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 3fap_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.460 174.900 -0.733 0.000 0.946 1 G CA 0.000 44.223 45.100 -1.462 0.000 0.502 2 V N 2.632 122.308 119.914 -0.396 0.000 2.540 2 V HA 0.683 4.802 4.120 -0.001 0.000 0.302 2 V C -1.322 174.732 176.094 -0.067 0.000 1.035 2 V CA -0.684 61.550 62.300 -0.111 0.000 0.873 2 V CB 1.781 33.620 31.823 0.027 0.000 0.992 2 V HN 0.320 nan 8.190 nan 0.000 0.428 3 Q N 5.135 124.913 119.800 -0.037 0.000 2.271 3 Q HA 0.540 4.879 4.340 -0.001 0.000 0.258 3 Q C -1.045 174.953 176.000 -0.004 0.000 0.936 3 Q CA -0.504 55.287 55.803 -0.021 0.000 0.909 3 Q CB 2.244 30.973 28.738 -0.014 0.000 1.253 3 Q HN 0.590 nan 8.270 nan 0.000 0.440 4 V N 2.477 122.389 119.914 -0.003 0.000 2.409 4 V HA 0.334 4.453 4.120 -0.001 0.000 0.291 4 V C -0.288 175.809 176.094 0.005 0.000 1.020 4 V CA -0.658 61.642 62.300 -0.000 0.000 0.848 4 V CB 1.552 33.376 31.823 0.000 0.000 0.990 4 V HN 0.692 nan 8.190 nan 0.000 0.430 5 E N 2.244 122.448 120.200 0.007 0.000 2.199 5 E HA 0.438 4.787 4.350 -0.001 0.000 0.265 5 E C -0.669 175.936 176.600 0.009 0.000 0.882 5 E CA -0.643 55.762 56.400 0.009 0.000 0.759 5 E CB 2.066 31.771 29.700 0.009 0.000 1.148 5 E HN 0.592 nan 8.360 nan 0.000 0.412 6 T N 3.071 117.631 114.554 0.011 0.000 2.870 6 T HA 0.163 4.512 4.350 -0.001 0.000 0.300 6 T C 1.157 175.863 174.700 0.008 0.000 0.989 6 T CA 0.175 62.282 62.100 0.010 0.000 1.139 6 T CB 0.426 69.302 68.868 0.013 0.000 0.920 6 T HN 0.414 nan 8.240 nan 0.000 0.537 7 I N 1.440 122.015 120.570 0.008 0.000 2.729 7 I HA 0.080 4.249 4.170 -0.001 0.000 0.256 7 I C 0.564 176.685 176.117 0.006 0.000 1.115 7 I CA 0.356 61.661 61.300 0.008 0.000 1.446 7 I CB 0.461 38.467 38.000 0.010 0.000 1.176 7 I HN 0.455 nan 8.210 nan 0.000 0.446 8 S N 1.325 117.028 115.700 0.006 0.000 2.619 8 S HA 0.436 4.906 4.470 -0.001 0.000 0.280 8 S C -2.651 171.948 174.600 -0.001 0.000 1.150 8 S CA -1.092 57.109 58.200 0.003 0.000 0.978 8 S CB 1.801 65.004 63.200 0.004 0.000 1.041 8 S HN -0.179 nan 8.310 nan 0.000 0.485 9 P HA 0.333 nan 4.420 nan 0.000 0.271 9 P C 0.313 177.600 177.300 -0.022 0.000 1.218 9 P CA 0.057 63.153 63.100 -0.007 0.000 0.780 9 P CB 0.432 32.129 31.700 -0.006 0.000 0.901 10 G N 1.062 109.840 108.800 -0.038 0.000 2.613 10 G HA2 0.248 4.207 3.960 -0.001 0.000 0.303 10 G HA3 0.248 4.207 3.960 -0.001 0.000 0.303 10 G C 0.580 175.429 174.900 -0.084 0.000 1.312 10 G CA -0.444 44.613 45.100 -0.072 0.000 1.036 10 G HN 0.463 nan 8.290 nan 0.000 0.513 11 D N -1.594 118.736 120.400 -0.116 0.000 2.228 11 D HA 0.015 4.655 4.640 -0.001 0.000 0.203 11 D C 1.771 178.006 176.300 -0.109 0.000 0.988 11 D CA 1.779 55.715 54.000 -0.107 0.000 0.864 11 D CB -0.507 40.224 40.800 -0.115 0.000 0.928 11 D HN 1.427 nan 8.370 nan 0.000 0.469 12 G N 0.772 109.472 108.800 -0.166 0.000 2.176 12 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.253 12 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.253 12 G C 1.002 175.903 174.900 0.000 0.000 0.979 12 G CA 0.685 45.760 45.100 -0.042 0.000 0.641 12 G HN 0.741 nan 8.290 nan 0.000 0.530 13 R N -1.111 119.260 120.500 -0.214 0.000 2.580 13 R HA 0.183 4.523 4.340 -0.001 0.000 0.285 13 R C -0.250 175.955 176.300 -0.159 0.000 0.947 13 R CA 0.799 56.886 56.100 -0.022 0.000 1.102 13 R CB 0.052 30.377 30.300 0.041 0.000 1.696 13 R HN 0.219 nan 8.270 nan 0.000 0.506 14 T N 2.271 116.590 114.554 -0.392 0.000 2.910 14 T HA 0.429 4.779 4.350 -0.001 0.000 0.323 14 T C -1.021 173.420 174.700 -0.433 0.000 1.091 14 T CA -0.196 61.743 62.100 -0.269 0.000 0.960 14 T CB -0.001 68.763 68.868 -0.173 0.000 