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 1fzj_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 0.000 176.185 176.117 0.113 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 1 I CB 0.000 37.911 38.000 -0.148 0.000 1.214 2 Q N 4.885 124.756 119.800 0.119 0.000 2.394 2 Q HA 0.490 4.830 4.340 -0.000 0.000 0.259 2 Q C -1.230 174.877 176.000 0.178 0.000 1.021 2 Q CA -0.484 55.428 55.803 0.181 0.000 0.805 2 Q CB 2.449 31.265 28.738 0.130 0.000 1.226 2 Q HN 0.439 nan 8.270 nan 0.000 0.476 3 K N 1.805 122.352 120.400 0.245 0.000 2.426 3 K HA 0.384 4.703 4.320 -0.000 0.000 0.254 3 K C -0.653 176.036 176.600 0.147 0.000 0.936 3 K CA -0.474 55.919 56.287 0.177 0.000 0.801 3 K CB 1.923 34.529 32.500 0.176 0.000 1.139 3 K HN 0.335 nan 8.250 nan 0.000 0.424 4 T N 5.038 119.643 114.554 0.086 0.000 2.901 4 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 4 T C -2.132 172.543 174.700 -0.041 0.000 1.012 4 T CA -1.058 61.055 62.100 0.021 0.000 1.135 4 T CB 0.433 69.321 68.868 0.033 0.000 0.936 4 T HN 0.364 nan 8.240 nan 0.000 0.539 5 P HA 0.124 nan 4.420 nan 0.000 0.275 5 P C -0.685 176.551 177.300 -0.107 0.000 1.227 5 P CA -0.548 62.462 63.100 -0.149 0.000 0.781 5 P CB 0.719 32.186 31.700 -0.389 0.000 0.906 6 Q N 2.363 122.103 119.800 -0.099 0.000 2.256 6 Q HA 0.458 4.798 4.340 -0.000 0.000 0.254 6 Q C -0.076 175.876 176.000 -0.079 0.000 0.916 6 Q CA -0.382 55.376 55.803 -0.075 0.000 0.932 6 Q CB 1.396 30.084 28.738 -0.083 0.000 1.207 6 Q HN 0.496 nan 8.270 nan 0.000 0.426 7 I N 2.722 123.273 120.570 -0.032 0.000 2.382 7 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 7 I C -0.221 175.940 176.117 0.073 0.000 1.002 7 I CA -0.471 60.826 61.300 -0.005 0.000 1.135 7 I CB 1.382 39.366 38.000 -0.027 0.000 1.288 7 I HN 0.283 nan 8.210 nan 0.000 0.448 8 Q N 5.682 125.575 119.800 0.154 0.000 2.340 8 Q HA 0.652 4.992 4.340 -0.000 0.000 0.268 8 Q C -1.244 174.951 176.000 0.324 0.000 1.031 8 Q CA -0.854 55.113 55.803 0.274 0.000 0.804 8 Q CB 3.449 32.396 28.738 0.349 0.000 1.286 8 Q HN 0.397 nan 8.270 nan 0.000 0.448 9 V N 3.602 123.701 119.914 0.308 0.000 2.448 9 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 9 V C -1.127 175.173 176.094 0.344 0.000 1.025 9 V CA -0.751 61.644 62.300 0.159 0.000 0.859 9 V CB 0.415 32.320 31.823 0.137 0.000 0.988 9 V HN 0.742 nan 8.190 nan 0.000 0.431 10 Y N 1.545 121.866 120.300 0.034 0.000 2.641 10 Y HA 0.764 5.314 4.550 -0.000 0.000 0.333 10 Y C -0.259 175.590 175.900 -0.086 0.000 1.174 10 Y CA -1.262 56.896 58.100 0.097 0.000 1.057 10 Y CB 1.005 39.529 38.460 0.108 0.000 1.322 10 Y HN 0.560 nan 8.280 nan 0.000 0.457 11 S N 0.802 116.613 115.700 0.185 0.000 2.654 11 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 11 S C 0.784 175.471 174.600 0.144 0.000 1.180 11 S CA -0.518 57.721 58.200 0.064 0.000 1.021 11 S CB 2.140 65.494 63.200 0.257 0.000 1.018 11 S HN 0.976 nan 8.310 nan 0.000 0.532 12 R N 0.904 121.417 120.500 0.021 0.000 2.075 12 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 12 R C 0.277 176.447 176.300 -0.217 0.000 1.126 12 R CA 1.535 57.556 56.100 -0.132 0.000 0.963 12 R CB -0.412 29.716 30.300 -0.286 0.000 0.858 12 R HN 0.822 nan 8.270 nan 0.000 0.435 13 H N -0.819 118.311 119.070 0.099 0.000 2.670 13 H HA 0.394 4.950 4.556 -0.000 0.000 0.361 13 H C -2.332 173.075 175.328 0.132 0.000 1.169 13 H