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 3kdv_1_D DATA FIRST_RESID -3 DATA SEQUENCE DPFTXLHIEF ITDLGAKVTV DVESADKLLD VQRQYGRLGW TSGEVPVGGY DATA SEQUENCE QFPLENEPDF DWSLIGARKW TNPEGEEXIL HRGHAYRRRE LXXVDSRKXK DATA SEQUENCE LPAAVKYXXX XKNTDPEHVR EKADGEFEYV T 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.222 176.300 -0.131 0.000 2.045 -3 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 -3 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 -2 P HA 0.007 nan 4.420 nan 0.000 0.222 -2 P C 0.690 177.819 177.300 -0.285 0.000 1.142 -2 P CA 0.855 63.741 63.100 -0.357 0.000 0.788 -2 P CB 0.012 31.349 31.700 -0.606 0.000 0.767 -1 F N -1.120 118.837 119.950 0.011 0.000 2.647 -1 F HA 0.216 4.743 4.527 -0.000 0.000 0.300 -1 F C 1.391 177.196 175.800 0.007 0.000 1.106 -1 F CA -0.350 57.659 58.000 0.014 0.000 1.313 -1 F CB -0.946 38.062 39.000 0.012 0.000 1.007 -1 F HN -0.136 nan 8.300 nan 0.000 0.536 3 H N 1.911 120.983 119.070 0.004 0.000 2.689 3 H HA 0.629 5.185 4.556 0.000 0.000 0.346 3 H C -1.219 174.088 175.328 -0.035 0.000 1.037 3 H CA -0.471 55.576 56.048 -0.003 0.000 1.234 3 H CB 3.032 32.794 29.762 0.001 0.000 1.572 3 H HN 0.562 nan 8.280 nan 0.000 0.524 4 I N 2.092 122.685 120.570 0.039 0.000 2.406 4 I HA 0.207 4.377 4.170 0.000 0.000 0.290 4 I C -0.206 175.794 176.117 -0.194 0.000 0.999 4 I CA -0.578 60.652 61.300 -0.118 0.000 1.124 4 I CB 1.677 39.544 38.000 -0.221 0.000 1.289 4 I HN 0.570 nan 8.210 nan 0.000 0.441 5 E N 7.172 127.234 120.200 -0.230 0.000 2.130 5 E HA 0.302 4.652 4.350 0.000 0.000 0.284 5 E C -1.650 174.794 176.600 -0.260 0.000 1.018 5 E CA -0.495 55.808 56.400 -0.162 0.000 0.817 5 E CB 0.746 30.396 29.700 -0.083 0.000 1.078 5 E HN 0.489 nan 8.360 nan 0.000 0.396 6 F N 3.582 123.530 119.950 -0.003 0.000 2.470 6 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 6 F C 0.302 176.034 175.800 -0.113 0.000 1.072 6 F CA -0.994 57.007 58.000 0.000 0.000 0.989 6 F CB 1.025 40.092 39.000 0.110 0.000 1.193 6 F HN 0.328 nan 8.300 nan 0.000 0.481 7 I N 1.740 122.378 120.570 0.113 0.000 2.336 7 I HA 0.227 4.397 4.170 0.000 0.000 0.292 7 I C 0.431 176.403 176.117 -0.241 0.000 0.991 7 I CA -0.307 60.952 61.300 -0.068 0.000 1.227 7 I CB 0.915 38.896 38.000 -0.032 0.000 1.366 7 I HN 0.507 nan 8.210 nan 0.000 0.466 8 T N 4.439 118.682 114.554 -0.518 0.000 2.847 8 T HA 0.061 4.411 4.350 0.000 0.000 0.279 8 T C 1.414 175.837 174.700 -0.460 0.000 0.984 8 T CA -0.392 61.103 62.100 -1.008 0.000 0.988 8 T CB 0.769 69.015 68.868 -1.037 0.000 1.040 8 T HN 0.689 nan 8.240 nan 0.000 0.528 9 D N 1.083 121.309 120.400 -0.290 0.000 2.271 9 D HA -0.136 4.504 4.640 0.000 0.000 0.207 9 D C 1.301 177.571 176.300 -0.050 0.000 0.983 9 D CA 1.295 55.289 54.000 -0.009 0.000 0.878 9 D CB 0.028 40.924 40.800 0.159 0.000 0.920 9 D HN 0.384 nan 8.370 nan 0.000 0.479 10 L N -0.860 120.304 121.223 -0.098 0.000 2.857 10 L HA 0.334 4.674 4.340 0.000 0.000 0.249 10 L C 1.518 178.331 176.870 -0.095 0.000 1.172 10 L CA 0.229 55.026 54.840 -0.072 0.000 0.980 10 L CB 0.556 42.586 42.059 -0.050 0.000 1.299 10 L HN 0.248 nan 8.230 nan 0.000 0.535 11 G N 0.265 108.987 108.800 -0.130 0.000 2.179 11 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 11 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 11 G C 0.436 175.260 174.900 -0.128 0.000 0.977 11 G CA 0.139 45.172 45.100 -0.112 0.000 0.641 11 G HN 0.492 nan 8.290 nan 0.000 0.533 12 A N -0.105 122.610 122.820 -0.176 0.000 2.371 12 A HA 0.652 4.972 4.320 0.000 0.000 0.257 12 A C 0.590 178.068 177.584 -0.177 0.000 1.089 12 A CA 0.597 52.539 52.037 -0.158 0.000 0.794 12 A CB 0.499 19.403 19.000 -0.159 0.000 1.029 12 A HN 0.703 nan 8.150 nan 0.000 0.488 13 K N 2.205 122.538 120.400 -0.112 0.000 2.250 13 K HA 0.487 4.807 4.320 0.000 0.000 0.280 13 K C -1.520 175.039 176.600 -0.067 0.000 