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 3bzd_1_A 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 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 A N 0.253 123.051 122.820 -0.037 0.000 2.223 3 A HA -0.060 4.259 4.320 -0.000 0.000 0.247 3 A C 1.024 178.657 177.584 0.081 0.000 2.041 3 A CA 2.532 54.566 52.037 -0.004 0.000 0.965 3 A CB -1.015 17.735 19.000 -0.416 0.000 0.749 3 A HN 1.594 nan 8.150 nan 0.000 0.510 4 V N -0.367 119.578 119.914 0.051 0.000 2.540 4 V HA 0.573 4.692 4.120 -0.000 0.000 0.302 4 V C -0.140 175.994 176.094 0.066 0.000 1.035 4 V CA 0.019 62.369 62.300 0.084 0.000 0.873 4 V CB 1.496 33.386 31.823 0.113 0.000 0.992 4 V HN 0.926 nan 8.190 nan 0.000 0.428 5 T N 1.764 116.353 114.554 0.057 0.000 2.861 5 T HA 0.710 5.060 4.350 -0.000 0.000 0.287 5 T C -0.701 174.036 174.700 0.061 0.000 1.003 5 T CA -0.838 61.297 62.100 0.058 0.000 0.977 5 T CB 1.877 70.775 68.868 0.049 0.000 0.996 5 T HN 0.590 nan 8.240 nan 0.000 0.448 6 Q N 1.242 121.090 119.800 0.081 0.000 2.194 6 Q HA 0.752 5.092 4.340 -0.000 0.000 0.245 6 Q C -0.529 175.533 176.000 0.103 0.000 0.993 6 Q CA -1.180 54.693 55.803 0.116 0.000 0.930 6 Q CB 1.766 30.614 28.738 0.182 0.000 1.238 6 Q HN 0.820 nan 8.270 nan 0.000 0.486 7 S N 0.534 116.308 115.700 0.123 0.000 2.584 7 S HA 0.474 4.944 4.470 -0.000 0.000 0.280 7 S C -2.900 171.745 174.600 0.075 0.000 1.162 7 S CA -1.116 57.133 58.200 0.081 0.000 0.951 7 S CB 1.629 64.868 63.200 0.065 0.000 1.108 7 S HN 0.362 nan 8.310 nan 0.000 0.464 8 P HA 0.475 nan 4.420 nan 0.000 0.281 8 P C 0.337 177.656 177.300 0.032 0.000 1.281 8 P CA -0.651 62.468 63.100 0.031 0.000 0.811 8 P CB 0.913 32.621 31.700 0.014 0.000 1.154 9 R N -0.128 120.387 120.500 0.025 0.000 2.093 9 R HA 0.137 4.477 4.340 -0.000 0.000 0.224 9 R C 0.139 176.443 176.300 0.007 0.000 1.101 9 R CA 1.060 57.171 56.100 0.018 0.000 0.979 9 R CB -0.032 30.279 30.300 0.017 0.000 0.877 9 R HN 0.540 nan 8.270 nan 0.000 0.441 10 N N 0.704 119.408 118.700 0.008 0.000 2.371 10 N HA 0.144 4.884 4.740 -0.000 0.000 0.291 10 N C -1.667 173.845 175.510 0.004 0.000 1.053 10 N CA -0.416 52.638 53.050 0.006 0.000 0.870 10 N CB 2.437 40.929 38.487 0.007 0.000 1.503 10 N HN -0.171 nan 8.380 nan 0.000 0.485 11 K N 1.384 121.786 120.400 0.003 0.000 2.535 11 K HA 0.374 4.694 4.320 -0.000 0.000 0.250 11 K C -1.520 175.080 176.600 0.001 0.000 0.948 11 K CA -0.672 55.613 56.287 -0.003 0.000 0.796 11 K CB 1.139 33.628 32.500 -0.019 0.000 1.216 11 K HN 0.231 nan 8.250 nan 0.000 0.432 12 V N 1.817 121.731 119.914 -0.000 0.000 2.326 12 V HA 0.961 5.081 4.120 -0.000 0.000 0.281 12 V C -0.302 175.790 176.094 -0.003 0.000 1.015 12 V CA -0.763 61.538 62.300 0.002 0.000 0.823 12 V CB 0.819 32.644 31.823 0.003 0.000 1.009 12 V HN 0.770 nan 8.190 nan 0.000 0.436 13 A N 4.401 127.218 122.820 -0.005 0.000 2.413 13 A HA 0.951 5.270 4.320 -0.000 0.000 0.307 13 A C -0.125 177.454 177.584 -0.008 0.000 1.087 13 A CA -0.459 51.572 52.037 -0.010 0.000 0.750 13 A CB 2.088 21.077 19.000 -0.019 0.000 1.296 13 A HN 1.985 nan 8.150 nan 0.000 0.423 14 V N -0.366 119.542 119.914 -0.010 0.000 2.732 14 V HA 0.539 4.659 4.120 -0.000 0.000 0.297 14 V C 0.360 176.446 176.094 -0.013 0.000 1.060 14 V CA -0.280 62.014 62.300 -0.010 0.000 1.038 14 V CB 0.605 32.423 31.823 -0.009 0.000 1.003 14 V HN 0.805 nan 8.190 nan 0.000 0.481 15 T N 4.509 119.056 114.554 -0.012 0.000 2.829 15 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 15 T C 1.131 175.819 174.700 -0.019 0.000 0.970 15 T CA 0.977 63.068 62.100 -0.016 0.000 1.168 15 T CB 0.252 69.112 68.868 -0.013 0.000 0.911 15 