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 2wdl_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.428 177.584 -0.260 0.000 1.274 2 A CA 0.000 51.900 52.037 -0.229 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 H N 0.687 119.758 119.070 0.001 0.000 2.467 3 H HA 0.448 5.004 4.556 0.000 0.000 0.331 3 H C 0.505 175.834 175.328 0.001 0.000 1.120 3 H CA -0.139 55.910 56.048 0.001 0.000 1.270 3 H CB 2.006 31.768 29.762 0.001 0.000 1.466 3 H HN 0.711 nan 8.280 nan 0.000 0.504 4 K N 1.045 121.522 120.400 0.130 0.000 2.287 4 K HA 0.013 4.333 4.320 0.000 0.000 0.199 4 K C -0.362 176.268 176.600 0.051 0.000 1.061 4 K CA 0.173 56.500 56.287 0.068 0.000 0.976 4 K CB 0.510 33.037 32.500 0.045 0.000 0.898 4 K HN 0.469 nan 8.250 nan 0.000 0.492 5 K N 0.211 120.639 120.400 0.046 0.000 6.462 5 K HA -0.093 4.227 4.320 0.000 0.000 0.732 5 K C -0.151 176.459 176.600 0.016 0.000 2.476 5 K CA 0.697 56.997 56.287 0.021 0.000 1.838 5 K CB -1.294 31.217 32.500 0.019 0.000 2.513 5 K HN 0.483 nan 8.250 nan 0.000 0.198 6 G N 1.719 110.524 108.800 0.009 0.000 2.699 6 G HA2 0.515 4.475 3.960 0.000 0.000 0.246 6 G HA3 0.515 4.475 3.960 0.000 0.000 0.246 6 G C 0.496 175.400 174.900 0.007 0.000 1.219 6 G CA -0.183 44.922 45.100 0.008 0.000 0.866 6 G HN 0.465 nan 8.290 nan 0.000 0.572 7 L N -0.981 120.245 121.223 0.006 0.000 2.736 7 L HA 0.651 4.991 4.340 0.000 0.000 0.273 7 L C 0.415 177.288 176.870 0.005 0.000 0.901 7 L CA -0.408 54.435 54.840 0.005 0.000 1.094 7 L CB 0.369 42.431 42.059 0.007 0.000 1.628 7 L HN 1.466 nan 8.230 nan 0.000 0.345 8 G N 0.532 109.334 108.800 0.005 0.000 2.999 8 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 8 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 8 G C -0.362 174.540 174.900 0.004 0.000 1.057 8 G CA 0.495 45.598 45.100 0.004 0.000 0.784 8 G HN 1.596 nan 8.290 nan 0.000 0.575 9 S N -0.350 115.352 115.700 0.004 0.000 4.321 9 S HA 0.825 5.295 4.470 0.000 0.000 0.255 9 S C 0.297 174.899 174.600 0.003 0.000 1.076 9 S CA 0.665 58.867 58.200 0.003 0.000 1.463 9 S CB -0.059 63.143 63.200 0.003 0.000 1.743 9 S HN 3.168 nan 8.310 nan 0.000 0.333 10 T N 0.964 115.520 114.554 0.003 0.000 0.541 10 T HA 0.019 4.369 4.350 0.000 0.000 0.774 10 T C -0.097 174.605 174.700 0.004 0.000 0.992 10 T CA 0.309 62.411 62.100 0.004 0.000 4.077 10 T CB -0.903 67.967 68.868 0.004 0.000 2.303 10 T HN 0.989 nan 8.240 nan 0.000 0.398 11 R N 0.345 120.848 120.500 0.004 0.000 2.504 11 R HA 0.159 4.499 4.340 0.000 0.000 0.341 11 R C 0.812 177.114 176.300 0.004 0.000 0.905 11 R CA -0.521 55.581 56.100 0.004 0.000 1.133 11 R CB 0.265 30.567 30.300 0.004 0.000 1.704 11 R HN 0.553 nan 8.270 nan 0.000 0.503 12 N N 0.921 119.623 118.700 0.004 0.000 2.525 12 N HA 0.090 4.830 4.740 0.000 0.000 0.270 12 N C 0.754 176.267 175.510 0.005 0.000 1.324 12 N CA 0.653 53.706 53.050 0.005 