1.098 13 K CA -0.165 56.071 56.287 -0.084 0.000 0.916 13 K CB 0.290 32.758 32.500 -0.052 0.000 1.209 13 K HN 0.381 nan 8.250 nan 0.000 0.461 14 V N 3.689 123.563 119.914 -0.067 0.000 2.483 14 V HA 0.250 4.370 4.120 0.000 0.000 0.297 14 V C -0.419 175.727 176.094 0.087 0.000 1.027 14 V CA -0.834 61.459 62.300 -0.012 0.000 0.855 14 V CB 1.938 33.713 31.823 -0.081 0.000 0.995 14 V HN 0.719 nan 8.190 nan 0.000 0.424 15 T N 4.528 119.128 114.554 0.077 0.000 2.749 15 T HA 0.516 4.866 4.350 0.000 0.000 0.287 15 T C -0.243 174.528 174.700 0.120 0.000 0.970 15 T CA -0.253 61.901 62.100 0.090 0.000 0.980 15 T CB 1.424 70.317 68.868 0.043 0.000 0.924 15 T HN 0.348 nan 8.240 nan 0.000 0.456 16 V N 4.486 124.482 119.914 0.138 0.000 2.394 16 V HA 0.249 4.369 4.120 0.000 0.000 0.282 16 V C 0.071 176.227 176.094 0.102 0.000 1.031 16 V CA -0.980 61.376 62.300 0.094 0.000 0.881 16 V CB 1.450 33.265 31.823 -0.013 0.000 0.982 16 V HN 0.805 nan 8.190 nan 0.000 0.451 17 D N 3.368 123.831 120.400 0.105 0.000 2.414 17 D HA 0.313 4.953 4.640 0.000 0.000 0.242 17 D C -0.237 176.063 176.300 0.001 0.000 1.129 17 D CA 0.241 54.275 54.000 0.056 0.000 0.885 17 D CB 1.628 42.470 40.800 0.071 0.000 1.198 17 D HN 0.253 nan 8.370 nan 0.000 0.437 18 V N 2.159 122.027 119.914 -0.077 0.000 2.540 18 V HA 0.108 4.228 4.120 0.000 0.000 0.302 18 V C 1.473 177.525 176.094 -0.070 0.000 1.035 18 V CA -0.691 61.583 62.300 -0.044 0.000 0.873 18 V CB 1.845 33.649 31.823 -0.032 0.000 0.992 18 V HN 0.561 nan 8.190 nan 0.000 0.428 19 E N 2.555 122.737 120.200 -0.031 0.000 2.085 19 E HA -0.124 4.226 4.350 0.000 0.000 0.194 19 E C 0.652 177.231 176.600 -0.035 0.000 0.994 19 E CA 1.533 57.914 56.400 -0.030 0.000 0.801 19 E CB 0.293 29.986 29.700 -0.012 0.000 0.743 19 E HN 0.924 nan 8.360 nan 0.000 0.453 20 S N -3.707 111.977 115.700 -0.028 0.000 2.627 20 S HA 0.478 4.948 4.470 0.000 0.000 0.268 20 S C 0.449 175.042 174.600 -0.012 0.000 1.130 20 S CA -0.454 57.734 58.200 -0.020 0.000 0.819 20 S CB 0.731 63.926 63.200 -0.009 0.000 1.100 20 S HN 0.080 nan 8.310 nan 0.000 0.465 21 A N 1.245 124.062 122.820 -0.006 0.000 1.948 21 A HA -0.127 4.193 4.320 0.000 0.000 0.220 21 A C 1.676 179.262 177.584 0.004 0.000 1.177 21 A CA 2.339 54.377 52.037 0.000 0.000 0.636 21 A CB -1.421 17.581 19.000 0.004 0.000 0.815 21 A HN 1.039 nan 8.150 nan 0.000 0.449 22 D N -0.455 119.946 120.400 0.003 0.000 2.378 22 D HA -0.105 4.535 4.640 0.000 0.000 0.222 22 D C 1.210 177.513 176.300 0.005 0.000 0.980 22 D CA 1.104 55.105 54.000 0.003 0.000 0.907 22 D CB -0.294 40.506 40.800 -0.001 0.000 0.899 22 D HN 0.514 nan 8.370 nan 0.000 0.527 23 K N -0.608 119.796 120.400 0.007 0.000 2.373 23 K HA 0.157 4.478 4.320 0.000 0.000 0.202 23 K C 1.402 178.019 176.600 0.027 0.000 1.025 23 K CA -0.376 55.919 56.287 0.014 0.000 1.115 23 K CB 0.442 32.949 32.500 0.011 0.000 0.858 23 K HN -0.019 nan 8.250 nan 0.000 0.525 24 L N 1.351 122.590 121.223 0.026 0.000 1.994 24 L HA -0.150 4.190 4.340 0.000 0.000 0.208 24 L C 1.687 178.591 176.870 0.056 0.000 1.071 24 L CA 1.770 56.633 54.840 0.039 0.000 0.745 24 L CB -0.328 41.748 42.059 0.028 0.000 0.892 24 L HN 0.180 nan 8.230 nan 0.000 0.431 25 L N -0.719 120.530 121.223 0.043 0.000 2.131 25 L HA -0.212 4.128 4.340 0.000 0.000 0.210 25 L C 2.255 179.148 176.870 0.039 0.000 1.092 25 L CA 1.386 56.251 54.840 0.041 0.000 0.759 25 L CB -0.972 41.103 42.059 0.028 0.000 0.903 25 L HN 0.372 nan 8.230 nan 0.000 0.435 26 D N -0.107 120.313 120.400 0.034 0.000 2.097 26 D HA -0.150 4.490 4.640 0.000 0.000 0.195 26 D C 2.289 178.628 176.300 0.065 0.000 0.989 26 D CA 1.109 55.126 54.000 0.029 0.000 0.827 26 D CB -0.120 40.691 40.800 0.018 0.000 0.966 26 D HN 0.135 nan 8.370 nan 0.000 0.456 27 V N 0.811 120.790 119.914 0.107 0.000 2.490 27 V HA -0.233 3.887 4.120 0.000 0.000 0.250 27 V C 2.549 