T HN 1.694 nan 8.240 nan 0.000 0.535 16 G N 3.629 112.414 108.800 -0.026 0.000 3.426 16 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.196 16 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.196 16 G C 0.138 175.019 174.900 -0.031 0.000 1.763 16 G CA -0.129 44.955 45.100 -0.027 0.000 1.210 16 G HN 0.911 nan 8.290 nan 0.000 0.472 17 E N 1.977 122.160 120.200 -0.028 0.000 2.485 17 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 17 E C 0.178 176.756 176.600 -0.037 0.000 1.090 17 E CA 0.535 56.918 56.400 -0.029 0.000 0.987 17 E CB 0.435 30.120 29.700 -0.024 0.000 0.974 17 E HN 0.536 nan 8.360 nan 0.000 0.455 18 K N 2.720 123.099 120.400 -0.036 0.000 2.284 18 K HA 0.218 4.537 4.320 -0.000 0.000 0.287 18 K C -1.397 175.175 176.600 -0.047 0.000 1.081 18 K CA -0.643 55.618 56.287 -0.043 0.000 0.910 18 K CB 0.786 33.265 32.500 -0.035 0.000 1.088 18 K HN 0.398 nan 8.250 nan 0.000 0.478 19 V N 3.942 123.819 119.914 -0.063 0.000 2.435 19 V HA 0.286 4.405 4.120 -0.000 0.000 0.290 19 V C -0.286 175.753 176.094 -0.092 0.000 1.030 19 V CA -0.768 61.487 62.300 -0.075 0.000 0.881 19 V CB 1.713 33.484 31.823 -0.086 0.000 0.983 19 V HN 0.823 nan 8.190 nan 0.000 0.445 20 T N 6.162 120.669 114.554 -0.078 0.000 2.779 20 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 20 T C -0.416 174.235 174.700 -0.081 0.000 0.987 20 T CA -0.387 61.667 62.100 -0.076 0.000 0.966 20 T CB 1.049 69.898 68.868 -0.032 0.000 0.933 20 T HN 0.349 nan 8.240 nan 0.000 0.442 21 L N 3.665 124.815 121.223 -0.121 0.000 2.280 21 L HA 0.458 4.797 4.340 -0.000 0.000 0.287 21 L C 0.495 177.482 176.870 0.195 0.000 1.023 21 L CA -0.765 54.047 54.840 -0.047 0.000 0.819 21 L CB 1.396 43.277 42.059 -0.296 0.000 1.212 21 L HN 0.753 nan 8.230 nan 0.000 0.420 22 S N 2.047 117.863 115.700 0.194 0.000 2.457 22 S HA 0.467 4.937 4.470 -0.000 0.000 0.289 22 S C -0.488 174.242 174.600 0.216 0.000 1.163 22 S CA -0.768 57.550 58.200 0.197 0.000 1.078 22 S CB 1.526 64.794 63.200 0.113 0.000 0.987 22 S HN 0.663 nan 8.310 nan 0.000 0.482 23 c N 4.630 123.330 118.600 0.167 0.000 2.563 23 c HA 0.841 5.411 4.570 -0.000 0.000 0.314 23 c C -1.071 173.037 174.090 0.031 0.000 1.199 23 c CA -0.221 56.127 56.329 0.033 0.000 1.564 23 c CB 0.834 43.185 42.510 -0.266 0.000 2.173 23 c HN 1.112 nan 8.230 nan 0.000 0.485 24 Q N 4.329 124.145 119.800 0.027 0.000 2.377 24 Q HA 0.684 5.024 4.340 -0.000 0.000 0.279 24 Q C -1.549 174.474 176.000 0.040 0.000 1.049 24 Q CA -0.650 55.175 55.803 0.037 0.000 0.825 24 Q CB 1.811 30.576 28.738 0.044 0.000 1.401 24 Q HN 0.852 nan 8.270 nan 0.000 0.404 25 Q N 0.088 119.915 119.800 0.045 0.000 2.486 25 Q HA 0.725 5.065 4.340 -0.000 0.000 0.274 25 Q C -0.088 175.951 176.000 0.064 0.000 1.076 25 Q CA -0.457 55.388 55.803 0.070 0.000 0.872 25 Q CB 1.852 30.646 28.738 0.094 0.000 1.383 25 Q HN 0.855 nan 8.270 nan 0.000 0.478 26 T N -4.943 109.663 114.554 0.086 0.000 3.092 26 T HA 0.176 4.526 4.350 -0.000 0.000 0.273 26 T C 0.507 175.246 174.700 0.066 0.000 0.898 26 T CA -0.009 62.130 62.100 0.065 0.000 0.868 26 T CB -0.270 68.635 68.868 0.062 0.000 1.228 26 T HN 0.515 nan 8.240 nan 0.000 0.555 27 N N 1.940 120.703 118.700 0.106 0.000 2.270 27 N HA 0.234 4.973 4.740 -0.000 0.000 0.198 27 N C -0.098 175.355 175.510 -0.094 0.000 1.117 27 N CA -0.150 52.922 53.050 0.038 0.000 0.845 27 N CB -0.196 38.386 38.487 0.159 0.000 0.980 27 N HN 0.227 nan 8.380 nan 0.000 0.486 28 N N 1.850 120.538 118.700 -0.021 0.000 2.652 28 N HA -0.250 4.490 4.740 -0.000 0.000 0.281 28 N C -1.353 174.091 175.510 -0.109 0.000 1.084 28 N CA 0.863 53.885 53.050 -0.046 0.000 