CA -2.780 53.319 56.048 0.086 0.000 1.198 13 H CB 1.332 31.121 29.762 0.045 0.000 1.700 13 H HN -0.021 nan 8.280 nan 0.000 0.542 14 P HA 0.017 nan 4.420 nan 0.000 0.268 14 P C -2.343 175.087 177.300 0.216 0.000 1.204 14 P CA -0.837 62.388 63.100 0.209 0.000 0.768 14 P CB -0.051 31.731 31.700 0.137 0.000 0.842 15 P HA 0.120 nan 4.420 nan 0.000 0.271 15 P C -0.765 176.616 177.300 0.135 0.000 1.216 15 P CA 0.326 63.583 63.100 0.261 0.000 0.771 15 P CB 0.766 32.762 31.700 0.493 0.000 0.864 16 E N 1.982 122.225 120.200 0.073 0.000 2.283 16 E HA 0.215 4.565 4.350 -0.000 0.000 0.258 16 E C -0.492 176.114 176.600 0.011 0.000 0.893 16 E CA -0.759 55.660 56.400 0.032 0.000 0.798 16 E CB 0.798 30.500 29.700 0.003 0.000 1.242 16 E HN 0.353 nan 8.360 nan 0.000 0.414 17 N N 1.482 120.200 118.700 0.030 0.000 2.293 17 N HA 0.007 4.747 4.740 -0.000 0.000 0.253 17 N C 1.128 176.635 175.510 -0.005 0.000 1.248 17 N CA 1.646 54.711 53.050 0.025 0.000 0.845 17 N CB 0.935 39.447 38.487 0.042 0.000 1.073 17 N HN 0.917 nan 8.380 nan 0.000 0.464 18 G N 0.717 109.505 108.800 -0.020 0.000 2.205 18 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 18 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 18 G C 0.196 175.063 174.900 -0.055 0.000 0.980 18 G CA 0.613 45.696 45.100 -0.029 0.000 0.632 18 G HN 0.670 nan 8.290 nan 0.000 0.533 19 K N 1.161 121.512 120.400 -0.081 0.000 2.206 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.264 19 K C -2.575 173.936 176.600 -0.147 0.000 0.967 19 K CA -2.326 53.904 56.287 -0.096 0.000 0.844 19 K CB 1.775 34.222 32.500 -0.088 0.000 1.099 19 K HN -0.045 nan 8.250 nan 0.000 0.441 20 P HA 0.020 nan 4.420 nan 0.000 0.265 20 P C -0.981 176.246 177.300 -0.120 0.000 1.187 20 P CA 0.072 63.097 63.100 -0.125 0.000 0.766 20 P CB 0.541 32.206 31.700 -0.058 0.000 0.820 21 N N 1.690 120.292 118.700 -0.164 0.000 3.344 21 N HA 0.500 5.240 4.740 -0.000 0.000 0.296 21 N C -1.741 173.834 175.510 0.108 0.000 1.571 21 N CA -0.491 52.537 53.050 -0.036 0.000 0.844 21 N CB 1.186 39.524 38.487 -0.248 0.000 1.718 21 N HN 0.103 nan 8.380 nan 0.000 0.589 22 I N 1.622 122.318 120.570 0.210 0.000 2.499 22 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 22 I C -0.910 175.204 176.117 -0.005 0.000 1.048 22 I CA -0.800 60.590 61.300 0.150 0.000 1.062 22 I CB 2.288 40.283 38.000 -0.008 0.000 1.238 22 I HN 0.320 nan 8.210 nan 0.000 0.426 23 L N 7.493 128.494 121.223 -0.369 0.000 2.307 23 L HA 0.536 4.876 4.340 -0.000 0.000 0.282 23 L C -0.656 175.882 176.870 -0.554 0.000 1.051 23 L CA 0.093 54.426 54.840 -0.844 0.000 0.804 23 L CB 0.855 41.949 42.059 -1.607 0.000 1.197 23 L HN 0.508 nan 8.230 nan 0.000 0.431 24 N N 3.426 121.734 118.700 -0.654 0.000 2.269 24 N HA 0.393 5.133 4.740 -0.000 0.000 0.304 24 N C -1.622 173.515 175.510 -0.620 0.000 1.072 24 N CA -0.394 52.264 53.050 -0.654 0.000 0.802 24 N CB 2.101 39.946 38.487 -1.071 0.000 1.348 24 N HN 0.591 nan 8.380 nan 0.000 0.484 25 c N 3.555 121.967 118.600 -0.313 0.000 2.356 25 c HA 0.396 4.966 4.570 -0.000 0.000 0.324 25 c C -1.057 173.069 174.090 0.060 0.000 1.167 25 c CA -0.664 55.584 56.329 -0.135 0.000 1.420 25 c CB -1.299 41.147 42.510 -0.108 0.000 2.036 25 c HN 0.664 nan 8.230 nan 0.000 0.435 26 Y N 5.490 125.799 120.300 0.014 0.000 2.353 26 Y HA 0.626 5.176 4.550 -0.000 0.000 0.340 26 Y C -0.351 175.599 175.900 0.084 