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 2vab_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 0.000 176.187 176.117 0.117 0.000 1.063 1 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 1 I CB 0.000 37.852 38.000 -0.247 0.000 1.214 2 Q N 5.820 125.700 119.800 0.133 0.000 2.357 2 Q HA 0.544 4.884 4.340 -0.000 0.000 0.266 2 Q C -1.352 174.772 176.000 0.207 0.000 1.021 2 Q CA -0.602 55.327 55.803 0.209 0.000 0.784 2 Q CB 1.671 30.498 28.738 0.148 0.000 1.243 2 Q HN 0.534 nan 8.270 nan 0.000 0.465 3 K N 2.387 122.962 120.400 0.293 0.000 2.324 3 K HA 0.400 4.720 4.320 -0.000 0.000 0.253 3 K C -0.988 175.758 176.600 0.242 0.000 0.932 3 K CA -0.730 55.693 56.287 0.227 0.000 0.799 3 K CB 2.103 34.727 32.500 0.206 0.000 1.154 3 K HN 0.467 nan 8.250 nan 0.000 0.425 4 T N 4.790 119.438 114.554 0.158 0.000 2.814 4 T HA 0.162 4.511 4.350 -0.000 0.000 0.297 4 T C -2.120 172.600 174.700 0.033 0.000 0.956 4 T CA -1.209 60.956 62.100 0.108 0.000 1.123 4 T CB 0.375 69.293 68.868 0.084 0.000 0.902 4 T HN 0.373 nan 8.240 nan 0.000 0.528 5 P HA 0.086 nan 4.420 nan 0.000 0.268 5 P C -0.760 176.490 177.300 -0.084 0.000 1.205 5 P CA -0.451 62.575 63.100 -0.122 0.000 0.771 5 P CB 0.694 32.156 31.700 -0.396 0.000 0.858 6 Q N 2.280 122.030 119.800 -0.082 0.000 2.290 6 Q HA 0.448 4.787 4.340 -0.000 0.000 0.259 6 Q C -0.259 175.698 176.000 -0.071 0.000 0.941 6 Q CA -0.622 55.145 55.803 -0.061 0.000 0.912 6 Q CB 1.391 30.092 28.738 -0.060 0.000 1.244 6 Q HN 0.422 nan 8.270 nan 0.000 0.441 7 I N 2.376 122.928 120.570 -0.030 0.000 2.339 7 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 7 I C -0.061 176.097 176.117 0.068 0.000 0.994 7 I CA -0.131 61.165 61.300 -0.007 0.000 1.191 7 I CB 1.332 39.317 38.000 -0.026 0.000 1.343 7 I HN 0.286 nan 8.210 nan 0.000 0.458 8 Q N 5.435 125.319 119.800 0.140 0.000 2.325 8 Q HA 0.674 5.014 4.340 -0.000 0.000 0.270 8 Q C -1.322 174.846 176.000 0.280 0.000 1.020 8 Q CA -0.814 55.142 55.803 0.254 0.000 0.785 8 Q CB 2.977 31.929 28.738 0.356 0.000 1.259 8 Q HN 0.407 nan 8.270 nan 0.000 0.452 9 V N 3.743 123.810 119.914 0.256 0.000 2.417 9 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 9 V C -0.920 175.349 176.094 0.291 0.000 1.024 9 V CA -0.743 61.630 62.300 0.122 0.000 0.861 9 V CB 0.107 32.006 31.823 0.126 0.000 0.985 9 V HN 0.740 nan 8.190 nan 0.000 0.436 10 Y N 1.647 121.972 120.300 0.042 0.000 2.689 10 Y HA 0.819 5.369 4.550 -0.000 0.000 0.333 10 Y C -0.278 175.553 175.900 -0.115 0.000 1.208 10 Y CA -1.195 56.957 58.100 0.088 0.000 1.055 10 Y CB 1.135 39.655 38.460 0.100 0.000 1.304 10 Y HN 0.558 nan 8.280 nan 0.000 0.455 11 S N 0.304 116.099 115.700 0.158 0.000 2.664 11 S HA 0.528 4.998 4.470 -0.000 0.000 0.304 11 S C 0.592 175.267 174.600 0.125 0.000 1.099 11 S CA -0.677 57.539 58.200 0.026 0.000 1.003 11 S CB 2.310 65.597 63.200 0.144 0.000 1.092 11 S HN 0.951 nan 8.310 nan 0.000 0.525 12 R N 0.827 121.327 120.500 -0.001 0.000 2.075 12 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 12 R C 0.317 176.435 176.300 -0.303 0.000 1.126 12 R CA 1.575 57.568 56.100 -0.178 0.000 0.963 12 R CB -0.524 29.581 30.300 -0.325 0.000 0.858 12 R HN 0.832 nan 8.270 nan 0.000 0.435 13 H N -0.999 118.126 119.070 0.092 0.000 2.710 13 H HA 0.398 4.954 4.556 -0.000 0.000 0.361 13 H C -2.298 173.103 175.328 0.121 0.000 1.175 