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 2wto_1_A DATA FIRST_RESID 13 DATA SEQUENCE STATAQAMAK RHATLYGDPA GQSQASRIID VKPGMRYVNV DSGETVAFRA DATA SEQUENCE GEKIVAWTFA QMVRDTSVDL GLLMPDLPGS AGVRVYIDRS DLF 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.599 174.600 -0.002 0.000 1.055 13 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 13 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 14 T N 1.459 116.011 114.554 -0.003 0.000 2.653 14 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 14 T C 2.017 176.717 174.700 -0.001 0.000 1.037 14 T CA 3.005 65.103 62.100 -0.003 0.000 1.159 14 T CB -1.214 67.653 68.868 -0.002 0.000 0.859 14 T HN 1.435 nan 8.240 nan 0.000 0.449 15 A N 1.825 124.646 122.820 0.002 0.000 1.841 15 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 15 A C 2.715 180.303 177.584 0.006 0.000 1.195 15 A CA 2.228 54.267 52.037 0.004 0.000 0.611 15 A CB -1.563 17.441 19.000 0.005 0.000 0.835 15 A HN 0.548 nan 8.150 nan 0.000 0.443 16 T N 0.740 115.297 114.554 0.006 0.000 2.714 16 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 16 T C 2.068 176.772 174.700 0.007 0.000 1.036 16 T CA 1.876 63.980 62.100 0.007 0.000 1.148 16 T CB -0.517 68.354 68.868 0.005 0.000 0.856 16 T HN 0.632 nan 8.240 nan 0.000 0.462 17 A N 0.960 123.782 122.820 0.003 0.000 1.898 17 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 17 A C 2.294 179.881 177.584 0.004 0.000 1.181 17 A CA 1.668 53.705 52.037 -0.001 0.000 0.620 17 A CB -0.733 18.262 19.000 -0.008 0.000 0.819 17 A HN 0.505 nan 8.150 nan 0.000 0.442 18 Q N -0.706 119.098 119.800 0.007 0.000 2.112 18 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 18 Q C 2.327 178.341 176.000 0.024 0.000 0.987 18 Q CA 1.858 57.669 55.803 0.013 0.000 0.858 18 Q CB -0.362 28.383 28.738 0.012 0.000 0.905 18 Q HN 0.707 nan 8.270 nan 0.000 0.420 19 A N -0.226 122.609 122.820 0.024 0.000 1.897 19 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 19 A C 1.909 179.518 177.584 0.041 0.000 1.181 19 A CA 1.136 53.192 52.037 0.031 0.000 0.620 19 A CB -0.274 18.741 19.000 0.025 0.000 0.821 19 A HN 0.275 nan 8.150 nan 0.000 0.443 20 M N -0.258 119.363 119.600 0.035 0.000 2.296 20 M HA -0.004 4.476 4.480 -0.001 0.000 0.265 20 M C 2.373 178.714 176.300 0.068 0.000 1.064 20 M CA 1.179 56.506 55.300 0.045 0.000 1.109 20 M CB -1.433 31.183 32.600 0.026 0.000 1.396 20 M HN 0.490 nan 8.290 nan 0.000 0.430 21 A N 0.044 122.895 122.820 0.052 0.000 1.898 21 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 21 A C 2.300 179.950 177.584 0.110 0.000 1.181 21 A CA 1.864 53.941 52.037 0.068 0.000 0.620 21 A CB -0.586 18.428 19.000 0.023 0.000 0.819 21 A HN 0.511 nan 8.150 nan 0.000 0.442 22 K N -0.261 120.192 120.400 0.089 0.000 2.097 22 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 22 K C 2.242 178.921 176.600 0.132 0.000 1.050 22 K CA 1.485 57.837 56.287 0.109 0.000 0.938 22 K CB -0.202 32.349 32.500 0.086 0.000 0.718 22 K HN 0.398 nan 8.250 nan 0.000 0.442 23 R N -0.221 120.348 120.500 0.116 0.000 2.073 23 R HA -0.218 4.121 4.340 -0.001 0.000 0.234 23 R C 2.366 178.760 176.300 0.157 0.000 1.134 23 R CA 2.072 58.241 56.100 0.115 0.000 0.952 23 R CB -0.473 29.883 30.300 0.092 0.000 0.850 23 