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 1e7n_1_B DATA FIRST_RESID -2 DATA SEQUENCE LNXPKIIIFE QENFQGHSHE LSGPCPNLKE GMEKAGSVLV QAGPWVGYEQ DATA SEQUENCE ANCKGEQFVF EKGEYPRWDS WTSRTDSLSS LRPIKVD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.867 176.870 -0.005 0.000 1.165 -2 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 -2 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 K N 2.725 123.429 120.400 0.506 0.000 2.507 2 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 2 K C -1.585 175.090 176.600 0.124 0.000 0.943 2 K CA -0.757 55.720 56.287 0.317 0.000 0.794 2 K CB 1.652 34.242 32.500 0.150 0.000 1.188 2 K HN 0.415 nan 8.250 nan 0.000 0.428 3 I N 5.932 126.359 120.570 -0.237 0.000 2.686 3 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 3 I C -1.339 174.515 176.117 -0.437 0.000 1.114 3 I CA -1.095 59.831 61.300 -0.625 0.000 1.038 3 I CB 1.990 38.933 38.000 -1.761 0.000 1.238 3 I HN 0.708 nan 8.210 nan 0.000 0.420 4 I N 7.263 127.637 120.570 -0.327 0.000 2.499 4 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 4 I C -0.934 175.031 176.117 -0.254 0.000 1.048 4 I CA -0.655 60.478 61.300 -0.279 0.000 1.062 4 I CB 2.260 40.137 38.000 -0.205 0.000 1.238 4 I HN 0.280 nan 8.210 nan 0.000 0.426 5 I N 6.181 126.571 120.570 -0.300 0.000 2.354 5 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 5 I C -0.587 175.426 176.117 -0.173 0.000 0.989 5 I CA -0.023 61.170 61.300 -0.178 0.000 1.188 5 I CB 0.770 38.658 38.000 -0.186 0.000 1.342 5 I HN 0.219 nan 8.210 nan 0.000 0.457 6 F N 4.025 124.026 119.950 0.085 0.000 2.422 6 F HA 0.370 4.897 4.527 -0.000 0.000 0.333 6 F C 1.590 177.460 175.800 0.116 0.000 1.095 6 F CA -0.439 57.632 58.000 0.118 0.000 1.038 6 F CB 1.202 40.294 39.000 0.153 0.000 1.156 6 F HN 0.525 nan 8.300 nan 0.000 0.483 7 E N 0.541 120.907 120.200 0.276 0.000 2.208 7 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 7 E C 0.115 176.809 176.600 0.156 0.000 0.988 7 E CA 0.783 57.298 56.400 0.192 0.000 0.828 7 E CB 0.129 29.927 29.700 0.163 0.000 0.763 7 E HN 0.538 nan 8.360 nan 0.000 0.478 8 Q N 0.361 120.257 119.800 0.161 0.000 2.359 8 Q HA 0.145 4.485 4.340 -0.000 0.000 0.275 8 Q C -0.604 175.435 176.000 0.065 0.000 1.082 8 Q CA -0.538 55.323 55.803 0.096 0.000 0.849 8 Q CB 1.398 30.168 28.738 0.053 0.000 1.377 8 Q HN 0.104 nan 8.270 nan 0.000 0.452 9 E N 0.651 120.860 120.200 0.014 0.000 2.392 9 E HA 0.094 4.444 4.350 -0.000 0.000 0.256 9 E C -0.549 175.920 176.600 -0.220 0.000 1.145 9 E CA -0.412 55.938 56.400 -0.083 0.000 0.929 9 E CB 0.262 29.931 29.700 -0.052 0.000 0.998 9 E HN 0.498 nan 8.360 nan 0.000 0.442 10 N N 0.399 118.824 118.700 -0.458 0.000 2.747 10 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 10 N C -0.823 174.402 175.510 -0.476 0.000 1.107 10 N CA 1.248 53.980 53.050 -0.530 0.000 0.707 10 N CB -1.579 36.791 38.487 -0.196 0.000 1.054 10 N