1.024 14 T HN 0.017 nan 8.240 nan 0.000 0.509 15 F N 2.749 122.691 119.950 -0.013 0.000 2.483 15 F HA 0.489 5.015 4.527 -0.001 0.000 0.329 15 F C -2.091 173.695 175.800 -0.022 0.000 1.064 15 F CA -3.010 54.981 58.000 -0.014 0.000 0.986 15 F CB 0.526 39.520 39.000 -0.010 0.000 1.218 15 F HN 0.246 nan 8.300 nan 0.000 0.484 16 P HA 0.077 nan 4.420 nan 0.000 0.265 16 P C -1.171 176.163 177.300 0.057 0.000 1.193 16 P CA 0.062 63.195 63.100 0.056 0.000 0.765 16 P CB 0.523 32.243 31.700 0.033 0.000 0.823 17 K N 2.318 122.729 120.400 0.018 0.000 2.281 17 K HA 0.462 4.782 4.320 -0.001 0.000 0.242 17 K C -0.107 176.487 176.600 -0.010 0.000 0.971 17 K CA -0.842 55.453 56.287 0.014 0.000 0.834 17 K CB 0.995 33.503 32.500 0.014 0.000 1.181 17 K HN 0.151 nan 8.250 nan 0.000 0.435 18 R N 0.662 121.158 120.500 -0.007 0.000 2.522 18 R HA 0.173 4.513 4.340 -0.001 0.000 0.284 18 R C 0.602 176.888 176.300 -0.023 0.000 1.032 18 R CA 0.978 57.069 56.100 -0.014 0.000 1.049 18 R CB -0.241 30.054 30.300 -0.008 0.000 0.956 18 R HN 0.911 nan 8.270 nan 0.000 0.422 19 G N 2.486 111.265 108.800 -0.034 0.000 2.160 19 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.251 19 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.251 19 G C 0.082 174.946 174.900 -0.061 0.000 1.008 19 G CA 0.166 45.240 45.100 -0.043 0.000 0.724 19 G HN 0.592 nan 8.290 nan 0.000 0.514 20 Q N -0.133 119.621 119.800 -0.076 0.000 2.221 20 Q HA 0.565 4.905 4.340 -0.001 0.000 0.242 20 Q C -0.011 175.895 176.000 -0.157 0.000 0.940 20 Q CA -0.118 55.629 55.803 -0.095 0.000 0.896 20 Q CB 1.046 29.735 28.738 -0.082 0.000 1.226 20 Q HN 0.205 nan 8.270 nan 0.000 0.463 21 T N 1.017 115.474 114.554 -0.162 0.000 2.799 21 T HA 0.258 4.607 4.350 -0.001 0.000 0.286 21 T C -0.454 174.087 174.700 -0.264 0.000 0.973 21 T CA -0.463 61.493 62.100 -0.239 0.000 1.035 21 T CB 0.345 69.112 68.868 -0.168 0.000 0.932 21 T HN 0.553 nan 8.240 nan 0.000 0.469 22 C N 3.648 122.675 119.300 -0.455 0.000 2.388 22 C HA 0.565 5.024 4.460 -0.001 0.000 0.362 22 C C 0.398 175.296 174.990 -0.153 0.000 1.266 22 C CA -0.809 58.019 59.018 -0.317 0.000 2.028 22 C CB -0.066 27.391 27.740 -0.471 0.000 2.440 22 C HN 0.643 nan 8.230 nan 0.000 0.547 23 V N 5.255 125.149 119.914 -0.034 0.000 2.334 23 V HA 0.601 4.720 4.120 -0.001 0.000 0.281 23 V C 0.087 176.242 176.094 0.102 0.000 1.016 23 V CA -0.181 62.131 62.300 0.020 0.000 0.832 23 V CB 0.935 32.745 31.823 -0.022 0.000 0.999 23 V HN 0.803 nan 8.190 nan 0.000 0.439 24 V N 1.422 121.476 119.914 0.233 0.000 3.141 24 V HA 0.719 4.839 4.120 -0.001 0.000 0.312 24 V C -1.001 175.263 176.094 0.284 0.000 1.157 24 V CA -0.706 61.771 62.300 0.295 0.000 1.041 24 V CB 2.547 34.650 31.823 0.466 0.000 1.071 24 V HN 0.743 nan 8.190 nan 0.000 0.441 25 H N 1.452 120.691 119.070 0.282 0.000 2.524 25 H HA 0.765 5.321 4.556 -0.001 0.000 0.353 25 H C -1.289 174.227 175.328 0.313 0.000 1.136 25 H CA -0.065 56.128 56.048 0.242 0.000 1.193 25 H CB 1.814 31.643 29.762 0.111 0.000 1.558 25 H HN 0.920 nan 8.280 nan 0.000 0.515 26 Y N -0.908 119.623 120.300 0.386 0.000 2.625 26 Y HA 0.626 5.175 4.550 -0.001 0.000 0.338 26 Y C -1.237 174.785 175.900 0.203 0.000 1.123 26 Y CA -0.962 57.325 58.100 0.312 0.000 1.046 26 Y CB 1.209 39.983 38.460 0.523 0.000 1.299 26 Y HN 0.355 nan 8.280 nan 0.000 0.464 27 T N 1.584 116.325 114.554 0.311 0.000 2.937 27 T HA 0.644 4.993 4.350 -0.001 0.000 0.297 27 T C -0.486 174.231 174.700 0.028 0.000 0.991 27 T CA -0.496 61.635 62.100 0.051 0.000 0.990 27 T CB 1.247 70.081 68.868 -0.057 0.000 0.991 27 T HN 1.125 nan 8.240 nan 0.000 0.440 28 G N 2.774 111.381 108.800 -0.321 0.000 2.416 28 G HA2 