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 2o6g_1_G DATA FIRST_RESID 3 DATA SEQUENCE TPKPRILPWL VSQLDLGQLE GVAWVNKSRT RFRIPWKHGL RQDAQQEDFG DATA SEQUENCE IFQAWAEATG AYVPGRDKPD LPTWKRNFRS ALNRKEGLRL AEDRSKDPHD DATA SEQUENCE PHKIYEFVNS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.004 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 3 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 4 P HA 0.510 nan 4.420 nan 0.000 0.276 4 P C -1.049 176.251 177.300 -0.001 0.000 1.252 4 P CA -0.850 62.256 63.100 0.010 0.000 0.802 4 P CB 0.509 32.224 31.700 0.026 0.000 1.035 5 K N 1.757 122.154 120.400 -0.005 0.000 2.201 5 K HA 0.349 4.669 4.320 0.000 0.000 0.278 5 K C -2.277 174.333 176.600 0.016 0.000 1.027 5 K CA -1.628 54.639 56.287 -0.034 0.000 0.909 5 K CB 0.173 32.648 32.500 -0.042 0.000 1.062 5 K HN 0.258 nan 8.250 nan 0.000 0.465 6 P HA 0.160 nan 4.420 nan 0.000 0.271 6 P C -1.076 176.370 177.300 0.244 0.000 1.218 6 P CA -0.445 62.739 63.100 0.139 0.000 0.780 6 P CB 0.630 32.418 31.700 0.148 0.000 0.901 7 R N 1.589 122.242 120.500 0.254 0.000 2.404 7 R HA 0.317 4.657 4.340 0.000 0.000 0.291 7 R C 1.264 177.724 176.300 0.267 0.000 1.025 7 R CA -0.379 55.865 56.100 0.239 0.000 0.991 7 R CB -0.166 30.228 30.300 0.157 0.000 1.053 7 R HN 0.514 nan 8.270 nan 0.000 0.479 8 I N 2.215 122.854 120.570 0.114 0.000 2.226 8 I HA -0.263 3.907 4.170 0.000 0.000 0.245 8 I C 1.107 177.244 176.117 0.032 0.000 1.100 8 I CA 1.419 62.604 61.300 -0.191 0.000 1.374 8 I CB 0.160 37.755 38.000 -0.675 0.000 1.057 8 I HN 0.580 nan 8.210 nan 0.000 0.413 9 L N 0.741 122.008 121.223 0.075 0.000 2.056 9 L HA -0.107 4.233 4.340 0.000 0.000 0.207 9 L C -0.370 176.597 176.870 0.162 0.000 1.078 9 L CA 1.274 56.204 54.840 0.151 0.000 0.749 9 L CB -2.001 40.186 42.059 0.213 0.000 0.901 9 L HN 0.216 nan 8.230 nan 0.000 0.433 10 P HA -0.193 nan 4.420 nan 0.000 0.217 10 P C 1.186 178.582 177.300 0.160 0.000 1.151 10 P CA 1.117 64.299 63.100 0.136 0.000 0.828 10 P CB -0.072 31.711 31.700 0.139 0.000 0.788 11 W N -0.004 121.328 121.300 0.054 0.000 2.358 11 W HA -0.115 4.545 4.660 0.000 0.000 0.303 11 W C 1.933 178.455 176.519 0.003 0.000 1.208 11 W CA 1.155 58.544 57.345 0.074 0.000 1.274 11 W CB -0.834 28.747 29.460 0.201 0.000 1.138 11 W HN -0.196 nan 8.180 nan 0.000 0.515 12 L N -0.036 121.202 121.223 0.025 0.000 2.056 12 L HA -0.202 4.138 4.340 0.000 0.000 0.207 12 L C 2.166 178.780 176.870 -0.427 0.000 1.078 12 L CA 1.556 56.217 54.840 -0.298 0.000 0.749 12 L CB -0.847 41.110 42.059 -0.169 0.000 0.901 12 L HN -0.112 nan 8.230 nan 0.000 0.433 13 V N -1.109 118.687 119.914 -0.196 0.000 2.407 13 V HA -0.285 3.835 4.120 0.000 0.000 0.248 13 V C 2.701 178.718 176.094 -0.130 0.000 1.055 13 V CA 1.897 64.133 62.300 -0.106 0.000 1.049 13 V CB -0.299 31.587 31.823 0.105 0.000 0.662 13 V HN 0.482 nan 8.190 nan 0.000 0.455 14 S N -0.860 114.736 115.700 -0.173 0.000 2.368 14 S HA -0.228 4.242 4.470 0.000 0.000 0.225 14 S C 2.063 176.491 174.600 -0.287 0.000 1.030 14 S CA 1.402 59.496 58.200 -0.175 0.000 0.999 14 S CB -0.191 62.908 63.200 -0.169 0.000 0.844 14 S HN 0.609 nan 8.310 nan 0.000 0.459 15 Q N 0.877 120.367 119.800 -0.516 0.000 2.124 15 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 15 Q C 2.307 178.070 176.000 -0.395 0.000 0.977 15 Q CA 1.053 56.539 55.803 -0.527 0.000 0.850 15 Q CB -0.713 27.552 28.738 -0.788 0.000 0.901 15 Q HN 0.541 nan 8.270 nan 0.000 0.429 16 L N 0.842 121.786 121.223 -0.465 0.000 2.046 16 L HA -0.201 4.139 4.340 0.000 0.000 0.208 16 L C 1.911 178.669 176.870 -0.187 0.000 1.077 16 L CA 1.141 55.658 54.840 -0.537 0.000 0.747 16 L CB -0.396 40.977 42.059 -1.145 0.000 0.896 16 L HN 0.138 nan 8.230 nan 0.000 0.432 17 D N -0.194 