13 H CA -2.698 53.397 56.048 0.079 0.000 1.206 13 H CB 1.155 30.942 29.762 0.041 0.000 1.750 13 H HN -0.025 nan 8.280 nan 0.000 0.553 14 P HA 0.084 nan 4.420 nan 0.000 0.267 14 P C -2.403 175.016 177.300 0.199 0.000 1.205 14 P CA -0.981 62.238 63.100 0.198 0.000 0.765 14 P CB -0.147 31.633 31.700 0.133 0.000 0.828 15 P HA 0.040 nan 4.420 nan 0.000 0.262 15 P C -0.550 176.817 177.300 0.112 0.000 1.182 15 P CA 0.739 63.980 63.100 0.235 0.000 0.761 15 P CB 0.445 32.362 31.700 0.361 0.000 0.795 16 E N 2.483 122.714 120.200 0.051 0.000 2.316 16 E HA 0.157 4.507 4.350 -0.000 0.000 0.254 16 E C -0.740 175.855 176.600 -0.009 0.000 0.902 16 E CA -0.789 55.620 56.400 0.015 0.000 0.801 16 E CB 0.790 30.484 29.700 -0.009 0.000 1.270 16 E HN 0.375 nan 8.360 nan 0.000 0.414 17 N N 1.516 120.224 118.700 0.013 0.000 2.414 17 N HA 0.012 4.752 4.740 -0.000 0.000 0.268 17 N C 0.975 176.478 175.510 -0.012 0.000 1.286 17 N CA 1.378 54.434 53.050 0.010 0.000 0.896 17 N CB 1.040 39.545 38.487 0.031 0.000 1.093 17 N HN 0.943 nan 8.380 nan 0.000 0.480 18 G N 1.464 110.244 108.800 -0.033 0.000 2.259 18 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 18 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 18 G C -0.182 174.683 174.900 -0.058 0.000 1.001 18 G CA -0.342 44.737 45.100 -0.034 0.000 0.627 18 G HN 0.470 nan 8.290 nan 0.000 0.501 19 K N 1.607 121.959 120.400 -0.080 0.000 2.156 19 K HA 0.545 4.865 4.320 -0.000 0.000 0.271 19 K C -2.710 173.804 176.600 -0.143 0.000 0.995 19 K CA -2.071 54.158 56.287 -0.097 0.000 0.890 19 K CB 1.583 34.025 32.500 -0.097 0.000 1.073 19 K HN 0.092 nan 8.250 nan 0.000 0.454 20 P HA 0.127 nan 4.420 nan 0.000 0.269 20 P C -0.296 176.930 177.300 -0.123 0.000 1.215 20 P CA 0.018 63.044 63.100 -0.123 0.000 0.780 20 P CB 0.561 32.226 31.700 -0.058 0.000 0.898 21 N N 0.891 119.514 118.700 -0.129 0.000 3.277 21 N HA 0.489 5.229 4.740 -0.000 0.000 0.278 21 N C -1.770 173.858 175.510 0.197 0.000 1.544 21 N CA -0.526 52.535 53.050 0.018 0.000 0.869 21 N CB 1.140 39.502 38.487 -0.208 0.000 1.584 21 N HN 0.116 nan 8.380 nan 0.000 0.564 22 I N 1.563 122.280 120.570 0.244 0.000 2.498 22 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 22 I C -0.846 175.248 176.117 -0.038 0.000 1.032 22 I CA -0.892 60.488 61.300 0.132 0.000 1.073 22 I CB 2.154 40.166 38.000 0.020 0.000 1.251 22 I HN 0.318 nan 8.210 nan 0.000 0.426 23 L N 7.732 128.725 121.223 -0.383 0.000 2.282 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 23 L C -0.726 175.827 176.870 -0.530 0.000 1.033 23 L CA 0.080 54.426 54.840 -0.824 0.000 0.807 23 L CB 0.808 41.948 42.059 -1.532 0.000 1.209 23 L HN 0.511 nan 8.230 nan 0.000 0.423 24 N N 3.632 121.961 118.700 -0.618 0.000 2.319 24 N HA 0.446 5.185 4.740 -0.000 0.000 0.305 24 N C -1.605 173.561 175.510 -0.573 0.000 1.103 24 N CA -0.439 52.261 53.050 -0.583 0.000 0.815 24 N CB 2.157 40.120 38.487 -0.873 0.000 1.288 24 N HN 0.594 nan 8.380 nan 0.000 0.493 25 c N 2.975 121.401 118.600 -0.290 0.000 2.407 25 c HA 0.377 4.947 4.570 -0.000 0.000 0.328 25 c C -1.159 172.967 174.090 0.059 0.000 1.137 25 c CA -0.651 55.599 56.329 -0.132 0.000 1.390 25 c CB -1.205 41.245 42.510 -0.100 0.000 1.989 25 c HN 0.670 nan 8.230 nan 0.000 0.432 26 Y N 5.445 125.736 120.300 -0.014 0.000 2.353 26 Y HA 0.616 5.166 4.550 -0.000 0.000 0.340 26 Y C -0.295 