0.000 0.972 26 Y CA -0.544 57.629 58.100 0.122 0.000 1.157 26 Y CB 1.337 39.975 38.460 0.296 0.000 1.157 26 Y HN 0.532 nan 8.280 nan 0.000 0.495 27 V N 6.681 126.570 119.914 -0.042 0.000 2.347 27 V HA 0.533 4.653 4.120 -0.000 0.000 0.280 27 V C 0.018 175.995 176.094 -0.194 0.000 1.021 27 V CA -0.360 61.855 62.300 -0.141 0.000 0.847 27 V CB 1.126 32.840 31.823 -0.181 0.000 0.990 27 V HN 0.884 nan 8.190 nan 0.000 0.444 28 T N 0.929 115.305 114.554 -0.297 0.000 2.864 28 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 28 T C -0.139 174.355 174.700 -0.344 0.000 1.082 28 T CA -0.646 61.085 62.100 -0.615 0.000 1.009 28 T CB 1.719 69.870 68.868 -1.196 0.000 1.234 28 T HN 0.557 nan 8.240 nan 0.000 0.526 29 Q N -0.067 119.352 119.800 -0.635 0.000 2.457 29 Q HA -0.167 4.173 4.340 -0.000 0.000 0.283 29 Q C -0.731 175.293 176.000 0.041 0.000 1.234 29 Q CA 0.717 56.405 55.803 -0.192 0.000 0.877 29 Q CB -2.119 26.541 28.738 -0.129 0.000 1.250 29 Q HN 0.678 nan 8.270 nan 0.000 0.481 30 F N -2.352 117.564 119.950 -0.056 0.000 2.541 30 F HA 0.897 5.424 4.527 0.000 0.000 0.331 30 F C 0.001 175.950 175.800 0.248 0.000 1.057 30 F CA -1.114 56.857 58.000 -0.049 0.000 0.975 30 F CB 1.471 40.248 39.000 -0.372 0.000 1.246 30 F HN 0.024 nan 8.300 nan 0.000 0.484 31 H N 0.749 120.036 119.070 0.362 0.000 3.139 31 H HA 0.268 4.824 4.556 -0.000 0.000 0.325 31 H C -3.123 172.471 175.328 0.443 0.000 1.146 31 H CA -1.283 54.998 56.048 0.388 0.000 1.351 31 H CB 2.881 32.806 29.762 0.272 0.000 2.005 31 H HN 0.512 nan 8.280 nan 0.000 0.517 32 P HA 0.092 nan 4.420 nan 0.000 0.274 32 P C -2.164 175.153 177.300 0.029 0.000 1.260 32 P CA -0.914 62.286 63.100 0.166 0.000 0.793 32 P CB 0.830 32.612 31.700 0.138 0.000 1.048 33 P HA -0.121 nan 4.420 nan 0.000 0.221 33 P C 0.647 177.932 177.300 -0.025 0.000 1.150 33 P CA 1.248 63.987 63.100 -0.602 0.000 0.800 33 P CB -0.355 30.640 31.700 -1.174 0.000 0.787 34 H N 0.886 119.905 119.070 -0.085 0.000 3.034 34 H HA 0.368 4.924 4.556 -0.000 0.000 0.324 34 H C -0.114 175.224 175.328 0.016 0.000 1.015 34 H CA 0.375 56.393 56.048 -0.050 0.000 1.429 34 H CB -0.497 29.217 29.762 -0.081 0.000 1.429 34 H HN 0.016 nan 8.280 nan 0.000 0.585 35 I N 3.647 124.024 120.570 -0.321 0.000 2.800 35 I HA 0.193 4.363 4.170 -0.000 0.000 0.294 35 I C -1.413 174.509 176.117 -0.325 0.000 1.538 35 I CA -0.541 60.564 61.300 -0.326 0.000 1.010 35 I CB 1.682 39.493 38.000 -0.316 0.000 1.381 35 I HN 0.655 nan 8.210 nan 0.000 0.462 36 E N 6.820 126.848 120.200 -0.287 0.000 2.176 36 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 36 E C -1.353 175.148 176.600 -0.163 0.000 0.893 36 E CA -0.585 55.700 56.400 -0.192 0.000 0.761 36 E CB 2.573 32.173 29.700 -0.167 0.000 1.133 36 E HN 0.350 nan 8.360 nan 0.000 0.409 37 I N 2.786 123.279 120.570 -0.128 0.000 2.447 37 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 37 I C -0.556 175.505 176.117 -0.093 0.000 1.023 37 I CA -0.568 60.661 61.300 -0.118 0.000 1.083 37 I CB 1.665 39.597 38.000 -0.113 0.000 1.245 37 I HN 0.327 nan 8.210 nan 0.000 0.434 38 Q N 6.518 126.262 119.800 -0.094 0.000 2.356 38 Q HA 0.632 4.972 4.340 -0.000 0.000 0.270 38 Q C -1.129 174.815 176.000 -0.093 0.000 1.058 38 Q CA -0.769 54.984 55.803 -0.084 0.000 0.802 38 Q CB 3.443 32.136 28.738 -0.076 0.000 1.303 38 Q HN 0.558 nan 8.270 nan 0.000 0.444 39 M N 3.206 