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 1k8d_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 0.000 176.098 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 1 I CB 0.000 37.904 38.000 -0.161 0.000 1.214 2 Q N 7.250 127.095 119.800 0.075 0.000 2.333 2 Q HA 0.537 4.882 4.340 0.008 0.000 0.265 2 Q C -1.584 174.521 176.000 0.174 0.000 0.989 2 Q CA -0.764 55.153 55.803 0.190 0.000 0.842 2 Q CB 1.629 30.466 28.738 0.166 0.000 1.262 2 Q HN 0.512 nan 8.270 nan 0.000 0.451 3 K N 2.139 122.684 120.400 0.242 0.000 2.324 3 K HA 0.326 4.651 4.320 0.008 0.000 0.253 3 K C -0.733 175.980 176.600 0.187 0.000 0.932 3 K CA -0.730 55.663 56.287 0.176 0.000 0.799 3 K CB 1.858 34.442 32.500 0.139 0.000 1.154 3 K HN 0.672 nan 8.250 nan 0.000 0.425 4 T N 0.524 115.156 114.554 0.129 0.000 2.851 4 T HA 0.231 4.586 4.350 0.008 0.000 0.298 4 T C -2.002 172.728 174.700 0.050 0.000 0.977 4 T CA -1.643 60.511 62.100 0.091 0.000 1.126 4 T CB 0.473 69.389 68.868 0.080 0.000 0.916 4 T HN 0.300 nan 8.240 nan 0.000 0.529 5 P HA 0.099 nan 4.420 nan 0.000 0.268 5 P C -0.616 176.694 177.300 0.018 0.000 1.205 5 P CA -0.260 62.846 63.100 0.011 0.000 0.771 5 P CB 0.625 32.197 31.700 -0.213 0.000 0.858 6 Q N 2.107 121.935 119.800 0.045 0.000 2.245 6 Q HA 0.557 4.902 4.340 0.008 0.000 0.256 6 Q C -0.052 175.961 176.000 0.021 0.000 0.942 6 Q CA -0.615 55.206 55.803 0.030 0.000 0.896 6 Q CB 1.820 30.575 28.738 0.028 0.000 1.272 6 Q HN 0.480 nan 8.270 nan 0.000 0.442 7 I N 1.444 122.041 120.570 0.045 0.000 2.545 7 I HA 0.331 4.506 4.170 0.008 0.000 0.292 7 I C -0.314 175.889 176.117 0.143 0.000 1.040 7 I CA -0.592 60.752 61.300 0.074 0.000 1.068 7 I CB 2.108 40.137 38.000 0.048 0.000 1.251 7 I HN 0.243 nan 8.210 nan 0.000 0.424 8 Q N 4.749 124.695 119.800 0.243 0.000 2.304 8 Q HA 0.609 4.953 4.340 0.008 0.000 0.270 8 Q C -1.503 174.769 176.000 0.453 0.000 1.035 8 Q CA -0.774 55.234 55.803 0.343 0.000 0.781 8 Q CB 3.522 32.481 28.738 0.369 0.000 1.261 8 Q HN 0.399 nan 8.270 nan 0.000 0.444 9 V N 4.013 124.176 119.914 0.415 0.000 2.448 9 V HA 0.623 4.747 4.120 0.008 0.000 0.295 9 V C -1.129 175.269 176.094 0.507 0.000 1.025 9 V CA -0.664 61.816 62.300 0.300 0.000 0.859 9 V CB 0.581 32.549 31.823 0.241 0.000 0.988 9 V HN 0.738 nan 8.190 nan 0.000 0.431 10 Y N 1.555 121.935 120.300 0.134 0.000 2.662 10 Y HA 0.688 5.243 4.550 0.008 0.000 0.334 10 Y C -0.310 175.566 175.900 -0.039 0.000 1.185 10 Y CA -1.333 56.896 58.100 0.214 0.000 1.074 10 Y CB 0.691 39.256 38.460 0.174 0.000 1.330 10 Y HN 0.570 nan 8.280 nan 0.000 0.458 11 S N 1.557 117.321 115.700 0.107 0.000 2.610 11 S HA 0.373 4.848 4.470 0.008 0.000 0.273 11 S C 0.943 175.557 174.600 0.024 0.000 1.274 11 S CA -0.312 57.875 58.200 -0.023 0.000 1.023 11 S CB 1.953 65.304 63.200 0.253 0.000 0.962 11 S HN 1.060 nan 8.310 nan 0.000 0.523 12 R N 0.901 121.318 120.500 -0.138 0.000 2.075 12 R HA -0.045 4.300 4.340 0.008 0.000 0.232 12 R C 0.161 176.236 176.300 -0.374 0.000 1.126 12 R CA 1.070 56.988 56.100 -0.302 0.000 0.963 12 R CB -0.162 29.810 30.300 -0.548 0.000 0.858 12 R HN 0.800 nan 8.270 nan 0.000 0.435 13 H N 0.234 119.346 119.070 0.071 0.000 2.651 13 H HA 0.313 4.873 4.556 0.007 0.000 0.353 13 H C -2.320 173.070 175.328 0.105 0.000 1.178 13 H CA -2.742 53.344 56.048 0.064 0.000 1.224 