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 1wd6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATLLQLHFAF NGPFGDAXAE QLKPLAESIN QEPGFLWKVW TESEKNHEAG DATA SEQUENCE GIYLFTDEKS ALAYLEKHTA RLKNLGVEEV VAKVFDVNEP LSQINQA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.055 52.037 0.031 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 T N 1.387 115.973 114.554 0.053 0.000 2.902 3 T HA 0.633 4.983 4.350 0.000 0.000 0.283 3 T C -0.496 174.249 174.700 0.075 0.000 1.009 3 T CA -0.194 61.947 62.100 0.069 0.000 1.051 3 T CB 1.100 70.001 68.868 0.055 0.000 0.999 3 T HN 0.924 nan 8.240 nan 0.000 0.474 4 L N 3.777 125.059 121.223 0.097 0.000 2.349 4 L HA 0.678 5.018 4.340 0.000 0.000 0.278 4 L C -1.368 175.574 176.870 0.121 0.000 0.996 4 L CA -1.025 53.871 54.840 0.094 0.000 0.825 4 L CB 1.148 43.283 42.059 0.126 0.000 1.243 4 L HN 0.461 nan 8.230 nan 0.000 0.412 5 L N 5.115 126.427 121.223 0.149 0.000 2.257 5 L HA 0.440 4.781 4.340 0.000 0.000 0.290 5 L C -0.483 176.502 176.870 0.192 0.000 1.044 5 L CA 0.346 55.263 54.840 0.129 0.000 0.810 5 L CB 1.286 43.428 42.059 0.139 0.000 1.193 5 L HN 0.772 nan 8.230 nan 0.000 0.425 6 Q N 6.276 126.162 119.800 0.143 0.000 2.368 6 Q HA 0.641 4.981 4.340 0.000 0.000 0.263 6 Q C -1.819 174.292 176.000 0.184 0.000 1.009 6 Q CA -0.797 55.120 55.803 0.190 0.000 0.818 6 Q CB 1.346 30.223 28.738 0.233 0.000 1.239 6 Q HN 0.754 nan 8.270 nan 0.000 0.464 7 L N 1.566 122.928 121.223 0.232 0.000 2.469 7 L HA 0.740 5.080 4.340 0.000 0.000 0.256 7 L C -1.501 175.515 176.870 0.243 0.000 1.006 7 L CA -0.630 54.358 54.840 0.247 0.000 0.832 7 L CB 2.332 44.525 42.059 0.223 0.000 1.421 7 L HN 0.771 nan 8.230 nan 0.000 0.410 8 H N -0.025 119.043 119.070 -0.003 0.000 2.967 8 H HA 0.780 5.336 4.556 0.000 0.000 0.318 8 H C -1.858 173.392 175.328 -0.130 0.000 1.375 8 H CA -0.564 55.316 56.048 -0.281 0.000 1.132 8 H CB 1.387 31.043 29.762 -0.176 0.000 1.848 8 H HN 0.932 nan 8.280 nan 0.000 0.524 9 F N -1.334 118.599 119.950 -0.028 0.000 2.817 9 F HA 0.784 5.311 4.527 0.001 0.000 0.317 9 F C -0.757 175.120 175.800 0.128 0.000 1.168 9 F CA -0.989 56.973 58.000 -0.064 0.000 0.911 9 F CB 0.447 39.425 39.000 -0.038 0.000 1.337 9 F HN 0.817 nan 8.300 nan 0.000 0.464 10 A N 0.749 123.832 122.820 0.438 0.000 2.425 10 A HA 0.627 4.947 4.320 0.000 0.000 0.242 10 A C -1.357 176.624 177.584 0.661 0.000 1.077 10 A CA 0.168 52.452 52.037 0.411 0.000 0.781 10 A CB 0.078 19.236 19.000 0.263 0.000 1.020 10 A HN 1.060 nan 8.150 nan 0.000 0.494 11 F N 0.769 120.935 119.950 0.360 0.000 2.652 11 F HA 0.331 4.858 4.527 0.000 0.000 0.320 11 F C 0.057 176.063 175.800 0.342 0.000 1.115 11 F CA -0.902 57.304 58.000 0.344 0.000 1.053 11 F CB 1.439 40.697 39.000 0.430 0.000 1.297 11 F HN 0.598 nan 8.300 nan 0.000 0.471 12 N N 2.239 120.659 118.700 -0.466 0.000 2.460 12 N HA 0.143 4.883 4.740 0.000 0.000 0.193 12 N C 1.021 176.106 175.510 -0.709 0.000 1.080 12 N CA 0.570 53.452 53.050 -0.281 0.000 0.869 12 N CB 0.204 38.558 38.487 -0.223 0.000 1.201 12 N HN 0.754 nan 8.380 nan 0.000 0.457 13 G N 2.965 110.877 108.800 -1.479 0.000 3.269 13 G HA2 -0.067 3.893 3.960 0.000 0.000 0.267 13 G HA3 -0.067 3.893 3.960 0.000 0.000 0.267 