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 1uvz_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSTTFNIQDG PDFQDRVVNS ETPVVVDFHA QWCGPCKILG PRLEKMVAKQ DATA SEQUENCE HGKVVMAKVD IDDHTDLAIE YEVSAVPTVL AMKNGDVVDK FVGIKDEDQL DATA SEQUENCE EAFLKKLIG 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 0.000 174.878 174.900 -0.037 0.000 0.946 -1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 0 S N 1.143 116.824 115.700 -0.032 0.000 2.565 0 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 0 S C 1.719 176.397 174.600 0.131 0.000 1.309 0 S CA 0.763 58.996 58.200 0.055 0.000 1.043 0 S CB 1.284 64.547 63.200 0.104 0.000 0.939 0 S HN 0.840 nan 8.310 nan 0.000 0.504 1 T N 0.735 115.391 114.554 0.170 0.000 3.081 1 T HA 0.137 4.487 4.350 -0.000 0.000 0.255 1 T C 0.745 175.603 174.700 0.265 0.000 1.113 1 T CA 0.251 62.488 62.100 0.229 0.000 1.082 1 T CB -0.012 68.938 68.868 0.137 0.000 0.939 1 T HN 0.485 nan 8.240 nan 0.000 0.506 2 T N 1.650 116.344 114.554 0.234 0.000 2.824 2 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 2 T C -1.591 173.194 174.700 0.143 0.000 0.993 2 T CA -0.927 61.185 62.100 0.019 0.000 0.967 2 T CB 0.630 69.490 68.868 -0.013 0.000 0.960 2 T HN 0.411 nan 8.240 nan 0.000 0.441 3 F N 1.453 121.371 119.950 -0.053 0.000 2.799 3 F HA 0.551 5.078 4.527 0.000 0.000 0.316 3 F C -1.148 174.620 175.800 -0.053 0.000 1.155 3 F CA -1.463 56.509 58.000 -0.046 0.000 0.916 3 F CB 0.587 39.562 39.000 -0.041 0.000 1.294 3 F HN 0.263 nan 8.300 nan 0.000 0.447 4 N N 1.821 120.613 118.700 0.154 0.000 2.479 4 N HA 0.386 5.126 4.740 -0.000 0.000 0.285 4 N C -0.720 174.888 175.510 0.164 0.000 1.075 4 N CA -0.375 52.726 53.050 0.084 0.000 0.967 4 N CB 1.745 40.287 38.487 0.092 0.000 1.137 4 N HN 0.465 nan 8.380 nan 0.000 0.472 5 I N 2.246 122.852 120.570 0.060 0.000 2.496 5 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 5 I C 1.435 177.512 176.117 -0.067 0.000 1.080 5 I CA 0.265 61.581 61.300 0.027 0.000 1.404 5 I CB 1.465 39.436 38.000 -0.049 0.000 1.403 5 I HN 0.517 nan 8.210 nan 0.000 0.539 6 Q N 3.342 123.154 119.800 0.020 0.000 2.349 6 Q HA 0.039 4.379 4.340 -0.000 0.000 0.209 6 Q C -0.724 175.416 176.000 0.234 0.000 0.920 6 Q CA 0.821 56.695 55.803 0.118 0.000 0.901 6 Q CB 0.521 29.318 28.738 0.099 0.000 1.021 6 Q HN 0.853 nan 8.270 nan 0.000 0.519 7 D N -4.419 116.070 120.400 0.148 0.000 2.713 7 D HA 0.242 4.882 4.640 -0.000 0.000 0.306 7 D C 0.811 177.202 176.300 0.151 0.000 1.299 7 D CA -0.139 54.002 54.000 0.236 0.000 0.823 7 D CB -0.211 40.696 40.800 0.178 0.000 1.353 7 D HN -0.042 nan 8.370 nan 0.000 0.447 8 G N -0.283 108.620 108.800 0.172 0.000 2.514 8 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 8 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 8 G C -0.870 174.138 174.900 0.180 0.000 1.198 8 G CA 1.424 46.617 45.100 0.156 0.000 0.780 8 G HN 0.512 nan 8.290 nan 0.000 0.565 9 P HA -0.100 nan 4.420 nan 0.000 0.217 9 P C 1.164 178.526 177.300 0.103 0.000 1.148 9 P CA 1.673 64.838 63.100 0.108 0.000 0.834 9 P CB -0.011 31.733 31.700 0.074 0.000 0.783 10 D N -1.702 118.762 120.400 0.107 0.000 2.149 10 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 10 D C 1.696 178.052 176.300 0.094 0.000 0.972 10 D CA 0.588 54.631 54.000 0.072 0.000 0.835 10 D CB -0.795 40.045 40.800 0.067 0.000 0.966 10 D HN 0.020 nan 8.370 nan 0.000 0.476 11 F N 0.725 120.682 119.950 0.012 0.000 2.161 11 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 11 F C 2.271 178.095 175.800 0.040 0.000 1.089 11 F CA 1.441 59.452 58.000 0.017 0.000 1.282 11 F CB -0.218 38.789 39.000 0.011 0.000 1.010 11 F HN -0.038 nan 8.300 nan 0.000 0.485 12 Q N 0.635 120.534 119.800 0.166 0.000 2.079 12 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 12 Q C 1.860 177.847 176.000 -0.021 0.000 0.974 