175.637 175.900 0.054 0.000 0.972 26 Y CA -0.515 57.639 58.100 0.090 0.000 1.157 26 Y CB 1.345 39.954 38.460 0.247 0.000 1.157 26 Y HN 0.525 nan 8.280 nan 0.000 0.495 27 V N 6.454 126.303 119.914 -0.109 0.000 2.347 27 V HA 0.472 4.592 4.120 -0.000 0.000 0.280 27 V C -0.076 175.851 176.094 -0.279 0.000 1.021 27 V CA -0.487 61.699 62.300 -0.190 0.000 0.847 27 V CB 1.101 32.798 31.823 -0.208 0.000 0.990 27 V HN 0.855 nan 8.190 nan 0.000 0.444 28 T N 1.202 115.540 114.554 -0.360 0.000 2.916 28 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 28 T C -0.384 174.123 174.700 -0.322 0.000 1.055 28 T CA -0.688 61.028 62.100 -0.640 0.000 1.009 28 T CB 1.738 69.946 68.868 -1.099 0.000 1.118 28 T HN 0.591 nan 8.240 nan 0.000 0.497 29 Q N 0.351 119.872 119.800 -0.466 0.000 2.459 29 Q HA -0.123 4.216 4.340 -0.000 0.000 0.314 29 Q C -0.932 175.124 176.000 0.093 0.000 1.432 29 Q CA 0.539 56.274 55.803 -0.113 0.000 0.823 29 Q CB -2.081 26.612 28.738 -0.075 0.000 1.124 29 Q HN 0.718 nan 8.270 nan 0.000 0.392 30 F N -2.676 117.281 119.950 0.012 0.000 2.593 30 F HA 0.914 5.441 4.527 0.000 0.000 0.320 30 F C -0.319 175.655 175.800 0.289 0.000 1.060 30 F CA -1.144 56.861 58.000 0.008 0.000 0.940 30 F CB 1.796 40.584 39.000 -0.354 0.000 1.268 30 F HN 0.075 nan 8.300 nan 0.000 0.475 31 H N 0.438 119.732 119.070 0.373 0.000 3.151 31 H HA 0.337 4.893 4.556 -0.000 0.000 0.333 31 H C -3.220 172.362 175.328 0.424 0.000 1.093 31 H CA -1.484 54.780 56.048 0.359 0.000 1.342 31 H CB 3.026 32.944 29.762 0.259 0.000 1.983 31 H HN 0.398 nan 8.280 nan 0.000 0.503 32 P HA 0.085 nan 4.420 nan 0.000 0.273 32 P C -2.000 175.256 177.300 -0.072 0.000 1.250 32 P CA -1.015 62.091 63.100 0.009 0.000 0.793 32 P CB 0.635 32.461 31.700 0.209 0.000 1.011 33 P HA -0.105 nan 4.420 nan 0.000 0.242 33 P C -0.213 176.939 177.300 -0.245 0.000 1.197 33 P CA 1.014 63.644 63.100 -0.783 0.000 0.765 33 P CB -0.148 30.667 31.700 -1.475 0.000 0.936 34 H N 0.897 119.950 119.070 -0.028 0.000 3.026 34 H HA 0.317 4.873 4.556 -0.000 0.000 0.289 34 H C 0.370 175.745 175.328 0.078 0.000 1.022 34 H CA 0.326 56.366 56.048 -0.013 0.000 1.477 34 H CB 0.663 30.387 29.762 -0.065 0.000 1.510 34 H HN 0.178 nan 8.280 nan 0.000 0.535 35 I N 2.065 122.703 120.570 0.114 0.000 2.842 35 I HA 0.123 4.293 4.170 -0.000 0.000 0.297 35 I C -1.143 174.957 176.117 -0.028 0.000 1.380 35 I CA -0.527 60.788 61.300 0.026 0.000 1.018 35 I CB 2.915 40.788 38.000 -0.211 0.000 1.311 35 I HN 0.524 nan 8.210 nan 0.000 0.439 36 E N 7.442 127.613 120.200 -0.048 0.000 2.191 36 E HA 0.551 4.901 4.350 -0.000 0.000 0.263 36 E C -1.680 174.875 176.600 -0.075 0.000 0.881 36 E CA -0.596 55.775 56.400 -0.049 0.000 0.757 36 E CB 1.594 31.273 29.700 -0.034 0.000 1.147 36 E HN 0.470 nan 8.360 nan 0.000 0.414 37 I N 3.619 124.146 120.570 -0.073 0.000 2.465 37 I HA 0.303 4.472 4.170 -0.000 0.000 0.291 37 I C -0.362 175.715 176.117 -0.067 0.000 1.014 37 I CA -0.652 60.599 61.300 -0.082 0.000 1.093 37 I CB 1.920 39.870 38.000 -0.084 0.000 1.267 37 I HN 0.406 nan 8.210 nan 0.000 0.431 38 Q N 6.372 126.129 119.800 -0.071 0.000 2.372 38 Q HA 0.642 4.982 4.340 -0.000 0.000 0.273 38 Q C -1.276 174.679 176.000 -0.075 0.000 1.078 38 Q CA -0.831 54.933 55.803 -0.066 0.000 0.806 38 Q CB 3.549 32.252 28.738 -0.059 0.000 1.332 38 Q HN 0.541 nan 8.270 nan 0.000 0.435 39 M N 