178.811 176.094 0.279 0.000 1.061 27 V CA 1.480 63.899 62.300 0.197 0.000 1.064 27 V CB -0.440 31.496 31.823 0.188 0.000 0.670 27 V HN 0.160 nan 8.190 nan 0.000 0.461 28 Q N -0.483 119.454 119.800 0.229 0.000 2.079 28 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 28 Q C 2.544 178.642 176.000 0.164 0.000 0.974 28 Q CA 1.539 57.507 55.803 0.274 0.000 0.840 28 Q CB -0.027 28.813 28.738 0.171 0.000 0.898 28 Q HN 0.562 nan 8.270 nan 0.000 0.430 29 R N -0.109 120.431 120.500 0.066 0.000 2.075 29 R HA -0.166 4.174 4.340 0.000 0.000 0.232 29 R C 2.363 178.640 176.300 -0.040 0.000 1.126 29 R CA 1.464 57.563 56.100 -0.002 0.000 0.963 29 R CB -0.257 30.022 30.300 -0.035 0.000 0.858 29 R HN 0.348 nan 8.270 nan 0.000 0.435 30 Q N 0.049 119.821 119.800 -0.046 0.000 2.030 30 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 30 Q C 1.459 177.248 176.000 -0.351 0.000 0.986 30 Q CA 1.832 57.528 55.803 -0.178 0.000 0.843 30 Q CB -0.053 28.595 28.738 -0.149 0.000 0.904 30 Q HN 0.441 nan 8.270 nan 0.000 0.420 31 Y N -1.040 119.043 120.300 -0.361 0.000 2.475 31 Y HA 0.076 4.626 4.550 0.000 0.000 0.289 31 Y C 2.220 177.835 175.900 -0.476 0.000 1.121 31 Y CA 0.528 58.208 58.100 -0.700 0.000 1.257 31 Y CB -0.159 37.622 38.460 -1.132 0.000 1.026 31 Y HN 0.274 nan 8.280 nan 0.000 0.555 32 G N 0.235 109.001 108.800 -0.056 0.000 2.418 32 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 32 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 32 G C 1.685 176.578 174.900 -0.012 0.000 1.158 32 G CA 0.684 45.811 45.100 0.045 0.000 0.771 32 G HN 0.294 nan 8.290 nan 0.000 0.545 33 R N 0.031 120.483 120.500 -0.080 0.000 2.193 33 R HA 0.107 4.447 4.340 0.000 0.000 0.229 33 R C 2.035 178.270 176.300 -0.108 0.000 1.110 33 R CA 0.596 56.649 56.100 -0.078 0.000 0.988 33 R CB -0.247 29.992 30.300 -0.102 0.000 0.871 33 R HN 0.393 nan 8.270 nan 0.000 0.458 34 L N -0.873 120.227 121.223 -0.205 0.000 2.554 34 L HA 0.165 4.505 4.340 0.000 0.000 0.226 34 L C 1.247 178.118 176.870 0.003 0.000 1.137 34 L CA 0.675 55.395 54.840 -0.201 0.000 0.863 34 L CB 0.258 41.998 42.059 -0.532 0.000 0.985 34 L HN 0.580 nan 8.230 nan 0.000 0.451 35 G N -1.923 106.910 108.800 0.056 0.000 2.176 35 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 35 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 35 G C -0.259 174.809 174.900 0.279 0.000 0.986 35 G CA -0.638 44.547 45.100 0.141 0.000 0.643 35 G HN 0.107 nan 8.290 nan 0.000 0.522 36 W N 1.741 123.026 121.300 -0.025 0.000 2.202 36 W HA 0.640 5.300 4.660 0.000 0.000 0.332 36 W C 1.019 177.643 176.519 0.175 0.000 1.263 36 W CA 0.250 57.601 57.345 0.011 0.000 1.223 36 W CB 0.728 30.071 29.460 -0.195 0.000 1.128 36 W HN 0.514 nan 8.180 nan 0.000 0.573 37 T N -1.281 113.555 114.554 0.469 0.000 2.916 37 T HA 0.688 5.038 4.350 0.000 0.000 0.292 37 T C -0.902 174.038 174.700 0.401 0.000 1.064 37 T CA -0.980 61.373 62.100 0.421 0.000 1.011 37 T CB 2.029 71.040 68.868 0.238 0.000 1.152 37 T HN 0.280 nan 8.240 nan 0.000 0.510 38 S N 0.287 116.122 115.700 0.225 0.000 2.733 38 S HA 0.694 5.164 4.470 0.000 0.000 0.294 38 S C 0.343 174.973 174.600 0.050 0.000 1.149 38 S CA 0.647 58.846 58.200 -0.001 0.000 1.034 38 S CB -0.029 63.002 63.200 -0.281 0.000 1.015 38 S HN 2.041 nan 8.310 nan 0.000 0.486 39 G N 4.097 112.914 108.800 0.029 0.000 2.615 39 G HA2 -0.099 3.862 3.960 0.000 0.000 0.218 39 G HA3 -0.099 3.862 3.960 0.000 0.000 0.218 39 G C -1.216 173.724 174.900 0.067 0.000 1.339 39 G CA -0.550 44.575 45.100 0.042 0.000 0.884 39 G HN 0.667 nan 8.290 nan 0.000 0.559 40 E N -1.008 119.217 120.200 0.042 0.000 2.222 40 E HA 0.570 4.920 4.350 0.000 0.000 0.267 40 E C 0.374 176.940 176.600 -0.056 0.000 0.963 40 E CA -0.796 55.611 56.400 0.012 0.000 0.837 40 E CB 1.754 31.443 29.700 -0.019 0.000 1.183 40 E HN 0.593 nan 8.360 nan 0.000 0.403 