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 3byt_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.067 52.037 0.051 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 A N 0.450 123.302 122.820 0.054 0.000 1.835 3 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 3 A C 1.031 178.612 177.584 -0.006 0.000 1.199 3 A CA 2.035 54.081 52.037 0.016 0.000 0.615 3 A CB -0.337 18.714 19.000 0.085 0.000 0.838 3 A HN 1.254 nan 8.150 nan 0.000 0.444 4 V N 0.429 120.373 119.914 0.050 0.000 2.472 4 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 4 V C -0.432 175.696 176.094 0.057 0.000 1.037 4 V CA -0.284 62.039 62.300 0.038 0.000 0.908 4 V CB 1.587 33.448 31.823 0.063 0.000 0.985 4 V HN 0.420 nan 8.190 nan 0.000 0.454 5 T N 5.366 119.945 114.554 0.043 0.000 2.812 5 T HA 0.448 4.798 4.350 -0.000 0.000 0.282 5 T C -0.586 174.154 174.700 0.067 0.000 0.990 5 T CA -0.523 61.610 62.100 0.056 0.000 0.960 5 T CB 1.219 70.114 68.868 0.045 0.000 0.948 5 T HN 0.650 nan 8.240 nan 0.000 0.438 6 Q N 1.478 121.328 119.800 0.084 0.000 2.245 6 Q HA 0.693 5.033 4.340 -0.000 0.000 0.256 6 Q C -0.532 175.537 176.000 0.115 0.000 0.942 6 Q CA -0.757 55.123 55.803 0.128 0.000 0.896 6 Q CB 2.006 30.829 28.738 0.141 0.000 1.272 6 Q HN 0.580 nan 8.270 nan 0.000 0.442 7 S N 2.209 117.989 115.700 0.135 0.000 2.614 7 S HA 0.514 4.984 4.470 -0.000 0.000 0.275 7 S C -2.521 172.122 174.600 0.071 0.000 1.161 7 S CA -1.309 56.942 58.200 0.085 0.000 0.969 7 S CB 1.279 64.520 63.200 0.069 0.000 1.059 7 S HN 0.395 nan 8.310 nan 0.000 0.482 8 P HA 0.406 nan 4.420 nan 0.000 0.318 8 P C -0.072 177.257 177.300 0.049 0.000 1.309 8 P CA -0.243 62.880 63.100 0.039 0.000 0.736 8 P CB 0.768 32.481 31.700 0.022 0.000 1.440 9 R N -1.871 118.652 120.500 0.038 0.000 2.316 9 R HA 0.295 4.635 4.340 -0.000 0.000 0.201 9 R C 0.157 176.475 176.300 0.029 0.000 0.888 9 R CA 0.248 56.369 56.100 0.035 0.000 1.041 9 R CB 0.228 30.548 30.300 0.033 0.000 1.115 9 R HN 0.436 nan 8.270 nan 0.000 0.559 10 N N 1.202 119.919 118.700 0.029 0.000 2.542 10 N HA 0.163 4.903 4.740 -0.000 0.000 0.288 10 N C -1.698 173.827 175.510 0.024 0.000 1.115 10 N CA -0.458 52.609 53.050 0.028 0.000 0.924 10 N CB 2.748 41.250 38.487 0.024 0.000 1.526 10 N HN -0.032 nan 8.380 nan 0.000 0.515 11 K N 1.273 121.689 120.400 0.027 0.000 2.395 11 K HA 0.662 4.982 4.320 -0.000 0.000 0.247 11 K C -1.403 175.209 176.600 0.020 0.000 0.973 11 K CA -0.652 55.645 56.287 0.017 0.000 0.828 11 K CB 2.064 34.566 32.500 0.003 0.000 1.272 11 K HN 0.191 nan 8.250 nan 0.000 0.439 12 V N 2.302 122.223 119.914 0.011 0.000 2.447 12 V HA 0.523 4.643 4.120 -0.000 0.000 0.292 12 V C -0.310 175.786 176.094 0.003 0.000 1.021 12 V CA -0.830 61.477 62.300 0.012 0.000 0.850 12 V CB 0.843 32.673 31.823 0.011 0.000 1.005 12 V HN 0.942 nan 8.190 nan 0.000 0.426 13 A N 4.491 127.313 122.820 0.003 0.000 2.420 13 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 13 A C -0.594 176.987 177.584 -0.006 0.000 1.228 13 A CA -0.731 51.300 52.037 -0.009 0.000 0.933 13 A CB 1.633 20.624 19.000 -0.015 0.000 1.428 13 A HN 0.650 nan 8.150 nan 0.000 0.493 14 V N -0.198 119.709 119.914 -0.013 0.000 2.656 14 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 14 V C 0.301 176.386 176.094 -0.015 0.000 1.051 14 V CA -0.508 61.785 62.300 -0.011 0.000 0.893 14 V CB 1.889 33.705 31.823 -0.012 0.000 0.999 14 V HN 0.990 nan 8.190 nan 0.000 0.426 15 T N 3.458 118.005 114.554 -0.012 0.000 2.939 15 T HA 0.283 4.633 4.350 -0.000 0.000 0.312 15 T C 1.337 176.024 174.700 -0.022 0.000 1.064 15 T CA 1.750 63.841 62.100 -0.016 0.000 1.136 15 T CB 0.307 