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 3dex_1_C DATA FIRST_RESID 12 DATA SEQUENCE THRVQIEYCT QCRWLPRAAW LAQELLTTFE TELTELALKP GTGGVFVVRV DATA SEQUENCE DDEVVWDRRE QGFPEPTAVK RLVRDRV 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 12 T HA 0.000 nan 4.350 nan 0.000 0.000 12 T C 0.000 174.661 174.700 -0.066 0.000 0.000 12 T CA 0.000 62.106 62.100 0.011 0.000 0.000 12 T CB 0.000 68.889 68.868 0.035 0.000 0.000 13 H N 1.548 120.605 119.070 -0.020 0.000 2.466 13 H HA 0.687 5.243 4.556 0.000 0.000 0.338 13 H C -0.068 175.236 175.328 -0.040 0.000 1.091 13 H CA -0.369 55.656 56.048 -0.038 0.000 1.207 13 H CB 1.056 30.783 29.762 -0.059 0.000 1.466 13 H HN 0.011 nan 8.280 nan 0.000 0.493 14 R N 2.374 122.897 120.500 0.039 0.000 2.368 14 R HA 0.542 4.882 4.340 0.000 0.000 0.302 14 R C -1.013 175.288 176.300 0.002 0.000 1.002 14 R CA -0.818 55.289 56.100 0.012 0.000 0.929 14 R CB 1.603 31.895 30.300 -0.012 0.000 1.073 14 R HN 0.294 nan 8.270 nan 0.000 0.464 15 V N 2.673 122.580 119.914 -0.011 0.000 2.823 15 V HA 0.366 4.487 4.120 0.000 0.000 0.312 15 V C -0.551 175.526 176.094 -0.027 0.000 1.072 15 V CA -0.756 61.526 62.300 -0.030 0.000 0.937 15 V CB 1.998 33.790 31.823 -0.051 0.000 1.013 15 V HN 0.711 nan 8.190 nan 0.000 0.430 16 Q N 3.128 122.908 119.800 -0.033 0.000 2.359 16 Q HA 0.693 5.033 4.340 0.000 0.000 0.274 16 Q C -2.037 173.932 176.000 -0.052 0.000 1.074 16 Q CA -0.648 55.137 55.803 -0.030 0.000 0.810 16 Q CB 2.532 31.258 28.738 -0.021 0.000 1.342 16 Q HN 0.755 nan 8.270 nan 0.000 0.427 17 I N 2.904 123.439 120.570 -0.058 0.000 2.439 17 I HA 0.308 4.478 4.170 0.000 0.000 0.285 17 I C -0.735 175.337 176.117 -0.075 0.000 1.021 17 I CA -0.495 60.728 61.300 -0.128 0.000 1.091 17 I CB 1.983 39.887 38.000 -0.159 0.000 1.242 17 I HN 0.623 nan 8.210 nan 0.000 0.439 18 E N 7.432 127.546 120.200 -0.143 0.000 2.092 18 E HA 0.312 4.662 4.350 0.000 0.000 0.271 18 E C -1.651 174.864 176.600 -0.142 0.000 0.919 18 E CA -0.660 55.685 56.400 -0.090 0.000 0.760 18 E CB 0.984 30.636 29.700 -0.080 0.000 1.106 18 E HN 0.476 nan 8.360 nan 0.000 0.408 19 Y N 1.547 121.771 120.300 -0.127 0.000 2.409 19 Y HA 0.414 4.964 4.550 0.000 0.000 0.339 19 Y C -0.277 175.761 175.900 0.229 0.000 1.033 19 Y CA -2.211 55.942 58.100 0.089 0.000 1.094 19 Y CB 0.344 38.925 38.460 0.202 0.000 1.210 19 Y HN 0.413 nan 8.280 nan 0.000 0.456 20 C N 4.298 123.812 119.300 0.358 0.000 2.657 20 C HA 0.139 4.599 4.460 0.000 0.000 0.404 20 C C 1.887 176.864 174.990 -0.022 0.000 1.369 20 C CA 1.040 60.069 59.018 0.019 0.000 1.665 20 C CB -0.891 26.759 27.740 -0.150 0.000 2.453 20 C HN 1.164 nan 8.230 