HN 0.667 nan 8.380 nan 0.000 0.555 11 F N -2.294 117.501 119.950 -0.260 0.000 3.074 11 F HA -0.284 4.243 4.527 -0.000 0.000 0.287 11 F C 0.716 176.209 175.800 -0.511 0.000 0.932 11 F CA 0.685 58.220 58.000 -0.775 0.000 0.995 11 F CB -1.827 36.586 39.000 -0.978 0.000 0.966 11 F HN 0.136 nan 8.300 nan 0.000 0.721 12 Q N 0.401 120.172 119.800 -0.049 0.000 2.248 12 Q HA 0.785 5.125 4.340 -0.000 0.000 0.263 12 Q C 0.885 176.996 176.000 0.184 0.000 1.007 12 Q CA 0.047 55.888 55.803 0.063 0.000 0.877 12 Q CB 1.983 30.731 28.738 0.017 0.000 1.315 12 Q HN 0.647 nan 8.270 nan 0.000 0.454 13 G N 0.735 109.624 108.800 0.147 0.000 2.725 13 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 13 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 13 G C -0.817 174.204 174.900 0.202 0.000 1.357 13 G CA -0.702 44.449 45.100 0.086 0.000 0.866 13 G HN 0.657 nan 8.290 nan 0.000 0.548 14 H N 0.181 119.294 119.070 0.072 0.000 2.897 14 H HA 0.483 5.039 4.556 -0.000 0.000 0.347 14 H C 1.243 176.430 175.328 -0.234 0.000 1.068 14 H CA 0.536 56.543 56.048 -0.070 0.000 1.426 14 H CB 0.805 30.526 29.762 -0.068 0.000 1.410 14 H HN 0.984 nan 8.280 nan 0.000 0.597 15 S N 3.056 118.521 115.700 -0.393 0.000 2.621 15 S HA 0.513 4.982 4.470 -0.000 0.000 0.302 15 S C -0.632 173.390 174.600 -0.964 0.000 1.093 15 S CA -0.926 56.829 58.200 -0.742 0.000 1.017 15 S CB 2.145 64.796 63.200 -0.915 0.000 1.077 15 S HN 0.692 nan 8.310 nan 0.000 0.517 16 H N 0.479 119.341 119.070 -0.347 0.000 3.108 16 H HA 0.417 4.973 4.556 -0.001 0.000 0.329 16 H C -1.059 174.111 175.328 -0.264 0.000 0.978 16 H CA -0.340 55.566 56.048 -0.238 0.000 1.413 16 H CB 1.402 31.055 29.762 -0.181 0.000 1.670 16 H HN 0.860 nan 8.280 nan 0.000 0.512 17 E N 4.113 124.232 120.200 -0.134 0.000 2.231 17 E HA 0.543 4.893 4.350 -0.000 0.000 0.277 17 E C -0.927 175.614 176.600 -0.098 0.000 0.999 17 E CA -0.591 55.722 56.400 -0.144 0.000 0.827 17 E CB 1.119 30.749 29.700 -0.116 0.000 1.101 17 E HN 0.442 nan 8.360 nan 0.000 0.393 18 L N 2.406 123.550 121.223 -0.132 0.000 2.371 18 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 18 L C 0.184 177.139 176.870 0.141 0.000 1.006 18 L CA -0.636 54.185 54.840 -0.032 0.000 0.818 18 L CB 2.163 44.151 42.059 -0.119 0.000 1.354 18 L HN 0.682 nan 8.230 nan 0.000 0.415 19 S N -1.329 114.543 115.700 0.288 0.000 2.960 19 S HA 0.554 5.024 4.470 -0.000 0.000 0.256 19 S C 0.002 174.770 174.600 0.279 0.000 1.017 19 S CA 0.053 58.454 58.200 0.336 0.000 1.144 19 S CB 0.948 64.242 63.200 0.157 0.000 1.109 19 S HN 0.922 nan 8.310 nan 0.000 0.638 20 G N 1.102 110.111 108.800 0.349 0.000 2.550 20 G HA2 0.627 4.587 3.960 -0.000 0.000 0.293 20 G HA3 0.627 4.587 3.960 -0.000 0.000 0.293 20 G C -3.560 171.474 174.900 0.223 0.000 1.402 20 G CA -1.198 43.986 45.100 0.139 0.000 0.784 20 G HN 0.047 nan 8.290 nan 0.000 0.482 21 P HA 0.339 nan 4.420 nan 0.000 0.267 21 P C -0.474 176.896 177.300 0.118 0.000 1.200 21 P CA -0.079 63.096 63.100 0.126 0.000 0.772 21 P CB 0.927 32.654 31.700 0.045 0.000 0.855 22 C N 6.125 125.495 119.300 0.117 0.000 2.571 22 C HA 0.373 4.833 4.460 -0.000 0.000 0.343 22 C C -1.543 173.470 174.990 0.039 0.000 1.082 22 C CA -2.006 57.050 59.018 0.062 0.000 1.339 22 C CB 0.795 28.564 27.740 0.047 0.000 1.893 22 C HN 0.541 nan 8.230 nan 0.000 0.445 23 P HA -0.013 nan 4.420 nan 0.000 0.223 23 P C -0.077 177.217 177.300 -0.011 0.000 1.151 23 P CA 1.167 64.258 63.100 -0.014 0.000 0.787 23 P CB 0.221 31.907 31.700 -0.024 0.000 0.788 24 N N -0.114 118.580 118.700 -0.009 0.000 2.664 24 N HA 0.101 4.841 4.740 -0.000 0.000 0.268 24 N C 0.615 176.105 175.510 -0.033 0.000 1.222 24 N CA -0.331 52.709 53.050 -0.015 0.000 0.805 24 N CB 0.696 39.172 38.487 -0.018 0.000 1.399 24 N HN -0.318 nan 8.380 nan 0.000 0.547 25 L N 2.724 123.921 121.223 -0.043 0.000 2.263 25 L HA -0.069 4.271 4.340 -0.000 0.000 0.216 25 L C 2.254 179.049 176.870 -0.124 0.000 1.111 25 L CA 1.415 56.200 54.840 -0.091 0.000 0.773 25 L CB -0.361 41.634 42.059 -0.106 0.000 0.906 25 L HN 0.568 nan 8.230 nan 0.000 0.439 26 K N -0.097 120.252 120.400 -0.085 0.000 2.280 26 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 26 K C 0.797 177.347 176.600 -0.083 0.000 1.047 26 K CA 0.681 56.917 56.287 -0.085 0.000 0.942 26 K CB 0.115 32.586 32.500 -0.048 0.000 0.739 26 K HN 0.203 nan 8.250 nan 0.000 0.457 27 E N 0.165 120.324 120.200 -0.067 0.000 2.780 27 E HA -0.047 4.303 4.350 -0.000 0.000 0.234 27 E C 0.584 177.149 176.600 -0.058 0.000 1.425 27 E CA 0.352 56.723 56.400 -0.050 0.000 1.481 27 E CB 0.236 29.916 29.700 -0.033 0.000 1.357 27 E HN 0.509 nan 8.360 nan 0.000 0.431 28 G N 0.006 108.713 108.800 -0.155 0.000 3.738 28 G HA2 0.015 3.975 3.960 -0.000 0.000 0.241 28 G HA3 0.015 3.975 3.960 -0.000 0.000 0.241 28 G C 0.476 175.271 174.900 -0.175 0.000 1.068 28 G CA -0.406 44.647 45.100 -0.078 0.000 0.899 28 G HN 0.232 nan 8.290 nan 0.000 0.519 29 M N 1.782 121.060 119.600 -0.538 0.000 2.327 29 M HA 0.150 4.629 4.480 -0.000 0.000 0.353 29 M C 1.034 177.246 176.300 -0.146 0.000 1.539 29 M CA 0.251 55.256 55.300 -0.491 0.000 1.039 29 M CB 0.831 33.092 32.600 -0.565 0.000 1.967 29 M HN -0.026 nan 8.290 nan 0.000 0.459 30 E N 4.487 124.671 120.200 -0.025 0.000 2.112 30 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 30 E C -0.154 176.446 176.600 0.000 0.000 0.979 30 E CA 1.135 57.537 56.400 0.002 0.000 0.814 30 E CB 0.168 29.889 29.700 0.035 0.000 0.762 30 E HN 0.763 nan 8.360 nan 0.000 0.460 31 K N -1.785 118.625 120.400 0.016 0.000 2.625 31 K HA 0.610 4.930 4.320 -0.000 0.000 0.284 31 K C -1.471 175.166 176.600 0.061 0.000 0.984 31 K CA -0.711 55.595 56.287 0.032 0.000 0.865 31 K CB 1.371 33.896 32.500 0.042 0.000 1.468 31 K HN -0.097 nan 8.250 nan 0.000 0.407 32 A N 0.858 123.729 122.820 0.086 0.000 2.269 