120.218 120.400 0.019 0.000 2.123 17 D HA -0.131 4.509 4.640 0.000 0.000 0.200 17 D C 2.320 178.644 176.300 0.041 0.000 0.976 17 D CA 0.866 54.965 54.000 0.164 0.000 0.831 17 D CB 0.018 40.916 40.800 0.163 0.000 0.974 17 D HN 0.119 nan 8.370 nan 0.000 0.469 18 L N 0.399 121.597 121.223 -0.042 0.000 2.083 18 L HA -0.045 4.295 4.340 0.000 0.000 0.209 18 L C 1.380 178.218 176.870 -0.053 0.000 1.083 18 L CA 1.487 56.295 54.840 -0.052 0.000 0.752 18 L CB -1.382 40.623 42.059 -0.090 0.000 0.899 18 L HN 0.197 nan 8.230 nan 0.000 0.433 19 G N -0.020 108.730 108.800 -0.085 0.000 2.323 19 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 19 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 19 G C 0.829 175.683 174.900 -0.077 0.000 1.040 19 G CA 0.866 45.919 45.100 -0.078 0.000 0.942 19 G HN 0.354 nan 8.290 nan 0.000 0.506 20 Q N -0.852 118.887 119.800 -0.102 0.000 2.163 20 Q HA 0.286 4.626 4.340 0.000 0.000 0.198 20 Q C 1.769 177.716 176.000 -0.088 0.000 0.954 20 Q CA 0.833 56.586 55.803 -0.083 0.000 0.851 20 Q CB 0.053 28.740 28.738 -0.085 0.000 0.928 20 Q HN 0.717 nan 8.270 nan 0.000 0.459 21 L N 1.462 122.612 121.223 -0.122 0.000 2.326 21 L HA 0.286 4.626 4.340 0.000 0.000 0.278 21 L C 0.373 177.177 176.870 -0.110 0.000 1.092 21 L CA -0.378 54.386 54.840 -0.126 0.000 0.810 21 L CB 0.931 42.884 42.059 -0.177 0.000 1.153 21 L HN 0.152 nan 8.230 nan 0.000 0.439 22 E N 1.337 121.484 120.200 -0.088 0.000 2.354 22 E HA 0.260 4.610 4.350 0.000 0.000 0.269 22 E C 0.936 177.485 176.600 -0.085 0.000 1.036 22 E CA 0.770 57.127 56.400 -0.070 0.000 0.876 22 E CB 0.879 30.549 29.700 -0.049 0.000 1.009 22 E HN 0.804 nan 8.360 nan 0.000 0.416 23 G N 2.518 111.276 108.800 -0.071 0.000 2.253 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.251 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.251 23 G C 0.057 174.915 174.900 -0.070 0.000 0.998 23 G CA 0.234 45.290 45.100 -0.073 0.000 0.621 23 G HN 0.481 nan 8.290 nan 0.000 0.524 24 V N 1.167 121.021 119.914 -0.099 0.000 2.348 24 V HA 0.801 4.922 4.120 0.000 0.000 0.270 24 V C 0.490 176.512 176.094 -0.119 0.000 1.037 24 V CA 0.209 62.439 62.300 -0.117 0.000 0.872 24 V CB 0.684 32.381 31.823 -0.209 0.000 1.002 24 V HN 1.553 nan 8.190 nan 0.000 0.464 25 A N 4.149 126.930 122.820 -0.065 0.000 2.612 25 A HA 0.736 5.057 4.320 0.000 0.000 0.293 25 A C -1.445 176.176 177.584 0.062 0.000 1.075 25 A CA -0.830 51.185 52.037 -0.037 0.000 0.680 25 A CB 0.846 19.868 19.000 0.035 0.000 1.279 25 A HN 0.670 nan 8.150 nan 0.000 0.411 26 W N 0.692 122.063 121.300 0.119 0.000 2.181 26 W HA 0.366 5.026 4.660 0.000 0.000 0.335 26 W C 1.273 177.870 176.519 0.131 0.000 1.310 26 W CA 0.388 57.835 57.345 0.171 0.000 1.226 26 W CB 1.020 30.556 29.460 0.127 0.000 1.155 26 W HN 0.566 nan 8.180 nan 0.000 0.565 27 V N -0.203 119.965 119.914 0.424 0.000 3.621 27 V HA 0.186 4.306 4.120 0.000 0.000 0.285 27 V C 0.108 176.320 176.094 0.196 0.000 1.346 27 V CA 0.137 62.585 62.300 0.246 0.000 1.104 27 V CB -1.531 30.405 31.823 0.188 0.000 0.913 27 V HN 0.670 nan 8.190 nan 0.000 0.432 28 N N -1.201 117.631 118.700 0.221 0.000 2.708 28 N HA 0.333 5.073 4.740 0.000 0.000 0.257 28 N C 0.360 175.890 175.510 0.032 0.000 1.373 28 N CA -0.606 52.511 53.050 0.111 0.000 0.843 28 N CB 1.934 40.479 38.487 0.097 0.000 1.503 28 N HN -0.129 nan 8.380 nan 0.000 0.504 29 K N 0.544 120.936 120.400 -0.013 0.000 2.097 29 K HA -0.062 4.258 4.320 0.000 0.000 0.205 29 K C 1.802 178.314 176.600 -0.146 0.000 1.050 29 K CA 2.234 58.477 56.287 -0.073 0.000 0.938 29 K CB -0.389 32.083 32.500 -0.046 0.000 0.718 29 K HN 0.611 nan 8.250 nan 0.000 0.442 30 S N 0.643 116.278 115.700 -0.108 0.000 2.537 30 S HA -0.086 4.384 4.470 0.000 0.000 0.240 30 S