0.000 0.849 12 N CB -0.708 37.782 38.487 0.005 0.000 1.130 12 N HN 0.078 nan 8.380 nan 0.000 0.417 13 G N 1.051 109.854 108.800 0.005 0.000 2.306 13 G HA2 -0.276 3.684 3.960 0.000 0.000 0.274 13 G HA3 -0.276 3.684 3.960 0.000 0.000 0.274 13 G C -0.065 174.838 174.900 0.005 0.000 0.890 13 G CA 0.802 45.905 45.100 0.005 0.000 1.298 13 G HN 0.626 nan 8.290 nan 0.000 0.445 14 R N 0.180 120.684 120.500 0.006 0.000 2.604 14 R HA 0.582 4.922 4.340 0.000 0.000 0.270 14 R C -2.093 174.211 176.300 0.007 0.000 1.052 14 R CA -0.716 55.388 56.100 0.006 0.000 0.902 14 R CB 1.784 32.087 30.300 0.006 0.000 1.233 14 R HN 0.320 nan 8.270 nan 0.000 0.455 15 D N 1.006 121.410 120.400 0.007 0.000 2.625 15 D HA 0.077 4.717 4.640 0.000 0.000 0.203 15 D C -1.163 175.143 176.300 0.009 0.000 1.230 15 D CA -0.203 53.802 54.000 0.009 0.000 0.784 15 D CB 1.534 42.339 40.800 0.009 0.000 1.936 15 D HN 0.512 nan 8.370 nan 0.000 0.522 16 S N 2.685 118.392 115.700 0.010 0.000 2.558 16 S HA 0.125 4.596 4.470 0.000 0.000 0.291 16 S C 0.293 174.899 174.600 0.011 0.000 1.306 16 S CA -0.498 57.708 58.200 0.010 0.000 1.056 16 S CB 0.487 63.694 63.200 0.012 0.000 0.836 16 S HN 0.460 nan 8.310 nan 0.000 0.504 17 Q N 1.909 121.715 119.800 0.010 0.000 2.313 17 Q HA 0.504 4.844 4.340 0.000 0.000 0.266 17 Q C 0.300 176.307 176.000 0.012 0.000 0.989 17 Q CA -0.500 55.309 55.803 0.010 0.000 0.890 17 Q CB 0.286 29.029 28.738 0.008 0.000 1.200 17 Q HN 0.887 nan 8.270 nan 0.000 0.396 18 A N 3.308 126.136 122.820 0.013 0.000 2.609 18 A HA -0.062 4.258 4.320 0.000 0.000 0.232 18 A C 0.289 177.883 177.584 0.016 0.000 1.041 18 A CA 0.004 52.051 52.037 0.016 0.000 0.753 18 A CB 0.175 19.185 19.000 0.016 0.000 0.966 18 A HN 0.685 nan 8.150 nan 0.000 0.510 19 K N 1.869 122.281 120.400 0.019 0.000 2.493 19 K HA 0.055 4.375 4.320 0.000 0.000 0.207 19 K C -0.039 176.572 176.600 0.019 0.000 1.033 19 K CA -0.279 56.020 56.287 0.019 0.000 1.161 19 K CB 0.053 32.567 32.500 0.024 0.000 0.873 19 K HN 0.722 nan 8.250 nan 0.000 0.491 20 R N 0.454 120.966 120.500 0.019 0.000 2.800 20 R HA -0.210 4.130 4.340 0.000 0.000 0.246 20 R C -0.244 176.067 176.300 0.018 0.000 0.855 20 R CA 0.554 56.665 56.100 0.018 0.000 0.631 20 R CB -3.136 27.172 30.300 0.012 0.000 1.386 20 R HN 0.242 nan 8.270 nan 0.000 0.519 21 L N -0.195 121.043 121.223 0.025 0.000 2.387 21 L HA 0.843 5.183 4.340 0.000 0.000 0.266 21 L C 1.334 178.219 176.870 0.025 0.000 1.059 21 L CA 0.134 54.991 54.840 0.028 0.000 0.801 21 L CB 1.776 43.859 42.059 0.041 0.000 1.223 21 L HN 0.727 nan 8.230 nan 0.000 0.456 22 G N 0.004 108.811 108.800 0.012 0.000 2.357 22 G HA2 0.100 4.060 3.960 0.000 0.000 0.289 22 G HA3 0.100 4.060 3.960 0.000 0.000 0.289 22 G C -1.675 173.182 174.900 -0.072 0.000 1.302 22 G CA -0.963 44.138 45.100 0.001 0.000 0.936 22 G HN 0.325 nan 8.290 nan 0.000 0.513 23 V N 1.774 