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 3gsx_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.016 0.000 1.140 0 M CA 0.000 55.306 55.300 0.011 0.000 0.988 0 M CB 0.000 32.621 32.600 0.034 0.000 1.302 1 I N 0.076 120.642 120.570 -0.006 0.000 2.588 1 I HA 0.489 4.663 4.170 0.006 0.000 0.283 1 I C -0.742 175.423 176.117 0.081 0.000 1.119 1 I CA 0.172 61.471 61.300 -0.002 0.000 1.419 1 I CB 0.658 38.605 38.000 -0.088 0.000 1.394 1 I HN 0.651 nan 8.210 nan 0.000 0.562 2 Q N 5.643 125.507 119.800 0.107 0.000 2.274 2 Q HA 0.563 4.906 4.340 0.006 0.000 0.268 2 Q C -1.264 174.853 176.000 0.196 0.000 1.015 2 Q CA -0.763 55.153 55.803 0.188 0.000 0.775 2 Q CB 2.440 31.267 28.738 0.150 0.000 1.256 2 Q HN 0.671 nan 8.270 nan 0.000 0.442 3 R N 0.969 121.636 120.500 0.280 0.000 2.534 3 R HA 0.455 4.799 4.340 0.006 0.000 0.301 3 R C -0.699 175.736 176.300 0.226 0.000 0.961 3 R CA -0.592 55.641 56.100 0.220 0.000 0.871 3 R CB 2.310 32.729 30.300 0.199 0.000 1.170 3 R HN 0.366 nan 8.270 nan 0.000 0.446 4 T N 3.934 118.576 114.554 0.146 0.000 2.889 4 T HA 0.339 4.693 4.350 0.006 0.000 0.291 4 T C -2.204 172.517 174.700 0.035 0.000 0.995 4 T CA -1.883 60.265 62.100 0.080 0.000 1.092 4 T CB 0.835 69.756 68.868 0.088 0.000 0.954 4 T HN 0.326 nan 8.240 nan 0.000 0.506 5 P HA 0.266 nan 4.420 nan 0.000 0.275 5 P C -0.833 176.481 177.300 0.023 0.000 1.227 5 P CA -0.430 62.669 63.100 -0.002 0.000 0.781 5 P CB 0.679 32.221 31.700 -0.263 0.000 0.906 6 K N 2.536 122.979 120.400 0.070 0.000 2.185 6 K HA 0.503 4.827 4.320 0.006 0.000 0.271 6 K C 0.017 176.649 176.600 0.053 0.000 1.013 6 K CA -0.444 55.880 56.287 0.061 0.000 0.943 6 K CB 0.521 33.068 32.500 0.078 0.000 0.998 6 K HN 0.434 nan 8.250 nan 0.000 0.468 7 I N 2.193 122.806 120.570 0.071 0.000 2.466 7 I HA 0.190 4.364 4.170 0.006 0.000 0.289 7 I C -0.672 175.544 176.117 0.165 0.000 1.026 7 I CA -0.656 60.702 61.300 0.095 0.000 1.078 7 I CB 1.966 39.998 38.000 0.054 0.000 1.249 7 I HN 0.400 nan 8.210 nan 0.000 0.429 8 Q N 5.169 125.131 119.800 0.270 0.000 2.340 8 Q HA 0.682 5.026 4.340 0.006 0.000 0.268 8 Q C -1.367 174.913 176.000 0.467 0.000 1.031 8 Q CA -0.905 55.106 55.803 0.347 0.000 0.804 8 Q CB 3.516 32.456 28.738 0.335 0.000 1.286 8 Q HN 0.392 nan 8.270 nan 0.000 0.448 9 V N 3.457 123.627 119.914 0.427 0.000 2.495 9 V HA 0.654 4.778 4.120 0.006 0.000 0.298 9 V C -1.045 175.364 176.094 0.525 0.000 1.031 9 V CA -0.703 61.801 62.300 0.339 0.000 0.871 9 V CB 0.584 32.554 31.823 0.245 0.000 0.988 9 V HN 0.780 nan 8.190 nan 0.000 0.432 10 Y N 1.413 121.792 120.300 0.132 0.000 2.732 10 Y HA 0.705 5.259 4.550 0.008 0.000 0.342 10 Y C -0.422 175.454 175.900 -0.039 0.000 1.203 10 Y CA -1.208 57.015 58.100 0.205 0.000 1.092 10 Y CB 0.798 39.379 38.460 0.202 0.000 1.345 10 Y HN 0.586 nan 8.280 nan 0.000 0.458 11 S N 1.176 116.997 115.700 0.200 0.000 2.617 11 S HA 0.448 4.922 4.470 0.006 0.000 0.283 11 S C 0.762 175.453 174.600 0.151 0.000 1.189 11 S CA -0.488 57.755 58.200 0.072 0.000 1.036 11 S CB 2.132 65.480 63.200 0.246 0.000 1.014 11 S HN 1.026 nan 8.310 nan 0.000 0.522 12 R N 0.646 121.175 120.500 0.048 0.000 2.075 12 R HA -0.036 4.308 4.340 0.006 0.000 0.232 12 R C 0.138 176.277 176.300 -0.268 0.000 1.126 12 R CA 1.161 57.179 56.100 -0.137 0.000 0.963 12 R CB -0.133 30.011 30.300 -0.259 0.000 0.858 12 R HN 0.780 nan 8.270 nan 0.000 