0.711 4.671 3.960 -0.001 0.000 0.324 28 G HA3 0.711 4.671 3.960 -0.001 0.000 0.324 28 G C -0.904 173.008 174.900 -1.646 0.000 1.194 28 G CA -0.626 43.715 45.100 -1.266 0.000 0.922 28 G HN 0.586 nan 8.290 nan 0.000 0.467 29 M N 1.698 120.650 119.600 -1.079 0.000 2.457 29 M HA 0.410 4.889 4.480 -0.001 0.000 0.300 29 M C -0.075 176.217 176.300 -0.014 0.000 1.141 29 M CA -0.557 54.440 55.300 -0.506 0.000 0.901 29 M CB 2.644 35.106 32.600 -0.231 0.000 1.687 29 M HN 0.248 nan 8.290 nan 0.000 0.449 30 L N 0.827 122.160 121.223 0.183 0.000 2.470 30 L HA 0.170 4.509 4.340 -0.001 0.000 0.243 30 L C 1.575 178.493 176.870 0.079 0.000 1.227 30 L CA 0.017 54.972 54.840 0.190 0.000 0.824 30 L CB 0.165 42.315 42.059 0.152 0.000 1.175 30 L HN 0.829 nan 8.230 nan 0.000 0.503 31 E N 0.365 120.609 120.200 0.075 0.000 2.160 31 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 31 E C 1.061 177.679 176.600 0.030 0.000 0.991 31 E CA 1.636 58.066 56.400 0.050 0.000 0.810 31 E CB 0.135 29.866 29.700 0.052 0.000 0.742 31 E HN 0.762 nan 8.360 nan 0.000 0.466 32 D N -1.825 118.593 120.400 0.030 0.000 2.339 32 D HA 0.042 4.682 4.640 -0.001 0.000 0.217 32 D C 1.244 177.548 176.300 0.007 0.000 1.050 32 D CA 0.810 54.821 54.000 0.018 0.000 0.856 32 D CB 0.527 41.340 40.800 0.021 0.000 0.922 32 D HN 0.308 nan 8.370 nan 0.000 0.518 33 G N 0.692 109.492 108.800 0.001 0.000 2.179 33 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 33 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 33 G C 0.173 175.055 174.900 -0.029 0.000 0.990 33 G CA -0.023 45.064 45.100 -0.021 0.000 0.646 33 G HN 0.506 nan 8.290 nan 0.000 0.517 34 K N 1.313 121.713 120.400 -0.001 0.000 2.419 34 K HA 0.238 4.558 4.320 -0.001 0.000 0.282 34 K C 0.605 177.193 176.600 -0.021 0.000 1.056 34 K CA -0.082 56.208 56.287 0.005 0.000 1.035 34 K CB 0.192 32.719 32.500 0.045 0.000 0.921 34 K HN 0.331 nan 8.250 nan 0.000 0.472 35 K N 4.476 124.839 120.400 -0.062 0.000 2.322 35 K HA 0.025 4.345 4.320 -0.001 0.000 0.283 35 K C 0.433 176.994 176.600 -0.066 0.000 1.042 35 K CA -0.240 55.951 56.287 -0.161 0.000 0.958 35 K CB 0.359 32.775 32.500 -0.140 0.000 0.984 35 K HN 0.569 nan 8.250 nan 0.000 0.473 36 F N 0.376 120.294 119.950 -0.054 0.000 2.694 36 F HA 0.435 4.961 4.527 -0.001 0.000 0.292 36 F C -0.199 175.587 175.800 -0.024 0.000 1.121 36 F CA -0.694 57.281 58.000 -0.042 0.000 1.352 36 F CB 0.412 39.378 39.000 -0.055 0.000 1.107 36 F HN 0.400 nan 8.300 nan 0.000 0.597 37 D N -0.380 119.945 120.400 -0.126 0.000 2.706 37 D HA 0.442 5.081 4.640 -0.001 0.000 0.225 37 D C -1.641 174.580 176.300 -0.131 0.000 1.241 37 D CA -0.231 53.776 54.000 0.012 0.000 0.784 37 D CB 2.276 43.261 40.800 0.309 0.000 1.521 37 D HN 0.020 nan 8.370 nan 0.000 0.461 38 S N 0.611 116.200 115.700 -0.185 0.000 2.566 38 S HA 0.387 4.856 4.470 -0.001 0.000 0.273 38 S C 0.830 175.201 174.600 -0.381 0.000 1.157 38 S CA 0.148 58.136 58.200 -0.353 0.000 0.938 38 S CB 1.021 64.090 63.200 -0.218 0.000 1.087 38 S HN 0.462 nan 8.310 nan 0.000 0.474 39 S N 4.536 119.842 115.700 -0.657 0.000 2.399 39 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 39 S C 1.619 176.199 174.600 -0.034 0.000 1.022 39 S CA 0.509 58.582 58.200 -0.211 0.000 0.983 39 S CB -0.360 62.834 63.200 -0.011 0.000 0.803 39 S HN 0.769 nan 8.310 nan 0.000 0.480 40 R N 1.164 121.510 120.500 -0.258 0.000 2.148 40 R HA -0.002 4.337 4.340 -0.001 0.000 0.227 40 R C 1.381 177.566 176.300 -0.192 0.000 1.103 40 R CA 1.205 57.061 56.100 -0.406 0.000 0.983 40 R CB -0.391 29.645 30.300 -0.439 0.000 0.874 40 R HN 0.436 nan 8.270 nan 0.000 0.451 41 D N 0.400 120.716 120.400 -0.140 0.000 2.265 