121.631 119.914 -0.094 0.000 2.408 23 V HA 0.338 4.458 4.120 0.000 0.000 0.267 23 V C 0.779 176.666 176.094 -0.346 0.000 1.047 23 V CA -0.164 62.002 62.300 -0.224 0.000 0.937 23 V CB 1.394 33.120 31.823 -0.162 0.000 0.999 23 V HN 0.641 nan 8.190 nan 0.000 0.472 24 K N 3.802 124.035 120.400 -0.278 0.000 2.404 24 K HA 0.272 4.592 4.320 0.000 0.000 0.194 24 K C 0.443 176.848 176.600 -0.325 0.000 1.023 24 K CA 0.177 56.311 56.287 -0.255 0.000 1.094 24 K CB 0.166 32.593 32.500 -0.122 0.000 0.841 24 K HN 0.399 nan 8.250 nan 0.000 0.523 25 R N -0.252 120.000 120.500 -0.414 0.000 2.626 25 R HA 0.346 4.686 4.340 0.000 0.000 0.274 25 R C -1.066 175.065 176.300 -0.281 0.000 1.031 25 R CA -0.662 55.265 56.100 -0.290 0.000 0.898 25 R CB 0.900 31.154 30.300 -0.076 0.000 1.222 25 R HN -0.057 nan 8.270 nan 0.000 0.455 26 Y N 0.024 120.389 120.300 0.109 0.000 2.528 26 Y HA 0.295 4.845 4.550 0.000 0.000 0.335 26 Y C 0.913 176.892 175.900 0.133 0.000 1.093 26 Y CA -0.944 57.183 58.100 0.045 0.000 1.134 26 Y CB 1.345 39.746 38.460 -0.098 0.000 1.253 26 Y HN 0.488 nan 8.280 nan 0.000 0.478 27 E N 0.850 121.206 120.200 0.261 0.000 2.606 27 E HA 0.171 4.521 4.350 0.000 0.000 0.248 27 E C 0.752 177.452 176.600 0.166 0.000 1.005 27 E CA 1.444 58.018 56.400 0.290 0.000 0.946 27 E CB -0.279 29.539 29.700 0.196 0.000 0.928 27 E HN 0.901 nan 8.360 nan 0.000 0.494 28 G N 3.660 112.553 108.800 0.154 0.000 2.391 28 G HA2 -0.253 3.707 3.960 0.000 0.000 0.204 28 G HA3 -0.253 3.707 3.960 0.000 0.000 0.204 28 G C -0.011 174.945 174.900 0.094 0.000 1.012 28 G CA -0.079 45.083 45.100 0.103 0.000 0.651 28 G HN 0.568 nan 8.290 nan 0.000 0.494 29 Q N 0.706 120.574 119.800 0.113 0.000 2.352 29 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 29 Q C 0.151 176.194 176.000 0.071 0.000 0.976 29 Q CA -0.255 55.601 55.803 0.088 0.000 0.881 29 Q CB 2.239 31.033 28.738 0.092 0.000 1.235 29 Q HN 0.184 nan 8.270 nan 0.000 0.419 30 V N 3.703 123.649 119.914 0.054 0.000 2.488 30 V HA 0.233 4.353 4.120 0.000 0.000 0.277 30 V C 0.058 176.175 176.094 0.039 0.000 1.046 30 V CA -0.288 62.039 62.300 0.045 0.000 0.986 30 V CB 0.736 32.581 31.823 0.037 0.000 0.989 30 V HN 0.585 nan 8.190 nan 0.000 0.475 31 V N 3.597 123.535 119.914 0.039 0.000 2.960 31 V HA 0.736 4.856 4.120 0.000 0.000 0.315 31 V C -0.350 175.765 176.094 0.034 0.000 1.087 31 V CA -1.219 61.102 62.300 0.034 0.000 0.982 31 V CB 2.072 33.916 31.823 0.035 0.000 1.039 31 V HN 0.776 nan 8.190 nan 0.000 0.437 32 R N 1.429 121.949 120.500 0.033 0.000 2.720 32 R HA 0.794 5.134 4.340 0.000 0.000 0.272 32 R C 0.000 176.328 176.300 0.045 0.000 0.991 32 R CA -0.349 55.770 56.100 0.033 0.000 1.010 32 R CB 1.848 32.162 30.300 0.023 0.000 1.141 32 R HN 1.095 nan 8.270 nan 0.000 0.494 33 A N 0.802 123.650 122.820 0.047 0.000 2.548 33 A HA 0.381 4.701 4.320 0.000 0.000 0.247 33 A C 