0.435 13 H N -0.619 118.546 119.070 0.159 0.000 2.710 13 H HA 0.343 4.904 4.556 0.007 0.000 0.361 13 H C -2.350 173.068 175.328 0.150 0.000 1.175 13 H CA -2.732 53.392 56.048 0.127 0.000 1.206 13 H CB 1.263 31.084 29.762 0.098 0.000 1.750 13 H HN 0.007 nan 8.280 nan 0.000 0.553 14 P HA 0.025 nan 4.420 nan 0.000 0.264 14 P C -0.721 176.700 177.300 0.201 0.000 1.183 14 P CA 0.096 63.315 63.100 0.199 0.000 0.763 14 P CB 0.348 32.131 31.700 0.138 0.000 0.807 15 A N 3.338 126.301 122.820 0.238 0.000 2.320 15 A HA 0.372 4.696 4.320 0.006 0.000 0.287 15 A C 0.033 177.708 177.584 0.151 0.000 1.181 15 A CA -0.140 52.052 52.037 0.259 0.000 0.831 15 A CB 0.141 19.456 19.000 0.524 0.000 1.102 15 A HN 0.533 nan 8.150 nan 0.000 0.513 16 E N 1.860 122.110 120.200 0.083 0.000 2.292 16 E HA 0.181 4.535 4.350 0.006 0.000 0.272 16 E C -1.093 175.513 176.600 0.010 0.000 0.881 16 E CA -1.006 55.421 56.400 0.044 0.000 0.754 16 E CB 1.424 31.139 29.700 0.024 0.000 1.201 16 E HN 0.737 nan 8.360 nan 0.000 0.425 17 N N 0.716 119.431 118.700 0.025 0.000 2.454 17 N HA 0.085 4.829 4.740 0.006 0.000 0.260 17 N C 0.908 176.410 175.510 -0.012 0.000 1.218 17 N CA 1.390 54.449 53.050 0.015 0.000 0.904 17 N CB 1.013 39.520 38.487 0.033 0.000 1.065 17 N HN 0.892 nan 8.380 nan 0.000 0.462 18 G N 1.429 110.210 108.800 -0.033 0.000 2.176 18 G HA2 -0.284 3.679 3.960 0.006 0.000 0.253 18 G HA3 -0.284 3.679 3.960 0.006 0.000 0.253 18 G C -0.167 174.696 174.900 -0.062 0.000 0.979 18 G CA 0.034 45.111 45.100 -0.039 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.530 19 K N 1.573 121.921 120.400 -0.087 0.000 2.394 19 K HA 0.525 4.849 4.320 0.006 0.000 0.260 19 K C 0.539 177.046 176.600 -0.155 0.000 0.967 19 K CA 0.057 56.288 56.287 -0.094 0.000 0.855 19 K CB 1.735 34.198 32.500 -0.062 0.000 1.101 19 K HN 0.408 nan 8.250 nan 0.000 0.433 20 S N 2.701 118.312 115.700 -0.149 0.000 2.576 20 S HA 0.202 4.676 4.470 0.006 0.000 0.272 20 S C 0.203 174.705 174.600 -0.164 0.000 1.352 20 S CA -0.315 57.764 58.200 -0.202 0.000 1.021 20 S CB 0.733 63.835 63.200 -0.163 0.000 0.887 20 S HN 0.734 nan 8.310 nan 0.000 0.542 21 N N -0.633 117.937 118.700 -0.216 0.000 3.373 21 N HA 0.449 5.193 4.740 0.006 0.000 0.275 21 N C -2.319 173.186 175.510 -0.009 0.000 1.489 21 N CA -0.695 52.354 53.050 -0.001 0.000 0.872 21 N CB 0.721 39.129 38.487 -0.131 0.000 1.555 21 N HN 0.592 nan 8.380 nan 0.000 0.500 22 F N 0.918 121.003 119.950 0.225 0.000 2.529 22 F HA 0.500 5.031 4.527 0.006 0.000 0.320 22 F C -0.102 175.701 175.800 0.004 0.000 1.118 22 F CA -0.728 57.373 58.000 0.168 0.000 0.915 22 F CB 1.588 40.616 39.000 0.046 0.000 1.161 22 F HN 0.256 nan 8.300 nan 0.000 0.445 23 L N 5.196 126.278 121.223 -0.235 0.000 2.265 23 L HA 0.479 4.823 4.340 0.006 0.000 0.288 23 L C -0.762 175.884 176.870 -0.374 0.000 1.058 23 L CA -0.099 54.285 54.840 -0.760 0.000 0.809 23 L CB 0.087 41.263 42.059 -1.471 0.000 1.179 23 L HN 0.441 nan 8.230 nan 0.000 0.429 24 N N 3.795 122.212 118.700 -0.472 0.000 2.405 24 N HA 0.388 5.131 4.740 0.006 0.000 0.299 24 N C -1.348 173.949 175.510 -0.353 0.000 1.075 24 N CA -0.326 52.463 53.050 -0.435 0.000 0.884 24 N CB 1.819 39.744 38.487 -0.937 0.000 1.194 24 N HN 0.624 nan 8.380 nan 0.000 0.491 25 c N 3.668 122.233 118.600 -0.058 0.000 2.344 25 c HA 0.418 4.992 4.570 0.006 0.000 0.326 25 c C -0.998 173.261 174.090 0.283 