41 V N 3.587 123.422 119.914 -0.131 0.000 2.521 41 V HA 0.101 4.221 4.120 0.000 0.000 0.286 41 V C -1.908 173.963 176.094 -0.372 0.000 1.034 41 V CA -1.007 61.028 62.300 -0.443 0.000 1.045 41 V CB 0.263 31.864 31.823 -0.371 0.000 0.974 41 V HN 0.491 nan 8.190 nan 0.000 0.480 42 P HA 0.213 nan 4.420 nan 0.000 0.274 42 P C -0.658 176.516 177.300 -0.210 0.000 1.237 42 P CA -0.468 62.471 63.100 -0.267 0.000 0.793 42 P CB 0.367 31.919 31.700 -0.246 0.000 0.977 43 V N 0.998 120.835 119.914 -0.128 0.000 2.506 43 V HA 0.233 4.354 4.120 0.000 0.000 0.296 43 V C 1.479 177.516 176.094 -0.095 0.000 1.004 43 V CA 0.846 63.090 62.300 -0.092 0.000 1.150 43 V CB -1.212 30.575 31.823 -0.061 0.000 0.911 43 V HN 1.028 nan 8.190 nan 0.000 0.476 44 G N 3.380 112.128 108.800 -0.086 0.000 2.289 44 G HA2 0.231 4.191 3.960 0.000 0.000 0.280 44 G HA3 0.231 4.191 3.960 0.000 0.000 0.280 44 G C 0.703 175.532 174.900 -0.118 0.000 1.089 44 G CA 0.081 45.134 45.100 -0.078 0.000 0.939 44 G HN 2.526 nan 8.290 nan 0.000 0.499 45 G N -1.739 106.958 108.800 -0.172 0.000 2.880 45 G HA2 0.027 3.987 3.960 0.000 0.000 0.617 45 G HA3 0.027 3.987 3.960 0.000 0.000 0.617 45 G C 0.196 174.906 174.900 -0.316 0.000 1.493 45 G CA -0.045 44.908 45.100 -0.245 0.000 0.916 45 G HN 1.313 nan 8.290 nan 0.000 0.553 46 Y N 0.148 120.267 120.300 -0.302 0.000 2.394 46 Y HA 0.363 4.913 4.550 0.000 0.000 0.351 46 Y C 1.576 177.112 175.900 -0.607 0.000 1.272 46 Y CA 0.680 58.473 58.100 -0.512 0.000 1.508 46 Y CB 0.448 38.456 38.460 -0.755 0.000 1.369 46 Y HN 0.526 nan 8.280 nan 0.000 0.639 47 Q N 1.784 121.245 119.800 -0.565 0.000 2.337 47 Q HA 0.322 4.662 4.340 0.000 0.000 0.260 47 Q C -1.837 173.934 176.000 -0.382 0.000 0.982 47 Q CA -0.439 55.125 55.803 -0.398 0.000 0.734 47 Q CB 1.244 29.886 28.738 -0.160 0.000 1.272 47 Q HN 0.420 nan 8.270 nan 0.000 0.461 48 F N 1.485 121.400 119.950 -0.059 0.000 2.556 48 F HA 0.543 5.070 4.527 0.000 0.000 0.327 48 F C -2.050 173.743 175.800 -0.012 0.000 1.059 48 F CA -2.864 55.106 58.000 -0.051 0.000 0.953 48 F CB 0.544 39.397 39.000 -0.245 0.000 1.227 48 F HN 0.278 nan 8.300 nan 0.000 0.478 49 P HA 0.038 nan 4.420 nan 0.000 0.264 49 P C 0.991 178.352 177.300 0.101 0.000 1.183 49 P CA 0.427 63.616 63.100 0.148 0.000 0.763 49 P CB 0.309 32.096 31.700 0.144 0.000 0.807 50 L N 3.299 124.563 121.223 0.068 0.000 2.083 50 L HA -0.161 4.179 4.340 0.000 0.000 0.209 50 L C 2.509 179.410 176.870 0.051 0.000 1.083 50 L CA 2.670 57.541 54.840 0.052 0.000 0.752 50 L CB -2.544 39.539 42.059 0.041 0.000 0.899 50 L HN 0.495 nan 8.230 nan 0.000 0.433 51 E N 0.137 120.367 120.200 0.050 0.000 2.160 51 E HA -0.279 4.071 4.350 0.000 0.000 0.195 51 E C 1.917 178.549 176.600 0.054 0.000 0.991 51 E CA 1.250 57.677 56.400 0.045 0.000 0.810 51 E CB -1.139 28.583 29.700 0.036 0.000 0.742 51 E HN 0.858 nan 8.360 nan 0.000 0.466 52 N N -0.227 118.514 118.700 0.067 0.000 2.550 52 N HA -0.065 4.675 4.740 0.000 0.000 0.186 52 N C 2.027 177.578 175.510 0.069 0.000 1.110 52 N CA 1.153 54.254 53.050 0.084 0.000 0.912 52 N CB 0.161 38.728 38.487 0.133 0.000 0.968 52 N HN 0.758 nan 8.380 nan 0.000 0.448 53 E N 2.104 122.333 120.200 0.049 0.000 2.106 53 E HA -0.093 4.257 4.350 0.000 0.000 0.192 53 E C -0.359 176.312 176.600 0.118 0.000 0.984 53 E CA 0.808 57.240 56.400 0.054 0.000 0.806 53 E CB -1.891 27.848 29.700 0.064 0.000 0.750 53 E HN 0.391 nan 8.360 nan 0.000 0.458 54 P HA 0.011 nan 4.420 nan 0.000 0.230 54 P C -0.471 176.906 177.300 0.129 0.000 1.158 54 P CA 1.343 64.512 63.100 0.115 0.000 0.769 54 P CB 0.071 31.819 31.700 0.081 0.000 0.807 55 D N -0.510 119.962 120.400 0.120 0.000 2.323 55 D HA 0.243 4.883 4.640 0.000 0.000 0.242 55 D C -1.592 174.766 176.300 0.098 0.000 1.347 55 D CA -0.712 53.351 54.000 0.105 0.000 0.988 55 D CB -0.056 40.781 40.800 0.062 0.000 1.314 55 D HN -0.024 nan 8.370 nan 0.000 0.564 56 F N 1.439 121.303 119.950 -0.143 0.000 2.574 56 F HA 0.301 4.828 4.527 0.000 0.000 0.313 56 F C -0.921 174.618 175.800 -0.434 0.000 1.130 56 F CA -0.871 56.903 58.000 -0.377 0.000 0.936 56 F CB 2.168 40.784 39.000 -0.640 0.000 1.219 56 F HN 0.040 nan 8.300 nan 0.000 0.445 57 D N 5.510 125.202 120.400 -1.180 0.000 2.455 57 D HA -0.005 4.635 4.640 0.000 0.000 0.234 57 D C 0.579 176.405 176.300 -0.789 0.000 1.224 57 D CA 0.175 53.721 54.000 -0.758 0.000 0.999 57 D CB 0.080 40.552 40.800 -0.546 0.000 1.072 57 D HN 0.685 nan 8.370 nan 0.000 0.514 58 W N 1.471 122.659 121.300 -0.187 0.000 2.480 58 W HA -0.194 4.466 4.660 -0.000 0.000 0.257 58 W C 2.550 179.085 176.519 0.026 0.000 1.235 58 W CA 0.757 58.155 57.345 0.089 0.000 1.218 58 W CB -0.141 29.430 29.460 0.185 0.000 1.131 58 W HN 0.405 nan 8.180 nan 0.000 0.606 59 S N -0.313 115.446 115.700 0.097 0.000 2.489 59 S HA -0.085 4.385 4.470 0.000 0.000 0.228 59 S C 1.582 176.193 174.600 0.017 0.000 0.995 59 S CA 0.571 58.811 58.200 0.068 0.000 0.934 59 S CB -0.621 62.588 63.200 0.015 0.000 0.771 59 S HN 0.345 nan 8.310 nan 0.000 0.522 60 L N 1.004 122.150 121.223 -0.127 0.000 2.353 60 L HA 0.122 4.462 4.340 0.000 0.000 0.220 60 L C 1.632 178.494 176.870 -0.014 0.000 1.133 60 L CA 1.055 55.809 54.840 -0.143 0.000 0.798 60 L CB -0.447 41.377 42.059 -0.392 0.000 0.922 60 L HN 0.575 nan 8.230 nan 0.000 0.445 61 I N -5.094 115.533 120.570 0.096 0.000 3.966 61 I HA 0.472 4.642 4.170 0.000 0.000 0.324 61 I C 0.963 177.302 176.117 0.369 0.000 1.517 61 I CA 0.095 61.526 61.300 0.218 0.000 1.117 61 I CB 0.550 38.636 38.000 0.144 0.000 1.190 61 I HN 0.017 nan 8.210 nan 0.000 0.466 62 G N 1.596 110.561 108.800 0.275 0.000 2.142 62 G HA2 -0.048 3.912 3.960 0.000 0.000 0.225 62 G HA3 -0.048 3.912 3.960 0.000 0.000 0.225 62 G C 0.080 175.100 174.900 0.200 0.000 1.015 62 G CA -0.025 45.200 45.100 0.207 0.000 0.716 62 G HN 0.936 nan 8.290 nan 0.000 0.508 63 A N -1.151 121.855 122.820 0.311 0.000 2.354 63 A HA 1.149 5.469 4.320 0.000 0.000 0.321 63 A C 0.172 177.899 177.584 0.238 0.000 1.125 63 A CA 0.747 52.978 52.037 0.324 0.000 0.799 63 A CB 1.429 20.736 19.000 0.513 0.000 1.293 63 A HN 1.988 nan 8.150 nan 0.000 0.452 64 R N -0.082 120.494 120.500 0.127 0.000 2.725 64 R HA 0.811 5.151 4.340 0.000 0.000 0.277 64 R C -0.120 176.191 176.300 0.019 0.000 0.987 64 R CA -0.107 56.045 56.100 0.088 0.000 0.901 64 R CB 0.001 30.337 30.300 0.059 0.000 1.207 64 R HN 1.860 nan 8.270 nan 0.000 0.463 65 K N 0.254 120.681 120.400 0.045 0.000 2.202 65 K HA 0.702 5.022 4.320 0.000 0.000 0.264 65 K C -0.669 176.063 176.600 0.219 0.000 1.010 65 K CA 0.163 56.481 56.287 0.052 0.000 0.940 65 K CB 0.740 33.281 32.500 0.069 0.000 0.983 65 K HN 1.026 nan 8.250 nan 0.000 0.475 66 W N -0.624 120.653 121.300 -0.038 0.000 2.959 66 W HA 0.568 5.228 4.660 0.000 0.000 0.358 66 W C -1.106 175.405 176.519 -0.013 0.000 1.228 66 W CA -0.068 57.267 57.345 -0.016 0.000 1.183 66 W CB 1.358 30.811 29.460 -0.012 0.000 1.467 66 W HN 0.639 nan 8.180 nan 0.000 0.578 67 T N 2.141 116.237 114.554 -0.764 0.000 2.861 67 T HA 0.508 4.858 4.350 0.000 0.000 0.287 67 T C 0.205 174.246 174.700 -1.099 0.000 1.003 67 T CA -0.184 61.508 62.100 -0.679 0.000 0.977 67 T CB 0.729 69.336 68.868 -0.435 0.000 0.996 67 T HN 0.657 nan 8.240 nan 0.000 0.448 68 N N 2.781 121.120 118.700 -0.602 0.000 2.399 68 N HA 0.315 5.055 4.740 0.000 0.000 0.250 68 N C -2.217 173.047 175.510 -0.410 0.000 1.272 68 N CA -1.571 51.181 53.050 -0.496 0.000 0.928 68 N CB -0.470 37.897 38.487 -0.201 0.000 1.158 68 N HN 0.458 nan 8.380 nan 0.000 0.463 69 P HA 0.261 nan 4.420 nan 0.000 0.226 69 P C -0.829 176.403 177.300 -0.114 0.000 1.783 69 P CA 0.818 63.825 63.100 -0.155 0.000 0.980 69 P CB -0.325 31.339 31.700 -0.059 0.000 1.967 70 E N -0.122 119.992 