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 1d7i_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 0.000 174.504 174.900 -0.660 0.000 0.946 1 G CA 0.000 44.344 45.100 -1.260 0.000 0.502 2 V N -0.183 119.584 119.914 -0.245 0.000 2.769 2 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 2 V C -1.001 175.079 176.094 -0.024 0.000 1.061 2 V CA -0.576 61.689 62.300 -0.060 0.000 0.931 2 V CB 1.838 33.701 31.823 0.066 0.000 1.010 2 V HN 0.882 nan 8.190 nan 0.000 0.433 3 Q N 3.635 123.438 119.800 0.004 0.000 2.327 3 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 3 Q C -1.849 174.169 176.000 0.030 0.000 1.022 3 Q CA -0.574 55.236 55.803 0.011 0.000 0.773 3 Q CB 2.086 30.828 28.738 0.005 0.000 1.251 3 Q HN 0.708 nan 8.270 nan 0.000 0.457 4 V N 3.906 123.837 119.914 0.029 0.000 2.394 4 V HA 0.410 4.530 4.120 -0.000 0.000 0.282 4 V C -0.509 175.603 176.094 0.030 0.000 1.031 4 V CA -0.457 61.862 62.300 0.033 0.000 0.881 4 V CB 1.562 33.407 31.823 0.036 0.000 0.982 4 V HN 0.782 nan 8.190 nan 0.000 0.451 5 E N 2.234 122.453 120.200 0.030 0.000 2.224 5 E HA 0.435 4.785 4.350 -0.000 0.000 0.265 5 E C -0.734 175.881 176.600 0.025 0.000 0.878 5 E CA -0.615 55.801 56.400 0.026 0.000 0.759 5 E CB 2.132 31.847 29.700 0.025 0.000 1.164 5 E HN 0.657 nan 8.360 nan 0.000 0.414 6 T N 2.521 117.089 114.554 0.023 0.000 2.898 6 T HA 0.224 4.574 4.350 -0.000 0.000 0.301 6 T C 1.084 175.793 174.700 0.016 0.000 1.049 6 T CA 0.075 62.187 62.100 0.020 0.000 1.095 6 T CB 0.654 69.534 68.868 0.020 0.000 0.976 6 T HN 0.421 nan 8.240 nan 0.000 0.539 7 I N -0.001 120.576 120.570 0.013 0.000 3.673 7 I HA 0.194 4.364 4.170 -0.000 0.000 0.281 7 I C 0.865 176.986 176.117 0.007 0.000 1.182 7 I CA 0.132 61.438 61.300 0.011 0.000 1.391 7 I CB 0.784 38.791 38.000 0.013 0.000 1.383 7 I HN 0.515 nan 8.210 nan 0.000 0.456 8 S N 1.606 117.309 115.700 0.005 0.000 2.546 8 S HA 0.449 4.919 4.470 -0.000 0.000 0.272 8 S C -2.800 171.798 174.600 -0.003 0.000 1.140 8 S CA -1.344 56.856 58.200 0.001 0.000 0.920 8 S CB 1.811 65.011 63.200 0.001 0.000 1.083 8 S HN -0.157 nan 8.310 nan 0.000 0.476 9 P HA 0.311 nan 4.420 nan 0.000 0.272 9 P C 0.268 177.551 177.300 -0.028 0.000 1.223 9 P CA 0.012 63.105 63.100 -0.012 0.000 0.784 9 P CB 0.584 32.279 31.700 -0.008 0.000 0.923 10 G N 1.403 110.174 108.800 -0.048 0.000 2.736 10 G HA2 0.222 4.182 3.960 -0.000 0.000 0.229 10 G HA3 0.222 4.182 3.960 -0.000 0.000 0.229 10 G C 0.412 175.261 174.900 -0.085 0.000 1.380 10 G CA -0.328 44.725 45.100 -0.079 0.000 1.040 10 G HN 0.498 nan 8.290 nan 0.000 0.568 11 D N -1.691 118.638 120.400 -0.119 0.000 2.363 11 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 11 D C 1.677 177.918 176.300 -0.099 0.000 0.994 11 D CA 0.869 54.809 54.000 -0.099 0.000 0.890 11 D CB -0.440 40.301 40.800 -0.099 0.000 0.906 11 D HN 1.131 nan 8.370 nan 0.000 0.530 12 G N 1.492 110.207 108.800 -0.142 0.000 2.187 12 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.261 12 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.261 12 G C 0.980 175.859 174.900 -0.035 0.000 1.000 12 G CA 0.886 45.943 45.100 -0.072 0.000 0.718 12 G HN 0.660 nan 8.290 nan 0.000 0.519 13 R N -2.862 117.519 120.500 -0.198 0.000 2.773 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.196 13 R C 0.071 176.301 176.300 -0.117 0.000 0.938 13 R CA 0.543 56.625 56.100 -0.029 0.000 1.265 13 R CB -0.024 30.289 30.300 0.022 0.000 1.668 13 R HN 0.209 nan 8.270 nan 0.000 0.583 14 T N 2.869 117.244 114.554 -0.298 0.000 2.863 14 T HA 0.410 4.760 4.350 -0.000 0.000 0.299 14 T C -1.086 173.392 174.700 -0.370 0.000 0.973 14 T CA -0.038 61.938 62.100 -0.207 0.000 0.994 14 T CB -0.128 68.651 68.868 -0.149 0.000 0.961 14 T HN -0.007 nan 8.240 nan 0.000 0.552 15 F N 3.745 123.684 119.950 -0.020 0.000 2.450 15 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 15 F C -2.001 173.783 175.800 -0.026 0.000 1.093 15 F CA -2.871 55.117 58.000 -0.020 0.000 1.003 15 F CB 0.959 39.952 39.000 -0.012 0.000 1.151 15 F HN 0.288 nan 8.300 nan 0.000 0.474 16 P HA 0.124 nan 4.420 nan 0.000 0.271 16 P C -0.950 176.387 177.300 0.063 0.000 1.216 16 P CA -0.269 62.858 63.100 0.045 0.000 0.776 16 P CB 0.623 32.329 31.700 0.010 0.000 0.881 17 K N 2.581 122.997 120.400 0.026 0.000 2.281 17 K HA 0.473 4.793 4.320 -0.000 0.000 0.242 17 K C -0.038 176.567 176.600 0.008 0.000 0.971 17 K CA -1.216 55.085 56.287 0.024 0.000 0.834 17 K CB 1.062 33.573 32.500 0.019 0.000 1.181 17 K HN 0.199 nan 8.250 nan 0.000 0.435 18 R N -0.151 120.358 120.500 0.014 0.000 2.538 18 R HA 0.188 4.528 4.340 -0.000 0.000 0.282 18 R C 1.246 177.546 176.300 0.000 0.000 1.009 18 R CA 1.687 57.795 56.100 0.014 0.000 1.063 18 R CB -0.690 29.620 30.300 0.016 0.000 0.945 18 R HN 0.980 nan 8.270 nan 0.000 0.414 19 G N 1.269 110.067 108.800 -0.004 0.000 2.213 19 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 19 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 19 G C -0.000 174.878 174.900 -0.037 0.000 0.991 19 G CA -0.173 44.919 45.100 -0.014 0.000 0.629 19 G HN 0.535 nan 8.290 nan 0.000 0.517 20 Q N 0.678 120.446 119.800 -0.054 0.000 2.259 20 Q HA 0.523 4.863 4.340 -0.000 0.000 0.246 20 Q C -0.385 175.525 176.000 -0.150 0.000 0.920 20 Q CA 0.094 55.845 55.803 -0.086 0.000 0.895 20 Q CB 1.001 29.690 28.738 -0.080 0.000 1.220 20 Q HN 0.177 nan 8.270 nan 0.000 0.439 21 T N 2.069 116.523 114.554 -0.167 0.000 2.727 21 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 21 T C -0.421 174.091 174.700 -0.313 0.000 0.942 21 T CA -0.444 61.511 62.100 -0.242 0.000 0.997 21 T CB -0.111 68.656 68.868 -0.169 0.000 0.917 21 T HN 0.550 nan 8.240 nan 0.000 0.487 22 C N 4.222 123.194 119.300 -0.546 0.000 2.415 22 C HA 0.486 4.946 4.460 -0.000 0.000 0.369 22 C C 0.677 175.440 174.990 -0.379 0.000 1.279 22 C CA -1.050 57.657 59.018 -0.518 0.000 1.886 22 C CB -0.452 26.814 27.740 -0.791 0.000 2.468 22 C HN 0.616 nan 8.230 nan 0.000 0.553 23 V N 5.485 125.284 119.914 -0.192 0.000 2.328 23 V HA 0.535 4.655 4.120 -0.000 0.000 0.278 23 V C 0.253 176.336 176.094 -0.018 0.000 1.021 23 V CA -0.091 62.150 62.300 -0.098 0.000 0.838 23 V CB 0.820 32.585 31.823 -0.097 0.000 0.999 23 V HN 0.820 nan 8.190 nan 0.000 0.447 24 V N 1.815 121.798 119.914 0.115 0.000 3.113 24 V HA 0.744 4.864 4.120 -0.000 0.000 0.316 24 V C -0.965 175.283 176.094 0.258 0.000 1.125 24 V CA -0.680 61.734 62.300 0.190 0.000 1.026 24 V CB 2.471 34.459 31.823 0.275 0.000 1.080 24 V HN 0.738 nan 8.190 nan 0.000 0.444 25 H N 1.438 120.656 119.070 0.248 0.000 2.600 25 H HA 0.787 5.343 4.556 -0.000 0.000 0.357 25 H C -1.337 174.141 175.328 0.250 0.000 1.106 25 H CA -0.366 55.799 56.048 0.195 0.000 1.193 25 H CB 1.764 31.574 29.762 0.081 0.000 1.594 25 H HN 0.934 nan 8.280 nan 0.000 0.526 26 Y N -0.652 119.846 120.300 0.329 0.000 2.670 26 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 26 Y C -1.403 174.606 175.900 0.182 0.000 1.185 26 Y CA -0.902 57.350 58.100 0.254 0.000 1.053 26 Y CB 1.279 39.981 38.460 0.404 0.000 1.298 26 Y HN 0.395 nan 8.280 nan 0.000 0.459 27 T N 1.529 116.247 114.554 0.274 0.000 3.011 27 T HA 0.615 4.965 4.350 -0.000 0.000 0.303 27 T C -0.419 174.297 174.700 0.026 0.000 0.997 27 T CA -0.445 61.679 62.100 0.040 0.000 1.007 27 T CB 1.314 70.145 68.868 -0.063 0.000 1.017 27 T HN 1.136 nan 8.240 nan 0.000 0.443 28 G N 2.655 