0.000 1.201 25 c CA -0.774 55.605 56.329 0.082 0.000 1.410 25 c CB -1.255 41.278 42.510 0.039 0.000 2.070 25 c HN 0.675 nan 8.230 nan 0.000 0.445 26 Y N 6.673 127.116 120.300 0.239 0.000 2.353 26 Y HA 0.590 5.141 4.550 0.003 0.000 0.340 26 Y C -0.121 175.943 175.900 0.274 0.000 0.972 26 Y CA -0.553 57.736 58.100 0.316 0.000 1.157 26 Y CB 1.230 39.941 38.460 0.418 0.000 1.157 26 Y HN 0.659 nan 8.280 nan 0.000 0.495 27 V N 3.676 123.536 119.914 -0.090 0.000 2.495 27 V HA 0.930 5.053 4.120 0.006 0.000 0.298 27 V C -0.541 175.538 176.094 -0.025 0.000 1.031 27 V CA -0.309 61.955 62.300 -0.059 0.000 0.871 27 V CB 0.826 32.612 31.823 -0.062 0.000 0.988 27 V HN 0.838 nan 8.190 nan 0.000 0.432 28 S N 1.826 117.560 115.700 0.057 0.000 2.638 28 S HA 0.854 5.328 4.470 0.006 0.000 0.274 28 S C 0.613 175.338 174.600 0.208 0.000 1.157 28 S CA -0.015 58.243 58.200 0.097 0.000 0.826 28 S CB 1.250 64.358 63.200 -0.153 0.000 1.139 28 S HN 2.632 nan 8.310 nan 0.000 0.474 29 G N 0.335 109.197 108.800 0.103 0.000 2.153 29 G HA2 -0.188 3.775 3.960 0.006 0.000 0.252 29 G HA3 -0.188 3.775 3.960 0.006 0.000 0.252 29 G C -0.240 174.748 174.900 0.145 0.000 0.994 29 G CA 0.652 45.809 45.100 0.095 0.000 0.698 29 G HN 1.676 nan 8.290 nan 0.000 0.521 30 F N -0.751 119.255 119.950 0.093 0.000 2.483 30 F HA 0.915 5.444 4.527 0.005 0.000 0.329 30 F C 0.011 175.994 175.800 0.305 0.000 1.064 30 F CA -1.880 56.153 58.000 0.056 0.000 0.986 30 F CB 1.528 40.381 39.000 -0.245 0.000 1.218 30 F HN 0.182 nan 8.300 nan 0.000 0.484 31 H N 1.446 120.769 119.070 0.423 0.000 3.123 31 H HA 0.325 4.885 4.556 0.007 0.000 0.346 31 H C -3.011 172.614 175.328 0.495 0.000 1.138 31 H CA -1.513 54.812 56.048 0.462 0.000 1.273 31 H CB 3.099 33.003 29.762 0.236 0.000 1.926 31 H HN 0.476 nan 8.280 nan 0.000 0.524 32 P HA -0.001 nan 4.420 nan 0.000 0.282 32 P C 0.727 178.133 177.300 0.176 0.000 1.286 32 P CA 0.022 63.202 63.100 0.134 0.000 0.777 32 P CB 0.800 32.558 31.700 0.097 0.000 1.184 33 S N -2.404 113.135 115.700 -0.268 0.000 2.428 33 S HA -0.083 4.391 4.470 0.006 0.000 0.230 33 S C 0.751 175.327 174.600 -0.041 0.000 1.014 33 S CA 0.436 58.331 58.200 -0.507 0.000 0.957 33 S CB -0.987 61.504 63.200 -1.183 0.000 0.784 33 S HN 0.433 nan 8.310 nan 0.000 0.499 34 D N 1.331 121.710 120.400 -0.035 0.000 2.472 34 D HA 0.368 5.012 4.640 0.006 0.000 0.248 34 D C -0.612 175.706 176.300 0.030 0.000 1.174 34 D CA 0.411 54.392 54.000 -0.031 0.000 0.883 34 D CB 0.074 40.833 40.800 -0.069 0.000 1.149 34 D HN 0.461 nan 8.370 nan 0.000 0.488 35 I N 2.156 122.707 120.570 -0.032 0.000 2.842 35 I HA 0.224 4.398 4.170 0.006 0.000 0.297 35 I C -1.387 174.651 176.117 -0.132 0.000 1.380 35 I CA -0.761 60.481 61.300 -0.096 0.000 1.018 35 I CB 1.983 39.765 38.000 -0.363 0.000 1.311 35 I HN 0.273 nan 8.210 nan 0.000 0.439 36 E N 6.029 126.135 120.200 -0.156 0.000 2.145 36 E HA 0.627 4.981 4.350 0.006 0.000 0.270 36 E C -1.933 174.495 176.600 -0.286 0.000 0.906 36 E CA -0.594 55.701 56.400 -0.175 0.000 0.761 36 E CB 1.790 31.421 29.700 -0.115 0.000 1.116 36 E HN 0.384 nan 8.360 nan 0.000 0.408 37 V N 4.886 124.531 119.914 -0.448 0.000 2.483 37 V HA 0.364 4.488 4.120 0.006 0.000 0.297 37 V C -0.770 175.040 176.094 -0.473 0.000 1.027 37 V CA -0.930 60.986 62.300 -0.641 0.000 0.855 37 V CB 1.817 32.830 31.823 -1.350 0.000 0.995 37 V HN 0.719 nan 8.190 nan 0.000 