R HN 0.395 nan 8.270 nan 0.000 0.433 24 H N -0.205 118.921 119.070 0.093 0.000 2.352 24 H HA -0.035 4.520 4.556 -0.000 0.000 0.299 24 H C 1.696 177.167 175.328 0.238 0.000 1.097 24 H CA 2.180 58.312 56.048 0.141 0.000 1.311 24 H CB -0.234 29.590 29.762 0.105 0.000 1.377 24 H HN 0.382 nan 8.280 nan 0.000 0.504 25 A N -0.819 122.124 122.820 0.205 0.000 1.972 25 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 25 A C 2.452 180.246 177.584 0.349 0.000 1.169 25 A CA 1.898 54.051 52.037 0.193 0.000 0.635 25 A CB -0.951 18.110 19.000 0.102 0.000 0.810 25 A HN 0.560 nan 8.150 nan 0.000 0.446 26 T N 0.649 115.352 114.554 0.249 0.000 2.849 26 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 26 T C 1.545 176.300 174.700 0.092 0.000 1.066 26 T CA 1.273 63.483 62.100 0.183 0.000 1.130 26 T CB -0.395 68.533 68.868 0.099 0.000 0.864 26 T HN 0.416 nan 8.240 nan 0.000 0.481 27 L N -0.622 120.598 121.223 -0.005 0.000 2.456 27 L HA -0.006 4.333 4.340 -0.001 0.000 0.224 27 L C 1.341 177.987 176.870 -0.372 0.000 1.148 27 L CA 1.096 55.793 54.840 -0.238 0.000 0.825 27 L CB -0.321 41.474 42.059 -0.440 0.000 0.937 27 L HN 0.335 nan 8.230 nan 0.000 0.450 28 Y N -0.932 119.444 120.300 0.127 0.000 2.500 28 Y HA 0.433 4.982 4.550 -0.002 0.000 0.246 28 Y C 1.183 177.350 175.900 0.444 0.000 1.146 28 Y CA 0.159 58.401 58.100 0.238 0.000 1.230 28 Y CB 1.015 39.573 38.460 0.165 0.000 1.214 28 Y HN 0.087 nan 8.280 nan 0.000 0.526 29 G N -0.740 108.309 108.800 0.416 0.000 2.334 29 G HA2 0.052 4.012 3.960 -0.001 0.000 0.249 29 G HA3 0.052 4.012 3.960 -0.001 0.000 0.249 29 G C -2.062 172.545 174.900 -0.489 0.000 1.327 29 G CA -0.900 44.217 45.100 0.028 0.000 0.979 29 G HN -0.111 nan 8.290 nan 0.000 0.471 30 D N 0.666 120.316 120.400 -1.250 0.000 2.819 30 D HA 0.506 5.145 4.640 -0.001 0.000 0.232 30 D C -2.799 172.610 176.300 -1.486 0.000 1.160 30 D CA -0.938 52.389 54.000 -1.122 0.000 0.858 30 D CB 2.657 43.138 40.800 -0.532 0.000 1.610 30 D HN 0.097 nan 8.370 nan 0.000 0.481 31 P HA 0.155 nan 4.420 nan 0.000 0.265 31 P C -1.079 176.045 177.300 -0.293 0.000 1.187 31 P CA 0.202 63.064 63.100 -0.396 0.000 0.766 31 P CB 0.638 32.264 31.700 -0.124 0.000 0.820 32 A N 2.579 125.320 122.820 -0.132 0.000 2.485 32 A HA 0.787 5.106 4.320 -0.001 0.000 0.292 32 A C -0.105 177.473 177.584 -0.010 0.000 1.147 32 A CA -0.442 51.543 52.037 -0.086 0.000 0.750 32 A CB 1.299 20.255 19.000 -0.073 0.000 1.331 32 A HN 0.521 nan 8.150 nan 0.000 0.419 33 G N -0.917 107.877 108.800 -0.010 0.000 2.377 33 G HA2 0.421 4.381 3.960 -0.001 0.000 0.299 33 G HA3 0.421 4.381 3.960 -0.001 0.000 0.299 33 G C 0.427 175.341 174.900 0.022 0.000 1.150 33 G CA -0.042 45.064 45.100 0.010 0.000 0.847 33 G HN 0.864 nan 8.290 nan 0.000 0.501 34 Q N 1.067 120.886 119.800 0.032 0.000 2.197 34 Q HA -0.212 4.127 4.340 -0.001 0.000 0.207 34 Q C 2.448 178.459 176.000 0.018 0.000 0.984 34 Q CA 2.071 57.892 55.803 0.031 0.000 0.869 34 Q CB -0.063 28.694 28.738 0.032 0.000 0.906 34 Q HN 0.704 nan 8.270 nan 0.000 0.426 35 S N -0.798 114.910 115.700 0.012 0.000 2.507 35 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 35 S C 1.428 176.031 174.600 0.005 0.000 0.988 35 S CA 0.521 58.725 58.200 0.007 0.000 0.944 35 S CB 0.202 