12 Q CA 2.164 58.017 55.803 0.085 0.000 0.840 12 Q CB -0.695 28.119 28.738 0.126 0.000 0.898 12 Q HN 0.475 nan 8.270 nan 0.000 0.430 13 D N -0.787 119.600 120.400 -0.021 0.000 2.117 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 13 D C 1.277 177.521 176.300 -0.093 0.000 0.982 13 D CA 1.156 55.127 54.000 -0.049 0.000 0.828 13 D CB 0.163 40.936 40.800 -0.045 0.000 0.967 13 D HN 0.220 nan 8.370 nan 0.000 0.464 14 R N -1.084 119.344 120.500 -0.119 0.000 2.335 14 R HA 0.211 4.551 4.340 -0.000 0.000 0.210 14 R C 1.197 177.433 176.300 -0.106 0.000 0.892 14 R CA 0.070 56.100 56.100 -0.116 0.000 1.048 14 R CB 1.306 31.520 30.300 -0.142 0.000 1.067 14 R HN 0.126 nan 8.270 nan 0.000 0.524 15 V N -0.896 118.837 119.914 -0.302 0.000 3.134 15 V HA -0.015 4.105 4.120 -0.000 0.000 0.222 15 V C 1.840 177.739 176.094 -0.325 0.000 1.247 15 V CA 0.396 62.429 62.300 -0.444 0.000 1.281 15 V CB 0.267 31.448 31.823 -1.071 0.000 1.169 15 V HN -0.118 nan 8.190 nan 0.000 0.512 16 V N 1.067 120.782 119.914 -0.332 0.000 2.548 16 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 16 V C 1.194 177.257 176.094 -0.051 0.000 1.055 16 V CA 1.610 63.846 62.300 -0.106 0.000 1.065 16 V CB -0.622 31.219 31.823 0.030 0.000 0.681 16 V HN 0.541 nan 8.190 nan 0.000 0.462 17 N N 0.180 118.842 118.700 -0.064 0.000 2.451 17 N HA 0.130 4.870 4.740 -0.000 0.000 0.264 17 N C 0.158 175.639 175.510 -0.048 0.000 1.167 17 N CA 0.133 53.160 53.050 -0.038 0.000 0.898 17 N CB 0.720 39.191 38.487 -0.025 0.000 1.176 17 N HN 0.272 nan 8.380 nan 0.000 0.507 18 S N 1.227 116.892 115.700 -0.058 0.000 2.499 18 S HA 0.045 4.515 4.470 -0.000 0.000 0.275 18 S C 1.463 176.044 174.600 -0.032 0.000 1.257 18 S CA -0.581 57.591 58.200 -0.048 0.000 1.050 18 S CB 0.808 63.976 63.200 -0.053 0.000 0.937 18 S HN 0.313 nan 8.310 nan 0.000 0.490 19 E N 3.542 123.726 120.200 -0.027 0.000 2.150 19 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 19 E C 0.230 176.819 176.600 -0.019 0.000 0.985 19 E CA 0.793 57.181 56.400 -0.020 0.000 0.814 19 E CB -0.793 28.896 29.700 -0.018 0.000 0.752 19 E HN 0.524 nan 8.360 nan 0.000 0.466 20 T N 4.035 118.578 114.554 -0.019 0.000 2.910 20 T HA 0.274 4.623 4.350 -0.000 0.000 0.293 20 T C -2.486 172.201 174.700 -0.022 0.000 1.015 20 T CA -1.342 60.749 62.100 -0.015 0.000 1.094 20 T CB 1.357 70.222 68.868 -0.004 0.000 0.968 20 T HN 0.079 nan 8.240 nan 0.000 0.521 21 P HA 0.202 nan 4.420 nan 0.000 0.266 21 P C -1.005 176.272 177.300 -0.038 0.000 1.195 21 P CA -0.179 62.898 63.100 -0.039 0.000 0.768 21 P CB 0.379 32.047 31.700 -0.053 0.000 0.838 22 V N 3.391 123.277 119.914 -0.047 0.000 2.735 22 V HA 0.342 4.462 4.120 -0.000 0.000 0.310 22 V C 0.013 176.078 176.094 -0.048 0.000 1.061 22 V CA -0.751 61.515 62.300 -0.057 0.000 0.913 22 V CB 2.555 34.321 31.823 -0.094 0.000 1.005 22 V HN 0.195 nan 8.190 nan 0.000 0.428 23 V N 4.795 124.677 119.914 -0.053 0.000 2.326 23 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 23 V C -0.287 175.743 176.094 -0.107 0.000 1.015 23 V CA -0.447 61.849 62.300 -0.005 0.000 0.823 23 V CB 1.925 33.793 31.823 0.075 0.000 1.009 23 V HN 0.659 nan 8.190 nan 0.000 0.436 24 V N 4.170 124.018 119.914 -0.110 0.000 2.385 24 V HA 0.307 4.427 4.120 -0.000 0.000 0.269 24 V C 0.012 175.973 176.094 -0.222 0.000 1.043 24 V CA -0.473 61.694 62.300 -0.221 0.000 0.906 24 V CB 1.481 33.171 31.823 -0.222 0.000 0.995 24 V HN 0.853 nan 8.190 nan 0.000 0.467 25 D N 4.832 125.061 120.400 -0.284 0.000 2.428 25 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 25 D C -0.601 175.597 176.300 -0.170 0.000 1.123 25 D CA -0.390 53.486 54.000 -0.207 0.000 0.869 25 D CB 0.407 41.064 40.800 -0.238 0.000 1.032 25 D HN 0.273 nan 8.370 nan 0.000 0.506 26 F N 4.989 124.917 119.950 -0.037 0.000 2.445 26 F HA 0.278 4.805 4.527 0.000 0.000 