0.424 38 D N 4.066 124.304 120.400 -0.271 0.000 2.481 38 D HA 0.602 5.246 4.640 0.006 0.000 0.244 38 D C -0.638 175.596 176.300 -0.110 0.000 1.057 38 D CA -0.342 53.570 54.000 -0.148 0.000 0.848 38 D CB 2.994 43.739 40.800 -0.091 0.000 1.388 38 D HN 0.305 nan 8.370 nan 0.000 0.475 39 L N 1.629 122.815 121.223 -0.062 0.000 2.289 39 L HA 0.453 4.797 4.340 0.006 0.000 0.285 39 L C -0.243 176.626 176.870 -0.002 0.000 1.049 39 L CA -0.679 54.139 54.840 -0.036 0.000 0.804 39 L CB 0.984 43.012 42.059 -0.051 0.000 1.195 39 L HN 0.112 nan 8.230 nan 0.000 0.428 40 L N 3.801 125.038 121.223 0.023 0.000 2.329 40 L HA 0.526 4.870 4.340 0.006 0.000 0.279 40 L C -0.263 176.620 176.870 0.021 0.000 1.014 40 L CA -0.622 54.228 54.840 0.017 0.000 0.814 40 L CB 1.856 43.914 42.059 -0.002 0.000 1.257 40 L HN 0.518 nan 8.230 nan 0.000 0.424 41 K N 3.702 124.072 120.400 -0.050 0.000 2.367 41 K HA 0.262 4.586 4.320 0.006 0.000 0.263 41 K C -0.346 176.131 176.600 -0.206 0.000 1.000 41 K CA -0.467 55.665 56.287 -0.259 0.000 0.891 41 K CB 0.581 33.003 32.500 -0.131 0.000 1.117 41 K HN 0.638 nan 8.250 nan 0.000 0.443 42 N N 3.420 121.973 118.700 -0.245 0.000 2.727 42 N HA -0.221 4.523 4.740 0.006 0.000 0.249 42 N C 0.531 175.997 175.510 -0.073 0.000 1.048 42 N CA 1.434 54.405 53.050 -0.132 0.000 0.714 42 N CB -1.235 37.185 38.487 -0.112 0.000 0.959 42 N HN 1.116 nan 8.380 nan 0.000 0.544 43 G N -1.055 107.710 108.800 -0.060 0.000 2.205 43 G HA2 -0.331 3.633 3.960 0.006 0.000 0.261 43 G HA3 -0.331 3.633 3.960 0.006 0.000 0.261 43 G C -0.155 174.727 174.900 -0.029 0.000 0.980 43 G CA 0.772 45.851 45.100 -0.034 0.000 0.632 43 G HN 0.587 nan 8.290 nan 0.000 0.533 44 E N 0.189 120.368 120.200 -0.035 0.000 2.204 44 E HA 0.446 4.799 4.350 0.006 0.000 0.276 44 E C 0.433 177.023 176.600 -0.017 0.000 0.974 44 E CA -0.949 55.437 56.400 -0.024 0.000 0.815 44 E CB 1.369 31.056 29.700 -0.022 0.000 1.119 44 E HN 0.326 nan 8.360 nan 0.000 0.393 45 R N 3.400 123.893 120.500 -0.013 0.000 2.449 45 R HA 0.103 4.447 4.340 0.006 0.000 0.296 45 R C -0.420 175.881 176.300 0.001 0.000 1.047 45 R CA -0.156 55.938 56.100 -0.010 0.000 1.018 45 R CB 0.195 30.487 30.300 -0.014 0.000 0.962 45 R HN 0.500 nan 8.270 nan 0.000 0.428 46 I N 4.763 125.338 120.570 0.009 0.000 2.496 46 I HA -0.028 4.145 4.170 0.006 0.000 0.285 46 I C 1.129 177.251 176.117 0.009 0.000 1.080 46 I CA 0.236 61.547 61.300 0.018 0.000 1.404 46 I CB 1.434 39.451 38.000 0.028 0.000 1.403 46 I HN 0.753 nan 8.210 nan 0.000 0.539 47 E N 4.181 124.386 120.200 0.009 0.000 2.140 47 E HA -0.013 4.341 4.350 0.006 0.000 0.191 47 E C 0.175 176.777 176.600 0.003 0.000 0.973 47 E CA 0.690 57.093 56.400 0.006 0.000 0.829 47 E CB 0.201 29.905 29.700 0.005 0.000 0.781 47 E HN 0.444 nan 8.360 nan 0.000 0.466 48 K N 1.777 122.177 120.400 -0.001 0.000 2.180 48 K HA 0.243 4.567 4.320 0.006 0.000 0.250 48 K C -1.285 175.298 176.600 -0.028 0.000 1.135 48 K CA -0.156 56.124 56.287 -0.012 0.000 1.037 48 K CB 1.065 33.561 32.500 -0.006 0.000 1.624 48 K HN -0.134 nan 8.250 nan 0.000 0.382 49 V N 2.628 122.521 119.914 -0.035 0.000 2.483 49 V HA 0.224 4.348 4.120 0.006 0.000 0.297 49 V C -0.177 175.830 176.094 -0.144 0.000 1.027 49 V CA -0.914 61.351 62.300 -0.059 0.000 0.855 49 V CB 1.726 33.570 31.823 0.035 0.000 0.995 49 V HN 0.583 nan 8.190 nan 0.000 0.424 50 E N 2.846 122.798 120.200 -0.413 