41 D HA -0.152 4.488 4.640 -0.001 0.000 0.208 41 D C 1.471 177.746 176.300 -0.042 0.000 0.977 41 D CA 1.182 55.131 54.000 -0.085 0.000 0.871 41 D CB 0.007 40.761 40.800 -0.077 0.000 0.925 41 D HN 0.228 nan 8.370 nan 0.000 0.485 42 R N 0.072 120.561 120.500 -0.018 0.000 2.312 42 R HA 0.104 4.443 4.340 -0.001 0.000 0.205 42 R C 0.381 176.712 176.300 0.053 0.000 0.904 42 R CA -0.104 56.009 56.100 0.022 0.000 1.052 42 R CB -0.073 30.251 30.300 0.040 0.000 1.014 42 R HN 0.124 nan 8.270 nan 0.000 0.503 43 N N 1.620 120.353 118.700 0.055 0.000 2.716 43 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 43 N C -0.999 174.622 175.510 0.186 0.000 1.033 43 N CA 0.698 53.813 53.050 0.109 0.000 0.727 43 N CB -0.318 38.197 38.487 0.047 0.000 0.950 43 N HN 0.197 nan 8.380 nan 0.000 0.541 44 K N 0.800 121.353 120.400 0.256 0.000 2.637 44 K HA 0.414 4.734 4.320 -0.001 0.000 0.248 44 K C -2.867 173.802 176.600 0.114 0.000 0.971 44 K CA -1.617 54.763 56.287 0.155 0.000 0.858 44 K CB 1.688 34.257 32.500 0.115 0.000 1.170 44 K HN -0.142 nan 8.250 nan 0.000 0.443 45 P HA 0.030 nan 4.420 nan 0.000 0.269 45 P C -1.205 176.157 177.300 0.103 0.000 1.215 45 P CA -0.209 62.718 63.100 -0.289 0.000 0.780 45 P CB 0.297 31.805 31.700 -0.319 0.000 0.898 46 F N 2.623 122.626 119.950 0.089 0.000 2.436 46 F HA 0.452 4.979 4.527 -0.000 0.000 0.340 46 F C -0.186 175.775 175.800 0.267 0.000 1.113 46 F CA -0.544 57.600 58.000 0.239 0.000 1.022 46 F CB 1.120 40.404 39.000 0.475 0.000 1.128 46 F HN 0.080 nan 8.300 nan 0.000 0.466 47 K N 6.957 127.075 120.400 -0.469 0.000 2.316 47 K HA 0.623 4.942 4.320 -0.001 0.000 0.251 47 K C -1.536 174.749 176.600 -0.524 0.000 0.934 47 K CA -0.710 55.377 56.287 -0.333 0.000 0.802 47 K CB 2.589 34.985 32.500 -0.172 0.000 1.171 47 K HN 0.626 nan 8.250 nan 0.000 0.426 48 F N -0.669 118.988 119.950 -0.487 0.000 2.817 48 F HA 0.538 5.065 4.527 -0.000 0.000 0.317 48 F C -1.779 173.945 175.800 -0.127 0.000 1.168 48 F CA -1.370 56.434 58.000 -0.327 0.000 0.911 48 F CB 1.324 40.105 39.000 -0.365 0.000 1.337 48 F HN 0.413 nan 8.300 nan 0.000 0.464 49 M N 3.338 122.784 119.600 -0.257 0.000 2.294 49 M HA 0.560 5.039 4.480 -0.001 0.000 0.335 49 M C -1.756 174.466 176.300 -0.129 0.000 1.079 49 M CA -0.989 54.136 55.300 -0.291 0.000 0.982 49 M CB 1.255 33.795 32.600 -0.100 0.000 1.651 49 M HN 0.686 nan 8.290 nan 0.000 0.437 50 L N 3.547 124.664 121.223 -0.177 0.000 2.439 50 L HA 0.551 4.891 4.340 -0.001 0.000 0.261 50 L C 1.200 178.104 176.870 0.057 0.000 1.153 50 L CA 1.307 56.186 54.840 0.066 0.000 0.808 50 L CB 0.921 43.004 42.059 0.040 0.000 1.126 50 L HN 1.011 nan 8.230 nan 0.000 0.460 51 G N 1.608 110.460 108.800 0.086 0.000 2.175 51 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 51 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 51 G C 0.758 175.681 174.900 0.039 0.000 0.982 51 G CA 0.119 45.248 45.100 0.048 0.000 0.641 51 G HN 0.502 nan 8.290 nan 0.000 0.527 52 K N -0.055 120.375 120.400 0.050 0.000 2.438 52 K HA 0.299 4.618 4.320 -0.001 0.000 0.205 52 K C 1.071 177.695 176.600 0.040 0.000 1.033 52 K CA 0.240 56.550 56.287 0.038 0.000 1.089 52 K CB 0.752 33.276 32.500 0.039 0.000 0.857 52 K HN 0.338 nan 8.250 nan 0.000 0.522 53 Q N 0.416 120.243 119.800 0.044 0.000 2.457 53 Q HA -0.207 4.133 4.340 -0.001 0.000 0.283 53 Q C 0.437 176.456 176.000 0.031 0.000 1.234 53 Q CA 0.991 56.810 55.803 0.026 0.000 0.877 53 Q CB -2.394 26.345 28.738 0.002 0.000 1.250 53 Q HN 0.469 nan 8.270 nan 0.000 0.481 54 E N -1.179 119.065 120.200 0.072 0.000 2.150 54 E HA -0.010 4.340 4.350 -0.001 0.000 0.193 54 E C 1.003 177.607 176.600 0.006 0.000 0.985 54 E CA 