63.405 63.200 0.005 0.000 0.762 35 S HN 0.338 nan 8.310 nan 0.000 0.526 36 Q N 0.535 120.339 119.800 0.006 0.000 2.247 36 Q HA 0.476 4.815 4.340 -0.001 0.000 0.211 36 Q C 0.407 176.415 176.000 0.013 0.000 0.861 36 Q CA 0.240 56.046 55.803 0.005 0.000 0.949 36 Q CB 0.770 29.506 28.738 -0.003 0.000 1.115 36 Q HN 0.684 nan 8.270 nan 0.000 0.507 37 A N 1.134 123.963 122.820 0.016 0.000 2.388 37 A HA 0.272 4.592 4.320 -0.001 0.000 0.257 37 A C 1.158 178.748 177.584 0.010 0.000 1.095 37 A CA 0.073 52.122 52.037 0.019 0.000 0.791 37 A CB 0.467 19.474 19.000 0.013 0.000 1.029 37 A HN 0.252 nan 8.150 nan 0.000 0.489 38 S N 1.255 116.963 115.700 0.014 0.000 2.528 38 S HA 0.185 4.654 4.470 -0.001 0.000 0.219 38 S C 0.620 175.215 174.600 -0.009 0.000 0.985 38 S CA 0.320 58.524 58.200 0.007 0.000 0.914 38 S CB -0.283 62.928 63.200 0.018 0.000 0.776 38 S HN 0.963 nan 8.310 nan 0.000 0.526 39 R N -0.601 119.882 120.500 -0.028 0.000 2.712 39 R HA 0.670 5.009 4.340 -0.001 0.000 0.272 39 R C -2.019 174.227 176.300 -0.091 0.000 1.032 39 R CA -1.013 55.057 56.100 -0.051 0.000 0.874 39 R CB 0.605 30.872 30.300 -0.055 0.000 1.256 39 R HN 0.138 nan 8.270 nan 0.000 0.468 40 I N 2.100 122.616 120.570 -0.090 0.000 2.406 40 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 40 I C -0.376 175.664 176.117 -0.129 0.000 0.999 40 I CA -0.932 60.300 61.300 -0.114 0.000 1.124 40 I CB 1.953 39.922 38.000 -0.052 0.000 1.289 40 I HN 0.409 nan 8.210 nan 0.000 0.441 41 I N 5.219 125.659 120.570 -0.215 0.000 2.321 41 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 41 I C -0.570 175.548 176.117 0.002 0.000 0.998 41 I CA -0.692 60.530 61.300 -0.131 0.000 1.227 41 I CB 1.107 38.981 38.000 -0.210 0.000 1.368 41 I HN 0.433 nan 8.210 nan 0.000 0.466 42 D N 6.210 126.621 120.400 0.019 0.000 2.383 42 D HA 0.141 4.781 4.640 -0.001 0.000 0.252 42 D C -0.275 176.070 176.300 0.076 0.000 1.166 42 D CA 0.091 54.118 54.000 0.045 0.000 0.879 42 D CB 1.574 42.386 40.800 0.020 0.000 1.164 42 D HN 0.046 nan 8.370 nan 0.000 0.462 43 V N 4.815 124.788 119.914 0.099 0.000 2.348 43 V HA 0.204 4.323 4.120 -0.001 0.000 0.270 43 V C 0.459 176.582 176.094 0.049 0.000 1.037 43 V CA -0.390 61.967 62.300 0.094 0.000 0.872 43 V CB 0.746 32.639 31.823 0.116 0.000 1.002 43 V HN 0.258 nan 8.190 nan 0.000 0.464 44 K N 4.951 125.369 120.400 0.031 0.000 2.328 44 K HA 0.574 4.893 4.320 -0.001 0.000 0.246 44 K C -2.722 173.883 176.600 0.008 0.000 0.955 44 K CA -2.348 53.948 56.287 0.016 0.000 0.817 44 K CB 2.167 34.672 32.500 0.008 0.000 1.208 44 K HN 0.241 nan 8.250 nan 0.000 0.432 45 P HA 0.027 nan 4.420 nan 0.000 0.264 45 P C 0.676 177.975 177.300 -0.002 0.000 1.183 45 P CA 0.938 64.039 63.100 0.001 0.000 0.763 45 P CB 0.378 32.078 31.700 0.001 0.000 0.807 46 G N 2.253 111.052 108.800 -0.003 0.000 2.241 46 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.244 46 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.244 46 G C 0.289 175.184 174.900 -0.008 0.000 0.998 46 G CA 0.154 45.252 45.100 -0.004 0.000 0.621 46 G HN 0.645 nan 8.290 nan 0.000 0.519 47 M N 0.982 120.576 119.600 -0.010 0.000 2.250 47 M HA 0.438 4.917 4.480 -0.001 0.000 0.337 47 M C 1.434 177.732 176.300 -0.005 0.000 1.161 47 M CA 0.401 55.689 