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 1d7j_1_B 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.480 174.900 -0.701 0.000 0.946 1 G CA 0.000 44.406 45.100 -1.157 0.000 0.502 2 V N 0.051 119.725 119.914 -0.400 0.000 2.709 2 V HA 0.805 4.925 4.120 0.000 0.000 0.308 2 V C -0.934 175.118 176.094 -0.070 0.000 1.062 2 V CA -0.492 61.724 62.300 -0.141 0.000 0.901 2 V CB 1.641 33.449 31.823 -0.026 0.000 1.003 2 V HN 0.976 nan 8.190 nan 0.000 0.425 3 Q N 4.388 124.173 119.800 -0.025 0.000 2.322 3 Q HA 0.680 5.020 4.340 0.000 0.000 0.265 3 Q C -1.741 174.267 176.000 0.015 0.000 0.985 3 Q CA -0.632 55.167 55.803 -0.007 0.000 0.849 3 Q CB 2.058 30.794 28.738 -0.003 0.000 1.274 3 Q HN 0.734 nan 8.270 nan 0.000 0.449 4 V N 4.469 124.392 119.914 0.015 0.000 2.350 4 V HA 0.344 4.464 4.120 0.000 0.000 0.276 4 V C -0.588 175.519 176.094 0.022 0.000 1.028 4 V CA -0.497 61.816 62.300 0.021 0.000 0.860 4 V CB 1.361 33.198 31.823 0.023 0.000 0.990 4 V HN 0.815 nan 8.190 nan 0.000 0.453 5 E N 2.559 122.773 120.200 0.024 0.000 2.176 5 E HA 0.413 4.763 4.350 0.000 0.000 0.267 5 E C -0.572 176.040 176.600 0.020 0.000 0.893 5 E CA -0.626 55.787 56.400 0.022 0.000 0.761 5 E CB 1.917 31.630 29.700 0.022 0.000 1.133 5 E HN 0.611 nan 8.360 nan 0.000 0.409 6 T N 2.957 117.523 114.554 0.019 0.000 2.919 6 T HA 0.159 4.509 4.350 0.000 0.000 0.302 6 T C 1.095 175.802 174.700 0.013 0.000 1.031 6 T CA 0.200 62.309 62.100 0.015 0.000 1.127 6 T CB 0.559 69.436 68.868 0.015 0.000 0.952 6 T HN 0.427 nan 8.240 nan 0.000 0.540 7 I N 0.764 121.340 120.570 0.010 0.000 3.718 7 I HA 0.134 4.304 4.170 0.000 0.000 0.297 7 I C 0.507 176.627 176.117 0.005 0.000 1.220 7 I CA 0.247 61.553 61.300 0.009 0.000 1.381 7 I CB 0.678 38.685 38.000 0.012 0.000 1.238 7 I HN 0.442 nan 8.210 nan 0.000 0.448 8 S N 1.577 117.278 115.700 0.003 0.000 2.546 8 S HA 0.376 4.846 4.470 0.000 0.000 0.272 8 S C -2.640 171.956 174.600 -0.008 0.000 1.140 8 S CA -0.823 57.376 58.200 -0.002 0.000 0.920 8 S CB 2.347 65.546 63.200 -0.002 0.000 1.083 8 S HN -0.077 nan 8.310 nan 0.000 0.476 9 P HA 0.325 nan 4.420 nan 0.000 0.274 9 P C 0.126 177.405 177.300 -0.035 0.000 1.231 9 P CA -0.080 63.009 63.100 -0.019 0.000 0.790 9 P CB 0.713 32.406 31.700 -0.013 0.000 0.951 10 G N 1.353 110.117 108.800 -0.060 0.000 2.736 10 G HA2 0.192 4.152 3.960 0.000 0.000 0.229 10 G HA3 0.192 4.152 3.960 0.000 0.000 0.229 10 G C 0.493 175.338 174.900 -0.092 0.000 1.380 10 G CA -0.256 44.791 45.100 -0.087 0.000 1.040 10 G HN 0.509 nan 8.290 nan 0.000 0.568 11 D N -1.652 118.676 120.400 -0.120 0.000 2.347 11 D HA 0.119 4.759 4.640 0.000 0.000 0.215 11 D C 1.694 177.933 176.300 -0.101 0.000 0.976 11 D CA 0.960 54.901 54.000 -0.098 0.000 0.884 11 D CB -0.506 40.237 40.800 -0.095 0.000 0.915 11 D HN 1.150 nan 8.370 nan 0.000 0.526 12 G N 0.669 109.373 108.800 -0.160 0.000 2.203 12 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 12 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 12 G C 1.037 175.910 174.900 -0.045 0.000 1.012 12 G CA 0.702 45.741 45.100 -0.102 0.000 0.749 12 G HN 0.524 nan 8.290 nan 0.000 0.512 13 R N -1.851 118.548 120.500 -0.169 0.000 2.663 13 R HA 0.126 4.466 4.340 0.000 0.000 0.199 13 R C 0.157 176.433 176.300 -0.041 0.000 0.870 13 R CA 0.553 56.654 56.100 0.002 0.000 1.040 13 R CB 0.353 30.656 30.300 0.006 0.000 1.524 13 R HN 0.236 nan 8.270 nan 0.000 0.643 14 T N 2.464 116.876 114.554 -0.237 0.000 2.747 14 T HA 0.405 4.755 4.350 0.000 0.000 0.301 14 T C -0.832 173.671 174.700 -0.328 0.000 0.952 14 T CA 0.031 62.034 62.100 -0.162 0.000 0.983 14 T CB 0.104 68.899 68.868 -0.121 