3.010 122.569 119.600 -0.068 0.000 2.436 39 M HA 0.576 5.056 4.480 -0.000 0.000 0.331 39 M C -1.086 175.186 176.300 -0.046 0.000 1.135 39 M CA -0.611 54.648 55.300 -0.068 0.000 0.987 39 M CB 1.405 33.956 32.600 -0.081 0.000 1.687 39 M HN 0.418 nan 8.290 nan 0.000 0.445 40 L N 2.130 123.328 121.223 -0.041 0.000 2.370 40 L HA 0.638 4.978 4.340 -0.000 0.000 0.266 40 L C -0.555 176.269 176.870 -0.076 0.000 1.002 40 L CA -0.818 53.992 54.840 -0.050 0.000 0.818 40 L CB 2.335 44.347 42.059 -0.079 0.000 1.325 40 L HN 0.617 nan 8.230 nan 0.000 0.418 41 K N 2.514 122.832 120.400 -0.136 0.000 2.535 41 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 41 K C -0.624 175.852 176.600 -0.207 0.000 0.953 41 K CA -0.458 55.613 56.287 -0.361 0.000 0.863 41 K CB 0.736 33.078 32.500 -0.264 0.000 1.111 41 K HN 0.693 nan 8.250 nan 0.000 0.431 42 N N 3.188 121.776 118.700 -0.187 0.000 2.727 42 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 42 N C 0.549 176.042 175.510 -0.028 0.000 1.048 42 N CA 1.518 54.526 53.050 -0.070 0.000 0.714 42 N CB -1.304 37.143 38.487 -0.066 0.000 0.959 42 N HN 1.123 nan 8.380 nan 0.000 0.544 43 G N -1.474 107.316 108.800 -0.018 0.000 2.212 43 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 43 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 43 G C 0.037 174.923 174.900 -0.022 0.000 0.978 43 G CA 0.995 46.091 45.100 -0.007 0.000 0.632 43 G HN 0.536 nan 8.290 nan 0.000 0.537 44 K N 0.428 120.808 120.400 -0.033 0.000 2.138 44 K HA 0.461 4.781 4.320 -0.000 0.000 0.263 44 K C 0.175 176.757 176.600 -0.030 0.000 0.965 44 K CA -0.805 55.466 56.287 -0.026 0.000 0.868 44 K CB 1.802 34.290 32.500 -0.020 0.000 1.083 44 K HN 0.132 nan 8.250 nan 0.000 0.443 45 K N 3.262 123.648 120.400 -0.025 0.000 2.368 45 K HA 0.132 4.452 4.320 -0.000 0.000 0.282 45 K C -0.413 176.177 176.600 -0.016 0.000 1.035 45 K CA -0.188 56.084 56.287 -0.025 0.000 0.973 45 K CB 0.383 32.867 32.500 -0.025 0.000 0.957 45 K HN 0.490 nan 8.250 nan 0.000 0.474 46 I N 8.178 128.739 120.570 -0.014 0.000 2.396 46 I HA 0.083 4.252 4.170 -0.000 0.000 0.289 46 I C -1.079 175.029 176.117 -0.015 0.000 1.056 46 I CA -1.731 59.568 61.300 -0.001 0.000 1.365 46 I CB 1.293 39.300 38.000 0.012 0.000 1.407 46 I HN 0.666 nan 8.210 nan 0.000 0.509 47 P HA -0.136 nan 4.420 nan 0.000 0.216 47 P C 0.558 177.842 177.300 -0.025 0.000 1.156 47 P CA 0.870 63.960 63.100 -0.016 0.000 0.855 47 P CB 0.224 31.919 31.700 -0.009 0.000 0.786 48 K N 1.374 121.761 120.400 -0.022 0.000 2.121 48 K HA 0.289 4.609 4.320 -0.000 0.000 0.235 48 K C -1.078 175.484 176.600 -0.063 0.000 1.200 48 K CA -0.111 56.156 56.287 -0.034 0.000 1.115 48 K CB -0.494 31.995 32.500 -0.018 0.000 1.474 48 K HN -0.121 nan 8.250 nan 0.000 0.295 49 V N 3.677 123.541 119.914 -0.084 0.000 2.487 49 V HA 0.224 4.344 4.120 -0.000 0.000 0.298 49 V C -0.542 175.449 176.094 -0.172 0.000 1.028 49 V CA -0.898 61.324 62.300 -0.130 0.000 0.860 49 V CB 1.729 33.489 31.823 -0.103 0.000 0.991 49 V HN 0.605 nan 8.190 nan 0.000 0.427 50 E N 4.895 124.907 120.200 -0.313 0.000 2.216 50 E HA 0.542 4.892 4.350 -0.000 0.000 0.279 50 E C -0.829 175.575 176.600 -0.326 0.000 0.997 50 E CA -0.682 55.504 56.400 -0.358 0.000 0.817 50 E CB 1.480 30.865 29.700 -0.524 0.000 1.096 50 E HN 0.430 nan 8.360 nan 0.000 0.393 51 M N 2.361 121.887 119.600 -0.124 0.000 