0.000 2.232 50 E HA 0.701 5.054 4.350 0.006 0.000 0.265 50 E C -1.136 175.007 176.600 -0.763 0.000 1.001 50 E CA -0.745 55.275 56.400 -0.634 0.000 0.870 50 E CB 1.897 31.143 29.700 -0.757 0.000 1.175 50 E HN 0.954 nan 8.360 nan 0.000 0.407 51 H N -2.264 116.472 119.070 -0.557 0.000 2.928 51 H HA 0.437 4.997 4.556 0.007 0.000 0.371 51 H C -0.690 174.553 175.328 -0.141 0.000 1.186 51 H CA -1.114 54.614 56.048 -0.534 0.000 1.134 51 H CB 0.806 29.834 29.762 -1.224 0.000 1.824 51 H HN 0.414 nan 8.280 nan 0.000 0.554 52 S N 0.741 116.545 115.700 0.174 0.000 2.596 52 S HA 0.065 4.539 4.470 0.006 0.000 0.260 52 S C -0.237 174.463 174.600 0.166 0.000 1.336 52 S CA -0.639 57.663 58.200 0.170 0.000 0.993 52 S CB 0.301 63.616 63.200 0.191 0.000 0.923 52 S HN 0.689 nan 8.310 nan 0.000 0.567 53 D N 0.970 121.425 120.400 0.093 0.000 2.390 53 D HA 0.157 4.801 4.640 0.006 0.000 0.249 53 D C 0.120 176.441 176.300 0.035 0.000 1.144 53 D CA -0.270 53.772 54.000 0.070 0.000 0.880 53 D CB 0.473 41.294 40.800 0.035 0.000 1.182 53 D HN 0.490 nan 8.370 nan 0.000 0.451 54 L N 2.401 123.644 121.223 0.034 0.000 2.601 54 L HA 0.018 4.362 4.340 0.006 0.000 0.277 54 L C 0.215 177.075 176.870 -0.016 0.000 1.219 54 L CA 1.054 55.895 54.840 0.001 0.000 0.915 54 L CB 0.146 42.201 42.059 -0.006 0.000 1.160 54 L HN 0.268 nan 8.230 nan 0.000 0.494 55 S N 3.788 119.378 115.700 -0.184 0.000 2.720 55 S HA 0.889 5.363 4.470 0.006 0.000 0.287 55 S C -1.128 173.266 174.600 -0.343 0.000 1.168 55 S CA -0.466 57.537 58.200 -0.329 0.000 0.832 55 S CB 0.936 63.831 63.200 -0.509 0.000 1.166 55 S HN 0.534 nan 8.310 nan 0.000 0.493 56 F N -0.597 119.219 119.950 -0.224 0.000 2.662 56 F HA 0.827 5.355 4.527 0.002 0.000 0.312 56 F C -0.250 175.623 175.800 0.122 0.000 1.113 56 F CA -0.945 56.989 58.000 -0.110 0.000 0.951 56 F CB 0.822 39.643 39.000 -0.299 0.000 1.344 56 F HN 0.390 nan 8.300 nan 0.000 0.462 57 S N 0.865 116.754 115.700 0.316 0.000 2.686 57 S HA 0.280 4.753 4.470 0.006 0.000 0.270 57 S C 0.988 175.584 174.600 -0.006 0.000 1.194 57 S CA -0.893 57.386 58.200 0.132 0.000 0.990 57 S CB 1.116 64.360 63.200 0.075 0.000 1.029 57 S HN 0.615 nan 8.310 nan 0.000 0.560 58 K N 1.509 121.828 120.400 -0.135 0.000 2.089 58 K HA -0.178 4.146 4.320 0.006 0.000 0.210 58 K C 1.230 177.531 176.600 -0.498 0.000 1.048 58 K CA 1.871 57.973 56.287 -0.308 0.000 0.926 58 K CB -0.723 31.654 32.500 -0.206 0.000 0.714 58 K HN 0.770 nan 8.250 nan 0.000 0.448 59 D N -1.812 118.424 120.400 -0.273 0.000 2.352 59 D HA -0.151 4.492 4.640 0.006 0.000 0.232 59 D C 0.130 176.369 176.300 -0.102 0.000 1.055 59 D CA 0.091 53.969 54.000 -0.203 0.000 0.891 59 D CB -0.553 40.213 40.800 -0.056 0.000 0.897 59 D HN 0.365 nan 8.370 nan 0.000 0.529 60 W N -0.065 121.201 121.300 -0.056 0.000 2.062 60 W HA -0.291 4.372 4.660 0.005 0.000 0.257 60 W C 0.363 176.672 176.519 -0.349 0.000 1.024 60 W CA 0.453 57.649 57.345 -0.248 0.000 0.471 60 W CB -2.531 26.728 29.460 -0.336 0.000 2.039 60 W HN 0.206 nan 8.180 nan 0.000 1.321 61 S N 0.565 116.251 115.700 -0.024 0.000 2.580 61 S HA 0.605 5.078 4.470 0.006 0.000 0.274 61 S C -0.217 174.243 174.600 -0.233 0.000 1.329 61 S CA -0.641 57.495 58.200 -0.106 0.000 1.036 61 S CB 0.863 64.065 63.200 0.003 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.659 121.414 119.950 -0.326 0.000 2.371 62 F HA 0.539 5.072 4.527 0.010 0.000 