111.249 108.800 -0.344 0.000 2.356 28 G HA2 0.732 4.692 3.960 -0.000 0.000 0.322 28 G HA3 0.732 4.692 3.960 -0.000 0.000 0.322 28 G C -0.825 173.348 174.900 -1.212 0.000 1.125 28 G CA -0.561 43.799 45.100 -1.233 0.000 0.885 28 G HN 0.592 nan 8.290 nan 0.000 0.467 29 M N 0.908 120.062 119.600 -0.743 0.000 2.550 29 M HA 0.430 4.910 4.480 -0.000 0.000 0.292 29 M C -0.545 175.810 176.300 0.091 0.000 1.221 29 M CA -0.574 54.598 55.300 -0.213 0.000 0.873 29 M CB 2.698 35.216 32.600 -0.135 0.000 1.727 29 M HN 0.239 nan 8.290 nan 0.000 0.459 30 L N 0.764 122.094 121.223 0.179 0.000 2.431 30 L HA 0.321 4.661 4.340 -0.000 0.000 0.260 30 L C 1.248 178.160 176.870 0.070 0.000 1.098 30 L CA -0.400 54.526 54.840 0.143 0.000 0.800 30 L CB 0.648 42.772 42.059 0.109 0.000 1.210 30 L HN 0.772 nan 8.230 nan 0.000 0.465 31 E N 0.627 120.862 120.200 0.059 0.000 2.147 31 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 31 E C 1.141 177.760 176.600 0.031 0.000 1.005 31 E CA 1.740 58.165 56.400 0.042 0.000 0.810 31 E CB -0.142 29.582 29.700 0.040 0.000 0.736 31 E HN 0.745 nan 8.360 nan 0.000 0.460 32 D N -0.695 119.724 120.400 0.031 0.000 2.312 32 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 32 D C 1.381 177.691 176.300 0.018 0.000 0.964 32 D CA 1.038 55.052 54.000 0.023 0.000 0.877 32 D CB -0.039 40.774 40.800 0.022 0.000 0.924 32 D HN 0.294 nan 8.370 nan 0.000 0.515 33 G N 0.167 108.979 108.800 0.019 0.000 2.163 33 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.213 33 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.213 33 G C 0.084 174.988 174.900 0.006 0.000 0.991 33 G CA 0.030 45.133 45.100 0.006 0.000 0.653 33 G HN 0.584 nan 8.290 nan 0.000 0.518 34 K N 1.063 121.479 120.400 0.027 0.000 2.276 34 K HA 0.409 4.729 4.320 -0.000 0.000 0.283 34 K C 0.556 177.184 176.600 0.046 0.000 1.044 34 K CA -0.520 55.788 56.287 0.035 0.000 0.944 34 K CB 0.433 32.964 32.500 0.051 0.000 1.012 34 K HN 0.199 nan 8.250 nan 0.000 0.472 35 K N 4.235 124.639 120.400 0.006 0.000 2.218 35 K HA 0.075 4.395 4.320 -0.000 0.000 0.276 35 K C 0.194 176.826 176.600 0.053 0.000 1.022 35 K CA -0.199 56.057 56.287 -0.052 0.000 0.946 35 K CB 0.406 32.859 32.500 -0.079 0.000 1.000 35 K HN 0.666 nan 8.250 nan 0.000 0.468 36 F N -0.101 119.821 119.950 -0.047 0.000 2.784 36 F HA 0.423 4.950 4.527 0.000 0.000 0.316 36 F C -0.265 175.523 175.800 -0.020 0.000 1.026 36 F CA -0.734 57.240 58.000 -0.043 0.000 1.188 36 F CB 0.698 39.661 39.000 -0.062 0.000 0.999 36 F HN 0.359 nan 8.300 nan 0.000 0.605 37 D N 0.273 120.566 120.400 -0.179 0.000 2.736 37 D HA 0.478 5.118 4.640 -0.000 0.000 0.223 37 D C -1.575 174.656 176.300 -0.116 0.000 1.231 37 D CA -0.189 53.811 54.000 0.000 0.000 0.818 37 D CB 2.519 43.472 40.800 0.254 0.000 1.587 37 D HN 0.050 nan 8.370 nan 0.000 0.463 38 S N 0.754 116.351 115.700 -0.172 0.000 2.584 38 S HA 0.262 4.732 4.470 -0.000 0.000 0.282 38 S C 0.642 174.989 174.600 -0.422 0.000 1.138 38 S CA 0.125 58.093 58.200 -0.386 0.000 0.987 38 S CB 0.379 63.438 63.200 -0.235 0.000 1.137 38 S HN 0.418 nan 8.310 nan 0.000 0.457 39 S N 4.622 119.887 115.700 -0.724 0.000 2.447 39 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 39 S C 1.642 176.187 174.600 -0.092 0.000 1.006 39 S CA 0.377 58.425 58.200 -0.252 0.000 0.957 39 S CB -0.295 62.879 63.200 -0.043 0.000 0.773 39 S HN 0.769 nan 8.310 nan 0.000 0.507 40 R N 1.277 121.610 120.500 -0.279 0.000 2.092 40 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 40 R C 1.531 177.718 176.300 -0.188 0.000 1.119 40 R CA 1.407 57.283 56.100 -0.374 0.000 0.970 40 R CB -0.364 29.703 30.300 -0.387 0.000 0.864 40 R HN 0.431 nan 8.270 nan 0.000 0.440 41 