1.131 178.754 177.584 0.064 0.000 1.067 33 A CA 1.165 53.243 52.037 0.069 0.000 0.757 33 A CB -0.561 18.474 19.000 0.057 0.000 0.996 33 A HN 0.928 nan 8.150 nan 0.000 0.504 34 G N 2.303 111.168 108.800 0.108 0.000 2.561 34 G HA2 -0.218 3.742 3.960 0.000 0.000 0.203 34 G HA3 -0.218 3.742 3.960 0.000 0.000 0.203 34 G C 0.275 175.208 174.900 0.054 0.000 1.101 34 G CA -0.089 45.032 45.100 0.036 0.000 0.711 34 G HN 0.847 nan 8.290 nan 0.000 0.511 35 N N 1.821 120.558 118.700 0.063 0.000 2.217 35 N HA 0.136 4.876 4.740 0.000 0.000 0.268 35 N C 0.343 175.914 175.510 0.101 0.000 1.290 35 N CA 1.264 54.346 53.050 0.053 0.000 0.831 35 N CB 1.013 39.524 38.487 0.040 0.000 1.057 35 N HN 0.791 nan 8.380 nan 0.000 0.481 36 I N 1.740 122.351 120.570 0.068 0.000 2.519 36 I HA 0.088 4.258 4.170 0.000 0.000 0.287 36 I C 0.662 176.798 176.117 0.032 0.000 1.047 36 I CA 0.024 61.389 61.300 0.107 0.000 1.381 36 I CB 0.772 38.810 38.000 0.064 0.000 1.417 36 I HN 0.471 nan 8.210 nan 0.000 0.540 37 L N 5.458 126.687 121.223 0.009 0.000 2.388 37 L HA 0.399 4.739 4.340 0.000 0.000 0.209 37 L C 0.005 176.794 176.870 -0.135 0.000 1.061 37 L CA 0.152 54.947 54.840 -0.076 0.000 0.834 37 L CB 0.032 42.025 42.059 -0.110 0.000 1.029 37 L HN 0.482 nan 8.230 nan 0.000 0.473 38 V N 0.412 120.254 119.914 -0.120 0.000 2.851 38 V HA 0.396 4.516 4.120 0.000 0.000 0.307 38 V C -0.739 175.318 176.094 -0.061 0.000 1.129 38 V CA -0.708 61.495 62.300 -0.162 0.000 0.932 38 V CB 2.645 34.269 31.823 -0.332 0.000 1.024 38 V HN 0.092 nan 8.190 nan 0.000 0.426 39 R N 4.058 124.533 120.500 -0.041 0.000 2.471 39 R HA 0.346 4.686 4.340 0.000 0.000 0.292 39 R C -0.175 176.147 176.300 0.038 0.000 1.192 39 R CA -0.274 55.836 56.100 0.017 0.000 1.257 39 R CB 1.169 31.476 30.300 0.012 0.000 1.130 39 R HN 0.890 nan 8.270 nan 0.000 0.558 40 Q N 0.693 120.536 119.800 0.072 0.000 2.235 40 Q HA 0.402 4.742 4.340 0.000 0.000 0.256 40 Q C 0.232 176.318 176.000 0.144 0.000 0.951 40 Q CA -0.926 54.934 55.803 0.094 0.000 0.890 40 Q CB 1.510 30.300 28.738 0.086 0.000 1.279 40 Q HN 0.045 nan 8.270 nan 0.000 0.444 41 R N 1.864 122.430 120.500 0.110 0.000 2.075 41 R HA 0.019 4.359 4.340 0.000 0.000 0.230 41 R C 1.260 177.665 176.300 0.176 0.000 1.140 41 R CA 1.814 57.992 56.100 0.131 0.000 0.928 41 R CB -1.018 29.329 30.300 0.079 0.000 0.834 41 R HN 0.774 nan 8.270 nan 0.000 0.429 42 G N -1.618 107.149 108.800 -0.055 0.000 3.194 42 G HA2 0.175 4.135 3.960 0.000 0.000 0.160 42 G HA3 0.175 4.135 3.960 0.000 0.000 0.160 42 G C -0.544 173.775 174.900 -0.968 0.000 1.267 42 G CA 0.028 44.853 45.100 -0.458 0.000 0.962 42 G HN 0.204 nan 8.290 nan 0.000 0.612 43 T N 0.307 114.373 114.554 -0.813 0.000 3.213 43 T HA 0.254 4.604 4.350 0.000 0.000 0.240 43 T C 1.538 176.095 174.700 -0.239 0.000 1.033 43 T CA -0.245 61.512 62.100 -0.573 0.000 1.087 43 T CB -0.542 