0.000 0.930 14 T HN -0.099 nan 8.240 nan 0.000 0.494 15 F N 3.664 123.603 119.950 -0.017 0.000 2.443 15 F HA 0.438 4.965 4.527 0.000 0.000 0.335 15 F C -2.062 173.725 175.800 -0.023 0.000 1.104 15 F CA -2.886 55.104 58.000 -0.017 0.000 1.013 15 F CB 1.114 40.109 39.000 -0.009 0.000 1.136 15 F HN 0.299 nan 8.300 nan 0.000 0.470 16 P HA 0.062 nan 4.420 nan 0.000 0.268 16 P C -0.891 176.449 177.300 0.067 0.000 1.204 16 P CA -0.124 63.006 63.100 0.049 0.000 0.768 16 P CB 0.531 32.242 31.700 0.018 0.000 0.842 17 K N 3.000 123.418 120.400 0.030 0.000 2.208 17 K HA 0.407 4.727 4.320 0.000 0.000 0.247 17 K C 0.120 176.728 176.600 0.013 0.000 0.953 17 K CA -0.961 55.342 56.287 0.028 0.000 0.837 17 K CB 0.996 33.508 32.500 0.021 0.000 1.131 17 K HN 0.268 nan 8.250 nan 0.000 0.431 18 R N 0.150 120.663 120.500 0.021 0.000 2.538 18 R HA 0.147 4.487 4.340 0.000 0.000 0.282 18 R C 1.173 177.476 176.300 0.006 0.000 1.009 18 R CA 0.878 56.991 56.100 0.021 0.000 1.063 18 R CB -1.091 29.224 30.300 0.024 0.000 0.945 18 R HN 0.982 nan 8.270 nan 0.000 0.414 19 G N 1.441 110.241 108.800 0.000 0.000 2.232 19 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 19 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 19 G C 0.022 174.900 174.900 -0.036 0.000 0.996 19 G CA -0.211 44.882 45.100 -0.012 0.000 0.626 19 G HN 0.534 nan 8.290 nan 0.000 0.509 20 Q N 0.693 120.461 119.800 -0.052 0.000 2.306 20 Q HA 0.536 4.876 4.340 0.000 0.000 0.241 20 Q C -0.425 175.484 176.000 -0.151 0.000 0.948 20 Q CA 0.145 55.897 55.803 -0.085 0.000 0.886 20 Q CB 1.027 29.718 28.738 -0.079 0.000 1.227 20 Q HN 0.167 nan 8.270 nan 0.000 0.457 21 T N 1.655 116.109 114.554 -0.167 0.000 2.744 21 T HA 0.236 4.586 4.350 0.000 0.000 0.291 21 T C -0.478 174.035 174.700 -0.311 0.000 0.957 21 T CA -0.425 61.529 62.100 -0.243 0.000 1.002 21 T CB 0.077 68.843 68.868 -0.170 0.000 0.919 21 T HN 0.549 nan 8.240 nan 0.000 0.468 22 C N 4.223 123.195 119.300 -0.547 0.000 2.369 22 C HA 0.556 5.016 4.460 0.000 0.000 0.358 22 C C 0.504 175.292 174.990 -0.338 0.000 1.274 22 C CA -0.959 57.753 59.018 -0.511 0.000 1.935 22 C CB -0.207 27.023 27.740 -0.850 0.000 2.431 22 C HN 0.619 nan 8.230 nan 0.000 0.545 23 V N 5.305 125.120 119.914 -0.164 0.000 2.357 23 V HA 0.636 4.756 4.120 0.000 0.000 0.284 23 V C 0.123 176.218 176.094 0.001 0.000 1.018 23 V CA -0.122 62.133 62.300 -0.074 0.000 0.841 23 V CB 1.067 32.840 31.823 -0.083 0.000 0.991 23 V HN 0.818 nan 8.190 nan 0.000 0.437 24 V N 1.734 121.725 119.914 0.127 0.000 3.130 24 V HA 0.721 4.841 4.120 0.000 0.000 0.310 24 V C -1.138 175.097 176.094 0.235 0.000 1.158 24 V CA -0.706 61.705 62.300 0.184 0.000 1.029 24 V CB 2.537 34.522 31.823 0.270 0.000 1.057 24 V HN 0.747 nan 8.190 nan 0.000 0.436 25 H N 1.612 120.824 119.070 0.237 0.000 2.524 25 H HA 0.810 5.366 4.556 0.000 0.000 0.353 25 H C -1.250 174.228 175.328 0.251 0.000 1.136 25 H CA -0.127 56.035 56.048 0.191 0.000 1.193 25 H CB 1.809 31.618 29.762 0.078 0.000 1.558 25 H HN 0.943 nan 8.280 nan 0.000 0.515 26 Y N -0.967 119.535 120.300 0.337 0.000 2.670 26 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 26 Y C -1.456 174.554 175.900 0.184 0.000 1.185 26 Y CA -0.900 57.358 58.100 0.263 0.000 1.053 26 Y CB 1.173 39.886 38.460 0.422 0.000 1.298 26 Y HN 0.389 nan 8.280 nan 0.000 0.459 27 T N 1.600 116.320 114.554 0.277 0.000 3.011 27 T HA 0.629 4.979 4.350 0.000 0.000 0.303 27 T C -0.427 174.301 174.700 0.046 0.000 0.997 27 T CA -0.421 61.702 62.100 0.039 0.000 1.007 27 T CB 1.311 70.147 68.868 -0.053 0.000 1.017 27 T HN 1.135 nan 8.240 nan 0.000 0.443 28 G N 2.689 111.312 108.800 -0.296 0.000 2.356 28 G HA2 0.729 4.689 3.960 0.000 0.000 0.322 28 G HA3 0.729 4.689 3.960 0.000 0.000 0.322 28 G C -0.821 173.462 174.900 -1.029 0.000 1.125 28 G CA -0.628 43.842 45.100 -1.049 0.000 0.885 28 G HN 0.595 nan 8.290 nan 0.000 0.467 29 M N 1.081 120.351 119.600 -0.550 0.000 2.593 29 M HA 0.432 4.912 4.480 0.000 0.000 0.290 29 M C -0.402 175.986 176.300 0.146 0.000 1.244 29 M CA -0.602 54.637 55.300 -0.102 0.000 0.857 29 M CB 2.572 35.118 32.600 -0.091 0.000 1.738 29 M HN 0.221 nan 8.290 nan 0.000 0.461 30 L N 0.658 121.995 121.223 0.190 0.000 2.469 30 L HA 0.301 4.642 4.340 0.000 0.000 0.253 30 L C 1.290 178.200 176.870 0.066 0.000 1.143 30 L CA -0.359 54.554 54.840 0.121 0.000 0.804 30 L CB 0.451 42.558 42.059 0.080 0.000 1.214 30 L HN 0.786 nan 8.230 nan 0.000 0.476 31 E N 0.621 120.853 120.200 0.053 0.000 2.114 31 E HA -0.273 4.077 4.350 0.000 0.000 0.199 31 E C 1.178 177.797 176.600 0.031 0.000 1.008 31 E CA 1.776 58.200 56.400 0.042 0.000 0.810 31 E CB -0.116 29.607 29.700 0.039 0.000 0.739 31 E HN 0.739 nan 8.360 nan 0.000 0.456 32 D N -0.774 119.644 120.400 0.030 0.000 2.392 32 D HA -0.057 4.583 4.640 0.000 0.000 0.228 32 D C 1.277 177.588 176.300 0.019 0.000 1.003 32 D CA 0.977 54.990 54.000 0.022 0.000 0.917 32 D CB 0.020 40.831 40.800 0.020 0.000 0.890 32 D HN 0.308 nan 8.370 nan 0.000 0.532 33 G N 0.442 109.255 108.800 0.021 0.000 2.175 33 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 33 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 33 G C 0.179 175.085 174.900 0.010 0.000 0.982 33 G CA 0.128 45.234 45.100 0.010 0.000 0.641 33 G HN 0.612 nan 8.290 nan 0.000 0.527 34 K N 1.284 121.702 120.400 0.030 0.000 2.378 34 K HA 0.320 4.640 4.320 0.000 0.000 0.288 34 K C 0.713 177.346 176.600 0.055 0.000 1.057 34 K CA -0.442 55.868 56.287 0.038 0.000 0.971 34 K CB 0.284 32.813 32.500 0.049 0.000 0.975 34 K HN 0.245 nan 8.250 nan 0.000 0.475 35 K N 4.931 125.335 120.400 0.007 0.000 2.368 35 K HA 0.003 4.323 4.320 0.000 0.000 0.282 35 K C 0.183 176.796 176.600 0.021 0.000 1.035 35 K CA -0.099 56.154 56.287 -0.057 0.000 0.973 35 K CB 0.327 32.776 32.500 -0.084 0.000 0.957 35 K HN 0.666 nan 8.250 nan 0.000 0.474 36 F N 0.639 120.561 119.950 -0.047 0.000 2.752 36 F HA 0.419 4.946 4.527 0.000 0.000 0.310 36 F C -0.366 175.421 175.800 -0.021 0.000 1.097 36 F CA -0.746 57.228 58.000 -0.043 0.000 1.238 36 F CB 0.659 39.622 39.000 -0.063 0.000 1.061 36 F HN 0.406 nan 8.300 nan 0.000 0.591 37 D N 0.038 120.218 120.400 -0.367 0.000 2.706 37 D HA 0.461 5.101 4.640 0.000 0.000 0.225 37 D C -1.635 174.541 176.300 -0.207 0.000 1.241 37 D CA -0.175 53.733 54.000 -0.152 0.000 0.784 37 D CB 2.349 43.179 40.800 0.050 0.000 1.521 37 D HN 0.051 nan 8.370 nan 0.000 0.461 38 S N 0.697 116.268 115.700 -0.216 0.000 2.584 38 S HA 0.361 4.831 4.470 0.000 0.000 0.280 38 S C 0.561 174.912 174.600 -0.414 0.000 1.162 38 S CA 0.133 58.095 58.200 -0.397 0.000 0.951 38 S CB 0.781 63.834 63.200 -0.246 0.000 1.108 38 S HN 0.466 nan 8.310 nan 0.000 0.464 39 S N 4.615 119.911 115.700 -0.673 0.000 2.436 39 S HA 0.001 4.471 4.470 0.000 0.000 0.228 39 S C 1.642 176.201 174.600 -0.068 0.000 1.014 39 S CA 0.178 58.237 58.200 -0.236 0.000 0.950 39 S CB -0.311 62.853 63.200 -0.061 0.000 0.784 39 S HN 0.762 nan 8.310 nan 0.000 0.504 40 R N 1.401 121.757 120.500 -0.240 0.000 2.120 40 R HA -0.038 4.302 4.340 0.000 0.000 0.234 40 R C 1.493 177.681 176.300 -0.186 0.000 1.123 40 R CA 1.521 57.404 56.100 -0.362 0.000 0.975 40 R CB -0.426 29.648 30.300 -0.377 0.000 0.866 40 R HN 0.443 nan 8.270 nan 0.000 0.446 41 D N 0.256 120.571 120.400 -0.141 