0.775 28 N CB -0.875 37.574 38.487 -0.063 0.000 0.923 28 N HN 0.499 nan 8.380 nan 0.000 0.558 29 H N 1.158 120.205 119.070 -0.039 0.000 2.467 29 H HA 0.167 4.723 4.556 -0.000 0.000 0.331 29 H C 1.469 176.764 175.328 -0.055 0.000 1.120 29 H CA -0.532 55.485 56.048 -0.051 0.000 1.270 29 H CB 1.035 30.759 29.762 -0.063 0.000 1.466 29 H HN 0.311 nan 8.280 nan 0.000 0.504 30 N N 1.914 120.659 118.700 0.076 0.000 2.018 30 N HA -0.156 4.583 4.740 -0.000 0.000 0.196 30 N C -0.034 175.458 175.510 -0.029 0.000 1.043 30 N CA 1.121 54.181 53.050 0.016 0.000 0.856 30 N CB 0.063 38.573 38.487 0.038 0.000 1.042 30 N HN 0.563 nan 8.380 nan 0.000 0.423 31 N N 1.305 120.010 118.700 0.008 0.000 2.470 31 N HA 0.181 4.921 4.740 -0.000 0.000 0.268 31 N C -0.285 175.130 175.510 -0.158 0.000 1.136 31 N CA 0.500 53.480 53.050 -0.116 0.000 0.961 31 N CB 1.286 39.785 38.487 0.020 0.000 1.067 31 N HN 0.196 nan 8.380 nan 0.000 0.468 32 M N 2.129 121.497 119.600 -0.386 0.000 2.457 32 M HA 0.399 4.879 4.480 -0.000 0.000 0.300 32 M C -1.443 174.680 176.300 -0.295 0.000 1.141 32 M CA -0.676 54.491 55.300 -0.221 0.000 0.901 32 M CB 1.928 34.367 32.600 -0.268 0.000 1.687 32 M HN 0.384 nan 8.290 nan 0.000 0.449 33 Y N -0.370 119.962 120.300 0.054 0.000 2.545 33 Y HA 0.491 5.041 4.550 -0.000 0.000 0.348 33 Y C -1.366 174.500 175.900 -0.056 0.000 1.002 33 Y CA -0.730 57.387 58.100 0.029 0.000 1.039 33 Y CB 1.751 40.124 38.460 -0.146 0.000 1.271 33 Y HN 0.672 nan 8.280 nan 0.000 0.467 34 W N 2.612 123.908 121.300 -0.007 0.000 2.619 34 W HA 0.599 5.258 4.660 -0.001 0.000 0.327 34 W C -1.459 174.936 176.519 -0.207 0.000 1.027 34 W CA -0.451 56.845 57.345 -0.082 0.000 1.233 34 W CB 1.256 30.601 29.460 -0.192 0.000 1.370 34 W HN 0.489 nan 8.180 nan 0.000 0.453 35 Y N 2.183 122.910 120.300 0.712 0.000 2.630 35 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 35 Y C 0.026 176.062 175.900 0.226 0.000 1.051 35 Y CA -1.378 56.959 58.100 0.395 0.000 1.121 35 Y CB 2.460 41.138 38.460 0.364 0.000 1.299 35 Y HN 0.232 nan 8.280 nan 0.000 0.498 36 R N 2.098 122.769 120.500 0.284 0.000 2.579 36 R HA 0.284 4.624 4.340 -0.000 0.000 0.260 36 R C -2.103 174.187 176.300 -0.016 0.000 1.103 36 R CA -0.731 55.320 56.100 -0.081 0.000 0.942 36 R CB 1.925 32.004 30.300 -0.368 0.000 1.251 36 R HN 0.739 nan 8.270 nan 0.000 0.450 37 Q N 2.759 122.532 119.800 -0.045 0.000 2.421 37 Q HA 0.309 4.648 4.340 -0.000 0.000 0.280 37 Q C -1.378 174.607 176.000 -0.024 0.000 1.085 37 Q CA -0.650 55.138 55.803 -0.025 0.000 0.807 37 Q CB 1.766 30.494 28.738 -0.017 0.000 1.405 37 Q HN 0.558 nan 8.270 nan 0.000 0.419 38 D N 2.211 122.595 120.400 -0.027 0.000 2.525 38 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 38 D C 0.024 176.429 176.300 0.176 0.000 1.137 38 D CA 0.787 54.745 54.000 -0.069 0.000 0.868 38 D CB 0.399 40.932 40.800 -0.445 0.000 1.180 38 D HN 0.661 nan 8.370 nan 0.000 0.465 39 T N -0.213 114.428 114.554 0.145 0.000 2.476 39 T HA 0.168 4.518 4.350 -0.000 0.000 0.236 39 T C 1.141 175.989 174.700 0.245 0.000 1.100 39 T CA -0.044 62.161 62.100 0.175 0.000 1.485 39 T CB -0.951 67.994 68.868 0.127 0.000 1.093 39 T HN 0.806 nan 8.240 nan 0.000 0.495 40 G N 2.707 111.567 108.800 0.101 0.000 2.314 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.292 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.292 40 G C -0.083 174.658 174.900 -0.265 0.000 1.059 40 G CA 0.603 45.661 45.100 -0.070 0.000 0.982 40 G HN 1.042 nan 8.290 nan 0.000 0.505 41 H N -0.698 118.344 119.070 -0.047 0.000 4.265 41 H HA 0.715 5.270 4.556 -0.000 0.000 0.401 41 H C 1.188 176.468 175.328 -0.079 0.000 