13 H CB 1.159 30.936 29.762 0.024 0.000 1.702 13 H HN 0.134 nan 8.280 nan 0.000 0.550 14 P HA 0.012 nan 4.420 nan 0.000 0.263 14 P C -2.458 174.953 177.300 0.186 0.000 1.195 14 P CA -0.887 62.319 63.100 0.176 0.000 0.762 14 P CB -0.239 31.534 31.700 0.122 0.000 0.799 15 P HA 0.103 nan 4.420 nan 0.000 0.263 15 P C -0.406 176.989 177.300 0.158 0.000 1.195 15 P CA 0.607 63.876 63.100 0.281 0.000 0.762 15 P CB 0.550 32.563 31.700 0.522 0.000 0.799 16 E N 3.075 123.329 120.200 0.090 0.000 2.283 16 E HA 0.188 4.543 4.350 0.008 0.000 0.258 16 E C -0.640 175.973 176.600 0.022 0.000 0.893 16 E CA -0.736 55.692 56.400 0.047 0.000 0.798 16 E CB 0.531 30.242 29.700 0.018 0.000 1.242 16 E HN 0.254 nan 8.360 nan 0.000 0.414 17 N N 2.735 121.463 118.700 0.047 0.000 2.359 17 N HA 0.078 4.823 4.740 0.008 0.000 0.261 17 N C 0.981 176.495 175.510 0.006 0.000 1.267 17 N CA 1.693 54.768 53.050 0.042 0.000 0.864 17 N CB 1.059 39.580 38.487 0.057 0.000 1.063 17 N HN 0.915 nan 8.380 nan 0.000 0.474 18 G N 1.702 110.494 108.800 -0.013 0.000 2.241 18 G HA2 -0.296 3.669 3.960 0.008 0.000 0.244 18 G HA3 -0.296 3.669 3.960 0.008 0.000 0.244 18 G C 0.001 174.867 174.900 -0.056 0.000 0.998 18 G CA 0.000 45.086 45.100 -0.024 0.000 0.621 18 G HN 0.545 nan 8.290 nan 0.000 0.519 19 K N 2.417 122.769 120.400 -0.080 0.000 2.234 19 K HA 0.423 4.748 4.320 0.008 0.000 0.277 19 K C -2.256 174.243 176.600 -0.167 0.000 1.038 19 K CA -1.760 54.468 56.287 -0.099 0.000 0.888 19 K CB 1.831 34.286 32.500 -0.076 0.000 1.091 19 K HN 0.134 nan 8.250 nan 0.000 0.467 20 P HA -0.100 nan 4.420 nan 0.000 0.265 20 P C -0.785 176.412 177.300 -0.171 0.000 1.187 20 P CA 0.245 63.249 63.100 -0.161 0.000 0.766 20 P CB 0.681 32.330 31.700 -0.085 0.000 0.820 21 N N 1.935 120.496 118.700 -0.230 0.000 3.243 21 N HA 0.461 5.205 4.740 0.008 0.000 0.280 21 N C -1.503 174.086 175.510 0.131 0.000 1.545 21 N CA -0.645 52.357 53.050 -0.079 0.000 0.854 21 N CB 1.451 39.755 38.487 -0.304 0.000 1.612 21 N HN 0.223 nan 8.380 nan 0.000 0.577 22 I N 1.841 122.562 120.570 0.250 0.000 2.466 22 I HA 0.330 4.505 4.170 0.008 0.000 0.289 22 I C -0.734 175.366 176.117 -0.027 0.000 1.026 22 I CA -0.835 60.560 61.300 0.158 0.000 1.078 22 I CB 2.134 40.114 38.000 -0.033 0.000 1.249 22 I HN 0.332 nan 8.210 nan 0.000 0.429 23 L N 7.775 128.704 121.223 -0.489 0.000 2.275 23 L HA 0.499 4.843 4.340 0.008 0.000 0.288 23 L C -0.570 175.934 176.870 -0.610 0.000 1.046 23 L CA 0.073 54.277 54.840 -1.060 0.000 0.805 23 L CB 0.622 41.532 42.059 -1.916 0.000 1.193 23 L HN 0.476 nan 8.230 nan 0.000 0.426 24 N N 3.472 121.761 118.700 -0.684 0.000 2.417 24 N HA 0.395 5.140 4.740 0.008 0.000 0.300 24 N C -1.344 173.882 175.510 -0.472 0.000 1.102 24 N CA -0.341 52.355 53.050 -0.591 0.000 0.886 24 N CB 1.906 39.822 38.487 -0.952 0.000 1.203 24 N HN 0.633 nan 8.380 nan 0.000 0.496 25 c N 3.564 122.058 118.600 -0.176 0.000 2.386 25 c HA 0.365 4.940 4.570 0.008 0.000 0.318 25 c C -0.964 173.227 174.090 0.169 0.000 1.128 25 c CA -0.759 55.562 56.329 -0.013 0.000 1.438 25 c CB -1.562 40.927 42.510 -0.035 0.000 1.987 25 c HN 0.629 nan 8.230 nan 0.000 0.426 26 Y N 5.431 125.818 120.300 0.145 0.000 2.383 26 Y HA 0.611 5.166 4.550 0.008 0.000 0.344 26 Y C -0.371 175.642 175.900 0.189 0.000 0.986 26 Y CA -0.336 57.898 58.100 