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 1tgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFRN LEENccVRPL YIDFRQDLGW KWVHEPKGYY ANFcSGPcPY DATA SEQUENCE LRSADTTHST VLGLYNTLNP EASASPCcVP QDLEPLTILY YVGRTPKVEQ DATA SEQUENCE LSNMVVKScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.441 177.584 -0.238 0.000 1.274 1 A CA 0.000 51.937 52.037 -0.166 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 2 L N 1.072 122.152 121.223 -0.238 0.000 2.281 2 L HA 0.659 4.999 4.340 -0.000 0.000 0.285 2 L C -0.338 176.442 176.870 -0.149 0.000 1.074 2 L CA -0.081 54.601 54.840 -0.263 0.000 0.817 2 L CB -0.576 41.361 42.059 -0.204 0.000 1.168 2 L HN 0.929 nan 8.230 nan 0.000 0.434 3 D N 0.591 120.916 120.400 -0.124 0.000 2.727 3 D HA 0.491 5.130 4.640 -0.000 0.000 0.264 3 D C 1.183 177.350 176.300 -0.222 0.000 1.101 3 D CA -0.037 53.879 54.000 -0.140 0.000 1.122 3 D CB 0.698 41.434 40.800 -0.108 0.000 1.390 3 D HN 0.509 nan 8.370 nan 0.000 0.606 4 T N -1.173 113.159 114.554 -0.371 0.000 2.502 4 T HA -0.325 4.025 4.350 -0.000 0.000 0.258 4 T C 1.618 176.021 174.700 -0.495 0.000 1.146 4 T CA 1.906 63.517 62.100 -0.815 0.000 1.208 4 T CB -1.387 67.109 68.868 -0.619 0.000 0.864 4 T HN 0.720 nan 8.240 nan 0.000 0.402 5 N N 0.604 119.197 118.700 -0.178 0.000 2.182 5 N HA -0.350 4.390 4.740 -0.000 0.000 0.200 5 N C 1.699 177.234 175.510 0.043 0.000 0.989 5 N CA 2.154 55.198 53.050 -0.009 0.000 0.907 5 N CB -0.679 37.816 38.487 0.014 0.000 1.048 5 N HN 0.695 nan 8.380 nan 0.000 0.494 6 Y N 0.382 120.618 120.300 -0.107 0.000 2.170 6 Y HA 0.009 4.559 4.550 -0.000 0.000 0.280 6 Y C 2.442 178.314 175.900 -0.046 0.000 1.097 6 Y CA 1.454 59.516 58.100 -0.064 0.000 1.087 6 Y CB -0.842 37.572 38.460 -0.076 0.000 1.016 6 Y HN 0.226 nan 8.280 nan 0.000 0.485 7 c N 1.187 119.884 118.600 0.161 0.000 2.393 7 c HA -0.201 4.369 4.570 -0.000 0.000 0.292 7 c C 2.485 176.666 174.090 0.152 0.000 1.347 7 c CA 0.832 57.197 56.329 0.061 0.000 1.810 7 c CB -2.006 40.498 42.510 -0.010 0.000 1.899 7 c HN 0.588 nan 8.230 nan 0.000 0.532 8 F N 0.846 120.758 119.950 -0.062 0.000 2.317 8 F HA 0.088 4.615 4.527 -0.000 0.000 0.290 8 F C 2.459 178.196 175.800 -0.105 0.000 1.075 8 F CA 0.818 58.773 58.000 -0.074 0.000 1.380 8 F CB -1.130 37.838 39.000 -0.053 0.000 1.093 8 F HN 0.134 nan 8.300 nan 0.000 0.524 9 R N 0.746 121.281 120.500 0.057 0.000 2.073 9 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 9 R C 0.359 176.603 176.300 -0.093 0.000 1.134 9 R CA 1.349 57.430 56.100 -0.032 0.000 0.952 9 R CB -0.529 29.730 30.300 -0.068 0.000 0.850 9 R HN 0.299 nan 8.270 nan 0.000 0.433 10 N N 0.934 119.514 118.700 -0.200 0.000 2.361 10 N HA 0.206 4.946 4.740 -0.000 0.000 0.302 10 N C -1.056 174.357 175.510 -0.162 0.000 1.074 10 N CA -0.553 52.366 53.050 -0.218 0.000 0.850 10 N CB 1.811 40.079 38.487 -0.366 0.000 1.228 10 N HN -0.150 nan 8.380 nan 0.000 0.491 11 L N 0.549 121.719 121.223 -0.089 0.000 2.350 11 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 11 L C 0.449 177.301 176.870 -0.030 0.000 1.099 11 L CA 0.002 54.819 54.840 -0.039 0.000 0.808 11 L CB 0.238 42.283 42.059 -0.024 0.000 1.149 11 L HN 0.661 nan 8.230 nan 0.000 0.442 12 E N 0.125 120.327 120.200 0.002 0.000 2.308 12 E HA 0.196 4.545 4.350 -0.000 0.000 0.275 12 E C 0.098 176.709 176.600 0.019 0.000 0.890 12 E CA -0.366 56.047 56.400 0.023 0.000 0.754 12 E CB 1.787 31.529 29.700 0.070 0.000 1.207 12 E HN 0.633 nan 8.360 nan 0.000 0.426 13 E N 2.471 122.681 120.200 0.017 0.000 2.072 13 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 13 E C -0.058 176.548 176.600 0.011 0.000 0.982 13 E CA 0.579 56.986 56.400 0.012 0.000 0.803 13 E CB 0.246 29.954 29.700 0.014 0.000 0.755 13 E HN 0.373 nan 8.360 nan 0.000 0.453 14 N N 0.576 119.288 118.700 0.018 0.000 2.444 14 N HA -0.039 4.701 4.740 -0.000 0.000 