13 G C -2.322 172.141 174.900 -0.728 0.000 1.280 13 G CA -0.334 44.088 45.100 -1.131 0.000 0.962 13 G HN 0.073 nan 8.290 nan 0.000 0.648 14 P HA 0.217 nan 4.420 nan 0.000 0.267 14 P C -0.530 176.612 177.300 -0.263 0.000 1.201 14 P CA 0.398 63.403 63.100 -0.158 0.000 0.775 14 P CB 0.296 31.989 31.700 -0.010 0.000 0.854 15 F N -0.472 119.570 119.950 0.153 0.000 2.740 15 F HA 0.592 5.120 4.527 0.001 0.000 0.357 15 F C 1.665 177.519 175.800 0.089 0.000 1.141 15 F CA 0.141 58.232 58.000 0.153 0.000 1.044 15 F CB 0.696 39.774 39.000 0.129 0.000 1.430 15 F HN 0.590 nan 8.300 nan 0.000 0.518 16 G N 1.062 110.049 108.800 0.313 0.000 2.627 16 G HA2 -0.339 3.621 3.960 0.000 0.000 0.312 16 G HA3 -0.339 3.621 3.960 0.000 0.000 0.312 16 G C 0.581 175.536 174.900 0.091 0.000 1.299 16 G CA 0.826 46.020 45.100 0.157 0.000 0.989 16 G HN 0.639 nan 8.290 nan 0.000 0.547 17 D N 1.361 121.796 120.400 0.059 0.000 2.178 17 D HA 0.225 4.866 4.640 0.000 0.000 0.202 17 D C 2.049 178.360 176.300 0.020 0.000 0.974 17 D CA 1.288 55.301 54.000 0.023 0.000 0.841 17 D CB -0.695 40.115 40.800 0.017 0.000 0.953 17 D HN 0.853 nan 8.370 nan 0.000 0.478 21 E N 0.028 120.191 120.200 -0.062 0.000 2.015 21 E HA -0.263 4.087 4.350 0.000 0.000 0.191 21 E C 1.979 178.557 176.600 -0.037 0.000 0.991 21 E CA 1.721 58.096 56.400 -0.042 0.000 0.802 21 E CB -0.116 29.573 29.700 -0.018 0.000 0.759 21 E HN 0.450 nan 8.360 nan 0.000 0.447 22 Q N 0.756 120.543 119.800 -0.021 0.000 2.045 22 Q HA -0.129 4.212 4.340 0.000 0.000 0.206 22 Q C 2.021 178.020 176.000 -0.002 0.000 0.991 22 Q CA 1.877 57.680 55.803 -0.000 0.000 0.851 22 Q CB -0.243 28.508 28.738 0.022 0.000 0.911 22 Q HN 0.405 nan 8.270 nan 0.000 0.418 23 L N 0.344 121.546 121.223 -0.035 0.000 2.591 23 L HA 0.103 4.443 4.340 0.000 0.000 0.228 23 L C 2.074 178.880 176.870 -0.106 0.000 1.133 23 L CA 0.136 54.953 54.840 -0.038 0.000 0.880 23 L CB -0.366 41.661 42.059 -0.053 0.000 1.033 23 L HN 0.239 nan 8.230 nan 0.000 0.450 24 K N 1.525 121.855 120.400 -0.118 0.000 2.089 24 K HA -0.195 4.125 4.320 0.000 0.000 0.210 24 K C -0.567 176.011 176.600 -0.036 0.000 1.048 24 K CA 1.658 57.879 56.287 -0.111 0.000 0.926 24 K CB -0.624 31.829 32.500 -0.079 0.000 0.714 24 K HN 0.184 nan 8.250 nan 0.000 0.448 25 P HA -0.173 nan 4.420 nan 0.000 0.214 25 P C 1.441 178.780 177.300 0.066 0.000 1.163 25 P CA 1.074 64.192 63.100 0.031 0.000 0.883 25 P CB -0.008 31.713 31.700 0.035 0.000 0.788 26 L N -1.061 120.224 121.223 0.103 0.000 2.081 26 L HA -0.258 4.082 4.340 0.000 0.000 0.212 26 L C 2.239 179.254 176.870 0.243 0.000 1.080 26 L CA 1.784 56.738 54.840 0.190 0.000 0.754 26 L CB -0.813 41.416 42.059 0.282 0.000 0.893 26 L HN -0.055 nan 8.230 nan 0.000 0.433 27 A N 0.268 123.225 122.820 0.228 0.000 1.877 27 A HA -0.242 4.079 4.320 0.000 0.000 0.216 27 A C 2.008 179.677 177.584 0.141 0.000 1.186 27 A CA 1.771 53.983 52.037 0.292 0.000 0.620 27 A CB -0.578 18.464 19.000 0.069 0.000 0.822 27 A HN 0.689 nan 8.150 nan 0.000 0.443 28 E N 0.461 120.709 120.200 0.079 0.000 2.418 28 E HA -0.089 4.261 4.350 0.000 0.000 0.197 28 E C 1.725 178.349 176.600 0.039 0.000 1.026 28 E CA 1.121 57.554 56.400 0.054 0.000 0.862 28 E CB -0.333 29.392 29.700 