2.268 51 M HA 0.373 4.852 4.480 -0.000 0.000 0.344 51 M C -0.254 176.087 176.300 0.069 0.000 1.106 51 M CA -0.400 54.897 55.300 -0.005 0.000 1.010 51 M CB 0.800 33.408 32.600 0.014 0.000 1.649 51 M HN 0.656 nan 8.290 nan 0.000 0.443 52 S N 0.457 116.252 115.700 0.157 0.000 2.757 52 S HA 0.546 5.016 4.470 -0.000 0.000 0.285 52 S C -0.853 173.856 174.600 0.181 0.000 1.196 52 S CA -0.919 57.383 58.200 0.170 0.000 0.856 52 S CB 1.176 64.513 63.200 0.228 0.000 1.212 52 S HN 0.731 nan 8.310 nan 0.000 0.516 53 D N -0.018 120.465 120.400 0.138 0.000 2.701 53 D HA -0.125 4.515 4.640 -0.000 0.000 0.235 53 D C -0.269 176.145 176.300 0.190 0.000 1.155 53 D CA 0.982 55.064 54.000 0.136 0.000 0.649 53 D CB -0.916 39.961 40.800 0.128 0.000 1.050 53 D HN 0.520 nan 8.370 nan 0.000 0.425 54 M N 1.172 120.868 119.600 0.159 0.000 2.200 54 M HA 0.337 4.817 4.480 -0.000 0.000 0.355 54 M C 0.354 176.712 176.300 0.097 0.000 1.283 54 M CA 0.474 55.888 55.300 0.189 0.000 1.124 54 M CB 0.730 33.442 32.600 0.188 0.000 1.625 54 M HN 0.301 nan 8.290 nan 0.000 0.463 55 S N 4.608 120.367 115.700 0.098 0.000 2.694 55 S HA 0.815 5.285 4.470 -0.000 0.000 0.273 55 S C -1.297 173.230 174.600 -0.121 0.000 1.180 55 S CA -0.883 57.202 58.200 -0.192 0.000 0.864 55 S CB 1.495 64.541 63.200 -0.257 0.000 1.198 55 S HN 0.691 nan 8.310 nan 0.000 0.499 56 F N 0.046 119.876 119.950 -0.199 0.000 2.619 56 F HA 0.858 5.385 4.527 -0.000 0.000 0.308 56 F C 0.045 175.613 175.800 -0.387 0.000 1.097 56 F CA -0.567 57.252 58.000 -0.301 0.000 0.953 56 F CB 1.081 39.795 39.000 -0.475 0.000 1.287 56 F HN 0.883 nan 8.300 nan 0.000 0.446 57 S N 0.778 116.376 115.700 -0.169 0.000 2.646 57 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 57 S C 0.857 175.272 174.600 -0.307 0.000 1.168 57 S CA -0.579 57.451 58.200 -0.284 0.000 1.013 57 S CB 0.985 64.060 63.200 -0.209 0.000 1.098 57 S HN 0.787 nan 8.310 nan 0.000 0.544 58 K N 0.822 121.031 120.400 -0.320 0.000 2.152 58 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 58 K C 1.105 177.387 176.600 -0.529 0.000 1.048 58 K CA 1.737 57.770 56.287 -0.423 0.000 0.933 58 K CB -0.426 31.922 32.500 -0.252 0.000 0.721 58 K HN 0.797 nan 8.250 nan 0.000 0.447 59 D N -1.474 118.758 120.400 -0.280 0.000 2.319 59 D HA -0.112 4.528 4.640 -0.000 0.000 0.230 59 D C -0.279 176.022 176.300 0.002 0.000 1.094 59 D CA -0.101 53.823 54.000 -0.127 0.000 0.856 59 D CB -0.491 40.306 40.800 -0.005 0.000 0.915 59 D HN 0.361 nan 8.370 nan 0.000 0.517 60 W N 0.356 121.619 121.300 -0.061 0.000 2.062 60 W HA -0.287 4.373 4.660 -0.000 0.000 0.257 60 W C 0.374 176.768 176.519 -0.208 0.000 1.024 60 W CA 0.523 57.756 57.345 -0.187 0.000 0.471 60 W CB -2.582 26.725 29.460 -0.255 0.000 2.039 60 W HN 0.199 nan 8.180 nan 0.000 1.321 61 S N 0.491 116.255 115.700 0.108 0.000 2.564 61 S HA 0.543 5.013 4.470 -0.000 0.000 0.278 61 S C -0.101 174.515 174.600 0.025 0.000 1.333 61 S CA -0.691 57.586 58.200 0.129 0.000 1.048 61 S CB 0.723 64.016 63.200 0.156 0.000 0.900 61 S HN 0.065 nan 8.310 nan 0.000 0.505 62 F N 1.396 121.211 119.950 -0.225 0.000 2.410 62 F HA 0.458 4.985 4.527 -0.000 0.000 0.334 62 F C 0.084 175.754 175.800 -0.216 0.000 1.134 62 F CA -0.274 57.521 58.000 -0.341 0.000 1.227 62 F CB 0.410 38.852 39.000 -0.930 0.000 1.194 62 F HN 0.516 nan 8.300 nan 0.000 0.571 63 Y N 2.247 122.561 