55.300 -0.021 0.000 1.088 47 M CB 0.489 33.084 32.600 -0.009 0.000 1.639 47 M HN 0.135 nan 8.290 nan 0.000 0.447 48 R N 3.345 123.840 120.500 -0.009 0.000 2.276 48 R HA 0.225 4.564 4.340 -0.001 0.000 0.195 48 R C -0.699 175.698 176.300 0.162 0.000 0.908 48 R CA 0.751 56.891 56.100 0.067 0.000 1.083 48 R CB 0.365 30.727 30.300 0.103 0.000 1.182 48 R HN 0.857 nan 8.270 nan 0.000 0.608 49 Y N -2.970 117.340 120.300 0.017 0.000 2.638 49 Y HA 0.705 5.254 4.550 -0.001 0.000 0.335 49 Y C -1.210 174.715 175.900 0.041 0.000 1.155 49 Y CA -1.452 56.666 58.100 0.030 0.000 1.046 49 Y CB 1.203 39.686 38.460 0.038 0.000 1.303 49 Y HN -0.244 nan 8.280 nan 0.000 0.460 50 V N 1.772 121.845 119.914 0.266 0.000 3.078 50 V HA 0.611 4.730 4.120 -0.001 0.000 0.311 50 V C -1.826 174.431 176.094 0.271 0.000 1.138 50 V CA -0.871 61.529 62.300 0.167 0.000 1.007 50 V CB 2.406 34.330 31.823 0.168 0.000 1.045 50 V HN 0.918 nan 8.190 nan 0.000 0.432 51 N N 2.541 121.347 118.700 0.177 0.000 2.408 51 N HA 0.669 5.408 4.740 -0.001 0.000 0.280 51 N C -0.703 174.837 175.510 0.049 0.000 1.002 51 N CA -0.123 53.010 53.050 0.140 0.000 0.907 51 N CB 1.772 40.312 38.487 0.089 0.000 1.161 51 N HN 0.816 nan 8.380 nan 0.000 0.488 52 V N -1.177 118.722 119.914 -0.025 0.000 3.001 52 V HA 0.634 4.754 4.120 -0.001 0.000 0.314 52 V C -0.384 175.676 176.094 -0.057 0.000 1.099 52 V CA -0.950 61.278 62.300 -0.121 0.000 0.989 52 V CB 2.385 33.933 31.823 -0.458 0.000 1.040 52 V HN 0.319 nan 8.190 nan 0.000 0.434 53 D N 1.389 121.791 120.400 0.005 0.000 2.253 53 D HA 0.398 5.037 4.640 -0.001 0.000 0.249 53 D C 0.198 176.565 176.300 0.112 0.000 1.049 53 D CA 0.071 54.109 54.000 0.064 0.000 0.929 53 D CB 1.812 42.659 40.800 0.077 0.000 1.176 53 D HN 0.734 nan 8.370 nan 0.000 0.437 54 S N 0.005 115.787 115.700 0.136 0.000 2.563 54 S HA 0.299 4.768 4.470 -0.001 0.000 0.294 54 S C 1.409 176.119 174.600 0.184 0.000 1.279 54 S CA 0.809 59.122 58.200 0.189 0.000 1.069 54 S CB 0.503 63.806 63.200 0.172 0.000 0.828 54 S HN 0.705 nan 8.310 nan 0.000 0.497 55 G N 2.439 111.374 108.800 0.225 0.000 2.205 55 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.261 55 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.261 55 G C -0.016 174.992 174.900 0.180 0.000 0.980 55 G CA 0.403 45.600 45.100 0.162 0.000 0.632 55 G HN 0.723 nan 8.290 nan 0.000 0.533 56 E N 1.092 121.443 120.200 0.252 0.000 2.384 56 E HA 0.422 4.771 4.350 -0.001 0.000 0.266 56 E C -0.275 176.521 176.600 0.326 0.000 1.012 56 E CA 0.238 56.785 56.400 0.246 0.000 0.901 56 E CB 0.311 30.141 29.700 0.217 0.000 0.967 56 E HN 0.135 nan 8.360 nan 0.000 0.435 57 T N 3.804 118.476 114.554 0.197 0.000 2.743 57 T HA 0.370 4.720 4.350 -0.001 0.000 0.292 57 T C -0.806 173.989 174.700 0.159 0.000 0.972 57 T CA -0.573 61.626 62.100 0.165 0.000 0.967 57 T CB 0.876 69.785 68.868 0.068 0.000 0.926 57 T HN 0.190 nan 8.240 nan 0.000 0.459 58 V N 2.555 122.606 119.914 0.228 0.000 2.588 58 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 58 V C 0.033 176.111 176.094 -0.028 0.000 1.042 58 V CA -1.139 61.199 62.300 0.063 0.000 0.877 58 V CB 1.810 33.679 31.823 0.077 0.000 0.996 58 V HN 1.015 nan 8.190 nan 0.000 0.425 59 A N 4.312 127.035 122.820 -0.161 0.000 2.306 