0.040 0.000 0.799 28 E HN 0.669 nan 8.360 nan 0.000 0.518 29 S N 0.649 116.378 115.700 0.048 0.000 2.496 29 S HA 0.058 4.528 4.470 0.000 0.000 0.224 29 S C 1.901 176.500 174.600 -0.002 0.000 0.996 29 S CA -0.057 58.167 58.200 0.040 0.000 0.927 29 S CB -0.335 62.904 63.200 0.065 0.000 0.774 29 S HN 0.244 nan 8.310 nan 0.000 0.524 30 I N 1.945 122.476 120.570 -0.064 0.000 2.584 30 I HA -0.023 4.147 4.170 0.000 0.000 0.255 30 I C 1.770 177.578 176.117 -0.515 0.000 1.145 30 I CA 0.740 61.854 61.300 -0.309 0.000 1.462 30 I CB -0.495 37.255 38.000 -0.415 0.000 1.102 30 I HN 0.285 nan 8.210 nan 0.000 0.433 31 N N 0.605 119.173 118.700 -0.220 0.000 2.519 31 N HA -0.169 4.571 4.740 0.000 0.000 0.186 31 N C 1.444 177.000 175.510 0.077 0.000 1.062 31 N CA 0.699 53.769 53.050 0.032 0.000 0.910 31 N CB 0.072 38.636 38.487 0.129 0.000 0.958 31 N HN 0.311 nan 8.380 nan 0.000 0.445 32 Q N 0.238 120.043 119.800 0.008 0.000 2.392 32 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 32 Q C -0.106 175.931 176.000 0.062 0.000 0.917 32 Q CA 0.435 56.267 55.803 0.048 0.000 0.939 32 Q CB 0.251 29.013 28.738 0.041 0.000 1.063 32 Q HN 0.359 nan 8.270 nan 0.000 0.516 33 E N 2.195 122.413 120.200 0.030 0.000 2.415 33 E HA 0.130 4.480 4.350 0.000 0.000 0.262 33 E C -2.169 174.545 176.600 0.191 0.000 1.038 33 E CA -1.909 54.557 56.400 0.109 0.000 0.921 33 E CB -0.026 29.722 29.700 0.079 0.000 0.950 33 E HN 0.002 nan 8.360 nan 0.000 0.438 34 P HA 0.115 nan 4.420 nan 0.000 0.271 34 P C 0.558 178.029 177.300 0.286 0.000 1.226 34 P CA 0.556 63.768 63.100 0.188 0.000 0.765 34 P CB 0.609 32.388 31.700 0.131 0.000 0.835 35 G N 2.639 111.574 108.800 0.225 0.000 2.184 35 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 35 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 35 G C 0.039 175.053 174.900 0.189 0.000 0.975 35 G CA -0.437 44.811 45.100 0.248 0.000 0.642 35 G HN 0.527 nan 8.290 nan 0.000 0.536 36 F N 1.250 121.143 119.950 -0.095 0.000 2.495 36 F HA 0.603 5.131 4.527 0.000 0.000 0.365 36 F C 1.267 176.855 175.800 -0.354 0.000 1.090 36 F CA -0.279 57.391 58.000 -0.550 0.000 1.235 36 F CB 0.476 39.219 39.000 -0.429 0.000 1.119 36 F HN -0.048 nan 8.300 nan 0.000 0.562 37 L N 5.611 126.025 121.223 -1.348 0.000 2.515 37 L HA 0.219 4.559 4.340 0.000 0.000 0.202 37 L C -0.291 176.009 176.870 -0.950 0.000 1.056 37 L CA -0.028 54.288 54.840 -0.874 0.000 0.847 37 L CB 0.123 41.863 42.059 -0.531 0.000 1.131 37 L HN 0.725 nan 8.230 nan 0.000 0.484 38 W N -0.927 119.518 121.300 -1.426 0.000 2.926 38 W HA 0.513 5.174 4.660 0.000 0.000 0.361 38 W C -1.757 174.478 176.519 -0.475 0.000 1.195 38 W CA -0.835 56.022 57.345 -0.815 0.000 1.177 38 W CB 1.491 30.739 29.460 -0.353 0.000 1.453 38 W HN -0.278 nan 8.180 nan 0.000 0.571 39 K N 1.029 121.636 120.400 0.344 0.000 2.542 39 K HA 0.545 4.865 4.320 0.000 0.000 0.259 39 K C -2.295 174.432 176.600 0.211 0.000 0.932 39 K CA -0.611 55.709 56.287 0.055 0.000 0.820 39 K CB 2.824 35.123 32.500 -0.335 0.000 1.345 39 K HN 0.369 nan 8.250 nan 0.000 0.432 40 V N 3.649 123.632 119.914 0.115 0.000 2.378 40 V HA 0.377 4.497 4.120 0.000 0.000 0.288 40 V C -0.999 175.128 176.094 0.056 0.000 1.016 40 V CA -0.700 61.703 62.300 