86 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 86 S C 0.785 175.459 174.600 0.123 0.000 0.969 86 S CA 0.006 58.310 58.200 0.173 0.000 0.927 86 S CB -0.107 63.293 63.200 0.333 0.000 0.772 86 S HN 0.091 nan 8.310 nan 0.000 0.533 87 M N 0.624 120.281 119.600 0.095 0.000 2.263 87 M HA 0.593 5.072 4.480 -0.000 0.000 0.295 87 M C 0.980 177.301 176.300 0.035 0.000 1.028 87 M CA -0.430 54.908 55.300 0.065 0.000 0.921 87 M CB 2.124 34.764 32.600 0.066 0.000 1.601 87 M HN 0.064 nan 8.290 nan 0.000 0.440 88 A N 2.573 125.410 122.820 0.028 0.000 1.842 88 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 88 A C 0.623 178.215 177.584 0.014 0.000 1.206 88 A CA 1.626 53.674 52.037 0.018 0.000 0.630 88 A CB -0.306 18.705 19.000 0.018 0.000 0.839 88 A HN 0.815 nan 8.150 nan 0.000 0.447 89 E N -0.199 120.011 120.200 0.017 0.000 2.283 89 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 89 E C -2.493 174.113 176.600 0.010 0.000 1.031 89 E CA -2.071 54.337 56.400 0.013 0.000 0.868 89 E CB 0.338 30.048 29.700 0.015 0.000 1.094 89 E HN 0.228 nan 8.360 nan 0.000 0.401 90 P HA 0.001 nan 4.420 nan 0.000 0.268 90 P C -1.066 176.229 177.300 -0.008 0.000 1.208 90 P CA 0.041 63.136 63.100 -0.009 0.000 0.777 90 P CB 0.441 32.131 31.700 -0.017 0.000 0.875 91 K N 0.910 121.298 120.400 -0.020 0.000 2.221 91 K HA 0.499 4.818 4.320 -0.000 0.000 0.258 91 K C -0.964 175.608 176.600 -0.047 0.000 0.944 91 K CA -0.401 55.876 56.287 -0.017 0.000 0.823 91 K CB 0.911 33.405 32.500 -0.009 0.000 1.113 91 K HN 0.305 nan 8.250 nan 0.000 0.431 92 T N 2.747 117.270 114.554 -0.052 0.000 2.797 92 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 92 T C -1.161 173.447 174.700 -0.153 0.000 0.991 92 T CA -0.604 61.406 62.100 -0.151 0.000 0.979 92 T CB 1.336 70.075 68.868 -0.214 0.000 0.943 92 T HN 0.278 nan 8.240 nan 0.000 0.444 93 V N 3.883 123.678 119.914 -0.197 0.000 2.540 93 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 93 V C -1.239 174.773 176.094 -0.137 0.000 1.035 93 V CA -1.005 61.250 62.300 -0.074 0.000 0.873 93 V CB 1.416 33.252 31.823 0.021 0.000 0.992 93 V HN 0.819 nan 8.190 nan 0.000 0.428 94 Y N 2.305 122.671 120.300 0.110 0.000 2.320 94 Y HA 0.341 4.892 4.550 0.002 0.000 0.334 94 Y C 0.145 176.176 175.900 0.217 0.000 1.055 94 Y CA -0.221 57.970 58.100 0.151 0.000 1.143 94 Y CB 1.045 39.568 38.460 0.105 0.000 1.193 94 Y HN 0.784 nan 8.280 nan 0.000 0.477 95 W N 5.377 126.801 121.300 0.207 0.000 2.377 95 W HA 0.065 4.726 4.660 0.002 0.000 0.341 95 W C -0.471 176.167 176.519 0.198 0.000 1.240 95 W CA 0.064 57.513 57.345 0.172 0.000 1.311 95 W CB 0.346 29.911 29.460 0.176 0.000 1.175 95 W HN 0.480 nan 8.180 nan 0.000 0.571 96 D N 5.559 125.738 120.400 -0.369 0.000 2.336 96 D HA 0.099 4.739 4.640 -0.000 0.000 0.248 96 D C 1.199 177.101 176.300 -0.663 0.000 1.326 96 D CA -0.578 53.144 54.000 -0.462 0.000 0.973 96 D CB 0.723 41.449 40.800 -0.123 0.000 1.255 96 D HN 0.633 nan 8.370 nan 0.000 0.558 97 R N 1.866 121.723 120.500 -1.072 0.000 2.417 97 R HA -0.100 4.240 4.340 -0.000 0.000 0.220 97 R C -0.304 175.899 176.300 -0.160 0.000 1.128 97 R CA 1.084 56.809 56.100 -0.625 0.000 1.048 97 R CB 0.085 30.033 30.300 -0.587 0.000 0.835 97 R HN 0.076 nan 8.270 nan 0.000 0.483 98 D N -0.421 119.889 120.400 -0.150 0.000 2.389 98 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 98 D C 0.475 176.772 176.300 -0.005 0.000 1.055 98 D CA 0.460 54.431 54.000 -0.049 0.000 0.856 98 D CB 0.317 41.084 40.800 -0.054 0.000 0.957 98 D HN 0.155 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.604 119.600 0.006 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.330 55.300 0.050 0.000 0.988 99 M CB 0.000 32.634 32.600 0.057 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411