120.200 -0.143 0.000 1.975 70 E HA 0.324 4.674 4.350 0.000 0.000 0.240 70 E C 0.801 177.329 176.600 -0.121 0.000 1.652 70 E CA -0.213 56.126 56.400 -0.103 0.000 0.996 70 E CB -0.815 28.839 29.700 -0.077 0.000 1.487 70 E HN -0.090 nan 8.360 nan 0.000 0.533 71 G N 0.078 108.826 108.800 -0.087 0.000 2.598 71 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 71 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 71 G C 0.250 175.098 174.900 -0.087 0.000 1.131 71 G CA 0.553 45.605 45.100 -0.080 0.000 0.785 71 G HN 0.349 nan 8.290 nan 0.000 0.539 72 E N 0.457 120.600 120.200 -0.095 0.000 2.413 72 E HA 0.176 4.526 4.350 0.000 0.000 0.263 72 E C -0.023 176.513 176.600 -0.107 0.000 1.015 72 E CA 0.163 56.515 56.400 -0.080 0.000 0.916 72 E CB 0.466 30.127 29.700 -0.066 0.000 0.947 72 E HN 0.394 nan 8.360 nan 0.000 0.440 76 L N 5.776 127.042 121.223 0.071 0.000 2.307 76 L HA 0.614 4.954 4.340 0.000 0.000 0.284 76 L C -0.503 176.507 176.870 0.233 0.000 1.023 76 L CA -0.618 54.304 54.840 0.136 0.000 0.810 76 L CB 1.490 43.532 42.059 -0.029 0.000 1.231 76 L HN 0.525 nan 8.230 nan 0.000 0.423 77 H N 5.283 124.485 119.070 0.219 0.000 2.966 77 H HA 0.281 4.837 4.556 0.000 0.000 0.347 77 H C -0.364 175.057 175.328 0.155 0.000 1.048 77 H CA -0.509 55.655 56.048 0.194 0.000 1.295 77 H CB 1.571 31.447 29.762 0.191 0.000 1.744 77 H HN 0.583 nan 8.280 nan 0.000 0.513 78 R N 2.721 123.102 120.500 -0.197 0.000 3.516 78 R HA -0.165 4.175 4.340 0.000 0.000 0.271 78 R C 0.793 177.042 176.300 -0.086 0.000 1.098 78 R CA 1.053 57.064 56.100 -0.149 0.000 0.732 78 R CB -2.319 27.909 30.300 -0.119 0.000 1.152 78 R HN 1.106 nan 8.270 nan 0.000 0.455 79 G N -0.483 108.318 108.800 0.001 0.000 2.198 79 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 79 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 79 G C -0.099 174.959 174.900 0.264 0.000 1.042 79 G CA 0.811 45.949 45.100 0.063 0.000 0.791 79 G HN 0.759 nan 8.290 nan 0.000 0.502 80 H N -1.102 117.996 119.070 0.047 0.000 2.928 80 H HA 0.685 5.241 4.556 0.000 0.000 0.371 80 H C -0.045 175.272 175.328 -0.018 0.000 1.186 80 H CA -0.500 55.540 56.048 -0.012 0.000 1.134 80 H CB 2.169 31.939 29.762 0.013 0.000 1.824 80 H HN 0.618 nan 8.280 nan 0.000 0.554 81 A N 2.069 124.821 122.820 -0.114 0.000 2.365 81 A HA 0.668 4.988 4.320 0.000 0.000 0.318 81 A C -1.778 175.635 177.584 -0.284 0.000 1.091 81 A CA -0.446 51.561 52.037 -0.051 0.000 0.763 81 A CB 0.863 19.867 19.000 0.006 0.000 1.248 81 A HN 0.579 nan 8.150 nan 0.000 0.442 82 Y N -0.510 119.812 120.300 0.036 0.000 2.576 82 Y HA 0.769 5.319 4.550 -0.000 0.000 0.346 82 Y C 0.649 176.550 175.900 0.002 0.000 1.018 82 Y CA -0.538 57.573 58.100 0.017 0.000 1.050 82 Y CB 1.899 40.364 38.460 0.008 0.000 1.280 82 Y HN 0.987 nan 8.280 nan 0.000 0.474 83 R N 1.240 121.832 120.500 0.152 0.000 2.750 83 R HA 0.673 5.013 4.340 0.000 0.000 0.281 83 R C -0.949 175.402 176.300 0.084 0.000 0.972 83 R CA -1.297 54.856 56.100 0.088 0.000 0.912 83 R CB 1.527 31.861 30.300 0.056 0.000 1.187 83 R HN 0.855 nan 8.270 nan 0.000 0.464 84 R N 0.688 121.228 120.500 0.066 0.000 2.491 84 R HA 0.601 4.941 4.340 0.000 0.000 0.283 84 R C -0.353 175.985 176.300 0.063 0.000 1.072 84 R CA 0.625 56.769 56.100 0.074 0.000 1.048 84 R CB 0.549 30.894 30.300 0.076 0.000 0.983 84 R HN 0.910 nan 8.270 nan 0.000 0.450 85 R N 3.850 124.390 120.500 0.066 0.000 2.510 85 R HA 0.220 4.560 4.340 0.000 0.000 0.294 85 R C -0.877 175.453 176.300 0.049 0.000 1.056 85 R CA -0.754 55.377 56.100 0.051 0.000 0.918 85 R CB 0.788 31.117 30.300 0.049 0.000 1.187 85 R HN 0.789 nan 8.270 nan 0.000 0.437 86 E N 1.221 121.446 120.200 0.042 0.000 2.392 86 E HA 0.523 4.873 4.350 0.000 0.000 0.256 86 E C 1.233 177.852 176.600 0.032 0.000 1.145 86 E CA 0.330 56.753 56.400 0.039 0.000 0.929 86 E CB 0.887 30.608 29.700 0.035 