0.171 0.000 0.840 40 V CB 0.721 32.666 31.823 0.203 0.000 0.994 40 V HN 0.670 nan 8.190 nan 0.000 0.431 41 W N 3.509 124.802 121.300 -0.013 0.000 2.304 41 W HA 0.510 5.170 4.660 0.000 0.000 0.313 41 W C 0.870 177.396 176.519 0.012 0.000 1.323 41 W CA -0.203 57.134 57.345 -0.014 0.000 1.223 41 W CB 0.923 30.385 29.460 0.003 0.000 1.237 41 W HN 0.620 nan 8.180 nan 0.000 0.535 42 T N 0.663 115.320 114.554 0.173 0.000 2.856 42 T HA 0.777 5.128 4.350 0.000 0.000 0.283 42 T C -0.658 174.125 174.700 0.138 0.000 1.008 42 T CA -1.017 61.155 62.100 0.119 0.000 0.997 42 T CB 2.103 70.997 68.868 0.043 0.000 0.992 42 T HN 0.546 nan 8.240 nan 0.000 0.454 43 E N 0.344 120.636 120.200 0.154 0.000 2.392 43 E HA 0.591 4.941 4.350 0.000 0.000 0.279 43 E C -1.487 175.193 176.600 0.134 0.000 0.964 43 E CA -1.155 55.386 56.400 0.235 0.000 0.777 43 E CB 1.805 31.739 29.700 0.390 0.000 1.249 43 E HN 0.503 nan 8.360 nan 0.000 0.449 44 S N 1.108 116.872 115.700 0.107 0.000 2.571 44 S HA 0.098 4.568 4.470 0.000 0.000 0.238 44 S C 0.244 174.618 174.600 -0.377 0.000 1.153 44 S CA -0.450 57.694 58.200 -0.094 0.000 1.141 44 S CB 1.075 64.251 63.200 -0.041 0.000 1.133 44 S HN 0.738 nan 8.310 nan 0.000 0.464 45 E N 3.845 123.553 120.200 -0.819 0.000 2.110 45 E HA -0.153 4.197 4.350 0.000 0.000 0.193 45 E C 1.790 177.888 176.600 -0.837 0.000 0.988 45 E CA 1.221 56.757 56.400 -1.439 0.000 0.804 45 E CB -0.055 28.901 29.700 -1.239 0.000 0.745 45 E HN 0.718 nan 8.360 nan 0.000 0.458 46 K N 0.430 120.532 120.400 -0.497 0.000 2.044 46 K HA -0.185 4.135 4.320 0.000 0.000 0.210 46 K C 1.122 177.516 176.600 -0.344 0.000 1.049 46 K CA 2.035 58.111 56.287 -0.353 0.000 0.927 46 K CB -0.146 32.236 32.500 -0.196 0.000 0.713 46 K HN 0.218 nan 8.250 nan 0.000 0.443 47 N N -0.487 118.069 118.700 -0.240 0.000 2.280 47 N HA 0.001 4.741 4.740 0.000 0.000 0.192 47 N C -0.964 174.578 175.510 0.053 0.000 1.109 47 N CA -0.164 52.844 53.050 -0.070 0.000 0.855 47 N CB 0.338 38.825 38.487 0.000 0.000 0.974 47 N HN 0.201 nan 8.380 nan 0.000 0.482 48 H N 0.805 119.914 119.070 0.065 0.000 2.702 48 H HA -0.128 4.429 4.556 0.000 0.000 0.328 48 H C -0.660 174.874 175.328 0.343 0.000 1.111 48 H CA 0.892 57.088 56.048 0.247 0.000 1.109 48 H CB -1.503 28.380 29.762 0.202 0.000 1.606 48 H HN 0.558 nan 8.280 nan 0.000 0.399 49 E N -0.734 119.739 120.200 0.454 0.000 2.430 49 E HA 0.881 5.231 4.350 0.000 0.000 0.279 49 E C -0.712 176.117 176.600 0.381 0.000 1.003 49 E CA -0.609 56.025 56.400 0.390 0.000 0.801 49 E CB 2.600 32.444 29.700 0.241 0.000 1.313 49 E HN 0.385 nan 8.360 nan 0.000 0.459 50 A N 0.190 123.045 122.820 0.057 0.000 2.599 50 A HA 0.962 5.282 4.320 0.000 0.000 0.290 50 A C -0.638 176.520 177.584 -0.710 0.000 1.101 50 A CA 0.023 51.965 52.037 -0.159 0.000 0.674 50 A CB 1.851 20.750 19.000 -0.168 0.000 1.277 50 A HN 0.810 nan 8.150 nan 0.000 0.419 51 G N -1.601 106.927 108.800 -0.452 0.000 2.392 51 G HA2 0.771 4.731 3.960 0.000 0.000 0.260 51 G HA3 0.771 4.731 3.960 0.000 0.000 0.260 51 G C -0.281 174.547 174.900 -0.121 0.000 1.226 51 G CA 0.433 45.291 45.100 -0.404 0.000 0.913 51 G HN 2.374 nan 8.290 nan 0.000 0.483 52 G N -1.171 107.623 108.800 -0.009 0.000 2.579 52 