122.753 119.600 -0.088 0.000 2.300 39 M HA 0.505 4.985 4.480 -0.000 0.000 0.348 39 M C -1.029 175.230 176.300 -0.069 0.000 1.151 39 M CA -0.473 54.771 55.300 -0.093 0.000 1.046 39 M CB 1.036 33.571 32.600 -0.108 0.000 1.647 39 M HN 0.380 nan 8.290 nan 0.000 0.451 40 L N 2.745 123.924 121.223 -0.073 0.000 2.381 40 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 40 L C -0.473 176.345 176.870 -0.086 0.000 0.997 40 L CA -0.774 54.020 54.840 -0.077 0.000 0.818 40 L CB 2.026 44.016 42.059 -0.115 0.000 1.310 40 L HN 0.598 nan 8.230 nan 0.000 0.416 41 K N 2.978 123.298 120.400 -0.134 0.000 2.394 41 K HA 0.303 4.623 4.320 -0.000 0.000 0.260 41 K C -0.452 176.004 176.600 -0.240 0.000 0.967 41 K CA -0.466 55.604 56.287 -0.362 0.000 0.855 41 K CB 0.679 33.021 32.500 -0.264 0.000 1.101 41 K HN 0.670 nan 8.250 nan 0.000 0.433 42 N N 3.245 121.804 118.700 -0.234 0.000 2.727 42 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 42 N C 0.518 176.005 175.510 -0.039 0.000 1.048 42 N CA 1.462 54.458 53.050 -0.091 0.000 0.714 42 N CB -1.290 37.146 38.487 -0.085 0.000 0.959 42 N HN 1.113 nan 8.380 nan 0.000 0.544 43 G N -1.018 107.765 108.800 -0.029 0.000 2.184 43 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 43 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 43 G C 0.023 174.904 174.900 -0.032 0.000 0.975 43 G CA 1.025 46.117 45.100 -0.013 0.000 0.642 43 G HN 0.676 nan 8.290 nan 0.000 0.536 44 K N 0.651 121.023 120.400 -0.047 0.000 2.244 44 K HA 0.491 4.811 4.320 -0.000 0.000 0.260 44 K C 0.531 177.106 176.600 -0.043 0.000 0.951 44 K CA -0.893 55.371 56.287 -0.038 0.000 0.826 44 K CB 0.866 33.348 32.500 -0.030 0.000 1.108 44 K HN 0.135 nan 8.250 nan 0.000 0.433 45 K N 4.595 124.973 120.400 -0.037 0.000 2.524 45 K HA -0.025 4.295 4.320 -0.000 0.000 0.279 45 K C -0.476 176.107 176.600 -0.027 0.000 0.993 45 K CA 0.209 56.474 56.287 -0.038 0.000 1.030 45 K CB 0.300 32.779 32.500 -0.034 0.000 0.891 45 K HN 0.523 nan 8.250 nan 0.000 0.488 46 I N 7.763 128.317 120.570 -0.026 0.000 2.371 46 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 46 I C -1.622 174.482 176.117 -0.021 0.000 1.028 46 I CA -2.156 59.138 61.300 -0.010 0.000 1.345 46 I CB 1.163 39.163 38.000 0.001 0.000 1.407 46 I HN 0.626 nan 8.210 nan 0.000 0.501 47 P HA 0.183 nan 4.420 nan 0.000 0.281 47 P C -0.782 176.504 177.300 -0.024 0.000 1.249 47 P CA -0.420 62.669 63.100 -0.018 0.000 0.810 47 P CB 0.966 32.661 31.700 -0.009 0.000 1.008 48 K N -1.029 119.352 120.400 -0.031 0.000 3.192 48 K HA -0.072 4.248 4.320 -0.000 0.000 0.278 48 K C -0.105 176.455 176.600 -0.066 0.000 1.164 48 K CA 0.031 56.295 56.287 -0.040 0.000 0.816 48 K CB -2.193 30.291 32.500 -0.026 0.000 1.256 48 K HN 0.252 nan 8.250 nan 0.000 0.497 49 V N 1.913 121.779 119.914 -0.080 0.000 2.655 49 V HA -0.030 4.090 4.120 -0.000 0.000 0.300 49 V C 0.989 176.982 176.094 -0.168 0.000 1.044 49 V CA 0.392 62.616 62.300 -0.126 0.000 1.095 49 V CB 0.930 32.685 31.823 -0.112 0.000 0.952 49 V HN 0.140 nan 8.190 nan 0.000 0.485 50 E N 5.096 125.116 120.200 -0.301 0.000 2.174 50 E HA 0.385 4.735 4.350 -0.000 0.000 0.282 50 E C -0.791 175.596 176.600 -0.354 0.000 0.992 50 E CA -0.695 55.489 56.400 -0.361 0.000 0.803 50 E CB 1.191 30.571 29.700 -0.534 0.000 1.090 50 E HN 0.421 nan 8.360 nan 0.000 0.396 51 M N 2.307 121.819 119.600 -0.146 0.000 2.209 51 M