0.329 62 F C 0.203 175.660 175.800 -0.573 0.000 1.107 62 F CA -0.674 57.000 58.000 -0.543 0.000 1.137 62 F CB 0.800 39.242 39.000 -0.929 0.000 1.214 62 F HN 0.740 nan 8.300 nan 0.000 0.536 63 Y N -0.041 120.237 120.300 -0.037 0.000 2.492 63 Y HA 0.838 5.392 4.550 0.006 0.000 0.346 63 Y C -1.960 174.069 175.900 0.216 0.000 0.997 63 Y CA -1.732 56.399 58.100 0.050 0.000 1.025 63 Y CB 1.137 39.615 38.460 0.029 0.000 1.263 63 Y HN 0.459 nan 8.280 nan 0.000 0.454 64 L N 4.018 125.483 121.223 0.403 0.000 2.422 64 L HA 0.526 4.870 4.340 0.006 0.000 0.264 64 L C -1.575 175.566 176.870 0.451 0.000 0.984 64 L CA -1.120 53.938 54.840 0.362 0.000 0.819 64 L CB 2.533 44.794 42.059 0.338 0.000 1.330 64 L HN 0.732 nan 8.230 nan 0.000 0.410 65 L N 2.452 123.940 121.223 0.442 0.000 2.287 65 L HA 0.495 4.839 4.340 0.006 0.000 0.287 65 L C -1.287 175.800 176.870 0.362 0.000 1.022 65 L CA 0.102 55.235 54.840 0.487 0.000 0.814 65 L CB 0.803 43.112 42.059 0.417 0.000 1.217 65 L HN 0.283 nan 8.230 nan 0.000 0.420 66 Y N 5.404 125.867 120.300 0.272 0.000 2.342 66 Y HA 0.589 5.142 4.550 0.005 0.000 0.334 66 Y C -0.633 175.370 175.900 0.172 0.000 1.067 66 Y CA -0.216 57.981 58.100 0.162 0.000 1.128 66 Y CB 1.430 39.923 38.460 0.055 0.000 1.200 66 Y HN 0.613 nan 8.280 nan 0.000 0.464 67 Y N -0.747 119.631 120.300 0.129 0.000 2.581 67 Y HA 0.758 5.311 4.550 0.005 0.000 0.337 67 Y C -1.016 174.953 175.900 0.115 0.000 1.108 67 Y CA -1.150 56.994 58.100 0.074 0.000 1.033 67 Y CB 1.869 40.360 38.460 0.051 0.000 1.318 67 Y HN 0.492 nan 8.280 nan 0.000 0.459 68 T N 1.135 115.809 114.554 0.199 0.000 2.923 68 T HA 0.295 4.649 4.350 0.006 0.000 0.311 68 T C -1.445 173.261 174.700 0.010 0.000 1.183 68 T CA -0.695 61.460 62.100 0.093 0.000 1.020 68 T CB 1.580 70.422 68.868 -0.044 0.000 1.165 68 T HN 0.802 nan 8.240 nan 0.000 0.482 69 E N 2.159 122.234 120.200 -0.208 0.000 2.360 69 E HA 0.478 4.831 4.350 0.006 0.000 0.269 69 E C -0.818 175.705 176.600 -0.128 0.000 1.022 69 E CA -0.049 56.019 56.400 -0.554 0.000 0.887 69 E CB 0.542 29.916 29.700 -0.543 0.000 0.990 69 E HN 0.433 nan 8.360 nan 0.000 0.426 70 F N -1.061 118.640 119.950 -0.414 0.000 2.678 70 F HA 0.397 4.928 4.527 0.007 0.000 0.308 70 F C -1.236 174.428 175.800 -0.226 0.000 1.118 70 F CA -1.210 56.618 58.000 -0.287 0.000 0.959 70 F CB 1.087 39.847 39.000 -0.400 0.000 1.305 70 F HN 0.036 nan 8.300 nan 0.000 0.443 71 T N 4.031 118.381 114.554 -0.339 0.000 2.788 71 T HA 0.511 4.864 4.350 0.006 0.000 0.296 71 T C -2.760 171.727 174.700 -0.355 0.000 1.009 71 T CA -1.156 60.706 62.100 -0.397 0.000 0.949 71 T CB 1.060 69.830 68.868 -0.162 0.000 0.946 71 T HN 0.371 nan 8.240 nan 0.000 0.453 72 P HA 0.248 nan 4.420 nan 0.000 0.269 72 P C -0.033 177.307 177.300 0.067 0.000 1.209 72 P CA -0.209 62.828 63.100 -0.105 0.000 0.776 72 P CB 0.448 32.134 31.700 -0.024 0.000 0.876 73 T N -2.425 112.249 114.554 0.199 0.000 2.887 73 T HA 0.278 4.631 4.350 0.006 0.000 0.292 73 T C 0.874 175.665 174.700 0.153 0.000 1.087 73 T CA -0.687 61.495 62.100 0.136 0.000 1.009 73 T CB 1.593 70.528 68.868 0.111 0.000 1.203 73 T HN 0.287 nan 8.240 nan 0.000 0.518 74 E N 0.569 120.826 120.200 0.096 0.000 2.118 74 E HA -0.154 4.200 4.350 0.006 0.000 0.195 74 E C 1.484 178.133 176.600 0.082 0.000 0.992 74 E CA 1.504 57.950 56.400 0.077 0.000 0.804 74 E CB -0.004 29.724 29.700 0.047 0.000 