nan 0.000 0.599 21 T N 2.828 117.291 114.554 -0.152 0.000 2.777 21 T HA -0.123 4.227 4.350 0.000 0.000 0.266 21 T C 1.826 176.509 174.700 -0.029 0.000 1.040 21 T CA 1.841 63.915 62.100 -0.044 0.000 1.141 21 T CB -0.162 68.645 68.868 -0.102 0.000 0.868 21 T HN 0.897 nan 8.240 nan 0.000 0.444 22 Q N 0.405 120.144 119.800 -0.101 0.000 2.170 22 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 22 Q C 2.582 178.477 176.000 -0.176 0.000 0.976 22 Q CA 1.182 56.919 55.803 -0.111 0.000 0.858 22 Q CB -1.077 27.592 28.738 -0.115 0.000 0.907 22 Q HN 0.645 nan 8.270 nan 0.000 0.433 23 C N 0.950 120.042 119.300 -0.346 0.000 2.539 23 C HA 0.139 4.599 4.460 0.000 0.000 0.271 23 C C 0.633 175.385 174.990 -0.397 0.000 1.412 23 C CA -0.531 58.120 59.018 -0.611 0.000 1.729 23 C CB -1.014 25.800 27.740 -1.543 0.000 1.739 23 C HN 0.433 nan 8.230 nan 0.000 0.570 24 R N -0.705 119.740 120.500 -0.091 0.000 3.336 24 R HA -0.176 4.164 4.340 0.000 0.000 0.260 24 R C -0.395 176.106 176.300 0.334 0.000 1.032 24 R CA 0.636 56.802 56.100 0.111 0.000 0.693 24 R CB -2.032 28.321 30.300 0.088 0.000 1.134 24 R HN 0.628 nan 8.270 nan 0.000 0.433 25 W N -0.035 121.432 121.300 0.279 0.000 3.239 25 W HA 0.153 4.813 4.660 0.000 0.000 0.368 25 W C 1.706 178.379 176.519 0.257 0.000 1.154 25 W CA -0.759 56.779 57.345 0.321 0.000 1.860 25 W CB -0.418 29.312 29.460 0.451 0.000 1.094 25 W HN 0.204 nan 8.180 nan 0.000 0.643 26 L N 3.126 124.548 121.223 0.332 0.000 1.994 26 L HA -0.069 4.271 4.340 0.000 0.000 0.208 26 L C -0.091 176.754 176.870 -0.042 0.000 1.071 26 L CA 2.382 57.142 54.840 -0.134 0.000 0.745 26 L CB -1.690 40.380 42.059 0.019 0.000 0.892 26 L HN -0.270 nan 8.230 nan 0.000 0.431 27 P HA -0.258 nan 4.420 nan 0.000 0.216 27 P C 1.357 178.760 177.300 0.172 0.000 1.153 27 P CA 2.171 65.335 63.100 0.107 0.000 0.858 27 P CB -0.352 31.413 31.700 0.109 0.000 0.789 28 R N -0.040 120.592 120.500 0.222 0.000 2.148 28 R HA 0.126 4.466 4.340 0.000 0.000 0.223 28 R C 2.284 178.812 176.300 0.381 0.000 1.088 28 R CA 1.196 57.487 56.100 0.319 0.000 0.985 28 R CB -1.275 29.137 30.300 0.187 0.000 0.880 28 R HN 0.018 nan 8.270 nan 0.000 0.451 29 A N 1.854 124.839 122.820 0.276 0.000 1.873 29 A HA 0.056 4.376 4.320 0.000 0.000 0.215 29 A C 2.538 180.130 177.584 0.013 0.000 1.186 29 A CA 1.383 53.508 52.037 0.146 0.000 0.616 29 A CB -0.715 18.156 19.000 -0.214 0.000 0.823 29 A HN 0.496 nan 8.150 nan 0.000 0.442 30 A N -1.287 121.528 122.820 -0.009 0.000 1.933 30 A HA -0.162 4.158 4.320 0.000 0.000 0.218 30 A C 1.976 179.601 177.584 0.068 0.000 1.175 30 A CA 1.686 53.724 52.037 0.002 0.000 0.628 30 A CB -0.904 18.102 