0.000 2.178 41 D HA -0.101 4.539 4.640 0.000 0.000 0.202 41 D C 1.633 177.905 176.300 -0.046 0.000 0.974 41 D CA 1.098 55.046 54.000 -0.087 0.000 0.841 41 D CB -0.030 40.722 40.800 -0.080 0.000 0.953 41 D HN 0.174 nan 8.370 nan 0.000 0.478 42 R N 0.508 120.991 120.500 -0.027 0.000 2.297 42 R HA 0.069 4.409 4.340 0.000 0.000 0.197 42 R C 0.438 176.766 176.300 0.046 0.000 0.943 42 R CA 0.005 56.115 56.100 0.016 0.000 1.038 42 R CB -0.167 30.156 30.300 0.039 0.000 0.957 42 R HN 0.125 nan 8.270 nan 0.000 0.484 43 N N 1.099 119.829 118.700 0.049 0.000 2.727 43 N HA -0.204 4.536 4.740 0.000 0.000 0.249 43 N C -1.230 174.380 175.510 0.166 0.000 1.048 43 N CA 0.664 53.771 53.050 0.094 0.000 0.714 43 N CB -0.332 38.181 38.487 0.044 0.000 0.959 43 N HN 0.010 nan 8.380 nan 0.000 0.544 44 K N 0.779 121.323 120.400 0.238 0.000 2.615 44 K HA 0.514 4.834 4.320 0.000 0.000 0.249 44 K C -2.803 173.885 176.600 0.147 0.000 0.977 44 K CA -1.536 54.848 56.287 0.161 0.000 0.833 44 K CB 1.577 34.149 32.500 0.121 0.000 1.208 44 K HN -0.106 nan 8.250 nan 0.000 0.443 45 P HA 0.142 nan 4.420 nan 0.000 0.270 45 P C -1.066 176.319 177.300 0.140 0.000 1.223 45 P CA -0.188 62.782 63.100 -0.217 0.000 0.785 45 P CB 0.310 31.838 31.700 -0.287 0.000 0.923 46 F N 2.082 122.112 119.950 0.134 0.000 2.450 46 F HA 0.466 4.993 4.527 -0.000 0.000 0.332 46 F C -0.066 175.886 175.800 0.252 0.000 1.093 46 F CA -0.540 57.622 58.000 0.270 0.000 1.003 46 F CB 1.256 40.571 39.000 0.526 0.000 1.151 46 F HN 0.080 nan 8.300 nan 0.000 0.474 47 K N 6.457 126.502 120.400 -0.592 0.000 2.316 47 K HA 0.558 4.878 4.320 0.000 0.000 0.251 47 K C -1.696 174.574 176.600 -0.551 0.000 0.934 47 K CA -0.786 55.246 56.287 -0.424 0.000 0.802 47 K CB 2.568 34.920 32.500 -0.247 0.000 1.171 47 K HN 0.612 nan 8.250 nan 0.000 0.426 48 F N -0.807 118.919 119.950 -0.374 0.000 2.641 48 F HA 0.466 4.993 4.527 0.000 0.000 0.308 48 F C -1.127 174.625 175.800 -0.080 0.000 1.105 48 F CA -1.303 56.565 58.000 -0.221 0.000 0.964 48 F CB 1.362 40.318 39.000 -0.073 0.000 1.294 48 F HN 0.378 nan 8.300 nan 0.000 0.442 49 M N 4.957 124.575 119.600 0.030 0.000 2.108 49 M HA 0.427 4.907 4.480 0.000 0.000 0.354 49 M C -1.112 175.246 176.300 0.096 0.000 1.229 49 M CA -1.056 54.217 55.300 -0.046 0.000 1.081 49 M CB 0.981 33.575 32.600 -0.009 0.000 1.606 49 M HN 0.850 nan 8.290 nan 0.000 0.467 50 L N 6.311 127.527 121.223 -0.012 0.000 2.499 50 L HA 0.280 4.620 4.340 0.000 0.000 0.273 50 L C 1.028 177.966 176.870 0.114 0.000 1.195 50 L CA 2.034 56.956 54.840 0.137 0.000 0.882 50 L CB 0.561 42.651 42.059 0.050 0.000 1.133 50 L HN 0.998 nan 8.230 nan 0.000 0.483 51 G N 2.954 111.839 108.800 0.142 0.000 2.217 51 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 51 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 51 G C 0.957 175.897 174.900 0.066 0.000 0.990 51 G CA 0.276 45.426 45.100 0.083 0.000 0.627 51 G HN 0.540 nan 8.290 nan 0.000 0.522 52 K N 0.671 121.123 120.400 0.086 0.000 2.404 52 K HA 0.253 4.573 4.320 0.000 0.000 0.194 52 K C 1.290 177.919 176.600 0.048 0.000 1.023 52 K CA 0.584 56.907 56.287 0.060 0.000 1.094 52 K CB 0.039 32.576 32.500 0.061 0.000 0.841 52 K HN 0.751 nan 8.250 nan 0.000 0.523 53 Q N 0.088 119.917 119.800 0.049 0.000 2.475 53 Q HA -0.224 4.116 4.340 0.000 0.000 0.280 53 Q C -0.083 175.912 176.000 -0.009 0.000 1.234 53 Q CA 0.814 56.620 55.803 0.004 0.000 0.873 53 Q CB -1.681 27.048 28.738 -0.016 0.000 1.256 53 Q HN 0.444 nan 8.270 nan 0.000 0.475 54 E N -0.390 119.824 120.200 0.024 0.000 2.478 54 E HA 0.059 4.409 4.350 0.000 0.000 0.194 54 E C 0.840 177.405 176.600 -0.059 