C -0.026 174.423 174.600 -0.252 0.000 0.981 30 S CA 0.276 58.397 58.200 -0.131 0.000 0.948 30 S CB -0.696 62.471 63.200 -0.055 0.000 0.759 30 S HN 0.384 nan 8.310 nan 0.000 0.531 31 R N 0.694 120.956 120.500 -0.397 0.000 3.059 31 R HA -0.134 4.206 4.340 0.000 0.000 0.251 31 R C 0.515 176.551 176.300 -0.441 0.000 0.886 31 R CA 0.884 56.394 56.100 -0.984 0.000 0.634 31 R CB -2.784 26.593 30.300 -1.538 0.000 1.282 31 R HN 0.848 nan 8.270 nan 0.000 0.487 32 T N -3.880 110.780 114.554 0.177 0.000 3.029 32 T HA 0.137 4.487 4.350 0.000 0.000 0.256 32 T C 0.501 175.576 174.700 0.625 0.000 0.914 32 T CA -0.463 61.936 62.100 0.499 0.000 0.880 32 T CB 0.601 69.620 68.868 0.251 0.000 1.246 32 T HN 0.265 nan 8.240 nan 0.000 0.523 33 R N 1.270 122.067 120.500 0.495 0.000 2.494 33 R HA 0.708 5.048 4.340 0.000 0.000 0.305 33 R C -1.329 175.260 176.300 0.482 0.000 0.959 33 R CA -0.684 55.590 56.100 0.290 0.000 0.864 33 R CB 1.691 32.075 30.300 0.141 0.000 1.159 33 R HN 0.442 nan 8.270 nan 0.000 0.446 34 F N -0.387 119.712 119.950 0.250 0.000 2.650 34 F HA 0.679 5.206 4.527 0.000 0.000 0.320 34 F C -0.605 175.258 175.800 0.104 0.000 1.091 34 F CA -1.581 56.486 58.000 0.111 0.000 0.962 34 F CB 1.248 40.107 39.000 -0.234 0.000 1.363 34 F HN 0.392 nan 8.300 nan 0.000 0.482 35 R N 1.629 122.361 120.500 0.388 0.000 2.740 35 R HA 0.796 5.136 4.340 0.000 0.000 0.282 35 R C -2.018 174.516 176.300 0.389 0.000 0.969 35 R CA -0.815 55.494 56.100 0.348 0.000 0.918 35 R CB 2.104 32.575 30.300 0.285 0.000 1.175 35 R HN 0.666 nan 8.270 nan 0.000 0.464 36 I N 2.184 123.026 120.570 0.454 0.000 2.466 36 I HA 0.390 4.560 4.170 0.000 0.000 0.289 36 I C -2.475 173.890 176.117 0.415 0.000 1.026 36 I CA -3.190 58.349 61.300 0.399 0.000 1.078 36 I CB 1.649 40.047 38.000 0.662 0.000 1.249 36 I HN 0.511 nan 8.210 nan 0.000 0.429 37 P HA 0.012 nan 4.420 nan 0.000 0.267 37 P C -0.178 177.239 177.300 0.196 0.000 1.205 37 P CA 0.199 63.373 63.100 0.125 0.000 0.765 37 P CB 0.442 32.096 31.700 -0.077 0.000 0.828 38 W N 4.701 126.046 121.300 0.077 0.000 1.232 38 W HA 0.203 4.863 4.660 0.000 0.000 0.294 38 W C -0.152 176.379 176.519 0.019 0.000 0.854 38 W CA -0.389 57.011 57.345 0.090 0.000 2.354 38 W CB 0.369 29.927 29.460 0.163 0.000 1.496 38 W HN 0.281 nan 8.180 nan 0.000 0.511 39 K N 1.698 122.144 120.400 0.077 0.000 2.489 39 K HA -0.105 4.215 4.320 0.000 0.000 0.278 39 K C 0.404 177.056 176.600 0.086 0.000 1.000 39 K CA 0.256 56.597 56.287 0.091 0.000 1.012 39 K CB 0.493 33.028 32.500 0.058 0.000 0.903 39 K HN 0.022 nan 8.250 nan 0.000 0.485 40 H N 2.985 122.125 119.070 0.117 0.000 2.764 40 H HA 0.010 4.566 4.556 0.000 0.000 0.341 40 H C 1.072 176.517 175.328 0.195 0.000 1.072 40 H CA 1.018 57.154 56.048 0.146 0.000 1.444 40 H CB 1.374 31.210 29.762 0.123 0.000 1.458 40 H HN 0.927 nan 8.280 nan 0.000 0.572 41 G N 4.749 113.635 108.800 0.143 0.000 2.469 41 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 41 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 41 G C 1.672 176.774 174.900 0.335 0.000 1.136 41 G CA 0.574 45.876 45.100 0.337 0.000 0.759 41 G HN 0.650 nan 8.290 nan 0.000 0.562 42 L N -0.204 121.327 121.223 0.514 0.000 2.554 42 L HA 0.182 4.522 4.340 0.000 0.000 0.226 42 L C 1.605 178.568 176.870 0.154 0.000 1.137 42 L CA -0.265 54.722 54.840 0.246 0.000 0.863 42 L CB -0.150 42.003 42.059 0.157 0.000 0.985 42 L HN 0.090 nan 8.230 nan 0.000 0.451 43 R N 0.378 120.993 120.500 0.191 0.000 2.734 43 R HA -0.062 4.278 4.340 0.000 0.000 0.266 43 R C 1.350 177.707 176.300 0.095 0.000 1.044 43 R CA 0.085 56.252 56.100 0.113 0.000 1.128 43 R CB 0.466 30.840 30.300 0.125 0.000 1.010 43 R HN 0.139 nan 8.270 nan 0.000 0.461 44 Q N 1.535 121.372 119.800 0.063 0.000 2.046 