0.223 0.000 1.175 26 Y CB 1.099 39.776 38.460 0.362 0.000 1.152 26 Y HN 0.512 nan 8.280 nan 0.000 0.511 27 V N 6.891 126.795 119.914 -0.016 0.000 2.378 27 V HA 0.485 4.610 4.120 0.008 0.000 0.288 27 V C -0.005 176.129 176.094 0.067 0.000 1.016 27 V CA -0.440 61.846 62.300 -0.023 0.000 0.840 27 V CB 1.207 32.989 31.823 -0.069 0.000 0.994 27 V HN 0.887 nan 8.190 nan 0.000 0.431 28 T N 0.789 115.356 114.554 0.021 0.000 2.807 28 T HA 0.504 4.858 4.350 0.008 0.000 0.277 28 T C -0.046 174.786 174.700 0.220 0.000 1.006 28 T CA -0.733 61.416 62.100 0.083 0.000 1.006 28 T CB 1.377 70.130 68.868 -0.191 0.000 1.274 28 T HN 0.552 nan 8.240 nan 0.000 0.569 29 Q N 0.432 120.290 119.800 0.096 0.000 2.416 29 Q HA -0.180 4.165 4.340 0.008 0.000 0.319 29 Q C -0.895 175.191 176.000 0.142 0.000 1.318 29 Q CA 0.413 56.259 55.803 0.072 0.000 0.915 29 Q CB -2.094 26.677 28.738 0.055 0.000 1.184 29 Q HN 0.658 nan 8.270 nan 0.000 0.444 30 F N -2.399 117.591 119.950 0.067 0.000 2.579 30 F HA 0.893 5.425 4.527 0.008 0.000 0.324 30 F C -0.182 175.792 175.800 0.289 0.000 1.058 30 F CA -1.260 56.733 58.000 -0.011 0.000 0.944 30 F CB 1.725 40.502 39.000 -0.371 0.000 1.245 30 F HN 0.082 nan 8.300 nan 0.000 0.477 31 H N 0.843 120.162 119.070 0.414 0.000 3.139 31 H HA 0.293 4.854 4.556 0.008 0.000 0.325 31 H C -3.359 172.280 175.328 0.518 0.000 1.146 31 H CA -1.468 54.875 56.048 0.492 0.000 1.351 31 H CB 2.821 32.751 29.762 0.280 0.000 2.005 31 H HN 0.576 nan 8.280 nan 0.000 0.517 32 P HA 0.100 nan 4.420 nan 0.000 0.271 32 P C -2.142 175.191 177.300 0.055 0.000 1.233 32 P CA -0.998 61.927 63.100 -0.292 0.000 0.789 32 P CB 0.478 32.109 31.700 -0.116 0.000 0.951 33 P HA -0.131 nan 4.420 nan 0.000 0.236 33 P C 0.432 177.781 177.300 0.082 0.000 1.172 33 P CA 1.100 63.962 63.100 -0.396 0.000 0.759 33 P CB -0.346 30.575 31.700 -1.298 0.000 0.843 34 H N 1.026 120.088 119.070 -0.014 0.000 2.767 34 H HA 0.541 5.102 4.556 0.008 0.000 0.316 34 H C -0.352 175.016 175.328 0.066 0.000 1.059 34 H CA -0.519 55.520 56.048 -0.014 0.000 1.461 34 H CB -0.256 29.462 29.762 -0.073 0.000 1.475 34 H HN 0.009 nan 8.280 nan 0.000 0.531 35 I N 3.358 123.838 120.570 -0.149 0.000 2.882 35 I HA 0.238 4.413 4.170 0.008 0.000 0.298 35 I C -1.573 174.412 176.117 -0.219 0.000 1.462 35 I CA -0.613 60.524 61.300 -0.271 0.000 1.000 35 I CB 1.925 39.730 38.000 -0.326 0.000 1.340 35 I HN 0.672 nan 8.210 nan 0.000 0.462 36 E N 6.476 126.545 120.200 -0.218 0.000 2.199 36 E HA 0.615 4.969 4.350 0.008 0.000 0.265 36 E C -1.674 174.849 176.600 -0.127 0.000 0.882 36 E CA -0.655 55.668 56.400 -0.127 0.000 0.759 36 E CB 1.816 31.454 29.700 -0.104 0.000 1.148 36 E HN 0.460 nan 8.360 nan 0.000 0.412 37 I N 3.427 123.937 120.570 -0.100 0.000 2.465 37 I HA 0.310 4.485 4.170 0.008 0.000 0.291 37 I C -0.527 175.545 176.117 -0.075 0.000 1.014 37 I CA -0.682 60.560 61.300 -0.097 0.000 1.093 37 I CB 1.957 39.900 38.000 -0.094 0.000 1.267 37 I HN 0.414 nan 8.210 nan 0.000 0.431 38 Q N 6.346 126.102 119.800 -0.074 0.000 2.372 38 Q HA 0.635 4.980 4.340 0.008 0.000 0.273 38 Q C -1.297 174.661 176.000 -0.071 0.000 1.078 38 Q CA -0.820 54.943 55.803 -0.066 0.000 0.806 38 Q CB 3.488 32.191 28.738 -0.059 0.000 1.332 38 Q HN 0.539 nan 8.270 nan 0.000 0.435 39 M N 3.188 122.749 119.600 -0.065 0.000 2.268 39 M HA 