0.000 1.045 54 E CA 0.875 57.289 56.400 0.023 0.000 0.868 54 E CB 0.480 30.239 29.700 0.098 0.000 0.885 54 E HN 0.418 nan 8.360 nan 0.000 0.505 55 V N -1.479 118.335 119.914 -0.168 0.000 3.158 55 V HA 0.436 4.556 4.120 0.000 0.000 0.311 55 V C 0.140 176.022 176.094 -0.353 0.000 1.181 55 V CA -1.602 60.464 62.300 -0.390 0.000 1.054 55 V CB 1.382 32.799 31.823 -0.677 0.000 1.085 55 V HN 0.096 nan 8.190 nan 0.000 0.446 56 I N -1.108 119.160 120.570 -0.503 0.000 2.892 56 I HA 0.350 4.520 4.170 0.000 0.000 0.287 56 I C 1.692 177.689 176.117 -0.200 0.000 1.205 56 I CA -0.168 60.890 61.300 -0.402 0.000 1.409 56 I CB 0.361 38.034 38.000 -0.544 0.000 1.367 56 I HN 0.889 nan 8.210 nan 0.000 0.597 57 R N 3.689 124.093 120.500 -0.159 0.000 2.103 57 R HA -0.156 4.184 4.340 0.000 0.000 0.242 57 R C 2.070 178.422 176.300 0.086 0.000 1.142 57 R CA 2.153 58.196 56.100 -0.095 0.000 0.960 57 R CB -0.834 29.297 30.300 -0.282 0.000 0.858 57 R HN 1.039 nan 8.270 nan 0.000 0.439 58 G N -0.520 108.400 108.800 0.199 0.000 2.462 58 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 58 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 58 G C 0.720 175.755 174.900 0.224 0.000 1.121 58 G CA 0.693 45.976 45.100 0.305 0.000 0.758 58 G HN 0.403 nan 8.290 nan 0.000 0.559 59 W N 0.910 122.118 121.300 -0.154 0.000 2.441 59 W HA 0.177 4.837 4.660 0.000 0.000 0.302 59 W C 2.624 179.101 176.519 -0.071 0.000 1.191 59 W CA 0.767 57.980 57.345 -0.221 0.000 1.327 59 W CB -0.226 28.942 29.460 -0.487 0.000 1.128 59 W HN 0.205 nan 8.180 nan 0.000 0.522 60 E N 0.168 120.476 120.200 0.180 0.000 2.058 60 E HA -0.232 4.118 4.350 0.000 0.000 0.194 60 E C 1.748 178.445 176.600 0.162 0.000 0.997 60 E CA 1.729 58.242 56.400 0.189 0.000 0.801 60 E CB -0.378 29.391 29.700 0.114 0.000 0.746 60 E HN 0.487 nan 8.360 nan 0.000 0.450 61 E N -0.291 119.996 120.200 0.145 0.000 2.158 61 E HA -0.053 4.298 4.350 0.000 0.000 0.191 61 E C 2.115 178.780 176.600 0.108 0.000 0.982 61 E CA 0.669 57.151 56.400 0.136 0.000 0.823 61 E CB -0.027 29.786 29.700 0.188 0.000 0.766 61 E HN 0.255 nan 8.360 nan 0.000 0.468 62 G N 0.680 109.534 108.800 0.090 0.000 2.396 62 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 62 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 62 G C 1.679 176.590 174.900 0.018 0.000 1.166 62 G CA 0.233 45.355 45.100 0.035 0.000 0.793 62 G HN 0.087 nan 8.290 nan 0.000 0.533 63 V N 1.564 121.487 119.914 0.016 0.000 2.626 63 V HA -0.029 4.091 4.120 0.000 0.000 0.252 63 V C 3.176 179.329 176.094 0.097 0.000 1.067 63 V CA 1.569 63.890 62.300 0.036 0.000 1.081 63 V CB -0.425 31.475 31.823 0.128 0.000 0.686 63 V HN 0.433 nan 8.190 nan 0.000 0.468 64 A N -0.750 122.144 122.820 0.123 0.000 2.121 64 A HA -0.193 4.127 4.320 0.000 0.000 0.218 64 A C 2.017 179.706 177.584 0.176 0.000 1.154 64 A CA 1.192 53.309 52.037 0.134 0.000 0.679 64 A CB -0.311 18.754 19.000 0.108 0.000 0.795 64 A HN 0.644 nan 8.150 nan 0.000 0.458 65 Q N -1.118 118.777 119.800 0.157 0.000 2.280 65 Q HA 0.320 4.660 4.340 0.000 0.000 0.201 65 Q C -0.103 176.079 176.000 0.303 0.000 0.890 65 Q CA -0.138 55.785 55.803 0.199 0.000 0.947 65 Q CB 0.300 29.098 28.738 0.101 0.000 1.081 65 Q HN 0.637 nan 8.270 nan 0.000 0.502 66 M N 0.346 120.069 119.600 0.206 0.000 2.528 66 M HA 0.290 4.770 4.480 0.000 0.000 0.318 66 M C -0.082 176.142 176.300 -0.126 0.000 1.195 66 M CA -0.590 54.748 55.300 0.063 0.000 1.000 66 M CB 1.943 34.540 32.600 -0.005 0.000 1.615 66 M HN -0.077 nan 8.290 nan 0.000 0.469 67 S N 0.271 115.770 115.700 -0.335 0.000 2.621 67 S HA 0.627 5.097 4.470 0.000 0.000 0.302 67 S C -0.389 174.038 