44 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 44 Q C 0.669 176.707 176.000 0.064 0.000 0.975 44 Q CA 1.824 57.660 55.803 0.054 0.000 0.836 44 Q CB 0.116 28.876 28.738 0.037 0.000 0.896 44 Q HN 0.688 nan 8.270 nan 0.000 0.428 45 D N 0.312 120.752 120.400 0.067 0.000 2.392 45 D HA -0.007 4.633 4.640 0.000 0.000 0.228 45 D C 0.189 176.547 176.300 0.096 0.000 1.003 45 D CA 0.392 54.434 54.000 0.072 0.000 0.917 45 D CB -0.300 40.539 40.800 0.065 0.000 0.890 45 D HN 0.217 nan 8.370 nan 0.000 0.532 46 A N 0.792 123.685 122.820 0.121 0.000 2.445 46 A HA 0.367 4.687 4.320 0.000 0.000 0.242 46 A C 0.410 178.083 177.584 0.149 0.000 1.075 46 A CA -0.097 52.047 52.037 0.178 0.000 0.777 46 A CB 0.218 19.352 19.000 0.223 0.000 1.013 46 A HN 0.417 nan 8.150 nan 0.000 0.493 47 Q N 0.522 120.437 119.800 0.191 0.000 2.666 47 Q HA 0.228 4.568 4.340 0.000 0.000 0.276 47 Q C -0.271 175.837 176.000 0.179 0.000 0.952 47 Q CA -0.815 55.065 55.803 0.128 0.000 0.850 47 Q CB 0.587 29.382 28.738 0.095 0.000 1.512 47 Q HN 0.645 nan 8.270 nan 0.000 0.395 48 Q N 0.681 120.540 119.800 0.100 0.000 2.268 48 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 48 Q C 1.086 177.215 176.000 0.215 0.000 0.995 48 Q CA 2.655 58.540 55.803 0.135 0.000 0.901 48 Q CB -0.054 28.751 28.738 0.112 0.000 0.921 48 Q HN 0.785 nan 8.270 nan 0.000 0.421 49 E N -0.039 120.254 120.200 0.155 0.000 2.511 49 E HA -0.103 4.247 4.350 0.000 0.000 0.196 49 E C 0.198 176.852 176.600 0.091 0.000 1.066 49 E CA 0.964 57.423 56.400 0.099 0.000 0.871 49 E CB 0.190 29.922 29.700 0.054 0.000 0.863 49 E HN 0.254 nan 8.360 nan 0.000 0.520 50 D N -0.499 120.026 120.400 0.208 0.000 2.349 50 D HA 0.088 4.728 4.640 0.000 0.000 0.214 50 D C -0.565 175.668 176.300 -0.112 0.000 1.063 50 D CA 0.304 54.348 54.000 0.074 0.000 0.847 50 D CB 0.166 41.041 40.800 0.124 0.000 0.933 50 D HN 0.236 nan 8.370 nan 0.000 0.513 51 F N -0.808 119.111 119.950 -0.051 0.000 2.810 51 F HA 0.363 4.890 4.527 0.000 0.000 0.353 51 F C 1.897 177.572 175.800 -0.208 0.000 1.227 51 F CA -0.696 57.294 58.000 -0.017 0.000 1.210 51 F CB 0.536 39.730 39.000 0.324 0.000 1.039 51 F HN -0.090 nan 8.300 nan 0.000 0.509 52 G N 0.659 109.354 108.800 -0.174 0.000 2.418 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 52 G C 1.576 176.308 174.900 -0.280 0.000 1.158 52 G CA 1.192 46.179 45.100 -0.189 0.000 0.771 52 G HN 0.240 nan 8.290 nan 0.000 0.545 53 I N 0.493 120.751 120.570 -0.521 0.000 2.252 53 I HA 0.039 4.209 4.170 0.000 0.000 0.245 53 I C 2.292 178.177 176.117 -0.387 0.000 1.102 53 I CA 0.325 61.331 61.300 -0.491 0.000 1.385 53 I CB -0.931 36.585 38.000 -0.807 0.000 1.064 53 I HN 0.032 nan 8.210 nan 0.000 0.414 54 F N 0.842 120.561 119.950 -0.385 0.000 2.134 54 F HA -0.177 4.350 4.527 0.000 0.000 0.299 54 F C 2.705 178.390 175.800 -0.191 0.000 1.097 54 F CA 1.406 59.275 58.000 -0.218 0.000 1.264 54 F CB -1.358 37.624 39.000 -0.029 0.000 1.001 54 F HN 0.184 nan 8.300 nan 0.000 0.479 55 Q N 0.263 119.938 119.800 -0.209 0.000 2.079 55 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 55 Q C 2.366 178.121 176.000 -0.408 0.000 0.974 55 Q CA 1.354 56.691 55.803 -0.776 0.000 0.840 55 Q CB -0.220 28.076 28.738 -0.736 0.000 0.898 55 Q HN 0.344 nan 8.270 nan 0.000 0.430 56 A N 0.953 123.701 122.820 -0.119 0.000 1.902 56 A HA -0.213 4.107 4.320 0.000 0.000 0.217 56 A C 1.825 179.462 177.584 0.089 0.000 1.181 56 A CA 1.245 53.338 52.037 0.093 0.000 0.623 56 A CB -1.391 17.791 19.000 0.304 0.000 0.818 56 A HN 0.822 nan 8.150 nan 0.000 0.443 57 W N 0.571 121.769 121.300 -0.171 0.000 2.388 57 W HA -0.124 4.536 4.660 0.000 0.000 0.294 57 W C 2.218 178.548 176.519 -0.314 0.000 1.212 57 W CA 1.499 58.545 57.345 -0.498 0.000 1.271 57 