19.000 0.011 0.000 0.814 30 A HN 0.935 nan 8.150 nan 0.000 0.444 31 W N 0.409 121.702 121.300 -0.012 0.000 2.355 31 W HA -0.128 4.532 4.660 0.000 0.000 0.309 31 W C 1.724 178.239 176.519 -0.008 0.000 1.206 31 W CA 1.583 58.926 57.345 -0.004 0.000 1.284 31 W CB -0.557 28.909 29.460 0.010 0.000 1.145 31 W HN 0.230 nan 8.180 nan 0.000 0.502 32 L N 0.870 121.786 121.223 -0.513 0.000 2.083 32 L HA -0.190 4.150 4.340 0.000 0.000 0.209 32 L C 2.554 179.166 176.870 -0.430 0.000 1.083 32 L CA 1.847 56.226 54.840 -0.768 0.000 0.752 32 L CB -1.086 40.740 42.059 -0.388 0.000 0.899 32 L HN 0.183 nan 8.230 nan 0.000 0.433 33 A N -0.821 121.860 122.820 -0.231 0.000 1.908 33 A HA -0.316 4.004 4.320 0.000 0.000 0.218 33 A C 2.168 179.668 177.584 -0.140 0.000 1.181 33 A CA 1.985 53.936 52.037 -0.144 0.000 0.627 33 A CB -0.586 18.362 19.000 -0.086 0.000 0.818 33 A HN 0.563 nan 8.150 nan 0.000 0.445 34 Q N -0.922 118.785 119.800 -0.155 0.000 2.079 34 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 34 Q C 1.987 177.889 176.000 -0.164 0.000 0.974 34 Q CA 1.396 57.130 55.803 -0.114 0.000 0.840 34 Q CB -0.076 28.630 28.738 -0.054 0.000 0.898 34 Q HN 0.651 nan 8.270 nan 0.000 0.430 35 E N 0.402 120.412 120.200 -0.316 0.000 2.038 35 E HA -0.193 4.157 4.350 0.000 0.000 0.195 35 E C 2.134 178.616 176.600 -0.196 0.000 1.000 35 E CA 1.056 57.272 56.400 -0.308 0.000 0.803 35 E CB -0.228 29.139 29.700 -0.555 0.000 0.750 35 E HN 0.426 nan 8.360 nan 0.000 0.448 36 L N 0.400 121.529 121.223 -0.156 0.000 2.093 36 L HA -0.132 4.208 4.340 0.000 0.000 0.208 36 L C 2.647 179.566 176.870 0.081 0.000 1.085 36 L CA 0.659 55.521 54.840 0.037 0.000 0.755 36 L CB -0.360 41.718 42.059 0.032 0.000 0.904 36 L HN 0.080 nan 8.230 nan 0.000 0.435 37 L N -0.835 120.386 121.223 -0.004 0.000 2.217 37 L HA -0.166 4.175 4.340 0.000 0.000 0.211 37 L C 2.668 179.525 176.870 -0.021 0.000 1.107 37 L CA 1.286 56.132 54.840 0.010 0.000 0.783 37 L CB -0.374 41.678 42.059 -0.012 0.000 0.919 37 L HN 0.287 nan 8.230 nan 0.000 0.442 38 T N -2.043 112.471 114.554 -0.067 0.000 2.978 38 T HA -0.106 4.244 4.350 0.000 0.000 0.262 38 T C 1.754 176.363 174.700 -0.152 0.000 1.063 38 T CA 1.671 63.719 62.100 -0.087 0.000 1.140 38 T CB 0.067 68.886 68.868 -0.081 0.000 0.886 38 T HN 0.240 nan 8.240 nan 0.000 0.470 39 T N 0.473 114.876 114.554 -0.252 0.000 2.978 39 T HA 0.214 4.564 4.350 0.000 0.000 0.262 39 T C 0.475 174.766 174.700 -0.681 0.000 1.063 39 T CA 0.617 62.401 62.100 -0.527 0.000 1.140 39 T CB -0.145 68.256 68.868 -0.779 0.000 0.886 39 T HN 0.445 nan 8.240 nan 0.000 0.470 40 F N 1.294 121.208 119.950 -0.061 0.000 2.855 40 F HA 