59 A HA 0.912 5.231 4.320 -0.001 0.000 0.314 59 A C -1.108 176.286 177.584 -0.317 0.000 1.164 59 A CA -0.246 51.740 52.037 -0.086 0.000 0.822 59 A CB 0.504 19.497 19.000 -0.011 0.000 1.130 59 A HN 0.631 nan 8.150 nan 0.000 0.496 60 F N 0.721 120.727 119.950 0.094 0.000 2.482 60 F HA 0.625 5.151 4.527 -0.000 0.000 0.331 60 F C 0.512 176.342 175.800 0.050 0.000 1.115 60 F CA -0.320 57.723 58.000 0.072 0.000 0.955 60 F CB 2.114 41.158 39.000 0.074 0.000 1.136 60 F HN 0.652 nan 8.300 nan 0.000 0.452 61 R N 2.092 122.700 120.500 0.180 0.000 2.599 61 R HA 0.874 5.214 4.340 -0.001 0.000 0.295 61 R C -1.600 174.758 176.300 0.097 0.000 0.963 61 R CA -0.723 55.443 56.100 0.110 0.000 0.883 61 R CB 1.599 31.933 30.300 0.058 0.000 1.171 61 R HN 0.775 nan 8.270 nan 0.000 0.450 62 A N 3.379 126.244 122.820 0.075 0.000 2.363 62 A HA 0.615 4.934 4.320 -0.001 0.000 0.296 62 A C 0.518 178.126 177.584 0.039 0.000 1.237 62 A CA 0.048 52.117 52.037 0.053 0.000 0.773 62 A CB 0.984 20.012 19.000 0.047 0.000 1.153 62 A HN 1.084 nan 8.150 nan 0.000 0.473 63 G N 1.979 110.798 108.800 0.031 0.000 2.602 63 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.310 63 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.310 63 G C 0.481 175.397 174.900 0.026 0.000 1.183 63 G CA 0.699 45.813 45.100 0.024 0.000 0.979 63 G HN 0.714 nan 8.290 nan 0.000 0.545 64 E N 1.199 121.414 120.200 0.025 0.000 2.498 64 E HA 0.160 4.509 4.350 -0.001 0.000 0.203 64 E C 0.979 177.598 176.600 0.031 0.000 1.013 64 E CA -0.003 56.412 56.400 0.025 0.000 0.927 64 E CB 0.564 30.276 29.700 0.019 0.000 1.012 64 E HN 0.525 nan 8.360 nan 0.000 0.482 65 K N 1.495 121.917 120.400 0.036 0.000 2.297 65 K HA 0.322 4.642 4.320 -0.001 0.000 0.286 65 K C -0.519 176.117 176.600 0.060 0.000 1.053 65 K CA -0.068 56.245 56.287 0.044 0.000 0.940 65 K CB 0.436 32.961 32.500 0.042 0.000 1.019 65 K HN -0.090 nan 8.250 nan 0.000 0.475 66 I N 4.397 125.006 120.570 0.065 0.000 2.466 66 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 66 I C -1.005 175.175 176.117 0.105 0.000 1.026 66 I CA -1.132 60.219 61.300 0.086 0.000 1.078 66 I CB 2.148 40.186 38.000 0.063 0.000 1.249 66 I HN 0.242 nan 8.210 nan 0.000 0.429 67 V N 4.979 124.988 119.914 0.158 0.000 2.588 67 V HA 0.767 4.886 4.120 -0.001 0.000 0.304 67 V C -0.052 176.208 176.094 0.275 0.000 1.042 67 V CA -0.480 61.929 62.300 0.182 0.000 0.877 67 V CB 1.735 33.654 31.823 0.160 0.000 0.996 67 V HN 0.832 nan 8.190 nan 0.000 0.425 68 A N 4.628 127.591 122.820 0.239 0.000 2.330 68 A HA 0.943 5.262 4.320 -0.001 0.000 0.329 68 A C -1.308 176.475 177.584 0.332 0.000 1.135 68 A CA -0.615 51.586 52.037 0.272 0.000 0.817 68 A CB 1.894 20.977 19.000 0.139 0.000 1.269 68 A HN 0.931 nan 8.150 nan 0.000 0.469 69 W N 0.792 122.132 121.300 0.067 0.000 3.256 69 W HA 0.462 5.122 4.660 -0.001 0.000 0.324 69 W C -1.640 174.767 176.519 -0.187 0.000 1.196 69 W CA -0.198 57.072 57.345 -0.124 0.000 1.206 69 W CB 2.205 31.491 29.460 -0.291 0.000 1.385 69 W HN 0.616 nan 8.180 nan 0.000 0.522 70 T N 5.586 119.779 114.554 -0.602 0.000 2.756 70 T HA 0.354 4.703 4.350 -0.001 0.000 0.290 70 T C -0.398 174.071 174.700 -0.384 0.000 0.985 70 T CA -0.187 61.724 62.100 -0.316 0.000 0.955 70 T CB 0.218 