1.309 41 H CA 0.211 56.227 56.048 -0.055 0.000 0.947 41 H CB -0.145 29.591 29.762 -0.043 0.000 0.953 41 H HN 0.547 nan 8.280 nan 0.000 0.744 42 G N 0.189 109.047 108.800 0.097 0.000 2.441 42 G HA2 0.541 4.501 3.960 -0.000 0.000 0.334 42 G HA3 0.541 4.501 3.960 -0.000 0.000 0.334 42 G C -1.033 173.834 174.900 -0.054 0.000 1.161 42 G CA -0.724 44.359 45.100 -0.028 0.000 0.935 42 G HN 0.311 nan 8.290 nan 0.000 0.488 43 L N 0.961 122.103 121.223 -0.134 0.000 2.290 43 L HA 0.495 4.834 4.340 -0.000 0.000 0.284 43 L C 0.559 177.384 176.870 -0.076 0.000 1.078 43 L CA -0.373 54.377 54.840 -0.149 0.000 0.815 43 L CB 1.040 42.864 42.059 -0.390 0.000 1.162 43 L HN 0.320 nan 8.230 nan 0.000 0.435 44 R N 2.729 123.271 120.500 0.070 0.000 2.534 44 R HA 0.379 4.719 4.340 -0.000 0.000 0.301 44 R C -1.035 175.444 176.300 0.298 0.000 0.961 44 R CA -1.197 54.982 56.100 0.132 0.000 0.871 44 R CB 2.179 32.512 30.300 0.055 0.000 1.170 44 R HN 0.315 nan 8.270 nan 0.000 0.446 45 L N 5.604 127.032 121.223 0.341 0.000 2.638 45 L HA 0.044 4.384 4.340 -0.000 0.000 0.273 45 L C 0.686 177.578 176.870 0.037 0.000 1.147 45 L CA 0.713 55.680 54.840 0.211 0.000 0.941 45 L CB -0.062 42.087 42.059 0.150 0.000 1.251 45 L HN 0.692 nan 8.230 nan 0.000 0.479 46 I N 3.730 124.284 120.570 -0.026 0.000 2.270 46 I HA 0.028 4.197 4.170 -0.000 0.000 0.239 46 I C 0.401 176.319 176.117 -0.331 0.000 1.080 46 I CA 0.524 61.720 61.300 -0.173 0.000 1.383 46 I CB -0.279 37.580 38.000 -0.234 0.000 1.097 46 I HN 0.473 nan 8.210 nan 0.000 0.420 47 H N -0.714 118.419 119.070 0.105 0.000 2.996 47 H HA 0.445 5.001 4.556 -0.000 0.000 0.368 47 H C -1.537 173.999 175.328 0.347 0.000 1.185 47 H CA -0.817 55.361 56.048 0.217 0.000 1.160 47 H CB 2.172 32.012 29.762 0.131 0.000 1.820 47 H HN 0.069 nan 8.280 nan 0.000 0.547 48 Y N -0.669 119.780 120.300 0.248 0.000 2.665 48 Y HA 0.725 5.275 4.550 -0.000 0.000 0.336 48 Y C -0.696 175.127 175.900 -0.129 0.000 1.085 48 Y CA -1.528 56.592 58.100 0.033 0.000 1.096 48 Y CB 1.374 39.668 38.460 -0.277 0.000 1.301 48 Y HN 0.449 nan 8.280 nan 0.000 0.493 49 S N -0.186 115.182 115.700 -0.553 0.000 2.566 49 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 49 S C -1.081 173.097 174.600 -0.704 0.000 1.157 49 S CA -0.603 57.125 58.200 -0.787 0.000 0.938 49 S CB 0.346 62.944 63.200 -1.002 0.000 1.087 49 S HN 0.611 nan 8.310 nan 0.000 0.474 50 Y N 3.108 123.204 120.300 -0.341 0.000 2.457 50 Y HA 0.404 4.954 4.550 -0.001 0.000 0.292 50 Y C 1.637 177.421 175.900 -0.195 0.000 1.125 50 Y CA 0.718 58.689 58.100 -0.215 0.000 1.254 50 Y CB 0.054 38.424 38.460 -0.151 0.000 1.012 50 Y HN 0.871 nan 8.280 nan 0.000 0.555 51 G N -1.455 107.279 108.800 -0.109 0.000 2.556 51 G HA2 0.522 4.481 3.960 -0.000 0.000 0.294 51 G HA3 0.522 4.481 3.960 -0.000 0.000 0.294 51 G C -1.312 173.498 174.900 -0.150 0.000 1.516 51 G CA -0.620 44.415 45.100 -0.108 0.000 0.824 51 G HN 0.209 nan 8.290 nan 0.000 0.535 52 A N -0.413 122.331 122.820 -0.127 0.000 2.587 52 A HA 0.521 4.841 4.320 -0.000 0.000 0.233 52 A C 1.738 179.274 177.584 -0.080 0.000 1.049 52 A CA 1.821 53.794 52.037 -0.108 0.000 0.754 52 A CB -0.215 18.744 19.000 -0.068 0.000 0.977 52 A HN 2.861 nan 8.150 nan 0.000 0.509 53 G N 0.065 108.824 108.800 -0.069 0.000 2.221 53 G HA2 0.089 4.049 3.960 -0.000 0.000 0.265 53 G HA3 0.089 4.049 3.960 -0.000 0.000 0.265 53 G C 0.178 175.044 174.900 -0.057 0.000 1.041 53 G CA 1.015 46.087 45.100 -0.047 0.000 0.807 53 G HN 2.349 nan 8.290 nan 0.000 0.502 54 S N -1.007 114.637 115.700 -0.094 0.000 2.590 54 S HA 0.696 5.165 4.470 -0.000 0.000 0.286 54 S C -0.339 174.154 