0.359 26 F C 1.048 176.872 175.800 0.039 0.000 1.101 26 F CA -0.155 57.854 58.000 0.014 0.000 1.177 26 F CB 0.639 39.625 39.000 -0.024 0.000 1.110 26 F HN 0.375 nan 8.300 nan 0.000 0.522 27 H N 1.174 120.234 119.070 -0.015 0.000 2.990 27 H HA 0.901 5.457 4.556 -0.000 0.000 0.343 27 H C -1.943 173.229 175.328 -0.261 0.000 1.270 27 H CA -1.642 54.313 56.048 -0.154 0.000 1.118 27 H CB 1.308 30.978 29.762 -0.153 0.000 1.861 27 H HN 0.658 nan 8.280 nan 0.000 0.544 28 A N 0.993 123.389 122.820 -0.706 0.000 2.515 28 A HA 0.282 4.602 4.320 -0.000 0.000 0.298 28 A C 0.821 177.977 177.584 -0.713 0.000 1.059 28 A CA -0.430 51.054 52.037 -0.922 0.000 0.698 28 A CB 1.772 19.866 19.000 -1.510 0.000 1.289 28 A HN 0.829 nan 8.150 nan 0.000 0.404 29 Q N 0.833 120.361 119.800 -0.453 0.000 2.208 29 Q HA -0.268 4.072 4.340 -0.000 0.000 0.219 29 Q C 1.131 177.026 176.000 -0.174 0.000 1.027 29 Q CA 2.891 58.569 55.803 -0.208 0.000 0.925 29 Q CB -0.361 28.338 28.738 -0.065 0.000 1.006 29 Q HN 0.948 nan 8.270 nan 0.000 0.415 30 W N -1.208 120.092 121.300 -0.001 0.000 3.345 30 W HA 0.379 5.039 4.660 -0.000 0.000 0.282 30 W C 0.088 176.615 176.519 0.013 0.000 1.302 30 W CA -0.726 56.622 57.345 0.005 0.000 1.724 30 W CB -0.355 29.104 29.460 -0.003 0.000 1.104 30 W HN 0.040 nan 8.180 nan 0.000 0.694 31 C N 3.133 122.372 119.300 -0.102 0.000 2.258 31 C HA 0.592 5.052 4.460 -0.000 0.000 0.321 31 C C 2.066 177.054 174.990 -0.003 0.000 1.168 31 C CA 0.312 59.311 59.018 -0.032 0.000 1.531 31 C CB -0.217 27.311 27.740 -0.352 0.000 2.095 31 C HN 0.482 nan 8.230 nan 0.000 0.449 32 G N 5.960 114.798 108.800 0.063 0.000 2.469 32 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 32 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 32 G C -0.498 174.417 174.900 0.025 0.000 1.150 32 G CA 1.212 46.338 45.100 0.043 0.000 0.763 32 G HN 0.642 nan 8.290 nan 0.000 0.561 33 P HA -0.033 nan 4.420 nan 0.000 0.218 33 P C 1.859 179.164 177.300 0.009 0.000 1.148 33 P CA 0.755 63.868 63.100 0.023 0.000 0.822 33 P CB -0.155 31.566 31.700 0.036 0.000 0.784 34 C N -0.430 118.864 119.300 -0.010 0.000 2.413 34 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 34 C C 2.366 177.344 174.990 -0.019 0.000 1.236 34 C CA 1.071 60.077 59.018 -0.019 0.000 1.735 34 C CB -1.454 26.269 27.740 -0.028 0.000 2.031 34 C HN 0.256 nan 8.230 nan 0.000 0.474 35 K N 0.207 120.600 120.400 -0.012 0.000 2.439 35 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 35 K C 1.318 177.911 176.600 -0.011 0.000 1.041 35 K CA 0.833 57.113 56.287 -0.012 0.000 0.970 35 K CB -0.093 32.405 32.500 -0.003 0.000 0.773 35 K HN 0.512 nan 8.250 nan 0.000 0.479 36 I N -0.435 120.132 120.570 -0.006 0.000 2.400 36 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 36 I C 1.841 177.953 176.117 -0.008 0.000 1.109 36 I CA 0.499 61.796 61.300 -0.006 0.000 1.425 36 I CB -0.122 37.878 38.000 -0.000 0.000 1.094 36 I HN 0.045 nan 8.210 nan 0.000 0.425 37 L N 0.955 122.176 121.223 -0.003 0.000 2.007 37 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 37 L C 2.392 179.249 176.870 -0.020 0.000 1.073 37 L CA 2.155 56.999 54.840 0.007 0.000 0.744 37 L CB -1.491 40.591 42.059 0.040 0.000 0.898 37 L HN 0.250 nan 8.230 nan 0.000 0.435 38 G N 0.802 109.566 108.800 -0.059 0.000 2.855 38 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.227 38 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.227 38 G C -0.691 174.157 174.900 -0.087 0.000 1.245 38 G CA 1.458 46.488 45.100 -0.116 0.000 0.781 38 G HN 0.481 nan 8.290 nan 0.000 0.666 39 P HA -0.040 nan 4.420 nan 0.000 0.220 39 P C 1.700 178.981 177.300 -0.031 0.000 1.152 39 P CA 1.261 64.333 63.100 -0.046 0.000 0.812 39 P CB -0.114 31.567 31.700 -0.033 0.000 0.792 40 R N -0.105 120.381 120.500 -0.023 0.000 2.120 40 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 