0.526 5.011 4.480 0.008 0.000 0.344 39 M C -1.008 175.269 176.300 -0.037 0.000 1.106 39 M CA -0.541 54.722 55.300 -0.062 0.000 1.010 39 M CB 1.134 33.687 32.600 -0.079 0.000 1.649 39 M HN 0.408 nan 8.290 nan 0.000 0.443 40 L N 2.314 123.515 121.223 -0.037 0.000 2.333 40 L HA 0.658 5.002 4.340 0.008 0.000 0.269 40 L C -0.401 176.436 176.870 -0.054 0.000 1.010 40 L CA -0.840 53.972 54.840 -0.047 0.000 0.818 40 L CB 1.998 44.003 42.059 -0.090 0.000 1.306 40 L HN 0.616 nan 8.230 nan 0.000 0.430 41 K N 2.076 122.402 120.400 -0.123 0.000 2.535 41 K HA 0.301 4.626 4.320 0.008 0.000 0.253 41 K C -0.626 175.834 176.600 -0.234 0.000 0.953 41 K CA -0.491 55.579 56.287 -0.362 0.000 0.863 41 K CB 0.727 33.106 32.500 -0.202 0.000 1.111 41 K HN 0.660 nan 8.250 nan 0.000 0.431 42 N N 3.236 121.794 118.700 -0.237 0.000 2.725 42 N HA -0.211 4.534 4.740 0.008 0.000 0.251 42 N C 0.512 175.999 175.510 -0.038 0.000 1.031 42 N CA 1.552 54.548 53.050 -0.089 0.000 0.720 42 N CB -1.165 37.277 38.487 -0.076 0.000 0.930 42 N HN 1.131 nan 8.380 nan 0.000 0.543 43 G N -1.389 107.391 108.800 -0.033 0.000 2.184 43 G HA2 -0.362 3.602 3.960 0.008 0.000 0.264 43 G HA3 -0.362 3.602 3.960 0.008 0.000 0.264 43 G C 0.038 174.920 174.900 -0.030 0.000 0.975 43 G CA 1.062 46.151 45.100 -0.018 0.000 0.642 43 G HN 0.544 nan 8.290 nan 0.000 0.536 44 K N 0.459 120.835 120.400 -0.040 0.000 2.207 44 K HA 0.451 4.776 4.320 0.008 0.000 0.255 44 K C 0.294 176.877 176.600 -0.029 0.000 0.941 44 K CA -0.893 55.377 56.287 -0.029 0.000 0.825 44 K CB 1.577 34.065 32.500 -0.020 0.000 1.119 44 K HN 0.085 nan 8.250 nan 0.000 0.430 45 K N 2.211 122.597 120.400 -0.023 0.000 2.511 45 K HA 0.031 4.355 4.320 0.008 0.000 0.280 45 K C -0.074 176.520 176.600 -0.010 0.000 1.008 45 K CA 0.442 56.716 56.287 -0.022 0.000 1.050 45 K CB 0.250 32.738 32.500 -0.021 0.000 0.889 45 K HN 0.417 nan 8.250 nan 0.000 0.484 46 I N 6.635 127.201 120.570 -0.007 0.000 2.315 46 I HA 0.068 4.242 4.170 0.008 0.000 0.291 46 I C -0.778 175.334 176.117 -0.008 0.000 1.006 46 I CA -1.905 59.400 61.300 0.008 0.000 1.265 46 I CB 1.193 39.208 38.000 0.025 0.000 1.387 46 I HN 0.617 nan 8.210 nan 0.000 0.475 47 P HA -0.222 nan 4.420 nan 0.000 0.202 47 P C 0.359 177.645 177.300 -0.023 0.000 1.121 47 P CA 1.079 64.173 63.100 -0.011 0.000 0.939 47 P CB 0.147 31.846 31.700 -0.002 0.000 0.761 48 K N 0.533 120.920 120.400 -0.022 0.000 2.402 48 K HA 0.275 4.599 4.320 0.008 0.000 0.285 48 K C -1.120 175.440 176.600 -0.067 0.000 1.054 48 K CA -0.060 56.204 56.287 -0.039 0.000 1.001 48 K CB 0.028 32.512 32.500 -0.026 0.000 0.946 48 K HN -0.090 nan 8.250 nan 0.000 0.473 49 V N 5.587 125.444 119.914 -0.095 0.000 2.488 49 V HA 0.126 4.250 4.120 0.008 0.000 0.293 49 V C -0.709 175.266 176.094 -0.199 0.000 1.027 49 V CA -0.977 61.236 62.300 -0.145 0.000 0.862 49 V CB 1.570 33.328 31.823 -0.108 0.000 1.008 49 V HN 0.767 nan 8.190 nan 0.000 0.428 50 E N 3.937 123.915 120.200 -0.370 0.000 2.354 50 E HA 0.441 4.796 4.350 0.008 0.000 0.269 50 E C -0.573 175.835 176.600 -0.320 0.000 1.036 50 E CA -0.426 55.718 56.400 -0.426 0.000 0.876 50 E CB 1.652 30.869 29.700 -0.805 0.000 1.009 50 E HN 0.475 nan 8.360 nan 0.000 0.416 51 M N 1.735 121.254 119.600 -0.135 0.000 2.197 51 M HA 0.131 4.616 4.480 0.008 0.000 0.301 51 M C -0.367 175.954 