174.600 -0.289 0.000 1.093 67 S CA -1.073 56.775 58.200 -0.587 0.000 1.017 67 S CB 1.271 63.979 63.200 -0.821 0.000 1.077 67 S HN 0.455 nan 8.310 nan 0.000 0.517 68 V N 2.349 122.112 119.914 -0.252 0.000 2.584 68 V HA 0.403 4.523 4.120 0.000 0.000 0.303 68 V C 1.685 177.708 176.094 -0.118 0.000 1.035 68 V CA 1.598 63.809 62.300 -0.149 0.000 1.172 68 V CB -0.476 31.273 31.823 -0.124 0.000 0.896 68 V HN 1.548 nan 8.190 nan 0.000 0.486 69 G N 3.188 111.940 108.800 -0.080 0.000 2.232 69 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 69 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 69 G C 0.315 175.187 174.900 -0.046 0.000 0.996 69 G CA 0.276 45.343 45.100 -0.055 0.000 0.626 69 G HN 0.755 nan 8.290 nan 0.000 0.509 70 Q N 0.650 120.412 119.800 -0.064 0.000 2.352 70 Q HA 0.532 4.872 4.340 0.000 0.000 0.260 70 Q C 0.262 176.247 176.000 -0.024 0.000 0.976 70 Q CA -0.401 55.373 55.803 -0.047 0.000 0.881 70 Q CB 0.448 29.148 28.738 -0.064 0.000 1.235 70 Q HN 0.485 nan 8.270 nan 0.000 0.419 71 R N 1.883 122.376 120.500 -0.010 0.000 2.437 71 R HA 0.731 5.071 4.340 0.000 0.000 0.310 71 R C -1.896 174.406 176.300 0.003 0.000 0.955 71 R CA -0.211 55.891 56.100 0.004 0.000 0.851 71 R CB 1.514 31.821 30.300 0.013 0.000 1.161 71 R HN 0.641 nan 8.270 nan 0.000 0.446 72 A N 3.649 126.472 122.820 0.005 0.000 2.587 72 A HA 0.436 4.756 4.320 0.000 0.000 0.293 72 A C -1.608 175.990 177.584 0.023 0.000 1.087 72 A CA -0.895 51.148 52.037 0.009 0.000 0.692 72 A CB 1.754 20.754 19.000 0.001 0.000 1.291 72 A HN 0.687 nan 8.150 nan 0.000 0.407 73 K N 1.667 122.087 120.400 0.034 0.000 2.263 73 K HA 0.632 4.952 4.320 0.000 0.000 0.272 73 K C -1.444 175.195 176.600 0.065 0.000 1.033 73 K CA -0.317 56.004 56.287 0.057 0.000 0.884 73 K CB 0.431 32.960 32.500 0.048 0.000 1.107 73 K HN 0.624 nan 8.250 nan 0.000 0.460 74 L N 3.944 125.231 121.223 0.106 0.000 2.282 74 L HA 0.337 4.677 4.340 0.000 0.000 0.288 74 L C -0.259 176.720 176.870 0.181 0.000 1.033 74 L CA -0.760 54.149 54.840 0.116 0.000 0.807 74 L CB 1.808 43.920 42.059 0.089 0.000 1.209 74 L HN 0.629 nan 8.230 nan 0.000 0.423 75 T N 4.781 119.408 114.554 0.123 0.000 2.758 75 T HA 0.605 4.955 4.350 0.000 0.000 0.285 75 T C -0.083 174.686 174.700 0.115 0.000 0.981 75 T CA -0.207 61.966 62.100 0.121 0.000 0.965 75 T CB 0.859 69.768 68.868 0.068 0.000 0.927 75 T HN 0.288 nan 8.240 nan 0.000 0.448 76 I N 2.996 123.671 120.570 0.176 0.000 2.436 76 I HA 0.357 4.527 4.170 0.000 0.000 0.289 76 I C 0.752 176.948 176.117 0.132 0.000 1.010 76 I CA -0.948 60.446 61.300 0.157 0.000 1.098 76 I CB 1.953 40.124 38.000 0.287 0.000 1.266 76 I HN 0.602 nan 8.210 nan 0.000 0.434 77 S N 5.077 120.815 115.700 0.063 0.000 2.603 77 S HA 0.326 4.797 4.470 0.000 0.000 0.268 77 S C -1.947 172.747 174.600 0.157 0.000 1.317 77 S CA -1.002 57.249 58.200 0.085 0.000 1.012 77 S CB 1.135 64.352 63.200 0.028 0.000 0.926 77 S HN 0.385 nan 8.310 nan 0.000 0.539 78 P HA -0.214 nan 4.420 nan 0.000 0.216 78 P C 1.116 178.503 177.300 0.144 0.000 1.157 78 P CA 1.741 64.932 63.100 0.151 0.000 0.880 78 P CB -0.177 31.626 31.700 0.172 0.000 0.791 79 D N -2.181 118.330 120.400 0.186 0.000 2.309 79 D HA -0.197 4.443 4.640 0.000 0.000 0.212 79 D C 1.006 177.410 176.300 0.172 0.000 0.968 79 D CA 1.255 55.361 54.000 0.176 0.000 0.882 79 D CB -0.887 40.038 40.800 0.208 0.000 0.918 79 D HN 0.267 nan 8.370 nan 0.000 0.503 80 Y N 0.236 120.535 120.300 -0.001 0.000 2.467 80 Y HA 0.507 5.057 4.550 0.000 0.000 0.250 80 Y C 1.641 177.491 175.900 -0.083 0.000 1.155 80 Y CA -0.300 57.785 58.100 -0.024 0.000 1.249 80 Y CB 0.689 39.158 38.460 