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 52 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 52 G C -1.803 173.120 174.900 0.037 0.000 1.484 52 G CA -0.551 44.479 45.100 -0.118 0.000 0.813 52 G HN 0.761 nan 8.290 nan 0.000 0.515 53 I N 1.366 121.890 120.570 -0.077 0.000 2.382 53 I HA 0.401 4.572 4.170 0.000 0.000 0.285 53 I C -1.039 175.000 176.117 -0.130 0.000 1.007 53 I CA -1.153 60.179 61.300 0.053 0.000 1.142 53 I CB 0.675 38.757 38.000 0.136 0.000 1.289 53 I HN 0.353 nan 8.210 nan 0.000 0.453 54 Y N 5.938 126.143 120.300 -0.159 0.000 2.446 54 Y HA 0.605 5.156 4.550 0.000 0.000 0.338 54 Y C -0.135 175.433 175.900 -0.553 0.000 1.055 54 Y CA -1.275 56.625 58.100 -0.333 0.000 1.101 54 Y CB 1.897 40.331 38.460 -0.044 0.000 1.221 54 Y HN 0.387 nan 8.280 nan 0.000 0.460 55 L N 3.536 124.223 121.223 -0.893 0.000 2.372 55 L HA 0.596 4.937 4.340 0.000 0.000 0.273 55 L C -1.786 174.659 176.870 -0.708 0.000 0.989 55 L CA -0.505 53.839 54.840 -0.828 0.000 0.841 55 L CB 0.007 41.219 42.059 -1.412 0.000 1.225 55 L HN 0.426 nan 8.230 nan 0.000 0.414 56 F N 1.002 120.791 119.950 -0.268 0.000 2.457 56 F HA 0.440 4.967 4.527 0.000 0.000 0.330 56 F C 1.825 177.550 175.800 -0.124 0.000 1.069 56 F CA 0.108 58.007 58.000 -0.168 0.000 1.009 56 F CB 1.517 40.468 39.000 -0.082 0.000 1.276 56 F HN 0.595 nan 8.300 nan 0.000 0.492 57 T N -2.837 111.788 114.554 0.119 0.000 2.915 57 T HA 0.005 4.355 4.350 0.000 0.000 0.269 57 T C -0.132 174.608 174.700 0.067 0.000 1.071 57 T CA 1.187 63.322 62.100 0.058 0.000 1.132 57 T CB -0.481 68.417 68.868 0.050 0.000 0.878 57 T HN 0.667 nan 8.240 nan 0.000 0.479 58 D N -1.049 119.407 120.400 0.093 0.000 2.653 58 D HA 0.135 4.775 4.640 0.000 0.000 0.258 58 D C 0.283 176.589 176.300 0.011 0.000 1.252 58 D CA -0.686 53.341 54.000 0.046 0.000 0.777 58 D CB 1.079 41.897 40.800 0.029 0.000 1.339 58 D HN -0.041 nan 8.370 nan 0.000 0.422 59 E N 0.470 120.663 120.200 -0.013 0.000 2.068 59 E HA -0.284 4.066 4.350 0.000 0.000 0.207 59 E C 1.677 178.219 176.600 -0.097 0.000 1.032 59 E CA 1.830 58.198 56.400 -0.054 0.000 0.839 59 E CB -0.025 29.652 29.700 -0.039 0.000 0.758 59 E HN 0.478 nan 8.360 nan 0.000 0.457 60 K N 0.473 120.833 120.400 -0.066 0.000 2.034 60 K HA -0.195 4.125 4.320 0.000 0.000 0.214 60 K C 2.393 178.925 176.600 -0.114 0.000 1.051 60 K CA 1.998 58.242 56.287 -0.073 0.000 0.931 60 K CB -0.105 32.373 32.500 -0.036 0.000 0.715 60 K HN -0.067 nan 8.250 nan 0.000 0.446 61 S N 0.229 115.870 115.700 -0.097 0.000 2.353 61 S HA -0.198 4.272 4.470 0.000 0.000 0.222 61 S C 2.002 176.278 174.600 -0.540 0.000 1.035 61 S CA 1.309 59.429 58.200 -0.134 0.000 1.025 61 S CB -0.443 62.810 63.200 0.088 0.000 0.902 61 S HN 0.560 nan 8.310 nan 0.000 0.440 62 A N 1.522 123.917 122.820 -0.708 0.000 1.865 62 A HA -0.066 4.255 4.320 0.000 0.000 0.217 62 A C 2.142 179.385 177.584 -0.569 0.000 1.191 62 A CA 1.406 52.806 52.037 -1.061 0.000 0.623 62 A CB -0.892 17.819 19.000 -0.482 0.000 0.826 62 A HN 0.463 nan 8.150 nan 0.000 0.444 63 L N -0.948 120.082 121.223 -0.322 0.000 2.131 63 L HA -0.187 4.153 4.340 0.000 0.000 0.210 63 L C 3.050 179.801 176.870 -0.197 0.000 1.092 63 L CA 0.949 55.658 54.840 -0.218 0.000 0.759 