176.300 0.035 0.000 0.987 51 M CA -0.384 54.897 55.300 -0.031 0.000 0.921 51 M CB 1.580 34.168 32.600 -0.020 0.000 1.569 51 M HN 0.485 nan 8.290 nan 0.000 0.431 52 S N 2.015 117.774 115.700 0.099 0.000 2.596 52 S HA 0.312 4.787 4.470 0.008 0.000 0.260 52 S C -0.349 174.298 174.600 0.078 0.000 1.336 52 S CA -0.648 57.622 58.200 0.117 0.000 0.993 52 S CB 0.345 63.649 63.200 0.173 0.000 0.923 52 S HN 0.656 nan 8.310 nan 0.000 0.567 53 D N 1.359 121.796 120.400 0.062 0.000 2.383 53 D HA 0.114 4.759 4.640 0.008 0.000 0.252 53 D C 0.168 176.471 176.300 0.006 0.000 1.166 53 D CA 0.242 54.261 54.000 0.032 0.000 0.879 53 D CB 0.509 41.325 40.800 0.026 0.000 1.164 53 D HN 0.568 nan 8.370 nan 0.000 0.462 54 M N 1.802 121.402 119.600 0.000 0.000 2.245 54 M HA 0.049 4.534 4.480 0.008 0.000 0.344 54 M C 0.316 176.561 176.300 -0.092 0.000 1.170 54 M CA 0.767 56.045 55.300 -0.037 0.000 1.135 54 M CB 0.611 33.215 32.600 0.007 0.000 1.574 54 M HN 0.315 nan 8.290 nan 0.000 0.452 55 S N 2.652 118.170 115.700 -0.303 0.000 2.819 55 S HA 0.858 5.332 4.470 0.008 0.000 0.299 55 S C -1.654 172.797 174.600 -0.248 0.000 1.192 55 S CA -0.777 57.239 58.200 -0.307 0.000 0.847 55 S CB 1.230 64.141 63.200 -0.482 0.000 1.224 55 S HN 0.614 nan 8.310 nan 0.000 0.537 56 F N 0.605 120.461 119.950 -0.157 0.000 2.613 56 F HA 0.859 5.391 4.527 0.008 0.000 0.314 56 F C -0.044 175.867 175.800 0.186 0.000 1.075 56 F CA -0.740 57.202 58.000 -0.096 0.000 0.945 56 F CB 0.989 39.747 39.000 -0.402 0.000 1.310 56 F HN 0.569 nan 8.300 nan 0.000 0.467 57 S N 1.004 116.926 115.700 0.370 0.000 2.647 57 S HA 0.330 4.804 4.470 0.008 0.000 0.284 57 S C 1.135 175.734 174.600 -0.001 0.000 1.134 57 S CA -0.187 58.097 58.200 0.139 0.000 1.027 57 S CB 1.031 64.246 63.200 0.025 0.000 1.180 57 S HN 0.993 nan 8.310 nan 0.000 0.521 58 K N 0.923 121.244 120.400 -0.132 0.000 2.034 58 K HA -0.237 4.088 4.320 0.008 0.000 0.214 58 K C 0.946 177.275 176.600 -0.451 0.000 1.051 58 K CA 2.243 58.369 56.287 -0.269 0.000 0.931 58 K CB -1.210 31.178 32.500 -0.186 0.000 0.715 58 K HN 0.767 nan 8.250 nan 0.000 0.446 59 D N -1.057 119.178 120.400 -0.274 0.000 2.323 59 D HA -0.124 4.520 4.640 0.008 0.000 0.239 59 D C -0.030 176.196 176.300 -0.123 0.000 1.129 59 D CA 0.104 53.965 54.000 -0.231 0.000 0.865 59 D CB -0.678 40.075 40.800 -0.079 0.000 0.913 59 D HN 0.660 nan 8.370 nan 0.000 0.517 60 W N -0.050 121.206 121.300 -0.074 0.000 1.281 60 W HA -0.320 4.344 4.660 0.008 0.000 0.233 60 W C 0.721 176.974 176.519 -0.442 0.000 0.961 60 W CA 0.584 57.751 57.345 -0.297 0.000 0.387 60 W CB -2.169 27.085 29.460 -0.344 0.000 1.962 60 W HN 0.214 nan 8.180 nan 0.000 1.278 61 S N 1.248 116.911 115.700 -0.062 0.000 2.568 61 S HA 0.418 4.893 4.470 0.008 0.000 0.282 61 S C -0.149 174.286 174.600 -0.275 0.000 1.338 61 S CA -0.396 57.721 58.200 -0.139 0.000 1.045 61 S CB 0.564 63.749 63.200 -0.024 0.000 0.873 61 S HN 0.080 nan 8.310 nan 0.000 0.516 62 F N 1.717 121.488 119.950 -0.299 0.000 2.370 62 F HA 0.603 5.134 4.527 0.008 0.000 0.319 62 F C 0.293 175.668 175.800 -0.708 0.000 1.129 62 F CA -0.492 57.166 58.000 -0.569 0.000 1.109 62 F CB 0.744 39.212 39.000 -0.888 0.000 1.262 62 F HN 0.791 nan 8.300 nan 0.000 0.534 63 Y N 0.209 120.424 120.300 -0.141 0.000 2.592 63 Y HA 0.777 5.332 4.550 0.007 0.000 0.334 