0.015 0.000 1.146 80 Y HN 0.150 nan 8.280 nan 0.000 0.524 81 A N -1.413 121.419 122.820 0.020 0.000 2.611 81 A HA 0.309 4.629 4.320 0.000 0.000 0.208 81 A C 0.064 177.399 177.584 -0.414 0.000 1.958 81 A CA -0.032 51.885 52.037 -0.201 0.000 1.718 81 A CB -0.280 18.745 19.000 0.043 0.000 1.357 81 A HN 0.140 nan 8.150 nan 0.000 0.428 82 Y N 0.922 121.231 120.300 0.015 0.000 2.555 82 Y HA 0.430 4.980 4.550 0.000 0.000 0.259 82 Y C 1.621 177.494 175.900 -0.046 0.000 1.179 82 Y CA 0.154 58.241 58.100 -0.023 0.000 1.230 82 Y CB 0.014 38.454 38.460 -0.033 0.000 1.146 82 Y HN 0.945 nan 8.280 nan 0.000 0.526 83 G N 1.333 110.165 108.800 0.054 0.000 2.575 83 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 83 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 83 G C 1.271 176.072 174.900 -0.166 0.000 1.264 83 G CA 0.248 45.337 45.100 -0.017 0.000 0.935 83 G HN 0.512 nan 8.290 nan 0.000 0.568 84 A N -1.633 121.033 122.820 -0.257 0.000 1.898 84 A HA 0.155 4.475 4.320 0.000 0.000 0.216 84 A C 2.748 180.147 177.584 -0.309 0.000 1.181 84 A CA 3.524 55.239 52.037 -0.537 0.000 0.620 84 A CB -1.101 17.744 19.000 -0.258 0.000 0.819 84 A HN 2.203 nan 8.150 nan 0.000 0.442 85 T N -3.331 111.134 114.554 -0.149 0.000 2.904 85 T HA 0.354 4.704 4.350 0.000 0.000 0.267 85 T C 1.587 176.234 174.700 -0.088 0.000 1.059 85 T CA 1.307 63.347 62.100 -0.100 0.000 1.137 85 T CB -0.879 67.951 68.868 -0.065 0.000 0.879 85 T HN 1.803 nan 8.240 nan 0.000 0.467 86 G N 1.581 110.354 108.800 -0.046 0.000 2.566 86 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 86 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 86 G C -0.141 174.726 174.900 -0.055 0.000 1.225 86 G CA 0.438 45.525 45.100 -0.022 0.000 0.966 86 G HN 1.104 nan 8.290 nan 0.000 0.560 87 H N 0.975 119.900 119.070 -0.242 0.000 2.808 87 H HA 0.541 5.097 4.556 0.000 0.000 0.268 87 H C -2.602 172.603 175.328 -0.206 0.000 1.306 87 H CA -1.207 54.682 56.048 -0.264 0.000 1.565 87 H CB 1.181 30.666 29.762 -0.462 0.000 1.632 87 H HN 0.414 nan 8.280 nan 0.000 0.525 88 P HA -0.028 nan 4.420 nan 0.000 0.259 88 P C 0.983 178.230 177.300 -0.088 0.000 1.155 88 P CA 2.421 65.431 63.100 -0.150 0.000 0.759 88 P CB 0.585 32.186 31.700 -0.165 0.000 0.753 89 G N 2.375 111.146 108.800 -0.048 0.000 2.279 89 G HA2 -0.278 3.682 3.960 0.000 0.000 0.223 89 G HA3 -0.278 3.682 3.960 0.000 0.000 0.223 89 G C 0.688 175.580 174.900 -0.013 0.000 1.015 89 G CA 0.329 45.418 45.100 -0.017 0.000 0.621 89 G HN 0.495 nan 8.290 nan 0.000 0.506 90 I N -0.099 120.459 120.570 -0.021 0.000 3.650 90 I HA 0.379 4.549 4.170 0.000 0.000 0.261 90 I C 0.174 176.143 176.117 -0.247 0.000 1.154 90 I CA -0.022 61.209 61.300 -0.115 0.000 1.418 90 I CB 0.317 38.214 38.000 -0.171 0.000 1.539 90 I HN -0.069 nan 8.210 nan 0.000 0.449 91 I N 4.208 124.612 120.570 -0.277 0.000 2.355 91 I HA 0.342 4.512 4.170 0.000 0.000 0.288 91 I C -2.370 173.646 176.117 -0.167 0.000 0.999 91 I CA -2.436 58.668 61.300 -0.327 0.000 1.163 91 I CB 0.641 38.356 38.000 -0.474 0.000 1.316 91 I HN -0.111 nan 8.210 nan 0.000 0.454 92 P HA 0.297 nan 4.420 nan 0.000 0.274 92 P C -2.729 174.543 177.300 -0.047 0.000 1.256 92 P CA -1.604 61.458 63.100 -0.063 0.000 0.795 92 P CB -0.277 31.403 31.700 -0.033 0.000 1.038 93 P HA -0.008 nan 4.420 nan 0.000 0.269 93 P C -0.028 177.269 177.300 -0.004 0.000 1.209 93 P CA 0.686 63.730 63.100 -0.093 0.000 0.776 93 P CB -0.345 31.323 31.700 -0.054 0.000 0.876 94 H N -1.437 117.653 119.070 0.033 0.000 2.741 94 H HA -0.197 4.359 4.556 0.000 0.000 0.305 94 H C 0.134 175.488 175.328 0.042 0.000 1.169 94 H CA 0.710 56.782 56.048 0.040 