69.168 68.868 -0.012 0.000 1.035 15 T HN 1.576 nan 8.240 nan 0.000 0.538 16 G N 2.236 111.018 108.800 -0.030 0.000 2.353 16 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.258 16 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.258 16 G C 0.214 175.091 174.900 -0.038 0.000 1.013 16 G CA 0.682 45.762 45.100 -0.034 0.000 0.622 16 G HN 0.889 nan 8.290 nan 0.000 0.535 17 E N 0.773 120.952 120.200 -0.036 0.000 2.458 17 E HA 0.231 4.581 4.350 -0.000 0.000 0.264 17 E C 0.207 176.775 176.600 -0.053 0.000 1.097 17 E CA 0.055 56.432 56.400 -0.039 0.000 0.973 17 E CB 0.250 29.930 29.700 -0.034 0.000 0.963 17 E HN 0.189 nan 8.360 nan 0.000 0.451 18 K N 2.770 123.136 120.400 -0.056 0.000 2.265 18 K HA 0.288 4.608 4.320 -0.000 0.000 0.267 18 K C -1.435 175.118 176.600 -0.078 0.000 0.994 18 K CA -0.587 55.658 56.287 -0.071 0.000 0.860 18 K CB 1.140 33.601 32.500 -0.065 0.000 1.099 18 K HN 0.314 nan 8.250 nan 0.000 0.448 19 V N 2.047 121.900 119.914 -0.101 0.000 2.769 19 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 19 V C -0.222 175.778 176.094 -0.156 0.000 1.061 19 V CA -0.867 61.364 62.300 -0.115 0.000 0.931 19 V CB 2.006 33.759 31.823 -0.116 0.000 1.010 19 V HN 0.743 nan 8.190 nan 0.000 0.433 20 T N 4.452 118.913 114.554 -0.156 0.000 2.937 20 T HA 0.655 5.005 4.350 -0.000 0.000 0.297 20 T C -0.784 173.796 174.700 -0.200 0.000 0.991 20 T CA -0.295 61.689 62.100 -0.193 0.000 0.990 20 T CB 0.970 69.758 68.868 -0.133 0.000 0.991 20 T HN 0.446 nan 8.240 nan 0.000 0.440 21 L N 2.834 123.859 121.223 -0.330 0.000 2.329 21 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 21 L C 0.609 177.379 176.870 -0.167 0.000 1.014 21 L CA -0.845 53.836 54.840 -0.265 0.000 0.814 21 L CB 1.823 43.607 42.059 -0.458 0.000 1.257 21 L HN 0.644 nan 8.230 nan 0.000 0.424 22 S N 1.551 117.304 115.700 0.089 0.000 2.608 22 S HA 0.627 5.097 4.470 -0.000 0.000 0.291 22 S C -0.666 174.197 174.600 0.438 0.000 1.146 22 S CA -0.661 57.671 58.200 0.219 0.000 1.043 22 S CB 1.809 65.079 63.200 0.116 0.000 1.037 22 S HN 0.760 nan 8.310 nan 0.000 0.520 23 c N 3.115 121.943 118.600 0.381 0.000 2.432 23 c HA 0.637 5.207 4.570 -0.000 0.000 0.334 23 c C -1.253 172.913 174.090 0.127 0.000 1.155 23 c CA -0.266 56.183 56.329 0.200 0.000 1.335 23 c CB 0.226 42.728 42.510 -0.014 0.000 1.964 23 c HN 1.014 nan 8.230 nan 0.000 0.444 24 Q N 3.855 123.701 119.800 0.076 0.000 2.325 24 Q HA 0.516 4.856 4.340 -0.000 0.000 0.262 24 Q C -0.404 175.601 176.000 0.008 0.000 0.968 24 Q CA 0.103 55.933 55.803 0.045 0.000 0.877 24 Q CB 1.606 30.368 28.738 0.040 0.000 1.253 24 Q HN 0.857 nan 8.270 nan 0.000 0.448 25 Q N -0.312 119.476 119.800 -0.021 0.000 2.241 25 Q HA 0.640 4.980 4.340 -0.000 0.000 0.262 25 Q C 0.138 176.075 176.000 -0.105 0.000 1.014 25 Q CA -0.613 55.144 55.803 -0.077 0.000 0.885 25 Q CB 1.324 29.988 28.738 -0.123 0.000 1.311 25 Q HN 0.576 nan 8.270 nan 0.000 0.461 26 T N -3.032 111.427 114.554 -0.158 0.000 2.959 26 T HA 0.141 4.491 4.350 -0.000 0.000 0.254 26 T C 0.612 175.176 174.700 -0.227 0.000 1.003 26 T CA 0.296 62.308 62.100 -0.147 0.000 0.950 26 T CB -0.279 68.527 68.868 -0.104 0.000 1.090 26 T HN 0.606 nan 8.240 nan 0.000 0.503 27 N N 2.720 121.181 118.700 -0.399 0.000 2.550 27 N HA 0.070 4.810 4.740 -0.000 0.000 0.186 27 N C 0.480 175.683 175.510 -0.511 0.000 1.110 27 N CA 0.230 52.921 53.050 -0.599 0.000 0.912 27 N CB -0.302 37.436 38.487 -1.248 0.000 0.968 27 N HN 0.432 nan 8.380 nan 0.000 0.448 28 N N 0.752 119.249 118.700 -0.338 0.000 2.708 28 N HA -0.223 4.517 4.740 -0.000 0.000 0.255 28 N C -1.397 174.056 175.510 -0.095 0.000 1.046 28 N CA 0.521 