0.741 74 E HN 0.661 nan 8.360 nan 0.000 0.458 75 K N 0.129 120.577 120.400 0.079 0.000 2.284 75 K HA 0.024 4.347 4.320 0.006 0.000 0.198 75 K C 0.115 176.748 176.600 0.055 0.000 1.048 75 K CA 0.007 56.328 56.287 0.055 0.000 0.987 75 K CB 0.359 32.881 32.500 0.036 0.000 0.800 75 K HN 0.035 nan 8.250 nan 0.000 0.486 76 D N 2.433 122.890 120.400 0.094 0.000 2.351 76 D HA 0.046 4.690 4.640 0.006 0.000 0.251 76 D C -0.116 176.199 176.300 0.025 0.000 1.137 76 D CA 0.512 54.519 54.000 0.012 0.000 0.879 76 D CB 1.039 41.867 40.800 0.045 0.000 1.181 76 D HN -0.010 nan 8.370 nan 0.000 0.448 77 E N 1.857 121.979 120.200 -0.130 0.000 2.166 77 E HA 0.308 4.662 4.350 0.006 0.000 0.275 77 E C -0.678 175.801 176.600 -0.202 0.000 0.941 77 E CA -0.585 55.803 56.400 -0.021 0.000 0.784 77 E CB 1.401 31.099 29.700 -0.003 0.000 1.115 77 E HN 0.347 nan 8.360 nan 0.000 0.399 78 Y N 0.113 120.563 120.300 0.250 0.000 2.524 78 Y HA 0.669 5.222 4.550 0.006 0.000 0.344 78 Y C 0.242 176.235 175.900 0.156 0.000 1.012 78 Y CA -0.733 57.464 58.100 0.161 0.000 1.068 78 Y CB 2.240 40.750 38.460 0.083 0.000 1.249 78 Y HN 0.599 nan 8.280 nan 0.000 0.468 79 A N 0.506 123.455 122.820 0.215 0.000 2.602 79 A HA 0.689 5.013 4.320 0.006 0.000 0.290 79 A C -1.888 175.738 177.584 0.070 0.000 1.114 79 A CA -0.748 51.373 52.037 0.139 0.000 0.683 79 A CB 1.171 20.223 19.000 0.086 0.000 1.281 79 A HN 0.844 nan 8.150 nan 0.000 0.416 80 c N 0.753 119.381 118.600 0.047 0.000 2.369 80 c HA 0.825 5.399 4.570 0.006 0.000 0.322 80 c C -0.092 173.982 174.090 -0.027 0.000 1.258 80 c CA -0.483 55.842 56.329 -0.008 0.000 1.487 80 c CB 0.417 42.922 42.510 -0.008 0.000 2.165 80 c HN 0.900 nan 8.230 nan 0.000 0.483 81 R N 4.776 125.238 120.500 -0.062 0.000 2.295 81 R HA 0.743 5.087 4.340 0.006 0.000 0.324 81 R C -1.559 174.671 176.300 -0.116 0.000 0.968 81 R CA -0.310 55.749 56.100 -0.068 0.000 0.837 81 R CB 1.254 31.520 30.300 -0.056 0.000 1.133 81 R HN 0.678 nan 8.270 nan 0.000 0.450 82 V N 4.711 124.561 119.914 -0.106 0.000 2.448 82 V HA 0.373 4.496 4.120 0.006 0.000 0.295 82 V C -0.507 175.527 176.094 -0.100 0.000 1.025 82 V CA -0.924 61.289 62.300 -0.144 0.000 0.859 82 V CB 1.702 33.433 31.823 -0.153 0.000 0.988 82 V HN 0.727 nan 8.190 nan 0.000 0.431 83 N N 2.641 121.279 118.700 -0.103 0.000 2.269 83 N HA 0.545 5.289 4.740 0.006 0.000 0.304 83 N C -1.306 174.198 175.510 -0.010 0.000 1.072 83 N CA -0.398 52.621 53.050 -0.051 0.000 0.802 83 N CB 1.871 40.327 38.487 -0.053 0.000 1.348 83 N HN 0.918 nan 8.380 nan 0.000 0.484 84 H N 1.306 120.313 119.070 -0.104 0.000 3.042 84 H HA 0.153 4.713 4.556 0.007 0.000 0.346 84 H C 0.055 175.359 175.328 -0.040 0.000 1.294 84 H CA -0.488 55.504 56.048 -0.094 0.000 1.141 84 H CB 1.664 31.356 29.762 -0.116 0.000 1.872 84 H HN 0.249 nan 8.280 nan 0.000 0.541 85 V N 2.512 122.110 119.914 -0.526 0.000 2.469 85 V HA -0.229 3.895 4.120 0.006 0.000 0.251 85 V C 2.133 178.182 176.094 -0.075 0.000 1.064 85 V CA 3.071 65.210 62.300 -0.268 0.000 1.066 85 V CB -0.620 31.030 31.823 -0.289 0.000 0.667 85 V HN 0.908 nan 8.190 nan 0.000 0.461 86 T N -1.934 112.660 114.554 0.067 0.000 3.113 86 T HA 0.123 4.477 4.350 0.006 0.000 0.263 86 T C 0.544 175.306 174.700 0.104 0.000 1.143 86 T CA 0.316 62.508 62.100 0.153 0.000 1.090 86 T CB -0.433 68.608 68.868 0.288 0.000 0.922 86 T HN 0.375 nan 8.240 nan 0.000 0.521 87 L