HA 0.316 4.796 4.480 -0.000 0.000 0.355 51 M C 0.057 176.379 176.300 0.037 0.000 1.171 51 M CA -0.386 54.894 55.300 -0.032 0.000 1.069 51 M CB 0.768 33.374 32.600 0.010 0.000 1.622 51 M HN 0.643 nan 8.290 nan 0.000 0.459 52 S N 0.427 116.203 115.700 0.127 0.000 2.727 52 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 52 S C -0.648 174.063 174.600 0.185 0.000 1.186 52 S CA -0.842 57.454 58.200 0.160 0.000 0.836 52 S CB 1.561 64.898 63.200 0.229 0.000 1.186 52 S HN 0.786 nan 8.310 nan 0.000 0.499 53 D N 0.285 120.773 120.400 0.147 0.000 2.737 53 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 53 D C -0.189 176.238 176.300 0.210 0.000 1.155 53 D CA 0.870 54.960 54.000 0.151 0.000 0.667 53 D CB -0.789 40.099 40.800 0.146 0.000 1.060 53 D HN 0.618 nan 8.370 nan 0.000 0.427 54 M N 1.008 120.717 119.600 0.181 0.000 2.228 54 M HA 0.129 4.609 4.480 -0.000 0.000 0.351 54 M C 0.529 176.899 176.300 0.117 0.000 1.233 54 M CA 0.784 56.213 55.300 0.215 0.000 1.129 54 M CB 0.895 33.625 32.600 0.216 0.000 1.604 54 M HN 0.262 nan 8.290 nan 0.000 0.457 55 S N 4.272 120.046 115.700 0.122 0.000 2.683 55 S HA 0.777 5.247 4.470 -0.000 0.000 0.269 55 S C -1.360 173.189 174.600 -0.085 0.000 1.165 55 S CA -0.950 57.150 58.200 -0.168 0.000 0.840 55 S CB 1.368 64.443 63.200 -0.208 0.000 1.169 55 S HN 0.669 nan 8.310 nan 0.000 0.490 56 F N 0.376 120.199 119.950 -0.211 0.000 2.613 56 F HA 0.869 5.396 4.527 -0.000 0.000 0.314 56 F C 0.297 175.850 175.800 -0.411 0.000 1.075 56 F CA -0.709 57.097 58.000 -0.323 0.000 0.945 56 F CB 1.265 40.016 39.000 -0.415 0.000 1.310 56 F HN 0.849 nan 8.300 nan 0.000 0.467 57 S N 0.266 115.852 115.700 -0.189 0.000 2.694 57 S HA 0.305 4.775 4.470 -0.000 0.000 0.278 57 S C 1.037 175.415 174.600 -0.370 0.000 1.152 57 S CA -0.297 57.719 58.200 -0.306 0.000 1.010 57 S CB 1.125 64.205 63.200 -0.201 0.000 1.104 57 S HN 0.923 nan 8.310 nan 0.000 0.547 58 K N 0.299 120.486 120.400 -0.355 0.000 2.152 58 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 58 K C 0.720 176.984 176.600 -0.560 0.000 1.048 58 K CA 1.845 57.861 56.287 -0.453 0.000 0.933 58 K CB -0.707 31.636 32.500 -0.262 0.000 0.721 58 K HN 0.711 nan 8.250 nan 0.000 0.447 59 D N -0.940 119.268 120.400 -0.319 0.000 2.325 59 D HA -0.101 4.539 4.640 -0.000 0.000 0.225 59 D C -0.337 175.933 176.300 -0.050 0.000 1.096 59 D CA -0.202 53.699 54.000 -0.164 0.000 0.844 59 D CB -0.561 40.229 40.800 -0.016 0.000 0.925 59 D HN 0.557 nan 8.370 nan 0.000 0.513 60 W N -0.370 120.899 121.300 -0.052 0.000 2.303 60 W HA -0.253 4.407 4.660 -0.000 0.000 0.267 60 W C 0.024 176.447 176.519 -0.161 0.000 1.054 60 W CA 0.308 57.556 57.345 -0.163 0.000 0.501 60 W CB -2.494 26.844 29.460 -0.204 0.000 2.076 60 W HN -0.107 nan 8.180 nan 0.000 1.317 61 S N 0.784 116.559 115.700 0.126 0.000 2.562 61 S HA 0.393 4.863 4.470 -0.000 0.000 0.281 61 S C -0.041 174.579 174.600 0.033 0.000 1.333 61 S CA -0.463 57.830 58.200 0.155 0.000 1.052 61 S CB 0.384 63.697 63.200 0.188 0.000 0.884 61 S HN 0.049 nan 8.310 nan 0.000 0.506 62 F N 1.697 121.511 119.950 -0.227 0.000 2.382 62 F HA 0.440 4.967 4.527 0.000 0.000 0.331 62 F C -0.013 175.618 175.800 -0.281 0.000 1.121 62 F CA -0.182 57.597 58.000 -0.368 0.000 1.183 62 F CB 0.538 38.911 39.000 -1.045 0.000 1.207 62 F HN 0.412 nan 8.300 nan 0.000 0.555 63 Y N 2.644 122.929 120.300 -0.024 0.000 