174.600 -0.179 0.000 1.147 54 S CA 0.932 59.072 58.200 -0.101 0.000 0.963 54 S CB 1.149 64.307 63.200 -0.070 0.000 1.124 54 S HN 1.759 nan 8.310 nan 0.000 0.458 55 T N 1.565 116.036 114.554 -0.138 0.000 2.932 55 T HA 0.861 5.210 4.350 -0.000 0.000 0.289 55 T C -1.249 173.326 174.700 -0.209 0.000 1.039 55 T CA -0.647 61.354 62.100 -0.164 0.000 1.024 55 T CB 1.837 70.713 68.868 0.013 0.000 1.090 55 T HN 0.529 nan 8.240 nan 0.000 0.496 56 E N 0.922 120.923 120.200 -0.330 0.000 2.340 56 E HA 0.341 4.691 4.350 -0.000 0.000 0.273 56 E C -0.856 175.897 176.600 0.255 0.000 0.891 56 E CA -0.960 55.335 56.400 -0.174 0.000 0.757 56 E CB 2.363 31.823 29.700 -0.400 0.000 1.231 56 E HN 0.632 nan 8.360 nan 0.000 0.439 57 K N 0.900 121.506 120.400 0.343 0.000 2.451 57 K HA 0.236 4.555 4.320 -0.000 0.000 0.280 57 K C 0.626 177.400 176.600 0.291 0.000 1.020 57 K CA 0.171 56.659 56.287 0.335 0.000 1.008 57 K CB 0.639 33.273 32.500 0.224 0.000 0.917 57 K HN 0.601 nan 8.250 nan 0.000 0.478 58 G N 1.821 110.674 108.800 0.087 0.000 2.714 58 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.197 58 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.197 58 G C 0.310 175.217 174.900 0.011 0.000 1.449 58 G CA -0.237 44.892 45.100 0.049 0.000 1.065 58 G HN 0.546 nan 8.290 nan 0.000 0.575 59 D N 0.020 120.424 120.400 0.007 0.000 2.075 59 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 59 D C 1.877 178.184 176.300 0.012 0.000 0.985 59 D CA 1.179 55.191 54.000 0.020 0.000 0.834 59 D CB -0.142 40.679 40.800 0.035 0.000 0.987 59 D HN 0.364 nan 8.370 nan 0.000 0.452 60 I N -1.067 119.506 120.570 0.004 0.000 2.889 60 I HA 0.224 4.394 4.170 -0.000 0.000 0.315 60 I C -1.817 174.309 176.117 0.016 0.000 1.207 60 I CA -1.441 59.873 61.300 0.022 0.000 1.202 60 I CB 0.666 38.694 38.000 0.047 0.000 1.693 60 I HN -0.227 nan 8.210 nan 0.000 0.538 61 P HA -0.186 nan 4.420 nan 0.000 0.214 61 P C 0.078 177.444 177.300 0.111 0.000 1.163 61 P CA 1.057 64.082 63.100 -0.125 0.000 0.889 61 P CB -0.182 31.497 31.700 -0.035 0.000 0.790 62 D N 1.113 121.567 120.400 0.090 0.000 2.836 62 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 62 D C 1.289 177.599 176.300 0.017 0.000 1.094 62 D CA 2.145 56.184 54.000 0.065 0.000 0.820 62 D CB -0.129 40.693 40.800 0.036 0.000 1.171 62 D HN 0.326 nan 8.370 nan 0.000 0.507 66 K N 1.040 121.536 120.400 0.161 0.000 2.378 66 K HA 0.956 5.275 4.320 -0.000 0.000 0.252 66 K C -1.060 175.493 176.600 -0.079 0.000 0.931 66 K CA -0.481 55.804 56.287 -0.004 0.000 0.794 66 K CB 2.136 34.624 32.500 -0.019 0.000 1.181 66 K HN 0.739 nan 8.250 nan 0.000 0.425 67 A N 0.783 123.487 122.820 -0.194 0.000 2.437 67 A HA 0.893 5.213 4.320 -0.000 0.000 0.288 67 A C -1.151 176.433 177.584 -0.000 0.000 1.201 67 A CA -0.616 51.324 52.037 -0.161 0.000 0.795 67 A CB 1.820 20.650 19.000 -0.283 0.000 1.359 67 A HN 0.507 nan 8.150 nan 0.000 0.435 68 S N -1.073 114.729 115.700 0.170 0.000 2.582 68 S HA 0.543 5.013 4.470 -0.000 0.000 0.287 68 S C -1.497 173.353 174.600 0.416 0.000 1.146 68 S CA -0.528 57.817 58.200 0.241 0.000 0.941 68 S CB 1.131 64.402 63.200 0.118 0.000 1.115 68 S HN 0.928 nan 8.310 nan 0.000 0.458 69 R N 5.139 125.765 120.500 0.210 0.000 2.310 69 R HA 0.556 4.896 4.340 -0.000 0.000 0.316 69 R C -2.100 174.194 176.300 -0.009 0.000 1.004 69 R CA -1.862 54.247 56.100 0.016 0.000 0.900 69 R CB 1.251 31.355 30.300 -0.326 0.000 1.152 69 R HN 0.453 nan 8.270 nan 0.000 0.513 70 P HA 0.129 nan 4.420 nan 0.000 0.261 70 P C -1.197 176.099 177.300 -0.006 0.000 1.268 70 P CA 0.106 63.214 63.100 0.012 0.000 0.833 70 P CB 0.676 32.397 31.700 