0.255 14 N C -0.611 174.904 175.510 0.008 0.000 1.255 14 N CA -0.117 52.941 53.050 0.015 0.000 0.933 14 N CB 0.391 38.889 38.487 0.019 0.000 1.143 14 N HN 0.183 nan 8.380 nan 0.000 0.453 15 c N 1.258 119.855 118.600 -0.005 0.000 1.362 15 c HA -0.071 4.499 4.570 -0.000 0.000 0.472 15 c C 0.598 174.676 174.090 -0.020 0.000 1.439 15 c CA -0.124 56.192 56.329 -0.022 0.000 1.692 15 c CB -2.244 40.252 42.510 -0.023 0.000 3.104 15 c HN 0.602 nan 8.230 nan 0.000 0.586 16 c N 4.847 123.422 118.600 -0.042 0.000 3.320 16 c HA 0.590 5.160 4.570 -0.000 0.000 0.335 16 c C -0.404 173.633 174.090 -0.089 0.000 1.430 16 c CA -0.684 55.629 56.329 -0.026 0.000 1.271 16 c CB 1.492 44.026 42.510 0.041 0.000 1.609 16 c HN 0.795 nan 8.230 nan 0.000 0.457 17 V N 4.267 124.121 119.914 -0.100 0.000 2.530 17 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 17 V C -0.104 175.999 176.094 0.014 0.000 1.048 17 V CA -0.226 61.995 62.300 -0.131 0.000 0.997 17 V CB 0.820 32.485 31.823 -0.263 0.000 0.987 17 V HN 0.660 nan 8.190 nan 0.000 0.477 18 R N 5.652 126.093 120.500 -0.099 0.000 2.460 18 R HA 0.502 4.842 4.340 -0.000 0.000 0.303 18 R C -2.735 173.742 176.300 0.294 0.000 0.968 18 R CA -2.662 53.441 56.100 0.006 0.000 0.889 18 R CB 1.536 31.535 30.300 -0.501 0.000 1.123 18 R HN 0.412 nan 8.270 nan 0.000 0.455 19 P HA 0.296 nan 4.420 nan 0.000 0.278 19 P C -0.640 176.867 177.300 0.345 0.000 1.238 19 P CA -0.321 62.948 63.100 0.282 0.000 0.794 19 P CB 1.462 33.070 31.700 -0.152 0.000 0.955 20 L N 3.552 124.997 121.223 0.370 0.000 2.562 20 L HA 0.334 4.674 4.340 -0.000 0.000 0.266 20 L C -1.638 175.303 176.870 0.117 0.000 0.949 20 L CA -0.993 53.977 54.840 0.216 0.000 0.879 20 L CB 2.041 44.140 42.059 0.066 0.000 1.278 20 L HN 0.370 nan 8.230 nan 0.000 0.404 21 Y N 5.690 125.912 120.300 -0.131 0.000 2.335 21 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 21 Y C -0.564 175.047 175.900 -0.482 0.000 0.987 21 Y CA -0.439 57.335 58.100 -0.543 0.000 1.140 21 Y CB 0.944 38.987 38.460 -0.695 0.000 1.173 21 Y HN 0.368 nan 8.280 nan 0.000 0.486 22 I N 5.541 125.566 120.570 -0.909 0.000 2.562 22 I HA 0.254 4.424 4.170 -0.000 0.000 0.301 22 I C -0.842 174.850 176.117 -0.708 0.000 1.003 22 I CA -0.915 59.971 61.300 -0.691 0.000 1.127 22 I CB 1.875 39.377 38.000 -0.829 0.000 1.304 22 I HN 0.537 nan 8.210 nan 0.000 0.446 23 D N 5.037 125.235 120.400 -0.337 0.000 2.461 23 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 23 D C 0.691 176.892 176.300 -0.164 0.000 1.094 23 D CA -0.497 53.435 54.000 -0.114 0.000 0.868 23 D CB 0.861 41.709 40.800 0.079 0.000 1.062 23 D HN 0.299 nan 8.370 nan 0.000 0.530 24 F N 2.479 122.349 119.950 -0.134 0.000 2.048 24 F HA -0.285 4.242 4.527 -0.000 0.000 0.296 24 F C 2.655 178.405 175.800 -0.084 0.000 1.109 24 F CA 1.436 59.334 58.000 -0.169 0.000 1.214 24 F CB -0.426 38.510 39.000 -0.106 0.000 0.963 24 F HN 0.378 nan 8.300 nan 0.000 0.491 25 R N 1.325 121.929 120.500 0.173 0.000 2.103 25 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 25 R C 1.289 177.631 176.300 0.071 0.000 1.132 25 R CA 1.789 57.958 56.100 0.116 0.000 0.925 25 R CB -0.825 29.524 30.300 0.082 0.000 0.842 25 R HN 0.412 nan 8.270 nan 0.000 0.430 26 Q N 0.770 120.587 119.800 0.030 0.000 2.418 26 Q HA -0.023 4.317 4.340 -0.000 0.000 0.178 26 Q C 0.019 175.997 176.000 -0.038 0.000 1.141 26 Q CA 0.196 56.000 55.803 0.002 0.000 1.190 26 Q CB -0.243 28.489 28.738 -0.011 0.000 1.658 26 Q HN 0.475 nan 8.270 nan 0.000 0.626 27 D N 0.279 120.643 120.400 -0.059 0.000 3.634 27 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 27 D C 0.265 176.469 176.300 -0.160 0.000 1.217 27 D CA 0.783 54.725 54.000 -0.097 0.000 0.617 27 D CB -0.333 40.397 40.800 -0.117 0.000 1.035 27 D HN 0.452 nan 8.370 nan 0.000 0.445 28 L N -1.174 119.973 121.223 -0.126 0.000 1.322 28 L HA 0.089 4.429 4.340 -0.000 0.000 0.115 28 L C 1.203 178.058 176.870 -0.026 0.000 1.369 28 L CA 1.153 55.852 54.840 -0.235 0.000 1.220 28 L CB -0.958 40.803 42.059 -0.496 0.000 2.513 28 L HN 0.684 nan 8.230 nan 0.000 0.472 29 G N 1.060 109.904 108.800 0.074 0.000 2.324 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 29 G C -0.774 174.464 174.900 0.564 0.000 1.079 29 G CA 0.444 45.693 45.100 0.249 0.000 1.026 29 G HN 0.179 nan 8.290 nan 0.000 0.506 30 W N -0.027 121.386 121.300 0.189 0.000 2.294 30 W HA 0.717 5.378 4.660 -0.000 0.000 0.314 30 W C 0.724 177.213 176.519 -0.050 0.000 1.044 30 W CA -1.618 55.841 57.345 0.191 0.000 1.284 30 W CB 1.681 31.144 29.460 0.005 0.000 1.231 30 W HN 0.170 nan 8.180 nan 0.000 0.419 31 K N 3.361 123.956 120.400 0.325 0.000 2.276 31 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 31 K C 1.882 178.563 176.600 0.135 0.000 1.052 31 K CA 0.913 57.309 56.287 0.182 0.000 0.984 31 K CB -0.387 32.236 32.500 0.205 0.000 0.836 31 K HN 0.429 nan 8.250 nan 0.000 0.490 32 W N 0.769 122.121 121.300 0.086 0.000 2.304 32 W HA -0.074 4.586 4.660 0.000 0.000 0.315 32 W C 0.296 176.881 176.519 0.111 0.000 1.233 32 W CA 0.204 57.583 57.345 0.057 0.000 1.261 32 W CB -1.555 27.848 29.460 -0.095 0.000 1.150 32 W HN -0.260 nan 8.180 nan 0.000 0.494 33 V N 2.464 121.879 119.914 -0.831 0.000 2.509 33 V HA -0.175 3.945 4.120 -0.000 0.000 0.297 33 V C 1.341 177.311 176.094 -0.207 0.000 1.014 33 V CA 1.297 63.175 62.300 -0.705 0.000 1.127 33 V CB 0.012 31.130 31.823 -1.174 0.000 0.925 33 V HN 0.284 nan 8.190 nan 0.000 0.480 34 H N 2.877 121.882 119.070 -0.110 0.000 2.639 34 H HA 0.362 4.918 4.556 -0.000 0.000 0.267 34 H C 0.621 175.945 175.328 -0.006 0.000 0.958 34 H CA 0.550 56.612 56.048 0.023 0.000 1.221 34 H CB 0.644 30.535 29.762 0.215 0.000 1.446 34 H HN 0.660 nan 8.280 nan 0.000 0.512 35 E N 0.497 120.717 120.200 0.033 0.000 2.584 35 E HA 0.094 4.444 4.350 -0.000 0.000 0.295 35 E C -2.978 173.598 176.600 -0.039 0.000 1.109 35 E CA -1.552 54.855 56.400 0.012 0.000 0.900 35 E CB 1.740 31.532 29.700 0.153 0.000 1.195 35 E HN 0.111 nan 8.360 nan 0.000 0.433 36 P HA 0.100 nan 4.420 nan 0.000 0.272 36 P C 0.165 177.488 177.300 0.037 0.000 1.248 36 P CA -0.093 63.027 63.100 0.033 0.000 0.799 36 P CB 0.966 32.715 31.700 0.082 0.000 0.997 37 K N -1.008 119.464 120.400 0.120 0.000 2.323 37 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 37 K C 0.947 177.745 176.600 0.330 0.000 1.043 37 K CA 0.608 56.994 56.287 0.165 0.000 0.997 37 K CB -0.114 32.454 32.500 0.114 0.000 0.807 37 K HN 0.767 nan 8.250 nan 0.000 0.497 38 G N -0.640 108.338 108.800 0.296 0.000 2.579 38 G HA2 0.444 4.404 3.960 -0.000 0.000 0.292 38 G HA3 0.444 4.404 3.960 -0.000 0.000 0.292 38 G C -1.820 172.874 174.900 -0.343 0.000 1.484 38 G CA -0.831 44.239 45.100 -0.049 0.000 0.813 38 G HN 0.020 nan 8.290 nan 0.000 0.515 39 Y N -1.613 118.130 120.300 -0.930 0.000 2.705 39 Y HA 0.784 5.334 4.550 -0.000 0.000 0.332 39 Y C -1.475 173.928 175.900 -0.828 0.000 1.157 39 Y CA -2.593 55.119 58.100 -0.647 0.000 1.091 39 Y CB 1.113 39.466 38.460 -0.179 0.000 1.301 39 Y HN 0.434 nan 8.280 nan 0.000 0.488 40 Y N 1.648 121.794 120.300 -0.256 0.000 2.907 40 Y HA 0.568 5.118 4.550 0.000 0.000 0.332 40 Y C 1.247 177.023 175.900 -0.207 0.000 1.211 40 Y CA -0.072 57.893 58.100 -0.225 0.000 1.387 40 Y CB 0.681 39.165 38.460 0.041 0.000 1.396 40 Y HN 0.921 nan 8.280 nan 0.000 0.519 41 A N 1.778 124.308 122.820 -0.484 0.000 1.908 41 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 41 A C 0.994 178.618 177.584 0.067 0.000 1.181 41 A CA 1.274 53.174 52.037 -0.229 0.000 0.627 41 A CB -0.451 18.288 19.000 -0.436 0.000 0.818 41 A HN 0.829 nan 8.150 nan 0.000 0.445 42 N N -2.625 116.160 118.700 0.143 0.000 6.190 42 N HA -0.129 4.611 4.740 -0.000 0.000 0.396 42 N C -0.413 175.340 175.510 0.405 