2.457 63 Y HA 0.684 5.234 4.550 0.000 0.000 0.343 63 Y C -0.500 175.512 175.900 0.186 0.000 0.994 63 Y CA -1.442 56.663 58.100 0.009 0.000 1.031 63 Y CB 2.027 40.462 38.460 -0.042 0.000 1.246 63 Y HN 0.443 nan 8.280 nan 0.000 0.449 64 I N 3.472 124.241 120.570 0.331 0.000 2.787 64 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 64 I C -2.177 174.197 176.117 0.429 0.000 1.365 64 I CA -0.968 60.566 61.300 0.389 0.000 1.029 64 I CB 1.922 40.134 38.000 0.354 0.000 1.313 64 I HN 0.558 nan 8.210 nan 0.000 0.431 65 L N 7.218 128.701 121.223 0.435 0.000 2.307 65 L HA 0.879 5.219 4.340 -0.000 0.000 0.284 65 L C -0.614 176.386 176.870 0.216 0.000 1.023 65 L CA 0.012 55.081 54.840 0.383 0.000 0.810 65 L CB 1.493 43.724 42.059 0.285 0.000 1.231 65 L HN 0.639 nan 8.230 nan 0.000 0.423 66 A N 3.630 126.524 122.820 0.124 0.000 2.318 66 A HA 0.787 5.107 4.320 -0.000 0.000 0.324 66 A C -1.263 176.323 177.584 0.003 0.000 1.170 66 A CA -0.293 51.748 52.037 0.006 0.000 0.810 66 A CB 0.421 19.396 19.000 -0.041 0.000 1.198 66 A HN 1.008 nan 8.150 nan 0.000 0.484 67 H N -1.251 117.754 119.070 -0.109 0.000 3.017 67 H HA 0.878 5.434 4.556 -0.000 0.000 0.346 67 H C -0.771 174.478 175.328 -0.133 0.000 1.286 67 H CA -0.272 55.678 56.048 -0.163 0.000 1.120 67 H CB 1.771 31.439 29.762 -0.157 0.000 1.860 67 H HN 0.620 nan 8.280 nan 0.000 0.542 68 T N 0.195 114.727 114.554 -0.035 0.000 2.942 68 T HA 0.233 4.583 4.350 -0.000 0.000 0.327 68 T C -1.317 173.391 174.700 0.014 0.000 1.360 68 T CA -0.821 61.250 62.100 -0.049 0.000 1.055 68 T CB 1.484 70.291 68.868 -0.102 0.000 1.261 68 T HN 0.749 nan 8.240 nan 0.000 0.485 69 E N 1.988 122.229 120.200 0.068 0.000 2.390 69 E HA 0.567 4.917 4.350 -0.000 0.000 0.261 69 E C -0.752 175.971 176.600 0.205 0.000 1.076 69 E CA -0.270 56.203 56.400 0.123 0.000 0.905 69 E CB 0.708 30.456 29.700 0.080 0.000 0.984 69 E HN 0.469 nan 8.360 nan 0.000 0.427 70 F N -1.770 118.114 119.950 -0.109 0.000 2.725 70 F HA 0.337 4.864 4.527 -0.000 0.000 0.309 70 F C -1.448 174.303 175.800 -0.081 0.000 1.132 70 F CA -1.018 56.913 58.000 -0.114 0.000 0.957 70 F CB 1.078 39.903 39.000 -0.292 0.000 1.286 70 F HN 0.096 nan 8.300 nan 0.000 0.440 71 T N 4.975 119.346 114.554 -0.305 0.000 2.842 71 T HA 0.456 4.806 4.350 -0.000 0.000 0.308 71 T C -2.761 171.759 174.700 -0.300 0.000 1.041 71 T CA -1.163 60.708 62.100 -0.382 0.000 0.964 71 T CB 1.130 69.919 68.868 -0.132 0.000 0.972 71 T HN 0.497 nan 8.240 nan 0.000 0.460 72 P HA 0.179 nan 4.420 nan 0.000 0.268 72 P C -0.150 177.214 177.300 0.106 0.000 1.205 72 P CA -0.125 62.978 63.100 0.004 0.000 0.771 72 P CB 0.641 32.406 31.700 0.108 0.000 0.858 73 T N -2.187 112.496 114.554 0.215 0.000 2.926 73 T HA 0.247 4.597 4.350 -0.000 0.000 0.289 73 T C 1.042 175.838 174.700 0.160 0.000 1.054 73 T CA -0.686 61.500 62.100 0.144 0.000 1.015 73 T CB 1.815 70.758 68.868 0.124 0.000 1.167 73 T HN 0.439 nan 8.240 nan 0.000 0.526 74 E N -0.035 120.227 120.200 0.104 0.000 2.106 74 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 74 E C 1.892 178.548 176.600 0.094 0.000 0.984 74 E CA 1.799 58.252 56.400 0.088 0.000 0.806 74 E CB -0.202 29.530 29.700 0.054 0.000 0.750 74 E HN 0.850 nan 8.360 nan 0.000 0.458 75 T N -1.464 113.144 114.554 0.091 0.000 3.035 75 T HA -0.017 4.333 4.350 -0.000 0.000 0.259 75 T C 0.537 175.293 174.700 0.094 0.000 1.078 