0.000 0.998 86 E HN 0.681 nan 8.360 nan 0.000 0.442 91 D N 1.281 121.696 120.400 0.026 0.000 2.857 91 D HA 0.831 5.471 4.640 0.000 0.000 0.227 91 D C -0.310 176.011 176.300 0.036 0.000 1.192 91 D CA 0.133 54.150 54.000 0.028 0.000 0.857 91 D CB 2.014 42.827 40.800 0.022 0.000 1.645 91 D HN 0.876 nan 8.370 nan 0.000 0.482 92 S N -0.435 115.291 115.700 0.044 0.000 2.442 92 S HA 0.853 5.323 4.470 0.000 0.000 0.297 92 S C 0.407 175.042 174.600 0.060 0.000 1.131 92 S CA -0.456 57.779 58.200 0.059 0.000 1.092 92 S CB 1.198 64.445 63.200 0.078 0.000 0.998 92 S HN 0.971 nan 8.310 nan 0.000 0.478 93 R N 2.547 123.085 120.500 0.062 0.000 2.599 93 R HA 0.687 5.027 4.340 0.000 0.000 0.295 93 R C -0.551 175.802 176.300 0.088 0.000 0.963 93 R CA -0.893 55.244 56.100 0.062 0.000 0.883 93 R CB 0.637 30.963 30.300 0.042 0.000 1.171 93 R HN 0.703 nan 8.270 nan 0.000 0.450 97 L N 0.678 121.826 121.223 -0.125 0.000 2.309 97 L HA 0.775 5.115 4.340 0.000 0.000 0.282 97 L C -2.142 174.673 176.870 -0.091 0.000 1.036 97 L CA -1.829 52.961 54.840 -0.084 0.000 0.806 97 L CB 0.010 42.020 42.059 -0.082 0.000 1.220 97 L HN 0.648 nan 8.230 nan 0.000 0.429 98 P HA 0.657 nan 4.420 nan 0.000 0.276 98 P C -0.026 177.250 177.300 -0.041 0.000 1.230 98 P CA 0.351 63.432 63.100 -0.032 0.000 0.776 98 P CB 1.360 33.054 31.700 -0.010 0.000 0.888 99 A N 2.317 125.116 122.820 -0.035 0.000 2.616 99 A HA 0.741 5.061 4.320 0.000 0.000 0.253 99 A C 0.022 177.603 177.584 -0.004 0.000 1.239 99 A CA -0.331 51.688 52.037 -0.030 0.000 0.914 99 A CB 0.318 19.290 19.000 -0.047 0.000 1.454 99 A HN 0.405 nan 8.150 nan 0.000 0.460 100 A N -0.741 122.080 122.820 0.001 0.000 3.074 100 A HA 0.511 4.831 4.320 0.000 0.000 0.251 100 A C 0.024 177.620 177.584 0.019 0.000 1.695 100 A CA 0.686 52.728 52.037 0.008 0.000 1.343 100 A CB -1.747 17.256 19.000 0.005 0.000 1.078 100 A HN 2.161 nan 8.150 nan 0.000 0.644 101 V N -1.276 118.655 119.914 0.028 0.000 2.707 101 V HA 0.758 4.878 4.120 0.000 0.000 0.271 101 V C -0.452 175.666 176.094 0.039 0.000 1.013 101 V CA 0.187 62.510 62.300 0.038 0.000 0.908 101 V CB 0.596 32.455 31.823 0.060 0.000 1.051 101 V HN 0.958 nan 8.190 nan 0.000 0.476 102 K N 1.814 122.229 120.400 0.026 0.000 2.617 102 K HA 1.148 5.468 4.320 0.000 0.000 0.293 102 K C -0.805 175.803 176.600 0.013 0.000 1.034 102 K CA 0.406 56.706 56.287 0.022 0.000 0.884 102 K CB 0.924 33.436 32.500 0.020 0.000 1.541 102 K HN 2.399 nan 8.250 nan 0.000 0.409 109 N N -0.772 118.013 118.700 0.141 0.000 2.242 109 N HA 0.626 5.366 4.740 0.000 0.000 0.292 109 N C 0.434 175.915 175.510 -0.049 0.000 1.125 109 N CA -0.110 53.007 53.050 0.113 0.000 0.783 109 N CB 2.548 41.063 38.487 0.047 0.000 1.558 109 N HN 0.417 nan 8.380 nan 0.000 0.472 110 T N -1.139 113.282 114.554 -0.221 0.000 2.925 110 T HA 0.245 4.595 4.350 0.000 0.000 0.245 110 T C -0.205 174.429 174.700 -0.110 0.000 1.025 110 T CA 1.552 63.442 62.100 -0.350 0.000 1.149 110 T CB -0.488 68.009 68.868 -0.619 0.000 0.866 110 T HN 0.788 nan 8.240 nan 0.000 0.437 111 D N 0.806 121.183 120.400 -0.037 0.000 2.736 111 D HA 0.647 5.287 4.640 0.000 0.000 0.223 111 D C -3.355 172.929 176.300 -0.026 0.000 1.231 111 D CA -1.468 52.508 54.000 -0.039 0.000 0.818 111 D CB 2.187 43.002 40.800 0.025 0.000 1.587 111 D HN 0.109 nan 8.370 nan 0.000 0.463 112 P HA 0.489 nan 4.420 nan 0.000 0.317 112 P C -1.598 175.673 177.300 -0.048 0.000 1.549 112 P CA -0.539 62.538 63.100 -0.038 0.000 1.205 112 P CB 1.724 33.398 31.700 -0.043 0.000 1.391 113 E N 0.997 121.196 120.200 -0.002 0.000 2.165 113 E HA 0.663 5.013 4.350 0.000 0.000 0.266 113 E C -0.370 176.245 176.600 0.026 0.000 0.889 113 E CA -0.575 55.835 56.400 0.017 0.000 0.756 113 E CB 1.178 30.892 29.700 0.024 0.000 1.131 113 E HN 0.691 nan 8.360 nan 0.000 0.411 114 H N 0.117 119.204 119.070 0.029 0.000 3.079 114 H HA 