68.032 68.868 -0.490 0.000 1.119 43 T HN 0.350 nan 8.240 nan 0.000 0.571 44 R N 0.491 120.929 120.500 -0.104 0.000 2.303 44 R HA 0.049 4.389 4.340 0.000 0.000 0.225 44 R C -0.579 175.709 176.300 -0.021 0.000 1.114 44 R CA 0.920 57.020 56.100 -0.001 0.000 1.007 44 R CB 0.072 30.471 30.300 0.166 0.000 0.861 44 R HN 0.369 nan 8.270 nan 0.000 0.471 45 F N 0.098 119.967 119.950 -0.136 0.000 2.730 45 F HA 0.293 4.820 4.527 0.000 0.000 0.335 45 F C -0.434 175.222 175.800 -0.240 0.000 1.212 45 F CA -1.099 56.818 58.000 -0.139 0.000 1.016 45 F CB 1.350 40.295 39.000 -0.092 0.000 1.290 45 F HN -0.384 nan 8.300 nan 0.000 0.495 46 K N 4.640 124.881 120.400 -0.265 0.000 2.295 46 K HA 0.264 4.584 4.320 0.000 0.000 0.270 46 K C -2.456 173.929 176.600 -0.359 0.000 1.011 46 K CA -1.480 54.529 56.287 -0.464 0.000 0.953 46 K CB 0.426 32.323 32.500 -1.005 0.000 0.956 46 K HN 0.206 nan 8.250 nan 0.000 0.477 47 P HA 0.037 nan 4.420 nan 0.000 0.276 47 P C -0.428 176.861 177.300 -0.017 0.000 1.230 47 P CA -0.126 62.900 63.100 -0.124 0.000 0.776 47 P CB 1.375 32.991 31.700 -0.140 0.000 0.888 48 G N 2.856 111.728 108.800 0.120 0.000 3.039 48 G HA2 0.288 4.248 3.960 0.000 0.000 0.159 48 G HA3 0.288 4.248 3.960 0.000 0.000 0.159 48 G C -0.668 174.181 174.900 -0.084 0.000 1.284 48 G CA -0.844 44.365 45.100 0.182 0.000 0.996 48 G HN 0.347 nan 8.290 nan 0.000 0.592 49 K N 1.763 121.940 120.400 -0.372 0.000 2.405 49 K HA 0.008 4.328 4.320 0.000 0.000 0.276 49 K C -0.305 176.248 176.600 -0.078 0.000 1.099 49 K CA 0.407 56.558 56.287 -0.226 0.000 1.120 49 K CB -0.101 32.239 32.500 -0.266 0.000 0.877 49 K HN 0.455 nan 8.250 nan 0.000 0.472 50 N N 0.487 119.145 118.700 -0.069 0.000 2.783 50 N HA -0.157 4.583 4.740 0.000 0.000 0.247 50 N C -1.402 174.065 175.510 -0.072 0.000 1.089 50 N CA 0.707 53.727 53.050 -0.049 0.000 0.690 50 N CB -0.989 37.486 38.487 -0.020 0.000 0.991 50 N HN 0.194 nan 8.380 nan 0.000 0.552 51 V N -0.468 119.374 119.914 -0.119 0.000 2.569 51 V HA 0.743 4.863 4.120 0.000 0.000 0.301 51 V C 0.716 176.606 176.094 -0.340 0.000 1.044 51 V CA -0.618 61.554 62.300 -0.213 0.000 0.874 51 V CB 2.080 33.815 31.823 -0.146 0.000 1.002 51 V HN 0.277 nan 8.190 nan 0.000 0.424 52 G N 4.462 112.849 108.800 -0.688 0.000 2.400 52 G HA2 0.778 4.738 3.960 0.000 0.000 0.333 52 G HA3 0.778 4.738 3.960 0.000 0.000 0.333 52 G C -0.695 173.589 174.900 -1.027 0.000 1.143 52 G CA -0.787 43.851 45.100 -0.771 0.000 0.914 52 G HN 0.804 nan 8.290 nan 0.000 0.480 53 M N 1.621 120.990 119.600 -0.385 0.000 2.528 53 M HA 0.823 5.303 4.480 0.000 0.000 0.321 53 M C 0.215 176.589 176.300 0.124 0.000 1.153 53 M CA -0.732 54.507 55.300 -0.102 0.000 0.951 53 M CB 2.290 34.887 32.600 -0.005 0.000 1.705 53 M HN 0.551 nan 8.290 nan 0.000 0.451 54 G N 1.360 110.307 108.800 0.244 0.000 2.671 54 G HA2 0.471 4.431 3.960 0.000 0.000 0.275 54 