32 A HA 0.558 4.878 4.320 -0.000 0.000 0.302 32 A C 0.714 178.475 177.584 0.296 0.000 1.266 32 A CA 0.155 52.263 52.037 0.118 0.000 0.894 32 A CB 0.386 19.387 19.000 0.003 0.000 1.147 32 A HN 0.902 nan 8.150 nan 0.000 0.537 33 G N 1.151 110.115 108.800 0.273 0.000 2.651 33 G HA2 0.387 4.347 3.960 -0.000 0.000 0.207 33 G HA3 0.387 4.347 3.960 -0.000 0.000 0.207 33 G C 0.459 175.563 174.900 0.340 0.000 1.131 33 G CA 0.894 46.165 45.100 0.285 0.000 0.816 33 G HN 1.496 nan 8.290 nan 0.000 0.534 34 S N -1.501 114.399 115.700 0.333 0.000 2.567 34 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 34 S C -1.655 173.160 174.600 0.358 0.000 1.152 34 S CA -0.706 57.679 58.200 0.308 0.000 0.835 34 S CB 2.322 65.388 63.200 -0.224 0.000 1.115 34 S HN 0.365 nan 8.310 nan 0.000 0.459 35 V N 1.612 121.786 119.914 0.432 0.000 2.709 35 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 35 V C -1.298 175.128 176.094 0.554 0.000 1.062 35 V CA -0.656 61.823 62.300 0.298 0.000 0.901 35 V CB 1.639 33.316 31.823 -0.243 0.000 1.003 35 V HN 0.913 nan 8.190 nan 0.000 0.425 36 L N 5.585 127.034 121.223 0.376 0.000 2.325 36 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 36 L C -0.638 176.294 176.870 0.104 0.000 1.004 36 L CA -0.115 54.887 54.840 0.269 0.000 0.823 36 L CB 1.791 43.979 42.059 0.215 0.000 1.236 36 L HN 0.455 nan 8.230 nan 0.000 0.415 37 V N 6.351 126.362 119.914 0.162 0.000 2.311 37 V HA 0.321 4.440 4.120 -0.000 0.000 0.275 37 V C 0.633 176.804 176.094 0.128 0.000 1.022 37 V CA -0.536 61.830 62.300 0.111 0.000 0.830 37 V CB 1.007 32.978 31.823 0.247 0.000 1.012 37 V HN 0.815 nan 8.190 nan 0.000 0.452 38 Q N 3.477 123.333 119.800 0.094 0.000 2.123 38 Q HA 0.247 4.587 4.340 -0.000 0.000 0.196 38 Q C 0.800 176.882 176.000 0.137 0.000 0.958 38 Q CA 1.096 56.956 55.803 0.095 0.000 0.841 38 Q CB 0.435 29.215 28.738 0.069 0.000 0.915 38 Q HN 0.791 nan 8.270 nan 0.000 0.455 39 A N -0.062 122.883 122.820 0.209 0.000 2.429 39 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 39 A C -0.306 177.508 177.584 0.384 0.000 1.043 39 A CA 0.028 52.202 52.037 0.228 0.000 0.722 39 A CB 1.624 20.728 19.000 0.173 0.000 1.243 39 A HN 0.211 nan 8.150 nan 0.000 0.415 40 G N 1.306 110.283 108.800 0.296 0.000 3.107 40 G HA2 0.850 4.810 3.960 -0.000 0.000 0.233 40 G HA3 0.850 4.810 3.960 -0.000 0.000 0.233 40 G C -2.807 172.150 174.900 0.095 0.000 1.168 40 G CA -0.804 44.481 45.100 0.310 0.000 0.801 40 G HN 0.667 nan 8.290 nan 0.000 0.605 41 P HA 0.507 nan 4.420 nan 0.000 0.278 41 P C -1.650 175.725 177.300 0.125 0.000 1.258 41 P CA -0.315 62.904 63.100 0.199 0.000 0.811 41 P CB 1.599 33.385 31.700 0.144 0.000 1.063 42 W N -0.470 120.904 121.300 0.124 0.000 2.902 42 W HA 0.548 5.208 4.660 0.001 0.000 0.346 42 W C -0.874 175.735 176.519 0.151 0.000 1.139 42 W CA -0.613 56.804 57.345 0.120 0.000 1.139 42 W CB 1.510 31.024 29.460 0.090 0.000 