W CB -0.088 29.242 29.460 -0.216 0.000 1.126 57 W HN 0.427 nan 8.180 nan 0.000 0.535 58 A N 0.806 123.441 122.820 -0.308 0.000 1.898 58 A HA -0.221 4.099 4.320 0.000 0.000 0.216 58 A C 1.818 179.244 177.584 -0.264 0.000 1.181 58 A CA 1.782 53.621 52.037 -0.330 0.000 0.620 58 A CB -0.908 17.851 19.000 -0.401 0.000 0.819 58 A HN 0.434 nan 8.150 nan 0.000 0.442 59 E N -0.245 119.831 120.200 -0.206 0.000 2.072 59 E HA -0.101 4.249 4.350 0.000 0.000 0.191 59 E C 2.317 178.793 176.600 -0.206 0.000 0.985 59 E CA 0.877 57.205 56.400 -0.120 0.000 0.801 59 E CB -0.278 29.385 29.700 -0.063 0.000 0.750 59 E HN 0.608 nan 8.360 nan 0.000 0.452 60 A N 1.318 123.959 122.820 -0.299 0.000 1.933 60 A HA -0.154 4.166 4.320 0.000 0.000 0.218 60 A C 2.368 179.645 177.584 -0.511 0.000 1.175 60 A CA 1.976 53.789 52.037 -0.373 0.000 0.628 60 A CB -0.749 17.937 19.000 -0.524 0.000 0.814 60 A HN 0.365 nan 8.150 nan 0.000 0.444 61 T N -4.546 109.578 114.554 -0.717 0.000 3.107 61 T HA 0.411 4.761 4.350 0.000 0.000 0.249 61 T C 1.282 175.776 174.700 -0.343 0.000 1.096 61 T CA 1.016 62.738 62.100 -0.630 0.000 1.012 61 T CB 0.012 68.362 68.868 -0.863 0.000 0.977 61 T HN 1.704 nan 8.240 nan 0.000 0.527 62 G N 0.714 109.358 108.800 -0.259 0.000 2.148 62 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 62 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 62 G C 1.019 175.861 174.900 -0.098 0.000 0.981 62 G CA 0.030 45.039 45.100 -0.152 0.000 0.670 62 G HN 1.055 nan 8.290 nan 0.000 0.528 63 A N -1.329 121.426 122.820 -0.109 0.000 2.067 63 A HA 0.505 4.825 4.320 0.000 0.000 0.217 63 A C 0.766 178.450 177.584 0.167 0.000 1.156 63 A CA 1.806 53.844 52.037 0.001 0.000 0.683 63 A CB 0.075 19.058 19.000 -0.029 0.000 0.808 63 A HN 1.545 nan 8.150 nan 0.000 0.455 64 Y N -1.403 118.882 120.300 -0.026 0.000 2.524 64 Y HA 0.517 5.067 4.550 0.000 0.000 0.347 64 Y C -1.415 174.476 175.900 -0.015 0.000 1.005 64 Y CA -1.884 56.247 58.100 0.053 0.000 1.025 64 Y CB 1.995 40.518 38.460 0.105 0.000 1.275 64 Y HN -0.107 nan 8.280 nan 0.000 0.460 65 V N 5.885 125.445 119.914 -0.590 0.000 2.501 65 V HA 0.329 4.449 4.120 0.000 0.000 0.277 65 V C -2.584 173.038 176.094 -0.787 0.000 1.004 65 V CA -1.908 60.069 62.300 -0.538 0.000 0.862 65 V CB 1.072 32.749 31.823 -0.243 0.000 1.035 65 V HN 0.690 nan 8.190 nan 0.000 0.448 66 P HA 0.144 nan 4.420 nan 0.000 0.259 66 P C 1.135 178.269 177.300 -0.275 0.000 1.155 66 P CA 2.258 65.023 63.100 -0.559 0.000 0.759 66 P CB 0.458 32.011 31.700 -0.245 0.000 0.753 67 G N 3.910 112.621 108.800 -0.148 0.000 4.244 67 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 67 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 67 G C 1.433 176.300 174.900 -0.054 0.000 1.665 67 G CA -0.180 44.877 45.100 -0.071 0.000 1.315 67 G HN 0.425 nan 8.290 nan 0.000 0.637 68 R N 1.689 122.140 120.500 -0.083 0.000 2.070 68 R HA 0.066 4.406 4.340 0.000 0.000 0.232 68 R C 0.638 176.932 176.300 -0.011 0.000 1.138 68 R CA 1.499 57.571 56.100 -0.047 0.000 0.936 68 R CB -1.012 29.254 30.300 -0.057 0.000 0.839 68 R HN 0.546 nan 8.270 nan 0.000 0.429 69 D N 1.823 122.218 120.400 -0.008 0.000 2.329 69 D HA 0.074 4.714 4.640 0.000 0.000 0.246 69 D C 0.091 176.514 176.300 0.206 0.000 1.111 69 D CA -0.113 53.949 54.000 0.104 0.000 0.941 69 D CB 1.016 41.932 40.800 0.193 0.000 1.169 69 D HN 0.078 nan 8.370 nan 0.000 0.441 70 K N 0.305 120.807 120.400 0.170 0.000 2.172 70 K HA 0.516 4.836 4.320 0.000 0.000 0.276 70 K C -2.643 174.017 176.600 0.099 0.000 1.013 70 K CA -1.669 54.693 56.287 0.126 0.000 0.913 70 K CB 0.477 32.994 32.500 0.028 0.000 1.055 70 K HN -0.050 nan 8.250 nan 0.000 0.461 71 P HA 0.032 nan 4.420 nan 0.000 0.269 71 P C -1.287 175.618 177.300 -0.658 0.000 