40 R C 2.354 178.650 176.300 -0.008 0.000 1.123 40 R CA 0.818 56.909 56.100 -0.014 0.000 0.975 40 R CB -0.665 29.627 30.300 -0.013 0.000 0.866 40 R HN 0.179 nan 8.270 nan 0.000 0.446 41 L N 0.404 121.622 121.223 -0.009 0.000 2.162 41 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 41 L C 1.766 178.626 176.870 -0.016 0.000 1.086 41 L CA 1.294 56.138 54.840 0.007 0.000 0.778 41 L CB -0.166 41.902 42.059 0.015 0.000 0.928 41 L HN 0.299 nan 8.230 nan 0.000 0.446 42 E N -0.037 120.138 120.200 -0.041 0.000 2.051 42 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 42 E C 2.093 178.682 176.600 -0.019 0.000 0.991 42 E CA 1.193 57.566 56.400 -0.045 0.000 0.799 42 E CB 0.072 29.738 29.700 -0.056 0.000 0.748 42 E HN 0.393 nan 8.360 nan 0.000 0.449 43 K N 0.195 120.587 120.400 -0.013 0.000 2.063 43 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 43 K C 2.202 178.799 176.600 -0.004 0.000 1.048 43 K CA 1.248 57.532 56.287 -0.004 0.000 0.928 43 K CB -0.079 32.418 32.500 -0.005 0.000 0.713 43 K HN 0.151 nan 8.250 nan 0.000 0.442 44 M N 0.147 119.745 119.600 -0.004 0.000 2.086 44 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 44 M C 2.237 178.533 176.300 -0.007 0.000 1.067 44 M CA 1.342 56.640 55.300 -0.003 0.000 1.116 44 M CB -0.190 32.420 32.600 0.015 0.000 1.348 44 M HN -0.050 nan 8.290 nan 0.000 0.407 45 V N 0.355 120.270 119.914 0.002 0.000 2.427 45 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 45 V C 2.614 178.717 176.094 0.014 0.000 1.051 45 V CA 1.876 64.178 62.300 0.004 0.000 1.048 45 V CB -1.096 30.724 31.823 -0.005 0.000 0.666 45 V HN 0.510 nan 8.190 nan 0.000 0.456 46 A N -0.250 122.585 122.820 0.025 0.000 1.908 46 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 46 A C 2.210 179.831 177.584 0.063 0.000 1.181 46 A CA 2.192 54.271 52.037 0.070 0.000 0.627 46 A CB -0.490 18.547 19.000 0.062 0.000 0.818 46 A HN 0.490 nan 8.150 nan 0.000 0.445 47 K N -0.392 119.977 120.400 -0.053 0.000 2.280 47 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 47 K C 1.810 178.146 176.600 -0.440 0.000 1.047 47 K CA 1.100 57.247 56.287 -0.233 0.000 0.942 47 K CB 0.031 32.452 32.500 -0.133 0.000 0.739 47 K HN 0.458 nan 8.250 nan 0.000 0.457 48 Q N -0.334 119.335 119.800 -0.218 0.000 2.403 48 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 48 Q C -0.451 175.528 176.000 -0.035 0.000 0.932 48 Q CA 0.353 56.064 55.803 -0.153 0.000 0.945 48 Q CB 0.320 29.023 28.738 -0.058 0.000 1.045 48 Q HN 0.349 nan 8.270 nan 0.000 0.511 49 H N -0.512 118.561 119.070 0.006 0.000 2.770 49 H HA -0.188 4.368 4.556 -0.000 0.000 0.309 49 H C 1.229 176.559 175.328 0.004 0.000 1.206 49 H CA 1.327 57.378 56.048 0.005 0.000 1.147 49 H CB -1.908 27.855 29.762 0.001 0.000 1.422 49 H HN 0.518 nan 8.280 nan 0.000 0.420 50 G N -1.169 107.702 108.800 0.120 0.000 2.234 50 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.235 50 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.235 50 G C 1.404 176.329 174.900 0.042 0.000 0.997 50 G CA 0.504 45.644 45.100 0.067 0.000 0.623 50 G HN 0.506 nan 8.290 nan 0.000 0.514 51 K N -0.401 120.019 120.400 0.034 0.000 2.211 51 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 51 K C 1.089 177.687 176.600 -0.003 0.000 1.047 51 K CA 1.591 57.883 56.287 0.008 0.000 0.935 51 K CB 0.166 32.663 32.500 -0.004 0.000 0.728 51 K HN 0.549 nan 8.250 nan 0.000 0.452 52 V N -0.541 119.375 119.914 0.003 0.000 3.130 52 V HA 0.488 4.608 4.120 -0.000 0.000 0.310 52 V C -1.657 174.452 176.094 0.024 0.000 1.158 52 V CA -0.892 61.407 62.300 -0.002 0.000 1.029 52 V CB 2.419 34.231 31.823 -0.019 0.000 1.057 52 V HN -0.266 nan 8.190 nan 0.000 0.436 53 V N 4.919 124.848 119.914 0.025 0.000 2.760 53 V HA 0.548 4.668 4.120 -0.000 0.000 0.309 53 V C -0.455 175.617 176.094 -0.036 0.000 