D N 0.393 120.706 120.400 -0.144 0.000 2.219 41 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 41 D C 1.660 177.933 176.300 -0.046 0.000 0.970 41 D CA 1.029 54.977 54.000 -0.086 0.000 0.851 41 D CB 0.037 40.791 40.800 -0.077 0.000 0.943 41 D HN 0.220 nan 8.370 nan 0.000 0.488 42 R N 0.280 120.762 120.500 -0.031 0.000 2.275 42 R HA 0.019 4.359 4.340 -0.000 0.000 0.199 42 R C 0.458 176.784 176.300 0.043 0.000 0.989 42 R CA 0.181 56.290 56.100 0.015 0.000 1.016 42 R CB -0.168 30.155 30.300 0.038 0.000 0.918 42 R HN 0.002 nan 8.270 nan 0.000 0.473 43 N N 0.909 119.634 118.700 0.042 0.000 2.735 43 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 43 N C -1.305 174.308 175.510 0.172 0.000 1.083 43 N CA 0.905 54.007 53.050 0.086 0.000 0.703 43 N CB -0.532 37.981 38.487 0.043 0.000 1.005 43 N HN 0.048 nan 8.380 nan 0.000 0.550 44 K N -0.062 120.485 120.400 0.245 0.000 2.565 44 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 44 K C -2.920 173.793 176.600 0.189 0.000 0.958 44 K CA -1.989 54.405 56.287 0.179 0.000 0.806 44 K CB 1.670 34.248 32.500 0.130 0.000 1.194 44 K HN -0.095 nan 8.250 nan 0.000 0.434 45 P HA 0.181 nan 4.420 nan 0.000 0.272 45 P C -1.110 176.301 177.300 0.186 0.000 1.223 45 P CA -0.228 62.779 63.100 -0.155 0.000 0.784 45 P CB 0.335 31.864 31.700 -0.285 0.000 0.923 46 F N 2.464 122.526 119.950 0.187 0.000 2.421 46 F HA 0.449 4.976 4.527 -0.000 0.000 0.337 46 F C -0.042 175.927 175.800 0.282 0.000 1.105 46 F CA -0.542 57.645 58.000 0.312 0.000 1.049 46 F CB 1.161 40.515 39.000 0.590 0.000 1.139 46 F HN 0.088 nan 8.300 nan 0.000 0.479 47 K N 6.862 126.954 120.400 -0.513 0.000 2.316 47 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 47 K C -1.629 174.644 176.600 -0.545 0.000 0.934 47 K CA -0.762 55.281 56.287 -0.406 0.000 0.802 47 K CB 2.484 34.847 32.500 -0.227 0.000 1.171 47 K HN 0.615 nan 8.250 nan 0.000 0.426 48 F N -0.929 118.772 119.950 -0.416 0.000 2.654 48 F HA 0.496 5.023 4.527 -0.000 0.000 0.308 48 F C -1.047 174.693 175.800 -0.101 0.000 1.108 48 F CA -1.376 56.470 58.000 -0.257 0.000 0.957 48 F CB 1.411 40.325 39.000 -0.143 0.000 1.309 48 F HN 0.366 nan 8.300 nan 0.000 0.446 49 M N 4.346 123.958 119.600 0.019 0.000 2.144 49 M HA 0.445 4.925 4.480 -0.000 0.000 0.356 49 M C -1.227 175.125 176.300 0.086 0.000 1.217 49 M CA -1.054 54.217 55.300 -0.048 0.000 1.087 49 M CB 1.102 33.698 32.600 -0.008 0.000 1.609 49 M HN 0.833 nan 8.290 nan 0.000 0.467 50 L N 6.287 127.503 121.223 -0.011 0.000 2.462 50 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 50 L C 0.968 177.898 176.870 0.099 0.000 1.166 50 L CA 1.945 56.854 54.840 0.115 0.000 0.880 50 L CB 0.544 42.627 42.059 0.039 0.000 1.142 50 L HN 1.003 nan 8.230 nan 0.000 0.473 51 G N 3.033 111.909 108.800 0.127 0.000 2.234 51 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 51 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 51 G C 0.995 175.932 174.900 0.061 0.000 0.997 51 G CA 0.158 45.303 45.100 0.074 0.000 0.623 51 G HN 0.517 nan 8.290 nan 0.000 0.514 52 K N 0.922 121.370 120.400 0.079 0.000 2.505 52 K HA 0.215 4.535 4.320 -0.000 0.000 0.192 52 K C 1.370 177.999 176.600 0.049 0.000 1.025 52 K CA 0.697 57.019 56.287 0.058 0.000 1.086 52 K CB -0.109 32.427 32.500 0.061 0.000 0.840 52 K HN 0.764 nan 8.250 nan 0.000 0.514 53 Q N 0.136 119.965 119.800 0.048 0.000 2.480 53 Q HA -0.220 4.120 4.340 -0.000 0.000 0.265 53 Q C 0.246 176.247 176.000 0.002 0.000 1.072 53 Q CA 1.191 57.001 55.803 0.012 0.000 1.018 53 Q CB -1.447 27.288 28.738 -0.005 0.000 1.433 53 Q HN 0.620 nan 8.270 nan 0.000 0.513 54 E N -0.473 119.745 120.200 0.031 0.000 2.476 54 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 