G HA3 0.471 4.431 3.960 0.000 0.000 0.275 54 G C 0.164 175.081 174.900 0.029 0.000 1.368 54 G CA -1.025 44.181 45.100 0.176 0.000 1.044 54 G HN 0.901 nan 8.290 nan 0.000 0.543 55 R N 0.033 120.514 120.500 -0.031 0.000 2.133 55 R HA -0.179 4.161 4.340 0.000 0.000 0.245 55 R C 1.906 178.031 176.300 -0.293 0.000 1.137 55 R CA 2.098 58.114 56.100 -0.140 0.000 0.947 55 R CB -0.331 29.911 30.300 -0.096 0.000 0.865 55 R HN 0.675 nan 8.270 nan 0.000 0.437 56 D N -0.813 119.482 120.400 -0.175 0.000 2.349 56 D HA -0.120 4.520 4.640 0.000 0.000 0.224 56 D C 0.035 176.305 176.300 -0.050 0.000 1.029 56 D CA 0.251 54.148 54.000 -0.172 0.000 0.879 56 D CB 0.003 40.785 40.800 -0.029 0.000 0.906 56 D HN 0.291 nan 8.370 nan 0.000 0.528 57 F N -1.011 118.960 119.950 0.034 0.000 2.306 57 F HA -0.189 4.338 4.527 0.000 0.000 0.320 57 F C 0.131 175.950 175.800 0.030 0.000 0.610 57 F CA 0.150 58.166 58.000 0.026 0.000 1.806 57 F CB -2.672 36.342 39.000 0.023 0.000 2.328 57 F HN -0.150 nan 8.300 nan 0.000 0.281 58 T N 3.664 118.340 114.554 0.205 0.000 2.799 58 T HA 0.544 4.894 4.350 0.000 0.000 0.296 58 T C 0.542 175.346 174.700 0.174 0.000 0.947 58 T CA -0.155 62.044 62.100 0.164 0.000 1.141 58 T CB 0.537 69.493 68.868 0.147 0.000 0.891 58 T HN 0.129 nan 8.240 nan 0.000 0.533 59 L N 5.314 126.577 121.223 0.066 0.000 2.312 59 L HA 0.706 5.046 4.340 0.000 0.000 0.281 59 L C -0.273 176.594 176.870 -0.004 0.000 1.070 59 L CA -0.949 53.851 54.840 -0.067 0.000 0.805 59 L CB 0.383 42.368 42.059 -0.124 0.000 1.174 59 L HN 0.620 nan 8.230 nan 0.000 0.434 60 F N 0.447 120.376 119.950 -0.034 0.000 2.613 60 F HA 0.868 5.395 4.527 0.000 0.000 0.310 60 F C -0.013 175.771 175.800 -0.027 0.000 1.085 60 F CA -1.396 56.583 58.000 -0.035 0.000 0.945 60 F CB 0.940 39.925 39.000 -0.025 0.000 1.298 60 F HN 0.506 nan 8.300 nan 0.000 0.455 61 A N 2.161 125.072 122.820 0.151 0.000 2.520 61 A HA 0.429 4.749 4.320 0.000 0.000 0.235 61 A C 0.264 177.943 177.584 0.158 0.000 1.065 61 A CA -0.181 51.904 52.037 0.080 0.000 0.764 61 A CB 0.144 19.192 19.000 0.079 0.000 1.002 61 A HN 1.020 nan 8.150 nan 0.000 0.502 62 L N 1.285 122.544 121.223 0.060 0.000 2.672 62 L HA 0.231 4.571 4.340 0.000 0.000 0.236 62 L C -0.014 176.898 176.870 0.069 0.000 1.092 62 L CA 0.275 55.167 54.840 0.087 0.000 0.887 62 L CB 0.577 42.641 42.059 0.007 0.000 1.168 62 L HN 0.717 nan 8.230 nan 0.000 0.502 63 V N -5.156 114.788 119.914 0.049 0.000 3.147 63 V HA 0.471 4.591 4.120 0.000 0.000 0.306 63 V C -1.453 174.663 176.094 0.037 0.000 1.209 63 V CA -1.079 61.244 62.300 0.039 0.000 1.023 63 V CB 2.036 33.874 31.823 0.026 0.000 1.059 63 V HN -0.104 nan 8.190 nan 0.000 0.435 64 D N 2.360 122.779 120.400 0.033 0.000 2.349 64 D HA 0.602 5.242 4.640 0.000 0.000 0.266 64 D C 0.561 176.878 176.300 0.029 0.000 1.293 64 D CA 1.841 55.859 54.000 0.030 0.000 0.926 64 D