1.077 53 V CA -0.504 61.837 62.300 0.069 0.000 0.910 53 V CB 1.902 33.815 31.823 0.150 0.000 1.008 53 V HN 0.930 nan 8.190 nan 0.000 0.424 54 M N 5.726 125.225 119.600 -0.168 0.000 2.036 54 M HA 0.724 5.204 4.480 -0.000 0.000 0.337 54 M C -0.243 175.580 176.300 -0.795 0.000 1.012 54 M CA -0.523 54.578 55.300 -0.332 0.000 0.962 54 M CB 1.039 33.501 32.600 -0.231 0.000 1.423 54 M HN 0.711 nan 8.290 nan 0.000 0.405 55 A N 5.572 127.968 122.820 -0.706 0.000 2.415 55 A HA 0.322 4.642 4.320 -0.000 0.000 0.309 55 A C -0.179 177.110 177.584 -0.493 0.000 1.356 55 A CA -0.462 51.102 52.037 -0.789 0.000 0.998 55 A CB 0.134 18.908 19.000 -0.376 0.000 1.145 55 A HN 0.817 nan 8.150 nan 0.000 0.545 56 K N 2.180 122.293 120.400 -0.479 0.000 2.349 56 K HA 0.356 4.676 4.320 -0.000 0.000 0.288 56 K C -1.024 175.486 176.600 -0.150 0.000 1.058 56 K CA 0.059 56.151 56.287 -0.325 0.000 0.953 56 K CB 0.841 33.145 32.500 -0.326 0.000 0.997 56 K HN 0.415 nan 8.250 nan 0.000 0.477 57 V N 4.424 124.293 119.914 -0.075 0.000 2.327 57 V HA 0.000 4.120 4.120 -0.000 0.000 0.272 57 V C -0.060 176.076 176.094 0.070 0.000 1.019 57 V CA -0.966 61.289 62.300 -0.076 0.000 0.814 57 V CB 1.098 32.694 31.823 -0.379 0.000 1.040 57 V HN 0.715 nan 8.190 nan 0.000 0.440 58 D N 4.566 124.991 120.400 0.043 0.000 2.383 58 D HA 0.001 4.641 4.640 -0.000 0.000 0.275 58 D C 1.512 177.809 176.300 -0.004 0.000 1.344 58 D CA 0.074 53.906 54.000 -0.280 0.000 0.984 58 D CB 0.837 41.517 40.800 -0.200 0.000 1.104 58 D HN 0.720 nan 8.370 nan 0.000 0.524 59 I N 0.674 121.239 120.570 -0.007 0.000 2.850 59 I HA -0.169 4.001 4.170 -0.000 0.000 0.266 59 I C 0.674 176.856 176.117 0.108 0.000 1.257 59 I CA 0.664 62.040 61.300 0.127 0.000 1.465 59 I CB 0.044 38.141 38.000 0.162 0.000 1.091 59 I HN 0.020 nan 8.210 nan 0.000 0.467 60 D N 1.809 122.247 120.400 0.063 0.000 2.162 60 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 60 D C 1.649 177.951 176.300 0.004 0.000 0.967 60 D CA 1.101 55.153 54.000 0.086 0.000 0.840 60 D CB -0.172 40.699 40.800 0.120 0.000 0.972 60 D HN 0.448 nan 8.370 nan 0.000 0.482 61 D N -0.379 119.992 120.400 -0.047 0.000 2.317 61 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 61 D C 0.376 176.366 176.300 -0.518 0.000 0.966 61 D CA 0.789 54.649 54.000 -0.232 0.000 0.876 61 D CB 0.216 40.904 40.800 -0.187 0.000 0.927 61 D HN 0.405 nan 8.370 nan 0.000 0.519 62 H N -0.483 118.603 119.070 0.027 0.000 2.823 62 H HA 0.174 4.730 4.556 -0.000 0.000 0.222 62 H C 0.598 175.957 175.328 0.051 0.000 1.414 62 H CA -0.042 56.025 56.048 0.031 0.000 1.289 62 H CB 0.329 30.104 29.762 0.023 0.000 1.970 62 H HN -0.138 nan 8.280 nan 0.000 0.517 63 T N 0.311 114.921 114.554 0.094 0.000 2.812 63 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 63 T C 1.872 176.617 174.700 0.074 0.000 1.042 63 T CA 1.424 63.576 62.100 0.086 0.000 1.140 63 T CB 0.030 68.928 68.868 0.051 0.000 0.870 63 T HN 0.640 nan 8.240 nan 0.000 0.445 64 D N 1.652 122.086 120.400 0.057 0.000 2.558 64 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 64 D C 1.735 178.061 176.300 0.043 0.000 1.047 64 D CA 1.376 55.402 54.000 0.044 0.000 0.880 64 D CB -0.522 40.309 40.800 0.053 0.000 0.926 64 D HN 0.263 nan 8.370 nan 0.000 0.465 65 L N 0.959 122.233 121.223 0.085 0.000 2.162 65 L HA 0.144 4.484 4.340 -0.000 0.000 0.205 65 L C 3.004 180.033 176.870 0.266 0.000 1.086 65 L CA 1.201 56.108 54.840 0.112 0.000 0.778 65 L CB -1.513 40.537 42.059 -0.016 0.000 0.928 65 L HN 0.157 nan 8.230 nan 0.000 0.446 66 A N 0.723 123.678 122.820 0.225 0.000 1.884 66 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 66 A C 2.209 179.766 177.584 -0.044 0.000 1.197 66 A CA 2.157 54.228 52.037 0.057 0.000 0.637 66 A CB -0.623 18.431 19.000 0.089 0.000 0.827 66 A HN 0.393 nan 8.150 nan 0.000 0.450 67 I N -1.256 