N 1.338 122.610 121.223 0.082 0.000 2.296 87 L HA 0.429 4.773 4.340 0.006 0.000 0.286 87 L C 1.048 177.930 176.870 0.020 0.000 1.023 87 L CA -0.747 54.122 54.840 0.049 0.000 0.812 87 L CB 1.876 43.962 42.059 0.045 0.000 1.223 87 L HN 0.003 nan 8.230 nan 0.000 0.421 88 S N 1.199 116.908 115.700 0.016 0.000 2.414 88 S HA -0.018 4.456 4.470 0.006 0.000 0.227 88 S C 0.242 174.842 174.600 0.001 0.000 1.022 88 S CA 0.743 58.947 58.200 0.006 0.000 0.958 88 S CB 0.039 63.244 63.200 0.008 0.000 0.797 88 S HN 0.618 nan 8.310 nan 0.000 0.493 89 Q N 0.033 119.834 119.800 0.002 0.000 2.389 89 Q HA 0.478 4.821 4.340 0.006 0.000 0.277 89 Q C -3.026 172.971 176.000 -0.006 0.000 1.082 89 Q CA -2.066 53.735 55.803 -0.003 0.000 0.810 89 Q CB 0.936 29.673 28.738 -0.002 0.000 1.374 89 Q HN -0.069 nan 8.270 nan 0.000 0.422 90 P HA -0.048 nan 4.420 nan 0.000 0.265 90 P C -1.086 176.204 177.300 -0.016 0.000 1.187 90 P CA -0.050 63.037 63.100 -0.022 0.000 0.766 90 P CB 0.469 32.152 31.700 -0.029 0.000 0.820 91 K N 3.212 123.600 120.400 -0.020 0.000 2.211 91 K HA 0.466 4.789 4.320 0.006 0.000 0.275 91 K C -0.776 175.817 176.600 -0.012 0.000 1.024 91 K CA -0.393 55.887 56.287 -0.011 0.000 0.887 91 K CB 0.323 32.817 32.500 -0.009 0.000 1.084 91 K HN 0.367 nan 8.250 nan 0.000 0.463 92 I N 4.891 125.462 120.570 0.001 0.000 2.362 92 I HA 0.253 4.427 4.170 0.006 0.000 0.289 92 I C -0.915 175.220 176.117 0.030 0.000 0.994 92 I CA -1.159 60.147 61.300 0.010 0.000 1.158 92 I CB 1.894 39.900 38.000 0.010 0.000 1.315 92 I HN 0.291 nan 8.210 nan 0.000 0.451 93 V N 6.809 126.750 119.914 0.044 0.000 2.409 93 V HA 0.315 4.439 4.120 0.006 0.000 0.291 93 V C 0.075 176.233 176.094 0.107 0.000 1.020 93 V CA -0.893 61.452 62.300 0.074 0.000 0.848 93 V CB 1.709 33.585 31.823 0.087 0.000 0.990 93 V HN 0.630 nan 8.190 nan 0.000 0.430 94 K N 3.222 123.690 120.400 0.114 0.000 2.218 94 K HA 0.206 4.530 4.320 0.006 0.000 0.276 94 K C -0.572 176.171 176.600 0.239 0.000 1.022 94 K CA -0.442 55.938 56.287 0.155 0.000 0.946 94 K CB 1.058 33.622 32.500 0.106 0.000 1.000 94 K HN 0.670 nan 8.250 nan 0.000 0.468 95 W N 4.035 125.395 121.300 0.100 0.000 2.368 95 W HA 0.029 4.692 4.660 0.004 0.000 0.316 95 W C -0.486 176.106 176.519 0.123 0.000 1.375 95 W CA -0.153 57.263 57.345 0.119 0.000 1.261 95 W CB 0.310 29.849 29.460 0.133 0.000 1.298 95 W HN 0.428 nan 8.180 nan 0.000 0.539 96 D N 5.946 126.196 120.400 -0.250 0.000 2.453 96 D HA 0.152 4.796 4.640 0.006 0.000 0.238 96 D C 1.270 177.199 176.300 -0.619 0.000 1.088 96 D CA -0.512 53.269 54.000 -0.365 0.000 0.854 96 D CB 0.940 41.668 40.800 -0.120 0.000 1.076 96 D HN 0.635 nan 8.370 nan 0.000 0.533 97 R N 2.442 122.397 120.500 -0.908 0.000 2.236 97 R HA 0.016 4.360 4.340 0.006 0.000 0.208 97 R C -0.088 176.050 176.300 -0.269 0.000 1.036 97 R CA 0.516 56.165 56.100 -0.751 0.000 1.001 97 R CB 0.132 29.876 30.300 -0.926 0.000 0.896 97 R HN 0.163 nan 8.270 nan 0.000 0.464 98 D N 1.056 121.328 120.400 -0.213 0.000 2.347 98 D HA -0.031 4.612 4.640 0.006 0.000 0.215 98 D C 1.061 177.325 176.300 -0.060 0.000 0.976 98 D CA 0.304 54.242 54.000 -0.103 0.000 0.884 98 D CB -0.038 40.711 40.800 -0.086 0.000 0.915 98 D HN 0.264 nan 8.370 nan 0.000 0.526 99 M N 0.000 119.563 119.600 -0.062 0.000 2.572 99 M HA 0.000 4.484 4.480 0.006 0.000 0.227 99 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411