1.439 42 W HN 0.089 nan 8.180 nan 0.000 0.558 43 V N 2.138 122.277 119.914 0.376 0.000 2.531 43 V HA 0.895 5.015 4.120 -0.000 0.000 0.301 43 V C -0.232 175.974 176.094 0.186 0.000 1.034 43 V CA -0.440 61.967 62.300 0.178 0.000 0.865 43 V CB 0.912 32.734 31.823 -0.001 0.000 0.995 43 V HN 0.637 nan 8.190 nan 0.000 0.424 44 G N 5.024 113.947 108.800 0.205 0.000 2.434 44 G HA2 0.671 4.630 3.960 -0.000 0.000 0.330 44 G HA3 0.671 4.630 3.960 -0.000 0.000 0.330 44 G C -1.846 173.077 174.900 0.039 0.000 1.155 44 G CA -0.471 44.793 45.100 0.274 0.000 0.917 44 G HN 0.672 nan 8.290 nan 0.000 0.493 45 Y N -0.983 119.496 120.300 0.298 0.000 2.477 45 Y HA 0.314 4.864 4.550 -0.001 0.000 0.347 45 Y C 1.285 177.372 175.900 0.313 0.000 0.981 45 Y CA -0.930 57.308 58.100 0.231 0.000 1.033 45 Y CB 2.498 41.025 38.460 0.111 0.000 1.245 45 Y HN 0.745 nan 8.280 nan 0.000 0.455 46 E N 1.288 121.780 120.200 0.486 0.000 2.118 46 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 46 E C -0.386 176.368 176.600 0.256 0.000 0.992 46 E CA 1.280 57.937 56.400 0.429 0.000 0.804 46 E CB 0.324 30.235 29.700 0.353 0.000 0.741 46 E HN 0.749 nan 8.360 nan 0.000 0.458 47 Q N -0.410 119.519 119.800 0.215 0.000 2.306 47 Q HA 0.590 4.930 4.340 -0.000 0.000 0.269 47 Q C -0.849 175.208 176.000 0.096 0.000 1.053 47 Q CA -0.708 55.170 55.803 0.126 0.000 0.879 47 Q CB 1.812 30.602 28.738 0.087 0.000 1.344 47 Q HN 0.214 nan 8.270 nan 0.000 0.464 48 A N 0.967 123.814 122.820 0.045 0.000 2.425 48 A HA 0.127 4.447 4.320 -0.000 0.000 0.242 48 A C -0.006 177.558 177.584 -0.034 0.000 1.077 48 A CA 0.194 52.238 52.037 0.011 0.000 0.781 48 A CB -0.290 18.711 19.000 0.002 0.000 1.020 48 A HN 1.003 nan 8.150 nan 0.000 0.494 49 N N -1.032 117.628 118.700 -0.067 0.000 2.754 49 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 49 N C -0.151 175.213 175.510 -0.245 0.000 1.093 49 N CA 0.258 53.237 53.050 -0.119 0.000 0.699 49 N CB -1.945 36.495 38.487 -0.079 0.000 1.016 49 N HN 0.994 nan 8.380 nan 0.000 0.552 50 C N -0.733 118.306 119.300 -0.434 0.000 4.300 50 C HA -0.184 4.276 4.460 -0.000 0.000 0.304 50 C C 0.533 175.185 174.990 -0.564 0.000 1.367 50 C CA 0.833 59.174 59.018 -1.128 0.000 2.032 50 C CB -2.059 25.008 27.740 -1.122 0.000 1.285 50 C HN 0.391 nan 8.230 nan 0.000 0.737 51 K N 0.124 120.439 120.400 -0.141 0.000 2.340 51 K HA 0.715 5.034 4.320 -0.000 0.000 0.244 51 K C 0.629 177.322 176.600 0.154 0.000 0.973 51 K CA 0.208 56.512 56.287 0.028 0.000 0.828 51 K CB 1.895 34.395 32.500 0.001 0.000 1.226 51 K HN 0.900 nan 8.250 nan 0.000 0.437 52 G N 1.092 109.963 108.800 0.119 0.000 2.632 52 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.224 52 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.224 52 G C -0.651 174.288 174.900 0.065 0.000 1.341 52 G CA -0.398 44.763 45.100 0.101 0.000 0.880 52 G HN 0.732 nan 8.290 nan 0.000 0.566 53 E N 0.297 120.487 