0.035 0.000 1.231 71 S N -1.569 114.117 115.700 -0.022 0.000 2.581 71 S HA 0.123 4.593 4.470 -0.000 0.000 0.306 71 S C 0.790 175.362 174.600 -0.048 0.000 1.080 71 S CA -0.705 57.478 58.200 -0.027 0.000 0.925 71 S CB 0.832 64.028 63.200 -0.007 0.000 1.128 71 S HN -0.190 nan 8.310 nan 0.000 0.451 72 Q N 1.629 121.394 119.800 -0.059 0.000 2.245 72 Q HA -0.286 4.053 4.340 -0.000 0.000 0.220 72 Q C 1.574 177.542 176.000 -0.054 0.000 1.050 72 Q CA 2.748 58.512 55.803 -0.065 0.000 0.956 72 Q CB -0.264 28.446 28.738 -0.047 0.000 1.066 72 Q HN 1.029 nan 8.270 nan 0.000 0.430 73 E N 0.113 120.297 120.200 -0.027 0.000 2.463 73 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 73 E C 0.035 176.639 176.600 0.006 0.000 1.041 73 E CA 0.100 56.496 56.400 -0.006 0.000 0.879 73 E CB 0.327 30.031 29.700 0.008 0.000 0.997 73 E HN 0.136 nan 8.360 nan 0.000 0.478 74 Q N 0.338 120.139 119.800 0.002 0.000 2.347 74 Q HA 0.539 4.878 4.340 -0.000 0.000 0.271 74 Q C -2.138 173.926 176.000 0.108 0.000 1.064 74 Q CA -0.783 55.050 55.803 0.052 0.000 0.800 74 Q CB 1.418 30.189 28.738 0.054 0.000 1.304 74 Q HN 0.044 nan 8.270 nan 0.000 0.438 75 F N 1.101 121.033 119.950 -0.031 0.000 2.641 75 F HA 0.780 5.307 4.527 -0.001 0.000 0.308 75 F C -1.372 174.505 175.800 0.127 0.000 1.105 75 F CA -0.820 57.174 58.000 -0.011 0.000 0.964 75 F CB 2.303 41.216 39.000 -0.144 0.000 1.294 75 F HN 0.622 nan 8.300 nan 0.000 0.442 76 S N 3.927 119.807 115.700 0.301 0.000 2.536 76 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 76 S C -1.898 172.764 174.600 0.103 0.000 1.134 76 S CA -0.567 57.800 58.200 0.279 0.000 0.897 76 S CB 2.380 65.678 63.200 0.164 0.000 1.094 76 S HN 0.514 nan 8.310 nan 0.000 0.473 77 L N 2.986 124.182 121.223 -0.045 0.000 2.280 77 L HA 0.616 4.955 4.340 -0.000 0.000 0.287 77 L C -1.159 175.578 176.870 -0.221 0.000 1.023 77 L CA -0.398 54.197 54.840 -0.409 0.000 0.819 77 L CB 0.394 41.787 42.059 -1.111 0.000 1.212 77 L HN 0.660 nan 8.230 nan 0.000 0.420 78 I N 5.439 125.943 120.570 -0.111 0.000 2.428 78 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 78 I C -0.829 175.268 176.117 -0.033 0.000 0.985 78 I CA -0.488 60.773 61.300 -0.064 0.000 1.260 78 I CB 1.362 39.339 38.000 -0.039 0.000 1.389 78 I HN 0.385 nan 8.210 nan 0.000 0.484 79 L N 5.702 126.888 121.223 -0.062 0.000 2.457 79 L HA 0.282 4.622 4.340 -0.000 0.000 0.266 79 L C 0.416 177.235 176.870 -0.085 0.000 0.979 79 L CA -0.033 54.755 54.840 -0.087 0.000 0.857 79 L CB 1.610 43.614 42.059 -0.092 0.000 1.213 79 L HN 0.511 nan 8.230 nan 0.000 0.418 80 E N 0.911 121.059 120.200 -0.086 0.000 2.011 80 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 80 E C -0.025 176.537 176.600 -0.063 0.000 0.979 80 E CA 0.911 57.273 56.400 -0.064 0.000 0.822 80 E CB 0.384 30.051 29.700 -0.056 0.000 0.782 80 E HN 0.510 nan 8.360 nan 0.000 0.459 81 S N 1.007 116.664 115.700 -0.072 0.000 2.434 81 S HA 0.633 5.103 4.470 -0.000 0.000 0.318 81 S C -0.313 174.238 174.600 -0.081 0.000 1.062 81 S CA -0.410 57.752 58.200 -0.064 0.000 1.116 81 S CB 1.298 64.466 63.200 -0.053 0.000 0.977 81 S HN 0.489 nan 8.310 nan 0.000 0.480 82 A N 3.061 125.838 122.820 -0.071 0.000 2.475 82 A HA 0.609 4.929 4.320 -0.000 0.000 0.239 82 A C 0.780 178.332 177.584 -0.055 0.000 1.087 82 A CA -0.135 51.861 52.037 -0.068 0.000 0.779 82 A CB -0.005 18.967 19.000 -0.047 0.000 1.036 82 A HN 0.930 nan 8.150 nan 0.000 0.506 83 T N -2.360 112.167 114.554 -0.044 0.000 3.012 83 T HA 0.521 4.871 4.350 -0.000 0.000 0.330 83 T C -2.628 172.068 174.700 -0.007 0.000 1.321 83 T CA -1.067 61.016 62.100 -0.029 0.000 1.067 83 T CB 1.583 