1.252 71 P CA 0.039 62.936 63.100 -0.338 0.000 0.780 71 P CB 0.374 31.966 31.700 -0.180 0.000 0.829 72 D N 4.064 123.828 120.400 -1.061 0.000 2.479 72 D HA 0.090 4.731 4.640 0.000 0.000 0.247 72 D C 1.085 176.500 176.300 -1.475 0.000 1.119 72 D CA -0.302 53.140 54.000 -0.930 0.000 0.922 72 D CB 0.488 40.943 40.800 -0.575 0.000 1.014 72 D HN 0.016 nan 8.370 nan 0.000 0.510 73 L N 3.179 123.665 121.223 -1.229 0.000 2.046 73 L HA -0.043 4.297 4.340 0.000 0.000 0.208 73 L C -0.631 175.976 176.870 -0.438 0.000 1.077 73 L CA 1.510 55.767 54.840 -0.972 0.000 0.747 73 L CB -1.952 39.542 42.059 -0.943 0.000 0.896 73 L HN 0.325 nan 8.230 nan 0.000 0.432 74 P HA -0.109 nan 4.420 nan 0.000 0.216 74 P C 1.853 179.085 177.300 -0.112 0.000 1.153 74 P CA 1.323 64.337 63.100 -0.144 0.000 0.848 74 P CB -0.001 31.613 31.700 -0.143 0.000 0.787 75 T N -1.832 112.607 114.554 -0.192 0.000 2.833 75 T HA -0.137 4.214 4.350 0.000 0.000 0.269 75 T C 1.222 175.958 174.700 0.059 0.000 1.054 75 T CA 0.998 63.041 62.100 -0.094 0.000 1.135 75 T CB -0.631 68.153 68.868 -0.140 0.000 0.869 75 T HN 0.045 nan 8.240 nan 0.000 0.466 76 W N 1.803 123.083 121.300 -0.034 0.000 2.358 76 W HA 0.051 4.711 4.660 0.000 0.000 0.303 76 W C 2.409 178.932 176.519 0.007 0.000 1.208 76 W CA 0.646 58.013 57.345 0.036 0.000 1.274 76 W CB -0.994 28.504 29.460 0.063 0.000 1.138 76 W HN 0.299 nan 8.180 nan 0.000 0.515 77 K N 0.832 121.253 120.400 0.034 0.000 2.057 77 K HA -0.184 4.136 4.320 0.000 0.000 0.206 77 K C 2.289 178.756 176.600 -0.221 0.000 1.050 77 K CA 1.434 57.350 56.287 -0.618 0.000 0.935 77 K CB -0.253 31.787 32.500 -0.768 0.000 0.715 77 K HN -0.051 nan 8.250 nan 0.000 0.439 78 R N 0.531 121.008 120.500 -0.037 0.000 2.081 78 R HA -0.141 4.199 4.340 0.000 0.000 0.235 78 R C 1.607 177.965 176.300 0.098 0.000 1.131 78 R CA 2.009 58.132 56.100 0.037 0.000 0.960 78 R CB -0.229 30.090 30.300 0.032 0.000 0.856 78 R HN 0.195 nan 8.270 nan 0.000 0.436 79 N N -0.102 118.690 118.700 0.154 0.000 2.142 79 N HA -0.137 4.604 4.740 0.000 0.000 0.186 79 N C 1.310 176.979 175.510 0.266 0.000 1.023 79 N CA 1.269 54.450 53.050 0.219 0.000 0.852 79 N CB -0.349 38.303 38.487 0.275 0.000 0.998 79 N HN 0.193 nan 8.380 nan 0.000 0.424 80 F N 1.717 121.762 119.950 0.159 0.000 2.146 80 F HA 0.001 4.528 4.527 0.000 0.000 0.298 80 F C 2.423 178.273 175.800 0.084 0.000 1.096 80 F CA 1.164 59.227 58.000 0.106 0.000 1.275 80 F CB -0.085 39.058 39.000 0.239 0.000 1.008 80 F HN -0.083 nan 8.300 nan 0.000 0.480 81 R N -0.195 120.417 120.500 0.187 0.000 2.075 81 R HA -0.158 4.183 4.340 0.000 0.000 0.232 81 R C 2.507 178.849 176.300 0.069 0.000 1.126 81 R CA 1.599 57.841 56.100 0.237 0.000 0.963 81 R CB -0.843 29.687 30.300 0.384 0.000 0.858 81 R HN 0.394 nan 8.270 nan 0.000 0.435 82 S N -0.078 115.657 115.700 0.059 0.000 2.383 82 S HA -0.076 4.394 4.470 0.000 0.000 0.227 82 S C 2.010 176.602 174.600 -0.014 0.000 1.026 82 S CA 1.112 59.333 58.200 0.036 0.000 0.981 82 S CB -0.127 63.106 63.200 0.055 0.000 0.818 82 S HN 0.493 nan 8.310 nan 0.000 0.472 83 A N 1.710 124.492 122.820 -0.063 0.000 1.902 83 A HA 0.060 4.380 4.320 0.000 0.000 0.217 83 A C 2.236 179.717 177.584 -0.170 0.000 1.181 83 A CA 1.486 53.459 52.037 -0.106 0.000 0.623 83 A CB -0.832 18.064 19.000 -0.174 0.000 0.818 83 A HN 0.587 nan 8.150 nan 0.000 0.443 84 L N -0.124 120.926 121.223 -0.288 0.000 2.141 84 L HA -0.177 4.164 4.340 0.000 0.000 0.209 84 L C 2.577 179.411 176.870 -0.060 0.000 1.094 84 L CA 1.355 56.050 54.840 -0.243 0.000 0.763 84 L CB -0.713 41.094 42.059 -0.420 0.000 0.908 84 L HN 0.592 nan 8.230 nan 0.000 0.437 85 N N 0.825 119.515 118.700 -0.017 0.000 2.149 85 N HA -0.198 4.542 4.740 0.000 0.000 0.188 85 N C 1.916 177.434 175.510 