63 Y C -1.727 174.326 175.900 0.256 0.000 1.136 63 Y CA -1.871 56.281 58.100 0.086 0.000 1.042 63 Y CB 1.284 39.727 38.460 -0.027 0.000 1.325 63 Y HN 0.669 nan 8.280 nan 0.000 0.457 64 I N 2.868 123.699 120.570 0.434 0.000 2.908 64 I HA 0.544 4.719 4.170 0.008 0.000 0.300 64 I C -2.299 174.040 176.117 0.369 0.000 1.385 64 I CA -1.183 60.313 61.300 0.326 0.000 1.004 64 I CB 2.211 40.363 38.000 0.254 0.000 1.309 64 I HN 0.827 nan 8.210 nan 0.000 0.449 65 L N 6.660 128.095 121.223 0.354 0.000 2.305 65 L HA 0.862 5.206 4.340 0.008 0.000 0.284 65 L C -0.617 176.378 176.870 0.207 0.000 1.013 65 L CA -0.061 54.986 54.840 0.345 0.000 0.819 65 L CB 1.183 43.444 42.059 0.337 0.000 1.227 65 L HN 0.639 nan 8.230 nan 0.000 0.417 66 A N 5.121 128.022 122.820 0.135 0.000 2.337 66 A HA 0.821 5.146 4.320 0.008 0.000 0.329 66 A C -1.032 176.567 177.584 0.024 0.000 1.146 66 A CA -0.377 51.676 52.037 0.028 0.000 0.800 66 A CB 0.587 19.576 19.000 -0.017 0.000 1.220 66 A HN 0.947 nan 8.150 nan 0.000 0.472 67 H N -0.352 118.665 119.070 -0.089 0.000 3.042 67 H HA 0.782 5.342 4.556 0.007 0.000 0.346 67 H C -1.356 173.895 175.328 -0.129 0.000 1.294 67 H CA -0.114 55.842 56.048 -0.153 0.000 1.141 67 H CB 1.433 31.101 29.762 -0.157 0.000 1.872 67 H HN 0.779 nan 8.280 nan 0.000 0.541 68 T N -0.636 113.889 114.554 -0.049 0.000 2.883 68 T HA 0.347 4.701 4.350 0.008 0.000 0.301 68 T C -0.544 174.179 174.700 0.037 0.000 1.158 68 T CA -1.055 61.017 62.100 -0.048 0.000 1.007 68 T CB 2.488 71.302 68.868 -0.090 0.000 1.186 68 T HN 0.642 nan 8.240 nan 0.000 0.499 69 E N 1.006 121.256 120.200 0.082 0.000 2.354 69 E HA 0.542 4.897 4.350 0.008 0.000 0.269 69 E C -0.787 175.924 176.600 0.185 0.000 1.036 69 E CA -0.510 55.968 56.400 0.130 0.000 0.876 69 E CB 0.579 30.329 29.700 0.083 0.000 1.009 69 E HN 0.589 nan 8.360 nan 0.000 0.416 70 F N -1.393 118.458 119.950 -0.164 0.000 2.693 70 F HA 0.478 5.011 4.527 0.010 0.000 0.309 70 F C -1.236 174.454 175.800 -0.185 0.000 1.129 70 F CA -1.236 56.633 58.000 -0.218 0.000 0.948 70 F CB 1.256 39.943 39.000 -0.521 0.000 1.315 70 F HN 0.075 nan 8.300 nan 0.000 0.447 71 T N 3.405 117.741 114.554 -0.364 0.000 2.934 71 T HA 0.490 4.845 4.350 0.008 0.000 0.328 71 T C -2.871 171.650 174.700 -0.299 0.000 1.068 71 T CA -1.143 60.714 62.100 -0.405 0.000 1.018 71 T CB 1.200 69.984 68.868 -0.139 0.000 1.009 71 T HN 0.356 nan 8.240 nan 0.000 0.471 72 P HA 0.252 nan 4.420 nan 0.000 0.268 72 P C 0.016 177.394 177.300 0.129 0.000 1.205 72 P CA -0.135 62.966 63.100 0.000 0.000 0.771 72 P CB 0.519 32.275 31.700 0.093 0.000 0.858 73 T N -2.294 112.417 114.554 0.261 0.000 2.887 73 T HA 0.320 4.674 4.350 0.008 0.000 0.292 73 T C 0.904 175.716 174.700 0.186 0.000 1.087 73 T CA -0.672 61.532 62.100 0.174 0.000 1.009 73 T CB 1.559 70.520 68.868 0.154 0.000 1.203 73 T HN 0.352 nan 8.240 nan 0.000 0.518 74 E N -0.165 120.106 120.200 0.118 0.000 2.204 74 E HA -0.075 4.280 4.350 0.008 0.000 0.194 74 E C 1.293 177.951 176.600 0.095 0.000 0.989 74 E CA 1.275 57.730 56.400 0.093 0.000 0.824 74 E CB -0.094 29.640 29.700 0.056 0.000 0.756 74 E HN 0.747 nan 8.360 nan 0.000 0.477 75 T N 0.400 115.016 114.554 0.104 0.000 3.034 75 T HA 0.024 4.379 4.350 0.008 0.000 0.248 75 T C -0.047 174.716 174.700 0.106 0.000 1.040 75 T CA -0.128 62.024 62.100 