68.945 68.868 -0.235 0.000 0.930 70 T HN 0.111 nan 8.240 nan 0.000 0.451 71 F N 2.359 122.428 119.950 0.199 0.000 2.471 71 F HA 0.485 5.011 4.527 -0.002 0.000 0.353 71 F C 1.239 177.139 175.800 0.167 0.000 1.113 71 F CA -0.681 57.509 58.000 0.317 0.000 1.262 71 F CB 0.376 39.586 39.000 0.349 0.000 1.146 71 F HN 0.595 nan 8.300 nan 0.000 0.578 72 A N 2.627 125.649 122.820 0.336 0.000 2.366 72 A HA 0.201 4.521 4.320 -0.001 0.000 0.250 72 A C -0.054 177.653 177.584 0.206 0.000 1.099 72 A CA -0.638 51.513 52.037 0.190 0.000 0.794 72 A CB 0.189 19.273 19.000 0.141 0.000 1.056 72 A HN 0.643 nan 8.150 nan 0.000 0.499 73 Q N 0.958 120.851 119.800 0.154 0.000 2.389 73 Q HA 0.276 4.615 4.340 -0.001 0.000 0.244 73 Q C -0.771 175.406 176.000 0.296 0.000 1.056 73 Q CA 0.062 55.980 55.803 0.192 0.000 0.908 73 Q CB 0.877 29.675 28.738 0.100 0.000 1.273 73 Q HN 0.547 nan 8.270 nan 0.000 0.471 74 M N 1.856 121.612 119.600 0.260 0.000 2.233 74 M HA 0.127 4.607 4.480 -0.001 0.000 0.355 74 M C 1.296 177.621 176.300 0.041 0.000 1.191 74 M CA -0.580 54.809 55.300 0.148 0.000 1.101 74 M CB 1.167 33.821 32.600 0.091 0.000 1.592 74 M HN 0.335 nan 8.290 nan 0.000 0.461 75 V N 4.212 123.953 119.914 -0.289 0.000 2.626 75 V HA -0.078 4.041 4.120 -0.001 0.000 0.252 75 V C 0.911 176.770 176.094 -0.391 0.000 1.067 75 V CA 1.542 63.337 62.300 -0.842 0.000 1.081 75 V CB -0.212 31.087 31.823 -0.874 0.000 0.686 75 V HN 0.927 nan 8.190 nan 0.000 0.468 76 R N -0.942 119.441 120.500 -0.194 0.000 2.799 76 R HA 0.440 4.779 4.340 -0.001 0.000 0.270 76 R C -1.325 174.936 176.300 -0.066 0.000 1.010 76 R CA -0.926 55.108 56.100 -0.109 0.000 0.916 76 R CB 0.540 30.776 30.300 -0.106 0.000 1.228 76 R HN -0.006 nan 8.270 nan 0.000 0.469 77 D N 0.996 121.367 120.400 -0.048 0.000 2.525 77 D HA 0.159 4.798 4.640 -0.001 0.000 0.235 77 D C -0.367 175.804 176.300 -0.216 0.000 1.137 77 D CA 1.048 54.982 54.000 -0.110 0.000 0.868 77 D CB 1.136 41.920 40.800 -0.026 0.000 1.180 77 D HN 0.510 nan 8.370 nan 0.000 0.465 78 T N -0.476 113.884 114.554 -0.323 0.000 2.821 78 T HA 0.589 4.938 4.350 -0.001 0.000 0.306 78 T C -1.291 173.200 174.700 -0.348 0.000 1.313 78 T CA -0.666 61.299 62.100 -0.225 0.000 1.012 78 T CB 1.059 69.946 68.868 0.033 0.000 1.298 78 T HN 0.338 nan 8.240 nan 0.000 0.502 79 S N 0.883 116.441 115.700 -0.236 0.000 2.599 79 S HA 0.908 5.377 4.470 -0.001 0.000 0.287 79 S C -1.218 173.203 174.600 -0.299 0.000 1.105 79 S CA -0.696 57.354 58.200 -0.249 0.000 0.899 79 S CB 1.711 64.789 63.200 -0.204 0.000 1.100 79 S HN 0.967 nan 8.310 nan 0.000 0.482 80 V N 0.803 120.501 119.914 -0.359 0.000 3.012 80 V HA 0.467 4.587 4.120 -0.001 0.000 0.307 80 V C -1.568 174.363 176.094 -0.271 0.000 1.166 80 V CA -0.764 61.242 62.300 -0.490 0.000 0.974 80 V CB 2.034 33.206 31.823 -1.084 0.000 1.040 80 V HN 1.131 nan 8.190 nan 0.000 0.428 81 D N 3.428 123.706 120.400 -0.203 0.000 2.351 81 D HA 0.094 4.733 4.640 -0.001 0.000 0.251 81 D C 0.856 177.025 176.300 -0.219 0.000 1.137 81 D CA -0.180 53.725 54.000 -0.160 0.000 0.879 81 D CB 1.872 42.604 40.800 -0.114 0.000 1.181 81 D HN 0.570 nan 8.370 nan 0.000 0.448 82 L N 4.847 125.929 121.223 -0.235 0.000 2.191 82 L HA -0.002 4.338 4.340 -0.001 0.000 0.212 82 L C 2.204 