120.200 -0.016 0.000 2.442 53 E HA 0.278 4.627 4.350 -0.000 0.000 0.262 53 E C 0.576 176.818 176.600 -0.598 0.000 1.004 53 E CA 0.439 56.681 56.400 -0.262 0.000 0.928 53 E CB 0.151 29.703 29.700 -0.245 0.000 0.937 53 E HN 0.452 nan 8.360 nan 0.000 0.446 54 Q N 2.403 121.773 119.800 -0.716 0.000 2.226 54 Q HA 0.465 4.805 4.340 -0.000 0.000 0.256 54 Q C -1.221 174.173 176.000 -1.010 0.000 0.962 54 Q CA -0.573 54.753 55.803 -0.796 0.000 0.887 54 Q CB 1.358 29.808 28.738 -0.480 0.000 1.282 54 Q HN 0.372 nan 8.270 nan 0.000 0.449 55 F N -0.083 119.754 119.950 -0.188 0.000 2.573 55 F HA 0.335 4.862 4.527 -0.001 0.000 0.316 55 F C -0.555 175.055 175.800 -0.315 0.000 1.148 55 F CA -1.013 56.875 58.000 -0.188 0.000 0.940 55 F CB 1.280 40.207 39.000 -0.122 0.000 1.214 55 F HN 0.156 nan 8.300 nan 0.000 0.448 56 V N 3.763 123.583 119.914 -0.157 0.000 2.432 56 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 56 V C -0.664 175.212 176.094 -0.363 0.000 1.043 56 V CA -0.423 61.795 62.300 -0.138 0.000 0.925 56 V CB 0.810 32.619 31.823 -0.024 0.000 0.985 56 V HN 0.496 nan 8.190 nan 0.000 0.466 57 F N 3.410 123.375 119.950 0.025 0.000 2.347 57 F HA 0.497 5.024 4.527 -0.001 0.000 0.366 57 F C 0.568 176.478 175.800 0.183 0.000 1.107 57 F CA -0.490 57.466 58.000 -0.073 0.000 1.058 57 F CB 1.182 40.045 39.000 -0.229 0.000 1.236 57 F HN 0.483 nan 8.300 nan 0.000 0.456 58 E N 1.594 122.055 120.200 0.436 0.000 2.227 58 E HA 0.264 4.613 4.350 -0.000 0.000 0.268 58 E C -0.559 176.284 176.600 0.405 0.000 0.990 58 E CA -1.344 55.276 56.400 0.367 0.000 0.856 58 E CB 1.319 31.181 29.700 0.270 0.000 1.159 58 E HN 0.355 nan 8.360 nan 0.000 0.401 59 K N 1.016 121.587 120.400 0.285 0.000 2.473 59 K HA 0.132 4.452 4.320 -0.000 0.000 0.277 59 K C -0.057 176.666 176.600 0.205 0.000 1.052 59 K CA 0.941 57.368 56.287 0.233 0.000 1.114 59 K CB -0.268 32.328 32.500 0.160 0.000 0.869 59 K HN 0.685 nan 8.250 nan 0.000 0.481 60 G N 3.108 112.031 108.800 0.205 0.000 2.320 60 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.274 60 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.274 60 G C -1.688 173.305 174.900 0.155 0.000 1.324 60 G CA -0.894 44.274 45.100 0.113 0.000 0.957 60 G HN 0.573 nan 8.290 nan 0.000 0.481 61 E N -0.744 119.474 120.200 0.030 0.000 2.207 61 E HA 0.614 4.964 4.350 -0.000 0.000 0.270 61 E C -1.722 174.884 176.600 0.011 0.000 0.927 61 E CA -0.689 55.825 56.400 0.190 0.000 0.799 61 E CB 2.378 32.206 29.700 0.213 0.000 1.172 61 E HN 0.399 nan 8.360 nan 0.000 0.404 62 Y N 1.250 121.826 120.300 0.460 0.000 2.609 62 Y HA 0.194 4.744 4.550 -0.001 0.000 0.350 62 Y C -1.858 174.180 175.900 0.230 0.000 1.050 62 Y CA -1.995 56.335 58.100 0.384 0.000 1.290 62 Y CB 1.350 40.166 38.460 0.594 0.000 1.094 62 Y HN 0.452 nan 8.280 nan 0.000 0.583 63 P HA -0.076 nan 4.420 nan 0.000 0.233 63 P C 0.153 177.310 177.300 -0.238 0.000 1.167 63 P CA 