120.300 0.024 0.000 2.442 63 Y HA 0.641 5.192 4.550 0.000 0.000 0.344 63 Y C -0.737 175.276 175.900 0.189 0.000 0.976 63 Y CA -1.435 56.690 58.100 0.042 0.000 1.040 63 Y CB 2.006 40.467 38.460 0.002 0.000 1.228 63 Y HN 0.413 nan 8.280 nan 0.000 0.451 64 I N 3.606 124.352 120.570 0.293 0.000 2.775 64 I HA 0.584 4.754 4.170 -0.000 0.000 0.295 64 I C -2.330 174.004 176.117 0.361 0.000 1.287 64 I CA -0.811 60.689 61.300 0.333 0.000 1.029 64 I CB 1.965 40.153 38.000 0.313 0.000 1.282 64 I HN 0.482 nan 8.210 nan 0.000 0.426 65 L N 7.191 128.641 121.223 0.379 0.000 2.346 65 L HA 0.979 5.319 4.340 -0.000 0.000 0.276 65 L C -0.978 176.034 176.870 0.237 0.000 1.006 65 L CA -0.149 54.912 54.840 0.369 0.000 0.817 65 L CB 1.575 43.813 42.059 0.298 0.000 1.272 65 L HN 0.760 nan 8.230 nan 0.000 0.421 66 A N 3.398 126.313 122.820 0.158 0.000 2.331 66 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 66 A C -1.394 176.223 177.584 0.056 0.000 1.138 66 A CA -0.310 51.758 52.037 0.052 0.000 0.790 66 A CB 0.536 19.526 19.000 -0.017 0.000 1.206 66 A HN 1.027 nan 8.150 nan 0.000 0.470 67 H N -1.252 117.759 119.070 -0.099 0.000 3.046 67 H HA 0.872 5.428 4.556 -0.000 0.000 0.361 67 H C -0.716 174.539 175.328 -0.123 0.000 1.235 67 H CA -0.338 55.620 56.048 -0.149 0.000 1.146 67 H CB 1.809 31.487 29.762 -0.141 0.000 1.859 67 H HN 0.607 nan 8.280 nan 0.000 0.548 68 T N 0.216 114.721 114.554 -0.083 0.000 2.853 68 T HA 0.284 4.634 4.350 -0.000 0.000 0.311 68 T C -1.304 173.380 174.700 -0.027 0.000 1.307 68 T CA -0.858 61.191 62.100 -0.084 0.000 1.019 68 T CB 1.616 70.420 68.868 -0.107 0.000 1.264 68 T HN 0.765 nan 8.240 nan 0.000 0.497 69 E N 1.428 121.651 120.200 0.037 0.000 2.319 69 E HA 0.637 4.987 4.350 -0.000 0.000 0.268 69 E C -0.937 175.787 176.600 0.206 0.000 1.050 69 E CA -0.573 55.896 56.400 0.114 0.000 0.878 69 E CB 0.993 30.742 29.700 0.082 0.000 1.066 69 E HN 0.471 nan 8.360 nan 0.000 0.406 70 F N -2.093 117.789 119.950 -0.114 0.000 2.708 70 F HA 0.333 4.860 4.527 -0.000 0.000 0.309 70 F C -1.548 174.196 175.800 -0.094 0.000 1.120 70 F CA -1.090 56.834 58.000 -0.127 0.000 0.978 70 F CB 0.889 39.698 39.000 -0.318 0.000 1.283 70 F HN 0.137 nan 8.300 nan 0.000 0.439 71 T N 5.013 119.407 114.554 -0.266 0.000 2.874 71 T HA 0.463 4.813 4.350 -0.000 0.000 0.321 71 T C -2.701 171.836 174.700 -0.272 0.000 1.075 71 T CA -1.117 60.788 62.100 -0.325 0.000 0.966 71 T CB 0.995 69.798 68.868 -0.108 0.000 1.001 71 T HN 0.484 nan 8.240 nan 0.000 0.476 72 P HA 0.240 nan 4.420 nan 0.000 0.268 72 P C -0.442 176.906 177.300 0.080 0.000 1.208 72 P CA -0.101 62.971 63.100 -0.046 0.000 0.777 72 P CB 0.650 32.366 31.700 0.027 0.000 0.875 73 T N 0.795 115.464 114.554 0.192 0.000 2.883 73 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 73 T C 0.582 175.370 174.700 0.147 0.000 1.117 73 T CA -0.187 61.995 62.100 0.136 0.000 1.006 73 T CB 1.684 70.632 68.868 0.132 0.000 1.191 73 T HN 0.257 nan 8.240 nan 0.000 0.508 74 E N 0.861 121.116 120.200 0.093 0.000 2.494 74 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 74 E C 1.457 178.097 176.600 0.067 0.000 1.074 74 E CA 0.555 56.998 56.400 0.072 0.000 0.867 74 E CB -0.078 29.647 29.700 0.041 0.000 0.924 74 E HN 0.737 nan 8.360 nan 0.000 0.502 75 T N -3.862 110.742 114.554 0.083 0.000 3.016 75 T HA 0.208 4.558 4.350 -0.000 0.000 0.271 75 T