1.274 57.717 56.400 0.072 0.000 0.814 54 E CB 0.201 29.992 29.700 0.152 0.000 0.752 54 E HN 0.473 nan 8.360 nan 0.000 0.466 55 V N -1.053 118.847 119.914 -0.023 0.000 3.126 55 V HA 0.392 4.511 4.120 -0.001 0.000 0.314 55 V C 0.361 176.359 176.094 -0.160 0.000 1.138 55 V CA -1.524 60.658 62.300 -0.196 0.000 1.034 55 V CB 1.419 32.976 31.823 -0.443 0.000 1.075 55 V HN 0.129 nan 8.190 nan 0.000 0.442 56 I N -0.961 119.445 120.570 -0.274 0.000 3.161 56 I HA 0.244 4.413 4.170 -0.001 0.000 0.284 56 I C 1.603 177.658 176.117 -0.103 0.000 1.252 56 I CA -0.046 61.108 61.300 -0.243 0.000 1.374 56 I CB 0.241 37.988 38.000 -0.421 0.000 1.359 56 I HN 0.890 nan 8.210 nan 0.000 0.606 57 R N 2.444 122.875 120.500 -0.115 0.000 2.148 57 R HA -0.020 4.319 4.340 -0.001 0.000 0.223 57 R C 2.043 178.380 176.300 0.061 0.000 1.088 57 R CA 1.275 57.315 56.100 -0.102 0.000 0.985 57 R CB -0.601 29.486 30.300 -0.354 0.000 0.880 57 R HN 1.018 nan 8.270 nan 0.000 0.451 58 G N 0.274 109.173 108.800 0.166 0.000 2.440 58 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 58 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 58 G C 0.705 175.706 174.900 0.170 0.000 1.154 58 G CA 0.650 45.898 45.100 0.246 0.000 0.767 58 G HN 0.373 nan 8.290 nan 0.000 0.552 59 W N 0.478 121.701 121.300 -0.128 0.000 2.409 59 W HA 0.209 4.868 4.660 -0.001 0.000 0.299 59 W C 2.568 179.074 176.519 -0.023 0.000 1.203 59 W CA 0.847 58.098 57.345 -0.158 0.000 1.298 59 W CB -0.449 28.794 29.460 -0.362 0.000 1.127 59 W HN 0.229 nan 8.180 nan 0.000 0.528 60 E N 0.401 120.736 120.200 0.225 0.000 2.097 60 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 60 E C 1.816 178.498 176.600 0.136 0.000 1.000 60 E CA 1.938 58.450 56.400 0.187 0.000 0.804 60 E CB -0.137 29.628 29.700 0.108 0.000 0.740 60 E HN 0.299 nan 8.360 nan 0.000 0.454 61 E N -1.467 118.803 120.200 0.117 0.000 2.170 61 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 61 E C 1.974 178.620 176.600 0.077 0.000 0.981 61 E CA 0.521 56.982 56.400 0.102 0.000 0.830 61 E CB -0.037 29.747 29.700 0.141 0.000 0.775 61 E HN 0.360 nan 8.360 nan 0.000 0.470 62 G N 0.973 109.805 108.800 0.054 0.000 2.433 62 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 62 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 62 G C 1.674 176.556 174.900 -0.029 0.000 1.186 62 G CA 0.787 45.877 45.100 -0.016 0.000 0.779 62 G HN 0.122 nan 8.290 nan 0.000 0.543 63 V N 1.594 121.485 119.914 -0.039 0.000 2.626 63 V HA -0.029 4.091 4.120 -0.001 0.000 0.252 63 V C 3.248 179.398 176.094 0.094 0.000 1.067 63 V CA 1.590 63.895 62.300 0.008 0.000 1.081 63 V CB -0.632 31.258 31.823 0.111 0.000 0.686 63 V HN 0.475 nan 8.190 nan 0.000 0.468 64 A N -0.268 122.617 122.820 0.109 0.000 1.972 64 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 64 A C 2.110 179.770 177.584 0.128 0.000 1.169 64 A CA 1.704 53.805 52.037 0.107 0.000 0.635 64 A CB -0.390 18.656 19.000 0.077 0.000 0.810 64 A HN 0.639 nan 8.150 nan 0.000 0.446 65 Q N -1.071 118.791 119.800 0.104 0.000 2.444 65 Q HA 0.237 4.577 4.340 -0.001 0.000 0.206 65 Q C 0.248 176.410 176.000 0.270 0.000 0.948 65 Q CA -0.018 55.856 55.803 0.118 0.000 0.946 65 Q CB 0.064 28.837 28.738 0.057 0.000 1.027 65 Q HN 0.642 nan 8.270 nan 0.000 0.513 66 M N 0.562 120.299 119.600 0.229 0.000 2.342 66 M HA 0.226 4.705 4.480 -0.001 0.000 0.332 66 M C -0.180 176.151 176.300 0.052 0.000 1.166 66 M CA -0.436 54.950 55.300 0.142 0.000 1.086 66 M CB 1.682 34.304 32.600 0.038 0.000 1.541 66 M HN -0.047 nan 8.290 nan 0.000 0.462 67 S N 0.658 116.244 115.700 -0.189 0.000 2.578 67 S HA 0.617 5.087 4.470 -0.001 0.000 0.301 67 S C -0.350 174.096 