63 L CB -0.575 41.393 42.059 -0.151 0.000 0.903 63 L HN 0.477 nan 8.230 nan 0.000 0.435 64 A N -0.625 122.082 122.820 -0.189 0.000 1.930 64 A HA -0.266 4.054 4.320 0.000 0.000 0.217 64 A C 2.176 179.676 177.584 -0.140 0.000 1.175 64 A CA 1.331 53.288 52.037 -0.132 0.000 0.627 64 A CB -0.745 18.203 19.000 -0.086 0.000 0.815 64 A HN 0.470 nan 8.150 nan 0.000 0.443 65 Y N -0.008 120.114 120.300 -0.296 0.000 2.242 65 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 65 Y C 1.957 177.723 175.900 -0.224 0.000 1.137 65 Y CA 1.400 59.349 58.100 -0.252 0.000 1.181 65 Y CB -0.122 38.133 38.460 -0.341 0.000 0.989 65 Y HN 0.223 nan 8.280 nan 0.000 0.527 66 L N 0.588 121.616 121.223 -0.325 0.000 2.083 66 L HA -0.208 4.132 4.340 0.000 0.000 0.209 66 L C 2.253 178.963 176.870 -0.268 0.000 1.083 66 L CA 2.429 57.093 54.840 -0.293 0.000 0.752 66 L CB -0.603 41.343 42.059 -0.189 0.000 0.899 66 L HN 0.463 nan 8.230 nan 0.000 0.433 67 E N 0.129 120.194 120.200 -0.225 0.000 2.106 67 E HA -0.290 4.061 4.350 0.000 0.000 0.192 67 E C 2.225 178.708 176.600 -0.196 0.000 0.984 67 E CA 1.187 57.480 56.400 -0.178 0.000 0.806 67 E CB 0.024 29.643 29.700 -0.136 0.000 0.750 67 E HN 0.405 nan 8.360 nan 0.000 0.458 68 K N -0.053 120.205 120.400 -0.236 0.000 2.001 68 K HA -0.226 4.094 4.320 0.000 0.000 0.208 68 K C 2.335 178.788 176.600 -0.245 0.000 1.048 68 K CA 1.589 57.746 56.287 -0.216 0.000 0.932 68 K CB -0.380 32.000 32.500 -0.201 0.000 0.715 68 K HN 0.288 nan 8.250 nan 0.000 0.437 69 H N -0.270 118.459 119.070 -0.568 0.000 2.321 69 H HA -0.086 4.470 4.556 0.000 0.000 0.300 69 H C 1.518 176.658 175.328 -0.313 0.000 1.087 69 H CA 1.879 57.619 56.048 -0.513 0.000 1.319 69 H CB 0.179 29.450 29.762 -0.819 0.000 1.379 69 H HN 0.287 nan 8.280 nan 0.000 0.501 70 T N 0.698 115.071 114.554 -0.302 0.000 2.737 70 T HA -0.176 4.174 4.350 0.000 0.000 0.269 70 T C 2.126 176.667 174.700 -0.265 0.000 1.040 70 T CA 1.093 63.018 62.100 -0.291 0.000 1.142 70 T CB -0.433 68.321 68.868 -0.190 0.000 0.861 70 T HN 0.479 nan 8.240 nan 0.000 0.456 71 A N 2.600 125.293 122.820 -0.212 0.000 1.841 71 A HA -0.122 4.198 4.320 0.000 0.000 0.214 71 A C 2.337 179.821 177.584 -0.167 0.000 1.195 71 A CA 1.703 53.642 52.037 -0.163 0.000 0.611 71 A CB -0.575 18.349 19.000 -0.127 0.000 0.835 71 A HN 0.633 nan 8.150 nan 0.000 0.443 72 R N -0.027 120.370 120.500 -0.171 0.000 2.189 72 R HA 0.060 4.400 4.340 0.000 0.000 0.223 72 R C 1.551 177.735 176.300 -0.192 0.000 1.092 72 R CA 1.394 57.411 56.100 -0.138 0.000 0.989 72 R CB -0.675 29.577 30.300 -0.080 0.000 0.876 72 R HN 0.445 nan 8.270 nan 0.000 0.457 73 L N 0.974 121.997 121.223 -0.334 0.000 2.275 73 L HA -0.054 4.286 4.340 0.000 0.000 0.215 73 L C 2.139 178.844 176.870 -0.276 0.000 1.119 73 L CA 1.263 55.853 54.840 -0.416 0.000 0.790 73 L CB -0.201 41.443 42.059 -0.693 0.000 0.919 73 L HN 0.231 nan 8.230 nan 0.000 0.443 74 K N -0.008 120.267 120.400 -0.208 0.000 2.211 74 K HA -0.141 4.180 4.320 0.000 0.000 0.203 74 K C 1.649 178.191 176.600 -0.096 0.000 1.050 74 K CA 1.299 57.502 56.287 -0.141 0.000 0.945 74 K CB -0.182 32.248 32.500 -0.116 0.000 0.732 74 K HN 0.462 nan 8.250 nan 0.000 0.451 75 N N 0.472 119.121 118.700 -0.086 0.000 