0.286 4.813 4.527 0.000 0.000 0.317 40 F C 1.528 177.303 175.800 -0.042 0.000 1.169 40 F CA -0.786 57.180 58.000 -0.056 0.000 1.299 40 F CB -0.005 38.955 39.000 -0.068 0.000 0.962 40 F HN 0.162 nan 8.300 nan 0.000 0.506 41 E N -0.605 119.632 120.200 0.062 0.000 2.118 41 E HA -0.243 4.107 4.350 0.000 0.000 0.195 41 E C 2.094 178.723 176.600 0.049 0.000 0.992 41 E CA 1.935 58.361 56.400 0.043 0.000 0.804 41 E CB -0.607 29.096 29.700 0.004 0.000 0.741 41 E HN 0.265 nan 8.360 nan 0.000 0.458 42 T N -1.470 113.112 114.554 0.047 0.000 3.088 42 T HA 0.025 4.375 4.350 0.000 0.000 0.259 42 T C 1.013 175.751 174.700 0.064 0.000 1.122 42 T CA 0.966 63.092 62.100 0.044 0.000 1.095 42 T CB -0.044 68.839 68.868 0.026 0.000 0.930 42 T HN 0.170 nan 8.240 nan 0.000 0.508 43 E N 0.068 120.324 120.200 0.093 0.000 2.490 43 E HA 0.402 4.752 4.350 0.000 0.000 0.209 43 E C -0.142 176.515 176.600 0.095 0.000 0.971 43 E CA 0.011 56.460 56.400 0.082 0.000 0.988 43 E CB 0.556 30.283 29.700 0.046 0.000 1.029 43 E HN 0.474 nan 8.360 nan 0.000 0.496 44 L N 0.692 121.971 121.223 0.093 0.000 2.295 44 L HA 0.306 4.646 4.340 0.000 0.000 0.285 44 L C 1.348 178.255 176.870 0.060 0.000 1.035 44 L CA -0.241 54.647 54.840 0.080 0.000 0.806 44 L CB 1.686 43.785 42.059 0.067 0.000 1.214 44 L HN 0.009 nan 8.230 nan 0.000 0.426 45 T N 1.524 116.110 114.554 0.052 0.000 2.942 45 T HA 0.004 4.354 4.350 0.000 0.000 0.265 45 T C 0.320 175.032 174.700 0.021 0.000 1.062 45 T CA 0.965 63.083 62.100 0.030 0.000 1.139 45 T CB 0.152 69.029 68.868 0.016 0.000 0.883 45 T HN 0.807 nan 8.240 nan 0.000 0.468 46 E N -0.842 119.370 120.200 0.020 0.000 2.389 46 E HA 0.401 4.752 4.350 0.000 0.000 0.281 46 E C -1.956 174.649 176.600 0.008 0.000 1.111 46 E CA -0.962 55.445 56.400 0.012 0.000 0.869 46 E CB 0.409 30.114 29.700 0.007 0.000 1.259 46 E HN 0.194 nan 8.360 nan 0.000 0.434 47 L N 1.477 122.702 121.223 0.002 0.000 2.376 47 L HA 0.876 5.216 4.340 0.000 0.000 0.275 47 L C -1.352 175.515 176.870 -0.006 0.000 0.987 47 L CA -0.517 54.319 54.840 -0.007 0.000 0.828 47 L CB 1.535 43.586 42.059 -0.013 0.000 1.249 47 L HN 0.861 nan 8.230 nan 0.000 0.409 48 A N 5.589 128.406 122.820 -0.005 0.000 2.340 48 A HA 0.790 5.111 4.320 0.000 0.000 0.331 48 A C -1.240 176.355 177.584 0.017 0.000 1.140 48 A CA -0.607 51.434 52.037 0.007 0.000 0.801 48 A CB 1.258 20.263 19.000 0.009 0.000 1.234 48 A HN 0.709 nan 8.150 nan 0.000 0.469 49 L N 1.871 123.123 121.223 0.049 0.000 2.298 49 L HA 0.471 4.811 4.340 0.000 0.000 0.284 49 L C 0.191 177.173 176.870 0.186 0.000 1.013 49 L CA -0.293 54.619 54.840 0.119 0.000 0.824 49 L CB 1.527 43.639 42.059 0.087 