174.600 -0.257 0.000 1.091 67 S CA -1.149 56.731 58.200 -0.532 0.000 1.032 67 S CB 1.227 63.923 63.200 -0.839 0.000 1.064 67 S HN 0.467 nan 8.310 nan 0.000 0.508 68 V N 2.128 121.900 119.914 -0.236 0.000 2.752 68 V HA 0.345 4.465 4.120 -0.001 0.000 0.306 68 V C 1.779 177.812 176.094 -0.102 0.000 1.099 68 V CA 1.445 63.668 62.300 -0.130 0.000 1.240 68 V CB -0.535 31.224 31.823 -0.107 0.000 0.887 68 V HN 1.609 nan 8.190 nan 0.000 0.499 69 G N 2.680 111.446 108.800 -0.056 0.000 2.234 69 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 69 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 69 G C 0.334 175.217 174.900 -0.027 0.000 0.987 69 G CA 0.519 45.599 45.100 -0.034 0.000 0.625 69 G HN 0.858 nan 8.290 nan 0.000 0.532 70 Q N 0.258 120.034 119.800 -0.040 0.000 2.340 70 Q HA 0.566 4.905 4.340 -0.001 0.000 0.249 70 Q C 0.253 176.250 176.000 -0.004 0.000 0.957 70 Q CA -0.494 55.295 55.803 -0.025 0.000 0.882 70 Q CB 0.460 29.178 28.738 -0.032 0.000 1.235 70 Q HN 0.464 nan 8.270 nan 0.000 0.439 71 R N 1.609 122.111 120.500 0.003 0.000 2.561 71 R HA 0.743 5.083 4.340 -0.001 0.000 0.297 71 R C -1.937 174.368 176.300 0.007 0.000 0.969 71 R CA -0.251 55.858 56.100 0.014 0.000 0.879 71 R CB 1.681 31.995 30.300 0.024 0.000 1.178 71 R HN 0.670 nan 8.270 nan 0.000 0.445 72 A N 3.500 126.322 122.820 0.002 0.000 2.556 72 A HA 0.445 4.765 4.320 -0.001 0.000 0.294 72 A C -1.672 175.915 177.584 0.005 0.000 1.091 72 A CA -0.882 51.154 52.037 -0.002 0.000 0.704 72 A CB 1.794 20.786 19.000 -0.014 0.000 1.300 72 A HN 0.666 nan 8.150 nan 0.000 0.406 73 K N 1.596 122.004 120.400 0.012 0.000 2.293 73 K HA 0.591 4.910 4.320 -0.001 0.000 0.267 73 K C -1.816 174.802 176.600 0.030 0.000 1.010 73 K CA -0.485 55.821 56.287 0.031 0.000 0.875 73 K CB 0.602 33.120 32.500 0.029 0.000 1.106 73 K HN 0.457 nan 8.250 nan 0.000 0.450 74 L N 3.534 124.791 121.223 0.057 0.000 2.272 74 L HA 0.308 4.648 4.340 -0.001 0.000 0.289 74 L C -0.239 176.706 176.870 0.124 0.000 1.032 74 L CA -0.025 54.847 54.840 0.054 0.000 0.810 74 L CB 1.869 43.925 42.059 -0.005 0.000 1.205 74 L HN 0.616 nan 8.230 nan 0.000 0.422 75 T N 5.268 119.870 114.554 0.080 0.000 2.772 75 T HA 0.644 4.993 4.350 -0.001 0.000 0.288 75 T C -0.138 174.613 174.700 0.084 0.000 0.994 75 T CA -0.156 61.998 62.100 0.091 0.000 0.951 75 T CB 0.337 69.231 68.868 0.044 0.000 0.933 75 T HN 0.241 nan 8.240 nan 0.000 0.447 76 I N 3.310 123.966 120.570 0.143 0.000 2.406 76 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 76 I C 0.818 177.002 176.117 0.111 0.000 0.999 76 I CA -0.839 60.541 61.300 0.135 0.000 1.124 76 I CB 1.894 40.044 38.000 0.250 0.000 1.289 76 I HN 0.597 nan 8.210 nan 0.000 0.441 77 S N 5.652 121.377 115.700 0.041 0.000 2.614 77 S HA 0.362 4.831 4.470 -0.001 0.000 0.265 77 S C -1.944 172.723 174.600 0.112 0.000 1.303 77 S CA -1.056 57.175 58.200 0.052 0.000 1.000 77 S CB 0.920 64.108 63.200 -0.021 0.000 0.935 77 S HN 0.387 nan 8.310 nan 0.000 0.551 78 P HA -0.037 nan 4.420 nan 0.000 0.218 78 P C 0.487 177.859 177.300 0.120 0.000 1.148 78 P CA 1.132 64.305 63.100 0.122 0.000 0.822 78 P CB -0.100 31.689 31.700 0.148 0.000 0.784 79 D N -2.551 117.949 120.400 0.167 0.000 2.269 79 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 79 D C 0.867 177.323 176.300 0.260 0.000 0.963 79 D CA 0.945 55.062 54.000 0.194 0.000 0.864 79 D CB -0.393 40.568 40.800 0.268 0.000 0.936 79 D HN 0.194 nan 8.370 nan 0.000 0.505 80 Y N -0.614 119.682 120.300 -0.008 0.000 2.485 80 Y HA 0.507 5.057 4.550 -0.001 0.000 0.260 80 Y C 1.025 176.872 175.900 -0.089 0.000 1.173 80 Y CA -0.502 57.581 58.100 -0.029 0.000 1.252 80 Y CB 0.054 38.517 