CB 0.932 41.747 40.800 0.025 0.000 1.090 64 D HN 1.138 nan 8.370 nan 0.000 0.502 65 G N 0.481 109.301 108.800 0.033 0.000 2.827 65 G HA2 0.531 4.491 3.960 0.000 0.000 0.202 65 G HA3 0.531 4.491 3.960 0.000 0.000 0.202 65 G C -1.311 173.614 174.900 0.042 0.000 1.185 65 G CA -0.407 44.715 45.100 0.036 0.000 0.920 65 G HN 0.303 nan 8.290 nan 0.000 0.550 66 V N 0.313 120.257 119.914 0.050 0.000 2.789 66 V HA 0.535 4.655 4.120 0.000 0.000 0.311 66 V C -0.245 175.894 176.094 0.076 0.000 1.073 66 V CA -0.703 61.634 62.300 0.062 0.000 0.921 66 V CB 1.842 33.702 31.823 0.061 0.000 1.009 66 V HN 0.555 nan 8.190 nan 0.000 0.426 67 V N 4.323 124.294 119.914 0.095 0.000 2.455 67 V HA 0.317 4.437 4.120 0.000 0.000 0.273 67 V C 0.241 176.440 176.094 0.174 0.000 1.045 67 V CA -0.244 62.126 62.300 0.116 0.000 0.976 67 V CB 0.827 32.744 31.823 0.157 0.000 0.993 67 V HN 1.037 nan 8.190 nan 0.000 0.475 68 E N 4.580 124.856 120.200 0.125 0.000 2.191 68 E HA 0.522 4.872 4.350 0.000 0.000 0.263 68 E C -1.574 175.058 176.600 0.052 0.000 0.881 68 E CA -0.744 55.739 56.400 0.139 0.000 0.757 68 E CB 1.478 31.233 29.700 0.092 0.000 1.147 68 E HN 0.365 nan 8.360 nan 0.000 0.414 69 F N 2.254 122.187 119.950 -0.029 0.000 2.411 69 F HA 0.248 4.775 4.527 0.000 0.000 0.350 69 F C 0.589 176.328 175.800 -0.101 0.000 1.114 69 F CA -0.291 57.693 58.000 -0.026 0.000 1.135 69 F CB 1.648 40.706 39.000 0.097 0.000 1.120 69 F HN 0.469 nan 8.300 nan 0.000 0.495 70 Q N 2.900 122.633 119.800 -0.112 0.000 2.365 70 Q HA 0.292 4.632 4.340 0.000 0.000 0.269 70 Q C -1.825 174.176 176.000 0.002 0.000 1.061 70 Q CA -0.786 54.954 55.803 -0.106 0.000 0.816 70 Q CB 2.445 31.009 28.738 -0.290 0.000 1.325 70 Q HN 0.679 nan 8.270 nan 0.000 0.446 71 D N 1.301 121.707 120.400 0.010 0.000 2.256 71 D HA 0.304 4.944 4.640 0.000 0.000 0.246 71 D C -0.429 175.857 176.300 -0.023 0.000 1.042 71 D CA -0.329 53.682 54.000 0.018 0.000 0.841 71 D CB 0.896 41.706 40.800 0.016 0.000 1.223 71 D HN 0.302 nan 8.370 nan 0.000 0.470 72 R N 2.913 123.402 120.500 -0.019 0.000 2.767 72 R HA 0.364 4.704 4.340 0.000 0.000 0.377 72 R C 0.937 177.229 176.300 -0.014 0.000 1.151 72 R CA -0.104 55.958 56.100 -0.064 0.000 1.046 72 R CB 0.265 30.461 30.300 -0.173 0.000 1.404 72 R HN 0.765 nan 8.270 nan 0.000 0.580 73 G N 1.848 110.644 108.800 -0.007 0.000 2.582 73 G HA2 -0.400 3.560 3.960 0.000 0.000 0.300 73 G HA3 -0.400 3.560 3.960 0.000 0.000 0.300 73 G C 0.031 174.934 174.900 0.004 0.000 1.300 73 G CA -0.102 44.995 45.100 -0.005 0.000 0.959 73 G HN 0.478 nan 8.290 nan 0.000 0.548 74 R N 0.286 120.787 120.500 0.001 0.000 4.510 74 R HA 0.397 4.737 4.340 0.000 0.000 0.170 74 R C 1.032 177.342 176.300 0.017 0.000 1.906 74 R CA 0.380 56.482 56.100 0.003 0.000 1.492 74 R CB -0.540 29.759 30.300 -0.001 0.000 1.383 74 R HN 0.392 nan 8.270 nan 0.000 0.823 75 L N -1.343 