C 0.226 174.971 174.700 0.074 0.000 0.968 75 T CA -0.605 61.533 62.100 0.063 0.000 0.891 75 T CB 0.260 69.153 68.868 0.042 0.000 1.149 75 T HN -0.175 nan 8.240 nan 0.000 0.524 76 D N 3.396 123.872 120.400 0.127 0.000 2.264 76 D HA 0.465 5.104 4.640 -0.000 0.000 0.249 76 D C 0.030 176.420 176.300 0.149 0.000 1.070 76 D CA 0.258 54.320 54.000 0.104 0.000 0.912 76 D CB 1.897 42.804 40.800 0.178 0.000 1.193 76 D HN 0.489 nan 8.370 nan 0.000 0.427 77 T N -0.886 113.677 114.554 0.015 0.000 2.861 77 T HA 0.608 4.958 4.350 -0.000 0.000 0.287 77 T C -0.821 173.868 174.700 -0.018 0.000 1.003 77 T CA -0.742 61.450 62.100 0.153 0.000 0.977 77 T CB 0.826 69.787 68.868 0.155 0.000 0.996 77 T HN 0.162 nan 8.240 nan 0.000 0.448 78 Y N 0.682 121.210 120.300 0.380 0.000 2.509 78 Y HA 0.810 5.360 4.550 0.000 0.000 0.341 78 Y C 0.356 176.357 175.900 0.167 0.000 1.038 78 Y CA -0.730 57.502 58.100 0.219 0.000 1.089 78 Y CB 2.399 40.926 38.460 0.111 0.000 1.241 78 Y HN 1.219 nan 8.280 nan 0.000 0.468 79 A N 0.442 123.311 122.820 0.080 0.000 2.610 79 A HA 0.655 4.974 4.320 -0.000 0.000 0.291 79 A C -1.967 175.537 177.584 -0.133 0.000 1.086 79 A CA -0.731 51.212 52.037 -0.158 0.000 0.677 79 A CB 1.127 19.708 19.000 -0.698 0.000 1.278 79 A HN 0.815 nan 8.150 nan 0.000 0.414 80 c N 0.986 119.497 118.600 -0.148 0.000 2.364 80 c HA 0.801 5.371 4.570 -0.000 0.000 0.324 80 c C -0.024 173.989 174.090 -0.128 0.000 1.234 80 c CA -0.445 55.813 56.329 -0.117 0.000 1.417 80 c CB 0.129 42.585 42.510 -0.090 0.000 2.101 80 c HN 0.887 nan 8.230 nan 0.000 0.466 81 R N 4.794 125.224 120.500 -0.117 0.000 2.338 81 R HA 0.770 5.110 4.340 -0.000 0.000 0.317 81 R C -1.452 174.795 176.300 -0.087 0.000 0.968 81 R CA -0.283 55.755 56.100 -0.102 0.000 0.849 81 R CB 1.170 31.413 30.300 -0.095 0.000 1.128 81 R HN 0.650 nan 8.270 nan 0.000 0.448 82 V N 4.672 124.535 119.914 -0.084 0.000 2.604 82 V HA 0.418 4.537 4.120 -0.000 0.000 0.305 82 V C -0.580 175.476 176.094 -0.063 0.000 1.043 82 V CA -0.906 61.339 62.300 -0.093 0.000 0.888 82 V CB 1.986 33.730 31.823 -0.132 0.000 0.995 82 V HN 0.744 nan 8.190 nan 0.000 0.429 83 K N 3.921 124.289 120.400 -0.053 0.000 2.358 83 K HA 0.591 4.911 4.320 -0.000 0.000 0.260 83 K C -1.056 175.560 176.600 0.028 0.000 0.956 83 K CA -0.671 55.604 56.287 -0.019 0.000 0.834 83 K CB 1.869 34.353 32.500 -0.027 0.000 1.102 83 K HN 0.817 nan 8.250 nan 0.000 0.431 84 H N 1.577 120.599 119.070 -0.081 0.000 2.996 84 H HA 0.100 4.656 4.556 -0.000 0.000 0.368 84 H C -0.676 174.639 175.328 -0.022 0.000 1.185 84 H CA -0.442 55.566 56.048 -0.066 0.000 1.160 84 H CB 2.043 31.742 29.762 -0.105 0.000 1.820 84 H HN 0.614 nan 8.280 nan 0.000 0.547 85 D N 1.448 121.558 120.400 -0.483 0.000 2.407 85 D HA -0.103 4.537 4.640 -0.000 0.000 0.234 85 D C 1.335 177.546 176.300 -0.148 0.000 1.029 85 D CA 1.217 55.045 54.000 -0.286 0.000 0.937 85 D CB 0.328 40.956 40.800 -0.287 0.000 0.882 85 D HN 0.421 nan 8.370 nan 0.000 0.531 86 S N -1.218 114.468 115.700 -0.023 0.000 2.540 86 S HA 0.219 4.688 4.470 -0.000 0.000 0.218 86 S C 0.499 175.152 174.600 0.088 0.000 0.977 86 S CA -0.441 57.826 58.200 0.112 0.000 0.918 86 S CB 0.161 63.538 63.200 0.294 0.000 0.806 86 S HN 0.025 nan 8.310 nan 0.000 0.496 87 M N 0.779 120.415 119.600 0.060 0.000 2.395 87 M HA 0.622 5.102 4.480 -0.000 0.000 0.307 87 M C 0.890 