38.460 0.005 0.000 1.123 80 Y HN -0.098 nan 8.280 nan 0.000 0.524 81 A N -1.377 121.436 122.820 -0.011 0.000 3.132 81 A HA 0.347 4.666 4.320 -0.001 0.000 0.202 81 A C 0.063 177.378 177.584 -0.448 0.000 1.689 81 A CA -0.001 51.873 52.037 -0.272 0.000 1.770 81 A CB -0.238 18.714 19.000 -0.080 0.000 1.510 81 A HN 0.103 nan 8.150 nan 0.000 0.470 82 Y N 0.453 120.765 120.300 0.019 0.000 2.467 82 Y HA 0.442 4.991 4.550 -0.001 0.000 0.250 82 Y C 1.519 177.390 175.900 -0.047 0.000 1.155 82 Y CA 0.194 58.284 58.100 -0.017 0.000 1.249 82 Y CB 0.073 38.517 38.460 -0.027 0.000 1.146 82 Y HN 1.055 nan 8.280 nan 0.000 0.524 83 G N 1.033 109.862 108.800 0.048 0.000 2.593 83 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.237 83 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.237 83 G C 1.186 175.963 174.900 -0.204 0.000 1.312 83 G CA 0.010 45.094 45.100 -0.026 0.000 0.896 83 G HN 0.502 nan 8.290 nan 0.000 0.574 84 A N -1.824 120.809 122.820 -0.312 0.000 1.969 84 A HA 0.187 4.507 4.320 -0.001 0.000 0.218 84 A C 2.539 179.905 177.584 -0.363 0.000 1.169 84 A CA 3.052 54.690 52.037 -0.665 0.000 0.635 84 A CB -0.771 18.062 19.000 -0.279 0.000 0.810 84 A HN 1.412 nan 8.150 nan 0.000 0.445 85 T N -0.886 113.571 114.554 -0.162 0.000 2.896 85 T HA 0.372 4.722 4.350 -0.001 0.000 0.263 85 T C 1.410 176.065 174.700 -0.074 0.000 1.050 85 T CA 1.211 63.256 62.100 -0.093 0.000 1.140 85 T CB -0.568 68.270 68.868 -0.049 0.000 0.877 85 T HN 1.454 nan 8.240 nan 0.000 0.457 86 G N 0.966 109.751 108.800 -0.024 0.000 2.598 86 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 86 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 86 G C -0.355 174.513 174.900 -0.054 0.000 1.302 86 G CA 0.110 45.209 45.100 -0.001 0.000 0.903 86 G HN 0.800 nan 8.290 nan 0.000 0.575 87 H N 0.819 119.727 119.070 -0.270 0.000 3.036 87 H HA 0.563 5.118 4.556 -0.001 0.000 0.295 87 H C -2.584 172.608 175.328 -0.227 0.000 1.124 87 H CA -1.508 54.343 56.048 -0.327 0.000 1.507 87 H CB 1.514 30.882 29.762 -0.657 0.000 1.591 87 H HN 0.411 nan 8.280 nan 0.000 0.510 88 P HA 0.070 nan 4.420 nan 0.000 0.258 88 P C 0.848 178.084 177.300 -0.106 0.000 1.187 88 P CA 1.852 64.861 63.100 -0.151 0.000 0.767 88 P CB 0.667 32.266 31.700 -0.168 0.000 0.770 89 G N 2.539 111.304 108.800 -0.059 0.000 2.213 89 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.226 89 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.226 89 G C 0.579 175.468 174.900 -0.019 0.000 0.992 89 G CA 0.239 45.319 45.100 -0.033 0.000 0.632 89 G HN 0.498 nan 8.290 nan 0.000 0.511 90 I N -0.559 119.991 120.570 -0.032 0.000 4.079 90 I HA 0.352 4.521 4.170 -0.001 0.000 0.276 90 I C -0.070 175.948 176.117 -0.165 0.000 1.146 90 I CA -0.053 61.205 61.300 -0.070 0.000 1.324 90 I CB 0.466 38.413 38.000 -0.089 0.000 1.638 90 I HN -0.071 nan 8.210 nan 0.000 0.436 91 I N 3.067 123.518 120.570 -0.199 0.000 2.355 91 I HA 0.387 4.556 4.170 -0.001 0.000 0.288 91 I C -2.439 173.620 176.117 -0.097 0.000 0.999 91 I CA -2.410 58.755 61.300 -0.225 0.000 1.163 91 I CB 0.462 38.264 38.000 -0.331 0.000 1.316 91 I HN -0.214 nan 8.210 nan 0.000 0.454 92 P HA 0.221 nan 4.420 nan 0.000 0.271 92 P C -2.484 174.813 177.300 -0.005 0.000 1.244 92 P CA -1.057 62.035 63.100 -0.013 0.000 0.793 92 P CB -0.347 31.365 31.700 0.020 0.000 0.984 93 P HA -0.059 nan 4.420 nan 0.000 0.266 93 P C -0.290 177.046 177.300 0.060 0.000 1.193 93 P CA 0.744 63.819 63.100 -0.042 0.000 0.770 93 P CB -0.244 31.470 31.700 0.022 0.000 0.836 94 H N -1.376 117.723 119.070 0.049 0.000 2.626 94 H HA -0.192 4.363 4.556 -0.001 0.000 0.317 94 H C 0.046 175.407 175.328 0.056 0.000 1.140 94 H CA 