0.000 1.221 49 L HN 0.756 nan 8.230 nan 0.000 0.418 50 K N 5.552 126.053 120.400 0.168 0.000 2.339 50 K HA 0.481 4.801 4.320 0.000 0.000 0.264 50 K C -2.590 173.940 176.600 -0.116 0.000 0.986 50 K CA -1.753 54.566 56.287 0.052 0.000 0.866 50 K CB 1.670 34.166 32.500 -0.008 0.000 1.103 50 K HN 0.132 nan 8.250 nan 0.000 0.441 51 P HA 0.052 nan 4.420 nan 0.000 0.267 51 P C -0.549 176.517 177.300 -0.391 0.000 1.205 51 P CA -0.021 62.736 63.100 -0.570 0.000 0.765 51 P CB 1.175 32.734 31.700 -0.236 0.000 0.828 52 G N 1.575 110.102 108.800 -0.455 0.000 2.735 52 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 52 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 52 G C 0.405 175.212 174.900 -0.155 0.000 1.279 52 G CA -0.372 44.596 45.100 -0.220 0.000 1.019 52 G HN 0.325 nan 8.290 nan 0.000 0.497 53 T N -0.118 114.383 114.554 -0.088 0.000 3.407 53 T HA 0.328 4.678 4.350 0.000 0.000 0.204 53 T C 1.041 175.698 174.700 -0.071 0.000 0.879 53 T CA 0.997 63.057 62.100 -0.067 0.000 2.438 53 T CB -0.542 68.302 68.868 -0.039 0.000 1.594 53 T HN 0.817 nan 8.240 nan 0.000 0.353 54 G N -1.245 107.528 108.800 -0.045 0.000 2.544 54 G HA2 0.475 4.435 3.960 0.000 0.000 0.313 54 G HA3 0.475 4.435 3.960 0.000 0.000 0.313 54 G C 0.768 175.656 174.900 -0.019 0.000 1.316 54 G CA -0.021 45.042 45.100 -0.062 0.000 0.944 54 G HN 1.009 nan 8.290 nan 0.000 0.489 55 G N 0.468 109.218 108.800 -0.083 0.000 2.205 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.269 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.269 55 G C 0.551 175.669 174.900 0.363 0.000 0.977 55 G CA 0.574 45.715 45.100 0.069 0.000 0.652 55 G HN 1.291 nan 8.290 nan 0.000 0.539 56 V N 0.086 120.162 119.914 0.271 0.000 2.555 56 V HA 0.570 4.690 4.120 0.000 0.000 0.286 56 V C 0.030 176.428 176.094 0.508 0.000 1.044 56 V CA 0.377 62.861 62.300 0.307 0.000 1.026 56 V CB 1.194 33.094 31.823 0.129 0.000 0.981 56 V HN 0.399 nan 8.190 nan 0.000 0.480 57 F N 5.660 125.793 119.950 0.305 0.000 3.228 57 F HA 0.575 5.102 4.527 0.000 0.000 0.385 57 F C -0.720 175.191 175.800 0.186 0.000 1.247 57 F CA -0.485 57.666 58.000 0.252 0.000 1.211 57 F CB 1.405 40.484 39.000 0.132 0.000 1.719 57 F HN 0.383 nan 8.300 nan 0.000 0.630 58 V N 5.587 125.472 119.914 -0.047 0.000 2.823 58 V HA 0.853 4.973 4.120 0.000 0.000 0.312 58 V C -1.818 174.253 176.094 -0.039 0.000 1.072 58 V CA -0.525 61.818 62.300 0.071 0.000 0.937 58 V CB 2.287 34.156 31.823 0.077 0.000 1.013 58 V HN 0.285 nan 8.190 nan 0.000 0.430 59 V N 6.547 126.510 119.914 0.081 0.000 2.459 59 V HA 0.654 4.774 4.120 0.000 0.000 0.295 59 V C 0.052 176.168 176.094 0.038 0.000 1.029 59 