75 T CA -0.007 62.138 62.100 0.076 0.000 1.132 75 T CB -0.064 68.835 68.868 0.051 0.000 0.900 75 T HN -0.088 nan 8.240 nan 0.000 0.480 76 D N 3.484 123.964 120.400 0.133 0.000 2.425 76 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 76 D C 0.370 176.771 176.300 0.169 0.000 1.147 76 D CA 0.528 54.588 54.000 0.100 0.000 0.879 76 D CB 1.360 42.244 40.800 0.140 0.000 1.179 76 D HN 0.596 nan 8.370 nan 0.000 0.456 77 T N -0.446 114.120 114.554 0.019 0.000 2.885 77 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 77 T C -0.711 173.957 174.700 -0.054 0.000 1.019 77 T CA -0.778 61.431 62.100 0.182 0.000 1.010 77 T CB 1.048 70.043 68.868 0.211 0.000 1.022 77 T HN 0.204 nan 8.240 nan 0.000 0.466 78 Y N -0.072 120.419 120.300 0.318 0.000 2.545 78 Y HA 0.785 5.336 4.550 0.000 0.000 0.348 78 Y C 0.219 176.121 175.900 0.004 0.000 1.002 78 Y CA -0.893 57.268 58.100 0.101 0.000 1.039 78 Y CB 2.460 40.888 38.460 -0.053 0.000 1.271 78 Y HN 1.216 nan 8.280 nan 0.000 0.467 79 A N 0.325 123.108 122.820 -0.063 0.000 2.602 79 A HA 0.719 5.039 4.320 -0.000 0.000 0.290 79 A C -1.938 175.527 177.584 -0.198 0.000 1.114 79 A CA -0.740 51.119 52.037 -0.297 0.000 0.683 79 A CB 1.286 19.714 19.000 -0.954 0.000 1.281 79 A HN 0.827 nan 8.150 nan 0.000 0.416 80 c N 0.746 119.234 118.600 -0.186 0.000 2.364 80 c HA 0.792 5.362 4.570 -0.000 0.000 0.324 80 c C -0.143 173.867 174.090 -0.133 0.000 1.234 80 c CA -0.440 55.807 56.329 -0.137 0.000 1.417 80 c CB 0.172 42.622 42.510 -0.100 0.000 2.101 80 c HN 0.853 nan 8.230 nan 0.000 0.466 81 R N 4.715 125.140 120.500 -0.125 0.000 2.338 81 R HA 0.781 5.121 4.340 -0.000 0.000 0.317 81 R C -1.499 174.738 176.300 -0.104 0.000 0.968 81 R CA -0.306 55.730 56.100 -0.106 0.000 0.849 81 R CB 1.363 31.605 30.300 -0.098 0.000 1.128 81 R HN 0.643 nan 8.270 nan 0.000 0.448 82 V N 4.722 124.575 119.914 -0.102 0.000 2.540 82 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 82 V C -0.611 175.421 176.094 -0.105 0.000 1.035 82 V CA -0.868 61.356 62.300 -0.127 0.000 0.873 82 V CB 2.012 33.737 31.823 -0.164 0.000 0.992 82 V HN 0.733 nan 8.190 nan 0.000 0.428 83 K N 4.124 124.453 120.400 -0.118 0.000 2.323 83 K HA 0.615 4.935 4.320 -0.000 0.000 0.259 83 K C -1.060 175.481 176.600 -0.098 0.000 0.947 83 K CA -0.713 55.516 56.287 -0.096 0.000 0.819 83 K CB 1.849 34.285 32.500 -0.107 0.000 1.109 83 K HN 0.815 nan 8.250 nan 0.000 0.429 84 H N 1.651 120.619 119.070 -0.170 0.000 3.046 84 H HA 0.084 4.640 4.556 -0.000 0.000 0.363 84 H C -0.471 174.810 175.328 -0.079 0.000 1.203 84 H CA -0.405 55.543 56.048 -0.167 0.000 1.169 84 H CB 2.150 31.797 29.762 -0.193 0.000 1.851 84 H HN 0.571 nan 8.280 nan 0.000 0.546 85 D N 1.454 121.483 120.400 -0.618 0.000 2.265 85 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 85 D C 1.842 178.079 176.300 -0.105 0.000 0.977 85 D CA 1.895 55.709 54.000 -0.310 0.000 0.871 85 D CB 0.220 40.839 40.800 -0.302 0.000 0.925 85 D HN 0.521 nan 8.370 nan 0.000 0.485 86 S N -1.180 114.565 115.700 0.075 0.000 2.561 86 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 86 S C 0.733 175.405 174.600 0.120 0.000 0.977 86 S CA 0.013 58.329 58.200 0.194 0.000 0.926 86 S CB -0.082 63.330 63.200 0.353 0.000 0.769 86 S HN 0.084 nan 8.310 nan 0.000 0.533 87 M N 0.848 120.502 119.600 0.090 0.000 2.253 87 M HA 0.573 5.053 4.480 -0.000 0.000 0.314 87 M C 