0.086 0.000 1.107 75 T CB 0.137 69.040 68.868 0.060 0.000 0.932 75 T HN 0.064 nan 8.240 nan 0.000 0.474 76 D N 2.667 123.159 120.400 0.152 0.000 2.455 76 D HA 0.175 4.820 4.640 0.008 0.000 0.241 76 D C -0.013 176.370 176.300 0.137 0.000 1.138 76 D CA 0.675 54.740 54.000 0.108 0.000 0.877 76 D CB 0.915 41.806 40.800 0.151 0.000 1.187 76 D HN 0.064 nan 8.370 nan 0.000 0.451 77 T N 1.962 116.499 114.554 -0.029 0.000 2.907 77 T HA 0.416 4.771 4.350 0.008 0.000 0.284 77 T C -0.605 173.987 174.700 -0.180 0.000 1.004 77 T CA -0.301 61.852 62.100 0.089 0.000 1.063 77 T CB 0.481 69.444 68.868 0.158 0.000 0.992 77 T HN 0.147 nan 8.240 nan 0.000 0.483 78 Y N 0.580 121.094 120.300 0.357 0.000 2.421 78 Y HA 0.626 5.179 4.550 0.005 0.000 0.339 78 Y C 0.099 176.070 175.900 0.118 0.000 0.996 78 Y CA -0.851 57.370 58.100 0.201 0.000 1.046 78 Y CB 1.940 40.496 38.460 0.160 0.000 1.226 78 Y HN 0.837 nan 8.280 nan 0.000 0.445 79 A N 1.139 123.988 122.820 0.048 0.000 2.564 79 A HA 0.807 5.132 4.320 0.008 0.000 0.288 79 A C -1.764 175.756 177.584 -0.107 0.000 1.164 79 A CA -0.757 51.188 52.037 -0.153 0.000 0.712 79 A CB 1.473 20.125 19.000 -0.581 0.000 1.303 79 A HN 0.800 nan 8.150 nan 0.000 0.418 80 c N 0.380 118.906 118.600 -0.124 0.000 2.431 80 c HA 0.814 5.389 4.570 0.008 0.000 0.321 80 c C -0.232 173.795 174.090 -0.105 0.000 1.202 80 c CA -0.484 55.790 56.329 -0.091 0.000 1.398 80 c CB 0.539 43.018 42.510 -0.051 0.000 2.047 80 c HN 0.925 nan 8.230 nan 0.000 0.465 81 R N 4.554 124.996 120.500 -0.098 0.000 2.387 81 R HA 0.798 5.143 4.340 0.008 0.000 0.314 81 R C -1.684 174.566 176.300 -0.083 0.000 0.958 81 R CA -0.315 55.731 56.100 -0.089 0.000 0.846 81 R CB 1.348 31.598 30.300 -0.084 0.000 1.147 81 R HN 0.624 nan 8.270 nan 0.000 0.447 82 V N 4.745 124.611 119.914 -0.080 0.000 2.487 82 V HA 0.386 4.510 4.120 0.008 0.000 0.298 82 V C -0.469 175.574 176.094 -0.085 0.000 1.028 82 V CA -0.797 61.441 62.300 -0.103 0.000 0.860 82 V CB 1.792 33.538 31.823 -0.128 0.000 0.991 82 V HN 0.701 nan 8.190 nan 0.000 0.427 83 K N 4.028 124.368 120.400 -0.099 0.000 2.274 83 K HA 0.563 4.888 4.320 0.008 0.000 0.262 83 K C -1.283 175.270 176.600 -0.079 0.000 0.961 83 K CA -0.577 55.660 56.287 -0.082 0.000 0.833 83 K CB 0.993 33.436 32.500 -0.096 0.000 1.102 83 K HN 0.920 nan 8.250 nan 0.000 0.436 84 H N 2.623 121.597 119.070 -0.161 0.000 3.079 84 H HA 0.065 4.625 4.556 0.008 0.000 0.356 84 H C -0.391 174.891 175.328 -0.076 0.000 1.221 84 H CA -0.420 55.532 56.048 -0.160 0.000 1.185 84 H CB 1.957 31.625 29.762 -0.156 0.000 1.882 84 H HN 0.679 nan 8.280 nan 0.000 0.543 85 D N 1.660 121.738 120.400 -0.537 0.000 2.190 85 D HA -0.186 4.459 4.640 0.008 0.000 0.200 85 D C 2.004 178.278 176.300 -0.044 0.000 0.992 85 D CA 2.046 55.893 54.000 -0.254 0.000 0.854 85 D CB -0.062 40.579 40.800 -0.265 0.000 0.936 85 D HN 0.588 nan 8.370 nan 0.000 0.462 86 S N -0.522 115.264 115.700 0.144 0.000 2.400 86 S HA -0.136 4.339 4.470 0.008 0.000 0.232 86 S C 1.066 175.751 174.600 0.142 0.000 1.025 86 S CA 0.567 58.908 58.200 0.235 0.000 0.993 86 S CB -0.234 63.198 63.200 0.386 0.000 0.808 86 S HN 0.166 nan 8.310 nan 0.000 0.478 87 M N 0.803 120.480 119.600 0.128 0.000 2.300 87 M HA 0.564 5.048 4.480 0.008 0.000 0.348 87 M C 1.208 177.528 176.300 0.034 0.000 1.151 87 M CA -0.167 