V CA -0.613 61.700 62.300 0.021 0.000 0.874 59 V CB 1.638 33.487 31.823 0.043 0.000 0.985 59 V HN 0.957 nan 8.190 nan 0.000 0.438 60 R N 2.663 123.161 120.500 -0.003 0.000 2.637 60 R HA 0.807 5.147 4.340 0.000 0.000 0.291 60 R C -1.608 174.683 176.300 -0.015 0.000 0.963 60 R CA -0.610 55.489 56.100 -0.001 0.000 0.901 60 R CB 2.380 32.676 30.300 -0.007 0.000 1.160 60 R HN 0.532 nan 8.270 nan 0.000 0.457 61 V N 3.783 123.690 119.914 -0.011 0.000 2.443 61 V HA 0.159 4.279 4.120 0.000 0.000 0.293 61 V C -0.678 175.418 176.094 0.002 0.000 1.021 61 V CA -0.696 61.594 62.300 -0.017 0.000 0.848 61 V CB 1.585 33.383 31.823 -0.041 0.000 0.998 61 V HN 0.885 nan 8.190 nan 0.000 0.424 62 D N 3.841 124.242 120.400 0.002 0.000 2.699 62 D HA -0.188 4.452 4.640 0.000 0.000 0.239 62 D C 0.745 177.036 176.300 -0.015 0.000 1.136 62 D CA 1.329 55.322 54.000 -0.012 0.000 0.668 62 D CB -0.694 40.100 40.800 -0.009 0.000 1.060 62 D HN 0.974 nan 8.370 nan 0.000 0.429 63 D N -1.589 118.803 120.400 -0.013 0.000 2.837 63 D HA -0.217 4.423 4.640 0.000 0.000 0.195 63 D C 0.073 176.369 176.300 -0.007 0.000 1.033 63 D CA 1.440 55.433 54.000 -0.012 0.000 1.021 63 D CB -0.610 40.181 40.800 -0.015 0.000 1.101 63 D HN 0.559 nan 8.370 nan 0.000 0.431 64 E N 0.789 120.987 120.200 -0.004 0.000 2.146 64 E HA 0.363 4.713 4.350 0.000 0.000 0.282 64 E C -0.095 176.509 176.600 0.007 0.000 0.989 64 E CA -0.421 55.979 56.400 0.000 0.000 0.799 64 E CB 2.589 32.290 29.700 0.001 0.000 1.088 64 E HN -0.004 nan 8.360 nan 0.000 0.397 65 V N 5.178 125.098 119.914 0.010 0.000 2.485 65 V HA -0.032 4.089 4.120 0.000 0.000 0.287 65 V C 0.437 176.551 176.094 0.033 0.000 1.022 65 V CA 0.541 62.855 62.300 0.023 0.000 1.067 65 V CB 0.844 32.679 31.823 0.020 0.000 0.967 65 V HN 0.634 nan 8.190 nan 0.000 0.479 66 V N 7.253 127.208 119.914 0.067 0.000 3.523 66 V HA 0.303 4.423 4.120 0.000 0.000 0.255 66 V C 0.272 176.482 176.094 0.194 0.000 1.226 66 V CA 0.149 62.507 62.300 0.096 0.000 1.092 66 V CB 0.607 32.479 31.823 0.083 0.000 0.817 66 V HN 0.864 nan 8.190 nan 0.000 0.458 67 W N 0.730 122.026 121.300 -0.006 0.000 3.211 67 W HA 0.460 5.120 4.660 0.000 0.000 0.335 67 W C -2.391 174.149 176.519 0.035 0.000 1.113 67 W CA -0.613 56.740 57.345 0.013 0.000 1.235 67 W CB 1.954 31.422 29.460 0.013 0.000 1.365 67 W HN 0.005 nan 8.180 nan 0.000 0.476 68 D N 4.905 125.233 120.400 -0.120 0.000 2.593 68 D HA 0.240 4.880 4.640 0.000 0.000 0.251 68 D C 1.019 177.327 176.300 0.013 0.000 1.140 68 D CA -0.274 53.753 54.000 0.046 0.000 0.855 68 D CB 2.175 42.964 40.800 -0.018 0.000 1.267 68 D HN 0.551 nan 8.370 nan 0.000 0.532 69 R N 2.741 123.405 