54 E C 0.687 177.260 176.600 -0.045 0.000 1.064 54 E CA 0.693 57.109 56.400 0.026 0.000 0.866 54 E CB 0.369 30.119 29.700 0.083 0.000 0.952 54 E HN 0.315 nan 8.360 nan 0.000 0.492 55 V N -1.678 118.148 119.914 -0.146 0.000 3.181 55 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 55 V C 0.102 176.003 176.094 -0.322 0.000 1.214 55 V CA -1.606 60.479 62.300 -0.359 0.000 1.053 55 V CB 1.575 33.007 31.823 -0.651 0.000 1.069 55 V HN 0.201 nan 8.190 nan 0.000 0.441 56 I N -0.748 119.540 120.570 -0.471 0.000 2.752 56 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 56 I C 1.721 177.717 176.117 -0.203 0.000 1.188 56 I CA -0.083 60.985 61.300 -0.386 0.000 1.427 56 I CB 0.461 38.119 38.000 -0.570 0.000 1.365 56 I HN 0.953 nan 8.210 nan 0.000 0.585 57 R N 4.849 125.255 120.500 -0.157 0.000 2.159 57 R HA -0.196 4.144 4.340 -0.000 0.000 0.252 57 R C 2.007 178.319 176.300 0.019 0.000 1.144 57 R CA 2.518 58.552 56.100 -0.111 0.000 0.961 57 R CB -1.039 29.113 30.300 -0.246 0.000 0.877 57 R HN 1.011 nan 8.270 nan 0.000 0.444 58 G N -0.963 107.907 108.800 0.116 0.000 2.450 58 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 58 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 58 G C 0.759 175.789 174.900 0.217 0.000 1.130 58 G CA 0.871 46.118 45.100 0.246 0.000 0.760 58 G HN 0.417 nan 8.290 nan 0.000 0.557 59 W N 0.916 122.117 121.300 -0.165 0.000 2.443 59 W HA 0.180 4.840 4.660 0.000 0.000 0.296 59 W C 2.590 179.074 176.519 -0.059 0.000 1.202 59 W CA 0.673 57.893 57.345 -0.209 0.000 1.312 59 W CB -0.223 28.962 29.460 -0.458 0.000 1.120 59 W HN 0.189 nan 8.180 nan 0.000 0.536 60 E N 0.171 120.482 120.200 0.185 0.000 2.085 60 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 60 E C 1.659 178.346 176.600 0.144 0.000 0.994 60 E CA 1.635 58.142 56.400 0.179 0.000 0.801 60 E CB -0.267 29.491 29.700 0.098 0.000 0.743 60 E HN 0.501 nan 8.360 nan 0.000 0.453 61 E N -0.684 119.589 120.200 0.122 0.000 2.250 61 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 61 E C 1.976 178.638 176.600 0.104 0.000 0.986 61 E CA 0.497 56.965 56.400 0.112 0.000 0.849 61 E CB 0.216 29.996 29.700 0.134 0.000 0.797 61 E HN 0.218 nan 8.360 nan 0.000 0.482 62 G N 0.601 109.456 108.800 0.093 0.000 2.459 62 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.213 62 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.213 62 G C 1.637 176.554 174.900 0.028 0.000 1.155 62 G CA 0.005 45.135 45.100 0.050 0.000 0.811 62 G HN 0.062 nan 8.290 nan 0.000 0.534 63 V N 1.598 121.525 119.914 0.022 0.000 2.667 63 V HA -0.025 4.095 4.120 -0.000 0.000 0.252 63 V C 3.163 179.311 176.094 0.090 0.000 1.065 63 V CA 1.623 63.942 62.300 0.032 0.000 1.083 63 V CB -0.287 31.601 31.823 0.108 0.000 0.692 63 V HN 0.425 nan 8.190 nan 0.000 0.468 64 A N -0.724 122.165 122.820 0.114 0.000 2.067 64 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 64 A C 2.035 179.720 177.584 0.168 0.000 1.158 64 A CA 1.235 53.347 52.037 0.125 0.000 0.661 64 A CB -0.289 18.770 19.000 0.099 0.000 0.801 64 A HN 0.633 nan 8.150 nan 0.000 0.452 65 Q N -1.017 118.872 119.800 0.149 0.000 2.360 65 Q HA 0.297 4.637 4.340 -0.000 0.000 0.202 65 Q C 0.024 176.216 176.000 0.321 0.000 0.915 65 Q CA -0.117 55.792 55.803 0.177 0.000 0.943 65 Q CB 0.236 29.026 28.738 0.087 0.000 1.064 65 Q HN 0.638 nan 8.270 nan 0.000 0.511 66 M N 0.335 120.078 119.600 0.239 0.000 2.444 66 M HA 0.282 4.762 4.480 -0.000 0.000 0.319 66 M C -0.050 176.215 176.300 -0.059 0.000 1.183 66 M CA -0.557 54.811 55.300 0.114 0.000 1.032 66 M CB 1.823 34.434 32.600 0.018 0.000 1.569 66 M HN -0.074 nan 8.290 nan 0.000 0.468 67 S N 0.194 115.718 115.700 -0.293 0.000 2.621 67 S HA 0.639 5.109 4.470 -0.000 0.000 0.302 67 S C -0.359 174.069 174.600 -0.286 0.000 1.093 67 S CA -1.097 56.754 58.200 -0.581 0.000 1.017 67 S CB 1.256 63.955 63.200 -0.836 0.000 1.077 67 S HN 0.456 nan 8.310 nan 0.000 0.517 68 V N 2.135 121.896 119.914 -0.255 0.000 2.720 68 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 68 V C 1.783 177.803 176.094 -0.122 0.000 1.071 68 V CA 1.622 63.830 62.300 -0.154 0.000 1.199 68 V CB -0.396 31.348 31.823 -0.132 0.000 0.900 68 V HN 1.613 nan 8.190 nan 0.000 0.494 69 G N 2.840 111.591 108.800 -0.082 0.000 2.241 69 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 69 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 69 G C 0.364 175.236 174.900 -0.047 0.000 0.998 69 G CA 0.441 45.508 45.100 -0.056 0.000 0.621 69 G HN 0.854 nan 8.290 nan 0.000 0.519 70 Q N 0.539 120.302 119.800 -0.063 0.000 2.352 70 Q HA 0.521 4.861 4.340 -0.000 0.000 0.260 70 Q C 0.279 176.266 176.000 -0.021 0.000 0.976 70 Q CA -0.414 55.363 55.803 -0.043 0.000 0.881 70 Q CB 0.418 29.123 28.738 -0.055 0.000 1.235 70 Q HN 0.496 nan 8.270 nan 0.000 0.419 71 R N 2.002 122.498 120.500 -0.007 0.000 2.437 71 R HA 0.730 5.070 4.340 -0.000 0.000 0.310 71 R C -1.867 174.437 176.300 0.007 0.000 0.955 71 R CA -0.191 55.912 56.100 0.006 0.000 0.851 71 R CB 1.518 31.826 30.300 0.013 0.000 1.161 71 R HN 0.663 nan 8.270 nan 0.000 0.446 72 A N 3.629 126.453 122.820 0.008 0.000 2.566 72 A HA 0.448 4.768 4.320 -0.000 0.000 0.292 72 A C -1.580 176.020 177.584 0.027 0.000 1.112 72 A CA -0.883 51.162 52.037 0.014 0.000 0.707 72 A CB 1.759 20.765 19.000 0.009 0.000 1.302 72 A HN 0.668 nan 8.150 nan 0.000 0.409 73 K N 1.458 121.880 120.400 0.036 0.000 2.263 73 K HA 0.620 4.940 4.320 -0.000 0.000 0.272 73 K C -1.436 175.206 176.600 0.069 0.000 1.033 73 K CA -0.282 56.040 56.287 0.058 0.000 0.884 73 K CB 0.445 32.974 32.500 0.048 0.000 1.107 73 K HN 0.619 nan 8.250 nan 0.000 0.460 74 L N 3.741 125.030 121.223 0.110 0.000 2.282 74 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 74 L C -0.212 176.769 176.870 0.185 0.000 1.033 74 L CA -0.693 54.221 54.840 0.124 0.000 0.807 74 L CB 1.825 43.945 42.059 0.101 0.000 1.209 74 L HN 0.601 nan 8.230 nan 0.000 0.423 75 T N 4.792 119.423 114.554 0.129 0.000 2.756 75 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 75 T C -0.122 174.646 174.700 0.114 0.000 0.985 75 T CA -0.186 61.987 62.100 0.121 0.000 0.955 75 T CB 0.697 69.606 68.868 0.067 0.000 0.930 75 T HN 0.271 nan 8.240 nan 0.000 0.451 76 I N 3.241 123.914 120.570 0.173 0.000 2.389 76 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 76 I C 0.834 177.011 176.117 0.101 0.000 0.999 76 I CA -0.790 60.598 61.300 0.145 0.000 1.129 76 I CB 1.804 39.967 38.000 0.272 0.000 1.288 76 I HN 0.607 nan 8.210 nan 0.000 0.444 77 S N 5.447 121.145 115.700 -0.004 0.000 2.593 77 S HA 0.289 4.759 4.470 -0.000 0.000 0.269 77 S C -1.927 172.728 174.600 0.091 0.000 1.334 77 S CA -0.910 57.294 58.200 0.006 0.000 1.015 77 S CB 0.879 64.022 63.200 -0.096 0.000 0.912 77 S HN 0.372 nan 8.310 nan 0.000 0.541 78 P HA -0.197 nan 4.420 nan 0.000 0.216 78 P C 1.096 178.488 177.300 0.154 0.000 1.157 78 P CA 1.716 64.902 63.100 0.143 0.000 0.880 78 P CB -0.180 31.628 31.700 0.181 0.000 0.791 79 D N -2.270 118.247 120.400 0.194 0.000 2.351 79 D HA -0.193 4.447 4.640 -0.000 0.000 0.216 79 D C 0.861 177.352 176.300 0.318 0.000 0.968 79 D CA 1.267 55.410 54.000 0.238 0.000 0.899 79 D CB -0.913 40.045 40.800 0.263 0.000 0.907 79 D HN 0.266 nan 8.370 nan 0.000 0.514 80 Y N 0.038 120.335 120.300 -0.005 0.000 2.531 80 Y HA 0.570 5.120 4.550 -0.000 0.000 0.249 80 Y C 1.544 177.385 175.900 -0.097 0.000 1.168 80 Y CA -0.647 57.435 58.100 -0.030 0.000 1.226 80 Y CB 0.523 38.987 38.460 0.007 0.000 1.177 80 Y HN 0.150 nan 8.280 nan 0.000 0.527 81 A N -1.353 121.476 122.820 0.016 0.000 2.611 81 A HA 0.319 4.639 4.320 -0.000 0.000 0.208 81 A C 0.190 177.489 177.584 -0.474 0.000 1.958 81 A CA 0.001 51.886 52.037 -0.253 0.000 1.718 81 A CB -0.255 18.725 19.000 -0.032 0.000 1.357 81 A HN 0.149 nan 8.150 nan 0.000 0.428 82 Y N 0.779 121.104 120.300 0.041 0.000 2.507 82 Y HA 0.430 4.980 4.550 0.000 0.000 0.254 82 Y C 1.561 177.453 175.900 -0.014 0.000 1.171 82 Y CA 0.269 58.370 58.100 0.001 0.000 1.238 82 Y CB 0.186 38.635 38.460 -0.019 0.000 1.148 82 Y HN 0.960 nan 8.280 nan 0.000 0.525 83 G N 1.199 110.053 108.800 0.090 0.000 2.601 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 83 G C 1.092 175.954 174.900 -0.062 0.000 1.294 83 G CA -0.001 45.126 45.100 0.045 0.000 0.912 83 G HN 0.466 nan 8.290 nan 0.000 0.574 84 A N -1.656 121.082 122.820 -0.136 0.000 1.930 84 A HA 0.222 4.542 4.320 -0.000 0.000 0.215 84 A C 2.710 180.116 177.584 -0.297 0.000 1.176 84 A CA 3.254 55.033 52.037 -0.430 0.000 0.632 84 A CB -0.991 17.908 19.000 -0.169 0.000 0.819 84 A HN 2.259 nan 8.150 nan 0.000 0.445 85 T N -3.243 111.231 114.554 -0.133 0.000 2.995 85 T HA 0.350 4.700 4.350 -0.000 0.000 0.269 85 T C 1.557 176.203 174.700 -0.089 0.000 1.091 85 T CA 1.271 63.312 62.100 -0.099 0.000 1.128 85 T CB -0.826 68.004 68.868 -0.064 0.000 0.891 85 T HN 1.747 nan 8.240 nan 0.000 0.492 86 G N 1.618 110.391 108.800 -0.045 0.000 2.582 86 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.288 86 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.288 86 G C -0.095 174.783 174.900 -0.037 0.000 1.247 86 G CA 0.482 45.576 45.100 -0.010 0.000 0.972 86 G HN 1.097 nan 8.290 nan 0.000 0.557 87 H N 0.868 119.807 119.070 -0.219 0.000 2.651 87 H HA 0.531 5.087 4.556 -0.000 0.000 0.252 87 H C -2.619 172.588 175.328 -0.202 0.000 1.365 87 H CA -1.241 54.653 56.048 -0.257 0.000 1.539 87 H CB 1.104 30.601 29.762 -0.441 0.000 1.621 87 H HN 0.413 nan 8.280 nan 0.000 0.526 88 P HA -0.050 nan 4.420 nan 0.000 0.259 88 P C 0.988 178.254 177.300 -0.056 0.000 1.155 88 P CA 2.477 65.507 63.100 -0.116 0.000 0.759 88 P CB 0.574 32.187 31.700 -0.145 0.000 0.753 89 G N 2.463 111.243 108.800 -0.032 0.000 2.308 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 89 G C 0.711 175.602 174.900 -0.015 0.000 1.032 89 G CA 0.326 45.421 45.100 -0.009 0.000 0.623 89 G HN 0.493 nan 8.290 nan 0.000 0.506 90 I N -0.318 120.238 120.570 -0.024 0.000 3.739 90 I HA 0.427 4.597 4.170 -0.000 0.000 0.272 90 I C 0.500 176.465 176.117 -0.254 0.000 1.167 90 I CA 0.203 61.418 61.300 -0.143 0.000 1.386 90 I CB 0.447 38.298 38.000 -0.249 0.000 1.490 90 I HN 0.030 nan 8.210 nan 0.000 0.452 91 I N 2.292 122.707 120.570 -0.260 0.000 2.410 91 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 91 I C -2.498 173.536 176.117 -0.138 0.000 1.009 91 I CA -1.851 59.280 61.300 -0.281 0.000 1.111 91 I CB 1.570 39.328 38.000 -0.403 0.000 1.262 91 I HN -0.214 nan 8.210 nan 0.000 0.443 92 P HA 0.138 nan 4.420 nan 0.000 0.271 92 P C -2.535 174.734 177.300 -0.051 0.000 1.238 92 P CA -0.826 62.241 63.100 -0.055 0.000 0.794 92 P CB -0.127 31.557 31.700 -0.026 0.000 0.959 93 P HA 0.109 nan 4.420 nan 0.000 0.275 93 P C -0.505 176.742 177.300 -0.088 0.000 1.228 93 P CA 0.360 63.361 63.100 -0.165 0.000 0.786 93 P CB 0.049 31.633 31.700 -0.194 0.000 0.927 94 H N -1.530 117.563 119.070 0.038 0.000 2.741 94 H HA -0.188 4.368 4.556 0.000 0.000 0.305 94 H C 0.077 175.430 175.328 0.042 0.000 1.169 94 H CA 0.740 56.812 56.048 0.040 0.000 1.144 94 H CB -1.888 