0.722 56.800 56.048 0.051 0.000 1.134 94 H CB -1.582 28.202 29.762 0.037 0.000 1.486 94 H HN 0.484 nan 8.280 nan 0.000 0.417 95 A N 1.238 124.138 122.820 0.133 0.000 2.274 95 A HA 0.448 4.767 4.320 -0.001 0.000 0.309 95 A C 0.701 178.359 177.584 0.123 0.000 1.226 95 A CA -0.349 51.758 52.037 0.116 0.000 0.853 95 A CB 0.751 19.802 19.000 0.086 0.000 1.146 95 A HN 0.237 nan 8.150 nan 0.000 0.518 96 T N 3.530 118.151 114.554 0.112 0.000 2.851 96 T HA 0.426 4.776 4.350 -0.001 0.000 0.298 96 T C 0.132 174.914 174.700 0.138 0.000 0.977 96 T CA 0.318 62.486 62.100 0.114 0.000 1.126 96 T CB -0.032 68.887 68.868 0.084 0.000 0.916 96 T HN 0.430 nan 8.240 nan 0.000 0.529 97 L N 2.960 124.293 121.223 0.183 0.000 2.334 97 L HA 0.707 5.046 4.340 -0.001 0.000 0.272 97 L C -0.495 176.480 176.870 0.175 0.000 1.020 97 L CA -1.162 53.807 54.840 0.215 0.000 0.812 97 L CB 1.673 43.946 42.059 0.356 0.000 1.264 97 L HN 0.289 nan 8.230 nan 0.000 0.439 98 V N 2.112 122.058 119.914 0.054 0.000 2.443 98 V HA 0.407 4.526 4.120 -0.001 0.000 0.293 98 V C -0.754 175.304 176.094 -0.061 0.000 1.021 98 V CA -0.375 61.961 62.300 0.059 0.000 0.848 98 V CB 1.481 33.311 31.823 0.012 0.000 0.998 98 V HN 0.376 nan 8.190 nan 0.000 0.424 99 F N 2.480 122.497 119.950 0.112 0.000 2.443 99 F HA 0.479 5.006 4.527 -0.001 0.000 0.335 99 F C 0.350 176.174 175.800 0.041 0.000 1.104 99 F CA -0.607 57.461 58.000 0.113 0.000 1.013 99 F CB 1.575 40.698 39.000 0.206 0.000 1.136 99 F HN 0.435 nan 8.300 nan 0.000 0.470 100 D N 3.343 123.879 120.400 0.227 0.000 2.347 100 D HA 0.319 4.958 4.640 -0.001 0.000 0.235 100 D C -1.203 175.206 176.300 0.182 0.000 1.149 100 D CA 0.001 54.083 54.000 0.136 0.000 0.850 100 D CB 1.271 42.117 40.800 0.077 0.000 1.061 100 D HN 0.373 nan 8.370 nan 0.000 0.487 101 V N 2.642 122.605 119.914 0.083 0.000 2.735 101 V HA 0.593 4.713 4.120 -0.001 0.000 0.310 101 V C -1.192 174.935 176.094 0.054 0.000 1.061 101 V CA -0.770 61.573 62.300 0.071 0.000 0.913 101 V CB 1.962 33.668 31.823 -0.196 0.000 1.005 101 V HN 0.579 nan 8.190 nan 0.000 0.428 102 E N 4.542 124.813 120.200 0.119 0.000 2.191 102 E HA 0.420 4.769 4.350 -0.001 0.000 0.263 102 E C -1.572 175.089 176.600 0.103 0.000 0.881 102 E CA -0.977 55.481 56.400 0.096 0.000 0.757 102 E CB 1.865 31.636 29.700 0.118 0.000 1.147 102 E HN 0.809 nan 8.360 nan 0.000 0.414 103 L N 6.620 127.873 121.223 0.050 0.000 2.363 103 L HA 0.196 4.535 4.340 -0.001 0.000 0.286 103 L C 0.051 176.937 176.870 0.027 0.000 1.106 103 L CA 0.376 55.241 54.840 0.042 0.000 0.859 103 L CB 0.285 42.349 42.059 0.008 0.000 1.223 103 L HN 0.828 nan 8.230 nan 0.000 0.446 104 L N 4.432 125.679 121.223 0.039 0.000 2.127 104 L HA 0.119 4.458 4.340 -0.001 0.000 0.203 104 L C 0.620 177.487 176.870 -0.005 0.000 1.080 104 L CA 0.684 55.537 54.840 0.022 0.000 0.768 104 L CB -0.387 41.685 42.059 0.022 0.000 0.924 104 L HN 0.703 nan 8.230 nan 0.000 0.444 105 K N -0.860 119.532 120.400 -0.015 0.000 2.625 105 K HA 0.510 4.829 4.320 -0.001 0.000 0.284 105 K C -1.606 174.967 176.600 -0.045 0.000 0.984 105 K CA -0.771 55.498 56.287 -0.031 0.000 0.865 105 K CB 1.308 33.791 32.500 -0.028 0.000 1.468 105 K HN -0.158 nan 8.250 nan 0.000 0.407 106 L N 1.764 122.956 121.223 -0.052 0.000 2.329 106 L HA 0.550 4.890 4.340 -0.001 0.000 0.279 106 L C -0.289 176.545 176.870 -0.060 0.000 1.014 106 L CA -0.446 54.354 54.840 -0.066 0.000 0.814 106 L CB 1.778 43.800 42.059 -0.061 0.000 1.257 106 L HN 0.921 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.158 120.200 -0.070 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 107 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440