55.175 55.300 0.070 0.000 1.046 87 M CB 1.783 34.420 32.600 0.062 0.000 1.647 87 M HN 0.196 nan 8.290 nan 0.000 0.451 88 A N 2.843 125.679 122.820 0.027 0.000 1.969 88 A HA -0.013 4.311 4.320 0.008 0.000 0.218 88 A C 0.574 178.163 177.584 0.008 0.000 1.169 88 A CA 1.175 53.221 52.037 0.015 0.000 0.635 88 A CB -0.057 18.953 19.000 0.017 0.000 0.810 88 A HN 0.851 nan 8.150 nan 0.000 0.445 89 E N -0.841 119.366 120.200 0.011 0.000 2.359 89 E HA 0.465 4.820 4.350 0.008 0.000 0.266 89 E C -2.943 173.658 176.600 0.002 0.000 0.920 89 E CA -2.695 53.708 56.400 0.005 0.000 0.788 89 E CB 0.619 30.325 29.700 0.010 0.000 1.279 89 E HN -0.037 nan 8.360 nan 0.000 0.438 90 P HA 0.083 nan 4.420 nan 0.000 0.271 90 P C -0.970 176.324 177.300 -0.010 0.000 1.216 90 P CA -0.242 62.848 63.100 -0.017 0.000 0.776 90 P CB 0.461 32.146 31.700 -0.025 0.000 0.881 91 K N 1.695 122.085 120.400 -0.017 0.000 2.253 91 K HA 0.387 4.712 4.320 0.008 0.000 0.277 91 K C -0.843 175.742 176.600 -0.024 0.000 1.053 91 K CA -0.061 56.221 56.287 -0.008 0.000 0.892 91 K CB 0.165 32.660 32.500 -0.008 0.000 1.102 91 K HN 0.285 nan 8.250 nan 0.000 0.469 92 T N 3.992 118.536 114.554 -0.015 0.000 2.788 92 T HA 0.349 4.703 4.350 0.008 0.000 0.296 92 T C -1.052 173.625 174.700 -0.039 0.000 1.009 92 T CA -0.631 61.428 62.100 -0.068 0.000 0.949 92 T CB 0.911 69.720 68.868 -0.097 0.000 0.946 92 T HN 0.265 nan 8.240 nan 0.000 0.453 93 V N 4.746 124.626 119.914 -0.057 0.000 2.417 93 V HA 0.412 4.536 4.120 0.008 0.000 0.291 93 V C -0.735 175.355 176.094 -0.007 0.000 1.024 93 V CA -0.998 61.328 62.300 0.044 0.000 0.861 93 V CB 0.753 32.622 31.823 0.077 0.000 0.985 93 V HN 0.749 nan 8.190 nan 0.000 0.436 94 Y N 2.349 122.713 120.300 0.106 0.000 2.301 94 Y HA 0.289 4.843 4.550 0.006 0.000 0.328 94 Y C 0.125 176.160 175.900 0.225 0.000 1.242 94 Y CA -0.287 57.903 58.100 0.150 0.000 1.323 94 Y CB 0.684 39.208 38.460 0.107 0.000 1.266 94 Y HN 0.770 nan 8.280 nan 0.000 0.527 95 W N 4.662 126.090 121.300 0.214 0.000 2.303 95 W HA 0.223 4.885 4.660 0.003 0.000 0.318 95 W C -0.809 175.832 176.519 0.204 0.000 1.362 95 W CA -0.805 56.642 57.345 0.171 0.000 1.234 95 W CB 0.416 29.964 29.460 0.146 0.000 1.248 95 W HN 0.403 nan 8.180 nan 0.000 0.546 96 D N 5.777 126.072 120.400 -0.174 0.000 2.462 96 D HA 0.208 4.852 4.640 0.008 0.000 0.245 96 D C 1.082 177.034 176.300 -0.581 0.000 1.122 96 D CA -0.411 53.387 54.000 -0.337 0.000 0.864 96 D CB 0.983 41.734 40.800 -0.083 0.000 1.098 96 D HN 0.614 nan 8.370 nan 0.000 0.541 97 R N 2.034 121.966 120.500 -0.945 0.000 2.154 97 R HA -0.150 4.195 4.340 0.008 0.000 0.248 97 R C 0.658 176.853 176.300 -0.175 0.000 1.155 97 R CA 1.572 57.295 56.100 -0.628 0.000 0.979 97 R CB 0.159 30.150 30.300 -0.515 0.000 0.869 97 R HN 0.462 nan 8.270 nan 0.000 0.452 98 D N 0.165 120.471 120.400 -0.157 0.000 2.323 98 D HA 0.045 4.690 4.640 0.008 0.000 0.218 98 D C 1.134 177.421 176.300 -0.021 0.000 0.973 98 D CA 0.734 54.700 54.000 -0.057 0.000 0.890 98 D CB 0.095 40.861 40.800 -0.058 0.000 1.011 98 D HN 0.173 nan 8.370 nan 0.000 0.499 99 M N 0.000 119.581 119.600 -0.032 0.000 2.572 99 M HA 0.000 4.485 4.480 0.008 0.000 0.227 99 M CA 0.000 55.312 55.300 0.019 0.000 0.988 99 M CB 0.000 32.647 32.600 0.079 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411