120.500 0.272 0.000 2.097 69 R HA -0.194 4.146 4.340 0.000 0.000 0.236 69 R C 0.951 177.325 176.300 0.122 0.000 1.135 69 R CA 1.577 57.829 56.100 0.254 0.000 0.934 69 R CB 0.056 30.532 30.300 0.293 0.000 0.846 69 R HN 0.311 nan 8.270 nan 0.000 0.431 70 R N 0.308 120.881 120.500 0.121 0.000 3.441 70 R HA 0.027 4.368 4.340 0.000 0.000 0.225 70 R C 0.604 176.913 176.300 0.014 0.000 1.756 70 R CA 0.954 57.102 56.100 0.080 0.000 1.504 70 R CB -0.056 30.303 30.300 0.099 0.000 1.183 70 R HN 0.470 nan 8.270 nan 0.000 0.567 71 E N -0.236 119.936 120.200 -0.047 0.000 2.629 71 E HA 0.012 4.362 4.350 0.000 0.000 0.196 71 E C 0.725 177.207 176.600 -0.196 0.000 0.977 71 E CA 0.028 56.362 56.400 -0.110 0.000 1.663 71 E CB 0.353 29.974 29.700 -0.133 0.000 2.258 71 E HN 0.391 nan 8.360 nan 0.000 1.079 72 Q N 0.136 119.753 119.800 -0.305 0.000 2.103 72 Q HA 0.393 4.733 4.340 0.000 0.000 0.219 72 Q C 0.574 176.503 176.000 -0.119 0.000 0.784 72 Q CA -0.102 55.436 55.803 -0.443 0.000 1.014 72 Q CB 2.194 30.202 28.738 -1.217 0.000 1.183 72 Q HN 0.288 nan 8.270 nan 0.000 0.469 73 G N 2.328 111.158 108.800 0.050 0.000 2.645 73 G HA2 -0.337 3.623 3.960 0.000 0.000 0.239 73 G HA3 -0.337 3.623 3.960 0.000 0.000 0.239 73 G C -0.530 174.604 174.900 0.389 0.000 1.331 73 G CA -0.431 44.797 45.100 0.214 0.000 0.890 73 G HN 0.298 nan 8.290 nan 0.000 0.572 74 F N 3.794 123.840 119.950 0.160 0.000 2.607 74 F HA 0.424 4.951 4.527 0.000 0.000 0.374 74 F C -0.689 175.142 175.800 0.051 0.000 1.104 74 F CA -0.648 57.354 58.000 0.004 0.000 1.296 74 F CB 0.689 39.637 39.000 -0.086 0.000 1.085 74 F HN 0.307 nan 8.300 nan 0.000 0.584 75 P HA -0.069 nan 4.420 nan 0.000 0.249 75 P C -0.508 176.312 177.300 -0.800 0.000 1.737 75 P CA 0.034 62.349 63.100 -1.309 0.000 1.128 75 P CB 0.086 31.070 31.700 -1.194 0.000 1.942 76 E N 4.821 124.841 120.200 -0.300 0.000 2.493 76 E HA -0.045 4.305 4.350 0.000 0.000 0.255 76 E C -1.028 175.517 176.600 -0.091 0.000 0.999 76 E CA -1.458 54.981 56.400 0.066 0.000 0.934 76 E CB 0.789 30.582 29.700 0.154 0.000 0.940 76 E HN 0.259 nan 8.360 nan 0.000 0.473 77 P HA -0.261 nan 4.420 nan 0.000 0.218 77 P C 1.173 178.437 177.300 -0.060 0.000 1.165 77 P CA 1.851 64.917 63.100 -0.056 0.000 0.922 77 P CB -0.037 31.726 31.700 0.105 0.000 0.794 78 T N 0.336 114.895 114.554 0.008 0.000 2.622 78 T HA -0.136 4.214 4.350 0.000 0.000 0.266 78 T C 2.151 176.867 174.700 0.027 0.000 1.047 78 T CA 2.131 64.243 62.100 0.020 0.000 1.159 78 T CB -1.163 67.731 68.868 0.043 0.000 0.863 78 T HN 0.182 nan 8.240 nan 0.000 0.422 79 A N 0.874 123.719 122.820 0.042 0.000 1.884 79 A HA -0.126 4.194 4.320 0.000 