0.014 0.000 1.019 85 N CA 1.174 54.240 53.050 0.026 0.000 0.857 85 N CB 0.192 38.697 38.487 0.030 0.000 0.997 85 N HN 0.344 nan 8.380 nan 0.000 0.426 86 R N 1.010 121.513 120.500 0.004 0.000 2.093 86 R HA 0.051 4.391 4.340 0.000 0.000 0.224 86 R C 0.712 177.022 176.300 0.016 0.000 1.101 86 R CA 0.134 56.241 56.100 0.012 0.000 0.979 86 R CB -1.213 29.096 30.300 0.014 0.000 0.877 86 R HN -0.040 nan 8.270 nan 0.000 0.441 87 K N 2.744 123.149 120.400 0.009 0.000 2.513 87 K HA -0.109 4.211 4.320 0.000 0.000 0.275 87 K C -0.120 176.507 176.600 0.045 0.000 1.025 87 K CA 0.610 56.911 56.287 0.023 0.000 1.125 87 K CB 0.257 32.761 32.500 0.006 0.000 0.843 87 K HN 0.012 nan 8.250 nan 0.000 0.486 88 E N 1.769 122.003 120.200 0.056 0.000 2.301 88 E HA 0.305 4.655 4.350 0.000 0.000 0.275 88 E C 0.752 177.411 176.600 0.099 0.000 1.030 88 E CA 0.558 56.997 56.400 0.064 0.000 0.852 88 E CB 1.388 31.120 29.700 0.053 0.000 1.060 88 E HN 0.754 nan 8.360 nan 0.000 0.401 89 G N 1.778 110.641 108.800 0.105 0.000 2.132 89 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 89 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 89 G C -0.374 174.662 174.900 0.227 0.000 1.000 89 G CA 0.341 45.536 45.100 0.158 0.000 0.693 89 G HN 0.351 nan 8.290 nan 0.000 0.515 90 L N -0.257 121.046 121.223 0.133 0.000 2.513 90 L HA 0.904 5.244 4.340 0.000 0.000 0.261 90 L C -0.351 176.543 176.870 0.039 0.000 0.945 90 L CA -0.700 54.179 54.840 0.064 0.000 0.848 90 L CB 1.607 43.688 42.059 0.037 0.000 1.334 90 L HN 0.576 nan 8.230 nan 0.000 0.407 91 R N 3.569 124.064 120.500 -0.007 0.000 2.774 91 R HA 0.697 5.037 4.340 0.000 0.000 0.272 91 R C -1.874 174.307 176.300 -0.198 0.000 1.000 91 R CA -1.011 55.056 56.100 -0.055 0.000 0.906 91 R CB 1.459 31.722 30.300 -0.062 0.000 1.227 91 R HN 0.536 nan 8.270 nan 0.000 0.468 92 L N 2.444 123.471 121.223 -0.328 0.000 2.361 92 L HA 0.419 4.759 4.340 0.000 0.000 0.278 92 L C 0.377 176.998 176.870 -0.416 0.000 1.113 92 L CA 0.612 55.075 54.840 -0.627 0.000 0.849 92 L CB 1.254 42.966 42.059 -0.578 0.000 1.155 92 L HN 0.944 nan 8.230 nan 0.000 0.452 93 A N 4.316 126.877 122.820 -0.432 0.000 1.938 93 A HA 0.307 4.628 4.320 0.000 0.000 0.207 93 A C 0.660 178.090 177.584 -0.256 0.000 1.292 93 A CA 0.285 52.157 52.037 -0.276 0.000 0.700 93 A CB 0.033 18.898 19.000 -0.225 0.000 0.947 93 A HN 0.666 nan 8.150 nan 0.000 0.476 94 E N -0.830 119.186 120.200 -0.306 0.000 2.393 94 E HA 0.471 4.822 4.350 0.000 0.000 0.265 94 E C -1.697 174.699 176.600 -0.340 0.000 0.941 94 E CA -0.531 55.709 56.400 -0.267 0.000 0.801 94 E CB 1.356 30.919 29.700 -0.227 0.000 1.313 94 E HN 0.138 nan 8.360 nan 0.000 0.435 95 D N 0.697 120.919 120.400 -0.298 0.000 2.668 95 D HA 0.132 4.772 4.640 0.000 0.000 0.247 95 D C -0.509 175.640 176.300 -0.252 0.000 1.268 95 D CA -0.237 53.574 54.000 -0.314 0.000 0.842 95 D CB 0.294 40.929 40.800 -0.275 0.000 1.399 95 D HN 0.088 nan 8.370 nan 0.000 0.530 96 R N 0.781 121.090 120.500 -0.319 0.000 2.568 96 R HA 0.120 4.460 4.340 0.000 0.000 0.288 96 R C 1.487 177.722 176.300 -0.109 0.000 1.077 96 R CA 0.031 55.994 56.100 -0.229 0.000 1.102 96 R CB -0.315 29.773 30.300 -0.353 0.000 1.278 96 R HN 0.328 nan 8.270 nan 0.000 0.560 97 S N 0.755 116.396 115.700 -0.098 0.000 2.447 97 S HA -0.115 4.355 4.470 0.000 0.000 0.233 97 S C 1.484 176.143 174.600 0.098 0.000 1.006 97 S CA 0.663 58.887 58.200 0.039 0.000 0.957 97 S CB -0.006 63.176 63.200 -0.030 0.000 0.773 97 S HN 0.322 nan 8.310 nan 0.000 0.507 98 K N 1.485 121.911 120.400 0.044 0.000 2.410 98 K HA 0.154 4.475 4.320 0.000 0.000 0.200 98 K C -0.176 176.445 176.600 0.035 0.000 1.023 98 K CA -0.175 56.144 56.287 0.053 0.000 1.149 98 K CB -0.186 32.330 32.500 0.026 0.000 0.859 98 