119.904 121.223 0.040 0.000 3.888 75 L HA 0.247 4.587 4.340 0.000 0.000 0.369 75 L C 0.046 177.021 176.870 0.175 0.000 1.200 75 L CA 0.234 55.122 54.840 0.080 0.000 1.268 75 L CB 0.776 42.869 42.059 0.058 0.000 1.573 75 L HN 0.627 nan 8.230 nan 0.000 0.632 76 G N 1.478 110.354 108.800 0.127 0.000 2.570 76 G HA2 -0.113 3.848 3.960 0.000 0.000 0.686 76 G HA3 -0.113 3.848 3.960 0.000 0.000 0.686 76 G C -1.067 173.962 174.900 0.214 0.000 1.257 76 G CA -0.912 44.265 45.100 0.130 0.000 0.846 76 G HN 0.173 nan 8.290 nan 0.000 0.627 77 R N 0.099 120.625 120.500 0.042 0.000 2.294 77 R HA 0.603 4.943 4.340 0.000 0.000 0.319 77 R C -1.064 175.326 176.300 0.149 0.000 0.984 77 R CA -0.609 55.514 56.100 0.038 0.000 0.861 77 R CB 1.218 31.323 30.300 -0.325 0.000 1.104 77 R HN 0.446 nan 8.270 nan 0.000 0.451 78 Y N 0.715 120.996 120.300 -0.032 0.000 2.487 78 Y HA 0.435 4.985 4.550 0.000 0.000 0.337 78 Y C 0.134 175.931 175.900 -0.172 0.000 1.076 78 Y CA -1.191 56.913 58.100 0.007 0.000 1.115 78 Y CB 1.837 40.416 38.460 0.198 0.000 1.235 78 Y HN 0.183 nan 8.280 nan 0.000 0.468 79 V N 3.024 122.931 119.914 -0.011 0.000 2.448 79 V HA 0.446 4.566 4.120 0.000 0.000 0.295 79 V C -0.543 175.562 176.094 0.019 0.000 1.025 79 V CA -0.890 61.206 62.300 -0.340 0.000 0.859 79 V CB 0.964 32.453 31.823 -0.557 0.000 0.988 79 V HN 0.862 nan 8.190 nan 0.000 0.431 80 H N 2.369 121.368 119.070 -0.119 0.000 2.754 80 H HA 0.822 5.378 4.556 0.000 0.000 0.352 80 H C -1.196 174.104 175.328 -0.048 0.000 1.213 80 H CA -1.292 54.725 56.048 -0.052 0.000 1.244 80 H CB 2.561 32.321 29.762 -0.003 0.000 1.843 80 H HN 0.391 nan 8.280 nan 0.000 0.587 81 V N 2.062 122.048 119.914 0.120 0.000 2.516 81 V HA 0.151 4.271 4.120 0.000 0.000 0.271 81 V C -0.413 175.716 176.094 0.058 0.000 0.992 81 V CA -0.856 61.483 62.300 0.064 0.000 0.857 81 V CB 0.744 32.584 31.823 0.029 0.000 1.047 81 V HN 0.674 nan 8.190 nan 0.000 0.455 82 R N 4.351 124.893 120.500 0.070 0.000 2.248 82 R HA 0.428 4.768 4.340 0.000 0.000 0.328 82 R C -2.565 173.759 176.300 0.040 0.000 1.067 82 R CA -1.376 54.756 56.100 0.052 0.000 0.924 82 R CB 0.572 30.908 30.300 0.060 0.000 1.013 82 R HN 0.341 nan 8.270 nan 0.000 0.454 83 P HA -0.046 nan 4.420 nan 0.000 0.266 83 P C -0.400 176.915 177.300 0.025 0.000 1.195 83 P CA -0.256 62.859 63.100 0.025 0.000 0.768 83 P CB 0.591 32.302 31.700 0.019 0.000 0.838 84 L N 1.736 122.975 121.223 0.025 0.000 2.559 84 L HA 0.092 4.432 4.340 0.000 0.000 0.282 84 L C 1.486 178.368 176.870 0.020 0.000 1.232 84 L CA 0.446 55.300 54.840 0.024 0.000 0.885 84 L CB -0.954 41.119 42.059 0.023 0.000 1.131 84 L HN 0.447 nan 8.230 nan 0.000 0.498 85 A N 0.000 122.832 122.820 0.020 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.047 52.037 0.017 0.000 0.836 85 A CB 0.000 19.010 19.000 0.017 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486