178.897 176.870 -0.295 0.000 1.103 82 L CA 1.964 56.594 54.840 -0.350 0.000 0.769 82 L CB -0.511 41.309 42.059 -0.398 0.000 0.908 82 L HN 0.639 nan 8.230 nan 0.000 0.438 83 G N -0.878 107.806 108.800 -0.193 0.000 2.470 83 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.220 83 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.220 83 G C 1.477 176.297 174.900 -0.134 0.000 1.121 83 G CA 0.929 45.944 45.100 -0.141 0.000 0.766 83 G HN 0.456 nan 8.290 nan 0.000 0.553 84 L N -0.373 120.760 121.223 -0.150 0.000 2.307 84 L HA 0.227 4.566 4.340 -0.001 0.000 0.211 84 L C 2.647 179.413 176.870 -0.174 0.000 1.099 84 L CA 0.065 54.842 54.840 -0.105 0.000 0.816 84 L CB -0.204 41.841 42.059 -0.022 0.000 0.952 84 L HN 0.152 nan 8.230 nan 0.000 0.455 85 L N -0.042 120.966 121.223 -0.358 0.000 2.072 85 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 85 L C 1.100 177.733 176.870 -0.394 0.000 1.079 85 L CA 1.025 55.472 54.840 -0.655 0.000 0.752 85 L CB -0.136 41.223 42.059 -1.166 0.000 0.906 85 L HN 0.370 nan 8.230 nan 0.000 0.436 86 M N -2.354 117.082 119.600 -0.274 0.000 2.073 86 M HA 0.340 4.819 4.480 -0.001 0.000 0.218 86 M C -2.423 173.825 176.300 -0.088 0.000 0.949 86 M CA -1.574 53.650 55.300 -0.127 0.000 0.722 86 M CB 1.112 33.650 32.600 -0.103 0.000 1.762 86 M HN -0.289 nan 8.290 nan 0.000 0.348 87 P HA -0.108 nan 4.420 nan 0.000 0.219 87 P C 0.330 177.617 177.300 -0.022 0.000 1.146 87 P CA 1.324 64.399 63.100 -0.041 0.000 0.808 87 P CB 0.107 31.793 31.700 -0.023 0.000 0.779 88 D N -1.224 119.171 120.400 -0.007 0.000 2.339 88 D HA 0.052 4.691 4.640 -0.001 0.000 0.217 88 D C 0.475 176.780 176.300 0.009 0.000 1.050 88 D CA 0.074 54.078 54.000 0.005 0.000 0.856 88 D CB -0.025 40.786 40.800 0.018 0.000 0.922 88 D HN 0.163 nan 8.370 nan 0.000 0.518 89 L N 2.319 123.543 121.223 0.001 0.000 2.268 89 L HA 0.313 4.652 4.340 -0.001 0.000 0.289 89 L C -2.495 174.375 176.870 0.001 0.000 1.064 89 L CA -1.658 53.189 54.840 0.011 0.000 0.824 89 L CB 0.851 42.919 42.059 0.014 0.000 1.202 89 L HN -0.326 nan 8.230 nan 0.000 0.433 90 P HA 0.225 nan 4.420 nan 0.000 0.264 90 P C 0.639 177.940 177.300 0.003 0.000 1.193 90 P CA 0.700 63.803 63.100 0.004 0.000 0.763 90 P CB 0.775 32.480 31.700 0.009 0.000 0.810 91 G N 2.413 111.209 108.800 -0.007 0.000 2.179 91 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 91 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 91 G C 1.223 176.111 174.900 -0.020 0.000 0.977 91 G CA 0.580 45.676 45.100 -0.008 0.000 0.641 91 G HN 0.583 nan 8.290 nan 0.000 0.533 92 S N -0.153 115.524 115.700 -0.038 0.000 2.406 92 S HA 0.493 4.962 4.470 -0.001 0.000 0.228 92 S C 1.612 176.160 174.600 -0.085 0.000 1.020 92 S CA 1.425 59.577 58.200 -0.079 0.000 0.965 92 S CB -0.066 63.063 63.200 -0.119 0.000 0.798 92 S HN 1.973 nan 8.310 nan 0.000 0.488 93 A N 1.027 123.807 122.820 -0.066 0.000 2.524 93 A HA 0.528 4.847 4.320 -0.001 0.000 0.250 93 A C 1.467 179.023 177.584 -0.047 0.000 1.078 93 A CA 0.205 52.205 52.037 -0.063 0.000 0.761 93 A CB -0.966 18.004 19.000 -0.050 0.000 1.012 93 A HN 1.570 nan 8.150 nan 0.000 0.500 94 G N 1.198 109.968 108.800 -0.049 0.000 2.213 94 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.226 94 