K HN 0.401 nan 8.250 nan 0.000 0.514 99 D N 2.115 122.543 120.400 0.045 0.000 2.339 99 D HA 0.088 4.728 4.640 0.000 0.000 0.245 99 D C -1.692 174.622 176.300 0.023 0.000 1.115 99 D CA -1.592 52.433 54.000 0.043 0.000 0.917 99 D CB 1.852 42.701 40.800 0.081 0.000 1.192 99 D HN -0.109 nan 8.370 nan 0.000 0.428 100 P HA -0.078 nan 4.420 nan 0.000 0.212 100 P C 1.044 178.207 177.300 -0.228 0.000 1.180 100 P CA 1.167 64.153 63.100 -0.190 0.000 0.902 100 P CB 0.165 31.658 31.700 -0.344 0.000 0.778 101 H N -1.973 117.131 119.070 0.057 0.000 2.525 101 H HA 0.133 4.690 4.556 0.000 0.000 0.275 101 H C 0.094 175.456 175.328 0.056 0.000 0.984 101 H CA 1.057 57.135 56.048 0.051 0.000 1.264 101 H CB 0.156 29.941 29.762 0.037 0.000 1.432 101 H HN 0.179 nan 8.280 nan 0.000 0.549 102 D N 0.778 121.286 120.400 0.180 0.000 2.714 102 D HA 0.142 4.782 4.640 0.000 0.000 0.264 102 D C -2.785 173.676 176.300 0.269 0.000 1.231 102 D CA -1.670 52.419 54.000 0.149 0.000 0.802 102 D CB 1.232 42.082 40.800 0.084 0.000 1.319 102 D HN -0.002 nan 8.370 nan 0.000 0.528 103 P HA 0.198 nan 4.420 nan 0.000 0.281 103 P C -0.748 176.797 177.300 0.407 0.000 1.252 103 P CA 0.184 63.447 63.100 0.271 0.000 0.778 103 P CB 0.830 32.646 31.700 0.193 0.000 0.895 104 H N 0.160 119.322 119.070 0.152 0.000 2.921 104 H HA 0.450 5.006 4.556 0.000 0.000 0.287 104 H C -1.635 173.747 175.328 0.090 0.000 1.434 104 H CA -0.903 55.269 56.048 0.206 0.000 1.178 104 H CB 0.516 30.374 29.762 0.161 0.000 1.836 104 H HN 0.265 nan 8.280 nan 0.000 0.495 105 K N 0.855 121.263 120.400 0.014 0.000 2.340 105 K HA 0.688 5.008 4.320 0.000 0.000 0.244 105 K C -0.500 176.055 176.600 -0.075 0.000 0.973 105 K CA -0.876 55.261 56.287 -0.250 0.000 0.828 105 K CB 2.432 34.641 32.500 -0.486 0.000 1.226 105 K HN 0.408 nan 8.250 nan 0.000 0.437 106 I N 2.715 123.140 120.570 -0.243 0.000 2.410 106 I HA 0.285 4.455 4.170 0.000 0.000 0.286 106 I C -1.116 174.771 176.117 -0.384 0.000 1.009 106 I CA -0.827 60.367 61.300 -0.178 0.000 1.111 106 I CB 0.797 38.717 38.000 -0.134 0.000 1.262 106 I HN 0.440 nan 8.210 nan 0.000 0.443 107 Y N 4.083 123.983 120.300 -0.667 0.000 2.419 107 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 107 Y C 0.258 175.674 175.900 -0.807 0.000 1.162 107 Y CA -0.648 56.987 58.100 -0.775 0.000 1.174 107 Y CB 1.388 39.289 38.460 -0.932 0.000 1.228 107 Y HN 0.480 nan 8.280 nan 0.000 0.473 108 E N 1.233 121.224 120.200 -0.348 0.000 2.266 108 E HA 0.455 4.805 4.350 0.000 0.000 0.268 108 E C -1.864 174.667 176.600 -0.116 0.000 0.879 108 E CA -0.708 55.582 56.400 -0.183 0.000 0.762 108 E CB 1.069 30.716 29.700 -0.089 0.000 1.199 108 E HN 0.419 nan 8.360 nan 0.000 0.422 109 F N 3.292 123.325 119.950 0.139 0.000 2.404 109 F HA 0.249 4.777 4.527 0.000 0.000 0.345 109 F C 0.727 176.584 175.800 0.095 0.000 1.110 109 F CA -0.245 57.852 58.000 0.161 0.000 1.130 109 F CB 1.221 40.355 39.000 0.224 0.000 1.129 109 F HN 0.343 nan 8.300 nan 0.000 0.500 110 V N 1.085 121.165 119.914 0.276 0.000 5.546 110 V HA 0.657 4.777 4.120 0.000 0.000 0.279 110 V C -0.422 175.755 176.094 0.138 0.000 1.521 110 V CA -0.212 62.182 62.300 0.158 0.000 0.732 110 V CB 0.984 32.864 31.823 0.095 0.000 1.397 110 V HN 0.657 nan 8.190 nan 0.000 0.420 111 N N -1.085 117.670 118.700 0.092 0.000 2.517 111 N HA 0.645 5.385 4.740 0.000 0.000 0.121 111 N C 0.383 175.929 175.510 0.059 0.000 1.776 111 N CA 0.389 53.481 53.050 0.072 0.000 1.255 111 N CB 0.039 38.556 38.487 0.051 0.000 0.954 111 N HN 1.131 nan 8.380 nan 0.000 0.414 112 S N 0.000 115.726 115.700 0.043 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.221 58.200 0.035 0.000 1.107 112 S CB 0.000 63.216 63.200 0.027 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517