2.188 75 N HA -0.119 4.621 4.740 0.000 0.000 0.184 75 N C 0.988 176.480 175.510 -0.030 0.000 1.018 75 N CA 0.629 53.649 53.050 -0.049 0.000 0.858 75 N CB 0.010 38.474 38.487 -0.037 0.000 0.989 75 N HN -0.027 nan 8.380 nan 0.000 0.426 76 L N 0.039 121.247 121.223 -0.025 0.000 2.650 76 L HA 0.168 4.509 4.340 0.000 0.000 0.235 76 L C 1.206 178.086 176.870 0.016 0.000 1.149 76 L CA 0.410 55.272 54.840 0.037 0.000 0.887 76 L CB -0.468 41.676 42.059 0.143 0.000 1.021 76 L HN 0.211 nan 8.230 nan 0.000 0.441 77 G N -0.702 108.080 108.800 -0.031 0.000 2.160 77 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 77 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 77 G C 0.113 174.990 174.900 -0.037 0.000 1.022 77 G CA 0.064 45.142 45.100 -0.036 0.000 0.741 77 G HN 0.111 nan 8.290 nan 0.000 0.508 78 V N 1.558 121.416 119.914 -0.094 0.000 2.258 78 V HA 0.231 4.351 4.120 0.000 0.000 0.258 78 V C 1.602 177.611 176.094 -0.143 0.000 1.121 78 V CA -0.317 61.897 62.300 -0.144 0.000 0.942 78 V CB 0.914 32.478 31.823 -0.430 0.000 1.170 78 V HN 0.381 nan 8.190 nan 0.000 0.487 79 E N 2.330 122.486 120.200 -0.073 0.000 2.026 79 E HA -0.177 4.173 4.350 0.000 0.000 0.206 79 E C 0.748 177.303 176.600 -0.075 0.000 1.028 79 E CA 1.418 57.779 56.400 -0.065 0.000 0.845 79 E CB 0.361 30.041 29.700 -0.033 0.000 0.772 79 E HN 0.676 nan 8.360 nan 0.000 0.462 80 E N -0.374 119.796 120.200 -0.050 0.000 2.277 80 E HA 0.406 4.756 4.350 0.000 0.000 0.266 80 E C -1.384 175.199 176.600 -0.029 0.000 0.901 80 E CA -0.763 55.608 56.400 -0.048 0.000 0.782 80 E CB 2.094 31.778 29.700 -0.028 0.000 1.228 80 E HN -0.187 nan 8.360 nan 0.000 0.424 81 V N 2.768 122.662 119.914 -0.034 0.000 2.628 81 V HA 0.437 4.557 4.120 0.000 0.000 0.306 81 V C -0.618 175.464 176.094 -0.019 0.000 1.045 81 V CA -0.954 61.358 62.300 0.020 0.000 0.905 81 V CB 2.080 33.916 31.823 0.022 0.000 0.997 81 V HN 0.535 nan 8.190 nan 0.000 0.436 82 V N 4.061 123.927 119.914 -0.081 0.000 2.348 82 V HA 0.772 4.893 4.120 0.000 0.000 0.270 82 V C 0.403 176.497 176.094 0.000 0.000 1.037 82 V CA -0.085 62.158 62.300 -0.095 0.000 0.872 82 V CB 0.900 32.572 31.823 -0.250 0.000 1.002 82 V HN 1.018 nan 8.190 nan 0.000 0.464 83 A N 5.862 128.687 122.820 0.008 0.000 2.430 83 A HA 0.980 5.301 4.320 0.000 0.000 0.300 83 A C -0.607 176.944 177.584 -0.056 0.000 1.124 83 A CA -0.814 51.228 52.037 0.008 0.000 0.766 83 A CB 2.025 21.014 19.000 -0.018 0.000 1.328 83 A HN 0.583 nan 8.150 nan 0.000 0.424 84 K N 0.566 120.891 120.400 -0.124 0.000 2.550 84 K HA 0.480 4.800 4.320 0.000 0.000 0.252 84 K C -1.895 174.414 176.600 -0.484 0.000 0.943 84 K CA -0.452 55.613 56.287 -0.370 0.000 0.806 84 K CB 2.350 34.578 32.500 -0.452 0.000 1.289 84 K HN 0.447 nan 8.250 nan 0.000 0.435 85 V N 4.524 124.105 119.914 -0.556 0.000 2.384 85 V HA 0.544 4.664 4.120 0.000 0.000 0.287 85 V C -0.580 175.257 176.094 -0.427 0.000 1.020 85 V CA -0.572 61.509 62.300 -0.364 0.000 0.850 85 V CB 0.508 32.214 31.823 -0.196 0.000 0.987 85 V HN 0.575 nan 8.190 nan 0.000 0.436 86 F N 1.505 121.468 119.950 0.021 0.000 2.598 86 F HA 0.561 5.088 4.527 0.000 0.000 0.327 86 F C 0.303 176.114 175.800 0.017 0.000 1.057 86 F CA -1.040 56.972 58.000 0.020 