27.891 29.762 0.028 0.000 1.397 94 H HN 0.504 nan 8.280 nan 0.000 0.409 95 A N 0.794 123.684 122.820 0.117 0.000 2.301 95 A HA 0.485 4.805 4.320 -0.000 0.000 0.298 95 A C 0.681 178.334 177.584 0.116 0.000 1.185 95 A CA -0.162 51.933 52.037 0.097 0.000 0.830 95 A CB 0.712 19.745 19.000 0.054 0.000 1.112 95 A HN 0.222 nan 8.150 nan 0.000 0.508 96 T N 3.793 118.409 114.554 0.102 0.000 2.728 96 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 96 T C 0.029 174.804 174.700 0.124 0.000 0.940 96 T CA 0.171 62.334 62.100 0.105 0.000 1.013 96 T CB -0.195 68.717 68.868 0.073 0.000 0.912 96 T HN 0.437 nan 8.240 nan 0.000 0.484 97 L N 3.288 124.619 121.223 0.180 0.000 2.360 97 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 97 L C -0.348 176.619 176.870 0.161 0.000 1.057 97 L CA -1.126 53.830 54.840 0.193 0.000 0.803 97 L CB 1.471 43.737 42.059 0.344 0.000 1.207 97 L HN 0.261 nan 8.230 nan 0.000 0.445 98 V N 1.899 121.817 119.914 0.008 0.000 2.531 98 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 98 V C -0.868 175.155 176.094 -0.119 0.000 1.034 98 V CA -0.393 61.926 62.300 0.032 0.000 0.865 98 V CB 1.653 33.485 31.823 0.015 0.000 0.995 98 V HN 0.382 nan 8.190 nan 0.000 0.424 99 F N 2.372 122.394 119.950 0.119 0.000 2.520 99 F HA 0.481 5.007 4.527 -0.000 0.000 0.322 99 F C 0.086 175.920 175.800 0.057 0.000 1.103 99 F CA -0.640 57.433 58.000 0.121 0.000 0.926 99 F CB 1.914 41.044 39.000 0.216 0.000 1.154 99 F HN 0.406 nan 8.300 nan 0.000 0.453 100 D N 3.688 124.227 120.400 0.231 0.000 2.443 100 D HA 0.383 5.023 4.640 -0.000 0.000 0.221 100 D C -1.242 175.154 176.300 0.159 0.000 1.097 100 D CA -0.007 54.072 54.000 0.131 0.000 0.865 100 D CB 1.152 41.993 40.800 0.069 0.000 1.034 100 D HN 0.199 nan 8.370 nan 0.000 0.511 101 V N 3.789 123.755 119.914 0.087 0.000 2.555 101 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 101 V C 0.107 176.216 176.094 0.025 0.000 1.038 101 V CA -0.868 61.453 62.300 0.035 0.000 0.887 101 V CB 1.889 33.600 31.823 -0.188 0.000 0.991 101 V HN 0.474 nan 8.190 nan 0.000 0.434 102 E N 3.363 123.604 120.200 0.069 0.000 2.191 102 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 102 E C -1.467 175.157 176.600 0.039 0.000 0.881 102 E CA -0.926 55.505 56.400 0.052 0.000 0.757 102 E CB 1.860 31.610 29.700 0.083 0.000 1.147 102 E HN 0.582 nan 8.360 nan 0.000 0.414 103 L N 6.611 127.830 121.223 -0.005 0.000 2.342 103 L HA 0.189 4.529 4.340 -0.000 0.000 0.285 103 L C 0.174 177.025 176.870 -0.031 0.000 1.095 103 L CA 0.385 55.209 54.840 -0.027 0.000 0.843 103 L CB 0.346 42.371 42.059 -0.058 0.000 1.201 103 L HN 0.835 nan 8.230 nan 0.000 0.445 104 L N 4.689 125.895 121.223 -0.028 0.000 2.131 104 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 104 L C 0.736 177.574 176.870 -0.053 0.000 1.087 104 L CA 0.730 55.549 54.840 -0.035 0.000 0.767 104 L CB -0.391 41.641 42.059 -0.044 0.000 0.917 104 L HN 0.741 nan 8.230 nan 0.000 0.441 105 K N -1.086 119.272 120.400 -0.070 0.000 2.809 105 K HA 0.475 4.795 4.320 -0.000 0.000 0.293 105 K C -1.563 174.978 176.600 -0.098 0.000 1.061 105 K CA -0.870 55.371 56.287 -0.077 0.000 0.837 105 K CB 1.196 33.657 32.500 -0.065 0.000 1.524 105 K HN -0.182 nan 8.250 nan 0.000 0.370 106 L N 1.240 122.406 121.223 -0.095 0.000 2.381 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 106 L C -0.557 176.257 176.870 -0.092 0.000 0.988 106 L CA -0.735 54.040 54.840 -0.109 0.000 0.824 106 L CB 2.036 44.036 42.059 -0.098 0.000 1.263 106 L HN 0.689 nan 8.230 nan 0.000 0.410 107 E N 0.000 120.138 120.200 -0.104 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 107 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440