0.944 63.790 63.100 -0.424 0.000 0.770 63 P CB 1.075 32.584 31.700 -0.317 0.000 0.837 64 R N -0.592 119.850 120.500 -0.097 0.000 2.643 64 R HA 0.124 4.464 4.340 -0.000 0.000 0.269 64 R C 1.240 177.242 176.300 -0.497 0.000 1.037 64 R CA -0.808 55.165 56.100 -0.212 0.000 0.894 64 R CB 0.549 30.652 30.300 -0.328 0.000 1.238 64 R HN -0.107 nan 8.270 nan 0.000 0.459 65 W N 3.662 124.500 121.300 -0.769 0.000 2.290 65 W HA -0.234 4.426 4.660 -0.001 0.000 0.318 65 W C 0.544 176.267 176.519 -1.327 0.000 1.248 65 W CA 2.062 58.341 57.345 -1.777 0.000 1.263 65 W CB -0.816 28.061 29.460 -0.972 0.000 1.147 65 W HN 0.627 nan 8.180 nan 0.000 0.494 66 D N 0.544 119.880 120.400 -1.773 0.000 2.371 66 D HA -0.070 4.570 4.640 -0.000 0.000 0.234 66 D C 1.492 177.395 176.300 -0.663 0.000 1.049 66 D CA 0.870 54.054 54.000 -1.361 0.000 0.907 66 D CB -0.408 39.420 40.800 -1.620 0.000 0.891 66 D HN 0.127 nan 8.370 nan 0.000 0.531 67 S N -0.385 115.020 115.700 -0.493 0.000 2.470 67 S HA 0.070 4.539 4.470 -0.000 0.000 0.222 67 S C 0.940 175.664 174.600 0.206 0.000 1.024 67 S CA 0.209 58.353 58.200 -0.093 0.000 0.931 67 S CB -0.220 63.022 63.200 0.068 0.000 0.791 67 S HN 0.723 nan 8.310 nan 0.000 0.513 68 W N 1.133 122.502 121.300 0.114 0.000 3.127 68 W HA 0.553 5.213 4.660 0.000 0.000 0.344 68 W C 0.367 176.866 176.519 -0.033 0.000 1.151 68 W CA -0.039 57.287 57.345 -0.032 0.000 1.765 68 W CB -0.427 28.831 29.460 -0.337 0.000 1.085 68 W HN -0.034 nan 8.180 nan 0.000 0.596 69 T N -0.412 114.095 114.554 -0.079 0.000 2.778 69 T HA 0.473 4.822 4.350 -0.000 0.000 0.293 69 T C 0.949 175.678 174.700 0.049 0.000 1.144 69 T CA 0.970 63.156 62.100 0.142 0.000 1.010 69 T CB 0.914 69.929 68.868 0.245 0.000 1.325 69 T HN 0.631 nan 8.240 nan 0.000 0.515 70 S N 1.625 117.413 115.700 0.147 0.000 4.159 70 S HA -0.333 4.136 4.470 -0.000 0.000 0.536 70 S C 1.054 175.736 174.600 0.137 0.000 1.861 70 S CA 2.262 60.539 58.200 0.129 0.000 4.246 70 S CB -1.406 61.880 63.200 0.143 0.000 0.268 70 S HN 1.158 nan 8.310 nan 0.000 0.454 71 R N -0.580 120.010 120.500 0.151 0.000 2.493 71 R HA 0.174 4.514 4.340 -0.000 0.000 0.029 71 R C -0.175 176.133 176.300 0.015 0.000 0.821 71 R CA 0.702 56.856 56.100 0.091 0.000 3.327 71 R CB -0.426 29.951 30.300 0.128 0.000 0.852 71 R HN 0.925 nan 8.270 nan 0.000 0.559 72 T N 0.062 114.638 114.554 0.036 0.000 2.802 72 T HA 0.189 4.539 4.350 -0.000 0.000 0.311 72 T C -1.544 173.081 174.700 -0.126 0.000 1.405 72 T CA -0.295 61.748 62.100 -0.095 0.000 1.016 72 T CB 1.816 70.700 68.868 0.026 0.000 1.352 72 T HN 0.287 nan 8.240 nan 0.000 0.498 73 D N 0.939 121.176 120.400 -0.272 0.000 2.368 73 D HA 0.206 4.846 4.640 -0.000 0.000 0.218 73 D C 0.536 176.916 176.300 0.132 0.000 1.112 73 D CA -0.207 53.719 54.000 -0.124 0.000 0.834 73 D CB 0.123 40.661 40.800 -0.436 0.000 0.953 73 D HN 0.279 nan 8.370 nan 0.000 0.505 74 S N 0.313 116.072 115.700 