0.000 1.008 42 N CA 1.702 54.947 53.050 0.324 0.000 2.116 42 N CB -0.977 37.674 38.487 0.273 0.000 0.691 42 N HN 1.003 nan 8.380 nan 0.000 0.575 43 F N -2.795 117.190 119.950 0.059 0.000 2.779 43 F HA 0.732 5.259 4.527 0.000 0.000 0.316 43 F C -0.967 174.858 175.800 0.041 0.000 1.164 43 F CA -1.344 56.676 58.000 0.034 0.000 0.924 43 F CB 0.710 39.719 39.000 0.016 0.000 1.348 43 F HN 0.550 nan 8.300 nan 0.000 0.467 44 c N 1.915 120.486 118.600 -0.048 0.000 2.382 44 c HA 0.904 5.474 4.570 -0.000 0.000 0.327 44 c C -0.380 173.600 174.090 -0.182 0.000 1.250 44 c CA -0.176 56.053 56.329 -0.168 0.000 1.707 44 c CB 0.530 43.010 42.510 -0.049 0.000 2.272 44 c HN 0.989 nan 8.230 nan 0.000 0.506 45 S N 1.668 117.224 115.700 -0.240 0.000 2.542 45 S HA 0.908 5.378 4.470 -0.000 0.000 0.276 45 S C -0.846 173.699 174.600 -0.092 0.000 1.148 45 S CA 0.132 58.254 58.200 -0.131 0.000 0.886 45 S CB 1.426 64.517 63.200 -0.181 0.000 1.109 45 S HN 2.176 nan 8.310 nan 0.000 0.458 46 G N 1.612 110.396 108.800 -0.028 0.000 2.345 46 G HA2 0.423 4.383 3.960 -0.000 0.000 0.310 46 G HA3 0.423 4.383 3.960 -0.000 0.000 0.310 46 G C -3.654 171.250 174.900 0.006 0.000 1.476 46 G CA -0.495 44.598 45.100 -0.013 0.000 0.978 46 G HN 0.731 nan 8.290 nan 0.000 0.656 47 P HA 0.511 nan 4.420 nan 0.000 0.279 47 P C -0.437 176.876 177.300 0.022 0.000 1.252 47 P CA -0.483 62.631 63.100 0.023 0.000 0.811 47 P CB 1.665 33.381 31.700 0.026 0.000 1.035 48 c N 3.506 122.125 118.600 0.031 0.000 2.248 48 c HA 0.325 4.895 4.570 -0.000 0.000 0.320 48 c C -1.764 172.352 174.090 0.043 0.000 1.065 48 c CA -1.336 55.010 56.329 0.028 0.000 1.558 48 c CB -0.196 42.330 42.510 0.028 0.000 1.787 48 c HN 0.518 nan 8.230 nan 0.000 0.426 49 P HA -0.083 nan 4.420 nan 0.000 0.269 49 P C -0.667 176.670 177.300 0.062 0.000 1.217 49 P CA -0.072 63.062 63.100 0.056 0.000 0.783 49 P CB 0.598 32.318 31.700 0.033 0.000 0.898 50 Y N 3.080 123.385 120.300 0.008 0.000 2.713 50 Y HA 0.111 4.661 4.550 -0.000 0.000 0.341 50 Y C 1.304 177.205 175.900 0.002 0.000 1.167 50 Y CA 0.572 58.676 58.100 0.007 0.000 1.503 50 Y CB -0.595 37.869 38.460 0.006 0.000 1.199 50 Y HN 0.424 nan 8.280 nan 0.000 0.525 51 L N 2.252 123.128 121.223 -0.578 0.000 2.299 51 L HA -0.258 4.082 4.340 -0.000 0.000 0.474 51 L C 0.807 177.537 176.870 -0.233 0.000 0.727 51 L CA 0.663 55.199 54.840 -0.507 0.000 2.891 51 L CB -0.943 40.745 42.059 -0.619 0.000 0.888 51 L HN 0.584 nan 8.230 nan 0.000 0.680 52 R N 2.851 123.260 120.500 -0.152 0.000 2.507 52 R HA 0.163 4.503 4.340 -0.000 0.000 0.341 52 R C 0.904 177.151 176.300 -0.089 0.000 0.960 52 R CA 1.006 57.046 56.100 -0.099 0.000 1.032 52 R CB 0.237 30.502 30.300 -0.059 0.000 0.933 52 R HN 0.394 nan 8.270 nan 0.000 0.418 53 S N 2.168 117.808 115.700 -0.099 0.000 3.415 53 S HA -0.262 4.208 4.470 -0.000 0.000 0.257 53 S C 0.101 174.665 174.600 -0.061 0.000 0.773 53 S CA 0.292 58.441 58.200 -0.085 0.000 1.382 53 S CB -1.015 62.131 63.200 -0.089 0.000 1.146 53 S HN 0.737 nan 8.310 nan 0.000 0.432 54 A N 1.624 124.408 122.820 -0.060 0.000 2.351 54 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 54 A C 0.982 178.557 177.584 -0.015 0.000 1.087 54 A CA 0.084 52.103 52.037 -0.030 0.000 0.798 54 A CB 0.452 19.433 19.000 -0.032 0.000 1.033 54 A HN 0.753 nan 8.150 nan 0.000 0.488 55 D N -0.136 120.268 120.400 0.007 0.000 2.429 55 D HA 0.034 4.674 4.640 -0.000 0.000 0.242 55 D C 1.299 177.609 176.300 0.018 0.000 1.076 55 D CA 1.876 55.881 54.000 0.008 0.000 0.955 55 D CB -0.142 40.666 40.800 0.012 0.000 1.076 55 D HN 0.682 nan 8.370 nan 0.000 0.448 56 T N -2.725 111.852 114.554 0.039 0.000 2.884 56 T HA 0.351 4.701 4.350 -0.000 0.000 0.277 56 T C 1.419 176.161 174.700 0.071 0.000 0.976 56 T CA 0.289 62.419 62.100 0.051 0.000 0.956 56 T CB 1.047 69.954 68.868 0.065 0.000 1.113 56 T HN 0.161 nan 8.240 nan 