0.721 5.277 4.556 0.000 0.000 0.356 114 H C 0.346 175.694 175.328 0.034 0.000 1.221 114 H CA -0.493 55.572 56.048 0.028 0.000 1.185 114 H CB 0.773 30.545 29.762 0.017 0.000 1.882 114 H HN 1.079 nan 8.280 nan 0.000 0.543 115 V N -2.057 117.876 119.914 0.031 0.000 3.788 115 V HA 0.403 4.523 4.120 0.000 0.000 0.539 115 V C 1.061 177.179 176.094 0.040 0.000 0.682 115 V CA 3.747 66.066 62.300 0.031 0.000 2.105 115 V CB -2.308 29.531 31.823 0.026 0.000 2.497 115 V HN 3.701 nan 8.190 nan 0.000 0.519 116 R N -1.683 118.838 120.500 0.035 0.000 4.015 116 R HA 0.622 4.962 4.340 0.000 0.000 0.436 116 R C 0.973 177.292 176.300 0.031 0.000 0.243 116 R CA 2.233 58.356 56.100 0.039 0.000 1.380 116 R CB -2.239 28.099 30.300 0.063 0.000 1.148 116 R HN 3.240 nan 8.270 nan 0.000 0.490 117 E N 2.340 122.552 120.200 0.021 0.000 2.371 117 E HA 0.535 4.885 4.350 0.000 0.000 0.257 117 E C 0.598 177.201 176.600 0.005 0.000 1.134 117 E CA 0.127 56.531 56.400 0.006 0.000 0.919 117 E CB 0.652 30.346 29.700 -0.010 0.000 1.025 117 E HN 0.949 nan 8.360 nan 0.000 0.438 118 K N 0.997 121.393 120.400 -0.008 0.000 2.155 118 K HA 0.402 4.722 4.320 0.000 0.000 0.240 118 K C -0.133 176.423 176.600 -0.073 0.000 1.193 118 K CA 0.127 56.408 56.287 -0.011 0.000 1.104 118 K CB -0.663 31.831 32.500 -0.009 0.000 1.558 118 K HN 0.686 nan 8.250 nan 0.000 0.313 119 A N 3.928 126.682 122.820 -0.109 0.000 2.548 119 A HA 0.014 4.334 4.320 0.000 0.000 0.247 119 A C -0.280 177.090 177.584 -0.358 0.000 1.067 119 A CA 0.074 51.974 52.037 -0.228 0.000 0.757 119 A CB -0.101 18.727 19.000 -0.288 0.000 0.996 119 A HN 0.886 nan 8.150 nan 0.000 0.504 120 D N 0.826 121.066 120.400 -0.268 0.000 3.245 120 D HA -0.190 4.450 4.640 0.000 0.000 0.107 120 D C 1.289 177.474 176.300 -0.192 0.000 1.142 120 D CA 1.977 55.837 54.000 -0.234 0.000 0.596 120 D CB -0.017 40.624 40.800 -0.264 0.000 0.739 120 D HN 0.785 nan 8.370 nan 0.000 0.379 121 G N 0.046 108.773 108.800 -0.121 0.000 2.985 121 G HA2 -0.016 3.944 3.960 0.000 0.000 0.209 121 G HA3 -0.016 3.944 3.960 0.000 0.000 0.209 121 G C 1.116 175.972 174.900 -0.073 0.000 1.165 121 G CA 0.700 45.756 45.100 -0.073 0.000 0.776 121 G HN 0.662 nan 8.290 nan 0.000 0.541 122 E N -0.216 119.909 120.200 -0.125 0.000 2.267 122 E HA -0.129 4.221 4.350 0.000 0.000 0.197 122 E C 1.197 177.844 176.600 0.078 0.000 0.998 122 E CA 0.671 57.029 56.400 -0.071 0.000 0.830 122 E CB -0.299 29.322 29.700 -0.133 0.000 0.751 122 E HN 0.333 nan 8.360 nan 0.000 0.491 123 F N 1.143 120.993 119.950 -0.166 0.000 2.776 123 F HA 0.268 4.795 4.527 0.000 0.000 0.300 123 F C 1.522 177.103 175.800 -0.364 0.000 1.116 123 F CA 0.051 57.881 58.000 -0.283 0.000 1.375 123 F CB -0.712 38.171 39.000 -0.196 0.000 1.109 123 F HN 0.133 nan 8.300 nan 0.000 0.585 124 E N -0.833 119.335 120.200 -0.053 0.000 2.376 124 E HA 0.337 4.687 4.350 0.000 0.000 0.254 124 E C 0.840 177.349 176.600 -0.153 0.000 1.213 124 E CA 0.115 56.458 56.400 -0.096 0.000 0.945 124 E CB -0.648 29.025 29.700 -0.043 0.000 1.057 124 E HN 0.383 nan 8.360 nan 0.000 0.479 125 Y N -0.348 119.883 120.300 -0.114 0.000 2.506 125 Y HA 0.387 4.937 4.550 0.000 0.000 0.335 125 Y C 1.763 177.622 175.900 -0.068 0.000 1.218 125 Y CA 1.173 59.214 58.100 -0.099 0.000 1.260 125 Y CB -1.548 36.885 38.460 -0.044 0.000 1.085 125 Y HN 1.856 nan 8.280 nan 0.000 0.495 126 V N -4.464 115.410 119.914 -0.068 0.000 5.117 126 V HA -0.252 3.868 4.120 0.000 0.000 0.285 126 V C 0.245 176.319 176.094 -0.034 0.000 0.490 126 V CA 1.041 63.312 62.300 -0.049 0.000 0.728 126 V CB -3.016 28.777 31.823 -0.050 0.000 0.597 126 V HN 2.051 nan 8.190 nan 0.000 1.265 127 T N 0.000 114.537 114.554 -0.028 0.000 3.816 127 T HA 0.000 4.350 4.350 0.000 0.000 0.228 127 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 127 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658