0.097 0.000 2.531 74 S HA 0.370 4.840 4.470 -0.000 0.000 0.279 74 S C -0.578 174.137 174.600 0.191 0.000 1.305 74 S CA -0.592 57.686 58.200 0.130 0.000 1.058 74 S CB 0.181 63.450 63.200 0.116 0.000 0.899 74 S HN 0.312 nan 8.310 nan 0.000 0.493 75 L N 5.083 126.383 121.223 0.128 0.000 2.504 75 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 75 L C 0.167 177.070 176.870 0.055 0.000 0.975 75 L CA 0.378 55.269 54.840 0.085 0.000 0.864 75 L CB 1.527 43.522 42.059 -0.107 0.000 1.212 75 L HN 0.674 nan 8.230 nan 0.000 0.416 76 S N 0.639 116.406 115.700 0.111 0.000 2.526 76 S HA 0.308 4.777 4.470 -0.000 0.000 0.220 76 S C 0.118 174.756 174.600 0.065 0.000 1.017 76 S CA 0.331 58.572 58.200 0.067 0.000 0.930 76 S CB 0.309 63.553 63.200 0.074 0.000 0.856 76 S HN 0.719 nan 8.310 nan 0.000 0.497 77 S N 0.528 116.308 115.700 0.133 0.000 2.537 77 S HA 0.794 5.264 4.470 -0.000 0.000 0.270 77 S C -1.322 173.432 174.600 0.256 0.000 1.142 77 S CA -0.851 57.431 58.200 0.137 0.000 0.870 77 S CB 1.615 64.861 63.200 0.076 0.000 1.112 77 S HN 0.158 nan 8.310 nan 0.000 0.466 78 L N 1.489 122.843 121.223 0.219 0.000 2.434 78 L HA 0.804 5.144 4.340 -0.000 0.000 0.260 78 L C -0.788 176.319 176.870 0.395 0.000 0.983 78 L CA -0.770 54.257 54.840 0.312 0.000 0.820 78 L CB 2.500 44.633 42.059 0.124 0.000 1.361 78 L HN 1.040 nan 8.230 nan 0.000 0.410 79 R N 1.348 122.141 120.500 0.489 0.000 2.629 79 R HA 0.614 4.954 4.340 -0.000 0.000 0.266 79 R C -3.175 173.136 176.300 0.017 0.000 1.051 79 R CA -1.810 54.449 56.100 0.265 0.000 0.895 79 R CB 1.709 32.106 30.300 0.162 0.000 1.246 79 R HN 0.113 nan 8.270 nan 0.000 0.459 80 P HA 0.123 nan 4.420 nan 0.000 0.271 80 P C -0.456 176.650 177.300 -0.324 0.000 1.218 80 P CA -0.140 62.437 63.100 -0.871 0.000 0.780 80 P CB 0.549 31.709 31.700 -0.900 0.000 0.901 81 I N 2.677 123.106 120.570 -0.234 0.000 2.395 81 I HA 0.126 4.295 4.170 -0.000 0.000 0.289 81 I C 0.741 176.803 176.117 -0.093 0.000 1.023 81 I CA -0.660 60.589 61.300 -0.086 0.000 1.350 81 I CB 0.579 38.568 38.000 -0.018 0.000 1.409 81 I HN 0.184 nan 8.210 nan 0.000 0.507 82 K N 5.115 125.481 120.400 -0.056 0.000 2.430 82 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 82 K C -0.704 175.875 176.600 -0.035 0.000 1.063 82 K CA -0.147 56.111 56.287 -0.048 0.000 1.071 82 K CB 0.251 32.734 32.500 -0.028 0.000 0.899 82 K HN 0.303 nan 8.250 nan 0.000 0.473 83 V N 4.626 124.516 119.914 -0.040 0.000 2.509 83 V HA 0.158 4.277 4.120 -0.000 0.000 0.284 83 V C 0.229 176.314 176.094 -0.015 0.000 1.047 83 V CA -0.286 62.000 62.300 -0.024 0.000 0.952 83 V CB 0.837 32.645 31.823 -0.026 0.000 0.988 83 V HN 0.919 nan 8.190 nan 0.000 0.469 84 D N 0.000 120.396 120.400 -0.007 0.000 6.856 84 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 84 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 84 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683