53.467 53.050 -0.173 0.000 0.715 28 N CB -1.239 37.192 38.487 -0.093 0.000 0.895 28 N HN 0.564 nan 8.380 nan 0.000 0.545 29 H N -0.377 118.655 119.070 -0.065 0.000 2.544 29 H HA 0.250 4.805 4.556 -0.001 0.000 0.342 29 H C 1.168 176.470 175.328 -0.044 0.000 1.185 29 H CA -0.583 55.439 56.048 -0.044 0.000 1.264 29 H CB 0.966 30.709 29.762 -0.031 0.000 1.607 29 H HN 0.252 nan 8.280 nan 0.000 0.550 30 N N 0.482 119.257 118.700 0.125 0.000 2.109 30 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 30 N C -0.336 175.174 175.510 0.001 0.000 1.034 30 N CA 0.513 53.594 53.050 0.052 0.000 0.846 30 N CB 0.103 38.628 38.487 0.064 0.000 1.010 30 N HN 0.434 nan 8.380 nan 0.000 0.425 31 N N 1.051 119.765 118.700 0.024 0.000 2.488 31 N HA 0.277 5.017 4.740 -0.000 0.000 0.274 31 N C -0.805 174.550 175.510 -0.259 0.000 1.111 31 N CA 0.501 53.458 53.050 -0.155 0.000 0.974 31 N CB 1.176 39.652 38.487 -0.018 0.000 1.089 31 N HN 0.134 nan 8.380 nan 0.000 0.465 32 M N 1.756 121.011 119.600 -0.575 0.000 2.501 32 M HA 0.410 4.890 4.480 -0.000 0.000 0.293 32 M C -1.546 174.410 176.300 -0.573 0.000 1.192 32 M CA -0.700 54.356 55.300 -0.406 0.000 0.886 32 M CB 1.972 34.367 32.600 -0.341 0.000 1.710 32 M HN 0.414 nan 8.290 nan 0.000 0.457 33 Y N -0.326 119.997 120.300 0.037 0.000 2.477 33 Y HA 0.487 5.037 4.550 -0.001 0.000 0.347 33 Y C -1.371 174.532 175.900 0.004 0.000 0.981 33 Y CA -0.710 57.427 58.100 0.062 0.000 1.033 33 Y CB 1.507 39.887 38.460 -0.132 0.000 1.245 33 Y HN 0.617 nan 8.280 nan 0.000 0.455 34 W N 2.845 124.264 121.300 0.199 0.000 2.411 34 W HA 0.590 5.250 4.660 0.001 0.000 0.317 34 W C -1.389 175.109 176.519 -0.035 0.000 1.030 34 W CA -0.636 56.758 57.345 0.082 0.000 1.239 34 W CB 1.043 30.472 29.460 -0.052 0.000 1.304 34 W HN 0.413 nan 8.180 nan 0.000 0.437 35 Y N 1.743 122.354 120.300 0.517 0.000 2.487 35 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 35 Y C 0.227 176.364 175.900 0.395 0.000 1.076 35 Y CA -1.411 56.921 58.100 0.387 0.000 1.115 35 Y CB 1.795 40.474 38.460 0.365 0.000 1.235 35 Y HN 0.178 nan 8.280 nan 0.000 0.468 36 R N 1.957 122.674 120.500 0.362 0.000 2.393 36 R HA 0.264 4.604 4.340 -0.000 0.000 0.315 36 R C -1.098 175.273 176.300 0.120 0.000 0.952 36 R CA -0.958 55.202 56.100 0.101 0.000 0.842 36 R CB 1.092 31.365 30.300 -0.045 0.000 1.163 36 R HN 0.742 nan 8.270 nan 0.000 0.450 37 Q N 3.575 123.435 119.800 0.100 0.000 2.369 37 Q HA 0.107 4.447 4.340 -0.000 0.000 0.247 37 Q C -1.446 174.571 176.000 0.028 0.000 1.083 37 Q CA -0.173 55.694 55.803 0.108 0.000 0.905 37 Q CB 0.779 29.674 28.738 0.261 0.000 1.305 37 Q HN 0.438 nan 8.270 nan 0.000 0.465 38 D N 2.168 122.594 120.400 0.043 0.000 2.421 38 D HA 0.157 4.797 4.640 -0.000 0.000 0.254 38 D C -0.774 175.522 176.300 -0.006 0.000 1.238 38 D CA -0.616 53.406 54.000 0.035 0.000 0.919 38 D CB 0.686 41.536 40.800 0.083 0.000 1.152 38 D HN 0.481 nan 8.370 nan 0.000 0.552 39 T N -0.062 114.465 114.554 -0.045 0.000 2.718 39 T HA 0.323 4.673 4.350 -0.000 0.000 0.265 39 T C 1.336 175.914 174.700 -0.203 0.000 1.014 39 T CA 0.511 62.555 62.100 -0.093 0.000 1.172 39 T CB 0.434 69.264 68.868 -0.063 0.000 1.007 39 T HN 1.157 nan 8.240 nan 0.000 0.500 40 G N 2.826 111.464 108.800 -0.270 0.000 2.697 40 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.200 40 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.200 40 G C 0.318 174.820 174.900 -0.664 0.000 1.106 40 G CA -0.044 44.729 45.100 -0.546 0.000 0.748 40 G HN 0.955 nan 8.290 nan 0.000 0.503 41 H N 0.981 120.047 119.070 -0.007 0.000 2.750 41 H HA 0.443 4.999 4.556 -0.000 0.000 0.239 41 H C 1.811 177.131 