1.006 177.316 176.300 0.017 0.000 1.019 87 M CA -0.429 54.899 55.300 0.047 0.000 0.932 87 M CB 2.047 34.671 32.600 0.041 0.000 1.606 87 M HN 0.102 nan 8.290 nan 0.000 0.430 88 A N 2.797 125.625 122.820 0.013 0.000 1.940 88 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 88 A C 0.568 178.151 177.584 -0.001 0.000 1.176 88 A CA 1.521 53.560 52.037 0.004 0.000 0.631 88 A CB -0.095 18.909 19.000 0.007 0.000 0.814 88 A HN 0.847 nan 8.150 nan 0.000 0.446 89 E N -1.420 118.780 120.200 0.000 0.000 2.392 89 E HA 0.445 4.795 4.350 -0.000 0.000 0.269 89 E C -2.882 173.713 176.600 -0.009 0.000 0.924 89 E CA -2.583 53.815 56.400 -0.005 0.000 0.784 89 E CB 1.104 30.804 29.700 -0.000 0.000 1.292 89 E HN -0.028 nan 8.360 nan 0.000 0.447 90 P HA 0.003 nan 4.420 nan 0.000 0.267 90 P C -1.095 176.194 177.300 -0.019 0.000 1.200 90 P CA 0.142 63.225 63.100 -0.027 0.000 0.772 90 P CB 0.456 32.137 31.700 -0.033 0.000 0.855 91 K N 1.468 121.851 120.400 -0.028 0.000 2.244 91 K HA 0.467 4.787 4.320 -0.000 0.000 0.260 91 K C -0.989 175.593 176.600 -0.029 0.000 0.951 91 K CA -0.375 55.902 56.287 -0.018 0.000 0.826 91 K CB 0.816 33.304 32.500 -0.020 0.000 1.108 91 K HN 0.315 nan 8.250 nan 0.000 0.433 92 T N 2.891 117.441 114.554 -0.006 0.000 2.779 92 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 92 T C -1.043 173.663 174.700 0.011 0.000 0.987 92 T CA -0.609 61.470 62.100 -0.035 0.000 0.966 92 T CB 1.359 70.205 68.868 -0.037 0.000 0.933 92 T HN 0.274 nan 8.240 nan 0.000 0.442 93 V N 4.229 124.124 119.914 -0.031 0.000 2.409 93 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 93 V C -0.969 175.143 176.094 0.029 0.000 1.020 93 V CA -0.977 61.354 62.300 0.053 0.000 0.848 93 V CB 0.838 32.692 31.823 0.052 0.000 0.990 93 V HN 0.795 nan 8.190 nan 0.000 0.430 94 Y N 2.511 122.867 120.300 0.092 0.000 2.301 94 Y HA 0.306 4.856 4.550 -0.000 0.000 0.325 94 Y C 0.118 176.146 175.900 0.215 0.000 1.203 94 Y CA -0.092 58.091 58.100 0.138 0.000 1.255 94 Y CB 0.960 39.481 38.460 0.101 0.000 1.232 94 Y HN 0.760 nan 8.280 nan 0.000 0.501 95 W N 5.077 126.494 121.300 0.196 0.000 2.303 95 W HA 0.151 4.811 4.660 -0.000 0.000 0.318 95 W C -0.589 176.036 176.519 0.176 0.000 1.362 95 W CA -0.909 56.524 57.345 0.147 0.000 1.234 95 W CB 0.304 29.833 29.460 0.114 0.000 1.248 95 W HN 0.406 nan 8.180 nan 0.000 0.546 96 D N 6.242 126.596 120.400 -0.076 0.000 2.473 96 D HA 0.116 4.755 4.640 -0.000 0.000 0.226 96 D C 1.411 177.405 176.300 -0.509 0.000 1.089 96 D CA -0.442 53.418 54.000 -0.233 0.000 0.883 96 D CB 0.591 41.367 40.800 -0.041 0.000 1.029 96 D HN 0.634 nan 8.370 nan 0.000 0.517 97 R N 1.820 121.791 120.500 -0.882 0.000 2.357 97 R HA 0.003 4.343 4.340 -0.000 0.000 0.202 97 R C -0.225 175.903 176.300 -0.287 0.000 1.047 97 R CA 0.615 56.240 56.100 -0.791 0.000 1.034 97 R CB 0.203 29.896 30.300 -1.011 0.000 0.875 97 R HN 0.166 nan 8.270 nan 0.000 0.473 98 D N 0.398 120.678 120.400 -0.200 0.000 2.369 98 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 98 D C 0.849 177.121 176.300 -0.046 0.000 1.077 98 D CA -0.108 53.835 54.000 -0.094 0.000 0.842 98 D CB 0.200 40.951 40.800 -0.081 0.000 0.947 98 D HN 0.209 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.576 119.600 -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 55.301 55.300 0.002 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411