0.000 1.144 94 H CB -1.736 28.044 29.762 0.029 0.000 1.397 94 H HN 0.506 nan 8.280 nan 0.000 0.409 95 A N 1.013 123.899 122.820 0.109 0.000 2.328 95 A HA 0.453 4.773 4.320 0.000 0.000 0.284 95 A C 0.710 178.362 177.584 0.113 0.000 1.160 95 A CA -0.181 51.909 52.037 0.089 0.000 0.818 95 A CB 0.696 19.715 19.000 0.032 0.000 1.087 95 A HN 0.234 nan 8.150 nan 0.000 0.504 96 T N 3.511 118.127 114.554 0.103 0.000 2.780 96 T HA 0.491 4.841 4.350 0.000 0.000 0.294 96 T C -0.044 174.731 174.700 0.125 0.000 0.949 96 T CA 0.172 62.340 62.100 0.114 0.000 1.074 96 T CB -0.040 68.879 68.868 0.086 0.000 0.910 96 T HN 0.433 nan 8.240 nan 0.000 0.501 97 L N 3.149 124.481 121.223 0.182 0.000 2.334 97 L HA 0.743 5.083 4.340 0.000 0.000 0.272 97 L C -0.515 176.451 176.870 0.161 0.000 1.020 97 L CA -1.208 53.743 54.840 0.185 0.000 0.812 97 L CB 1.750 44.007 42.059 0.330 0.000 1.264 97 L HN 0.273 nan 8.230 nan 0.000 0.439 98 V N 2.085 122.004 119.914 0.009 0.000 2.444 98 V HA 0.456 4.576 4.120 0.000 0.000 0.294 98 V C -0.856 175.164 176.094 -0.122 0.000 1.022 98 V CA -0.374 61.947 62.300 0.035 0.000 0.850 98 V CB 1.633 33.471 31.823 0.024 0.000 0.992 98 V HN 0.384 nan 8.190 nan 0.000 0.426 99 F N 2.467 122.501 119.950 0.141 0.000 2.507 99 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 99 F C 0.133 175.977 175.800 0.072 0.000 1.116 99 F CA -0.648 57.439 58.000 0.145 0.000 0.930 99 F CB 1.799 40.935 39.000 0.226 0.000 1.146 99 F HN 0.413 nan 8.300 nan 0.000 0.447 100 D N 3.631 124.173 120.400 0.238 0.000 2.373 100 D HA 0.424 5.064 4.640 0.000 0.000 0.227 100 D C -1.258 175.147 176.300 0.175 0.000 1.091 100 D CA -0.013 54.071 54.000 0.140 0.000 0.840 100 D CB 1.317 42.163 40.800 0.077 0.000 1.060 100 D HN 0.227 nan 8.370 nan 0.000 0.502 101 V N 3.906 123.878 119.914 0.095 0.000 2.604 101 V HA 0.386 4.506 4.120 0.000 0.000 0.305 101 V C -0.079 176.036 176.094 0.034 0.000 1.043 101 V CA -0.905 61.424 62.300 0.049 0.000 0.888 101 V CB 1.920 33.639 31.823 -0.175 0.000 0.995 101 V HN 0.519 nan 8.190 nan 0.000 0.429 102 E N 3.333 123.580 120.200 0.079 0.000 2.185 102 E HA 0.462 4.812 4.350 0.000 0.000 0.261 102 E C -1.428 175.201 176.600 0.049 0.000 0.879 102 E CA -0.884 55.552 56.400 0.061 0.000 0.756 102 E CB 1.786 31.543 29.700 0.095 0.000 1.152 102 E HN 0.600 nan 8.360 nan 0.000 0.416 103 L N 6.692 127.916 121.223 0.002 0.000 2.312 103 L HA 0.208 4.548 4.340 0.000 0.000 0.287 103 L C 0.107 176.963 176.870 -0.024 0.000 1.091 103 L CA 0.333 55.162 54.840 -0.018 0.000 0.846 103 L CB 0.307 42.336 42.059 -0.051 0.000 1.219 103 L HN 0.837 nan 8.230 nan 0.000 0.439 104 L N 4.554 125.768 121.223 -0.016 0.000 2.095 104 L HA 0.058 4.398 4.340 0.000 0.000 0.204 104 L C 0.796 177.641 176.870 -0.043 0.000 1.080 104 L CA 0.872 55.699 54.840 -0.023 0.000 0.759 104 L CB -0.456 41.586 42.059 -0.028 0.000 0.914 104 L HN 0.728 nan 8.230 nan 0.000 0.439 105 K N -1.175 119.189 120.400 -0.059 0.000 2.735 105 K HA 0.515 4.835 4.320 0.000 0.000 0.295 105 K C -1.579 174.968 176.600 -0.089 0.000 1.052 105 K CA -0.863 55.383 56.287 -0.068 0.000 0.853 105 K CB 1.305 33.771 32.500 -0.058 0.000 1.535 105 K HN -0.169 nan 8.250 nan 0.000 0.383 106 L N 0.756 121.927 121.223 -0.087 0.000 2.362 106 L HA 0.565 4.905 4.340 0.000 0.000 0.271 106 L C -0.559 176.259 176.870 -0.086 0.000 1.002 106 L CA -0.703 54.075 54.840 -0.102 0.000 0.818 106 L CB 2.168 44.174 42.059 -0.089 0.000 1.298 106 L HN 0.734 nan 8.230 nan 0.000 0.420 107 E N 0.000 120.142 120.200 -0.097 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 107 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440