70.428 68.868 -0.039 0.000 1.235 83 T HN 0.199 nan 8.240 nan 0.000 0.479 84 P HA -0.190 nan 4.420 nan 0.000 0.218 84 P C 1.795 179.109 177.300 0.022 0.000 1.154 84 P CA 1.929 65.037 63.100 0.012 0.000 0.872 84 P CB -0.107 31.596 31.700 0.006 0.000 0.790 85 S N -0.112 115.597 115.700 0.015 0.000 2.406 85 S HA -0.317 4.152 4.470 -0.000 0.000 0.242 85 S C 1.682 176.316 174.600 0.057 0.000 1.079 85 S CA 1.596 59.810 58.200 0.023 0.000 1.133 85 S CB -1.447 61.758 63.200 0.009 0.000 1.005 85 S HN 0.429 nan 8.310 nan 0.000 0.443 86 Q N 1.008 120.853 119.800 0.075 0.000 2.594 86 Q HA 0.044 4.384 4.340 -0.000 0.000 0.219 86 Q C -0.212 175.916 176.000 0.213 0.000 0.980 86 Q CA 0.334 56.248 55.803 0.185 0.000 0.962 86 Q CB -0.518 28.305 28.738 0.141 0.000 0.987 86 Q HN 0.352 nan 8.270 nan 0.000 0.553 87 T N 0.454 115.080 114.554 0.120 0.000 2.761 87 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 87 T C -0.133 174.618 174.700 0.084 0.000 0.934 87 T CA -0.093 62.074 62.100 0.110 0.000 1.091 87 T CB 1.008 69.912 68.868 0.061 0.000 0.896 87 T HN 0.171 nan 8.240 nan 0.000 0.515 88 S N 2.741 118.502 115.700 0.103 0.000 2.979 88 S HA 0.510 4.980 4.470 -0.000 0.000 0.302 88 S C -1.862 172.719 174.600 -0.031 0.000 1.250 88 S CA -0.611 57.572 58.200 -0.027 0.000 1.148 88 S CB 0.512 63.600 63.200 -0.186 0.000 1.409 88 S HN 0.353 nan 8.310 nan 0.000 0.517 89 V N 2.545 122.366 119.914 -0.156 0.000 2.376 89 V HA 0.532 4.652 4.120 -0.000 0.000 0.287 89 V C -1.509 174.446 176.094 -0.231 0.000 1.015 89 V CA -0.428 61.810 62.300 -0.104 0.000 0.834 89 V CB 0.656 32.472 31.823 -0.012 0.000 1.001 89 V HN 0.706 nan 8.190 nan 0.000 0.428 90 Y N 4.623 124.861 120.300 -0.103 0.000 2.310 90 Y HA 0.674 5.223 4.550 -0.000 0.000 0.326 90 Y C -0.192 175.743 175.900 0.058 0.000 1.151 90 Y CA -0.481 57.610 58.100 -0.015 0.000 1.195 90 Y CB 1.107 39.432 38.460 -0.225 0.000 1.210 90 Y HN 0.494 nan 8.280 nan 0.000 0.483 91 F N 0.970 121.290 119.950 0.617 0.000 2.578 91 F HA 0.511 5.037 4.527 -0.000 0.000 0.311 91 F C -0.666 175.524 175.800 0.651 0.000 1.094 91 F CA -0.956 57.382 58.000 0.563 0.000 0.923 91 F CB 1.545 40.755 39.000 0.350 0.000 1.230 91 F HN 0.454 nan 8.300 nan 0.000 0.450 92 c N 2.909 121.812 118.600 0.505 0.000 2.417 92 c HA 0.970 5.540 4.570 -0.000 0.000 0.324 92 c C -0.474 173.743 174.090 0.212 0.000 1.240 92 c CA -0.098 56.211 56.329 -0.033 0.000 1.632 92 c CB -0.162 41.991 42.510 -0.595 0.000 2.241 92 c HN 0.951 nan 8.230 nan 0.000 0.499 93 A N 3.651 126.553 122.820 0.136 0.000 2.515 93 A HA 0.952 5.272 4.320 -0.000 0.000 0.296 93 A C -0.619 177.017 177.584 0.085 0.000 1.094 93 A CA -0.275 51.756 52.037 -0.011 0.000 0.718 93 A CB 1.668 20.446 19.000 -0.370 0.000 1.307 93 A HN 1.502 nan 8.150 nan 0.000 0.408 94 S N -0.453 115.232 115.700 -0.025 0.000 2.549 94 S HA 0.892 5.362 4.470 -0.000 0.000 0.280 94 S C -0.312 174.090 174.600 -0.329 0.000 1.109 94 S CA -0.207 57.973 58.200 -0.034 0.000 0.905 94 S CB 1.760 64.953 63.200 -0.012 0.000 1.081 94 S HN 2.048 nan 8.310 nan 0.000 0.477 95 G N -0.508 108.129 108.800 -0.272 0.000 2.731 95 G HA2 0.815 4.774 3.960 -0.000 0.000 0.298 95 G HA3 0.815 4.774 3.960 -0.000 0.000 0.298 95 G C -0.417 174.392 174.900 -0.151 0.000 1.424 95 G CA -0.436 44.499 45.100 -0.276 0.000 1.029 95 G HN 1.460 nan 8.290 nan 0.000 0.518 96 G N -0.943 107.791 108.800 -0.111 0.000 2.376 96 G HA2 0.535 4.494 3.960 -0.000 0.000 0.302 96 G HA3 0.535 4.494 3.960 -0.000 0.000 0.302 96 G C 0.495 175.490 174.900 0.158 0.000 1.586 96 G CA 0.528 45.745 45.100 0.195 0.000 0.907 96 G HN 2.109 nan 8.290 nan 0.000 0.655 97 G