0.000 0.957 86 F CB 1.943 40.960 39.000 0.028 0.000 1.278 86 F HN 0.367 nan 8.300 nan 0.000 0.484 87 D N 0.902 121.454 120.400 0.253 0.000 2.229 87 D HA 0.452 5.092 4.640 0.000 0.000 0.249 87 D C -0.796 175.570 176.300 0.110 0.000 1.027 87 D CA -0.140 53.940 54.000 0.133 0.000 0.923 87 D CB 2.473 43.329 40.800 0.094 0.000 1.174 87 D HN 0.027 nan 8.370 nan 0.000 0.443 88 V N 2.154 122.115 119.914 0.077 0.000 2.472 88 V HA 0.169 4.290 4.120 0.000 0.000 0.290 88 V C 0.593 176.711 176.094 0.040 0.000 1.037 88 V CA -0.913 61.423 62.300 0.059 0.000 0.908 88 V CB 1.574 33.437 31.823 0.068 0.000 0.985 88 V HN 0.430 nan 8.190 nan 0.000 0.454 89 N N 3.756 122.471 118.700 0.024 0.000 2.555 89 N HA 0.079 4.820 4.740 0.000 0.000 0.244 89 N C 1.076 176.599 175.510 0.021 0.000 1.114 89 N CA -0.203 52.857 53.050 0.016 0.000 0.963 89 N CB 0.921 39.409 38.487 0.002 0.000 1.276 89 N HN 0.633 nan 8.380 nan 0.000 0.510 90 E N 2.816 123.032 120.200 0.025 0.000 2.070 90 E HA -0.163 4.187 4.350 0.000 0.000 0.197 90 E C -0.859 175.752 176.600 0.018 0.000 1.004 90 E CA 1.428 57.844 56.400 0.027 0.000 0.805 90 E CB -1.252 28.463 29.700 0.026 0.000 0.744 90 E HN 0.576 nan 8.360 nan 0.000 0.451 91 P HA -0.138 nan 4.420 nan 0.000 0.214 91 P C 1.823 179.126 177.300 0.005 0.000 1.163 91 P CA 1.095 64.200 63.100 0.007 0.000 0.889 91 P CB -0.136 31.568 31.700 0.005 0.000 0.790 92 L N -1.153 120.073 121.223 0.004 0.000 2.046 92 L HA -0.154 4.186 4.340 0.000 0.000 0.208 92 L C 2.406 179.277 176.870 0.002 0.000 1.077 92 L CA 1.467 56.307 54.840 -0.000 0.000 0.747 92 L CB -1.015 41.042 42.059 -0.004 0.000 0.896 92 L HN -0.020 nan 8.230 nan 0.000 0.432 93 S N -0.667 115.039 115.700 0.010 0.000 2.383 93 S HA -0.235 4.236 4.470 0.000 0.000 0.229 93 S C 1.934 176.539 174.600 0.008 0.000 1.030 93 S CA 1.227 59.437 58.200 0.016 0.000 1.002 93 S CB -0.195 63.027 63.200 0.037 0.000 0.829 93 S HN 0.463 nan 8.310 nan 0.000 0.467 94 Q N 0.227 120.031 119.800 0.006 0.000 2.167 94 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 94 Q C 2.073 178.069 176.000 -0.007 0.000 0.970 94 Q CA 0.895 56.698 55.803 -0.001 0.000 0.855 94 Q CB -0.277 28.461 28.738 0.001 0.000 0.911 94 Q HN 0.540 nan 8.270 nan 0.000 0.438 95 I N 0.743 121.310 120.570 -0.006 0.000 2.361 95 I HA -0.267 3.903 4.170 0.000 0.000 0.251 95 I C 0.867 176.977 176.117 -0.012 0.000 1.133 95 I CA 1.220 62.515 61.300 -0.008 0.000 1.413 95 I CB -0.147 37.848 38.000 -0.007 0.000 1.073 95 I HN 0.219 nan 8.210 nan 0.000 0.424 96 N N -0.647 118.046 118.700 -0.012 0.000 2.214 96 N HA -0.006 4.734 4.740 0.000 0.000 0.214 96 N C 1.350 176.846 175.510 -0.024 0.000 1.132 96 N CA -0.160 52.880 53.050 -0.016 0.000 0.856 96 N CB 0.528 39.007 38.487 -0.013 0.000 1.020 96 N HN 0.168 nan 8.380 nan 0.000 0.509 97 Q N 0.989 120.774 119.800 -0.026 0.000 2.349 97 Q HA 0.372 4.712 4.340 0.000 0.000 0.209 97 Q C 0.352 176.325 176.000 -0.045 0.000 0.920 97 Q CA 0.552 56.331 55.803 -0.041 0.000 0.901 97 Q CB 0.382 29.099 28.738 -0.036 0.000 1.021 97 Q HN 0.269 nan 8.270 nan 0.000 0.519 98 A N 0.000 122.800 122.820 -0.033 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 98 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486