119.310 120.570 -0.007 0.000 2.163 67 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 67 I C 2.547 178.621 176.117 -0.072 0.000 1.081 67 I CA 1.705 62.983 61.300 -0.037 0.000 1.353 67 I CB -0.964 37.021 38.000 -0.024 0.000 1.054 67 I HN 0.487 nan 8.210 nan 0.000 0.407 68 E N 0.874 121.020 120.200 -0.090 0.000 2.086 68 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 68 E C 2.018 178.412 176.600 -0.343 0.000 1.012 68 E CA 1.973 58.240 56.400 -0.221 0.000 0.812 68 E CB -0.090 29.435 29.700 -0.291 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 Y N -0.481 119.771 120.300 -0.080 0.000 2.500 69 Y HA 0.110 4.659 4.550 -0.000 0.000 0.270 69 Y C 0.094 175.899 175.900 -0.157 0.000 1.134 69 Y CA 0.792 58.841 58.100 -0.085 0.000 1.293 69 Y CB 0.699 39.140 38.460 -0.031 0.000 1.063 69 Y HN 0.022 nan 8.280 nan 0.000 0.534 70 E N -1.448 118.700 120.200 -0.087 0.000 2.529 70 E HA -0.137 4.213 4.350 -0.000 0.000 0.283 70 E C -0.712 175.808 176.600 -0.133 0.000 1.022 70 E CA 0.098 56.443 56.400 -0.092 0.000 0.834 70 E CB -1.989 27.681 29.700 -0.049 0.000 1.371 70 E HN -0.014 nan 8.360 nan 0.000 0.399 71 V N 1.663 121.427 119.914 -0.251 0.000 2.539 71 V HA -0.077 4.043 4.120 -0.000 0.000 0.300 71 V C 1.553 177.581 176.094 -0.110 0.000 1.019 71 V CA 1.560 63.708 62.300 -0.253 0.000 1.160 71 V CB 1.033 32.649 31.823 -0.346 0.000 0.901 71 V HN 0.581 nan 8.190 nan 0.000 0.481 72 S N 3.392 119.054 115.700 -0.064 0.000 2.497 72 S HA 0.587 5.057 4.470 -0.000 0.000 0.221 72 S C 0.484 175.094 174.600 0.017 0.000 1.037 72 S CA 0.301 58.489 58.200 -0.019 0.000 0.920 72 S CB 0.611 63.803 63.200 -0.013 0.000 0.800 72 S HN 1.107 nan 8.310 nan 0.000 0.505 73 A N 1.070 123.902 122.820 0.019 0.000 2.588 73 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 73 A C -1.112 176.506 177.584 0.057 0.000 1.136 73 A CA -0.509 51.572 52.037 0.073 0.000 0.681 73 A CB 1.131 20.175 19.000 0.074 0.000 1.282 73 A HN 0.911 nan 8.150 nan 0.000 0.421 74 V N -1.546 118.424 119.914 0.094 0.000 2.680 74 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 74 V C -2.894 173.208 176.094 0.013 0.000 1.052 74 V CA -2.236 60.075 62.300 0.020 0.000 0.908 74 V CB 1.529 33.297 31.823 -0.091 0.000 1.001 74 V HN 0.756 nan 8.190 nan 0.000 0.431 75 P HA 0.415 nan 4.420 nan 0.000 0.279 75 P C -0.434 176.844 177.300 -0.036 0.000 1.239 75 P CA 0.171 63.264 63.100 -0.012 0.000 0.789 75 P CB 1.117 32.808 31.700 -0.016 0.000 0.933 76 T N 1.694 116.231 114.554 -0.029 0.000 2.824 76 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 76 T C -0.399 174.229 174.700 -0.120 0.000 0.993 76 T CA -0.427 61.609 62.100 -0.108 0.000 0.967 76 T CB 1.165 69.986 68.868 -0.080 0.000 0.960 76 T HN 0.079 nan 8.240 nan 0.000 0.441 77 V N 4.823 124.454 119.914 -0.471 0.000 2.448 77 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 77 V C -0.521 175.435 176.094 -0.231 0.000 1.025 77 V CA -0.794 61.237 62.300 -0.448 0.000 0.859 77 V CB 1.539 32.818 31.823 -0.906 0.000 0.988 77 V HN 0.709 nan 8.190 nan 0.000 0.431 78 L N 4.223 125.455 121.223 0.015 0.000 2.322 78 L HA 0.762 5.102 4.340 -0.000 0.000 0.281 78 L C 0.363 177.318 176.870 0.141 0.000 1.014 78 L CA -0.664 54.239 54.840 0.105 0.000 0.815 78 L CB 1.859 44.000 42.059 0.136 0.000 1.247 78 L HN 0.702 nan 8.230 nan 0.000 0.421 79 A N 5.422 128.364 122.820 0.204 0.000 2.309 79 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 79 A C -0.306 177.302 177.584 0.040 0.000 1.206 79 A CA -0.233 51.861 52.037 0.096 0.000 0.850 79 A CB 0.376 19.375 19.000 -0.002 0.000 1.118 79 A HN 0.764 nan 8.150 nan 0.000 0.523 80 M N 2.458 122.060 119.600 0.003 0.000 2.395 80 M HA 0.429 4.909 4.480 -0.000 0.000 0.307 80 M C -0.419 175.872 176.300 -0.015 0.000 1.091 80 M CA -0.196 55.107 55.300 0.004 0.000 0.919 80 M CB 2.459 35.052 32.600 -0.012 0.000 1.662 80 M HN 0.701 nan 8.290 nan 0.000 0.440 81 K N 2.024 122.422 120.400 -0.003 0.000 2.443 81 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 81 K C -0.758 175.844 176.600 0.003 0.000 0.933 81 K CA -0.459 55.822 56.287 -0.010 0.000 0.792 81 K CB 1.181 33.672 32.500 -0.016 0.000 1.185 81 K HN 0.744 nan 8.250 nan 0.000 0.425 82 N N 2.081 120.780 118.700 -0.002 0.000 2.727 82 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 82 N C 0.439 175.963 175.510 0.022 0.000 1.048 82 N CA 1.549 54.603 53.050 0.006 0.000 0.714 82 N CB -1.072 37.419 38.487 0.007 0.000 0.959 82 N HN 1.036 nan 8.380 nan 0.000 0.544 83 G N -1.621 107.194 108.800 0.026 0.000 2.179 83 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 83 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 83 G C -0.304 174.659 174.900 0.104 0.000 0.977 83 G CA 0.399 45.536 45.100 0.062 0.000 0.641 83 G HN 0.682 nan 8.290 nan 0.000 0.533 84 D N -0.027 120.423 120.400 0.083 0.000 2.256 84 D HA 0.532 5.172 4.640 -0.000 0.000 0.246 84 D C 0.393 176.753 176.300 0.101 0.000 1.042 84 D CA -0.480 53.579 54.000 0.099 0.000 0.841 84 D CB 1.760 42.600 40.800 0.066 0.000 1.223 84 D HN 0.168 nan 8.370 nan 0.000 0.470 85 V N 4.632 124.628 119.914 0.136 0.000 2.415 85 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 85 V C 1.048 177.198 176.094 0.093 0.000 1.042 85 V CA -0.079 62.296 62.300 0.126 0.000 1.000 85 V CB 1.029 32.955 31.823 0.172 0.000 1.015 85 V HN 0.559 nan 8.190 nan 0.000 0.478 86 V N 2.631 122.590 119.914 0.074 0.000 3.643 86 V HA 0.339 4.459 4.120 -0.000 0.000 0.280 86 V C 0.217 176.353 176.094 0.070 0.000 1.351 86 V CA 0.347 62.680 62.300 0.056 0.000 1.073 86 V CB 0.103 31.941 31.823 0.024 0.000 0.863 86 V HN 0.890 nan 8.190 nan 0.000 0.436 87 D N -0.181 120.283 120.400 0.108 0.000 2.710 87 D HA 0.489 5.129 4.640 -0.000 0.000 0.276 87 D C -1.347 175.089 176.300 0.228 0.000 1.267 87 D CA -0.514 53.591 54.000 0.175 0.000 0.772 87 D CB 2.445 43.366 40.800 0.202 0.000 1.299 87 D HN 0.106 nan 8.370 nan 0.000 0.421 88 K N 1.040 121.605 120.400 0.275 0.000 2.569 88 K HA 0.523 4.843 4.320 -0.000 0.000 0.259 88 K C -1.825 174.906 176.600 0.218 0.000 0.932 88 K CA -0.738 55.656 56.287 0.179 0.000 0.833 88 K CB 1.013 33.575 32.500 0.102 0.000 1.340 88 K HN 0.312 nan 8.250 nan 0.000 0.429 89 F N 0.687 120.619 119.950 -0.029 0.000 2.603 89 F HA 0.790 5.316 4.527 -0.000 0.000 0.317 89 F C -1.679 174.085 175.800 -0.061 0.000 1.066 89 F CA -1.153 56.796 58.000 -0.084 0.000 0.941 89 F CB 1.665 40.543 39.000 -0.204 0.000 1.291 89 F HN 0.047 nan 8.300 nan 0.000 0.472 90 V N 2.878 122.883 119.914 0.152 0.000 2.407 90 V HA 0.815 4.935 4.120 -0.000 0.000 0.291 90 V C 0.346 176.532 176.094 0.154 0.000 1.018 90 V CA 0.209 62.547 62.300 0.063 0.000 0.842 90 V CB 0.534 32.380 31.823 0.039 0.000 0.996 90 V HN 1.530 nan 8.190 nan 0.000 0.426 91 G N 4.848 113.728 108.800 0.133 0.000 2.660 91 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.247 91 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.247 91 G C -0.576 174.436 174.900 0.186 0.000 1.328 91 G CA -0.291 44.883 45.100 0.123 0.000 0.884 91 G HN 0.919 nan 8.290 nan 0.000 0.531 92 I N 0.728 121.353 120.570 0.093 0.000 2.815 92 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 92 I C 0.234 176.334 176.117 -0.029 0.000 1.209 92 I CA 0.390 61.718 61.300 0.047 0.000 1.431 92 I CB 0.375 38.385 38.000 0.016 0.000 1.351 92 I HN 0.507 nan 8.210 nan 0.000 0.585 93 K N 5.415 125.756 120.400 -0.098 0.000 2.513 93 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 93 K C -1.155 175.356 176.600 -0.148 0.000 0.939 93 K CA -0.747 55.403 56.287 -0.228 0.000 0.793 93 K CB 1.507 33.663 32.500 -0.574 0.000 1.241 93 K HN 0.651 nan 8.250 nan 0.000 0.431 94 D N 0.252 120.580 120.400 -0.120 0.000 2.369 