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.226 94 G C 0.175 175.064 174.900 -0.018 0.000 0.992 94 G CA 0.003 45.086 45.100 -0.029 0.000 0.632 94 G HN 1.422 nan 8.290 nan 0.000 0.511 95 V N 2.973 122.867 119.914 -0.033 0.000 2.389 95 V HA 0.424 4.543 4.120 -0.001 0.000 0.264 95 V C 0.906 176.987 176.094 -0.022 0.000 1.049 95 V CA -0.344 61.947 62.300 -0.014 0.000 0.932 95 V CB 0.938 32.744 31.823 -0.028 0.000 1.011 95 V HN 0.340 nan 8.190 nan 0.000 0.475 96 R N 3.532 124.054 120.500 0.037 0.000 2.297 96 R HA 0.519 4.858 4.340 -0.001 0.000 0.308 96 R C -0.936 175.406 176.300 0.070 0.000 1.029 96 R CA -0.587 55.528 56.100 0.025 0.000 0.929 96 R CB 1.750 32.072 30.300 0.037 0.000 1.046 96 R HN 0.509 nan 8.270 nan 0.000 0.461 97 V N 4.720 124.629 119.914 -0.009 0.000 2.364 97 V HA 0.094 4.214 4.120 -0.001 0.000 0.272 97 V C -0.490 175.605 176.094 0.001 0.000 1.036 97 V CA -0.618 61.688 62.300 0.010 0.000 0.880 97 V CB 0.569 32.361 31.823 -0.052 0.000 0.991 97 V HN 0.599 nan 8.190 nan 0.000 0.460 98 Y N 6.057 126.330 120.300 -0.045 0.000 2.404 98 Y HA 0.548 5.098 4.550 -0.001 0.000 0.344 98 Y C 0.110 175.956 175.900 -0.090 0.000 0.995 98 Y CA -0.344 57.717 58.100 -0.065 0.000 1.201 98 Y CB 0.779 39.200 38.460 -0.065 0.000 1.151 98 Y HN 0.546 nan 8.280 nan 0.000 0.517 99 I N 5.853 126.331 120.570 -0.153 0.000 2.321 99 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 99 I C -0.281 175.839 176.117 0.006 0.000 0.998 99 I CA -0.723 60.541 61.300 -0.061 0.000 1.227 99 I CB 1.033 39.032 38.000 -0.001 0.000 1.368 99 I HN 0.572 nan 8.210 nan 0.000 0.466 100 D N 5.577 126.045 120.400 0.114 0.000 2.372 100 D HA 0.054 4.693 4.640 -0.001 0.000 0.243 100 D C 0.393 176.754 176.300 0.100 0.000 1.121 100 D CA -0.176 53.910 54.000 0.144 0.000 0.898 100 D CB 0.860 41.743 40.800 0.137 0.000 1.202 100 D HN 0.384 nan 8.370 nan 0.000 0.428 101 R N 2.182 122.735 120.500 0.089 0.000 2.640 101 R HA 0.045 4.384 4.340 -0.001 0.000 0.270 101 R C -0.165 176.217 176.300 0.137 0.000 1.024 101 R CA -0.103 56.048 56.100 0.085 0.000 1.085 101 R CB 0.335 30.669 30.300 0.055 0.000 0.963 101 R HN 0.394 nan 8.270 nan 0.000 0.426 102 S N 1.624 117.452 115.700 0.213 0.000 2.564 102 S HA 0.016 4.485 4.470 -0.001 0.000 0.278 102 S C 0.274 175.016 174.600 0.236 0.000 1.333 102 S CA -0.658 57.689 58.200 0.246 0.000 1.048 102 S CB 0.852 64.261 63.200 0.349 0.000 0.900 102 S HN 0.688 nan 8.310 nan 0.000 0.505 103 D N 3.796 124.278 120.400 0.136 0.000 2.349 103 D HA 0.054 4.694 4.640 -0.001 0.000 0.224 103 D C 1.282 177.619 176.300 0.061 0.000 1.029 103 D CA 0.417 54.477 54.000 0.100 0.000 0.879 103 D CB 0.094 40.932 40.800 0.062 0.000 0.906 103 D HN 0.522 nan 8.370 nan 0.000 0.528 104 L N -0.519 120.707 121.223 0.006 0.000 2.554 104 L HA 0.096 4.435 4.340 -0.001 0.000 0.226 104 L C 0.710 177.430 176.870 -0.250 0.000 1.137 104 L CA 0.149 54.895 54.840 -0.157 0.000 0.863 104 L CB -0.104 41.791 42.059 -0.273 0.000 0.985 104 L HN -0.135 nan 8.230 nan 0.000 0.451 105 F N 0.000 119.957 119.950 0.012 0.000 2.286 105 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 105 F CA 0.000 58.005 58.000 0.009 0.000 1.383 105 F CB 0.000 39.005 39.000 0.008 0.000 1.145 105 F HN 0.000 nan 8.300 nan 0.000 0.574