0.000 0.554 57 T N -1.744 112.854 114.554 0.074 0.000 2.951 57 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 57 T C 1.717 176.475 174.700 0.097 0.000 1.073 57 T CA 1.372 63.514 62.100 0.070 0.000 1.134 57 T CB -0.857 68.043 68.868 0.052 0.000 0.884 57 T HN 0.794 nan 8.240 nan 0.000 0.479 58 H N 1.210 120.291 119.070 0.018 0.000 2.422 58 H HA 0.014 4.570 4.556 -0.000 0.000 0.298 58 H C 2.055 177.400 175.328 0.027 0.000 1.098 58 H CA 1.708 57.765 56.048 0.016 0.000 1.315 58 H CB -0.432 29.332 29.762 0.003 0.000 1.382 58 H HN 0.448 nan 8.280 nan 0.000 0.523 59 S N -0.490 115.348 115.700 0.230 0.000 2.423 59 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 59 S C 2.115 176.772 174.600 0.096 0.000 1.014 59 S CA 1.346 59.647 58.200 0.169 0.000 0.965 59 S CB -0.126 63.142 63.200 0.114 0.000 0.785 59 S HN 0.505 nan 8.310 nan 0.000 0.495 60 T N 1.865 116.469 114.554 0.083 0.000 2.809 60 T HA 0.009 4.359 4.350 -0.000 0.000 0.260 60 T C 1.997 176.785 174.700 0.148 0.000 1.039 60 T CA 0.910 63.089 62.100 0.132 0.000 1.141 60 T CB -0.294 68.646 68.868 0.119 0.000 0.869 60 T HN 0.167 nan 8.240 nan 0.000 0.437 61 V N 2.192 122.122 119.914 0.027 0.000 2.252 61 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 61 V C 2.512 178.585 176.094 -0.034 0.000 1.056 61 V CA 1.502 63.782 62.300 -0.033 0.000 1.022 61 V CB -0.749 30.991 31.823 -0.138 0.000 0.641 61 V HN 0.409 nan 8.190 nan 0.000 0.445 62 L N 0.376 121.519 121.223 -0.134 0.000 1.971 62 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 62 L C 2.594 179.524 176.870 0.101 0.000 1.072 62 L CA 2.630 57.433 54.840 -0.062 0.000 0.758 62 L CB -1.498 40.513 42.059 -0.080 0.000 0.889 62 L HN 0.494 nan 8.230 nan 0.000 0.433 63 G N -0.203 108.682 108.800 0.141 0.000 2.505 63 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 63 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 63 G C 1.672 176.698 174.900 0.210 0.000 1.145 63 G CA 1.165 46.398 45.100 0.222 0.000 0.761 63 G HN 0.405 nan 8.290 nan 0.000 0.571 64 L N -1.136 120.157 121.223 0.117 0.000 1.988 64 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 64 L C 2.599 179.404 176.870 -0.108 0.000 1.071 64 L CA 1.802 56.475 54.840 -0.278 0.000 0.744 64 L CB -0.460 41.362 42.059 -0.395 0.000 0.893 64 L HN 0.356 nan 8.230 nan 0.000 0.433 65 Y N 1.066 121.292 120.300 -0.122 0.000 2.102 65 Y HA -0.419 4.131 4.550 -0.000 0.000 0.280 65 Y C 2.373 178.234 175.900 -0.065 0.000 1.178 65 Y CA 2.479 60.525 58.100 -0.090 0.000 1.146 65 Y CB -0.528 37.886 38.460 -0.076 0.000 0.968 65 Y HN 0.415 nan 8.280 nan 0.000 0.504 66 N N -0.885 117.930 118.700 0.191 0.000 2.084 66 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 66 N C 1.797 177.283 175.510 -0.040 0.000 1.030 66 N CA 2.311 55.425 53.050 0.105 0.000 0.849 66 N CB -0.614 37.969 38.487 0.160 0.000 1.012 66 N HN 0.415 nan 8.380 nan 0.000 0.423 67 T N 0.326 114.861 114.554 -0.033 0.000 2.652 67 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 67 T C 0.631 175.265 174.700 -0.110 0.000 1.039 67 T CA 1.597 63.666 62.100 -0.051 0.000 1.153 67 T CB -0.337 68.505 68.868 -0.044 0.000 0.863 67 T HN 0.350 nan 8.240 nan 0.000 0.428 68 L N 0.992 122.111 121.223 -0.173 0.000 2.923 68 L HA 0.567 4.907 4.340 -0.000 0.000 0.231 68 L C 0.148 176.869 176.870 -0.248 0.000 1.300 68 L CA 0.014 54.748 54.840 -0.178 0.000 1.184 68 L CB -0.627 41.333 42.059 -0.165 0.000 1.511 68 L HN 0.156 nan 8.230 nan 0.000 0.448 69 N N -0.070 118.479 118.700 -0.252 0.000 3.779 69 N HA -0.019 4.721 4.740 -0.000 0.000 0.116 69 N C -2.272 173.107 175.510 -0.218 0.000 0.876 69 N CA -0.127 52.736 53.050 -0.311 0.000 3.187 69 N CB 0.453 38.555 38.487 -0.642 0.000 1.247 69 N HN 0.089 nan 8.380 nan 0.000 0.808 70 P HA -0.255 nan 4.420 nan 0.000 0.219 70 P C 1.091 178.379 177.300 -0.021 0.000 1.153 70 P CA 2.003 65.073 63.100 -0.050 0.000 0.865 70 P CB 0.052 31.731 31.700 -0.035 0.000 0.788 71 E N 0.198 120.379 120.200 -0.031 0.000 2.169 71 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 71 E C 1.856 178.475 176.600 0.032 0.000 1.016 71 E CA 1.793 58.191 56.400 -0.003 0.000 0.817 71 E CB -1.625 28.068 29.700 -0.011 0.000 0.736 71 E HN 0.238 nan 8.360 nan 0.000 0.462 72 A N 0.912 123.761 122.820 0.049 0.000 1.863 72 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 72 A C 1.740 179.395 177.584 0.118 0.000 1.233 72 A CA 2.790 54.917 52.037 0.151 0.000 0.655 72 A CB -1.040 18.123 19.000 0.273 0.000 0.839 72 A HN 0.558 nan 8.150 nan 0.000 0.454 73 S N -2.502 113.254 115.700 0.093 0.000 3.698 73 S HA -0.183 4.287 4.470 -0.000 0.000 0.338 73 S C 0.871 175.523 174.600 0.086 0.000 1.089 73 S CA 1.130 59.374 58.200 0.074 0.000 0.991 73 S CB -1.951 61.282 63.200 0.055 0.000 0.909 73 S HN 1.678 nan 8.310 nan 0.000 0.485 74 A N 0.899 123.792 122.820 0.120 0.000 1.911 74 A HA 0.501 4.821 4.320 -0.000 0.000 0.212 74 A C 1.141 178.782 177.584 0.094 0.000 1.189 74 A CA 0.983 53.083 52.037 0.105 0.000 0.639 74 A CB -0.314 18.766 19.000 0.132 0.000 0.839 74 A HN 1.423 nan 8.150 nan 0.000 0.449 75 S N 1.408 117.173 115.700 0.107 0.000 3.954 75 S HA -0.062 4.408 4.470 -0.000 0.000 0.469 75 S C -2.025 172.625 174.600 0.084 0.000 1.092 75 S CA -0.022 58.234 58.200 0.094 0.000 0.837 75 S CB -0.136 63.112 63.200 0.080 0.000 0.854 75 S HN 0.450 nan 8.310 nan 0.000 0.435 76 P HA 0.201 nan 4.420 nan 0.000 0.271 76 P C 0.117 177.452 177.300 0.059 0.000 1.218 76 P CA -0.585 62.565 63.100 0.084 0.000 0.780 76 P CB 0.507 32.262 31.700 0.091 0.000 0.901 77 C N 2.635 121.964 119.300 0.048 0.000 2.347 77 C HA 0.383 4.843 4.460 -0.000 0.000 0.366 77 C C 0.680 175.686 174.990 0.026 0.000 1.241 77 C CA -0.356 58.685 59.018 0.037 0.000 2.360 77 C CB 0.734 28.496 27.740 0.036 0.000 2.290 77 C HN 0.789 nan 8.230 nan 0.000 0.587 78 c N 5.126 123.738 118.600 0.020 0.000 2.223 78 c HA 0.705 5.275 4.570 -0.000 0.000 0.324 78 c C 0.027 174.122 174.090 0.008 0.000 1.196 78 c CA -0.301 56.030 56.329 0.005 0.000 1.628 78 c CB -1.792 40.713 42.510 -0.009 0.000 2.229 78 c HN 0.770 nan 8.230 nan 0.000 0.486 79 V N 4.306 124.225 119.914 0.008 0.000 3.166 79 V HA 0.837 4.957 4.120 -0.000 0.000 0.317 79 V C -2.567 173.531 176.094 0.007 0.000 1.136 79 V CA -2.298 60.012 62.300 0.017 0.000 1.035 79 V CB 1.653 33.489 31.823 0.023 0.000 1.110 79 V HN 0.674 nan 8.190 nan 0.000 0.450 80 P HA 0.186 nan 4.420 nan 0.000 0.272 80 P C -0.586 176.718 177.300 0.006 0.000 1.223 80 P CA 0.205 63.313 63.100 0.014 0.000 0.784 80 P CB 1.787 33.509 31.700 0.037 0.000 0.923 81 Q N 0.804 120.602 119.800 -0.004 0.000 2.619 81 Q HA 0.102 4.442 4.340 -0.000 0.000 0.230 81 Q C -0.417 175.581 176.000 -0.002 0.000 0.871 81 Q CA 0.256 56.054 55.803 -0.008 0.000 0.934 81 Q CB 0.715 29.439 28.738 -0.024 0.000 1.183 81 Q HN 0.410 nan 8.270 nan 0.000 0.631 82 D N 1.331 121.728 120.400 -0.005 0.000 2.375 82 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 82 D C -1.248 175.061 176.300 0.016 0.000 1.061 82 D CA -0.354 53.647 54.000 0.002 0.000 0.834 82 D CB 2.008 42.803 40.800 -0.008 0.000 1.247 82 D HN 0.168 nan 8.370 nan 0.000 0.489 83 L N -0.124 121.117 121.223 0.029 0.000 2.505 83 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 83 L C 0.002 176.904 176.870 0.052 0.000 0.954 83 L CA -0.940 53.930 54.840 0.049 0.000 0.852 83 L CB 1.294 43.392 42.059 0.064 0.000 1.282 83 L HN 0.088 nan 8.230 nan 0.000 0.403 84 E N 3.603 123.839 120.200 0.060 0.000 2.345 84 E HA 0.488 4.838 4.350 -0.000 0.000 0.259 84 E C -2.278 174.360 176.600 0.063 0.000 1.117 84 E CA -1.517 54.917 56.400 0.057 0.000 0.913 84 E CB 0.811 30.548 29.700 0.061 0.000 1.057 84 E HN 0.508 nan 8.360 nan 0.000 0.432 85 P HA 0.255 nan 4.420 nan 0.000 0.284 85 P C -1.337 175.979 177.300 0.026 0.000 1.287 85 P CA -0.549 62.575 63.100 0.040 0.000 0.824 85 P CB 0.986 32.707 31.700 0.035 0.000 1.180 86 L N 0.523 121.743 121.223 -0.005 0.000 2.381 86 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 86 L C -0.501 176.352 176.870 -0.028 0.000 0.997 86 L CA -0.223 54.590 54.840 -0.045 0.000 0.818 86 L CB 1.905 43.846 42.059 -0.198 0.000 1.310 86 L HN 0.551 nan 8.230 nan 0.000 0.416 87 T N 3.074 117.615 114.554 -0.022 0.000 2.859 87 T HA 0.807 5.157 4.350 -0.000 0.000 0.281 87 T C -0.167 174.510 174.700 -0.039 0.000 1.005 87 T CA -0.548 61.545 62.100 -0.013 0.000 1.025 87 T CB 1.126 69.993 68.868 -0.003 0.000 0.977 87 T HN 0.783 nan 8.240 nan 0.000 0.458 88 I N -0.005 120.546 120.570 -0.031 0.000 3.095 88 I HA 0.837 5.007 4.170 -0.000 0.000 0.310 88 I C -1.938 174.178 176.117 -0.002 0.000 1.196 88 I CA -1.809 59.448 61.300 -0.072 0.000 0.985 88 I CB 2.260 40.151 38.000 -0.182 0.000 1.250 88 I HN 0.669 nan 8.210 nan 0.000 0.446 89 L N 4.739 125.949 121.223 -0.022 0.000 2.362 89 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 89 L C -1.354 175.507 176.870 -0.014 0.000 0.998 89 L CA -0.280 54.501 54.840 -0.099 0.000 0.820 89 L CB 1.483 43.454 42.059 -0.148 0.000 1.270 89 L HN 0.731 nan 8.230 nan 0.000 0.415 90 Y N 2.308 122.484 120.300 -0.207 0.000 2.655 90 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 90 Y C -1.923 173.828 175.900 -0.247 0.000 1.154 90 Y CA -1.530 56.521 58.100 -0.081 0.000 1.055 90 Y CB 1.000 39.522 38.460 0.103 0.000 1.295 90 Y HN 0.472 nan 8.280 nan 0.000 0.465 91 Y N 0.298 120.652 120.300 0.089 0.000 2.393 91 Y HA 0.589 5.139 4.550 -0.000 0.000 0.341 91 Y C -0.561 175.395 175.900 0.093 0.000 0.988 91 Y CA -1.450 56.636 58.100 -0.024 0.000 1.078 91 Y CB 2.212 40.643 38.460 -0.048 0.000 1.203 91 Y HN 0.516 nan 8.280 nan 0.000 0.453 92 V N 4.397 124.402 119.914 0.152 0.000 2.258 92 V HA 0.453 4.573 4.120 -0.000 0.000 0.258 92 V C 0.730 176.891 176.094 0.111 0.000 1.121 92 V CA 0.811 63.195 62.300 0.139 0.000 0.942 92 V CB -0.159 31.713 31.823 0.081 0.000 1.170 92 V HN 1.162 nan 8.190 nan 0.000 0.487 93 G N 5.895 114.768 108.800 0.121 0.000 3.127 93 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 93 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 93 G C 0.311 175.262 174.900 0.085 0.000 1.491 93 G CA 0.360 45.507 45.100 0.077 0.000 1.029 93 G HN 0.752 nan 8.290 nan 0.000 0.582 94 R N 0.924 121.476 120.500 0.087 0.000 2.637 94 R HA 0.498 4.838 4.340 -0.000 0.000 0.446 94 R C -0.242 176.165 176.300 0.179 0.000 1.024 94 R CA 0.607 56.762 56.100 0.092 0.000 1.080 94 R CB -0.179 30.122 30.300 0.003 0.000 1.421 94 R HN 0.762 nan 8.270 nan 0.000 0.593 95 T N -0.499 114.161 114.554 0.175 0.000 2.892 95 T HA 0.458 4.808 4.350 -0.000 0.000 0.311 95 T C -2.557 172.097 174.700 -0.077 0.000 1.033 95 T CA -2.202 59.935 62.100 0.061 0.000 0.991 95 T CB 2.126 70.998 68.868 0.006 0.000 0.981 95 T HN -0.055 nan 8.240 nan 0.000 0.457 96 P HA 0.120 nan 4.420 nan 0.000 0.267 96 P C -0.915 176.028 177.300 -0.596 0.000 1.201 96 P CA -0.149 62.459 63.100 -0.821 0.000 0.775 96 P CB 0.662 31.933 31.700 -0.716 0.000 0.854 97 K N 1.642 121.560 120.400 -0.803 0.000 2.507 97 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 97 K C -1.084 175.133 176.600 -0.640 0.000 0.943 97 K CA -0.959 54.884 56.287 -0.739 0.000 0.794 97 K CB 2.253 34.016 32.500 -1.228 0.000 1.188 97 K HN 0.179 nan 8.250 nan 0.000 0.428 98 V N 3.329 123.044 119.914 -0.332 0.000 2.334 98 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 98 V C -0.117 175.932 176.094 -0.075 0.000 1.016 98 V CA -0.521 61.669 62.300 -0.185 0.000 0.832 98 V CB 1.296 33.035 31.823 -0.139 0.000 0.999 98 V HN 0.658 nan 8.190 nan 0.000 0.439 99 E N 3.667 123.881 120.200 0.024 0.000 2.410 99 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 