0.000 0.219 79 A C 2.608 180.248 177.584 0.093 0.000 1.197 79 A CA 2.090 54.198 52.037 0.118 0.000 0.637 79 A CB -1.315 17.825 19.000 0.233 0.000 0.827 79 A HN 0.369 nan 8.150 nan 0.000 0.450 80 V N -0.247 119.579 119.914 -0.147 0.000 2.515 80 V HA -0.186 3.934 4.120 0.000 0.000 0.250 80 V C 2.234 178.312 176.094 -0.028 0.000 1.058 80 V CA 2.548 64.742 62.300 -0.177 0.000 1.064 80 V CB -0.561 30.928 31.823 -0.557 0.000 0.675 80 V HN 0.594 nan 8.190 nan 0.000 0.461 81 K N -0.593 119.811 120.400 0.007 0.000 2.148 81 K HA -0.133 4.187 4.320 0.000 0.000 0.204 81 K C 2.345 179.065 176.600 0.199 0.000 1.050 81 K CA 1.307 57.689 56.287 0.158 0.000 0.942 81 K CB -0.103 32.462 32.500 0.109 0.000 0.724 81 K HN 0.341 nan 8.250 nan 0.000 0.446 82 R N 0.344 120.917 120.500 0.121 0.000 2.073 82 R HA -0.050 4.290 4.340 0.000 0.000 0.229 82 R C 1.970 178.322 176.300 0.086 0.000 1.120 82 R CA 0.857 57.024 56.100 0.112 0.000 0.967 82 R CB -0.110 30.246 30.300 0.092 0.000 0.862 82 R HN 0.002 nan 8.270 nan 0.000 0.436 83 L N -0.506 120.772 121.223 0.092 0.000 2.141 83 L HA -0.102 4.238 4.340 0.000 0.000 0.209 83 L C 1.989 178.857 176.870 -0.004 0.000 1.094 83 L CA 1.237 56.121 54.840 0.074 0.000 0.763 83 L CB -0.319 41.833 42.059 0.154 0.000 0.908 83 L HN 0.006 nan 8.230 nan 0.000 0.437 84 V N -0.780 119.099 119.914 -0.058 0.000 2.488 84 V HA -0.175 3.945 4.120 0.000 0.000 0.246 84 V C 2.678 178.529 176.094 -0.405 0.000 1.046 84 V CA 1.314 63.458 62.300 -0.260 0.000 1.053 84 V CB -0.545 31.041 31.823 -0.394 0.000 0.679 84 V HN 0.438 nan 8.190 nan 0.000 0.458 85 R N 0.311 120.689 120.500 -0.202 0.000 2.092 85 R HA -0.174 4.166 4.340 0.000 0.000 0.231 85 R C 1.778 178.033 176.300 -0.075 0.000 1.119 85 R CA 1.834 57.893 56.100 -0.069 0.000 0.970 85 R CB -0.293 30.144 30.300 0.229 0.000 0.864 85 R HN 0.450 nan 8.270 nan 0.000 0.440 86 D N 0.174 120.548 120.400 -0.043 0.000 2.310 86 D HA -0.106 4.534 4.640 0.000 0.000 0.212 86 D C 1.595 177.863 176.300 -0.053 0.000 0.965 86 D CA 0.710 54.693 54.000 -0.029 0.000 0.879 86 D CB 0.054 40.853 40.800 -0.002 0.000 0.921 86 D HN 0.181 nan 8.370 nan 0.000 0.510 87 R N 0.014 120.454 120.500 -0.101 0.000 2.246 87 R HA 0.146 4.486 4.340 0.000 0.000 0.199 87 R C 0.729 176.947 176.300 -0.137 0.000 0.984 87 R CA 0.174 56.224 56.100 -0.083 0.000 1.015 87 R CB -0.010 30.239 30.300 -0.085 0.000 0.930 87 R HN 0.098 nan 8.270 nan 0.000 0.475 88 V N 0.000 119.755 119.914 -0.265 0.000 0.000 88 V HA 0.000 4.120 4.120 0.000 0.000 0.000 88 V CA 0.000 62.044 62.300 -0.427 0.000 0.000 88 V CB 0.000 31.399 31.823 -0.706 0.000 0.000 88 V HN 0.000 nan 8.190 nan 0.000 0.000