175.328 -0.014 0.000 1.210 41 H CA 0.330 56.376 56.048 -0.005 0.000 0.936 41 H CB 0.125 29.893 29.762 0.010 0.000 2.074 41 H HN 1.193 nan 8.280 nan 0.000 0.622 42 G N 2.109 110.914 108.800 0.009 0.000 2.684 42 G HA2 -0.378 3.583 3.960 -0.000 0.000 0.358 42 G HA3 -0.378 3.583 3.960 -0.000 0.000 0.358 42 G C 0.024 174.922 174.900 -0.003 0.000 1.164 42 G CA 0.742 45.824 45.100 -0.030 0.000 0.935 42 G HN 0.261 nan 8.290 nan 0.000 0.574 43 L N 2.110 123.318 121.223 -0.026 0.000 2.272 43 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 43 L C 0.558 177.531 176.870 0.170 0.000 1.032 43 L CA -0.308 54.547 54.840 0.026 0.000 0.810 43 L CB 1.664 43.613 42.059 -0.183 0.000 1.205 43 L HN 0.425 nan 8.230 nan 0.000 0.422 44 R N 3.527 124.173 120.500 0.244 0.000 2.460 44 R HA 0.470 4.810 4.340 -0.000 0.000 0.303 44 R C -0.918 175.562 176.300 0.301 0.000 0.968 44 R CA -1.134 55.109 56.100 0.237 0.000 0.889 44 R CB 1.843 32.226 30.300 0.138 0.000 1.123 44 R HN 0.329 nan 8.270 nan 0.000 0.455 45 L N 4.449 125.797 121.223 0.208 0.000 2.315 45 L HA 0.211 4.551 4.340 -0.000 0.000 0.283 45 L C 1.138 178.007 176.870 -0.002 0.000 1.089 45 L CA 0.272 55.122 54.840 0.017 0.000 0.833 45 L CB 0.458 42.504 42.059 -0.022 0.000 1.170 45 L HN 0.661 nan 8.230 nan 0.000 0.442 46 I N 3.432 123.973 120.570 -0.048 0.000 2.296 46 I HA 0.066 4.236 4.170 -0.000 0.000 0.242 46 I C 0.325 176.233 176.117 -0.349 0.000 1.087 46 I CA 0.336 61.512 61.300 -0.208 0.000 1.393 46 I CB -0.280 37.498 38.000 -0.370 0.000 1.093 46 I HN 0.506 nan 8.210 nan 0.000 0.421 47 H N -1.074 118.070 119.070 0.124 0.000 3.037 47 H HA 0.418 4.974 4.556 -0.000 0.000 0.336 47 H C -1.633 173.898 175.328 0.338 0.000 1.323 47 H CA -0.707 55.448 56.048 0.179 0.000 1.159 47 H CB 2.136 31.971 29.762 0.122 0.000 1.882 47 H HN 0.079 nan 8.280 nan 0.000 0.535 48 Y N -1.161 119.302 120.300 0.271 0.000 2.715 48 Y HA 0.742 5.292 4.550 -0.001 0.000 0.331 48 Y C -0.868 174.852 175.900 -0.300 0.000 1.197 48 Y CA -1.034 57.031 58.100 -0.059 0.000 1.079 48 Y CB 1.665 39.974 38.460 -0.251 0.000 1.298 48 Y HN 0.490 nan 8.280 nan 0.000 0.477 49 S N -0.613 114.651 115.700 -0.727 0.000 2.537 49 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 49 S C -1.738 172.495 174.600 -0.612 0.000 1.142 49 S CA -0.525 57.220 58.200 -0.759 0.000 0.870 49 S CB 0.706 63.246 63.200 -1.100 0.000 1.112 49 S HN 0.630 nan 8.310 nan 0.000 0.466 50 Y N 2.064 122.220 120.300 -0.240 0.000 2.607 50 Y HA 0.544 5.095 4.550 0.001 0.000 0.266 50 Y C 1.149 176.973 175.900 -0.126 0.000 1.178 50 Y CA 0.337 58.353 58.100 -0.139 0.000 1.226 50 Y CB 0.792 39.215 38.460 -0.061 0.000 1.144 50 Y HN 0.981 nan 8.280 nan 0.000 0.528 51 G N -0.572 108.211 108.800 -0.027 0.000 2.333 51 G HA2 0.366 4.326 3.960 -0.000 0.000 0.330 51 G HA3 0.366 4.326 3.960 -0.000 0.000 0.330 51 G C -1.178 173.686 174.900 -0.061 0.000 1.465 51 G CA -0.750 44.332 45.100 -0.030 0.000 0.996 51 G HN 0.270 nan 8.290 nan 0.000 0.655 52 A N -0.268 122.529 122.820 -0.040 0.000 2.566 52 A HA 0.614 4.934 4.320 -0.000 0.000 0.245 52 A C 1.850 179.421 177.584 -0.021 0.000 1.056 52 A CA 2.503 54.524 52.037 -0.027 0.000 0.757 52 A CB -0.205 18.788 19.000 -0.012 0.000 0.979 52 A HN 2.944 nan 8.150 nan 0.000 0.508 53 G N 1.099 109.888 108.800 -0.017 0.000 2.345 53 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 53 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 53 G C 0.730 175.616 174.900 -0.023 0.000 1.058 53 G CA 0.575 45.666 45.100 -0.015 0.000 0.632 53 G HN 1.932 nan 8.290 nan 0.000 0.508 54 S N 1.271 116.945 115.700 -0.043 0.000 2.499 54 S HA 0.614 5.084 4.470 -0.000 0.000 0.279 54 S C 0.465 174.983 174.600 -0.137 0.000 1.219 54 S CA 1.069 59.228 58.200 -0.067 0.000 1.062 54 S CB 1.120 64.309 63.200 -0.018 0.000 0.978 54 S HN 1.476 nan 8.310 nan 0.000 0.489 55 T N 1.203 115.681 114.554 -0.126 0.000 3.954 55 T HA 0.330 4.680 4.350 -0.000 0.000 0.226 55 T C -0.507 174.101 174.700 -0.153 0.000 1.049 55 T CA -0.712 61.323 62.100 -0.108 0.000 1.481 55 T CB -0.073 68.779 68.868 -0.026 0.000 0.853 55 T HN 0.531 nan 8.240 nan 0.000 0.632 56 E N 2.264 122.268 120.200 -0.326 0.000 2.534 56 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 56 E C 0.358 176.846 176.600 -0.187 0.000 0.981 56 E CA 0.479 56.650 56.400 -0.382 0.000 0.948 56 E CB 0.510 29.834 29.700 -0.628 0.000 0.934 56 E HN 0.460 nan 8.360 nan 0.000 0.459 57 K N 0.772 121.213 120.400 0.067 0.000 2.230 57 K HA 0.374 4.694 4.320 -0.000 0.000 0.253 57 K C 0.524 177.220 176.600 0.159 0.000 1.008 57 K CA 0.204 56.585 56.287 0.158 0.000 0.910 57 K CB 0.883 33.453 32.500 0.116 0.000 0.994 57 K HN 0.615 nan 8.250 nan 0.000 0.495 58 G N 0.108 108.935 108.800 0.046 0.000 3.356 58 G HA2 0.032 3.992 3.960 -0.000 0.000 0.178 58 G HA3 0.032 3.992 3.960 -0.000 0.000 0.178 58 G C -0.160 174.772 174.900 0.053 0.000 1.130 58 G CA -0.157 45.025 45.100 0.138 0.000 0.800 58 G HN 0.530 nan 8.290 nan 0.000 0.669 59 D N 0.166 120.587 120.400 0.034 0.000 2.197 59 D HA 0.007 4.647 4.640 -0.000 0.000 0.212 59 D C 1.607 177.913 176.300 0.010 0.000 0.963 59 D CA 0.812 54.828 54.000 0.027 0.000 0.864 59 D CB 0.114 40.932 40.800 0.030 0.000 1.009 59 D HN 0.366 nan 8.370 nan 0.000 0.479 60 I N -1.344 119.226 120.570 0.001 0.000 2.682 60 I HA 0.304 4.474 4.170 -0.000 0.000 0.302 60 I C -2.008 174.119 176.117 0.016 0.000 1.180 60 I CA -1.559 59.754 61.300 0.022 0.000 1.146 60 I CB 1.221 39.254 38.000 0.055 0.000 1.756 60 I HN -0.260 nan 8.210 nan 0.000 0.559 61 P HA -0.088 nan 4.420 nan 0.000 0.215 61 P C -0.137 177.272 177.300 0.182 0.000 1.157 61 P CA 0.687 63.701 63.100 -0.144 0.000 0.856 61 P CB -0.090 31.528 31.700 -0.137 0.000 0.786 62 D N 1.483 121.963 120.400 0.133 0.000 3.450 62 D HA 0.069 4.709 4.640 -0.000 0.000 0.202 62 D C 1.296 177.624 176.300 0.047 0.000 1.070 62 D CA 2.232 56.287 54.000 0.093 0.000 0.743 62 D CB -0.304 40.535 40.800 0.065 0.000 1.157 62 D HN 0.377 nan 8.370 nan 0.000 0.557 66 K N 1.179 121.609 120.400 0.049 0.000 2.443 66 K HA 0.991 5.311 4.320 -0.000 0.000 0.251 66 K C -1.044 175.372 176.600 -0.307 0.000 0.972 66 K CA -1.201 54.991 56.287 -0.158 0.000 0.833 66 K CB 3.031 35.463 32.500 -0.112 0.000 1.317 66 K HN 0.695 nan 8.250 nan 0.000 0.441 67 A N 0.370 122.939 122.820 -0.419 0.000 2.530 67 A HA 0.775 5.095 4.320 -0.000 0.000 0.288 67 A C -1.331 176.172 177.584 -0.134 0.000 1.172 67 A CA -0.666 51.175 52.037 -0.326 0.000 0.733 67 A CB 2.036 20.824 19.000 -0.354 0.000 1.320 67 A HN 0.430 nan 8.150 nan 0.000 0.419 68 S N -0.925 114.757 115.700 -0.029 0.000 2.614 68 S HA 0.545 5.015 4.470 -0.000 0.000 0.275 68 S C -1.140 173.630 174.600 0.283 0.000 1.161 68 S CA -0.502 57.744 58.200 0.076 0.000 0.969 68 S CB 1.132 64.332 63.200 0.000 0.000 1.059 68 S HN 0.731 nan 8.310 nan 0.000 0.482 69 R N 5.266 125.915 120.500 0.247 0.000 3.436 69 R HA 0.459 4.799 4.340 -0.000 0.000 0.247 69 R C -2.114 174.238 176.300 0.087 0.000 1.434 69 R CA -2.234 53.978 56.100 0.187 0.000 1.543 69 R CB 0.025 30.320 30.300 -0.008 0.000 1.289 69 R HN 0.389 nan 8.270 nan 0.000 0.664 70 P HA -0.122 nan 4.420 nan 0.000 0.213 70 P C -0.362 176.959 177.300 0.035 0.000 1.170 70 P CA 1.188 64.320 63.100 0.054 0.000 0.902 70 P CB 0.257 31.991 31.700 0.057 0.000 