177.198 176.300 0.014 0.000 1.091 87 M CA -0.590 54.734 55.300 0.040 0.000 0.919 87 M CB 2.089 34.716 32.600 0.045 0.000 1.662 87 M HN 0.056 nan 8.290 nan 0.000 0.440 88 A N 2.083 124.909 122.820 0.011 0.000 1.930 88 A HA 0.015 4.334 4.320 -0.000 0.000 0.217 88 A C 0.485 178.068 177.584 -0.002 0.000 1.175 88 A CA 1.354 53.392 52.037 0.002 0.000 0.627 88 A CB -0.006 18.997 19.000 0.005 0.000 0.815 88 A HN 0.844 nan 8.150 nan 0.000 0.443 89 E N -0.935 119.266 120.200 0.002 0.000 2.317 89 E HA 0.432 4.782 4.350 -0.000 0.000 0.270 89 E C -2.865 173.733 176.600 -0.002 0.000 0.885 89 E CA -2.475 53.925 56.400 -0.001 0.000 0.760 89 E CB 1.284 30.985 29.700 0.002 0.000 1.227 89 E HN -0.010 nan 8.360 nan 0.000 0.434 90 P HA -0.051 nan 4.420 nan 0.000 0.262 90 P C -1.001 176.289 177.300 -0.017 0.000 1.182 90 P CA 0.278 63.368 63.100 -0.017 0.000 0.761 90 P CB 0.400 32.085 31.700 -0.024 0.000 0.795 91 K N 2.119 122.504 120.400 -0.023 0.000 2.183 91 K HA 0.387 4.707 4.320 -0.000 0.000 0.274 91 K C -0.745 175.828 176.600 -0.045 0.000 1.009 91 K CA -0.322 55.952 56.287 -0.022 0.000 0.888 91 K CB 0.586 33.075 32.500 -0.017 0.000 1.078 91 K HN 0.318 nan 8.250 nan 0.000 0.459 92 T N 3.145 117.672 114.554 -0.045 0.000 2.779 92 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 92 T C -1.034 173.611 174.700 -0.091 0.000 0.987 92 T CA -0.631 61.403 62.100 -0.111 0.000 0.966 92 T CB 1.302 70.077 68.868 -0.156 0.000 0.933 92 T HN 0.293 nan 8.240 nan 0.000 0.442 93 V N 4.369 124.211 119.914 -0.120 0.000 2.407 93 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 93 V C -0.936 175.130 176.094 -0.047 0.000 1.018 93 V CA -1.029 61.259 62.300 -0.019 0.000 0.842 93 V CB 0.707 32.543 31.823 0.021 0.000 0.996 93 V HN 0.799 nan 8.190 nan 0.000 0.426 94 Y N 2.502 122.860 120.300 0.096 0.000 2.304 94 Y HA 0.282 4.832 4.550 -0.001 0.000 0.327 94 Y C 0.167 176.195 175.900 0.213 0.000 1.209 94 Y CA -0.031 58.154 58.100 0.140 0.000 1.299 94 Y CB 0.864 39.382 38.460 0.098 0.000 1.249 94 Y HN 0.766 nan 8.280 nan 0.000 0.519 95 W N 5.125 126.562 121.300 0.229 0.000 2.303 95 W HA 0.140 4.799 4.660 -0.000 0.000 0.318 95 W C -0.585 176.043 176.519 0.181 0.000 1.362 95 W CA -0.958 56.487 57.345 0.167 0.000 1.234 95 W CB 0.298 29.844 29.460 0.144 0.000 1.248 95 W HN 0.403 nan 8.180 nan 0.000 0.546 96 D N 5.985 126.321 120.400 -0.107 0.000 2.443 96 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 96 D C 1.343 177.319 176.300 -0.541 0.000 1.097 96 D CA -0.414 53.433 54.000 -0.254 0.000 0.865 96 D CB 0.635 41.411 40.800 -0.039 0.000 1.034 96 D HN 0.634 nan 8.370 nan 0.000 0.511 97 R N 1.860 121.848 120.500 -0.854 0.000 2.307 97 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 97 R C -0.044 176.098 176.300 -0.265 0.000 1.000 97 R CA 0.649 56.296 56.100 -0.754 0.000 1.023 97 R CB 0.264 29.994 30.300 -0.951 0.000 0.908 97 R HN 0.066 nan 8.270 nan 0.000 0.473 98 D N 0.209 120.494 120.400 -0.192 0.000 2.369 98 D HA 0.068 4.707 4.640 -0.000 0.000 0.211 98 D C 0.590 176.866 176.300 -0.040 0.000 1.077 98 D CA -0.006 53.941 54.000 -0.089 0.000 0.842 98 D CB 0.199 40.951 40.800 -0.080 0.000 0.947 98 D HN 0.256 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.583 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.308 55.300 0.013 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411