99 E C -1.209 175.429 176.600 0.062 0.000 0.937 99 E CA -1.011 55.432 56.400 0.072 0.000 0.793 99 E CB 2.816 32.619 29.700 0.172 0.000 1.314 99 E HN 0.756 nan 8.360 nan 0.000 0.447 100 Q N 1.108 120.939 119.800 0.051 0.000 2.327 100 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 100 Q C -1.076 174.954 176.000 0.050 0.000 1.022 100 Q CA -0.599 55.227 55.803 0.039 0.000 0.773 100 Q CB 1.027 29.780 28.738 0.025 0.000 1.251 100 Q HN 0.356 nan 8.270 nan 0.000 0.457 101 L N 1.958 123.214 121.223 0.055 0.000 2.371 101 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 101 L C -0.009 176.896 176.870 0.058 0.000 1.124 101 L CA -0.603 54.281 54.840 0.074 0.000 0.816 101 L CB 1.447 43.575 42.059 0.116 0.000 1.129 101 L HN 0.696 nan 8.230 nan 0.000 0.448 102 S N 2.053 117.790 115.700 0.062 0.000 2.508 102 S HA 0.282 4.752 4.470 -0.000 0.000 0.284 102 S C -0.094 174.547 174.600 0.068 0.000 1.192 102 S CA -0.570 57.663 58.200 0.055 0.000 1.070 102 S CB 0.819 64.046 63.200 0.046 0.000 1.004 102 S HN 0.757 nan 8.310 nan 0.000 0.493 103 N N 1.517 120.256 118.700 0.066 0.000 2.753 103 N HA -0.122 4.618 4.740 -0.000 0.000 0.252 103 N C -0.199 175.374 175.510 0.105 0.000 1.071 103 N CA 0.353 53.450 53.050 0.078 0.000 0.690 103 N CB -0.849 37.681 38.487 0.072 0.000 0.906 103 N HN 0.536 nan 8.380 nan 0.000 0.552 104 M N -0.931 118.735 119.600 0.109 0.000 2.421 104 M HA 0.202 4.682 4.480 -0.000 0.000 0.258 104 M C 0.666 177.150 176.300 0.308 0.000 1.122 104 M CA 0.350 55.741 55.300 0.152 0.000 1.078 104 M CB 0.681 33.261 32.600 -0.033 0.000 1.380 104 M HN 0.144 nan 8.290 nan 0.000 0.499 105 V N 1.879 121.931 119.914 0.230 0.000 2.623 105 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 105 V C -0.615 175.571 176.094 0.153 0.000 1.054 105 V CA -0.961 61.491 62.300 0.254 0.000 0.882 105 V CB 1.991 33.990 31.823 0.294 0.000 1.002 105 V HN 0.062 nan 8.190 nan 0.000 0.424 106 V N 5.223 125.215 119.914 0.131 0.000 2.904 106 V HA 0.742 4.862 4.120 -0.000 0.000 0.305 106 V C 0.451 176.575 176.094 0.049 0.000 1.067 106 V CA -0.152 62.196 62.300 0.080 0.000 1.044 106 V CB 1.552 33.416 31.823 0.069 0.000 1.050 106 V HN 0.913 nan 8.190 nan 0.000 0.475 107 K N 1.098 121.502 120.400 0.006 0.000 2.548 107 K HA 0.275 4.595 4.320 -0.000 0.000 0.209 107 K C 0.436 176.986 176.600 -0.084 0.000 1.420 107 K CA 0.869 57.133 56.287 -0.038 0.000 0.985 107 K CB 0.846 33.336 32.500 -0.018 0.000 1.249 107 K HN 0.966 nan 8.250 nan 0.000 0.557 108 S N -0.468 115.196 115.700 -0.059 0.000 2.588 108 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 108 S C -0.209 174.356 174.600 -0.058 0.000 1.130 108 S CA -0.846 57.309 58.200 -0.076 0.000 0.855 108 S CB 1.870 65.031 63.200 -0.065 0.000 1.116 108 S HN 0.108 nan 8.310 nan 0.000 0.472 109 c N 0.713 119.272 118.600 -0.068 0.000 2.871 109 c HA 1.018 5.588 4.570 -0.000 0.000 0.351 109 c C -0.796 173.263 174.090 -0.051 0.000 1.338 109 c CA -0.778 55.520 56.329 -0.051 0.000 1.686 109 c CB 1.467 43.941 42.510 -0.060 0.000 2.135 109 c HN 1.217 nan 8.230 nan 0.000 0.476 110 K N -0.863 119.515 120.400 -0.037 0.000 2.639 110 K HA 0.477 4.797 4.320 -0.000 0.000 0.279 110 K C -1.917 174.672 176.600 -0.019 0.000 0.976 110 K CA -0.458 55.808 56.287 -0.035 0.000 0.861 110 K CB -0.002 32.479 32.500 -0.031 0.000 1.436 110 K HN 0.603 nan 8.250 nan 0.000 0.400 111 c N 1.837 120.427 118.600 -0.017 0.000 2.373 111 c HA 0.610 5.180 4.570 -0.000 0.000 0.354 111 c C 0.498 174.597 174.090 0.015 0.000 1.249 111 c CA -0.140 56.190 56.329 0.002 0.000 1.784 111 c CB 0.086 42.596 42.510 0.002 0.000 2.408 111 c HN 0.714 nan 8.230 nan 0.000 0.542 112 S N 0.000 115.715 115.700 0.024 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.219 58.200 0.032 0.000 1.107 112 S CB 0.000 63.209 63.200 0.015 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517