0.789 71 S N -3.498 112.225 115.700 0.039 0.000 2.667 71 S HA 0.356 4.826 4.470 -0.000 0.000 0.292 71 S C 0.823 175.427 174.600 0.007 0.000 1.126 71 S CA -0.704 57.507 58.200 0.018 0.000 0.881 71 S CB 1.698 64.908 63.200 0.017 0.000 1.132 71 S HN -0.198 nan 8.310 nan 0.000 0.492 72 Q N 0.795 120.590 119.800 -0.008 0.000 2.118 72 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 72 Q C 1.436 177.423 176.000 -0.022 0.000 0.998 72 Q CA 2.653 58.443 55.803 -0.022 0.000 0.872 72 Q CB -0.581 28.143 28.738 -0.023 0.000 0.925 72 Q HN 0.848 nan 8.270 nan 0.000 0.414 73 E N -0.622 119.572 120.200 -0.010 0.000 2.285 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 73 E C 0.048 176.668 176.600 0.034 0.000 0.997 73 E CA 0.571 56.966 56.400 -0.007 0.000 0.845 73 E CB 0.118 29.815 29.700 -0.005 0.000 0.782 73 E HN 0.208 nan 8.360 nan 0.000 0.491 74 Q N -0.054 119.787 119.800 0.067 0.000 2.333 74 Q HA 0.443 4.783 4.340 -0.000 0.000 0.267 74 Q C -1.771 174.379 176.000 0.250 0.000 1.012 74 Q CA -0.634 55.248 55.803 0.132 0.000 0.824 74 Q CB 0.771 29.569 28.738 0.101 0.000 1.290 74 Q HN 0.013 nan 8.270 nan 0.000 0.449 75 F N 3.285 123.298 119.950 0.106 0.000 2.671 75 F HA 0.574 5.101 4.527 0.001 0.000 0.332 75 F C -1.346 174.699 175.800 0.409 0.000 1.189 75 F CA -0.594 57.514 58.000 0.179 0.000 0.988 75 F CB 1.308 40.380 39.000 0.119 0.000 1.258 75 F HN 0.610 nan 8.300 nan 0.000 0.471 76 S N 5.676 121.442 115.700 0.111 0.000 2.568 76 S HA 0.855 5.325 4.470 -0.000 0.000 0.302 76 S C -1.458 172.834 174.600 -0.513 0.000 1.082 76 S CA -0.778 57.383 58.200 -0.065 0.000 1.009 76 S CB 2.326 65.510 63.200 -0.026 0.000 1.069 76 S HN 0.705 nan 8.310 nan 0.000 0.500 77 L N 1.848 122.553 121.223 -0.864 0.000 2.317 77 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 77 L C -1.675 174.882 176.870 -0.523 0.000 1.024 77 L CA -0.666 53.637 54.840 -0.895 0.000 0.810 77 L CB 1.128 42.282 42.059 -1.509 0.000 1.240 77 L HN 0.757 nan 8.230 nan 0.000 0.427 78 I N 5.644 126.029 120.570 -0.309 0.000 2.418 78 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 78 I C -0.964 175.087 176.117 -0.110 0.000 1.008 78 I CA -0.285 60.901 61.300 -0.191 0.000 1.104 78 I CB 1.612 39.522 38.000 -0.150 0.000 1.264 78 I HN 0.336 nan 8.210 nan 0.000 0.438 79 L N 6.669 127.803 121.223 -0.148 0.000 2.287 79 L HA 0.320 4.660 4.340 -0.000 0.000 0.280 79 L C 1.275 178.051 176.870 -0.156 0.000 1.055 79 L CA -0.219 54.507 54.840 -0.190 0.000 0.863 79 L CB 0.553 42.492 42.059 -0.201 0.000 1.245 79 L HN 0.583 nan 8.230 nan 0.000 0.432 80 E N 0.070 120.182 120.200 -0.147 0.000 2.219 80 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 80 E C 0.748 177.289 176.600 -0.098 0.000 0.998 80 E CA 1.152 57.487 56.400 -0.108 0.000 0.818 80 E CB -0.079 29.566 29.700 -0.091 0.000 0.741 80 E HN 0.303 nan 8.360 nan 0.000 0.477 81 S N -0.414 115.218 115.700 -0.114 0.000 2.689 81 S HA 0.541 5.011 4.470 -0.000 0.000 0.151 81 S C -0.569 173.973 174.600 -0.096 0.000 1.155 81 S CA -0.289 57.858 58.200 -0.088 0.000 1.144 81 S CB -0.475 62.682 63.200 -0.072 0.000 1.526 81 S HN 0.538 nan 8.310 nan 0.000 0.419 82 A N 3.176 125.941 122.820 -0.092 0.000 2.592 82 A HA 0.430 4.750 4.320 -0.000 0.000 0.250 82 A C 0.891 178.446 177.584 -0.049 0.000 1.017 82 A CA 1.170 53.164 52.037 -0.073 0.000 0.794 82 A CB -0.536 18.433 19.000 -0.053 0.000 0.917 82 A HN 1.282 nan 8.150 nan 0.000 0.515 83 T N 0.536 115.067 114.554 -0.039 0.000 2.930 83 T HA 0.677 5.027 4.350 -0.000 0.000 0.290 83 T C -2.356 172.345 174.700 0.002 0.000 1.052 83 T CA -1.720 60.367 62.100 -0.021 0.000 1.017 83 T CB 1.839 70.691 68.868 -0.025 0.000 1.137 83 T HN 0.191 nan 8.240 nan 0.000 0.511 84 P HA -0.068 nan 4.420 nan 0.000 0.220 84 P C 1.831 179.153 177.300 0.036 0.000 1.148 84 P CA 1.084 64.197 63.100 0.023 0.000 0.803 84 P CB -0.092 31.617 31.700 0.016 0.000 0.782 85 S N -0.634 115.085 115.700 0.031 0.000 2.440 85 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 85 S C 1.748 176.390 174.600 0.070 0.000 1.010 85 S CA 1.058 59.283 58.200 0.042 0.000 0.972 85 S CB -1.111 62.106 63.200 0.029 0.000 0.774 85 S HN 0.264 nan 8.310 nan 0.000 0.501 86 Q N 1.016 120.864 119.800 0.080 0.000 2.360 86 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 86 Q C -0.250 175.887 176.000 0.228 0.000 0.915 86 Q CA 0.078 55.984 55.803 0.172 0.000 0.943 86 Q CB 0.207 29.025 28.738 0.133 0.000 1.064 86 Q HN 0.486 nan 8.270 nan 0.000 0.511 87 T N 0.767 115.403 114.554 0.137 0.000 2.902 87 T HA 0.249 4.599 4.350 -0.000 0.000 0.301 87 T C 0.004 174.754 174.700 0.082 0.000 1.012 87 T CA 0.153 62.327 62.100 0.124 0.000 1.151 87 T CB 0.920 69.830 68.868 0.070 0.000 0.946 87 T HN 0.104 nan 8.240 nan 0.000 0.542 88 S N 1.618 117.354 115.700 0.061 0.000 2.690 88 S HA 0.321 4.791 4.470 -0.000 0.000 0.264 88 S C -1.684 172.839 174.600 -0.129 0.000 1.040 88 S CA -0.880 57.262 58.200 -0.095 0.000 0.869 88 S CB 0.315 63.363 63.200 -0.255 0.000 1.132 88 S HN 0.483 nan 8.310 nan 0.000 0.474 89 V N 2.779 122.591 119.914 -0.170 0.000 2.427 89 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 89 V C -1.161 174.799 176.094 -0.223 0.000 1.034 89 V CA -0.223 62.014 62.300 -0.104 0.000 0.893 89 V CB 0.773 32.587 31.823 -0.015 0.000 0.982 89 V HN 0.736 nan 8.190 nan 0.000 0.452 90 Y N 3.655 123.946 120.300 -0.015 0.000 2.468 90 Y HA 0.743 5.293 4.550 -0.000 0.000 0.342 90 Y C -0.485 175.445 175.900 0.050 0.000 1.021 90 Y CA -0.781 57.413 58.100 0.157 0.000 1.079 90 Y CB 2.010 40.597 38.460 0.211 0.000 1.226 90 Y HN 0.496 nan 8.280 nan 0.000 0.460 91 F N 1.550 121.844 119.950 0.573 0.000 2.578 91 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 91 F C -0.328 175.663 175.800 0.318 0.000 1.094 91 F CA -1.048 57.188 58.000 0.393 0.000 0.923 91 F CB 1.652 40.841 39.000 0.314 0.000 1.230 91 F HN 0.666 nan 8.300 nan 0.000 0.450 92 c N 1.367 120.035 118.600 0.114 0.000 2.971 92 c HA 1.046 5.616 4.570 -0.000 0.000 0.310 92 c C -0.772 173.311 174.090 -0.011 0.000 1.285 92 c CA -0.642 55.476 56.329 -0.353 0.000 1.593 92 c CB 1.019 42.684 42.510 -1.408 0.000 2.076 92 c HN 1.274 nan 8.230 nan 0.000 0.472 93 A N 1.291 124.081 122.820 -0.049 0.000 2.605 93 A HA 0.859 5.179 4.320 -0.000 0.000 0.294 93 A C -0.593 177.042 177.584 0.085 0.000 1.062 93 A CA 0.238 52.223 52.037 -0.087 0.000 0.682 93 A CB 1.008 19.669 19.000 -0.564 0.000 1.278 93 A HN 2.308 nan 8.150 nan 0.000 0.410 94 S N 0.395 116.178 115.700 0.138 0.000 2.454 94 S HA 0.786 5.256 4.470 -0.000 0.000 0.306 94 S C 0.094 174.941 174.600 0.411 0.000 1.100 94 S CA -0.033 58.332 58.200 0.275 0.000 1.087 94 S CB 1.518 64.847 63.200 0.215 0.000 1.019 94 S HN 1.957 nan 8.310 nan 0.000 0.480 95 G N 0.784 109.812 108.800 0.381 0.000 2.416 95 G HA2 0.561 4.521 3.960 -0.000 0.000 0.324 95 G HA3 0.561 4.521 3.960 -0.000 0.000 0.324 95 G C 0.589 175.409 174.900 -0.134 0.000 1.194 95 G CA -0.571 44.659 45.100 0.216 0.000 0.922 95 G HN 0.937 nan 8.290 nan 0.000 0.467 96 G N 0.836 109.468 108.800 -0.281 0.000 2.471 96 G HA2 0.411 4.371 3.960 -0.000 0.000 0.211 96 G HA3 0.411 4.371 3.960 -0.000 0.000 0.211 96 G C 0.928 175.756 174.900 -0.121 0.000 1.194 96 G CA 1.301 46.160 45.100 -0.401 0.000 0.816 96 G HN 1.296 nan 8.290 nan 0.000 0.545 97 G N -1.258 107.518 108.800 -0.040 0.000 4.103 97 G HA2 0.315 4.275 3.960 -0.000 0.000 0.123 97 G HA3 0.315 4.275 3.960 -0.000 0.000 0.123 97 G C 1.231 176.125 174.900 -0.010 0.000 1.189 97 G CA 0.831 45.926 45.100 -0.009 0.000 1.111 97 G HN 0.752 nan 8.290 nan 0.000 0.399 98 G N 0.430 109.216 108.800 -0.022 0.000 2.833 98 G HA2 0.377 4.337 3.960 -0.000 0.000 0.210 98 G HA3 0.377 4.337 3.960 -0.000 0.000 0.210 98 G C 0.608 175.472 174.900 -0.061 0.000 1.139 98 G CA 1.324 46.403 45.100 -0.036 0.000 0.771 98 G HN 0.589 nan 8.290 nan 0.000 0.535 99 T N 0.740 115.256 114.554 -0.064 0.000 2.899 99 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 99 T C -0.586 174.026 174.700 -0.147 0.000 1.004 99 T CA -0.129 61.886 62.100 -0.140 0.000 1.043 99 T CB 2.238 71.023 68.868 -0.140 0.000 1.013 99 T HN -0.083 nan 8.240 nan 0.000 0.518 100 L N 1.713 122.763 121.223 -0.288 0.000 2.436 100 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 100 L C -1.318 175.337 176.870 -0.358 0.000 0.974 100 L CA -0.915 53.764 54.840 -0.267 0.000 0.826 100 L CB 1.651 43.483 42.059 -0.378 0.000 1.291 100 L HN 0.727 nan 8.230 nan 0.000 0.406 109 G N -0.108 108.933 108.800 0.401 0.000 2.521 109 G HA2 0.551 4.511 3.960 -0.000 0.000 0.323 109 G HA3 0.551 4.511 3.960 -0.000 0.000 0.323 109 G C 0.511 175.614 174.900 0.339 0.000 1.211 109 G CA -0.277 44.986 45.100 0.272 0.000 0.979 109 G HN 1.020 nan 8.290 nan 0.000 0.490 110 A N -1.083 121.864 122.820 0.212 0.000 2.131 110 A HA 0.438 4.758 4.320 -0.000 0.000 0.220 110 A C 1.576 179.238 177.584 0.130 0.000 1.158 110 A CA 1.908 54.062 52.037 0.196 0.000 0.665 110 A CB -0.961 18.108 19.000 0.115 0.000 0.795 110 A HN 2.616 nan 8.150 nan 0.000 0.460 111 G N -3.473 105.262 108.800 -0.107 0.000 2.629 111 G HA2 0.192 4.152 3.960 -0.000 0.000 0.686 111 G HA3 0.192 4.152 3.960 -0.000 0.000 0.686 111 G C -0.524 174.243 174.900 -0.222 0.000 1.232 111 G CA -0.346 44.390 45.100 -0.607 0.000 0.803 111 G HN 0.714 nan 8.290 nan 0.000 0.638 112 T N 1.204 115.644 114.554 -0.189 0.000 2.906 112 T HA 0.510 4.859 4.350 -0.000 0.000 0.302 112 T C 0.347 175.077 174.700 0.051 0.000 1.002 112 T CA -0.598 61.513 62.100 0.018 0.000 0.988 112 T CB 1.164 70.112 68.868 0.134 0.000 0.972 112 T HN 0.728 nan 8.240 nan 0.000 0.447 113 R N 3.616 124.136 120.500 0.033 0.000 2.267 113 R HA 0.555 4.895 4.340 -0.000 0.000 0.319 113 R C -1.128 175.221 176.300 0.082 0.000 1.067 113 R CA -0.560 55.572 56.100 0.053 0.000 0.936 113 R CB 0.235 30.554 30.300 0.031 0.000 1.006 113 R HN 0.427 nan 8.270 nan 0.000 0.452 114 L N 3.935 125.231 121.223 0.122 0.000 2.404 114 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 114 L C -1.281 175.654 176.870 0.109 0.000 0.980 114 L CA -0.083 54.834 54.840 0.128 0.000 0.836 114 L CB 2.134 44.327 42.059 0.223 0.000 1.238 114 L HN 0.664 nan 8.230 nan 0.000 0.408 115 S N 4.064 119.805 115.700 0.068 0.000 2.530 115 S HA 0.724 5.194 4.470 -0.000 0.000 0.322 115 S C -0.580 174.044 174.600 0.040 0.000 1.085 115 S CA -0.711 57.520 58.200 0.052 0.000 1.096 115 S CB 1.330 64.552 63.200 0.036 0.000 0.988 115 S HN 0.419 nan 8.310 nan 0.000 0.466 116 V N 5.486 125.425 119.914 0.041 0.000 2.385 116 V HA 0.339 4.459 4.120 -0.000 0.000 0.269 116 V C 0.267 176.371 176.094 0.017 0.000 1.043 116 V CA -0.483 61.832 62.300 0.025 0.000 0.906 116 V CB 0.452 32.291 31.823 0.027 0.000 0.995 116 V HN 0.869 nan 8.190 nan 0.000 0.467 117 L N 0.000 121.229 121.223 0.010 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.845 54.840 0.008 0.000 0.813 117 L CB 0.000 42.062 42.059 0.006 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502