N -0.542 108.314 108.800 0.093 0.000 2.424 97 G HA2 0.339 4.299 3.960 -0.000 0.000 0.290 97 G HA3 0.339 4.299 3.960 -0.000 0.000 0.290 97 G C 1.741 176.658 174.900 0.029 0.000 0.912 97 G CA 1.823 46.951 45.100 0.046 0.000 1.142 97 G HN 2.812 nan 8.290 nan 0.000 0.501 98 G N -1.678 107.129 108.800 0.011 0.000 2.256 98 G HA2 0.112 4.072 3.960 -0.000 0.000 0.272 98 G HA3 0.112 4.072 3.960 -0.000 0.000 0.272 98 G C 0.222 175.094 174.900 -0.047 0.000 1.076 98 G CA 0.708 45.801 45.100 -0.012 0.000 0.882 98 G HN 1.719 nan 8.290 nan 0.000 0.497 99 T N -0.922 113.569 114.554 -0.105 0.000 2.843 99 T HA 0.731 5.081 4.350 -0.000 0.000 0.302 99 T C -1.444 173.021 174.700 -0.391 0.000 1.232 99 T CA -0.562 61.386 62.100 -0.253 0.000 1.009 99 T CB 2.285 70.997 68.868 -0.260 0.000 1.254 99 T HN 1.140 nan 8.240 nan 0.000 0.504 100 L N 2.002 122.947 121.223 -0.463 0.000 2.710 100 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 100 L C -2.001 174.707 176.870 -0.270 0.000 0.940 100 L CA -0.430 54.156 54.840 -0.423 0.000 0.944 100 L CB 0.777 42.633 42.059 -0.339 0.000 1.348 100 L HN 0.864 nan 8.230 nan 0.000 0.425 109 G N 0.173 109.240 108.800 0.444 0.000 2.553 109 G HA2 0.473 4.432 3.960 -0.000 0.000 0.278 109 G HA3 0.473 4.432 3.960 -0.000 0.000 0.278 109 G C 0.349 175.454 174.900 0.342 0.000 1.349 109 G CA -0.028 45.248 45.100 0.293 0.000 1.037 109 G HN 0.981 nan 8.290 nan 0.000 0.508 110 A N -1.499 121.430 122.820 0.183 0.000 2.308 110 A HA 0.607 4.927 4.320 -0.000 0.000 0.217 110 A C 1.218 178.783 177.584 -0.031 0.000 1.216 110 A CA 1.083 53.207 52.037 0.145 0.000 0.864 110 A CB -0.753 18.298 19.000 0.085 0.000 0.902 110 A HN 2.496 nan 8.150 nan 0.000 0.499 111 G N -1.376 107.294 108.800 -0.216 0.000 2.721 111 G HA2 0.044 4.004 3.960 -0.000 0.000 0.686 111 G HA3 0.044 4.004 3.960 -0.000 0.000 0.686 111 G C -0.474 174.278 174.900 -0.247 0.000 1.236 111 G CA -0.330 44.319 45.100 -0.750 0.000 0.786 111 G HN 0.634 nan 8.290 nan 0.000 0.616 112 T N 2.431 116.897 114.554 -0.147 0.000 2.786 112 T HA 0.598 4.947 4.350 -0.000 0.000 0.283 112 T C 0.453 175.165 174.700 0.020 0.000 0.992 112 T CA -0.637 61.458 62.100 -0.010 0.000 0.954 112 T CB 1.129 70.026 68.868 0.048 0.000 0.934 112 T HN 0.640 nan 8.240 nan 0.000 0.440 113 R N 2.434 122.939 120.500 0.007 0.000 2.207 113 R HA 0.539 4.879 4.340 -0.000 0.000 0.334 113 R C -0.759 175.571 176.300 0.051 0.000 1.013 113 R CA -0.771 55.346 56.100 0.028 0.000 0.858 113 R CB 0.738 31.042 30.300 0.008 0.000 1.094 113 R HN 0.324 nan 8.270 nan 0.000 0.457 114 L N 1.227 122.508 121.223 0.096 0.000 2.313 114 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 114 L C -0.866 176.045 176.870 0.068 0.000 1.010 114 L CA -0.216 54.674 54.840 0.083 0.000 0.814 114 L CB 2.398 44.536 42.059 0.132 0.000 1.304 114 L HN 0.518 nan 8.230 nan 0.000 0.441 115 S N 1.886 117.611 115.700 0.042 0.000 2.720 115 S HA 0.561 5.030 4.470 -0.000 0.000 0.278 115 S C -1.289 173.324 174.600 0.022 0.000 1.172 115 S CA -0.638 57.582 58.200 0.033 0.000 1.019 115 S CB 1.421 64.634 63.200 0.022 0.000 1.049 115 S HN 0.344 nan 8.310 nan 0.000 0.483 116 V N 4.468 124.397 119.914 0.026 0.000 2.275 116 V HA 0.530 4.649 4.120 -0.000 0.000 0.272 116 V C -0.290 175.809 176.094 0.009 0.000 1.028 116 V CA -0.555 61.754 62.300 0.014 0.000 0.810 116 V CB -0.067 31.767 31.823 0.019 0.000 1.043 116 V HN 0.785 nan 8.190 nan 0.000 0.453 117 L N 0.000 121.225 121.223 0.003 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.841 54.840 0.002 0.000 0.813 117 L CB 0.000 42.061 42.059 0.003 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502