94 D HA -0.027 4.613 4.640 -0.000 0.000 0.241 94 D C 0.973 177.226 176.300 -0.078 0.000 1.271 94 D CA -0.189 53.764 54.000 -0.077 0.000 0.942 94 D CB 0.823 41.588 40.800 -0.058 0.000 1.129 94 D HN 0.580 nan 8.370 nan 0.000 0.476 95 E N -0.743 119.427 120.200 -0.051 0.000 2.077 95 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 95 E C 0.994 177.571 176.600 -0.039 0.000 0.989 95 E CA 1.210 57.586 56.400 -0.040 0.000 0.800 95 E CB 0.002 29.687 29.700 -0.026 0.000 0.746 95 E HN 0.421 nan 8.360 nan 0.000 0.452 96 D N 0.201 120.578 120.400 -0.038 0.000 2.182 96 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 96 D C 1.897 178.173 176.300 -0.040 0.000 0.986 96 D CA 0.934 54.914 54.000 -0.032 0.000 0.847 96 D CB -0.065 40.718 40.800 -0.029 0.000 0.942 96 D HN 0.247 nan 8.370 nan 0.000 0.467 97 Q N -0.476 119.281 119.800 -0.071 0.000 2.212 97 Q HA 0.067 4.407 4.340 -0.000 0.000 0.199 97 Q C 2.286 178.223 176.000 -0.106 0.000 0.950 97 Q CA 0.411 56.152 55.803 -0.103 0.000 0.863 97 Q CB 0.213 28.849 28.738 -0.170 0.000 0.944 97 Q HN 0.372 nan 8.270 nan 0.000 0.465 98 L N 0.469 121.628 121.223 -0.107 0.000 2.313 98 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 98 L C 2.363 179.272 176.870 0.065 0.000 1.119 98 L CA 0.634 55.455 54.840 -0.031 0.000 0.809 98 L CB -0.268 41.767 42.059 -0.040 0.000 0.933 98 L HN 0.266 nan 8.230 nan 0.000 0.449 99 E N 1.083 121.297 120.200 0.024 0.000 2.028 99 E HA -0.208 4.141 4.350 -0.000 0.000 0.190 99 E C 2.273 178.896 176.600 0.038 0.000 0.984 99 E CA 1.158 57.572 56.400 0.024 0.000 0.800 99 E CB 0.063 29.763 29.700 0.001 0.000 0.758 99 E HN 0.396 nan 8.360 nan 0.000 0.448 100 A N 0.801 123.642 122.820 0.036 0.000 1.940 100 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 100 A C 2.007 179.645 177.584 0.090 0.000 1.176 100 A CA 1.468 53.532 52.037 0.043 0.000 0.631 100 A CB -0.937 18.081 19.000 0.031 0.000 0.814 100 A HN 0.516 nan 8.150 nan 0.000 0.446 101 F N 0.388 120.314 119.950 -0.040 0.000 2.102 101 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 101 F C 1.863 177.672 175.800 0.015 0.000 1.105 101 F CA 1.744 59.738 58.000 -0.010 0.000 1.239 101 F CB -0.234 38.757 39.000 -0.014 0.000 0.991 101 F HN 0.134 nan 8.300 nan 0.000 0.474 102 L N -0.154 121.101 121.223 0.054 0.000 2.156 102 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 102 L C 2.413 179.231 176.870 -0.087 0.000 1.095 102 L CA 0.976 55.777 54.840 -0.066 0.000 0.770 102 L CB -0.572 41.506 42.059 0.032 0.000 0.914 102 L HN 0.019 nan 8.230 nan 0.000 0.439 103 K N 0.242 120.613 120.400 -0.048 0.000 2.167 103 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 103 K C 2.036 178.596 176.600 -0.066 0.000 1.052 103 K CA 0.750 57.008 56.287 -0.048 0.000 0.956 103 K CB 0.124 32.609 32.500 -0.026 0.000 0.735 103 K HN 0.278 nan 8.250 nan 0.000 0.451 104 K N 0.747 121.098 120.400 -0.082 0.000 2.097 104 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 104 K C 2.098 178.611 176.600 -0.144 0.000 1.049 104 K CA 0.853 57.084 56.287 -0.093 0.000 0.933 104 K CB -0.098 32.355 32.500 -0.079 0.000 0.717 104 K HN -0.009 nan 8.250 nan 0.000 0.442 105 L N 1.128 122.209 121.223 -0.236 0.000 2.044 105 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 105 L C 1.887 178.674 176.870 -0.137 0.000 1.075 105 L CA 1.439 56.136 54.840 -0.240 0.000 0.747 105 L CB -0.114 41.719 42.059 -0.376 0.000 0.903 105 L HN 0.076 nan 8.230 nan 0.000 0.435 106 I N -0.552 119.950 120.570 -0.113 0.000 2.233 106 I HA 0.155 4.324 4.170 -0.000 0.000 0.243 106 I C 1.291 177.376 176.117 -0.054 0.000 1.093 106 I CA 0.740 61.998 61.300 -0.070 0.000 1.380 106 I CB -0.653 37.313 38.000 -0.057 0.000 1.067 106 I HN 0.463 nan 8.210 nan 0.000 0.413 107 G N 0.000 108.768 108.800 -0.054 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925